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 1i1r_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLDPcGYISP ESPVVQLHSN FTAVcVLKEK cMDYFHVNAN YIVWKTNHFT DATA SEQUENCE IPKEQYTIIN RTASSVTFTD IASLNIQLTc NILTFGQLEQ NVYGITIISG DATA SEQUENCE LPPEKPKNLS cIVNEGKKMR cEWDGGRETH LETNFTLKSE WATHKFADcK DATA SEQUENCE AKRDTPTScT VDYSTVYFVN IEVWVEAENA LGKVTSDHIN FDPVYKVKPN DATA SEQUENCE PPHNLSVINS EELSSILKLT WTNPSIKSVI ILKYNIQYRT KDASTWSQIP DATA SEQUENCE PEDTASTRSS FTVQDLKPFT EYVFRIRCMK EDGKGYWSDW SEEASGITYE DATA SEQUENCE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 2 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 3 L N 0.628 121.850 121.223 -0.002 0.000 3.418 3 L HA -0.169 4.161 4.340 -0.018 0.000 0.493 3 L C -0.725 176.153 176.870 0.013 0.000 1.315 3 L CA 1.027 55.870 54.840 0.005 0.000 0.885 3 L CB -2.092 39.971 42.059 0.008 0.000 1.727 3 L HN 0.240 nan 8.230 nan 0.000 0.837 4 D N 0.781 121.187 120.400 0.009 0.000 2.575 4 D HA 0.705 5.335 4.640 -0.018 0.000 0.236 4 D C -1.383 174.935 176.300 0.030 0.000 1.075 4 D CA -0.812 53.202 54.000 0.024 0.000 0.860 4 D CB 1.695 42.505 40.800 0.018 0.000 1.475 4 D HN 0.174 nan 8.370 nan 0.000 0.474 5 P HA -0.006 nan 4.420 nan 0.000 0.270 5 P C 0.710 178.054 177.300 0.074 0.000 1.221 5 P CA -0.311 62.843 63.100 0.089 0.000 0.788 5 P CB 0.917 32.706 31.700 0.147 0.000 0.904 6 c N -0.181 118.472 118.600 0.089 0.000 2.512 6 c HA 0.438 4.997 4.570 -0.018 0.000 0.276 6 c C 1.099 175.210 174.090 0.034 0.000 1.368 6 c CA 1.143 57.523 56.329 0.084 0.000 1.755 6 c CB -1.079 41.499 42.510 0.114 0.000 2.008 6 c HN 0.908 nan 8.230 nan 0.000 0.511 7 G N -1.359 107.454 108.800 0.021 0.000 2.490 7 G HA2 0.541 4.490 3.960 -0.018 0.000 0.308 7 G HA3 0.541 4.490 3.960 -0.018 0.000 0.308 7 G C -1.692 173.135 174.900 -0.121 0.000 1.286 7 G CA 0.093 45.141 45.100 -0.085 0.000 0.825 7 G HN 0.845 nan 8.290 nan 0.000 0.479 8 Y N -1.870 118.246 120.300 -0.307 0.000 2.689 8 Y HA 0.819 5.358 4.550 -0.018 0.000 0.333 8 Y C -1.286 174.373 175.900 -0.402 0.000 1.208 8 Y CA -1.732 55.904 58.100 -0.774 0.000 1.055 8 Y CB 0.962 38.935 38.460 -0.811 0.000 1.304 8 Y HN 0.578 nan 8.280 nan 0.000 0.455 9 I N 2.121 122.616 120.570 -0.125 0.000 2.493 9 I HA 0.578 4.737 4.170 -0.018 0.000 0.298 9 I C -0.397 175.935 176.117 0.359 0.000 0.998 9 I CA -0.760 60.682 61.300 0.237 0.000 1.137 9 I CB 2.021 40.302 38.000 0.467 0.000 1.310 9 I HN 0.696 nan 8.210 nan 0.000 0.445 10 S N 6.926 122.828 115.700 0.337 0.000 2.526 10 S HA 0.615 5.074 4.470 -0.018 0.000 0.293 10 S C -2.707 172.044 174.600 0.251 0.000 1.092 10 S CA -1.569 56.809 58.200 0.298 0.000 0.980 10 S CB 1.915 65.309 63.200 0.322 0.000 1.048 10 S HN 0.328 nan 8.310 nan 0.000 0.483 11 P HA 0.228 nan 4.420 nan 0.000 0.278 11 P C 0.668 178.121 177.300 0.254 0.000 1.238 11 P CA -0.169 63.078 63.100 0.245 0.000 0.794 11 P CB 0.783 32.635 31.700 0.253 0.000 0.955 12 E N 1.795 122.102 120.200 0.178 0.000 2.082 12 E HA -0.161 4.178 4.350 -0.018 0.000 0.215 12 E C 0.042 176.745 176.600 0.172 0.000 1.048 12 E CA 1.725 58.236 56.400 0.184 0.000 0.869 12 E CB -0.422 29.345 29.700 0.112 0.000 0.773 12 E HN 0.433 nan 8.360 nan 0.000 0.466 13 S N 0.785 116.542 115.700 0.094 0.000 2.488 13 S HA 0.232 4.691 4.470 -0.018 0.000 0.151 13 S C -2.508 172.081 174.600 -0.019 0.000 1.401 13 S CA -0.967 57.255 58.200 0.036 0.000 1.221 13 S CB 1.932 65.149 63.200 0.027 0.000 1.407 13 S HN 0.125 nan 8.310 nan 0.000 0.406 14 P HA 0.483 nan 4.420 nan 0.000 0.277 14 P C -0.905 176.273 177.300 -0.203 0.000 1.240 14 P CA -0.394 62.611 63.100 -0.157 0.000 0.798 14 P CB 1.036 32.546 31.700 -0.317 0.000 0.979 15 V N 2.490 122.315 119.914 -0.149 0.000 2.531 15 V HA 0.412 4.521 4.120 -0.018 0.000 0.301 15 V C 0.473 176.495 176.094 -0.121 0.000 1.034 15 V CA -0.609 61.615 62.300 -0.127 0.000 0.865 15 V CB 1.802 33.585 31.823 -0.066 0.000 0.995 15 V HN 0.579 nan 8.190 nan 0.000 0.424 16 V N 2.071 121.904 119.914 -0.135 0.000 3.074 16 V HA 0.677 4.786 4.120 -0.018 0.000 0.314 16 V C -0.494 175.581 176.094 -0.032 0.000 1.117 16 V CA -0.931 61.321 62.300 -0.081 0.000 1.014 16 V CB 1.868 33.619 31.823 -0.120 0.000 1.057 16 V HN 0.883 nan 8.190 nan 0.000 0.438 17 Q N 1.207 121.013 119.800 0.011 0.000 2.293 17 Q HA 0.522 4.852 4.340 -0.018 0.000 0.251 17 Q C -0.652 175.383 176.000 0.058 0.000 0.930 17 Q CA -0.640 55.186 55.803 0.039 0.000 0.893 17 Q CB 1.335 30.104 28.738 0.052 0.000 1.215 17 Q HN 0.805 nan 8.270 nan 0.000 0.425 18 L N 4.174 125.449 121.223 0.087 0.000 2.543 18 L HA -0.087 4.242 4.340 -0.018 0.000 0.285 18 L C 0.033 177.066 176.870 0.272 0.000 1.236 18 L CA 0.433 55.361 54.840 0.146 0.000 0.871 18 L CB -0.172 42.017 42.059 0.217 0.000 1.121 18 L HN 0.988 nan 8.230 nan 0.000 0.501 19 H N -1.201 117.873 119.070 0.007 0.000 3.428 19 H HA -0.171 4.374 4.556 -0.018 0.000 0.204 19 H C 0.583 175.930 175.328 0.033 0.000 1.078 19 H CA 0.734 56.794 56.048 0.020 0.000 1.183 19 H CB -1.502 28.271 29.762 0.018 0.000 1.132 19 H HN 0.737 nan 8.280 nan 0.000 0.323 20 S N -0.565 115.198 115.700 0.105 0.000 2.719 20 S HA 0.620 5.079 4.470 -0.018 0.000 0.285 20 S C 0.439 175.097 174.600 0.097 0.000 1.137 20 S CA -0.955 57.302 58.200 0.096 0.000 1.012 20 S CB 2.061 65.315 63.200 0.091 0.000 1.134 20 S HN 0.276 nan 8.310 nan 0.000 0.544 21 N N -0.162 118.606 118.700 0.112 0.000 2.370 21 N HA 0.659 5.388 4.740 -0.018 0.000 0.303 21 N C -1.751 173.891 175.510 0.220 0.000 1.103 21 N CA -0.501 52.631 53.050 0.135 0.000 0.848 21 N CB 1.304 39.839 38.487 0.081 0.000 1.235 21 N HN 0.649 nan 8.380 nan 0.000 0.496 22 F N 0.259 120.254 119.950 0.074 0.000 2.557 22 F HA 0.442 4.958 4.527 -0.018 0.000 0.316 22 F C -0.865 175.002 175.800 0.112 0.000 1.141 22 F CA -0.371 57.670 58.000 0.069 0.000 0.922 22 F CB 1.562 40.575 39.000 0.022 0.000 1.194 22 F HN 0.204 nan 8.300 nan 0.000 0.443 23 T N 5.469 119.502 114.554 -0.868 0.000 2.779 23 T HA 0.789 5.129 4.350 -0.018 0.000 0.280 23 T C -0.681 173.407 174.700 -1.020 0.000 0.987 23 T CA -0.453 61.222 62.100 -0.708 0.000 0.966 23 T CB 1.217 69.884 68.868 -0.335 0.000 0.933 23 T HN 0.782 nan 8.240 nan 0.000 0.442 24 A N 3.038 125.463 122.820 -0.660 0.000 2.330 24 A HA 0.797 5.106 4.320 -0.018 0.000 0.327 24 A C -0.627 176.917 177.584 -0.067 0.000 1.155 24 A CA -0.619 51.237 52.037 -0.302 0.000 0.803 24 A CB 0.928 19.899 19.000 -0.049 0.000 1.208 24 A HN 0.667 nan 8.150 nan 0.000 0.477 25 V N 1.542 121.531 119.914 0.126 0.000 2.487 25 V HA 0.386 4.495 4.120 -0.018 0.000 0.298 25 V C -0.317 175.922 176.094 0.241 0.000 1.028 25 V CA -0.675 61.739 62.300 0.190 0.000 0.860 25 V CB 1.269 33.140 31.823 0.081 0.000 0.991 25 V HN 1.018 nan 8.190 nan 0.000 0.427 26 c N 6.821 125.569 118.600 0.248 0.000 2.303 26 c HA 0.828 5.387 4.570 -0.018 0.000 0.326 26 c C -0.047 173.895 174.090 -0.247 0.000 1.285 26 c CA -0.333 55.927 56.329 -0.115 0.000 1.675 26 c CB 0.220 42.424 42.510 -0.509 0.000 2.289 26 c HN 0.919 nan 8.230 nan 0.000 0.512 27 V N 7.554 127.172 119.914 -0.494 0.000 2.540 27 V HA 0.666 4.775 4.120 -0.018 0.000 0.302 27 V C -0.828 175.010 176.094 -0.428 0.000 1.035 27 V CA -0.578 61.451 62.300 -0.451 0.000 0.873 27 V CB 1.619 33.142 31.823 -0.501 0.000 0.992 27 V HN 0.839 nan 8.190 nan 0.000 0.428 28 L N 4.722 125.811 121.223 -0.225 0.000 2.312 28 L HA 0.557 4.887 4.340 -0.018 0.000 0.281 28 L C 0.527 177.350 176.870 -0.078 0.000 1.070 28 L CA -0.614 54.145 54.840 -0.135 0.000 0.805 28 L CB 1.258 43.274 42.059 -0.071 0.000 1.174 28 L HN 0.669 nan 8.230 nan 0.000 0.434 29 K N 1.330 121.708 120.400 -0.036 0.000 2.295 29 K HA -0.008 4.301 4.320 -0.018 0.000 0.270 29 K C 0.713 177.317 176.600 0.007 0.000 1.011 29 K CA -0.205 56.083 56.287 0.002 0.000 0.953 29 K CB 1.092 33.606 32.500 0.023 0.000 0.956 29 K HN 0.437 nan 8.250 nan 0.000 0.477 30 E N 2.747 122.952 120.200 0.008 0.000 2.058 30 E HA -0.250 4.089 4.350 -0.018 0.000 0.194 30 E C 1.611 178.212 176.600 0.002 0.000 0.997 30 E CA 1.778 58.182 56.400 0.007 0.000 0.801 30 E CB 0.118 29.822 29.700 0.007 0.000 0.746 30 E HN 0.503 nan 8.360 nan 0.000 0.450 31 K N -0.428 119.969 120.400 -0.005 0.000 2.063 31 K HA -0.186 4.124 4.320 -0.018 0.000 0.208 31 K C 2.336 178.927 176.600 -0.015 0.000 1.048 31 K CA 1.536 57.810 56.287 -0.022 0.000 0.928 31 K CB -0.565 31.912 32.500 -0.039 0.000 0.713 31 K HN 0.352 nan 8.250 nan 0.000 0.442 32 c N 0.796 119.407 118.600 0.019 0.000 2.446 32 c HA -0.023 4.536 4.570 -0.018 0.000 0.277 32 c C 2.573 176.755 174.090 0.154 0.000 1.275 32 c CA 0.751 57.143 56.329 0.105 0.000 1.727 32 c CB -0.732 41.872 42.510 0.157 0.000 2.010 32 c HN 0.574 nan 8.230 nan 0.000 0.486 33 M N 0.552 120.197 119.600 0.075 0.000 2.159 33 M HA -0.132 4.337 4.480 -0.018 0.000 0.263 33 M C 1.710 177.992 176.300 -0.029 0.000 1.063 33 M CA 1.967 57.293 55.300 0.044 0.000 1.110 33 M CB -0.576 32.036 32.600 0.020 0.000 1.374 33 M HN 0.412 nan 8.290 nan 0.000 0.411 34 D N -0.434 119.932 120.400 -0.057 0.000 2.097 34 D HA -0.176 4.454 4.640 -0.018 0.000 0.197 34 D C 1.707 177.788 176.300 -0.365 0.000 0.984 34 D CA 1.299 55.210 54.000 -0.148 0.000 0.826 34 D CB -0.562 40.193 40.800 -0.076 0.000 0.973 34 D HN 0.334 nan 8.370 nan 0.000 0.460 35 Y N 0.311 120.373 120.300 -0.398 0.000 2.081 35 Y HA -0.238 4.301 4.550 -0.018 0.000 0.280 35 Y C 1.914 177.398 175.900 -0.692 0.000 1.163 35 Y CA 1.648 59.413 58.100 -0.558 0.000 1.135 35 Y CB -0.501 37.598 38.460 -0.603 0.000 0.970 35 Y HN -0.082 nan 8.280 nan 0.000 0.498 36 F N -1.492 118.320 119.950 -0.230 0.000 2.776 36 F HA 0.088 4.604 4.527 -0.018 0.000 0.300 36 F C 0.315 176.007 175.800 -0.181 0.000 1.116 36 F CA 0.683 58.565 58.000 -0.197 0.000 1.375 36 F CB -0.066 38.937 39.000 0.004 0.000 1.109 36 F HN 0.079 nan 8.300 nan 0.000 0.585 37 H N -0.160 118.907 119.070 -0.005 0.000 2.819 37 H HA -0.087 4.458 4.556 -0.018 0.000 0.323 37 H C -0.344 174.936 175.328 -0.080 0.000 1.243 37 H CA 0.528 56.513 56.048 -0.104 0.000 1.163 37 H CB -1.946 27.591 29.762 -0.375 0.000 1.493 37 H HN 0.239 nan 8.280 nan 0.000 0.434 38 V N -1.380 118.454 119.914 -0.134 0.000 3.156 38 V HA 0.847 4.956 4.120 -0.018 0.000 0.310 38 V C 0.118 176.105 176.094 -0.178 0.000 1.234 38 V CA -0.413 61.537 62.300 -0.582 0.000 1.065 38 V CB 2.944 34.514 31.823 -0.422 0.000 1.088 38 V HN 0.493 nan 8.190 nan 0.000 0.451 39 N N -1.047 117.674 118.700 0.036 0.000 3.277 39 N HA 0.669 5.398 4.740 -0.018 0.000 0.278 39 N C 0.610 176.258 175.510 0.231 0.000 1.544 39 N CA -0.199 52.947 53.050 0.161 0.000 0.869 39 N CB 0.902 39.499 38.487 0.184 0.000 1.584 39 N HN 1.137 nan 8.380 nan 0.000 0.564 40 A N 0.159 123.054 122.820 0.125 0.000 1.971 40 A HA -0.300 4.009 4.320 -0.018 0.000 0.222 40 A C 1.483 179.130 177.584 0.104 0.000 1.182 40 A CA 2.017 54.100 52.037 0.078 0.000 0.649 40 A CB -1.215 17.821 19.000 0.060 0.000 0.818 40 A HN 0.709 nan 8.150 nan 0.000 0.458 41 N N -1.546 117.235 118.700 0.136 0.000 2.430 41 N HA -0.149 4.581 4.740 -0.018 0.000 0.186 41 N C 0.855 176.298 175.510 -0.112 0.000 1.032 41 N CA 1.323 54.382 53.050 0.016 0.000 0.893 41 N CB -0.360 38.091 38.487 -0.061 0.000 0.957 41 N HN 0.763 nan 8.380 nan 0.000 0.442 42 Y N 0.279 120.571 120.300 -0.013 0.000 2.466 42 Y HA 0.184 4.724 4.550 -0.018 0.000 0.272 42 Y C 0.572 176.424 175.900 -0.081 0.000 1.169 42 Y CA -0.465 57.606 58.100 -0.049 0.000 1.285 42 Y CB 0.402 38.832 38.460 -0.050 0.000 1.078 42 Y HN -0.116 nan 8.280 nan 0.000 0.523 43 I N 2.082 122.654 120.570 0.003 0.000 2.496 43 I HA 0.099 4.258 4.170 -0.018 0.000 0.285 43 I C 0.201 176.212 176.117 -0.176 0.000 1.080 43 I CA -0.878 60.308 61.300 -0.190 0.000 1.404 43 I CB 0.340 38.114 38.000 -0.378 0.000 1.403 43 I HN -0.174 nan 8.210 nan 0.000 0.539 44 V N 3.676 123.460 119.914 -0.217 0.000 2.680 44 V HA 0.640 4.749 4.120 -0.018 0.000 0.309 44 V C -1.271 174.707 176.094 -0.193 0.000 1.052 44 V CA -0.929 61.361 62.300 -0.017 0.000 0.908 44 V CB 1.749 33.627 31.823 0.091 0.000 1.001 44 V HN 0.671 nan 8.190 nan 0.000 0.431 45 W N 2.475 123.709 121.300 -0.110 0.000 2.573 45 W HA 0.781 5.431 4.660 -0.018 0.000 0.326 45 W C 0.074 176.643 176.519 0.083 0.000 1.049 45 W CA -0.458 56.831 57.345 -0.092 0.000 1.220 45 W CB 2.058 31.366 29.460 -0.253 0.000 1.373 45 W HN 0.494 nan 8.180 nan 0.000 0.507 46 K N 1.433 122.039 120.400 0.342 0.000 2.426 46 K HA 0.674 4.983 4.320 -0.018 0.000 0.251 46 K C -0.722 176.039 176.600 0.268 0.000 0.941 46 K CA -0.982 55.459 56.287 0.256 0.000 0.808 46 K CB 2.386 34.963 32.500 0.129 0.000 1.265 46 K HN 0.408 nan 8.250 nan 0.000 0.432 47 T N -0.676 114.040 114.554 0.271 0.000 2.921 47 T HA 0.279 4.618 4.350 -0.018 0.000 0.297 47 T C -0.284 174.575 174.700 0.264 0.000 1.013 47 T CA -0.937 61.317 62.100 0.257 0.000 0.990 47 T CB 0.651 69.708 68.868 0.314 0.000 1.023 47 T HN 0.674 nan 8.240 nan 0.000 0.447 48 N N 3.704 122.520 118.700 0.193 0.000 2.699 48 N HA -0.242 4.487 4.740 -0.018 0.000 0.256 48 N C 0.270 176.032 175.510 0.419 0.000 0.993 48 N CA 1.363 54.572 53.050 0.264 0.000 0.759 48 N CB -1.529 37.118 38.487 0.266 0.000 0.906 48 N HN 1.006 nan 8.380 nan 0.000 0.541 49 H N -4.009 115.152 119.070 0.151 0.000 3.366 49 H HA -0.212 4.333 4.556 -0.018 0.000 0.233 49 H C -0.405 174.844 175.328 -0.131 0.000 1.102 49 H CA 1.404 57.453 56.048 0.002 0.000 1.184 49 H CB -1.528 28.177 29.762 -0.095 0.000 1.216 49 H HN 0.356 nan 8.280 nan 0.000 0.317 50 F N 1.093 121.137 119.950 0.157 0.000 2.427 50 F HA 0.245 4.762 4.527 -0.018 0.000 0.346 50 F C 0.932 176.807 175.800 0.126 0.000 1.120 50 F CA -0.389 57.687 58.000 0.125 0.000 1.033 50 F CB 1.459 40.523 39.000 0.107 0.000 1.126 50 F HN -0.242 nan 8.300 nan 0.000 0.462 51 T N 5.150 119.845 114.554 0.234 0.000 2.853 51 T HA 0.250 4.590 4.350 -0.018 0.000 0.298 51 T C 0.504 175.350 174.700 0.244 0.000 0.978 51 T CA -0.063 62.166 62.100 0.216 0.000 1.152 51 T CB -0.074 68.884 68.868 0.149 0.000 0.914 51 T HN 0.284 nan 8.240 nan 0.000 0.539 52 I N 7.108 127.858 120.570 0.301 0.000 2.533 52 I HA 0.150 4.310 4.170 -0.018 0.000 0.284 52 I C -1.554 174.687 176.117 0.206 0.000 1.109 52 I CA -2.191 59.272 61.300 0.271 0.000 1.412 52 I CB 0.670 38.874 38.000 0.341 0.000 1.396 52 I HN 0.350 nan 8.210 nan 0.000 0.543 53 P HA -0.046 nan 4.420 nan 0.000 0.267 53 P C 0.398 177.436 177.300 -0.438 0.000 1.209 53 P CA -0.146 62.877 63.100 -0.128 0.000 0.763 53 P CB 0.724 32.371 31.700 -0.088 0.000 0.816 54 K N 3.296 123.284 120.400 -0.687 0.000 2.207 54 K HA -0.243 4.066 4.320 -0.018 0.000 0.208 54 K C 0.931 177.087 176.600 -0.741 0.000 1.046 54 K CA 2.007 57.594 56.287 -1.167 0.000 0.929 54 K CB 0.023 32.204 32.500 -0.531 0.000 0.720 54 K HN 0.343 nan 8.250 nan 0.000 0.463 55 E N 0.306 120.277 120.200 -0.382 0.000 2.338 55 E HA -0.129 4.210 4.350 -0.018 0.000 0.197 55 E C 1.472 177.977 176.600 -0.158 0.000 1.007 55 E CA 0.896 57.169 56.400 -0.211 0.000 0.849 55 E CB 0.072 29.687 29.700 -0.141 0.000 0.774 55 E HN 0.458 nan 8.360 nan 0.000 0.506 56 Q N -0.513 119.182 119.800 -0.175 0.000 2.360 56 Q HA 0.044 4.373 4.340 -0.018 0.000 0.202 56 Q C -0.321 175.713 176.000 0.057 0.000 0.915 56 Q CA -0.018 55.738 55.803 -0.078 0.000 0.943 56 Q CB 0.314 28.990 28.738 -0.104 0.000 1.064 56 Q HN 0.238 nan 8.270 nan 0.000 0.511 57 Y N 0.572 120.828 120.300 -0.074 0.000 2.300 57 Y HA 0.321 4.860 4.550 -0.018 0.000 0.328 57 Y C 0.689 176.576 175.900 -0.023 0.000 1.270 57 Y CA -1.051 57.031 58.100 -0.030 0.000 1.352 57 Y CB 0.934 39.459 38.460 0.109 0.000 1.286 57 Y HN -0.290 nan 8.280 nan 0.000 0.536 58 T N 2.684 117.340 114.554 0.169 0.000 2.965 58 T HA 0.508 4.847 4.350 -0.018 0.000 0.306 58 T C -1.077 173.687 174.700 0.105 0.000 0.991 58 T CA -0.644 61.511 62.100 0.092 0.000 1.001 58 T CB -0.136 68.746 68.868 0.023 0.000 0.984 58 T HN 0.282 nan 8.240 nan 0.000 0.446 59 I N 7.427 128.058 120.570 0.102 0.000 2.421 59 I HA 0.234 4.393 4.170 -0.018 0.000 0.291 59 I C 1.751 177.903 176.117 0.057 0.000 1.089 59 I CA -0.384 60.969 61.300 0.088 0.000 1.354 59 I CB 0.643 38.690 38.000 0.079 0.000 1.413 59 I HN 0.723 nan 8.210 nan 0.000 0.513 60 I N 3.552 124.152 120.570 0.050 0.000 2.584 60 I HA 0.140 4.299 4.170 -0.018 0.000 0.255 60 I C 0.274 176.409 176.117 0.030 0.000 1.145 60 I CA 0.496 61.816 61.300 0.033 0.000 1.462 60 I CB -0.153 37.863 38.000 0.027 0.000 1.102 60 I HN 0.674 nan 8.210 nan 0.000 0.433 61 N N 0.493 119.213 118.700 0.033 0.000 3.020 61 N HA 0.207 4.936 4.740 -0.018 0.000 0.248 61 N C 0.335 175.867 175.510 0.036 0.000 1.480 61 N CA -0.868 52.200 53.050 0.031 0.000 0.874 61 N CB 0.612 39.114 38.487 0.024 0.000 1.433 61 N HN 0.074 nan 8.380 nan 0.000 0.530 62 R N -1.754 118.769 120.500 0.039 0.000 2.293 62 R HA 0.028 4.357 4.340 -0.018 0.000 0.219 62 R C 0.297 176.622 176.300 0.042 0.000 1.091 62 R CA 1.400 57.530 56.100 0.051 0.000 1.004 62 R CB -0.583 29.750 30.300 0.056 0.000 0.865 62 R HN 0.584 nan 8.270 nan 0.000 0.469 63 T N -0.551 114.016 114.554 0.021 0.000 3.037 63 T HA 0.351 4.690 4.350 -0.018 0.000 0.251 63 T C 0.186 174.868 174.700 -0.031 0.000 1.079 63 T CA 0.599 62.697 62.100 -0.004 0.000 1.067 63 T CB 0.357 69.220 68.868 -0.008 0.000 0.948 63 T HN 0.465 nan 8.240 nan 0.000 0.496 64 A N 0.176 122.991 122.820 -0.009 0.000 2.449 64 A HA 0.758 5.068 4.320 -0.018 0.000 0.302 64 A C -0.532 177.075 177.584 0.039 0.000 1.048 64 A CA -0.622 51.407 52.037 -0.014 0.000 0.708 64 A CB 1.836 20.825 19.000 -0.018 0.000 1.274 64 A HN 0.108 nan 8.150 nan 0.000 0.410 65 S N 0.308 116.050 115.700 0.069 0.000 2.566 65 S HA 0.880 5.339 4.470 -0.018 0.000 0.298 65 S C -0.279 174.536 174.600 0.358 0.000 1.083 65 S CA 0.283 58.597 58.200 0.190 0.000 0.978 65 S CB 1.304 64.604 63.200 0.166 0.000 1.073 65 S HN 2.150 nan 8.310 nan 0.000 0.491 66 S N 1.518 117.374 115.700 0.259 0.000 2.579 66 S HA 0.812 5.271 4.470 -0.018 0.000 0.272 66 S C -0.949 173.451 174.600 -0.334 0.000 1.141 66 S CA -0.547 57.672 58.200 0.032 0.000 0.843 66 S CB 1.011 64.195 63.200 -0.027 0.000 1.122 66 S HN 1.449 nan 8.310 nan 0.000 0.468 67 V N -0.837 118.654 119.914 -0.704 0.000 2.914 67 V HA 0.907 5.016 4.120 -0.018 0.000 0.314 67 V C -0.592 175.211 176.094 -0.485 0.000 1.084 67 V CA -0.613 61.261 62.300 -0.711 0.000 0.963 67 V CB 1.497 32.651 31.823 -1.115 0.000 1.025 67 V HN 0.968 nan 8.190 nan 0.000 0.432 68 T N 3.656 117.963 114.554 -0.411 0.000 2.840 68 T HA 0.679 5.018 4.350 -0.018 0.000 0.287 68 T C -0.976 173.571 174.700 -0.254 0.000 0.991 68 T CA 0.050 62.002 62.100 -0.247 0.000 0.964 68 T CB 0.711 69.480 68.868 -0.165 0.000 0.954 68 T HN 0.478 nan 8.240 nan 0.000 0.438 69 F N 2.678 122.582 119.950 -0.077 0.000 2.404 69 F HA 0.571 5.087 4.527 -0.018 0.000 0.339 69 F C 1.280 177.079 175.800 -0.002 0.000 1.105 69 F CA -0.745 57.246 58.000 -0.015 0.000 1.087 69 F CB 1.412 40.444 39.000 0.053 0.000 1.143 69 F HN 0.455 nan 8.300 nan 0.000 0.491 70 T N -1.574 113.058 114.554 0.131 0.000 2.887 70 T HA 0.414 4.753 4.350 -0.018 0.000 0.288 70 T C -0.391 174.340 174.700 0.052 0.000 1.021 70 T CA -0.828 61.318 62.100 0.077 0.000 1.000 70 T CB 1.584 70.467 68.868 0.025 0.000 1.034 70 T HN 0.652 nan 8.240 nan 0.000 0.467 71 D N 0.829 121.247 120.400 0.030 0.000 2.689 71 D HA -0.167 4.463 4.640 -0.018 0.000 0.237 71 D C -0.144 176.082 176.300 -0.124 0.000 1.148 71 D CA 0.266 54.241 54.000 -0.041 0.000 0.656 71 D CB -1.563 39.210 40.800 -0.044 0.000 1.050 71 D HN 0.766 nan 8.370 nan 0.000 0.426 72 I N -0.461 120.076 120.570 -0.055 0.000 2.919 72 I HA 0.008 4.168 4.170 -0.018 0.000 0.299 72 I C 1.684 177.681 176.117 -0.200 0.000 1.221 72 I CA 1.102 62.356 61.300 -0.077 0.000 1.424 72 I CB 0.335 38.306 38.000 -0.048 0.000 1.358 72 I HN 0.362 nan 8.210 nan 0.000 0.551 73 A N 4.653 127.367 122.820 -0.177 0.000 2.508 73 A HA 0.140 4.449 4.320 -0.018 0.000 0.250 73 A C 0.752 178.261 177.584 -0.125 0.000 1.208 73 A CA -0.033 51.884 52.037 -0.200 0.000 0.960 73 A CB 0.424 19.305 19.000 -0.198 0.000 1.099 73 A HN 0.612 nan 8.150 nan 0.000 0.542 74 S N 0.021 115.657 115.700 -0.105 0.000 2.480 74 S HA 0.455 4.914 4.470 -0.018 0.000 0.286 74 S C 0.844 175.378 174.600 -0.110 0.000 1.180 74 S CA -0.594 57.551 58.200 -0.092 0.000 1.075 74 S CB 0.510 63.667 63.200 -0.071 0.000 0.996 74 S HN 0.151 nan 8.310 nan 0.000 0.487 75 L N 4.308 125.469 121.223 -0.104 0.000 2.201 75 L HA 0.254 4.583 4.340 -0.018 0.000 0.212 75 L C 0.888 177.706 176.870 -0.087 0.000 1.105 75 L CA 1.351 56.131 54.840 -0.099 0.000 0.775 75 L CB -1.218 40.792 42.059 -0.081 0.000 0.913 75 L HN 0.790 nan 8.230 nan 0.000 0.440 76 N N -0.498 118.153 118.700 -0.081 0.000 2.454 76 N HA 0.390 5.119 4.740 -0.018 0.000 0.291 76 N C -1.422 174.037 175.510 -0.085 0.000 1.079 76 N CA -0.327 52.675 53.050 -0.079 0.000 0.893 76 N CB 1.294 39.755 38.487 -0.044 0.000 1.512 76 N HN -0.205 nan 8.380 nan 0.000 0.497 77 I N 2.270 122.763 120.570 -0.128 0.000 2.418 77 I HA 0.291 4.450 4.170 -0.018 0.000 0.287 77 I C -0.377 175.688 176.117 -0.087 0.000 1.008 77 I CA -0.546 60.675 61.300 -0.133 0.000 1.104 77 I CB 1.528 39.344 38.000 -0.307 0.000 1.264 77 I HN 0.652 nan 8.210 nan 0.000 0.438 78 Q N 6.768 126.560 119.800 -0.014 0.000 2.360 78 Q HA 0.445 4.774 4.340 -0.018 0.000 0.254 78 Q C -1.683 174.354 176.000 0.062 0.000 0.975 78 Q CA -0.379 55.430 55.803 0.010 0.000 0.912 78 Q CB 1.828 30.576 28.738 0.017 0.000 1.212 78 Q HN 0.632 nan 8.270 nan 0.000 0.452 79 L N 3.367 124.646 121.223 0.094 0.000 2.307 79 L HA 0.535 4.864 4.340 -0.018 0.000 0.284 79 L C -0.649 176.356 176.870 0.226 0.000 1.023 79 L CA -0.162 54.813 54.840 0.226 0.000 0.810 79 L CB 2.155 44.395 42.059 0.301 0.000 1.231 79 L HN 0.591 nan 8.230 nan 0.000 0.423 80 T N 3.176 117.882 114.554 0.253 0.000 2.893 80 T HA 0.288 4.627 4.350 -0.018 0.000 0.293 80 T C -1.282 173.468 174.700 0.084 0.000 1.027 80 T CA -0.289 61.888 62.100 0.129 0.000 0.988 80 T CB 1.369 70.250 68.868 0.021 0.000 1.043 80 T HN 0.675 nan 8.240 nan 0.000 0.461 81 c N 5.735 124.273 118.600 -0.102 0.000 2.322 81 c HA 0.803 5.363 4.570 -0.018 0.000 0.324 81 c C -0.759 173.158 174.090 -0.290 0.000 1.284 81 c CA -0.649 55.414 56.329 -0.443 0.000 1.606 81 c CB -0.707 41.455 42.510 -0.580 0.000 2.251 81 c HN 0.862 nan 8.230 nan 0.000 0.502 82 N N 4.932 123.444 118.700 -0.313 0.000 2.321 82 N HA 0.610 5.340 4.740 -0.018 0.000 0.290 82 N C -1.030 174.356 175.510 -0.207 0.000 1.212 82 N CA -0.499 52.429 53.050 -0.203 0.000 0.767 82 N CB 1.879 40.290 38.487 -0.126 0.000 1.494 82 N HN 0.728 nan 8.380 nan 0.000 0.479 83 I N -1.171 119.293 120.570 -0.177 0.000 2.493 83 I HA 0.460 4.619 4.170 -0.018 0.000 0.298 83 I C -0.455 175.606 176.117 -0.093 0.000 0.998 83 I CA -0.922 60.299 61.300 -0.132 0.000 1.137 83 I CB 1.126 39.025 38.000 -0.167 0.000 1.310 83 I HN 0.333 nan 8.210 nan 0.000 0.445 84 L N 6.180 127.403 121.223 -0.001 0.000 2.389 84 L HA 0.310 4.640 4.340 -0.018 0.000 0.265 84 L C 0.727 177.627 176.870 0.051 0.000 1.167 84 L CA 0.180 55.024 54.840 0.007 0.000 1.045 84 L CB -0.352 41.704 42.059 -0.004 0.000 1.351 84 L HN 0.888 nan 8.230 nan 0.000 0.419 85 T N -0.328 114.223 114.554 -0.006 0.000 2.926 85 T HA 0.221 4.561 4.350 -0.018 0.000 0.307 85 T C 0.455 175.250 174.700 0.158 0.000 1.059 85 T CA -0.544 61.608 62.100 0.086 0.000 1.122 85 T CB 0.092 68.963 68.868 0.006 0.000 0.972 85 T HN 0.151 nan 8.240 nan 0.000 0.545 86 F N 1.652 121.665 119.950 0.104 0.000 2.642 86 F HA 0.326 4.842 4.527 -0.018 0.000 0.371 86 F C 1.890 177.732 175.800 0.070 0.000 1.120 86 F CA 1.247 59.307 58.000 0.100 0.000 1.331 86 F CB -0.617 38.435 39.000 0.087 0.000 1.044 86 F HN 1.084 nan 8.300 nan 0.000 0.594 87 G N 1.206 110.119 108.800 0.189 0.000 2.144 87 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.218 87 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.218 87 G C 0.297 175.237 174.900 0.067 0.000 0.988 87 G CA -0.014 45.158 45.100 0.120 0.000 0.659 87 G HN 0.729 nan 8.290 nan 0.000 0.522 88 Q N -1.538 118.286 119.800 0.040 0.000 2.475 88 Q HA -0.172 4.157 4.340 -0.018 0.000 0.280 88 Q C 0.264 176.275 176.000 0.019 0.000 1.234 88 Q CA 1.143 56.953 55.803 0.012 0.000 0.873 88 Q CB -1.159 27.584 28.738 0.008 0.000 1.256 88 Q HN 0.719 nan 8.270 nan 0.000 0.475 89 L N 0.987 122.230 121.223 0.032 0.000 2.264 89 L HA 0.351 4.680 4.340 -0.018 0.000 0.289 89 L C 0.223 177.088 176.870 -0.008 0.000 1.044 89 L CA -0.103 54.752 54.840 0.025 0.000 0.807 89 L CB 1.166 43.257 42.059 0.055 0.000 1.192 89 L HN 0.145 nan 8.230 nan 0.000 0.425 90 E N 4.495 124.684 120.200 -0.019 0.000 2.175 90 E HA 0.328 4.667 4.350 -0.018 0.000 0.278 90 E C -1.244 175.319 176.600 -0.063 0.000 0.969 90 E CA -0.475 55.900 56.400 -0.043 0.000 0.796 90 E CB 1.238 30.922 29.700 -0.027 0.000 1.104 90 E HN 0.592 nan 8.360 nan 0.000 0.395 91 Q N 2.722 122.454 119.800 -0.114 0.000 2.375 91 Q HA 0.250 4.579 4.340 -0.018 0.000 0.271 91 Q C -0.849 175.076 176.000 -0.126 0.000 1.074 91 Q CA -0.872 54.855 55.803 -0.126 0.000 0.808 91 Q CB 2.048 30.657 28.738 -0.216 0.000 1.327 91 Q HN 0.526 nan 8.270 nan 0.000 0.441 92 N N 1.597 120.247 118.700 -0.083 0.000 2.458 92 N HA 0.071 4.800 4.740 -0.018 0.000 0.270 92 N C 0.043 175.519 175.510 -0.058 0.000 1.102 92 N CA 0.048 53.054 53.050 -0.074 0.000 0.967 92 N CB 1.190 39.644 38.487 -0.054 0.000 1.078 92 N HN 0.331 nan 8.380 nan 0.000 0.471 93 V N 4.034 123.910 119.914 -0.064 0.000 2.403 93 V HA 0.112 4.221 4.120 -0.018 0.000 0.239 93 V C -0.039 176.135 176.094 0.134 0.000 1.041 93 V CA 0.963 63.256 62.300 -0.011 0.000 1.051 93 V CB -0.488 31.280 31.823 -0.091 0.000 0.704 93 V HN 0.706 nan 8.190 nan 0.000 0.472 94 Y N -1.679 118.571 120.300 -0.083 0.000 2.764 94 Y HA 0.676 5.215 4.550 -0.018 0.000 0.331 94 Y C -0.177 175.718 175.900 -0.008 0.000 1.280 94 Y CA -0.414 57.673 58.100 -0.022 0.000 1.065 94 Y CB 1.785 40.251 38.460 0.010 0.000 1.319 94 Y HN 0.160 nan 8.280 nan 0.000 0.453 95 G N 1.411 110.038 108.800 -0.288 0.000 2.698 95 G HA2 0.634 4.584 3.960 -0.018 0.000 0.293 95 G HA3 0.634 4.584 3.960 -0.018 0.000 0.293 95 G C -2.101 172.747 174.900 -0.087 0.000 1.437 95 G CA -0.438 44.603 45.100 -0.098 0.000 0.852 95 G HN 0.909 nan 8.290 nan 0.000 0.499 96 I N -2.354 118.254 120.570 0.062 0.000 3.006 96 I HA 0.805 4.965 4.170 -0.018 0.000 0.306 96 I C -0.823 175.310 176.117 0.027 0.000 1.250 96 I CA -0.990 60.353 61.300 0.073 0.000 0.996 96 I CB 2.371 40.483 38.000 0.187 0.000 1.261 96 I HN 0.351 nan 8.210 nan 0.000 0.442 97 T N 4.420 118.967 114.554 -0.013 0.000 2.779 97 T HA 0.613 4.952 4.350 -0.018 0.000 0.280 97 T C -0.261 174.373 174.700 -0.109 0.000 0.987 97 T CA -0.238 61.831 62.100 -0.051 0.000 0.966 97 T CB 0.990 69.831 68.868 -0.046 0.000 0.933 97 T HN 0.359 nan 8.240 nan 0.000 0.442 98 I N 4.485 124.947 120.570 -0.179 0.000 2.315 98 I HA 0.431 4.591 4.170 -0.018 0.000 0.291 98 I C -0.168 175.803 176.117 -0.244 0.000 1.006 98 I CA -0.536 60.574 61.300 -0.316 0.000 1.265 98 I CB 0.887 38.595 38.000 -0.487 0.000 1.387 98 I HN 0.418 nan 8.210 nan 0.000 0.475 99 I N 5.581 126.021 120.570 -0.216 0.000 2.493 99 I HA 0.408 4.568 4.170 -0.018 0.000 0.298 99 I C 0.067 176.096 176.117 -0.147 0.000 0.998 99 I CA -0.231 60.982 61.300 -0.145 0.000 1.137 99 I CB 2.139 40.084 38.000 -0.092 0.000 1.310 99 I HN 0.620 nan 8.210 nan 0.000 0.445 100 S N 3.244 118.881 115.700 -0.105 0.000 2.632 100 S HA 1.001 5.460 4.470 -0.018 0.000 0.289 100 S C -0.465 174.122 174.600 -0.022 0.000 1.115 100 S CA -0.346 57.807 58.200 -0.078 0.000 0.889 100 S CB 2.659 65.801 63.200 -0.096 0.000 1.116 100 S HN 1.024 nan 8.310 nan 0.000 0.486 101 G N 0.211 109.023 108.800 0.020 0.000 2.435 101 G HA2 0.460 4.409 3.960 -0.018 0.000 0.228 101 G HA3 0.460 4.409 3.960 -0.018 0.000 0.228 101 G C -2.207 172.761 174.900 0.112 0.000 1.198 101 G CA -0.708 44.454 45.100 0.104 0.000 0.948 101 G HN 0.887 nan 8.290 nan 0.000 0.487 102 L N 1.528 122.826 121.223 0.123 0.000 2.371 102 L HA 0.585 4.915 4.340 -0.018 0.000 0.262 102 L C -2.275 174.624 176.870 0.049 0.000 1.006 102 L CA -2.042 52.849 54.840 0.086 0.000 0.818 102 L CB 3.061 45.181 42.059 0.102 0.000 1.354 102 L HN 0.397 nan 8.230 nan 0.000 0.415 103 P HA 0.202 nan 4.420 nan 0.000 0.274 103 P C -2.760 174.551 177.300 0.018 0.000 1.237 103 P CA -1.641 61.468 63.100 0.016 0.000 0.793 103 P CB 0.235 31.944 31.700 0.014 0.000 0.977 104 P HA 0.138 nan 4.420 nan 0.000 0.271 104 P C -0.110 177.215 177.300 0.041 0.000 1.216 104 P CA 0.175 63.284 63.100 0.016 0.000 0.776 104 P CB 0.751 32.419 31.700 -0.053 0.000 0.881 105 E N 1.977 122.224 120.200 0.079 0.000 2.349 105 E HA 0.105 4.445 4.350 -0.018 0.000 0.262 105 E C -0.058 176.603 176.600 0.101 0.000 1.088 105 E CA -0.798 55.651 56.400 0.081 0.000 0.899 105 E CB 0.566 30.320 29.700 0.089 0.000 1.044 105 E HN 0.215 nan 8.360 nan 0.000 0.420 106 K N 4.145 124.594 120.400 0.083 0.000 2.402 106 K HA 0.137 4.447 4.320 -0.018 0.000 0.285 106 K C -2.356 174.318 176.600 0.123 0.000 1.054 106 K CA -1.337 55.002 56.287 0.086 0.000 1.001 106 K CB 0.500 33.037 32.500 0.062 0.000 0.946 106 K HN 0.222 nan 8.250 nan 0.000 0.473 107 P HA -0.080 nan 4.420 nan 0.000 0.264 107 P C -1.289 176.107 177.300 0.161 0.000 1.183 107 P CA 0.330 63.542 63.100 0.187 0.000 0.763 107 P CB 0.490 32.219 31.700 0.048 0.000 0.807 108 K N 1.338 121.852 120.400 0.191 0.000 2.433 108 K HA 0.481 4.790 4.320 -0.018 0.000 0.252 108 K C -0.444 176.257 176.600 0.168 0.000 1.015 108 K CA -0.993 55.385 56.287 0.152 0.000 0.860 108 K CB 1.020 33.585 32.500 0.110 0.000 1.359 108 K HN 0.164 nan 8.250 nan 0.000 0.452 109 N N 0.164 118.943 118.700 0.131 0.000 2.740 109 N HA -0.178 4.551 4.740 -0.018 0.000 0.248 109 N C -0.757 174.846 175.510 0.155 0.000 1.062 109 N CA 0.482 53.602 53.050 0.117 0.000 0.704 109 N CB -1.188 37.351 38.487 0.086 0.000 0.968 109 N HN 0.629 nan 8.380 nan 0.000 0.547 110 L N 1.007 122.344 121.223 0.190 0.000 2.462 110 L HA 0.334 4.663 4.340 -0.018 0.000 0.272 110 L C 0.524 177.495 176.870 0.168 0.000 1.166 110 L CA 0.100 55.081 54.840 0.236 0.000 0.880 110 L CB 0.770 42.965 42.059 0.227 0.000 1.142 110 L HN 0.324 nan 8.230 nan 0.000 0.473 111 S N 4.088 119.877 115.700 0.149 0.000 2.556 111 S HA 0.813 5.273 4.470 -0.018 0.000 0.271 111 S C -0.814 173.812 174.600 0.044 0.000 1.135 111 S CA -0.896 57.348 58.200 0.074 0.000 0.858 111 S CB 1.068 64.309 63.200 0.068 0.000 1.114 111 S HN 0.763 nan 8.310 nan 0.000 0.468 112 c N 1.995 120.563 118.600 -0.053 0.000 2.848 112 c HA 0.895 5.454 4.570 -0.018 0.000 0.317 112 c C -0.474 173.565 174.090 -0.085 0.000 1.260 112 c CA -0.754 55.530 56.329 -0.076 0.000 1.656 112 c CB 1.033 43.498 42.510 -0.074 0.000 2.174 112 c HN 1.021 nan 8.230 nan 0.000 0.479 113 I N 0.626 121.130 120.570 -0.110 0.000 2.722 113 I HA 0.544 4.703 4.170 -0.018 0.000 0.292 113 I C -1.661 174.390 176.117 -0.109 0.000 1.267 113 I CA -0.369 60.842 61.300 -0.148 0.000 1.036 113 I CB 1.784 39.458 38.000 -0.543 0.000 1.281 113 I HN 0.426 nan 8.210 nan 0.000 0.423 114 V N 6.030 125.923 119.914 -0.035 0.000 2.275 114 V HA 0.334 4.443 4.120 -0.018 0.000 0.272 114 V C -0.204 175.871 176.094 -0.031 0.000 1.028 114 V CA -0.570 61.717 62.300 -0.021 0.000 0.810 114 V CB 0.587 32.449 31.823 0.065 0.000 1.043 114 V HN 0.673 nan 8.190 nan 0.000 0.453 115 N N 3.206 121.857 118.700 -0.082 0.000 2.452 115 N HA 0.129 4.858 4.740 -0.018 0.000 0.266 115 N C 0.220 175.706 175.510 -0.039 0.000 1.175 115 N CA -0.135 52.868 53.050 -0.078 0.000 0.945 115 N CB 0.694 39.119 38.487 -0.103 0.000 1.063 115 N HN 0.717 nan 8.380 nan 0.000 0.472 116 E N 1.524 121.712 120.200 -0.020 0.000 2.708 116 E HA -0.092 4.247 4.350 -0.018 0.000 0.260 116 E C 0.997 177.590 176.600 -0.013 0.000 0.937 116 E CA 0.872 57.271 56.400 -0.001 0.000 0.953 116 E CB 0.033 29.729 29.700 -0.007 0.000 0.915 116 E HN 0.836 nan 8.360 nan 0.000 0.487 117 G N 3.768 112.567 108.800 -0.002 0.000 2.225 117 G HA2 -0.288 3.662 3.960 -0.018 0.000 0.254 117 G HA3 -0.288 3.662 3.960 -0.018 0.000 0.254 117 G C 0.063 174.944 174.900 -0.031 0.000 0.988 117 G CA 0.560 45.651 45.100 -0.014 0.000 0.625 117 G HN 0.521 nan 8.290 nan 0.000 0.527 118 K N 0.143 120.517 120.400 -0.044 0.000 2.295 118 K HA 0.600 4.910 4.320 -0.018 0.000 0.239 118 K C 0.112 176.657 176.600 -0.091 0.000 0.991 118 K CA -0.948 55.298 56.287 -0.068 0.000 0.845 118 K CB 1.624 34.077 32.500 -0.078 0.000 1.197 118 K HN 0.121 nan 8.250 nan 0.000 0.441 119 K N 0.928 121.252 120.400 -0.126 0.000 2.090 119 K HA 0.231 4.540 4.320 -0.018 0.000 0.250 119 K C 0.216 176.695 176.600 -0.203 0.000 1.004 119 K CA -0.576 55.595 56.287 -0.194 0.000 0.919 119 K CB 0.692 33.042 32.500 -0.250 0.000 1.045 119 K HN 0.483 nan 8.250 nan 0.000 0.471 120 M N 1.939 121.382 119.600 -0.261 0.000 2.248 120 M HA -0.067 4.402 4.480 -0.018 0.000 0.343 120 M C -0.077 176.126 176.300 -0.162 0.000 1.243 120 M CA 0.933 56.121 55.300 -0.187 0.000 1.025 120 M CB 0.327 32.821 32.600 -0.177 0.000 1.759 120 M HN 0.502 nan 8.290 nan 0.000 0.452 121 R N 4.334 124.769 120.500 -0.109 0.000 2.575 121 R HA 0.598 4.928 4.340 -0.018 0.000 0.293 121 R C -2.070 174.204 176.300 -0.044 0.000 0.983 121 R CA -0.737 55.311 56.100 -0.088 0.000 0.887 121 R CB 1.423 31.650 30.300 -0.121 0.000 1.184 121 R HN 0.867 nan 8.270 nan 0.000 0.445 122 c N 2.497 121.117 118.600 0.032 0.000 2.561 122 c HA 0.596 5.155 4.570 -0.018 0.000 0.319 122 c C -0.612 173.535 174.090 0.095 0.000 1.198 122 c CA -0.649 55.750 56.329 0.117 0.000 1.665 122 c CB 1.555 44.209 42.510 0.240 0.000 2.258 122 c HN 0.822 nan 8.230 nan 0.000 0.493 123 E N 0.407 120.641 120.200 0.055 0.000 2.312 123 E HA 0.762 5.102 4.350 -0.018 0.000 0.267 123 E C -1.366 175.271 176.600 0.061 0.000 0.894 123 E CA -0.253 56.038 56.400 -0.182 0.000 0.773 123 E CB 1.380 30.956 29.700 -0.208 0.000 1.241 123 E HN 0.702 nan 8.360 nan 0.000 0.432 124 W N 0.623 121.881 121.300 -0.070 0.000 3.137 124 W HA 0.558 5.207 4.660 -0.018 0.000 0.324 124 W C -1.422 175.048 176.519 -0.082 0.000 1.253 124 W CA -0.813 56.503 57.345 -0.048 0.000 1.183 124 W CB 0.580 30.030 29.460 -0.016 0.000 1.424 124 W HN 0.138 nan 8.180 nan 0.000 0.566 125 D N 1.605 122.096 120.400 0.151 0.000 2.316 125 D HA 0.377 5.006 4.640 -0.018 0.000 0.245 125 D C 0.489 176.894 176.300 0.175 0.000 1.171 125 D CA 0.088 54.119 54.000 0.052 0.000 0.856 125 D CB 1.505 42.339 40.800 0.057 0.000 1.090 125 D HN 0.741 nan 8.370 nan 0.000 0.476 126 G N 1.057 109.891 108.800 0.057 0.000 2.476 126 G HA2 0.482 4.431 3.960 -0.018 0.000 0.269 126 G HA3 0.482 4.431 3.960 -0.018 0.000 0.269 126 G C 0.656 175.627 174.900 0.119 0.000 1.195 126 G CA -0.455 44.727 45.100 0.137 0.000 0.843 126 G HN 0.388 nan 8.290 nan 0.000 0.545 127 G N 0.477 109.375 108.800 0.163 0.000 2.829 127 G HA2 0.466 4.415 3.960 -0.018 0.000 0.173 127 G HA3 0.466 4.415 3.960 -0.018 0.000 0.173 127 G C 0.402 175.344 174.900 0.070 0.000 1.476 127 G CA -0.718 44.443 45.100 0.102 0.000 1.072 127 G HN 0.920 nan 8.290 nan 0.000 0.577 128 R N 0.286 120.818 120.500 0.053 0.000 2.638 128 R HA 0.225 4.554 4.340 -0.018 0.000 0.268 128 R C 0.032 176.331 176.300 -0.002 0.000 1.006 128 R CA -0.067 56.047 56.100 0.022 0.000 1.088 128 R CB 0.104 30.419 30.300 0.024 0.000 0.950 128 R HN 0.437 nan 8.270 nan 0.000 0.419 129 E N 1.279 121.440 120.200 -0.066 0.000 2.452 129 E HA -0.042 4.298 4.350 -0.018 0.000 0.261 129 E C 0.149 176.599 176.600 -0.250 0.000 0.987 129 E CA 0.825 57.115 56.400 -0.183 0.000 0.926 129 E CB 0.790 30.309 29.700 -0.301 0.000 0.934 129 E HN 0.764 nan 8.360 nan 0.000 0.452 130 T N 0.988 115.422 114.554 -0.201 0.000 3.001 130 T HA 0.065 4.404 4.350 -0.018 0.000 0.251 130 T C 0.345 175.048 174.700 0.004 0.000 1.040 130 T CA 0.459 62.521 62.100 -0.064 0.000 0.985 130 T CB -0.258 68.617 68.868 0.013 0.000 1.011 130 T HN 0.679 nan 8.240 nan 0.000 0.509 131 H N 0.471 119.565 119.070 0.038 0.000 3.395 131 H HA -0.112 4.433 4.556 -0.018 0.000 0.222 131 H C -0.170 175.169 175.328 0.018 0.000 1.099 131 H CA 1.073 57.138 56.048 0.027 0.000 1.182 131 H CB -2.080 27.695 29.762 0.022 0.000 1.188 131 H HN 0.439 nan 8.280 nan 0.000 0.317 132 L N 0.871 122.146 121.223 0.087 0.000 2.319 132 L HA 0.320 4.649 4.340 -0.018 0.000 0.267 132 L C 0.983 177.873 176.870 0.034 0.000 1.011 132 L CA -0.686 54.185 54.840 0.052 0.000 0.818 132 L CB 2.296 44.375 42.059 0.033 0.000 1.316 132 L HN 0.030 nan 8.230 nan 0.000 0.432 133 E N 1.155 121.369 120.200 0.023 0.000 2.292 133 E HA 0.085 4.424 4.350 -0.018 0.000 0.265 133 E C -1.126 175.474 176.600 -0.001 0.000 1.093 133 E CA 0.029 56.442 56.400 0.022 0.000 0.922 133 E CB 0.515 30.223 29.700 0.014 0.000 1.001 133 E HN 0.459 nan 8.360 nan 0.000 0.444 134 T N 5.215 119.775 114.554 0.009 0.000 2.792 134 T HA 0.307 4.647 4.350 -0.018 0.000 0.280 134 T C -0.438 174.190 174.700 -0.121 0.000 0.990 134 T CA -0.951 61.096 62.100 -0.089 0.000 0.960 134 T CB 0.833 69.640 68.868 -0.101 0.000 0.939 134 T HN 0.379 nan 8.240 nan 0.000 0.439 135 N N 2.037 120.602 118.700 -0.226 0.000 2.498 135 N HA 0.489 5.218 4.740 -0.018 0.000 0.287 135 N C -1.199 174.077 175.510 -0.391 0.000 1.097 135 N CA -0.267 52.691 53.050 -0.154 0.000 0.973 135 N CB 1.014 39.444 38.487 -0.095 0.000 1.153 135 N HN 0.426 nan 8.380 nan 0.000 0.472 136 F N 0.068 120.049 119.950 0.052 0.000 2.493 136 F HA 0.332 4.849 4.527 -0.018 0.000 0.329 136 F C 0.228 176.003 175.800 -0.042 0.000 1.126 136 F CA -0.475 57.536 58.000 0.018 0.000 0.937 136 F CB 1.944 41.088 39.000 0.239 0.000 1.146 136 F HN 0.110 nan 8.300 nan 0.000 0.442 137 T N 4.662 119.195 114.554 -0.035 0.000 2.881 137 T HA 0.378 4.717 4.350 -0.018 0.000 0.291 137 T C -1.098 173.457 174.700 -0.242 0.000 0.990 137 T CA -0.475 61.568 62.100 -0.094 0.000 0.976 137 T CB 1.351 70.158 68.868 -0.102 0.000 0.970 137 T HN 0.341 nan 8.240 nan 0.000 0.438 138 L N 4.588 125.685 121.223 -0.209 0.000 2.313 138 L HA 0.456 4.785 4.340 -0.018 0.000 0.282 138 L C -0.279 176.370 176.870 -0.368 0.000 1.092 138 L CA 0.073 54.743 54.840 -0.284 0.000 0.831 138 L CB 0.092 42.096 42.059 -0.091 0.000 1.159 138 L HN 0.360 nan 8.230 nan 0.000 0.442 139 K N 3.659 123.650 120.400 -0.681 0.000 2.164 139 K HA 0.680 4.989 4.320 -0.018 0.000 0.258 139 K C -0.779 175.343 176.600 -0.795 0.000 0.951 139 K CA -0.466 55.250 56.287 -0.952 0.000 0.844 139 K CB 1.773 33.080 32.500 -1.988 0.000 1.099 139 K HN 0.695 nan 8.250 nan 0.000 0.435 140 S N 0.616 116.015 115.700 -0.501 0.000 2.543 140 S HA 0.571 5.031 4.470 -0.018 0.000 0.271 140 S C -1.160 173.373 174.600 -0.112 0.000 1.148 140 S CA -0.946 57.102 58.200 -0.255 0.000 0.914 140 S CB 1.977 65.106 63.200 -0.119 0.000 1.096 140 S HN 0.615 nan 8.310 nan 0.000 0.471 141 E N 1.642 121.852 120.200 0.017 0.000 2.375 141 E HA 0.433 4.773 4.350 -0.018 0.000 0.280 141 E C -1.616 175.130 176.600 0.243 0.000 0.972 141 E CA -1.023 55.429 56.400 0.087 0.000 0.782 141 E CB 0.713 30.438 29.700 0.042 0.000 1.229 141 E HN 0.536 nan 8.360 nan 0.000 0.439 142 W N 0.691 122.084 121.300 0.155 0.000 2.213 142 W HA 0.507 5.157 4.660 -0.018 0.000 0.356 142 W C 1.395 177.958 176.519 0.074 0.000 1.273 142 W CA -0.403 57.019 57.345 0.128 0.000 1.391 142 W CB 0.832 30.388 29.460 0.160 0.000 1.187 142 W HN 0.883 nan 8.180 nan 0.000 0.649 143 A N 0.414 123.416 122.820 0.303 0.000 2.125 143 A HA -0.139 4.170 4.320 -0.018 0.000 0.219 143 A C 1.467 179.150 177.584 0.166 0.000 1.156 143 A CA 2.217 54.362 52.037 0.179 0.000 0.671 143 A CB -0.811 18.257 19.000 0.114 0.000 0.794 143 A HN 0.551 nan 8.150 nan 0.000 0.459 144 T N -4.686 110.008 114.554 0.233 0.000 3.200 144 T HA 0.420 4.760 4.350 -0.018 0.000 0.284 144 T C -0.139 174.699 174.700 0.229 0.000 1.009 144 T CA 0.270 62.484 62.100 0.190 0.000 0.907 144 T CB -0.211 68.754 68.868 0.162 0.000 1.120 144 T HN 0.530 nan 8.240 nan 0.000 0.534 145 H N 0.242 119.336 119.070 0.041 0.000 3.153 145 H HA 0.421 4.966 4.556 -0.018 0.000 0.323 145 H C -1.863 173.233 175.328 -0.388 0.000 1.096 145 H CA -0.709 55.218 56.048 -0.202 0.000 1.385 145 H CB 1.295 30.876 29.762 -0.301 0.000 2.027 145 H HN 0.074 nan 8.280 nan 0.000 0.499 146 K N 4.504 124.361 120.400 -0.906 0.000 2.185 146 K HA 0.329 4.638 4.320 -0.018 0.000 0.269 146 K C -0.704 175.184 176.600 -1.186 0.000 0.987 146 K CA -0.636 55.185 56.287 -0.777 0.000 0.865 146 K CB 1.240 33.523 32.500 -0.360 0.000 1.090 146 K HN 0.201 nan 8.250 nan 0.000 0.450 147 F N 1.071 120.529 119.950 -0.819 0.000 2.380 147 F HA 0.311 4.827 4.527 -0.018 0.000 0.321 147 F C 1.005 176.531 175.800 -0.456 0.000 1.103 147 F CA -0.714 56.799 58.000 -0.810 0.000 1.067 147 F CB 0.697 38.945 39.000 -1.252 0.000 1.265 147 F HN 0.488 nan 8.300 nan 0.000 0.517 148 A N 1.443 124.202 122.820 -0.103 0.000 2.540 148 A HA 0.068 4.377 4.320 -0.018 0.000 0.239 148 A C -0.218 177.360 177.584 -0.010 0.000 1.061 148 A CA -0.516 51.502 52.037 -0.032 0.000 0.758 148 A CB -0.364 18.667 19.000 0.050 0.000 0.991 148 A HN 0.637 nan 8.150 nan 0.000 0.502 149 D N 0.361 120.726 120.400 -0.059 0.000 2.399 149 D HA 0.196 4.826 4.640 -0.018 0.000 0.241 149 D C -0.230 176.054 176.300 -0.025 0.000 1.133 149 D CA 0.351 54.302 54.000 -0.082 0.000 0.890 149 D CB 1.047 41.788 40.800 -0.099 0.000 1.201 149 D HN 0.514 nan 8.370 nan 0.000 0.432 150 c N 3.175 121.759 118.600 -0.027 0.000 2.281 150 c HA 0.347 4.906 4.570 -0.018 0.000 0.323 150 c C 0.067 174.171 174.090 0.023 0.000 1.270 150 c CA -0.788 55.547 56.329 0.010 0.000 1.559 150 c CB -0.621 41.900 42.510 0.019 0.000 2.239 150 c HN 0.450 nan 8.230 nan 0.000 0.488 151 K N 4.716 125.137 120.400 0.035 0.000 2.248 151 K HA 0.619 4.928 4.320 -0.018 0.000 0.281 151 K C 0.378 177.043 176.600 0.109 0.000 1.054 151 K CA -0.158 56.166 56.287 0.063 0.000 0.903 151 K CB 1.047 33.569 32.500 0.038 0.000 1.077 151 K HN 0.893 nan 8.250 nan 0.000 0.474 152 A N 3.835 126.774 122.820 0.197 0.000 2.507 152 A HA 0.108 4.417 4.320 -0.018 0.000 0.235 152 A C -0.378 177.288 177.584 0.137 0.000 1.070 152 A CA 0.062 52.229 52.037 0.215 0.000 0.768 152 A CB 0.208 19.436 19.000 0.379 0.000 1.011 152 A HN 0.669 nan 8.150 nan 0.000 0.502 153 K N 0.315 120.762 120.400 0.078 0.000 2.144 153 K HA 0.340 4.649 4.320 -0.018 0.000 0.270 153 K C 1.292 177.924 176.600 0.054 0.000 1.005 153 K CA -0.141 56.175 56.287 0.048 0.000 0.932 153 K CB 0.688 33.194 32.500 0.011 0.000 1.021 153 K HN 0.652 nan 8.250 nan 0.000 0.462 154 R N 0.840 121.370 120.500 0.050 0.000 2.096 154 R HA -0.187 4.142 4.340 -0.018 0.000 0.240 154 R C 0.946 177.261 176.300 0.025 0.000 1.139 154 R CA 1.927 58.057 56.100 0.051 0.000 0.952 154 R CB -0.164 30.158 30.300 0.037 0.000 0.854 154 R HN 0.616 nan 8.270 nan 0.000 0.436 155 D N -0.056 120.345 120.400 0.002 0.000 2.097 155 D HA -0.090 4.539 4.640 -0.018 0.000 0.195 155 D C 0.928 177.199 176.300 -0.048 0.000 0.989 155 D CA 1.668 55.656 54.000 -0.021 0.000 0.827 155 D CB -0.234 40.550 40.800 -0.025 0.000 0.966 155 D HN 0.332 nan 8.370 nan 0.000 0.456 156 T N -1.069 113.450 114.554 -0.059 0.000 3.336 156 T HA 0.312 4.651 4.350 -0.018 0.000 0.384 156 T C -2.060 172.560 174.700 -0.134 0.000 1.704 156 T CA -1.542 60.487 62.100 -0.119 0.000 1.334 156 T CB 1.748 70.540 68.868 -0.128 0.000 1.131 156 T HN -0.061 nan 8.240 nan 0.000 0.684 157 P HA -0.001 nan 4.420 nan 0.000 0.236 157 P C 1.093 178.104 177.300 -0.482 0.000 1.177 157 P CA 0.586 63.601 63.100 -0.141 0.000 0.773 157 P CB -0.026 31.637 31.700 -0.062 0.000 0.878 158 T N -4.536 109.597 114.554 -0.701 0.000 3.145 158 T HA 0.265 4.604 4.350 -0.018 0.000 0.255 158 T C 0.513 174.077 174.700 -1.894 0.000 1.039 158 T CA -0.375 60.892 62.100 -1.388 0.000 0.928 158 T CB -0.287 68.040 68.868 -0.901 0.000 1.029 158 T HN 0.006 nan 8.240 nan 0.000 0.554 159 S N -0.724 114.253 115.700 -1.205 0.000 2.556 159 S HA 0.675 5.134 4.470 -0.018 0.000 0.271 159 S C -1.538 172.918 174.600 -0.240 0.000 1.135 159 S CA -0.661 57.056 58.200 -0.805 0.000 0.858 159 S CB 1.760 64.687 63.200 -0.455 0.000 1.114 159 S HN 0.419 nan 8.310 nan 0.000 0.468 160 c N 2.038 120.643 118.600 0.008 0.000 2.888 160 c HA 0.843 5.402 4.570 -0.018 0.000 0.308 160 c C -0.861 173.240 174.090 0.018 0.000 1.213 160 c CA -0.074 56.320 56.329 0.109 0.000 1.461 160 c CB 1.492 44.160 42.510 0.263 0.000 1.934 160 c HN 0.923 nan 8.230 nan 0.000 0.474 161 T N 3.559 118.098 114.554 -0.026 0.000 2.864 161 T HA 0.412 4.751 4.350 -0.018 0.000 0.299 161 T C 0.034 174.665 174.700 -0.115 0.000 1.011 161 T CA -0.312 61.737 62.100 -0.086 0.000 0.975 161 T CB 0.867 69.679 68.868 -0.093 0.000 0.962 161 T HN 0.997 nan 8.240 nan 0.000 0.448 162 V N 1.561 121.352 119.914 -0.204 0.000 3.332 162 V HA 0.211 4.320 4.120 -0.018 0.000 0.305 162 V C 1.063 176.995 176.094 -0.270 0.000 1.114 162 V CA 0.148 62.272 62.300 -0.293 0.000 1.194 162 V CB 0.541 31.908 31.823 -0.760 0.000 1.027 162 V HN 0.881 nan 8.190 nan 0.000 0.492 163 D N 0.349 120.670 120.400 -0.133 0.000 2.369 163 D HA 0.092 4.722 4.640 -0.018 0.000 0.211 163 D C 0.235 176.535 176.300 0.000 0.000 1.077 163 D CA 0.014 53.985 54.000 -0.048 0.000 0.842 163 D CB -0.388 40.431 40.800 0.031 0.000 0.947 163 D HN 0.839 nan 8.370 nan 0.000 0.509 164 Y N -0.805 119.463 120.300 -0.055 0.000 2.420 164 Y HA 0.715 5.255 4.550 -0.018 0.000 0.334 164 Y C 0.126 175.966 175.900 -0.100 0.000 1.094 164 Y CA -1.640 56.432 58.100 -0.046 0.000 1.126 164 Y CB 1.019 39.484 38.460 0.008 0.000 1.217 164 Y HN -0.310 nan 8.280 nan 0.000 0.462 165 S N 1.514 117.238 115.700 0.041 0.000 2.576 165 S HA 0.165 4.625 4.470 -0.018 0.000 0.276 165 S C -0.145 174.418 174.600 -0.062 0.000 1.339 165 S CA -0.615 57.553 58.200 -0.053 0.000 1.039 165 S CB 0.423 63.620 63.200 -0.005 0.000 0.902 165 S HN 0.750 nan 8.310 nan 0.000 0.516 166 T N 2.532 116.966 114.554 -0.201 0.000 2.928 166 T HA 0.223 4.562 4.350 -0.018 0.000 0.305 166 T C -0.167 174.316 174.700 -0.361 0.000 1.035 166 T CA -0.181 61.724 62.100 -0.325 0.000 1.145 166 T CB 0.217 68.777 68.868 -0.513 0.000 0.963 166 T HN 0.340 nan 8.240 nan 0.000 0.545 167 V N 4.761 124.539 119.914 -0.225 0.000 2.325 167 V HA 0.282 4.391 4.120 -0.018 0.000 0.280 167 V C -0.678 175.320 176.094 -0.161 0.000 1.016 167 V CA -1.044 61.224 62.300 -0.053 0.000 0.818 167 V CB -0.029 32.044 31.823 0.416 0.000 1.019 167 V HN 0.743 nan 8.190 nan 0.000 0.434 168 Y N 4.073 124.298 120.300 -0.126 0.000 2.357 168 Y HA 0.463 5.003 4.550 -0.017 0.000 0.340 168 Y C 0.928 176.584 175.900 -0.408 0.000 1.260 168 Y CA -0.549 57.261 58.100 -0.483 0.000 1.425 168 Y CB 0.132 37.977 38.460 -1.025 0.000 1.326 168 Y HN 0.608 nan 8.280 nan 0.000 0.580 169 F N -2.023 118.013 119.950 0.144 0.000 2.884 169 F HA -0.194 4.322 4.527 -0.018 0.000 0.294 169 F C -0.767 175.017 175.800 -0.026 0.000 0.723 169 F CA -0.428 57.596 58.000 0.040 0.000 1.294 169 F CB -2.254 36.763 39.000 0.028 0.000 1.551 169 F HN 0.114 nan 8.300 nan 0.000 0.363 170 V N -0.032 119.910 119.914 0.047 0.000 2.577 170 V HA 0.417 4.526 4.120 -0.018 0.000 0.303 170 V C 0.265 176.326 176.094 -0.055 0.000 1.042 170 V CA -1.276 60.934 62.300 -0.150 0.000 0.872 170 V CB 2.073 33.572 31.823 -0.539 0.000 0.998 170 V HN 0.106 nan 8.190 nan 0.000 0.423 171 N N 2.837 121.507 118.700 -0.049 0.000 2.492 171 N HA 0.473 5.202 4.740 -0.018 0.000 0.262 171 N C -0.712 174.841 175.510 0.072 0.000 1.202 171 N CA 0.159 53.218 53.050 0.015 0.000 0.926 171 N CB 0.974 39.482 38.487 0.035 0.000 1.078 171 N HN 0.760 nan 8.380 nan 0.000 0.454 172 I N 0.929 121.469 120.570 -0.051 0.000 2.509 172 I HA 0.276 4.435 4.170 -0.018 0.000 0.293 172 I C -0.752 175.247 176.117 -0.196 0.000 1.020 172 I CA -0.878 60.416 61.300 -0.010 0.000 1.088 172 I CB 1.522 39.451 38.000 -0.119 0.000 1.267 172 I HN 0.451 nan 8.210 nan 0.000 0.430 173 E N 6.274 126.484 120.200 0.017 0.000 2.146 173 E HA 0.552 4.891 4.350 -0.018 0.000 0.282 173 E C -1.786 174.884 176.600 0.116 0.000 0.989 173 E CA -0.370 56.092 56.400 0.103 0.000 0.799 173 E CB 1.297 31.139 29.700 0.237 0.000 1.088 173 E HN 0.382 nan 8.360 nan 0.000 0.397 174 V N 5.524 125.529 119.914 0.153 0.000 2.823 174 V HA 0.762 4.872 4.120 -0.018 0.000 0.312 174 V C -0.996 175.250 176.094 0.252 0.000 1.072 174 V CA -0.688 61.687 62.300 0.126 0.000 0.937 174 V CB 1.149 33.083 31.823 0.185 0.000 1.013 174 V HN 0.871 nan 8.190 nan 0.000 0.430 175 W N 2.486 123.692 121.300 -0.156 0.000 3.059 175 W HA 0.809 5.458 4.660 -0.018 0.000 0.329 175 W C -2.386 174.020 176.519 -0.188 0.000 1.246 175 W CA -1.019 56.223 57.345 -0.173 0.000 1.190 175 W CB 0.903 30.137 29.460 -0.376 0.000 1.423 175 W HN 0.371 nan 8.180 nan 0.000 0.571 176 V N 1.680 121.587 119.914 -0.013 0.000 2.581 176 V HA 0.471 4.581 4.120 -0.018 0.000 0.303 176 V C -0.672 175.378 176.094 -0.072 0.000 1.041 176 V CA -0.842 61.279 62.300 -0.298 0.000 0.907 176 V CB 1.493 32.866 31.823 -0.751 0.000 0.994 176 V HN 0.629 nan 8.190 nan 0.000 0.442 177 E N 2.502 122.621 120.200 -0.135 0.000 2.129 177 E HA 0.684 5.024 4.350 -0.018 0.000 0.268 177 E C -0.621 175.889 176.600 -0.149 0.000 0.900 177 E CA -0.570 55.807 56.400 -0.038 0.000 0.755 177 E CB 1.494 31.192 29.700 -0.004 0.000 1.117 177 E HN 0.907 nan 8.360 nan 0.000 0.410 178 A N 4.732 127.452 122.820 -0.167 0.000 2.288 178 A HA 0.504 4.814 4.320 -0.018 0.000 0.320 178 A C -0.627 176.777 177.584 -0.301 0.000 1.217 178 A CA -0.494 51.296 52.037 -0.411 0.000 0.840 178 A CB 1.008 19.830 19.000 -0.296 0.000 1.179 178 A HN 0.744 nan 8.150 nan 0.000 0.504 179 E N 2.164 122.145 120.200 -0.365 0.000 2.321 179 E HA 0.497 4.836 4.350 -0.018 0.000 0.278 179 E C -1.502 174.988 176.600 -0.184 0.000 0.902 179 E CA -0.645 55.632 56.400 -0.206 0.000 0.758 179 E CB 1.499 31.119 29.700 -0.132 0.000 1.213 179 E HN 0.839 nan 8.360 nan 0.000 0.426 180 N N 1.813 120.444 118.700 -0.114 0.000 2.732 180 N HA 0.364 5.093 4.740 -0.018 0.000 0.259 180 N C 0.287 175.769 175.510 -0.046 0.000 1.402 180 N CA -0.075 52.930 53.050 -0.076 0.000 0.829 180 N CB 0.740 39.190 38.487 -0.063 0.000 1.495 180 N HN 0.399 nan 8.380 nan 0.000 0.511 181 A N -0.052 122.748 122.820 -0.032 0.000 2.054 181 A HA -0.135 4.174 4.320 -0.018 0.000 0.223 181 A C 1.488 179.061 177.584 -0.019 0.000 1.169 181 A CA 1.552 53.575 52.037 -0.024 0.000 0.655 181 A CB -0.984 18.003 19.000 -0.023 0.000 0.812 181 A HN 0.614 nan 8.150 nan 0.000 0.462 182 L N -2.219 118.994 121.223 -0.016 0.000 2.607 182 L HA 0.376 4.705 4.340 -0.018 0.000 0.228 182 L C 0.976 177.841 176.870 -0.008 0.000 1.123 182 L CA 0.272 55.108 54.840 -0.007 0.000 0.890 182 L CB 0.067 42.127 42.059 0.003 0.000 1.103 182 L HN 0.512 nan 8.230 nan 0.000 0.468 183 G N -0.084 108.704 108.800 -0.020 0.000 2.377 183 G HA2 0.214 4.164 3.960 -0.018 0.000 0.297 183 G HA3 0.214 4.164 3.960 -0.018 0.000 0.297 183 G C -2.020 172.857 174.900 -0.038 0.000 1.547 183 G CA -0.636 44.452 45.100 -0.021 0.000 0.833 183 G HN -0.190 nan 8.290 nan 0.000 0.583 184 K N -0.060 120.323 120.400 -0.029 0.000 2.378 184 K HA 0.789 5.098 4.320 -0.018 0.000 0.252 184 K C -1.574 175.015 176.600 -0.019 0.000 0.931 184 K CA -0.820 55.445 56.287 -0.035 0.000 0.794 184 K CB 2.600 35.087 32.500 -0.021 0.000 1.181 184 K HN 0.740 nan 8.250 nan 0.000 0.425 185 V N 2.046 121.948 119.914 -0.019 0.000 3.120 185 V HA 0.533 4.643 4.120 -0.018 0.000 0.303 185 V C -1.398 174.716 176.094 0.033 0.000 1.238 185 V CA -0.356 61.947 62.300 0.006 0.000 1.008 185 V CB 2.451 34.279 31.823 0.008 0.000 1.064 185 V HN 0.997 nan 8.190 nan 0.000 0.434 186 T N 1.276 115.865 114.554 0.060 0.000 2.885 186 T HA 0.734 5.074 4.350 -0.018 0.000 0.285 186 T C 0.072 174.839 174.700 0.112 0.000 1.019 186 T CA 0.104 62.281 62.100 0.128 0.000 1.010 186 T CB 1.556 70.513 68.868 0.149 0.000 1.022 186 T HN 1.401 nan 8.240 nan 0.000 0.466 187 S N 2.154 117.947 115.700 0.154 0.000 2.634 187 S HA 0.333 4.792 4.470 -0.018 0.000 0.261 187 S C -0.300 174.403 174.600 0.173 0.000 1.271 187 S CA -0.732 57.549 58.200 0.136 0.000 0.985 187 S CB -0.044 63.230 63.200 0.123 0.000 0.968 187 S HN 0.757 nan 8.310 nan 0.000 0.568 188 D N 0.774 121.258 120.400 0.140 0.000 2.382 188 D HA 0.190 4.820 4.640 -0.018 0.000 0.240 188 D C 0.104 176.565 176.300 0.268 0.000 1.146 188 D CA 0.300 54.374 54.000 0.124 0.000 0.897 188 D CB 0.017 40.867 40.800 0.085 0.000 1.197 188 D HN 0.601 nan 8.370 nan 0.000 0.432 189 H N 0.139 119.221 119.070 0.021 0.000 2.582 189 H HA 0.379 4.924 4.556 -0.018 0.000 0.345 189 H C 0.273 175.688 175.328 0.144 0.000 1.104 189 H CA -0.659 55.449 56.048 0.101 0.000 1.390 189 H CB 1.134 30.870 29.762 -0.042 0.000 1.461 189 H HN 0.306 nan 8.280 nan 0.000 0.551 190 I N 0.183 120.946 120.570 0.322 0.000 2.797 190 I HA 0.459 4.618 4.170 -0.018 0.000 0.307 190 I C -0.597 175.695 176.117 0.291 0.000 1.033 190 I CA -0.986 60.494 61.300 0.299 0.000 1.071 190 I CB 2.187 40.388 38.000 0.336 0.000 1.255 190 I HN 0.445 nan 8.210 nan 0.000 0.445 191 N N 3.781 122.648 118.700 0.278 0.000 2.310 191 N HA 0.629 5.359 4.740 -0.018 0.000 0.292 191 N C -1.732 173.922 175.510 0.240 0.000 1.049 191 N CA -0.216 52.923 53.050 0.148 0.000 0.849 191 N CB 2.553 41.112 38.487 0.120 0.000 1.532 191 N HN 0.739 nan 8.380 nan 0.000 0.479 192 F N -0.113 119.926 119.950 0.149 0.000 2.741 192 F HA 0.419 4.935 4.527 -0.018 0.000 0.311 192 F C -1.296 174.622 175.800 0.197 0.000 1.149 192 F CA -1.125 56.973 58.000 0.163 0.000 0.930 192 F CB 0.822 39.913 39.000 0.151 0.000 1.312 192 F HN 0.081 nan 8.300 nan 0.000 0.450 193 D N 2.303 123.012 120.400 0.515 0.000 2.317 193 D HA 0.394 5.023 4.640 -0.018 0.000 0.234 193 D C -1.989 174.608 176.300 0.496 0.000 1.112 193 D CA -2.289 51.940 54.000 0.380 0.000 0.840 193 D CB 2.056 43.088 40.800 0.386 0.000 1.078 193 D HN 0.246 nan 8.370 nan 0.000 0.486 194 P HA -0.181 nan 4.420 nan 0.000 0.218 194 P C 1.527 178.998 177.300 0.286 0.000 1.146 194 P CA 0.433 63.783 63.100 0.417 0.000 0.820 194 P CB 0.390 32.197 31.700 0.179 0.000 0.778 195 V N -1.773 118.212 119.914 0.120 0.000 2.688 195 V HA -0.216 3.893 4.120 -0.018 0.000 0.256 195 V C 1.189 177.092 176.094 -0.318 0.000 1.084 195 V CA 1.720 63.892 62.300 -0.214 0.000 1.103 195 V CB -1.069 30.408 31.823 -0.577 0.000 0.688 195 V HN 0.119 nan 8.190 nan 0.000 0.480 196 Y N -0.438 119.901 120.300 0.064 0.000 2.493 196 Y HA 0.316 4.855 4.550 -0.018 0.000 0.275 196 Y C 1.444 177.294 175.900 -0.082 0.000 1.183 196 Y CA -0.223 57.865 58.100 -0.021 0.000 1.258 196 Y CB 0.319 38.781 38.460 0.003 0.000 1.108 196 Y HN 0.130 nan 8.280 nan 0.000 0.521 197 K N 0.168 120.617 120.400 0.082 0.000 2.676 197 K HA 0.295 4.604 4.320 -0.018 0.000 0.205 197 K C -0.453 176.264 176.600 0.194 0.000 1.084 197 K CA -0.032 56.308 56.287 0.088 0.000 1.057 197 K CB 0.944 33.438 32.500 -0.011 0.000 0.791 197 K HN -0.038 nan 8.250 nan 0.000 0.484 198 V N 1.836 121.808 119.914 0.096 0.000 2.649 198 V HA 0.208 4.317 4.120 -0.018 0.000 0.292 198 V C 0.559 176.711 176.094 0.096 0.000 1.055 198 V CA -0.386 61.957 62.300 0.071 0.000 1.023 198 V CB 1.496 33.290 31.823 -0.049 0.000 0.992 198 V HN 0.038 nan 8.190 nan 0.000 0.480 199 K N 5.732 126.163 120.400 0.052 0.000 2.540 199 K HA 0.402 4.712 4.320 -0.018 0.000 0.218 199 K C -2.792 173.792 176.600 -0.026 0.000 1.017 199 K CA -2.082 54.217 56.287 0.020 0.000 1.029 199 K CB 1.685 34.142 32.500 -0.071 0.000 1.348 199 K HN 0.363 nan 8.250 nan 0.000 0.508 200 P HA 0.069 nan 4.420 nan 0.000 0.271 200 P C -0.375 176.909 177.300 -0.027 0.000 1.233 200 P CA -0.131 62.945 63.100 -0.040 0.000 0.789 200 P CB 0.659 32.322 31.700 -0.062 0.000 0.951 201 N N 0.988 119.680 118.700 -0.013 0.000 2.424 201 N HA 0.210 4.939 4.740 -0.018 0.000 0.257 201 N C -2.132 173.387 175.510 0.016 0.000 1.250 201 N CA -1.213 51.832 53.050 -0.009 0.000 0.946 201 N CB 0.020 38.497 38.487 -0.016 0.000 1.175 201 N HN 0.413 nan 8.380 nan 0.000 0.477 202 P HA 0.236 nan 4.420 nan 0.000 0.279 202 P C -2.721 174.654 177.300 0.124 0.000 1.252 202 P CA -1.319 61.808 63.100 0.045 0.000 0.811 202 P CB 0.388 32.109 31.700 0.036 0.000 1.035 203 P HA 0.020 nan 4.420 nan 0.000 0.267 203 P C -0.123 177.327 177.300 0.251 0.000 1.200 203 P CA 0.911 64.125 63.100 0.191 0.000 0.772 203 P CB 0.071 31.711 31.700 -0.101 0.000 0.855 204 H N 0.487 119.654 119.070 0.162 0.000 2.869 204 H HA 0.436 4.982 4.556 -0.016 0.000 0.342 204 H C -0.268 175.165 175.328 0.175 0.000 1.250 204 H CA -1.269 54.862 56.048 0.138 0.000 1.217 204 H CB 0.577 30.401 29.762 0.104 0.000 1.917 204 H HN 0.482 nan 8.280 nan 0.000 0.586 205 N N -0.658 118.084 118.700 0.071 0.000 2.754 205 N HA -0.213 4.516 4.740 -0.018 0.000 0.248 205 N C -0.808 174.748 175.510 0.077 0.000 1.093 205 N CA 0.183 53.242 53.050 0.016 0.000 0.699 205 N CB -0.812 37.594 38.487 -0.134 0.000 1.016 205 N HN 0.333 nan 8.380 nan 0.000 0.552 206 L N 1.274 122.575 121.223 0.130 0.000 2.410 206 L HA 0.278 4.608 4.340 -0.018 0.000 0.273 206 L C -0.026 176.910 176.870 0.110 0.000 1.144 206 L CA 0.839 55.777 54.840 0.164 0.000 0.863 206 L CB 1.301 43.452 42.059 0.154 0.000 1.140 206 L HN 0.046 nan 8.230 nan 0.000 0.463 207 S N 3.376 119.128 115.700 0.086 0.000 2.536 207 S HA 0.676 5.135 4.470 -0.018 0.000 0.287 207 S C -0.989 173.596 174.600 -0.026 0.000 1.101 207 S CA -0.655 57.564 58.200 0.032 0.000 0.950 207 S CB 2.017 65.224 63.200 0.012 0.000 1.056 207 S HN 0.351 nan 8.310 nan 0.000 0.481 208 V N 4.379 124.267 119.914 -0.043 0.000 2.370 208 V HA 0.546 4.655 4.120 -0.018 0.000 0.283 208 V C -0.748 175.296 176.094 -0.083 0.000 1.023 208 V CA -0.525 61.700 62.300 -0.125 0.000 0.857 208 V CB 1.043 32.809 31.823 -0.095 0.000 0.985 208 V HN 0.696 nan 8.190 nan 0.000 0.443 209 I N 3.729 124.231 120.570 -0.113 0.000 2.545 209 I HA 0.389 4.549 4.170 -0.018 0.000 0.292 209 I C -0.250 175.789 176.117 -0.129 0.000 1.040 209 I CA -0.937 60.305 61.300 -0.097 0.000 1.068 209 I CB 2.085 40.038 38.000 -0.078 0.000 1.251 209 I HN 0.560 nan 8.210 nan 0.000 0.424 210 N N 3.208 121.808 118.700 -0.166 0.000 2.421 210 N HA 0.111 4.840 4.740 -0.018 0.000 0.260 210 N C 1.210 176.657 175.510 -0.105 0.000 1.173 210 N CA -0.143 52.754 53.050 -0.256 0.000 0.960 210 N CB 0.717 38.815 38.487 -0.649 0.000 1.273 210 N HN 0.627 nan 8.380 nan 0.000 0.497 211 S N 1.802 117.459 115.700 -0.071 0.000 2.327 211 S HA 0.004 4.463 4.470 -0.018 0.000 0.213 211 S C 0.630 175.246 174.600 0.026 0.000 1.032 211 S CA 0.264 58.447 58.200 -0.029 0.000 0.960 211 S CB -0.187 62.975 63.200 -0.063 0.000 0.900 211 S HN 0.464 nan 8.310 nan 0.000 0.469 212 E N 1.179 121.393 120.200 0.023 0.000 2.392 212 E HA 0.183 4.522 4.350 -0.018 0.000 0.259 212 E C -0.322 176.381 176.600 0.170 0.000 1.108 212 E CA -0.111 56.322 56.400 0.055 0.000 0.916 212 E CB 0.456 30.166 29.700 0.018 0.000 0.989 212 E HN 0.355 nan 8.360 nan 0.000 0.432 213 E N 1.770 122.037 120.200 0.112 0.000 2.303 213 E HA 0.111 4.450 4.350 -0.018 0.000 0.211 213 E C -0.844 175.787 176.600 0.051 0.000 1.223 213 E CA 0.064 56.507 56.400 0.072 0.000 1.344 213 E CB -0.306 29.368 29.700 -0.042 0.000 1.299 213 E HN 0.305 nan 8.360 nan 0.000 0.441 214 L N -0.734 120.581 121.223 0.154 0.000 2.298 214 L HA 0.382 4.712 4.340 -0.018 0.000 0.268 214 L C 1.173 178.185 176.870 0.236 0.000 1.010 214 L CA -0.411 54.501 54.840 0.120 0.000 0.812 214 L CB 1.621 43.721 42.059 0.068 0.000 1.331 214 L HN 0.083 nan 8.230 nan 0.000 0.450 215 S N -2.585 113.214 115.700 0.165 0.000 2.539 215 S HA 0.007 4.466 4.470 -0.018 0.000 0.221 215 S C 0.812 175.497 174.600 0.141 0.000 0.987 215 S CA 0.230 58.546 58.200 0.193 0.000 0.929 215 S CB 0.053 63.345 63.200 0.153 0.000 0.832 215 S HN 0.630 nan 8.310 nan 0.000 0.492 216 S N 0.372 116.128 115.700 0.094 0.000 2.601 216 S HA 0.549 5.008 4.470 -0.018 0.000 0.244 216 S C -0.305 174.299 174.600 0.007 0.000 1.001 216 S CA -0.551 57.685 58.200 0.060 0.000 0.984 216 S CB -0.465 62.765 63.200 0.051 0.000 0.842 216 S HN 0.321 nan 8.310 nan 0.000 0.474 217 I N 1.383 121.956 120.570 0.005 0.000 2.533 217 I HA 0.530 4.689 4.170 -0.018 0.000 0.290 217 I C -0.902 175.172 176.117 -0.072 0.000 1.056 217 I CA -0.586 60.686 61.300 -0.046 0.000 1.057 217 I CB 2.140 40.117 38.000 -0.037 0.000 1.240 217 I HN 0.221 nan 8.210 nan 0.000 0.423 218 L N 5.423 126.584 121.223 -0.104 0.000 2.410 218 L HA 0.540 4.870 4.340 -0.018 0.000 0.270 218 L C -0.532 176.230 176.870 -0.179 0.000 0.983 218 L CA -0.818 53.945 54.840 -0.129 0.000 0.822 218 L CB 2.197 44.213 42.059 -0.073 0.000 1.285 218 L HN 0.476 nan 8.230 nan 0.000 0.409 219 K N 3.888 124.178 120.400 -0.182 0.000 2.213 219 K HA 0.549 4.858 4.320 -0.018 0.000 0.270 219 K C -1.246 175.241 176.600 -0.188 0.000 1.002 219 K CA -0.562 55.624 56.287 -0.169 0.000 0.868 219 K CB 1.306 33.724 32.500 -0.137 0.000 1.093 219 K HN 0.544 nan 8.250 nan 0.000 0.454 220 L N 3.864 125.009 121.223 -0.130 0.000 2.289 220 L HA 0.370 4.699 4.340 -0.018 0.000 0.285 220 L C 0.069 176.972 176.870 0.055 0.000 1.049 220 L CA -0.352 54.458 54.840 -0.049 0.000 0.804 220 L CB 1.733 43.841 42.059 0.081 0.000 1.195 220 L HN 0.822 nan 8.230 nan 0.000 0.428 221 T N -0.543 114.049 114.554 0.063 0.000 2.906 221 T HA 0.757 5.096 4.350 -0.018 0.000 0.295 221 T C -1.098 173.690 174.700 0.147 0.000 1.061 221 T CA -0.672 61.383 62.100 -0.074 0.000 1.000 221 T CB 1.999 70.785 68.868 -0.137 0.000 1.103 221 T HN 0.687 nan 8.240 nan 0.000 0.486 222 W N -0.489 120.765 121.300 -0.076 0.000 2.982 222 W HA 0.648 5.305 4.660 -0.006 0.000 0.344 222 W C -1.932 174.523 176.519 -0.107 0.000 1.215 222 W CA -1.048 56.245 57.345 -0.085 0.000 1.182 222 W CB 0.329 29.764 29.460 -0.043 0.000 1.437 222 W HN 0.663 nan 8.180 nan 0.000 0.570 223 T N 3.357 117.974 114.554 0.105 0.000 2.758 223 T HA 0.297 4.636 4.350 -0.018 0.000 0.285 223 T C -0.180 174.669 174.700 0.248 0.000 0.981 223 T CA -0.561 61.516 62.100 -0.037 0.000 0.965 223 T CB 0.321 68.938 68.868 -0.419 0.000 0.927 223 T HN 0.360 nan 8.240 nan 0.000 0.448 224 N N 4.276 123.181 118.700 0.342 0.000 2.415 224 N HA 0.220 4.950 4.740 -0.018 0.000 0.248 224 N C -2.240 173.469 175.510 0.332 0.000 1.271 224 N CA -1.205 52.096 53.050 0.420 0.000 0.913 224 N CB 0.555 39.264 38.487 0.369 0.000 1.129 224 N HN 0.367 nan 8.380 nan 0.000 0.444 225 P HA 0.132 nan 4.420 nan 0.000 0.275 225 P C 0.137 177.516 177.300 0.132 0.000 1.228 225 P CA -0.169 63.046 63.100 0.192 0.000 0.786 225 P CB 0.762 32.530 31.700 0.114 0.000 0.927 226 S N 1.720 117.481 115.700 0.102 0.000 2.423 226 S HA -0.191 4.269 4.470 -0.018 0.000 0.238 226 S C 1.726 176.355 174.600 0.047 0.000 1.028 226 S CA 0.975 59.221 58.200 0.076 0.000 1.000 226 S CB -0.921 62.315 63.200 0.059 0.000 0.797 226 S HN 0.501 nan 8.310 nan 0.000 0.487 227 I N 2.628 123.212 120.570 0.024 0.000 2.953 227 I HA -0.196 3.963 4.170 -0.018 0.000 0.271 227 I C 1.959 178.050 176.117 -0.042 0.000 1.286 227 I CA 0.875 62.158 61.300 -0.028 0.000 1.449 227 I CB -0.330 37.634 38.000 -0.059 0.000 1.086 227 I HN 0.312 nan 8.210 nan 0.000 0.483 228 K N -0.375 120.032 120.400 0.012 0.000 2.360 228 K HA -0.101 4.208 4.320 -0.018 0.000 0.201 228 K C 1.791 178.403 176.600 0.019 0.000 1.046 228 K CA 1.366 57.667 56.287 0.024 0.000 0.945 228 K CB -0.695 31.852 32.500 0.079 0.000 0.750 228 K HN 0.441 nan 8.250 nan 0.000 0.464 229 S N 0.139 115.850 115.700 0.019 0.000 2.481 229 S HA -0.013 4.446 4.470 -0.018 0.000 0.231 229 S C 1.755 176.374 174.600 0.032 0.000 0.996 229 S CA 0.549 58.769 58.200 0.033 0.000 0.942 229 S CB 0.124 63.352 63.200 0.048 0.000 0.768 229 S HN 0.168 nan 8.310 nan 0.000 0.520 230 V N 1.250 121.144 119.914 -0.034 0.000 3.151 230 V HA 0.440 4.550 4.120 -0.018 0.000 0.241 230 V C 0.680 176.741 176.094 -0.056 0.000 1.173 230 V CA 0.480 62.735 62.300 -0.075 0.000 1.154 230 V CB 0.101 31.660 31.823 -0.442 0.000 0.898 230 V HN 0.669 nan 8.190 nan 0.000 0.473 231 I N -2.297 118.205 120.570 -0.114 0.000 2.892 231 I HA 0.561 4.720 4.170 -0.018 0.000 0.306 231 I C -0.829 175.256 176.117 -0.053 0.000 1.078 231 I CA -0.986 60.256 61.300 -0.096 0.000 1.032 231 I CB 2.336 40.229 38.000 -0.179 0.000 1.229 231 I HN -0.159 nan 8.210 nan 0.000 0.435 232 I N 4.189 124.736 120.570 -0.040 0.000 2.342 232 I HA 0.307 4.467 4.170 -0.018 0.000 0.291 232 I C -0.161 175.919 176.117 -0.062 0.000 1.010 232 I CA -0.449 60.842 61.300 -0.015 0.000 1.308 232 I CB 1.304 39.308 38.000 0.007 0.000 1.400 232 I HN 0.391 nan 8.210 nan 0.000 0.488 233 L N 6.729 127.915 121.223 -0.062 0.000 2.399 233 L HA 0.442 4.772 4.340 -0.018 0.000 0.266 233 L C 0.036 176.749 176.870 -0.262 0.000 1.114 233 L CA -0.376 54.323 54.840 -0.235 0.000 0.804 233 L CB 1.076 42.929 42.059 -0.343 0.000 1.146 233 L HN 0.557 nan 8.230 nan 0.000 0.451 234 K N 1.206 121.346 120.400 -0.435 0.000 2.385 234 K HA 0.579 4.888 4.320 -0.018 0.000 0.248 234 K C -1.798 174.595 176.600 -0.346 0.000 0.955 234 K CA -0.578 55.594 56.287 -0.191 0.000 0.816 234 K CB 1.818 34.253 32.500 -0.107 0.000 1.250 234 K HN 0.302 nan 8.250 nan 0.000 0.434 235 Y N 0.011 120.419 120.300 0.180 0.000 2.638 235 Y HA 0.384 4.924 4.550 -0.016 0.000 0.339 235 Y C -0.532 175.421 175.900 0.087 0.000 1.084 235 Y CA -1.013 57.175 58.100 0.147 0.000 1.068 235 Y CB 2.181 40.630 38.460 -0.018 0.000 1.294 235 Y HN 0.544 nan 8.280 nan 0.000 0.480 236 N N 1.098 119.860 118.700 0.102 0.000 2.504 236 N HA 0.541 5.270 4.740 -0.018 0.000 0.280 236 N C -1.745 173.792 175.510 0.045 0.000 1.052 236 N CA -0.340 52.676 53.050 -0.056 0.000 0.887 236 N CB 1.352 39.596 38.487 -0.404 0.000 1.323 236 N HN 0.411 nan 8.380 nan 0.000 0.509 237 I N 2.340 122.914 120.570 0.007 0.000 2.339 237 I HA 0.229 4.389 4.170 -0.018 0.000 0.290 237 I C -0.150 176.035 176.117 0.114 0.000 0.994 237 I CA -0.373 60.936 61.300 0.016 0.000 1.191 237 I CB 1.418 39.344 38.000 -0.125 0.000 1.343 237 I HN 0.332 nan 8.210 nan 0.000 0.458 238 Q N 5.918 125.761 119.800 0.072 0.000 2.306 238 Q HA 0.592 4.922 4.340 -0.018 0.000 0.265 238 Q C -1.599 174.570 176.000 0.283 0.000 1.022 238 Q CA -0.827 55.006 55.803 0.050 0.000 0.853 238 Q CB 2.923 31.384 28.738 -0.462 0.000 1.327 238 Q HN 0.569 nan 8.270 nan 0.000 0.449 239 Y N -1.228 119.151 120.300 0.132 0.000 2.581 239 Y HA 0.729 5.270 4.550 -0.015 0.000 0.337 239 Y C -1.412 174.471 175.900 -0.028 0.000 1.108 239 Y CA -1.281 56.768 58.100 -0.084 0.000 1.033 239 Y CB 1.277 39.468 38.460 -0.449 0.000 1.318 239 Y HN 0.727 nan 8.280 nan 0.000 0.459 240 R N -0.295 120.084 120.500 -0.201 0.000 2.733 240 R HA 0.663 4.992 4.340 -0.018 0.000 0.272 240 R C -1.395 174.776 176.300 -0.215 0.000 1.029 240 R CA -0.629 55.279 56.100 -0.321 0.000 0.888 240 R CB 1.269 31.191 30.300 -0.630 0.000 1.251 240 R HN 0.914 nan 8.270 nan 0.000 0.464 241 T N -1.063 113.302 114.554 -0.315 0.000 2.899 241 T HA 0.111 4.451 4.350 -0.018 0.000 0.295 241 T C 0.975 175.428 174.700 -0.411 0.000 1.033 241 T CA -0.610 61.170 62.100 -0.534 0.000 1.084 241 T CB 1.397 69.972 68.868 -0.489 0.000 0.979 241 T HN 0.774 nan 8.240 nan 0.000 0.532 242 K N 0.698 120.875 120.400 -0.371 0.000 2.293 242 K HA -0.166 4.143 4.320 -0.018 0.000 0.204 242 K C 1.176 177.623 176.600 -0.256 0.000 1.045 242 K CA 1.819 57.945 56.287 -0.268 0.000 0.933 242 K CB -0.302 32.076 32.500 -0.202 0.000 0.736 242 K HN 0.698 nan 8.250 nan 0.000 0.463 243 D N -0.604 119.638 120.400 -0.262 0.000 2.417 243 D HA 0.134 4.763 4.640 -0.018 0.000 0.207 243 D C 0.105 176.265 176.300 -0.233 0.000 1.075 243 D CA 0.380 54.248 54.000 -0.219 0.000 0.851 243 D CB 0.211 40.902 40.800 -0.181 0.000 0.976 243 D HN 0.260 nan 8.370 nan 0.000 0.505 244 A N 1.116 123.768 122.820 -0.280 0.000 2.507 244 A HA 0.187 4.496 4.320 -0.018 0.000 0.235 244 A C 1.484 178.878 177.584 -0.315 0.000 1.070 244 A CA 0.396 52.264 52.037 -0.281 0.000 0.768 244 A CB 0.429 19.240 19.000 -0.315 0.000 1.011 244 A HN 0.148 nan 8.150 nan 0.000 0.502 245 S N -0.272 115.270 115.700 -0.263 0.000 2.492 245 S HA 0.147 4.606 4.470 -0.018 0.000 0.218 245 S C 0.774 175.203 174.600 -0.286 0.000 1.016 245 S CA 0.696 58.748 58.200 -0.246 0.000 0.916 245 S CB -0.453 62.651 63.200 -0.160 0.000 0.791 245 S HN 1.312 nan 8.310 nan 0.000 0.513 246 T N -1.486 112.893 114.554 -0.292 0.000 2.932 246 T HA 0.677 5.016 4.350 -0.018 0.000 0.289 246 T C -1.104 173.387 174.700 -0.348 0.000 1.039 246 T CA -0.987 60.964 62.100 -0.249 0.000 1.024 246 T CB 0.855 69.650 68.868 -0.122 0.000 1.090 246 T HN 0.370 nan 8.240 nan 0.000 0.496 247 W N 0.949 122.118 121.300 -0.217 0.000 2.381 247 W HA 0.638 5.287 4.660 -0.019 0.000 0.329 247 W C 0.549 176.893 176.519 -0.293 0.000 1.157 247 W CA -0.391 56.783 57.345 -0.285 0.000 1.240 247 W CB 1.297 30.565 29.460 -0.319 0.000 1.199 247 W HN 0.681 nan 8.180 nan 0.000 0.579 248 S N 0.848 116.431 115.700 -0.194 0.000 2.758 248 S HA 0.577 5.036 4.470 -0.018 0.000 0.292 248 S C -0.947 173.553 174.600 -0.166 0.000 1.131 248 S CA -0.812 57.204 58.200 -0.307 0.000 0.997 248 S CB 1.664 64.434 63.200 -0.717 0.000 1.111 248 S HN 0.496 nan 8.310 nan 0.000 0.552 249 Q N 0.534 120.332 119.800 -0.004 0.000 2.340 249 Q HA 0.460 4.790 4.340 -0.018 0.000 0.276 249 Q C -1.757 174.391 176.000 0.247 0.000 1.048 249 Q CA -0.673 55.219 55.803 0.148 0.000 0.832 249 Q CB 0.994 29.770 28.738 0.064 0.000 1.373 249 Q HN 0.488 nan 8.270 nan 0.000 0.409 250 I N 4.319 125.030 120.570 0.235 0.000 2.754 250 I HA 0.166 4.325 4.170 -0.018 0.000 0.285 250 I C -2.110 174.055 176.117 0.079 0.000 1.166 250 I CA -1.715 59.664 61.300 0.132 0.000 1.417 250 I CB 0.358 38.281 38.000 -0.128 0.000 1.382 250 I HN 0.517 nan 8.210 nan 0.000 0.588 251 P HA 0.071 nan 4.420 nan 0.000 0.266 251 P C -2.075 175.266 177.300 0.068 0.000 1.215 251 P CA -0.881 62.270 63.100 0.087 0.000 0.763 251 P CB 0.093 31.855 31.700 0.104 0.000 0.806 252 P HA -0.276 nan 4.420 nan 0.000 0.218 252 P C 1.467 178.829 177.300 0.103 0.000 1.152 252 P CA 1.535 64.688 63.100 0.088 0.000 0.857 252 P CB -0.222 31.540 31.700 0.104 0.000 0.787 253 E N -0.036 120.223 120.200 0.098 0.000 2.160 253 E HA -0.229 4.110 4.350 -0.018 0.000 0.195 253 E C 0.963 177.636 176.600 0.122 0.000 0.991 253 E CA 1.653 58.114 56.400 0.103 0.000 0.810 253 E CB -1.260 28.494 29.700 0.089 0.000 0.742 253 E HN 0.316 nan 8.360 nan 0.000 0.466 254 D N 0.927 121.407 120.400 0.133 0.000 2.317 254 D HA -0.054 4.576 4.640 -0.018 0.000 0.211 254 D C 0.784 177.206 176.300 0.203 0.000 0.966 254 D CA 1.685 55.804 54.000 0.198 0.000 0.876 254 D CB 0.180 41.147 40.800 0.278 0.000 0.927 254 D HN 0.377 nan 8.370 nan 0.000 0.519 255 T N -2.754 111.869 114.554 0.116 0.000 3.374 255 T HA 0.603 4.943 4.350 -0.018 0.000 0.267 255 T C 0.851 175.710 174.700 0.264 0.000 0.996 255 T CA -0.547 61.640 62.100 0.146 0.000 0.977 255 T CB 0.647 69.509 68.868 -0.009 0.000 1.149 255 T HN -0.018 nan 8.240 nan 0.000 0.517 256 A N 0.523 123.470 122.820 0.212 0.000 2.307 256 A HA 0.665 4.974 4.320 -0.018 0.000 0.218 256 A C 0.910 178.600 177.584 0.176 0.000 1.228 256 A CA -0.327 51.819 52.037 0.181 0.000 0.857 256 A CB -0.051 19.025 19.000 0.127 0.000 0.897 256 A HN 0.581 nan 8.150 nan 0.000 0.495 257 S N -1.439 114.409 115.700 0.246 0.000 2.570 257 S HA 0.464 4.923 4.470 -0.018 0.000 0.270 257 S C -0.281 174.533 174.600 0.357 0.000 1.149 257 S CA -0.389 57.941 58.200 0.218 0.000 0.837 257 S CB 0.934 64.222 63.200 0.146 0.000 1.124 257 S HN 0.221 nan 8.310 nan 0.000 0.465 258 T N 4.248 118.984 114.554 0.303 0.000 2.867 258 T HA 0.236 4.575 4.350 -0.018 0.000 0.290 258 T C 0.142 175.019 174.700 0.294 0.000 1.025 258 T CA 0.640 62.974 62.100 0.390 0.000 1.146 258 T CB -0.498 68.501 68.868 0.218 0.000 1.024 258 T HN 0.740 nan 8.240 nan 0.000 0.519 259 R N 0.205 120.876 120.500 0.285 0.000 2.728 259 R HA 0.532 4.861 4.340 -0.018 0.000 0.274 259 R C -0.831 175.316 176.300 -0.255 0.000 1.032 259 R CA -1.028 55.072 56.100 -0.001 0.000 0.866 259 R CB 0.718 31.015 30.300 -0.004 0.000 1.263 259 R HN 0.398 nan 8.270 nan 0.000 0.475 260 S N -0.230 115.093 115.700 -0.628 0.000 2.730 260 S HA 0.218 4.678 4.470 -0.018 0.000 0.244 260 S C -0.355 173.251 174.600 -1.657 0.000 1.022 260 S CA 0.092 57.525 58.200 -1.279 0.000 1.014 260 S CB 0.456 63.267 63.200 -0.649 0.000 0.963 260 S HN 0.742 nan 8.310 nan 0.000 0.540 261 S N 0.621 115.541 115.700 -1.300 0.000 2.587 261 S HA 0.816 5.275 4.470 -0.018 0.000 0.269 261 S C -1.622 172.876 174.600 -0.171 0.000 1.154 261 S CA -0.808 56.945 58.200 -0.744 0.000 0.824 261 S CB 1.846 64.803 63.200 -0.404 0.000 1.118 261 S HN 0.184 nan 8.310 nan 0.000 0.462 262 F N 0.374 120.254 119.950 -0.117 0.000 2.654 262 F HA 0.555 5.072 4.527 -0.016 0.000 0.314 262 F C -1.141 174.630 175.800 -0.049 0.000 1.116 262 F CA -0.021 57.977 58.000 -0.003 0.000 1.017 262 F CB 2.052 41.146 39.000 0.157 0.000 1.285 262 F HN 0.740 nan 8.300 nan 0.000 0.448 263 T N 5.349 119.510 114.554 -0.654 0.000 2.743 263 T HA 0.509 4.848 4.350 -0.018 0.000 0.292 263 T C -0.717 173.709 174.700 -0.456 0.000 0.972 263 T CA -0.415 61.430 62.100 -0.425 0.000 0.967 263 T CB 0.934 69.590 68.868 -0.352 0.000 0.926 263 T HN 0.346 nan 8.240 nan 0.000 0.459 264 V N 5.241 125.063 119.914 -0.153 0.000 2.498 264 V HA 0.308 4.418 4.120 -0.018 0.000 0.279 264 V C 0.318 176.332 176.094 -0.133 0.000 1.048 264 V CA -0.473 61.784 62.300 -0.071 0.000 0.967 264 V CB 1.142 32.932 31.823 -0.056 0.000 0.988 264 V HN 0.823 nan 8.190 nan 0.000 0.473 265 Q N 1.652 121.389 119.800 -0.106 0.000 2.486 265 Q HA 0.440 4.769 4.340 -0.018 0.000 0.274 265 Q C -0.479 175.497 176.000 -0.041 0.000 1.076 265 Q CA -0.915 54.844 55.803 -0.074 0.000 0.872 265 Q CB 1.115 29.818 28.738 -0.058 0.000 1.383 265 Q HN 0.737 nan 8.270 nan 0.000 0.478 266 D N 0.221 120.617 120.400 -0.006 0.000 2.772 266 D HA -0.167 4.462 4.640 -0.018 0.000 0.233 266 D C -1.113 175.215 176.300 0.047 0.000 1.143 266 D CA 0.867 54.887 54.000 0.032 0.000 0.700 266 D CB -1.287 39.545 40.800 0.054 0.000 1.076 266 D HN 0.299 nan 8.370 nan 0.000 0.430 267 L N -0.236 120.992 121.223 0.008 0.000 2.357 267 L HA 0.289 4.618 4.340 -0.018 0.000 0.273 267 L C 1.280 178.254 176.870 0.173 0.000 1.080 267 L CA -0.675 54.175 54.840 0.017 0.000 0.803 267 L CB 1.020 42.917 42.059 -0.270 0.000 1.174 267 L HN -0.238 nan 8.230 nan 0.000 0.443 268 K N 3.149 123.742 120.400 0.322 0.000 2.382 268 K HA 0.187 4.496 4.320 -0.018 0.000 0.275 268 K C -2.215 174.543 176.600 0.264 0.000 1.009 268 K CA -1.422 55.015 56.287 0.249 0.000 0.970 268 K CB 0.370 32.993 32.500 0.207 0.000 0.934 268 K HN 0.313 nan 8.250 nan 0.000 0.479 269 P HA -0.124 nan 4.420 nan 0.000 0.269 269 P C 0.089 177.571 177.300 0.304 0.000 1.215 269 P CA -0.082 63.154 63.100 0.228 0.000 0.780 269 P CB 0.272 32.076 31.700 0.175 0.000 0.898 270 F N -0.146 119.875 119.950 0.119 0.000 2.978 270 F HA -0.201 4.315 4.527 -0.018 0.000 0.248 270 F C -0.605 175.232 175.800 0.061 0.000 0.994 270 F CA 0.847 58.902 58.000 0.092 0.000 0.849 270 F CB -2.099 36.945 39.000 0.072 0.000 0.737 270 F HN 0.168 nan 8.300 nan 0.000 0.800 271 T N 0.946 115.636 114.554 0.227 0.000 2.856 271 T HA 0.356 4.696 4.350 -0.018 0.000 0.283 271 T C -0.253 174.432 174.700 -0.026 0.000 1.008 271 T CA -0.713 61.384 62.100 -0.004 0.000 0.997 271 T CB 2.495 71.332 68.868 -0.050 0.000 0.992 271 T HN 0.312 nan 8.240 nan 0.000 0.454 272 E N 1.732 121.818 120.200 -0.190 0.000 2.227 272 E HA 0.362 4.701 4.350 -0.018 0.000 0.282 272 E C -1.409 175.018 176.600 -0.289 0.000 1.015 272 E CA -0.486 55.851 56.400 -0.105 0.000 0.823 272 E CB 0.608 30.254 29.700 -0.090 0.000 1.081 272 E HN 0.551 nan 8.360 nan 0.000 0.396 273 Y N 1.951 122.300 120.300 0.081 0.000 2.446 273 Y HA 0.408 4.949 4.550 -0.016 0.000 0.345 273 Y C -0.426 175.499 175.900 0.042 0.000 0.984 273 Y CA -0.881 57.227 58.100 0.012 0.000 1.058 273 Y CB 2.018 40.520 38.460 0.070 0.000 1.220 273 Y HN 0.231 nan 8.280 nan 0.000 0.455 274 V N 3.894 123.802 119.914 -0.011 0.000 2.513 274 V HA 0.492 4.602 4.120 -0.018 0.000 0.299 274 V C -0.892 175.231 176.094 0.048 0.000 1.035 274 V CA -1.007 61.356 62.300 0.105 0.000 0.889 274 V CB 1.170 32.994 31.823 0.001 0.000 0.988 274 V HN 0.487 nan 8.190 nan 0.000 0.440 275 F N 3.092 123.234 119.950 0.320 0.000 2.577 275 F HA 0.882 5.401 4.527 -0.014 0.000 0.318 275 F C 0.218 176.094 175.800 0.128 0.000 1.065 275 F CA -0.894 57.277 58.000 0.285 0.000 0.929 275 F CB 2.121 41.236 39.000 0.192 0.000 1.237 275 F HN 0.552 nan 8.300 nan 0.000 0.468 276 R N 1.998 122.562 120.500 0.107 0.000 2.604 276 R HA 0.850 5.179 4.340 -0.018 0.000 0.270 276 R C -2.271 174.030 176.300 0.001 0.000 1.052 276 R CA -0.751 55.290 56.100 -0.099 0.000 0.902 276 R CB 2.338 32.279 30.300 -0.598 0.000 1.233 276 R HN 0.829 nan 8.270 nan 0.000 0.455 277 I N 1.851 122.503 120.570 0.138 0.000 2.969 277 I HA 0.625 4.784 4.170 -0.018 0.000 0.307 277 I C -1.333 174.857 176.117 0.122 0.000 1.149 277 I CA -1.188 60.180 61.300 0.113 0.000 1.008 277 I CB 2.310 40.145 38.000 -0.275 0.000 1.232 277 I HN 0.954 nan 8.210 nan 0.000 0.435 278 R N 4.866 125.348 120.500 -0.030 0.000 2.739 278 R HA 0.817 5.146 4.340 -0.018 0.000 0.271 278 R C -1.604 174.707 176.300 0.019 0.000 1.010 278 R CA -0.733 55.270 56.100 -0.163 0.000 0.897 278 R CB 1.541 31.441 30.300 -0.667 0.000 1.236 278 R HN 0.753 nan 8.270 nan 0.000 0.466 279 C N 0.194 119.529 119.300 0.058 0.000 3.171 279 C HA 0.960 5.409 4.460 -0.018 0.000 0.308 279 C C -0.413 174.519 174.990 -0.097 0.000 1.334 279 C CA -0.875 58.116 59.018 -0.045 0.000 1.473 279 C CB 1.358 28.882 27.740 -0.360 0.000 1.866 279 C HN 1.184 nan 8.230 nan 0.000 0.465 280 M N -0.173 119.199 119.600 -0.379 0.000 2.949 280 M HA 0.539 5.008 4.480 -0.018 0.000 0.270 280 M C -1.004 175.022 176.300 -0.457 0.000 1.221 280 M CA -0.636 54.358 55.300 -0.511 0.000 0.818 280 M CB 1.413 33.413 32.600 -1.001 0.000 1.635 280 M HN 0.826 nan 8.290 nan 0.000 0.492 281 K N 1.567 121.745 120.400 -0.370 0.000 2.524 281 K HA -0.063 4.246 4.320 -0.018 0.000 0.279 281 K C 1.084 177.527 176.600 -0.261 0.000 0.993 281 K CA 0.537 56.667 56.287 -0.261 0.000 1.030 281 K CB 0.638 33.023 32.500 -0.192 0.000 0.891 281 K HN 0.789 nan 8.250 nan 0.000 0.488 282 E N 3.395 123.495 120.200 -0.166 0.000 2.171 282 E HA -0.250 4.090 4.350 -0.018 0.000 0.197 282 E C 0.341 176.891 176.600 -0.082 0.000 0.997 282 E CA 2.138 58.474 56.400 -0.108 0.000 0.810 282 E CB -0.006 29.670 29.700 -0.040 0.000 0.738 282 E HN 0.788 nan 8.360 nan 0.000 0.467 283 D N -1.110 119.251 120.400 -0.064 0.000 2.336 283 D HA 0.109 4.738 4.640 -0.018 0.000 0.229 283 D C 1.317 177.565 176.300 -0.087 0.000 1.061 283 D CA 0.785 54.762 54.000 -0.038 0.000 0.875 283 D CB -0.211 40.601 40.800 0.020 0.000 0.904 283 D HN 0.324 nan 8.370 nan 0.000 0.525 284 G N 0.264 108.958 108.800 -0.176 0.000 2.189 284 G HA2 -0.352 3.597 3.960 -0.018 0.000 0.267 284 G HA3 -0.352 3.597 3.960 -0.018 0.000 0.267 284 G C 0.098 174.848 174.900 -0.250 0.000 0.975 284 G CA 0.204 45.154 45.100 -0.249 0.000 0.644 284 G HN 0.462 nan 8.290 nan 0.000 0.537 285 K N 0.794 121.092 120.400 -0.169 0.000 2.266 285 K HA 0.571 4.880 4.320 -0.018 0.000 0.274 285 K C 0.752 177.255 176.600 -0.161 0.000 1.090 285 K CA 0.345 56.555 56.287 -0.129 0.000 0.925 285 K CB 1.034 33.545 32.500 0.018 0.000 1.225 285 K HN 0.986 nan 8.250 nan 0.000 0.458 286 G N 2.013 110.605 108.800 -0.347 0.000 2.302 286 G HA2 -0.041 3.909 3.960 -0.018 0.000 0.264 286 G HA3 -0.041 3.909 3.960 -0.018 0.000 0.264 286 G C -2.053 172.451 174.900 -0.659 0.000 1.335 286 G CA -0.954 43.895 45.100 -0.418 0.000 0.982 286 G HN 0.331 nan 8.290 nan 0.000 0.473 287 Y N -0.781 119.381 120.300 -0.231 0.000 2.446 287 Y HA 0.626 5.165 4.550 -0.018 0.000 0.345 287 Y C 0.016 175.768 175.900 -0.247 0.000 0.984 287 Y CA -0.729 57.244 58.100 -0.212 0.000 1.058 287 Y CB 1.450 39.839 38.460 -0.118 0.000 1.220 287 Y HN 0.631 nan 8.280 nan 0.000 0.455 288 W N 2.614 123.897 121.300 -0.028 0.000 2.210 288 W HA 0.292 4.941 4.660 -0.020 0.000 0.330 288 W C 0.739 177.158 176.519 -0.168 0.000 1.334 288 W CA -0.050 57.202 57.345 -0.155 0.000 1.227 288 W CB 0.728 30.046 29.460 -0.236 0.000 1.178 288 W HN 0.604 nan 8.180 nan 0.000 0.560 289 S N 1.995 117.748 115.700 0.088 0.000 2.617 289 S HA 0.177 4.636 4.470 -0.018 0.000 0.259 289 S C 0.032 174.549 174.600 -0.138 0.000 1.301 289 S CA -0.925 57.258 58.200 -0.028 0.000 0.984 289 S CB 0.811 63.989 63.200 -0.035 0.000 0.954 289 S HN 0.415 nan 8.310 nan 0.000 0.572 290 D N -0.139 120.186 120.400 -0.126 0.000 2.371 290 D HA 0.209 4.839 4.640 -0.018 0.000 0.242 290 D C -0.378 175.803 176.300 -0.198 0.000 1.218 290 D CA -0.156 53.743 54.000 -0.168 0.000 0.945 290 D CB 0.214 40.985 40.800 -0.048 0.000 1.137 290 D HN 0.669 nan 8.370 nan 0.000 0.464 291 W N 0.774 122.025 121.300 -0.082 0.000 2.190 291 W HA 0.132 4.781 4.660 -0.019 0.000 0.330 291 W C 1.354 177.829 176.519 -0.074 0.000 1.299 291 W CA -0.522 56.748 57.345 -0.125 0.000 1.215 291 W CB 0.367 29.708 29.460 -0.199 0.000 1.147 291 W HN 0.196 nan 8.180 nan 0.000 0.563 292 S N 1.420 117.247 115.700 0.212 0.000 2.617 292 S HA 0.126 4.585 4.470 -0.018 0.000 0.255 292 S C 0.181 174.862 174.600 0.136 0.000 1.318 292 S CA -0.850 57.434 58.200 0.139 0.000 0.978 292 S CB 0.488 63.751 63.200 0.104 0.000 0.961 292 S HN 0.464 nan 8.310 nan 0.000 0.582 293 E N 1.328 121.602 120.200 0.124 0.000 2.398 293 E HA 0.133 4.472 4.350 -0.018 0.000 0.263 293 E C 0.135 176.805 176.600 0.117 0.000 1.046 293 E CA 0.103 56.571 56.400 0.113 0.000 0.908 293 E CB 0.406 30.173 29.700 0.112 0.000 0.963 293 E HN 0.621 nan 8.360 nan 0.000 0.431 294 E N 0.243 120.514 120.200 0.118 0.000 2.390 294 E HA 0.369 4.709 4.350 -0.018 0.000 0.261 294 E C -0.655 176.052 176.600 0.178 0.000 1.076 294 E CA -0.250 56.245 56.400 0.158 0.000 0.905 294 E CB 0.975 30.789 29.700 0.190 0.000 0.984 294 E HN 0.433 nan 8.360 nan 0.000 0.427 295 A N 1.831 124.796 122.820 0.242 0.000 2.414 295 A HA 0.566 4.875 4.320 -0.018 0.000 0.306 295 A C -0.782 176.994 177.584 0.320 0.000 1.054 295 A CA -0.643 51.533 52.037 0.231 0.000 0.724 295 A CB 1.804 20.921 19.000 0.195 0.000 1.267 295 A HN 0.435 nan 8.150 nan 0.000 0.418 296 S N -0.377 115.465 115.700 0.238 0.000 2.568 296 S HA 0.930 5.389 4.470 -0.018 0.000 0.302 296 S C 0.080 174.813 174.600 0.222 0.000 1.082 296 S CA -0.069 58.287 58.200 0.259 0.000 1.009 296 S CB 1.951 65.246 63.200 0.159 0.000 1.069 296 S HN 1.631 nan 8.310 nan 0.000 0.500 297 G N 0.580 109.545 108.800 0.275 0.000 2.646 297 G HA2 0.680 4.629 3.960 -0.018 0.000 0.291 297 G HA3 0.680 4.629 3.960 -0.018 0.000 0.291 297 G C -1.875 173.169 174.900 0.240 0.000 1.445 297 G CA -0.629 44.591 45.100 0.201 0.000 0.814 297 G HN 0.626 nan 8.290 nan 0.000 0.495 298 I N 1.101 121.773 120.570 0.170 0.000 2.582 298 I HA 0.361 4.521 4.170 -0.018 0.000 0.292 298 I C 0.628 176.840 176.117 0.157 0.000 1.066 298 I CA -0.928 60.497 61.300 0.207 0.000 1.053 298 I CB 2.545 40.666 38.000 0.202 0.000 1.241 298 I HN 0.646 nan 8.210 nan 0.000 0.421 299 T N 1.240 115.935 114.554 0.235 0.000 2.813 299 T HA 0.361 4.700 4.350 -0.018 0.000 0.297 299 T C -0.132 174.655 174.700 0.145 0.000 1.036 299 T CA -0.260 61.918 62.100 0.130 0.000 1.044 299 T CB 0.500 69.502 68.868 0.224 0.000 0.993 299 T HN 0.254 nan 8.240 nan 0.000 0.535 300 Y N 0.358 120.702 120.300 0.072 0.000 2.296 300 Y HA 0.258 4.796 4.550 -0.020 0.000 0.343 300 Y C 1.473 177.321 175.900 -0.088 0.000 1.292 300 Y CA -0.892 57.172 58.100 -0.060 0.000 1.490 300 Y CB 0.410 38.828 38.460 -0.070 0.000 1.359 300 Y HN 0.623 nan 8.280 nan 0.000 0.599 301 E N 0.595 120.725 120.200 -0.117 0.000 2.390 301 E HA -0.007 4.333 4.350 -0.018 0.000 0.261 301 E C -0.943 175.663 176.600 0.010 0.000 1.076 301 E CA -0.543 55.789 56.400 -0.113 0.000 0.905 301 E CB 0.516 30.044 29.700 -0.287 0.000 0.984 301 E HN 0.504 nan 8.360 nan 0.000 0.427 302 D N 0.000 120.432 120.400 0.053 0.000 6.856 302 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 302 D CA 0.000 54.026 54.000 0.043 0.000 0.868 302 D CB 0.000 40.835 40.800 0.059 0.000 0.688 302 D HN 0.000 nan 8.370 nan 0.000 0.683