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 2p5e_1_E DATA FIRST_RESID 1 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVAI DATA SEQUENCE QTTDQGEVPN GYNVSRSTIE DFPLRLLSAA PSQTSVYFcA SSYLGNTGEL DATA SEQUENCE FFGEGSRLTV LEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.993 3.960 0.055 0.000 0.244 1 G C 0.000 174.871 174.900 -0.049 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 2 V N 0.935 120.862 119.914 0.021 0.000 2.407 2 V HA 0.620 4.773 4.120 0.055 0.000 0.278 2 V C -0.089 176.018 176.094 0.022 0.000 1.037 2 V CA -0.237 62.069 62.300 0.010 0.000 0.900 2 V CB 1.211 33.059 31.823 0.042 0.000 0.983 2 V HN 0.707 nan 8.190 nan 0.000 0.459 3 T N 5.812 120.368 114.554 0.004 0.000 2.791 3 T HA 0.441 4.824 4.350 0.055 0.000 0.288 3 T C -0.439 174.274 174.700 0.022 0.000 0.999 3 T CA -0.468 61.643 62.100 0.018 0.000 0.952 3 T CB 0.993 69.870 68.868 0.016 0.000 0.938 3 T HN 0.686 nan 8.240 nan 0.000 0.444 4 Q N 1.912 121.730 119.800 0.030 0.000 2.274 4 Q HA 0.723 5.096 4.340 0.055 0.000 0.260 4 Q C -0.276 175.752 176.000 0.048 0.000 0.974 4 Q CA -0.949 54.891 55.803 0.062 0.000 0.876 4 Q CB 1.995 30.773 28.738 0.065 0.000 1.297 4 Q HN 0.782 nan 8.270 nan 0.000 0.446 5 T N -1.267 113.328 114.554 0.069 0.000 2.982 5 T HA 0.554 4.937 4.350 0.055 0.000 0.321 5 T C -2.906 171.795 174.700 0.002 0.000 1.229 5 T CA -1.781 60.330 62.100 0.018 0.000 1.044 5 T CB 1.901 70.781 68.868 0.020 0.000 1.184 5 T HN 0.266 nan 8.240 nan 0.000 0.477 6 P HA 0.404 nan 4.420 nan 0.000 0.276 6 P C 0.251 177.460 177.300 -0.151 0.000 1.261 6 P CA -0.580 62.481 63.100 -0.065 0.000 0.800 6 P CB 1.079 32.745 31.700 -0.058 0.000 1.066 7 K N -0.150 120.125 120.400 -0.209 0.000 2.167 7 K HA 0.145 4.498 4.320 0.055 0.000 0.203 7 K C 0.413 176.435 176.600 -0.962 0.000 1.052 7 K CA 1.053 57.048 56.287 -0.486 0.000 0.956 7 K CB -0.242 32.022 32.500 -0.394 0.000 0.735 7 K HN 0.479 nan 8.250 nan 0.000 0.451 8 F N -0.532 119.143 119.950 -0.459 0.000 2.613 8 F HA 0.384 4.937 4.527 0.043 0.000 0.310 8 F C -0.361 175.248 175.800 -0.320 0.000 1.085 8 F CA -1.145 56.523 58.000 -0.554 0.000 0.945 8 F CB 2.088 40.602 39.000 -0.810 0.000 1.298 8 F HN -0.291 nan 8.300 nan 0.000 0.455 9 Q N 1.188 120.932 119.800 -0.094 0.000 2.438 9 Q HA 0.669 5.042 4.340 0.055 0.000 0.272 9 Q C -2.318 173.732 176.000 0.083 0.000 0.994 9 Q CA -0.524 55.275 55.803 -0.006 0.000 0.887 9 Q CB 2.429 31.133 28.738 -0.057 0.000 1.432 9 Q HN 0.481 nan 8.270 nan 0.000 0.392 10 V N 4.867 124.837 119.914 0.094 0.000 2.448 10 V HA 0.622 4.775 4.120 0.055 0.000 0.295 10 V C -0.509 175.633 176.094 0.080 0.000 1.025 10 V CA -0.495 61.876 62.300 0.118 0.000 0.859 10 V CB 1.312 33.203 31.823 0.114 0.000 0.988 10 V HN 0.760 nan 8.190 nan 0.000 0.431 11 L N 3.446 124.719 121.223 0.082 0.000 2.341 11 L HA 0.675 5.048 4.340 0.055 0.000 0.267 11 L C -0.390 176.525 176.870 0.075 0.000 1.009 11 L CA -1.061 53.814 54.840 0.058 0.000 0.819 11 L CB 2.320 44.395 42.059 0.027 0.000 1.323 11 L HN 0.454 nan 8.230 nan 0.000 0.425 12 K N 0.482 120.919 120.400 0.061 0.000 2.118 12 K HA 0.320 4.673 4.320 0.055 0.000 0.267 12 K C -0.527 176.100 176.600 0.044 0.000 0.991 12 K CA -0.247 56.078 56.287 0.064 0.000 0.916 12 K CB 1.331 33.865 32.500 0.056 0.000 1.041 12 K HN 0.497 nan 8.250 nan 0.000 0.455 13 T N 2.567 117.149 114.554 0.047 0.000 2.908 13 T HA 0.304 4.687 4.350 0.055 0.000 0.301 13 T C 1.010 175.719 174.700 0.014 0.000 1.019 13 T CA 1.295 63.413 62.100 0.031 0.000 1.152 13 T CB 0.193 69.081 68.868 0.034 0.000 0.966 13 T HN 0.795 nan 8.240 nan 0.000 0.540 14 G N 2.765 111.565 108.800 -0.001 0.000 2.213 14 G HA2 -0.204 3.789 3.960 0.055 0.000 0.236 14 G HA3 -0.204 3.789 3.960 0.055 0.000 0.236 14 G C 0.098 174.988 174.900 -0.016 0.000 0.991 14 G CA -0.312 44.782 45.100 -0.010 0.000 0.629 14 G HN 0.685 nan 8.290 nan 0.000 0.517 15 Q N 0.850 120.643 119.800 -0.012 0.000 2.340 15 Q HA 0.562 4.934 4.340 0.055 0.000 0.249 15 Q C 0.062 176.038 176.000 -0.039 0.000 0.957 15 Q CA 0.234 56.026 55.803 -0.019 0.000 0.882 15 Q CB 1.051 29.784 28.738 -0.008 0.000 1.235 15 Q HN 0.315 nan 8.270 nan 0.000 0.439 16 S N 1.776 117.449 115.700 -0.045 0.000 2.654 16 S HA 0.696 5.198 4.470 0.055 0.000 0.283 16 S C -0.382 174.176 174.600 -0.071 0.000 1.180 16 S CA -0.603 57.559 58.200 -0.064 0.000 1.021 16 S CB 1.018 64.182 63.200 -0.060 0.000 1.018 16 S HN 0.594 nan 8.310 nan 0.000 0.532 17 M N 1.405 120.946 119.600 -0.098 0.000 2.562 17 M HA 0.358 4.871 4.480 0.055 0.000 0.281 17 M C -2.020 174.189 176.300 -0.152 0.000 1.195 17 M CA -0.278 54.953 55.300 -0.114 0.000 0.888 17 M CB 2.104 34.628 32.600 -0.126 0.000 1.731 17 M HN 0.609 nan 8.290 nan 0.000 0.493 18 T N 4.177 118.641 114.554 -0.151 0.000 2.840 18 T HA 0.559 4.941 4.350 0.055 0.000 0.287 18 T C -0.764 173.820 174.700 -0.193 0.000 0.991 18 T CA -0.556 61.435 62.100 -0.182 0.000 0.964 18 T CB 1.192 69.982 68.868 -0.129 0.000 0.954 18 T HN 0.521 nan 8.240 nan 0.000 0.438 19 L N 3.466 124.508 121.223 -0.302 0.000 2.312 19 L HA 0.456 4.829 4.340 0.055 0.000 0.281 19 L C 0.337 177.181 176.870 -0.044 0.000 1.070 19 L CA -0.961 53.733 54.840 -0.243 0.000 0.805 19 L CB 0.918 42.656 42.059 -0.534 0.000 1.174 19 L HN 0.383 nan 8.230 nan 0.000 0.434 20 Q N 1.986 121.846 119.800 0.100 0.000 2.235 20 Q HA 0.426 4.798 4.340 0.055 0.000 0.256 20 Q C -0.903 175.271 176.000 0.291 0.000 0.951 20 Q CA -0.345 55.556 55.803 0.164 0.000 0.890 20 Q CB 2.730 31.513 28.738 0.075 0.000 1.279 20 Q HN 0.674 nan 8.270 nan 0.000 0.444 21 c N 1.146 119.901 118.600 0.257 0.000 2.607 21 c HA 0.851 5.454 4.570 0.055 0.000 0.350 21 c C -1.127 173.012 174.090 0.080 0.000 1.101 21 c CA -0.180 56.229 56.329 0.133 0.000 1.282 21 c CB 0.340 42.841 42.510 -0.014 0.000 1.825 21 c HN 0.870 nan 8.230 nan 0.000 0.460 22 A N 4.973 127.811 122.820 0.029 0.000 2.401 22 A HA 0.965 5.318 4.320 0.055 0.000 0.310 22 A C -1.195 176.368 177.584 -0.035 0.000 1.075 22 A CA -0.430 51.611 52.037 0.007 0.000 0.746 22 A CB 1.693 20.699 19.000 0.010 0.000 1.277 22 A HN 1.104 nan 8.150 nan 0.000 0.425 23 Q N 0.123 119.884 119.800 -0.065 0.000 2.340 23 Q HA 0.555 4.928 4.340 0.055 0.000 0.276 23 Q C -1.480 174.425 176.000 -0.159 0.000 1.048 23 Q CA -0.573 55.152 55.803 -0.129 0.000 0.832 23 Q CB 1.697 30.337 28.738 -0.164 0.000 1.373 23 Q HN 0.489 nan 8.270 nan 0.000 0.409 24 D N 2.067 122.353 120.400 -0.191 0.000 2.643 24 D HA 0.206 4.878 4.640 0.055 0.000 0.244 24 D C 0.013 176.175 176.300 -0.230 0.000 1.257 24 D CA -0.195 53.706 54.000 -0.164 0.000 0.831 24 D CB 0.074 40.811 40.800 -0.105 0.000 1.043 24 D HN 0.687 nan 8.370 nan 0.000 0.488 25 M N -0.440 118.916 119.600 -0.405 0.000 2.346 25 M HA 0.194 4.707 4.480 0.055 0.000 0.280 25 M C -0.315 175.746 176.300 -0.399 0.000 1.075 25 M CA -0.227 54.753 55.300 -0.534 0.000 0.989 25 M CB -0.315 31.597 32.600 -1.147 0.000 1.447 25 M HN -0.116 nan 8.290 nan 0.000 0.511 26 N N 1.080 119.632 118.700 -0.246 0.000 2.740 26 N HA -0.190 4.582 4.740 0.055 0.000 0.248 26 N C -0.716 174.774 175.510 -0.033 0.000 1.062 26 N CA 0.185 53.194 53.050 -0.067 0.000 0.704 26 N CB -1.333 37.188 38.487 0.056 0.000 0.968 26 N HN 0.592 nan 8.380 nan 0.000 0.547 27 H N -0.012 118.902 119.070 -0.260 0.000 2.767 27 H HA 0.045 4.633 4.556 0.054 0.000 0.316 27 H C 1.025 176.280 175.328 -0.121 0.000 1.059 27 H CA -0.570 55.271 56.048 -0.344 0.000 1.461 27 H CB 0.963 30.474 29.762 -0.418 0.000 1.475 27 H HN 0.258 nan 8.280 nan 0.000 0.531 28 E N 2.098 122.364 120.200 0.110 0.000 2.152 28 E HA -0.131 4.251 4.350 0.055 0.000 0.192 28 E C -0.373 176.257 176.600 0.050 0.000 0.983 28 E CA 0.704 57.151 56.400 0.078 0.000 0.818 28 E CB 0.170 29.934 29.700 0.108 0.000 0.758 28 E HN 0.493 nan 8.360 nan 0.000 0.467 29 Y N 0.803 121.049 120.300 -0.090 0.000 2.326 29 Y HA 0.402 4.986 4.550 0.057 0.000 0.337 29 Y C -0.576 175.198 175.900 -0.211 0.000 1.023 29 Y CA -0.530 57.487 58.100 -0.138 0.000 1.143 29 Y CB 0.438 38.829 38.460 -0.114 0.000 1.183 29 Y HN -0.206 nan 8.280 nan 0.000 0.485 30 M N 5.473 124.596 119.600 -0.795 0.000 2.518 30 M HA 0.534 5.047 4.480 0.055 0.000 0.300 30 M C -1.045 174.608 176.300 -1.078 0.000 1.175 30 M CA -0.764 54.049 55.300 -0.812 0.000 0.890 30 M CB 2.541 34.732 32.600 -0.682 0.000 1.710 30 M HN 0.701 nan 8.290 nan 0.000 0.453 31 S N 0.381 115.734 115.700 -0.578 0.000 2.570 31 S HA 0.757 5.260 4.470 0.055 0.000 0.270 31 S C -2.174 172.365 174.600 -0.102 0.000 1.149 31 S CA -0.874 57.183 58.200 -0.238 0.000 0.837 31 S CB 1.478 64.441 63.200 -0.394 0.000 1.124 31 S HN 0.758 nan 8.310 nan 0.000 0.465 32 W N 0.488 121.847 121.300 0.097 0.000 2.736 32 W HA 0.733 5.442 4.660 0.081 0.000 0.335 32 W C -1.332 175.121 176.519 -0.109 0.000 1.059 32 W CA -0.443 56.941 57.345 0.065 0.000 1.226 32 W CB 1.641 31.124 29.460 0.038 0.000 1.416 32 W HN 0.705 nan 8.180 nan 0.000 0.505 33 Y N 1.436 121.999 120.300 0.440 0.000 2.570 33 Y HA 0.604 5.183 4.550 0.050 0.000 0.345 33 Y C 0.018 176.045 175.900 0.213 0.000 1.014 33 Y CA -1.521 56.752 58.100 0.288 0.000 1.063 33 Y CB 2.117 40.772 38.460 0.326 0.000 1.272 33 Y HN 0.345 nan 8.280 nan 0.000 0.477 34 R N 1.167 121.784 120.500 0.196 0.000 2.750 34 R HA 0.669 5.042 4.340 0.055 0.000 0.281 34 R C -1.633 174.678 176.300 0.018 0.000 0.972 34 R CA -1.101 54.900 56.100 -0.166 0.000 0.912 34 R CB 2.312 32.306 30.300 -0.509 0.000 1.187 34 R HN 0.696 nan 8.270 nan 0.000 0.464 35 Q N 2.412 122.207 119.800 -0.008 0.000 2.350 35 Q HA 0.203 4.575 4.340 0.055 0.000 0.255 35 Q C -1.389 174.625 176.000 0.023 0.000 0.951 35 Q CA -0.732 55.110 55.803 0.064 0.000 0.751 35 Q CB 1.730 30.575 28.738 0.177 0.000 1.296 35 Q HN 0.648 nan 8.270 nan 0.000 0.453 36 D N 5.165 125.575 120.400 0.017 0.000 2.372 36 D HA 0.163 4.836 4.640 0.055 0.000 0.243 36 D C -2.223 174.104 176.300 0.046 0.000 1.121 36 D CA -1.219 52.799 54.000 0.030 0.000 0.898 36 D CB 0.683 41.506 40.800 0.039 0.000 1.202 36 D HN 0.380 nan 8.370 nan 0.000 0.428 37 P HA 0.019 nan 4.420 nan 0.000 0.258 37 P C 0.878 178.207 177.300 0.049 0.000 1.172 37 P CA 0.476 63.612 63.100 0.060 0.000 0.762 37 P CB 0.346 32.090 31.700 0.073 0.000 0.764 38 G N 1.985 110.808 108.800 0.039 0.000 2.184 38 G HA2 -0.236 3.757 3.960 0.055 0.000 0.264 38 G HA3 -0.236 3.757 3.960 0.055 0.000 0.264 38 G C 0.196 175.106 174.900 0.017 0.000 0.975 38 G CA 0.074 45.189 45.100 0.026 0.000 0.642 38 G HN 0.413 nan 8.290 nan 0.000 0.536 39 M N 0.104 119.716 119.600 0.020 0.000 2.823 39 M HA 0.688 5.200 4.480 0.055 0.000 0.282 39 M C 1.125 177.426 176.300 0.002 0.000 1.177 39 M CA -0.443 54.866 55.300 0.015 0.000 0.871 39 M CB 0.160 32.776 32.600 0.026 0.000 1.595 39 M HN 0.311 nan 8.290 nan 0.000 0.524 40 G N 0.175 108.976 108.800 0.002 0.000 2.477 40 G HA2 0.609 4.602 3.960 0.055 0.000 0.304 40 G HA3 0.609 4.602 3.960 0.055 0.000 0.304 40 G C -0.721 174.181 174.900 0.003 0.000 1.175 40 G CA -0.788 44.302 45.100 -0.016 0.000 0.907 40 G HN 0.569 nan 8.290 nan 0.000 0.509 41 L N 0.589 121.790 121.223 -0.037 0.000 2.462 41 L HA 0.241 4.613 4.340 0.055 0.000 0.272 41 L C 0.634 177.603 176.870 0.165 0.000 1.166 41 L CA 0.274 55.112 54.840 -0.003 0.000 0.880 41 L CB 0.402 42.289 42.059 -0.287 0.000 1.142 41 L HN 0.374 nan 8.230 nan 0.000 0.473 42 R N 3.653 124.323 120.500 0.282 0.000 2.439 42 R HA 0.392 4.765 4.340 0.055 0.000 0.310 42 R C -0.987 175.495 176.300 0.303 0.000 0.955 42 R CA -1.076 55.175 56.100 0.252 0.000 0.853 42 R CB 1.871 32.247 30.300 0.127 0.000 1.171 42 R HN 0.331 nan 8.270 nan 0.000 0.449 43 L N 4.320 125.653 121.223 0.183 0.000 2.462 43 L HA 0.133 4.506 4.340 0.055 0.000 0.272 43 L C 0.518 177.337 176.870 -0.085 0.000 1.166 43 L CA 0.720 55.462 54.840 -0.164 0.000 0.880 43 L CB 0.371 42.324 42.059 -0.176 0.000 1.142 43 L HN 0.730 nan 8.230 nan 0.000 0.473 44 I N 3.687 124.187 120.570 -0.116 0.000 2.522 44 I HA 0.097 4.299 4.170 0.055 0.000 0.240 44 I C 0.371 176.306 176.117 -0.304 0.000 1.078 44 I CA 0.146 61.324 61.300 -0.204 0.000 1.422 44 I CB -0.036 37.807 38.000 -0.262 0.000 1.188 44 I HN 0.542 nan 8.210 nan 0.000 0.442 45 H N -1.441 117.712 119.070 0.138 0.000 3.017 45 H HA 0.423 5.009 4.556 0.050 0.000 0.346 45 H C -1.663 173.892 175.328 0.378 0.000 1.286 45 H CA -0.597 55.590 56.048 0.231 0.000 1.120 45 H CB 2.233 32.113 29.762 0.197 0.000 1.860 45 H HN 0.052 nan 8.280 nan 0.000 0.542 46 Y N -1.282 119.181 120.300 0.271 0.000 2.655 46 Y HA 0.649 5.230 4.550 0.052 0.000 0.336 46 Y C -1.034 174.733 175.900 -0.222 0.000 1.154 46 Y CA -0.941 57.092 58.100 -0.112 0.000 1.055 46 Y CB 1.956 40.249 38.460 -0.279 0.000 1.295 46 Y HN 0.483 nan 8.280 nan 0.000 0.465 47 S N 0.530 115.893 115.700 -0.561 0.000 2.614 47 S HA 0.435 4.938 4.470 0.055 0.000 0.275 47 S C -0.355 174.066 174.600 -0.298 0.000 1.161 47 S CA -0.157 57.751 58.200 -0.488 0.000 0.969 47 S CB 1.354 64.124 63.200 -0.716 0.000 1.059 47 S HN 1.471 nan 8.310 nan 0.000 0.482 48 V N 1.981 121.848 119.914 -0.078 0.000 3.647 48 V HA 0.837 4.989 4.120 0.055 0.000 0.279 48 V C 0.499 176.601 176.094 0.013 0.000 1.314 48 V CA 0.786 63.128 62.300 0.071 0.000 1.125 48 V CB -0.574 31.337 31.823 0.148 0.000 0.907 48 V HN 1.167 nan 8.190 nan 0.000 0.434 49 A N -0.484 122.309 122.820 -0.045 0.000 2.544 49 A HA 0.662 5.015 4.320 0.055 0.000 0.291 49 A C -0.857 176.705 177.584 -0.037 0.000 1.055 49 A CA -0.803 51.218 52.037 -0.026 0.000 0.651 49 A CB 0.500 19.500 19.000 -0.000 0.000 1.296 49 A HN 0.186 nan 8.150 nan 0.000 0.431 50 I N 1.459 122.019 120.570 -0.016 0.000 2.710 50 I HA 0.038 4.241 4.170 0.055 0.000 0.286 50 I C 0.901 177.016 176.117 -0.003 0.000 1.181 50 I CA 1.091 62.388 61.300 -0.005 0.000 1.430 50 I CB 0.310 38.311 38.000 0.003 0.000 1.367 50 I HN 0.794 nan 8.210 nan 0.000 0.577 51 Q N 1.995 121.798 119.800 0.006 0.000 2.494 51 Q HA -0.182 4.190 4.340 0.055 0.000 0.266 51 Q C -0.568 175.427 176.000 -0.008 0.000 1.053 51 Q CA 0.721 56.526 55.803 0.003 0.000 1.029 51 Q CB -1.675 27.064 28.738 0.001 0.000 1.423 51 Q HN 0.769 nan 8.270 nan 0.000 0.516 52 T N 0.726 115.269 114.554 -0.018 0.000 2.937 52 T HA 0.550 4.933 4.350 0.055 0.000 0.297 52 T C -0.157 174.502 174.700 -0.068 0.000 0.991 52 T CA -0.027 62.049 62.100 -0.041 0.000 0.990 52 T CB 1.795 70.638 68.868 -0.042 0.000 0.991 52 T HN 0.274 nan 8.240 nan 0.000 0.440 53 T N 0.204 114.710 114.554 -0.080 0.000 2.896 53 T HA 0.784 5.167 4.350 0.055 0.000 0.297 53 T C -1.805 172.785 174.700 -0.183 0.000 1.108 53 T CA -0.843 61.195 62.100 -0.105 0.000 1.004 53 T CB 2.509 71.379 68.868 0.003 0.000 1.159 53 T HN 0.368 nan 8.240 nan 0.000 0.499 54 D N 0.935 121.143 120.400 -0.319 0.000 2.756 54 D HA 0.273 4.945 4.640 0.055 0.000 0.226 54 D C -0.704 175.554 176.300 -0.070 0.000 1.186 54 D CA -0.513 53.284 54.000 -0.337 0.000 0.845 54 D CB 2.691 43.020 40.800 -0.785 0.000 1.610 54 D HN 0.622 nan 8.370 nan 0.000 0.465 55 Q N 0.323 120.184 119.800 0.103 0.000 2.299 55 Q HA 0.526 4.899 4.340 0.055 0.000 0.246 55 Q C 0.591 176.694 176.000 0.171 0.000 0.935 55 Q CA -0.479 55.412 55.803 0.147 0.000 0.887 55 Q CB 1.576 30.375 28.738 0.101 0.000 1.223 55 Q HN 0.531 nan 8.270 nan 0.000 0.439 56 G N 0.431 109.276 108.800 0.074 0.000 3.022 56 G HA2 -0.033 3.959 3.960 0.055 0.000 0.157 56 G HA3 -0.033 3.959 3.960 0.055 0.000 0.157 56 G C 0.410 175.337 174.900 0.045 0.000 1.468 56 G CA -0.116 45.047 45.100 0.105 0.000 1.058 56 G HN 0.786 nan 8.290 nan 0.000 0.581 57 E N -1.664 118.555 120.200 0.031 0.000 2.158 57 E HA 0.005 4.387 4.350 0.055 0.000 0.191 57 E C 0.372 176.990 176.600 0.030 0.000 0.982 57 E CA 0.552 56.976 56.400 0.039 0.000 0.823 57 E CB 0.216 29.950 29.700 0.056 0.000 0.766 57 E HN 0.136 nan 8.360 nan 0.000 0.468 58 V N 2.174 122.093 119.914 0.008 0.000 2.383 58 V HA 0.269 4.422 4.120 0.055 0.000 0.261 58 V C -2.372 173.733 176.094 0.018 0.000 0.987 58 V CA -1.453 60.873 62.300 0.044 0.000 0.853 58 V CB 1.597 33.476 31.823 0.094 0.000 1.095 58 V HN 0.110 nan 8.190 nan 0.000 0.461 59 P HA 0.028 nan 4.420 nan 0.000 0.234 59 P C 0.589 178.001 177.300 0.187 0.000 1.175 59 P CA 0.230 63.238 63.100 -0.153 0.000 0.801 59 P CB 0.051 31.652 31.700 -0.165 0.000 0.891 60 N N 1.366 120.149 118.700 0.138 0.000 2.365 60 N HA 0.051 4.824 4.740 0.055 0.000 0.265 60 N C 1.370 176.850 175.510 -0.051 0.000 1.288 60 N CA 1.946 55.036 53.050 0.067 0.000 0.869 60 N CB -0.544 37.968 38.487 0.040 0.000 1.071 60 N HN 0.250 nan 8.380 nan 0.000 0.480 61 G N 2.290 111.003 108.800 -0.145 0.000 2.175 61 G HA2 -0.245 3.747 3.960 0.055 0.000 0.244 61 G HA3 -0.245 3.747 3.960 0.055 0.000 0.244 61 G C -0.680 173.889 174.900 -0.552 0.000 0.982 61 G CA 0.382 45.242 45.100 -0.400 0.000 0.641 61 G HN 0.607 nan 8.290 nan 0.000 0.527 62 Y N 0.368 120.704 120.300 0.059 0.000 2.477 62 Y HA 0.645 5.215 4.550 0.033 0.000 0.347 62 Y C 0.258 176.209 175.900 0.085 0.000 0.981 62 Y CA -1.105 57.029 58.100 0.057 0.000 1.033 62 Y CB 1.640 40.168 38.460 0.113 0.000 1.245 62 Y HN 0.148 nan 8.280 nan 0.000 0.455 63 N N 0.966 119.701 118.700 0.059 0.000 2.240 63 N HA 0.777 5.550 4.740 0.055 0.000 0.302 63 N C -1.674 173.665 175.510 -0.285 0.000 1.106 63 N CA -0.917 52.046 53.050 -0.146 0.000 0.778 63 N CB 2.921 41.341 38.487 -0.112 0.000 1.431 63 N HN 0.394 nan 8.380 nan 0.000 0.479 64 V N -1.398 118.269 119.914 -0.412 0.000 3.130 64 V HA 0.892 5.045 4.120 0.055 0.000 0.310 64 V C -0.440 175.511 176.094 -0.238 0.000 1.158 64 V CA -0.769 61.272 62.300 -0.431 0.000 1.029 64 V CB 1.528 32.962 31.823 -0.648 0.000 1.057 64 V HN 0.796 nan 8.190 nan 0.000 0.436 65 S N 1.113 116.715 115.700 -0.163 0.000 2.556 65 S HA 0.846 5.348 4.470 0.055 0.000 0.271 65 S C -0.914 173.777 174.600 0.152 0.000 1.135 65 S CA -0.874 57.323 58.200 -0.006 0.000 0.858 65 S CB 2.352 65.533 63.200 -0.031 0.000 1.114 65 S HN 1.200 nan 8.310 nan 0.000 0.468 66 R N 1.248 121.842 120.500 0.157 0.000 2.547 66 R HA 0.563 4.936 4.340 0.055 0.000 0.280 66 R C 0.079 176.424 176.300 0.074 0.000 1.630 66 R CA -0.106 56.097 56.100 0.172 0.000 1.470 66 R CB 0.109 30.491 30.300 0.137 0.000 1.178 66 R HN 0.709 nan 8.270 nan 0.000 0.591 67 S N -0.131 115.605 115.700 0.060 0.000 2.425 67 S HA 0.016 4.519 4.470 0.055 0.000 0.225 67 S C 0.708 175.324 174.600 0.025 0.000 1.024 67 S CA 1.007 59.226 58.200 0.031 0.000 0.951 67 S CB 0.253 63.466 63.200 0.022 0.000 0.796 67 S HN 0.743 nan 8.310 nan 0.000 0.498 68 T N -1.765 112.809 114.554 0.033 0.000 2.901 68 T HA 0.569 4.952 4.350 0.055 0.000 0.293 68 T C 0.740 175.449 174.700 0.016 0.000 1.084 68 T CA -0.773 61.339 62.100 0.020 0.000 1.008 68 T CB 1.251 70.129 68.868 0.017 0.000 1.170 68 T HN -0.009 nan 8.240 nan 0.000 0.509 69 I N 0.300 120.871 120.570 0.002 0.000 2.493 69 I HA -0.068 4.135 4.170 0.055 0.000 0.254 69 I C 1.882 177.986 176.117 -0.022 0.000 1.160 69 I CA 1.433 62.725 61.300 -0.012 0.000 1.445 69 I CB 0.016 38.010 38.000 -0.011 0.000 1.086 69 I HN 0.749 nan 8.210 nan 0.000 0.433 70 E N 0.651 120.843 120.200 -0.014 0.000 2.158 70 E HA -0.026 4.357 4.350 0.055 0.000 0.191 70 E C -0.058 176.547 176.600 0.009 0.000 0.982 70 E CA 0.664 57.050 56.400 -0.023 0.000 0.823 70 E CB 0.029 29.716 29.700 -0.022 0.000 0.766 70 E HN 0.452 nan 8.360 nan 0.000 0.468 71 D N -0.585 119.843 120.400 0.047 0.000 2.248 71 D HA 0.257 4.930 4.640 0.055 0.000 0.246 71 D C -1.064 175.367 176.300 0.218 0.000 1.027 71 D CA -0.484 53.577 54.000 0.102 0.000 0.853 71 D CB 1.677 42.523 40.800 0.077 0.000 1.243 71 D HN -0.082 nan 8.370 nan 0.000 0.462 72 F N 3.203 123.183 119.950 0.049 0.000 2.971 72 F HA 0.237 4.802 4.527 0.063 0.000 0.373 72 F C -2.657 173.331 175.800 0.313 0.000 1.288 72 F CA -2.134 55.930 58.000 0.107 0.000 1.204 72 F CB 1.340 40.358 39.000 0.029 0.000 1.852 72 F HN -0.018 nan 8.300 nan 0.000 0.624 73 P HA 0.231 nan 4.420 nan 0.000 0.275 73 P C -1.111 175.997 177.300 -0.320 0.000 1.228 73 P CA -0.315 62.768 63.100 -0.029 0.000 0.786 73 P CB 2.207 33.870 31.700 -0.061 0.000 0.927 74 L N 2.985 123.892 121.223 -0.526 0.000 2.305 74 L HA 0.575 4.948 4.340 0.055 0.000 0.284 74 L C -0.182 176.390 176.870 -0.497 0.000 1.013 74 L CA -0.747 53.604 54.840 -0.814 0.000 0.819 74 L CB 1.259 42.270 42.059 -1.747 0.000 1.227 74 L HN 0.217 nan 8.230 nan 0.000 0.417 75 R N 4.188 124.501 120.500 -0.310 0.000 2.338 75 R HA 0.626 4.998 4.340 0.055 0.000 0.317 75 R C -1.632 174.594 176.300 -0.124 0.000 0.968 75 R CA -0.413 55.567 56.100 -0.201 0.000 0.849 75 R CB 0.858 31.065 30.300 -0.155 0.000 1.128 75 R HN 0.623 nan 8.270 nan 0.000 0.448 76 L N 6.719 127.855 121.223 -0.146 0.000 2.268 76 L HA 0.267 4.640 4.340 0.055 0.000 0.289 76 L C 1.007 177.792 176.870 -0.142 0.000 1.064 76 L CA 0.215 54.964 54.840 -0.151 0.000 0.824 76 L CB 0.984 42.946 42.059 -0.162 0.000 1.202 76 L HN 0.771 nan 8.230 nan 0.000 0.433 77 L N 0.976 122.112 121.223 -0.145 0.000 2.012 77 L HA -0.116 4.257 4.340 0.055 0.000 0.210 77 L C 0.972 177.785 176.870 -0.094 0.000 1.073 77 L CA 1.325 56.100 54.840 -0.109 0.000 0.748 77 L CB -0.191 41.807 42.059 -0.101 0.000 0.891 77 L HN 0.662 nan 8.230 nan 0.000 0.431 78 S N -0.694 114.941 115.700 -0.108 0.000 2.511 78 S HA 0.573 5.076 4.470 0.055 0.000 0.233 78 S C -0.337 174.214 174.600 -0.082 0.000 1.104 78 S CA -0.760 57.393 58.200 -0.078 0.000 1.129 78 S CB 0.604 63.767 63.200 -0.062 0.000 1.159 78 S HN 0.239 nan 8.310 nan 0.000 0.451 79 A N 3.293 126.073 122.820 -0.067 0.000 2.565 79 A HA 0.584 4.937 4.320 0.055 0.000 0.237 79 A C 0.681 178.251 177.584 -0.023 0.000 1.053 79 A CA 0.611 52.619 52.037 -0.049 0.000 0.755 79 A CB -0.138 18.847 19.000 -0.024 0.000 0.980 79 A HN 1.451 nan 8.150 nan 0.000 0.506 80 A N 3.785 126.597 122.820 -0.012 0.000 2.435 80 A HA 0.776 5.128 4.320 0.055 0.000 0.304 80 A C -1.926 175.686 177.584 0.047 0.000 1.064 80 A CA -1.697 50.346 52.037 0.011 0.000 0.727 80 A CB 1.050 20.047 19.000 -0.006 0.000 1.284 80 A HN 0.464 nan 8.150 nan 0.000 0.415 81 P HA -0.211 nan 4.420 nan 0.000 0.217 81 P C 1.571 178.928 177.300 0.094 0.000 1.148 81 P CA 2.298 65.450 63.100 0.087 0.000 0.834 81 P CB 0.135 31.884 31.700 0.081 0.000 0.783 82 S N -1.434 114.312 115.700 0.076 0.000 2.507 82 S HA -0.136 4.366 4.470 0.055 0.000 0.235 82 S C 1.682 176.351 174.600 0.115 0.000 0.988 82 S CA 0.735 58.985 58.200 0.083 0.000 0.944 82 S CB -0.928 62.309 63.200 0.061 0.000 0.762 82 S HN 0.271 nan 8.310 nan 0.000 0.526 83 Q N 0.938 120.816 119.800 0.130 0.000 2.360 83 Q HA 0.154 4.527 4.340 0.055 0.000 0.202 83 Q C -0.310 175.856 176.000 0.276 0.000 0.915 83 Q CA 0.064 56.000 55.803 0.222 0.000 0.943 83 Q CB 0.187 29.024 28.738 0.166 0.000 1.064 83 Q HN 0.419 nan 8.270 nan 0.000 0.511 84 T N 0.934 115.606 114.554 0.196 0.000 2.784 84 T HA 0.217 4.600 4.350 0.055 0.000 0.291 84 T C -0.160 174.642 174.700 0.169 0.000 0.942 84 T CA 0.256 62.476 62.100 0.199 0.000 1.161 84 T CB 0.580 69.549 68.868 0.169 0.000 0.885 84 T HN 0.066 nan 8.240 nan 0.000 0.534 85 S N 2.331 118.138 115.700 0.179 0.000 2.669 85 S HA 0.482 4.984 4.470 0.055 0.000 0.266 85 S C -1.663 172.923 174.600 -0.024 0.000 1.149 85 S CA -0.772 57.432 58.200 0.008 0.000 0.842 85 S CB 0.836 63.916 63.200 -0.199 0.000 1.160 85 S HN 0.371 nan 8.310 nan 0.000 0.487 86 V N 2.975 122.795 119.914 -0.156 0.000 2.347 86 V HA 0.498 4.651 4.120 0.055 0.000 0.280 86 V C -1.360 174.532 176.094 -0.336 0.000 1.021 86 V CA -0.368 61.812 62.300 -0.200 0.000 0.847 86 V CB 0.494 32.207 31.823 -0.183 0.000 0.990 86 V HN 0.733 nan 8.190 nan 0.000 0.444 87 Y N 4.666 124.834 120.300 -0.221 0.000 2.320 87 Y HA 0.645 5.221 4.550 0.043 0.000 0.334 87 Y C -0.257 175.611 175.900 -0.053 0.000 1.055 87 Y CA -0.679 57.424 58.100 0.004 0.000 1.143 87 Y CB 1.194 39.686 38.460 0.054 0.000 1.193 87 Y HN 0.494 nan 8.280 nan 0.000 0.477 88 F N 1.871 122.125 119.950 0.507 0.000 2.507 88 F HA 0.485 5.054 4.527 0.070 0.000 0.325 88 F C -0.288 175.596 175.800 0.141 0.000 1.116 88 F CA -1.052 57.158 58.000 0.351 0.000 0.930 88 F CB 1.343 40.583 39.000 0.399 0.000 1.146 88 F HN 0.443 nan 8.300 nan 0.000 0.447 89 c N 3.443 121.965 118.600 -0.130 0.000 2.355 89 c HA 0.944 5.547 4.570 0.055 0.000 0.332 89 c C -0.376 173.517 174.090 -0.328 0.000 1.255 89 c CA -0.188 55.742 56.329 -0.666 0.000 1.792 89 c CB -0.517 41.306 42.510 -1.145 0.000 2.300 89 c HN 0.934 nan 8.230 nan 0.000 0.515 90 A N 4.486 127.072 122.820 -0.391 0.000 2.422 90 A HA 0.864 5.217 4.320 0.055 0.000 0.302 90 A C -0.371 177.070 177.584 -0.239 0.000 1.041 90 A CA -0.137 51.610 52.037 -0.483 0.000 0.708 90 A CB 1.532 19.931 19.000 -1.002 0.000 1.257 90 A HN 1.566 nan 8.150 nan 0.000 0.414 91 S N 0.767 116.406 115.700 -0.100 0.000 2.632 91 S HA 0.959 5.462 4.470 0.055 0.000 0.289 91 S C -0.285 174.245 174.600 -0.118 0.000 1.115 91 S CA 0.121 58.306 58.200 -0.026 0.000 0.889 91 S CB 1.705 64.928 63.200 0.038 0.000 1.116 91 S HN 2.352 nan 8.310 nan 0.000 0.486 92 S N -0.130 115.358 115.700 -0.353 0.000 2.615 92 S HA 0.596 5.099 4.470 0.055 0.000 0.268 92 S C -1.830 172.366 174.600 -0.673 0.000 1.146 92 S CA -0.927 56.798 58.200 -0.792 0.000 0.818 92 S CB -0.117 62.925 63.200 -0.264 0.000 1.111 92 S HN 0.687 nan 8.310 nan 0.000 0.465 93 Y N 0.656 120.738 120.300 -0.364 0.000 2.301 93 Y HA 0.461 5.045 4.550 0.057 0.000 0.328 93 Y C 0.769 176.625 175.900 -0.073 0.000 1.242 93 Y CA -0.730 57.333 58.100 -0.063 0.000 1.323 93 Y CB 0.591 39.063 38.460 0.020 0.000 1.266 93 Y HN 0.541 nan 8.280 nan 0.000 0.527 94 L N 3.058 124.373 121.223 0.153 0.000 3.064 94 L HA 0.452 4.825 4.340 0.055 0.000 0.233 94 L C 0.549 177.451 176.870 0.053 0.000 1.333 94 L CA -0.066 54.805 54.840 0.051 0.000 1.140 94 L CB -0.868 41.226 42.059 0.059 0.000 1.519 94 L HN 0.886 nan 8.230 nan 0.000 0.493 95 G N -1.207 107.634 108.800 0.069 0.000 2.348 95 G HA2 0.120 4.113 3.960 0.055 0.000 0.296 95 G HA3 0.120 4.113 3.960 0.055 0.000 0.296 95 G C -0.519 174.393 174.900 0.021 0.000 1.258 95 G CA 0.014 45.128 45.100 0.023 0.000 0.868 95 G HN 0.291 nan 8.290 nan 0.000 0.488 96 N N -2.576 116.102 118.700 -0.037 0.000 1.347 96 N HA -0.363 4.410 4.740 0.055 0.000 0.148 96 N C 1.653 177.167 175.510 0.007 0.000 0.780 96 N CA 3.795 56.817 53.050 -0.046 0.000 1.015 96 N CB -1.259 37.159 38.487 -0.114 0.000 1.262 96 N HN 1.263 nan 8.380 nan 0.000 0.496 97 T N -2.191 112.394 114.554 0.052 0.000 3.022 97 T HA 0.415 4.798 4.350 0.055 0.000 0.250 97 T C 1.427 176.142 174.700 0.025 0.000 1.060 97 T CA 1.233 63.354 62.100 0.036 0.000 1.013 97 T CB 0.338 69.235 68.868 0.047 0.000 0.982 97 T HN 1.387 nan 8.240 nan 0.000 0.508 98 G N 1.817 110.648 108.800 0.052 0.000 2.166 98 G HA2 -0.319 3.674 3.960 0.055 0.000 0.260 98 G HA3 -0.319 3.674 3.960 0.055 0.000 0.260 98 G C -0.147 174.731 174.900 -0.037 0.000 0.986 98 G CA 0.417 45.510 45.100 -0.012 0.000 0.683 98 G HN 0.906 nan 8.290 nan 0.000 0.527 99 E N -0.060 120.156 120.200 0.027 0.000 2.465 99 E HA 0.287 4.670 4.350 0.055 0.000 0.260 99 E C 0.718 177.292 176.600 -0.044 0.000 0.980 99 E CA -0.355 56.026 56.400 -0.032 0.000 0.927 99 E CB 0.136 29.820 29.700 -0.026 0.000 0.934 99 E HN 0.411 nan 8.360 nan 0.000 0.459 100 L N 4.790 125.949 121.223 -0.107 0.000 2.349 100 L HA 0.271 4.644 4.340 0.055 0.000 0.275 100 L C -0.493 176.302 176.870 -0.126 0.000 1.115 100 L CA -0.356 54.448 54.840 -0.059 0.000 0.820 100 L CB 0.450 42.503 42.059 -0.010 0.000 1.135 100 L HN 0.534 nan 8.230 nan 0.000 0.445 101 F N 2.454 122.356 119.950 -0.079 0.000 2.445 101 F HA 0.419 4.978 4.527 0.053 0.000 0.348 101 F C -0.139 175.633 175.800 -0.048 0.000 1.125 101 F CA -0.370 57.639 58.000 0.015 0.000 0.983 101 F CB 1.060 40.095 39.000 0.059 0.000 1.198 101 F HN 0.130 nan 8.300 nan 0.000 0.436 102 F N 1.407 121.403 119.950 0.077 0.000 2.379 102 F HA 0.603 5.160 4.527 0.050 0.000 0.332 102 F C 1.090 176.949 175.800 0.098 0.000 1.096 102 F CA -0.490 57.543 58.000 0.055 0.000 1.105 102 F CB 1.038 39.999 39.000 -0.066 0.000 1.189 102 F HN 0.510 nan 8.300 nan 0.000 0.515 103 G N 1.263 110.223 108.800 0.267 0.000 2.621 103 G HA2 0.154 4.147 3.960 0.055 0.000 0.271 103 G HA3 0.154 4.147 3.960 0.055 0.000 0.271 103 G C 0.464 175.538 174.900 0.289 0.000 1.236 103 G CA -0.417 44.800 45.100 0.195 0.000 0.958 103 G HN 0.772 nan 8.290 nan 0.000 0.512 104 E N -0.451 119.850 120.200 0.169 0.000 2.347 104 E HA 0.219 4.602 4.350 0.055 0.000 0.196 104 E C 1.231 177.894 176.600 0.105 0.000 1.008 104 E CA 0.658 57.145 56.400 0.146 0.000 0.852 104 E CB 0.018 29.751 29.700 0.054 0.000 0.783 104 E HN 0.876 nan 8.360 nan 0.000 0.505 105 G N 0.342 109.123 108.800 -0.032 0.000 2.629 105 G HA2 -0.125 3.867 3.960 0.055 0.000 0.686 105 G HA3 -0.125 3.867 3.960 0.055 0.000 0.686 105 G C -0.666 173.986 174.900 -0.414 0.000 1.232 105 G CA -0.592 44.203 45.100 -0.509 0.000 0.803 105 G HN 0.031 nan 8.290 nan 0.000 0.638 106 S N 0.570 116.021 115.700 -0.414 0.000 2.756 106 S HA 0.629 5.132 4.470 0.055 0.000 0.303 106 S C -0.109 174.293 174.600 -0.328 0.000 1.135 106 S CA -0.806 57.185 58.200 -0.348 0.000 1.066 106 S CB 1.539 64.665 63.200 -0.122 0.000 1.008 106 S HN 0.719 nan 8.310 nan 0.000 0.482 107 R N 2.427 122.593 120.500 -0.556 0.000 2.196 107 R HA 0.521 4.894 4.340 0.055 0.000 0.340 107 R C -0.710 175.412 176.300 -0.296 0.000 1.043 107 R CA -0.013 55.849 56.100 -0.396 0.000 0.883 107 R CB -0.006 29.982 30.300 -0.520 0.000 1.078 107 R HN 0.519 nan 8.270 nan 0.000 0.462 108 L N 2.055 123.281 121.223 0.004 0.000 2.329 108 L HA 0.583 4.956 4.340 0.055 0.000 0.279 108 L C -0.157 176.843 176.870 0.218 0.000 1.014 108 L CA -0.639 54.249 54.840 0.079 0.000 0.814 108 L CB 2.255 44.350 42.059 0.061 0.000 1.257 108 L HN 0.490 nan 8.230 nan 0.000 0.424 109 T N 2.116 116.821 114.554 0.251 0.000 2.847 109 T HA 0.426 4.809 4.350 0.055 0.000 0.291 109 T C -0.374 174.424 174.700 0.162 0.000 0.998 109 T CA -0.361 61.869 62.100 0.217 0.000 0.967 109 T CB 1.837 70.799 68.868 0.156 0.000 0.954 109 T HN 0.166 nan 8.240 nan 0.000 0.441 110 V N 5.397 125.400 119.914 0.149 0.000 2.394 110 V HA 0.591 4.744 4.120 0.055 0.000 0.282 110 V C -0.673 175.507 176.094 0.143 0.000 1.031 110 V CA -0.723 61.650 62.300 0.122 0.000 0.881 110 V CB 1.069 32.948 31.823 0.094 0.000 0.982 110 V HN 0.615 nan 8.190 nan 0.000 0.451 111 L N 3.668 124.976 121.223 0.141 0.000 2.388 111 L HA 0.587 4.960 4.340 0.055 0.000 0.264 111 L C 1.066 178.006 176.870 0.116 0.000 0.998 111 L CA -0.213 54.723 54.840 0.160 0.000 0.817 111 L CB 1.798 43.990 42.059 0.222 0.000 1.338 111 L HN 0.416 nan 8.230 nan 0.000 0.414 112 E N 0.114 120.375 120.200 0.102 0.000 2.112 112 E HA -0.041 4.342 4.350 0.055 0.000 0.190 112 E C -0.305 176.339 176.600 0.074 0.000 0.979 112 E CA 0.907 57.350 56.400 0.072 0.000 0.814 112 E CB 0.308 30.041 29.700 0.056 0.000 0.762 112 E HN 0.543 nan 8.360 nan 0.000 0.460 113 D N -0.138 120.317 120.400 0.093 0.000 2.469 113 D HA 0.128 4.801 4.640 0.055 0.000 0.251 113 D C 0.369 176.754 176.300 0.140 0.000 1.173 113 D CA -0.396 53.658 54.000 0.090 0.000 0.882 113 D CB 1.027 41.866 40.800 0.064 0.000 1.129 113 D HN -0.224 nan 8.370 nan 0.000 0.549 114 L N 3.277 124.593 121.223 0.156 0.000 2.456 114 L HA 0.042 4.415 4.340 0.055 0.000 0.224 114 L C 2.080 179.134 176.870 0.308 0.000 1.148 114 L CA 1.092 56.072 54.840 0.233 0.000 0.825 114 L CB -0.398 41.808 42.059 0.245 0.000 0.937 114 L HN 0.414 nan 8.230 nan 0.000 0.450 115 K N -0.433 120.084 120.400 0.196 0.000 2.362 115 K HA -0.063 4.290 4.320 0.055 0.000 0.200 115 K C 1.087 177.757 176.600 0.117 0.000 1.046 115 K CA 0.504 56.877 56.287 0.144 0.000 0.952 115 K CB -0.076 32.405 32.500 -0.031 0.000 0.753 115 K HN 0.338 nan 8.250 nan 0.000 0.466 116 N N 0.666 119.475 118.700 0.183 0.000 2.461 116 N HA -0.021 4.751 4.740 0.055 0.000 0.188 116 N C -0.287 175.472 175.510 0.417 0.000 1.134 116 N CA 0.290 53.504 53.050 0.273 0.000 0.878 116 N CB 0.316 38.884 38.487 0.134 0.000 0.972 116 N HN -0.105 nan 8.380 nan 0.000 0.456 117 V N 1.745 121.817 119.914 0.263 0.000 2.488 117 V HA 0.269 4.421 4.120 0.055 0.000 0.277 117 V C -0.293 175.794 176.094 -0.011 0.000 1.046 117 V CA -0.074 62.419 62.300 0.322 0.000 0.986 117 V CB -0.008 31.956 31.823 0.234 0.000 0.989 117 V HN -0.040 nan 8.190 nan 0.000 0.475 118 F N 5.982 126.089 119.950 0.262 0.000 2.569 118 F HA 0.572 5.130 4.527 0.052 0.000 0.312 118 F C -2.303 173.304 175.800 -0.323 0.000 1.109 118 F CA -2.229 55.793 58.000 0.037 0.000 0.919 118 F CB 2.728 41.770 39.000 0.071 0.000 1.211 118 F HN 0.321 nan 8.300 nan 0.000 0.446 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -2.830 174.208 177.300 -0.436 0.000 1.261 119 P CA -1.910 60.577 63.100 -1.021 0.000 0.800 119 P CB 0.536 31.920 31.700 -0.527 0.000 1.066 120 P HA 0.283 nan 4.420 nan 0.000 0.281 120 P C -0.623 176.652 177.300 -0.042 0.000 1.249 120 P CA -0.198 62.869 63.100 -0.055 0.000 0.810 120 P CB 0.970 32.604 31.700 -0.109 0.000 1.008 121 E N 0.454 120.676 120.200 0.036 0.000 2.175 121 E HA 0.417 4.799 4.350 0.055 0.000 0.278 121 E C -0.743 175.882 176.600 0.041 0.000 0.969 121 E CA -0.942 55.473 56.400 0.024 0.000 0.796 121 E CB 1.555 31.277 29.700 0.037 0.000 1.104 121 E HN 0.171 nan 8.360 nan 0.000 0.395 122 V N 1.798 121.718 119.914 0.010 0.000 2.555 122 V HA 0.737 4.889 4.120 0.055 0.000 0.302 122 V C -0.364 175.729 176.094 -0.002 0.000 1.038 122 V CA -0.681 61.623 62.300 0.007 0.000 0.887 122 V CB 1.567 33.363 31.823 -0.046 0.000 0.991 122 V HN 0.781 nan 8.190 nan 0.000 0.434 123 A N 3.830 126.664 122.820 0.022 0.000 2.449 123 A HA 0.887 5.239 4.320 0.055 0.000 0.302 123 A C -1.271 176.251 177.584 -0.103 0.000 1.048 123 A CA -0.572 51.406 52.037 -0.098 0.000 0.708 123 A CB 2.082 20.984 19.000 -0.163 0.000 1.274 123 A HN 0.628 nan 8.150 nan 0.000 0.410 124 V N 2.072 121.851 119.914 -0.226 0.000 2.417 124 V HA 0.504 4.656 4.120 0.055 0.000 0.291 124 V C -1.187 174.738 176.094 -0.282 0.000 1.024 124 V CA -0.213 62.054 62.300 -0.055 0.000 0.861 124 V CB 0.966 32.838 31.823 0.081 0.000 0.985 124 V HN 0.680 nan 8.190 nan 0.000 0.436 125 F N 2.537 122.541 119.950 0.090 0.000 2.415 125 F HA 0.467 5.026 4.527 0.053 0.000 0.348 125 F C 0.824 176.611 175.800 -0.022 0.000 1.119 125 F CA -0.659 57.366 58.000 0.043 0.000 1.069 125 F CB 1.048 40.064 39.000 0.027 0.000 1.124 125 F HN 0.466 nan 8.300 nan 0.000 0.472 126 E N 3.921 124.162 120.200 0.069 0.000 2.366 126 E HA 0.220 4.603 4.350 0.055 0.000 0.266 126 E C -2.236 174.223 176.600 -0.234 0.000 1.051 126 E CA -1.844 54.484 56.400 -0.119 0.000 0.884 126 E CB 0.247 29.989 29.700 0.069 0.000 1.006 126 E HN 0.262 nan 8.360 nan 0.000 0.417 127 P HA -0.081 nan 4.420 nan 0.000 0.264 127 P C -0.493 176.654 177.300 -0.255 0.000 1.183 127 P CA 0.234 63.024 63.100 -0.516 0.000 0.763 127 P CB 0.579 31.697 31.700 -0.970 0.000 0.807 128 S N 1.738 117.354 115.700 -0.141 0.000 2.564 128 S HA 0.020 4.523 4.470 0.055 0.000 0.278 128 S C 1.213 175.804 174.600 -0.015 0.000 1.333 128 S CA -0.288 57.885 58.200 -0.044 0.000 1.048 128 S CB 0.146 63.331 63.200 -0.025 0.000 0.900 128 S HN 0.375 nan 8.310 nan 0.000 0.505 129 E N 3.151 123.373 120.200 0.036 0.000 2.153 129 E HA -0.126 4.257 4.350 0.055 0.000 0.194 129 E C 2.185 178.822 176.600 0.062 0.000 0.988 129 E CA 1.215 57.653 56.400 0.063 0.000 0.811 129 E CB -0.238 29.505 29.700 0.072 0.000 0.746 129 E HN 0.791 nan 8.360 nan 0.000 0.466 130 A N 1.493 124.358 122.820 0.075 0.000 1.930 130 A HA -0.236 4.116 4.320 0.055 0.000 0.217 130 A C 2.083 179.786 177.584 0.197 0.000 1.175 130 A CA 1.467 53.596 52.037 0.154 0.000 0.627 130 A CB -0.356 18.730 19.000 0.142 0.000 0.815 130 A HN 0.256 nan 8.150 nan 0.000 0.443 131 E N -0.030 120.218 120.200 0.079 0.000 2.047 131 E HA -0.164 4.219 4.350 0.055 0.000 0.191 131 E C 1.894 178.528 176.600 0.057 0.000 0.987 131 E CA 1.253 57.682 56.400 0.048 0.000 0.799 131 E CB -0.232 29.449 29.700 -0.032 0.000 0.752 131 E HN 0.646 nan 8.360 nan 0.000 0.449 132 I N 1.372 121.961 120.570 0.032 0.000 2.163 132 I HA -0.291 3.911 4.170 0.055 0.000 0.243 132 I C 2.705 178.851 176.117 0.048 0.000 1.085 132 I CA 1.558 62.885 61.300 0.044 0.000 1.347 132 I CB -0.364 37.679 38.000 0.071 0.000 1.044 132 I HN 0.213 nan 8.210 nan 0.000 0.408 133 S N -0.774 114.946 115.700 0.032 0.000 2.428 133 S HA -0.180 4.323 4.470 0.055 0.000 0.230 133 S C 1.734 176.273 174.600 -0.102 0.000 1.014 133 S CA 0.994 59.169 58.200 -0.043 0.000 0.957 133 S CB -0.570 62.574 63.200 -0.094 0.000 0.784 133 S HN 0.519 nan 8.310 nan 0.000 0.499 134 H N 1.106 120.180 119.070 0.006 0.000 2.486 134 H HA 0.150 4.739 4.556 0.055 0.000 0.287 134 H C 2.445 177.773 175.328 -0.000 0.000 1.010 134 H CA 1.617 57.666 56.048 0.002 0.000 1.324 134 H CB 0.322 30.081 29.762 -0.005 0.000 1.446 134 H HN 0.693 nan 8.280 nan 0.000 0.537 135 T N -3.293 111.331 114.554 0.116 0.000 2.955 135 T HA 0.067 4.449 4.350 0.055 0.000 0.251 135 T C 0.773 175.497 174.700 0.041 0.000 1.002 135 T CA 0.012 62.150 62.100 0.062 0.000 0.970 135 T CB 0.468 69.356 68.868 0.035 0.000 1.091 135 T HN 0.276 nan 8.240 nan 0.000 0.495 136 Q N 0.343 120.169 119.800 0.044 0.000 2.489 136 Q HA -0.140 4.233 4.340 0.055 0.000 0.259 136 Q C -0.721 175.307 176.000 0.048 0.000 0.934 136 Q CA 0.813 56.645 55.803 0.048 0.000 1.131 136 Q CB -1.532 27.232 28.738 0.043 0.000 1.472 136 Q HN 0.624 nan 8.270 nan 0.000 0.560 137 K N -0.395 120.022 120.400 0.029 0.000 2.400 137 K HA 0.854 5.207 4.320 0.055 0.000 0.246 137 K C -1.014 175.566 176.600 -0.033 0.000 0.995 137 K CA -0.244 56.046 56.287 0.006 0.000 0.840 137 K CB 2.114 34.603 32.500 -0.017 0.000 1.293 137 K HN 0.100 nan 8.250 nan 0.000 0.445 138 A N 1.144 123.916 122.820 -0.080 0.000 2.385 138 A HA 0.466 4.819 4.320 0.055 0.000 0.290 138 A C -1.074 176.332 177.584 -0.297 0.000 1.094 138 A CA -0.626 51.277 52.037 -0.223 0.000 0.729 138 A CB 1.206 20.037 19.000 -0.280 0.000 1.194 138 A HN 0.507 nan 8.150 nan 0.000 0.442 139 T N 3.457 117.826 114.554 -0.308 0.000 2.756 139 T HA 0.524 4.907 4.350 0.055 0.000 0.290 139 T C -0.309 174.188 174.700 -0.338 0.000 0.985 139 T CA -0.119 61.806 62.100 -0.291 0.000 0.955 139 T CB 0.334 69.090 68.868 -0.186 0.000 0.930 139 T HN 0.388 nan 8.240 nan 0.000 0.451 140 L N 3.651 124.640 121.223 -0.389 0.000 2.312 140 L HA 0.579 4.952 4.340 0.055 0.000 0.281 140 L C -0.073 176.781 176.870 -0.027 0.000 1.070 140 L CA -0.492 54.191 54.840 -0.263 0.000 0.805 140 L CB 1.270 43.138 42.059 -0.319 0.000 1.174 140 L HN 0.356 nan 8.230 nan 0.000 0.434 141 V N 1.553 121.578 119.914 0.185 0.000 2.495 141 V HA 0.389 4.541 4.120 0.055 0.000 0.298 141 V C -0.542 175.846 176.094 0.491 0.000 1.031 141 V CA -0.683 61.800 62.300 0.306 0.000 0.871 141 V CB 1.851 33.768 31.823 0.157 0.000 0.988 141 V HN 0.902 nan 8.190 nan 0.000 0.432 142 c N 6.966 125.853 118.600 0.479 0.000 2.322 142 c HA 0.803 5.406 4.570 0.055 0.000 0.324 142 c C -0.628 173.601 174.090 0.232 0.000 1.284 142 c CA -0.541 55.949 56.329 0.267 0.000 1.606 142 c CB 0.343 42.790 42.510 -0.106 0.000 2.251 142 c HN 0.808 nan 8.230 nan 0.000 0.502 143 L N 6.362 127.751 121.223 0.276 0.000 2.325 143 L HA 0.766 5.139 4.340 0.055 0.000 0.281 143 L C -0.014 176.967 176.870 0.185 0.000 1.004 143 L CA -0.096 54.881 54.840 0.229 0.000 0.823 143 L CB 1.341 43.557 42.059 0.262 0.000 1.236 143 L HN 0.857 nan 8.230 nan 0.000 0.415 144 A N 3.340 126.268 122.820 0.180 0.000 2.258 144 A HA 0.780 5.133 4.320 0.055 0.000 0.316 144 A C -0.135 177.650 177.584 0.335 0.000 1.279 144 A CA -0.011 52.152 52.037 0.210 0.000 0.876 144 A CB 0.416 19.502 19.000 0.142 0.000 1.170 144 A HN 0.766 nan 8.150 nan 0.000 0.520 145 T N -1.236 113.472 114.554 0.257 0.000 2.916 145 T HA 0.672 5.055 4.350 0.055 0.000 0.292 145 T C 0.816 175.600 174.700 0.140 0.000 1.064 145 T CA 0.026 62.225 62.100 0.166 0.000 1.011 145 T CB 1.420 70.337 68.868 0.081 0.000 1.152 145 T HN 2.292 nan 8.240 nan 0.000 0.510 146 G N 0.979 109.769 108.800 -0.016 0.000 2.168 146 G HA2 -0.201 3.792 3.960 0.055 0.000 0.257 146 G HA3 -0.201 3.792 3.960 0.055 0.000 0.257 146 G C -0.103 174.812 174.900 0.025 0.000 0.997 146 G CA 0.438 45.492 45.100 -0.077 0.000 0.708 146 G HN 1.325 nan 8.290 nan 0.000 0.520 147 F N -1.126 118.862 119.950 0.063 0.000 2.379 147 F HA 0.826 5.381 4.527 0.048 0.000 0.332 147 F C -0.213 175.820 175.800 0.388 0.000 1.096 147 F CA -2.420 55.641 58.000 0.102 0.000 1.105 147 F CB 1.040 40.034 39.000 -0.009 0.000 1.189 147 F HN 0.139 nan 8.300 nan 0.000 0.515 148 Y N 3.973 124.579 120.300 0.510 0.000 2.436 148 Y HA 0.449 5.031 4.550 0.053 0.000 0.327 148 Y C -2.866 173.362 175.900 0.547 0.000 1.138 148 Y CA -2.483 55.920 58.100 0.505 0.000 1.042 148 Y CB 2.261 40.943 38.460 0.370 0.000 1.302 148 Y HN 0.528 nan 8.280 nan 0.000 0.439 149 P HA 0.073 nan 4.420 nan 0.000 0.289 149 P C -0.488 176.692 177.300 -0.200 0.000 1.299 149 P CA -0.009 62.595 63.100 -0.826 0.000 0.766 149 P CB 0.906 31.996 31.700 -1.017 0.000 1.226 150 D N -1.021 119.112 120.400 -0.445 0.000 2.982 150 D HA -0.011 4.662 4.640 0.055 0.000 0.238 150 D C -0.569 175.747 176.300 0.026 0.000 1.168 150 D CA 0.021 53.859 54.000 -0.270 0.000 0.947 150 D CB -1.669 38.622 40.800 -0.848 0.000 1.147 150 D HN 0.299 nan 8.370 nan 0.000 0.450 151 H N -0.156 118.971 119.070 0.096 0.000 2.643 151 H HA 0.414 4.986 4.556 0.028 0.000 0.259 151 H C -0.316 174.887 175.328 -0.208 0.000 1.298 151 H CA -1.068 54.944 56.048 -0.060 0.000 1.301 151 H CB 0.670 30.355 29.762 -0.128 0.000 1.422 151 H HN 0.059 nan 8.280 nan 0.000 0.521 152 V N -0.155 119.727 119.914 -0.054 0.000 3.078 152 V HA 0.555 4.708 4.120 0.055 0.000 0.311 152 V C -0.557 175.509 176.094 -0.047 0.000 1.138 152 V CA -1.067 61.142 62.300 -0.152 0.000 1.007 152 V CB 2.873 34.441 31.823 -0.425 0.000 1.045 152 V HN 0.558 nan 8.190 nan 0.000 0.432 153 E N 2.531 122.710 120.200 -0.036 0.000 2.255 153 E HA 0.517 4.899 4.350 0.055 0.000 0.256 153 E C -1.339 175.262 176.600 0.002 0.000 0.887 153 E CA -0.425 56.004 56.400 0.049 0.000 0.782 153 E CB 2.555 32.340 29.700 0.142 0.000 1.214 153 E HN 0.794 nan 8.360 nan 0.000 0.417 154 L N 2.983 124.205 121.223 -0.000 0.000 2.295 154 L HA 0.554 4.927 4.340 0.055 0.000 0.285 154 L C -0.723 176.135 176.870 -0.020 0.000 1.035 154 L CA -0.131 54.680 54.840 -0.049 0.000 0.806 154 L CB 0.862 42.879 42.059 -0.071 0.000 1.214 154 L HN 0.582 nan 8.230 nan 0.000 0.426 155 S N 2.147 117.819 115.700 -0.047 0.000 2.569 155 S HA 0.585 5.088 4.470 0.055 0.000 0.280 155 S C -1.540 172.990 174.600 -0.118 0.000 1.111 155 S CA -0.822 57.356 58.200 -0.035 0.000 0.887 155 S CB 1.023 64.251 63.200 0.046 0.000 1.095 155 S HN 0.585 nan 8.310 nan 0.000 0.476 156 W N 0.791 121.995 121.300 -0.159 0.000 2.469 156 W HA 0.664 5.358 4.660 0.056 0.000 0.320 156 W C -1.288 175.044 176.519 -0.311 0.000 1.086 156 W CA -0.164 57.124 57.345 -0.094 0.000 1.211 156 W CB 1.183 30.598 29.460 -0.074 0.000 1.298 156 W HN 0.670 nan 8.180 nan 0.000 0.525 157 W N 3.253 124.644 121.300 0.152 0.000 2.619 157 W HA 0.584 5.275 4.660 0.052 0.000 0.327 157 W C -1.228 175.275 176.519 -0.028 0.000 1.027 157 W CA -0.921 56.434 57.345 0.016 0.000 1.233 157 W CB 1.246 30.668 29.460 -0.062 0.000 1.370 157 W HN -0.173 nan 8.180 nan 0.000 0.453 158 V N 4.942 124.923 119.914 0.111 0.000 2.378 158 V HA 0.244 4.397 4.120 0.055 0.000 0.288 158 V C -0.057 176.030 176.094 -0.011 0.000 1.016 158 V CA -1.113 61.171 62.300 -0.026 0.000 0.840 158 V CB 1.215 33.053 31.823 0.025 0.000 0.994 158 V HN 0.699 nan 8.190 nan 0.000 0.431 159 N N 4.182 122.826 118.700 -0.093 0.000 2.740 159 N HA -0.208 4.564 4.740 0.055 0.000 0.248 159 N C 1.173 176.740 175.510 0.094 0.000 1.062 159 N CA 1.520 54.573 53.050 0.005 0.000 0.704 159 N CB -1.180 37.318 38.487 0.017 0.000 0.968 159 N HN 1.511 nan 8.380 nan 0.000 0.547 160 G N -1.990 106.897 108.800 0.145 0.000 2.179 160 G HA2 -0.345 3.648 3.960 0.055 0.000 0.260 160 G HA3 -0.345 3.648 3.960 0.055 0.000 0.260 160 G C -0.085 175.052 174.900 0.395 0.000 0.977 160 G CA 0.841 46.070 45.100 0.215 0.000 0.641 160 G HN 0.380 nan 8.290 nan 0.000 0.533 161 K N 0.788 121.379 120.400 0.318 0.000 2.270 161 K HA 0.458 4.810 4.320 0.055 0.000 0.255 161 K C -0.007 176.541 176.600 -0.086 0.000 0.936 161 K CA -0.777 55.628 56.287 0.198 0.000 0.809 161 K CB 2.023 34.565 32.500 0.070 0.000 1.131 161 K HN 0.459 nan 8.250 nan 0.000 0.427 162 E N 2.025 121.820 120.200 -0.675 0.000 2.360 162 E HA 0.158 4.541 4.350 0.055 0.000 0.269 162 E C -0.474 175.735 176.600 -0.652 0.000 1.022 162 E CA -0.523 55.145 56.400 -1.220 0.000 0.887 162 E CB 0.764 29.519 29.700 -1.574 0.000 0.990 162 E HN 0.341 nan 8.360 nan 0.000 0.426 163 V N 2.599 122.171 119.914 -0.570 0.000 2.715 163 V HA 0.390 4.543 4.120 0.055 0.000 0.310 163 V C 0.095 175.862 176.094 -0.545 0.000 1.054 163 V CA -0.456 61.604 62.300 -0.400 0.000 0.928 163 V CB 1.742 33.450 31.823 -0.192 0.000 1.007 163 V HN 0.842 nan 8.190 nan 0.000 0.437 164 H N 1.114 120.129 119.070 -0.092 0.000 2.800 164 H HA 0.282 4.870 4.556 0.054 0.000 0.257 164 H C 1.343 176.629 175.328 -0.070 0.000 0.967 164 H CA 0.737 56.748 56.048 -0.062 0.000 1.192 164 H CB 0.880 30.608 29.762 -0.056 0.000 1.441 164 H HN 0.707 nan 8.280 nan 0.000 0.461 165 S N 0.124 115.833 115.700 0.016 0.000 2.549 165 S HA 0.297 4.800 4.470 0.055 0.000 0.283 165 S C 1.343 175.885 174.600 -0.098 0.000 1.320 165 S CA 0.825 59.002 58.200 -0.038 0.000 1.058 165 S CB 0.174 63.340 63.200 -0.056 0.000 0.882 165 S HN 0.765 nan 8.310 nan 0.000 0.498 166 G N 2.536 111.278 108.800 -0.096 0.000 2.155 166 G HA2 -0.199 3.794 3.960 0.055 0.000 0.257 166 G HA3 -0.199 3.794 3.960 0.055 0.000 0.257 166 G C -0.033 174.760 174.900 -0.178 0.000 0.983 166 G CA 0.284 45.303 45.100 -0.136 0.000 0.676 166 G HN 1.014 nan 8.290 nan 0.000 0.528 167 V N 0.297 120.135 119.914 -0.128 0.000 2.628 167 V HA 0.751 4.904 4.120 0.055 0.000 0.306 167 V C 0.558 176.646 176.094 -0.010 0.000 1.045 167 V CA -0.283 61.945 62.300 -0.120 0.000 0.905 167 V CB 1.925 33.715 31.823 -0.055 0.000 0.997 167 V HN 1.236 nan 8.190 nan 0.000 0.436 168 C N 1.888 121.203 119.300 0.026 0.000 2.642 168 C HA 0.828 5.320 4.460 0.055 0.000 0.344 168 C C -0.297 174.766 174.990 0.121 0.000 1.110 168 C CA -0.288 58.769 59.018 0.064 0.000 1.298 168 C CB 0.768 28.526 27.740 0.029 0.000 1.827 168 C HN 0.818 nan 8.230 nan 0.000 0.467 169 T N 3.303 117.936 114.554 0.132 0.000 2.856 169 T HA 0.445 4.827 4.350 0.055 0.000 0.283 169 T C -0.598 174.168 174.700 0.110 0.000 1.008 169 T CA -0.078 62.111 62.100 0.148 0.000 0.997 169 T CB 1.189 70.152 68.868 0.158 0.000 0.992 169 T HN 0.790 nan 8.240 nan 0.000 0.454 170 D N 3.756 124.222 120.400 0.110 0.000 2.571 170 D HA 0.038 4.710 4.640 0.055 0.000 0.231 170 D C -1.279 175.077 176.300 0.093 0.000 1.133 170 D CA -1.256 52.800 54.000 0.094 0.000 0.862 170 D CB 0.747 41.609 40.800 0.104 0.000 1.179 170 D HN 0.233 nan 8.370 nan 0.000 0.474 171 P HA -0.108 nan 4.420 nan 0.000 0.217 171 P C -0.060 177.290 177.300 0.083 0.000 1.150 171 P CA 1.233 64.375 63.100 0.071 0.000 0.832 171 P CB 0.428 32.161 31.700 0.054 0.000 0.787 172 Q N -1.072 118.782 119.800 0.089 0.000 2.379 172 Q HA 0.404 4.776 4.340 0.055 0.000 0.278 172 Q C -2.723 173.353 176.000 0.126 0.000 1.068 172 Q CA -2.294 53.569 55.803 0.101 0.000 0.816 172 Q CB 2.388 31.179 28.738 0.089 0.000 1.387 172 Q HN -0.015 nan 8.270 nan 0.000 0.413 173 P HA 0.188 nan 4.420 nan 0.000 0.277 173 P C -1.149 176.282 177.300 0.219 0.000 1.240 173 P CA -0.585 62.637 63.100 0.204 0.000 0.798 173 P CB 0.568 32.421 31.700 0.255 0.000 0.979 174 L N -0.206 121.124 121.223 0.178 0.000 2.325 174 L HA 0.557 4.930 4.340 0.055 0.000 0.279 174 L C 0.126 177.052 176.870 0.093 0.000 1.054 174 L CA -0.544 54.375 54.840 0.132 0.000 0.804 174 L CB 0.209 42.305 42.059 0.061 0.000 1.200 174 L HN 0.167 nan 8.230 nan 0.000 0.436 175 K N 2.205 122.615 120.400 0.016 0.000 2.339 175 K HA 0.119 4.472 4.320 0.055 0.000 0.286 175 K C 0.507 177.002 176.600 -0.175 0.000 1.050 175 K CA 0.051 56.206 56.287 -0.220 0.000 0.956 175 K CB 0.970 33.349 32.500 -0.201 0.000 0.990 175 K HN 0.719 nan 8.250 nan 0.000 0.475 176 E N 1.638 121.698 120.200 -0.233 0.000 2.204 176 E HA -0.149 4.234 4.350 0.055 0.000 0.194 176 E C -0.008 176.506 176.600 -0.144 0.000 0.989 176 E CA 0.910 57.210 56.400 -0.166 0.000 0.824 176 E CB 0.288 29.879 29.700 -0.182 0.000 0.756 176 E HN 0.365 nan 8.360 nan 0.000 0.477 177 Q N -0.580 119.117 119.800 -0.172 0.000 3.090 177 Q HA 0.160 4.533 4.340 0.055 0.000 0.241 177 Q C -2.230 173.697 176.000 -0.122 0.000 0.958 177 Q CA -1.612 54.112 55.803 -0.132 0.000 0.715 177 Q CB 1.411 30.067 28.738 -0.137 0.000 1.298 177 Q HN 0.014 nan 8.270 nan 0.000 0.468 178 P HA -0.216 nan 4.420 nan 0.000 0.218 178 P C 0.995 178.268 177.300 -0.046 0.000 1.152 178 P CA 1.838 64.903 63.100 -0.059 0.000 0.857 178 P CB 0.376 32.055 31.700 -0.034 0.000 0.787 179 A N -1.660 121.132 122.820 -0.047 0.000 2.167 179 A HA 0.017 4.370 4.320 0.055 0.000 0.214 179 A C 1.023 178.581 177.584 -0.043 0.000 1.151 179 A CA 0.448 52.463 52.037 -0.036 0.000 0.735 179 A CB -0.874 18.107 19.000 -0.031 0.000 0.802 179 A HN 0.131 nan 8.150 nan 0.000 0.467 180 L N 0.587 121.768 121.223 -0.069 0.000 2.276 180 L HA 0.198 4.571 4.340 0.055 0.000 0.286 180 L C 0.911 177.731 176.870 -0.083 0.000 1.061 180 L CA -0.419 54.371 54.840 -0.083 0.000 0.807 180 L CB 0.897 42.886 42.059 -0.116 0.000 1.177 180 L HN 0.362 nan 8.230 nan 0.000 0.429 181 N N 1.126 119.794 118.700 -0.053 0.000 2.069 181 N HA -0.161 4.612 4.740 0.055 0.000 0.191 181 N C 0.042 175.523 175.510 -0.047 0.000 1.031 181 N CA 1.102 54.142 53.050 -0.015 0.000 0.852 181 N CB 0.182 38.678 38.487 0.014 0.000 1.018 181 N HN 0.641 nan 8.380 nan 0.000 0.423 182 D N 0.345 120.642 120.400 -0.172 0.000 2.561 182 D HA 0.063 4.736 4.640 0.055 0.000 0.232 182 D C -0.300 175.632 176.300 -0.614 0.000 1.198 182 D CA 0.077 53.778 54.000 -0.497 0.000 0.826 182 D CB -0.038 40.478 40.800 -0.473 0.000 0.992 182 D HN -0.001 nan 8.370 nan 0.000 0.490 183 S N 0.361 115.833 115.700 -0.379 0.000 2.558 183 S HA 0.101 4.603 4.470 0.055 0.000 0.288 183 S C 0.724 175.033 174.600 -0.485 0.000 1.318 183 S CA -0.358 57.609 58.200 -0.387 0.000 1.056 183 S CB 0.690 63.686 63.200 -0.339 0.000 0.853 183 S HN 0.117 nan 8.310 nan 0.000 0.505 184 R N 1.878 122.145 120.500 -0.388 0.000 2.637 184 R HA 0.360 4.733 4.340 0.055 0.000 0.269 184 R C -0.815 175.171 176.300 -0.523 0.000 1.089 184 R CA -0.102 55.828 56.100 -0.283 0.000 1.177 184 R CB 0.363 30.511 30.300 -0.253 0.000 1.091 184 R HN 0.630 nan 8.270 nan 0.000 0.540 185 Y N -0.895 119.132 120.300 -0.455 0.000 2.621 185 Y HA 0.659 5.239 4.550 0.049 0.000 0.334 185 Y C 0.066 175.461 175.900 -0.842 0.000 1.074 185 Y CA -0.877 56.806 58.100 -0.694 0.000 1.149 185 Y CB 1.999 39.893 38.460 -0.944 0.000 1.302 185 Y HN 0.597 nan 8.280 nan 0.000 0.501 186 A N 1.405 124.069 122.820 -0.260 0.000 2.498 186 A HA 0.844 5.197 4.320 0.055 0.000 0.298 186 A C -2.251 175.455 177.584 0.204 0.000 1.075 186 A CA -0.644 51.386 52.037 -0.011 0.000 0.714 186 A CB 1.762 20.768 19.000 0.010 0.000 1.299 186 A HN 0.627 nan 8.150 nan 0.000 0.407 187 L N 1.164 122.592 121.223 0.342 0.000 2.482 187 L HA 0.775 5.148 4.340 0.055 0.000 0.263 187 L C -0.252 176.739 176.870 0.202 0.000 0.957 187 L CA 0.255 55.273 54.840 0.295 0.000 0.836 187 L CB 2.282 44.572 42.059 0.385 0.000 1.324 187 L HN 1.139 nan 8.230 nan 0.000 0.406 188 S N 2.182 117.975 115.700 0.155 0.000 2.634 188 S HA 0.964 5.467 4.470 0.055 0.000 0.296 188 S C -0.790 173.909 174.600 0.165 0.000 1.104 188 S CA -0.479 57.807 58.200 0.143 0.000 0.920 188 S CB 1.878 65.138 63.200 0.101 0.000 1.111 188 S HN 0.907 nan 8.310 nan 0.000 0.493 189 S N -0.089 115.747 115.700 0.227 0.000 2.570 189 S HA 0.774 5.277 4.470 0.055 0.000 0.270 189 S C -1.820 173.023 174.600 0.405 0.000 1.149 189 S CA -0.866 57.532 58.200 0.329 0.000 0.837 189 S CB 1.216 64.684 63.200 0.448 0.000 1.124 189 S HN 0.832 nan 8.310 nan 0.000 0.465 190 R N 1.214 121.869 120.500 0.259 0.000 2.750 190 R HA 0.764 5.137 4.340 0.055 0.000 0.281 190 R C -1.537 174.578 176.300 -0.309 0.000 0.972 190 R CA -0.721 55.402 56.100 0.038 0.000 0.912 190 R CB 1.494 31.775 30.300 -0.032 0.000 1.187 190 R HN 0.422 nan 8.270 nan 0.000 0.464 191 L N 1.130 121.931 121.223 -0.704 0.000 2.372 191 L HA 0.558 4.930 4.340 0.055 0.000 0.274 191 L C -1.051 175.494 176.870 -0.541 0.000 0.988 191 L CA -0.408 53.882 54.840 -0.917 0.000 0.833 191 L CB 1.506 42.534 42.059 -1.719 0.000 1.236 191 L HN 0.614 nan 8.230 nan 0.000 0.410 192 R N 4.285 124.575 120.500 -0.349 0.000 2.445 192 R HA 0.852 5.225 4.340 0.055 0.000 0.308 192 R C -1.167 175.022 176.300 -0.185 0.000 0.961 192 R CA -0.525 55.428 56.100 -0.244 0.000 0.862 192 R CB 1.536 31.733 30.300 -0.173 0.000 1.144 192 R HN 0.647 nan 8.270 nan 0.000 0.447 193 V N 0.404 120.240 119.914 -0.129 0.000 3.141 193 V HA 0.641 4.794 4.120 0.055 0.000 0.312 193 V C -0.119 175.998 176.094 0.038 0.000 1.157 193 V CA -0.977 61.300 62.300 -0.038 0.000 1.041 193 V CB 1.733 33.622 31.823 0.110 0.000 1.071 193 V HN 0.891 nan 8.190 nan 0.000 0.441 194 S N 1.104 116.861 115.700 0.095 0.000 2.593 194 S HA 0.555 5.057 4.470 0.055 0.000 0.269 194 S C 1.367 176.096 174.600 0.215 0.000 1.334 194 S CA 0.134 58.410 58.200 0.126 0.000 1.015 194 S CB 1.114 64.390 63.200 0.127 0.000 0.912 194 S HN 2.015 nan 8.310 nan 0.000 0.541 195 A N 2.110 125.034 122.820 0.172 0.000 1.940 195 A HA -0.031 4.322 4.320 0.055 0.000 0.219 195 A C 2.275 180.012 177.584 0.255 0.000 1.176 195 A CA 2.096 54.265 52.037 0.220 0.000 0.631 195 A CB -1.889 17.201 19.000 0.150 0.000 0.814 195 A HN 0.904 nan 8.150 nan 0.000 0.446 196 T N -1.053 113.624 114.554 0.205 0.000 2.720 196 T HA -0.143 4.240 4.350 0.055 0.000 0.268 196 T C 1.602 176.433 174.700 0.219 0.000 1.037 196 T CA 1.638 63.845 62.100 0.177 0.000 1.144 196 T CB -0.373 68.584 68.868 0.148 0.000 0.864 196 T HN 0.470 nan 8.240 nan 0.000 0.444 197 F N 0.553 120.599 119.950 0.160 0.000 2.146 197 F HA -0.005 4.554 4.527 0.054 0.000 0.298 197 F C 2.232 178.217 175.800 0.308 0.000 1.096 197 F CA 1.052 59.172 58.000 0.201 0.000 1.275 197 F CB -0.237 38.890 39.000 0.211 0.000 1.008 197 F HN 0.306 nan 8.300 nan 0.000 0.480 198 W N 1.303 122.795 121.300 0.320 0.000 2.374 198 W HA -0.200 4.492 4.660 0.054 0.000 0.288 198 W C 1.547 178.152 176.519 0.143 0.000 1.218 198 W CA 1.480 58.958 57.345 0.222 0.000 1.245 198 W CB -0.424 29.085 29.460 0.080 0.000 1.126 198 W HN 0.164 nan 8.180 nan 0.000 0.545 199 Q N -0.112 119.650 119.800 -0.063 0.000 2.488 199 Q HA -0.109 4.263 4.340 0.055 0.000 0.211 199 Q C 0.056 175.942 176.000 -0.191 0.000 0.967 199 Q CA 0.481 56.176 55.803 -0.180 0.000 0.926 199 Q CB -0.220 28.519 28.738 0.003 0.000 0.992 199 Q HN -0.015 nan 8.270 nan 0.000 0.506 200 D N 1.064 121.351 120.400 -0.187 0.000 2.339 200 D HA 0.040 4.713 4.640 0.055 0.000 0.241 200 D C -1.701 174.487 176.300 -0.187 0.000 1.183 200 D CA -2.393 51.497 54.000 -0.182 0.000 0.859 200 D CB 1.281 41.945 40.800 -0.227 0.000 1.067 200 D HN -0.048 nan 8.370 nan 0.000 0.484 201 P HA -0.096 nan 4.420 nan 0.000 0.228 201 P C 0.888 178.212 177.300 0.041 0.000 1.151 201 P CA 0.619 63.679 63.100 -0.066 0.000 0.770 201 P CB 0.370 32.022 31.700 -0.081 0.000 0.786 202 R N -1.058 119.439 120.500 -0.006 0.000 2.200 202 R HA 0.070 4.443 4.340 0.055 0.000 0.208 202 R C 0.567 176.904 176.300 0.061 0.000 1.033 202 R CA 0.127 56.262 56.100 0.058 0.000 1.000 202 R CB -0.352 29.938 30.300 -0.016 0.000 0.906 202 R HN 0.204 nan 8.270 nan 0.000 0.462 203 N N 1.675 120.295 118.700 -0.134 0.000 2.475 203 N HA -0.039 4.734 4.740 0.055 0.000 0.267 203 N C -0.902 174.372 175.510 -0.392 0.000 1.169 203 N CA 0.463 53.279 53.050 -0.391 0.000 0.947 203 N CB 0.568 38.599 38.487 -0.760 0.000 1.061 203 N HN 0.247 nan 8.380 nan 0.000 0.466 204 H N 2.944 121.558 119.070 -0.760 0.000 2.539 204 H HA 0.297 4.885 4.556 0.055 0.000 0.332 204 H C -1.049 173.796 175.328 -0.805 0.000 1.031 204 H CA -0.631 54.782 56.048 -1.057 0.000 1.206 204 H CB 0.473 29.421 29.762 -1.356 0.000 1.446 204 H HN 0.295 nan 8.280 nan 0.000 0.496 205 F N 4.317 124.014 119.950 -0.422 0.000 2.444 205 F HA 0.416 4.976 4.527 0.054 0.000 0.342 205 F C 0.369 176.031 175.800 -0.231 0.000 1.121 205 F CA -0.774 57.151 58.000 -0.126 0.000 0.997 205 F CB 1.456 40.579 39.000 0.205 0.000 1.130 205 F HN 0.382 nan 8.300 nan 0.000 0.454 206 R N 2.644 123.168 120.500 0.040 0.000 2.514 206 R HA 0.536 4.908 4.340 0.055 0.000 0.296 206 R C -1.711 174.608 176.300 0.030 0.000 1.012 206 R CA -0.484 55.594 56.100 -0.036 0.000 0.897 206 R CB 1.405 31.576 30.300 -0.215 0.000 1.184 206 R HN 0.879 nan 8.270 nan 0.000 0.440 207 c N 4.910 123.385 118.600 -0.208 0.000 2.303 207 c HA 0.351 4.954 4.570 0.055 0.000 0.341 207 c C -0.142 173.780 174.090 -0.279 0.000 1.244 207 c CA -0.213 55.770 56.329 -0.576 0.000 1.765 207 c CB 0.511 42.506 42.510 -0.858 0.000 2.379 207 c HN 0.879 nan 8.230 nan 0.000 0.530 208 Q N 4.797 124.495 119.800 -0.169 0.000 2.322 208 Q HA 0.643 5.016 4.340 0.055 0.000 0.265 208 Q C -1.573 174.362 176.000 -0.108 0.000 0.985 208 Q CA -0.462 55.285 55.803 -0.094 0.000 0.849 208 Q CB 1.574 30.312 28.738 0.001 0.000 1.274 208 Q HN 0.681 nan 8.270 nan 0.000 0.449 209 V N 4.325 124.163 119.914 -0.128 0.000 2.325 209 V HA 0.159 4.312 4.120 0.055 0.000 0.280 209 V C -0.476 175.533 176.094 -0.142 0.000 1.016 209 V CA -0.777 61.439 62.300 -0.139 0.000 0.818 209 V CB 1.157 32.875 31.823 -0.175 0.000 1.019 209 V HN 0.784 nan 8.190 nan 0.000 0.434 210 Q N 4.144 123.857 119.800 -0.145 0.000 2.307 210 Q HA 0.301 4.674 4.340 0.055 0.000 0.261 210 Q C -1.100 174.689 176.000 -0.352 0.000 1.051 210 Q CA 0.207 55.853 55.803 -0.261 0.000 0.911 210 Q CB 0.540 29.132 28.738 -0.243 0.000 1.227 210 Q HN 0.585 nan 8.270 nan 0.000 0.418 211 F N 4.849 124.489 119.950 -0.517 0.000 2.421 211 F HA 0.470 5.034 4.527 0.062 0.000 0.337 211 F C -1.524 173.914 175.800 -0.604 0.000 1.105 211 F CA -0.900 56.826 58.000 -0.456 0.000 1.049 211 F CB 0.815 39.644 39.000 -0.285 0.000 1.139 211 F HN 0.513 nan 8.300 nan 0.000 0.479 212 Y N 5.011 124.641 120.300 -1.117 0.000 2.356 212 Y HA 0.580 5.163 4.550 0.056 0.000 0.334 212 Y C 0.564 175.774 175.900 -1.150 0.000 0.958 212 Y CA -0.297 57.273 58.100 -0.883 0.000 1.196 212 Y CB 1.353 39.404 38.460 -0.682 0.000 1.137 212 Y HN 0.778 nan 8.280 nan 0.000 0.485 213 G N 2.187 110.557 108.800 -0.716 0.000 3.356 213 G HA2 0.463 4.455 3.960 0.055 0.000 0.178 213 G HA3 0.463 4.455 3.960 0.055 0.000 0.178 213 G C -0.624 174.224 174.900 -0.087 0.000 1.175 213 G CA -0.963 43.917 45.100 -0.367 0.000 0.840 213 G HN 0.406 nan 8.290 nan 0.000 0.658 214 L N 1.757 122.958 121.223 -0.036 0.000 2.439 214 L HA 0.316 4.689 4.340 0.055 0.000 0.269 214 L C 1.177 178.033 176.870 -0.023 0.000 1.179 214 L CA -0.437 54.392 54.840 -0.019 0.000 0.828 214 L CB 1.157 43.187 42.059 -0.049 0.000 1.106 214 L HN 0.599 nan 8.230 nan 0.000 0.467 215 S N 0.198 115.900 115.700 0.003 0.000 2.645 215 S HA 0.102 4.605 4.470 0.055 0.000 0.266 215 S C 0.939 175.542 174.600 0.004 0.000 1.258 215 S CA -0.449 57.754 58.200 0.004 0.000 0.990 215 S CB 1.140 64.348 63.200 0.014 0.000 0.967 215 S HN 0.773 nan 8.310 nan 0.000 0.556 216 E N 1.087 121.290 120.200 0.003 0.000 2.160 216 E HA -0.251 4.132 4.350 0.055 0.000 0.195 216 E C 0.777 177.389 176.600 0.020 0.000 0.991 216 E CA 1.397 57.801 56.400 0.006 0.000 0.810 216 E CB -0.525 29.178 29.700 0.005 0.000 0.742 216 E HN 0.593 nan 8.360 nan 0.000 0.466 217 N N 1.028 119.742 118.700 0.024 0.000 2.336 217 N HA 0.020 4.793 4.740 0.055 0.000 0.189 217 N C -0.513 175.025 175.510 0.048 0.000 1.113 217 N CA 0.264 53.333 53.050 0.031 0.000 0.858 217 N CB 0.122 38.623 38.487 0.022 0.000 0.970 217 N HN 0.179 nan 8.380 nan 0.000 0.471 218 D N 1.555 121.990 120.400 0.059 0.000 2.382 218 D HA 0.047 4.720 4.640 0.055 0.000 0.245 218 D C 0.346 176.727 176.300 0.134 0.000 1.120 218 D CA 0.258 54.313 54.000 0.091 0.000 0.890 218 D CB 0.998 41.857 40.800 0.099 0.000 1.201 218 D HN 0.150 nan 8.370 nan 0.000 0.433 219 E N 1.046 121.330 120.200 0.141 0.000 2.392 219 E HA 0.172 4.555 4.350 0.055 0.000 0.264 219 E C -0.401 176.370 176.600 0.285 0.000 1.024 219 E CA 0.034 56.524 56.400 0.149 0.000 0.903 219 E CB 1.253 31.002 29.700 0.082 0.000 0.963 219 E HN 0.353 nan 8.360 nan 0.000 0.432 220 W N 2.850 124.150 121.300 0.000 0.000 3.473 220 W HA 0.084 4.772 4.660 0.046 0.000 0.324 220 W C -0.874 175.642 176.519 -0.005 0.000 1.099 220 W CA -0.507 56.835 57.345 -0.005 0.000 1.277 220 W CB 1.464 30.921 29.460 -0.005 0.000 1.216 220 W HN 0.634 nan 8.180 nan 0.000 0.423 221 T N -0.017 114.274 114.554 -0.439 0.000 3.337 221 T HA 0.189 4.572 4.350 0.055 0.000 0.299 221 T C 0.095 174.565 174.700 -0.383 0.000 0.998 221 T CA -0.166 61.772 62.100 -0.270 0.000 0.948 221 T CB 0.594 69.368 68.868 -0.157 0.000 1.170 221 T HN 0.231 nan 8.240 nan 0.000 0.508 222 Q N 1.452 120.799 119.800 -0.755 0.000 2.317 222 Q HA 0.282 4.654 4.340 0.055 0.000 0.229 222 Q C 0.789 176.735 176.000 -0.090 0.000 0.984 222 Q CA -0.415 55.106 55.803 -0.470 0.000 0.911 222 Q CB 1.107 29.436 28.738 -0.681 0.000 1.217 222 Q HN 0.149 nan 8.270 nan 0.000 0.501 223 D N 0.816 121.206 120.400 -0.017 0.000 2.117 223 D HA -0.113 4.560 4.640 0.055 0.000 0.197 223 D C 0.273 176.653 176.300 0.133 0.000 0.987 223 D CA 0.940 54.971 54.000 0.052 0.000 0.829 223 D CB 0.384 41.206 40.800 0.036 0.000 0.961 223 D HN 0.491 nan 8.370 nan 0.000 0.460 224 R N -0.031 120.586 120.500 0.195 0.000 2.679 224 R HA 0.500 4.873 4.340 0.055 0.000 0.269 224 R C 0.056 176.544 176.300 0.313 0.000 1.076 224 R CA -0.422 55.813 56.100 0.225 0.000 1.160 224 R CB 0.526 30.958 30.300 0.220 0.000 1.054 224 R HN -0.081 nan 8.270 nan 0.000 0.507 225 A N 2.099 125.008 122.820 0.147 0.000 2.540 225 A HA 0.032 4.385 4.320 0.055 0.000 0.239 225 A C 0.112 177.582 177.584 -0.191 0.000 1.061 225 A CA -0.208 51.854 52.037 0.043 0.000 0.758 225 A CB 0.092 19.085 19.000 -0.012 0.000 0.991 225 A HN 0.796 nan 8.150 nan 0.000 0.502 226 K N 3.880 124.016 120.400 -0.439 0.000 2.491 226 K HA 0.053 4.405 4.320 0.055 0.000 0.279 226 K C -2.029 174.135 176.600 -0.727 0.000 1.026 226 K CA -0.899 54.673 56.287 -1.192 0.000 1.070 226 K CB 0.416 32.503 32.500 -0.688 0.000 0.887 226 K HN 0.440 nan 8.250 nan 0.000 0.481 227 P HA 0.002 nan 4.420 nan 0.000 0.230 227 P C -0.133 177.103 177.300 -0.106 0.000 1.791 227 P CA -0.292 62.604 63.100 -0.340 0.000 1.020 227 P CB -0.237 31.268 31.700 -0.325 0.000 1.977 228 V N -0.685 119.158 119.914 -0.120 0.000 3.214 228 V HA 0.366 4.518 4.120 0.055 0.000 0.306 228 V C 0.600 176.701 176.094 0.011 0.000 1.078 228 V CA -0.381 61.880 62.300 -0.065 0.000 1.077 228 V CB -0.283 31.488 31.823 -0.088 0.000 1.121 228 V HN 0.131 nan 8.190 nan 0.000 0.468 229 T N 4.395 118.901 114.554 -0.080 0.000 2.871 229 T HA 0.371 4.754 4.350 0.055 0.000 0.296 229 T C -0.011 174.616 174.700 -0.123 0.000 0.998 229 T CA 0.531 62.524 62.100 -0.178 0.000 1.162 229 T CB -0.456 68.306 68.868 -0.177 0.000 0.947 229 T HN 1.058 nan 8.240 nan 0.000 0.536 230 Q N 1.902 121.627 119.800 -0.125 0.000 2.756 230 Q HA 0.539 4.912 4.340 0.055 0.000 0.295 230 Q C -1.771 174.155 176.000 -0.123 0.000 0.903 230 Q CA -1.044 54.700 55.803 -0.098 0.000 0.768 230 Q CB 1.057 29.776 28.738 -0.033 0.000 1.472 230 Q HN 0.497 nan 8.270 nan 0.000 0.416 231 I N 1.652 122.150 120.570 -0.120 0.000 2.339 231 I HA 0.458 4.661 4.170 0.055 0.000 0.290 231 I C -0.849 175.207 176.117 -0.102 0.000 0.994 231 I CA -1.117 60.108 61.300 -0.126 0.000 1.191 231 I CB 1.859 39.776 38.000 -0.138 0.000 1.343 231 I HN 0.373 nan 8.210 nan 0.000 0.458 232 V N 5.575 125.427 119.914 -0.103 0.000 2.495 232 V HA 0.596 4.749 4.120 0.055 0.000 0.298 232 V C -0.038 175.996 176.094 -0.099 0.000 1.031 232 V CA -0.362 61.883 62.300 -0.093 0.000 0.871 232 V CB 1.680 33.445 31.823 -0.097 0.000 0.988 232 V HN 0.880 nan 8.190 nan 0.000 0.432 233 S N 3.095 118.745 115.700 -0.084 0.000 2.661 233 S HA 0.996 5.499 4.470 0.055 0.000 0.285 233 S C -0.675 173.888 174.600 -0.061 0.000 1.138 233 S CA -0.352 57.793 58.200 -0.091 0.000 0.855 233 S CB 2.392 65.530 63.200 -0.103 0.000 1.136 233 S HN 1.488 nan 8.310 nan 0.000 0.484 234 A N 0.611 123.391 122.820 -0.066 0.000 2.539 234 A HA 0.896 5.249 4.320 0.055 0.000 0.296 234 A C -0.895 176.693 177.584 0.007 0.000 1.073 234 A CA -0.789 51.233 52.037 -0.026 0.000 0.700 234 A CB 1.521 20.492 19.000 -0.049 0.000 1.296 234 A HN 1.097 nan 8.150 nan 0.000 0.405 235 E N 0.023 120.272 120.200 0.081 0.000 2.429 235 E HA 0.811 5.194 4.350 0.055 0.000 0.276 235 E C -0.811 175.926 176.600 0.229 0.000 0.953 235 E CA -0.980 55.502 56.400 0.136 0.000 0.787 235 E CB 2.164 31.973 29.700 0.182 0.000 1.307 235 E HN 1.417 nan 8.360 nan 0.000 0.458 236 A N 0.907 123.898 122.820 0.285 0.000 2.572 236 A HA 0.654 5.006 4.320 0.055 0.000 0.295 236 A C -2.163 175.698 177.584 0.462 0.000 1.072 236 A CA -0.851 51.448 52.037 0.436 0.000 0.691 236 A CB 0.901 20.186 19.000 0.475 0.000 1.291 236 A HN 0.570 nan 8.150 nan 0.000 0.404 237 W N 0.645 122.175 121.300 0.384 0.000 2.689 237 W HA 0.588 5.281 4.660 0.055 0.000 0.340 237 W C 0.832 177.332 176.519 -0.033 0.000 1.060 237 W CA 0.091 57.588 57.345 0.253 0.000 1.218 237 W CB 1.684 31.201 29.460 0.094 0.000 1.410 237 W HN 1.091 nan 8.180 nan 0.000 0.528 238 G N 1.641 110.487 108.800 0.076 0.000 2.664 238 G HA2 0.504 4.497 3.960 0.055 0.000 0.242 238 G HA3 0.504 4.497 3.960 0.055 0.000 0.242 238 G C -0.618 173.961 174.900 -0.535 0.000 1.225 238 G CA -0.580 44.168 45.100 -0.586 0.000 0.849 238 G HN 0.574 nan 8.290 nan 0.000 0.581 239 R N -0.417 119.623 120.500 -0.767 0.000 2.561 239 R HA 0.561 4.934 4.340 0.055 0.000 0.266 239 R C 0.363 176.506 176.300 -0.261 0.000 1.091 239 R CA -0.299 55.586 56.100 -0.358 0.000 0.927 239 R CB 1.126 31.306 30.300 -0.200 0.000 1.240 239 R HN 0.516 nan 8.270 nan 0.000 0.449 240 A N 1.424 124.165 122.820 -0.131 0.000 2.070 240 A HA -0.040 4.313 4.320 0.055 0.000 0.220 240 A C 0.382 177.962 177.584 -0.007 0.000 1.159 240 A CA 1.954 53.954 52.037 -0.061 0.000 0.656 240 A CB -0.632 18.343 19.000 -0.042 0.000 0.800 240 A HN 0.956 nan 8.150 nan 0.000 0.453 241 D N 0.000 120.401 120.400 0.001 0.000 6.856 241 D HA 0.000 4.673 4.640 0.055 0.000 0.175 241 D CA 0.000 54.032 54.000 0.054 0.000 0.868 241 D CB 0.000 40.848 40.800 0.080 0.000 0.688 241 D HN 0.000 nan 8.370 nan 0.000 0.683