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 2jcc_1_H DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEALRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.824 174.900 -0.127 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 S N 0.893 116.446 115.700 -0.245 0.000 2.603 2 S HA 0.685 5.154 4.470 -0.002 0.000 0.268 2 S C -0.692 173.560 174.600 -0.579 0.000 1.317 2 S CA -0.187 57.873 58.200 -0.234 0.000 1.012 2 S CB 0.456 63.571 63.200 -0.142 0.000 0.926 2 S HN 0.505 nan 8.310 nan 0.000 0.539 3 H N -0.102 118.939 119.070 -0.049 0.000 3.016 3 H HA 0.547 5.102 4.556 -0.002 0.000 0.362 3 H C -0.826 174.467 175.328 -0.059 0.000 1.233 3 H CA -0.660 55.340 56.048 -0.081 0.000 1.124 3 H CB 1.882 31.528 29.762 -0.192 0.000 1.850 3 H HN 0.695 nan 8.280 nan 0.000 0.549 4 S N 1.206 116.972 115.700 0.111 0.000 2.564 4 S HA 0.638 5.107 4.470 -0.002 0.000 0.274 4 S C -0.682 173.993 174.600 0.125 0.000 1.124 4 S CA -0.943 57.316 58.200 0.098 0.000 0.869 4 S CB 2.831 66.081 63.200 0.084 0.000 1.105 4 S HN 0.593 nan 8.310 nan 0.000 0.472 5 M N 2.246 121.930 119.600 0.140 0.000 2.393 5 M HA 0.641 5.120 4.480 -0.002 0.000 0.316 5 M C -1.390 174.992 176.300 0.137 0.000 1.087 5 M CA -0.398 55.004 55.300 0.170 0.000 0.937 5 M CB 1.475 34.185 32.600 0.184 0.000 1.668 5 M HN 0.789 nan 8.290 nan 0.000 0.438 6 R N 3.386 123.929 120.500 0.072 0.000 2.651 6 R HA 0.439 4.778 4.340 -0.002 0.000 0.278 6 R C -2.104 173.989 176.300 -0.345 0.000 1.010 6 R CA -0.637 55.391 56.100 -0.121 0.000 0.896 6 R CB 1.959 32.147 30.300 -0.186 0.000 1.211 6 R HN 0.691 nan 8.270 nan 0.000 0.456 7 Y N 1.170 121.254 120.300 -0.360 0.000 2.429 7 Y HA 0.534 5.082 4.550 -0.002 0.000 0.342 7 Y C -0.306 175.028 175.900 -0.944 0.000 1.004 7 Y CA -0.621 57.139 58.100 -0.565 0.000 1.075 7 Y CB 1.592 39.642 38.460 -0.683 0.000 1.214 7 Y HN 0.369 nan 8.280 nan 0.000 0.455 8 F N 3.135 122.722 119.950 -0.606 0.000 2.518 8 F HA 0.583 5.109 4.527 -0.002 0.000 0.323 8 F C -1.248 174.114 175.800 -0.730 0.000 1.129 8 F CA -1.126 56.586 58.000 -0.481 0.000 0.920 8 F CB 1.174 40.047 39.000 -0.211 0.000 1.160 8 F HN 0.197 nan 8.300 nan 0.000 0.440 9 F N 0.895 120.885 119.950 0.068 0.000 2.518 9 F HA 0.652 5.178 4.527 -0.002 0.000 0.323 9 F C -0.106 175.668 175.800 -0.043 0.000 1.129 9 F CA -0.842 57.143 58.000 -0.025 0.000 0.920 9 F CB 2.267 41.324 39.000 0.095 0.000 1.160 9 F HN 0.237 nan 8.300 nan 0.000 0.440 10 T N 1.236 115.820 114.554 0.050 0.000 2.861 10 T HA 0.584 4.933 4.350 -0.002 0.000 0.287 10 T C -0.998 173.775 174.700 0.121 0.000 1.003 10 T CA -0.911 61.231 62.100 0.069 0.000 0.977 10 T CB 1.847 70.730 68.868 0.024 0.000 0.996 10 T HN 0.512 nan 8.240 nan 0.000 0.448 11 S N 1.854 117.678 115.700 0.207 0.000 2.619 11 S HA 0.677 5.146 4.470 -0.002 0.000 0.280 11 S C -1.343 173.384 174.600 0.213 0.000 1.150 11 S CA -0.542 57.838 58.200 0.300 0.000 0.978 11 S CB 0.795 64.264 63.200 0.447 0.000 1.041 11 S HN 0.501 nan 8.310 nan 0.000 0.485 12 V N 4.603 124.627 119.914 0.183 0.000 2.443 12 V HA 0.507 4.626 4.120 -0.002 0.000 0.293 12 V C 0.322 176.494 176.094 0.130 0.000 1.021 12 V CA -0.856 61.523 62.300 0.131 0.000 0.848 12 V CB 1.525 33.396 31.823 0.081 0.000 0.998 12 V HN 0.977 nan 8.190 nan 0.000 0.424 13 S N 5.479 121.261 115.700 0.137 0.000 2.562 13 S HA 0.428 4.897 4.470 -0.002 0.000 0.281 13 S C 0.066 174.717 174.600 0.086 0.000 1.333 13 S CA -0.365 57.911 58.200 0.126 0.000 1.052 13 S CB 0.506 63.803 63.200 0.162 0.000 0.884 13 S HN 0.714 nan 8.310 nan 0.000 0.506 14 R N 2.928 123.472 120.500 0.074 0.000 2.564 14 R HA 0.271 4.610 4.340 -0.002 0.000 0.282 14 R C -2.330 173.997 176.300 0.046 0.000 1.573 14 R CA -1.666 54.464 56.100 0.051 0.000 1.588 14 R CB 0.828 31.156 30.300 0.047 0.000 1.154 14 R HN 0.511 nan 8.270 nan 0.000 0.606 15 P HA -0.130 nan 4.420 nan 0.000 0.227 15 P C 0.941 178.260 177.300 0.031 0.000 1.145 15 P CA 1.006 64.133 63.100 0.044 0.000 0.769 15 P CB 0.314 32.042 31.700 0.046 0.000 0.769 16 G N -0.299 108.516 108.800 0.026 0.000 3.523 16 G HA2 0.103 4.062 3.960 -0.002 0.000 0.270 16 G HA3 0.103 4.062 3.960 -0.002 0.000 0.270 16 G C 0.821 175.733 174.900 0.020 0.000 1.134 16 G CA -0.237 44.875 45.100 0.020 0.000 0.825 16 G HN 0.376 nan 8.290 nan 0.000 0.534 17 R N -3.099 117.416 120.500 0.025 0.000 2.320 17 R HA 0.224 4.563 4.340 -0.002 0.000 0.218 17 R C 1.261 177.578 176.300 0.028 0.000 0.694 17 R CA 0.648 56.762 56.100 0.024 0.000 0.936 17 R CB -0.508 29.806 30.300 0.023 0.000 1.574 17 R HN 0.610 nan 8.270 nan 0.000 0.463 18 G N 0.519 109.339 108.800 0.033 0.000 2.179 18 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 18 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 18 G C -0.382 174.541 174.900 0.038 0.000 0.977 18 G CA 0.649 45.769 45.100 0.033 0.000 0.641 18 G HN 0.344 nan 8.290 nan 0.000 0.533 19 E N 0.683 120.910 120.200 0.046 0.000 2.234 19 E HA 0.471 4.820 4.350 -0.002 0.000 0.266 19 E C -2.716 173.930 176.600 0.076 0.000 0.877 19 E CA -1.803 54.631 56.400 0.057 0.000 0.758 19 E CB 2.616 32.348 29.700 0.054 0.000 1.170 19 E HN 0.160 nan 8.360 nan 0.000 0.415 20 P HA 0.277 nan 4.420 nan 0.000 0.276 20 P C -0.336 177.060 177.300 0.159 0.000 1.244 20 P CA -0.700 62.477 63.100 0.128 0.000 0.801 20 P CB 0.726 32.518 31.700 0.153 0.000 1.006 21 R N 1.694 122.290 120.500 0.160 0.000 2.308 21 R HA 0.491 4.830 4.340 -0.002 0.000 0.305 21 R C -1.484 174.983 176.300 0.278 0.000 1.053 21 R CA -0.149 56.053 56.100 0.171 0.000 0.957 21 R CB -0.549 29.814 30.300 0.104 0.000 1.022 21 R HN 0.413 nan 8.270 nan 0.000 0.461 22 F N 5.818 125.852 119.950 0.141 0.000 2.529 22 F HA 0.596 5.122 4.527 -0.002 0.000 0.320 22 F C -1.249 174.678 175.800 0.213 0.000 1.118 22 F CA -0.958 57.172 58.000 0.216 0.000 0.915 22 F CB 1.126 40.299 39.000 0.288 0.000 1.161 22 F HN 0.410 nan 8.300 nan 0.000 0.445 23 I N 5.445 125.735 120.570 -0.467 0.000 2.533 23 I HA 0.696 4.865 4.170 -0.002 0.000 0.290 23 I C -0.971 174.843 176.117 -0.505 0.000 1.056 23 I CA -0.947 60.141 61.300 -0.354 0.000 1.057 23 I CB 1.973 39.882 38.000 -0.151 0.000 1.240 23 I HN 0.751 nan 8.210 nan 0.000 0.423 24 A N 6.015 128.670 122.820 -0.275 0.000 2.371 24 A HA 0.908 5.227 4.320 -0.002 0.000 0.311 24 A C -0.859 176.647 177.584 -0.131 0.000 1.068 24 A CA -0.596 51.314 52.037 -0.211 0.000 0.744 24 A CB 1.834 20.883 19.000 0.083 0.000 1.239 24 A HN 0.632 nan 8.150 nan 0.000 0.435 25 V N -0.527 119.281 119.914 -0.176 0.000 2.925 25 V HA 0.992 5.110 4.120 -0.002 0.000 0.311 25 V C 0.024 176.058 176.094 -0.099 0.000 1.104 25 V CA -0.140 62.081 62.300 -0.131 0.000 0.954 25 V CB 1.555 33.316 31.823 -0.103 0.000 1.022 25 V HN 1.530 nan 8.190 nan 0.000 0.427 26 G N 1.742 110.323 108.800 -0.366 0.000 2.461 26 G HA2 0.694 4.653 3.960 -0.002 0.000 0.323 26 G HA3 0.694 4.653 3.960 -0.002 0.000 0.323 26 G C -1.930 172.642 174.900 -0.547 0.000 1.229 26 G CA -0.630 44.090 45.100 -0.635 0.000 0.941 26 G HN 0.692 nan 8.290 nan 0.000 0.477 27 Y N 0.658 120.979 120.300 0.036 0.000 2.409 27 Y HA 0.476 5.024 4.550 -0.002 0.000 0.343 27 Y C -0.038 176.151 175.900 0.482 0.000 0.973 27 Y CA -0.738 57.561 58.100 0.331 0.000 1.064 27 Y CB 2.877 41.496 38.460 0.265 0.000 1.207 27 Y HN 0.339 nan 8.280 nan 0.000 0.452 28 V N 4.846 125.136 119.914 0.626 0.000 2.328 28 V HA 0.236 4.355 4.120 -0.002 0.000 0.278 28 V C -0.143 176.170 176.094 0.365 0.000 1.021 28 V CA -0.574 61.938 62.300 0.353 0.000 0.838 28 V CB 0.521 32.431 31.823 0.145 0.000 0.999 28 V HN 0.981 nan 8.190 nan 0.000 0.447 29 D N 3.337 123.908 120.400 0.285 0.000 3.927 29 D HA -0.243 4.396 4.640 -0.002 0.000 0.142 29 D C 0.625 177.091 176.300 0.277 0.000 0.830 29 D CA 1.904 56.041 54.000 0.228 0.000 1.091 29 D CB -0.333 40.607 40.800 0.233 0.000 0.495 29 D HN 0.694 nan 8.370 nan 0.000 0.489 30 D N 0.837 121.442 120.400 0.341 0.000 2.424 30 D HA 0.126 4.765 4.640 -0.002 0.000 0.220 30 D C -0.276 176.464 176.300 0.732 0.000 1.150 30 D CA 0.373 54.627 54.000 0.424 0.000 0.831 30 D CB 0.376 41.282 40.800 0.178 0.000 0.981 30 D HN 0.095 nan 8.370 nan 0.000 0.500 31 T N 0.847 115.806 114.554 0.676 0.000 2.770 31 T HA 0.176 4.525 4.350 -0.002 0.000 0.283 31 T C 0.083 174.973 174.700 0.317 0.000 0.988 31 T CA -0.561 61.841 62.100 0.503 0.000 0.957 31 T CB 2.555 71.704 68.868 0.467 0.000 0.930 31 T HN -0.058 nan 8.240 nan 0.000 0.443 32 Q N 2.416 122.149 119.800 -0.110 0.000 2.313 32 Q HA 0.261 4.600 4.340 -0.002 0.000 0.266 32 Q C -0.153 175.732 176.000 -0.192 0.000 0.989 32 Q CA -0.130 55.325 55.803 -0.581 0.000 0.890 32 Q CB 0.294 28.613 28.738 -0.699 0.000 1.200 32 Q HN 0.854 nan 8.270 nan 0.000 0.396 33 F N 2.652 122.414 119.950 -0.313 0.000 2.778 33 F HA 0.303 4.828 4.527 -0.002 0.000 0.314 33 F C -0.315 175.348 175.800 -0.227 0.000 1.073 33 F CA -0.406 57.373 58.000 -0.367 0.000 1.218 33 F CB 0.374 39.078 39.000 -0.492 0.000 1.037 33 F HN 0.185 nan 8.300 nan 0.000 0.594 34 V N 0.643 120.165 119.914 -0.654 0.000 3.007 34 V HA 0.858 4.977 4.120 -0.002 0.000 0.311 34 V C -0.900 175.056 176.094 -0.231 0.000 1.120 34 V CA -1.179 60.953 62.300 -0.280 0.000 0.980 34 V CB 1.949 33.692 31.823 -0.133 0.000 1.033 34 V HN 0.588 nan 8.190 nan 0.000 0.429 35 R N 2.161 122.623 120.500 -0.064 0.000 2.740 35 R HA 0.854 5.193 4.340 -0.002 0.000 0.273 35 R C -2.096 174.280 176.300 0.127 0.000 0.998 35 R CA -0.623 55.459 56.100 -0.029 0.000 0.900 35 R CB 2.139 32.389 30.300 -0.085 0.000 1.223 35 R HN 0.853 nan 8.270 nan 0.000 0.466 36 F N 1.371 121.310 119.950 -0.019 0.000 2.569 36 F HA 0.486 5.012 4.527 -0.002 0.000 0.312 36 F C -1.614 174.204 175.800 0.030 0.000 1.109 36 F CA -0.687 57.341 58.000 0.046 0.000 0.919 36 F CB 2.427 41.515 39.000 0.146 0.000 1.211 36 F HN 0.749 nan 8.300 nan 0.000 0.446 37 D N 2.441 122.417 120.400 -0.707 0.000 2.686 37 D HA 0.178 4.817 4.640 -0.002 0.000 0.249 37 D C 0.515 176.462 176.300 -0.588 0.000 1.260 37 D CA -0.027 53.716 54.000 -0.427 0.000 0.910 37 D CB 1.999 42.652 40.800 -0.245 0.000 1.323 37 D HN 0.506 nan 8.370 nan 0.000 0.561 38 S N 2.467 118.061 115.700 -0.177 0.000 2.465 38 S HA -0.191 4.278 4.470 -0.002 0.000 0.241 38 S C 1.036 175.609 174.600 -0.044 0.000 1.000 38 S CA 1.044 59.251 58.200 0.012 0.000 0.964 38 S CB 0.047 63.416 63.200 0.282 0.000 0.763 38 S HN 0.409 nan 8.310 nan 0.000 0.512 39 D N 1.497 121.851 120.400 -0.077 0.000 2.354 39 D HA 0.447 5.085 4.640 -0.002 0.000 0.209 39 D C 0.744 176.991 176.300 -0.087 0.000 1.015 39 D CA 0.570 54.537 54.000 -0.055 0.000 0.867 39 D CB 0.227 41.007 40.800 -0.033 0.000 0.933 39 D HN 0.605 nan 8.370 nan 0.000 0.520 40 A N 0.238 122.966 122.820 -0.154 0.000 2.407 40 A HA 0.523 4.842 4.320 -0.002 0.000 0.248 40 A C 1.483 179.002 177.584 -0.108 0.000 1.082 40 A CA 0.300 52.251 52.037 -0.142 0.000 0.785 40 A CB 0.671 19.554 19.000 -0.196 0.000 1.020 40 A HN 0.160 nan 8.150 nan 0.000 0.489 41 A N 1.472 124.248 122.820 -0.073 0.000 2.067 41 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 41 A C 2.326 179.887 177.584 -0.037 0.000 1.158 41 A CA 2.080 54.089 52.037 -0.046 0.000 0.661 41 A CB -0.814 18.164 19.000 -0.037 0.000 0.801 41 A HN 1.633 nan 8.150 nan 0.000 0.452 42 S N -1.819 113.850 115.700 -0.053 0.000 2.406 42 S HA -0.133 4.335 4.470 -0.002 0.000 0.228 42 S C 0.905 175.515 174.600 0.017 0.000 1.020 42 S CA 1.054 59.238 58.200 -0.027 0.000 0.965 42 S CB -0.250 62.924 63.200 -0.044 0.000 0.798 42 S HN 0.494 nan 8.310 nan 0.000 0.488 43 Q N 0.475 120.280 119.800 0.009 0.000 2.457 43 Q HA -0.137 4.202 4.340 -0.002 0.000 0.283 43 Q C -0.453 175.741 176.000 0.324 0.000 1.234 43 Q CA 1.065 56.949 55.803 0.136 0.000 0.877 43 Q CB -1.626 27.191 28.738 0.132 0.000 1.250 43 Q HN 0.769 nan 8.270 nan 0.000 0.481 44 R N -0.823 119.861 120.500 0.305 0.000 2.774 44 R HA 0.524 4.863 4.340 -0.002 0.000 0.272 44 R C -0.162 176.418 176.300 0.467 0.000 1.000 44 R CA -1.296 55.023 56.100 0.364 0.000 0.906 44 R CB 0.845 31.247 30.300 0.170 0.000 1.227 44 R HN 0.097 nan 8.270 nan 0.000 0.468 45 M N 2.236 122.099 119.600 0.439 0.000 2.356 45 M HA 0.052 4.530 4.480 -0.002 0.000 0.348 45 M C -0.736 175.738 176.300 0.289 0.000 1.595 45 M CA 1.057 56.608 55.300 0.419 0.000 1.095 45 M CB 0.144 32.960 32.600 0.360 0.000 1.963 45 M HN 0.336 nan 8.290 nan 0.000 0.459 46 E N 7.408 127.709 120.200 0.168 0.000 2.191 46 E HA 0.455 4.803 4.350 -0.002 0.000 0.278 46 E C -2.419 174.177 176.600 -0.007 0.000 0.972 46 E CA -2.050 54.333 56.400 -0.029 0.000 0.804 46 E CB 0.833 30.494 29.700 -0.065 0.000 1.110 46 E HN 0.486 nan 8.360 nan 0.000 0.394 47 P HA 0.116 nan 4.420 nan 0.000 0.275 47 P C -0.258 176.979 177.300 -0.105 0.000 1.227 47 P CA -0.267 62.816 63.100 -0.027 0.000 0.781 47 P CB 1.011 32.619 31.700 -0.154 0.000 0.906 48 R N 0.750 121.171 120.500 -0.131 0.000 2.549 48 R HA 0.460 4.799 4.340 -0.002 0.000 0.361 48 R C 0.116 176.283 176.300 -0.221 0.000 0.969 48 R CA -0.228 55.770 56.100 -0.170 0.000 1.158 48 R CB 0.979 31.174 30.300 -0.175 0.000 1.456 48 R HN 0.528 nan 8.270 nan 0.000 0.540 49 A N 1.295 123.908 122.820 -0.345 0.000 2.401 49 A HA 0.635 4.954 4.320 -0.002 0.000 0.310 49 A C -2.178 175.095 177.584 -0.518 0.000 1.075 49 A CA -1.366 50.350 52.037 -0.535 0.000 0.746 49 A CB 1.820 20.151 19.000 -1.115 0.000 1.277 49 A HN -0.193 nan 8.150 nan 0.000 0.425 50 P HA -0.070 nan 4.420 nan 0.000 0.223 50 P C 1.144 178.391 177.300 -0.088 0.000 1.151 50 P CA 1.007 64.017 63.100 -0.150 0.000 0.787 50 P CB -0.007 31.682 31.700 -0.018 0.000 0.788 51 W N -1.547 119.767 121.300 0.024 0.000 2.770 51 W HA 0.221 4.880 4.660 -0.002 0.000 0.256 51 W C 1.074 177.604 176.519 0.018 0.000 1.291 51 W CA -0.195 57.158 57.345 0.014 0.000 1.396 51 W CB -1.156 28.297 29.460 -0.010 0.000 1.114 51 W HN -0.134 nan 8.180 nan 0.000 0.637 52 I N 1.994 122.418 120.570 -0.243 0.000 3.059 52 I HA -0.090 4.079 4.170 -0.002 0.000 0.270 52 I C 2.152 178.401 176.117 0.219 0.000 1.238 52 I CA 1.106 62.367 61.300 -0.066 0.000 1.478 52 I CB -0.287 37.582 38.000 -0.218 0.000 1.097 52 I HN -0.101 nan 8.210 nan 0.000 0.455 53 E N 0.163 120.447 120.200 0.141 0.000 2.204 53 E HA -0.282 4.067 4.350 -0.002 0.000 0.195 53 E C 1.747 178.483 176.600 0.226 0.000 0.990 53 E CA 1.167 57.674 56.400 0.179 0.000 0.821 53 E CB -0.194 29.529 29.700 0.039 0.000 0.750 53 E HN 0.710 nan 8.360 nan 0.000 0.477 54 Q N 1.037 120.946 119.800 0.183 0.000 2.482 54 Q HA -0.003 4.336 4.340 -0.002 0.000 0.209 54 Q C 0.106 176.199 176.000 0.155 0.000 0.961 54 Q CA 0.393 56.290 55.803 0.156 0.000 0.945 54 Q CB 0.108 28.921 28.738 0.125 0.000 1.012 54 Q HN 0.048 nan 8.270 nan 0.000 0.515 55 E N 1.655 121.954 120.200 0.166 0.000 2.373 55 E HA 0.197 4.546 4.350 -0.002 0.000 0.267 55 E C 0.234 177.013 176.600 0.299 0.000 1.032 55 E CA 0.412 56.837 56.400 0.042 0.000 0.889 55 E CB 0.966 30.364 29.700 -0.503 0.000 0.984 55 E HN 0.369 nan 8.360 nan 0.000 0.425 56 G N 2.167 111.094 108.800 0.211 0.000 2.563 56 G HA2 0.201 4.160 3.960 -0.002 0.000 0.283 56 G HA3 0.201 4.160 3.960 -0.002 0.000 0.283 56 G C -1.697 173.445 174.900 0.403 0.000 1.309 56 G CA -0.907 44.362 45.100 0.282 0.000 1.022 56 G HN 0.284 nan 8.290 nan 0.000 0.501 57 P HA 0.018 nan 4.420 nan 0.000 0.221 57 P C 1.346 178.791 177.300 0.242 0.000 1.150 57 P CA 0.960 64.254 63.100 0.324 0.000 0.800 57 P CB 0.317 32.138 31.700 0.201 0.000 0.787 58 E N -1.495 118.814 120.200 0.181 0.000 2.077 58 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 58 E C 1.909 178.577 176.600 0.115 0.000 0.989 58 E CA 1.010 57.488 56.400 0.130 0.000 0.800 58 E CB -0.638 29.128 29.700 0.109 0.000 0.746 58 E HN 0.255 nan 8.360 nan 0.000 0.452 59 Y N -0.589 119.693 120.300 -0.031 0.000 2.145 59 Y HA -0.250 4.299 4.550 -0.002 0.000 0.286 59 Y C 1.574 177.347 175.900 -0.212 0.000 1.145 59 Y CA 1.729 59.719 58.100 -0.183 0.000 1.148 59 Y CB -0.327 37.912 38.460 -0.367 0.000 0.981 59 Y HN 0.101 nan 8.280 nan 0.000 0.507 60 W N 0.569 121.953 121.300 0.139 0.000 2.409 60 W HA -0.114 4.545 4.660 -0.002 0.000 0.299 60 W C 2.157 178.665 176.519 -0.018 0.000 1.203 60 W CA 0.945 58.316 57.345 0.042 0.000 1.298 60 W CB -0.382 29.156 29.460 0.130 0.000 1.127 60 W HN 0.013 nan 8.180 nan 0.000 0.528 61 D N -0.305 120.212 120.400 0.195 0.000 2.117 61 D HA -0.137 4.501 4.640 -0.002 0.000 0.197 61 D C 2.383 178.695 176.300 0.020 0.000 0.987 61 D CA 1.866 55.927 54.000 0.102 0.000 0.829 61 D CB -1.116 39.740 40.800 0.094 0.000 0.961 61 D HN 0.200 nan 8.370 nan 0.000 0.460 62 G N 1.089 109.870 108.800 -0.030 0.000 2.459 62 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 62 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 62 G C 1.514 176.334 174.900 -0.132 0.000 1.183 62 G CA 0.597 45.650 45.100 -0.078 0.000 0.776 62 G HN 0.163 nan 8.290 nan 0.000 0.552 63 E N 0.490 120.541 120.200 -0.248 0.000 2.106 63 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 63 E C 2.799 179.320 176.600 -0.131 0.000 0.984 63 E CA 1.346 57.595 56.400 -0.252 0.000 0.806 63 E CB -0.867 28.573 29.700 -0.434 0.000 0.750 63 E HN 0.358 nan 8.360 nan 0.000 0.458 64 T N 2.174 116.700 114.554 -0.046 0.000 2.684 64 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 64 T C 1.972 176.604 174.700 -0.114 0.000 1.036 64 T CA 1.983 64.057 62.100 -0.042 0.000 1.148 64 T CB -0.230 68.678 68.868 0.068 0.000 0.863 64 T HN 0.349 nan 8.240 nan 0.000 0.436 65 R N 1.569 122.026 120.500 -0.072 0.000 2.073 65 R HA 0.059 4.397 4.340 -0.002 0.000 0.229 65 R C 2.221 178.469 176.300 -0.087 0.000 1.120 65 R CA 1.171 57.227 56.100 -0.073 0.000 0.967 65 R CB -0.331 29.945 30.300 -0.040 0.000 0.862 65 R HN 0.249 nan 8.270 nan 0.000 0.436 66 K N 0.784 121.141 120.400 -0.071 0.000 2.063 66 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 66 K C 2.115 178.723 176.600 0.013 0.000 1.048 66 K CA 1.601 57.880 56.287 -0.013 0.000 0.928 66 K CB -0.278 32.212 32.500 -0.018 0.000 0.713 66 K HN 0.064 nan 8.250 nan 0.000 0.442 67 V N 1.483 121.289 119.914 -0.180 0.000 2.548 67 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 67 V C 1.818 177.700 176.094 -0.353 0.000 1.055 67 V CA 1.660 63.788 62.300 -0.287 0.000 1.065 67 V CB -0.159 31.449 31.823 -0.359 0.000 0.681 67 V HN 0.242 nan 8.190 nan 0.000 0.462 68 K N -0.262 119.910 120.400 -0.381 0.000 2.155 68 K HA 0.017 4.335 4.320 -0.002 0.000 0.203 68 K C 2.177 178.622 176.600 -0.257 0.000 1.052 68 K CA 1.190 57.272 56.287 -0.343 0.000 0.948 68 K CB -0.278 32.089 32.500 -0.220 0.000 0.728 68 K HN 0.534 nan 8.250 nan 0.000 0.448 69 A N 0.912 123.623 122.820 -0.181 0.000 1.930 69 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 69 A C 1.710 179.121 177.584 -0.288 0.000 1.175 69 A CA 1.165 53.089 52.037 -0.189 0.000 0.627 69 A CB -0.650 18.264 19.000 -0.142 0.000 0.815 69 A HN 0.312 nan 8.150 nan 0.000 0.443 70 H N -1.006 117.815 119.070 -0.416 0.000 2.321 70 H HA -0.117 4.438 4.556 -0.002 0.000 0.300 70 H C 2.660 177.439 175.328 -0.916 0.000 1.087 70 H CA 1.556 57.233 56.048 -0.618 0.000 1.319 70 H CB -0.154 29.350 29.762 -0.430 0.000 1.379 70 H HN 0.570 nan 8.280 nan 0.000 0.501 71 S N 0.426 115.590 115.700 -0.894 0.000 2.359 71 S HA -0.247 4.222 4.470 -0.002 0.000 0.224 71 S C 2.236 176.487 174.600 -0.581 0.000 1.035 71 S CA 1.892 59.311 58.200 -1.302 0.000 1.018 71 S CB -0.114 62.447 63.200 -1.065 0.000 0.876 71 S HN 0.329 nan 8.310 nan 0.000 0.448 72 Q N 0.590 120.156 119.800 -0.389 0.000 2.084 72 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 72 Q C 2.052 177.922 176.000 -0.217 0.000 0.978 72 Q CA 2.505 58.168 55.803 -0.233 0.000 0.844 72 Q CB -1.101 27.532 28.738 -0.176 0.000 0.898 72 Q HN 0.572 nan 8.270 nan 0.000 0.426 73 T N -0.229 114.140 114.554 -0.308 0.000 2.684 73 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 73 T C 1.323 175.953 174.700 -0.118 0.000 1.036 73 T CA 1.917 63.866 62.100 -0.253 0.000 1.148 73 T CB -0.514 68.141 68.868 -0.356 0.000 0.863 73 T HN 0.602 nan 8.240 nan 0.000 0.436 74 H N 0.086 119.139 119.070 -0.028 0.000 2.462 74 H HA 0.153 4.708 4.556 -0.002 0.000 0.292 74 H C 2.594 177.952 175.328 0.050 0.000 1.049 74 H CA 0.653 56.744 56.048 0.071 0.000 1.334 74 H CB 0.076 29.959 29.762 0.202 0.000 1.404 74 H HN 0.142 nan 8.280 nan 0.000 0.544 75 R N 1.081 121.623 120.500 0.071 0.000 2.091 75 R HA -0.135 4.204 4.340 -0.002 0.000 0.238 75 R C 1.853 178.167 176.300 0.023 0.000 1.136 75 R CA 1.586 57.715 56.100 0.048 0.000 0.959 75 R CB -0.186 30.110 30.300 -0.008 0.000 0.856 75 R HN 0.180 nan 8.270 nan 0.000 0.437 76 V N 1.365 121.271 119.914 -0.012 0.000 2.453 76 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 76 V C 1.667 177.731 176.094 -0.051 0.000 1.048 76 V CA 1.796 64.074 62.300 -0.037 0.000 1.049 76 V CB -0.464 31.326 31.823 -0.056 0.000 0.672 76 V HN 0.331 nan 8.190 nan 0.000 0.457 77 D N 0.461 120.855 120.400 -0.010 0.000 2.149 77 D HA -0.166 4.473 4.640 -0.002 0.000 0.198 77 D C 2.156 178.392 176.300 -0.106 0.000 0.990 77 D CA 1.206 55.175 54.000 -0.051 0.000 0.839 77 D CB -0.252 40.587 40.800 0.065 0.000 0.948 77 D HN 0.340 nan 8.370 nan 0.000 0.460 78 L N 0.662 121.881 121.223 -0.007 0.000 2.013 78 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 78 L C 2.624 179.456 176.870 -0.064 0.000 1.073 78 L CA 1.647 56.495 54.840 0.013 0.000 0.753 78 L CB -0.805 41.315 42.059 0.101 0.000 0.890 78 L HN 0.106 nan 8.230 nan 0.000 0.432 79 G N -0.846 107.909 108.800 -0.076 0.000 2.459 79 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 79 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 79 G C 1.523 176.293 174.900 -0.217 0.000 1.183 79 G CA 1.340 46.373 45.100 -0.112 0.000 0.776 79 G HN 0.339 nan 8.290 nan 0.000 0.552 80 T N 1.668 116.042 114.554 -0.300 0.000 2.635 80 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 80 T C 2.423 176.667 174.700 -0.760 0.000 1.040 80 T CA 1.340 63.108 62.100 -0.553 0.000 1.156 80 T CB -0.330 68.204 68.868 -0.557 0.000 0.863 80 T HN 0.162 nan 8.240 nan 0.000 0.430 81 L N 0.365 121.243 121.223 -0.576 0.000 2.027 81 L HA -0.048 4.291 4.340 -0.002 0.000 0.206 81 L C 2.928 179.633 176.870 -0.276 0.000 1.074 81 L CA 1.318 55.837 54.840 -0.536 0.000 0.745 81 L CB -0.592 40.912 42.059 -0.924 0.000 0.898 81 L HN 0.171 nan 8.230 nan 0.000 0.433 82 R N 0.453 120.823 120.500 -0.217 0.000 2.119 82 R HA -0.195 4.144 4.340 -0.002 0.000 0.246 82 R C 2.203 178.459 176.300 -0.073 0.000 1.146 82 R CA 1.795 57.832 56.100 -0.106 0.000 0.962 82 R CB -0.524 29.720 30.300 -0.093 0.000 0.863 82 R HN 0.425 nan 8.270 nan 0.000 0.442 83 G N -0.377 108.325 108.800 -0.163 0.000 2.433 83 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.216 83 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.216 83 G C 0.975 175.842 174.900 -0.054 0.000 1.186 83 G CA 0.692 45.712 45.100 -0.134 0.000 0.779 83 G HN 0.297 nan 8.290 nan 0.000 0.543 84 Y N 0.160 120.338 120.300 -0.203 0.000 2.151 84 Y HA -0.111 4.438 4.550 -0.002 0.000 0.284 84 Y C 2.316 177.996 175.900 -0.366 0.000 1.166 84 Y CA 0.492 58.387 58.100 -0.342 0.000 1.163 84 Y CB -0.856 37.276 38.460 -0.546 0.000 0.974 84 Y HN 0.325 nan 8.280 nan 0.000 0.511 85 Y N -0.635 119.736 120.300 0.118 0.000 2.466 85 Y HA 0.123 4.672 4.550 -0.001 0.000 0.272 85 Y C 0.646 176.580 175.900 0.057 0.000 1.169 85 Y CA -0.301 57.851 58.100 0.086 0.000 1.285 85 Y CB -0.941 37.587 38.460 0.113 0.000 1.078 85 Y HN 0.147 nan 8.280 nan 0.000 0.523 86 N N 0.899 119.678 118.700 0.132 0.000 2.721 86 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 86 N C -0.671 174.897 175.510 0.097 0.000 1.072 86 N CA 0.278 53.380 53.050 0.086 0.000 0.710 86 N CB -0.784 37.745 38.487 0.070 0.000 0.993 86 N HN 0.497 nan 8.380 nan 0.000 0.547 87 Q N 0.285 120.149 119.800 0.108 0.000 2.299 87 Q HA 0.368 4.707 4.340 -0.002 0.000 0.246 87 Q C 0.771 176.813 176.000 0.070 0.000 0.935 87 Q CA -0.404 55.456 55.803 0.096 0.000 0.887 87 Q CB 1.134 29.917 28.738 0.075 0.000 1.223 87 Q HN 0.390 nan 8.270 nan 0.000 0.439 88 S N 0.937 116.688 115.700 0.086 0.000 2.641 88 S HA -0.042 4.427 4.470 -0.002 0.000 0.251 88 S C 0.454 175.109 174.600 0.092 0.000 1.332 88 S CA -0.019 58.226 58.200 0.075 0.000 0.968 88 S CB 0.380 63.623 63.200 0.073 0.000 0.987 88 S HN 0.728 nan 8.310 nan 0.000 0.587 89 E N -0.221 120.026 120.200 0.078 0.000 2.499 89 E HA 0.379 4.728 4.350 -0.002 0.000 0.199 89 E C 1.372 178.029 176.600 0.095 0.000 1.016 89 E CA 0.183 56.637 56.400 0.090 0.000 0.933 89 E CB 0.029 29.763 29.700 0.057 0.000 1.050 89 E HN 0.629 nan 8.360 nan 0.000 0.462 90 A N 1.992 124.866 122.820 0.090 0.000 1.872 90 A HA 0.119 4.438 4.320 -0.002 0.000 0.214 90 A C 1.627 179.248 177.584 0.060 0.000 1.187 90 A CA 1.036 53.111 52.037 0.064 0.000 0.614 90 A CB -0.736 18.293 19.000 0.048 0.000 0.826 90 A HN 0.300 nan 8.150 nan 0.000 0.442 91 G N -0.457 108.394 108.800 0.084 0.000 2.527 91 G HA2 0.393 4.351 3.960 -0.002 0.000 0.248 91 G HA3 0.393 4.351 3.960 -0.002 0.000 0.248 91 G C 0.092 174.940 174.900 -0.087 0.000 1.231 91 G CA 0.505 45.582 45.100 -0.037 0.000 0.838 91 G HN 0.378 nan 8.290 nan 0.000 0.570 92 S N 0.172 115.749 115.700 -0.204 0.000 2.545 92 S HA 0.473 4.942 4.470 -0.002 0.000 0.275 92 S C -0.414 173.945 174.600 -0.401 0.000 1.299 92 S CA -0.515 57.593 58.200 -0.152 0.000 1.048 92 S CB 0.242 63.385 63.200 -0.094 0.000 0.938 92 S HN 0.618 nan 8.310 nan 0.000 0.496 93 H N 0.866 119.946 119.070 0.017 0.000 2.821 93 H HA 0.519 5.074 4.556 -0.001 0.000 0.373 93 H C -0.593 174.742 175.328 0.011 0.000 1.165 93 H CA -0.589 55.443 56.048 -0.027 0.000 1.154 93 H CB 2.009 31.794 29.762 0.039 0.000 1.765 93 H HN 0.514 nan 8.280 nan 0.000 0.549 94 T N 1.849 116.435 114.554 0.054 0.000 2.824 94 T HA 0.477 4.826 4.350 -0.002 0.000 0.282 94 T C -0.652 174.140 174.700 0.154 0.000 0.993 94 T CA -0.715 61.435 62.100 0.084 0.000 0.967 94 T CB 1.230 70.111 68.868 0.021 0.000 0.960 94 T HN 0.192 nan 8.240 nan 0.000 0.441 95 V N 3.654 123.701 119.914 0.222 0.000 2.513 95 V HA 0.514 4.632 4.120 -0.002 0.000 0.299 95 V C -0.420 175.768 176.094 0.157 0.000 1.035 95 V CA -0.754 61.695 62.300 0.249 0.000 0.889 95 V CB 1.809 33.773 31.823 0.236 0.000 0.988 95 V HN 0.843 nan 8.190 nan 0.000 0.440 96 Q N 3.579 123.466 119.800 0.144 0.000 2.372 96 Q HA 0.706 5.045 4.340 -0.002 0.000 0.273 96 Q C -0.900 175.105 176.000 0.008 0.000 1.078 96 Q CA -0.798 55.059 55.803 0.089 0.000 0.806 96 Q CB 3.384 32.184 28.738 0.103 0.000 1.332 96 Q HN 0.653 nan 8.270 nan 0.000 0.435 97 R N 2.106 122.584 120.500 -0.037 0.000 2.698 97 R HA 0.642 4.981 4.340 -0.002 0.000 0.275 97 R C -1.738 174.581 176.300 0.032 0.000 1.001 97 R CA -0.583 55.389 56.100 -0.214 0.000 0.896 97 R CB 1.877 31.908 30.300 -0.447 0.000 1.218 97 R HN 0.635 nan 8.270 nan 0.000 0.462 98 M N 4.625 124.202 119.600 -0.037 0.000 2.378 98 M HA 0.365 4.843 4.480 -0.002 0.000 0.289 98 M C -2.118 174.254 176.300 0.121 0.000 1.136 98 M CA -0.614 54.621 55.300 -0.108 0.000 0.917 98 M CB 2.021 34.480 32.600 -0.233 0.000 1.669 98 M HN 0.729 nan 8.290 nan 0.000 0.461 99 Y N 1.241 121.637 120.300 0.160 0.000 2.597 99 Y HA 0.931 5.480 4.550 -0.002 0.000 0.340 99 Y C -0.613 175.507 175.900 0.366 0.000 1.097 99 Y CA -0.509 57.804 58.100 0.356 0.000 1.037 99 Y CB 1.194 40.000 38.460 0.578 0.000 1.305 99 Y HN 0.969 nan 8.280 nan 0.000 0.463 100 G N -0.536 108.688 108.800 0.706 0.000 2.320 100 G HA2 0.461 4.420 3.960 -0.002 0.000 0.297 100 G HA3 0.461 4.420 3.960 -0.002 0.000 0.297 100 G C -1.421 173.782 174.900 0.506 0.000 1.344 100 G CA -0.447 44.997 45.100 0.573 0.000 0.851 100 G HN 1.565 nan 8.290 nan 0.000 0.567 101 c N -0.970 117.846 118.600 0.361 0.000 2.630 101 c HA 0.966 5.535 4.570 -0.002 0.000 0.346 101 c C -0.955 173.233 174.090 0.163 0.000 1.245 101 c CA -1.118 55.371 56.329 0.267 0.000 1.804 101 c CB 1.770 44.451 42.510 0.285 0.000 2.279 101 c HN 0.719 nan 8.230 nan 0.000 0.498 102 D N 0.414 120.813 120.400 -0.002 0.000 2.457 102 D HA 0.660 5.298 4.640 -0.002 0.000 0.240 102 D C -0.447 175.780 176.300 -0.120 0.000 1.041 102 D CA -0.080 53.902 54.000 -0.031 0.000 0.861 102 D CB 2.120 42.903 40.800 -0.027 0.000 1.394 102 D HN 0.883 nan 8.370 nan 0.000 0.473 103 V N -1.416 118.475 119.914 -0.039 0.000 2.864 103 V HA 0.965 5.083 4.120 -0.002 0.000 0.314 103 V C 0.603 176.716 176.094 0.032 0.000 1.073 103 V CA -0.765 61.532 62.300 -0.006 0.000 0.956 103 V CB 1.522 33.365 31.823 0.033 0.000 1.023 103 V HN 0.494 nan 8.190 nan 0.000 0.435 104 G N 1.370 110.207 108.800 0.062 0.000 2.588 104 G HA2 0.379 4.338 3.960 -0.002 0.000 0.278 104 G HA3 0.379 4.338 3.960 -0.002 0.000 0.278 104 G C 1.043 176.054 174.900 0.185 0.000 1.307 104 G CA 0.092 45.237 45.100 0.076 0.000 1.016 104 G HN 1.604 nan 8.290 nan 0.000 0.503 105 S N -0.724 115.061 115.700 0.142 0.000 2.474 105 S HA -0.144 4.325 4.470 -0.002 0.000 0.235 105 S C 1.493 176.210 174.600 0.195 0.000 0.997 105 S CA 1.620 59.935 58.200 0.193 0.000 0.949 105 S CB -0.179 63.072 63.200 0.084 0.000 0.766 105 S HN 0.669 nan 8.310 nan 0.000 0.517 106 D N -0.822 119.666 120.400 0.146 0.000 2.349 106 D HA -0.106 4.533 4.640 -0.002 0.000 0.224 106 D C -0.039 176.390 176.300 0.216 0.000 1.029 106 D CA -0.079 53.972 54.000 0.086 0.000 0.879 106 D CB -0.849 39.982 40.800 0.051 0.000 0.906 106 D HN 0.468 nan 8.370 nan 0.000 0.528 107 W N 0.555 121.878 121.300 0.039 0.000 3.456 107 W HA -0.219 4.440 4.660 -0.002 0.000 0.314 107 W C -0.261 176.280 176.519 0.037 0.000 1.192 107 W CA -0.551 56.817 57.345 0.039 0.000 0.654 107 W CB -2.648 26.821 29.460 0.015 0.000 2.251 107 W HN 0.075 nan 8.180 nan 0.000 1.360 108 R N 0.083 120.717 120.500 0.223 0.000 2.540 108 R HA 0.487 4.826 4.340 -0.002 0.000 0.287 108 R C 0.372 176.765 176.300 0.156 0.000 0.980 108 R CA -1.188 55.013 56.100 0.170 0.000 0.966 108 R CB 0.820 31.196 30.300 0.126 0.000 1.106 108 R HN -0.147 nan 8.270 nan 0.000 0.480 109 F N 2.267 122.236 119.950 0.031 0.000 2.628 109 F HA -0.104 4.422 4.527 -0.002 0.000 0.362 109 F C 0.480 176.285 175.800 0.008 0.000 1.148 109 F CA 0.592 58.597 58.000 0.009 0.000 1.352 109 F CB 0.499 39.491 39.000 -0.013 0.000 1.081 109 F HN 0.415 nan 8.300 nan 0.000 0.605 110 L N 3.694 124.374 121.223 -0.905 0.000 2.658 110 L HA 0.442 4.780 4.340 -0.002 0.000 0.222 110 L C -0.335 176.053 176.870 -0.804 0.000 1.033 110 L CA 0.420 54.910 54.840 -0.583 0.000 0.949 110 L CB 0.115 41.994 42.059 -0.301 0.000 1.698 110 L HN 0.648 nan 8.230 nan 0.000 0.498 111 R N -1.458 118.387 120.500 -1.092 0.000 2.643 111 R HA 0.643 4.982 4.340 -0.002 0.000 0.269 111 R C -1.156 174.768 176.300 -0.627 0.000 1.037 111 R CA -0.259 55.413 56.100 -0.713 0.000 0.894 111 R CB 1.858 31.898 30.300 -0.434 0.000 1.238 111 R HN 0.162 nan 8.270 nan 0.000 0.459 112 G N 0.989 109.572 108.800 -0.362 0.000 2.605 112 G HA2 0.688 4.646 3.960 -0.002 0.000 0.296 112 G HA3 0.688 4.646 3.960 -0.002 0.000 0.296 112 G C -1.830 172.822 174.900 -0.412 0.000 1.304 112 G CA -0.347 44.680 45.100 -0.122 0.000 0.941 112 G HN 0.353 nan 8.290 nan 0.000 0.475 113 Y N -0.454 120.005 120.300 0.266 0.000 2.524 113 Y HA 0.648 5.196 4.550 -0.002 0.000 0.347 113 Y C -0.228 175.934 175.900 0.437 0.000 1.005 113 Y CA -0.880 57.386 58.100 0.277 0.000 1.025 113 Y CB 2.839 41.419 38.460 0.199 0.000 1.275 113 Y HN 0.639 nan 8.280 nan 0.000 0.460 114 H N 3.065 122.420 119.070 0.474 0.000 3.235 114 H HA 0.283 4.838 4.556 -0.002 0.000 0.324 114 H C -1.895 173.779 175.328 0.576 0.000 1.059 114 H CA -0.490 55.868 56.048 0.516 0.000 1.497 114 H CB 1.447 31.496 29.762 0.478 0.000 1.986 114 H HN 0.951 nan 8.280 nan 0.000 0.444 115 Q N 3.722 123.637 119.800 0.192 0.000 2.522 115 Q HA 0.407 4.746 4.340 -0.002 0.000 0.285 115 Q C -2.023 174.083 176.000 0.177 0.000 0.982 115 Q CA -1.059 54.940 55.803 0.327 0.000 0.805 115 Q CB 2.498 31.430 28.738 0.323 0.000 1.457 115 Q HN 0.324 nan 8.270 nan 0.000 0.394 116 Y N -0.452 119.992 120.300 0.240 0.000 2.545 116 Y HA 0.845 5.394 4.550 -0.001 0.000 0.348 116 Y C -0.692 175.362 175.900 0.256 0.000 1.002 116 Y CA -0.593 57.645 58.100 0.230 0.000 1.039 116 Y CB 2.869 41.492 38.460 0.272 0.000 1.271 116 Y HN 0.913 nan 8.280 nan 0.000 0.467 117 A N 1.494 124.533 122.820 0.365 0.000 2.449 117 A HA 0.691 5.010 4.320 -0.002 0.000 0.302 117 A C -2.489 175.283 177.584 0.314 0.000 1.048 117 A CA -0.675 51.551 52.037 0.315 0.000 0.708 117 A CB 1.181 20.302 19.000 0.202 0.000 1.274 117 A HN 0.626 nan 8.150 nan 0.000 0.410 118 Y N 1.430 121.815 120.300 0.143 0.000 2.350 118 Y HA 0.430 4.979 4.550 -0.002 0.000 0.338 118 Y C -0.125 175.816 175.900 0.067 0.000 0.961 118 Y CA -0.906 57.236 58.100 0.070 0.000 1.100 118 Y CB 1.135 39.602 38.460 0.012 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.500 124.673 120.400 -0.379 0.000 2.737 119 D HA -0.215 4.424 4.640 -0.002 0.000 0.233 119 D C 1.271 177.504 176.300 -0.111 0.000 1.155 119 D CA 2.024 55.850 54.000 -0.290 0.000 0.667 119 D CB -1.110 39.440 40.800 -0.417 0.000 1.060 119 D HN 1.222 nan 8.370 nan 0.000 0.427 120 G N -1.176 107.609 108.800 -0.024 0.000 2.241 120 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.244 120 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.244 120 G C 0.431 175.358 174.900 0.045 0.000 0.998 120 G CA 0.640 45.747 45.100 0.012 0.000 0.621 120 G HN 0.577 nan 8.290 nan 0.000 0.519 121 K N 1.962 122.397 120.400 0.060 0.000 2.174 121 K HA 0.503 4.822 4.320 -0.002 0.000 0.275 121 K C 0.045 176.744 176.600 0.165 0.000 1.015 121 K CA -0.663 55.679 56.287 0.093 0.000 0.933 121 K CB 0.469 33.015 32.500 0.077 0.000 1.025 121 K HN 0.079 nan 8.250 nan 0.000 0.463 122 D N 2.598 123.091 120.400 0.156 0.000 2.571 122 D HA -0.097 4.542 4.640 -0.002 0.000 0.231 122 D C -0.009 176.450 176.300 0.265 0.000 1.133 122 D CA 0.673 54.792 54.000 0.200 0.000 0.862 122 D CB 0.354 41.244 40.800 0.149 0.000 1.179 122 D HN 0.579 nan 8.370 nan 0.000 0.474 123 Y N 2.409 122.817 120.300 0.179 0.000 2.740 123 Y HA 0.377 4.925 4.550 -0.002 0.000 0.257 123 Y C 0.180 176.137 175.900 0.095 0.000 1.064 123 Y CA 0.058 58.250 58.100 0.154 0.000 1.351 123 Y CB 0.648 39.222 38.460 0.189 0.000 1.439 123 Y HN 0.420 nan 8.280 nan 0.000 0.488 124 I N 0.590 121.280 120.570 0.199 0.000 2.913 124 I HA 0.675 4.844 4.170 -0.002 0.000 0.302 124 I C -1.842 174.512 176.117 0.394 0.000 1.246 124 I CA -1.005 60.359 61.300 0.107 0.000 1.010 124 I CB 2.158 40.063 38.000 -0.157 0.000 1.259 124 I HN 0.179 nan 8.210 nan 0.000 0.434 125 A N 5.639 128.737 122.820 0.464 0.000 2.574 125 A HA 0.630 4.949 4.320 -0.002 0.000 0.297 125 A C -1.791 176.196 177.584 0.672 0.000 1.062 125 A CA -0.530 51.840 52.037 0.555 0.000 0.686 125 A CB 1.573 20.789 19.000 0.360 0.000 1.285 125 A HN 0.648 nan 8.150 nan 0.000 0.403 126 L N 1.680 123.262 121.223 0.599 0.000 2.455 126 L HA 0.289 4.628 4.340 -0.002 0.000 0.272 126 L C 0.496 177.401 176.870 0.059 0.000 1.174 126 L CA 0.626 55.517 54.840 0.085 0.000 0.869 126 L CB 0.200 42.226 42.059 -0.055 0.000 1.130 126 L HN 0.683 nan 8.230 nan 0.000 0.474 127 K N 2.884 123.250 120.400 -0.056 0.000 2.107 127 K HA 0.043 4.362 4.320 -0.002 0.000 0.251 127 K C 0.737 177.307 176.600 -0.050 0.000 1.012 127 K CA -0.298 55.979 56.287 -0.017 0.000 0.920 127 K CB 1.019 33.505 32.500 -0.023 0.000 1.033 127 K HN 0.634 nan 8.250 nan 0.000 0.478 128 E N 1.634 121.820 120.200 -0.024 0.000 2.130 128 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 128 E C 1.117 177.691 176.600 -0.043 0.000 0.998 128 E CA 2.129 58.505 56.400 -0.041 0.000 0.806 128 E CB -0.074 29.615 29.700 -0.019 0.000 0.738 128 E HN 0.630 nan 8.360 nan 0.000 0.459 129 D N 0.167 120.542 120.400 -0.041 0.000 2.378 129 D HA -0.183 4.456 4.640 -0.002 0.000 0.222 129 D C 0.882 177.149 176.300 -0.056 0.000 0.980 129 D CA 0.644 54.621 54.000 -0.038 0.000 0.907 129 D CB -0.307 40.473 40.800 -0.033 0.000 0.899 129 D HN 0.427 nan 8.370 nan 0.000 0.527 130 L N -1.990 119.177 121.223 -0.092 0.000 4.089 130 L HA -0.269 4.070 4.340 -0.002 0.000 0.408 130 L C 1.231 177.991 176.870 -0.184 0.000 1.184 130 L CA 0.585 55.350 54.840 -0.126 0.000 0.947 130 L CB -1.571 40.459 42.059 -0.048 0.000 2.066 130 L HN 0.120 nan 8.230 nan 0.000 0.851 131 R N -2.101 118.275 120.500 -0.208 0.000 2.646 131 R HA 0.258 4.597 4.340 -0.002 0.000 0.226 131 R C 0.554 176.699 176.300 -0.258 0.000 0.928 131 R CA 0.621 56.607 56.100 -0.190 0.000 1.010 131 R CB 0.838 31.087 30.300 -0.084 0.000 1.516 131 R HN 0.282 nan 8.270 nan 0.000 0.621 132 S N -0.657 114.879 115.700 -0.273 0.000 2.739 132 S HA 0.526 4.995 4.470 -0.002 0.000 0.306 132 S C -1.182 173.239 174.600 -0.298 0.000 1.115 132 S CA -0.632 57.460 58.200 -0.181 0.000 0.985 132 S CB 1.220 64.398 63.200 -0.036 0.000 1.133 132 S HN 0.144 nan 8.310 nan 0.000 0.541 133 W N 0.120 121.478 121.300 0.096 0.000 2.915 133 W HA 0.447 5.106 4.660 -0.002 0.000 0.337 133 W C -0.733 175.816 176.519 0.051 0.000 1.102 133 W CA -0.639 56.771 57.345 0.109 0.000 1.224 133 W CB 1.613 31.150 29.460 0.128 0.000 1.416 133 W HN 0.374 nan 8.180 nan 0.000 0.503 134 T N 2.737 117.486 114.554 0.325 0.000 2.744 134 T HA 0.597 4.946 4.350 -0.002 0.000 0.291 134 T C -0.222 174.532 174.700 0.090 0.000 0.957 134 T CA -0.343 61.858 62.100 0.168 0.000 1.002 134 T CB 0.743 69.701 68.868 0.149 0.000 0.919 134 T HN 0.466 nan 8.240 nan 0.000 0.468 135 A N 2.294 125.104 122.820 -0.017 0.000 2.310 135 A HA 0.739 5.058 4.320 -0.002 0.000 0.304 135 A C 1.210 178.713 177.584 -0.134 0.000 1.231 135 A CA -0.647 51.292 52.037 -0.164 0.000 0.799 135 A CB 0.571 19.410 19.000 -0.269 0.000 1.162 135 A HN 0.908 nan 8.150 nan 0.000 0.486 136 A N 2.372 125.116 122.820 -0.127 0.000 1.873 136 A HA 0.142 4.461 4.320 -0.002 0.000 0.215 136 A C 1.020 178.568 177.584 -0.061 0.000 1.186 136 A CA 2.014 54.017 52.037 -0.055 0.000 0.616 136 A CB -0.343 18.656 19.000 -0.002 0.000 0.823 136 A HN 0.834 nan 8.150 nan 0.000 0.442 137 D N -3.455 116.882 120.400 -0.105 0.000 2.723 137 D HA 0.380 5.019 4.640 -0.002 0.000 0.247 137 D C 0.734 176.928 176.300 -0.176 0.000 1.134 137 D CA -0.625 53.329 54.000 -0.077 0.000 1.099 137 D CB -0.117 40.710 40.800 0.044 0.000 1.287 137 D HN -0.075 nan 8.370 nan 0.000 0.634 138 M N -0.270 119.231 119.600 -0.164 0.000 2.334 138 M HA 0.213 4.692 4.480 -0.002 0.000 0.266 138 M C 1.936 178.001 176.300 -0.391 0.000 1.082 138 M CA 0.991 56.149 55.300 -0.238 0.000 1.141 138 M CB -1.419 31.077 32.600 -0.173 0.000 1.380 138 M HN 0.638 nan 8.290 nan 0.000 0.440 139 A N 0.206 122.758 122.820 -0.445 0.000 1.969 139 A HA 0.078 4.397 4.320 -0.002 0.000 0.218 139 A C 2.374 179.585 177.584 -0.623 0.000 1.169 139 A CA 1.802 53.419 52.037 -0.700 0.000 0.635 139 A CB -0.719 17.854 19.000 -0.712 0.000 0.810 139 A HN 0.440 nan 8.150 nan 0.000 0.445 140 A N -1.182 121.270 122.820 -0.612 0.000 2.014 140 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 140 A C 2.090 179.261 177.584 -0.688 0.000 1.163 140 A CA 1.318 52.821 52.037 -0.890 0.000 0.652 140 A CB -0.332 18.089 19.000 -0.965 0.000 0.808 140 A HN 0.499 nan 8.150 nan 0.000 0.449 141 Q N -0.417 119.042 119.800 -0.569 0.000 2.079 141 Q HA -0.114 4.225 4.340 -0.002 0.000 0.200 141 Q C 2.142 177.706 176.000 -0.726 0.000 0.974 141 Q CA 1.944 57.373 55.803 -0.623 0.000 0.840 141 Q CB -0.915 27.547 28.738 -0.460 0.000 0.898 141 Q HN 0.650 nan 8.270 nan 0.000 0.430 142 T N 0.986 115.199 114.554 -0.568 0.000 2.720 142 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 142 T C 1.925 176.359 174.700 -0.443 0.000 1.037 142 T CA 1.893 63.715 62.100 -0.463 0.000 1.144 142 T CB -0.331 68.160 68.868 -0.629 0.000 0.864 142 T HN 0.326 nan 8.240 nan 0.000 0.444 143 T N 1.432 115.650 114.554 -0.561 0.000 2.777 143 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 143 T C 1.962 176.071 174.700 -0.985 0.000 1.040 143 T CA 1.109 62.773 62.100 -0.727 0.000 1.141 143 T CB -0.154 68.262 68.868 -0.753 0.000 0.868 143 T HN 0.390 nan 8.240 nan 0.000 0.444 144 K N -0.044 119.853 120.400 -0.839 0.000 2.097 144 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 144 K C 2.147 178.568 176.600 -0.299 0.000 1.049 144 K CA 1.299 57.181 56.287 -0.674 0.000 0.933 144 K CB -0.091 32.092 32.500 -0.529 0.000 0.717 144 K HN 0.389 nan 8.250 nan 0.000 0.442 145 H N 0.845 119.775 119.070 -0.233 0.000 2.363 145 H HA -0.010 4.544 4.556 -0.002 0.000 0.301 145 H C 1.919 177.200 175.328 -0.080 0.000 1.074 145 H CA 1.079 57.054 56.048 -0.122 0.000 1.354 145 H CB -0.062 29.628 29.762 -0.120 0.000 1.397 145 H HN 0.186 nan 8.280 nan 0.000 0.516 146 K N -0.161 120.252 120.400 0.022 0.000 2.059 146 K HA -0.218 4.101 4.320 -0.002 0.000 0.212 146 K C 2.079 178.798 176.600 0.198 0.000 1.050 146 K CA 1.681 58.003 56.287 0.059 0.000 0.927 146 K CB -0.148 32.358 32.500 0.009 0.000 0.714 146 K HN 0.270 nan 8.250 nan 0.000 0.447 147 W N 1.394 122.632 121.300 -0.105 0.000 2.418 147 W HA -0.054 4.605 4.660 -0.001 0.000 0.292 147 W C 1.824 178.329 176.519 -0.023 0.000 1.213 147 W CA 0.607 57.887 57.345 -0.108 0.000 1.283 147 W CB -0.590 28.690 29.460 -0.300 0.000 1.119 147 W HN 0.215 nan 8.180 nan 0.000 0.542 148 E N -0.174 120.163 120.200 0.228 0.000 2.106 148 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 148 E C 2.276 178.816 176.600 -0.100 0.000 0.984 148 E CA 1.264 57.739 56.400 0.126 0.000 0.806 148 E CB -0.410 29.392 29.700 0.169 0.000 0.750 148 E HN 0.114 nan 8.360 nan 0.000 0.458 149 A N 1.215 124.007 122.820 -0.046 0.000 2.015 149 A HA 0.036 4.355 4.320 -0.002 0.000 0.219 149 A C 2.167 179.687 177.584 -0.106 0.000 1.163 149 A CA 1.317 53.291 52.037 -0.105 0.000 0.646 149 A CB -0.172 18.812 19.000 -0.026 0.000 0.806 149 A HN 0.238 nan 8.150 nan 0.000 0.448 150 A N -1.740 121.067 122.820 -0.023 0.000 2.345 150 A HA 0.285 4.604 4.320 -0.002 0.000 0.225 150 A C 0.497 178.141 177.584 0.099 0.000 1.243 150 A CA 0.055 52.116 52.037 0.040 0.000 0.875 150 A CB -0.582 18.448 19.000 0.051 0.000 0.929 150 A HN 0.559 nan 8.150 nan 0.000 0.502 151 H N -1.214 117.903 119.070 0.079 0.000 2.626 151 H HA -0.144 4.411 4.556 -0.001 0.000 0.317 151 H C 1.236 176.597 175.328 0.054 0.000 1.140 151 H CA 0.606 56.699 56.048 0.075 0.000 1.134 151 H CB -1.864 27.920 29.762 0.037 0.000 1.486 151 H HN 0.298 nan 8.280 nan 0.000 0.417 152 V N 0.039 120.035 119.914 0.138 0.000 2.358 152 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 152 V C 2.638 178.799 176.094 0.111 0.000 1.047 152 V CA 2.067 64.379 62.300 0.021 0.000 1.035 152 V CB -0.613 31.073 31.823 -0.230 0.000 0.658 152 V HN 0.725 nan 8.190 nan 0.000 0.452 153 A N -0.281 122.712 122.820 0.289 0.000 1.883 153 A HA -0.323 3.995 4.320 -0.002 0.000 0.217 153 A C 2.272 179.860 177.584 0.008 0.000 1.186 153 A CA 2.257 54.355 52.037 0.101 0.000 0.624 153 A CB -0.612 18.379 19.000 -0.015 0.000 0.822 153 A HN 0.630 nan 8.150 nan 0.000 0.444 154 E N -0.613 119.622 120.200 0.057 0.000 2.118 154 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 154 E C 2.154 178.746 176.600 -0.014 0.000 0.992 154 E CA 1.494 57.906 56.400 0.020 0.000 0.804 154 E CB -0.119 29.612 29.700 0.053 0.000 0.741 154 E HN 0.784 nan 8.360 nan 0.000 0.458 155 Q N -0.266 119.528 119.800 -0.011 0.000 2.212 155 Q HA -0.079 4.260 4.340 -0.002 0.000 0.199 155 Q C 2.220 178.188 176.000 -0.053 0.000 0.950 155 Q CA 0.627 56.407 55.803 -0.039 0.000 0.863 155 Q CB 0.052 28.756 28.738 -0.055 0.000 0.944 155 Q HN 0.260 nan 8.270 nan 0.000 0.465 156 L N 0.919 122.095 121.223 -0.078 0.000 2.093 156 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 156 L C 2.106 178.962 176.870 -0.025 0.000 1.085 156 L CA 1.610 56.397 54.840 -0.089 0.000 0.755 156 L CB -0.172 41.786 42.059 -0.170 0.000 0.904 156 L HN 0.008 nan 8.230 nan 0.000 0.435 157 R N -0.358 120.103 120.500 -0.064 0.000 2.091 157 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 157 R C 2.243 178.470 176.300 -0.121 0.000 1.136 157 R CA 1.336 57.371 56.100 -0.108 0.000 0.959 157 R CB -0.765 29.463 30.300 -0.120 0.000 0.856 157 R HN 0.555 nan 8.270 nan 0.000 0.437 158 A N 0.680 123.459 122.820 -0.069 0.000 1.892 158 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 158 A C 2.016 179.587 177.584 -0.022 0.000 1.188 158 A CA 1.593 53.597 52.037 -0.055 0.000 0.631 158 A CB -0.797 18.187 19.000 -0.027 0.000 0.822 158 A HN 0.501 nan 8.150 nan 0.000 0.447 159 Y N 0.409 120.654 120.300 -0.092 0.000 2.133 159 Y HA -0.114 4.435 4.550 -0.002 0.000 0.287 159 Y C 1.971 177.861 175.900 -0.018 0.000 1.134 159 Y CA 1.852 59.923 58.100 -0.049 0.000 1.133 159 Y CB -0.392 38.028 38.460 -0.066 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.502 160 L N 0.020 121.162 121.223 -0.134 0.000 2.056 160 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 160 L C 1.793 178.481 176.870 -0.304 0.000 1.078 160 L CA 1.803 56.551 54.840 -0.152 0.000 0.749 160 L CB -0.475 41.625 42.059 0.068 0.000 0.901 160 L HN 0.271 nan 8.230 nan 0.000 0.433 161 E N -0.786 119.110 120.200 -0.507 0.000 2.465 161 E HA 0.074 4.423 4.350 -0.002 0.000 0.191 161 E C 1.346 177.761 176.600 -0.309 0.000 1.053 161 E CA 0.307 56.292 56.400 -0.692 0.000 0.869 161 E CB 0.506 29.722 29.700 -0.807 0.000 0.977 161 E HN 0.509 nan 8.360 nan 0.000 0.483 162 G N 0.251 108.915 108.800 -0.225 0.000 2.467 162 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.178 162 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.178 162 G C 1.357 176.179 174.900 -0.129 0.000 1.461 162 G CA 0.162 45.179 45.100 -0.138 0.000 0.675 162 G HN 0.040 nan 8.290 nan 0.000 0.659 163 T N 0.710 115.175 114.554 -0.149 0.000 2.701 163 T HA -0.173 4.176 4.350 -0.002 0.000 0.263 163 T C 2.295 176.869 174.700 -0.210 0.000 1.040 163 T CA 1.588 63.620 62.100 -0.113 0.000 1.147 163 T CB -0.627 68.273 68.868 0.054 0.000 0.865 163 T HN 0.363 nan 8.240 nan 0.000 0.426 164 c N 1.250 119.553 118.600 -0.494 0.000 2.413 164 c HA -0.065 4.504 4.570 -0.002 0.000 0.277 164 c C 2.787 176.811 174.090 -0.110 0.000 1.228 164 c CA 0.686 56.812 56.329 -0.339 0.000 1.731 164 c CB -1.245 41.005 42.510 -0.433 0.000 2.042 164 c HN 0.373 nan 8.230 nan 0.000 0.468 165 V N 0.679 120.546 119.914 -0.078 0.000 2.295 165 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 165 V C 2.507 178.549 176.094 -0.087 0.000 1.049 165 V CA 2.466 64.754 62.300 -0.021 0.000 1.024 165 V CB -0.902 30.959 31.823 0.063 0.000 0.648 165 V HN 0.668 nan 8.190 nan 0.000 0.447 166 E N 0.161 120.305 120.200 -0.095 0.000 2.058 166 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 166 E C 2.209 178.687 176.600 -0.204 0.000 0.997 166 E CA 1.559 57.895 56.400 -0.106 0.000 0.801 166 E CB -0.230 29.426 29.700 -0.073 0.000 0.746 166 E HN 0.568 nan 8.360 nan 0.000 0.450 167 A N 0.905 123.574 122.820 -0.252 0.000 1.898 167 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 167 A C 2.121 179.187 177.584 -0.864 0.000 1.181 167 A CA 1.180 52.898 52.037 -0.532 0.000 0.620 167 A CB -0.633 18.187 19.000 -0.301 0.000 0.819 167 A HN 0.384 nan 8.150 nan 0.000 0.442 168 L N 0.133 121.090 121.223 -0.443 0.000 2.012 168 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 168 L C 2.396 178.983 176.870 -0.472 0.000 1.073 168 L CA 1.987 56.616 54.840 -0.351 0.000 0.748 168 L CB -0.627 41.318 42.059 -0.190 0.000 0.891 168 L HN 0.348 nan 8.230 nan 0.000 0.431 169 R N -0.912 119.348 120.500 -0.400 0.000 2.120 169 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 169 R C 2.441 178.564 176.300 -0.295 0.000 1.123 169 R CA 1.450 57.324 56.100 -0.376 0.000 0.975 169 R CB -0.382 29.869 30.300 -0.081 0.000 0.866 169 R HN 0.409 nan 8.270 nan 0.000 0.446 170 R N -0.055 120.242 120.500 -0.339 0.000 2.090 170 R HA -0.131 4.208 4.340 -0.002 0.000 0.228 170 R C 1.615 177.790 176.300 -0.208 0.000 1.110 170 R CA 1.285 57.226 56.100 -0.265 0.000 0.973 170 R CB -0.030 30.077 30.300 -0.322 0.000 0.869 170 R HN 0.175 nan 8.270 nan 0.000 0.440 171 Y N 0.656 120.786 120.300 -0.283 0.000 2.220 171 Y HA -0.087 4.462 4.550 -0.002 0.000 0.291 171 Y C 2.073 177.587 175.900 -0.644 0.000 1.129 171 Y CA 0.622 58.457 58.100 -0.442 0.000 1.161 171 Y CB -0.647 37.515 38.460 -0.496 0.000 0.997 171 Y HN 0.011 nan 8.280 nan 0.000 0.522 172 L N -0.325 120.617 121.223 -0.468 0.000 2.191 172 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 172 L C 2.286 178.993 176.870 -0.272 0.000 1.103 172 L CA 1.180 55.692 54.840 -0.546 0.000 0.769 172 L CB -0.335 41.148 42.059 -0.959 0.000 0.908 172 L HN 0.180 nan 8.230 nan 0.000 0.438 173 E N -0.033 120.082 120.200 -0.141 0.000 2.076 173 E HA -0.096 4.253 4.350 -0.002 0.000 0.190 173 E C 1.816 178.392 176.600 -0.041 0.000 0.979 173 E CA 0.732 57.138 56.400 0.010 0.000 0.807 173 E CB -0.107 29.633 29.700 0.068 0.000 0.761 173 E HN 0.500 nan 8.360 nan 0.000 0.454 174 N N 0.300 118.957 118.700 -0.072 0.000 2.250 174 N HA -0.055 4.684 4.740 -0.002 0.000 0.181 174 N C 1.580 177.047 175.510 -0.071 0.000 1.017 174 N CA 1.116 54.160 53.050 -0.009 0.000 0.866 174 N CB -0.253 38.292 38.487 0.095 0.000 0.985 174 N HN 0.117 nan 8.380 nan 0.000 0.429 175 G N 0.711 109.282 108.800 -0.382 0.000 3.440 175 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.263 175 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.263 175 G C 1.247 175.898 174.900 -0.416 0.000 1.236 175 G CA -0.317 44.356 45.100 -0.712 0.000 0.927 175 G HN 0.174 nan 8.290 nan 0.000 0.530 176 K N 1.501 121.782 120.400 -0.199 0.000 2.052 176 K HA -0.221 4.098 4.320 -0.002 0.000 0.215 176 K C 2.531 179.098 176.600 -0.055 0.000 1.053 176 K CA 1.852 58.086 56.287 -0.089 0.000 0.934 176 K CB -0.014 32.478 32.500 -0.014 0.000 0.717 176 K HN 0.437 nan 8.250 nan 0.000 0.450 177 E N -0.188 119.991 120.200 -0.034 0.000 2.171 177 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 177 E C 1.357 177.952 176.600 -0.008 0.000 0.997 177 E CA 2.042 58.442 56.400 -0.000 0.000 0.810 177 E CB -0.412 29.302 29.700 0.023 0.000 0.738 177 E HN 0.303 nan 8.360 nan 0.000 0.467 178 T N 0.510 115.034 114.554 -0.051 0.000 3.056 178 T HA 0.260 4.609 4.350 -0.002 0.000 0.241 178 T C 1.962 176.614 174.700 -0.080 0.000 1.006 178 T CA 0.385 62.450 62.100 -0.060 0.000 1.115 178 T CB 0.075 68.957 68.868 0.025 0.000 0.939 178 T HN 0.059 nan 8.240 nan 0.000 0.462 179 L N 0.636 121.790 121.223 -0.114 0.000 2.307 179 L HA 0.219 4.558 4.340 -0.002 0.000 0.211 179 L C 2.128 179.077 176.870 0.131 0.000 1.099 179 L CA 0.863 55.692 54.840 -0.019 0.000 0.816 179 L CB -0.261 41.634 42.059 -0.274 0.000 0.952 179 L HN 0.179 nan 8.230 nan 0.000 0.455 180 Q N 0.637 120.486 119.800 0.082 0.000 2.280 180 Q HA 0.073 4.412 4.340 -0.002 0.000 0.201 180 Q C 0.284 176.405 176.000 0.201 0.000 0.890 180 Q CA -0.219 55.690 55.803 0.177 0.000 0.947 180 Q CB 0.440 29.264 28.738 0.143 0.000 1.081 180 Q HN 0.438 nan 8.270 nan 0.000 0.502 181 R N 0.567 121.189 120.500 0.203 0.000 2.459 181 R HA 0.319 4.658 4.340 -0.002 0.000 0.281 181 R C -0.577 175.911 176.300 0.313 0.000 1.050 181 R CA -0.140 56.083 56.100 0.205 0.000 1.055 181 R CB 0.624 31.006 30.300 0.137 0.000 1.045 181 R HN -0.206 nan 8.270 nan 0.000 0.495 182 T N -0.255 114.455 114.554 0.261 0.000 2.815 182 T HA 0.274 4.623 4.350 -0.002 0.000 0.289 182 T C -1.064 173.810 174.700 0.289 0.000 1.000 182 T CA -1.108 61.178 62.100 0.311 0.000 0.958 182 T CB 1.385 70.394 68.868 0.234 0.000 0.944 182 T HN 0.539 nan 8.240 nan 0.000 0.442 183 D N 2.877 123.489 120.400 0.353 0.000 2.373 183 D HA 0.488 5.127 4.640 -0.002 0.000 0.227 183 D C 0.393 176.815 176.300 0.204 0.000 1.091 183 D CA -0.286 53.866 54.000 0.252 0.000 0.840 183 D CB 1.426 42.367 40.800 0.236 0.000 1.060 183 D HN 0.882 nan 8.370 nan 0.000 0.502 184 A N 4.435 127.334 122.820 0.131 0.000 2.498 184 A HA 0.326 4.645 4.320 -0.002 0.000 0.239 184 A C -1.980 175.603 177.584 -0.003 0.000 1.068 184 A CA -0.791 51.261 52.037 0.025 0.000 0.766 184 A CB -0.208 18.832 19.000 0.067 0.000 1.003 184 A HN 0.331 nan 8.150 nan 0.000 0.497 185 P HA 0.175 nan 4.420 nan 0.000 0.271 185 P C -0.871 176.480 177.300 0.085 0.000 1.218 185 P CA -0.024 63.100 63.100 0.040 0.000 0.780 185 P CB 0.563 32.159 31.700 -0.174 0.000 0.901 186 K N 1.412 121.908 120.400 0.161 0.000 2.234 186 K HA 0.408 4.727 4.320 -0.002 0.000 0.277 186 K C 0.295 177.024 176.600 0.215 0.000 1.038 186 K CA -0.366 56.011 56.287 0.149 0.000 0.888 186 K CB 0.845 33.425 32.500 0.133 0.000 1.091 186 K HN 0.496 nan 8.250 nan 0.000 0.467 187 T N 0.246 114.914 114.554 0.190 0.000 2.885 187 T HA 0.499 4.848 4.350 -0.002 0.000 0.285 187 T C -0.477 174.407 174.700 0.305 0.000 1.019 187 T CA -0.917 61.318 62.100 0.225 0.000 1.010 187 T CB 1.464 70.395 68.868 0.106 0.000 1.022 187 T HN 0.778 nan 8.240 nan 0.000 0.466 188 H N 1.101 120.288 119.070 0.195 0.000 2.948 188 H HA 0.618 5.173 4.556 -0.002 0.000 0.315 188 H C -1.900 173.615 175.328 0.312 0.000 1.360 188 H CA -1.297 54.867 56.048 0.194 0.000 1.125 188 H CB 1.662 31.501 29.762 0.129 0.000 1.844 188 H HN 0.736 nan 8.280 nan 0.000 0.529 189 M N 1.625 121.408 119.600 0.305 0.000 2.602 189 M HA 0.429 4.907 4.480 -0.002 0.000 0.312 189 M C -0.978 175.579 176.300 0.429 0.000 1.181 189 M CA -0.551 54.956 55.300 0.346 0.000 0.910 189 M CB 2.314 35.192 32.600 0.464 0.000 1.723 189 M HN 0.909 nan 8.290 nan 0.000 0.459 190 T N -0.979 113.757 114.554 0.304 0.000 2.893 190 T HA 0.486 4.835 4.350 -0.002 0.000 0.291 190 T C -1.131 173.460 174.700 -0.182 0.000 1.028 190 T CA -0.744 61.455 62.100 0.166 0.000 0.995 190 T CB 1.603 70.626 68.868 0.258 0.000 1.051 190 T HN 0.744 nan 8.240 nan 0.000 0.470 191 H N 1.474 120.203 119.070 -0.567 0.000 2.529 191 H HA 0.398 4.953 4.556 -0.002 0.000 0.348 191 H C -1.245 173.666 175.328 -0.696 0.000 1.079 191 H CA -0.513 55.069 56.048 -0.776 0.000 1.198 191 H CB 1.298 30.324 29.762 -1.226 0.000 1.521 191 H HN 0.753 nan 8.280 nan 0.000 0.514 192 H N 2.656 121.285 119.070 -0.736 0.000 2.782 192 H HA 0.279 4.834 4.556 -0.002 0.000 0.347 192 H C -0.709 174.299 175.328 -0.533 0.000 1.038 192 H CA -0.601 55.182 56.048 -0.442 0.000 1.255 192 H CB 1.853 31.453 29.762 -0.270 0.000 1.623 192 H HN 0.705 nan 8.280 nan 0.000 0.525 193 A N 3.501 126.213 122.820 -0.180 0.000 2.410 193 A HA 0.267 4.586 4.320 -0.002 0.000 0.292 193 A C 1.524 179.063 177.584 -0.074 0.000 1.232 193 A CA -0.308 51.663 52.037 -0.109 0.000 0.893 193 A CB -0.290 18.727 19.000 0.029 0.000 1.131 193 A HN 0.581 nan 8.150 nan 0.000 0.530 194 V N 1.255 121.102 119.914 -0.112 0.000 2.407 194 V HA 0.087 4.206 4.120 -0.002 0.000 0.245 194 V C 1.064 177.127 176.094 -0.053 0.000 1.041 194 V CA 1.787 64.034 62.300 -0.088 0.000 1.040 194 V CB -0.846 30.907 31.823 -0.115 0.000 0.671 194 V HN 0.720 nan 8.190 nan 0.000 0.455 195 S N -1.204 114.470 115.700 -0.043 0.000 2.911 195 S HA 0.381 4.850 4.470 -0.002 0.000 0.319 195 S C 0.483 175.092 174.600 0.014 0.000 1.154 195 S CA 0.168 58.361 58.200 -0.012 0.000 0.857 195 S CB 1.514 64.708 63.200 -0.010 0.000 1.279 195 S HN 0.376 nan 8.310 nan 0.000 0.593 196 D N -0.138 120.286 120.400 0.039 0.000 2.194 196 D HA 0.005 4.644 4.640 -0.002 0.000 0.204 196 D C 1.111 177.482 176.300 0.119 0.000 0.964 196 D CA 1.221 55.257 54.000 0.060 0.000 0.846 196 D CB -0.050 40.778 40.800 0.046 0.000 0.962 196 D HN 0.632 nan 8.370 nan 0.000 0.490 197 H N -0.943 118.120 119.070 -0.012 0.000 2.672 197 H HA 0.297 4.851 4.556 -0.002 0.000 0.277 197 H C -0.375 174.937 175.328 -0.026 0.000 1.074 197 H CA -0.100 55.942 56.048 -0.011 0.000 1.173 197 H CB 0.785 30.542 29.762 -0.008 0.000 1.558 197 H HN 0.025 nan 8.280 nan 0.000 0.539 198 E N 0.265 120.432 120.200 -0.055 0.000 2.367 198 E HA 0.668 5.017 4.350 -0.002 0.000 0.273 198 E C -1.519 174.995 176.600 -0.143 0.000 0.903 198 E CA -0.902 55.407 56.400 -0.151 0.000 0.764 198 E CB 2.752 32.358 29.700 -0.156 0.000 1.252 198 E HN 0.276 nan 8.360 nan 0.000 0.446 199 A N 1.254 123.944 122.820 -0.217 0.000 2.547 199 A HA 0.606 4.925 4.320 -0.002 0.000 0.297 199 A C -0.984 176.353 177.584 -0.412 0.000 1.056 199 A CA -0.653 51.194 52.037 -0.316 0.000 0.688 199 A CB 1.927 20.753 19.000 -0.290 0.000 1.282 199 A HN 0.401 nan 8.150 nan 0.000 0.400 200 T N 2.135 116.415 114.554 -0.456 0.000 2.767 200 T HA 0.530 4.879 4.350 -0.002 0.000 0.284 200 T C -0.716 173.689 174.700 -0.490 0.000 0.973 200 T CA -0.110 61.736 62.100 -0.424 0.000 0.996 200 T CB 0.551 69.236 68.868 -0.305 0.000 0.927 200 T HN 0.369 nan 8.240 nan 0.000 0.456 201 L N 3.708 124.636 121.223 -0.491 0.000 2.287 201 L HA 0.514 4.853 4.340 -0.002 0.000 0.287 201 L C 0.284 177.080 176.870 -0.123 0.000 1.022 201 L CA -0.157 54.461 54.840 -0.370 0.000 0.814 201 L CB 1.104 42.898 42.059 -0.443 0.000 1.217 201 L HN 0.458 nan 8.230 nan 0.000 0.420 202 R N 2.709 123.224 120.500 0.025 0.000 2.393 202 R HA 0.450 4.789 4.340 -0.002 0.000 0.315 202 R C -1.350 175.043 176.300 0.154 0.000 0.952 202 R CA -0.459 55.669 56.100 0.046 0.000 0.842 202 R CB 1.385 31.523 30.300 -0.270 0.000 1.163 202 R HN 0.673 nan 8.270 nan 0.000 0.450 203 c N 6.083 124.802 118.600 0.198 0.000 2.285 203 c HA 0.500 5.069 4.570 -0.002 0.000 0.335 203 c C -0.913 173.144 174.090 -0.054 0.000 1.267 203 c CA -0.631 55.725 56.329 0.045 0.000 1.762 203 c CB -0.457 41.945 42.510 -0.179 0.000 2.365 203 c HN 0.848 nan 8.230 nan 0.000 0.527 204 W N 4.536 125.801 121.300 -0.058 0.000 2.478 204 W HA 0.607 5.265 4.660 -0.002 0.000 0.318 204 W C -0.006 176.550 176.519 0.061 0.000 1.062 204 W CA -0.347 56.996 57.345 -0.002 0.000 1.210 204 W CB 1.440 30.730 29.460 -0.284 0.000 1.325 204 W HN 0.904 nan 8.180 nan 0.000 0.496 205 A N 4.998 128.051 122.820 0.389 0.000 2.318 205 A HA 0.907 5.226 4.320 -0.002 0.000 0.317 205 A C -1.249 176.713 177.584 0.630 0.000 1.159 205 A CA -0.527 51.718 52.037 0.346 0.000 0.799 205 A CB 0.621 19.638 19.000 0.028 0.000 1.194 205 A HN 0.711 nan 8.150 nan 0.000 0.479 206 L N 0.976 122.526 121.223 0.546 0.000 2.350 206 L HA 0.492 4.831 4.340 -0.002 0.000 0.260 206 L C 0.638 177.708 176.870 0.332 0.000 1.015 206 L CA -0.893 54.204 54.840 0.429 0.000 0.821 206 L CB 2.127 44.371 42.059 0.308 0.000 1.370 206 L HN 0.833 nan 8.230 nan 0.000 0.416 207 S N 0.850 116.633 115.700 0.139 0.000 3.521 207 S HA -0.224 4.245 4.470 -0.002 0.000 0.362 207 S C -0.314 174.368 174.600 0.136 0.000 1.044 207 S CA 0.962 59.203 58.200 0.069 0.000 1.091 207 S CB -1.835 61.412 63.200 0.077 0.000 0.908 207 S HN 0.514 nan 8.310 nan 0.000 0.473 208 F N -0.921 119.103 119.950 0.123 0.000 2.432 208 F HA 0.854 5.380 4.527 -0.002 0.000 0.329 208 F C -0.391 175.625 175.800 0.359 0.000 1.076 208 F CA -1.511 56.549 58.000 0.100 0.000 1.018 208 F CB 0.761 39.656 39.000 -0.175 0.000 1.201 208 F HN 0.074 nan 8.300 nan 0.000 0.489 209 Y N 3.036 123.593 120.300 0.427 0.000 2.482 209 Y HA 0.503 5.052 4.550 -0.002 0.000 0.334 209 Y C -2.878 173.322 175.900 0.499 0.000 1.091 209 Y CA -2.420 55.956 58.100 0.460 0.000 1.027 209 Y CB 2.432 41.076 38.460 0.306 0.000 1.306 209 Y HN 0.525 nan 8.280 nan 0.000 0.446 210 P HA 0.196 nan 4.420 nan 0.000 0.279 210 P C -0.150 177.080 177.300 -0.116 0.000 1.282 210 P CA 0.279 62.930 63.100 -0.749 0.000 0.788 210 P CB 0.973 32.306 31.700 -0.612 0.000 1.139 211 A N -0.673 121.909 122.820 -0.396 0.000 2.121 211 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 211 A C 0.798 178.366 177.584 -0.027 0.000 1.154 211 A CA 1.045 52.844 52.037 -0.396 0.000 0.679 211 A CB -1.116 17.318 19.000 -0.944 0.000 0.795 211 A HN 0.559 nan 8.150 nan 0.000 0.458 212 E N -0.246 119.897 120.200 -0.096 0.000 2.292 212 E HA 0.489 4.838 4.350 -0.002 0.000 0.265 212 E C -0.596 175.967 176.600 -0.062 0.000 1.093 212 E CA 0.419 56.756 56.400 -0.105 0.000 0.922 212 E CB 0.498 30.095 29.700 -0.172 0.000 1.001 212 E HN 0.510 nan 8.360 nan 0.000 0.444 213 I N 1.994 122.537 120.570 -0.045 0.000 2.894 213 I HA 0.372 4.541 4.170 -0.002 0.000 0.302 213 I C -1.133 174.926 176.117 -0.097 0.000 1.188 213 I CA -0.465 60.781 61.300 -0.088 0.000 1.014 213 I CB 2.269 40.099 38.000 -0.284 0.000 1.242 213 I HN 0.319 nan 8.210 nan 0.000 0.430 214 T N 6.887 121.382 114.554 -0.098 0.000 2.812 214 T HA 0.581 4.930 4.350 -0.002 0.000 0.282 214 T C -0.728 173.919 174.700 -0.088 0.000 0.990 214 T CA -0.461 61.590 62.100 -0.081 0.000 0.960 214 T CB 1.160 69.990 68.868 -0.064 0.000 0.948 214 T HN 0.274 nan 8.240 nan 0.000 0.438 215 L N 2.756 123.927 121.223 -0.086 0.000 2.349 215 L HA 0.722 5.060 4.340 -0.002 0.000 0.278 215 L C 0.125 176.950 176.870 -0.075 0.000 0.996 215 L CA -0.671 54.107 54.840 -0.104 0.000 0.825 215 L CB 2.010 44.000 42.059 -0.115 0.000 1.243 215 L HN 0.625 nan 8.230 nan 0.000 0.412 216 T N 1.470 115.973 114.554 -0.084 0.000 2.881 216 T HA 0.491 4.840 4.350 -0.002 0.000 0.290 216 T C -1.326 173.367 174.700 -0.011 0.000 1.000 216 T CA -0.278 61.813 62.100 -0.015 0.000 0.978 216 T CB 0.770 69.629 68.868 -0.013 0.000 0.997 216 T HN 0.385 nan 8.240 nan 0.000 0.443 217 W N 2.682 124.048 121.300 0.110 0.000 2.375 217 W HA 0.608 5.267 4.660 -0.002 0.000 0.336 217 W C 0.482 177.087 176.519 0.143 0.000 1.160 217 W CA -0.457 56.985 57.345 0.163 0.000 1.266 217 W CB 1.109 30.661 29.460 0.155 0.000 1.195 217 W HN 0.476 nan 8.180 nan 0.000 0.599 218 Q N 2.454 122.563 119.800 0.514 0.000 2.289 218 Q HA 0.335 4.674 4.340 -0.002 0.000 0.270 218 Q C -0.932 175.167 176.000 0.164 0.000 1.038 218 Q CA -1.167 54.796 55.803 0.267 0.000 0.812 218 Q CB 2.959 31.822 28.738 0.209 0.000 1.300 218 Q HN 0.412 nan 8.270 nan 0.000 0.427 219 R N 2.381 122.849 120.500 -0.054 0.000 2.310 219 R HA 0.199 4.538 4.340 -0.002 0.000 0.324 219 R C -1.021 175.174 176.300 -0.176 0.000 0.955 219 R CA -0.079 55.804 56.100 -0.362 0.000 0.830 219 R CB 0.533 30.455 30.300 -0.630 0.000 1.154 219 R HN 0.642 nan 8.270 nan 0.000 0.458 220 D N 3.497 123.820 120.400 -0.129 0.000 2.870 220 D HA -0.170 4.469 4.640 -0.002 0.000 0.228 220 D C 0.654 176.942 176.300 -0.019 0.000 1.147 220 D CA 1.953 55.919 54.000 -0.057 0.000 0.757 220 D CB -1.128 39.631 40.800 -0.068 0.000 1.091 220 D HN 1.067 nan 8.370 nan 0.000 0.429 221 G N -1.351 107.454 108.800 0.008 0.000 2.143 221 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.248 221 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.248 221 G C 0.120 175.013 174.900 -0.011 0.000 0.991 221 G CA 0.534 45.643 45.100 0.015 0.000 0.689 221 G HN 0.406 nan 8.290 nan 0.000 0.522 222 E N 0.695 120.886 120.200 -0.014 0.000 2.259 222 E HA 0.448 4.797 4.350 -0.002 0.000 0.257 222 E C -0.370 176.227 176.600 -0.006 0.000 0.998 222 E CA -0.489 55.901 56.400 -0.017 0.000 0.866 222 E CB 0.947 30.636 29.700 -0.019 0.000 1.220 222 E HN 0.446 nan 8.360 nan 0.000 0.415 223 D N 0.840 121.239 120.400 -0.003 0.000 2.280 223 D HA 0.060 4.699 4.640 -0.002 0.000 0.243 223 D C -0.358 175.974 176.300 0.052 0.000 1.129 223 D CA -0.461 53.550 54.000 0.018 0.000 0.848 223 D CB 1.064 41.863 40.800 -0.002 0.000 1.107 223 D HN -0.027 nan 8.370 nan 0.000 0.471 224 Q N 2.188 122.055 119.800 0.111 0.000 2.569 224 Q HA 0.183 4.522 4.340 -0.002 0.000 0.226 224 Q C -0.098 175.980 176.000 0.130 0.000 1.136 224 Q CA -0.201 55.679 55.803 0.130 0.000 0.947 224 Q CB 1.148 30.007 28.738 0.200 0.000 1.218 224 Q HN 0.507 nan 8.270 nan 0.000 0.547 225 T N 0.568 115.169 114.554 0.079 0.000 3.206 225 T HA 0.064 4.413 4.350 -0.002 0.000 0.253 225 T C 0.377 175.103 174.700 0.043 0.000 1.042 225 T CA 0.221 62.359 62.100 0.064 0.000 0.931 225 T CB 0.226 69.117 68.868 0.039 0.000 1.029 225 T HN 0.269 nan 8.240 nan 0.000 0.564 226 Q N 1.904 121.730 119.800 0.043 0.000 2.401 226 Q HA 0.227 4.566 4.340 -0.002 0.000 0.260 226 Q C -0.976 175.031 176.000 0.012 0.000 1.034 226 Q CA -0.045 55.771 55.803 0.023 0.000 0.737 226 Q CB 0.522 29.273 28.738 0.021 0.000 1.227 226 Q HN 0.130 nan 8.270 nan 0.000 0.488 227 D N 1.838 122.234 120.400 -0.008 0.000 2.865 227 D HA -0.095 4.544 4.640 -0.002 0.000 0.196 227 D C -0.952 175.311 176.300 -0.060 0.000 0.948 227 D CA 0.721 54.695 54.000 -0.044 0.000 0.990 227 D CB -0.622 40.140 40.800 -0.064 0.000 1.039 227 D HN 0.554 nan 8.370 nan 0.000 0.456 228 T N 1.374 115.923 114.554 -0.009 0.000 2.889 228 T HA 0.410 4.759 4.350 -0.002 0.000 0.291 228 T C 0.085 174.806 174.700 0.035 0.000 0.995 228 T CA -0.175 61.941 62.100 0.027 0.000 1.092 228 T CB 2.194 71.135 68.868 0.121 0.000 0.954 228 T HN 0.135 nan 8.240 nan 0.000 0.506 229 E N 2.116 122.361 120.200 0.075 0.000 2.176 229 E HA 0.543 4.892 4.350 -0.002 0.000 0.267 229 E C -1.661 174.967 176.600 0.046 0.000 0.893 229 E CA -0.816 55.628 56.400 0.074 0.000 0.761 229 E CB 1.091 30.883 29.700 0.154 0.000 1.133 229 E HN 0.348 nan 8.360 nan 0.000 0.409 230 L N 5.719 126.865 121.223 -0.127 0.000 2.385 230 L HA 0.440 4.779 4.340 -0.002 0.000 0.273 230 L C -1.081 175.508 176.870 -0.469 0.000 0.990 230 L CA -0.803 53.883 54.840 -0.256 0.000 0.821 230 L CB 1.760 43.747 42.059 -0.121 0.000 1.279 230 L HN 0.427 nan 8.230 nan 0.000 0.412 231 V N 1.102 120.530 119.914 -0.811 0.000 2.837 231 V HA 0.603 4.722 4.120 -0.002 0.000 0.310 231 V C 0.124 175.981 176.094 -0.396 0.000 1.059 231 V CA -0.903 60.967 62.300 -0.716 0.000 1.004 231 V CB 1.375 32.552 31.823 -1.077 0.000 1.045 231 V HN 0.843 nan 8.190 nan 0.000 0.465 232 E N 2.022 122.066 120.200 -0.260 0.000 2.480 232 E HA 0.131 4.480 4.350 -0.002 0.000 0.258 232 E C 0.199 176.732 176.600 -0.111 0.000 0.984 232 E CA 0.328 56.637 56.400 -0.151 0.000 0.930 232 E CB 0.099 29.736 29.700 -0.104 0.000 0.936 232 E HN 0.905 nan 8.360 nan 0.000 0.466 233 T N 6.185 120.707 114.554 -0.053 0.000 2.905 233 T HA 0.034 4.383 4.350 -0.002 0.000 0.299 233 T C 0.116 174.866 174.700 0.083 0.000 1.024 233 T CA 0.367 62.497 62.100 0.049 0.000 1.151 233 T CB -0.048 68.852 68.868 0.054 0.000 0.987 233 T HN 0.488 nan 8.240 nan 0.000 0.535 234 R N 3.122 123.719 120.500 0.162 0.000 2.750 234 R HA 0.590 4.928 4.340 -0.002 0.000 0.281 234 R C -3.263 173.182 176.300 0.240 0.000 0.972 234 R CA -2.522 53.679 56.100 0.169 0.000 0.912 234 R CB 1.483 31.848 30.300 0.108 0.000 1.187 234 R HN 0.270 nan 8.270 nan 0.000 0.464 235 P HA 0.109 nan 4.420 nan 0.000 0.280 235 P C -0.069 177.147 177.300 -0.141 0.000 1.244 235 P CA -0.213 62.823 63.100 -0.107 0.000 0.784 235 P CB 1.732 33.403 31.700 -0.048 0.000 0.913 236 A N 3.186 125.850 122.820 -0.261 0.000 2.016 236 A HA 0.282 4.601 4.320 -0.002 0.000 0.217 236 A C 1.627 179.136 177.584 -0.124 0.000 1.162 236 A CA 1.515 53.465 52.037 -0.145 0.000 0.662 236 A CB -1.206 17.704 19.000 -0.151 0.000 0.812 236 A HN 0.691 nan 8.150 nan 0.000 0.450 237 G N -0.520 108.176 108.800 -0.173 0.000 2.192 237 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.193 237 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.193 237 G C -0.024 174.803 174.900 -0.121 0.000 0.999 237 G CA 0.642 45.670 45.100 -0.120 0.000 0.659 237 G HN 0.868 nan 8.290 nan 0.000 0.503 238 D N -0.837 119.470 120.400 -0.155 0.000 2.673 238 D HA 0.448 5.087 4.640 -0.002 0.000 0.278 238 D C 1.443 177.649 176.300 -0.158 0.000 1.393 238 D CA 0.214 54.139 54.000 -0.126 0.000 0.805 238 D CB -0.253 40.490 40.800 -0.094 0.000 1.110 238 D HN 1.472 nan 8.370 nan 0.000 0.476 239 G N 0.488 109.153 108.800 -0.225 0.000 2.162 239 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 239 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 239 G C 0.467 175.202 174.900 -0.274 0.000 0.976 239 G CA 0.738 45.692 45.100 -0.243 0.000 0.655 239 G HN 0.891 nan 8.290 nan 0.000 0.533 240 T N -1.928 112.420 114.554 -0.342 0.000 2.952 240 T HA 0.804 5.153 4.350 -0.002 0.000 0.286 240 T C -0.252 174.054 174.700 -0.657 0.000 1.024 240 T CA -0.906 61.032 62.100 -0.270 0.000 1.029 240 T CB 2.237 71.029 68.868 -0.126 0.000 1.094 240 T HN 0.360 nan 8.240 nan 0.000 0.515 241 F N -0.048 119.639 119.950 -0.438 0.000 2.579 241 F HA 0.598 5.123 4.527 -0.002 0.000 0.324 241 F C 0.466 175.725 175.800 -0.903 0.000 1.058 241 F CA -0.957 56.654 58.000 -0.648 0.000 0.944 241 F CB 2.385 41.008 39.000 -0.628 0.000 1.245 241 F HN 0.541 nan 8.300 nan 0.000 0.477 242 Q N 1.505 121.220 119.800 -0.142 0.000 2.394 242 Q HA 0.603 4.942 4.340 -0.002 0.000 0.273 242 Q C -1.299 174.928 176.000 0.378 0.000 1.089 242 Q CA -1.205 54.718 55.803 0.200 0.000 0.812 242 Q CB 3.537 32.437 28.738 0.271 0.000 1.353 242 Q HN 0.496 nan 8.270 nan 0.000 0.438 243 K N 1.814 122.523 120.400 0.516 0.000 2.546 243 K HA 0.499 4.817 4.320 -0.002 0.000 0.264 243 K C -1.856 174.829 176.600 0.141 0.000 0.937 243 K CA -0.651 55.782 56.287 0.243 0.000 0.833 243 K CB 1.993 34.637 32.500 0.240 0.000 1.378 243 K HN 0.728 nan 8.250 nan 0.000 0.432 244 W N 0.888 122.061 121.300 -0.213 0.000 2.975 244 W HA 0.834 5.493 4.660 -0.002 0.000 0.342 244 W C -1.885 174.485 176.519 -0.248 0.000 1.168 244 W CA -1.093 55.979 57.345 -0.455 0.000 1.141 244 W CB 1.375 30.118 29.460 -1.195 0.000 1.445 244 W HN 0.660 nan 8.180 nan 0.000 0.560 245 A N 1.386 124.412 122.820 0.343 0.000 2.398 245 A HA 0.805 5.124 4.320 -0.002 0.000 0.301 245 A C -1.317 176.695 177.584 0.715 0.000 1.041 245 A CA -0.502 51.800 52.037 0.441 0.000 0.711 245 A CB 1.193 20.342 19.000 0.248 0.000 1.240 245 A HN 1.203 nan 8.150 nan 0.000 0.420 246 A N 0.866 124.046 122.820 0.600 0.000 2.350 246 A HA 0.924 5.243 4.320 -0.002 0.000 0.318 246 A C -0.857 176.639 177.584 -0.147 0.000 1.132 246 A CA -0.666 51.500 52.037 0.216 0.000 0.811 246 A CB 1.693 20.742 19.000 0.082 0.000 1.313 246 A HN 2.147 nan 8.150 nan 0.000 0.454 247 V N 1.216 120.811 119.914 -0.531 0.000 2.891 247 V HA 0.515 4.634 4.120 -0.002 0.000 0.304 247 V C -1.369 174.380 176.094 -0.575 0.000 1.171 247 V CA -0.448 61.459 62.300 -0.656 0.000 0.943 247 V CB 2.145 33.294 31.823 -1.124 0.000 1.037 247 V HN 0.830 nan 8.190 nan 0.000 0.427 248 V N 7.063 126.733 119.914 -0.407 0.000 2.364 248 V HA 0.545 4.664 4.120 -0.002 0.000 0.272 248 V C -0.094 175.763 176.094 -0.396 0.000 1.036 248 V CA -0.282 61.805 62.300 -0.356 0.000 0.880 248 V CB 1.335 33.019 31.823 -0.231 0.000 0.991 248 V HN 0.634 nan 8.190 nan 0.000 0.460 249 V N 7.503 127.144 119.914 -0.455 0.000 2.604 249 V HA 0.440 4.559 4.120 -0.002 0.000 0.305 249 V C -2.407 173.501 176.094 -0.310 0.000 1.043 249 V CA -2.263 59.737 62.300 -0.501 0.000 0.888 249 V CB 2.524 33.865 31.823 -0.804 0.000 0.995 249 V HN 0.688 nan 8.190 nan 0.000 0.429 250 P HA 0.092 nan 4.420 nan 0.000 0.264 250 P C -0.158 177.070 177.300 -0.120 0.000 1.193 250 P CA 0.179 63.123 63.100 -0.261 0.000 0.763 250 P CB 0.314 31.889 31.700 -0.209 0.000 0.810 251 S N 2.821 118.475 115.700 -0.078 0.000 2.673 251 S HA 0.245 4.714 4.470 -0.002 0.000 0.308 251 S C 1.626 176.291 174.600 0.108 0.000 1.246 251 S CA 1.345 59.581 58.200 0.061 0.000 1.077 251 S CB -0.888 62.390 63.200 0.130 0.000 0.814 251 S HN 0.901 nan 8.310 nan 0.000 0.503 252 G N 3.299 112.160 108.800 0.102 0.000 2.195 252 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.246 252 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.246 252 G C 0.362 175.334 174.900 0.120 0.000 0.984 252 G CA 0.168 45.334 45.100 0.110 0.000 0.633 252 G HN 0.656 nan 8.290 nan 0.000 0.525 253 Q N -0.406 119.466 119.800 0.120 0.000 2.188 253 Q HA 0.278 4.617 4.340 -0.002 0.000 0.212 253 Q C 1.631 177.776 176.000 0.242 0.000 0.846 253 Q CA 0.130 56.035 55.803 0.171 0.000 0.989 253 Q CB 0.367 29.214 28.738 0.182 0.000 1.114 253 Q HN 0.579 nan 8.270 nan 0.000 0.488 254 E N 1.162 121.474 120.200 0.188 0.000 2.118 254 E HA -0.201 4.147 4.350 -0.002 0.000 0.195 254 E C 1.407 178.227 176.600 0.366 0.000 0.992 254 E CA 1.235 57.758 56.400 0.205 0.000 0.804 254 E CB 0.114 29.935 29.700 0.201 0.000 0.741 254 E HN 0.320 nan 8.360 nan 0.000 0.458 255 Q N -0.051 119.942 119.800 0.321 0.000 2.472 255 Q HA 0.018 4.357 4.340 -0.002 0.000 0.208 255 Q C 1.475 177.620 176.000 0.240 0.000 0.958 255 Q CA 0.339 56.311 55.803 0.282 0.000 0.932 255 Q CB 0.132 28.985 28.738 0.191 0.000 1.007 255 Q HN 0.227 nan 8.270 nan 0.000 0.508 256 R N -0.520 120.129 120.500 0.249 0.000 2.307 256 R HA 0.012 4.351 4.340 -0.002 0.000 0.199 256 R C -0.204 176.104 176.300 0.014 0.000 1.000 256 R CA 0.388 56.546 56.100 0.096 0.000 1.023 256 R CB 0.220 30.520 30.300 0.000 0.000 0.908 256 R HN 0.130 nan 8.270 nan 0.000 0.473 257 Y N 0.763 121.175 120.300 0.188 0.000 2.330 257 Y HA 0.213 4.762 4.550 -0.002 0.000 0.336 257 Y C 0.638 176.774 175.900 0.393 0.000 1.036 257 Y CA -0.782 57.492 58.100 0.289 0.000 1.125 257 Y CB 1.754 40.349 38.460 0.225 0.000 1.194 257 Y HN -0.111 nan 8.280 nan 0.000 0.469 258 T N -0.651 114.205 114.554 0.502 0.000 2.863 258 T HA 0.485 4.834 4.350 -0.002 0.000 0.285 258 T C -0.825 173.911 174.700 0.061 0.000 1.009 258 T CA -0.876 61.374 62.100 0.251 0.000 0.989 258 T CB 1.213 70.133 68.868 0.086 0.000 1.004 258 T HN 0.777 nan 8.240 nan 0.000 0.455 259 c N 4.036 122.386 118.600 -0.417 0.000 2.341 259 c HA 0.605 5.174 4.570 -0.002 0.000 0.338 259 c C -0.387 173.405 174.090 -0.498 0.000 1.257 259 c CA -0.358 55.514 56.329 -0.761 0.000 1.883 259 c CB -0.710 41.149 42.510 -1.086 0.000 2.334 259 c HN 1.005 nan 8.230 nan 0.000 0.524 260 H N 4.155 123.044 119.070 -0.301 0.000 2.547 260 H HA 0.486 5.041 4.556 -0.002 0.000 0.342 260 H C -0.953 174.279 175.328 -0.160 0.000 1.048 260 H CA -0.411 55.537 56.048 -0.167 0.000 1.204 260 H CB 1.878 31.578 29.762 -0.104 0.000 1.493 260 H HN 0.524 nan 8.280 nan 0.000 0.511 261 V N 4.074 123.968 119.914 -0.032 0.000 2.350 261 V HA 0.180 4.299 4.120 -0.002 0.000 0.285 261 V C -0.100 175.979 176.094 -0.026 0.000 1.014 261 V CA -0.735 61.528 62.300 -0.062 0.000 0.831 261 V CB 1.457 33.226 31.823 -0.091 0.000 1.000 261 V HN 0.714 nan 8.190 nan 0.000 0.433 262 Q N 3.038 122.821 119.800 -0.029 0.000 2.271 262 Q HA 0.680 5.018 4.340 -0.002 0.000 0.258 262 Q C -0.925 175.081 176.000 0.009 0.000 0.936 262 Q CA -0.424 55.372 55.803 -0.012 0.000 0.909 262 Q CB 2.028 30.750 28.738 -0.027 0.000 1.253 262 Q HN 0.862 nan 8.270 nan 0.000 0.440 263 H N -0.140 118.877 119.070 -0.088 0.000 3.079 263 H HA 0.082 4.636 4.556 -0.002 0.000 0.356 263 H C -0.144 175.159 175.328 -0.041 0.000 1.221 263 H CA -0.390 55.603 56.048 -0.092 0.000 1.185 263 H CB 1.559 31.244 29.762 -0.128 0.000 1.882 263 H HN 0.713 nan 8.280 nan 0.000 0.543 264 E N 2.145 122.082 120.200 -0.438 0.000 2.204 264 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 264 E C 1.626 178.250 176.600 0.040 0.000 0.990 264 E CA 1.206 57.491 56.400 -0.191 0.000 0.821 264 E CB -0.162 29.384 29.700 -0.258 0.000 0.750 264 E HN 0.838 nan 8.360 nan 0.000 0.477 265 G N 0.746 109.747 108.800 0.336 0.000 2.422 265 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.218 265 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.218 265 G C 0.634 175.647 174.900 0.187 0.000 1.140 265 G CA 0.015 45.312 45.100 0.328 0.000 0.775 265 G HN 0.057 nan 8.290 nan 0.000 0.545 266 L N 1.383 122.710 121.223 0.174 0.000 2.410 266 L HA 0.277 4.616 4.340 -0.002 0.000 0.273 266 L C -0.993 175.914 176.870 0.063 0.000 1.152 266 L CA -1.954 52.941 54.840 0.092 0.000 0.855 266 L CB 1.315 43.418 42.059 0.074 0.000 1.129 266 L HN -0.026 nan 8.230 nan 0.000 0.463 267 P HA -0.007 nan 4.420 nan 0.000 0.222 267 P C -0.319 176.996 177.300 0.026 0.000 1.153 267 P CA 1.044 64.165 63.100 0.035 0.000 0.798 267 P CB 0.447 32.166 31.700 0.031 0.000 0.796 268 K N -1.227 119.188 120.400 0.026 0.000 2.508 268 K HA 0.443 4.762 4.320 -0.002 0.000 0.260 268 K C -2.923 173.691 176.600 0.023 0.000 0.949 268 K CA -2.310 53.990 56.287 0.022 0.000 0.834 268 K CB 1.903 34.414 32.500 0.019 0.000 1.365 268 K HN -0.269 nan 8.250 nan 0.000 0.437 269 P HA 0.171 nan 4.420 nan 0.000 0.275 269 P C -0.713 176.599 177.300 0.019 0.000 1.227 269 P CA -0.278 62.839 63.100 0.027 0.000 0.781 269 P CB 0.521 32.247 31.700 0.043 0.000 0.906 270 L N 2.111 123.331 121.223 -0.005 0.000 2.399 270 L HA 0.404 4.743 4.340 -0.002 0.000 0.266 270 L C 0.462 177.264 176.870 -0.114 0.000 1.114 270 L CA 0.097 54.912 54.840 -0.041 0.000 0.804 270 L CB 0.737 42.771 42.059 -0.042 0.000 1.146 270 L HN 0.322 nan 8.230 nan 0.000 0.451 271 T N 3.470 117.929 114.554 -0.157 0.000 2.930 271 T HA 0.513 4.862 4.350 -0.002 0.000 0.313 271 T C -0.476 174.098 174.700 -0.210 0.000 1.019 271 T CA -0.416 61.490 62.100 -0.322 0.000 1.004 271 T CB 0.790 69.489 68.868 -0.282 0.000 0.987 271 T HN 0.209 nan 8.240 nan 0.000 0.456 272 L N 3.217 124.303 121.223 -0.228 0.000 2.296 272 L HA 0.664 5.003 4.340 -0.002 0.000 0.286 272 L C 0.369 177.231 176.870 -0.013 0.000 1.023 272 L CA -0.697 54.089 54.840 -0.090 0.000 0.812 272 L CB 1.474 43.493 42.059 -0.067 0.000 1.223 272 L HN 0.325 nan 8.230 nan 0.000 0.421 273 R N 2.589 123.133 120.500 0.074 0.000 2.740 273 R HA 0.273 4.611 4.340 -0.002 0.000 0.282 273 R C -1.118 175.333 176.300 0.252 0.000 0.969 273 R CA -0.715 55.492 56.100 0.179 0.000 0.918 273 R CB 1.766 32.139 30.300 0.122 0.000 1.175 273 R HN 0.725 nan 8.270 nan 0.000 0.464 274 W N 5.745 127.134 121.300 0.149 0.000 2.308 274 W HA 0.006 4.665 4.660 -0.002 0.000 0.324 274 W C 0.225 176.787 176.519 0.071 0.000 1.387 274 W CA 0.644 58.065 57.345 0.126 0.000 1.250 274 W CB 0.297 29.847 29.460 0.149 0.000 1.257 274 W HN 0.859 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.668 120.200 -0.886 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 55.838 56.400 -0.937 0.000 0.976 275 E CB 0.000 28.795 29.700 -1.509 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440