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 1jcm_1_P DATA FIRST_RESID 1 DATA SEQUENCE MQCVLAKIVA DKAIWVEARK QQQPLASFQN EVQPSTRHFY DALQGARTAF DATA SEQUENCE ILECKKASPS KGVIRDDFDP ARIAAIYKHY ASAISVLTDE KYFQGSFNFL DATA SEQUENCE PIVSQIAPQP ILCKDFIIDP YQIYLARYYQ ADACLLMLSV LDDDQYRQLA DATA SEQUENCE AVAHSLEMGV LTEVSNEEEQ ERAIALGAKV VGINNRDLCD LSIDLNRTRE DATA SEQUENCE LAPKLGHNVT VISESGINTY AQVRELSHFA NGFLIGSALM AHDDLHAAVR DATA SEQUENCE RVLLGENKV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 Q N 0.556 120.349 119.800 -0.011 0.000 2.565 2 Q HA 0.482 4.823 4.340 0.001 0.000 0.294 2 Q C -0.747 175.240 176.000 -0.023 0.000 1.005 2 Q CA -0.869 54.926 55.803 -0.014 0.000 0.771 2 Q CB 2.504 31.234 28.738 -0.013 0.000 1.486 2 Q HN 0.608 nan 8.270 nan 0.000 0.422 3 C N 1.398 120.683 119.300 -0.024 0.000 2.465 3 C HA 0.024 4.484 4.460 0.001 0.000 0.402 3 C C 1.901 176.856 174.990 -0.058 0.000 1.448 3 C CA 0.051 59.049 59.018 -0.033 0.000 1.589 3 C CB -0.456 27.268 27.740 -0.027 0.000 2.535 3 C HN 0.679 nan 8.230 nan 0.000 0.600 4 V N 6.119 125.990 119.914 -0.071 0.000 2.343 4 V HA -0.190 3.930 4.120 0.001 0.000 0.247 4 V C 2.144 178.120 176.094 -0.197 0.000 1.051 4 V CA 2.130 64.357 62.300 -0.121 0.000 1.036 4 V CB -0.895 30.861 31.823 -0.111 0.000 0.654 4 V HN 0.936 nan 8.190 nan 0.000 0.451 5 L N 0.643 121.776 121.223 -0.150 0.000 2.131 5 L HA -0.078 4.263 4.340 0.001 0.000 0.210 5 L C 2.396 179.158 176.870 -0.180 0.000 1.092 5 L CA 2.066 56.795 54.840 -0.183 0.000 0.759 5 L CB -0.754 41.269 42.059 -0.060 0.000 0.903 5 L HN 0.224 nan 8.230 nan 0.000 0.435 6 A N -0.338 122.415 122.820 -0.112 0.000 1.845 6 A HA -0.281 4.040 4.320 0.001 0.000 0.215 6 A C 2.365 179.894 177.584 -0.092 0.000 1.195 6 A CA 2.024 54.016 52.037 -0.075 0.000 0.616 6 A CB -0.704 18.270 19.000 -0.044 0.000 0.832 6 A HN 0.397 nan 8.150 nan 0.000 0.443 7 K N 0.055 120.392 120.400 -0.105 0.000 2.044 7 K HA -0.119 4.201 4.320 0.001 0.000 0.210 7 K C 1.682 178.211 176.600 -0.118 0.000 1.049 7 K CA 1.809 58.052 56.287 -0.073 0.000 0.927 7 K CB -0.568 31.900 32.500 -0.054 0.000 0.713 7 K HN 0.555 nan 8.250 nan 0.000 0.443 8 I N 0.460 120.810 120.570 -0.367 0.000 2.118 8 I HA -0.332 3.838 4.170 0.001 0.000 0.241 8 I C 2.205 178.167 176.117 -0.258 0.000 1.070 8 I CA 1.747 62.700 61.300 -0.580 0.000 1.327 8 I CB -0.704 36.664 38.000 -1.054 0.000 1.034 8 I HN 0.155 nan 8.210 nan 0.000 0.405 9 V N -0.270 119.529 119.914 -0.193 0.000 2.407 9 V HA -0.208 3.913 4.120 0.001 0.000 0.248 9 V C 2.648 178.762 176.094 0.034 0.000 1.055 9 V CA 1.588 63.863 62.300 -0.042 0.000 1.049 9 V CB -1.369 30.451 31.823 -0.006 0.000 0.662 9 V HN 0.348 nan 8.190 nan 0.000 0.455 10 A N 1.083 123.917 122.820 0.024 0.000 1.859 10 A HA -0.299 4.022 4.320 0.001 0.000 0.217 10 A C 1.886 179.532 177.584 0.103 0.000 1.198 10 A CA 2.513 54.584 52.037 0.058 0.000 0.629 10 A CB -1.177 17.851 19.000 0.046 0.000 0.830 10 A HN 0.592 nan 8.150 nan 0.000 0.446 11 D N -1.036 119.443 120.400 0.133 0.000 2.219 11 D HA -0.084 4.556 4.640 0.001 0.000 0.205 11 D C 1.857 178.307 176.300 0.250 0.000 0.970 11 D CA 1.463 55.581 54.000 0.196 0.000 0.851 11 D CB -0.139 40.822 40.800 0.269 0.000 0.943 11 D HN 0.476 nan 8.370 nan 0.000 0.488 12 K N 0.681 121.208 120.400 0.211 0.000 2.155 12 K HA 0.072 4.392 4.320 0.001 0.000 0.203 12 K C 1.763 178.560 176.600 0.327 0.000 1.052 12 K CA 1.014 57.462 56.287 0.268 0.000 0.948 12 K CB -0.180 32.444 32.500 0.206 0.000 0.728 12 K HN 0.024 nan 8.250 nan 0.000 0.448 13 A N 0.620 123.576 122.820 0.227 0.000 1.872 13 A HA -0.037 4.284 4.320 0.001 0.000 0.214 13 A C 2.071 179.764 177.584 0.183 0.000 1.187 13 A CA 1.437 53.589 52.037 0.191 0.000 0.614 13 A CB -0.593 18.483 19.000 0.127 0.000 0.826 13 A HN 0.313 nan 8.150 nan 0.000 0.442 14 I N -2.510 118.165 120.570 0.174 0.000 2.756 14 I HA -0.215 3.956 4.170 0.001 0.000 0.262 14 I C 2.213 178.427 176.117 0.161 0.000 1.225 14 I CA 0.990 62.370 61.300 0.133 0.000 1.472 14 I CB -0.193 37.878 38.000 0.119 0.000 1.094 14 I HN 0.699 nan 8.210 nan 0.000 0.454 15 W N 1.361 122.708 121.300 0.078 0.000 2.526 15 W HA -0.085 4.575 4.660 0.001 0.000 0.294 15 W C 2.462 179.038 176.519 0.096 0.000 1.181 15 W CA 1.467 58.866 57.345 0.089 0.000 1.373 15 W CB -0.174 29.363 29.460 0.129 0.000 1.112 15 W HN 0.008 nan 8.180 nan 0.000 0.545 16 V N -0.550 119.584 119.914 0.367 0.000 2.392 16 V HA -0.254 3.867 4.120 0.001 0.000 0.249 16 V C 2.054 178.082 176.094 -0.110 0.000 1.059 16 V CA 2.257 64.680 62.300 0.205 0.000 1.051 16 V CB -1.129 30.920 31.823 0.377 0.000 0.658 16 V HN 0.090 nan 8.190 nan 0.000 0.455 17 E N 1.809 121.965 120.200 -0.074 0.000 2.017 17 E HA -0.099 4.251 4.350 0.001 0.000 0.193 17 E C 2.426 178.907 176.600 -0.199 0.000 0.997 17 E CA 1.910 58.231 56.400 -0.131 0.000 0.804 17 E CB -1.135 28.526 29.700 -0.064 0.000 0.757 17 E HN 0.698 nan 8.360 nan 0.000 0.448 18 A N 0.887 123.580 122.820 -0.212 0.000 2.194 18 A HA -0.195 4.126 4.320 0.001 0.000 0.220 18 A C 2.089 179.477 177.584 -0.328 0.000 1.162 18 A CA 1.670 53.562 52.037 -0.242 0.000 0.674 18 A CB -0.377 18.480 19.000 -0.237 0.000 0.789 18 A HN 0.097 nan 8.150 nan 0.000 0.470 19 R N -1.295 118.951 120.500 -0.424 0.000 2.342 19 R HA 0.137 4.477 4.340 0.001 0.000 0.204 19 R C 1.546 177.676 176.300 -0.283 0.000 0.882 19 R CA 0.349 56.211 56.100 -0.397 0.000 1.041 19 R CB 0.039 29.945 30.300 -0.656 0.000 1.188 19 R HN 0.424 nan 8.270 nan 0.000 0.598 20 K N 0.206 120.374 120.400 -0.386 0.000 2.217 20 K HA -0.058 4.262 4.320 0.001 0.000 0.202 20 K C 1.849 178.264 176.600 -0.309 0.000 1.051 20 K CA 0.844 56.800 56.287 -0.552 0.000 0.952 20 K CB 0.195 32.348 32.500 -0.578 0.000 0.736 20 K HN 0.117 nan 8.250 nan 0.000 0.453 21 Q N 0.720 120.384 119.800 -0.227 0.000 2.083 21 Q HA -0.167 4.174 4.340 0.001 0.000 0.198 21 Q C 2.102 178.024 176.000 -0.130 0.000 0.969 21 Q CA 1.357 57.065 55.803 -0.158 0.000 0.838 21 Q CB -0.090 28.569 28.738 -0.132 0.000 0.900 21 Q HN 0.447 nan 8.270 nan 0.000 0.436 22 Q N 0.624 120.343 119.800 -0.135 0.000 1.969 22 Q HA -0.099 4.241 4.340 0.001 0.000 0.198 22 Q C 0.640 176.606 176.000 -0.057 0.000 0.978 22 Q CA 0.836 56.583 55.803 -0.093 0.000 0.830 22 Q CB 0.247 28.922 28.738 -0.104 0.000 0.896 22 Q HN 0.215 nan 8.270 nan 0.000 0.431 23 Q N 1.485 121.267 119.800 -0.031 0.000 2.706 23 Q HA 0.345 4.686 4.340 0.001 0.000 0.250 23 Q C -2.437 173.653 176.000 0.149 0.000 1.120 23 Q CA -2.386 53.462 55.803 0.075 0.000 0.972 23 Q CB 1.407 30.205 28.738 0.100 0.000 1.173 23 Q HN 0.159 nan 8.270 nan 0.000 0.522 24 P HA -0.086 nan 4.420 nan 0.000 0.269 24 P C 0.634 177.849 177.300 -0.142 0.000 1.215 24 P CA -0.259 62.764 63.100 -0.129 0.000 0.780 24 P CB 0.732 32.337 31.700 -0.158 0.000 0.898 25 L N 3.445 124.528 121.223 -0.233 0.000 2.081 25 L HA -0.245 4.095 4.340 0.001 0.000 0.212 25 L C 2.059 178.426 176.870 -0.838 0.000 1.080 25 L CA 2.461 56.925 54.840 -0.626 0.000 0.754 25 L CB -1.641 40.201 42.059 -0.362 0.000 0.893 25 L HN 0.428 nan 8.230 nan 0.000 0.433 26 A N -0.856 121.694 122.820 -0.449 0.000 1.978 26 A HA -0.203 4.117 4.320 0.001 0.000 0.220 26 A C 2.240 179.652 177.584 -0.287 0.000 1.170 26 A CA 1.747 53.587 52.037 -0.328 0.000 0.636 26 A CB -1.126 17.752 19.000 -0.204 0.000 0.810 26 A HN 0.699 nan 8.150 nan 0.000 0.448 27 S N -1.407 114.142 115.700 -0.252 0.000 2.727 27 S HA 0.209 4.679 4.470 0.001 0.000 0.226 27 S C 0.650 175.260 174.600 0.016 0.000 0.963 27 S CA 0.792 58.940 58.200 -0.086 0.000 0.950 27 S CB -0.725 62.475 63.200 0.000 0.000 0.779 27 S HN 1.255 nan 8.310 nan 0.000 0.532 28 F N -2.566 117.316 119.950 -0.113 0.000 2.961 28 F HA 0.301 4.829 4.527 0.001 0.000 0.424 28 F C 1.051 176.836 175.800 -0.025 0.000 0.965 28 F CA -0.201 57.735 58.000 -0.106 0.000 0.868 28 F CB -0.322 38.422 39.000 -0.426 0.000 1.461 28 F HN 0.133 nan 8.300 nan 0.000 0.535 29 Q N 2.765 122.236 119.800 -0.548 0.000 1.722 29 Q HA -0.339 4.001 4.340 0.001 0.000 0.373 29 Q C 0.811 176.799 176.000 -0.019 0.000 1.042 29 Q CA 3.095 58.690 55.803 -0.345 0.000 0.879 29 Q CB -0.528 27.942 28.738 -0.446 0.000 0.975 29 Q HN 0.700 nan 8.270 nan 0.000 0.405 30 N N 0.148 118.820 118.700 -0.046 0.000 2.726 30 N HA -0.114 4.627 4.740 0.001 0.000 0.203 30 N C -0.097 175.457 175.510 0.072 0.000 1.517 30 N CA 1.069 54.133 53.050 0.023 0.000 0.921 30 N CB 0.012 38.495 38.487 -0.006 0.000 1.166 30 N HN 0.408 nan 8.380 nan 0.000 0.464 31 E N -0.716 119.565 120.200 0.135 0.000 2.601 31 E HA 0.054 4.405 4.350 0.001 0.000 0.219 31 E C -0.405 176.309 176.600 0.191 0.000 0.964 31 E CA -0.126 56.370 56.400 0.160 0.000 1.050 31 E CB 0.827 30.649 29.700 0.202 0.000 1.068 31 E HN 0.390 nan 8.360 nan 0.000 0.496 32 V N 0.526 120.584 119.914 0.239 0.000 2.334 32 V HA 0.363 4.484 4.120 0.001 0.000 0.267 32 V C -0.303 175.880 176.094 0.147 0.000 1.040 32 V CA -0.939 61.492 62.300 0.219 0.000 0.866 32 V CB 1.021 33.050 31.823 0.343 0.000 1.019 32 V HN -0.092 nan 8.190 nan 0.000 0.468 33 Q N 5.975 125.828 119.800 0.088 0.000 2.340 33 Q HA 0.463 4.803 4.340 0.001 0.000 0.249 33 Q C -2.206 173.836 176.000 0.069 0.000 0.957 33 Q CA -1.046 54.799 55.803 0.069 0.000 0.882 33 Q CB 0.769 29.532 28.738 0.042 0.000 1.235 33 Q HN 0.617 nan 8.270 nan 0.000 0.439 34 P HA -0.080 nan 4.420 nan 0.000 0.272 34 P C -0.906 176.428 177.300 0.056 0.000 1.243 34 P CA -0.021 63.118 63.100 0.066 0.000 0.803 34 P CB 0.452 32.192 31.700 0.066 0.000 0.974 35 S N -0.257 115.478 115.700 0.058 0.000 2.505 35 S HA 0.178 4.648 4.470 0.001 0.000 0.276 35 S C 0.723 175.364 174.600 0.068 0.000 1.274 35 S CA -0.190 58.042 58.200 0.053 0.000 1.053 35 S CB -0.665 62.562 63.200 0.045 0.000 0.919 35 S HN 0.525 nan 8.310 nan 0.000 0.490 36 T N 3.366 117.953 114.554 0.054 0.000 3.332 36 T HA 0.407 4.757 4.350 0.001 0.000 0.246 36 T C 0.214 174.954 174.700 0.068 0.000 0.943 36 T CA -0.482 61.652 62.100 0.055 0.000 0.922 36 T CB -0.498 68.392 68.868 0.036 0.000 1.086 36 T HN 0.621 nan 8.240 nan 0.000 0.590 37 R N -0.102 120.454 120.500 0.094 0.000 2.626 37 R HA 0.378 4.718 4.340 0.001 0.000 0.274 37 R C -1.857 174.551 176.300 0.181 0.000 1.031 37 R CA -0.879 55.289 56.100 0.113 0.000 0.898 37 R CB 1.275 31.622 30.300 0.079 0.000 1.222 37 R HN 0.278 nan 8.270 nan 0.000 0.455 38 H N 2.247 121.363 119.070 0.077 0.000 2.673 38 H HA 0.169 4.726 4.556 0.001 0.000 0.293 38 H C 0.174 175.577 175.328 0.125 0.000 1.065 38 H CA -0.626 55.487 56.048 0.110 0.000 1.236 38 H CB 0.401 30.219 29.762 0.094 0.000 1.389 38 H HN 0.583 nan 8.280 nan 0.000 0.481 39 F N 4.052 123.807 119.950 -0.325 0.000 2.051 39 F HA -0.250 4.278 4.527 0.001 0.000 0.296 39 F C 0.977 176.581 175.800 -0.327 0.000 1.122 39 F CA 1.563 59.368 58.000 -0.325 0.000 1.201 39 F CB -0.408 38.330 39.000 -0.436 0.000 0.978 39 F HN 0.592 nan 8.300 nan 0.000 0.472 40 Y N 0.665 120.734 120.300 -0.386 0.000 2.102 40 Y HA -0.312 4.239 4.550 0.001 0.000 0.280 40 Y C 2.475 178.262 175.900 -0.188 0.000 1.178 40 Y CA 2.120 60.020 58.100 -0.333 0.000 1.146 40 Y CB -1.316 37.002 38.460 -0.237 0.000 0.968 40 Y HN 0.233 nan 8.280 nan 0.000 0.504 41 D N -0.780 119.737 120.400 0.195 0.000 2.097 41 D HA -0.144 4.497 4.640 0.001 0.000 0.197 41 D C 2.219 178.537 176.300 0.030 0.000 0.984 41 D CA 1.313 55.444 54.000 0.218 0.000 0.826 41 D CB -0.343 40.674 40.800 0.362 0.000 0.973 41 D HN 0.233 nan 8.370 nan 0.000 0.460 42 A N -0.131 122.674 122.820 -0.026 0.000 2.084 42 A HA -0.122 4.199 4.320 0.001 0.000 0.221 42 A C 1.972 179.472 177.584 -0.140 0.000 1.161 42 A CA 1.098 53.090 52.037 -0.074 0.000 0.653 42 A CB -0.641 18.312 19.000 -0.078 0.000 0.802 42 A HN 0.428 nan 8.150 nan 0.000 0.457 43 L N -0.838 120.252 121.223 -0.221 0.000 2.640 43 L HA 0.112 4.452 4.340 0.001 0.000 0.230 43 L C 0.411 177.193 176.870 -0.147 0.000 1.123 43 L CA -0.394 54.305 54.840 -0.234 0.000 0.900 43 L CB -0.130 41.699 42.059 -0.384 0.000 1.146 43 L HN 0.288 nan 8.230 nan 0.000 0.484 44 Q N 1.378 121.124 119.800 -0.091 0.000 2.306 44 Q HA 0.581 4.921 4.340 0.001 0.000 0.241 44 Q C 0.403 176.372 176.000 -0.052 0.000 0.948 44 Q CA 0.424 56.193 55.803 -0.057 0.000 0.886 44 Q CB 1.899 30.623 28.738 -0.023 0.000 1.227 44 Q HN 0.263 nan 8.270 nan 0.000 0.457 45 G N -0.576 108.197 108.800 -0.046 0.000 2.357 45 G HA2 0.136 4.096 3.960 0.001 0.000 0.643 45 G HA3 0.136 4.096 3.960 0.001 0.000 0.643 45 G C -0.336 174.536 174.900 -0.047 0.000 1.358 45 G CA -0.295 44.782 45.100 -0.038 0.000 0.986 45 G HN 0.518 nan 8.290 nan 0.000 0.620 46 A N -0.289 122.508 122.820 -0.038 0.000 2.238 46 A HA 0.494 4.814 4.320 0.001 0.000 0.210 46 A C 1.286 178.838 177.584 -0.054 0.000 1.179 46 A CA 0.869 52.880 52.037 -0.044 0.000 0.827 46 A CB 0.017 18.999 19.000 -0.030 0.000 0.856 46 A HN 0.583 nan 8.150 nan 0.000 0.488 47 R N 0.788 121.260 120.500 -0.046 0.000 2.297 47 R HA 0.360 4.701 4.340 0.001 0.000 0.308 47 R C -0.504 175.744 176.300 -0.086 0.000 1.029 47 R CA -0.143 55.933 56.100 -0.040 0.000 0.929 47 R CB 0.704 31.001 30.300 -0.005 0.000 1.046 47 R HN 0.169 nan 8.270 nan 0.000 0.461 48 T N 2.676 117.166 114.554 -0.107 0.000 2.822 48 T HA 0.047 4.397 4.350 0.001 0.000 0.288 48 T C 0.120 174.602 174.700 -0.362 0.000 0.991 48 T CA 0.163 62.121 62.100 -0.237 0.000 1.176 48 T CB 0.397 69.138 68.868 -0.211 0.000 0.951 48 T HN 0.611 nan 8.240 nan 0.000 0.526 49 A N 3.930 126.518 122.820 -0.387 0.000 2.309 49 A HA 0.695 5.015 4.320 0.001 0.000 0.298 49 A C -0.528 176.786 177.584 -0.449 0.000 1.165 49 A CA -0.594 51.257 52.037 -0.310 0.000 0.821 49 A CB 0.210 19.083 19.000 -0.212 0.000 1.102 49 A HN 0.688 nan 8.150 nan 0.000 0.500 50 F N 1.490 121.459 119.950 0.032 0.000 2.458 50 F HA 0.505 5.032 4.527 0.001 0.000 0.336 50 F C 0.170 175.960 175.800 -0.017 0.000 1.114 50 F CA -0.533 57.490 58.000 0.038 0.000 0.987 50 F CB 1.821 40.843 39.000 0.037 0.000 1.130 50 F HN 0.343 nan 8.300 nan 0.000 0.458 51 I N 5.506 126.179 120.570 0.171 0.000 2.388 51 I HA 0.249 4.420 4.170 0.001 0.000 0.281 51 I C -0.758 175.358 176.117 -0.002 0.000 1.046 51 I CA -0.288 61.052 61.300 0.066 0.000 1.187 51 I CB 0.521 38.556 38.000 0.060 0.000 1.351 51 I HN 0.339 nan 8.210 nan 0.000 0.472 52 L N 5.668 126.791 121.223 -0.167 0.000 2.349 52 L HA 0.387 4.728 4.340 0.001 0.000 0.275 52 L C 0.319 177.009 176.870 -0.299 0.000 1.115 52 L CA -0.095 54.435 54.840 -0.516 0.000 0.820 52 L CB 1.015 42.257 42.059 -1.361 0.000 1.135 52 L HN 0.597 nan 8.230 nan 0.000 0.445 53 E N 1.772 121.928 120.200 -0.073 0.000 2.183 53 E HA 0.327 4.678 4.350 0.001 0.000 0.271 53 E C -1.491 175.342 176.600 0.389 0.000 0.919 53 E CA -0.750 55.744 56.400 0.157 0.000 0.781 53 E CB 1.760 31.505 29.700 0.075 0.000 1.140 53 E HN 0.608 nan 8.360 nan 0.000 0.402 54 C N 5.089 124.567 119.300 0.296 0.000 2.225 54 C HA 0.469 4.929 4.460 0.001 0.000 0.328 54 C C -0.034 175.122 174.990 0.276 0.000 1.187 54 C CA -0.592 58.581 59.018 0.257 0.000 1.665 54 C CB -0.825 26.966 27.740 0.086 0.000 2.253 54 C HN 0.521 nan 8.230 nan 0.000 0.497 55 K N 2.648 123.215 120.400 0.278 0.000 2.464 55 K HA 0.337 4.657 4.320 0.001 0.000 0.253 55 K C 0.165 176.644 176.600 -0.202 0.000 0.933 55 K CA -0.499 55.819 56.287 0.051 0.000 0.801 55 K CB 1.462 34.019 32.500 0.095 0.000 1.271 55 K HN 0.635 nan 8.250 nan 0.000 0.430 56 K N 1.284 121.306 120.400 -0.631 0.000 2.350 56 K HA 0.281 4.601 4.320 0.001 0.000 0.196 56 K C -0.284 176.152 176.600 -0.274 0.000 1.084 56 K CA 0.395 56.203 56.287 -0.798 0.000 0.967 56 K CB 0.688 32.414 32.500 -1.289 0.000 0.950 56 K HN 0.565 nan 8.250 nan 0.000 0.512 57 A N 0.226 122.968 122.820 -0.130 0.000 2.599 57 A HA 0.588 4.908 4.320 0.001 0.000 0.290 57 A C -1.323 176.250 177.584 -0.020 0.000 1.101 57 A CA -0.511 51.488 52.037 -0.064 0.000 0.674 57 A CB 1.541 20.482 19.000 -0.098 0.000 1.277 57 A HN 0.198 nan 8.150 nan 0.000 0.419 58 S N -0.616 115.011 115.700 -0.122 0.000 2.588 58 S HA 0.715 5.185 4.470 0.001 0.000 0.269 58 S C -2.788 171.644 174.600 -0.280 0.000 1.157 58 S CA -0.923 57.089 58.200 -0.312 0.000 0.824 58 S CB 1.371 64.590 63.200 0.031 0.000 1.126 58 S HN 0.219 nan 8.310 nan 0.000 0.464 59 P HA -0.110 nan 4.420 nan 0.000 0.216 59 P C 1.707 178.953 177.300 -0.089 0.000 1.150 59 P CA 2.028 65.020 63.100 -0.181 0.000 0.837 59 P CB -0.051 31.531 31.700 -0.197 0.000 0.786 60 S N -1.255 114.411 115.700 -0.056 0.000 2.414 60 S HA -0.014 4.457 4.470 0.001 0.000 0.227 60 S C 1.570 176.161 174.600 -0.014 0.000 1.022 60 S CA 0.926 59.116 58.200 -0.016 0.000 0.958 60 S CB -0.522 62.690 63.200 0.020 0.000 0.797 60 S HN 0.145 nan 8.310 nan 0.000 0.493 61 K N 0.503 120.891 120.400 -0.020 0.000 2.477 61 K HA 0.392 4.712 4.320 0.001 0.000 0.208 61 K C 1.011 177.593 176.600 -0.030 0.000 1.117 61 K CA 0.234 56.512 56.287 -0.016 0.000 1.039 61 K CB 1.104 33.605 32.500 0.001 0.000 0.937 61 K HN 0.447 nan 8.250 nan 0.000 0.570 62 G N 1.323 110.093 108.800 -0.050 0.000 2.539 62 G HA2 -0.294 3.666 3.960 0.001 0.000 0.256 62 G HA3 -0.294 3.666 3.960 0.001 0.000 0.256 62 G C -0.299 174.568 174.900 -0.056 0.000 1.233 62 G CA -0.387 44.680 45.100 -0.056 0.000 0.936 62 G HN -0.013 nan 8.290 nan 0.000 0.571 63 V N 1.585 121.470 119.914 -0.049 0.000 2.470 63 V HA 0.336 4.456 4.120 0.001 0.000 0.276 63 V C 1.629 177.701 176.094 -0.037 0.000 1.040 63 V CA 0.951 63.221 62.300 -0.050 0.000 1.008 63 V CB 0.938 32.737 31.823 -0.040 0.000 0.990 63 V HN 0.590 nan 8.190 nan 0.000 0.477 64 I N 3.478 124.026 120.570 -0.038 0.000 2.685 64 I HA 0.175 4.345 4.170 0.001 0.000 0.251 64 I C 1.376 177.493 176.117 -0.000 0.000 1.102 64 I CA 0.202 61.492 61.300 -0.016 0.000 1.442 64 I CB 0.142 38.144 38.000 0.003 0.000 1.194 64 I HN 0.425 nan 8.210 nan 0.000 0.448 65 R N 2.115 122.623 120.500 0.013 0.000 2.369 65 R HA 0.065 4.405 4.340 0.001 0.000 0.310 65 R C 0.643 176.984 176.300 0.068 0.000 1.141 65 R CA -0.195 55.954 56.100 0.083 0.000 1.116 65 R CB -0.099 30.353 30.300 0.253 0.000 1.135 65 R HN 0.222 nan 8.270 nan 0.000 0.529 66 D N 1.259 121.682 120.400 0.039 0.000 2.190 66 D HA -0.192 4.448 4.640 0.001 0.000 0.200 66 D C -0.533 175.802 176.300 0.059 0.000 0.992 66 D CA 1.311 55.330 54.000 0.032 0.000 0.854 66 D CB 0.122 40.932 40.800 0.017 0.000 0.936 66 D HN 0.412 nan 8.370 nan 0.000 0.462 67 D N -0.077 120.369 120.400 0.077 0.000 2.434 67 D HA 0.143 4.784 4.640 0.001 0.000 0.275 67 D C -0.747 175.627 176.300 0.124 0.000 1.172 67 D CA -0.581 53.468 54.000 0.081 0.000 0.916 67 D CB 0.225 41.050 40.800 0.040 0.000 1.041 67 D HN -0.041 nan 8.370 nan 0.000 0.501 68 F N 1.747 121.673 119.950 -0.040 0.000 2.410 68 F HA 0.283 4.810 4.527 0.001 0.000 0.334 68 F C 0.419 176.165 175.800 -0.090 0.000 1.134 68 F CA -0.228 57.722 58.000 -0.084 0.000 1.227 68 F CB 0.944 39.889 39.000 -0.092 0.000 1.194 68 F HN 0.048 nan 8.300 nan 0.000 0.571 69 D N 5.557 125.550 120.400 -0.679 0.000 2.492 69 D HA 0.129 4.770 4.640 0.001 0.000 0.229 69 D C -2.217 173.663 176.300 -0.700 0.000 1.345 69 D CA -0.971 52.738 54.000 -0.485 0.000 0.912 69 D CB 0.818 41.469 40.800 -0.249 0.000 1.526 69 D HN 0.169 nan 8.370 nan 0.000 0.505 70 P HA -0.123 nan 4.420 nan 0.000 0.224 70 P C 1.038 178.122 177.300 -0.361 0.000 1.142 70 P CA 0.784 63.475 63.100 -0.682 0.000 0.778 70 P CB 0.396 31.738 31.700 -0.597 0.000 0.764 71 A N 0.957 123.616 122.820 -0.269 0.000 1.843 71 A HA -0.119 4.201 4.320 0.001 0.000 0.213 71 A C 2.508 179.975 177.584 -0.196 0.000 1.202 71 A CA 1.517 53.452 52.037 -0.170 0.000 0.607 71 A CB -1.004 17.932 19.000 -0.107 0.000 0.847 71 A HN 0.071 nan 8.150 nan 0.000 0.445 72 R N 0.514 120.884 120.500 -0.217 0.000 2.120 72 R HA 0.010 4.351 4.340 0.001 0.000 0.234 72 R C 1.621 177.755 176.300 -0.277 0.000 1.123 72 R CA 1.683 57.660 56.100 -0.204 0.000 0.975 72 R CB -0.897 29.300 30.300 -0.172 0.000 0.866 72 R HN 0.565 nan 8.270 nan 0.000 0.446 73 I N 0.307 120.642 120.570 -0.391 0.000 2.142 73 I HA -0.209 3.961 4.170 0.001 0.000 0.240 73 I C 2.295 178.097 176.117 -0.525 0.000 1.078 73 I CA 1.491 62.456 61.300 -0.558 0.000 1.343 73 I CB -0.530 37.055 38.000 -0.692 0.000 1.046 73 I HN 0.301 nan 8.210 nan 0.000 0.405 74 A N 0.693 123.305 122.820 -0.347 0.000 2.019 74 A HA -0.091 4.230 4.320 0.001 0.000 0.219 74 A C 2.476 179.940 177.584 -0.200 0.000 1.164 74 A CA 1.565 53.488 52.037 -0.191 0.000 0.644 74 A CB -0.720 18.206 19.000 -0.123 0.000 0.805 74 A HN 0.450 nan 8.150 nan 0.000 0.449 75 A N -0.458 122.227 122.820 -0.224 0.000 2.070 75 A HA 0.013 4.333 4.320 0.001 0.000 0.220 75 A C 1.961 179.352 177.584 -0.321 0.000 1.159 75 A CA 1.523 53.426 52.037 -0.222 0.000 0.656 75 A CB -0.412 18.496 19.000 -0.154 0.000 0.800 75 A HN 0.547 nan 8.150 nan 0.000 0.453 76 I N -3.200 117.192 120.570 -0.298 0.000 2.899 76 I HA 0.003 4.174 4.170 0.001 0.000 0.257 76 I C 1.816 177.864 176.117 -0.115 0.000 1.115 76 I CA 0.211 61.338 61.300 -0.289 0.000 1.451 76 I CB -0.437 37.423 38.000 -0.234 0.000 1.251 76 I HN 0.185 nan 8.210 nan 0.000 0.456 77 Y N 3.133 123.345 120.300 -0.147 0.000 2.425 77 Y HA -0.247 4.304 4.550 0.001 0.000 0.285 77 Y C 2.441 178.291 175.900 -0.082 0.000 1.170 77 Y CA 0.980 59.051 58.100 -0.049 0.000 1.304 77 Y CB -0.932 37.500 38.460 -0.046 0.000 0.972 77 Y HN 0.386 nan 8.280 nan 0.000 0.558 78 K N -0.987 119.356 120.400 -0.094 0.000 2.288 78 K HA -0.130 4.190 4.320 0.001 0.000 0.201 78 K C 1.104 177.580 176.600 -0.207 0.000 1.048 78 K CA 1.463 57.645 56.287 -0.175 0.000 0.956 78 K CB -0.453 31.892 32.500 -0.259 0.000 0.746 78 K HN 0.298 nan 8.250 nan 0.000 0.461 79 H N -0.843 118.112 119.070 -0.191 0.000 2.551 79 H HA 0.031 4.588 4.556 0.001 0.000 0.266 79 H C 0.481 175.447 175.328 -0.603 0.000 0.977 79 H CA 0.779 56.548 56.048 -0.465 0.000 1.163 79 H CB 0.096 29.410 29.762 -0.747 0.000 1.381 79 H HN 0.380 nan 8.280 nan 0.000 0.581 80 Y N -0.641 119.732 120.300 0.121 0.000 2.731 80 Y HA 0.441 4.991 4.550 0.001 0.000 0.269 80 Y C 1.450 177.396 175.900 0.078 0.000 1.156 80 Y CA -0.235 57.917 58.100 0.086 0.000 1.191 80 Y CB -0.152 38.328 38.460 0.033 0.000 1.382 80 Y HN -0.013 nan 8.280 nan 0.000 0.477 81 A N 0.536 123.473 122.820 0.195 0.000 2.555 81 A HA 0.215 4.535 4.320 0.001 0.000 0.233 81 A C 1.240 178.891 177.584 0.112 0.000 1.060 81 A CA 0.876 52.988 52.037 0.125 0.000 0.759 81 A CB 0.106 19.129 19.000 0.038 0.000 0.995 81 A HN 0.355 nan 8.150 nan 0.000 0.506 82 S N 0.261 116.022 115.700 0.101 0.000 2.456 82 S HA 0.444 4.914 4.470 0.001 0.000 0.224 82 S C 0.744 175.358 174.600 0.024 0.000 1.035 82 S CA 0.749 58.977 58.200 0.046 0.000 0.940 82 S CB 0.025 63.227 63.200 0.003 0.000 0.799 82 S HN 1.369 nan 8.310 nan 0.000 0.508 83 A N 0.545 123.389 122.820 0.040 0.000 2.609 83 A HA 0.787 5.108 4.320 0.001 0.000 0.291 83 A C -1.713 175.907 177.584 0.061 0.000 1.096 83 A CA -0.642 51.437 52.037 0.070 0.000 0.684 83 A CB 0.978 20.047 19.000 0.115 0.000 1.282 83 A HN 0.218 nan 8.150 nan 0.000 0.412 84 I N 1.027 121.640 120.570 0.071 0.000 2.447 84 I HA 0.410 4.580 4.170 0.001 0.000 0.287 84 I C 0.179 176.326 176.117 0.050 0.000 1.023 84 I CA -0.453 60.884 61.300 0.062 0.000 1.083 84 I CB 2.096 40.157 38.000 0.102 0.000 1.245 84 I HN 0.535 nan 8.210 nan 0.000 0.434 85 S N 4.934 120.656 115.700 0.037 0.000 2.554 85 S HA 0.719 5.190 4.470 0.001 0.000 0.278 85 S C -0.660 173.943 174.600 0.005 0.000 1.242 85 S CA -0.410 57.787 58.200 -0.005 0.000 1.051 85 S CB 1.091 64.276 63.200 -0.024 0.000 0.986 85 S HN 0.344 nan 8.310 nan 0.000 0.502 86 V N 5.772 125.653 119.914 -0.054 0.000 2.524 86 V HA 0.349 4.469 4.120 0.001 0.000 0.297 86 V C -0.660 175.358 176.094 -0.128 0.000 1.035 86 V CA -0.921 61.355 62.300 -0.040 0.000 0.867 86 V CB 1.656 33.471 31.823 -0.014 0.000 1.004 86 V HN 0.740 nan 8.190 nan 0.000 0.426 87 L N 4.849 126.002 121.223 -0.117 0.000 2.477 87 L HA 0.240 4.580 4.340 0.001 0.000 0.272 87 L C 1.332 178.110 176.870 -0.153 0.000 1.157 87 L CA 0.833 55.539 54.840 -0.223 0.000 0.889 87 L CB 1.153 43.074 42.059 -0.230 0.000 1.158 87 L HN 0.948 nan 8.230 nan 0.000 0.473 88 T N -2.106 112.254 114.554 -0.324 0.000 3.214 88 T HA 0.125 4.476 4.350 0.001 0.000 0.264 88 T C 0.297 174.798 174.700 -0.332 0.000 1.012 88 T CA -0.558 61.263 62.100 -0.465 0.000 0.901 88 T CB 0.077 68.254 68.868 -1.151 0.000 1.070 88 T HN 0.483 nan 8.240 nan 0.000 0.561 89 D N 1.027 121.339 120.400 -0.148 0.000 2.280 89 D HA 0.215 4.856 4.640 0.001 0.000 0.236 89 D C 0.164 176.511 176.300 0.079 0.000 1.082 89 D CA -0.233 53.751 54.000 -0.028 0.000 0.834 89 D CB 1.792 42.757 40.800 0.275 0.000 1.100 89 D HN 0.114 nan 8.370 nan 0.000 0.486 90 E N 3.046 123.236 120.200 -0.016 0.000 2.042 90 E HA -0.083 4.267 4.350 0.001 0.000 0.189 90 E C 1.744 178.345 176.600 0.001 0.000 0.974 90 E CA 0.741 57.164 56.400 0.039 0.000 0.806 90 E CB -0.046 29.698 29.700 0.073 0.000 0.769 90 E HN 0.429 nan 8.360 nan 0.000 0.451 91 K N -0.431 119.918 120.400 -0.084 0.000 2.152 91 K HA -0.176 4.145 4.320 0.001 0.000 0.206 91 K C 1.114 177.411 176.600 -0.505 0.000 1.048 91 K CA 1.378 57.485 56.287 -0.300 0.000 0.933 91 K CB -0.054 32.180 32.500 -0.443 0.000 0.721 91 K HN 0.161 nan 8.250 nan 0.000 0.447 92 Y N -2.172 118.117 120.300 -0.018 0.000 2.535 92 Y HA 0.166 4.716 4.550 0.001 0.000 0.266 92 Y C 0.763 176.356 175.900 -0.512 0.000 1.088 92 Y CA 0.066 58.011 58.100 -0.259 0.000 1.285 92 Y CB 0.655 38.935 38.460 -0.301 0.000 1.166 92 Y HN -0.038 nan 8.280 nan 0.000 0.525 93 F N -0.849 119.165 119.950 0.107 0.000 2.798 93 F HA 0.250 4.778 4.527 0.001 0.000 0.328 93 F C 0.410 176.176 175.800 -0.056 0.000 1.098 93 F CA -0.712 57.304 58.000 0.026 0.000 1.172 93 F CB -0.091 38.935 39.000 0.043 0.000 1.072 93 F HN -0.213 nan 8.300 nan 0.000 0.555 94 Q N 0.610 120.476 119.800 0.111 0.000 2.475 94 Q HA -0.155 4.186 4.340 0.001 0.000 0.280 94 Q C 0.728 176.818 176.000 0.151 0.000 1.234 94 Q CA 0.405 56.246 55.803 0.063 0.000 0.873 94 Q CB -1.608 27.117 28.738 -0.023 0.000 1.256 94 Q HN 0.579 nan 8.270 nan 0.000 0.475 95 G N -0.191 108.722 108.800 0.189 0.000 2.557 95 G HA2 0.612 4.573 3.960 0.001 0.000 0.292 95 G HA3 0.612 4.573 3.960 0.001 0.000 0.292 95 G C -0.622 174.369 174.900 0.153 0.000 1.237 95 G CA 0.356 45.625 45.100 0.281 0.000 0.978 95 G HN 0.192 nan 8.290 nan 0.000 0.498 96 S N -1.512 114.207 115.700 0.033 0.000 2.563 96 S HA 0.278 4.749 4.470 0.001 0.000 0.279 96 S C 0.199 174.600 174.600 -0.333 0.000 1.155 96 S CA -0.630 57.380 58.200 -0.316 0.000 0.928 96 S CB 0.535 63.240 63.200 -0.825 0.000 1.107 96 S HN 0.392 nan 8.310 nan 0.000 0.462 97 F N 3.097 122.846 119.950 -0.335 0.000 2.287 97 F HA -0.099 4.428 4.527 0.001 0.000 0.301 97 F C 2.077 177.494 175.800 -0.639 0.000 1.069 97 F CA 1.331 59.024 58.000 -0.510 0.000 1.372 97 F CB 0.052 38.607 39.000 -0.742 0.000 1.056 97 F HN 0.597 nan 8.300 nan 0.000 0.523 98 N N -0.713 117.776 118.700 -0.352 0.000 2.409 98 N HA -0.105 4.636 4.740 0.001 0.000 0.179 98 N C 1.629 177.132 175.510 -0.012 0.000 1.032 98 N CA 0.728 53.679 53.050 -0.166 0.000 0.898 98 N CB -0.453 37.950 38.487 -0.141 0.000 0.971 98 N HN 0.194 nan 8.380 nan 0.000 0.441 99 F N 1.782 121.723 119.950 -0.015 0.000 2.171 99 F HA 0.024 4.552 4.527 0.001 0.000 0.300 99 F C 2.270 178.060 175.800 -0.017 0.000 1.090 99 F CA 0.172 58.170 58.000 -0.003 0.000 1.293 99 F CB -0.979 38.033 39.000 0.019 0.000 1.013 99 F HN -0.060 nan 8.300 nan 0.000 0.486 100 L N -0.072 121.236 121.223 0.142 0.000 1.978 100 L HA -0.246 4.094 4.340 0.001 0.000 0.218 100 L C -0.141 176.793 176.870 0.106 0.000 1.075 100 L CA 2.057 56.948 54.840 0.085 0.000 0.767 100 L CB -2.117 39.976 42.059 0.056 0.000 0.890 100 L HN 0.087 nan 8.230 nan 0.000 0.434 101 P HA -0.161 nan 4.420 nan 0.000 0.216 101 P C 1.823 179.171 177.300 0.080 0.000 1.153 101 P CA 1.419 64.586 63.100 0.111 0.000 0.848 101 P CB -0.010 31.778 31.700 0.147 0.000 0.787 102 I N -1.362 119.270 120.570 0.103 0.000 2.315 102 I HA -0.227 3.943 4.170 0.001 0.000 0.251 102 I C 1.975 178.112 176.117 0.033 0.000 1.125 102 I CA 1.447 62.794 61.300 0.078 0.000 1.392 102 I CB -0.518 37.560 38.000 0.130 0.000 1.065 102 I HN -0.118 nan 8.210 nan 0.000 0.424 103 V N -1.015 118.920 119.914 0.036 0.000 2.426 103 V HA -0.146 3.975 4.120 0.001 0.000 0.242 103 V C 2.369 178.469 176.094 0.010 0.000 1.036 103 V CA 1.543 63.846 62.300 0.004 0.000 1.044 103 V CB -0.231 31.596 31.823 0.007 0.000 0.688 103 V HN 0.358 nan 8.190 nan 0.000 0.462 104 S N 0.472 116.186 115.700 0.024 0.000 2.461 104 S HA -0.304 4.166 4.470 0.001 0.000 0.246 104 S C 1.978 176.584 174.600 0.011 0.000 1.007 104 S CA 2.333 60.545 58.200 0.020 0.000 0.976 104 S CB -0.168 63.047 63.200 0.025 0.000 0.763 104 S HN 0.861 nan 8.310 nan 0.000 0.508 105 Q N -0.636 119.169 119.800 0.008 0.000 2.324 105 Q HA 0.199 4.540 4.340 0.001 0.000 0.207 105 Q C 1.986 177.981 176.000 -0.009 0.000 0.928 105 Q CA 0.593 56.397 55.803 0.001 0.000 0.890 105 Q CB -0.439 28.301 28.738 0.003 0.000 1.001 105 Q HN 0.575 nan 8.270 nan 0.000 0.517 106 I N 0.836 121.395 120.570 -0.019 0.000 3.226 106 I HA 0.246 4.416 4.170 0.001 0.000 0.277 106 I C -0.071 176.018 176.117 -0.047 0.000 1.243 106 I CA 0.075 61.353 61.300 -0.038 0.000 1.459 106 I CB 0.407 38.373 38.000 -0.056 0.000 1.093 106 I HN 0.247 nan 8.210 nan 0.000 0.453 107 A N 1.255 124.057 122.820 -0.030 0.000 2.343 107 A HA 0.670 4.990 4.320 0.001 0.000 0.308 107 A C -1.996 175.587 177.584 -0.003 0.000 1.092 107 A CA -1.113 50.909 52.037 -0.025 0.000 0.751 107 A CB 0.624 19.617 19.000 -0.012 0.000 1.203 107 A HN 0.125 nan 8.150 nan 0.000 0.452 108 P HA -0.057 nan 4.420 nan 0.000 0.229 108 P C 0.140 177.456 177.300 0.025 0.000 1.160 108 P CA 0.718 63.826 63.100 0.012 0.000 0.777 108 P CB 0.309 32.015 31.700 0.010 0.000 0.814 109 Q N 1.153 120.970 119.800 0.029 0.000 2.394 109 Q HA 0.244 4.585 4.340 0.001 0.000 0.248 109 Q C -2.267 173.766 176.000 0.054 0.000 0.992 109 Q CA -1.675 54.154 55.803 0.043 0.000 0.888 109 Q CB -1.004 27.762 28.738 0.047 0.000 1.257 109 Q HN 0.112 nan 8.270 nan 0.000 0.462 110 P HA -0.025 nan 4.420 nan 0.000 0.263 110 P C -0.823 176.528 177.300 0.084 0.000 1.195 110 P CA 0.243 63.397 63.100 0.091 0.000 0.762 110 P CB 0.433 32.224 31.700 0.151 0.000 0.799 111 I N 4.328 124.918 120.570 0.034 0.000 2.395 111 I HA 0.204 4.375 4.170 0.001 0.000 0.289 111 I C 0.353 176.429 176.117 -0.069 0.000 1.023 111 I CA -0.527 60.775 61.300 0.004 0.000 1.350 111 I CB 0.690 38.691 38.000 0.001 0.000 1.409 111 I HN 0.249 nan 8.210 nan 0.000 0.507 112 L N 7.802 128.974 121.223 -0.085 0.000 2.296 112 L HA 0.404 4.744 4.340 0.001 0.000 0.286 112 L C -0.384 176.371 176.870 -0.193 0.000 1.023 112 L CA -0.144 54.574 54.840 -0.204 0.000 0.812 112 L CB 1.366 43.321 42.059 -0.173 0.000 1.223 112 L HN 0.751 nan 8.230 nan 0.000 0.421 113 C N 5.516 124.673 119.300 -0.239 0.000 2.349 113 C HA 0.472 4.933 4.460 0.001 0.000 0.348 113 C C 0.336 175.148 174.990 -0.297 0.000 1.223 113 C CA -0.689 58.172 59.018 -0.261 0.000 1.746 113 C CB -0.893 26.700 27.740 -0.246 0.000 2.360 113 C HN 0.840 nan 8.230 nan 0.000 0.533 114 K N 4.773 124.982 120.400 -0.318 0.000 2.257 114 K HA 0.466 4.786 4.320 0.001 0.000 0.270 114 K C -0.422 175.870 176.600 -0.513 0.000 1.098 114 K CA 0.313 56.369 56.287 -0.385 0.000 0.943 114 K CB -0.075 32.217 32.500 -0.347 0.000 1.316 114 K HN 0.899 nan 8.250 nan 0.000 0.447 115 D N 2.065 122.140 120.400 -0.541 0.000 2.643 115 D HA 0.243 4.883 4.640 0.001 0.000 0.283 115 D C -1.081 174.832 176.300 -0.644 0.000 1.242 115 D CA -0.605 53.042 54.000 -0.588 0.000 0.863 115 D CB 0.784 41.399 40.800 -0.309 0.000 1.382 115 D HN 0.179 nan 8.370 nan 0.000 0.444 116 F N 1.569 121.474 119.950 -0.073 0.000 2.499 116 F HA 0.408 4.936 4.527 0.001 0.000 0.353 116 F C 0.798 176.610 175.800 0.020 0.000 1.196 116 F CA -0.467 57.520 58.000 -0.021 0.000 1.244 116 F CB -0.038 38.962 39.000 -0.000 0.000 1.577 116 F HN 0.034 nan 8.300 nan 0.000 0.614 117 I N 5.138 125.749 120.570 0.067 0.000 2.436 117 I HA 0.089 4.259 4.170 0.001 0.000 0.289 117 I C 1.151 177.333 176.117 0.108 0.000 1.083 117 I CA 0.271 61.623 61.300 0.086 0.000 1.372 117 I CB 0.616 38.624 38.000 0.013 0.000 1.408 117 I HN 0.644 nan 8.210 nan 0.000 0.516 118 I N 1.442 122.099 120.570 0.145 0.000 4.442 118 I HA 0.428 4.599 4.170 0.001 0.000 0.331 118 I C -0.197 176.003 176.117 0.138 0.000 1.364 118 I CA -0.067 61.312 61.300 0.133 0.000 1.207 118 I CB 0.749 38.836 38.000 0.145 0.000 1.298 118 I HN 0.346 nan 8.210 nan 0.000 0.463 119 D N 2.807 123.307 120.400 0.167 0.000 2.788 119 D HA 0.296 4.936 4.640 0.001 0.000 0.247 119 D C -2.064 174.362 176.300 0.210 0.000 1.236 119 D CA -1.533 52.586 54.000 0.198 0.000 0.898 119 D CB 3.048 44.008 40.800 0.266 0.000 1.401 119 D HN -0.167 nan 8.370 nan 0.000 0.549 120 P HA -0.220 nan 4.420 nan 0.000 0.218 120 P C 1.398 178.922 177.300 0.374 0.000 1.146 120 P CA 0.902 64.128 63.100 0.209 0.000 0.820 120 P CB 0.128 31.968 31.700 0.235 0.000 0.778 121 Y N 1.818 122.280 120.300 0.271 0.000 2.097 121 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 121 Y C 2.570 178.665 175.900 0.325 0.000 1.152 121 Y CA 1.808 60.089 58.100 0.302 0.000 1.136 121 Y CB -1.263 37.306 38.460 0.181 0.000 0.975 121 Y HN -0.055 nan 8.280 nan 0.000 0.498 122 Q N 0.118 119.984 119.800 0.111 0.000 2.077 122 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 122 Q C 2.361 178.407 176.000 0.076 0.000 0.989 122 Q CA 2.498 58.336 55.803 0.058 0.000 0.853 122 Q CB -0.379 28.499 28.738 0.232 0.000 0.907 122 Q HN 0.588 nan 8.270 nan 0.000 0.418 123 I N -0.546 120.058 120.570 0.056 0.000 2.179 123 I HA -0.296 3.875 4.170 0.001 0.000 0.242 123 I C 1.946 178.058 176.117 -0.007 0.000 1.088 123 I CA 1.324 62.608 61.300 -0.028 0.000 1.357 123 I CB -0.407 37.495 38.000 -0.163 0.000 1.051 123 I HN 0.192 nan 8.210 nan 0.000 0.409 124 Y N 0.315 120.663 120.300 0.081 0.000 2.224 124 Y HA -0.255 4.295 4.550 0.001 0.000 0.289 124 Y C 2.335 178.349 175.900 0.189 0.000 1.146 124 Y CA 1.361 59.564 58.100 0.171 0.000 1.182 124 Y CB -0.553 38.030 38.460 0.206 0.000 0.983 124 Y HN 0.113 nan 8.280 nan 0.000 0.524 125 L N -0.070 121.217 121.223 0.107 0.000 2.046 125 L HA -0.144 4.196 4.340 0.001 0.000 0.208 125 L C 2.301 179.286 176.870 0.191 0.000 1.077 125 L CA 2.098 56.829 54.840 -0.182 0.000 0.747 125 L CB -1.050 40.630 42.059 -0.631 0.000 0.896 125 L HN 0.124 nan 8.230 nan 0.000 0.432 126 A N -0.987 122.055 122.820 0.369 0.000 1.929 126 A HA -0.125 4.196 4.320 0.001 0.000 0.216 126 A C 2.396 180.158 177.584 0.296 0.000 1.176 126 A CA 0.985 53.322 52.037 0.500 0.000 0.628 126 A CB -0.552 18.639 19.000 0.318 0.000 0.816 126 A HN 0.355 nan 8.150 nan 0.000 0.444 127 R N -1.133 119.481 120.500 0.189 0.000 2.105 127 R HA -0.185 4.156 4.340 0.001 0.000 0.239 127 R C 1.845 178.224 176.300 0.131 0.000 1.135 127 R CA 1.921 58.099 56.100 0.129 0.000 0.967 127 R CB -1.028 29.343 30.300 0.119 0.000 0.861 127 R HN 0.694 nan 8.270 nan 0.000 0.442 128 Y N -0.284 120.017 120.300 0.001 0.000 2.224 128 Y HA -0.232 4.319 4.550 0.001 0.000 0.289 128 Y C 0.965 176.702 175.900 -0.271 0.000 1.146 128 Y CA 1.621 59.601 58.100 -0.201 0.000 1.182 128 Y CB -0.265 37.851 38.460 -0.573 0.000 0.983 128 Y HN 0.031 nan 8.280 nan 0.000 0.524 129 Y N 1.007 121.328 120.300 0.036 0.000 2.495 129 Y HA 0.113 4.663 4.550 0.001 0.000 0.293 129 Y C 0.668 176.557 175.900 -0.018 0.000 1.186 129 Y CA 0.092 58.193 58.100 0.002 0.000 1.266 129 Y CB -0.083 38.483 38.460 0.177 0.000 1.101 129 Y HN 0.164 nan 8.280 nan 0.000 0.517 130 Q N -1.734 118.101 119.800 0.058 0.000 2.464 130 Q HA -0.162 4.178 4.340 0.001 0.000 0.246 130 Q C 0.216 176.241 176.000 0.041 0.000 0.763 130 Q CA 0.758 56.580 55.803 0.032 0.000 1.233 130 Q CB -1.811 26.941 28.738 0.022 0.000 1.361 130 Q HN 0.459 nan 8.270 nan 0.000 0.699 131 A N 1.432 124.289 122.820 0.061 0.000 2.473 131 A HA 0.157 4.477 4.320 0.001 0.000 0.282 131 A C 1.039 178.600 177.584 -0.038 0.000 1.163 131 A CA 0.281 52.318 52.037 0.001 0.000 0.827 131 A CB 0.089 19.092 19.000 0.004 0.000 1.098 131 A HN 0.136 nan 8.150 nan 0.000 0.515 132 D N 1.444 121.809 120.400 -0.058 0.000 2.348 132 D HA 0.210 4.851 4.640 0.001 0.000 0.216 132 D C 0.764 176.957 176.300 -0.177 0.000 0.970 132 D CA 1.665 55.626 54.000 -0.066 0.000 0.889 132 D CB 0.226 41.016 40.800 -0.017 0.000 0.912 132 D HN 0.726 nan 8.370 nan 0.000 0.524 133 A N -0.434 122.208 122.820 -0.297 0.000 2.586 133 A HA 0.552 4.872 4.320 0.001 0.000 0.290 133 A C -1.023 176.293 177.584 -0.447 0.000 1.086 133 A CA -0.598 51.125 52.037 -0.522 0.000 0.665 133 A CB 1.211 19.492 19.000 -1.198 0.000 1.279 133 A HN 0.275 nan 8.150 nan 0.000 0.423 134 C N -0.478 118.553 119.300 -0.448 0.000 3.154 134 C HA 0.910 5.371 4.460 0.001 0.000 0.312 134 C C -1.111 173.694 174.990 -0.309 0.000 1.349 134 C CA -0.825 58.001 59.018 -0.320 0.000 1.518 134 C CB 0.708 28.320 27.740 -0.213 0.000 1.934 134 C HN 1.618 nan 8.230 nan 0.000 0.462 135 L N 1.857 122.936 121.223 -0.240 0.000 2.298 135 L HA 0.733 5.073 4.340 0.001 0.000 0.284 135 L C -0.935 175.861 176.870 -0.124 0.000 1.013 135 L CA -0.448 54.281 54.840 -0.185 0.000 0.824 135 L CB 0.853 42.783 42.059 -0.216 0.000 1.221 135 L HN 0.777 nan 8.230 nan 0.000 0.418 136 L N 6.188 127.379 121.223 -0.054 0.000 2.313 136 L HA 0.528 4.869 4.340 0.001 0.000 0.283 136 L C -0.541 176.383 176.870 0.090 0.000 1.013 136 L CA -0.515 54.335 54.840 0.017 0.000 0.816 136 L CB 1.736 43.796 42.059 0.003 0.000 1.236 136 L HN 0.657 nan 8.230 nan 0.000 0.419 137 M N 4.398 124.048 119.600 0.085 0.000 2.101 137 M HA 0.298 4.779 4.480 0.001 0.000 0.340 137 M C 0.777 177.137 176.300 0.101 0.000 1.057 137 M CA -0.402 54.948 55.300 0.084 0.000 0.984 137 M CB 1.801 34.447 32.600 0.076 0.000 1.560 137 M HN 0.563 nan 8.290 nan 0.000 0.435 138 L N 1.208 122.473 121.223 0.071 0.000 2.549 138 L HA -0.096 4.245 4.340 0.001 0.000 0.229 138 L C 2.073 178.963 176.870 0.033 0.000 1.158 138 L CA 0.776 55.636 54.840 0.034 0.000 0.842 138 L CB -0.528 41.509 42.059 -0.037 0.000 0.952 138 L HN 0.857 nan 8.230 nan 0.000 0.452 139 S N -2.049 113.678 115.700 0.045 0.000 2.548 139 S HA 0.054 4.525 4.470 0.001 0.000 0.215 139 S C 1.312 175.944 174.600 0.054 0.000 0.976 139 S CA -0.038 58.187 58.200 0.041 0.000 0.908 139 S CB 0.407 63.632 63.200 0.042 0.000 0.781 139 S HN 0.167 nan 8.310 nan 0.000 0.519 140 V N 0.731 120.689 119.914 0.073 0.000 3.604 140 V HA 0.467 4.588 4.120 0.001 0.000 0.277 140 V C 0.315 176.458 176.094 0.082 0.000 1.399 140 V CA 0.082 62.432 62.300 0.082 0.000 1.034 140 V CB -0.190 31.703 31.823 0.117 0.000 0.824 140 V HN 0.392 nan 8.190 nan 0.000 0.439 141 L N 0.243 121.517 121.223 0.085 0.000 2.194 141 L HA 0.733 5.073 4.340 0.001 0.000 0.248 141 L C -1.217 175.699 176.870 0.076 0.000 1.071 141 L CA -0.892 54.004 54.840 0.092 0.000 0.901 141 L CB 1.994 44.132 42.059 0.132 0.000 1.497 141 L HN 0.255 nan 8.230 nan 0.000 0.442 142 D N -3.222 117.228 120.400 0.083 0.000 2.523 142 D HA 0.239 4.880 4.640 0.001 0.000 0.236 142 D C -0.080 176.272 176.300 0.086 0.000 1.094 142 D CA -0.592 53.444 54.000 0.060 0.000 0.942 142 D CB 1.264 42.092 40.800 0.047 0.000 1.447 142 D HN 0.390 nan 8.370 nan 0.000 0.479 143 D N 0.394 120.827 120.400 0.054 0.000 2.204 143 D HA -0.237 4.404 4.640 0.001 0.000 0.189 143 D C 1.129 177.505 176.300 0.127 0.000 1.006 143 D CA 1.657 55.701 54.000 0.072 0.000 0.855 143 D CB -0.166 40.652 40.800 0.031 0.000 0.946 143 D HN 0.530 nan 8.370 nan 0.000 0.448 144 D N 0.650 121.102 120.400 0.087 0.000 2.106 144 D HA -0.159 4.481 4.640 0.001 0.000 0.191 144 D C 2.226 178.578 176.300 0.087 0.000 0.997 144 D CA 0.957 55.004 54.000 0.079 0.000 0.834 144 D CB -0.337 40.497 40.800 0.056 0.000 0.956 144 D HN 0.421 nan 8.370 nan 0.000 0.448 145 Q N -0.469 119.386 119.800 0.091 0.000 2.061 145 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 145 Q C 2.218 178.270 176.000 0.087 0.000 0.984 145 Q CA 1.345 57.197 55.803 0.083 0.000 0.846 145 Q CB -0.345 28.445 28.738 0.087 0.000 0.902 145 Q HN 0.422 nan 8.270 nan 0.000 0.421 146 Y N 1.442 121.746 120.300 0.008 0.000 2.128 146 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 146 Y C 2.233 178.120 175.900 -0.022 0.000 1.154 146 Y CA 1.741 59.837 58.100 -0.006 0.000 1.149 146 Y CB -0.027 38.432 38.460 -0.001 0.000 0.976 146 Y HN -0.056 nan 8.280 nan 0.000 0.505 147 R N 0.043 120.647 120.500 0.174 0.000 2.083 147 R HA -0.249 4.091 4.340 0.001 0.000 0.237 147 R C 2.435 178.698 176.300 -0.062 0.000 1.137 147 R CA 1.906 58.047 56.100 0.069 0.000 0.951 147 R CB -0.637 29.729 30.300 0.109 0.000 0.851 147 R HN 0.507 nan 8.270 nan 0.000 0.434 148 Q N 1.051 120.837 119.800 -0.024 0.000 1.956 148 Q HA -0.220 4.120 4.340 0.001 0.000 0.208 148 Q C 2.145 178.089 176.000 -0.094 0.000 0.998 148 Q CA 1.868 57.653 55.803 -0.029 0.000 0.855 148 Q CB -0.196 28.547 28.738 0.008 0.000 0.928 148 Q HN 0.334 nan 8.270 nan 0.000 0.418 149 L N 0.241 121.387 121.223 -0.129 0.000 2.079 149 L HA -0.212 4.129 4.340 0.001 0.000 0.210 149 L C 2.596 179.268 176.870 -0.329 0.000 1.081 149 L CA 1.041 55.769 54.840 -0.187 0.000 0.752 149 L CB -0.619 41.341 42.059 -0.165 0.000 0.896 149 L HN 0.368 nan 8.230 nan 0.000 0.433 150 A N 0.040 122.563 122.820 -0.495 0.000 1.877 150 A HA -0.198 4.122 4.320 0.001 0.000 0.216 150 A C 2.563 179.800 177.584 -0.579 0.000 1.186 150 A CA 1.846 53.470 52.037 -0.689 0.000 0.620 150 A CB -0.832 17.700 19.000 -0.781 0.000 0.822 150 A HN 0.394 nan 8.150 nan 0.000 0.443 151 A N -0.496 122.147 122.820 -0.295 0.000 1.883 151 A HA -0.049 4.271 4.320 0.001 0.000 0.217 151 A C 2.241 179.766 177.584 -0.100 0.000 1.186 151 A CA 1.959 53.920 52.037 -0.126 0.000 0.624 151 A CB -1.137 17.840 19.000 -0.039 0.000 0.822 151 A HN 0.459 nan 8.150 nan 0.000 0.444 152 V N -0.101 119.732 119.914 -0.134 0.000 2.282 152 V HA -0.315 3.806 4.120 0.001 0.000 0.249 152 V C 3.037 179.014 176.094 -0.195 0.000 1.057 152 V CA 2.218 64.424 62.300 -0.157 0.000 1.032 152 V CB -1.324 30.380 31.823 -0.198 0.000 0.645 152 V HN 0.638 nan 8.190 nan 0.000 0.447 153 A N -1.309 121.388 122.820 -0.205 0.000 1.969 153 A HA -0.212 4.108 4.320 0.001 0.000 0.218 153 A C 1.923 179.536 177.584 0.048 0.000 1.169 153 A CA 1.535 53.491 52.037 -0.135 0.000 0.635 153 A CB -0.857 18.039 19.000 -0.173 0.000 0.810 153 A HN 0.754 nan 8.150 nan 0.000 0.445 154 H N -0.825 118.225 119.070 -0.033 0.000 2.556 154 H HA 0.106 4.662 4.556 0.001 0.000 0.268 154 H C 1.555 176.895 175.328 0.021 0.000 0.996 154 H CA 0.265 56.329 56.048 0.026 0.000 1.157 154 H CB 0.331 30.113 29.762 0.035 0.000 1.355 154 H HN 0.503 nan 8.280 nan 0.000 0.597 155 S N 0.204 115.967 115.700 0.104 0.000 2.475 155 S HA 0.008 4.479 4.470 0.001 0.000 0.224 155 S C 1.223 175.863 174.600 0.066 0.000 1.042 155 S CA 0.195 58.439 58.200 0.073 0.000 0.935 155 S CB 0.368 63.597 63.200 0.047 0.000 0.801 155 S HN 0.131 nan 8.310 nan 0.000 0.509 156 L N 1.880 123.125 121.223 0.037 0.000 2.685 156 L HA 0.351 4.692 4.340 0.001 0.000 0.233 156 L C 0.125 177.031 176.870 0.061 0.000 1.173 156 L CA 0.252 55.119 54.840 0.044 0.000 0.961 156 L CB -0.824 41.234 42.059 -0.002 0.000 1.217 156 L HN -0.004 nan 8.230 nan 0.000 0.478 157 E N -0.314 119.938 120.200 0.087 0.000 2.389 157 E HA -0.234 4.117 4.350 0.001 0.000 0.243 157 E C -0.101 176.559 176.600 0.100 0.000 1.154 157 E CA 0.803 57.271 56.400 0.113 0.000 0.723 157 E CB -1.302 28.461 29.700 0.105 0.000 1.261 157 E HN 0.453 nan 8.360 nan 0.000 0.390 158 M N -0.134 119.516 119.600 0.084 0.000 2.383 158 M HA 0.445 4.925 4.480 0.001 0.000 0.325 158 M C 0.967 177.264 176.300 -0.005 0.000 1.092 158 M CA -0.315 54.983 55.300 -0.003 0.000 0.961 158 M CB 1.992 34.556 32.600 -0.060 0.000 1.672 158 M HN 0.147 nan 8.290 nan 0.000 0.438 159 G N 1.551 110.205 108.800 -0.245 0.000 2.606 159 G HA2 0.487 4.448 3.960 0.001 0.000 0.252 159 G HA3 0.487 4.448 3.960 0.001 0.000 0.252 159 G C -0.935 173.680 174.900 -0.475 0.000 1.206 159 G CA -0.394 44.378 45.100 -0.547 0.000 0.861 159 G HN 0.534 nan 8.290 nan 0.000 0.561 160 V N 2.000 121.741 119.914 -0.288 0.000 2.419 160 V HA 0.203 4.324 4.120 0.001 0.000 0.287 160 V C -0.455 175.661 176.094 0.037 0.000 1.017 160 V CA -0.686 61.548 62.300 -0.109 0.000 0.844 160 V CB 1.311 33.156 31.823 0.036 0.000 1.011 160 V HN 0.661 nan 8.190 nan 0.000 0.429 161 L N 5.658 126.851 121.223 -0.050 0.000 2.283 161 L HA 0.502 4.842 4.340 0.001 0.000 0.287 161 L C 0.523 177.444 176.870 0.085 0.000 1.073 161 L CA 0.877 55.777 54.840 0.100 0.000 0.822 161 L CB 0.974 43.078 42.059 0.075 0.000 1.186 161 L HN 0.688 nan 8.230 nan 0.000 0.436 162 T N 4.918 119.559 114.554 0.145 0.000 2.729 162 T HA 0.213 4.563 4.350 0.001 0.000 0.296 162 T C -0.112 174.633 174.700 0.075 0.000 0.928 162 T CA -0.270 61.920 62.100 0.151 0.000 1.045 162 T CB 0.410 69.386 68.868 0.181 0.000 0.902 162 T HN 0.614 nan 8.240 nan 0.000 0.500 163 E N 3.123 123.356 120.200 0.055 0.000 2.146 163 E HA 0.449 4.799 4.350 0.001 0.000 0.282 163 E C -0.429 176.182 176.600 0.019 0.000 0.989 163 E CA -0.800 55.616 56.400 0.027 0.000 0.799 163 E CB 0.687 30.396 29.700 0.014 0.000 1.088 163 E HN 0.524 nan 8.360 nan 0.000 0.397 164 V N 1.934 121.853 119.914 0.008 0.000 2.628 164 V HA 0.519 4.639 4.120 0.001 0.000 0.306 164 V C 0.344 176.439 176.094 0.002 0.000 1.045 164 V CA -0.031 62.268 62.300 -0.002 0.000 0.905 164 V CB 1.608 33.424 31.823 -0.013 0.000 0.997 164 V HN 0.707 nan 8.190 nan 0.000 0.436 165 S N 1.452 117.153 115.700 0.002 0.000 2.604 165 S HA 0.313 4.783 4.470 0.001 0.000 0.235 165 S C 0.338 174.936 174.600 -0.003 0.000 1.043 165 S CA 0.215 58.418 58.200 0.004 0.000 0.997 165 S CB -0.399 62.809 63.200 0.013 0.000 0.956 165 S HN 1.172 nan 8.310 nan 0.000 0.535 166 N N 0.522 119.218 118.700 -0.008 0.000 3.204 166 N HA 0.301 5.041 4.740 0.001 0.000 0.285 166 N C 0.229 175.730 175.510 -0.015 0.000 1.536 166 N CA -0.672 52.372 53.050 -0.011 0.000 0.832 166 N CB 0.434 38.916 38.487 -0.008 0.000 1.645 166 N HN -0.009 nan 8.380 nan 0.000 0.586 167 E N -0.375 119.816 120.200 -0.015 0.000 2.106 167 E HA -0.224 4.127 4.350 0.001 0.000 0.192 167 E C 1.114 177.704 176.600 -0.016 0.000 0.984 167 E CA 1.146 57.536 56.400 -0.016 0.000 0.806 167 E CB 0.056 29.747 29.700 -0.015 0.000 0.750 167 E HN 0.692 nan 8.360 nan 0.000 0.458 168 E N 0.355 120.546 120.200 -0.015 0.000 2.077 168 E HA -0.235 4.115 4.350 0.001 0.000 0.193 168 E C 1.886 178.472 176.600 -0.023 0.000 0.989 168 E CA 1.264 57.655 56.400 -0.016 0.000 0.800 168 E CB 0.062 29.755 29.700 -0.012 0.000 0.746 168 E HN 0.315 nan 8.360 nan 0.000 0.452 169 E N 0.293 120.479 120.200 -0.023 0.000 2.072 169 E HA -0.235 4.115 4.350 0.001 0.000 0.191 169 E C 2.183 178.758 176.600 -0.042 0.000 0.985 169 E CA 1.105 57.486 56.400 -0.032 0.000 0.801 169 E CB -0.062 29.625 29.700 -0.021 0.000 0.750 169 E HN 0.313 nan 8.360 nan 0.000 0.452 170 Q N 1.153 120.935 119.800 -0.030 0.000 2.030 170 Q HA -0.278 4.063 4.340 0.001 0.000 0.204 170 Q C 1.766 177.747 176.000 -0.033 0.000 0.986 170 Q CA 1.764 57.550 55.803 -0.028 0.000 0.843 170 Q CB -0.047 28.679 28.738 -0.020 0.000 0.904 170 Q HN 0.283 nan 8.270 nan 0.000 0.420 171 E N -0.124 120.059 120.200 -0.029 0.000 2.118 171 E HA -0.194 4.157 4.350 0.001 0.000 0.195 171 E C 2.242 178.818 176.600 -0.041 0.000 0.992 171 E CA 1.124 57.507 56.400 -0.027 0.000 0.804 171 E CB 0.036 29.724 29.700 -0.021 0.000 0.741 171 E HN 0.341 nan 8.360 nan 0.000 0.458 172 R N 0.192 120.659 120.500 -0.056 0.000 2.062 172 R HA -0.051 4.290 4.340 0.001 0.000 0.231 172 R C 2.411 178.633 176.300 -0.130 0.000 1.136 172 R CA 1.094 57.143 56.100 -0.086 0.000 0.948 172 R CB -0.339 29.905 30.300 -0.094 0.000 0.845 172 R HN 0.092 nan 8.270 nan 0.000 0.430 173 A N 1.087 123.826 122.820 -0.135 0.000 2.024 173 A HA -0.140 4.181 4.320 0.001 0.000 0.220 173 A C 2.083 179.614 177.584 -0.089 0.000 1.164 173 A CA 1.219 53.162 52.037 -0.157 0.000 0.643 173 A CB -0.476 18.466 19.000 -0.097 0.000 0.806 173 A HN 0.205 nan 8.150 nan 0.000 0.451 174 I N -0.790 119.746 120.570 -0.056 0.000 2.235 174 I HA -0.178 3.993 4.170 0.001 0.000 0.241 174 I C 2.972 179.074 176.117 -0.025 0.000 1.085 174 I CA 0.891 62.176 61.300 -0.026 0.000 1.378 174 I CB -0.408 37.583 38.000 -0.014 0.000 1.076 174 I HN 0.331 nan 8.210 nan 0.000 0.415 175 A N 0.978 123.776 122.820 -0.036 0.000 1.940 175 A HA -0.164 4.157 4.320 0.001 0.000 0.219 175 A C 2.175 179.744 177.584 -0.025 0.000 1.176 175 A CA 1.467 53.489 52.037 -0.026 0.000 0.631 175 A CB -0.888 18.094 19.000 -0.030 0.000 0.814 175 A HN 0.439 nan 8.150 nan 0.000 0.446 176 L N -0.927 120.259 121.223 -0.063 0.000 2.610 176 L HA 0.131 4.471 4.340 0.001 0.000 0.232 176 L C 1.632 178.518 176.870 0.027 0.000 1.149 176 L CA 0.402 55.213 54.840 -0.049 0.000 0.872 176 L CB -0.535 41.379 42.059 -0.241 0.000 0.992 176 L HN 0.576 nan 8.230 nan 0.000 0.447 177 G N 0.819 109.628 108.800 0.016 0.000 2.249 177 G HA2 -0.304 3.656 3.960 0.001 0.000 0.273 177 G HA3 -0.304 3.656 3.960 0.001 0.000 0.273 177 G C 0.457 175.403 174.900 0.077 0.000 1.036 177 G CA 0.168 45.293 45.100 0.041 0.000 0.824 177 G HN 0.540 nan 8.290 nan 0.000 0.504 178 A N -0.696 122.170 122.820 0.077 0.000 2.540 178 A HA 0.529 4.849 4.320 0.001 0.000 0.239 178 A C 1.377 179.039 177.584 0.131 0.000 1.061 178 A CA 1.254 53.385 52.037 0.156 0.000 0.758 178 A CB 0.290 19.357 19.000 0.112 0.000 0.991 178 A HN 0.534 nan 8.150 nan 0.000 0.502 179 K N 1.142 121.656 120.400 0.190 0.000 2.137 179 K HA 0.107 4.428 4.320 0.001 0.000 0.202 179 K C -0.345 176.367 176.600 0.186 0.000 1.052 179 K CA 0.926 57.294 56.287 0.135 0.000 0.961 179 K CB 0.175 32.682 32.500 0.012 0.000 0.741 179 K HN 0.481 nan 8.250 nan 0.000 0.452 180 V N 2.377 122.456 119.914 0.275 0.000 2.380 180 V HA 0.199 4.320 4.120 0.001 0.000 0.286 180 V C -0.676 175.499 176.094 0.135 0.000 1.015 180 V CA -0.832 61.575 62.300 0.179 0.000 0.834 180 V CB 1.676 33.621 31.823 0.203 0.000 1.009 180 V HN -0.164 nan 8.190 nan 0.000 0.428 181 V N 4.092 124.047 119.914 0.068 0.000 2.350 181 V HA 0.634 4.754 4.120 0.001 0.000 0.276 181 V C 0.907 177.011 176.094 0.017 0.000 1.028 181 V CA -0.191 62.136 62.300 0.045 0.000 0.860 181 V CB 1.649 33.485 31.823 0.022 0.000 0.990 181 V HN 0.903 nan 8.190 nan 0.000 0.453 182 G N 5.481 114.296 108.800 0.024 0.000 2.319 182 G HA2 0.631 4.592 3.960 0.001 0.000 0.308 182 G HA3 0.631 4.592 3.960 0.001 0.000 0.308 182 G C -0.548 174.352 174.900 0.000 0.000 1.117 182 G CA -0.484 44.619 45.100 0.005 0.000 0.903 182 G HN 0.658 nan 8.290 nan 0.000 0.436 183 I N 2.671 123.234 120.570 -0.012 0.000 2.304 183 I HA 0.111 4.281 4.170 0.001 0.000 0.291 183 I C -0.133 175.987 176.117 0.005 0.000 1.018 183 I CA -0.836 60.460 61.300 -0.007 0.000 1.260 183 I CB 1.309 39.298 38.000 -0.018 0.000 1.390 183 I HN 0.299 nan 8.210 nan 0.000 0.475 184 N N 5.981 124.688 118.700 0.012 0.000 2.408 184 N HA 0.129 4.869 4.740 0.001 0.000 0.257 184 N C 0.550 176.075 175.510 0.026 0.000 1.064 184 N CA -0.048 53.016 53.050 0.024 0.000 0.952 184 N CB 0.729 39.234 38.487 0.029 0.000 1.093 184 N HN 0.434 nan 8.380 nan 0.000 0.490 185 N N 1.960 120.682 118.700 0.036 0.000 2.512 185 N HA -0.066 4.674 4.740 0.001 0.000 0.183 185 N C 0.288 175.818 175.510 0.033 0.000 1.073 185 N CA 0.491 53.560 53.050 0.033 0.000 0.911 185 N CB 0.284 38.800 38.487 0.048 0.000 0.964 185 N HN 0.492 nan 8.380 nan 0.000 0.447 186 R N 1.308 121.833 120.500 0.041 0.000 2.407 186 R HA 0.085 4.425 4.340 0.001 0.000 0.303 186 R C -1.007 175.316 176.300 0.037 0.000 0.981 186 R CA -0.539 55.586 56.100 0.043 0.000 0.905 186 R CB 0.788 31.124 30.300 0.060 0.000 1.099 186 R HN -0.151 nan 8.270 nan 0.000 0.459 187 D N 5.294 125.711 120.400 0.028 0.000 2.393 187 D HA 0.034 4.675 4.640 0.001 0.000 0.232 187 D C 1.024 177.339 176.300 0.024 0.000 1.192 187 D CA -0.094 53.918 54.000 0.021 0.000 0.882 187 D CB 0.772 41.580 40.800 0.012 0.000 1.038 187 D HN 0.572 nan 8.370 nan 0.000 0.499 188 L N 2.884 124.126 121.223 0.033 0.000 2.633 188 L HA -0.081 4.260 4.340 0.001 0.000 0.235 188 L C 2.141 179.012 176.870 0.001 0.000 1.163 188 L CA -0.041 54.819 54.840 0.034 0.000 0.859 188 L CB -0.330 41.766 42.059 0.062 0.000 0.973 188 L HN 0.493 nan 8.230 nan 0.000 0.451 189 C N 1.013 120.312 119.300 -0.001 0.000 2.793 189 C HA -0.054 4.407 4.460 0.001 0.000 0.285 189 C C 2.321 177.302 174.990 -0.016 0.000 1.325 189 C CA 0.964 59.974 59.018 -0.013 0.000 1.694 189 C CB -0.261 27.474 27.740 -0.007 0.000 2.151 189 C HN 0.713 nan 8.230 nan 0.000 0.532 190 D N 0.420 120.816 120.400 -0.007 0.000 2.349 190 D HA 0.055 4.696 4.640 0.001 0.000 0.214 190 D C 0.994 177.292 176.300 -0.003 0.000 1.063 190 D CA 0.242 54.238 54.000 -0.007 0.000 0.847 190 D CB -0.682 40.116 40.800 -0.004 0.000 0.933 190 D HN 0.670 nan 8.370 nan 0.000 0.513 191 L N 0.550 121.775 121.223 0.003 0.000 4.040 191 L HA -0.221 4.119 4.340 0.001 0.000 0.410 191 L C 0.200 177.079 176.870 0.016 0.000 1.187 191 L CA 0.451 55.298 54.840 0.013 0.000 0.956 191 L CB -2.594 39.468 42.059 0.005 0.000 2.022 191 L HN 0.224 nan 8.230 nan 0.000 0.897 192 S N -0.506 115.202 115.700 0.013 0.000 2.632 192 S HA 0.812 5.282 4.470 0.001 0.000 0.271 192 S C -0.097 174.514 174.600 0.018 0.000 1.260 192 S CA -0.836 57.372 58.200 0.013 0.000 1.010 192 S CB 2.490 65.695 63.200 0.008 0.000 0.965 192 S HN 0.255 nan 8.310 nan 0.000 0.534 193 I N 1.098 121.679 120.570 0.018 0.000 2.474 193 I HA 0.465 4.636 4.170 0.001 0.000 0.294 193 I C -1.051 175.075 176.117 0.015 0.000 1.005 193 I CA -0.428 60.885 61.300 0.022 0.000 1.113 193 I CB 2.018 40.035 38.000 0.028 0.000 1.289 193 I HN 0.644 nan 8.210 nan 0.000 0.436 194 D N 5.828 126.236 120.400 0.013 0.000 2.323 194 D HA 0.272 4.913 4.640 0.001 0.000 0.242 194 D C 0.315 176.616 176.300 0.002 0.000 1.347 194 D CA -0.357 53.645 54.000 0.004 0.000 0.988 194 D CB 1.255 42.052 40.800 -0.005 0.000 1.314 194 D HN 0.382 nan 8.370 nan 0.000 0.564 195 L N 2.196 123.423 121.223 0.007 0.000 2.549 195 L HA -0.019 4.322 4.340 0.001 0.000 0.229 195 L C 1.588 178.441 176.870 -0.029 0.000 1.158 195 L CA 0.323 55.170 54.840 0.012 0.000 0.842 195 L CB -0.203 41.876 42.059 0.034 0.000 0.952 195 L HN 0.279 nan 8.230 nan 0.000 0.452 196 N N 0.424 119.094 118.700 -0.050 0.000 2.396 196 N HA -0.093 4.647 4.740 0.001 0.000 0.180 196 N C 1.816 177.257 175.510 -0.115 0.000 1.028 196 N CA 0.653 53.642 53.050 -0.101 0.000 0.893 196 N CB -0.069 38.369 38.487 -0.080 0.000 0.967 196 N HN 0.332 nan 8.380 nan 0.000 0.440 197 R N 0.142 120.602 120.500 -0.068 0.000 2.105 197 R HA -0.054 4.286 4.340 0.001 0.000 0.239 197 R C 1.726 177.981 176.300 -0.075 0.000 1.135 197 R CA 1.411 57.476 56.100 -0.058 0.000 0.967 197 R CB -0.223 30.061 30.300 -0.027 0.000 0.861 197 R HN 0.179 nan 8.270 nan 0.000 0.442 198 T N 0.208 114.718 114.554 -0.074 0.000 2.737 198 T HA -0.097 4.254 4.350 0.001 0.000 0.265 198 T C 1.736 176.329 174.700 -0.179 0.000 1.038 198 T CA 1.130 63.186 62.100 -0.073 0.000 1.144 198 T CB -0.069 68.793 68.868 -0.011 0.000 0.866 198 T HN 0.308 nan 8.240 nan 0.000 0.434 199 R N 0.864 121.149 120.500 -0.357 0.000 2.091 199 R HA -0.072 4.268 4.340 0.001 0.000 0.238 199 R C 2.556 178.600 176.300 -0.426 0.000 1.136 199 R CA 1.150 56.782 56.100 -0.781 0.000 0.959 199 R CB -0.177 29.639 30.300 -0.807 0.000 0.856 199 R HN 0.387 nan 8.270 nan 0.000 0.437 200 E N 0.835 120.893 120.200 -0.237 0.000 2.028 200 E HA -0.118 4.232 4.350 0.001 0.000 0.191 200 E C 2.027 178.580 176.600 -0.079 0.000 0.988 200 E CA 1.129 57.450 56.400 -0.131 0.000 0.799 200 E CB -0.053 29.592 29.700 -0.092 0.000 0.755 200 E HN 0.355 nan 8.360 nan 0.000 0.447 201 L N -0.054 121.129 121.223 -0.067 0.000 2.591 201 L HA 0.167 4.508 4.340 0.001 0.000 0.228 201 L C 2.118 178.979 176.870 -0.016 0.000 1.133 201 L CA 0.274 55.093 54.840 -0.035 0.000 0.880 201 L CB -0.171 41.870 42.059 -0.030 0.000 1.033 201 L HN -0.006 nan 8.230 nan 0.000 0.450 202 A N 0.567 123.383 122.820 -0.007 0.000 1.943 202 A HA 0.118 4.439 4.320 0.001 0.000 0.213 202 A C -0.106 177.514 177.584 0.060 0.000 1.181 202 A CA 0.440 52.495 52.037 0.031 0.000 0.653 202 A CB -1.194 17.843 19.000 0.062 0.000 0.833 202 A HN 0.196 nan 8.150 nan 0.000 0.451 203 P HA -0.224 nan 4.420 nan 0.000 0.216 203 P C 1.510 178.840 177.300 0.049 0.000 1.154 203 P CA 1.674 64.827 63.100 0.089 0.000 0.865 203 P CB 0.023 31.780 31.700 0.095 0.000 0.789 204 K N -0.190 120.229 120.400 0.032 0.000 2.155 204 K HA -0.037 4.284 4.320 0.001 0.000 0.203 204 K C 1.846 178.459 176.600 0.023 0.000 1.052 204 K CA 0.599 56.898 56.287 0.021 0.000 0.948 204 K CB -0.523 31.984 32.500 0.011 0.000 0.728 204 K HN 0.096 nan 8.250 nan 0.000 0.448 205 L N 1.313 122.550 121.223 0.024 0.000 2.563 205 L HA -0.147 4.193 4.340 0.001 0.000 0.230 205 L C 1.002 177.897 176.870 0.041 0.000 1.162 205 L CA 0.680 55.535 54.840 0.025 0.000 0.812 205 L CB -1.426 40.645 42.059 0.019 0.000 0.935 205 L HN 0.444 nan 8.230 nan 0.000 0.451 206 G N -0.186 108.643 108.800 0.049 0.000 3.085 206 G HA2 -0.327 3.634 3.960 0.001 0.000 0.455 206 G HA3 -0.327 3.634 3.960 0.001 0.000 0.455 206 G C 0.086 175.070 174.900 0.141 0.000 1.592 206 G CA 0.275 45.423 45.100 0.080 0.000 1.083 206 G HN 0.747 nan 8.290 nan 0.000 0.574 207 H N -0.029 119.035 119.070 -0.009 0.000 2.465 207 H HA 0.352 4.908 4.556 0.001 0.000 0.367 207 H C 1.571 176.892 175.328 -0.012 0.000 1.737 207 H CA 0.444 56.484 56.048 -0.014 0.000 1.447 207 H CB 0.299 30.052 29.762 -0.016 0.000 1.620 207 H HN 1.669 nan 8.280 nan 0.000 0.587 208 N N -2.950 115.543 118.700 -0.346 0.000 2.713 208 N HA -0.218 4.522 4.740 0.001 0.000 0.251 208 N C -1.490 173.942 175.510 -0.131 0.000 1.117 208 N CA 1.257 54.099 53.050 -0.347 0.000 0.770 208 N CB -2.054 36.132 38.487 -0.502 0.000 1.137 208 N HN 0.362 nan 8.380 nan 0.000 0.566 209 V N -0.111 119.770 119.914 -0.055 0.000 2.462 209 V HA 0.408 4.529 4.120 0.001 0.000 0.288 209 V C 0.048 176.136 176.094 -0.010 0.000 1.020 209 V CA -0.537 61.758 62.300 -0.008 0.000 0.857 209 V CB 1.716 33.547 31.823 0.014 0.000 1.013 209 V HN 0.247 nan 8.190 nan 0.000 0.431 210 T N 4.641 119.188 114.554 -0.013 0.000 2.749 210 T HA 0.399 4.750 4.350 0.001 0.000 0.295 210 T C 0.057 174.726 174.700 -0.052 0.000 0.936 210 T CA -0.132 61.940 62.100 -0.046 0.000 1.060 210 T CB 1.167 69.993 68.868 -0.070 0.000 0.904 210 T HN 0.339 nan 8.240 nan 0.000 0.500 211 V N 5.807 125.676 119.914 -0.075 0.000 2.406 211 V HA 0.355 4.475 4.120 0.001 0.000 0.272 211 V C 0.026 176.028 176.094 -0.153 0.000 1.043 211 V CA -0.749 61.501 62.300 -0.084 0.000 0.915 211 V CB 0.865 32.649 31.823 -0.065 0.000 0.988 211 V HN 0.706 nan 8.190 nan 0.000 0.466 212 I N 3.902 124.394 120.570 -0.131 0.000 2.362 212 I HA 0.319 4.490 4.170 0.001 0.000 0.289 212 I C 0.320 176.349 176.117 -0.146 0.000 0.994 212 I CA 0.057 61.252 61.300 -0.175 0.000 1.158 212 I CB 1.765 39.705 38.000 -0.101 0.000 1.315 212 I HN 0.594 nan 8.210 nan 0.000 0.451 213 S N 6.730 122.289 115.700 -0.235 0.000 2.452 213 S HA 0.401 4.872 4.470 0.001 0.000 0.284 213 S C -0.270 174.362 174.600 0.053 0.000 1.171 213 S CA -0.486 57.660 58.200 -0.089 0.000 1.064 213 S CB 0.292 63.428 63.200 -0.107 0.000 0.967 213 S HN 0.553 nan 8.310 nan 0.000 0.484 214 E N 3.088 123.325 120.200 0.063 0.000 2.212 214 E HA 0.672 5.023 4.350 0.001 0.000 0.268 214 E C -0.738 175.916 176.600 0.091 0.000 0.902 214 E CA -1.038 55.411 56.400 0.083 0.000 0.779 214 E CB 1.689 31.414 29.700 0.041 0.000 1.172 214 E HN 0.633 nan 8.360 nan 0.000 0.409 215 S N 0.759 116.519 115.700 0.101 0.000 3.161 215 S HA 0.042 4.512 4.470 0.001 0.000 0.856 215 S C 0.829 175.482 174.600 0.088 0.000 1.047 215 S CA 0.267 58.520 58.200 0.089 0.000 1.225 215 S CB -0.808 62.437 63.200 0.075 0.000 0.864 215 S HN 1.435 nan 8.310 nan 0.000 0.251 216 G N 0.423 109.268 108.800 0.076 0.000 2.205 216 G HA2 -0.289 3.671 3.960 0.001 0.000 0.261 216 G HA3 -0.289 3.671 3.960 0.001 0.000 0.261 216 G C 0.027 174.959 174.900 0.053 0.000 0.980 216 G CA 0.253 45.389 45.100 0.061 0.000 0.632 216 G HN 1.145 nan 8.290 nan 0.000 0.533 217 I N 1.955 122.561 120.570 0.060 0.000 2.576 217 I HA 0.220 4.391 4.170 0.001 0.000 0.288 217 I C 1.174 177.297 176.117 0.010 0.000 1.126 217 I CA 0.294 61.602 61.300 0.014 0.000 1.362 217 I CB 0.781 38.770 38.000 -0.018 0.000 1.419 217 I HN 0.203 nan 8.210 nan 0.000 0.533 218 N N 2.138 120.842 118.700 0.006 0.000 2.482 218 N HA 0.040 4.781 4.740 0.001 0.000 0.179 218 N C 0.412 175.929 175.510 0.012 0.000 1.039 218 N CA 0.416 53.480 53.050 0.024 0.000 0.884 218 N CB 0.398 38.906 38.487 0.034 0.000 1.113 218 N HN 0.706 nan 8.380 nan 0.000 0.440 219 T N -3.402 111.146 114.554 -0.010 0.000 2.927 219 T HA 0.202 4.552 4.350 0.001 0.000 0.286 219 T C 0.434 175.121 174.700 -0.020 0.000 1.040 219 T CA -0.727 61.373 62.100 0.001 0.000 1.010 219 T CB 1.162 70.038 68.868 0.013 0.000 1.177 219 T HN 0.072 nan 8.240 nan 0.000 0.546 220 Y N 1.091 121.344 120.300 -0.078 0.000 2.263 220 Y HA 0.227 4.777 4.550 0.001 0.000 0.292 220 Y C 2.646 178.511 175.900 -0.059 0.000 1.130 220 Y CA 1.611 59.660 58.100 -0.085 0.000 1.179 220 Y CB -0.980 37.436 38.460 -0.073 0.000 0.998 220 Y HN 0.817 nan 8.280 nan 0.000 0.532 221 A N 0.421 123.156 122.820 -0.141 0.000 1.917 221 A HA -0.287 4.033 4.320 0.001 0.000 0.219 221 A C 2.097 179.567 177.584 -0.189 0.000 1.182 221 A CA 2.173 54.112 52.037 -0.164 0.000 0.633 221 A CB -0.744 18.239 19.000 -0.029 0.000 0.819 221 A HN 0.677 nan 8.150 nan 0.000 0.448 222 Q N -0.709 119.001 119.800 -0.149 0.000 2.119 222 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 222 Q C 2.144 178.012 176.000 -0.219 0.000 0.972 222 Q CA 1.400 57.133 55.803 -0.117 0.000 0.847 222 Q CB -0.334 28.356 28.738 -0.079 0.000 0.903 222 Q HN 0.503 nan 8.270 nan 0.000 0.433 223 V N 1.026 120.691 119.914 -0.415 0.000 2.261 223 V HA -0.299 3.821 4.120 0.001 0.000 0.246 223 V C 2.381 178.257 176.094 -0.364 0.000 1.047 223 V CA 2.137 64.034 62.300 -0.672 0.000 1.015 223 V CB -0.582 30.927 31.823 -0.523 0.000 0.642 223 V HN 0.334 nan 8.190 nan 0.000 0.446 224 R N 0.469 120.673 120.500 -0.493 0.000 2.083 224 R HA -0.246 4.094 4.340 0.001 0.000 0.237 224 R C 2.415 178.702 176.300 -0.022 0.000 1.137 224 R CA 2.304 58.215 56.100 -0.315 0.000 0.951 224 R CB -0.331 29.675 30.300 -0.490 0.000 0.851 224 R HN 0.829 nan 8.270 nan 0.000 0.434 225 E N 0.324 120.538 120.200 0.023 0.000 2.072 225 E HA -0.199 4.152 4.350 0.001 0.000 0.191 225 E C 2.040 178.828 176.600 0.314 0.000 0.985 225 E CA 1.103 57.615 56.400 0.187 0.000 0.801 225 E CB -0.464 29.308 29.700 0.121 0.000 0.750 225 E HN 0.398 nan 8.360 nan 0.000 0.452 226 L N 2.245 123.655 121.223 0.312 0.000 2.465 226 L HA -0.041 4.299 4.340 0.001 0.000 0.224 226 L C 2.514 179.661 176.870 0.461 0.000 1.145 226 L CA 0.922 56.060 54.840 0.496 0.000 0.834 226 L CB -0.347 42.045 42.059 0.555 0.000 0.944 226 L HN 0.269 nan 8.230 nan 0.000 0.451 227 S N -2.216 113.680 115.700 0.326 0.000 2.555 227 S HA -0.121 4.350 4.470 0.001 0.000 0.230 227 S C 1.656 176.153 174.600 -0.172 0.000 0.978 227 S CA 0.340 58.602 58.200 0.103 0.000 0.934 227 S CB -0.410 62.806 63.200 0.026 0.000 0.766 227 S HN 0.477 nan 8.310 nan 0.000 0.533 228 H N -0.533 118.466 119.070 -0.118 0.000 2.544 228 H HA 0.239 4.796 4.556 0.001 0.000 0.269 228 H C 0.588 175.574 175.328 -0.570 0.000 0.970 228 H CA 0.870 56.685 56.048 -0.388 0.000 1.219 228 H CB 0.061 29.480 29.762 -0.571 0.000 1.421 228 H HN 0.595 nan 8.280 nan 0.000 0.555 229 F N -0.370 119.620 119.950 0.066 0.000 2.637 229 F HA 0.374 4.902 4.527 0.001 0.000 0.284 229 F C 1.298 177.054 175.800 -0.074 0.000 1.105 229 F CA -0.001 58.004 58.000 0.008 0.000 1.356 229 F CB 0.680 39.695 39.000 0.024 0.000 1.096 229 F HN -0.055 nan 8.300 nan 0.000 0.616 230 A N 0.084 122.905 122.820 0.002 0.000 2.354 230 A HA 0.460 4.781 4.320 0.001 0.000 0.321 230 A C 0.063 177.477 177.584 -0.283 0.000 1.125 230 A CA -0.516 51.407 52.037 -0.190 0.000 0.799 230 A CB 0.627 19.398 19.000 -0.382 0.000 1.293 230 A HN 0.202 nan 8.150 nan 0.000 0.452 231 N N -0.351 118.188 118.700 -0.269 0.000 2.416 231 N HA 0.310 5.050 4.740 0.001 0.000 0.177 231 N C 0.635 175.929 175.510 -0.359 0.000 1.036 231 N CA 1.267 54.166 53.050 -0.251 0.000 0.901 231 N CB 0.314 38.693 38.487 -0.180 0.000 0.976 231 N HN 0.870 nan 8.380 nan 0.000 0.444 232 G N -1.400 107.093 108.800 -0.511 0.000 2.600 232 G HA2 0.582 4.543 3.960 0.001 0.000 0.293 232 G HA3 0.582 4.543 3.960 0.001 0.000 0.293 232 G C -1.837 172.570 174.900 -0.822 0.000 1.408 232 G CA -0.715 44.036 45.100 -0.583 0.000 0.782 232 G HN -0.030 nan 8.290 nan 0.000 0.482 233 F N -0.843 118.995 119.950 -0.187 0.000 2.576 233 F HA 0.677 5.204 4.527 0.001 0.000 0.313 233 F C -0.253 175.569 175.800 0.038 0.000 1.078 233 F CA -0.767 57.216 58.000 -0.028 0.000 0.921 233 F CB 2.699 41.741 39.000 0.071 0.000 1.232 233 F HN 0.369 nan 8.300 nan 0.000 0.459 234 L N 4.299 125.661 121.223 0.232 0.000 2.316 234 L HA 0.651 4.992 4.340 0.001 0.000 0.280 234 L C -1.425 175.536 176.870 0.153 0.000 1.006 234 L CA -0.236 54.690 54.840 0.143 0.000 0.836 234 L CB 0.618 42.721 42.059 0.073 0.000 1.221 234 L HN 0.541 nan 8.230 nan 0.000 0.418 235 I N 4.558 125.204 120.570 0.127 0.000 2.406 235 I HA 0.445 4.616 4.170 0.001 0.000 0.290 235 I C 0.642 176.798 176.117 0.064 0.000 0.999 235 I CA -0.280 61.076 61.300 0.093 0.000 1.124 235 I CB 1.896 39.941 38.000 0.075 0.000 1.289 235 I HN 0.694 nan 8.210 nan 0.000 0.441 236 G N 2.519 111.372 108.800 0.088 0.000 2.534 236 G HA2 -0.017 3.944 3.960 0.001 0.000 0.220 236 G HA3 -0.017 3.944 3.960 0.001 0.000 0.220 236 G C 1.140 176.121 174.900 0.135 0.000 1.699 236 G CA 0.280 45.450 45.100 0.116 0.000 0.769 236 G HN 0.495 nan 8.290 nan 0.000 0.632 237 S N 1.589 117.358 115.700 0.115 0.000 2.374 237 S HA -0.125 4.345 4.470 0.001 0.000 0.227 237 S C 2.666 177.338 174.600 0.119 0.000 1.037 237 S CA 1.515 59.778 58.200 0.105 0.000 1.024 237 S CB -0.504 62.745 63.200 0.081 0.000 0.861 237 S HN 0.643 nan 8.310 nan 0.000 0.456 238 A N 0.757 123.646 122.820 0.116 0.000 2.084 238 A HA -0.056 4.264 4.320 0.001 0.000 0.221 238 A C 1.988 179.693 177.584 0.203 0.000 1.161 238 A CA 1.209 53.330 52.037 0.139 0.000 0.653 238 A CB -0.493 18.553 19.000 0.077 0.000 0.802 238 A HN 0.491 nan 8.150 nan 0.000 0.457 239 L N -2.195 119.138 121.223 0.183 0.000 2.347 239 L HA 0.053 4.393 4.340 0.001 0.000 0.196 239 L C 2.462 179.473 176.870 0.235 0.000 1.072 239 L CA 0.243 55.211 54.840 0.214 0.000 0.817 239 L CB -0.480 41.715 42.059 0.225 0.000 1.029 239 L HN 0.217 nan 8.230 nan 0.000 0.478 240 M N 0.360 120.080 119.600 0.201 0.000 2.346 240 M HA -0.112 4.368 4.480 0.001 0.000 0.263 240 M C 2.074 178.435 176.300 0.101 0.000 1.064 240 M CA 1.231 56.625 55.300 0.158 0.000 1.083 240 M CB -1.055 31.645 32.600 0.168 0.000 1.399 240 M HN 0.264 nan 8.290 nan 0.000 0.435 241 A N -1.010 121.851 122.820 0.068 0.000 2.238 241 A HA 0.027 4.348 4.320 0.001 0.000 0.208 241 A C -0.117 177.302 177.584 -0.275 0.000 1.177 241 A CA 0.313 52.291 52.037 -0.098 0.000 0.804 241 A CB -0.662 18.241 19.000 -0.161 0.000 0.823 241 A HN 0.485 nan 8.150 nan 0.000 0.482 242 H N -1.865 117.228 119.070 0.038 0.000 2.538 242 H HA 0.267 4.824 4.556 0.001 0.000 0.353 242 H C 0.577 175.918 175.328 0.023 0.000 1.109 242 H CA -0.658 55.407 56.048 0.028 0.000 1.192 242 H CB 1.547 31.325 29.762 0.026 0.000 1.555 242 H HN 0.131 nan 8.280 nan 0.000 0.518 243 D N 0.956 121.432 120.400 0.127 0.000 2.075 243 D HA -0.168 4.472 4.640 0.001 0.000 0.196 243 D C 0.274 176.618 176.300 0.073 0.000 0.985 243 D CA 1.074 55.117 54.000 0.073 0.000 0.834 243 D CB 0.168 40.999 40.800 0.052 0.000 0.987 243 D HN 0.561 nan 8.370 nan 0.000 0.452 244 D N 0.931 121.383 120.400 0.086 0.000 2.398 244 D HA -0.061 4.579 4.640 0.001 0.000 0.250 244 D C 1.300 177.650 176.300 0.083 0.000 1.287 244 D CA -0.182 53.861 54.000 0.072 0.000 0.992 244 D CB 0.368 41.202 40.800 0.057 0.000 1.071 244 D HN 0.050 nan 8.370 nan 0.000 0.514 245 L N 4.233 125.499 121.223 0.072 0.000 2.141 245 L HA -0.091 4.249 4.340 0.001 0.000 0.209 245 L C 1.864 178.803 176.870 0.115 0.000 1.094 245 L CA 1.756 56.637 54.840 0.068 0.000 0.763 245 L CB -0.504 41.547 42.059 -0.012 0.000 0.908 245 L HN 0.593 nan 8.230 nan 0.000 0.437 246 H N -1.597 117.502 119.070 0.048 0.000 2.363 246 H HA -0.032 4.525 4.556 0.001 0.000 0.301 246 H C 2.136 177.463 175.328 -0.002 0.000 1.074 246 H CA 0.791 56.886 56.048 0.077 0.000 1.354 246 H CB 0.315 30.142 29.762 0.108 0.000 1.397 246 H HN 0.463 nan 8.280 nan 0.000 0.516 247 A N 0.635 123.517 122.820 0.102 0.000 1.972 247 A HA -0.097 4.224 4.320 0.001 0.000 0.219 247 A C 2.432 179.963 177.584 -0.089 0.000 1.169 247 A CA 1.253 53.276 52.037 -0.023 0.000 0.635 247 A CB -0.747 18.236 19.000 -0.028 0.000 0.810 247 A HN 0.548 nan 8.150 nan 0.000 0.446 248 A N -0.689 122.080 122.820 -0.085 0.000 1.930 248 A HA 0.051 4.371 4.320 0.001 0.000 0.217 248 A C 2.157 179.649 177.584 -0.154 0.000 1.175 248 A CA 1.602 53.529 52.037 -0.184 0.000 0.627 248 A CB -0.727 18.199 19.000 -0.123 0.000 0.815 248 A HN 0.349 nan 8.150 nan 0.000 0.443 249 V N -0.247 119.600 119.914 -0.112 0.000 2.515 249 V HA -0.205 3.915 4.120 0.001 0.000 0.250 249 V C 2.617 178.504 176.094 -0.345 0.000 1.058 249 V CA 2.083 64.236 62.300 -0.246 0.000 1.064 249 V CB -0.746 30.904 31.823 -0.289 0.000 0.675 249 V HN 0.515 nan 8.190 nan 0.000 0.461 250 R N -0.440 119.908 120.500 -0.252 0.000 2.075 250 R HA -0.052 4.289 4.340 0.001 0.000 0.232 250 R C 2.568 178.722 176.300 -0.244 0.000 1.126 250 R CA 1.308 57.255 56.100 -0.255 0.000 0.963 250 R CB -0.268 29.923 30.300 -0.182 0.000 0.858 250 R HN 0.435 nan 8.270 nan 0.000 0.435 251 R N -0.186 120.192 120.500 -0.204 0.000 2.062 251 R HA -0.067 4.273 4.340 0.001 0.000 0.231 251 R C 2.234 178.445 176.300 -0.150 0.000 1.136 251 R CA 1.548 57.541 56.100 -0.178 0.000 0.948 251 R CB -0.359 29.844 30.300 -0.163 0.000 0.845 251 R HN 0.084 nan 8.270 nan 0.000 0.430 252 V N 0.803 120.632 119.914 -0.142 0.000 2.407 252 V HA -0.144 3.976 4.120 0.001 0.000 0.245 252 V C 1.942 178.000 176.094 -0.059 0.000 1.041 252 V CA 1.283 63.538 62.300 -0.076 0.000 1.040 252 V CB -0.197 31.569 31.823 -0.096 0.000 0.671 252 V HN 0.153 nan 8.190 nan 0.000 0.455 253 L N -0.922 120.157 121.223 -0.240 0.000 2.253 253 L HA 0.185 4.525 4.340 0.001 0.000 0.205 253 L C 1.867 178.616 176.870 -0.201 0.000 1.078 253 L CA 1.545 56.163 54.840 -0.371 0.000 0.805 253 L CB -0.431 41.142 42.059 -0.809 0.000 0.963 253 L HN 0.201 nan 8.230 nan 0.000 0.459 254 L N -1.326 119.698 121.223 -0.331 0.000 2.616 254 L HA 0.358 4.698 4.340 0.001 0.000 0.229 254 L C 1.257 177.675 176.870 -0.755 0.000 1.110 254 L CA 0.460 55.066 54.840 -0.390 0.000 0.884 254 L CB -0.527 41.356 42.059 -0.292 0.000 1.115 254 L HN 0.399 nan 8.230 nan 0.000 0.481 255 G N 1.459 109.690 108.800 -0.948 0.000 2.283 255 G HA2 -0.302 3.659 3.960 0.001 0.000 0.280 255 G HA3 -0.302 3.659 3.960 0.001 0.000 0.280 255 G C 0.256 174.855 174.900 -0.501 0.000 1.029 255 G CA 0.705 45.175 45.100 -1.049 0.000 0.840 255 G HN 0.491 nan 8.290 nan 0.000 0.505 256 E N -0.790 119.199 120.200 -0.352 0.000 4.034 256 E HA 0.374 4.725 4.350 0.001 0.000 0.297 256 E C 1.351 177.853 176.600 -0.164 0.000 1.372 256 E CA -0.484 55.780 56.400 -0.226 0.000 1.555 256 E CB 0.107 29.688 29.700 -0.199 0.000 1.488 256 E HN 0.134 nan 8.360 nan 0.000 0.782 257 N N 0.640 119.263 118.700 -0.128 0.000 2.661 257 N HA -0.227 4.514 4.740 0.001 0.000 0.249 257 N C -0.856 174.605 175.510 -0.081 0.000 1.142 257 N CA 1.222 54.214 53.050 -0.097 0.000 0.727 257 N CB -0.627 37.801 38.487 -0.098 0.000 1.099 257 N HN 0.394 nan 8.380 nan 0.000 0.558 258 K N -1.239 119.108 120.400 -0.088 0.000 3.078 258 K HA -0.151 4.169 4.320 0.001 0.000 0.261 258 K C 0.130 176.697 176.600 -0.054 0.000 0.947 258 K CA 1.131 57.377 56.287 -0.068 0.000 0.702 258 K CB -1.197 31.274 32.500 -0.049 0.000 1.318 258 K HN 0.443 nan 8.250 nan 0.000 0.473 259 V N 0.000 119.873 119.914 -0.068 0.000 2.409 259 V HA 0.000 4.120 4.120 0.001 0.000 0.244 259 V CA 0.000 62.273 62.300 -0.044 0.000 1.235 259 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 259 V HN 0.000 nan 8.190 nan 0.000 0.556