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 1z08_1_C DATA FIRST_RESID 17 DATA SEQUENCE AYSFKVVLLG EGCVGKTSLV LRYCENKFND KHITTLGASF LTKKLNIGGK DATA SEQUENCE RVNLAIWDTA GQERFHALGP IYYRDSNGAI LVYDITDEDS FQKVKNWVKE DATA SEQUENCE LRKMLGNEIC LCIVGNKIDL EKERHVSIQE AESYAESVGA KHYHTSAKQN DATA SEQUENCE KGIEELFLDL CKRMIET 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.473 177.584 -0.184 0.000 1.274 17 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 17 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 18 Y N 1.255 121.451 120.300 -0.173 0.000 2.365 18 Y HA 0.512 5.061 4.550 -0.001 0.000 0.340 18 Y C 0.912 176.469 175.900 -0.571 0.000 1.016 18 Y CA 0.061 57.922 58.100 -0.399 0.000 1.196 18 Y CB 1.560 39.780 38.460 -0.401 0.000 1.167 18 Y HN 0.504 nan 8.280 nan 0.000 0.509 19 S N 4.964 120.367 115.700 -0.496 0.000 2.433 19 S HA 0.609 5.079 4.470 -0.001 0.000 0.310 19 S C -0.974 173.357 174.600 -0.448 0.000 1.097 19 S CA -0.704 57.282 58.200 -0.356 0.000 1.103 19 S CB 0.077 63.179 63.200 -0.164 0.000 0.992 19 S HN 0.432 nan 8.310 nan 0.000 0.469 20 F N 1.895 121.905 119.950 0.100 0.000 2.520 20 F HA 0.491 5.018 4.527 -0.000 0.000 0.322 20 F C 0.302 176.162 175.800 0.099 0.000 1.103 20 F CA -1.044 57.011 58.000 0.092 0.000 0.926 20 F CB 1.573 40.631 39.000 0.096 0.000 1.154 20 F HN 0.274 nan 8.300 nan 0.000 0.453 21 K N 3.022 123.593 120.400 0.285 0.000 2.213 21 K HA 0.674 4.994 4.320 -0.001 0.000 0.270 21 K C -1.619 175.099 176.600 0.195 0.000 1.002 21 K CA -0.392 56.033 56.287 0.231 0.000 0.868 21 K CB 1.329 33.895 32.500 0.109 0.000 1.093 21 K HN 0.544 nan 8.250 nan 0.000 0.454 22 V N 5.103 125.169 119.914 0.254 0.000 2.604 22 V HA 0.369 4.488 4.120 -0.001 0.000 0.305 22 V C -0.482 175.729 176.094 0.194 0.000 1.043 22 V CA -0.918 61.484 62.300 0.170 0.000 0.888 22 V CB 1.708 33.641 31.823 0.183 0.000 0.995 22 V HN 0.643 nan 8.190 nan 0.000 0.429 23 V N 3.322 123.264 119.914 0.047 0.000 2.628 23 V HA 0.654 4.774 4.120 -0.001 0.000 0.306 23 V C -0.687 175.447 176.094 0.066 0.000 1.045 23 V CA -0.843 61.465 62.300 0.013 0.000 0.905 23 V CB 1.992 33.624 31.823 -0.319 0.000 0.997 23 V HN 0.567 nan 8.190 nan 0.000 0.436 24 L N 4.896 126.244 121.223 0.209 0.000 2.289 24 L HA 0.653 4.993 4.340 -0.001 0.000 0.285 24 L C -0.371 176.555 176.870 0.093 0.000 1.049 24 L CA -0.053 54.869 54.840 0.136 0.000 0.804 24 L CB 1.121 43.290 42.059 0.184 0.000 1.195 24 L HN 0.710 nan 8.230 nan 0.000 0.428 25 L N 2.273 123.428 121.223 -0.114 0.000 2.393 25 L HA 0.947 5.287 4.340 -0.001 0.000 0.260 25 L C 0.060 176.806 176.870 -0.206 0.000 1.002 25 L CA -0.562 54.063 54.840 -0.358 0.000 0.818 25 L CB 2.426 43.856 42.059 -1.048 0.000 1.369 25 L HN 0.733 nan 8.230 nan 0.000 0.412 26 G N 0.341 109.098 108.800 -0.073 0.000 2.361 26 G HA2 0.126 4.086 3.960 -0.001 0.000 0.305 26 G HA3 0.126 4.086 3.960 -0.001 0.000 0.305 26 G C -1.614 173.401 174.900 0.191 0.000 1.367 26 G CA -0.869 44.310 45.100 0.132 0.000 0.951 26 G HN 0.332 nan 8.290 nan 0.000 0.615 27 E N -0.495 119.819 120.200 0.191 0.000 2.416 27 E HA 0.340 4.690 4.350 -0.001 0.000 0.254 27 E C 1.746 178.418 176.600 0.119 0.000 1.241 27 E CA 0.399 56.893 56.400 0.157 0.000 0.969 27 E CB 0.576 30.356 29.700 0.133 0.000 0.999 27 E HN 0.836 nan 8.360 nan 0.000 0.481 28 G N -0.134 108.719 108.800 0.087 0.000 2.559 28 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 28 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 28 G C 0.886 175.766 174.900 -0.033 0.000 1.126 28 G CA 0.379 45.507 45.100 0.047 0.000 0.778 28 G HN 0.424 nan 8.290 nan 0.000 0.543 29 C N 0.414 119.709 119.300 -0.007 0.000 3.255 29 C HA 0.260 4.720 4.460 -0.001 0.000 0.282 29 C C 2.427 177.446 174.990 0.048 0.000 1.441 29 C CA -0.223 58.777 59.018 -0.030 0.000 1.785 29 C CB -0.252 27.462 27.740 -0.044 0.000 2.583 29 C HN 0.333 nan 8.230 nan 0.000 0.615 30 V N -0.511 119.451 119.914 0.080 0.000 2.719 30 V HA 0.348 4.468 4.120 -0.001 0.000 0.252 30 V C 1.414 177.563 176.094 0.092 0.000 1.065 30 V CA 1.941 64.298 62.300 0.095 0.000 1.086 30 V CB -0.888 31.004 31.823 0.115 0.000 0.700 30 V HN 0.709 nan 8.190 nan 0.000 0.467 31 G N 0.187 109.051 108.800 0.106 0.000 2.181 31 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.152 31 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.152 31 G C 0.428 175.399 174.900 0.119 0.000 1.026 31 G CA 0.301 45.477 45.100 0.125 0.000 0.699 31 G HN 0.487 nan 8.290 nan 0.000 0.497 32 K N -0.396 120.071 120.400 0.111 0.000 1.991 32 K HA -0.100 4.220 4.320 -0.001 0.000 0.212 32 K C 2.596 179.273 176.600 0.129 0.000 1.049 32 K CA 2.053 58.407 56.287 0.111 0.000 0.932 32 K CB -0.354 32.212 32.500 0.110 0.000 0.717 32 K HN 0.318 nan 8.250 nan 0.000 0.441 33 T N 1.022 115.645 114.554 0.116 0.000 2.720 33 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 33 T C 2.122 176.881 174.700 0.098 0.000 1.037 33 T CA 1.588 63.745 62.100 0.095 0.000 1.144 33 T CB -0.231 68.670 68.868 0.055 0.000 0.864 33 T HN 0.153 nan 8.240 nan 0.000 0.444 34 S N 1.292 117.058 115.700 0.110 0.000 2.383 34 S HA 0.007 4.477 4.470 -0.001 0.000 0.229 34 S C 2.013 176.742 174.600 0.214 0.000 1.030 34 S CA 0.842 59.141 58.200 0.164 0.000 1.002 34 S CB -0.475 62.870 63.200 0.243 0.000 0.829 34 S HN 0.366 nan 8.310 nan 0.000 0.467 35 L N 0.917 122.255 121.223 0.192 0.000 2.017 35 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 35 L C 2.364 179.388 176.870 0.258 0.000 1.073 35 L CA 1.033 56.002 54.840 0.216 0.000 0.745 35 L CB -0.748 41.419 42.059 0.180 0.000 0.894 35 L HN 0.215 nan 8.230 nan 0.000 0.432 36 V N -0.240 119.809 119.914 0.225 0.000 2.295 36 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 36 V C 2.357 178.517 176.094 0.109 0.000 1.049 36 V CA 1.628 64.037 62.300 0.182 0.000 1.024 36 V CB -0.500 31.417 31.823 0.157 0.000 0.648 36 V HN 0.317 nan 8.190 nan 0.000 0.447 37 L N 0.425 121.705 121.223 0.095 0.000 2.046 37 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 37 L C 2.548 179.463 176.870 0.074 0.000 1.077 37 L CA 2.087 56.961 54.840 0.057 0.000 0.747 37 L CB -0.651 41.434 42.059 0.043 0.000 0.896 37 L HN 0.246 nan 8.230 nan 0.000 0.432 38 R N -1.512 119.071 120.500 0.138 0.000 2.066 38 R HA -0.247 4.093 4.340 -0.001 0.000 0.232 38 R C 2.270 178.635 176.300 0.109 0.000 1.131 38 R CA 2.019 58.204 56.100 0.141 0.000 0.955 38 R CB -1.200 29.211 30.300 0.185 0.000 0.851 38 R HN 0.504 nan 8.270 nan 0.000 0.432 39 Y N -0.268 120.012 120.300 -0.032 0.000 2.181 39 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 39 Y C 2.071 177.866 175.900 -0.175 0.000 1.146 39 Y CA 1.652 59.662 58.100 -0.149 0.000 1.164 39 Y CB -0.507 37.706 38.460 -0.411 0.000 0.982 39 Y HN 0.179 nan 8.280 nan 0.000 0.515 40 C N -0.375 118.796 119.300 -0.215 0.000 2.504 40 C HA 0.040 4.500 4.460 -0.001 0.000 0.279 40 C C 2.025 176.901 174.990 -0.190 0.000 1.358 40 C CA 0.918 59.769 59.018 -0.278 0.000 1.747 40 C CB -0.541 27.100 27.740 -0.166 0.000 2.037 40 C HN 0.559 nan 8.230 nan 0.000 0.503 41 E N -0.297 119.837 120.200 -0.109 0.000 2.601 41 E HA 0.066 4.416 4.350 -0.001 0.000 0.219 41 E C -0.045 176.528 176.600 -0.044 0.000 0.964 41 E CA -0.131 56.224 56.400 -0.075 0.000 1.050 41 E CB 0.046 29.714 29.700 -0.053 0.000 1.068 41 E HN 0.352 nan 8.360 nan 0.000 0.496 42 N N 2.114 120.795 118.700 -0.031 0.000 2.725 42 N HA -0.189 4.551 4.740 -0.001 0.000 0.251 42 N C -1.350 174.182 175.510 0.037 0.000 1.031 42 N CA 0.945 53.998 53.050 0.004 0.000 0.720 42 N CB -0.805 37.673 38.487 -0.016 0.000 0.930 42 N HN 0.126 nan 8.380 nan 0.000 0.543 43 K N -0.169 120.268 120.400 0.063 0.000 2.395 43 K HA 0.681 5.001 4.320 -0.001 0.000 0.247 43 K C -1.064 175.651 176.600 0.191 0.000 0.973 43 K CA -0.759 55.583 56.287 0.092 0.000 0.828 43 K CB 1.647 34.170 32.500 0.039 0.000 1.272 43 K HN 0.090 nan 8.250 nan 0.000 0.439 44 F N 0.922 120.878 119.950 0.009 0.000 2.628 44 F HA 0.416 4.943 4.527 -0.001 0.000 0.309 44 F C -1.653 174.157 175.800 0.016 0.000 1.108 44 F CA -0.672 57.339 58.000 0.019 0.000 0.971 44 F CB 1.791 40.805 39.000 0.024 0.000 1.279 44 F HN 0.387 nan 8.300 nan 0.000 0.441 45 N N 4.433 122.657 118.700 -0.794 0.000 2.314 45 N HA 0.186 4.925 4.740 -0.001 0.000 0.294 45 N C -0.267 174.758 175.510 -0.809 0.000 1.029 45 N CA -0.481 52.237 53.050 -0.555 0.000 0.845 45 N CB 2.006 40.302 38.487 -0.317 0.000 1.321 45 N HN 0.657 nan 8.380 nan 0.000 0.481 46 D N 0.651 120.864 120.400 -0.312 0.000 2.219 46 D HA -0.088 4.551 4.640 -0.001 0.000 0.205 46 D C 0.553 176.797 176.300 -0.094 0.000 0.970 46 D CA 1.237 55.172 54.000 -0.109 0.000 0.851 46 D CB 0.528 41.361 40.800 0.054 0.000 0.943 46 D HN 0.419 nan 8.370 nan 0.000 0.488 47 K N 0.769 121.107 120.400 -0.105 0.000 2.350 47 K HA -0.037 4.283 4.320 -0.001 0.000 0.279 47 K C -0.204 176.370 176.600 -0.043 0.000 1.027 47 K CA -0.336 55.921 56.287 -0.049 0.000 0.969 47 K CB 0.504 32.970 32.500 -0.057 0.000 0.954 47 K HN -0.057 nan 8.250 nan 0.000 0.474 48 H N 5.308 124.342 119.070 -0.060 0.000 2.934 48 H HA 0.118 4.674 4.556 -0.000 0.000 0.273 48 H C -0.370 174.936 175.328 -0.037 0.000 1.121 48 H CA -0.512 55.509 56.048 -0.044 0.000 1.451 48 H CB 0.056 29.812 29.762 -0.011 0.000 1.469 48 H HN 0.332 nan 8.280 nan 0.000 0.476 49 I N 5.834 126.160 120.570 -0.406 0.000 2.396 49 I HA 0.038 4.207 4.170 -0.001 0.000 0.289 49 I C 0.453 176.251 176.117 -0.530 0.000 1.056 49 I CA -0.103 60.980 61.300 -0.362 0.000 1.365 49 I CB 0.476 38.358 38.000 -0.197 0.000 1.407 49 I HN 0.657 nan 8.210 nan 0.000 0.509 50 T N 6.200 120.519 114.554 -0.391 0.000 2.723 50 T HA 0.329 4.678 4.350 -0.001 0.000 0.297 50 T C 0.679 175.305 174.700 -0.122 0.000 0.925 50 T CA -0.426 61.528 62.100 -0.244 0.000 1.030 50 T CB 0.349 69.152 68.868 -0.109 0.000 0.905 50 T HN 0.732 nan 8.240 nan 0.000 0.502 51 T N -0.704 113.799 114.554 -0.085 0.000 2.945 51 T HA 0.789 5.139 4.350 -0.001 0.000 0.286 51 T C -0.111 174.574 174.700 -0.025 0.000 1.025 51 T CA -1.013 61.058 62.100 -0.048 0.000 1.039 51 T CB 1.119 69.967 68.868 -0.034 0.000 1.068 51 T HN 0.515 nan 8.240 nan 0.000 0.497 52 L N 0.470 121.682 121.223 -0.019 0.000 2.325 52 L HA 0.947 5.287 4.340 -0.001 0.000 0.281 52 L C 0.817 177.685 176.870 -0.002 0.000 1.004 52 L CA -0.219 54.612 54.840 -0.014 0.000 0.823 52 L CB 0.040 42.092 42.059 -0.013 0.000 1.236 52 L HN 1.893 nan 8.230 nan 0.000 0.415 53 G N 1.704 110.500 108.800 -0.006 0.000 2.746 53 G HA2 0.456 4.416 3.960 -0.001 0.000 0.685 53 G HA3 0.456 4.416 3.960 -0.001 0.000 0.685 53 G C -0.011 174.933 174.900 0.073 0.000 1.350 53 G CA -0.218 44.897 45.100 0.024 0.000 0.837 53 G HN 2.743 nan 8.290 nan 0.000 0.564 54 A N 0.296 123.212 122.820 0.160 0.000 2.309 54 A HA 0.952 5.272 4.320 -0.001 0.000 0.298 54 A C 0.712 178.557 177.584 0.435 0.000 1.165 54 A CA 0.883 53.127 52.037 0.345 0.000 0.821 54 A CB 0.850 20.163 19.000 0.523 0.000 1.102 54 A HN 2.439 nan 8.150 nan 0.000 0.500 55 S N 0.843 116.761 115.700 0.363 0.000 2.632 55 S HA 0.892 5.362 4.470 -0.001 0.000 0.289 55 S C -0.620 173.906 174.600 -0.123 0.000 1.115 55 S CA -0.663 57.587 58.200 0.083 0.000 0.889 55 S CB 1.361 64.543 63.200 -0.029 0.000 1.116 55 S HN 1.490 nan 8.310 nan 0.000 0.486 56 F N -0.541 119.020 119.950 -0.648 0.000 2.588 56 F HA 0.867 5.394 4.527 -0.001 0.000 0.314 56 F C -1.747 173.805 175.800 -0.414 0.000 1.069 56 F CA -1.360 56.163 58.000 -0.794 0.000 0.931 56 F CB 1.054 39.029 39.000 -1.707 0.000 1.260 56 F HN 0.548 nan 8.300 nan 0.000 0.465 57 L N 1.953 123.054 121.223 -0.204 0.000 2.354 57 L HA 0.598 4.938 4.340 -0.001 0.000 0.269 57 L C -0.563 176.313 176.870 0.010 0.000 1.005 57 L CA -0.890 53.843 54.840 -0.178 0.000 0.819 57 L CB 2.567 44.548 42.059 -0.130 0.000 1.311 57 L HN 0.756 nan 8.230 nan 0.000 0.423 58 T N 1.582 116.139 114.554 0.005 0.000 2.767 58 T HA 0.344 4.693 4.350 -0.001 0.000 0.284 58 T C -0.375 174.326 174.700 0.000 0.000 0.973 58 T CA -0.483 61.659 62.100 0.069 0.000 0.996 58 T CB 1.396 70.326 68.868 0.103 0.000 0.927 58 T HN 0.280 nan 8.240 nan 0.000 0.456 59 K N 2.101 122.514 120.400 0.022 0.000 2.274 59 K HA 0.631 4.951 4.320 -0.001 0.000 0.262 59 K C -0.409 176.207 176.600 0.028 0.000 0.961 59 K CA -0.566 55.706 56.287 -0.024 0.000 0.833 59 K CB 0.687 33.165 32.500 -0.037 0.000 1.102 59 K HN 0.562 nan 8.250 nan 0.000 0.436 60 K N 3.756 124.155 120.400 -0.001 0.000 2.213 60 K HA 0.595 4.915 4.320 -0.001 0.000 0.270 60 K C -1.085 175.533 176.600 0.029 0.000 1.002 60 K CA -0.505 55.797 56.287 0.025 0.000 0.868 60 K CB 0.439 32.945 32.500 0.010 0.000 1.093 60 K HN 0.458 nan 8.250 nan 0.000 0.454 61 L N 0.421 121.683 121.223 0.065 0.000 2.370 61 L HA 0.665 5.004 4.340 -0.001 0.000 0.266 61 L C 0.532 177.441 176.870 0.066 0.000 1.002 61 L CA -0.748 54.134 54.840 0.070 0.000 0.818 61 L CB 2.307 44.433 42.059 0.111 0.000 1.325 61 L HN 0.823 nan 8.230 nan 0.000 0.418 62 N N 2.520 121.251 118.700 0.051 0.000 2.479 62 N HA 0.787 5.527 4.740 -0.001 0.000 0.261 62 N C -0.854 174.680 175.510 0.039 0.000 0.979 62 N CA -0.381 52.696 53.050 0.045 0.000 0.930 62 N CB 0.869 39.377 38.487 0.035 0.000 1.172 62 N HN 0.587 nan 8.380 nan 0.000 0.499 63 I N 1.373 121.961 120.570 0.030 0.000 2.411 63 I HA 0.532 4.702 4.170 -0.001 0.000 0.284 63 I C 1.212 177.327 176.117 -0.003 0.000 1.012 63 I CA -0.737 60.572 61.300 0.015 0.000 1.119 63 I CB 1.888 39.897 38.000 0.014 0.000 1.261 63 I HN 0.807 nan 8.210 nan 0.000 0.448 64 G N 4.368 113.171 108.800 0.005 0.000 2.379 64 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.297 64 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.297 64 G C 0.972 175.876 174.900 0.007 0.000 1.004 64 G CA 0.748 45.850 45.100 0.003 0.000 0.921 64 G HN 1.549 nan 8.290 nan 0.000 0.511 65 G N -1.842 106.968 108.800 0.018 0.000 2.157 65 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.239 65 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.239 65 G C 0.142 175.072 174.900 0.051 0.000 0.982 65 G CA 0.801 45.920 45.100 0.032 0.000 0.650 65 G HN 1.058 nan 8.290 nan 0.000 0.527 66 K N 0.399 120.818 120.400 0.032 0.000 2.376 66 K HA 0.721 5.040 4.320 -0.001 0.000 0.257 66 K C 0.302 176.951 176.600 0.082 0.000 0.939 66 K CA -0.304 56.017 56.287 0.056 0.000 0.809 66 K CB 1.445 33.837 32.500 -0.179 0.000 1.121 66 K HN 0.446 nan 8.250 nan 0.000 0.425 67 R N 1.760 122.357 120.500 0.161 0.000 2.267 67 R HA 0.362 4.702 4.340 -0.001 0.000 0.319 67 R C -0.310 176.096 176.300 0.176 0.000 1.067 67 R CA -0.381 55.799 56.100 0.132 0.000 0.936 67 R CB 0.235 30.594 30.300 0.100 0.000 1.006 67 R HN 0.412 nan 8.270 nan 0.000 0.452 68 V N 3.903 123.895 119.914 0.130 0.000 2.417 68 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 68 V C -0.637 175.523 176.094 0.110 0.000 1.024 68 V CA -1.247 61.142 62.300 0.148 0.000 0.861 68 V CB 1.912 33.863 31.823 0.214 0.000 0.985 68 V HN 0.928 nan 8.190 nan 0.000 0.436 69 N N 4.280 123.019 118.700 0.066 0.000 2.501 69 N HA 0.409 5.149 4.740 -0.001 0.000 0.245 69 N C -0.956 174.618 175.510 0.106 0.000 0.974 69 N CA -0.365 52.722 53.050 0.062 0.000 0.941 69 N CB 1.931 40.430 38.487 0.019 0.000 1.122 69 N HN 0.510 nan 8.380 nan 0.000 0.507 70 L N 2.256 123.573 121.223 0.156 0.000 2.262 70 L HA 0.537 4.877 4.340 -0.001 0.000 0.288 70 L C -0.182 176.796 176.870 0.180 0.000 1.035 70 L CA -0.732 54.240 54.840 0.220 0.000 0.820 70 L CB 0.809 43.023 42.059 0.259 0.000 1.204 70 L HN 0.513 nan 8.230 nan 0.000 0.424 71 A N 7.031 129.961 122.820 0.183 0.000 2.316 71 A HA 0.575 4.894 4.320 -0.001 0.000 0.311 71 A C -0.290 177.416 177.584 0.204 0.000 1.339 71 A CA -0.315 51.806 52.037 0.140 0.000 0.960 71 A CB -0.456 18.561 19.000 0.029 0.000 1.152 71 A HN 0.690 nan 8.150 nan 0.000 0.547 72 I N 2.696 123.360 120.570 0.157 0.000 2.307 72 I HA 0.223 4.393 4.170 -0.001 0.000 0.289 72 I C -0.662 175.554 176.117 0.164 0.000 1.021 72 I CA -0.221 61.212 61.300 0.222 0.000 1.224 72 I CB 0.662 38.791 38.000 0.214 0.000 1.376 72 I HN 0.682 nan 8.210 nan 0.000 0.470 73 W N 5.232 126.648 121.300 0.194 0.000 2.449 73 W HA 0.460 5.120 4.660 -0.001 0.000 0.331 73 W C -0.041 176.659 176.519 0.302 0.000 1.119 73 W CA 0.075 57.560 57.345 0.233 0.000 1.240 73 W CB 0.996 30.497 29.460 0.069 0.000 1.251 73 W HN 0.317 nan 8.180 nan 0.000 0.576 74 D N 0.680 121.444 120.400 0.607 0.000 2.859 74 D HA 0.533 5.173 4.640 -0.001 0.000 0.223 74 D C -1.311 175.200 176.300 0.352 0.000 1.218 74 D CA -0.262 53.996 54.000 0.430 0.000 0.850 74 D CB 2.143 43.083 40.800 0.234 0.000 1.656 74 D HN 0.177 nan 8.370 nan 0.000 0.484 75 T N 0.756 115.388 114.554 0.130 0.000 2.840 75 T HA 0.679 5.028 4.350 -0.001 0.000 0.317 75 T C -1.235 173.448 174.700 -0.028 0.000 1.401 75 T CA -0.306 61.765 62.100 -0.047 0.000 1.028 75 T CB 1.026 69.674 68.868 -0.367 0.000 1.317 75 T HN 0.525 nan 8.240 nan 0.000 0.495 76 A N 1.876 124.695 122.820 -0.003 0.000 2.546 76 A HA 0.576 4.895 4.320 -0.001 0.000 0.243 76 A C 0.992 178.627 177.584 0.085 0.000 1.063 76 A CA 0.586 52.656 52.037 0.054 0.000 0.757 76 A CB -0.412 18.620 19.000 0.053 0.000 0.991 76 A HN 1.037 nan 8.150 nan 0.000 0.503 77 G N 0.046 108.926 108.800 0.134 0.000 2.531 77 G HA2 0.467 4.427 3.960 -0.001 0.000 0.281 77 G HA3 0.467 4.427 3.960 -0.001 0.000 0.281 77 G C 0.282 175.314 174.900 0.220 0.000 1.382 77 G CA 0.465 45.682 45.100 0.194 0.000 1.045 77 G HN 1.198 nan 8.290 nan 0.000 0.533 78 Q N -1.733 118.217 119.800 0.250 0.000 1.918 78 Q HA -0.307 4.033 4.340 -0.001 0.000 0.390 78 Q C 1.845 177.986 176.000 0.236 0.000 0.761 78 Q CA 2.020 57.947 55.803 0.208 0.000 0.885 78 Q CB -0.967 27.857 28.738 0.143 0.000 3.219 78 Q HN 0.697 nan 8.270 nan 0.000 0.778 79 E N 0.810 121.124 120.200 0.191 0.000 2.515 79 E HA -0.153 4.197 4.350 -0.001 0.000 0.201 79 E C 0.971 177.757 176.600 0.310 0.000 1.071 79 E CA 1.213 57.746 56.400 0.223 0.000 0.880 79 E CB 0.068 29.858 29.700 0.150 0.000 0.828 79 E HN 0.414 nan 8.360 nan 0.000 0.540 80 R N -0.653 119.977 120.500 0.217 0.000 2.335 80 R HA 0.118 4.458 4.340 -0.001 0.000 0.210 80 R C 1.722 177.995 176.300 -0.044 0.000 0.892 80 R CA 0.111 56.240 56.100 0.048 0.000 1.048 80 R CB -0.493 29.832 30.300 0.041 0.000 1.067 80 R HN 0.152 nan 8.270 nan 0.000 0.524 81 F N 3.630 123.600 119.950 0.034 0.000 2.161 81 F HA -0.247 4.280 4.527 -0.001 0.000 0.300 81 F C 2.550 178.354 175.800 0.005 0.000 1.089 81 F CA 1.926 59.956 58.000 0.049 0.000 1.282 81 F CB -0.287 38.864 39.000 0.253 0.000 1.010 81 F HN 0.158 nan 8.300 nan 0.000 0.485 82 H N -0.447 118.563 119.070 -0.100 0.000 2.457 82 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 82 H C 1.896 177.091 175.328 -0.222 0.000 1.092 82 H CA 1.219 57.152 56.048 -0.191 0.000 1.309 82 H CB -1.004 28.745 29.762 -0.021 0.000 1.382 82 H HN 0.369 nan 8.280 nan 0.000 0.535 83 A N 1.398 123.719 122.820 -0.831 0.000 2.172 83 A HA 0.043 4.363 4.320 -0.001 0.000 0.216 83 A C 2.400 179.795 177.584 -0.316 0.000 1.154 83 A CA 0.688 52.426 52.037 -0.499 0.000 0.701 83 A CB -0.171 18.557 19.000 -0.454 0.000 0.789 83 A HN 0.364 nan 8.150 nan 0.000 0.465 84 L N -2.347 118.626 121.223 -0.417 0.000 2.519 84 L HA 0.328 4.668 4.340 -0.001 0.000 0.194 84 L C 1.474 178.098 176.870 -0.411 0.000 1.072 84 L CA 1.783 56.415 54.840 -0.347 0.000 0.845 84 L CB -1.668 40.198 42.059 -0.322 0.000 1.138 84 L HN 0.567 nan 8.230 nan 0.000 0.487 85 G N 0.468 108.782 108.800 -0.809 0.000 2.741 85 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.222 85 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.222 85 G C -1.989 172.722 174.900 -0.315 0.000 1.364 85 G CA -0.121 44.611 45.100 -0.614 0.000 0.866 85 G HN 0.134 nan 8.290 nan 0.000 0.555 86 P HA -0.059 nan 4.420 nan 0.000 0.218 86 P C 2.044 178.973 177.300 -0.618 0.000 1.146 86 P CA 1.285 64.059 63.100 -0.544 0.000 0.813 86 P CB 0.022 31.598 31.700 -0.207 0.000 0.778 87 I N -1.815 118.576 120.570 -0.297 0.000 2.423 87 I HA -0.313 3.857 4.170 -0.001 0.000 0.254 87 I C 2.215 178.183 176.117 -0.249 0.000 1.151 87 I CA 1.308 62.469 61.300 -0.232 0.000 1.421 87 I CB -0.270 37.642 38.000 -0.146 0.000 1.079 87 I HN -0.072 nan 8.210 nan 0.000 0.431 88 Y N 1.866 121.978 120.300 -0.314 0.000 2.128 88 Y HA -0.342 4.207 4.550 -0.001 0.000 0.284 88 Y C 1.941 177.702 175.900 -0.232 0.000 1.154 88 Y CA 2.326 60.287 58.100 -0.233 0.000 1.149 88 Y CB -0.744 37.718 38.460 0.003 0.000 0.976 88 Y HN 0.483 nan 8.280 nan 0.000 0.505 89 Y N -0.637 119.560 120.300 -0.172 0.000 2.457 89 Y HA 0.371 4.921 4.550 -0.001 0.000 0.263 89 Y C 0.950 176.734 175.900 -0.193 0.000 1.164 89 Y CA -0.983 56.946 58.100 -0.285 0.000 1.274 89 Y CB -1.032 37.370 38.460 -0.097 0.000 1.097 89 Y HN -0.140 nan 8.280 nan 0.000 0.523 90 R N 2.628 123.035 120.500 -0.155 0.000 2.537 90 R HA -0.085 4.254 4.340 -0.001 0.000 0.281 90 R C -0.028 176.217 176.300 -0.093 0.000 0.988 90 R CA 1.400 57.451 56.100 -0.082 0.000 1.077 90 R CB -0.142 30.068 30.300 -0.149 0.000 0.932 90 R HN 0.567 nan 8.270 nan 0.000 0.409 91 D N 0.928 121.315 120.400 -0.021 0.000 3.046 91 D HA -0.165 4.474 4.640 -0.001 0.000 0.210 91 D C -0.808 175.482 176.300 -0.018 0.000 1.124 91 D CA 1.339 55.325 54.000 -0.023 0.000 0.986 91 D CB -1.009 39.760 40.800 -0.050 0.000 1.118 91 D HN 0.498 nan 8.370 nan 0.000 0.416 92 S N 0.779 116.465 115.700 -0.024 0.000 2.533 92 S HA 0.097 4.566 4.470 -0.001 0.000 0.282 92 S C 1.450 176.060 174.600 0.017 0.000 1.304 92 S CA -0.310 57.877 58.200 -0.023 0.000 1.063 92 S CB 0.788 63.956 63.200 -0.053 0.000 0.881 92 S HN 0.168 nan 8.310 nan 0.000 0.493 93 N N 1.766 120.498 118.700 0.053 0.000 2.392 93 N HA 0.101 4.841 4.740 -0.001 0.000 0.177 93 N C 0.683 176.179 175.510 -0.024 0.000 1.066 93 N CA 0.193 53.275 53.050 0.053 0.000 0.895 93 N CB 0.441 39.032 38.487 0.173 0.000 0.988 93 N HN 0.661 nan 8.380 nan 0.000 0.457 94 G N -0.528 108.258 108.800 -0.024 0.000 2.706 94 G HA2 0.684 4.644 3.960 -0.001 0.000 0.297 94 G HA3 0.684 4.644 3.960 -0.001 0.000 0.297 94 G C -1.780 173.081 174.900 -0.064 0.000 1.403 94 G CA -0.379 44.683 45.100 -0.065 0.000 0.954 94 G HN 0.148 nan 8.290 nan 0.000 0.500 95 A N 1.079 123.845 122.820 -0.091 0.000 2.398 95 A HA 0.771 5.091 4.320 -0.001 0.000 0.301 95 A C -0.812 176.699 177.584 -0.122 0.000 1.041 95 A CA -0.552 51.420 52.037 -0.108 0.000 0.711 95 A CB 1.094 20.014 19.000 -0.133 0.000 1.240 95 A HN 0.663 nan 8.150 nan 0.000 0.420 96 I N 3.388 123.879 120.570 -0.132 0.000 2.330 96 I HA 0.243 4.412 4.170 -0.001 0.000 0.286 96 I C -0.776 175.278 176.117 -0.105 0.000 1.025 96 I CA -0.154 61.054 61.300 -0.154 0.000 1.197 96 I CB 1.042 38.901 38.000 -0.235 0.000 1.358 96 I HN 0.477 nan 8.210 nan 0.000 0.467 97 L N 7.467 128.658 121.223 -0.053 0.000 2.259 97 L HA 0.442 4.781 4.340 -0.001 0.000 0.288 97 L C -0.359 176.567 176.870 0.093 0.000 1.051 97 L CA -0.724 54.115 54.840 -0.001 0.000 0.824 97 L CB 0.836 42.935 42.059 0.067 0.000 1.206 97 L HN 0.275 nan 8.230 nan 0.000 0.429 98 V N 3.759 123.715 119.914 0.070 0.000 2.439 98 V HA 0.363 4.483 4.120 -0.001 0.000 0.282 98 V C -0.252 175.963 176.094 0.201 0.000 1.039 98 V CA -0.573 61.772 62.300 0.075 0.000 0.913 98 V CB 0.911 32.749 31.823 0.025 0.000 0.983 98 V HN 0.584 nan 8.190 nan 0.000 0.460 99 Y N 1.254 121.632 120.300 0.130 0.000 2.659 99 Y HA 0.820 5.370 4.550 -0.000 0.000 0.333 99 Y C -0.624 175.361 175.900 0.143 0.000 1.064 99 Y CA -1.621 56.577 58.100 0.163 0.000 1.141 99 Y CB 1.425 40.039 38.460 0.256 0.000 1.316 99 Y HN 0.496 nan 8.280 nan 0.000 0.509 100 D N 1.678 122.233 120.400 0.258 0.000 2.303 100 D HA 0.172 4.812 4.640 -0.001 0.000 0.236 100 D C 0.839 177.300 176.300 0.269 0.000 1.068 100 D CA -0.659 53.431 54.000 0.150 0.000 0.830 100 D CB 1.232 42.126 40.800 0.157 0.000 1.109 100 D HN 0.784 nan 8.370 nan 0.000 0.496 101 I N 1.558 122.218 120.570 0.150 0.000 2.700 101 I HA -0.131 4.038 4.170 -0.001 0.000 0.261 101 I C 1.524 177.765 176.117 0.207 0.000 1.219 101 I CA 1.480 62.922 61.300 0.236 0.000 1.463 101 I CB -0.509 37.578 38.000 0.146 0.000 1.092 101 I HN 0.347 nan 8.210 nan 0.000 0.452 102 T N -2.831 111.834 114.554 0.186 0.000 3.100 102 T HA 0.043 4.392 4.350 -0.001 0.000 0.253 102 T C 0.566 175.447 174.700 0.302 0.000 1.118 102 T CA 0.072 62.307 62.100 0.226 0.000 1.058 102 T CB -0.337 68.633 68.868 0.170 0.000 0.953 102 T HN 0.416 nan 8.240 nan 0.000 0.515 103 D N 0.983 121.531 120.400 0.246 0.000 2.420 103 D HA 0.248 4.887 4.640 -0.001 0.000 0.255 103 D C 0.838 177.260 176.300 0.202 0.000 1.185 103 D CA -0.391 53.721 54.000 0.187 0.000 0.904 103 D CB 1.774 42.671 40.800 0.162 0.000 1.102 103 D HN 0.141 nan 8.370 nan 0.000 0.534 104 E N 2.761 123.050 120.200 0.149 0.000 2.085 104 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 104 E C 1.098 177.775 176.600 0.128 0.000 0.994 104 E CA 1.689 58.176 56.400 0.145 0.000 0.801 104 E CB 0.059 29.812 29.700 0.090 0.000 0.743 104 E HN 0.502 nan 8.360 nan 0.000 0.453 105 D N -0.701 119.743 120.400 0.074 0.000 2.144 105 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 105 D C 1.927 178.261 176.300 0.056 0.000 0.984 105 D CA 1.895 55.919 54.000 0.039 0.000 0.834 105 D CB -0.339 40.474 40.800 0.020 0.000 0.955 105 D HN 0.273 nan 8.370 nan 0.000 0.465 106 S N -0.876 114.899 115.700 0.125 0.000 2.399 106 S HA -0.193 4.277 4.470 -0.001 0.000 0.231 106 S C 2.037 176.756 174.600 0.197 0.000 1.022 106 S CA 0.712 59.017 58.200 0.175 0.000 0.983 106 S CB -0.870 62.472 63.200 0.236 0.000 0.803 106 S HN 0.393 nan 8.310 nan 0.000 0.480 107 F N 2.796 122.732 119.950 -0.022 0.000 2.113 107 F HA 0.046 4.572 4.527 -0.001 0.000 0.297 107 F C 2.580 178.230 175.800 -0.250 0.000 1.103 107 F CA 1.545 59.350 58.000 -0.324 0.000 1.248 107 F CB -0.658 37.985 39.000 -0.596 0.000 0.999 107 F HN 0.104 nan 8.300 nan 0.000 0.475 108 Q N 0.764 120.312 119.800 -0.419 0.000 2.170 108 Q HA -0.164 4.176 4.340 -0.001 0.000 0.203 108 Q C 2.082 177.865 176.000 -0.361 0.000 0.976 108 Q CA 1.175 56.674 55.803 -0.507 0.000 0.858 108 Q CB -0.519 28.067 28.738 -0.253 0.000 0.907 108 Q HN 0.429 nan 8.270 nan 0.000 0.433 109 K N 0.336 120.624 120.400 -0.187 0.000 2.211 109 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 109 K C 2.109 178.681 176.600 -0.048 0.000 1.050 109 K CA 0.424 56.651 56.287 -0.101 0.000 0.945 109 K CB -0.184 32.316 32.500 -0.000 0.000 0.732 109 K HN 0.071 nan 8.250 nan 0.000 0.451 110 V N 1.790 121.676 119.914 -0.046 0.000 2.515 110 V HA -0.222 3.897 4.120 -0.001 0.000 0.250 110 V C 2.130 178.233 176.094 0.015 0.000 1.058 110 V CA 1.564 63.915 62.300 0.085 0.000 1.064 110 V CB -0.343 31.543 31.823 0.106 0.000 0.675 110 V HN 0.327 nan 8.190 nan 0.000 0.461 111 K N 0.325 120.576 120.400 -0.250 0.000 2.103 111 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 111 K C 1.841 178.399 176.600 -0.069 0.000 1.048 111 K CA 1.968 58.123 56.287 -0.220 0.000 0.930 111 K CB -0.365 31.812 32.500 -0.538 0.000 0.716 111 K HN 0.608 nan 8.250 nan 0.000 0.444 112 N N -0.213 118.403 118.700 -0.141 0.000 2.244 112 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 112 N C 1.538 176.933 175.510 -0.193 0.000 1.016 112 N CA 0.896 53.834 53.050 -0.188 0.000 0.866 112 N CB -0.088 38.230 38.487 -0.282 0.000 0.980 112 N HN 0.273 nan 8.380 nan 0.000 0.430 113 W N 0.970 122.213 121.300 -0.095 0.000 2.358 113 W HA -0.119 4.540 4.660 -0.000 0.000 0.303 113 W C 2.119 178.577 176.519 -0.100 0.000 1.208 113 W CA 0.356 57.632 57.345 -0.115 0.000 1.274 113 W CB -0.408 28.991 29.460 -0.102 0.000 1.138 113 W HN -0.149 nan 8.180 nan 0.000 0.515 114 V N 0.841 120.875 119.914 0.200 0.000 2.287 114 V HA -0.365 3.755 4.120 -0.001 0.000 0.248 114 V C 2.112 178.240 176.094 0.057 0.000 1.053 114 V CA 2.074 64.447 62.300 0.122 0.000 1.027 114 V CB -0.876 31.045 31.823 0.162 0.000 0.646 114 V HN 0.192 nan 8.190 nan 0.000 0.447 115 K N -0.210 120.211 120.400 0.034 0.000 2.032 115 K HA -0.267 4.053 4.320 -0.001 0.000 0.209 115 K C 2.246 178.836 176.600 -0.016 0.000 1.048 115 K CA 1.999 58.285 56.287 -0.002 0.000 0.927 115 K CB -0.204 32.279 32.500 -0.028 0.000 0.712 115 K HN 0.592 nan 8.250 nan 0.000 0.441 116 E N 1.122 121.302 120.200 -0.033 0.000 2.072 116 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 116 E C 1.962 178.533 176.600 -0.049 0.000 0.985 116 E CA 0.778 57.157 56.400 -0.034 0.000 0.801 116 E CB 0.030 29.682 29.700 -0.080 0.000 0.750 116 E HN 0.188 nan 8.360 nan 0.000 0.452 117 L N 0.270 121.455 121.223 -0.064 0.000 2.093 117 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 117 L C 2.704 179.536 176.870 -0.064 0.000 1.085 117 L CA 0.647 55.401 54.840 -0.143 0.000 0.755 117 L CB -0.363 41.615 42.059 -0.135 0.000 0.904 117 L HN 0.078 nan 8.230 nan 0.000 0.435 118 R N 0.512 120.995 120.500 -0.028 0.000 2.081 118 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 118 R C 2.142 178.441 176.300 -0.002 0.000 1.131 118 R CA 1.227 57.319 56.100 -0.015 0.000 0.960 118 R CB -0.554 29.740 30.300 -0.011 0.000 0.856 118 R HN 0.357 nan 8.270 nan 0.000 0.436 119 K N -0.093 120.309 120.400 0.003 0.000 2.057 119 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 119 K C 1.845 178.469 176.600 0.040 0.000 1.049 119 K CA 1.278 57.577 56.287 0.020 0.000 0.931 119 K CB 0.087 32.602 32.500 0.025 0.000 0.714 119 K HN -0.029 nan 8.250 nan 0.000 0.440 120 M N -0.171 119.461 119.600 0.052 0.000 2.394 120 M HA 0.062 4.542 4.480 -0.001 0.000 0.266 120 M C 1.522 177.870 176.300 0.079 0.000 1.098 120 M CA 1.163 56.526 55.300 0.104 0.000 1.149 120 M CB 0.048 32.783 32.600 0.226 0.000 1.369 120 M HN 0.167 nan 8.290 nan 0.000 0.450 121 L N -1.735 119.510 121.223 0.037 0.000 3.039 121 L HA 0.369 4.708 4.340 -0.001 0.000 0.269 121 L C 1.123 178.000 176.870 0.012 0.000 1.169 121 L CA 0.098 54.955 54.840 0.029 0.000 0.986 121 L CB 0.407 42.476 42.059 0.017 0.000 1.377 121 L HN 0.415 nan 8.230 nan 0.000 0.575 122 G N 1.003 109.806 108.800 0.005 0.000 2.575 122 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.267 122 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.267 122 G C 0.405 175.300 174.900 -0.008 0.000 1.264 122 G CA 0.365 45.465 45.100 0.001 0.000 0.935 122 G HN 0.219 nan 8.290 nan 0.000 0.568 123 N N 0.801 119.496 118.700 -0.008 0.000 2.463 123 N HA 0.043 4.783 4.740 -0.001 0.000 0.181 123 N C 1.996 177.498 175.510 -0.013 0.000 1.078 123 N CA 1.229 54.271 53.050 -0.014 0.000 0.902 123 N CB -0.016 38.463 38.487 -0.014 0.000 0.970 123 N HN 0.715 nan 8.380 nan 0.000 0.451 124 E N 0.495 120.692 120.200 -0.004 0.000 2.204 124 E HA -0.047 4.302 4.350 -0.001 0.000 0.194 124 E C 0.632 177.226 176.600 -0.009 0.000 0.989 124 E CA 0.128 56.528 56.400 -0.000 0.000 0.824 124 E CB 0.344 30.053 29.700 0.015 0.000 0.756 124 E HN 0.332 nan 8.360 nan 0.000 0.477 125 I N 1.356 121.917 120.570 -0.015 0.000 2.556 125 I HA -0.042 4.128 4.170 -0.001 0.000 0.284 125 I C -0.453 175.639 176.117 -0.043 0.000 1.114 125 I CA -0.403 60.880 61.300 -0.028 0.000 1.418 125 I CB 0.456 38.437 38.000 -0.032 0.000 1.394 125 I HN -0.002 nan 8.210 nan 0.000 0.552 126 C N 8.347 127.611 119.300 -0.061 0.000 2.349 126 C HA 0.363 4.823 4.460 -0.001 0.000 0.348 126 C C 0.306 175.262 174.990 -0.058 0.000 1.223 126 C CA -0.718 58.261 59.018 -0.065 0.000 1.746 126 C CB -1.075 26.606 27.740 -0.098 0.000 2.360 126 C HN 0.534 nan 8.230 nan 0.000 0.533 127 L N 3.158 124.360 121.223 -0.035 0.000 2.307 127 L HA 0.477 4.816 4.340 -0.001 0.000 0.282 127 L C -0.247 176.638 176.870 0.025 0.000 1.051 127 L CA -0.105 54.723 54.840 -0.020 0.000 0.804 127 L CB 0.772 42.824 42.059 -0.012 0.000 1.197 127 L HN 0.654 nan 8.230 nan 0.000 0.431 128 C N 4.256 123.571 119.300 0.025 0.000 2.345 128 C HA 0.540 5.000 4.460 -0.001 0.000 0.323 128 C C 0.047 175.108 174.990 0.117 0.000 1.276 128 C CA -0.866 58.222 59.018 0.117 0.000 1.543 128 C CB 0.935 28.638 27.740 -0.062 0.000 2.211 128 C HN 0.438 nan 8.230 nan 0.000 0.493 129 I N 4.006 124.691 120.570 0.192 0.000 2.307 129 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 129 I C -0.192 175.993 176.117 0.113 0.000 1.021 129 I CA -0.168 61.290 61.300 0.263 0.000 1.224 129 I CB 0.845 39.108 38.000 0.438 0.000 1.376 129 I HN 0.340 nan 8.210 nan 0.000 0.470 130 V N 5.445 125.405 119.914 0.076 0.000 2.350 130 V HA 0.494 4.614 4.120 -0.001 0.000 0.285 130 V C 0.752 176.553 176.094 -0.487 0.000 1.014 130 V CA -0.674 61.510 62.300 -0.194 0.000 0.831 130 V CB 1.676 33.398 31.823 -0.168 0.000 1.000 130 V HN 0.891 nan 8.190 nan 0.000 0.433 131 G N 3.267 111.645 108.800 -0.703 0.000 2.530 131 G HA2 0.283 4.243 3.960 -0.001 0.000 0.313 131 G HA3 0.283 4.243 3.960 -0.001 0.000 0.313 131 G C -0.149 174.519 174.900 -0.386 0.000 0.971 131 G CA -0.220 44.283 45.100 -0.994 0.000 1.237 131 G HN 0.620 nan 8.290 nan 0.000 0.446 132 N N 1.257 119.741 118.700 -0.360 0.000 2.434 132 N HA 0.280 5.019 4.740 -0.001 0.000 0.266 132 N C 0.649 176.128 175.510 -0.052 0.000 1.223 132 N CA -0.455 52.519 53.050 -0.127 0.000 0.972 132 N CB 0.452 38.895 38.487 -0.072 0.000 1.207 132 N HN 0.479 nan 8.380 nan 0.000 0.525 133 K N 0.261 120.659 120.400 -0.003 0.000 3.218 133 K HA -0.137 4.183 4.320 -0.001 0.000 0.276 133 K C 0.786 177.389 176.600 0.004 0.000 1.173 133 K CA 0.781 57.078 56.287 0.016 0.000 0.812 133 K CB -2.148 30.378 32.500 0.044 0.000 1.275 133 K HN 0.649 nan 8.250 nan 0.000 0.504 134 I N -1.508 119.058 120.570 -0.005 0.000 2.916 134 I HA -0.166 4.003 4.170 -0.001 0.000 0.267 134 I C 1.829 177.924 176.117 -0.037 0.000 1.263 134 I CA 1.415 62.701 61.300 -0.023 0.000 1.471 134 I CB -0.290 37.687 38.000 -0.039 0.000 1.089 134 I HN 0.178 nan 8.210 nan 0.000 0.468 135 D N 2.303 122.683 120.400 -0.034 0.000 2.310 135 D HA -0.164 4.476 4.640 -0.001 0.000 0.212 135 D C 1.479 177.764 176.300 -0.025 0.000 0.965 135 D CA 0.846 54.823 54.000 -0.038 0.000 0.879 135 D CB -0.224 40.544 40.800 -0.054 0.000 0.921 135 D HN 0.507 nan 8.370 nan 0.000 0.510 136 L N 0.885 122.100 121.223 -0.013 0.000 2.978 136 L HA 0.190 4.529 4.340 -0.001 0.000 0.239 136 L C 1.690 178.549 176.870 -0.018 0.000 1.293 136 L CA -0.312 54.525 54.840 -0.004 0.000 1.085 136 L CB 0.319 42.390 42.059 0.020 0.000 1.432 136 L HN -0.158 nan 8.230 nan 0.000 0.512 137 E N 2.031 122.211 120.200 -0.034 0.000 2.160 137 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 137 E C 2.274 178.839 176.600 -0.060 0.000 0.991 137 E CA 2.151 58.521 56.400 -0.050 0.000 0.810 137 E CB 0.154 29.817 29.700 -0.060 0.000 0.742 137 E HN 0.395 nan 8.360 nan 0.000 0.466 138 K N 0.821 121.192 120.400 -0.049 0.000 2.281 138 K HA -0.123 4.197 4.320 -0.001 0.000 0.203 138 K C 1.617 178.170 176.600 -0.077 0.000 1.046 138 K CA 1.763 58.019 56.287 -0.052 0.000 0.938 138 K CB -0.676 31.805 32.500 -0.031 0.000 0.737 138 K HN 0.491 nan 8.250 nan 0.000 0.458 139 E N -0.593 119.559 120.200 -0.079 0.000 2.501 139 E HA 0.106 4.456 4.350 -0.001 0.000 0.200 139 E C 0.181 176.636 176.600 -0.243 0.000 1.016 139 E CA -0.561 55.769 56.400 -0.116 0.000 0.921 139 E CB 0.473 30.171 29.700 -0.003 0.000 1.034 139 E HN 0.443 nan 8.360 nan 0.000 0.468 140 R N 1.200 121.578 120.500 -0.204 0.000 2.538 140 R HA -0.050 4.289 4.340 -0.001 0.000 0.282 140 R C 0.146 176.239 176.300 -0.344 0.000 1.009 140 R CA 0.712 56.714 56.100 -0.162 0.000 1.063 140 R CB 0.280 30.528 30.300 -0.086 0.000 0.945 140 R HN 0.228 nan 8.270 nan 0.000 0.414 141 H N 2.418 121.515 119.070 0.045 0.000 3.440 141 H HA 0.152 4.708 4.556 -0.000 0.000 0.259 141 H C -0.300 175.038 175.328 0.018 0.000 1.120 141 H CA 0.094 56.162 56.048 0.034 0.000 1.191 141 H CB 0.931 30.720 29.762 0.045 0.000 1.537 141 H HN 0.216 nan 8.280 nan 0.000 0.547 142 V N 1.948 121.926 119.914 0.106 0.000 2.509 142 V HA 0.131 4.251 4.120 -0.001 0.000 0.284 142 V C 0.718 176.766 176.094 -0.077 0.000 1.047 142 V CA -0.504 61.778 62.300 -0.029 0.000 0.952 142 V CB 1.850 33.636 31.823 -0.062 0.000 0.988 142 V HN 0.189 nan 8.190 nan 0.000 0.469 143 S N 4.132 119.742 115.700 -0.151 0.000 2.481 143 S HA 0.289 4.759 4.470 -0.001 0.000 0.276 143 S C 1.175 175.673 174.600 -0.171 0.000 1.247 143 S CA -0.534 57.593 58.200 -0.122 0.000 1.053 143 S CB 0.112 63.256 63.200 -0.094 0.000 0.925 143 S HN 0.520 nan 8.310 nan 0.000 0.491 144 I N 4.360 124.883 120.570 -0.080 0.000 2.163 144 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 144 I C 2.755 178.787 176.117 -0.142 0.000 1.085 144 I CA 1.401 62.664 61.300 -0.061 0.000 1.347 144 I CB -0.348 37.679 38.000 0.045 0.000 1.044 144 I HN 0.762 nan 8.210 nan 0.000 0.408 145 Q N 0.910 120.654 119.800 -0.093 0.000 2.084 145 Q HA -0.294 4.046 4.340 -0.001 0.000 0.202 145 Q C 2.177 178.126 176.000 -0.085 0.000 0.978 145 Q CA 2.063 57.820 55.803 -0.078 0.000 0.844 145 Q CB -0.055 28.656 28.738 -0.044 0.000 0.898 145 Q HN 0.507 nan 8.270 nan 0.000 0.426 146 E N -0.476 119.666 120.200 -0.097 0.000 2.051 146 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 146 E C 1.802 178.379 176.600 -0.040 0.000 0.991 146 E CA 1.139 57.509 56.400 -0.051 0.000 0.799 146 E CB -0.171 29.494 29.700 -0.058 0.000 0.748 146 E HN 0.438 nan 8.360 nan 0.000 0.449 147 A N 0.966 123.603 122.820 -0.306 0.000 1.877 147 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 147 A C 1.969 179.443 177.584 -0.183 0.000 1.186 147 A CA 1.701 53.541 52.037 -0.328 0.000 0.620 147 A CB -0.537 18.072 19.000 -0.652 0.000 0.822 147 A HN 0.348 nan 8.150 nan 0.000 0.443 148 E N -0.200 119.783 120.200 -0.362 0.000 2.072 148 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 148 E C 2.339 178.901 176.600 -0.063 0.000 0.985 148 E CA 1.290 57.548 56.400 -0.235 0.000 0.801 148 E CB -0.154 29.421 29.700 -0.208 0.000 0.750 148 E HN 0.563 nan 8.360 nan 0.000 0.452 149 S N 0.341 116.026 115.700 -0.025 0.000 2.368 149 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 149 S C 1.736 176.370 174.600 0.057 0.000 1.030 149 S CA 1.129 59.337 58.200 0.014 0.000 0.999 149 S CB -0.369 62.847 63.200 0.027 0.000 0.844 149 S HN 0.361 nan 8.310 nan 0.000 0.459 150 Y N 2.617 122.940 120.300 0.038 0.000 2.114 150 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 150 Y C 2.422 178.355 175.900 0.056 0.000 1.143 150 Y CA 1.092 59.234 58.100 0.070 0.000 1.135 150 Y CB -1.021 37.539 38.460 0.166 0.000 0.980 150 Y HN 0.188 nan 8.280 nan 0.000 0.499 151 A N 0.414 123.194 122.820 -0.067 0.000 1.873 151 A HA -0.325 3.995 4.320 -0.001 0.000 0.218 151 A C 2.293 179.763 177.584 -0.190 0.000 1.193 151 A CA 2.208 54.167 52.037 -0.131 0.000 0.629 151 A CB -1.184 17.867 19.000 0.085 0.000 0.826 151 A HN 0.691 nan 8.150 nan 0.000 0.447 152 E N 0.177 120.304 120.200 -0.120 0.000 2.085 152 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 152 E C 2.165 178.686 176.600 -0.132 0.000 0.994 152 E CA 1.745 58.081 56.400 -0.105 0.000 0.801 152 E CB -0.168 29.490 29.700 -0.069 0.000 0.743 152 E HN 0.751 nan 8.360 nan 0.000 0.453 153 S N -0.048 115.554 115.700 -0.164 0.000 2.442 153 S HA -0.114 4.356 4.470 -0.001 0.000 0.236 153 S C 1.772 176.258 174.600 -0.190 0.000 1.007 153 S CA 1.080 59.192 58.200 -0.148 0.000 0.965 153 S CB -0.034 63.104 63.200 -0.103 0.000 0.773 153 S HN 0.275 nan 8.310 nan 0.000 0.504 154 V N -2.818 116.916 119.914 -0.299 0.000 3.214 154 V HA 0.719 4.838 4.120 -0.001 0.000 0.330 154 V C 1.226 177.223 176.094 -0.160 0.000 1.403 154 V CA -0.153 61.997 62.300 -0.249 0.000 1.143 154 V CB -0.859 30.741 31.823 -0.371 0.000 1.098 154 V HN 0.707 nan 8.190 nan 0.000 0.463 155 G N 0.071 108.791 108.800 -0.133 0.000 2.198 155 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.260 155 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.260 155 G C 0.297 175.149 174.900 -0.080 0.000 1.025 155 G CA 0.547 45.593 45.100 -0.089 0.000 0.769 155 G HN 1.616 nan 8.290 nan 0.000 0.507 156 A N -1.272 121.490 122.820 -0.098 0.000 2.284 156 A HA 1.094 5.414 4.320 -0.001 0.000 0.317 156 A C 0.261 177.812 177.584 -0.055 0.000 1.120 156 A CA 0.695 52.698 52.037 -0.057 0.000 0.900 156 A CB 1.138 20.112 19.000 -0.042 0.000 1.319 156 A HN 1.729 nan 8.150 nan 0.000 0.494 157 K N -0.096 120.285 120.400 -0.031 0.000 2.259 157 K HA 0.629 4.948 4.320 -0.001 0.000 0.249 157 K C -0.966 175.520 176.600 -0.191 0.000 0.942 157 K CA -0.562 55.633 56.287 -0.153 0.000 0.816 157 K CB 1.054 33.414 32.500 -0.234 0.000 1.155 157 K HN 1.092 nan 8.250 nan 0.000 0.428 158 H N 0.364 119.203 119.070 -0.386 0.000 2.463 158 H HA 0.722 5.278 4.556 -0.001 0.000 0.332 158 H C -1.436 173.534 175.328 -0.596 0.000 1.127 158 H CA -0.062 55.809 56.048 -0.295 0.000 1.238 158 H CB 0.745 30.415 29.762 -0.154 0.000 1.478 158 H HN 0.597 nan 8.280 nan 0.000 0.499 159 Y N 1.542 121.418 120.300 -0.707 0.000 2.524 159 Y HA 0.293 4.843 4.550 -0.001 0.000 0.347 159 Y C -0.567 174.954 175.900 -0.632 0.000 1.005 159 Y CA -0.912 56.910 58.100 -0.464 0.000 1.025 159 Y CB 1.537 39.817 38.460 -0.300 0.000 1.275 159 Y HN 0.714 nan 8.280 nan 0.000 0.460 160 H N 0.452 119.510 119.070 -0.020 0.000 2.459 160 H HA 0.673 5.228 4.556 -0.001 0.000 0.332 160 H C -0.480 174.829 175.328 -0.031 0.000 1.094 160 H CA -0.563 55.465 56.048 -0.033 0.000 1.224 160 H CB 1.585 31.366 29.762 0.032 0.000 1.449 160 H HN 0.689 nan 8.280 nan 0.000 0.484 161 T N -0.233 114.359 114.554 0.063 0.000 2.903 161 T HA 0.515 4.865 4.350 -0.001 0.000 0.299 161 T C -0.599 174.107 174.700 0.010 0.000 1.093 161 T CA -1.091 61.022 62.100 0.020 0.000 1.002 161 T CB 1.809 70.663 68.868 -0.023 0.000 1.127 161 T HN 0.433 nan 8.240 nan 0.000 0.488 162 S N 0.215 115.915 115.700 -0.000 0.000 2.756 162 S HA 0.605 5.075 4.470 -0.001 0.000 0.303 162 S C 1.204 175.781 174.600 -0.038 0.000 1.135 162 S CA -0.166 58.017 58.200 -0.027 0.000 1.066 162 S CB 0.593 63.760 63.200 -0.054 0.000 1.008 162 S HN 1.114 nan 8.310 nan 0.000 0.482 163 A N 5.114 127.932 122.820 -0.004 0.000 1.933 163 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 163 A C 1.982 179.404 177.584 -0.269 0.000 1.175 163 A CA 1.753 53.809 52.037 0.032 0.000 0.628 163 A CB -0.507 18.639 19.000 0.243 0.000 0.814 163 A HN 0.823 nan 8.150 nan 0.000 0.444 164 K N -0.491 119.557 120.400 -0.587 0.000 2.026 164 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 164 K C 1.864 178.120 176.600 -0.573 0.000 1.048 164 K CA 1.827 57.411 56.287 -1.171 0.000 0.929 164 K CB -0.151 31.884 32.500 -0.774 0.000 0.713 164 K HN 0.584 nan 8.250 nan 0.000 0.439 165 Q N -0.220 119.404 119.800 -0.293 0.000 2.319 165 Q HA 0.046 4.386 4.340 -0.001 0.000 0.202 165 Q C -0.441 175.500 176.000 -0.098 0.000 0.896 165 Q CA -0.131 55.574 55.803 -0.165 0.000 0.942 165 Q CB 0.567 29.239 28.738 -0.111 0.000 1.083 165 Q HN 0.323 nan 8.270 nan 0.000 0.510 166 N N 1.902 120.550 118.700 -0.087 0.000 2.708 166 N HA -0.167 4.572 4.740 -0.001 0.000 0.255 166 N C -1.616 173.897 175.510 0.005 0.000 1.046 166 N CA 0.804 53.845 53.050 -0.015 0.000 0.715 166 N CB -0.730 37.756 38.487 -0.000 0.000 0.895 166 N HN 0.170 nan 8.380 nan 0.000 0.545 167 K N -0.349 120.052 120.400 0.002 0.000 2.292 167 K HA 0.578 4.897 4.320 -0.001 0.000 0.257 167 K C 1.087 177.708 176.600 0.034 0.000 0.940 167 K CA -0.310 55.986 56.287 0.016 0.000 0.811 167 K CB 1.169 33.669 32.500 -0.000 0.000 1.120 167 K HN 0.313 nan 8.250 nan 0.000 0.428 168 G N 2.110 110.939 108.800 0.048 0.000 2.179 168 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 168 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 168 G C 0.760 175.679 174.900 0.031 0.000 0.977 168 G CA 0.407 45.539 45.100 0.053 0.000 0.641 168 G HN 0.624 nan 8.290 nan 0.000 0.533 169 I N 0.296 120.903 120.570 0.062 0.000 2.339 169 I HA 0.005 4.174 4.170 -0.001 0.000 0.245 169 I C 2.614 178.812 176.117 0.136 0.000 1.096 169 I CA 1.166 62.524 61.300 0.097 0.000 1.408 169 I CB -0.300 37.809 38.000 0.183 0.000 1.092 169 I HN 0.047 nan 8.210 nan 0.000 0.423 170 E N 1.167 121.480 120.200 0.188 0.000 2.097 170 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 170 E C 2.036 178.710 176.600 0.123 0.000 1.000 170 E CA 1.605 58.144 56.400 0.231 0.000 0.804 170 E CB -0.286 29.525 29.700 0.186 0.000 0.740 170 E HN 0.526 nan 8.360 nan 0.000 0.454 171 E N 0.796 121.038 120.200 0.069 0.000 2.072 171 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 171 E C 2.064 178.639 176.600 -0.043 0.000 0.985 171 E CA 0.571 56.999 56.400 0.045 0.000 0.801 171 E CB -0.308 29.435 29.700 0.073 0.000 0.750 171 E HN 0.105 nan 8.360 nan 0.000 0.452 172 L N -0.102 121.009 121.223 -0.186 0.000 1.989 172 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 172 L C 1.881 178.383 176.870 -0.614 0.000 1.071 172 L CA 1.825 56.297 54.840 -0.614 0.000 0.749 172 L CB -0.551 41.066 42.059 -0.736 0.000 0.890 172 L HN 0.063 nan 8.230 nan 0.000 0.431 173 F N -1.183 118.494 119.950 -0.455 0.000 2.186 173 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 173 F C 2.236 177.908 175.800 -0.213 0.000 1.090 173 F CA 1.405 59.139 58.000 -0.445 0.000 1.307 173 F CB -0.652 37.809 39.000 -0.899 0.000 1.019 173 F HN 0.167 nan 8.300 nan 0.000 0.489 174 L N 0.463 121.717 121.223 0.052 0.000 2.017 174 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 174 L C 1.885 178.760 176.870 0.009 0.000 1.073 174 L CA 2.020 56.899 54.840 0.064 0.000 0.745 174 L CB -0.981 41.127 42.059 0.082 0.000 0.894 174 L HN 0.072 nan 8.230 nan 0.000 0.432 175 D N -1.254 119.136 120.400 -0.017 0.000 2.117 175 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 175 D C 2.128 178.403 176.300 -0.041 0.000 0.987 175 D CA 1.175 55.181 54.000 0.011 0.000 0.829 175 D CB -0.098 40.782 40.800 0.133 0.000 0.961 175 D HN 0.276 nan 8.370 nan 0.000 0.460 176 L N 0.124 121.261 121.223 -0.143 0.000 2.042 176 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 176 L C 2.184 178.953 176.870 -0.170 0.000 1.076 176 L CA 1.617 56.350 54.840 -0.178 0.000 0.749 176 L CB -0.842 41.040 42.059 -0.295 0.000 0.893 176 L HN 0.233 nan 8.230 nan 0.000 0.432 177 C N -0.283 118.951 119.300 -0.110 0.000 2.429 177 C HA -0.158 4.301 4.460 -0.001 0.000 0.277 177 C C 2.692 177.591 174.990 -0.151 0.000 1.262 177 C CA 1.013 59.962 59.018 -0.115 0.000 1.733 177 C CB -0.869 26.900 27.740 0.049 0.000 2.010 177 C HN 0.517 nan 8.230 nan 0.000 0.483 178 K N 0.281 120.632 120.400 -0.082 0.000 2.057 178 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 178 K C 2.250 178.790 176.600 -0.098 0.000 1.049 178 K CA 1.264 57.509 56.287 -0.071 0.000 0.931 178 K CB -0.233 32.249 32.500 -0.030 0.000 0.714 178 K HN 0.513 nan 8.250 nan 0.000 0.440 179 R N 0.370 120.806 120.500 -0.108 0.000 2.096 179 R HA -0.009 4.330 4.340 -0.001 0.000 0.235 179 R C 2.277 178.473 176.300 -0.174 0.000 1.127 179 R CA 1.382 57.418 56.100 -0.108 0.000 0.968 179 R CB -0.145 30.108 30.300 -0.078 0.000 0.861 179 R HN 0.192 nan 8.270 nan 0.000 0.440 180 M N -0.105 119.300 119.600 -0.325 0.000 2.394 180 M HA -0.066 4.414 4.480 -0.001 0.000 0.264 180 M C 1.972 178.023 176.300 -0.415 0.000 1.073 180 M CA 1.272 56.248 55.300 -0.540 0.000 1.111 180 M CB 0.021 31.940 32.600 -1.135 0.000 1.401 180 M HN 0.135 nan 8.290 nan 0.000 0.448 181 I N -0.353 120.067 120.570 -0.249 0.000 2.353 181 I HA -0.142 4.028 4.170 -0.001 0.000 0.248 181 I C 1.319 177.445 176.117 0.014 0.000 1.119 181 I CA 0.417 61.708 61.300 -0.015 0.000 1.417 181 I CB -0.149 37.798 38.000 -0.088 0.000 1.078 181 I HN 0.265 nan 8.210 nan 0.000 0.421 182 E N 1.995 122.178 120.200 -0.029 0.000 2.502 182 E HA -0.055 4.294 4.350 -0.001 0.000 0.261 182 E C 0.007 176.622 176.600 0.024 0.000 0.974 182 E CA 0.178 56.575 56.400 -0.005 0.000 0.936 182 E CB 0.589 30.276 29.700 -0.021 0.000 0.926 182 E HN 0.249 nan 8.360 nan 0.000 0.459 183 T N 0.000 114.576 114.554 0.037 0.000 3.816 183 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 183 T CA 0.000 62.128 62.100 0.047 0.000 1.349 183 T CB 0.000 68.905 68.868 0.061 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658