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 2f54_1_E DATA FIRST_RESID 1 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GYNVSRSTTE DFPLRLLSAA PSQTSVYFcA SSYVGNTGEL DATA SEQUENCE FFGEGSRLTV LEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 -0.001 0.000 0.244 1 G C 0.000 174.860 174.900 -0.066 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 2 V N 1.463 121.378 119.914 0.002 0.000 2.347 2 V HA 0.649 4.769 4.120 -0.001 0.000 0.280 2 V C 0.149 176.256 176.094 0.022 0.000 1.021 2 V CA -0.111 62.193 62.300 0.006 0.000 0.847 2 V CB 0.878 32.724 31.823 0.039 0.000 0.990 2 V HN 1.102 nan 8.190 nan 0.000 0.444 3 T N 2.259 116.818 114.554 0.009 0.000 2.792 3 T HA 0.661 5.011 4.350 -0.001 0.000 0.280 3 T C -0.662 174.053 174.700 0.025 0.000 0.990 3 T CA -0.794 61.317 62.100 0.019 0.000 0.960 3 T CB 1.527 70.403 68.868 0.013 0.000 0.939 3 T HN 0.597 nan 8.240 nan 0.000 0.439 4 Q N 1.881 121.699 119.800 0.030 0.000 2.274 4 Q HA 0.663 5.002 4.340 -0.001 0.000 0.260 4 Q C -0.383 175.629 176.000 0.020 0.000 0.974 4 Q CA -0.971 54.864 55.803 0.053 0.000 0.876 4 Q CB 2.141 30.921 28.738 0.070 0.000 1.297 4 Q HN 0.936 nan 8.270 nan 0.000 0.446 5 T N -0.906 113.666 114.554 0.030 0.000 2.952 5 T HA 0.635 4.985 4.350 -0.001 0.000 0.305 5 T C -2.837 171.850 174.700 -0.022 0.000 1.064 5 T CA -1.926 60.166 62.100 -0.013 0.000 1.008 5 T CB 1.964 70.829 68.868 -0.005 0.000 1.078 5 T HN 0.261 nan 8.240 nan 0.000 0.459 6 P HA 0.555 nan 4.420 nan 0.000 0.281 6 P C -0.028 177.159 177.300 -0.188 0.000 1.281 6 P CA -0.682 62.361 63.100 -0.095 0.000 0.811 6 P CB 1.283 32.937 31.700 -0.077 0.000 1.154 7 K N -0.656 119.565 120.400 -0.298 0.000 2.211 7 K HA 0.261 4.581 4.320 -0.001 0.000 0.201 7 K C 0.133 176.124 176.600 -1.016 0.000 1.052 7 K CA 1.139 57.064 56.287 -0.603 0.000 0.973 7 K CB -0.226 31.889 32.500 -0.642 0.000 0.766 7 K HN 0.368 nan 8.250 nan 0.000 0.466 8 F N -0.332 119.336 119.950 -0.471 0.000 2.576 8 F HA 0.546 5.072 4.527 -0.001 0.000 0.313 8 F C -0.461 175.159 175.800 -0.301 0.000 1.078 8 F CA -1.076 56.575 58.000 -0.583 0.000 0.921 8 F CB 2.228 40.731 39.000 -0.829 0.000 1.232 8 F HN -0.306 nan 8.300 nan 0.000 0.459 9 Q N 1.243 121.042 119.800 -0.002 0.000 2.438 9 Q HA 0.709 5.049 4.340 -0.001 0.000 0.272 9 Q C -2.321 173.778 176.000 0.164 0.000 0.994 9 Q CA -0.533 55.309 55.803 0.064 0.000 0.887 9 Q CB 2.405 31.142 28.738 -0.002 0.000 1.432 9 Q HN 0.478 nan 8.270 nan 0.000 0.392 10 V N 4.350 124.345 119.914 0.135 0.000 2.604 10 V HA 0.700 4.819 4.120 -0.001 0.000 0.305 10 V C -0.652 175.502 176.094 0.100 0.000 1.043 10 V CA -0.567 61.820 62.300 0.145 0.000 0.888 10 V CB 1.694 33.602 31.823 0.141 0.000 0.995 10 V HN 0.779 nan 8.190 nan 0.000 0.429 11 L N 3.119 124.402 121.223 0.100 0.000 2.393 11 L HA 0.641 4.980 4.340 -0.001 0.000 0.260 11 L C -0.510 176.408 176.870 0.081 0.000 1.002 11 L CA -0.815 54.069 54.840 0.072 0.000 0.818 11 L CB 2.666 44.752 42.059 0.045 0.000 1.369 11 L HN 0.524 nan 8.230 nan 0.000 0.412 12 K N 0.392 120.831 120.400 0.065 0.000 2.098 12 K HA 0.415 4.735 4.320 -0.001 0.000 0.258 12 K C -0.307 176.319 176.600 0.043 0.000 0.973 12 K CA -0.541 55.784 56.287 0.063 0.000 0.898 12 K CB 1.499 34.035 32.500 0.061 0.000 1.057 12 K HN 0.698 nan 8.250 nan 0.000 0.447 13 T N 0.096 114.674 114.554 0.040 0.000 2.908 13 T HA 0.244 4.594 4.350 -0.001 0.000 0.301 13 T C 1.029 175.735 174.700 0.010 0.000 1.019 13 T CA 0.389 62.503 62.100 0.023 0.000 1.152 13 T CB 0.542 69.424 68.868 0.023 0.000 0.966 13 T HN 0.881 nan 8.240 nan 0.000 0.540 14 G N 2.311 111.108 108.800 -0.004 0.000 2.238 14 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 14 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 14 G C -0.049 174.840 174.900 -0.018 0.000 0.996 14 G CA -0.135 44.957 45.100 -0.013 0.000 0.632 14 G HN 0.909 nan 8.290 nan 0.000 0.503 15 Q N 1.130 120.922 119.800 -0.014 0.000 2.299 15 Q HA 0.526 4.865 4.340 -0.001 0.000 0.246 15 Q C 0.415 176.392 176.000 -0.040 0.000 0.935 15 Q CA 0.385 56.176 55.803 -0.019 0.000 0.887 15 Q CB 1.295 30.029 28.738 -0.006 0.000 1.223 15 Q HN 0.588 nan 8.270 nan 0.000 0.439 16 S N 1.947 117.620 115.700 -0.045 0.000 2.438 16 S HA 0.622 5.092 4.470 -0.001 0.000 0.293 16 S C -0.612 173.946 174.600 -0.071 0.000 1.141 16 S CA -0.810 57.351 58.200 -0.065 0.000 1.080 16 S CB 0.931 64.095 63.200 -0.060 0.000 0.978 16 S HN 0.571 nan 8.310 nan 0.000 0.479 17 M N 3.115 122.656 119.600 -0.098 0.000 2.464 17 M HA 0.594 5.074 4.480 -0.001 0.000 0.308 17 M C -1.271 174.935 176.300 -0.155 0.000 1.127 17 M CA -0.024 55.208 55.300 -0.113 0.000 0.913 17 M CB 2.270 34.799 32.600 -0.118 0.000 1.689 17 M HN 0.647 nan 8.290 nan 0.000 0.445 18 T N 5.532 119.997 114.554 -0.149 0.000 2.815 18 T HA 0.606 4.956 4.350 -0.001 0.000 0.289 18 T C -0.826 173.762 174.700 -0.188 0.000 1.000 18 T CA -0.539 61.454 62.100 -0.178 0.000 0.958 18 T CB 0.471 69.264 68.868 -0.125 0.000 0.944 18 T HN 0.620 nan 8.240 nan 0.000 0.442 19 L N 3.653 124.703 121.223 -0.288 0.000 2.275 19 L HA 0.453 4.793 4.340 -0.001 0.000 0.288 19 L C 0.450 177.279 176.870 -0.067 0.000 1.046 19 L CA -1.035 53.666 54.840 -0.231 0.000 0.805 19 L CB 0.844 42.629 42.059 -0.456 0.000 1.193 19 L HN 0.370 nan 8.230 nan 0.000 0.426 20 Q N 1.979 121.813 119.800 0.058 0.000 2.227 20 Q HA 0.453 4.793 4.340 -0.001 0.000 0.245 20 Q C -0.726 175.427 176.000 0.255 0.000 0.926 20 Q CA -0.289 55.590 55.803 0.126 0.000 0.895 20 Q CB 2.742 31.515 28.738 0.058 0.000 1.230 20 Q HN 0.703 nan 8.270 nan 0.000 0.450 21 c N 0.559 119.299 118.600 0.234 0.000 2.891 21 c HA 0.870 5.439 4.570 -0.001 0.000 0.342 21 c C -1.427 172.718 174.090 0.092 0.000 1.126 21 c CA -0.124 56.293 56.329 0.147 0.000 1.322 21 c CB 0.978 43.525 42.510 0.062 0.000 1.763 21 c HN 0.892 nan 8.230 nan 0.000 0.491 22 A N 4.356 127.196 122.820 0.034 0.000 2.549 22 A HA 0.918 5.238 4.320 -0.001 0.000 0.297 22 A C -1.456 176.111 177.584 -0.029 0.000 1.061 22 A CA -0.418 51.626 52.037 0.012 0.000 0.690 22 A CB 1.805 20.812 19.000 0.012 0.000 1.287 22 A HN 1.124 nan 8.150 nan 0.000 0.402 23 Q N -0.054 119.711 119.800 -0.059 0.000 2.456 23 Q HA 0.657 4.996 4.340 -0.001 0.000 0.283 23 Q C -1.357 174.552 176.000 -0.152 0.000 1.084 23 Q CA -0.469 55.263 55.803 -0.119 0.000 0.801 23 Q CB 1.596 30.244 28.738 -0.149 0.000 1.434 23 Q HN 0.485 nan 8.270 nan 0.000 0.419 24 D N 0.706 120.988 120.400 -0.197 0.000 2.804 24 D HA 0.234 4.873 4.640 -0.001 0.000 0.308 24 D C -0.122 176.026 176.300 -0.254 0.000 1.371 24 D CA -0.192 53.702 54.000 -0.176 0.000 0.823 24 D CB -0.007 40.726 40.800 -0.112 0.000 1.126 24 D HN 0.633 nan 8.370 nan 0.000 0.467 25 M N -0.125 119.204 119.600 -0.452 0.000 2.405 25 M HA 0.170 4.650 4.480 -0.001 0.000 0.292 25 M C -0.082 175.860 176.300 -0.597 0.000 1.111 25 M CA -0.334 54.577 55.300 -0.649 0.000 0.979 25 M CB 0.065 31.913 32.600 -1.253 0.000 1.426 25 M HN -0.162 nan 8.290 nan 0.000 0.509 26 N N 1.308 119.804 118.700 -0.340 0.000 2.708 26 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 26 N C -0.755 174.682 175.510 -0.122 0.000 1.097 26 N CA 0.925 53.889 53.050 -0.144 0.000 0.710 26 N CB -1.709 36.781 38.487 0.005 0.000 1.032 26 N HN 0.615 nan 8.380 nan 0.000 0.551 27 H N 0.076 118.980 119.070 -0.277 0.000 2.764 27 H HA 0.056 4.612 4.556 -0.001 0.000 0.341 27 H C 1.169 176.428 175.328 -0.116 0.000 1.072 27 H CA -0.258 55.597 56.048 -0.322 0.000 1.444 27 H CB 0.894 30.420 29.762 -0.393 0.000 1.458 27 H HN 0.146 nan 8.280 nan 0.000 0.572 28 E N 1.501 121.774 120.200 0.122 0.000 2.299 28 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 28 E C -0.567 176.069 176.600 0.060 0.000 0.998 28 E CA 0.370 56.819 56.400 0.083 0.000 0.851 28 E CB 0.311 30.079 29.700 0.113 0.000 0.795 28 E HN 0.487 nan 8.360 nan 0.000 0.492 29 Y N 1.105 121.356 120.300 -0.081 0.000 2.331 29 Y HA 0.472 5.022 4.550 -0.001 0.000 0.338 29 Y C -0.851 174.917 175.900 -0.219 0.000 0.976 29 Y CA -0.776 57.243 58.100 -0.134 0.000 1.137 29 Y CB 0.548 38.947 38.460 -0.101 0.000 1.172 29 Y HN -0.221 nan 8.280 nan 0.000 0.478 30 M N 5.802 124.917 119.600 -0.808 0.000 2.393 30 M HA 0.503 4.983 4.480 -0.001 0.000 0.299 30 M C -0.981 174.712 176.300 -1.012 0.000 1.103 30 M CA -0.753 54.056 55.300 -0.819 0.000 0.910 30 M CB 2.466 34.636 32.600 -0.718 0.000 1.659 30 M HN 0.693 nan 8.290 nan 0.000 0.445 31 S N 0.778 116.112 115.700 -0.610 0.000 2.595 31 S HA 0.781 5.250 4.470 -0.001 0.000 0.281 31 S C -2.000 172.461 174.600 -0.231 0.000 1.117 31 S CA -0.800 57.200 58.200 -0.334 0.000 0.873 31 S CB 1.602 64.530 63.200 -0.452 0.000 1.108 31 S HN 0.749 nan 8.310 nan 0.000 0.477 32 W N 0.659 121.960 121.300 0.003 0.000 2.656 32 W HA 0.701 5.360 4.660 -0.001 0.000 0.327 32 W C -1.387 175.025 176.519 -0.178 0.000 1.041 32 W CA -0.454 56.895 57.345 0.006 0.000 1.229 32 W CB 1.587 31.061 29.460 0.023 0.000 1.397 32 W HN 0.686 nan 8.180 nan 0.000 0.479 33 Y N 1.531 122.116 120.300 0.475 0.000 2.576 33 Y HA 0.610 5.160 4.550 -0.001 0.000 0.346 33 Y C -0.079 175.991 175.900 0.283 0.000 1.018 33 Y CA -1.635 56.660 58.100 0.324 0.000 1.050 33 Y CB 2.142 40.803 38.460 0.335 0.000 1.280 33 Y HN 0.342 nan 8.280 nan 0.000 0.474 34 R N 1.202 121.863 120.500 0.267 0.000 2.621 34 R HA 0.611 4.951 4.340 -0.001 0.000 0.292 34 R C -1.631 174.698 176.300 0.048 0.000 0.969 34 R CA -1.038 55.016 56.100 -0.076 0.000 0.887 34 R CB 2.249 32.333 30.300 -0.360 0.000 1.180 34 R HN 0.700 nan 8.270 nan 0.000 0.450 35 Q N 2.745 122.561 119.800 0.027 0.000 2.309 35 Q HA 0.231 4.571 4.340 -0.001 0.000 0.270 35 Q C -1.325 174.686 176.000 0.019 0.000 1.023 35 Q CA -0.799 55.050 55.803 0.076 0.000 0.758 35 Q CB 1.803 30.649 28.738 0.181 0.000 1.247 35 Q HN 0.639 nan 8.270 nan 0.000 0.455 36 D N 4.735 125.143 120.400 0.014 0.000 2.329 36 D HA 0.249 4.889 4.640 -0.001 0.000 0.246 36 D C -2.374 173.947 176.300 0.035 0.000 1.111 36 D CA -1.566 52.445 54.000 0.017 0.000 0.941 36 D CB 0.683 41.498 40.800 0.026 0.000 1.169 36 D HN 0.354 nan 8.370 nan 0.000 0.441 37 P HA 0.005 nan 4.420 nan 0.000 0.252 37 P C 0.505 177.828 177.300 0.039 0.000 1.136 37 P CA 0.795 63.925 63.100 0.050 0.000 0.778 37 P CB -0.208 31.529 31.700 0.062 0.000 0.722 38 G N 3.737 112.555 108.800 0.031 0.000 2.395 38 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.292 38 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.292 38 G C 0.691 175.599 174.900 0.013 0.000 0.953 38 G CA 0.057 45.167 45.100 0.016 0.000 1.207 38 G HN 0.373 nan 8.290 nan 0.000 0.503 39 M N -0.493 119.114 119.600 0.013 0.000 3.049 39 M HA 0.387 4.866 4.480 -0.001 0.000 0.234 39 M C 1.214 177.516 176.300 0.005 0.000 1.632 39 M CA 1.775 57.084 55.300 0.014 0.000 1.259 39 M CB -0.202 32.413 32.600 0.025 0.000 1.199 39 M HN 1.483 nan 8.290 nan 0.000 0.580 40 G N 0.986 109.786 108.800 -0.000 0.000 2.326 40 G HA2 0.151 4.110 3.960 -0.001 0.000 0.478 40 G HA3 0.151 4.110 3.960 -0.001 0.000 0.478 40 G C -1.223 173.678 174.900 0.002 0.000 1.551 40 G CA -1.069 44.020 45.100 -0.018 0.000 0.946 40 G HN 0.221 nan 8.290 nan 0.000 0.671 41 L N 1.657 122.853 121.223 -0.044 0.000 2.525 41 L HA 0.331 4.671 4.340 -0.001 0.000 0.278 41 L C 0.794 177.756 176.870 0.154 0.000 1.218 41 L CA -0.044 54.787 54.840 -0.015 0.000 0.878 41 L CB 0.262 42.116 42.059 -0.341 0.000 1.127 41 L HN 0.382 nan 8.230 nan 0.000 0.492 42 R N 3.708 124.384 120.500 0.293 0.000 2.435 42 R HA 0.350 4.689 4.340 -0.001 0.000 0.308 42 R C -0.985 175.508 176.300 0.321 0.000 0.975 42 R CA -1.143 55.109 56.100 0.253 0.000 0.867 42 R CB 1.768 32.150 30.300 0.137 0.000 1.171 42 R HN 0.349 nan 8.270 nan 0.000 0.470 43 L N 4.421 125.791 121.223 0.246 0.000 2.462 43 L HA 0.164 4.504 4.340 -0.001 0.000 0.272 43 L C 0.857 177.705 176.870 -0.037 0.000 1.166 43 L CA 0.695 55.519 54.840 -0.027 0.000 0.880 43 L CB 0.327 42.360 42.059 -0.044 0.000 1.142 43 L HN 0.673 nan 8.230 nan 0.000 0.473 44 I N 3.613 124.133 120.570 -0.084 0.000 2.681 44 I HA 0.129 4.299 4.170 -0.001 0.000 0.247 44 I C 0.358 176.295 176.117 -0.300 0.000 1.091 44 I CA 0.025 61.221 61.300 -0.173 0.000 1.442 44 I CB -0.053 37.818 38.000 -0.216 0.000 1.219 44 I HN 0.533 nan 8.210 nan 0.000 0.451 45 H N -0.983 118.165 119.070 0.130 0.000 3.017 45 H HA 0.439 4.995 4.556 -0.001 0.000 0.346 45 H C -1.735 173.798 175.328 0.340 0.000 1.286 45 H CA -0.580 55.596 56.048 0.214 0.000 1.120 45 H CB 2.451 32.334 29.762 0.202 0.000 1.860 45 H HN 0.052 nan 8.280 nan 0.000 0.542 46 Y N -1.128 119.330 120.300 0.264 0.000 2.609 46 Y HA 0.601 5.151 4.550 -0.001 0.000 0.336 46 Y C -1.305 174.520 175.900 -0.126 0.000 1.129 46 Y CA -0.809 57.246 58.100 -0.075 0.000 1.040 46 Y CB 1.816 40.152 38.460 -0.206 0.000 1.310 46 Y HN 0.507 nan 8.280 nan 0.000 0.460 47 S N 1.110 116.560 115.700 -0.416 0.000 2.548 47 S HA 0.516 4.986 4.470 -0.001 0.000 0.276 47 S C -0.303 174.171 174.600 -0.209 0.000 1.129 47 S CA -0.114 57.873 58.200 -0.355 0.000 0.931 47 S CB 1.492 64.434 63.200 -0.430 0.000 1.068 47 S HN 1.613 nan 8.310 nan 0.000 0.480 48 V N 1.625 121.525 119.914 -0.023 0.000 3.660 48 V HA 0.741 4.861 4.120 -0.001 0.000 0.276 48 V C 0.735 176.845 176.094 0.027 0.000 1.317 48 V CA 0.824 63.180 62.300 0.093 0.000 1.097 48 V CB -0.279 31.643 31.823 0.165 0.000 0.863 48 V HN 1.049 nan 8.190 nan 0.000 0.438 49 G N -0.752 108.032 108.800 -0.027 0.000 2.523 49 G HA2 0.597 4.557 3.960 -0.001 0.000 0.291 49 G HA3 0.597 4.557 3.960 -0.001 0.000 0.291 49 G C -0.730 174.159 174.900 -0.019 0.000 1.450 49 G CA -0.389 44.703 45.100 -0.013 0.000 0.790 49 G HN 0.805 nan 8.290 nan 0.000 0.496 50 A N -0.576 122.241 122.820 -0.004 0.000 2.548 50 A HA 0.564 4.883 4.320 -0.001 0.000 0.247 50 A C 1.624 179.212 177.584 0.007 0.000 1.067 50 A CA 1.624 53.664 52.037 0.005 0.000 0.757 50 A CB -0.289 18.716 19.000 0.008 0.000 0.996 50 A HN 2.829 nan 8.150 nan 0.000 0.504 51 G N 1.449 110.256 108.800 0.012 0.000 2.232 51 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.226 51 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.226 51 G C 0.237 175.138 174.900 0.002 0.000 0.996 51 G CA 0.245 45.349 45.100 0.007 0.000 0.626 51 G HN 1.390 nan 8.290 nan 0.000 0.509 52 I N 1.784 122.352 120.570 -0.003 0.000 2.693 52 I HA 0.787 4.957 4.170 -0.001 0.000 0.303 52 I C 0.029 176.129 176.117 -0.028 0.000 1.025 52 I CA 0.087 61.376 61.300 -0.018 0.000 1.086 52 I CB 2.248 40.233 38.000 -0.026 0.000 1.268 52 I HN 0.410 nan 8.210 nan 0.000 0.440 53 T N 1.515 116.042 114.554 -0.045 0.000 2.889 53 T HA 0.555 4.904 4.350 -0.001 0.000 0.315 53 T C -1.488 173.141 174.700 -0.118 0.000 1.291 53 T CA -0.891 61.176 62.100 -0.055 0.000 1.028 53 T CB 2.020 70.898 68.868 0.017 0.000 1.235 53 T HN 0.491 nan 8.240 nan 0.000 0.491 54 D N 0.860 121.132 120.400 -0.212 0.000 2.756 54 D HA 0.307 4.946 4.640 -0.001 0.000 0.226 54 D C -0.512 175.777 176.300 -0.019 0.000 1.186 54 D CA -0.514 53.349 54.000 -0.228 0.000 0.845 54 D CB 2.679 43.131 40.800 -0.579 0.000 1.610 54 D HN 0.622 nan 8.370 nan 0.000 0.465 55 Q N 0.122 119.976 119.800 0.090 0.000 2.443 55 Q HA 0.506 4.846 4.340 -0.001 0.000 0.232 55 Q C 0.587 176.643 176.000 0.093 0.000 1.026 55 Q CA -0.283 55.561 55.803 0.069 0.000 0.924 55 Q CB 1.139 29.902 28.738 0.042 0.000 1.256 55 Q HN 0.579 nan 8.270 nan 0.000 0.519 56 G N -0.116 108.681 108.800 -0.005 0.000 3.414 56 G HA2 0.019 3.978 3.960 -0.001 0.000 0.196 56 G HA3 0.019 3.978 3.960 -0.001 0.000 0.196 56 G C 0.289 175.211 174.900 0.038 0.000 1.486 56 G CA 0.014 45.161 45.100 0.078 0.000 0.811 56 G HN 0.699 nan 8.290 nan 0.000 0.704 57 E N -1.121 119.095 120.200 0.026 0.000 2.162 57 E HA 0.084 4.434 4.350 -0.001 0.000 0.193 57 E C 0.592 177.212 176.600 0.032 0.000 0.953 57 E CA 0.482 56.907 56.400 0.041 0.000 0.849 57 E CB 0.525 30.264 29.700 0.064 0.000 0.810 57 E HN 0.272 nan 8.360 nan 0.000 0.470 58 V N -0.192 119.732 119.914 0.018 0.000 2.313 58 V HA 0.413 4.533 4.120 -0.001 0.000 0.262 58 V C -2.367 173.760 176.094 0.055 0.000 1.011 58 V CA -1.346 60.990 62.300 0.060 0.000 0.858 58 V CB 1.023 32.912 31.823 0.109 0.000 1.104 58 V HN 0.038 nan 8.190 nan 0.000 0.456 59 P HA 0.086 nan 4.420 nan 0.000 0.255 59 P C 0.276 177.712 177.300 0.227 0.000 1.248 59 P CA 0.118 63.177 63.100 -0.068 0.000 0.807 59 P CB 0.096 31.640 31.700 -0.260 0.000 1.150 60 N N 1.095 119.908 118.700 0.190 0.000 2.447 60 N HA 0.180 4.920 4.740 -0.001 0.000 0.263 60 N C 1.175 176.645 175.510 -0.067 0.000 1.226 60 N CA 0.812 53.915 53.050 0.087 0.000 0.906 60 N CB -0.046 38.473 38.487 0.053 0.000 1.060 60 N HN 0.071 nan 8.380 nan 0.000 0.468 61 G N 1.702 110.414 108.800 -0.147 0.000 2.184 61 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.264 61 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.264 61 G C -0.746 173.860 174.900 -0.490 0.000 0.975 61 G CA 0.124 45.011 45.100 -0.354 0.000 0.642 61 G HN 0.612 nan 8.290 nan 0.000 0.536 62 Y N 0.958 121.274 120.300 0.027 0.000 2.331 62 Y HA 0.541 5.091 4.550 -0.001 0.000 0.334 62 Y C 0.404 176.338 175.900 0.057 0.000 0.960 62 Y CA -1.136 56.973 58.100 0.014 0.000 1.130 62 Y CB 1.274 39.770 38.460 0.061 0.000 1.164 62 Y HN 0.140 nan 8.280 nan 0.000 0.458 63 N N 1.504 120.226 118.700 0.036 0.000 2.404 63 N HA 0.800 5.539 4.740 -0.001 0.000 0.297 63 N C -1.526 173.807 175.510 -0.295 0.000 1.163 63 N CA -0.810 52.166 53.050 -0.122 0.000 0.864 63 N CB 2.650 41.071 38.487 -0.109 0.000 1.247 63 N HN 0.232 nan 8.380 nan 0.000 0.510 64 V N 0.300 119.962 119.914 -0.419 0.000 3.147 64 V HA 0.544 4.664 4.120 -0.001 0.000 0.306 64 V C -0.892 175.041 176.094 -0.268 0.000 1.209 64 V CA -0.571 61.452 62.300 -0.462 0.000 1.023 64 V CB 2.174 33.594 31.823 -0.671 0.000 1.059 64 V HN 0.932 nan 8.190 nan 0.000 0.435 65 S N 2.649 118.238 115.700 -0.186 0.000 2.570 65 S HA 0.850 5.320 4.470 -0.001 0.000 0.270 65 S C -1.146 173.529 174.600 0.125 0.000 1.149 65 S CA -0.912 57.272 58.200 -0.025 0.000 0.837 65 S CB 2.510 65.684 63.200 -0.043 0.000 1.124 65 S HN 0.746 nan 8.310 nan 0.000 0.465 66 R N 1.144 121.729 120.500 0.141 0.000 2.639 66 R HA 0.537 4.876 4.340 -0.001 0.000 0.273 66 R C 0.101 176.446 176.300 0.075 0.000 1.732 66 R CA -0.075 56.128 56.100 0.172 0.000 1.586 66 R CB -0.078 30.314 30.300 0.153 0.000 1.263 66 R HN 0.681 nan 8.270 nan 0.000 0.615 67 S N -0.353 115.381 115.700 0.057 0.000 2.461 67 S HA -0.014 4.456 4.470 -0.001 0.000 0.228 67 S C 0.791 175.406 174.600 0.026 0.000 1.005 67 S CA 1.201 59.419 58.200 0.030 0.000 0.942 67 S CB 0.106 63.318 63.200 0.019 0.000 0.776 67 S HN 0.773 nan 8.310 nan 0.000 0.514 68 T N -3.169 111.405 114.554 0.034 0.000 2.778 68 T HA 0.366 4.715 4.350 -0.001 0.000 0.293 68 T C 0.769 175.480 174.700 0.018 0.000 1.144 68 T CA -0.522 61.591 62.100 0.021 0.000 1.010 68 T CB 1.160 70.038 68.868 0.017 0.000 1.325 68 T HN -0.224 nan 8.240 nan 0.000 0.515 69 T N 0.513 115.070 114.554 0.004 0.000 2.857 69 T HA 0.018 4.368 4.350 -0.001 0.000 0.266 69 T C 1.503 176.192 174.700 -0.019 0.000 1.048 69 T CA 1.631 63.725 62.100 -0.009 0.000 1.139 69 T CB -0.322 68.538 68.868 -0.013 0.000 0.874 69 T HN 0.715 nan 8.240 nan 0.000 0.455 70 E N 0.873 121.066 120.200 -0.013 0.000 2.170 70 E HA 0.059 4.409 4.350 -0.001 0.000 0.191 70 E C 0.271 176.879 176.600 0.014 0.000 0.981 70 E CA 0.635 57.022 56.400 -0.021 0.000 0.830 70 E CB 0.182 29.867 29.700 -0.026 0.000 0.775 70 E HN 0.376 nan 8.360 nan 0.000 0.470 71 D N -0.528 119.903 120.400 0.050 0.000 2.192 71 D HA 0.205 4.844 4.640 -0.001 0.000 0.246 71 D C -1.058 175.368 176.300 0.210 0.000 1.042 71 D CA -0.436 53.625 54.000 0.102 0.000 0.847 71 D CB 1.420 42.263 40.800 0.072 0.000 1.186 71 D HN -0.072 nan 8.370 nan 0.000 0.461 72 F N 3.278 123.257 119.950 0.049 0.000 2.710 72 F HA 0.302 4.829 4.527 -0.001 0.000 0.345 72 F C -2.670 173.302 175.800 0.287 0.000 1.362 72 F CA -2.499 55.565 58.000 0.107 0.000 1.175 72 F CB 1.051 40.074 39.000 0.039 0.000 1.561 72 F HN -0.038 nan 8.300 nan 0.000 0.593 73 P HA 0.196 nan 4.420 nan 0.000 0.271 73 P C -0.987 176.120 177.300 -0.322 0.000 1.216 73 P CA -0.114 62.954 63.100 -0.053 0.000 0.771 73 P CB 1.226 32.888 31.700 -0.064 0.000 0.864 74 L N 3.737 124.654 121.223 -0.510 0.000 2.313 74 L HA 0.569 4.908 4.340 -0.001 0.000 0.283 74 L C -0.285 176.269 176.870 -0.527 0.000 1.013 74 L CA -0.458 53.895 54.840 -0.813 0.000 0.816 74 L CB 1.049 42.061 42.059 -1.746 0.000 1.236 74 L HN 0.245 nan 8.230 nan 0.000 0.419 75 R N 4.301 124.598 120.500 -0.339 0.000 2.599 75 R HA 0.663 5.002 4.340 -0.001 0.000 0.295 75 R C -1.673 174.534 176.300 -0.155 0.000 0.963 75 R CA -0.833 55.129 56.100 -0.231 0.000 0.883 75 R CB 1.245 31.438 30.300 -0.177 0.000 1.171 75 R HN 0.626 nan 8.270 nan 0.000 0.450 76 L N 5.936 127.059 121.223 -0.166 0.000 2.255 76 L HA 0.246 4.585 4.340 -0.001 0.000 0.289 76 L C 1.243 178.021 176.870 -0.153 0.000 1.046 76 L CA 0.012 54.740 54.840 -0.186 0.000 0.816 76 L CB 1.182 43.120 42.059 -0.201 0.000 1.197 76 L HN 0.706 nan 8.230 nan 0.000 0.427 77 L N 0.590 121.727 121.223 -0.144 0.000 1.955 77 L HA -0.090 4.249 4.340 -0.001 0.000 0.213 77 L C 1.063 177.877 176.870 -0.094 0.000 1.072 77 L CA 1.343 56.120 54.840 -0.106 0.000 0.755 77 L CB -0.278 41.727 42.059 -0.091 0.000 0.888 77 L HN 0.642 nan 8.230 nan 0.000 0.432 78 S N -0.443 115.195 115.700 -0.103 0.000 2.733 78 S HA 0.621 5.090 4.470 -0.001 0.000 0.307 78 S C -0.258 174.290 174.600 -0.088 0.000 1.127 78 S CA -0.910 57.243 58.200 -0.078 0.000 1.097 78 S CB 0.942 64.105 63.200 -0.061 0.000 1.003 78 S HN 0.260 nan 8.310 nan 0.000 0.477 79 A N 3.791 126.570 122.820 -0.069 0.000 2.540 79 A HA 0.611 4.930 4.320 -0.001 0.000 0.239 79 A C 0.551 178.118 177.584 -0.028 0.000 1.061 79 A CA 0.320 52.326 52.037 -0.053 0.000 0.758 79 A CB -0.124 18.862 19.000 -0.023 0.000 0.991 79 A HN 1.313 nan 8.150 nan 0.000 0.502 80 A N 3.671 126.479 122.820 -0.019 0.000 2.435 80 A HA 0.776 5.096 4.320 -0.001 0.000 0.304 80 A C -2.117 175.491 177.584 0.041 0.000 1.064 80 A CA -1.619 50.420 52.037 0.004 0.000 0.727 80 A CB 1.102 20.094 19.000 -0.014 0.000 1.284 80 A HN 0.455 nan 8.150 nan 0.000 0.415 81 P HA -0.179 nan 4.420 nan 0.000 0.216 81 P C 1.660 179.012 177.300 0.086 0.000 1.150 81 P CA 2.258 65.405 63.100 0.078 0.000 0.837 81 P CB 0.092 31.835 31.700 0.072 0.000 0.786 82 S N -0.739 115.003 115.700 0.070 0.000 2.440 82 S HA -0.226 4.243 4.470 -0.001 0.000 0.238 82 S C 1.765 176.429 174.600 0.107 0.000 1.010 82 S CA 1.094 59.340 58.200 0.077 0.000 0.972 82 S CB -1.189 62.046 63.200 0.059 0.000 0.774 82 S HN 0.298 nan 8.310 nan 0.000 0.501 83 Q N 0.843 120.718 119.800 0.124 0.000 2.403 83 Q HA 0.150 4.489 4.340 -0.001 0.000 0.203 83 Q C -0.182 175.975 176.000 0.262 0.000 0.932 83 Q CA 0.098 56.034 55.803 0.221 0.000 0.945 83 Q CB 0.041 28.890 28.738 0.184 0.000 1.045 83 Q HN 0.423 nan 8.270 nan 0.000 0.511 84 T N 1.153 115.815 114.554 0.180 0.000 2.831 84 T HA 0.165 4.514 4.350 -0.001 0.000 0.291 84 T C -0.095 174.682 174.700 0.128 0.000 0.981 84 T CA 0.367 62.573 62.100 0.177 0.000 1.174 84 T CB 0.407 69.362 68.868 0.145 0.000 0.929 84 T HN 0.107 nan 8.240 nan 0.000 0.532 85 S N 2.278 118.047 115.700 0.115 0.000 2.663 85 S HA 0.404 4.874 4.470 -0.001 0.000 0.264 85 S C -1.628 172.886 174.600 -0.143 0.000 1.112 85 S CA -0.824 57.327 58.200 -0.083 0.000 0.823 85 S CB 0.728 63.752 63.200 -0.293 0.000 1.111 85 S HN 0.384 nan 8.310 nan 0.000 0.476 86 V N 3.105 122.878 119.914 -0.235 0.000 2.350 86 V HA 0.492 4.612 4.120 -0.001 0.000 0.276 86 V C -1.269 174.587 176.094 -0.397 0.000 1.028 86 V CA -0.281 61.875 62.300 -0.240 0.000 0.860 86 V CB 0.364 32.087 31.823 -0.167 0.000 0.990 86 V HN 0.719 nan 8.190 nan 0.000 0.453 87 Y N 4.577 124.736 120.300 -0.236 0.000 2.342 87 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 87 Y C -0.306 175.487 175.900 -0.177 0.000 1.067 87 Y CA -0.760 57.316 58.100 -0.040 0.000 1.128 87 Y CB 1.330 39.832 38.460 0.069 0.000 1.200 87 Y HN 0.495 nan 8.280 nan 0.000 0.464 88 F N 1.994 122.254 119.950 0.516 0.000 2.477 88 F HA 0.405 4.932 4.527 -0.001 0.000 0.335 88 F C -0.179 175.727 175.800 0.176 0.000 1.130 88 F CA -1.063 57.163 58.000 0.376 0.000 0.948 88 F CB 1.105 40.356 39.000 0.418 0.000 1.154 88 F HN 0.464 nan 8.300 nan 0.000 0.439 89 c N 3.777 122.314 118.600 -0.104 0.000 2.401 89 c HA 0.927 5.497 4.570 -0.001 0.000 0.365 89 c C -0.132 173.795 174.090 -0.271 0.000 1.250 89 c CA -0.112 55.794 56.329 -0.705 0.000 2.131 89 c CB -0.699 41.191 42.510 -1.032 0.000 2.445 89 c HN 0.943 nan 8.230 nan 0.000 0.550 90 A N 4.445 127.050 122.820 -0.358 0.000 2.488 90 A HA 0.822 5.141 4.320 -0.001 0.000 0.298 90 A C -0.450 176.967 177.584 -0.279 0.000 1.044 90 A CA -0.072 51.726 52.037 -0.398 0.000 0.693 90 A CB 1.489 20.017 19.000 -0.787 0.000 1.272 90 A HN 1.589 nan 8.150 nan 0.000 0.402 91 S N 0.631 116.242 115.700 -0.148 0.000 2.667 91 S HA 0.968 5.438 4.470 -0.001 0.000 0.292 91 S C -0.298 174.211 174.600 -0.151 0.000 1.126 91 S CA 0.097 58.240 58.200 -0.095 0.000 0.881 91 S CB 1.709 64.897 63.200 -0.020 0.000 1.132 91 S HN 2.428 nan 8.310 nan 0.000 0.492 92 S N -0.201 115.294 115.700 -0.342 0.000 2.615 92 S HA 0.592 5.062 4.470 -0.001 0.000 0.268 92 S C -1.674 172.612 174.600 -0.523 0.000 1.146 92 S CA -0.921 56.895 58.200 -0.640 0.000 0.818 92 S CB -0.157 62.929 63.200 -0.189 0.000 1.111 92 S HN 0.692 nan 8.310 nan 0.000 0.465 93 Y N 0.230 120.399 120.300 -0.219 0.000 2.330 93 Y HA 0.433 4.982 4.550 -0.001 0.000 0.341 93 Y C 1.475 177.354 175.900 -0.035 0.000 1.278 93 Y CA -0.006 58.111 58.100 0.029 0.000 1.453 93 Y CB 0.821 39.335 38.460 0.090 0.000 1.342 93 Y HN 0.535 nan 8.280 nan 0.000 0.590 94 V N 1.446 121.472 119.914 0.186 0.000 3.331 94 V HA 0.444 4.564 4.120 -0.001 0.000 0.332 94 V C 0.394 176.515 176.094 0.045 0.000 1.341 94 V CA 1.187 63.522 62.300 0.059 0.000 1.218 94 V CB -0.871 31.002 31.823 0.084 0.000 1.152 94 V HN 0.927 nan 8.190 nan 0.000 0.445 95 G N -0.669 108.182 108.800 0.084 0.000 2.604 95 G HA2 0.285 4.244 3.960 -0.001 0.000 0.242 95 G HA3 0.285 4.244 3.960 -0.001 0.000 0.242 95 G C -0.157 174.759 174.900 0.026 0.000 1.208 95 G CA 0.073 45.190 45.100 0.028 0.000 0.912 95 G HN 0.369 nan 8.290 nan 0.000 0.502 96 N N -2.448 116.228 118.700 -0.039 0.000 1.175 96 N HA -0.300 4.439 4.740 -0.001 0.000 0.114 96 N C 1.550 177.062 175.510 0.003 0.000 0.804 96 N CA 2.263 55.276 53.050 -0.063 0.000 0.858 96 N CB -1.087 37.284 38.487 -0.193 0.000 1.032 96 N HN 0.524 nan 8.380 nan 0.000 0.617 97 T N -0.307 114.274 114.554 0.046 0.000 2.867 97 T HA 0.132 4.482 4.350 -0.001 0.000 0.268 97 T C 1.198 175.920 174.700 0.035 0.000 1.057 97 T CA 1.916 64.046 62.100 0.049 0.000 1.136 97 T CB -0.980 67.940 68.868 0.086 0.000 0.874 97 T HN 1.099 nan 8.240 nan 0.000 0.466 98 G N 2.316 111.162 108.800 0.076 0.000 2.225 98 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.264 98 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.264 98 G C -0.162 174.715 174.900 -0.038 0.000 1.060 98 G CA 0.348 45.450 45.100 0.003 0.000 0.833 98 G HN 0.633 nan 8.290 nan 0.000 0.498 99 E N -0.398 119.807 120.200 0.008 0.000 2.289 99 E HA 0.518 4.868 4.350 -0.001 0.000 0.278 99 E C 0.695 177.152 176.600 -0.239 0.000 1.032 99 E CA -0.812 55.503 56.400 -0.141 0.000 0.854 99 E CB 0.414 29.991 29.700 -0.205 0.000 1.046 99 E HN 0.341 nan 8.360 nan 0.000 0.409 100 L N 4.528 125.582 121.223 -0.282 0.000 2.371 100 L HA 0.257 4.596 4.340 -0.001 0.000 0.272 100 L C -0.690 175.931 176.870 -0.415 0.000 1.124 100 L CA -0.211 54.488 54.840 -0.235 0.000 0.816 100 L CB 0.435 42.402 42.059 -0.152 0.000 1.129 100 L HN 0.584 nan 8.230 nan 0.000 0.448 101 F N 2.648 122.511 119.950 -0.144 0.000 2.500 101 F HA 0.379 4.906 4.527 -0.001 0.000 0.349 101 F C -0.208 175.540 175.800 -0.087 0.000 1.127 101 F CA -0.411 57.568 58.000 -0.035 0.000 0.998 101 F CB 0.837 39.841 39.000 0.006 0.000 1.237 101 F HN 0.121 nan 8.300 nan 0.000 0.439 102 F N 1.397 121.399 119.950 0.086 0.000 2.375 102 F HA 0.576 5.102 4.527 -0.001 0.000 0.333 102 F C 1.194 177.056 175.800 0.103 0.000 1.104 102 F CA -0.295 57.742 58.000 0.062 0.000 1.149 102 F CB 0.909 39.878 39.000 -0.052 0.000 1.190 102 F HN 0.512 nan 8.300 nan 0.000 0.533 103 G N 1.313 110.290 108.800 0.295 0.000 2.621 103 G HA2 0.112 4.072 3.960 -0.001 0.000 0.271 103 G HA3 0.112 4.072 3.960 -0.001 0.000 0.271 103 G C 0.662 175.726 174.900 0.273 0.000 1.236 103 G CA -0.407 44.816 45.100 0.206 0.000 0.958 103 G HN 0.609 nan 8.290 nan 0.000 0.512 104 E N -0.151 120.143 120.200 0.156 0.000 2.153 104 E HA 0.073 4.423 4.350 -0.001 0.000 0.194 104 E C 1.413 178.084 176.600 0.119 0.000 0.988 104 E CA 1.311 57.782 56.400 0.119 0.000 0.811 104 E CB -0.258 29.455 29.700 0.022 0.000 0.746 104 E HN 1.017 nan 8.360 nan 0.000 0.466 105 G N -0.169 108.635 108.800 0.006 0.000 2.617 105 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.686 105 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.686 105 G C -0.718 173.969 174.900 -0.354 0.000 1.214 105 G CA -0.304 44.558 45.100 -0.398 0.000 0.796 105 G HN 0.060 nan 8.290 nan 0.000 0.654 106 S N 0.354 115.832 115.700 -0.370 0.000 2.672 106 S HA 0.649 5.119 4.470 -0.001 0.000 0.291 106 S C -0.179 174.279 174.600 -0.236 0.000 1.145 106 S CA -0.816 57.209 58.200 -0.291 0.000 1.013 106 S CB 1.669 64.811 63.200 -0.098 0.000 1.017 106 S HN 0.733 nan 8.310 nan 0.000 0.487 107 R N 2.051 122.303 120.500 -0.412 0.000 2.196 107 R HA 0.558 4.898 4.340 -0.001 0.000 0.340 107 R C -1.040 175.251 176.300 -0.014 0.000 1.043 107 R CA -0.303 55.681 56.100 -0.193 0.000 0.883 107 R CB -0.001 30.137 30.300 -0.271 0.000 1.078 107 R HN 0.370 nan 8.270 nan 0.000 0.462 108 L N 1.642 122.979 121.223 0.189 0.000 2.331 108 L HA 0.568 4.907 4.340 -0.001 0.000 0.275 108 L C -0.051 176.984 176.870 0.275 0.000 1.022 108 L CA 0.074 55.052 54.840 0.229 0.000 0.812 108 L CB 2.261 44.457 42.059 0.227 0.000 1.257 108 L HN 0.546 nan 8.230 nan 0.000 0.435 109 T N 1.867 116.568 114.554 0.246 0.000 2.949 109 T HA 0.491 4.841 4.350 -0.001 0.000 0.300 109 T C -0.795 174.001 174.700 0.160 0.000 0.988 109 T CA -0.439 61.770 62.100 0.182 0.000 0.993 109 T CB 1.350 70.275 68.868 0.094 0.000 0.984 109 T HN 0.144 nan 8.240 nan 0.000 0.442 110 V N 5.120 125.123 119.914 0.148 0.000 2.350 110 V HA 0.498 4.617 4.120 -0.001 0.000 0.276 110 V C -0.666 175.506 176.094 0.130 0.000 1.028 110 V CA -0.729 61.644 62.300 0.122 0.000 0.860 110 V CB 0.828 32.709 31.823 0.097 0.000 0.990 110 V HN 0.623 nan 8.190 nan 0.000 0.453 111 L N 4.103 125.404 121.223 0.129 0.000 2.346 111 L HA 0.504 4.843 4.340 -0.001 0.000 0.276 111 L C 1.068 177.994 176.870 0.093 0.000 1.006 111 L CA 0.019 54.938 54.840 0.132 0.000 0.817 111 L CB 1.554 43.715 42.059 0.170 0.000 1.272 111 L HN 0.552 nan 8.230 nan 0.000 0.421 112 E N 0.352 120.596 120.200 0.074 0.000 2.418 112 E HA -0.068 4.281 4.350 -0.001 0.000 0.197 112 E C -0.333 176.295 176.600 0.046 0.000 1.026 112 E CA 0.677 57.108 56.400 0.051 0.000 0.862 112 E CB 0.320 30.042 29.700 0.037 0.000 0.799 112 E HN 0.457 nan 8.360 nan 0.000 0.518 113 D N -0.364 120.071 120.400 0.059 0.000 2.478 113 D HA 0.090 4.729 4.640 -0.001 0.000 0.240 113 D C 0.543 176.895 176.300 0.087 0.000 1.364 113 D CA -0.296 53.734 54.000 0.050 0.000 0.987 113 D CB 1.008 41.822 40.800 0.022 0.000 1.328 113 D HN -0.077 nan 8.370 nan 0.000 0.584 114 L N 2.515 123.808 121.223 0.116 0.000 2.349 114 L HA -0.125 4.215 4.340 -0.001 0.000 0.220 114 L C 1.385 178.417 176.870 0.269 0.000 1.130 114 L CA 0.903 55.865 54.840 0.203 0.000 0.791 114 L CB -0.399 41.815 42.059 0.259 0.000 0.918 114 L HN 0.296 nan 8.230 nan 0.000 0.444 115 K N 0.614 121.090 120.400 0.127 0.000 2.297 115 K HA 0.155 4.475 4.320 -0.001 0.000 0.286 115 K C -0.051 176.561 176.600 0.019 0.000 1.053 115 K CA 0.015 56.332 56.287 0.049 0.000 0.940 115 K CB 0.834 33.255 32.500 -0.132 0.000 1.019 115 K HN 0.165 nan 8.250 nan 0.000 0.475 116 N N 0.982 119.635 118.700 -0.079 0.000 2.631 116 N HA -0.115 4.625 4.740 -0.001 0.000 0.141 116 N C -1.262 174.299 175.510 0.084 0.000 1.599 116 N CA 0.073 53.120 53.050 -0.004 0.000 2.907 116 N CB -0.263 38.203 38.487 -0.034 0.000 1.395 116 N HN 0.280 nan 8.380 nan 0.000 1.037 117 V N 2.973 122.928 119.914 0.068 0.000 2.353 117 V HA 0.418 4.538 4.120 -0.001 0.000 0.264 117 V C -0.498 175.574 176.094 -0.037 0.000 1.049 117 V CA 0.401 62.854 62.300 0.255 0.000 0.896 117 V CB -0.368 31.598 31.823 0.240 0.000 1.025 117 V HN 0.080 nan 8.190 nan 0.000 0.475 118 F N 6.911 127.007 119.950 0.243 0.000 2.508 118 F HA 0.609 5.136 4.527 -0.001 0.000 0.325 118 F C -2.040 173.574 175.800 -0.310 0.000 1.090 118 F CA -2.583 55.435 58.000 0.029 0.000 0.945 118 F CB 2.394 41.426 39.000 0.054 0.000 1.156 118 F HN 0.299 nan 8.300 nan 0.000 0.463 119 P HA 0.215 nan 4.420 nan 0.000 0.276 119 P C -2.778 174.323 177.300 -0.332 0.000 1.244 119 P CA -1.751 60.857 63.100 -0.821 0.000 0.801 119 P CB 0.420 31.856 31.700 -0.440 0.000 1.006 120 P HA 0.195 nan 4.420 nan 0.000 0.277 120 P C -0.421 176.866 177.300 -0.022 0.000 1.240 120 P CA 0.016 63.106 63.100 -0.018 0.000 0.798 120 P CB 0.912 32.537 31.700 -0.124 0.000 0.979 121 E N 0.893 121.121 120.200 0.046 0.000 2.175 121 E HA 0.372 4.722 4.350 -0.001 0.000 0.278 121 E C -0.670 175.947 176.600 0.028 0.000 0.969 121 E CA -0.796 55.618 56.400 0.023 0.000 0.796 121 E CB 1.823 31.545 29.700 0.037 0.000 1.104 121 E HN 0.188 nan 8.360 nan 0.000 0.395 122 V N 1.667 121.576 119.914 -0.008 0.000 2.487 122 V HA 0.685 4.804 4.120 -0.001 0.000 0.298 122 V C -0.278 175.795 176.094 -0.035 0.000 1.028 122 V CA -0.710 61.578 62.300 -0.021 0.000 0.860 122 V CB 1.577 33.359 31.823 -0.069 0.000 0.991 122 V HN 0.762 nan 8.190 nan 0.000 0.427 123 A N 4.223 127.028 122.820 -0.024 0.000 2.449 123 A HA 0.925 5.244 4.320 -0.001 0.000 0.302 123 A C -1.178 176.297 177.584 -0.182 0.000 1.048 123 A CA -0.592 51.355 52.037 -0.151 0.000 0.708 123 A CB 2.077 20.945 19.000 -0.219 0.000 1.274 123 A HN 0.643 nan 8.150 nan 0.000 0.410 124 V N 1.558 121.294 119.914 -0.296 0.000 2.513 124 V HA 0.576 4.695 4.120 -0.001 0.000 0.299 124 V C -1.171 174.731 176.094 -0.320 0.000 1.035 124 V CA -0.303 61.929 62.300 -0.114 0.000 0.889 124 V CB 1.153 32.997 31.823 0.036 0.000 0.988 124 V HN 0.684 nan 8.190 nan 0.000 0.440 125 F N 1.729 121.726 119.950 0.077 0.000 2.444 125 F HA 0.485 5.011 4.527 -0.001 0.000 0.342 125 F C 0.717 176.488 175.800 -0.047 0.000 1.121 125 F CA -0.725 57.291 58.000 0.027 0.000 0.997 125 F CB 1.211 40.219 39.000 0.012 0.000 1.130 125 F HN 0.465 nan 8.300 nan 0.000 0.454 126 E N 3.832 124.064 120.200 0.055 0.000 2.383 126 E HA 0.205 4.554 4.350 -0.001 0.000 0.264 126 E C -2.207 174.190 176.600 -0.339 0.000 1.050 126 E CA -1.779 54.506 56.400 -0.191 0.000 0.896 126 E CB 0.233 29.951 29.700 0.030 0.000 0.982 126 E HN 0.257 nan 8.360 nan 0.000 0.424 127 P HA -0.096 nan 4.420 nan 0.000 0.266 127 P C -0.440 176.654 177.300 -0.342 0.000 1.193 127 P CA 0.243 62.973 63.100 -0.616 0.000 0.770 127 P CB 0.560 31.634 31.700 -1.042 0.000 0.836 128 S N 1.000 116.577 115.700 -0.205 0.000 2.576 128 S HA 0.030 4.499 4.470 -0.001 0.000 0.276 128 S C 1.440 176.004 174.600 -0.061 0.000 1.339 128 S CA -0.331 57.808 58.200 -0.101 0.000 1.039 128 S CB 0.407 63.559 63.200 -0.080 0.000 0.902 128 S HN 0.507 nan 8.310 nan 0.000 0.516 129 E N 3.952 124.145 120.200 -0.010 0.000 2.033 129 E HA -0.150 4.200 4.350 -0.001 0.000 0.199 129 E C 2.079 178.692 176.600 0.022 0.000 1.011 129 E CA 2.036 58.452 56.400 0.026 0.000 0.815 129 E CB -0.654 29.066 29.700 0.034 0.000 0.755 129 E HN 0.796 nan 8.360 nan 0.000 0.451 130 A N 0.657 123.481 122.820 0.006 0.000 1.940 130 A HA -0.306 4.014 4.320 -0.001 0.000 0.219 130 A C 2.198 179.799 177.584 0.029 0.000 1.176 130 A CA 2.026 54.069 52.037 0.011 0.000 0.631 130 A CB -0.858 18.123 19.000 -0.030 0.000 0.814 130 A HN 0.552 nan 8.150 nan 0.000 0.446 131 E N -0.049 120.147 120.200 -0.006 0.000 2.038 131 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 131 E C 1.900 178.528 176.600 0.047 0.000 1.000 131 E CA 1.610 58.014 56.400 0.006 0.000 0.803 131 E CB -0.293 29.375 29.700 -0.052 0.000 0.750 131 E HN 0.660 nan 8.360 nan 0.000 0.448 132 I N 1.283 121.869 120.570 0.027 0.000 2.208 132 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 132 I C 2.748 178.908 176.117 0.072 0.000 1.097 132 I CA 1.558 62.890 61.300 0.054 0.000 1.363 132 I CB -0.427 37.619 38.000 0.077 0.000 1.051 132 I HN 0.235 nan 8.210 nan 0.000 0.413 133 S N -0.680 115.067 115.700 0.078 0.000 2.395 133 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 133 S C 1.941 176.588 174.600 0.079 0.000 1.027 133 S CA 1.127 59.371 58.200 0.073 0.000 0.965 133 S CB -0.658 62.585 63.200 0.071 0.000 0.812 133 S HN 0.551 nan 8.310 nan 0.000 0.482 134 H N 1.935 121.009 119.070 0.007 0.000 2.403 134 H HA 0.051 4.606 4.556 -0.001 0.000 0.298 134 H C 2.092 177.420 175.328 -0.000 0.000 1.059 134 H CA 1.953 58.002 56.048 0.002 0.000 1.363 134 H CB 0.034 29.793 29.762 -0.005 0.000 1.410 134 H HN 0.630 nan 8.280 nan 0.000 0.528 135 T N -3.484 111.128 114.554 0.097 0.000 2.975 135 T HA 0.103 4.452 4.350 -0.001 0.000 0.257 135 T C 0.628 175.341 174.700 0.022 0.000 1.003 135 T CA 0.150 62.276 62.100 0.044 0.000 0.932 135 T CB 0.245 69.162 68.868 0.082 0.000 1.087 135 T HN 0.435 nan 8.240 nan 0.000 0.512 136 Q N 0.649 120.470 119.800 0.035 0.000 2.494 136 Q HA -0.151 4.188 4.340 -0.001 0.000 0.272 136 Q C -0.837 175.192 176.000 0.048 0.000 1.145 136 Q CA 0.781 56.609 55.803 0.043 0.000 0.943 136 Q CB -1.509 27.247 28.738 0.031 0.000 1.338 136 Q HN 0.648 nan 8.270 nan 0.000 0.492 137 K N -0.597 119.826 120.400 0.038 0.000 2.512 137 K HA 0.838 5.157 4.320 -0.001 0.000 0.263 137 K C -1.140 175.456 176.600 -0.008 0.000 0.966 137 K CA -0.325 55.975 56.287 0.023 0.000 0.851 137 K CB 2.110 34.609 32.500 -0.002 0.000 1.395 137 K HN 0.097 nan 8.250 nan 0.000 0.440 138 A N 1.133 123.933 122.820 -0.033 0.000 2.335 138 A HA 0.534 4.853 4.320 -0.001 0.000 0.304 138 A C -0.976 176.471 177.584 -0.229 0.000 1.118 138 A CA -0.573 51.367 52.037 -0.162 0.000 0.757 138 A CB 1.231 20.152 19.000 -0.131 0.000 1.188 138 A HN 0.494 nan 8.150 nan 0.000 0.460 139 T N 3.690 118.077 114.554 -0.279 0.000 2.788 139 T HA 0.490 4.840 4.350 -0.001 0.000 0.296 139 T C -0.392 174.120 174.700 -0.314 0.000 1.009 139 T CA -0.098 61.845 62.100 -0.261 0.000 0.949 139 T CB 0.083 68.848 68.868 -0.172 0.000 0.946 139 T HN 0.396 nan 8.240 nan 0.000 0.453 140 L N 3.725 124.731 121.223 -0.360 0.000 2.350 140 L HA 0.569 4.908 4.340 -0.001 0.000 0.275 140 L C -0.015 176.839 176.870 -0.026 0.000 1.099 140 L CA -0.404 54.285 54.840 -0.252 0.000 0.808 140 L CB 1.135 43.018 42.059 -0.294 0.000 1.149 140 L HN 0.321 nan 8.230 nan 0.000 0.442 141 V N 1.773 121.803 119.914 0.193 0.000 2.487 141 V HA 0.375 4.494 4.120 -0.001 0.000 0.298 141 V C -0.511 175.886 176.094 0.506 0.000 1.028 141 V CA -0.661 61.824 62.300 0.309 0.000 0.860 141 V CB 1.816 33.720 31.823 0.136 0.000 0.991 141 V HN 0.912 nan 8.190 nan 0.000 0.427 142 c N 6.880 125.792 118.600 0.519 0.000 2.355 142 c HA 0.841 5.411 4.570 -0.001 0.000 0.332 142 c C -0.676 173.545 174.090 0.218 0.000 1.255 142 c CA -0.495 55.984 56.329 0.250 0.000 1.792 142 c CB 0.643 43.009 42.510 -0.241 0.000 2.300 142 c HN 0.797 nan 8.230 nan 0.000 0.515 143 L N 5.779 127.143 121.223 0.235 0.000 2.406 143 L HA 0.709 5.049 4.340 -0.001 0.000 0.270 143 L C -0.030 176.938 176.870 0.163 0.000 0.982 143 L CA -0.069 54.902 54.840 0.218 0.000 0.843 143 L CB 1.251 43.502 42.059 0.320 0.000 1.225 143 L HN 0.892 nan 8.230 nan 0.000 0.412 144 A N 3.064 125.970 122.820 0.143 0.000 2.276 144 A HA 0.840 5.159 4.320 -0.001 0.000 0.316 144 A C -0.102 177.673 177.584 0.318 0.000 1.229 144 A CA 0.126 52.254 52.037 0.152 0.000 0.851 144 A CB 0.567 19.584 19.000 0.028 0.000 1.165 144 A HN 0.750 nan 8.150 nan 0.000 0.513 145 T N -1.414 113.314 114.554 0.291 0.000 2.883 145 T HA 0.633 4.982 4.350 -0.001 0.000 0.301 145 T C 0.713 175.524 174.700 0.186 0.000 1.158 145 T CA 0.191 62.431 62.100 0.233 0.000 1.007 145 T CB 1.242 70.180 68.868 0.116 0.000 1.186 145 T HN 2.374 nan 8.240 nan 0.000 0.499 146 G N 1.064 109.876 108.800 0.020 0.000 2.166 146 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.260 146 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.260 146 G C -0.061 174.851 174.900 0.021 0.000 0.986 146 G CA 0.544 45.599 45.100 -0.075 0.000 0.683 146 G HN 1.465 nan 8.290 nan 0.000 0.527 147 F N -1.109 118.897 119.950 0.092 0.000 2.370 147 F HA 0.827 5.353 4.527 -0.001 0.000 0.324 147 F C -0.115 175.932 175.800 0.412 0.000 1.116 147 F CA -2.270 55.813 58.000 0.138 0.000 1.123 147 F CB 0.909 39.936 39.000 0.044 0.000 1.238 147 F HN 0.202 nan 8.300 nan 0.000 0.536 148 Y N 2.603 123.193 120.300 0.483 0.000 2.465 148 Y HA 0.390 4.940 4.550 -0.001 0.000 0.323 148 Y C -2.912 173.320 175.900 0.553 0.000 1.191 148 Y CA -2.105 56.282 58.100 0.479 0.000 1.082 148 Y CB 2.084 40.761 38.460 0.361 0.000 1.334 148 Y HN 0.545 nan 8.280 nan 0.000 0.449 149 P HA 0.081 nan 4.420 nan 0.000 0.289 149 P C -0.269 176.897 177.300 -0.224 0.000 1.299 149 P CA 0.054 62.673 63.100 -0.802 0.000 0.766 149 P CB 0.858 31.988 31.700 -0.949 0.000 1.226 150 D N -1.156 118.936 120.400 -0.514 0.000 2.629 150 D HA -0.094 4.546 4.640 -0.001 0.000 0.259 150 D C -0.361 175.948 176.300 0.016 0.000 1.305 150 D CA 0.349 54.116 54.000 -0.389 0.000 0.937 150 D CB -1.600 38.688 40.800 -0.854 0.000 1.055 150 D HN 0.324 nan 8.370 nan 0.000 0.471 151 H N -0.644 118.441 119.070 0.025 0.000 2.741 151 H HA 0.386 4.941 4.556 -0.001 0.000 0.261 151 H C -0.184 174.961 175.328 -0.305 0.000 1.365 151 H CA -0.982 54.930 56.048 -0.227 0.000 1.266 151 H CB 0.524 30.049 29.762 -0.396 0.000 1.485 151 H HN -0.025 nan 8.280 nan 0.000 0.529 152 V N -0.015 119.827 119.914 -0.120 0.000 3.114 152 V HA 0.546 4.666 4.120 -0.001 0.000 0.308 152 V C -0.644 175.411 176.094 -0.066 0.000 1.168 152 V CA -1.095 61.102 62.300 -0.171 0.000 1.015 152 V CB 2.887 34.469 31.823 -0.402 0.000 1.050 152 V HN 0.544 nan 8.190 nan 0.000 0.433 153 E N 2.139 122.317 120.200 -0.036 0.000 2.241 153 E HA 0.604 4.954 4.350 -0.001 0.000 0.263 153 E C -1.470 175.131 176.600 0.001 0.000 0.882 153 E CA -0.477 55.952 56.400 0.048 0.000 0.769 153 E CB 2.765 32.556 29.700 0.150 0.000 1.185 153 E HN 0.785 nan 8.360 nan 0.000 0.415 154 L N 2.662 123.887 121.223 0.004 0.000 2.329 154 L HA 0.616 4.956 4.340 -0.001 0.000 0.279 154 L C -0.919 175.950 176.870 -0.002 0.000 1.014 154 L CA -0.236 54.582 54.840 -0.037 0.000 0.814 154 L CB 1.205 43.221 42.059 -0.072 0.000 1.257 154 L HN 0.653 nan 8.230 nan 0.000 0.424 155 S N 1.830 117.513 115.700 -0.028 0.000 2.564 155 S HA 0.604 5.073 4.470 -0.001 0.000 0.274 155 S C -1.630 172.925 174.600 -0.075 0.000 1.124 155 S CA -0.796 57.393 58.200 -0.018 0.000 0.869 155 S CB 1.105 64.332 63.200 0.046 0.000 1.105 155 S HN 0.579 nan 8.310 nan 0.000 0.472 156 W N 0.690 121.902 121.300 -0.147 0.000 2.520 156 W HA 0.675 5.335 4.660 -0.001 0.000 0.323 156 W C -1.406 174.953 176.519 -0.267 0.000 1.062 156 W CA -0.211 57.094 57.345 -0.067 0.000 1.215 156 W CB 1.343 30.767 29.460 -0.060 0.000 1.340 156 W HN 0.679 nan 8.180 nan 0.000 0.516 157 W N 3.347 124.761 121.300 0.190 0.000 2.538 157 W HA 0.599 5.258 4.660 -0.001 0.000 0.322 157 W C -1.172 175.365 176.519 0.030 0.000 1.028 157 W CA -0.901 56.482 57.345 0.062 0.000 1.228 157 W CB 1.245 30.704 29.460 -0.002 0.000 1.356 157 W HN -0.172 nan 8.180 nan 0.000 0.452 158 V N 4.732 124.735 119.914 0.148 0.000 2.409 158 V HA 0.248 4.367 4.120 -0.001 0.000 0.291 158 V C 0.152 176.247 176.094 0.002 0.000 1.020 158 V CA -1.158 61.134 62.300 -0.013 0.000 0.848 158 V CB 1.308 33.119 31.823 -0.021 0.000 0.990 158 V HN 0.690 nan 8.190 nan 0.000 0.430 159 N N 4.060 122.715 118.700 -0.076 0.000 2.716 159 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 159 N C 1.184 176.752 175.510 0.097 0.000 1.033 159 N CA 1.365 54.415 53.050 0.001 0.000 0.727 159 N CB -0.874 37.609 38.487 -0.005 0.000 0.950 159 N HN 1.541 nan 8.380 nan 0.000 0.541 160 G N -1.133 107.770 108.800 0.173 0.000 2.153 160 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.252 160 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.252 160 G C -0.107 175.030 174.900 0.395 0.000 0.994 160 G CA 0.990 46.229 45.100 0.233 0.000 0.698 160 G HN 0.561 nan 8.290 nan 0.000 0.521 161 K N 0.110 120.735 120.400 0.375 0.000 2.471 161 K HA 0.424 4.743 4.320 -0.001 0.000 0.252 161 K C -0.212 176.336 176.600 -0.087 0.000 0.938 161 K CA -0.807 55.621 56.287 0.235 0.000 0.796 161 K CB 2.252 34.810 32.500 0.096 0.000 1.161 161 K HN 0.263 nan 8.250 nan 0.000 0.425 162 E N 2.453 122.243 120.200 -0.683 0.000 2.415 162 E HA 0.064 4.413 4.350 -0.001 0.000 0.263 162 E C -1.077 175.146 176.600 -0.628 0.000 0.995 162 E CA -0.181 55.482 56.400 -1.229 0.000 0.915 162 E CB 0.861 29.680 29.700 -1.468 0.000 0.951 162 E HN 0.220 nan 8.360 nan 0.000 0.449 163 V N 5.261 124.835 119.914 -0.566 0.000 2.769 163 V HA 0.254 4.374 4.120 -0.001 0.000 0.312 163 V C -0.078 175.696 176.094 -0.533 0.000 1.058 163 V CA -0.252 61.827 62.300 -0.369 0.000 0.952 163 V CB 1.761 33.476 31.823 -0.180 0.000 1.019 163 V HN 0.874 nan 8.190 nan 0.000 0.445 164 H N 1.414 120.427 119.070 -0.094 0.000 3.067 164 H HA 0.219 4.775 4.556 -0.001 0.000 0.241 164 H C 1.033 176.319 175.328 -0.070 0.000 0.961 164 H CA 0.314 56.323 56.048 -0.065 0.000 1.123 164 H CB 0.679 30.407 29.762 -0.057 0.000 1.448 164 H HN 0.541 nan 8.280 nan 0.000 0.457 165 S N 0.301 116.015 115.700 0.023 0.000 2.516 165 S HA 0.324 4.794 4.470 -0.001 0.000 0.282 165 S C 1.229 175.780 174.600 -0.081 0.000 1.286 165 S CA 0.919 59.102 58.200 -0.028 0.000 1.066 165 S CB -0.011 63.162 63.200 -0.046 0.000 0.884 165 S HN 0.792 nan 8.310 nan 0.000 0.491 166 G N 2.939 111.692 108.800 -0.079 0.000 2.132 166 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.234 166 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.234 166 G C -0.151 174.654 174.900 -0.158 0.000 0.989 166 G CA 0.035 45.065 45.100 -0.118 0.000 0.676 166 G HN 0.941 nan 8.290 nan 0.000 0.522 167 V N 0.013 119.864 119.914 -0.105 0.000 2.715 167 V HA 0.803 4.923 4.120 -0.001 0.000 0.310 167 V C 0.531 176.627 176.094 0.003 0.000 1.054 167 V CA -0.275 61.971 62.300 -0.089 0.000 0.928 167 V CB 2.034 33.847 31.823 -0.017 0.000 1.007 167 V HN 1.387 nan 8.190 nan 0.000 0.437 168 C N 1.483 120.808 119.300 0.042 0.000 2.817 168 C HA 0.694 5.153 4.460 -0.001 0.000 0.385 168 C C -0.236 174.825 174.990 0.119 0.000 1.050 168 C CA -0.325 58.736 59.018 0.071 0.000 1.245 168 C CB 0.338 28.099 27.740 0.036 0.000 1.706 168 C HN 0.839 nan 8.230 nan 0.000 0.488 169 T N 3.429 118.065 114.554 0.137 0.000 2.928 169 T HA 0.438 4.788 4.350 -0.001 0.000 0.284 169 T C -0.254 174.511 174.700 0.109 0.000 1.008 169 T CA -0.037 62.152 62.100 0.147 0.000 1.057 169 T CB 0.898 69.853 68.868 0.145 0.000 1.018 169 T HN 0.778 nan 8.240 nan 0.000 0.493 170 D N 3.208 123.673 120.400 0.107 0.000 2.525 170 D HA 0.059 4.698 4.640 -0.001 0.000 0.235 170 D C -1.310 175.043 176.300 0.089 0.000 1.137 170 D CA -1.421 52.635 54.000 0.092 0.000 0.868 170 D CB 0.555 41.417 40.800 0.103 0.000 1.180 170 D HN 0.221 nan 8.370 nan 0.000 0.465 171 P HA -0.142 nan 4.420 nan 0.000 0.217 171 P C 0.190 177.538 177.300 0.079 0.000 1.148 171 P CA 1.256 64.397 63.100 0.068 0.000 0.828 171 P CB 0.434 32.166 31.700 0.053 0.000 0.783 172 Q N -2.080 117.773 119.800 0.089 0.000 2.482 172 Q HA 0.361 4.701 4.340 -0.001 0.000 0.286 172 Q C -2.809 173.268 176.000 0.128 0.000 1.007 172 Q CA -2.217 53.646 55.803 0.100 0.000 0.801 172 Q CB 2.338 31.127 28.738 0.085 0.000 1.455 172 Q HN -0.171 nan 8.270 nan 0.000 0.398 173 P HA 0.296 nan 4.420 nan 0.000 0.277 173 P C -1.355 176.087 177.300 0.236 0.000 1.271 173 P CA -0.422 62.814 63.100 0.227 0.000 0.795 173 P CB 0.530 32.407 31.700 0.296 0.000 1.101 174 L N -2.550 118.814 121.223 0.236 0.000 2.381 174 L HA 0.629 4.968 4.340 -0.001 0.000 0.268 174 L C -0.313 176.618 176.870 0.102 0.000 0.997 174 L CA -1.001 53.940 54.840 0.168 0.000 0.818 174 L CB 1.232 43.346 42.059 0.092 0.000 1.310 174 L HN 0.124 nan 8.230 nan 0.000 0.416 175 K N 1.916 122.316 120.400 0.001 0.000 2.383 175 K HA 0.146 4.466 4.320 -0.001 0.000 0.286 175 K C 0.346 176.857 176.600 -0.149 0.000 1.051 175 K CA 0.035 56.196 56.287 -0.210 0.000 0.974 175 K CB 1.069 33.454 32.500 -0.192 0.000 0.968 175 K HN 0.721 nan 8.250 nan 0.000 0.475 176 E N 2.114 122.197 120.200 -0.195 0.000 2.150 176 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 176 E C -0.021 176.509 176.600 -0.118 0.000 0.985 176 E CA 1.079 57.399 56.400 -0.134 0.000 0.814 176 E CB 0.205 29.815 29.700 -0.150 0.000 0.752 176 E HN 0.480 nan 8.360 nan 0.000 0.466 177 Q N -0.132 119.582 119.800 -0.143 0.000 2.907 177 Q HA 0.141 4.481 4.340 -0.001 0.000 0.262 177 Q C -2.202 173.737 176.000 -0.100 0.000 0.997 177 Q CA -1.553 54.184 55.803 -0.110 0.000 0.797 177 Q CB 1.463 30.133 28.738 -0.114 0.000 1.228 177 Q HN 0.009 nan 8.270 nan 0.000 0.466 178 P HA -0.268 nan 4.420 nan 0.000 0.218 178 P C 1.057 178.334 177.300 -0.040 0.000 1.146 178 P CA 1.497 64.566 63.100 -0.052 0.000 0.820 178 P CB 0.335 32.017 31.700 -0.031 0.000 0.778 179 A N -0.932 121.863 122.820 -0.041 0.000 1.898 179 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 179 A C 1.250 178.814 177.584 -0.033 0.000 1.181 179 A CA 0.798 52.817 52.037 -0.031 0.000 0.620 179 A CB -1.263 17.719 19.000 -0.030 0.000 0.819 179 A HN 0.120 nan 8.150 nan 0.000 0.442 180 L N 0.157 121.349 121.223 -0.051 0.000 2.461 180 L HA 0.007 4.346 4.340 -0.001 0.000 0.272 180 L C 1.684 178.528 176.870 -0.043 0.000 1.197 180 L CA 0.035 54.843 54.840 -0.054 0.000 0.836 180 L CB 0.392 42.402 42.059 -0.082 0.000 1.105 180 L HN 0.586 nan 8.230 nan 0.000 0.477 181 N N 0.892 119.577 118.700 -0.025 0.000 2.109 181 N HA -0.142 4.598 4.740 -0.001 0.000 0.188 181 N C 0.516 176.035 175.510 0.015 0.000 1.034 181 N CA 1.065 54.118 53.050 0.006 0.000 0.846 181 N CB 0.256 38.752 38.487 0.016 0.000 1.010 181 N HN 0.787 nan 8.380 nan 0.000 0.425 182 D N 0.471 120.852 120.400 -0.032 0.000 2.889 182 D HA 0.021 4.660 4.640 -0.001 0.000 0.243 182 D C -0.306 175.855 176.300 -0.232 0.000 1.270 182 D CA -0.196 53.750 54.000 -0.090 0.000 0.838 182 D CB -0.042 40.648 40.800 -0.183 0.000 1.040 182 D HN 0.001 nan 8.370 nan 0.000 0.480 183 S N 0.324 115.912 115.700 -0.188 0.000 2.560 183 S HA 0.096 4.566 4.470 -0.001 0.000 0.284 183 S C 0.538 174.897 174.600 -0.401 0.000 1.327 183 S CA -0.483 57.546 58.200 -0.284 0.000 1.055 183 S CB 0.655 63.685 63.200 -0.283 0.000 0.868 183 S HN 0.232 nan 8.310 nan 0.000 0.506 184 R N 1.776 122.078 120.500 -0.330 0.000 2.615 184 R HA 0.328 4.668 4.340 -0.001 0.000 0.270 184 R C -0.834 175.164 176.300 -0.504 0.000 1.081 184 R CA -0.095 55.852 56.100 -0.255 0.000 1.154 184 R CB 0.402 30.579 30.300 -0.206 0.000 1.063 184 R HN 0.615 nan 8.270 nan 0.000 0.519 185 Y N -0.602 119.416 120.300 -0.470 0.000 2.534 185 Y HA 0.638 5.188 4.550 -0.001 0.000 0.329 185 Y C 0.251 175.722 175.900 -0.715 0.000 1.154 185 Y CA -0.750 56.952 58.100 -0.664 0.000 1.192 185 Y CB 1.867 39.782 38.460 -0.909 0.000 1.275 185 Y HN 0.592 nan 8.280 nan 0.000 0.491 186 A N 1.388 124.162 122.820 -0.076 0.000 2.515 186 A HA 0.864 5.184 4.320 -0.001 0.000 0.296 186 A C -2.228 175.557 177.584 0.335 0.000 1.094 186 A CA -0.687 51.449 52.037 0.165 0.000 0.718 186 A CB 1.840 20.891 19.000 0.085 0.000 1.307 186 A HN 0.659 nan 8.150 nan 0.000 0.408 187 L N 0.955 122.396 121.223 0.362 0.000 2.565 187 L HA 0.674 5.014 4.340 -0.001 0.000 0.261 187 L C -0.374 176.605 176.870 0.181 0.000 0.932 187 L CA 0.205 55.208 54.840 0.273 0.000 0.878 187 L CB 2.209 44.449 42.059 0.301 0.000 1.333 187 L HN 1.052 nan 8.230 nan 0.000 0.409 188 S N 2.447 118.233 115.700 0.143 0.000 2.537 188 S HA 0.926 5.395 4.470 -0.001 0.000 0.301 188 S C -0.594 174.097 174.600 0.152 0.000 1.092 188 S CA -0.530 57.748 58.200 0.130 0.000 1.048 188 S CB 1.847 65.102 63.200 0.091 0.000 1.053 188 S HN 0.815 nan 8.310 nan 0.000 0.501 189 S N 0.654 116.483 115.700 0.215 0.000 2.549 189 S HA 0.749 5.218 4.470 -0.001 0.000 0.280 189 S C -1.525 173.339 174.600 0.440 0.000 1.109 189 S CA -0.859 57.536 58.200 0.326 0.000 0.905 189 S CB 1.016 64.452 63.200 0.393 0.000 1.081 189 S HN 0.751 nan 8.310 nan 0.000 0.477 190 R N 1.716 122.386 120.500 0.283 0.000 2.562 190 R HA 0.689 5.029 4.340 -0.001 0.000 0.298 190 R C -1.415 174.718 176.300 -0.279 0.000 0.961 190 R CA -0.629 55.506 56.100 0.057 0.000 0.881 190 R CB 1.399 31.690 30.300 -0.015 0.000 1.159 190 R HN 0.431 nan 8.270 nan 0.000 0.450 191 L N 1.967 122.776 121.223 -0.689 0.000 2.342 191 L HA 0.534 4.873 4.340 -0.001 0.000 0.276 191 L C -0.910 175.652 176.870 -0.513 0.000 0.997 191 L CA -0.374 53.917 54.840 -0.914 0.000 0.838 191 L CB 1.241 42.230 42.059 -1.783 0.000 1.224 191 L HN 0.579 nan 8.230 nan 0.000 0.416 192 R N 4.613 124.923 120.500 -0.317 0.000 2.295 192 R HA 0.769 5.109 4.340 -0.001 0.000 0.324 192 R C -0.953 175.261 176.300 -0.142 0.000 0.968 192 R CA -0.522 55.455 56.100 -0.205 0.000 0.837 192 R CB 1.273 31.486 30.300 -0.145 0.000 1.133 192 R HN 0.633 nan 8.270 nan 0.000 0.450 193 V N 0.811 120.681 119.914 -0.074 0.000 3.166 193 V HA 0.651 4.770 4.120 -0.001 0.000 0.317 193 V C -0.004 176.126 176.094 0.061 0.000 1.136 193 V CA -0.925 61.381 62.300 0.010 0.000 1.035 193 V CB 1.707 33.665 31.823 0.224 0.000 1.110 193 V HN 0.851 nan 8.190 nan 0.000 0.450 194 S N 0.836 116.596 115.700 0.099 0.000 2.592 194 S HA 0.595 5.065 4.470 -0.001 0.000 0.271 194 S C 1.322 176.055 174.600 0.221 0.000 1.326 194 S CA 0.059 58.333 58.200 0.124 0.000 1.024 194 S CB 1.087 64.351 63.200 0.107 0.000 0.921 194 S HN 1.919 nan 8.310 nan 0.000 0.527 195 A N 2.798 125.720 122.820 0.169 0.000 1.869 195 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 195 A C 2.510 180.245 177.584 0.252 0.000 1.203 195 A CA 2.833 54.993 52.037 0.204 0.000 0.638 195 A CB -2.393 16.690 19.000 0.139 0.000 0.831 195 A HN 1.389 nan 8.150 nan 0.000 0.450 196 T N -3.116 111.557 114.554 0.198 0.000 2.760 196 T HA -0.247 4.103 4.350 -0.001 0.000 0.269 196 T C 1.641 176.478 174.700 0.228 0.000 1.047 196 T CA 1.769 63.976 62.100 0.178 0.000 1.139 196 T CB -0.561 68.394 68.868 0.145 0.000 0.855 196 T HN 0.333 nan 8.240 nan 0.000 0.471 197 F N 0.715 120.757 119.950 0.154 0.000 2.098 197 F HA 0.112 4.638 4.527 -0.001 0.000 0.294 197 F C 2.411 178.376 175.800 0.274 0.000 1.107 197 F CA 0.994 59.108 58.000 0.190 0.000 1.234 197 F CB -0.442 38.684 39.000 0.209 0.000 1.002 197 F HN 0.240 nan 8.300 nan 0.000 0.472 198 W N 1.508 123.000 121.300 0.320 0.000 2.350 198 W HA -0.212 4.447 4.660 -0.001 0.000 0.289 198 W C 1.302 177.895 176.519 0.123 0.000 1.215 198 W CA 1.570 59.031 57.345 0.194 0.000 1.236 198 W CB -0.424 29.065 29.460 0.048 0.000 1.130 198 W HN 0.222 nan 8.180 nan 0.000 0.541 199 Q N -0.032 119.786 119.800 0.030 0.000 2.444 199 Q HA -0.076 4.263 4.340 -0.001 0.000 0.206 199 Q C -0.386 175.543 176.000 -0.118 0.000 0.948 199 Q CA 0.315 56.079 55.803 -0.066 0.000 0.946 199 Q CB -0.147 28.640 28.738 0.082 0.000 1.027 199 Q HN 0.035 nan 8.270 nan 0.000 0.513 200 D N 0.560 120.863 120.400 -0.160 0.000 2.359 200 D HA 0.111 4.751 4.640 -0.001 0.000 0.230 200 D C -1.957 174.239 176.300 -0.173 0.000 1.118 200 D CA -2.470 51.433 54.000 -0.162 0.000 0.844 200 D CB 1.483 42.153 40.800 -0.217 0.000 1.059 200 D HN -0.181 nan 8.370 nan 0.000 0.493 201 P HA -0.112 nan 4.420 nan 0.000 0.221 201 P C 1.157 178.492 177.300 0.059 0.000 1.145 201 P CA 0.738 63.808 63.100 -0.050 0.000 0.795 201 P CB 0.159 31.824 31.700 -0.059 0.000 0.775 202 R N -0.298 120.205 120.500 0.006 0.000 2.115 202 R HA -0.018 4.322 4.340 -0.001 0.000 0.226 202 R C 0.376 176.721 176.300 0.076 0.000 1.100 202 R CA 0.608 56.749 56.100 0.068 0.000 0.980 202 R CB -0.477 29.816 30.300 -0.012 0.000 0.875 202 R HN 0.084 nan 8.270 nan 0.000 0.445 203 N N 1.497 120.109 118.700 -0.146 0.000 2.447 203 N HA -0.078 4.662 4.740 -0.001 0.000 0.263 203 N C -1.050 174.216 175.510 -0.406 0.000 1.226 203 N CA 0.433 53.244 53.050 -0.398 0.000 0.906 203 N CB 0.748 38.777 38.487 -0.763 0.000 1.060 203 N HN 0.292 nan 8.380 nan 0.000 0.468 204 H N 2.268 120.872 119.070 -0.777 0.000 2.511 204 H HA 0.424 4.979 4.556 -0.001 0.000 0.328 204 H C -1.185 173.688 175.328 -0.760 0.000 1.044 204 H CA -0.582 54.825 56.048 -1.069 0.000 1.212 204 H CB 0.139 29.193 29.762 -1.180 0.000 1.428 204 H HN 0.311 nan 8.280 nan 0.000 0.483 205 F N 4.125 123.681 119.950 -0.657 0.000 2.480 205 F HA 0.545 5.072 4.527 -0.001 0.000 0.329 205 F C 0.250 175.807 175.800 -0.405 0.000 1.091 205 F CA -0.826 57.019 58.000 -0.258 0.000 0.972 205 F CB 1.616 40.684 39.000 0.112 0.000 1.150 205 F HN 0.397 nan 8.300 nan 0.000 0.467 206 R N 1.882 122.417 120.500 0.059 0.000 2.566 206 R HA 0.605 4.945 4.340 -0.001 0.000 0.271 206 R C -2.140 174.202 176.300 0.070 0.000 1.071 206 R CA -0.515 55.575 56.100 -0.015 0.000 0.915 206 R CB 1.786 32.012 30.300 -0.124 0.000 1.228 206 R HN 0.883 nan 8.270 nan 0.000 0.449 207 c N 5.493 123.994 118.600 -0.165 0.000 2.301 207 c HA 0.493 5.062 4.570 -0.001 0.000 0.323 207 c C -0.532 173.408 174.090 -0.251 0.000 1.265 207 c CA -0.289 55.755 56.329 -0.475 0.000 1.503 207 c CB 0.844 42.837 42.510 -0.862 0.000 2.195 207 c HN 0.918 nan 8.230 nan 0.000 0.477 208 Q N 4.430 124.150 119.800 -0.133 0.000 2.345 208 Q HA 0.829 5.169 4.340 -0.001 0.000 0.268 208 Q C -1.767 174.174 176.000 -0.098 0.000 1.054 208 Q CA -0.775 54.975 55.803 -0.088 0.000 0.835 208 Q CB 1.975 30.684 28.738 -0.049 0.000 1.339 208 Q HN 0.500 nan 8.270 nan 0.000 0.447 209 V N 2.357 122.203 119.914 -0.112 0.000 2.409 209 V HA 0.206 4.325 4.120 -0.001 0.000 0.290 209 V C -0.798 175.222 176.094 -0.123 0.000 1.017 209 V CA -0.689 61.533 62.300 -0.130 0.000 0.841 209 V CB 1.359 33.079 31.823 -0.172 0.000 1.003 209 V HN 0.867 nan 8.190 nan 0.000 0.426 210 Q N 4.165 123.888 119.800 -0.128 0.000 2.279 210 Q HA 0.490 4.829 4.340 -0.001 0.000 0.256 210 Q C -1.330 174.486 176.000 -0.308 0.000 0.937 210 Q CA 0.042 55.712 55.803 -0.223 0.000 0.933 210 Q CB 1.167 29.779 28.738 -0.210 0.000 1.189 210 Q HN 0.603 nan 8.270 nan 0.000 0.417 211 F N 4.559 124.200 119.950 -0.515 0.000 2.495 211 F HA 0.507 5.034 4.527 -0.001 0.000 0.327 211 F C -1.737 173.696 175.800 -0.612 0.000 1.103 211 F CA -0.929 56.798 58.000 -0.455 0.000 0.949 211 F CB 1.073 39.923 39.000 -0.250 0.000 1.142 211 F HN 0.566 nan 8.300 nan 0.000 0.457 212 Y N 5.223 124.886 120.300 -1.060 0.000 2.402 212 Y HA 0.580 5.129 4.550 -0.001 0.000 0.332 212 Y C 0.568 175.809 175.900 -1.098 0.000 0.960 212 Y CA -0.217 57.387 58.100 -0.826 0.000 1.228 212 Y CB 1.331 39.417 38.460 -0.624 0.000 1.120 212 Y HN 0.794 nan 8.280 nan 0.000 0.491 213 G N 2.303 110.690 108.800 -0.688 0.000 3.364 213 G HA2 0.452 4.412 3.960 -0.001 0.000 0.191 213 G HA3 0.452 4.412 3.960 -0.001 0.000 0.191 213 G C -0.642 174.229 174.900 -0.050 0.000 1.352 213 G CA -0.869 44.034 45.100 -0.329 0.000 0.758 213 G HN 0.367 nan 8.290 nan 0.000 0.730 214 L N 1.593 122.814 121.223 -0.002 0.000 2.395 214 L HA 0.352 4.692 4.340 -0.001 0.000 0.269 214 L C 0.269 177.134 176.870 -0.008 0.000 1.133 214 L CA -0.403 54.436 54.840 -0.003 0.000 0.812 214 L CB 1.406 43.438 42.059 -0.045 0.000 1.125 214 L HN 0.219 nan 8.230 nan 0.000 0.452 215 S N 1.037 116.745 115.700 0.012 0.000 2.510 215 S HA -0.019 4.450 4.470 -0.001 0.000 0.279 215 S C 0.977 175.579 174.600 0.003 0.000 1.284 215 S CA -0.417 57.790 58.200 0.012 0.000 1.059 215 S CB 1.241 64.453 63.200 0.020 0.000 0.901 215 S HN 0.644 nan 8.310 nan 0.000 0.491 216 E N 3.634 123.831 120.200 -0.004 0.000 2.197 216 E HA -0.267 4.082 4.350 -0.001 0.000 0.205 216 E C 0.560 177.164 176.600 0.006 0.000 1.029 216 E CA 1.875 58.270 56.400 -0.009 0.000 0.828 216 E CB -0.175 29.522 29.700 -0.004 0.000 0.737 216 E HN 0.619 nan 8.360 nan 0.000 0.464 217 N N 0.971 119.681 118.700 0.015 0.000 2.362 217 N HA 0.056 4.796 4.740 -0.001 0.000 0.211 217 N C -0.984 174.549 175.510 0.039 0.000 1.170 217 N CA 0.228 53.293 53.050 0.025 0.000 0.828 217 N CB 0.209 38.708 38.487 0.020 0.000 1.034 217 N HN 0.132 nan 8.380 nan 0.000 0.475 218 D N 0.507 120.935 120.400 0.047 0.000 2.264 218 D HA 0.036 4.675 4.640 -0.001 0.000 0.249 218 D C 0.288 176.659 176.300 0.118 0.000 1.070 218 D CA -0.315 53.730 54.000 0.074 0.000 0.912 218 D CB 1.039 41.885 40.800 0.076 0.000 1.193 218 D HN 0.177 nan 8.370 nan 0.000 0.427 219 E N 1.322 121.599 120.200 0.127 0.000 2.392 219 E HA 0.143 4.492 4.350 -0.001 0.000 0.264 219 E C -1.009 175.761 176.600 0.284 0.000 1.024 219 E CA -0.259 56.231 56.400 0.149 0.000 0.903 219 E CB 0.833 30.588 29.700 0.093 0.000 0.963 219 E HN 0.403 nan 8.360 nan 0.000 0.432 220 W N 3.510 124.811 121.300 0.002 0.000 3.818 220 W HA 0.173 4.833 4.660 -0.001 0.000 0.283 220 W C -1.905 174.611 176.519 -0.005 0.000 1.265 220 W CA -0.436 56.906 57.345 -0.004 0.000 1.226 220 W CB 1.530 30.989 29.460 -0.002 0.000 1.281 220 W HN 0.603 nan 8.180 nan 0.000 0.539 221 T N 2.380 116.514 114.554 -0.700 0.000 3.337 221 T HA 0.380 4.730 4.350 -0.001 0.000 0.321 221 T C -1.048 173.256 174.700 -0.661 0.000 0.852 221 T CA -0.538 61.274 62.100 -0.481 0.000 1.242 221 T CB 1.100 69.824 68.868 -0.240 0.000 0.979 221 T HN 0.327 nan 8.240 nan 0.000 0.508 222 Q N 1.307 120.703 119.800 -0.674 0.000 2.320 222 Q HA 0.262 4.602 4.340 -0.001 0.000 0.272 222 Q C -1.573 174.396 176.000 -0.052 0.000 1.023 222 Q CA -0.612 54.943 55.803 -0.412 0.000 0.855 222 Q CB 2.453 30.809 28.738 -0.637 0.000 1.367 222 Q HN 0.542 nan 8.270 nan 0.000 0.406 223 D N 2.882 123.276 120.400 -0.011 0.000 2.541 223 D HA 0.126 4.766 4.640 -0.001 0.000 0.231 223 D C -0.024 176.347 176.300 0.119 0.000 1.163 223 D CA 0.601 54.636 54.000 0.057 0.000 1.077 223 D CB 0.128 40.946 40.800 0.031 0.000 1.110 223 D HN 0.114 nan 8.370 nan 0.000 0.499 224 R N 1.028 121.654 120.500 0.211 0.000 2.907 224 R HA 0.372 4.712 4.340 -0.001 0.000 0.246 224 R C -1.662 174.829 176.300 0.318 0.000 1.082 224 R CA -0.630 55.625 56.100 0.259 0.000 1.003 224 R CB 0.738 31.228 30.300 0.318 0.000 1.261 224 R HN 0.152 nan 8.270 nan 0.000 0.474 225 A N 4.259 127.170 122.820 0.152 0.000 2.522 225 A HA 0.100 4.420 4.320 -0.001 0.000 0.256 225 A C 0.340 177.824 177.584 -0.167 0.000 1.086 225 A CA 0.218 52.277 52.037 0.038 0.000 0.763 225 A CB -0.002 18.997 19.000 -0.002 0.000 1.024 225 A HN 0.629 nan 8.150 nan 0.000 0.502 226 K N 4.823 125.005 120.400 -0.363 0.000 2.365 226 K HA -0.024 4.296 4.320 -0.001 0.000 0.268 226 K C -1.768 174.437 176.600 -0.658 0.000 1.173 226 K CA -0.694 54.998 56.287 -0.992 0.000 1.204 226 K CB 0.332 32.476 32.500 -0.595 0.000 0.832 226 K HN 0.453 nan 8.250 nan 0.000 0.481 227 P HA -0.071 nan 4.420 nan 0.000 0.251 227 P C 0.069 177.334 177.300 -0.058 0.000 1.624 227 P CA 0.006 62.916 63.100 -0.317 0.000 0.907 227 P CB -0.602 30.911 31.700 -0.312 0.000 1.867 228 V N -1.883 117.974 119.914 -0.096 0.000 3.133 228 V HA 0.285 4.404 4.120 -0.001 0.000 0.305 228 V C 0.629 176.774 176.094 0.084 0.000 1.084 228 V CA -0.351 61.935 62.300 -0.024 0.000 1.089 228 V CB -0.380 31.403 31.823 -0.066 0.000 1.073 228 V HN 0.073 nan 8.190 nan 0.000 0.477 229 T N 4.587 119.133 114.554 -0.013 0.000 2.933 229 T HA 0.363 4.712 4.350 -0.001 0.000 0.306 229 T C 0.047 174.715 174.700 -0.054 0.000 1.045 229 T CA 0.790 62.826 62.100 -0.106 0.000 1.143 229 T CB -0.264 68.525 68.868 -0.132 0.000 1.003 229 T HN 1.126 nan 8.240 nan 0.000 0.540 230 Q N 1.661 121.424 119.800 -0.062 0.000 2.919 230 Q HA 0.572 4.912 4.340 -0.001 0.000 0.323 230 Q C -1.904 174.043 176.000 -0.089 0.000 0.829 230 Q CA -1.026 54.743 55.803 -0.056 0.000 0.803 230 Q CB 0.968 29.704 28.738 -0.004 0.000 1.423 230 Q HN 0.525 nan 8.270 nan 0.000 0.478 231 I N 1.214 121.734 120.570 -0.083 0.000 2.465 231 I HA 0.580 4.750 4.170 -0.001 0.000 0.291 231 I C -1.059 175.008 176.117 -0.082 0.000 1.014 231 I CA -1.260 59.983 61.300 -0.094 0.000 1.093 231 I CB 2.283 40.220 38.000 -0.104 0.000 1.267 231 I HN 0.397 nan 8.210 nan 0.000 0.431 232 V N 4.742 124.602 119.914 -0.089 0.000 2.483 232 V HA 0.537 4.656 4.120 -0.001 0.000 0.297 232 V C -0.371 175.668 176.094 -0.092 0.000 1.027 232 V CA -0.418 61.831 62.300 -0.085 0.000 0.855 232 V CB 1.775 33.544 31.823 -0.091 0.000 0.995 232 V HN 0.875 nan 8.190 nan 0.000 0.424 233 S N 3.181 118.832 115.700 -0.081 0.000 2.569 233 S HA 0.974 5.444 4.470 -0.001 0.000 0.280 233 S C -0.589 173.971 174.600 -0.067 0.000 1.111 233 S CA -0.500 57.646 58.200 -0.090 0.000 0.887 233 S CB 2.356 65.497 63.200 -0.099 0.000 1.095 233 S HN 1.327 nan 8.310 nan 0.000 0.476 234 A N 1.387 124.160 122.820 -0.079 0.000 2.413 234 A HA 0.911 5.231 4.320 -0.001 0.000 0.307 234 A C -0.458 177.106 177.584 -0.033 0.000 1.087 234 A CA -0.837 51.170 52.037 -0.049 0.000 0.750 234 A CB 1.318 20.276 19.000 -0.071 0.000 1.296 234 A HN 1.013 nan 8.150 nan 0.000 0.423 235 E N -0.014 120.202 120.200 0.027 0.000 2.433 235 E HA 0.829 5.178 4.350 -0.001 0.000 0.273 235 E C -0.756 175.922 176.600 0.130 0.000 0.950 235 E CA -1.036 55.387 56.400 0.038 0.000 0.796 235 E CB 2.137 31.855 29.700 0.030 0.000 1.330 235 E HN 1.262 nan 8.360 nan 0.000 0.455 236 A N 0.304 123.205 122.820 0.134 0.000 2.606 236 A HA 0.637 4.957 4.320 -0.001 0.000 0.293 236 A C -2.267 175.471 177.584 0.256 0.000 1.082 236 A CA -0.869 51.351 52.037 0.304 0.000 0.685 236 A CB 0.998 20.218 19.000 0.367 0.000 1.284 236 A HN 0.575 nan 8.150 nan 0.000 0.408 237 W N 0.249 121.707 121.300 0.262 0.000 2.761 237 W HA 0.580 5.240 4.660 -0.001 0.000 0.340 237 W C 0.760 177.144 176.519 -0.225 0.000 1.072 237 W CA 0.102 57.541 57.345 0.156 0.000 1.215 237 W CB 1.917 31.434 29.460 0.095 0.000 1.420 237 W HN 1.118 nan 8.180 nan 0.000 0.519 238 G N 1.965 110.740 108.800 -0.041 0.000 2.554 238 G HA2 0.479 4.439 3.960 -0.001 0.000 0.238 238 G HA3 0.479 4.439 3.960 -0.001 0.000 0.238 238 G C -0.512 174.078 174.900 -0.517 0.000 1.259 238 G CA -0.482 44.237 45.100 -0.635 0.000 0.843 238 G HN 0.475 nan 8.290 nan 0.000 0.582 239 R N 0.460 120.514 120.500 -0.742 0.000 2.621 239 R HA 0.495 4.835 4.340 -0.001 0.000 0.284 239 R C -0.340 175.845 176.300 -0.191 0.000 0.998 239 R CA -0.842 55.077 56.100 -0.302 0.000 0.895 239 R CB 2.270 32.495 30.300 -0.124 0.000 1.195 239 R HN 0.538 nan 8.270 nan 0.000 0.450 240 A N 3.788 126.556 122.820 -0.086 0.000 3.118 240 A HA 0.141 4.461 4.320 -0.001 0.000 0.256 240 A C 0.035 177.630 177.584 0.017 0.000 1.667 240 A CA -0.150 51.870 52.037 -0.028 0.000 1.338 240 A CB -1.004 17.982 19.000 -0.024 0.000 1.127 240 A HN 0.892 nan 8.150 nan 0.000 0.634 241 D N 0.000 120.435 120.400 0.058 0.000 6.856 241 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 241 D CA 0.000 54.062 54.000 0.103 0.000 0.868 241 D CB 0.000 40.860 40.800 0.100 0.000 0.688 241 D HN 0.000 nan 8.370 nan 0.000 0.683