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 1ypz_1_E DATA FIRST_RESID 1 DATA SEQUENCE GDQVEQSPSA LSLHEGTDSA LRcNFTTTMR SVQWFRQNSR GSLISLFYLA DATA SEQUENCE SGTKENGRLK SAFDSKERRY STLHIRDAQL EDSGTYFcAA DTWHISEGYE DATA SEQUENCE LGTDKLVFGQ GTQVTVEPKS QPPAKPSVFI MKNGTNVAcL VKDFYPKEVT DATA SEQUENCE ISLRSSKKIV EFDPAIVISP SGKYSAVKLG QYGDSNSVTc SVQHNSETVH DATA SEQUENCE STDFEAA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.937 174.900 0.062 0.000 0.946 1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 2 D N -0.276 120.159 120.400 0.059 0.000 2.462 2 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 2 D C 1.189 177.528 176.300 0.066 0.000 1.173 2 D CA 0.143 54.176 54.000 0.057 0.000 0.831 2 D CB 0.180 41.008 40.800 0.046 0.000 1.001 2 D HN 0.419 nan 8.370 nan 0.000 0.499 3 Q N 0.061 119.910 119.800 0.081 0.000 2.106 3 Q HA 0.334 4.674 4.340 -0.000 0.000 0.273 3 Q C -1.115 174.975 176.000 0.150 0.000 0.853 3 Q CA -0.536 55.329 55.803 0.103 0.000 1.118 3 Q CB 1.053 29.849 28.738 0.096 0.000 1.240 3 Q HN 0.059 nan 8.270 nan 0.000 0.445 4 V N 0.575 120.567 119.914 0.130 0.000 2.697 4 V HA 0.356 4.476 4.120 -0.000 0.000 0.300 4 V C -1.026 175.106 176.094 0.065 0.000 1.115 4 V CA -0.611 61.772 62.300 0.138 0.000 0.912 4 V CB 1.946 33.898 31.823 0.215 0.000 1.024 4 V HN 0.304 nan 8.190 nan 0.000 0.431 5 E N 2.718 122.913 120.200 -0.008 0.000 2.165 5 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 5 E C -0.874 175.710 176.600 -0.026 0.000 0.889 5 E CA -0.679 55.723 56.400 0.003 0.000 0.756 5 E CB 2.682 32.387 29.700 0.009 0.000 1.131 5 E HN 0.687 nan 8.360 nan 0.000 0.411 6 Q N 2.285 122.103 119.800 0.029 0.000 2.279 6 Q HA 0.089 4.429 4.340 -0.000 0.000 0.256 6 Q C 0.820 176.848 176.000 0.047 0.000 0.937 6 Q CA -0.068 55.765 55.803 0.050 0.000 0.933 6 Q CB 1.024 29.829 28.738 0.110 0.000 1.189 6 Q HN 0.670 nan 8.270 nan 0.000 0.417 7 S N 4.198 119.925 115.700 0.046 0.000 2.383 7 S HA 0.064 4.534 4.470 -0.000 0.000 0.208 7 S C -1.543 173.076 174.600 0.031 0.000 1.312 7 S CA -0.093 58.130 58.200 0.038 0.000 2.096 7 S CB -1.197 62.026 63.200 0.039 0.000 0.747 7 S HN 0.619 nan 8.310 nan 0.000 0.362 8 P HA 0.134 nan 4.420 nan 0.000 0.260 8 P C 0.367 177.672 177.300 0.009 0.000 1.185 8 P CA 0.442 63.542 63.100 0.000 0.000 0.763 8 P CB 0.696 32.379 31.700 -0.029 0.000 0.776 9 S N 2.586 118.292 115.700 0.011 0.000 2.453 9 S HA 0.189 4.659 4.470 -0.000 0.000 0.231 9 S C 0.579 175.182 174.600 0.004 0.000 1.005 9 S CA 0.834 59.043 58.200 0.016 0.000 0.949 9 S CB -0.129 63.083 63.200 0.021 0.000 0.774 9 S HN 0.592 nan 8.310 nan 0.000 0.510 10 A N -0.103 122.713 122.820 -0.006 0.000 2.608 10 A HA 0.727 5.047 4.320 -0.000 0.000 0.292 10 A C -1.823 175.743 177.584 -0.030 0.000 1.066 10 A CA -0.656 51.372 52.037 -0.014 0.000 0.676 10 A CB 1.187 20.183 19.000 -0.007 0.000 1.277 10 A HN 0.632 nan 8.150 nan 0.000 0.413 11 L N 0.694 121.894 121.223 -0.040 0.000 2.612 11 L HA 0.791 5.131 4.340 -0.000 0.000 0.256 11 L C -0.617 176.215 176.870 -0.064 0.000 0.949 11 L CA 0.570 55.373 54.840 -0.062 0.000 0.867 11 L CB 2.232 44.236 42.059 -0.090 0.000 1.417 11 L HN 1.608 nan 8.230 nan 0.000 0.414 12 S N 3.674 119.326 115.700 -0.080 0.000 2.546 12 S HA 0.985 5.455 4.470 -0.000 0.000 0.274 12 S C -1.353 173.161 174.600 -0.143 0.000 1.121 12 S CA -0.739 57.406 58.200 -0.091 0.000 0.887 12 S CB 1.657 64.809 63.200 -0.079 0.000 1.094 12 S HN 0.799 nan 8.310 nan 0.000 0.474 13 L N 1.092 122.223 121.223 -0.154 0.000 2.518 13 L HA 0.632 4.972 4.340 -0.000 0.000 0.257 13 L C -0.637 176.129 176.870 -0.173 0.000 0.980 13 L CA -1.254 53.468 54.840 -0.197 0.000 0.837 13 L CB 1.413 43.405 42.059 -0.111 0.000 1.410 13 L HN 0.679 nan 8.230 nan 0.000 0.410 14 H N 0.081 119.159 119.070 0.012 0.000 2.509 14 H HA 0.354 4.910 4.556 -0.000 0.000 0.359 14 H C -0.501 174.834 175.328 0.012 0.000 1.253 14 H CA -0.574 55.490 56.048 0.027 0.000 1.373 14 H CB 1.068 30.849 29.762 0.032 0.000 1.555 14 H HN 0.573 nan 8.280 nan 0.000 0.586 15 E N -0.442 119.849 120.200 0.152 0.000 2.455 15 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 15 E C 1.355 177.996 176.600 0.068 0.000 1.245 15 E CA 0.992 57.438 56.400 0.076 0.000 1.013 15 E CB -0.043 29.688 29.700 0.052 0.000 0.978 15 E HN 0.843 nan 8.360 nan 0.000 0.479 16 G N 0.067 108.889 108.800 0.037 0.000 2.413 16 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.259 16 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.259 16 G C 0.679 175.594 174.900 0.025 0.000 1.003 16 G CA 1.156 46.272 45.100 0.028 0.000 0.629 16 G HN 0.526 nan 8.290 nan 0.000 0.548 17 T N 1.480 116.055 114.554 0.036 0.000 2.734 17 T HA 0.463 4.813 4.350 -0.000 0.000 0.314 17 T C 0.015 174.701 174.700 -0.023 0.000 1.057 17 T CA 0.550 62.658 62.100 0.013 0.000 1.047 17 T CB 0.959 69.828 68.868 0.001 0.000 0.991 17 T HN 0.331 nan 8.240 nan 0.000 0.540 18 D N -0.255 120.116 120.400 -0.048 0.000 2.547 18 D HA 0.701 5.341 4.640 -0.000 0.000 0.231 18 D C -0.640 175.582 176.300 -0.130 0.000 1.099 18 D CA -0.397 53.554 54.000 -0.082 0.000 0.901 18 D CB 2.404 43.161 40.800 -0.072 0.000 1.478 18 D HN 0.442 nan 8.370 nan 0.000 0.471 19 S N -0.760 114.827 115.700 -0.189 0.000 2.656 19 S HA 0.779 5.249 4.470 -0.000 0.000 0.265 19 S C -1.655 172.735 174.600 -0.351 0.000 1.132 19 S CA -0.711 57.346 58.200 -0.238 0.000 0.819 19 S CB 1.823 64.909 63.200 -0.191 0.000 1.119 19 S HN 0.644 nan 8.310 nan 0.000 0.476 20 A N 0.854 123.485 122.820 -0.315 0.000 2.539 20 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 20 A C -2.061 175.426 177.584 -0.160 0.000 1.073 20 A CA -0.572 51.304 52.037 -0.269 0.000 0.700 20 A CB 1.051 19.836 19.000 -0.357 0.000 1.296 20 A HN 0.610 nan 8.150 nan 0.000 0.405 21 L N 1.821 122.960 121.223 -0.141 0.000 2.343 21 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 21 L C 0.024 176.922 176.870 0.045 0.000 0.996 21 L CA -0.525 54.262 54.840 -0.089 0.000 0.831 21 L CB 1.795 43.736 42.059 -0.198 0.000 1.232 21 L HN 0.819 nan 8.230 nan 0.000 0.413 22 R N 1.811 122.342 120.500 0.051 0.000 2.532 22 R HA 0.719 5.059 4.340 -0.000 0.000 0.272 22 R C -0.712 175.572 176.300 -0.025 0.000 1.032 22 R CA -0.577 55.499 56.100 -0.040 0.000 1.089 22 R CB 1.893 32.194 30.300 0.002 0.000 1.098 22 R HN 0.621 nan 8.270 nan 0.000 0.526 23 c N 2.724 121.156 118.600 -0.280 0.000 2.924 23 c HA 0.411 4.981 4.570 -0.000 0.000 0.400 23 c C -1.976 171.702 174.090 -0.688 0.000 1.032 23 c CA -0.823 55.291 56.329 -0.358 0.000 1.236 23 c CB 0.478 42.764 42.510 -0.374 0.000 1.660 23 c HN 1.056 nan 8.230 nan 0.000 0.510 24 N N 3.439 121.792 118.700 -0.579 0.000 2.225 24 N HA 0.779 5.519 4.740 -0.000 0.000 0.298 24 N C -1.286 173.850 175.510 -0.624 0.000 1.076 24 N CA -0.786 51.916 53.050 -0.580 0.000 0.792 24 N CB 0.988 39.480 38.487 0.007 0.000 1.498 24 N HN 0.423 nan 8.380 nan 0.000 0.474 25 F N -0.932 119.071 119.950 0.087 0.000 2.470 25 F HA 0.465 4.992 4.527 -0.000 0.000 0.329 25 F C 1.395 177.228 175.800 0.055 0.000 1.072 25 F CA -1.100 56.931 58.000 0.050 0.000 0.989 25 F CB 1.467 40.482 39.000 0.025 0.000 1.193 25 F HN 0.350 nan 8.300 nan 0.000 0.481 26 T N 0.691 115.373 114.554 0.212 0.000 3.380 26 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 26 T C -0.263 174.509 174.700 0.119 0.000 1.082 26 T CA 0.574 62.752 62.100 0.130 0.000 0.968 26 T CB -0.744 68.181 68.868 0.095 0.000 1.027 26 T HN 0.677 nan 8.240 nan 0.000 0.575 27 T N 0.758 115.405 114.554 0.155 0.000 3.003 27 T HA 0.140 4.490 4.350 -0.000 0.000 0.354 27 T C -0.523 174.235 174.700 0.097 0.000 1.651 27 T CA -0.934 61.223 62.100 0.095 0.000 1.103 27 T CB 1.314 70.213 68.868 0.050 0.000 1.450 27 T HN -0.004 nan 8.240 nan 0.000 0.484 28 T N 4.170 118.760 114.554 0.061 0.000 2.905 28 T HA 0.212 4.562 4.350 -0.000 0.000 0.299 28 T C 0.035 174.740 174.700 0.009 0.000 1.024 28 T CA 0.038 62.172 62.100 0.056 0.000 1.151 28 T CB -0.118 68.772 68.868 0.037 0.000 0.987 28 T HN 0.274 nan 8.240 nan 0.000 0.535 29 M N 2.717 122.349 119.600 0.053 0.000 2.393 29 M HA 0.354 4.834 4.480 -0.000 0.000 0.316 29 M C 1.069 177.406 176.300 0.062 0.000 1.087 29 M CA -0.988 54.251 55.300 -0.102 0.000 0.937 29 M CB 2.090 34.407 32.600 -0.471 0.000 1.668 29 M HN 0.766 nan 8.290 nan 0.000 0.438 30 R N 1.396 121.809 120.500 -0.145 0.000 2.090 30 R HA 0.173 4.513 4.340 -0.000 0.000 0.219 30 R C 0.312 176.519 176.300 -0.156 0.000 1.100 30 R CA 0.831 56.869 56.100 -0.104 0.000 0.991 30 R CB 0.199 30.290 30.300 -0.348 0.000 0.893 30 R HN 0.637 nan 8.270 nan 0.000 0.443 31 S N -0.329 115.134 115.700 -0.397 0.000 2.549 31 S HA 0.649 5.119 4.470 -0.000 0.000 0.280 31 S C -0.865 173.283 174.600 -0.752 0.000 1.109 31 S CA -0.894 56.996 58.200 -0.517 0.000 0.905 31 S CB 2.505 65.537 63.200 -0.280 0.000 1.081 31 S HN -0.019 nan 8.310 nan 0.000 0.477 32 V N 1.925 121.308 119.914 -0.886 0.000 2.769 32 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 32 V C -0.913 174.843 176.094 -0.563 0.000 1.061 32 V CA -0.453 61.363 62.300 -0.807 0.000 0.931 32 V CB 1.990 33.253 31.823 -0.933 0.000 1.010 32 V HN 0.974 nan 8.190 nan 0.000 0.433 33 Q N 2.639 122.136 119.800 -0.505 0.000 2.305 33 Q HA 0.363 4.703 4.340 -0.000 0.000 0.271 33 Q C -1.953 173.764 176.000 -0.471 0.000 1.046 33 Q CA -0.424 55.130 55.803 -0.414 0.000 0.798 33 Q CB 2.865 31.329 28.738 -0.456 0.000 1.286 33 Q HN 0.749 nan 8.270 nan 0.000 0.435 34 W N 3.170 124.285 121.300 -0.310 0.000 2.361 34 W HA 0.464 5.124 4.660 -0.000 0.000 0.314 34 W C -0.572 175.835 176.519 -0.186 0.000 1.041 34 W CA -0.358 56.918 57.345 -0.115 0.000 1.241 34 W CB 0.847 30.392 29.460 0.143 0.000 1.279 34 W HN 0.511 nan 8.180 nan 0.000 0.436 35 F N 1.936 122.210 119.950 0.539 0.000 2.457 35 F HA 0.641 5.168 4.527 0.000 0.000 0.330 35 F C 0.496 176.442 175.800 0.242 0.000 1.069 35 F CA -1.257 56.959 58.000 0.360 0.000 1.009 35 F CB 1.453 40.684 39.000 0.386 0.000 1.276 35 F HN 0.047 nan 8.300 nan 0.000 0.492 36 R N 1.711 122.365 120.500 0.258 0.000 2.531 36 R HA 0.250 4.590 4.340 -0.000 0.000 0.293 36 R C -1.869 174.406 176.300 -0.043 0.000 1.124 36 R CA -0.678 55.313 56.100 -0.181 0.000 0.945 36 R CB 1.425 31.398 30.300 -0.546 0.000 1.195 36 R HN 0.839 nan 8.270 nan 0.000 0.433 37 Q N 3.076 122.890 119.800 0.023 0.000 2.348 37 Q HA 0.314 4.654 4.340 -0.000 0.000 0.265 37 Q C -0.771 175.223 176.000 -0.011 0.000 0.998 37 Q CA -1.091 54.735 55.803 0.038 0.000 0.831 37 Q CB 1.364 30.173 28.738 0.118 0.000 1.251 37 Q HN 0.556 nan 8.270 nan 0.000 0.456 38 N N 1.639 120.318 118.700 -0.035 0.000 2.326 38 N HA -0.047 4.693 4.740 -0.000 0.000 0.239 38 N C 0.754 176.256 175.510 -0.014 0.000 1.301 38 N CA 0.318 53.349 53.050 -0.033 0.000 0.909 38 N CB 0.416 38.881 38.487 -0.036 0.000 1.156 38 N HN 0.848 nan 8.380 nan 0.000 0.462 39 S N 0.125 115.817 115.700 -0.013 0.000 2.052 39 S HA -0.344 4.126 4.470 -0.000 0.000 0.516 39 S C 0.152 174.748 174.600 -0.005 0.000 0.943 39 S CA 1.842 60.037 58.200 -0.009 0.000 3.205 39 S CB -0.314 62.877 63.200 -0.014 0.000 2.252 39 S HN 0.751 nan 8.310 nan 0.000 0.554 40 R N 1.295 121.787 120.500 -0.013 0.000 2.984 40 R HA 0.508 4.848 4.340 -0.000 0.000 0.252 40 R C 0.071 176.355 176.300 -0.027 0.000 1.842 40 R CA 0.494 56.583 56.100 -0.018 0.000 1.389 40 R CB 0.465 30.753 30.300 -0.019 0.000 1.454 40 R HN 0.606 nan 8.270 nan 0.000 0.578 41 G N -0.424 108.358 108.800 -0.031 0.000 2.976 41 G HA2 0.380 4.340 3.960 -0.000 0.000 0.276 41 G HA3 0.380 4.340 3.960 -0.000 0.000 0.276 41 G C -0.538 174.331 174.900 -0.052 0.000 1.207 41 G CA -0.290 44.787 45.100 -0.038 0.000 0.803 41 G HN 0.261 nan 8.290 nan 0.000 0.572 42 S N -1.038 114.630 115.700 -0.053 0.000 2.617 42 S HA 0.508 4.978 4.470 -0.000 0.000 0.259 42 S C 0.035 174.593 174.600 -0.070 0.000 1.301 42 S CA -0.404 57.754 58.200 -0.071 0.000 0.984 42 S CB 0.715 63.881 63.200 -0.057 0.000 0.954 42 S HN 0.490 nan 8.310 nan 0.000 0.572 43 L N 1.355 122.512 121.223 -0.109 0.000 2.259 43 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 43 L C -0.025 176.847 176.870 0.004 0.000 1.051 43 L CA -0.426 54.353 54.840 -0.101 0.000 0.824 43 L CB 0.249 42.094 42.059 -0.357 0.000 1.206 43 L HN 0.615 nan 8.230 nan 0.000 0.429 44 I N 1.352 121.959 120.570 0.062 0.000 3.079 44 I HA 0.122 4.292 4.170 -0.000 0.000 0.295 44 I C 0.687 176.952 176.117 0.248 0.000 1.094 44 I CA 0.243 61.595 61.300 0.087 0.000 1.295 44 I CB 1.308 39.321 38.000 0.021 0.000 1.443 44 I HN 0.480 nan 8.210 nan 0.000 0.607 45 S N 1.596 117.415 115.700 0.198 0.000 2.557 45 S HA 0.569 5.039 4.470 -0.000 0.000 0.291 45 S C 0.177 174.770 174.600 -0.013 0.000 1.116 45 S CA -0.630 57.707 58.200 0.228 0.000 0.992 45 S CB 1.220 64.591 63.200 0.287 0.000 1.028 45 S HN 0.471 nan 8.310 nan 0.000 0.484 46 L N 3.631 124.783 121.223 -0.119 0.000 2.467 46 L HA 0.598 4.938 4.340 -0.000 0.000 0.213 46 L C -0.566 175.744 176.870 -0.933 0.000 1.053 46 L CA 0.421 54.954 54.840 -0.511 0.000 0.847 46 L CB 0.169 41.962 42.059 -0.443 0.000 1.075 46 L HN 0.533 nan 8.230 nan 0.000 0.479 47 F N -2.131 117.871 119.950 0.087 0.000 2.641 47 F HA 0.427 4.954 4.527 -0.000 0.000 0.308 47 F C -1.110 174.727 175.800 0.062 0.000 1.105 47 F CA -0.978 57.078 58.000 0.092 0.000 0.964 47 F CB 1.897 40.970 39.000 0.121 0.000 1.294 47 F HN -0.296 nan 8.300 nan 0.000 0.442 48 Y N 3.849 124.261 120.300 0.186 0.000 2.406 48 Y HA 0.860 5.410 4.550 -0.000 0.000 0.340 48 Y C -1.983 173.938 175.900 0.036 0.000 0.975 48 Y CA -0.943 57.173 58.100 0.026 0.000 1.056 48 Y CB 1.264 39.719 38.460 -0.009 0.000 1.210 48 Y HN 0.522 nan 8.280 nan 0.000 0.448 49 L N 4.675 125.191 121.223 -1.178 0.000 2.479 49 L HA 0.821 5.161 4.340 -0.000 0.000 0.255 49 L C -0.312 176.042 176.870 -0.860 0.000 1.026 49 L CA -0.791 53.559 54.840 -0.817 0.000 0.842 49 L CB 2.181 44.041 42.059 -0.331 0.000 1.444 49 L HN 0.715 nan 8.230 nan 0.000 0.409 50 A N 0.380 122.984 122.820 -0.359 0.000 2.664 50 A HA 0.571 4.891 4.320 -0.000 0.000 0.222 50 A C -0.026 177.654 177.584 0.159 0.000 1.320 50 A CA 0.571 52.540 52.037 -0.113 0.000 1.029 50 A CB 0.544 19.523 19.000 -0.035 0.000 1.318 50 A HN 0.799 nan 8.150 nan 0.000 0.589 51 S N -2.190 113.596 115.700 0.143 0.000 2.714 51 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 51 S C 0.043 174.689 174.600 0.077 0.000 0.993 51 S CA 0.213 58.499 58.200 0.143 0.000 0.844 51 S CB 0.209 63.458 63.200 0.081 0.000 1.043 51 S HN 2.303 nan 8.310 nan 0.000 0.457 52 G N 0.657 109.494 108.800 0.062 0.000 2.512 52 G HA2 0.369 4.329 3.960 -0.000 0.000 0.210 52 G HA3 0.369 4.329 3.960 -0.000 0.000 0.210 52 G C -0.256 174.652 174.900 0.013 0.000 1.295 52 G CA 0.310 45.425 45.100 0.026 0.000 0.934 52 G HN 2.424 nan 8.290 nan 0.000 0.554 53 T N -0.007 114.531 114.554 -0.027 0.000 3.237 53 T HA 0.608 4.958 4.350 -0.000 0.000 0.319 53 T C -0.553 174.080 174.700 -0.112 0.000 1.037 53 T CA -0.188 61.863 62.100 -0.081 0.000 1.048 53 T CB 0.809 69.626 68.868 -0.086 0.000 1.081 53 T HN 0.732 nan 8.240 nan 0.000 0.455 54 K N 2.931 123.216 120.400 -0.193 0.000 2.166 54 K HA 0.658 4.978 4.320 -0.000 0.000 0.245 54 K C -0.428 176.003 176.600 -0.281 0.000 0.967 54 K CA -1.026 55.159 56.287 -0.169 0.000 0.863 54 K CB 1.605 34.051 32.500 -0.088 0.000 1.107 54 K HN 0.759 nan 8.250 nan 0.000 0.436 55 E N 1.062 121.211 120.200 -0.086 0.000 2.302 55 E HA 0.218 4.568 4.350 -0.000 0.000 0.263 55 E C -1.453 175.249 176.600 0.171 0.000 0.897 55 E CA -0.924 55.463 56.400 -0.021 0.000 0.809 55 E CB 1.222 30.904 29.700 -0.031 0.000 1.270 55 E HN 0.388 nan 8.360 nan 0.000 0.410 56 N N 2.563 121.496 118.700 0.389 0.000 2.417 56 N HA 0.473 5.213 4.740 -0.000 0.000 0.300 56 N C 0.956 176.573 175.510 0.179 0.000 1.102 56 N CA 0.962 54.179 53.050 0.279 0.000 0.886 56 N CB 1.625 40.254 38.487 0.236 0.000 1.203 56 N HN 0.758 nan 8.380 nan 0.000 0.496 57 G N 2.871 111.730 108.800 0.098 0.000 2.752 57 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.349 57 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.349 57 G C 0.918 175.860 174.900 0.069 0.000 1.181 57 G CA 1.188 46.328 45.100 0.067 0.000 0.949 57 G HN 0.682 nan 8.290 nan 0.000 0.562 58 R N -0.579 119.965 120.500 0.073 0.000 2.221 58 R HA 0.421 4.761 4.340 -0.000 0.000 0.195 58 R C 1.175 177.522 176.300 0.078 0.000 0.956 58 R CA -0.218 55.919 56.100 0.060 0.000 1.064 58 R CB 0.060 30.385 30.300 0.043 0.000 1.049 58 R HN 0.386 nan 8.270 nan 0.000 0.534 59 L N 2.044 123.345 121.223 0.130 0.000 2.461 59 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 59 L C -0.214 176.730 176.870 0.123 0.000 1.197 59 L CA 0.652 55.594 54.840 0.169 0.000 0.836 59 L CB 0.422 42.678 42.059 0.328 0.000 1.105 59 L HN 0.038 nan 8.230 nan 0.000 0.477 60 K N 1.615 121.974 120.400 -0.068 0.000 2.527 60 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 60 K C -1.182 175.161 176.600 -0.429 0.000 0.937 60 K CA -0.652 55.469 56.287 -0.277 0.000 0.826 60 K CB 2.406 34.795 32.500 -0.186 0.000 1.359 60 K HN 0.731 nan 8.250 nan 0.000 0.434 61 S N 0.115 115.484 115.700 -0.552 0.000 2.587 61 S HA 0.900 5.370 4.470 -0.000 0.000 0.269 61 S C -1.676 172.782 174.600 -0.237 0.000 1.154 61 S CA -0.691 57.272 58.200 -0.395 0.000 0.824 61 S CB 2.008 64.950 63.200 -0.430 0.000 1.118 61 S HN 0.901 nan 8.310 nan 0.000 0.462 62 A N 0.596 123.395 122.820 -0.035 0.000 2.586 62 A HA 0.817 5.137 4.320 -0.000 0.000 0.290 62 A C -2.186 175.527 177.584 0.215 0.000 1.086 62 A CA -0.625 51.438 52.037 0.044 0.000 0.665 62 A CB 1.120 20.112 19.000 -0.013 0.000 1.279 62 A HN 1.473 nan 8.150 nan 0.000 0.423 63 F N 1.167 121.120 119.950 0.006 0.000 2.529 63 F HA 0.521 5.048 4.527 -0.000 0.000 0.320 63 F C -1.084 174.740 175.800 0.039 0.000 1.118 63 F CA -1.328 56.696 58.000 0.039 0.000 0.915 63 F CB 1.986 40.979 39.000 -0.013 0.000 1.161 63 F HN 0.493 nan 8.300 nan 0.000 0.445 64 D N 4.235 124.565 120.400 -0.117 0.000 2.411 64 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 64 D C 1.167 177.303 176.300 -0.273 0.000 1.156 64 D CA 0.277 54.197 54.000 -0.134 0.000 0.874 64 D CB 1.641 42.408 40.800 -0.056 0.000 1.034 64 D HN 0.698 nan 8.370 nan 0.000 0.502 65 S N 3.399 118.987 115.700 -0.186 0.000 2.411 65 S HA -0.317 4.153 4.470 -0.000 0.000 0.293 65 S C 1.761 176.258 174.600 -0.171 0.000 1.146 65 S CA 1.557 59.663 58.200 -0.157 0.000 1.337 65 S CB 0.066 63.230 63.200 -0.061 0.000 1.258 65 S HN 0.387 nan 8.310 nan 0.000 0.453 66 K N 0.846 121.177 120.400 -0.115 0.000 2.442 66 K HA -0.057 4.263 4.320 -0.000 0.000 0.199 66 K C 1.854 178.389 176.600 -0.108 0.000 1.044 66 K CA 1.487 57.720 56.287 -0.091 0.000 0.941 66 K CB -0.464 31.998 32.500 -0.063 0.000 0.759 66 K HN 0.604 nan 8.250 nan 0.000 0.472 67 E N -0.358 119.744 120.200 -0.164 0.000 2.206 67 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 67 E C 0.003 176.495 176.600 -0.180 0.000 0.935 67 E CA -0.129 56.185 56.400 -0.144 0.000 0.875 67 E CB 0.272 29.897 29.700 -0.125 0.000 0.841 67 E HN -0.008 nan 8.360 nan 0.000 0.477 68 R N -0.167 120.082 120.500 -0.418 0.000 3.641 68 R HA -0.228 4.112 4.340 -0.000 0.000 0.286 68 R C 0.494 176.769 176.300 -0.041 0.000 1.153 68 R CA 0.950 56.769 56.100 -0.469 0.000 0.775 68 R CB -1.806 28.418 30.300 -0.126 0.000 1.215 68 R HN 0.251 nan 8.270 nan 0.000 0.474 69 R N -0.920 119.610 120.500 0.050 0.000 2.526 69 R HA 0.125 4.465 4.340 -0.000 0.000 0.346 69 R C -0.894 175.666 176.300 0.435 0.000 0.926 69 R CA -0.126 56.198 56.100 0.373 0.000 1.147 69 R CB 0.851 31.258 30.300 0.179 0.000 1.629 69 R HN 0.096 nan 8.270 nan 0.000 0.516 70 Y N 0.689 121.113 120.300 0.207 0.000 2.433 70 Y HA 0.435 4.985 4.550 -0.000 0.000 0.337 70 Y C -1.223 174.842 175.900 0.275 0.000 1.026 70 Y CA -0.774 57.373 58.100 0.079 0.000 1.037 70 Y CB 1.826 40.287 38.460 0.000 0.000 1.245 70 Y HN 0.058 nan 8.280 nan 0.000 0.443 71 S N 3.284 118.861 115.700 -0.204 0.000 2.542 71 S HA 0.847 5.317 4.470 -0.000 0.000 0.293 71 S C -0.982 173.525 174.600 -0.154 0.000 1.089 71 S CA -0.697 57.498 58.200 -0.008 0.000 0.961 71 S CB 2.171 65.392 63.200 0.036 0.000 1.062 71 S HN 0.600 nan 8.310 nan 0.000 0.483 72 T N 2.236 116.857 114.554 0.112 0.000 2.893 72 T HA 0.654 5.004 4.350 -0.000 0.000 0.293 72 T C -1.753 172.974 174.700 0.045 0.000 1.027 72 T CA -0.481 61.665 62.100 0.077 0.000 0.988 72 T CB 1.283 70.145 68.868 -0.009 0.000 1.043 72 T HN 0.706 nan 8.240 nan 0.000 0.461 73 L N 4.012 125.139 121.223 -0.160 0.000 2.406 73 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 73 L C -1.019 175.740 176.870 -0.184 0.000 0.980 73 L CA -0.274 54.264 54.840 -0.503 0.000 0.831 73 L CB 1.202 42.375 42.059 -1.476 0.000 1.253 73 L HN 0.765 nan 8.230 nan 0.000 0.406 74 H N 5.091 123.987 119.070 -0.290 0.000 2.533 74 H HA 0.620 5.176 4.556 0.000 0.000 0.343 74 H C -0.825 174.393 175.328 -0.184 0.000 1.160 74 H CA -1.031 54.895 56.048 -0.205 0.000 1.218 74 H CB 2.368 32.051 29.762 -0.132 0.000 1.566 74 H HN 0.459 nan 8.280 nan 0.000 0.522 75 I N 3.128 123.659 120.570 -0.065 0.000 2.439 75 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 75 I C -0.170 175.920 176.117 -0.044 0.000 1.021 75 I CA -0.578 60.679 61.300 -0.072 0.000 1.091 75 I CB 1.656 39.570 38.000 -0.144 0.000 1.242 75 I HN 0.535 nan 8.210 nan 0.000 0.439 76 R N 3.427 123.924 120.500 -0.005 0.000 2.828 76 R HA 0.447 4.787 4.340 -0.000 0.000 0.264 76 R C -0.204 176.096 176.300 -0.000 0.000 1.022 76 R CA -0.531 55.567 56.100 -0.003 0.000 1.021 76 R CB 0.994 31.304 30.300 0.017 0.000 1.163 76 R HN 0.523 nan 8.270 nan 0.000 0.494 77 D N 0.498 120.898 120.400 0.000 0.000 2.720 77 D HA -0.232 4.408 4.640 -0.000 0.000 0.229 77 D C -0.254 176.051 176.300 0.007 0.000 1.198 77 D CA 1.039 55.043 54.000 0.006 0.000 0.639 77 D CB -0.696 40.110 40.800 0.011 0.000 1.003 77 D HN 0.888 nan 8.370 nan 0.000 0.411 78 A N 1.159 123.978 122.820 -0.001 0.000 2.614 78 A HA 0.266 4.586 4.320 -0.000 0.000 0.231 78 A C 0.536 178.129 177.584 0.014 0.000 1.076 78 A CA 0.685 52.721 52.037 -0.001 0.000 0.767 78 A CB 0.352 19.343 19.000 -0.015 0.000 1.012 78 A HN 0.466 nan 8.150 nan 0.000 0.512 79 Q N 0.016 119.827 119.800 0.018 0.000 2.386 79 Q HA 0.265 4.605 4.340 -0.000 0.000 0.274 79 Q C 0.469 176.481 176.000 0.020 0.000 1.011 79 Q CA -0.761 55.054 55.803 0.020 0.000 0.867 79 Q CB 1.573 30.322 28.738 0.017 0.000 1.409 79 Q HN 0.685 nan 8.270 nan 0.000 0.395 80 L N 1.122 122.353 121.223 0.014 0.000 2.151 80 L HA -0.292 4.048 4.340 -0.000 0.000 0.219 80 L C 1.757 178.631 176.870 0.006 0.000 1.083 80 L CA 2.109 56.952 54.840 0.004 0.000 0.782 80 L CB -0.279 41.771 42.059 -0.014 0.000 0.891 80 L HN 0.717 nan 8.230 nan 0.000 0.439 81 E N -0.959 119.246 120.200 0.009 0.000 2.382 81 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 81 E C -0.053 176.565 176.600 0.030 0.000 1.125 81 E CA 0.302 56.708 56.400 0.010 0.000 0.929 81 E CB -0.110 29.593 29.700 0.004 0.000 1.053 81 E HN 0.535 nan 8.360 nan 0.000 0.475 82 D N 1.274 121.707 120.400 0.054 0.000 2.503 82 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 82 D C 0.471 176.871 176.300 0.167 0.000 1.183 82 D CA 0.084 54.156 54.000 0.121 0.000 0.827 82 D CB 0.722 41.593 40.800 0.119 0.000 1.034 82 D HN 0.197 nan 8.370 nan 0.000 0.510 83 S N 0.122 115.875 115.700 0.087 0.000 2.606 83 S HA 0.531 5.001 4.470 -0.000 0.000 0.257 83 S C 0.903 175.548 174.600 0.075 0.000 1.327 83 S CA 0.328 58.578 58.200 0.083 0.000 0.984 83 S CB 1.391 64.609 63.200 0.029 0.000 0.941 83 S HN 0.362 nan 8.310 nan 0.000 0.576 84 G N -0.536 108.300 108.800 0.060 0.000 2.541 84 G HA2 0.105 4.065 3.960 -0.000 0.000 0.686 84 G HA3 0.105 4.065 3.960 -0.000 0.000 0.686 84 G C -0.600 174.308 174.900 0.014 0.000 1.286 84 G CA -0.517 44.583 45.100 -0.001 0.000 0.894 84 G HN 1.029 nan 8.290 nan 0.000 0.575 85 T N 1.195 115.711 114.554 -0.065 0.000 2.806 85 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 85 T C -0.548 173.995 174.700 -0.261 0.000 0.966 85 T CA 0.227 62.251 62.100 -0.126 0.000 1.060 85 T CB 0.671 69.400 68.868 -0.232 0.000 0.927 85 T HN 0.433 nan 8.240 nan 0.000 0.485 86 Y N 2.114 122.265 120.300 -0.248 0.000 2.334 86 Y HA 0.597 5.147 4.550 -0.000 0.000 0.328 86 Y C -0.170 175.634 175.900 -0.159 0.000 1.130 86 Y CA -1.140 56.925 58.100 -0.058 0.000 1.163 86 Y CB 0.883 39.355 38.460 0.020 0.000 1.207 86 Y HN 0.554 nan 8.280 nan 0.000 0.471 87 F N 1.475 121.766 119.950 0.570 0.000 2.563 87 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 87 F C -0.607 175.507 175.800 0.525 0.000 1.076 87 F CA -1.032 57.288 58.000 0.532 0.000 0.921 87 F CB 1.664 40.983 39.000 0.531 0.000 1.209 87 F HN 0.541 nan 8.300 nan 0.000 0.462 88 c N 1.352 120.160 118.600 0.347 0.000 2.441 88 c HA 1.001 5.571 4.570 -0.000 0.000 0.318 88 c C -0.573 173.437 174.090 -0.134 0.000 1.222 88 c CA -0.759 55.322 56.329 -0.412 0.000 1.474 88 c CB 0.321 41.987 42.510 -1.405 0.000 2.125 88 c HN 1.074 nan 8.230 nan 0.000 0.479 89 A N 2.180 124.810 122.820 -0.316 0.000 2.486 89 A HA 1.020 5.340 4.320 -0.000 0.000 0.300 89 A C -0.412 176.864 177.584 -0.514 0.000 1.048 89 A CA 0.193 51.961 52.037 -0.449 0.000 0.696 89 A CB 1.373 19.790 19.000 -0.971 0.000 1.278 89 A HN 2.373 nan 8.150 nan 0.000 0.405 90 A N 1.346 123.830 122.820 -0.560 0.000 2.483 90 A HA 0.986 5.306 4.320 -0.000 0.000 0.286 90 A C -1.144 176.112 177.584 -0.546 0.000 1.207 90 A CA -0.013 51.598 52.037 -0.710 0.000 0.764 90 A CB 1.349 19.599 19.000 -1.250 0.000 1.341 90 A HN 1.197 nan 8.150 nan 0.000 0.428 91 D N -1.653 118.444 120.400 -0.506 0.000 2.744 91 D HA 0.777 5.417 4.640 -0.000 0.000 0.304 91 D C -0.884 175.185 176.300 -0.386 0.000 1.179 91 D CA -0.350 53.427 54.000 -0.372 0.000 1.024 91 D CB 1.352 41.968 40.800 -0.306 0.000 1.453 91 D HN 0.415 nan 8.370 nan 0.000 0.529 92 T N -1.047 113.289 114.554 -0.365 0.000 2.885 92 T HA 0.333 4.683 4.350 -0.000 0.000 0.322 92 T C -1.333 173.132 174.700 -0.391 0.000 1.387 92 T CA -0.665 61.211 62.100 -0.374 0.000 1.041 92 T CB 0.824 69.518 68.868 -0.289 0.000 1.287 92 T HN 0.342 nan 8.240 nan 0.000 0.491 93 W N 2.856 124.038 121.300 -0.196 0.000 2.223 93 W HA 0.267 4.927 4.660 0.000 0.000 0.334 93 W C 1.087 177.456 176.519 -0.250 0.000 1.334 93 W CA -0.144 57.113 57.345 -0.146 0.000 1.246 93 W CB 0.341 29.758 29.460 -0.071 0.000 1.184 93 W HN 0.489 nan 8.180 nan 0.000 0.563 94 H N 2.246 121.482 119.070 0.277 0.000 2.676 94 H HA 0.635 5.191 4.556 -0.000 0.000 0.352 94 H C -0.608 174.779 175.328 0.099 0.000 1.193 94 H CA -0.918 55.209 56.048 0.132 0.000 1.243 94 H CB 1.825 31.634 29.762 0.078 0.000 1.751 94 H HN 0.207 nan 8.280 nan 0.000 0.567 95 I N 1.316 121.999 120.570 0.187 0.000 2.529 95 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 95 I C 0.209 176.318 176.117 -0.012 0.000 1.088 95 I CA -0.629 60.698 61.300 0.044 0.000 1.062 95 I CB 1.734 39.710 38.000 -0.040 0.000 1.218 95 I HN 0.430 nan 8.210 nan 0.000 0.442 96 S N 3.568 119.261 115.700 -0.012 0.000 2.579 96 S HA 0.165 4.635 4.470 -0.000 0.000 0.275 96 S C 0.782 175.338 174.600 -0.074 0.000 1.345 96 S CA -0.314 57.872 58.200 -0.024 0.000 1.031 96 S CB 1.021 64.229 63.200 0.013 0.000 0.892 96 S HN 0.704 nan 8.310 nan 0.000 0.529 97 E N 1.497 121.670 120.200 -0.045 0.000 2.526 97 E HA -0.044 4.306 4.350 -0.000 0.000 0.205 97 E C 1.030 177.644 176.600 0.022 0.000 1.104 97 E CA 0.627 57.001 56.400 -0.043 0.000 0.899 97 E CB -0.524 29.170 29.700 -0.009 0.000 0.838 97 E HN 0.875 nan 8.360 nan 0.000 0.564 98 G N -0.886 107.950 108.800 0.060 0.000 3.979 98 G HA2 0.053 4.013 3.960 -0.000 0.000 0.287 98 G HA3 0.053 4.013 3.960 -0.000 0.000 0.287 98 G C -0.454 174.686 174.900 0.399 0.000 1.011 98 G CA -0.543 44.698 45.100 0.236 0.000 0.818 98 G HN 0.224 nan 8.290 nan 0.000 0.470 99 Y N -0.201 120.103 120.300 0.007 0.000 4.032 99 Y HA -0.200 4.350 4.550 0.000 0.000 0.230 99 Y C 0.594 176.494 175.900 -0.000 0.000 1.202 99 Y CA 0.059 58.159 58.100 0.000 0.000 1.878 99 Y CB -2.311 36.143 38.460 -0.010 0.000 1.586 99 Y HN 0.386 nan 8.280 nan 0.000 0.673 100 E N 0.826 121.086 120.200 0.100 0.000 2.052 100 E HA 0.262 4.612 4.350 -0.000 0.000 0.283 100 E C -0.057 176.585 176.600 0.070 0.000 1.071 100 E CA -0.759 55.688 56.400 0.078 0.000 0.851 100 E CB 0.437 30.176 29.700 0.066 0.000 1.066 100 E HN 0.151 nan 8.360 nan 0.000 0.396 101 L N 4.591 125.843 121.223 0.049 0.000 2.388 101 L HA 0.121 4.461 4.340 -0.000 0.000 0.252 101 L C 0.562 177.526 176.870 0.157 0.000 1.357 101 L CA 0.428 55.286 54.840 0.030 0.000 1.214 101 L CB -0.371 41.607 42.059 -0.136 0.000 1.392 101 L HN 0.481 nan 8.230 nan 0.000 0.432 102 G N 0.405 109.333 108.800 0.214 0.000 2.531 102 G HA2 0.459 4.419 3.960 -0.000 0.000 0.281 102 G HA3 0.459 4.419 3.960 -0.000 0.000 0.281 102 G C -0.292 174.836 174.900 0.380 0.000 1.382 102 G CA 0.136 45.390 45.100 0.258 0.000 1.045 102 G HN 0.253 nan 8.290 nan 0.000 0.533 103 T N -0.732 113.983 114.554 0.269 0.000 4.617 103 T HA 0.167 4.517 4.350 -0.000 0.000 0.204 103 T C -1.790 172.994 174.700 0.141 0.000 0.898 103 T CA -0.473 61.758 62.100 0.218 0.000 1.387 103 T CB -0.475 68.376 68.868 -0.028 0.000 0.765 103 T HN 0.449 nan 8.240 nan 0.000 0.563 104 D N 2.275 122.774 120.400 0.163 0.000 2.492 104 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 104 D C -0.931 175.392 176.300 0.038 0.000 1.101 104 D CA -0.226 53.811 54.000 0.063 0.000 0.840 104 D CB 1.411 42.223 40.800 0.020 0.000 1.209 104 D HN 0.477 nan 8.370 nan 0.000 0.524 105 K N 3.519 123.944 120.400 0.042 0.000 2.891 105 K HA 0.101 4.421 4.320 -0.000 0.000 0.315 105 K C -2.420 174.179 176.600 -0.001 0.000 1.197 105 K CA -0.668 55.640 56.287 0.035 0.000 0.974 105 K CB 0.558 33.111 32.500 0.087 0.000 1.351 105 K HN 0.334 nan 8.250 nan 0.000 0.404 106 L N 4.984 126.194 121.223 -0.022 0.000 2.406 106 L HA 0.459 4.799 4.340 -0.000 0.000 0.270 106 L C -0.909 175.859 176.870 -0.170 0.000 0.982 106 L CA -0.588 54.170 54.840 -0.138 0.000 0.843 106 L CB 1.670 43.648 42.059 -0.136 0.000 1.225 106 L HN 0.357 nan 8.230 nan 0.000 0.412 107 V N 1.558 121.338 119.914 -0.223 0.000 2.546 107 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 107 V C -0.290 175.645 176.094 -0.265 0.000 1.050 107 V CA -0.257 61.965 62.300 -0.129 0.000 0.981 107 V CB 0.800 32.583 31.823 -0.067 0.000 0.990 107 V HN 0.549 nan 8.190 nan 0.000 0.474 108 F N 2.297 122.270 119.950 0.038 0.000 2.508 108 F HA 0.787 5.314 4.527 0.000 0.000 0.325 108 F C 1.174 177.048 175.800 0.123 0.000 1.090 108 F CA 0.098 58.142 58.000 0.073 0.000 0.945 108 F CB 2.011 41.007 39.000 -0.006 0.000 1.156 108 F HN 0.907 nan 8.300 nan 0.000 0.463 109 G N 0.611 109.631 108.800 0.366 0.000 2.570 109 G HA2 0.083 4.043 3.960 -0.000 0.000 0.276 109 G HA3 0.083 4.043 3.960 -0.000 0.000 0.276 109 G C 0.310 175.423 174.900 0.355 0.000 1.346 109 G CA -0.316 44.954 45.100 0.283 0.000 1.034 109 G HN 0.663 nan 8.290 nan 0.000 0.512 110 Q N -0.541 119.418 119.800 0.265 0.000 2.451 110 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 110 Q C 1.149 177.336 176.000 0.312 0.000 0.947 110 Q CA 0.657 56.615 55.803 0.258 0.000 0.937 110 Q CB 0.076 28.906 28.738 0.153 0.000 1.025 110 Q HN 0.997 nan 8.270 nan 0.000 0.511 111 G N 0.393 109.358 108.800 0.275 0.000 2.712 111 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 111 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 111 G C -0.610 174.217 174.900 -0.122 0.000 1.321 111 G CA -0.458 44.537 45.100 -0.176 0.000 0.813 111 G HN 0.092 nan 8.290 nan 0.000 0.599 112 T N 1.691 116.122 114.554 -0.205 0.000 3.050 112 T HA 0.441 4.791 4.350 -0.000 0.000 0.310 112 T C 0.098 174.783 174.700 -0.026 0.000 0.978 112 T CA -0.507 61.560 62.100 -0.054 0.000 1.013 112 T CB 1.526 70.398 68.868 0.007 0.000 1.000 112 T HN 0.646 nan 8.240 nan 0.000 0.447 113 Q N 2.575 122.363 119.800 -0.019 0.000 2.513 113 Q HA 0.251 4.591 4.340 -0.000 0.000 0.227 113 Q C -0.152 175.863 176.000 0.024 0.000 1.257 113 Q CA -0.222 55.586 55.803 0.008 0.000 0.915 113 Q CB 0.251 28.991 28.738 0.004 0.000 1.507 113 Q HN 0.431 nan 8.270 nan 0.000 0.543 114 V N 2.866 122.826 119.914 0.078 0.000 2.508 114 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 114 V C 0.278 176.402 176.094 0.049 0.000 1.041 114 V CA 0.351 62.673 62.300 0.038 0.000 1.016 114 V CB 1.459 33.303 31.823 0.035 0.000 0.984 114 V HN 0.579 nan 8.190 nan 0.000 0.478 115 T N 4.877 119.434 114.554 0.005 0.000 2.847 115 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 115 T C -0.472 174.221 174.700 -0.011 0.000 0.998 115 T CA -0.330 61.774 62.100 0.006 0.000 0.967 115 T CB 1.504 70.374 68.868 0.003 0.000 0.954 115 T HN 0.286 nan 8.240 nan 0.000 0.441 116 V N 4.761 124.677 119.914 0.002 0.000 2.348 116 V HA 0.299 4.419 4.120 -0.000 0.000 0.270 116 V C 0.220 176.328 176.094 0.022 0.000 1.037 116 V CA -0.650 61.651 62.300 0.002 0.000 0.872 116 V CB 0.932 32.762 31.823 0.013 0.000 1.002 116 V HN 0.736 nan 8.190 nan 0.000 0.464 117 E N 6.371 126.599 120.200 0.047 0.000 2.283 117 E HA 0.404 4.754 4.350 -0.000 0.000 0.271 117 E C -2.473 174.263 176.600 0.227 0.000 1.031 117 E CA -2.340 54.143 56.400 0.139 0.000 0.868 117 E CB 1.157 30.968 29.700 0.184 0.000 1.094 117 E HN 0.358 nan 8.360 nan 0.000 0.401 118 P HA 0.011 nan 4.420 nan 0.000 0.269 118 P C -0.508 176.919 177.300 0.211 0.000 1.215 118 P CA -0.068 63.167 63.100 0.226 0.000 0.780 118 P CB 0.447 32.303 31.700 0.260 0.000 0.898 119 K N 0.633 121.083 120.400 0.082 0.000 2.518 119 K HA 0.084 4.404 4.320 -0.000 0.000 0.276 119 K C 0.697 177.207 176.600 -0.149 0.000 0.974 119 K CA 0.036 56.294 56.287 -0.048 0.000 0.986 119 K CB -0.151 32.318 32.500 -0.053 0.000 0.901 119 K HN 0.306 nan 8.250 nan 0.000 0.497 120 S N 1.578 117.117 115.700 -0.268 0.000 2.546 120 S HA -0.084 4.386 4.470 -0.000 0.000 0.290 120 S C -0.438 173.947 174.600 -0.358 0.000 1.290 120 S CA 0.036 58.079 58.200 -0.262 0.000 1.069 120 S CB 0.221 63.288 63.200 -0.221 0.000 0.846 120 S HN 0.507 nan 8.310 nan 0.000 0.495 121 Q N 4.201 123.571 119.800 -0.716 0.000 2.315 121 Q HA 0.415 4.755 4.340 -0.000 0.000 0.273 121 Q C -2.792 172.834 176.000 -0.624 0.000 1.053 121 Q CA -2.376 52.991 55.803 -0.727 0.000 0.817 121 Q CB 1.755 29.989 28.738 -0.840 0.000 1.326 121 Q HN 0.353 nan 8.270 nan 0.000 0.423 122 P HA 0.038 nan 4.420 nan 0.000 0.260 122 P C -2.436 174.858 177.300 -0.010 0.000 1.185 122 P CA -0.418 62.621 63.100 -0.101 0.000 0.763 122 P CB -0.144 31.523 31.700 -0.056 0.000 0.776 123 P HA -0.019 nan 4.420 nan 0.000 0.271 123 P C -0.626 176.830 177.300 0.260 0.000 1.179 123 P CA 0.788 64.066 63.100 0.296 0.000 0.766 123 P CB 0.317 32.151 31.700 0.224 0.000 0.789 124 A N 2.035 125.065 122.820 0.350 0.000 2.401 124 A HA 0.578 4.898 4.320 -0.000 0.000 0.310 124 A C -0.738 176.973 177.584 0.211 0.000 1.075 124 A CA -0.676 51.507 52.037 0.243 0.000 0.746 124 A CB 1.218 20.360 19.000 0.237 0.000 1.277 124 A HN 0.296 nan 8.150 nan 0.000 0.425 125 K N 2.326 122.819 120.400 0.156 0.000 2.234 125 K HA 0.447 4.767 4.320 -0.000 0.000 0.277 125 K C -2.653 174.005 176.600 0.097 0.000 1.038 125 K CA -1.770 54.594 56.287 0.129 0.000 0.888 125 K CB 0.880 33.456 32.500 0.127 0.000 1.091 125 K HN 0.393 nan 8.250 nan 0.000 0.467 126 P HA 0.018 nan 4.420 nan 0.000 0.271 126 P C -0.449 176.795 177.300 -0.093 0.000 1.238 126 P CA -0.089 62.988 63.100 -0.038 0.000 0.794 126 P CB 0.486 32.063 31.700 -0.206 0.000 0.959 127 S N -0.968 114.528 115.700 -0.341 0.000 2.672 127 S HA 0.584 5.054 4.470 -0.000 0.000 0.291 127 S C -0.979 172.846 174.600 -1.292 0.000 1.145 127 S CA -0.693 56.906 58.200 -1.003 0.000 1.013 127 S CB 0.676 63.510 63.200 -0.610 0.000 1.017 127 S HN 0.077 nan 8.310 nan 0.000 0.487 128 V N 4.008 122.919 119.914 -1.673 0.000 2.448 128 V HA 0.684 4.804 4.120 -0.000 0.000 0.295 128 V C -0.984 174.431 176.094 -1.131 0.000 1.025 128 V CA -0.558 61.120 62.300 -1.037 0.000 0.859 128 V CB 0.678 32.291 31.823 -0.350 0.000 0.988 128 V HN 0.908 nan 8.190 nan 0.000 0.431 129 F N 3.571 123.457 119.950 -0.107 0.000 2.631 129 F HA 0.735 5.262 4.527 -0.000 0.000 0.328 129 F C -0.176 175.615 175.800 -0.015 0.000 1.067 129 F CA -1.100 56.869 58.000 -0.050 0.000 0.969 129 F CB 1.890 40.851 39.000 -0.065 0.000 1.332 129 F HN 0.204 nan 8.300 nan 0.000 0.490 130 I N 3.181 123.871 120.570 0.199 0.000 2.439 130 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 130 I C -0.852 175.318 176.117 0.088 0.000 1.021 130 I CA -0.661 60.702 61.300 0.105 0.000 1.091 130 I CB 1.408 39.441 38.000 0.055 0.000 1.242 130 I HN 0.311 nan 8.210 nan 0.000 0.439 131 M N 6.601 126.249 119.600 0.079 0.000 2.274 131 M HA 0.475 4.955 4.480 -0.000 0.000 0.344 131 M C -0.199 176.136 176.300 0.058 0.000 1.161 131 M CA -0.454 54.884 55.300 0.063 0.000 1.126 131 M CB 1.251 33.889 32.600 0.064 0.000 1.522 131 M HN 0.470 nan 8.290 nan 0.000 0.461 132 K N 1.696 122.126 120.400 0.049 0.000 2.480 132 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 132 K C -1.449 175.180 176.600 0.049 0.000 0.990 132 K CA -0.614 55.703 56.287 0.050 0.000 0.857 132 K CB 2.256 34.779 32.500 0.038 0.000 1.384 132 K HN 0.816 nan 8.250 nan 0.000 0.446 133 N N 0.280 119.013 118.700 0.055 0.000 3.357 133 N HA 0.106 4.846 4.740 -0.000 0.000 0.206 133 N C -0.745 174.796 175.510 0.052 0.000 1.458 133 N CA -0.175 52.905 53.050 0.049 0.000 0.776 133 N CB 0.859 39.377 38.487 0.052 0.000 1.626 133 N HN 0.959 nan 8.380 nan 0.000 0.644 134 G N 1.943 110.769 108.800 0.043 0.000 2.866 134 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.339 134 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.339 134 G C 0.749 175.679 174.900 0.049 0.000 0.181 134 G CA 1.750 46.875 45.100 0.041 0.000 1.226 134 G HN 0.727 nan 8.290 nan 0.000 0.395 135 T N 0.321 114.915 114.554 0.067 0.000 5.695 135 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 135 T C 0.481 175.240 174.700 0.099 0.000 2.205 135 T CA 1.060 63.202 62.100 0.070 0.000 3.761 135 T CB -1.114 67.773 68.868 0.031 0.000 0.610 135 T HN 0.771 nan 8.240 nan 0.000 0.922 136 N N 1.380 120.147 118.700 0.112 0.000 2.483 136 N HA 0.554 5.294 4.740 -0.000 0.000 0.267 136 N C -0.897 174.709 175.510 0.158 0.000 0.998 136 N CA -0.147 52.984 53.050 0.135 0.000 0.918 136 N CB 1.939 40.483 38.487 0.095 0.000 1.215 136 N HN 0.211 nan 8.380 nan 0.000 0.500 137 V N 1.114 121.176 119.914 0.247 0.000 2.448 137 V HA 0.777 4.897 4.120 -0.000 0.000 0.295 137 V C -0.017 176.180 176.094 0.171 0.000 1.025 137 V CA -1.004 61.387 62.300 0.153 0.000 0.859 137 V CB 1.429 33.254 31.823 0.002 0.000 0.988 137 V HN 0.665 nan 8.190 nan 0.000 0.431 138 A N 3.310 126.197 122.820 0.112 0.000 2.331 138 A HA 0.655 4.975 4.320 -0.000 0.000 0.320 138 A C -0.460 177.173 177.584 0.083 0.000 1.138 138 A CA -0.413 51.691 52.037 0.113 0.000 0.790 138 A CB 1.300 20.363 19.000 0.105 0.000 1.206 138 A HN 0.933 nan 8.150 nan 0.000 0.470 139 c N 3.870 122.517 118.600 0.077 0.000 2.285 139 c HA 0.671 5.241 4.570 -0.000 0.000 0.335 139 c C -0.317 173.808 174.090 0.059 0.000 1.267 139 c CA -0.461 55.897 56.329 0.048 0.000 1.762 139 c CB -0.603 41.920 42.510 0.022 0.000 2.365 139 c HN 0.857 nan 8.230 nan 0.000 0.527 140 L N 8.105 129.366 121.223 0.064 0.000 2.280 140 L HA 0.669 5.009 4.340 -0.000 0.000 0.287 140 L C -0.556 176.330 176.870 0.026 0.000 1.023 140 L CA 0.185 55.078 54.840 0.088 0.000 0.819 140 L CB 1.239 43.394 42.059 0.161 0.000 1.212 140 L HN 0.521 nan 8.230 nan 0.000 0.420 141 V N 5.217 125.156 119.914 0.042 0.000 2.427 141 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 141 V C 0.095 176.278 176.094 0.149 0.000 1.034 141 V CA -0.687 61.604 62.300 -0.015 0.000 0.893 141 V CB 1.447 33.208 31.823 -0.104 0.000 0.982 141 V HN 0.724 nan 8.190 nan 0.000 0.452 142 K N 1.835 122.295 120.400 0.100 0.000 2.318 142 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 142 K C -0.509 176.219 176.600 0.213 0.000 0.942 142 K CA -0.750 55.643 56.287 0.176 0.000 0.808 142 K CB 1.195 33.800 32.500 0.175 0.000 1.189 142 K HN 0.745 nan 8.250 nan 0.000 0.428 143 D N 2.531 123.016 120.400 0.142 0.000 2.813 143 D HA -0.239 4.401 4.640 -0.000 0.000 0.218 143 D C -0.646 175.737 176.300 0.139 0.000 1.240 143 D CA 1.173 55.224 54.000 0.084 0.000 0.644 143 D CB -1.279 39.566 40.800 0.075 0.000 0.966 143 D HN 0.326 nan 8.370 nan 0.000 0.398 144 F N -1.998 117.951 119.950 -0.003 0.000 2.443 144 F HA 0.503 5.030 4.527 0.000 0.000 0.335 144 F C 0.965 176.790 175.800 0.042 0.000 1.104 144 F CA -1.382 56.568 58.000 -0.082 0.000 1.013 144 F CB 0.874 39.655 39.000 -0.366 0.000 1.136 144 F HN -0.122 nan 8.300 nan 0.000 0.470 145 Y N 3.547 123.929 120.300 0.136 0.000 2.314 145 Y HA 0.307 4.857 4.550 -0.000 0.000 0.259 145 Y C -1.820 174.127 175.900 0.079 0.000 1.052 145 Y CA 0.072 58.247 58.100 0.126 0.000 1.056 145 Y CB -1.277 37.263 38.460 0.133 0.000 1.023 145 Y HN 0.388 nan 8.280 nan 0.000 0.471 146 P HA -0.051 nan 4.420 nan 0.000 0.256 146 P C 0.122 177.254 177.300 -0.280 0.000 1.173 146 P CA 0.815 63.584 63.100 -0.552 0.000 0.768 146 P CB 0.319 31.977 31.700 -0.069 0.000 0.758 147 K N 2.979 122.913 120.400 -0.777 0.000 2.113 147 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 147 K C 0.143 176.723 176.600 -0.032 0.000 1.047 147 K CA 1.226 57.175 56.287 -0.564 0.000 0.928 147 K CB -0.152 31.927 32.500 -0.703 0.000 0.716 147 K HN 0.444 nan 8.250 nan 0.000 0.446 148 E N 0.790 120.947 120.200 -0.072 0.000 2.905 148 E HA -0.049 4.301 4.350 -0.000 0.000 0.240 148 E C -1.081 175.562 176.600 0.070 0.000 0.990 148 E CA 0.384 56.770 56.400 -0.023 0.000 0.954 148 E CB 0.540 30.187 29.700 -0.087 0.000 0.908 148 E HN -0.008 nan 8.360 nan 0.000 0.532 149 V N 2.951 122.904 119.914 0.065 0.000 3.120 149 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 149 V C -0.628 175.469 176.094 0.005 0.000 1.238 149 V CA -0.878 61.450 62.300 0.047 0.000 1.008 149 V CB 2.975 34.815 31.823 0.028 0.000 1.064 149 V HN 0.674 nan 8.190 nan 0.000 0.434 150 T N 4.176 118.718 114.554 -0.021 0.000 2.965 150 T HA 0.668 5.018 4.350 -0.000 0.000 0.306 150 T C -0.701 173.982 174.700 -0.028 0.000 0.991 150 T CA -0.165 61.926 62.100 -0.014 0.000 1.001 150 T CB 0.919 69.782 68.868 -0.010 0.000 0.984 150 T HN 0.379 nan 8.240 nan 0.000 0.446 151 I N 2.418 122.977 120.570 -0.019 0.000 2.441 151 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 151 I C -0.054 176.061 176.117 -0.003 0.000 0.994 151 I CA -0.575 60.711 61.300 -0.022 0.000 1.144 151 I CB 1.883 39.873 38.000 -0.018 0.000 1.314 151 I HN 0.565 nan 8.210 nan 0.000 0.445 152 S N 6.426 122.118 115.700 -0.012 0.000 2.540 152 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 152 S C -0.798 173.784 174.600 -0.030 0.000 1.123 152 S CA -0.772 57.423 58.200 -0.008 0.000 0.907 152 S CB 1.868 65.060 63.200 -0.014 0.000 1.081 152 S HN 0.332 nan 8.310 nan 0.000 0.476 153 L N 2.628 123.840 121.223 -0.018 0.000 2.280 153 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 153 L C 0.117 176.920 176.870 -0.112 0.000 1.023 153 L CA -0.519 54.269 54.840 -0.088 0.000 0.819 153 L CB 1.058 43.058 42.059 -0.098 0.000 1.212 153 L HN 0.536 nan 8.230 nan 0.000 0.420 154 R N 2.599 123.013 120.500 -0.144 0.000 2.291 154 R HA 0.265 4.605 4.340 -0.000 0.000 0.333 154 R C -0.065 176.144 176.300 -0.151 0.000 1.082 154 R CA 0.011 56.038 56.100 -0.122 0.000 0.948 154 R CB 0.711 30.934 30.300 -0.127 0.000 1.009 154 R HN 0.756 nan 8.270 nan 0.000 0.460 155 S N -0.019 115.620 115.700 -0.101 0.000 2.607 155 S HA 0.326 4.796 4.470 -0.000 0.000 0.273 155 S C 0.437 175.042 174.600 0.009 0.000 1.148 155 S CA -0.559 57.593 58.200 -0.081 0.000 0.833 155 S CB 1.880 65.007 63.200 -0.121 0.000 1.130 155 S HN 0.409 nan 8.310 nan 0.000 0.470 156 S N 0.703 116.418 115.700 0.025 0.000 2.591 156 S HA 0.233 4.703 4.470 -0.000 0.000 0.235 156 S C 0.384 175.010 174.600 0.044 0.000 1.074 156 S CA -0.312 57.904 58.200 0.027 0.000 0.925 156 S CB -0.661 62.545 63.200 0.010 0.000 0.818 156 S HN 0.769 nan 8.310 nan 0.000 0.535 157 K N 3.626 124.061 120.400 0.059 0.000 2.997 157 K HA 0.243 4.563 4.320 -0.000 0.000 0.249 157 K C -0.749 175.893 176.600 0.070 0.000 1.284 157 K CA -0.327 55.989 56.287 0.048 0.000 1.245 157 K CB 0.016 32.538 32.500 0.036 0.000 1.670 157 K HN 0.486 nan 8.250 nan 0.000 0.385 158 K N 1.387 121.837 120.400 0.083 0.000 2.378 158 K HA 0.146 4.466 4.320 -0.000 0.000 0.288 158 K C 0.303 176.831 176.600 -0.120 0.000 1.057 158 K CA -0.255 56.055 56.287 0.038 0.000 0.971 158 K CB 0.636 33.203 32.500 0.112 0.000 0.975 158 K HN 0.149 nan 8.250 nan 0.000 0.475 159 I N 1.799 122.228 120.570 -0.234 0.000 2.146 159 I HA -0.102 4.068 4.170 -0.000 0.000 0.231 159 I C 0.432 176.383 176.117 -0.278 0.000 1.063 159 I CA 0.377 61.544 61.300 -0.222 0.000 1.340 159 I CB 0.049 37.919 38.000 -0.217 0.000 1.100 159 I HN 0.352 nan 8.210 nan 0.000 0.403 160 V N 0.851 120.514 119.914 -0.419 0.000 2.686 160 V HA 0.327 4.447 4.120 -0.000 0.000 0.306 160 V C -0.815 174.887 176.094 -0.653 0.000 1.065 160 V CA -0.687 61.335 62.300 -0.464 0.000 0.894 160 V CB 1.977 33.523 31.823 -0.463 0.000 1.004 160 V HN 0.260 nan 8.190 nan 0.000 0.424 161 E N 2.937 122.842 120.200 -0.493 0.000 2.183 161 E HA 0.645 4.995 4.350 -0.000 0.000 0.271 161 E C -1.463 174.962 176.600 -0.292 0.000 0.919 161 E CA -0.478 55.691 56.400 -0.385 0.000 0.781 161 E CB 1.764 31.372 29.700 -0.153 0.000 1.140 161 E HN 0.543 nan 8.360 nan 0.000 0.402 162 F N 1.300 121.240 119.950 -0.017 0.000 2.440 162 F HA 0.257 4.784 4.527 0.000 0.000 0.328 162 F C 1.145 176.954 175.800 0.015 0.000 1.070 162 F CA -1.097 56.901 58.000 -0.002 0.000 1.011 162 F CB 0.932 39.933 39.000 0.001 0.000 1.226 162 F HN 0.309 nan 8.300 nan 0.000 0.491 163 D N 1.274 121.817 120.400 0.238 0.000 2.346 163 D HA 0.117 4.757 4.640 -0.000 0.000 0.236 163 D C -2.270 174.109 176.300 0.131 0.000 1.259 163 D CA -0.335 53.747 54.000 0.137 0.000 0.898 163 D CB 0.379 41.237 40.800 0.096 0.000 1.178 163 D HN 0.127 nan 8.370 nan 0.000 0.457 164 P HA 0.349 nan 4.420 nan 0.000 0.287 164 P C -1.469 175.884 177.300 0.088 0.000 1.270 164 P CA -0.522 62.636 63.100 0.097 0.000 0.844 164 P CB 1.221 32.974 31.700 0.088 0.000 1.068 165 A N 2.981 125.854 122.820 0.090 0.000 2.271 165 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 165 A C -0.425 177.223 177.584 0.106 0.000 1.245 165 A CA -0.535 51.549 52.037 0.078 0.000 0.857 165 A CB -0.204 18.831 19.000 0.058 0.000 1.175 165 A HN 0.479 nan 8.150 nan 0.000 0.512 166 I N 4.013 124.647 120.570 0.107 0.000 2.537 166 I HA 0.246 4.416 4.170 -0.000 0.000 0.276 166 I C -0.753 175.412 176.117 0.080 0.000 1.063 166 I CA -0.507 60.880 61.300 0.144 0.000 1.144 166 I CB 1.437 39.566 38.000 0.214 0.000 1.252 166 I HN 0.273 nan 8.210 nan 0.000 0.480 167 V N 5.960 125.885 119.914 0.018 0.000 2.532 167 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 167 V C 0.640 176.619 176.094 -0.192 0.000 1.041 167 V CA -0.704 61.558 62.300 -0.063 0.000 0.926 167 V CB 2.426 34.222 31.823 -0.045 0.000 0.992 167 V HN 0.469 nan 8.190 nan 0.000 0.457 168 I N 3.719 124.114 120.570 -0.292 0.000 2.671 168 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 168 I C 1.168 177.115 176.117 -0.284 0.000 1.148 168 I CA 0.611 61.625 61.300 -0.476 0.000 1.386 168 I CB 0.343 38.102 38.000 -0.403 0.000 1.406 168 I HN 0.718 nan 8.210 nan 0.000 0.540 169 S N 8.255 123.791 115.700 -0.274 0.000 2.611 169 S HA 0.015 4.485 4.470 -0.000 0.000 0.252 169 S C -1.213 173.318 174.600 -0.114 0.000 1.369 169 S CA -0.732 57.378 58.200 -0.149 0.000 0.975 169 S CB 0.297 63.426 63.200 -0.118 0.000 0.937 169 S HN 0.496 nan 8.310 nan 0.000 0.584 170 P HA -0.042 nan 4.420 nan 0.000 0.212 170 P C 1.322 178.598 177.300 -0.040 0.000 1.180 170 P CA 1.229 64.300 63.100 -0.048 0.000 0.902 170 P CB -0.143 31.539 31.700 -0.030 0.000 0.778 171 S N -1.398 114.285 115.700 -0.029 0.000 2.641 171 S HA 0.127 4.597 4.470 -0.000 0.000 0.239 171 S C 1.566 176.159 174.600 -0.011 0.000 0.972 171 S CA 0.717 58.909 58.200 -0.013 0.000 0.954 171 S CB -1.569 61.631 63.200 0.000 0.000 0.767 171 S HN 0.381 nan 8.310 nan 0.000 0.539 172 G N 0.303 109.083 108.800 -0.035 0.000 2.141 172 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 172 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 172 G C -0.007 174.905 174.900 0.020 0.000 0.982 172 G CA 0.318 45.405 45.100 -0.022 0.000 0.662 172 G HN 0.571 nan 8.290 nan 0.000 0.527 173 K N -1.349 119.046 120.400 -0.009 0.000 2.393 173 K HA 0.716 5.036 4.320 -0.000 0.000 0.241 173 K C -0.526 175.985 176.600 -0.148 0.000 1.055 173 K CA -0.940 55.385 56.287 0.064 0.000 0.951 173 K CB 0.889 33.425 32.500 0.061 0.000 1.285 173 K HN 0.048 nan 8.250 nan 0.000 0.500 174 Y N -0.329 119.708 120.300 -0.438 0.000 2.457 174 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 174 Y C 0.295 175.614 175.900 -0.969 0.000 1.119 174 Y CA -0.188 57.474 58.100 -0.731 0.000 1.143 174 Y CB 2.185 40.030 38.460 -1.025 0.000 1.230 174 Y HN 0.410 nan 8.280 nan 0.000 0.469 175 S N 0.846 116.291 115.700 -0.425 0.000 2.588 175 S HA 0.941 5.411 4.470 -0.000 0.000 0.275 175 S C -1.501 173.217 174.600 0.197 0.000 1.130 175 S CA -0.199 57.969 58.200 -0.054 0.000 0.855 175 S CB 1.208 64.403 63.200 -0.008 0.000 1.116 175 S HN 0.949 nan 8.310 nan 0.000 0.472 176 A N 1.454 124.483 122.820 0.349 0.000 2.594 176 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 176 A C -1.662 176.017 177.584 0.157 0.000 1.105 176 A CA -0.579 51.609 52.037 0.251 0.000 0.694 176 A CB 1.574 20.761 19.000 0.312 0.000 1.291 176 A HN 1.020 nan 8.150 nan 0.000 0.410 177 V N 0.454 120.440 119.914 0.120 0.000 3.012 177 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 177 V C -0.760 175.392 176.094 0.097 0.000 1.166 177 V CA -0.607 61.751 62.300 0.098 0.000 0.974 177 V CB 2.317 34.190 31.823 0.085 0.000 1.040 177 V HN 0.985 nan 8.190 nan 0.000 0.428 178 K N 3.844 124.305 120.400 0.101 0.000 2.581 178 K HA 0.693 5.013 4.320 -0.000 0.000 0.249 178 K C -1.811 174.879 176.600 0.150 0.000 0.966 178 K CA -0.548 55.812 56.287 0.122 0.000 0.811 178 K CB 1.786 34.350 32.500 0.107 0.000 1.223 178 K HN 0.586 nan 8.250 nan 0.000 0.438 179 L N 1.742 123.084 121.223 0.199 0.000 2.397 179 L HA 0.828 5.168 4.340 -0.000 0.000 0.266 179 L C 0.564 177.552 176.870 0.197 0.000 1.040 179 L CA -0.542 54.436 54.840 0.230 0.000 0.800 179 L CB 1.787 44.023 42.059 0.296 0.000 1.324 179 L HN 0.911 nan 8.230 nan 0.000 0.469 180 G N -0.472 108.386 108.800 0.097 0.000 2.328 180 G HA2 0.354 4.314 3.960 -0.000 0.000 0.295 180 G HA3 0.354 4.314 3.960 -0.000 0.000 0.295 180 G C -2.198 172.482 174.900 -0.367 0.000 1.413 180 G CA -0.637 44.308 45.100 -0.259 0.000 0.817 180 G HN 0.368 nan 8.290 nan 0.000 0.546 181 Q N -0.557 118.751 119.800 -0.821 0.000 2.356 181 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 181 Q C -1.642 173.850 176.000 -0.848 0.000 1.058 181 Q CA -0.685 54.786 55.803 -0.553 0.000 0.802 181 Q CB 2.799 31.348 28.738 -0.315 0.000 1.303 181 Q HN 0.571 nan 8.270 nan 0.000 0.444 182 Y N -1.347 118.927 120.300 -0.044 0.000 2.644 182 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 182 Y C 0.844 176.729 175.900 -0.025 0.000 1.119 182 Y CA -0.992 57.086 58.100 -0.037 0.000 1.060 182 Y CB 1.118 39.559 38.460 -0.032 0.000 1.294 182 Y HN 0.706 nan 8.280 nan 0.000 0.472 183 G N -0.182 108.709 108.800 0.151 0.000 2.471 183 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.211 183 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.211 183 G C 0.726 175.668 174.900 0.069 0.000 1.194 183 G CA 0.590 45.736 45.100 0.077 0.000 0.816 183 G HN 0.756 nan 8.290 nan 0.000 0.545 184 D N 2.139 122.577 120.400 0.064 0.000 2.390 184 D HA -0.097 4.543 4.640 -0.000 0.000 0.235 184 D C 2.273 178.575 176.300 0.003 0.000 1.040 184 D CA 1.047 55.061 54.000 0.023 0.000 0.923 184 D CB -0.440 40.361 40.800 0.002 0.000 0.886 184 D HN 0.376 nan 8.370 nan 0.000 0.532 185 S N 2.847 118.568 115.700 0.036 0.000 2.507 185 S HA -0.461 4.009 4.470 -0.000 0.000 0.327 185 S C 1.682 176.266 174.600 -0.026 0.000 1.255 185 S CA 1.921 60.132 58.200 0.017 0.000 1.276 185 S CB -1.196 62.039 63.200 0.057 0.000 1.296 185 S HN 0.372 nan 8.310 nan 0.000 0.459 186 N N 2.614 121.310 118.700 -0.007 0.000 2.137 186 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 186 N C 2.185 177.680 175.510 -0.025 0.000 1.017 186 N CA 1.911 54.956 53.050 -0.010 0.000 0.859 186 N CB -0.927 37.559 38.487 -0.000 0.000 1.002 186 N HN 0.907 nan 8.380 nan 0.000 0.428 187 S N 1.149 116.828 115.700 -0.036 0.000 2.357 187 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 187 S C 1.117 175.670 174.600 -0.079 0.000 1.031 187 S CA 0.105 58.277 58.200 -0.047 0.000 0.982 187 S CB -0.959 62.215 63.200 -0.043 0.000 0.853 187 S HN 0.047 nan 8.310 nan 0.000 0.458 188 V N 3.073 122.911 119.914 -0.127 0.000 2.798 188 V HA 0.029 4.149 4.120 -0.000 0.000 0.295 188 V C 0.427 176.425 176.094 -0.160 0.000 1.066 188 V CA 0.685 62.859 62.300 -0.210 0.000 1.244 188 V CB -1.466 30.137 31.823 -0.365 0.000 0.829 188 V HN 0.531 nan 8.190 nan 0.000 0.464 189 T N 4.780 119.241 114.554 -0.154 0.000 2.912 189 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 189 T C -0.375 174.235 174.700 -0.150 0.000 1.030 189 T CA -0.374 61.654 62.100 -0.120 0.000 1.020 189 T CB 1.811 70.613 68.868 -0.108 0.000 1.056 189 T HN 0.891 nan 8.240 nan 0.000 0.480 190 c N 3.577 122.109 118.600 -0.114 0.000 2.351 190 c HA 0.794 5.364 4.570 -0.000 0.000 0.326 190 c C 0.295 174.318 174.090 -0.111 0.000 1.272 190 c CA -0.594 55.670 56.329 -0.108 0.000 1.650 190 c CB -0.581 41.888 42.510 -0.067 0.000 2.257 190 c HN 0.923 nan 8.230 nan 0.000 0.505 191 S N 5.163 120.788 115.700 -0.125 0.000 2.437 191 S HA 0.762 5.232 4.470 -0.000 0.000 0.305 191 S C -0.964 173.628 174.600 -0.012 0.000 1.109 191 S CA -0.569 57.578 58.200 -0.087 0.000 1.099 191 S CB 1.290 64.389 63.200 -0.168 0.000 1.004 191 S HN 0.718 nan 8.310 nan 0.000 0.475 192 V N 3.763 123.697 119.914 0.033 0.000 2.448 192 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 192 V C -0.217 175.883 176.094 0.011 0.000 1.025 192 V CA -0.594 61.697 62.300 -0.015 0.000 0.859 192 V CB 1.444 33.216 31.823 -0.084 0.000 0.988 192 V HN 0.996 nan 8.190 nan 0.000 0.431 193 Q N 4.622 124.421 119.800 -0.001 0.000 2.347 193 Q HA 0.430 4.770 4.340 -0.000 0.000 0.262 193 Q C -1.069 174.945 176.000 0.022 0.000 0.980 193 Q CA -0.467 55.343 55.803 0.012 0.000 0.867 193 Q CB 0.849 29.590 28.738 0.004 0.000 1.242 193 Q HN 0.915 nan 8.270 nan 0.000 0.453 194 H N 4.569 123.589 119.070 -0.084 0.000 3.017 194 H HA 0.171 4.727 4.556 -0.000 0.000 0.340 194 H C -0.942 174.362 175.328 -0.040 0.000 1.014 194 H CA -0.236 55.755 56.048 -0.095 0.000 1.341 194 H CB 1.030 30.680 29.762 -0.188 0.000 1.739 194 H HN 0.976 nan 8.280 nan 0.000 0.506 195 N N 3.326 121.710 118.700 -0.526 0.000 2.756 195 N HA -0.298 4.442 4.740 -0.000 0.000 0.248 195 N C 0.624 176.055 175.510 -0.132 0.000 1.062 195 N CA 2.325 55.159 53.050 -0.361 0.000 0.696 195 N CB -1.222 37.041 38.487 -0.373 0.000 0.946 195 N HN 0.963 nan 8.380 nan 0.000 0.548 196 S N -4.506 111.135 115.700 -0.098 0.000 2.450 196 S HA -0.308 4.162 4.470 -0.000 0.000 0.248 196 S C 0.323 174.908 174.600 -0.026 0.000 1.240 196 S CA 1.615 59.786 58.200 -0.049 0.000 1.532 196 S CB -1.037 62.139 63.200 -0.041 0.000 1.941 196 S HN 0.531 nan 8.310 nan 0.000 0.623 197 E N 1.669 121.861 120.200 -0.012 0.000 2.330 197 E HA 0.755 5.105 4.350 -0.000 0.000 0.256 197 E C -0.092 176.512 176.600 0.006 0.000 1.146 197 E CA -0.179 56.222 56.400 0.001 0.000 0.945 197 E CB 0.805 30.520 29.700 0.025 0.000 1.182 197 E HN 0.429 nan 8.360 nan 0.000 0.480 198 T N 0.139 114.689 114.554 -0.006 0.000 2.921 198 T HA 0.468 4.818 4.350 -0.000 0.000 0.297 198 T C -0.851 173.838 174.700 -0.017 0.000 1.013 198 T CA -0.563 61.538 62.100 0.003 0.000 0.990 198 T CB 1.345 70.210 68.868 -0.005 0.000 1.023 198 T HN 0.097 nan 8.240 nan 0.000 0.447 199 V N 3.523 123.470 119.914 0.054 0.000 2.588 199 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 199 V C -0.588 175.644 176.094 0.230 0.000 1.042 199 V CA -0.888 61.464 62.300 0.086 0.000 0.877 199 V CB 1.733 33.636 31.823 0.133 0.000 0.996 199 V HN 0.907 nan 8.190 nan 0.000 0.425 200 H N 1.827 120.916 119.070 0.031 0.000 2.472 200 H HA 0.226 4.782 4.556 -0.000 0.000 0.338 200 H C 1.147 176.551 175.328 0.126 0.000 1.133 200 H CA 0.005 56.070 56.048 0.028 0.000 1.216 200 H CB 2.195 31.942 29.762 -0.025 0.000 1.497 200 H HN 0.817 nan 8.280 nan 0.000 0.500 201 S N 2.007 117.810 115.700 0.172 0.000 2.359 201 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 201 S C 1.837 176.588 174.600 0.251 0.000 1.038 201 S CA 2.115 60.402 58.200 0.144 0.000 1.051 201 S CB -0.758 62.468 63.200 0.042 0.000 0.944 201 S HN 0.715 nan 8.310 nan 0.000 0.433 202 T N 2.440 117.085 114.554 0.152 0.000 2.624 202 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 202 T C 1.410 176.157 174.700 0.077 0.000 1.050 202 T CA 1.937 64.107 62.100 0.118 0.000 1.163 202 T CB -1.188 67.742 68.868 0.102 0.000 0.861 202 T HN 0.492 nan 8.240 nan 0.000 0.443 203 D N -0.057 120.336 120.400 -0.011 0.000 2.292 203 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 203 D C 1.410 177.366 176.300 -0.573 0.000 0.994 203 D CA 1.193 54.966 54.000 -0.380 0.000 0.897 203 D CB -0.134 40.261 40.800 -0.676 0.000 0.907 203 D HN 0.491 nan 8.370 nan 0.000 0.467 204 F N 0.319 120.287 119.950 0.031 0.000 2.557 204 F HA 0.174 4.701 4.527 -0.000 0.000 0.278 204 F C 0.918 176.780 175.800 0.103 0.000 1.051 204 F CA -0.431 57.614 58.000 0.075 0.000 1.357 204 F CB -0.460 38.604 39.000 0.107 0.000 1.104 204 F HN -0.333 nan 8.300 nan 0.000 0.654 205 E N 2.279 122.666 120.200 0.312 0.000 3.025 205 E HA 0.134 4.484 4.350 -0.000 0.000 0.248 205 E C 0.222 176.900 176.600 0.131 0.000 0.938 205 E CA -0.076 56.446 56.400 0.203 0.000 0.958 205 E CB 0.293 30.083 29.700 0.150 0.000 0.898 205 E HN 0.267 nan 8.360 nan 0.000 0.537 206 A N 3.010 125.899 122.820 0.114 0.000 2.346 206 A HA 0.665 4.985 4.320 -0.000 0.000 0.252 206 A C 0.109 177.724 177.584 0.052 0.000 1.089 206 A CA 0.429 52.511 52.037 0.074 0.000 0.797 206 A CB 0.848 19.889 19.000 0.068 0.000 1.047 206 A HN 0.724 nan 8.150 nan 0.000 0.494 207 A N 0.000 122.841 122.820 0.036 0.000 2.254 207 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 207 A CA 0.000 52.053 52.037 0.027 0.000 0.836 207 A CB 0.000 19.015 19.000 0.025 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486