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 3dks_1_D DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HCYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVP DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.845 176.000 -0.259 0.000 1.003 2 Q CA 0.000 55.673 55.803 -0.216 0.000 1.022 2 Q CB 0.000 28.560 28.738 -0.297 0.000 1.108 3 Y N 1.854 122.046 120.300 -0.180 0.000 2.680 3 Y HA 0.394 4.942 4.550 -0.004 0.000 0.356 3 Y C 0.337 176.235 175.900 -0.003 0.000 1.122 3 Y CA 1.129 59.113 58.100 -0.193 0.000 1.509 3 Y CB 0.135 38.178 38.460 -0.696 0.000 1.245 3 Y HN 0.154 nan 8.280 nan 0.000 0.513 4 E N 1.764 122.040 120.200 0.127 0.000 2.199 4 E HA 0.347 4.695 4.350 -0.004 0.000 0.269 4 E C -1.037 175.411 176.600 -0.253 0.000 0.899 4 E CA -1.184 55.223 56.400 0.012 0.000 0.772 4 E CB 1.094 30.774 29.700 -0.033 0.000 1.155 4 E HN 0.535 nan 8.360 nan 0.000 0.408 5 D N 0.702 120.903 120.400 -0.331 0.000 2.487 5 D HA 0.357 4.995 4.640 -0.004 0.000 0.243 5 D C 1.400 177.484 176.300 -0.360 0.000 1.154 5 D CA 2.431 56.057 54.000 -0.623 0.000 0.876 5 D CB 0.309 40.987 40.800 -0.203 0.000 1.161 5 D HN 1.036 nan 8.370 nan 0.000 0.478 6 G N 1.973 110.543 108.800 -0.383 0.000 2.254 6 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.225 6 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.225 6 G C 1.114 175.935 174.900 -0.131 0.000 1.003 6 G CA 1.004 45.998 45.100 -0.176 0.000 0.622 6 G HN 0.867 nan 8.290 nan 0.000 0.507 7 K N -0.462 119.840 120.400 -0.163 0.000 2.139 7 K HA 0.442 4.760 4.320 -0.004 0.000 0.217 7 K C 2.139 178.731 176.600 -0.012 0.000 1.025 7 K CA 1.831 58.078 56.287 -0.067 0.000 0.947 7 K CB -0.871 31.596 32.500 -0.056 0.000 0.897 7 K HN 0.394 nan 8.250 nan 0.000 0.457 8 Q N -0.703 119.124 119.800 0.045 0.000 2.389 8 Q HA 0.186 4.524 4.340 -0.004 0.000 0.204 8 Q C -0.071 176.047 176.000 0.196 0.000 0.944 8 Q CA 0.742 56.630 55.803 0.141 0.000 0.908 8 Q CB 0.080 28.969 28.738 0.253 0.000 1.002 8 Q HN 0.794 nan 8.270 nan 0.000 0.493 9 Y N -3.537 116.781 120.300 0.031 0.000 2.670 9 Y HA 0.711 5.258 4.550 -0.004 0.000 0.334 9 Y C -0.830 175.112 175.900 0.070 0.000 1.185 9 Y CA -1.512 56.605 58.100 0.029 0.000 1.053 9 Y CB 0.705 39.175 38.460 0.017 0.000 1.298 9 Y HN -0.137 nan 8.280 nan 0.000 0.459 10 T N -1.296 113.347 114.554 0.149 0.000 2.916 10 T HA 0.726 5.074 4.350 -0.004 0.000 0.292 10 T C -0.877 174.019 174.700 0.326 0.000 1.055 10 T CA -0.871 61.284 62.100 0.091 0.000 1.009 10 T CB 1.617 70.529 68.868 0.073 0.000 1.118 10 T HN 0.760 nan 8.240 nan 0.000 0.497 11 T N 2.416 117.127 114.554 0.262 0.000 2.829 11 T HA 0.507 4.855 4.350 -0.004 0.000 0.282 11 T C 0.184 174.978 174.700 0.157 0.000 0.990 11 T CA -0.777 61.500 62.100 0.295 0.000 1.028 11 T CB 0.589 69.641 68.868 0.307 0.000 0.951 11 T HN 0.508 nan 8.240 nan 0.000 0.460 12 L N 3.249 124.538 121.223 0.110 0.000 2.410 12 L HA 0.206 4.544 4.340 -0.004 0.000 0.273 12 L C 1.705 178.601 176.870 0.043 0.000 1.152 12 L CA -0.245 54.646 54.840 0.084 0.000 0.855 12 L CB 0.448 42.550 42.059 0.071 0.000 1.129 12 L HN 0.814 nan 8.230 nan 0.000 0.463 13 E N 2.101 122.328 120.200 0.044 0.000 2.110 13 E HA -0.138 4.209 4.350 -0.004 0.000 0.193 13 E C 0.018 176.625 176.600 0.012 0.000 0.988 13 E CA 1.294 57.710 56.400 0.028 0.000 0.804 13 E CB 0.119 29.834 29.700 0.026 0.000 0.745 13 E HN 0.466 nan 8.360 nan 0.000 0.458 14 K N 1.835 122.239 120.400 0.008 0.000 2.499 14 K HA 0.231 4.549 4.320 -0.004 0.000 0.215 14 K C -2.521 174.068 176.600 -0.018 0.000 1.041 14 K CA -1.638 54.645 56.287 -0.006 0.000 1.031 14 K CB 1.332 33.828 32.500 -0.007 0.000 1.479 14 K HN 0.001 nan 8.250 nan 0.000 0.518 15 P HA -0.023 nan 4.420 nan 0.000 0.268 15 P C -0.278 176.997 177.300 -0.041 0.000 1.208 15 P CA -0.280 62.790 63.100 -0.050 0.000 0.777 15 P CB 0.825 32.482 31.700 -0.071 0.000 0.875 16 V N 2.177 122.065 119.914 -0.044 0.000 2.350 16 V HA 0.401 4.518 4.120 -0.004 0.000 0.276 16 V C 0.775 176.856 176.094 -0.022 0.000 1.028 16 V CA -0.786 61.495 62.300 -0.032 0.000 0.860 16 V CB 0.696 32.497 31.823 -0.036 0.000 0.990 16 V HN 0.747 nan 8.190 nan 0.000 0.453 17 A N 3.898 126.709 122.820 -0.015 0.000 2.440 17 A HA 0.577 4.895 4.320 -0.004 0.000 0.251 17 A C 1.437 179.021 177.584 -0.000 0.000 1.089 17 A CA 0.514 52.545 52.037 -0.010 0.000 0.779 17 A CB -0.038 18.957 19.000 -0.008 0.000 1.022 17 A HN 2.111 nan 8.150 nan 0.000 0.492 18 G N 0.561 109.362 108.800 0.002 0.000 2.155 18 G HA2 0.118 4.075 3.960 -0.004 0.000 0.257 18 G HA3 0.118 4.075 3.960 -0.004 0.000 0.257 18 G C 0.626 175.538 174.900 0.020 0.000 0.983 18 G CA 0.590 45.697 45.100 0.010 0.000 0.676 18 G HN 2.130 nan 8.290 nan 0.000 0.528 19 A N 0.259 123.090 122.820 0.018 0.000 2.406 19 A HA 0.648 4.966 4.320 -0.004 0.000 0.243 19 A C -0.901 176.697 177.584 0.023 0.000 1.082 19 A CA -0.399 51.655 52.037 0.029 0.000 0.786 19 A CB 0.031 19.044 19.000 0.022 0.000 1.029 19 A HN 0.260 nan 8.150 nan 0.000 0.495 20 P HA 0.091 nan 4.420 nan 0.000 0.267 20 P C 0.382 177.681 177.300 -0.002 0.000 1.200 20 P CA -0.003 63.092 63.100 -0.009 0.000 0.772 20 P CB 0.405 32.062 31.700 -0.072 0.000 0.855 21 Q N 0.215 120.013 119.800 -0.004 0.000 2.061 21 Q HA -0.053 4.285 4.340 -0.004 0.000 0.204 21 Q C 0.025 176.035 176.000 0.016 0.000 0.984 21 Q CA 1.086 56.892 55.803 0.005 0.000 0.846 21 Q CB -0.077 28.659 28.738 -0.004 0.000 0.902 21 Q HN 0.242 nan 8.270 nan 0.000 0.421 22 V N 1.342 121.256 119.914 -0.000 0.000 2.443 22 V HA 0.333 4.451 4.120 -0.004 0.000 0.293 22 V C -0.910 175.169 176.094 -0.025 0.000 1.021 22 V CA -0.439 61.868 62.300 0.012 0.000 0.848 22 V CB 1.856 33.683 31.823 0.006 0.000 0.998 22 V HN 0.197 nan 8.190 nan 0.000 0.424 23 L N 4.557 125.787 121.223 0.012 0.000 2.343 23 L HA 0.649 4.987 4.340 -0.004 0.000 0.278 23 L C -0.338 176.502 176.870 -0.051 0.000 0.996 23 L CA -0.258 54.514 54.840 -0.113 0.000 0.831 23 L CB 1.919 43.905 42.059 -0.121 0.000 1.232 23 L HN 0.819 nan 8.230 nan 0.000 0.413 24 E N 4.097 124.186 120.200 -0.185 0.000 2.179 24 E HA 0.465 4.813 4.350 -0.004 0.000 0.275 24 E C -1.725 174.773 176.600 -0.170 0.000 0.945 24 E CA -0.550 55.822 56.400 -0.045 0.000 0.792 24 E CB 1.458 31.163 29.700 0.008 0.000 1.125 24 E HN 0.390 nan 8.360 nan 0.000 0.397 25 F N 4.446 124.542 119.950 0.243 0.000 2.480 25 F HA 0.548 5.074 4.527 -0.002 0.000 0.329 25 F C -0.270 175.655 175.800 0.208 0.000 1.091 25 F CA -0.643 57.500 58.000 0.238 0.000 0.972 25 F CB 1.180 40.320 39.000 0.233 0.000 1.150 25 F HN 0.443 nan 8.300 nan 0.000 0.467 26 F N -0.189 119.753 119.950 -0.014 0.000 2.745 26 F HA 0.790 5.316 4.527 -0.002 0.000 0.316 26 F C -1.227 174.292 175.800 -0.469 0.000 1.155 26 F CA -1.618 56.264 58.000 -0.196 0.000 0.937 26 F CB 1.455 40.323 39.000 -0.220 0.000 1.361 26 F HN 0.323 nan 8.300 nan 0.000 0.472 27 S N 0.681 115.980 115.700 -0.669 0.000 2.571 27 S HA 0.519 4.987 4.470 -0.004 0.000 0.284 27 S C -0.191 174.211 174.600 -0.329 0.000 1.128 27 S CA -0.537 57.127 58.200 -0.894 0.000 0.970 27 S CB 0.579 63.495 63.200 -0.473 0.000 1.039 27 S HN 0.583 nan 8.310 nan 0.000 0.485 28 F N 2.737 122.580 119.950 -0.178 0.000 2.408 28 F HA 0.121 4.645 4.527 -0.005 0.000 0.300 28 F C 1.219 176.973 175.800 -0.076 0.000 1.090 28 F CA 0.802 58.608 58.000 -0.323 0.000 1.427 28 F CB -0.326 38.389 39.000 -0.474 0.000 1.070 28 F HN 0.618 nan 8.300 nan 0.000 0.549 29 F N -1.443 118.651 119.950 0.240 0.000 2.664 29 F HA 0.093 4.621 4.527 0.002 0.000 0.296 29 F C 1.482 177.405 175.800 0.204 0.000 1.125 29 F CA -0.319 57.802 58.000 0.201 0.000 1.444 29 F CB -0.449 38.623 39.000 0.120 0.000 1.114 29 F HN -0.196 nan 8.300 nan 0.000 0.576 30 C N 3.286 122.813 119.300 0.379 0.000 2.373 30 C HA 0.238 4.696 4.460 -0.004 0.000 0.354 30 C C -0.886 174.298 174.990 0.323 0.000 1.249 30 C CA -1.871 57.327 59.018 0.299 0.000 1.784 30 C CB 0.170 28.040 27.740 0.216 0.000 2.408 30 C HN 0.125 nan 8.230 nan 0.000 0.542 31 P HA -0.150 nan 4.420 nan 0.000 0.218 31 P C 1.382 178.824 177.300 0.238 0.000 1.148 31 P CA 1.387 64.606 63.100 0.198 0.000 0.822 31 P CB -0.094 31.669 31.700 0.106 0.000 0.784 32 H N -0.880 118.243 119.070 0.088 0.000 2.389 32 H HA -0.059 4.495 4.556 -0.004 0.000 0.299 32 H C 1.697 177.026 175.328 0.001 0.000 1.081 32 H CA 0.846 56.911 56.048 0.029 0.000 1.345 32 H CB -0.915 28.825 29.762 -0.037 0.000 1.393 32 H HN 0.055 nan 8.280 nan 0.000 0.520 33 C N -0.123 119.241 119.300 0.107 0.000 2.440 33 C HA -0.120 4.338 4.460 -0.004 0.000 0.278 33 C C 2.512 177.470 174.990 -0.052 0.000 1.295 33 C CA 0.854 59.923 59.018 0.085 0.000 1.738 33 C CB -1.349 26.578 27.740 0.312 0.000 1.987 33 C HN 0.619 nan 8.230 nan 0.000 0.492 34 Y N 1.934 122.120 120.300 -0.190 0.000 2.128 34 Y HA -0.280 4.268 4.550 -0.003 0.000 0.284 34 Y C 2.699 178.412 175.900 -0.311 0.000 1.154 34 Y CA 2.378 60.151 58.100 -0.544 0.000 1.149 34 Y CB -0.671 37.679 38.460 -0.183 0.000 0.976 34 Y HN 0.325 nan 8.280 nan 0.000 0.505 35 Q N -0.318 119.594 119.800 0.186 0.000 2.045 35 Q HA -0.233 4.105 4.340 -0.004 0.000 0.206 35 Q C 1.983 178.035 176.000 0.087 0.000 0.991 35 Q CA 2.445 58.351 55.803 0.171 0.000 0.851 35 Q CB -0.905 28.008 28.738 0.291 0.000 0.911 35 Q HN 0.468 nan 8.270 nan 0.000 0.418 36 F N 0.230 120.099 119.950 -0.134 0.000 2.161 36 F HA -0.114 4.411 4.527 -0.002 0.000 0.300 36 F C 2.318 177.930 175.800 -0.314 0.000 1.089 36 F CA 1.695 59.576 58.000 -0.198 0.000 1.282 36 F CB -0.417 38.463 39.000 -0.200 0.000 1.010 36 F HN 0.285 nan 8.300 nan 0.000 0.485 37 E N -0.172 119.860 120.200 -0.280 0.000 2.099 37 E HA -0.066 4.282 4.350 -0.004 0.000 0.191 37 E C 1.998 178.196 176.600 -0.670 0.000 0.962 37 E CA 1.114 57.251 56.400 -0.438 0.000 0.826 37 E CB -0.129 29.276 29.700 -0.493 0.000 0.788 37 E HN 0.159 nan 8.360 nan 0.000 0.461 38 E N -0.238 119.495 120.200 -0.778 0.000 2.170 38 E HA 0.005 4.352 4.350 -0.004 0.000 0.191 38 E C 2.001 178.214 176.600 -0.646 0.000 0.981 38 E CA 0.785 56.741 56.400 -0.741 0.000 0.830 38 E CB 0.410 29.555 29.700 -0.926 0.000 0.775 38 E HN 0.208 nan 8.360 nan 0.000 0.470 39 V N 0.600 120.236 119.914 -0.464 0.000 2.690 39 V HA 0.006 4.124 4.120 -0.004 0.000 0.240 39 V C 2.267 178.262 176.094 -0.165 0.000 1.078 39 V CA 0.590 62.772 62.300 -0.198 0.000 1.102 39 V CB -0.190 31.604 31.823 -0.048 0.000 0.800 39 V HN 0.080 nan 8.190 nan 0.000 0.479 40 L N -1.098 119.984 121.223 -0.235 0.000 2.307 40 L HA 0.211 4.549 4.340 -0.004 0.000 0.211 40 L C 0.762 177.578 176.870 -0.089 0.000 1.099 40 L CA 0.386 55.148 54.840 -0.130 0.000 0.816 40 L CB -0.420 41.520 42.059 -0.197 0.000 0.952 40 L HN 0.448 nan 8.230 nan 0.000 0.455 41 H N -0.526 118.452 119.070 -0.153 0.000 2.692 41 H HA -0.171 4.383 4.556 -0.003 0.000 0.316 41 H C 1.421 176.646 175.328 -0.171 0.000 1.176 41 H CA 0.372 56.336 56.048 -0.140 0.000 1.142 41 H CB -1.246 28.458 29.762 -0.097 0.000 1.475 41 H HN 0.263 nan 8.280 nan 0.000 0.423 42 I N 0.260 120.697 120.570 -0.221 0.000 2.127 42 I HA -0.267 3.901 4.170 -0.004 0.000 0.241 42 I C 2.303 178.326 176.117 -0.155 0.000 1.075 42 I CA 1.700 62.804 61.300 -0.326 0.000 1.334 42 I CB -0.860 36.730 38.000 -0.685 0.000 1.040 42 I HN 0.267 nan 8.210 nan 0.000 0.405 43 S N 0.920 116.563 115.700 -0.095 0.000 2.368 43 S HA -0.239 4.229 4.470 -0.004 0.000 0.226 43 S C 1.594 176.186 174.600 -0.013 0.000 1.044 43 S CA 1.828 60.007 58.200 -0.035 0.000 1.062 43 S CB -0.476 62.704 63.200 -0.034 0.000 0.931 43 S HN 0.444 nan 8.310 nan 0.000 0.440 44 D N 1.359 121.758 120.400 -0.002 0.000 2.116 44 D HA -0.077 4.561 4.640 -0.004 0.000 0.193 44 D C 1.802 178.097 176.300 -0.008 0.000 0.998 44 D CA 0.918 54.920 54.000 0.004 0.000 0.836 44 D CB -0.554 40.255 40.800 0.015 0.000 0.951 44 D HN 0.352 nan 8.370 nan 0.000 0.449 45 N N 0.145 118.835 118.700 -0.016 0.000 2.270 45 N HA -0.067 4.671 4.740 -0.004 0.000 0.181 45 N C 1.986 177.492 175.510 -0.008 0.000 1.016 45 N CA 0.325 53.363 53.050 -0.020 0.000 0.870 45 N CB 0.263 38.729 38.487 -0.035 0.000 0.979 45 N HN 0.068 nan 8.380 nan 0.000 0.431 46 V N 1.982 121.896 119.914 0.001 0.000 2.261 46 V HA -0.253 3.864 4.120 -0.004 0.000 0.246 46 V C 2.509 178.610 176.094 0.012 0.000 1.047 46 V CA 1.663 63.980 62.300 0.028 0.000 1.015 46 V CB -0.491 31.371 31.823 0.064 0.000 0.642 46 V HN 0.257 nan 8.190 nan 0.000 0.446 47 K N 0.827 121.231 120.400 0.006 0.000 2.044 47 K HA -0.238 4.080 4.320 -0.004 0.000 0.210 47 K C 2.075 178.674 176.600 -0.002 0.000 1.049 47 K CA 1.852 58.140 56.287 0.002 0.000 0.927 47 K CB -0.364 32.138 32.500 0.002 0.000 0.713 47 K HN 0.366 nan 8.250 nan 0.000 0.443 48 K N 0.041 120.438 120.400 -0.004 0.000 2.152 48 K HA -0.149 4.169 4.320 -0.004 0.000 0.206 48 K C 1.834 178.430 176.600 -0.005 0.000 1.048 48 K CA 1.604 57.887 56.287 -0.007 0.000 0.933 48 K CB -0.040 32.454 32.500 -0.010 0.000 0.721 48 K HN 0.154 nan 8.250 nan 0.000 0.447 49 K N 0.335 120.733 120.400 -0.003 0.000 2.367 49 K HA 0.164 4.482 4.320 -0.004 0.000 0.194 49 K C 0.132 176.728 176.600 -0.007 0.000 1.027 49 K CA -0.184 56.102 56.287 -0.002 0.000 1.075 49 K CB 0.342 32.843 32.500 0.002 0.000 0.845 49 K HN -0.002 nan 8.250 nan 0.000 0.529 50 L N 3.207 124.425 121.223 -0.007 0.000 2.426 50 L HA 0.136 4.474 4.340 -0.004 0.000 0.271 50 L C -1.908 174.953 176.870 -0.014 0.000 1.169 50 L CA -1.938 52.895 54.840 -0.013 0.000 0.836 50 L CB 0.017 42.070 42.059 -0.010 0.000 1.112 50 L HN -0.013 nan 8.230 nan 0.000 0.465 51 P HA 0.030 nan 4.420 nan 0.000 0.266 51 P C 0.563 177.855 177.300 -0.014 0.000 1.195 51 P CA 0.142 63.231 63.100 -0.018 0.000 0.768 51 P CB 0.544 32.230 31.700 -0.024 0.000 0.838 52 E N 2.653 122.847 120.200 -0.011 0.000 2.187 52 E HA -0.177 4.171 4.350 -0.004 0.000 0.199 52 E C 1.863 178.458 176.600 -0.009 0.000 1.004 52 E CA 1.914 58.309 56.400 -0.009 0.000 0.813 52 E CB -1.331 28.364 29.700 -0.008 0.000 0.736 52 E HN 0.720 nan 8.360 nan 0.000 0.468 53 G N -0.476 108.318 108.800 -0.011 0.000 3.440 53 G HA2 0.419 4.377 3.960 -0.004 0.000 0.263 53 G HA3 0.419 4.377 3.960 -0.004 0.000 0.263 53 G C -0.247 174.646 174.900 -0.011 0.000 1.236 53 G CA 0.312 45.406 45.100 -0.010 0.000 0.927 53 G HN 0.346 nan 8.290 nan 0.000 0.530 54 V N 0.112 120.019 119.914 -0.012 0.000 2.483 54 V HA 0.709 4.827 4.120 -0.004 0.000 0.297 54 V C 0.178 176.266 176.094 -0.010 0.000 1.027 54 V CA -0.914 61.378 62.300 -0.013 0.000 0.855 54 V CB 1.249 33.062 31.823 -0.017 0.000 0.995 54 V HN 0.392 nan 8.190 nan 0.000 0.424 55 K N 4.744 125.138 120.400 -0.010 0.000 2.123 55 K HA 0.870 5.187 4.320 -0.004 0.000 0.259 55 K C -0.524 176.066 176.600 -0.016 0.000 0.960 55 K CA -0.626 55.655 56.287 -0.010 0.000 0.872 55 K CB 1.484 33.980 32.500 -0.008 0.000 1.079 55 K HN 0.720 nan 8.250 nan 0.000 0.440 56 M N 2.082 121.673 119.600 -0.015 0.000 2.264 56 M HA 0.353 4.831 4.480 -0.004 0.000 0.352 56 M C -0.600 175.673 176.300 -0.046 0.000 1.173 56 M CA -0.608 54.677 55.300 -0.025 0.000 1.075 56 M CB 2.021 34.615 32.600 -0.009 0.000 1.621 56 M HN 0.731 nan 8.290 nan 0.000 0.457 57 T N 3.019 117.509 114.554 -0.107 0.000 2.807 57 T HA 0.443 4.791 4.350 -0.004 0.000 0.279 57 T C -0.730 173.814 174.700 -0.261 0.000 0.993 57 T CA -0.823 61.155 62.100 -0.204 0.000 0.970 57 T CB 1.778 70.436 68.868 -0.349 0.000 0.950 57 T HN 0.531 nan 8.240 nan 0.000 0.441 58 K N 2.712 123.040 120.400 -0.120 0.000 2.507 58 K HA 0.517 4.835 4.320 -0.004 0.000 0.252 58 K C -1.745 175.098 176.600 0.406 0.000 0.943 58 K CA -0.683 55.623 56.287 0.032 0.000 0.808 58 K CB 1.073 33.658 32.500 0.142 0.000 1.142 58 K HN 0.447 nan 8.250 nan 0.000 0.426 59 Y N 1.682 122.111 120.300 0.215 0.000 2.429 59 Y HA 0.280 4.828 4.550 -0.004 0.000 0.342 59 Y C 0.294 176.316 175.900 0.203 0.000 1.004 59 Y CA -1.186 57.097 58.100 0.304 0.000 1.075 59 Y CB 1.158 39.688 38.460 0.116 0.000 1.214 59 Y HN 0.536 nan 8.280 nan 0.000 0.455 60 H N 2.438 121.556 119.070 0.080 0.000 2.511 60 H HA 0.556 5.110 4.556 -0.004 0.000 0.346 60 H C -0.849 174.373 175.328 -0.177 0.000 1.128 60 H CA -0.299 55.445 56.048 -0.508 0.000 1.342 60 H CB 1.585 30.986 29.762 -0.602 0.000 1.470 60 H HN 0.570 nan 8.280 nan 0.000 0.546 61 V N 2.356 121.835 119.914 -0.726 0.000 2.815 61 V HA 0.343 4.461 4.120 -0.004 0.000 0.314 61 V C -0.134 175.601 176.094 -0.598 0.000 1.064 61 V CA -0.810 61.163 62.300 -0.544 0.000 0.952 61 V CB 1.792 33.155 31.823 -0.766 0.000 1.020 61 V HN 0.914 nan 8.190 nan 0.000 0.439 62 N N 1.324 119.812 118.700 -0.354 0.000 2.235 62 N HA 0.182 4.919 4.740 -0.004 0.000 0.231 62 N C 0.514 175.952 175.510 -0.121 0.000 1.177 62 N CA -0.069 52.887 53.050 -0.157 0.000 0.874 62 N CB 0.051 38.550 38.487 0.020 0.000 1.097 62 N HN 0.712 nan 8.380 nan 0.000 0.518 63 F N 0.409 120.332 119.950 -0.045 0.000 2.604 63 F HA 0.278 4.802 4.527 -0.004 0.000 0.298 63 F C 0.652 176.414 175.800 -0.064 0.000 1.131 63 F CA -0.745 57.225 58.000 -0.051 0.000 1.457 63 F CB -0.654 38.312 39.000 -0.056 0.000 1.095 63 F HN 0.053 nan 8.300 nan 0.000 0.574 64 M N -0.796 118.833 119.600 0.048 0.000 2.528 64 M HA 0.802 5.280 4.480 -0.004 0.000 0.321 64 M C 0.671 176.800 176.300 -0.284 0.000 1.153 64 M CA -0.183 55.098 55.300 -0.032 0.000 0.951 64 M CB 2.147 34.780 32.600 0.054 0.000 1.705 64 M HN 0.207 nan 8.290 nan 0.000 0.451 65 G N 0.442 108.892 108.800 -0.583 0.000 2.176 65 G HA2 0.079 4.037 3.960 -0.004 0.000 0.232 65 G HA3 0.079 4.037 3.960 -0.004 0.000 0.232 65 G C 0.686 175.323 174.900 -0.438 0.000 0.986 65 G CA 0.114 44.502 45.100 -1.185 0.000 0.643 65 G HN 2.044 nan 8.290 nan 0.000 0.522 66 G N 0.459 109.143 108.800 -0.193 0.000 2.583 66 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.292 66 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.292 66 G C 0.722 175.628 174.900 0.011 0.000 1.203 66 G CA 1.081 46.143 45.100 -0.064 0.000 0.987 66 G HN 0.734 nan 8.290 nan 0.000 0.554 67 D N -0.108 120.314 120.400 0.036 0.000 2.144 67 D HA -0.015 4.623 4.640 -0.004 0.000 0.199 67 D C 2.534 178.911 176.300 0.129 0.000 0.984 67 D CA 1.387 55.432 54.000 0.074 0.000 0.834 67 D CB -0.176 40.664 40.800 0.066 0.000 0.955 67 D HN 0.285 nan 8.370 nan 0.000 0.465 68 L N 0.695 122.017 121.223 0.165 0.000 2.141 68 L HA 0.068 4.406 4.340 -0.004 0.000 0.209 68 L C 2.171 179.262 176.870 0.369 0.000 1.094 68 L CA 1.537 56.537 54.840 0.265 0.000 0.763 68 L CB -0.747 41.524 42.059 0.353 0.000 0.908 68 L HN 0.032 nan 8.230 nan 0.000 0.437 69 G N -0.805 108.225 108.800 0.383 0.000 2.440 69 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.218 69 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.218 69 G C 1.747 176.804 174.900 0.262 0.000 1.154 69 G CA 0.694 46.041 45.100 0.412 0.000 0.767 69 G HN 0.259 nan 8.290 nan 0.000 0.552 70 K N 0.564 121.065 120.400 0.168 0.000 2.057 70 K HA -0.099 4.219 4.320 -0.004 0.000 0.207 70 K C 2.008 178.684 176.600 0.127 0.000 1.049 70 K CA 1.446 57.804 56.287 0.118 0.000 0.931 70 K CB -0.302 32.249 32.500 0.084 0.000 0.714 70 K HN 0.186 nan 8.250 nan 0.000 0.440 71 D N 0.829 121.342 120.400 0.189 0.000 2.144 71 D HA -0.120 4.518 4.640 -0.004 0.000 0.200 71 D C 2.075 178.531 176.300 0.259 0.000 0.978 71 D CA 0.702 54.875 54.000 0.288 0.000 0.833 71 D CB -0.022 40.964 40.800 0.309 0.000 0.961 71 D HN 0.196 nan 8.370 nan 0.000 0.470 72 L N 0.691 122.006 121.223 0.154 0.000 2.093 72 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 72 L C 2.495 179.276 176.870 -0.149 0.000 1.085 72 L CA 0.994 55.828 54.840 -0.009 0.000 0.755 72 L CB -0.473 41.527 42.059 -0.100 0.000 0.904 72 L HN 0.002 nan 8.230 nan 0.000 0.435 73 T N -1.280 113.248 114.554 -0.042 0.000 2.746 73 T HA -0.279 4.069 4.350 -0.004 0.000 0.267 73 T C 1.829 176.571 174.700 0.070 0.000 1.039 73 T CA 1.368 63.522 62.100 0.091 0.000 1.142 73 T CB -0.120 68.850 68.868 0.171 0.000 0.866 73 T HN 0.332 nan 8.240 nan 0.000 0.444 74 Q N 0.374 120.148 119.800 -0.044 0.000 2.119 74 Q HA -0.016 4.321 4.340 -0.004 0.000 0.201 74 Q C 2.460 178.351 176.000 -0.182 0.000 0.972 74 Q CA 1.241 56.870 55.803 -0.290 0.000 0.847 74 Q CB -0.244 28.061 28.738 -0.721 0.000 0.903 74 Q HN 0.549 nan 8.270 nan 0.000 0.433 75 A N 0.457 123.369 122.820 0.155 0.000 1.930 75 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 75 A C 1.800 179.625 177.584 0.401 0.000 1.175 75 A CA 1.032 53.270 52.037 0.336 0.000 0.627 75 A CB -1.217 18.065 19.000 0.470 0.000 0.815 75 A HN 0.795 nan 8.150 nan 0.000 0.443 76 W N 0.687 122.109 121.300 0.202 0.000 2.388 76 W HA -0.148 4.510 4.660 -0.003 0.000 0.294 76 W C 2.310 178.950 176.519 0.202 0.000 1.212 76 W CA 1.505 59.020 57.345 0.284 0.000 1.271 76 W CB -0.141 29.485 29.460 0.277 0.000 1.126 76 W HN 0.444 nan 8.180 nan 0.000 0.535 77 A N 0.533 123.416 122.820 0.105 0.000 1.892 77 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 77 A C 2.045 179.566 177.584 -0.106 0.000 1.188 77 A CA 2.556 54.561 52.037 -0.053 0.000 0.631 77 A CB -1.251 17.689 19.000 -0.100 0.000 0.822 77 A HN 0.125 nan 8.150 nan 0.000 0.447 78 V N -0.086 119.766 119.914 -0.104 0.000 2.282 78 V HA -0.311 3.807 4.120 -0.004 0.000 0.249 78 V C 3.077 179.182 176.094 0.019 0.000 1.057 78 V CA 2.183 64.414 62.300 -0.114 0.000 1.032 78 V CB -1.432 30.216 31.823 -0.291 0.000 0.645 78 V HN 0.657 nan 8.190 nan 0.000 0.447 79 A N -0.637 122.262 122.820 0.132 0.000 1.892 79 A HA -0.287 4.031 4.320 -0.004 0.000 0.218 79 A C 2.254 179.729 177.584 -0.181 0.000 1.188 79 A CA 2.540 54.626 52.037 0.081 0.000 0.631 79 A CB -0.520 18.431 19.000 -0.081 0.000 0.822 79 A HN 0.519 nan 8.150 nan 0.000 0.447 80 M N -0.823 118.580 119.600 -0.329 0.000 2.132 80 M HA -0.126 4.352 4.480 -0.004 0.000 0.263 80 M C 2.557 178.796 176.300 -0.102 0.000 1.065 80 M CA 1.399 56.553 55.300 -0.243 0.000 1.122 80 M CB -0.419 32.052 32.600 -0.215 0.000 1.365 80 M HN 0.491 nan 8.290 nan 0.000 0.411 81 A N 0.371 123.145 122.820 -0.077 0.000 1.933 81 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 81 A C 1.989 179.562 177.584 -0.018 0.000 1.175 81 A CA 1.334 53.346 52.037 -0.043 0.000 0.628 81 A CB -0.769 18.198 19.000 -0.054 0.000 0.814 81 A HN 0.492 nan 8.150 nan 0.000 0.444 82 L N -1.512 119.712 121.223 0.001 0.000 2.509 82 L HA 0.209 4.547 4.340 -0.004 0.000 0.222 82 L C 1.557 178.441 176.870 0.023 0.000 1.123 82 L CA 0.469 55.330 54.840 0.035 0.000 0.856 82 L CB -0.359 41.758 42.059 0.097 0.000 0.985 82 L HN 0.564 nan 8.230 nan 0.000 0.456 83 G N 1.143 109.937 108.800 -0.010 0.000 2.225 83 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.264 83 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.264 83 G C 0.494 175.386 174.900 -0.014 0.000 1.060 83 G CA 0.345 45.432 45.100 -0.022 0.000 0.833 83 G HN 0.337 nan 8.290 nan 0.000 0.498 84 V N -3.409 116.498 119.914 -0.012 0.000 3.006 84 V HA 0.512 4.630 4.120 -0.004 0.000 0.357 84 V C 1.567 177.633 176.094 -0.048 0.000 1.377 84 V CA 0.794 63.090 62.300 -0.007 0.000 1.198 84 V CB 0.391 32.238 31.823 0.040 0.000 1.216 84 V HN 0.220 nan 8.190 nan 0.000 0.520 85 E N 1.112 121.262 120.200 -0.084 0.000 2.097 85 E HA -0.205 4.143 4.350 -0.004 0.000 0.196 85 E C 1.514 178.174 176.600 0.100 0.000 1.000 85 E CA 2.077 58.444 56.400 -0.054 0.000 0.804 85 E CB -0.179 29.466 29.700 -0.093 0.000 0.740 85 E HN 0.613 nan 8.360 nan 0.000 0.454 86 D N -0.130 120.304 120.400 0.056 0.000 2.312 86 D HA -0.068 4.569 4.640 -0.004 0.000 0.211 86 D C 1.281 177.603 176.300 0.038 0.000 0.964 86 D CA 0.788 54.826 54.000 0.063 0.000 0.877 86 D CB 0.045 40.868 40.800 0.038 0.000 0.924 86 D HN 0.171 nan 8.370 nan 0.000 0.515 87 K N -0.115 120.284 120.400 -0.003 0.000 2.262 87 K HA 0.021 4.339 4.320 -0.004 0.000 0.200 87 K C 1.842 178.388 176.600 -0.089 0.000 1.049 87 K CA 0.440 56.700 56.287 -0.044 0.000 0.979 87 K CB 0.780 33.242 32.500 -0.064 0.000 0.773 87 K HN 0.104 nan 8.250 nan 0.000 0.474 88 V N -3.285 116.564 119.914 -0.108 0.000 3.635 88 V HA 0.085 4.203 4.120 -0.004 0.000 0.266 88 V C 1.659 177.766 176.094 0.022 0.000 1.316 88 V CA 0.275 62.454 62.300 -0.202 0.000 1.060 88 V CB 0.274 31.712 31.823 -0.642 0.000 0.820 88 V HN -0.027 nan 8.190 nan 0.000 0.447 89 T N 1.946 116.642 114.554 0.237 0.000 2.622 89 T HA -0.171 4.176 4.350 -0.004 0.000 0.266 89 T C 1.969 176.897 174.700 0.379 0.000 1.047 89 T CA 2.389 64.756 62.100 0.444 0.000 1.159 89 T CB -0.349 68.772 68.868 0.422 0.000 0.863 89 T HN 0.362 nan 8.240 nan 0.000 0.422 90 V N 2.930 122.984 119.914 0.233 0.000 2.233 90 V HA -0.144 3.974 4.120 -0.004 0.000 0.247 90 V C -0.310 175.872 176.094 0.147 0.000 1.050 90 V CA 1.948 64.357 62.300 0.181 0.000 1.010 90 V CB -1.753 30.130 31.823 0.099 0.000 0.637 90 V HN 0.417 nan 8.190 nan 0.000 0.444 91 P HA -0.133 nan 4.420 nan 0.000 0.218 91 P C 1.908 179.185 177.300 -0.039 0.000 1.149 91 P CA 1.488 64.593 63.100 0.009 0.000 0.817 91 P CB -0.037 31.635 31.700 -0.047 0.000 0.785 92 L N -2.292 118.842 121.223 -0.148 0.000 2.027 92 L HA -0.131 4.207 4.340 -0.004 0.000 0.206 92 L C 2.675 179.389 176.870 -0.259 0.000 1.074 92 L CA 1.337 55.918 54.840 -0.433 0.000 0.745 92 L CB -1.012 40.394 42.059 -1.088 0.000 0.898 92 L HN -0.157 nan 8.230 nan 0.000 0.433 93 F N 0.743 120.737 119.950 0.074 0.000 2.095 93 F HA -0.231 4.293 4.527 -0.004 0.000 0.298 93 F C 2.611 178.607 175.800 0.327 0.000 1.104 93 F CA 1.560 59.757 58.000 0.328 0.000 1.232 93 F CB -0.420 38.730 39.000 0.249 0.000 0.987 93 F HN 0.104 nan 8.300 nan 0.000 0.475 94 E N -0.694 119.767 120.200 0.435 0.000 2.106 94 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 94 E C 2.570 179.275 176.600 0.175 0.000 0.984 94 E CA 0.924 57.526 56.400 0.337 0.000 0.806 94 E CB -0.659 29.178 29.700 0.228 0.000 0.750 94 E HN 0.470 nan 8.360 nan 0.000 0.458 95 G N 0.966 109.820 108.800 0.089 0.000 2.418 95 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.217 95 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.217 95 G C 1.735 176.638 174.900 0.005 0.000 1.158 95 G CA 0.663 45.775 45.100 0.019 0.000 0.771 95 G HN 0.108 nan 8.290 nan 0.000 0.545 96 V N 0.030 119.937 119.914 -0.011 0.000 2.323 96 V HA -0.123 3.995 4.120 -0.004 0.000 0.244 96 V C 2.691 178.813 176.094 0.046 0.000 1.041 96 V CA 2.066 64.333 62.300 -0.055 0.000 1.025 96 V CB -0.256 31.427 31.823 -0.232 0.000 0.656 96 V HN 0.403 nan 8.190 nan 0.000 0.451 97 Q N -1.036 118.834 119.800 0.116 0.000 2.423 97 Q HA 0.053 4.390 4.340 -0.004 0.000 0.231 97 Q C 2.111 178.097 176.000 -0.024 0.000 0.894 97 Q CA 0.333 56.176 55.803 0.066 0.000 0.938 97 Q CB 0.436 29.221 28.738 0.077 0.000 1.079 97 Q HN 0.530 nan 8.270 nan 0.000 0.552 98 K N 0.741 121.148 120.400 0.012 0.000 2.102 98 K HA -0.043 4.275 4.320 -0.004 0.000 0.206 98 K C 2.070 178.680 176.600 0.017 0.000 1.031 98 K CA 1.686 57.966 56.287 -0.012 0.000 0.962 98 K CB 0.141 32.674 32.500 0.054 0.000 0.811 98 K HN 0.147 nan 8.250 nan 0.000 0.453 99 T N -1.471 113.106 114.554 0.039 0.000 3.054 99 T HA 0.036 4.384 4.350 -0.004 0.000 0.259 99 T C 0.456 175.172 174.700 0.027 0.000 1.092 99 T CA 0.233 62.351 62.100 0.030 0.000 1.121 99 T CB -0.003 68.884 68.868 0.032 0.000 0.912 99 T HN 0.385 nan 8.240 nan 0.000 0.489 100 Q N 0.793 120.613 119.800 0.033 0.000 2.481 100 Q HA -0.211 4.127 4.340 -0.004 0.000 0.272 100 Q C 1.060 177.077 176.000 0.029 0.000 1.157 100 Q CA 1.010 56.836 55.803 0.037 0.000 0.935 100 Q CB -2.438 26.327 28.738 0.045 0.000 1.338 100 Q HN 0.910 nan 8.270 nan 0.000 0.494 101 T N -2.824 111.740 114.554 0.017 0.000 3.023 101 T HA 0.139 4.487 4.350 -0.004 0.000 0.266 101 T C 0.871 175.571 174.700 0.000 0.000 1.093 101 T CA 0.268 62.373 62.100 0.008 0.000 1.129 101 T CB 0.129 68.999 68.868 0.003 0.000 0.899 101 T HN 0.333 nan 8.240 nan 0.000 0.491 102 I N 2.022 122.587 120.570 -0.009 0.000 2.308 102 I HA 0.366 4.534 4.170 -0.004 0.000 0.293 102 I C 1.164 177.288 176.117 0.012 0.000 1.078 102 I CA -0.402 60.884 61.300 -0.023 0.000 1.292 102 I CB 0.823 38.778 38.000 -0.075 0.000 1.423 102 I HN 0.071 nan 8.210 nan 0.000 0.493 103 R N 3.060 123.577 120.500 0.028 0.000 2.521 103 R HA 0.175 4.513 4.340 -0.004 0.000 0.289 103 R C 0.011 176.349 176.300 0.064 0.000 0.936 103 R CA -0.004 56.134 56.100 0.064 0.000 1.089 103 R CB 0.876 31.208 30.300 0.054 0.000 1.348 103 R HN 0.724 nan 8.270 nan 0.000 0.536 104 S N -1.922 113.799 115.700 0.035 0.000 2.671 104 S HA 0.553 5.021 4.470 -0.004 0.000 0.277 104 S C 0.657 175.260 174.600 0.004 0.000 1.165 104 S CA -0.378 57.838 58.200 0.027 0.000 0.822 104 S CB 1.645 64.848 63.200 0.005 0.000 1.150 104 S HN -0.021 nan 8.310 nan 0.000 0.479 105 A N 1.237 124.052 122.820 -0.008 0.000 1.978 105 A HA 0.003 4.321 4.320 -0.004 0.000 0.220 105 A C 2.317 179.811 177.584 -0.151 0.000 1.170 105 A CA 2.267 54.260 52.037 -0.073 0.000 0.636 105 A CB -1.440 17.494 19.000 -0.109 0.000 0.810 105 A HN 1.107 nan 8.150 nan 0.000 0.448 106 S N -0.192 115.435 115.700 -0.122 0.000 2.368 106 S HA -0.183 4.285 4.470 -0.004 0.000 0.225 106 S C 1.619 176.148 174.600 -0.118 0.000 1.030 106 S CA 1.647 59.767 58.200 -0.133 0.000 0.999 106 S CB -0.516 62.628 63.200 -0.093 0.000 0.844 106 S HN 0.592 nan 8.310 nan 0.000 0.459 107 D N 1.297 121.650 120.400 -0.078 0.000 2.144 107 D HA -0.052 4.585 4.640 -0.004 0.000 0.199 107 D C 1.889 178.147 176.300 -0.070 0.000 0.984 107 D CA 1.152 55.114 54.000 -0.064 0.000 0.834 107 D CB -0.416 40.361 40.800 -0.039 0.000 0.955 107 D HN 0.488 nan 8.370 nan 0.000 0.465 108 I N 0.656 121.188 120.570 -0.063 0.000 2.179 108 I HA -0.236 3.932 4.170 -0.004 0.000 0.242 108 I C 2.671 178.762 176.117 -0.044 0.000 1.088 108 I CA 0.878 62.172 61.300 -0.011 0.000 1.357 108 I CB -0.244 37.784 38.000 0.047 0.000 1.051 108 I HN -0.097 nan 8.210 nan 0.000 0.409 109 R N 1.034 121.379 120.500 -0.258 0.000 2.091 109 R HA -0.219 4.119 4.340 -0.004 0.000 0.238 109 R C 1.903 177.997 176.300 -0.342 0.000 1.136 109 R CA 2.014 57.758 56.100 -0.593 0.000 0.959 109 R CB -0.243 29.733 30.300 -0.541 0.000 0.856 109 R HN 0.337 nan 8.270 nan 0.000 0.437 110 D N -0.174 120.116 120.400 -0.183 0.000 2.123 110 D HA -0.148 4.490 4.640 -0.004 0.000 0.196 110 D C 1.911 178.166 176.300 -0.074 0.000 0.992 110 D CA 1.268 55.199 54.000 -0.114 0.000 0.833 110 D CB -0.144 40.606 40.800 -0.083 0.000 0.954 110 D HN 0.111 nan 8.370 nan 0.000 0.455 111 V N 0.625 120.510 119.914 -0.048 0.000 2.343 111 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 111 V C 2.190 178.235 176.094 -0.082 0.000 1.051 111 V CA 1.313 63.576 62.300 -0.061 0.000 1.036 111 V CB -0.540 31.235 31.823 -0.080 0.000 0.654 111 V HN 0.070 nan 8.190 nan 0.000 0.451 112 F N -0.677 119.162 119.950 -0.185 0.000 2.146 112 F HA -0.135 4.389 4.527 -0.004 0.000 0.298 112 F C 2.207 177.935 175.800 -0.122 0.000 1.096 112 F CA 1.242 59.155 58.000 -0.145 0.000 1.275 112 F CB -0.453 38.401 39.000 -0.243 0.000 1.008 112 F HN 0.070 nan 8.300 nan 0.000 0.480 113 I N 0.212 120.787 120.570 0.008 0.000 2.142 113 I HA -0.286 3.882 4.170 -0.004 0.000 0.240 113 I C 1.974 178.081 176.117 -0.017 0.000 1.078 113 I CA 1.321 62.611 61.300 -0.017 0.000 1.343 113 I CB -1.548 36.416 38.000 -0.059 0.000 1.046 113 I HN 0.177 nan 8.210 nan 0.000 0.405 114 N N 1.342 120.022 118.700 -0.033 0.000 2.348 114 N HA -0.117 4.621 4.740 -0.004 0.000 0.185 114 N C 1.609 177.099 175.510 -0.033 0.000 1.019 114 N CA 1.350 54.380 53.050 -0.032 0.000 0.880 114 N CB -0.124 38.341 38.487 -0.038 0.000 0.965 114 N HN 0.393 nan 8.380 nan 0.000 0.437 115 A N -0.237 122.555 122.820 -0.046 0.000 2.251 115 A HA 0.423 4.741 4.320 -0.004 0.000 0.209 115 A C 1.524 179.095 177.584 -0.022 0.000 1.187 115 A CA 0.753 52.757 52.037 -0.055 0.000 0.823 115 A CB -0.116 18.808 19.000 -0.127 0.000 0.846 115 A HN 0.306 nan 8.150 nan 0.000 0.486 116 G N -1.037 107.762 108.800 -0.001 0.000 2.159 116 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.227 116 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.227 116 G C -0.000 174.923 174.900 0.038 0.000 0.986 116 G CA 0.067 45.175 45.100 0.014 0.000 0.651 116 G HN 0.418 nan 8.290 nan 0.000 0.523 117 I N 1.783 122.393 120.570 0.067 0.000 2.352 117 I HA 0.559 4.727 4.170 -0.004 0.000 0.290 117 I C 1.125 177.306 176.117 0.106 0.000 1.036 117 I CA 0.069 61.442 61.300 0.121 0.000 1.336 117 I CB 0.954 39.099 38.000 0.241 0.000 1.407 117 I HN 0.314 nan 8.210 nan 0.000 0.497 118 K N 4.377 124.831 120.400 0.090 0.000 2.469 118 K HA 0.205 4.523 4.320 -0.004 0.000 0.274 118 K C 1.288 177.939 176.600 0.086 0.000 0.983 118 K CA 0.425 56.754 56.287 0.069 0.000 0.974 118 K CB -0.246 32.288 32.500 0.057 0.000 0.913 118 K HN 0.915 nan 8.250 nan 0.000 0.493 119 G N 0.242 109.074 108.800 0.054 0.000 2.422 119 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.218 119 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.218 119 G C 1.736 176.681 174.900 0.076 0.000 1.140 119 G CA 1.407 46.537 45.100 0.050 0.000 0.775 119 G HN 1.017 nan 8.290 nan 0.000 0.545 120 E N 0.691 120.925 120.200 0.057 0.000 2.158 120 E HA 0.008 4.356 4.350 -0.004 0.000 0.191 120 E C 2.045 178.682 176.600 0.061 0.000 0.982 120 E CA 1.311 57.740 56.400 0.049 0.000 0.823 120 E CB -0.557 29.162 29.700 0.032 0.000 0.766 120 E HN 0.668 nan 8.360 nan 0.000 0.468 121 E N -1.327 118.919 120.200 0.078 0.000 2.051 121 E HA -0.176 4.172 4.350 -0.004 0.000 0.192 121 E C 2.014 178.670 176.600 0.094 0.000 0.991 121 E CA 1.361 57.809 56.400 0.081 0.000 0.799 121 E CB -0.290 29.468 29.700 0.096 0.000 0.748 121 E HN 0.687 nan 8.360 nan 0.000 0.449 122 Y N 1.457 121.758 120.300 0.002 0.000 2.181 122 Y HA -0.201 4.346 4.550 -0.004 0.000 0.288 122 Y C 1.637 177.530 175.900 -0.010 0.000 1.146 122 Y CA 2.154 60.231 58.100 -0.039 0.000 1.164 122 Y CB -0.011 38.392 38.460 -0.094 0.000 0.982 122 Y HN 0.088 nan 8.280 nan 0.000 0.515 123 D N -0.182 120.273 120.400 0.093 0.000 2.149 123 D HA -0.081 4.557 4.640 -0.004 0.000 0.201 123 D C 2.251 178.561 176.300 0.016 0.000 0.972 123 D CA 1.291 55.313 54.000 0.037 0.000 0.835 123 D CB -0.495 40.334 40.800 0.048 0.000 0.966 123 D HN 0.434 nan 8.370 nan 0.000 0.476 124 A N 0.922 123.746 122.820 0.006 0.000 1.902 124 A HA -0.048 4.270 4.320 -0.004 0.000 0.217 124 A C 2.257 179.816 177.584 -0.042 0.000 1.181 124 A CA 2.140 54.171 52.037 -0.010 0.000 0.623 124 A CB -0.852 18.148 19.000 0.001 0.000 0.818 124 A HN 0.232 nan 8.150 nan 0.000 0.443 125 A N -1.232 121.546 122.820 -0.069 0.000 1.855 125 A HA -0.176 4.142 4.320 -0.004 0.000 0.215 125 A C 2.117 179.603 177.584 -0.164 0.000 1.191 125 A CA 1.363 53.329 52.037 -0.118 0.000 0.613 125 A CB -1.062 17.853 19.000 -0.142 0.000 0.829 125 A HN 0.832 nan 8.150 nan 0.000 0.442 126 W N 1.313 122.356 121.300 -0.429 0.000 2.304 126 W HA -0.201 4.456 4.660 -0.005 0.000 0.315 126 W C 0.914 177.277 176.519 -0.261 0.000 1.233 126 W CA 2.145 59.237 57.345 -0.422 0.000 1.261 126 W CB -0.308 28.854 29.460 -0.496 0.000 1.150 126 W HN 0.399 nan 8.180 nan 0.000 0.494 127 N N 0.751 119.429 118.700 -0.037 0.000 2.336 127 N HA -0.058 4.680 4.740 -0.004 0.000 0.189 127 N C 0.456 175.825 175.510 -0.236 0.000 1.113 127 N CA 0.703 53.682 53.050 -0.117 0.000 0.858 127 N CB 0.168 38.645 38.487 -0.017 0.000 0.970 127 N HN -0.025 nan 8.380 nan 0.000 0.471 128 S N -0.492 115.081 115.700 -0.211 0.000 2.592 128 S HA 0.227 4.695 4.470 -0.004 0.000 0.271 128 S C 1.173 175.642 174.600 -0.218 0.000 1.326 128 S CA -0.621 57.466 58.200 -0.187 0.000 1.024 128 S CB 0.483 63.631 63.200 -0.086 0.000 0.921 128 S HN 0.059 nan 8.310 nan 0.000 0.527 129 F N 1.223 121.130 119.950 -0.071 0.000 2.161 129 F HA -0.094 4.431 4.527 -0.004 0.000 0.300 129 F C 2.538 178.293 175.800 -0.076 0.000 1.089 129 F CA 1.096 59.055 58.000 -0.069 0.000 1.282 129 F CB -0.471 38.500 39.000 -0.048 0.000 1.010 129 F HN 0.432 nan 8.300 nan 0.000 0.485 130 V N -0.629 119.348 119.914 0.105 0.000 2.332 130 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 130 V C 2.189 178.264 176.094 -0.033 0.000 1.055 130 V CA 1.610 63.927 62.300 0.028 0.000 1.038 130 V CB -0.544 31.285 31.823 0.010 0.000 0.651 130 V HN 0.170 nan 8.190 nan 0.000 0.450 131 V N -0.750 119.110 119.914 -0.090 0.000 2.453 131 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 131 V C 2.424 178.416 176.094 -0.170 0.000 1.048 131 V CA 1.724 63.926 62.300 -0.163 0.000 1.049 131 V CB -0.573 31.090 31.823 -0.265 0.000 0.672 131 V HN 0.521 nan 8.190 nan 0.000 0.457 132 K N -0.071 120.240 120.400 -0.148 0.000 2.063 132 K HA -0.215 4.103 4.320 -0.004 0.000 0.208 132 K C 2.496 179.063 176.600 -0.055 0.000 1.048 132 K CA 1.825 58.046 56.287 -0.110 0.000 0.928 132 K CB -0.408 32.058 32.500 -0.057 0.000 0.713 132 K HN 0.431 nan 8.250 nan 0.000 0.442 133 S N 1.026 116.717 115.700 -0.015 0.000 2.368 133 S HA -0.079 4.389 4.470 -0.004 0.000 0.225 133 S C 1.950 176.520 174.600 -0.049 0.000 1.030 133 S CA 0.863 59.055 58.200 -0.014 0.000 0.999 133 S CB -0.118 63.086 63.200 0.007 0.000 0.844 133 S HN 0.209 nan 8.310 nan 0.000 0.459 134 L N 0.836 122.019 121.223 -0.066 0.000 2.093 134 L HA -0.028 4.310 4.340 -0.004 0.000 0.208 134 L C 2.485 179.282 176.870 -0.122 0.000 1.085 134 L CA 0.741 55.528 54.840 -0.088 0.000 0.755 134 L CB -0.440 41.575 42.059 -0.072 0.000 0.904 134 L HN 0.224 nan 8.230 nan 0.000 0.435 135 V N 0.091 119.937 119.914 -0.113 0.000 2.255 135 V HA -0.336 3.782 4.120 -0.004 0.000 0.247 135 V C 2.744 178.782 176.094 -0.093 0.000 1.051 135 V CA 1.975 64.213 62.300 -0.103 0.000 1.018 135 V CB -0.859 30.888 31.823 -0.127 0.000 0.641 135 V HN 0.504 nan 8.190 nan 0.000 0.445 136 A N -1.021 121.752 122.820 -0.079 0.000 1.908 136 A HA -0.329 3.989 4.320 -0.004 0.000 0.218 136 A C 2.246 179.786 177.584 -0.073 0.000 1.181 136 A CA 2.232 54.234 52.037 -0.058 0.000 0.627 136 A CB -0.620 18.358 19.000 -0.037 0.000 0.818 136 A HN 0.627 nan 8.150 nan 0.000 0.445 137 Q N -0.602 119.134 119.800 -0.106 0.000 2.077 137 Q HA -0.294 4.044 4.340 -0.004 0.000 0.206 137 Q C 2.249 178.076 176.000 -0.288 0.000 0.989 137 Q CA 2.124 57.839 55.803 -0.147 0.000 0.853 137 Q CB -0.194 28.455 28.738 -0.148 0.000 0.907 137 Q HN 0.811 nan 8.270 nan 0.000 0.418 138 Q N -0.125 119.412 119.800 -0.439 0.000 2.084 138 Q HA -0.192 4.145 4.340 -0.004 0.000 0.202 138 Q C 1.920 177.898 176.000 -0.036 0.000 0.978 138 Q CA 1.639 57.168 55.803 -0.457 0.000 0.844 138 Q CB 0.024 28.604 28.738 -0.263 0.000 0.898 138 Q HN 0.487 nan 8.270 nan 0.000 0.426 139 E N 0.783 120.960 120.200 -0.037 0.000 2.072 139 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 139 E C 1.901 178.513 176.600 0.021 0.000 0.985 139 E CA 0.720 57.124 56.400 0.006 0.000 0.801 139 E CB 0.005 29.700 29.700 -0.009 0.000 0.750 139 E HN 0.168 nan 8.360 nan 0.000 0.452 140 K N 0.845 121.253 120.400 0.012 0.000 2.026 140 K HA -0.163 4.155 4.320 -0.004 0.000 0.208 140 K C 2.178 178.821 176.600 0.073 0.000 1.048 140 K CA 1.199 57.503 56.287 0.028 0.000 0.929 140 K CB -0.116 32.396 32.500 0.020 0.000 0.713 140 K HN 0.085 nan 8.250 nan 0.000 0.439 141 A N 1.093 124.009 122.820 0.161 0.000 1.883 141 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 141 A C 2.334 180.076 177.584 0.263 0.000 1.186 141 A CA 2.026 54.257 52.037 0.323 0.000 0.624 141 A CB -0.889 18.490 19.000 0.632 0.000 0.822 141 A HN 0.489 nan 8.150 nan 0.000 0.444 142 A N -0.182 122.723 122.820 0.142 0.000 1.883 142 A HA 0.107 4.425 4.320 -0.004 0.000 0.217 142 A C 2.520 179.993 177.584 -0.186 0.000 1.186 142 A CA 2.338 54.181 52.037 -0.323 0.000 0.624 142 A CB -1.064 17.787 19.000 -0.248 0.000 0.822 142 A HN 1.120 nan 8.150 nan 0.000 0.444 143 A N -0.219 122.562 122.820 -0.066 0.000 1.930 143 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 143 A C 1.746 179.295 177.584 -0.059 0.000 1.175 143 A CA 1.830 53.837 52.037 -0.051 0.000 0.627 143 A CB -0.564 18.423 19.000 -0.020 0.000 0.815 143 A HN 0.450 nan 8.150 nan 0.000 0.443 144 D N -0.337 120.037 120.400 -0.043 0.000 2.178 144 D HA -0.109 4.529 4.640 -0.004 0.000 0.201 144 D C 1.877 178.117 176.300 -0.100 0.000 0.980 144 D CA 1.819 55.791 54.000 -0.047 0.000 0.842 144 D CB -0.204 40.590 40.800 -0.011 0.000 0.948 144 D HN 0.485 nan 8.370 nan 0.000 0.472 145 V N -2.302 117.501 119.914 -0.186 0.000 3.596 145 V HA 0.150 4.267 4.120 -0.004 0.000 0.289 145 V C 0.154 176.141 176.094 -0.178 0.000 1.336 145 V CA -0.178 61.941 62.300 -0.301 0.000 1.137 145 V CB -0.694 30.637 31.823 -0.820 0.000 0.966 145 V HN 0.103 nan 8.190 nan 0.000 0.428 146 Q N -0.377 119.349 119.800 -0.123 0.000 2.463 146 Q HA -0.210 4.128 4.340 -0.004 0.000 0.299 146 Q C -0.105 175.857 176.000 -0.063 0.000 1.353 146 Q CA 0.667 56.428 55.803 -0.071 0.000 0.828 146 Q CB -1.709 27.009 28.738 -0.033 0.000 1.157 146 Q HN 0.659 nan 8.270 nan 0.000 0.436 147 L N 0.751 121.905 121.223 -0.116 0.000 2.477 147 L HA 0.002 4.340 4.340 -0.004 0.000 0.272 147 L C 1.154 177.979 176.870 -0.075 0.000 1.157 147 L CA 0.974 55.768 54.840 -0.078 0.000 0.889 147 L CB 0.417 42.327 42.059 -0.249 0.000 1.158 147 L HN 0.181 nan 8.230 nan 0.000 0.473 148 R N 3.498 123.949 120.500 -0.082 0.000 2.446 148 R HA 0.410 4.748 4.340 -0.004 0.000 0.254 148 R C 0.115 176.222 176.300 -0.322 0.000 0.918 148 R CA 0.363 56.323 56.100 -0.234 0.000 1.069 148 R CB 1.099 31.319 30.300 -0.134 0.000 1.194 148 R HN 0.784 nan 8.270 nan 0.000 0.534 149 G N 0.376 109.124 108.800 -0.087 0.000 2.673 149 G HA2 0.439 4.397 3.960 -0.004 0.000 0.292 149 G HA3 0.439 4.397 3.960 -0.004 0.000 0.292 149 G C -1.275 173.778 174.900 0.255 0.000 1.450 149 G CA -0.419 44.715 45.100 0.057 0.000 0.837 149 G HN -0.039 nan 8.290 nan 0.000 0.505 150 V N -1.661 118.415 119.914 0.271 0.000 3.040 150 V HA 0.920 5.038 4.120 -0.004 0.000 0.312 150 V C -2.431 173.639 176.094 -0.040 0.000 1.115 150 V CA -2.332 60.049 62.300 0.134 0.000 0.998 150 V CB 1.931 33.823 31.823 0.116 0.000 1.042 150 V HN 0.734 nan 8.190 nan 0.000 0.433 151 P HA 0.644 nan 4.420 nan 0.000 0.274 151 P C -0.631 176.601 177.300 -0.114 0.000 1.237 151 P CA -0.028 62.900 63.100 -0.286 0.000 0.793 151 P CB 1.427 32.611 31.700 -0.860 0.000 0.977 152 A N 1.828 124.701 122.820 0.088 0.000 2.549 152 A HA 0.746 5.064 4.320 -0.004 0.000 0.297 152 A C -1.207 176.468 177.584 0.151 0.000 1.061 152 A CA -0.668 51.433 52.037 0.107 0.000 0.690 152 A CB 1.706 20.839 19.000 0.221 0.000 1.287 152 A HN 0.591 nan 8.150 nan 0.000 0.402 153 M N 1.648 121.199 119.600 -0.082 0.000 2.326 153 M HA 0.730 5.208 4.480 -0.004 0.000 0.292 153 M C -2.227 173.889 176.300 -0.306 0.000 1.081 153 M CA -0.361 54.931 55.300 -0.014 0.000 0.919 153 M CB 1.450 34.156 32.600 0.177 0.000 1.634 153 M HN 0.642 nan 8.290 nan 0.000 0.451 154 F N 3.200 123.242 119.950 0.153 0.000 2.532 154 F HA 0.688 5.212 4.527 -0.005 0.000 0.321 154 F C -0.537 175.313 175.800 0.084 0.000 1.089 154 F CA -0.859 57.224 58.000 0.138 0.000 0.926 154 F CB 2.011 41.114 39.000 0.171 0.000 1.168 154 F HN 0.142 nan 8.300 nan 0.000 0.459 155 V N 3.251 123.318 119.914 0.255 0.000 2.409 155 V HA 0.299 4.417 4.120 -0.004 0.000 0.291 155 V C -0.107 176.079 176.094 0.153 0.000 1.020 155 V CA -1.088 61.314 62.300 0.171 0.000 0.848 155 V CB 1.291 33.191 31.823 0.128 0.000 0.990 155 V HN 0.880 nan 8.190 nan 0.000 0.430 156 N N 3.687 122.439 118.700 0.086 0.000 2.708 156 N HA -0.223 4.515 4.740 -0.004 0.000 0.251 156 N C 1.260 176.765 175.510 -0.008 0.000 1.123 156 N CA 1.508 54.577 53.050 0.031 0.000 0.739 156 N CB -1.094 37.411 38.487 0.030 0.000 1.113 156 N HN 1.554 nan 8.380 nan 0.000 0.561 157 G N -0.827 107.993 108.800 0.033 0.000 2.166 157 G HA2 -0.402 3.555 3.960 -0.004 0.000 0.260 157 G HA3 -0.402 3.555 3.960 -0.004 0.000 0.260 157 G C 0.924 175.792 174.900 -0.053 0.000 0.986 157 G CA 1.364 46.467 45.100 0.005 0.000 0.683 157 G HN 0.581 nan 8.290 nan 0.000 0.527 158 K N -1.836 118.471 120.400 -0.155 0.000 2.403 158 K HA 0.302 4.620 4.320 -0.004 0.000 0.199 158 K C 0.008 176.313 176.600 -0.491 0.000 1.199 158 K CA 0.404 56.409 56.287 -0.469 0.000 0.924 158 K CB 0.676 32.623 32.500 -0.921 0.000 1.137 158 K HN 0.371 nan 8.250 nan 0.000 0.510 159 Y N 1.081 121.478 120.300 0.162 0.000 2.446 159 Y HA 0.389 4.937 4.550 -0.004 0.000 0.345 159 Y C -0.496 175.514 175.900 0.184 0.000 0.984 159 Y CA -1.166 57.041 58.100 0.178 0.000 1.058 159 Y CB 1.633 40.117 38.460 0.041 0.000 1.220 159 Y HN -0.145 nan 8.280 nan 0.000 0.455 160 Q N 3.048 123.025 119.800 0.295 0.000 2.316 160 Q HA 0.428 4.766 4.340 -0.004 0.000 0.264 160 Q C -1.229 174.782 176.000 0.018 0.000 0.987 160 Q CA -0.833 54.956 55.803 -0.023 0.000 0.852 160 Q CB 1.133 29.843 28.738 -0.047 0.000 1.287 160 Q HN 0.648 nan 8.270 nan 0.000 0.448 161 L N 3.466 124.624 121.223 -0.109 0.000 2.485 161 L HA 0.062 4.400 4.340 -0.004 0.000 0.275 161 L C 0.069 176.934 176.870 -0.008 0.000 1.207 161 L CA 0.619 55.399 54.840 -0.100 0.000 0.855 161 L CB 0.201 42.091 42.059 -0.282 0.000 1.114 161 L HN 0.746 nan 8.230 nan 0.000 0.485 162 N N 4.925 123.646 118.700 0.036 0.000 2.898 162 N HA 0.272 5.010 4.740 -0.004 0.000 0.245 162 N C -1.671 173.936 175.510 0.162 0.000 1.185 162 N CA -1.625 51.483 53.050 0.095 0.000 0.879 162 N CB 0.975 39.505 38.487 0.072 0.000 1.157 162 N HN 0.222 nan 8.380 nan 0.000 0.503 163 P HA -0.165 nan 4.420 nan 0.000 0.221 163 P C 0.841 178.396 177.300 0.425 0.000 1.145 163 P CA 0.973 64.383 63.100 0.518 0.000 0.795 163 P CB 0.494 32.700 31.700 0.843 0.000 0.775 164 Q N -0.301 119.661 119.800 0.270 0.000 2.226 164 Q HA -0.041 4.297 4.340 -0.004 0.000 0.204 164 Q C 2.115 178.206 176.000 0.151 0.000 0.975 164 Q CA 1.631 57.545 55.803 0.185 0.000 0.866 164 Q CB -1.097 27.717 28.738 0.126 0.000 0.915 164 Q HN 0.323 nan 8.270 nan 0.000 0.440 165 G N -0.740 108.146 108.800 0.144 0.000 3.314 165 G HA2 0.261 4.219 3.960 -0.004 0.000 0.238 165 G HA3 0.261 4.219 3.960 -0.004 0.000 0.238 165 G C 0.344 175.311 174.900 0.112 0.000 1.184 165 G CA -0.181 44.977 45.100 0.097 0.000 0.806 165 G HN 0.110 nan 8.290 nan 0.000 0.536 166 M N 0.139 119.858 119.600 0.198 0.000 2.762 166 M HA 0.366 4.844 4.480 -0.004 0.000 0.306 166 M C -1.040 175.413 176.300 0.256 0.000 1.223 166 M CA -0.929 54.503 55.300 0.220 0.000 0.896 166 M CB 1.722 34.482 32.600 0.266 0.000 1.684 166 M HN -0.190 nan 8.290 nan 0.000 0.491 167 D N 1.281 121.815 120.400 0.224 0.000 2.277 167 D HA 0.195 4.832 4.640 -0.004 0.000 0.249 167 D C 0.601 177.039 176.300 0.229 0.000 1.134 167 D CA 0.236 54.337 54.000 0.170 0.000 0.863 167 D CB 1.288 42.147 40.800 0.099 0.000 1.143 167 D HN 0.718 nan 8.370 nan 0.000 0.458 168 T N -2.224 112.392 114.554 0.104 0.000 3.084 168 T HA 0.073 4.421 4.350 -0.004 0.000 0.270 168 T C 1.480 176.173 174.700 -0.011 0.000 1.008 168 T CA -0.314 61.781 62.100 -0.007 0.000 0.900 168 T CB 0.203 68.988 68.868 -0.138 0.000 1.084 168 T HN 0.063 nan 8.240 nan 0.000 0.538 169 S N 2.265 117.979 115.700 0.023 0.000 2.399 169 S HA 0.031 4.499 4.470 -0.004 0.000 0.231 169 S C 0.889 175.499 174.600 0.017 0.000 1.022 169 S CA 0.599 58.806 58.200 0.012 0.000 0.983 169 S CB -0.242 62.968 63.200 0.017 0.000 0.803 169 S HN 0.686 nan 8.310 nan 0.000 0.480 170 N N -0.008 118.717 118.700 0.041 0.000 2.399 170 N HA 0.289 5.027 4.740 -0.004 0.000 0.284 170 N C 0.392 175.949 175.510 0.080 0.000 1.025 170 N CA -0.172 52.906 53.050 0.046 0.000 0.885 170 N CB 1.143 39.656 38.487 0.043 0.000 1.339 170 N HN 0.079 nan 8.380 nan 0.000 0.487 171 M N 1.275 120.912 119.600 0.062 0.000 2.213 171 M HA -0.127 4.351 4.480 -0.004 0.000 0.263 171 M C 0.599 176.973 176.300 0.125 0.000 1.062 171 M CA 1.355 56.710 55.300 0.093 0.000 1.105 171 M CB -0.008 32.620 32.600 0.045 0.000 1.385 171 M HN 0.482 nan 8.290 nan 0.000 0.417 172 D N 0.057 120.503 120.400 0.077 0.000 2.117 172 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 172 D C 2.114 178.449 176.300 0.058 0.000 0.982 172 D CA 1.235 55.268 54.000 0.055 0.000 0.828 172 D CB -0.300 40.519 40.800 0.032 0.000 0.967 172 D HN 0.177 nan 8.370 nan 0.000 0.464 173 V N 1.294 121.251 119.914 0.072 0.000 2.287 173 V HA -0.250 3.868 4.120 -0.004 0.000 0.248 173 V C 2.220 178.372 176.094 0.097 0.000 1.053 173 V CA 1.383 63.724 62.300 0.068 0.000 1.027 173 V CB -0.630 31.233 31.823 0.068 0.000 0.646 173 V HN 0.070 nan 8.190 nan 0.000 0.447 174 F N 0.853 120.808 119.950 0.009 0.000 2.069 174 F HA -0.208 4.317 4.527 -0.004 0.000 0.298 174 F C 2.284 178.098 175.800 0.023 0.000 1.113 174 F CA 2.050 60.063 58.000 0.021 0.000 1.214 174 F CB -0.575 38.428 39.000 0.005 0.000 0.978 174 F HN -0.045 nan 8.300 nan 0.000 0.474 175 V N 0.551 120.433 119.914 -0.054 0.000 2.332 175 V HA -0.321 3.797 4.120 -0.004 0.000 0.248 175 V C 2.443 178.451 176.094 -0.144 0.000 1.055 175 V CA 2.115 64.304 62.300 -0.184 0.000 1.038 175 V CB -0.747 31.043 31.823 -0.054 0.000 0.651 175 V HN 0.403 nan 8.190 nan 0.000 0.450 176 Q N -0.579 119.180 119.800 -0.069 0.000 2.172 176 Q HA -0.147 4.190 4.340 -0.004 0.000 0.200 176 Q C 2.230 178.208 176.000 -0.036 0.000 0.964 176 Q CA 1.263 57.044 55.803 -0.037 0.000 0.855 176 Q CB -0.339 28.391 28.738 -0.013 0.000 0.918 176 Q HN 0.699 nan 8.270 nan 0.000 0.444 177 Q N -0.708 119.052 119.800 -0.066 0.000 2.124 177 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 177 Q C 1.760 177.721 176.000 -0.065 0.000 0.977 177 Q CA 1.221 56.990 55.803 -0.058 0.000 0.850 177 Q CB -0.147 28.552 28.738 -0.064 0.000 0.901 177 Q HN 0.340 nan 8.270 nan 0.000 0.429 178 Y N 0.663 120.769 120.300 -0.324 0.000 2.133 178 Y HA -0.234 4.314 4.550 -0.004 0.000 0.287 178 Y C 2.257 178.060 175.900 -0.160 0.000 1.134 178 Y CA 1.482 59.395 58.100 -0.313 0.000 1.133 178 Y CB -0.451 37.663 38.460 -0.577 0.000 0.987 178 Y HN 0.090 nan 8.280 nan 0.000 0.502 179 A N -0.043 122.841 122.820 0.106 0.000 1.908 179 A HA -0.215 4.103 4.320 -0.004 0.000 0.218 179 A C 1.924 179.520 177.584 0.021 0.000 1.181 179 A CA 2.115 54.194 52.037 0.069 0.000 0.627 179 A CB -0.852 18.164 19.000 0.027 0.000 0.818 179 A HN 0.534 nan 8.150 nan 0.000 0.445 180 D N -0.697 119.718 120.400 0.025 0.000 2.144 180 D HA -0.076 4.562 4.640 -0.004 0.000 0.200 180 D C 2.022 178.348 176.300 0.044 0.000 0.978 180 D CA 1.725 55.759 54.000 0.056 0.000 0.833 180 D CB -0.576 40.287 40.800 0.105 0.000 0.961 180 D HN 0.417 nan 8.370 nan 0.000 0.470 181 T N 0.482 115.049 114.554 0.022 0.000 2.708 181 T HA -0.094 4.254 4.350 -0.004 0.000 0.266 181 T C 2.273 176.871 174.700 -0.170 0.000 1.037 181 T CA 0.782 62.838 62.100 -0.074 0.000 1.146 181 T CB -0.349 68.489 68.868 -0.050 0.000 0.865 181 T HN -0.024 nan 8.240 nan 0.000 0.435 182 V N 1.771 121.596 119.914 -0.148 0.000 2.332 182 V HA -0.172 3.945 4.120 -0.004 0.000 0.248 182 V C 2.621 178.646 176.094 -0.114 0.000 1.055 182 V CA 1.505 63.731 62.300 -0.124 0.000 1.038 182 V CB -0.527 31.265 31.823 -0.050 0.000 0.651 182 V HN 0.392 nan 8.190 nan 0.000 0.450 183 K N -0.603 119.749 120.400 -0.080 0.000 2.057 183 K HA -0.222 4.096 4.320 -0.004 0.000 0.206 183 K C 2.267 178.795 176.600 -0.119 0.000 1.050 183 K CA 1.960 58.203 56.287 -0.072 0.000 0.935 183 K CB -0.345 32.139 32.500 -0.028 0.000 0.715 183 K HN 0.592 nan 8.250 nan 0.000 0.439 184 Y N 1.586 121.698 120.300 -0.313 0.000 2.181 184 Y HA -0.174 4.374 4.550 -0.004 0.000 0.288 184 Y C 1.906 177.530 175.900 -0.461 0.000 1.146 184 Y CA 1.479 59.310 58.100 -0.449 0.000 1.164 184 Y CB -0.292 37.641 38.460 -0.878 0.000 0.982 184 Y HN -0.026 nan 8.280 nan 0.000 0.515 185 L N -0.879 119.995 121.223 -0.581 0.000 2.093 185 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 185 L C 2.512 179.151 176.870 -0.385 0.000 1.085 185 L CA 1.358 55.793 54.840 -0.675 0.000 0.755 185 L CB -0.670 41.062 42.059 -0.545 0.000 0.904 185 L HN 0.118 nan 8.230 nan 0.000 0.435 186 S N -1.047 114.508 115.700 -0.243 0.000 2.402 186 S HA -0.060 4.408 4.470 -0.004 0.000 0.229 186 S C 0.890 175.397 174.600 -0.154 0.000 1.021 186 S CA 0.824 58.941 58.200 -0.139 0.000 0.974 186 S CB -0.074 63.072 63.200 -0.090 0.000 0.800 186 S HN 0.403 nan 8.310 nan 0.000 0.484 187 E N 0.000 120.073 120.200 -0.212 0.000 2.725 187 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 187 E CA 0.000 56.293 56.400 -0.179 0.000 0.976 187 E CB 0.000 29.614 29.700 -0.144 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440