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 1za3_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYA DATA SEQUENCE ASYLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQS SSSPYTFGQG DATA SEQUENCE TKVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 I N 2.188 122.736 120.570 -0.037 0.000 2.529 2 I HA 0.139 4.308 4.170 -0.002 0.000 0.284 2 I C 0.582 176.685 176.117 -0.022 0.000 1.082 2 I CA 0.130 61.410 61.300 -0.033 0.000 1.406 2 I CB 1.035 38.999 38.000 -0.059 0.000 1.405 2 I HN 0.167 nan 8.210 nan 0.000 0.548 3 Q N 6.602 126.399 119.800 -0.004 0.000 2.330 3 Q HA 0.455 4.794 4.340 -0.002 0.000 0.269 3 Q C -1.254 174.756 176.000 0.016 0.000 1.022 3 Q CA -0.940 54.869 55.803 0.010 0.000 0.796 3 Q CB 1.480 30.230 28.738 0.020 0.000 1.271 3 Q HN 0.492 nan 8.270 nan 0.000 0.450 4 M N 2.256 121.865 119.600 0.016 0.000 2.318 4 M HA 0.383 4.862 4.480 -0.002 0.000 0.347 4 M C -0.632 175.701 176.300 0.055 0.000 1.175 4 M CA -0.354 54.961 55.300 0.024 0.000 1.075 4 M CB 1.275 33.864 32.600 -0.019 0.000 1.614 4 M HN 0.498 nan 8.290 nan 0.000 0.456 5 T N 2.312 116.908 114.554 0.070 0.000 2.991 5 T HA 0.389 4.738 4.350 -0.002 0.000 0.347 5 T C -0.014 174.750 174.700 0.106 0.000 1.122 5 T CA -0.578 61.572 62.100 0.083 0.000 1.062 5 T CB 0.881 69.794 68.868 0.074 0.000 1.043 5 T HN 0.517 nan 8.240 nan 0.000 0.491 6 Q N 1.920 121.790 119.800 0.117 0.000 2.354 6 Q HA 0.578 4.917 4.340 -0.002 0.000 0.244 6 Q C -0.362 175.715 176.000 0.128 0.000 0.969 6 Q CA -0.300 55.594 55.803 0.152 0.000 0.885 6 Q CB 0.742 29.579 28.738 0.166 0.000 1.241 6 Q HN 0.756 nan 8.270 nan 0.000 0.461 7 S N 2.011 117.794 115.700 0.139 0.000 2.603 7 S HA 0.520 4.989 4.470 -0.002 0.000 0.274 7 S C -2.779 171.879 174.600 0.096 0.000 1.168 7 S CA -1.421 56.839 58.200 0.100 0.000 0.963 7 S CB 1.611 64.862 63.200 0.084 0.000 1.078 7 S HN 0.352 nan 8.310 nan 0.000 0.477 8 P HA 0.472 nan 4.420 nan 0.000 0.279 8 P C 0.526 177.871 177.300 0.075 0.000 1.276 8 P CA -0.687 62.453 63.100 0.067 0.000 0.801 8 P CB 0.577 32.308 31.700 0.052 0.000 1.127 9 S N -1.068 114.671 115.700 0.064 0.000 2.402 9 S HA 0.004 4.473 4.470 -0.002 0.000 0.229 9 S C 0.726 175.362 174.600 0.060 0.000 1.021 9 S CA 1.102 59.338 58.200 0.060 0.000 0.974 9 S CB -0.497 62.733 63.200 0.051 0.000 0.800 9 S HN 0.741 nan 8.310 nan 0.000 0.484 10 S N 0.257 115.994 115.700 0.061 0.000 2.542 10 S HA 0.642 5.111 4.470 -0.002 0.000 0.276 10 S C -1.288 173.356 174.600 0.072 0.000 1.148 10 S CA -1.282 56.961 58.200 0.072 0.000 0.886 10 S CB 1.443 64.683 63.200 0.066 0.000 1.109 10 S HN 0.284 nan 8.310 nan 0.000 0.458 11 L N -1.080 120.195 121.223 0.086 0.000 2.409 11 L HA 0.978 5.317 4.340 -0.002 0.000 0.262 11 L C -0.498 176.446 176.870 0.123 0.000 0.992 11 L CA -0.679 54.211 54.840 0.082 0.000 0.817 11 L CB 2.013 44.100 42.059 0.048 0.000 1.350 11 L HN 0.579 nan 8.230 nan 0.000 0.411 12 S N 0.972 116.753 115.700 0.135 0.000 2.489 12 S HA 0.940 5.409 4.470 -0.002 0.000 0.291 12 S C -0.415 174.283 174.600 0.163 0.000 1.151 12 S CA -0.001 58.317 58.200 0.197 0.000 1.082 12 S CB 1.274 64.613 63.200 0.232 0.000 1.019 12 S HN 1.112 nan 8.310 nan 0.000 0.492 13 A N 2.709 125.657 122.820 0.214 0.000 2.574 13 A HA 0.751 5.070 4.320 -0.002 0.000 0.297 13 A C -0.360 177.373 177.584 0.249 0.000 1.062 13 A CA -0.709 51.423 52.037 0.158 0.000 0.686 13 A CB 1.309 20.342 19.000 0.055 0.000 1.285 13 A HN 0.642 nan 8.150 nan 0.000 0.403 14 S N -0.442 115.351 115.700 0.155 0.000 2.681 14 S HA 0.548 5.017 4.470 -0.002 0.000 0.270 14 S C 0.307 175.023 174.600 0.194 0.000 1.209 14 S CA -0.556 57.741 58.200 0.161 0.000 0.988 14 S CB 1.127 64.369 63.200 0.068 0.000 1.006 14 S HN 0.752 nan 8.310 nan 0.000 0.558 15 V N 1.280 121.309 119.914 0.191 0.000 2.614 15 V HA 0.527 4.646 4.120 -0.002 0.000 0.291 15 V C 1.405 177.533 176.094 0.056 0.000 1.049 15 V CA 1.045 63.437 62.300 0.153 0.000 1.038 15 V CB 0.084 31.998 31.823 0.152 0.000 0.980 15 V HN 1.247 nan 8.190 nan 0.000 0.481 16 G N 3.606 112.415 108.800 0.015 0.000 2.313 16 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.215 16 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.215 16 G C -0.015 174.861 174.900 -0.041 0.000 1.023 16 G CA -0.065 45.026 45.100 -0.015 0.000 0.626 16 G HN 0.638 nan 8.290 nan 0.000 0.503 17 D N 1.219 121.596 120.400 -0.038 0.000 2.389 17 D HA 0.420 5.059 4.640 -0.002 0.000 0.247 17 D C 0.904 177.145 176.300 -0.098 0.000 1.128 17 D CA -0.160 53.809 54.000 -0.052 0.000 0.884 17 D CB 0.912 41.696 40.800 -0.027 0.000 1.194 17 D HN 0.514 nan 8.370 nan 0.000 0.441 18 R N 1.458 121.901 120.500 -0.095 0.000 2.543 18 R HA 0.357 4.696 4.340 -0.002 0.000 0.277 18 R C -1.159 175.060 176.300 -0.134 0.000 1.074 18 R CA -0.226 55.798 56.100 -0.125 0.000 1.076 18 R CB 0.505 30.744 30.300 -0.101 0.000 0.993 18 R HN 0.169 nan 8.270 nan 0.000 0.459 19 V N 3.545 123.350 119.914 -0.182 0.000 2.623 19 V HA 0.317 4.436 4.120 -0.002 0.000 0.304 19 V C -0.886 175.083 176.094 -0.208 0.000 1.054 19 V CA -0.670 61.517 62.300 -0.189 0.000 0.882 19 V CB 2.408 34.084 31.823 -0.245 0.000 1.002 19 V HN 0.997 nan 8.190 nan 0.000 0.424 20 T N 4.098 118.557 114.554 -0.158 0.000 2.812 20 T HA 0.773 5.122 4.350 -0.002 0.000 0.282 20 T C -0.644 173.983 174.700 -0.122 0.000 0.990 20 T CA -0.376 61.633 62.100 -0.152 0.000 0.960 20 T CB 1.532 70.342 68.868 -0.097 0.000 0.948 20 T HN 0.340 nan 8.240 nan 0.000 0.438 21 I N 2.829 123.304 120.570 -0.157 0.000 2.382 21 I HA 0.418 4.587 4.170 -0.002 0.000 0.286 21 I C 0.552 176.697 176.117 0.047 0.000 1.002 21 I CA -0.631 60.640 61.300 -0.048 0.000 1.135 21 I CB 2.007 39.974 38.000 -0.056 0.000 1.288 21 I HN 0.716 nan 8.210 nan 0.000 0.448 22 T N 4.701 119.335 114.554 0.135 0.000 2.929 22 T HA 0.582 4.931 4.350 -0.002 0.000 0.284 22 T C -0.912 173.975 174.700 0.311 0.000 1.014 22 T CA -0.451 61.775 62.100 0.210 0.000 1.051 22 T CB 1.506 70.445 68.868 0.119 0.000 1.028 22 T HN 0.748 nan 8.240 nan 0.000 0.485 23 c N 5.110 123.929 118.600 0.366 0.000 2.607 23 c HA 0.765 5.334 4.570 -0.002 0.000 0.350 23 c C -0.751 173.511 174.090 0.288 0.000 1.101 23 c CA -0.775 55.743 56.329 0.316 0.000 1.282 23 c CB 0.434 43.125 42.510 0.302 0.000 1.825 23 c HN 1.192 nan 8.230 nan 0.000 0.460 24 R N 4.732 125.348 120.500 0.194 0.000 2.439 24 R HA 0.747 5.085 4.340 -0.002 0.000 0.310 24 R C -0.394 175.995 176.300 0.149 0.000 0.955 24 R CA -0.108 56.095 56.100 0.171 0.000 0.853 24 R CB 1.500 31.862 30.300 0.104 0.000 1.171 24 R HN 0.962 nan 8.270 nan 0.000 0.449 25 A N 2.485 125.422 122.820 0.193 0.000 2.327 25 A HA 0.243 4.562 4.320 -0.002 0.000 0.283 25 A C 1.065 178.701 177.584 0.086 0.000 1.127 25 A CA -0.195 51.922 52.037 0.133 0.000 0.810 25 A CB 1.090 20.204 19.000 0.192 0.000 1.066 25 A HN 0.999 nan 8.150 nan 0.000 0.492 26 S N 1.436 117.166 115.700 0.050 0.000 2.423 26 S HA -0.036 4.433 4.470 -0.002 0.000 0.231 26 S C 0.706 175.325 174.600 0.031 0.000 1.014 26 S CA 1.262 59.483 58.200 0.035 0.000 0.965 26 S CB -0.151 63.062 63.200 0.021 0.000 0.785 26 S HN 0.770 nan 8.310 nan 0.000 0.495 27 Q N 0.201 120.022 119.800 0.034 0.000 2.528 27 Q HA 0.427 4.766 4.340 -0.002 0.000 0.289 27 Q C -1.675 174.356 176.000 0.052 0.000 1.091 27 Q CA -0.843 54.978 55.803 0.029 0.000 0.797 27 Q CB 1.541 30.285 28.738 0.009 0.000 1.466 27 Q HN 0.159 nan 8.270 nan 0.000 0.436 28 D N 0.824 121.251 120.400 0.043 0.000 2.382 28 D HA 0.073 4.712 4.640 -0.002 0.000 0.259 28 D C -0.383 175.958 176.300 0.068 0.000 1.224 28 D CA 0.225 54.263 54.000 0.063 0.000 0.894 28 D CB 0.868 41.691 40.800 0.038 0.000 1.127 28 D HN 0.346 nan 8.370 nan 0.000 0.487 29 V N 2.137 122.126 119.914 0.125 0.000 2.804 29 V HA 0.275 4.394 4.120 -0.002 0.000 0.360 29 V C 0.754 176.921 176.094 0.120 0.000 1.282 29 V CA -0.646 61.701 62.300 0.078 0.000 1.274 29 V CB -0.554 31.278 31.823 0.015 0.000 1.415 29 V HN 0.636 nan 8.190 nan 0.000 0.610 30 N N 1.448 120.223 118.700 0.124 0.000 1.149 30 N HA -0.318 4.421 4.740 -0.002 0.000 0.118 30 N C 0.564 176.202 175.510 0.214 0.000 0.756 30 N CA 2.378 55.499 53.050 0.118 0.000 0.861 30 N CB -1.236 37.286 38.487 0.058 0.000 1.099 30 N HN 0.800 nan 8.380 nan 0.000 0.597 31 T N -0.494 114.153 114.554 0.155 0.000 3.401 31 T HA 0.740 5.089 4.350 -0.002 0.000 0.341 31 T C -0.780 173.959 174.700 0.065 0.000 1.674 31 T CA 0.313 62.535 62.100 0.203 0.000 1.600 31 T CB -0.701 68.271 68.868 0.173 0.000 0.974 31 T HN 0.762 nan 8.240 nan 0.000 0.672 32 A N 3.034 125.828 122.820 -0.044 0.000 2.992 32 A HA 0.643 4.962 4.320 -0.002 0.000 0.263 32 A C -0.535 176.902 177.584 -0.244 0.000 0.928 32 A CA -0.258 51.716 52.037 -0.105 0.000 1.061 32 A CB 0.461 19.417 19.000 -0.075 0.000 1.173 32 A HN 0.516 nan 8.150 nan 0.000 0.482 33 V N 0.578 120.290 119.914 -0.336 0.000 2.588 33 V HA 0.798 4.917 4.120 -0.002 0.000 0.304 33 V C 0.260 176.176 176.094 -0.297 0.000 1.042 33 V CA -0.247 61.748 62.300 -0.509 0.000 0.877 33 V CB 1.533 32.724 31.823 -1.052 0.000 0.996 33 V HN 0.736 nan 8.190 nan 0.000 0.425 34 A N 3.764 126.381 122.820 -0.340 0.000 2.354 34 A HA 0.943 5.262 4.320 -0.002 0.000 0.321 34 A C -1.787 175.536 177.584 -0.435 0.000 1.125 34 A CA -0.581 51.295 52.037 -0.268 0.000 0.799 34 A CB 1.243 20.078 19.000 -0.276 0.000 1.293 34 A HN 0.822 nan 8.150 nan 0.000 0.452 35 W N 0.017 121.149 121.300 -0.279 0.000 2.781 35 W HA 0.621 5.280 4.660 -0.002 0.000 0.333 35 W C -1.414 174.978 176.519 -0.211 0.000 1.047 35 W CA 0.040 57.336 57.345 -0.082 0.000 1.236 35 W CB 1.674 31.157 29.460 0.038 0.000 1.394 35 W HN 0.627 nan 8.180 nan 0.000 0.466 36 Y N 1.420 122.016 120.300 0.493 0.000 2.468 36 Y HA 0.421 4.970 4.550 -0.002 0.000 0.342 36 Y C 0.229 176.330 175.900 0.334 0.000 1.021 36 Y CA -1.214 57.099 58.100 0.354 0.000 1.079 36 Y CB 1.889 40.536 38.460 0.311 0.000 1.226 36 Y HN 0.256 nan 8.280 nan 0.000 0.460 37 Q N 2.325 122.296 119.800 0.285 0.000 2.245 37 Q HA 0.417 4.756 4.340 -0.002 0.000 0.256 37 Q C -1.418 174.595 176.000 0.022 0.000 0.942 37 Q CA -0.742 55.034 55.803 -0.045 0.000 0.896 37 Q CB 1.847 30.515 28.738 -0.117 0.000 1.272 37 Q HN 0.768 nan 8.270 nan 0.000 0.442 38 Q N 2.559 122.315 119.800 -0.074 0.000 2.320 38 Q HA 0.375 4.714 4.340 -0.002 0.000 0.272 38 Q C -1.761 174.227 176.000 -0.020 0.000 1.023 38 Q CA -0.524 55.291 55.803 0.019 0.000 0.855 38 Q CB 1.982 30.806 28.738 0.143 0.000 1.367 38 Q HN 0.549 nan 8.270 nan 0.000 0.406 39 K N 2.702 123.104 120.400 0.003 0.000 2.328 39 K HA 0.542 4.861 4.320 -0.002 0.000 0.246 39 K C -2.618 173.996 176.600 0.024 0.000 0.955 39 K CA -2.091 54.205 56.287 0.015 0.000 0.817 39 K CB 1.713 34.226 32.500 0.020 0.000 1.208 39 K HN 0.383 nan 8.250 nan 0.000 0.432 40 P HA -0.136 nan 4.420 nan 0.000 0.257 40 P C 0.672 177.982 177.300 0.017 0.000 1.162 40 P CA 1.410 64.527 63.100 0.028 0.000 0.762 40 P CB 0.183 31.902 31.700 0.032 0.000 0.753 41 G N 2.392 111.198 108.800 0.009 0.000 2.347 41 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.247 41 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.247 41 G C 0.379 175.277 174.900 -0.005 0.000 1.037 41 G CA 0.397 45.498 45.100 0.001 0.000 0.622 41 G HN 0.546 nan 8.290 nan 0.000 0.521 42 K N 1.126 121.526 120.400 0.000 0.000 2.090 42 K HA 0.745 5.064 4.320 -0.002 0.000 0.250 42 K C 0.642 177.234 176.600 -0.014 0.000 1.004 42 K CA 0.361 56.647 56.287 -0.002 0.000 0.919 42 K CB 1.178 33.683 32.500 0.008 0.000 1.045 42 K HN 0.655 nan 8.250 nan 0.000 0.471 43 A N 2.694 125.503 122.820 -0.018 0.000 2.293 43 A HA 0.475 4.794 4.320 -0.002 0.000 0.302 43 A C -2.311 175.257 177.584 -0.025 0.000 1.119 43 A CA -1.627 50.386 52.037 -0.040 0.000 0.823 43 A CB -0.054 18.921 19.000 -0.042 0.000 1.097 43 A HN 0.491 nan 8.150 nan 0.000 0.491 44 P HA 0.119 nan 4.420 nan 0.000 0.266 44 P C -0.621 176.722 177.300 0.072 0.000 1.186 44 P CA 0.525 63.620 63.100 -0.008 0.000 0.767 44 P CB 0.302 31.905 31.700 -0.161 0.000 0.820 45 K N 1.476 121.968 120.400 0.154 0.000 2.318 45 K HA 0.535 4.854 4.320 -0.002 0.000 0.249 45 K C -0.862 175.892 176.600 0.256 0.000 0.942 45 K CA -0.916 55.469 56.287 0.163 0.000 0.808 45 K CB 1.243 33.803 32.500 0.100 0.000 1.189 45 K HN 0.237 nan 8.250 nan 0.000 0.428 46 L N 4.088 125.400 121.223 0.149 0.000 2.326 46 L HA 0.329 4.668 4.340 -0.002 0.000 0.278 46 L C -0.451 176.430 176.870 0.020 0.000 1.092 46 L CA 0.451 55.260 54.840 -0.052 0.000 0.810 46 L CB 0.430 42.279 42.059 -0.349 0.000 1.153 46 L HN 0.788 nan 8.230 nan 0.000 0.439 47 L N 3.901 125.126 121.223 0.003 0.000 2.675 47 L HA 0.379 4.718 4.340 -0.002 0.000 0.178 47 L C -0.188 176.753 176.870 0.118 0.000 1.135 47 L CA -0.156 54.709 54.840 0.042 0.000 0.855 47 L CB 0.130 42.172 42.059 -0.029 0.000 1.235 47 L HN 0.421 nan 8.230 nan 0.000 0.499 48 I N -0.148 120.495 120.570 0.123 0.000 2.474 48 I HA 0.285 4.454 4.170 -0.002 0.000 0.294 48 I C -0.782 175.425 176.117 0.150 0.000 1.005 48 I CA -0.576 60.805 61.300 0.136 0.000 1.113 48 I CB 1.742 39.850 38.000 0.180 0.000 1.289 48 I HN 0.023 nan 8.210 nan 0.000 0.436 49 Y N 4.459 124.832 120.300 0.122 0.000 2.633 49 Y HA 0.799 5.348 4.550 -0.002 0.000 0.339 49 Y C 0.864 176.818 175.900 0.089 0.000 1.045 49 Y CA -1.185 56.940 58.100 0.042 0.000 1.098 49 Y CB 0.942 39.408 38.460 0.010 0.000 1.296 49 Y HN 0.745 nan 8.280 nan 0.000 0.494 50 A N 0.672 123.698 122.820 0.344 0.000 4.485 50 A HA -0.124 4.195 4.320 -0.002 0.000 0.263 50 A C 1.600 179.253 177.584 0.115 0.000 0.792 50 A CA 4.148 56.279 52.037 0.156 0.000 1.084 50 A CB -2.219 16.804 19.000 0.038 0.000 1.053 50 A HN 2.794 nan 8.150 nan 0.000 0.750 51 A N -4.732 118.185 122.820 0.161 0.000 3.347 51 A HA 0.128 4.447 4.320 -0.002 0.000 0.198 51 A C 1.862 179.607 177.584 0.268 0.000 0.688 51 A CA 1.461 53.636 52.037 0.230 0.000 2.240 51 A CB -1.848 17.313 19.000 0.269 0.000 0.566 51 A HN 2.306 nan 8.150 nan 0.000 0.587 52 S N -1.448 114.401 115.700 0.248 0.000 2.559 52 S HA 0.495 4.964 4.470 -0.002 0.000 0.226 52 S C 0.182 174.806 174.600 0.039 0.000 1.030 52 S CA 0.068 58.363 58.200 0.159 0.000 0.956 52 S CB -0.093 63.197 63.200 0.150 0.000 0.900 52 S HN 0.589 nan 8.310 nan 0.000 0.510 53 Y N 1.930 122.087 120.300 -0.238 0.000 2.316 53 Y HA 0.617 5.166 4.550 -0.002 0.000 0.331 53 Y C -0.013 175.583 175.900 -0.507 0.000 1.083 53 Y CA -1.567 56.237 58.100 -0.494 0.000 1.206 53 Y CB 0.696 38.585 38.460 -0.952 0.000 1.195 53 Y HN 0.162 nan 8.280 nan 0.000 0.497 54 L N 5.138 126.236 121.223 -0.209 0.000 2.292 54 L HA 0.309 4.647 4.340 -0.002 0.000 0.284 54 L C -0.915 176.004 176.870 0.080 0.000 1.065 54 L CA -0.855 53.960 54.840 -0.041 0.000 0.806 54 L CB 0.147 42.191 42.059 -0.026 0.000 1.175 54 L HN 0.523 nan 8.230 nan 0.000 0.431 55 Y N 3.314 123.652 120.300 0.063 0.000 2.336 55 Y HA 0.212 4.761 4.550 -0.002 0.000 0.331 55 Y C 0.781 176.755 175.900 0.122 0.000 1.211 55 Y CA -0.164 58.048 58.100 0.186 0.000 1.346 55 Y CB 0.978 39.544 38.460 0.177 0.000 1.271 55 Y HN 0.738 nan 8.280 nan 0.000 0.538 56 S N 3.667 118.935 115.700 -0.721 0.000 2.737 56 S HA 0.293 4.762 4.470 -0.002 0.000 0.315 56 S C 1.039 175.386 174.600 -0.422 0.000 1.236 56 S CA 1.306 59.191 58.200 -0.526 0.000 1.093 56 S CB -1.054 61.827 63.200 -0.532 0.000 0.832 56 S HN 1.474 nan 8.310 nan 0.000 0.507 57 G N 3.443 112.139 108.800 -0.174 0.000 2.345 57 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 57 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 57 G C 0.195 175.080 174.900 -0.025 0.000 1.058 57 G CA -0.207 44.842 45.100 -0.085 0.000 0.632 57 G HN 1.183 nan 8.290 nan 0.000 0.508 58 V N 4.236 124.143 119.914 -0.013 0.000 2.678 58 V HA 0.229 4.348 4.120 -0.002 0.000 0.304 58 V C -0.956 175.176 176.094 0.063 0.000 1.086 58 V CA 0.091 62.400 62.300 0.015 0.000 1.246 58 V CB 0.196 32.036 31.823 0.028 0.000 0.861 58 V HN 0.381 nan 8.190 nan 0.000 0.491 59 P HA 0.079 nan 4.420 nan 0.000 0.267 59 P C 0.658 178.082 177.300 0.206 0.000 1.201 59 P CA 0.145 63.355 63.100 0.183 0.000 0.775 59 P CB 0.417 32.299 31.700 0.303 0.000 0.854 60 S N 1.219 116.985 115.700 0.109 0.000 2.561 60 S HA -0.070 4.399 4.470 -0.002 0.000 0.225 60 S C 1.472 176.088 174.600 0.028 0.000 0.977 60 S CA 0.380 58.616 58.200 0.061 0.000 0.926 60 S CB -0.450 62.759 63.200 0.015 0.000 0.769 60 S HN 0.537 nan 8.310 nan 0.000 0.533 61 R N 0.333 120.837 120.500 0.006 0.000 2.235 61 R HA 0.079 4.418 4.340 -0.002 0.000 0.213 61 R C -0.280 175.837 176.300 -0.305 0.000 1.059 61 R CA 0.507 56.511 56.100 -0.160 0.000 0.997 61 R CB -0.543 29.619 30.300 -0.230 0.000 0.884 61 R HN 0.229 nan 8.270 nan 0.000 0.462 62 F N 1.401 121.307 119.950 -0.073 0.000 2.427 62 F HA 0.247 4.773 4.527 -0.002 0.000 0.352 62 F C 0.495 176.225 175.800 -0.115 0.000 1.100 62 F CA -0.068 57.870 58.000 -0.102 0.000 1.191 62 F CB 1.560 40.530 39.000 -0.050 0.000 1.128 62 F HN -0.097 nan 8.300 nan 0.000 0.533 63 S N 2.364 118.042 115.700 -0.038 0.000 2.619 63 S HA 0.753 5.222 4.470 -0.002 0.000 0.280 63 S C -0.456 174.067 174.600 -0.129 0.000 1.150 63 S CA -0.574 57.581 58.200 -0.076 0.000 0.978 63 S CB 1.051 64.189 63.200 -0.105 0.000 1.041 63 S HN 0.896 nan 8.310 nan 0.000 0.485 64 G N 1.547 110.307 108.800 -0.067 0.000 2.416 64 G HA2 0.586 4.544 3.960 -0.002 0.000 0.329 64 G HA3 0.586 4.544 3.960 -0.002 0.000 0.329 64 G C -0.392 174.541 174.900 0.055 0.000 1.173 64 G CA -0.771 44.314 45.100 -0.026 0.000 0.929 64 G HN 1.033 nan 8.290 nan 0.000 0.475 65 S N 0.318 116.090 115.700 0.121 0.000 2.586 65 S HA 0.446 4.915 4.470 -0.002 0.000 0.218 65 S C 0.351 175.024 174.600 0.123 0.000 0.761 65 S CA -0.246 58.009 58.200 0.092 0.000 0.999 65 S CB 0.149 63.354 63.200 0.008 0.000 1.634 65 S HN 1.125 nan 8.310 nan 0.000 0.482 66 G N 0.868 109.815 108.800 0.244 0.000 3.211 66 G HA2 0.844 4.803 3.960 -0.002 0.000 0.262 66 G HA3 0.844 4.803 3.960 -0.002 0.000 0.262 66 G C -0.880 174.086 174.900 0.111 0.000 1.352 66 G CA -0.716 44.445 45.100 0.102 0.000 1.004 66 G HN 1.066 nan 8.290 nan 0.000 0.559 67 S N -1.860 113.699 115.700 -0.236 0.000 2.574 67 S HA 0.544 5.013 4.470 -0.002 0.000 0.331 67 S C 0.194 174.675 174.600 -0.198 0.000 0.901 67 S CA 0.612 58.806 58.200 -0.010 0.000 0.834 67 S CB 0.339 63.592 63.200 0.089 0.000 1.102 67 S HN 2.778 nan 8.310 nan 0.000 0.473 68 G N 3.731 112.503 108.800 -0.046 0.000 2.601 68 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.233 68 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.233 68 G C 0.749 175.638 174.900 -0.019 0.000 1.896 68 G CA 0.870 45.955 45.100 -0.024 0.000 1.514 68 G HN 1.925 nan 8.290 nan 0.000 0.512 69 T N -1.586 112.827 114.554 -0.234 0.000 3.010 69 T HA 0.349 4.698 4.350 -0.002 0.000 0.252 69 T C 0.159 174.718 174.700 -0.235 0.000 0.963 69 T CA 0.754 62.805 62.100 -0.082 0.000 0.952 69 T CB 0.784 69.638 68.868 -0.023 0.000 1.182 69 T HN 0.397 nan 8.240 nan 0.000 0.495 70 D N 1.156 121.284 120.400 -0.453 0.000 2.225 70 D HA 0.575 5.214 4.640 -0.002 0.000 0.248 70 D C -1.362 174.548 176.300 -0.649 0.000 1.096 70 D CA -0.031 53.768 54.000 -0.334 0.000 0.863 70 D CB 1.083 41.774 40.800 -0.182 0.000 1.156 70 D HN 0.232 nan 8.370 nan 0.000 0.450 71 F N 0.113 120.148 119.950 0.143 0.000 2.581 71 F HA 0.285 4.811 4.527 -0.002 0.000 0.311 71 F C 0.112 176.095 175.800 0.306 0.000 1.113 71 F CA -0.666 57.473 58.000 0.231 0.000 0.935 71 F CB 2.387 41.547 39.000 0.267 0.000 1.232 71 F HN -0.088 nan 8.300 nan 0.000 0.445 72 T N 4.252 119.030 114.554 0.374 0.000 2.949 72 T HA 0.321 4.670 4.350 -0.002 0.000 0.300 72 T C -0.953 173.651 174.700 -0.160 0.000 0.988 72 T CA -0.475 61.704 62.100 0.131 0.000 0.993 72 T CB 1.258 70.149 68.868 0.038 0.000 0.984 72 T HN 0.446 nan 8.240 nan 0.000 0.442 73 L N 4.486 125.336 121.223 -0.622 0.000 2.367 73 L HA 0.470 4.809 4.340 -0.002 0.000 0.275 73 L C -0.334 176.236 176.870 -0.501 0.000 1.129 73 L CA 0.138 54.425 54.840 -0.922 0.000 0.839 73 L CB 0.676 41.758 42.059 -1.629 0.000 1.133 73 L HN 0.742 nan 8.230 nan 0.000 0.453 74 T N 4.639 118.961 114.554 -0.387 0.000 2.864 74 T HA 0.468 4.817 4.350 -0.002 0.000 0.299 74 T C -0.104 174.373 174.700 -0.371 0.000 1.011 74 T CA -0.424 61.489 62.100 -0.312 0.000 0.975 74 T CB 1.100 69.840 68.868 -0.214 0.000 0.962 74 T HN 0.356 nan 8.240 nan 0.000 0.448 75 I N 3.287 123.582 120.570 -0.459 0.000 2.352 75 I HA 0.159 4.328 4.170 -0.002 0.000 0.290 75 I C 1.669 177.550 176.117 -0.393 0.000 1.036 75 I CA -0.372 60.568 61.300 -0.600 0.000 1.336 75 I CB 1.476 39.067 38.000 -0.683 0.000 1.407 75 I HN 0.831 nan 8.210 nan 0.000 0.497 76 S N 2.969 118.465 115.700 -0.340 0.000 2.388 76 S HA 0.040 4.509 4.470 -0.002 0.000 0.223 76 S C 0.928 175.420 174.600 -0.179 0.000 1.034 76 S CA 0.157 58.226 58.200 -0.218 0.000 0.963 76 S CB 0.201 63.298 63.200 -0.171 0.000 0.827 76 S HN 0.519 nan 8.310 nan 0.000 0.481 77 S N 1.417 117.003 115.700 -0.190 0.000 2.664 77 S HA 0.519 4.988 4.470 -0.002 0.000 0.262 77 S C -0.853 173.649 174.600 -0.163 0.000 1.229 77 S CA -0.729 57.387 58.200 -0.139 0.000 1.151 77 S CB 0.603 63.748 63.200 -0.091 0.000 1.054 77 S HN 0.494 nan 8.310 nan 0.000 0.483 78 L N 4.781 125.894 121.223 -0.182 0.000 2.578 78 L HA 0.162 4.501 4.340 -0.002 0.000 0.279 78 L C 0.232 177.034 176.870 -0.114 0.000 1.227 78 L CA 1.251 55.953 54.840 -0.229 0.000 0.900 78 L CB 0.388 42.275 42.059 -0.286 0.000 1.144 78 L HN 0.564 nan 8.230 nan 0.000 0.496 79 Q N 5.782 125.531 119.800 -0.086 0.000 2.241 79 Q HA 0.339 4.678 4.340 -0.002 0.000 0.262 79 Q C -1.862 174.277 176.000 0.232 0.000 1.014 79 Q CA -1.778 54.064 55.803 0.065 0.000 0.885 79 Q CB 1.124 29.898 28.738 0.059 0.000 1.311 79 Q HN 0.435 nan 8.270 nan 0.000 0.461 80 P HA -0.202 nan 4.420 nan 0.000 0.219 80 P C 0.692 178.196 177.300 0.340 0.000 1.146 80 P CA 1.365 64.658 63.100 0.322 0.000 0.808 80 P CB 0.217 32.005 31.700 0.148 0.000 0.779 81 E N -1.302 119.045 120.200 0.245 0.000 2.476 81 E HA -0.029 4.320 4.350 -0.002 0.000 0.191 81 E C 0.180 176.930 176.600 0.249 0.000 1.064 81 E CA 0.501 57.030 56.400 0.216 0.000 0.866 81 E CB -0.404 29.389 29.700 0.155 0.000 0.952 81 E HN 0.232 nan 8.360 nan 0.000 0.492 82 D N 0.328 120.886 120.400 0.262 0.000 2.398 82 D HA 0.111 4.750 4.640 -0.002 0.000 0.210 82 D C -0.601 175.807 176.300 0.179 0.000 1.094 82 D CA -0.109 54.037 54.000 0.243 0.000 0.839 82 D CB -0.030 40.841 40.800 0.119 0.000 0.963 82 D HN 0.087 nan 8.370 nan 0.000 0.506 83 F N 1.685 121.745 119.950 0.183 0.000 2.462 83 F HA 0.456 4.982 4.527 -0.002 0.000 0.360 83 F C 0.842 176.717 175.800 0.124 0.000 1.134 83 F CA -0.249 57.849 58.000 0.164 0.000 1.148 83 F CB 0.591 39.653 39.000 0.102 0.000 1.147 83 F HN -0.186 nan 8.300 nan 0.000 0.550 84 A N 1.864 124.821 122.820 0.228 0.000 2.564 84 A HA 0.727 5.046 4.320 -0.002 0.000 0.291 84 A C -0.670 176.889 177.584 -0.042 0.000 1.102 84 A CA -0.874 51.165 52.037 0.004 0.000 0.660 84 A CB 0.720 19.572 19.000 -0.246 0.000 1.283 84 A HN 0.334 nan 8.150 nan 0.000 0.430 85 T N 0.778 115.251 114.554 -0.135 0.000 2.909 85 T HA 0.581 4.929 4.350 -0.002 0.000 0.289 85 T C -1.271 173.209 174.700 -0.367 0.000 1.005 85 T CA 0.695 62.705 62.100 -0.149 0.000 1.084 85 T CB 0.083 68.879 68.868 -0.120 0.000 0.975 85 T HN 0.342 nan 8.240 nan 0.000 0.509 86 Y N 0.840 121.059 120.300 -0.135 0.000 2.391 86 Y HA 0.480 5.029 4.550 -0.001 0.000 0.341 86 Y C -0.850 175.008 175.900 -0.069 0.000 0.965 86 Y CA -1.094 57.042 58.100 0.061 0.000 1.067 86 Y CB 1.459 40.044 38.460 0.210 0.000 1.199 86 Y HN 0.577 nan 8.280 nan 0.000 0.450 87 Y N 2.012 122.615 120.300 0.504 0.000 2.341 87 Y HA 0.479 5.028 4.550 -0.002 0.000 0.338 87 Y C 0.349 176.398 175.900 0.248 0.000 0.965 87 Y CA -1.414 56.924 58.100 0.396 0.000 1.108 87 Y CB 1.127 39.819 38.460 0.387 0.000 1.180 87 Y HN 0.768 nan 8.280 nan 0.000 0.458 88 c N 2.729 121.241 118.600 -0.146 0.000 2.534 88 c HA 0.682 5.251 4.570 -0.002 0.000 0.385 88 c C -0.300 173.630 174.090 -0.267 0.000 1.264 88 c CA -0.416 55.390 56.329 -0.871 0.000 2.342 88 c CB 0.927 42.521 42.510 -1.526 0.000 2.564 88 c HN 0.918 nan 8.230 nan 0.000 0.603 89 Q N 1.796 121.367 119.800 -0.382 0.000 2.268 89 Q HA 0.309 4.648 4.340 -0.002 0.000 0.266 89 Q C -0.712 175.058 176.000 -0.383 0.000 1.006 89 Q CA 0.001 55.575 55.803 -0.382 0.000 0.824 89 Q CB 2.073 30.458 28.738 -0.589 0.000 1.306 89 Q HN 1.016 nan 8.270 nan 0.000 0.424 90 S N 2.694 118.194 115.700 -0.333 0.000 2.519 90 S HA 0.067 4.536 4.470 -0.002 0.000 0.310 90 S C 0.650 175.102 174.600 -0.247 0.000 1.201 90 S CA 0.478 58.507 58.200 -0.286 0.000 1.179 90 S CB 0.042 63.109 63.200 -0.222 0.000 1.104 90 S HN 0.653 nan 8.310 nan 0.000 0.527 91 S N 5.216 120.803 115.700 -0.188 0.000 2.407 91 S HA -0.093 4.376 4.470 -0.002 0.000 0.192 91 S C 1.828 176.380 174.600 -0.080 0.000 1.169 91 S CA 0.779 58.954 58.200 -0.042 0.000 1.496 91 S CB -1.316 61.879 63.200 -0.007 0.000 0.918 91 S HN 0.825 nan 8.310 nan 0.000 0.388 92 S N 1.442 117.100 115.700 -0.070 0.000 2.535 92 S HA -0.074 4.395 4.470 -0.002 0.000 0.259 92 S C 1.472 175.863 174.600 -0.348 0.000 0.977 92 S CA 1.042 59.191 58.200 -0.085 0.000 0.962 92 S CB -0.531 62.637 63.200 -0.053 0.000 0.742 92 S HN 0.454 nan 8.310 nan 0.000 0.530 93 S N 0.513 115.864 115.700 -0.581 0.000 3.128 93 S HA 0.278 4.747 4.470 -0.002 0.000 0.171 93 S C -2.393 171.838 174.600 -0.614 0.000 0.707 93 S CA -0.333 57.589 58.200 -0.463 0.000 0.851 93 S CB -0.135 62.908 63.200 -0.260 0.000 0.872 93 S HN 0.338 nan 8.310 nan 0.000 0.724 94 P HA 0.422 nan 4.420 nan 0.000 0.304 94 P C -1.783 175.279 177.300 -0.396 0.000 1.360 94 P CA -0.354 62.496 63.100 -0.417 0.000 0.869 94 P CB 0.494 32.089 31.700 -0.176 0.000 0.988 95 Y N 0.492 120.728 120.300 -0.108 0.000 2.623 95 Y HA 0.165 4.714 4.550 -0.001 0.000 0.341 95 Y C 0.921 176.657 175.900 -0.273 0.000 1.292 95 Y CA -0.042 57.941 58.100 -0.193 0.000 1.840 95 Y CB -0.702 37.656 38.460 -0.170 0.000 1.865 95 Y HN 0.154 nan 8.280 nan 0.000 0.440 96 T N 3.102 117.549 114.554 -0.177 0.000 2.761 96 T HA 0.252 4.600 4.350 -0.002 0.000 0.296 96 T C -0.111 174.466 174.700 -0.205 0.000 0.934 96 T CA -0.315 61.716 62.100 -0.116 0.000 1.091 96 T CB 0.011 68.830 68.868 -0.083 0.000 0.896 96 T HN 0.144 nan 8.240 nan 0.000 0.515 97 F N 1.535 121.474 119.950 -0.017 0.000 2.371 97 F HA 0.545 5.071 4.527 -0.002 0.000 0.329 97 F C 1.360 177.180 175.800 0.032 0.000 1.107 97 F CA -0.367 57.629 58.000 -0.007 0.000 1.137 97 F CB 0.728 39.690 39.000 -0.062 0.000 1.214 97 F HN 0.611 nan 8.300 nan 0.000 0.536 98 G N 0.590 109.556 108.800 0.276 0.000 2.562 98 G HA2 0.227 4.186 3.960 -0.002 0.000 0.275 98 G HA3 0.227 4.186 3.960 -0.002 0.000 0.275 98 G C 0.376 175.462 174.900 0.310 0.000 1.196 98 G CA -0.515 44.712 45.100 0.212 0.000 0.908 98 G HN 0.655 nan 8.290 nan 0.000 0.524 99 Q N 0.059 119.985 119.800 0.211 0.000 2.436 99 Q HA 0.192 4.531 4.340 -0.002 0.000 0.209 99 Q C 0.806 176.928 176.000 0.205 0.000 0.965 99 Q CA 1.076 56.998 55.803 0.198 0.000 0.910 99 Q CB -0.405 28.409 28.738 0.126 0.000 0.980 99 Q HN 1.802 nan 8.270 nan 0.000 0.491 100 G N -0.087 108.796 108.800 0.139 0.000 2.675 100 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.686 100 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.686 100 G C -0.928 173.923 174.900 -0.081 0.000 1.215 100 G CA -0.268 44.698 45.100 -0.222 0.000 0.777 100 G HN 0.190 nan 8.290 nan 0.000 0.638 101 T N 1.584 116.086 114.554 -0.086 0.000 2.930 101 T HA 0.471 4.820 4.350 -0.002 0.000 0.313 101 T C 0.069 174.824 174.700 0.091 0.000 1.019 101 T CA -0.588 61.547 62.100 0.058 0.000 1.004 101 T CB 1.399 70.355 68.868 0.147 0.000 0.987 101 T HN 0.682 nan 8.240 nan 0.000 0.456 102 K N 3.412 123.859 120.400 0.079 0.000 2.267 102 K HA 0.460 4.779 4.320 -0.002 0.000 0.282 102 K C -0.362 176.337 176.600 0.165 0.000 1.078 102 K CA -0.469 55.886 56.287 0.112 0.000 0.903 102 K CB 0.371 32.927 32.500 0.092 0.000 1.111 102 K HN 0.340 nan 8.250 nan 0.000 0.475 103 V N 5.333 125.384 119.914 0.227 0.000 2.427 103 V HA 0.099 4.218 4.120 -0.002 0.000 0.268 103 V C 0.322 176.605 176.094 0.315 0.000 1.046 103 V CA -0.312 62.118 62.300 0.218 0.000 0.970 103 V CB 0.365 32.286 31.823 0.164 0.000 1.001 103 V HN 0.856 nan 8.190 nan 0.000 0.476 104 E N 5.913 126.314 120.200 0.335 0.000 2.469 104 E HA 0.760 5.109 4.350 -0.002 0.000 0.246 104 E C -0.482 176.418 176.600 0.499 0.000 0.969 104 E CA -0.997 55.639 56.400 0.393 0.000 0.881 104 E CB 2.293 32.186 29.700 0.322 0.000 1.320 104 E HN 0.581 nan 8.360 nan 0.000 0.421 105 I N -0.108 120.638 120.570 0.294 0.000 2.439 105 I HA 0.454 4.623 4.170 -0.002 0.000 0.285 105 I C -0.875 175.279 176.117 0.062 0.000 1.021 105 I CA -0.995 60.381 61.300 0.126 0.000 1.091 105 I CB 1.402 39.041 38.000 -0.601 0.000 1.242 105 I HN 0.559 nan 8.210 nan 0.000 0.439 106 K N 6.539 126.998 120.400 0.098 0.000 2.319 106 K HA 0.357 4.676 4.320 -0.002 0.000 0.265 106 K C -0.095 176.350 176.600 -0.257 0.000 1.000 106 K CA 0.055 56.339 56.287 -0.005 0.000 0.943 106 K CB 0.717 33.261 32.500 0.073 0.000 0.950 106 K HN 0.872 nan 8.250 nan 0.000 0.485 107 R N -0.388 119.793 120.500 -0.531 0.000 3.142 107 R HA 0.355 4.694 4.340 -0.002 0.000 0.260 107 R C -1.092 175.009 176.300 -0.332 0.000 1.129 107 R CA -0.840 54.983 56.100 -0.462 0.000 0.976 107 R CB 0.045 30.008 30.300 -0.561 0.000 1.396 107 R HN 0.519 nan 8.270 nan 0.000 0.434 108 T N -0.118 114.311 114.554 -0.208 0.000 2.828 108 T HA 0.418 4.767 4.350 -0.002 0.000 0.290 108 T C 0.487 175.213 174.700 0.044 0.000 1.019 108 T CA -0.813 61.254 62.100 -0.055 0.000 1.031 108 T CB 0.988 69.843 68.868 -0.021 0.000 1.001 108 T HN 0.311 nan 8.240 nan 0.000 0.531 109 V N 0.819 120.811 119.914 0.129 0.000 2.881 109 V HA 0.570 4.689 4.120 -0.002 0.000 0.303 109 V C 0.461 176.666 176.094 0.185 0.000 1.070 109 V CA -0.366 62.062 62.300 0.213 0.000 1.074 109 V CB 0.625 32.526 31.823 0.130 0.000 1.012 109 V HN 1.259 nan 8.190 nan 0.000 0.482 110 A N 3.107 126.087 122.820 0.267 0.000 2.500 110 A HA 0.765 5.084 4.320 -0.002 0.000 0.291 110 A C -0.303 177.478 177.584 0.329 0.000 1.048 110 A CA -0.055 52.122 52.037 0.235 0.000 0.791 110 A CB 0.949 20.065 19.000 0.194 0.000 1.309 110 A HN 1.449 nan 8.150 nan 0.000 0.397 111 A N 3.894 126.868 122.820 0.256 0.000 2.445 111 A HA 0.678 4.997 4.320 -0.002 0.000 0.242 111 A C -2.188 175.500 177.584 0.173 0.000 1.075 111 A CA -0.982 51.217 52.037 0.270 0.000 0.777 111 A CB -0.391 18.698 19.000 0.147 0.000 1.013 111 A HN 0.578 nan 8.150 nan 0.000 0.493 112 P HA 0.173 nan 4.420 nan 0.000 0.280 112 P C -0.520 176.747 177.300 -0.054 0.000 1.244 112 P CA -0.114 62.967 63.100 -0.033 0.000 0.784 112 P CB 1.000 32.448 31.700 -0.421 0.000 0.913 113 S N 1.946 117.649 115.700 0.006 0.000 2.422 113 S HA 0.243 4.712 4.470 -0.002 0.000 0.283 113 S C 0.284 174.758 174.600 -0.209 0.000 1.163 113 S CA -0.456 57.690 58.200 -0.090 0.000 1.054 113 S CB -0.049 63.184 63.200 0.055 0.000 0.967 113 S HN 0.176 nan 8.310 nan 0.000 0.499 114 V N 5.456 125.111 119.914 -0.430 0.000 2.481 114 V HA 0.562 4.681 4.120 -0.002 0.000 0.286 114 V C -0.563 175.100 176.094 -0.719 0.000 1.042 114 V CA -0.386 61.677 62.300 -0.395 0.000 0.928 114 V CB 0.699 32.337 31.823 -0.307 0.000 0.986 114 V HN 0.733 nan 8.190 nan 0.000 0.462 115 F N 3.897 123.765 119.950 -0.137 0.000 2.578 115 F HA 0.641 5.168 4.527 -0.001 0.000 0.311 115 F C -0.213 175.370 175.800 -0.362 0.000 1.094 115 F CA -0.483 57.361 58.000 -0.259 0.000 0.923 115 F CB 1.969 40.786 39.000 -0.305 0.000 1.230 115 F HN 0.319 nan 8.300 nan 0.000 0.450 116 I N 2.131 122.576 120.570 -0.208 0.000 2.648 116 I HA 0.603 4.772 4.170 -0.002 0.000 0.304 116 I C -1.659 174.274 176.117 -0.307 0.000 1.009 116 I CA -0.728 60.512 61.300 -0.099 0.000 1.114 116 I CB 1.523 39.622 38.000 0.164 0.000 1.293 116 I HN 0.430 nan 8.210 nan 0.000 0.449 117 F N 6.286 126.417 119.950 0.302 0.000 2.553 117 F HA 0.485 5.011 4.527 -0.001 0.000 0.335 117 F C -2.333 173.464 175.800 -0.004 0.000 1.148 117 F CA -2.333 55.738 58.000 0.117 0.000 0.963 117 F CB 1.200 40.254 39.000 0.089 0.000 1.217 117 F HN 0.201 nan 8.300 nan 0.000 0.441 118 P HA 0.194 nan 4.420 nan 0.000 0.275 118 P C -2.432 174.720 177.300 -0.247 0.000 1.228 118 P CA -1.132 61.538 63.100 -0.717 0.000 0.786 118 P CB 0.007 31.053 31.700 -1.090 0.000 0.927 119 P HA 0.021 nan 4.420 nan 0.000 0.272 119 P C -0.059 177.142 177.300 -0.165 0.000 1.223 119 P CA -0.013 62.956 63.100 -0.218 0.000 0.784 119 P CB 0.309 31.774 31.700 -0.391 0.000 0.923 120 S N 0.360 115.981 115.700 -0.132 0.000 2.596 120 S HA 0.042 4.511 4.470 -0.002 0.000 0.260 120 S C 0.736 175.286 174.600 -0.084 0.000 1.336 120 S CA -0.007 58.135 58.200 -0.096 0.000 0.993 120 S CB 0.234 63.382 63.200 -0.086 0.000 0.923 120 S HN 0.350 nan 8.310 nan 0.000 0.567 121 D N 0.432 120.799 120.400 -0.055 0.000 2.213 121 D HA 0.050 4.689 4.640 -0.002 0.000 0.205 121 D C 1.808 178.085 176.300 -0.040 0.000 0.961 121 D CA 0.916 54.894 54.000 -0.037 0.000 0.853 121 D CB -0.088 40.701 40.800 -0.019 0.000 0.967 121 D HN 0.761 nan 8.370 nan 0.000 0.496 122 E N 0.129 120.302 120.200 -0.044 0.000 2.153 122 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 122 E C 1.844 178.414 176.600 -0.049 0.000 0.988 122 E CA 0.689 57.064 56.400 -0.041 0.000 0.811 122 E CB -0.003 29.672 29.700 -0.042 0.000 0.746 122 E HN 0.304 nan 8.360 nan 0.000 0.466 123 Q N 0.118 119.878 119.800 -0.067 0.000 2.137 123 Q HA -0.128 4.211 4.340 -0.002 0.000 0.198 123 Q C 1.880 177.832 176.000 -0.079 0.000 0.960 123 Q CA 0.615 56.370 55.803 -0.079 0.000 0.847 123 Q CB 0.124 28.798 28.738 -0.107 0.000 0.915 123 Q HN 0.208 nan 8.270 nan 0.000 0.448 124 L N 1.181 122.355 121.223 -0.081 0.000 2.079 124 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 124 L C 2.022 178.875 176.870 -0.029 0.000 1.081 124 L CA 1.787 56.590 54.840 -0.062 0.000 0.752 124 L CB -0.393 41.646 42.059 -0.034 0.000 0.896 124 L HN 0.093 nan 8.230 nan 0.000 0.433 125 K N -1.448 118.937 120.400 -0.026 0.000 2.288 125 K HA -0.014 4.305 4.320 -0.002 0.000 0.201 125 K C 1.975 178.564 176.600 -0.018 0.000 1.048 125 K CA 0.928 57.206 56.287 -0.015 0.000 0.956 125 K CB 0.023 32.515 32.500 -0.014 0.000 0.746 125 K HN 0.197 nan 8.250 nan 0.000 0.461 126 S N -0.502 115.181 115.700 -0.028 0.000 2.489 126 S HA 0.019 4.488 4.470 -0.002 0.000 0.228 126 S C 1.219 175.804 174.600 -0.024 0.000 0.995 126 S CA 0.863 59.047 58.200 -0.027 0.000 0.934 126 S CB 0.370 63.549 63.200 -0.035 0.000 0.771 126 S HN 0.579 nan 8.310 nan 0.000 0.522 127 G N 0.815 109.600 108.800 -0.024 0.000 2.138 127 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.193 127 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.193 127 G C 0.004 174.889 174.900 -0.026 0.000 0.998 127 G CA -0.000 45.090 45.100 -0.016 0.000 0.668 127 G HN 0.461 nan 8.290 nan 0.000 0.516 128 T N -0.205 114.319 114.554 -0.051 0.000 2.909 128 T HA 0.804 5.153 4.350 -0.002 0.000 0.299 128 T C -0.374 174.244 174.700 -0.138 0.000 1.073 128 T CA 0.269 62.323 62.100 -0.075 0.000 0.999 128 T CB 2.138 70.965 68.868 -0.070 0.000 1.098 128 T HN 1.568 nan 8.240 nan 0.000 0.477 129 A N 1.654 124.356 122.820 -0.196 0.000 2.359 129 A HA 0.772 5.091 4.320 -0.002 0.000 0.303 129 A C -0.446 176.944 177.584 -0.324 0.000 1.066 129 A CA -0.695 51.119 52.037 -0.372 0.000 0.730 129 A CB 1.211 19.789 19.000 -0.704 0.000 1.211 129 A HN 0.632 nan 8.150 nan 0.000 0.439 130 S N 1.090 116.618 115.700 -0.287 0.000 2.552 130 S HA 0.556 5.025 4.470 -0.002 0.000 0.314 130 S C -0.475 174.018 174.600 -0.178 0.000 1.099 130 S CA -0.451 57.622 58.200 -0.211 0.000 1.070 130 S CB 1.374 64.490 63.200 -0.140 0.000 0.998 130 S HN 0.630 nan 8.310 nan 0.000 0.474 131 V N 3.945 123.754 119.914 -0.175 0.000 2.398 131 V HA 0.499 4.618 4.120 -0.002 0.000 0.286 131 V C -0.332 175.852 176.094 0.151 0.000 1.026 131 V CA -0.683 61.622 62.300 0.008 0.000 0.868 131 V CB 1.526 33.354 31.823 0.008 0.000 0.982 131 V HN 0.639 nan 8.190 nan 0.000 0.443 132 V N 4.154 124.311 119.914 0.404 0.000 2.378 132 V HA 0.324 4.443 4.120 -0.002 0.000 0.288 132 V C 0.025 176.509 176.094 0.650 0.000 1.016 132 V CA -0.456 62.141 62.300 0.495 0.000 0.840 132 V CB 1.590 33.639 31.823 0.377 0.000 0.994 132 V HN 1.020 nan 8.190 nan 0.000 0.431 133 c N 6.640 125.598 118.600 0.597 0.000 2.401 133 c HA 0.780 5.349 4.570 -0.002 0.000 0.365 133 c C -0.240 174.021 174.090 0.285 0.000 1.250 133 c CA -0.454 56.060 56.329 0.307 0.000 2.131 133 c CB 0.604 43.139 42.510 0.042 0.000 2.445 133 c HN 0.809 nan 8.230 nan 0.000 0.550 134 L N 6.750 128.110 121.223 0.228 0.000 2.372 134 L HA 0.663 5.002 4.340 -0.002 0.000 0.273 134 L C -1.244 175.720 176.870 0.156 0.000 0.989 134 L CA -0.135 54.865 54.840 0.267 0.000 0.841 134 L CB 1.071 43.391 42.059 0.435 0.000 1.225 134 L HN 0.523 nan 8.230 nan 0.000 0.414 135 L N 4.871 126.140 121.223 0.078 0.000 2.276 135 L HA 0.524 4.862 4.340 -0.002 0.000 0.286 135 L C -0.130 176.846 176.870 0.176 0.000 1.061 135 L CA 0.110 54.919 54.840 -0.051 0.000 0.807 135 L CB 1.066 42.883 42.059 -0.403 0.000 1.177 135 L HN 0.654 nan 8.230 nan 0.000 0.429 136 N N 3.089 121.917 118.700 0.213 0.000 2.354 136 N HA 0.355 5.094 4.740 -0.002 0.000 0.287 136 N C -1.010 174.700 175.510 0.334 0.000 1.016 136 N CA -0.390 52.843 53.050 0.304 0.000 0.871 136 N CB 0.769 39.437 38.487 0.303 0.000 1.299 136 N HN 0.424 nan 8.380 nan 0.000 0.482 137 N N 2.087 120.973 118.700 0.310 0.000 2.608 137 N HA -0.223 4.516 4.740 -0.002 0.000 0.273 137 N C -1.447 174.231 175.510 0.281 0.000 1.133 137 N CA 0.959 54.130 53.050 0.201 0.000 0.726 137 N CB -1.397 37.174 38.487 0.140 0.000 0.890 137 N HN 0.482 nan 8.380 nan 0.000 0.548 138 F N -0.836 119.185 119.950 0.119 0.000 2.565 138 F HA 0.760 5.286 4.527 -0.002 0.000 0.313 138 F C -0.802 175.184 175.800 0.310 0.000 1.091 138 F CA -1.461 56.617 58.000 0.131 0.000 0.915 138 F CB 1.305 40.231 39.000 -0.122 0.000 1.208 138 F HN 0.070 nan 8.300 nan 0.000 0.453 139 Y N 4.595 125.066 120.300 0.286 0.000 2.442 139 Y HA 0.677 5.226 4.550 -0.002 0.000 0.344 139 Y C -2.749 173.382 175.900 0.385 0.000 0.976 139 Y CA -2.464 55.791 58.100 0.259 0.000 1.040 139 Y CB 2.650 41.198 38.460 0.147 0.000 1.228 139 Y HN 0.533 nan 8.280 nan 0.000 0.451 140 P HA 0.177 nan 4.420 nan 0.000 0.297 140 P C 0.109 177.270 177.300 -0.232 0.000 1.303 140 P CA -0.040 62.630 63.100 -0.716 0.000 0.753 140 P CB 0.986 32.337 31.700 -0.581 0.000 1.281 141 R N -0.527 119.650 120.500 -0.539 0.000 2.115 141 R HA -0.074 4.265 4.340 -0.002 0.000 0.230 141 R C 0.140 176.425 176.300 -0.025 0.000 1.111 141 R CA 0.938 56.658 56.100 -0.633 0.000 0.976 141 R CB -0.363 29.256 30.300 -1.135 0.000 0.870 141 R HN 0.420 nan 8.270 nan 0.000 0.445 142 E N 0.463 120.669 120.200 0.009 0.000 2.406 142 E HA 0.193 4.542 4.350 -0.002 0.000 0.258 142 E C -1.095 175.653 176.600 0.246 0.000 1.043 142 E CA 0.551 57.002 56.400 0.086 0.000 0.929 142 E CB 1.352 31.067 29.700 0.024 0.000 0.969 142 E HN 0.384 nan 8.360 nan 0.000 0.462 143 A N 3.448 126.357 122.820 0.148 0.000 2.566 143 A HA 0.633 4.952 4.320 -0.002 0.000 0.297 143 A C -1.189 176.388 177.584 -0.012 0.000 1.059 143 A CA -0.930 51.140 52.037 0.055 0.000 0.691 143 A CB 1.368 20.239 19.000 -0.215 0.000 1.282 143 A HN 0.270 nan 8.150 nan 0.000 0.401 144 K N 1.083 121.461 120.400 -0.037 0.000 2.394 144 K HA 0.623 4.942 4.320 -0.002 0.000 0.260 144 K C -0.988 175.557 176.600 -0.092 0.000 0.967 144 K CA -0.235 56.026 56.287 -0.043 0.000 0.855 144 K CB 1.449 33.935 32.500 -0.023 0.000 1.101 144 K HN 0.513 nan 8.250 nan 0.000 0.433 145 V N 3.719 123.577 119.914 -0.092 0.000 2.532 145 V HA 0.521 4.640 4.120 -0.002 0.000 0.295 145 V C -0.394 175.618 176.094 -0.137 0.000 1.041 145 V CA -0.792 61.411 62.300 -0.162 0.000 0.926 145 V CB 1.674 33.403 31.823 -0.157 0.000 0.992 145 V HN 0.611 nan 8.190 nan 0.000 0.457 146 Q N 2.360 122.010 119.800 -0.250 0.000 2.268 146 Q HA 0.334 4.673 4.340 -0.002 0.000 0.266 146 Q C -1.944 173.913 176.000 -0.239 0.000 1.006 146 Q CA -0.444 55.273 55.803 -0.144 0.000 0.824 146 Q CB 2.596 31.285 28.738 -0.082 0.000 1.306 146 Q HN 0.768 nan 8.270 nan 0.000 0.424 147 W N 2.929 124.226 121.300 -0.006 0.000 2.316 147 W HA 0.376 5.034 4.660 -0.002 0.000 0.308 147 W C 0.061 176.562 176.519 -0.030 0.000 1.106 147 W CA -0.386 56.960 57.345 0.001 0.000 1.262 147 W CB 1.001 30.483 29.460 0.038 0.000 1.233 147 W HN 0.180 nan 8.180 nan 0.000 0.447 148 K N 3.349 123.824 120.400 0.125 0.000 2.473 148 K HA 0.371 4.690 4.320 -0.002 0.000 0.246 148 K C -0.876 175.691 176.600 -0.055 0.000 1.011 148 K CA -0.652 55.641 56.287 0.009 0.000 0.984 148 K CB 1.284 33.751 32.500 -0.055 0.000 1.250 148 K HN 0.159 nan 8.250 nan 0.000 0.454 149 V N 3.365 123.211 119.914 -0.113 0.000 2.408 149 V HA 0.025 4.144 4.120 -0.002 0.000 0.267 149 V C -0.026 175.837 176.094 -0.385 0.000 1.047 149 V CA -0.309 61.777 62.300 -0.357 0.000 0.937 149 V CB 0.685 32.275 31.823 -0.390 0.000 0.999 149 V HN 0.820 nan 8.190 nan 0.000 0.472 150 D N 4.346 124.528 120.400 -0.363 0.000 2.737 150 D HA -0.232 4.407 4.640 -0.002 0.000 0.238 150 D C 0.770 176.972 176.300 -0.164 0.000 1.157 150 D CA 1.212 55.072 54.000 -0.235 0.000 0.694 150 D CB -1.270 39.408 40.800 -0.202 0.000 1.021 150 D HN 0.969 nan 8.370 nan 0.000 0.420 151 N N -2.056 116.560 118.700 -0.139 0.000 2.713 151 N HA -0.281 4.458 4.740 -0.002 0.000 0.251 151 N C -0.376 175.083 175.510 -0.085 0.000 1.117 151 N CA 0.851 53.843 53.050 -0.097 0.000 0.770 151 N CB -0.360 38.082 38.487 -0.075 0.000 1.137 151 N HN 0.485 nan 8.380 nan 0.000 0.566 152 A N 0.621 123.378 122.820 -0.105 0.000 2.319 152 A HA 0.618 4.937 4.320 -0.002 0.000 0.310 152 A C 0.087 177.637 177.584 -0.058 0.000 1.152 152 A CA -0.481 51.506 52.037 -0.083 0.000 0.783 152 A CB 1.005 19.941 19.000 -0.107 0.000 1.184 152 A HN 0.215 nan 8.150 nan 0.000 0.474 153 L N 2.248 123.456 121.223 -0.027 0.000 2.525 153 L HA 0.077 4.416 4.340 -0.002 0.000 0.278 153 L C 0.117 177.002 176.870 0.024 0.000 1.218 153 L CA 0.293 55.136 54.840 0.006 0.000 0.878 153 L CB 0.522 42.586 42.059 0.007 0.000 1.127 153 L HN 0.623 nan 8.230 nan 0.000 0.492 154 Q N 2.282 122.126 119.800 0.073 0.000 2.316 154 Q HA 0.284 4.623 4.340 -0.002 0.000 0.264 154 Q C 0.092 176.148 176.000 0.094 0.000 0.987 154 Q CA -0.195 55.659 55.803 0.085 0.000 0.852 154 Q CB 2.082 30.899 28.738 0.132 0.000 1.287 154 Q HN 0.721 nan 8.270 nan 0.000 0.448 155 S N 1.450 117.187 115.700 0.061 0.000 2.696 155 S HA 0.224 4.693 4.470 -0.002 0.000 0.172 155 S C 0.964 175.595 174.600 0.052 0.000 0.767 155 S CA 0.707 58.941 58.200 0.056 0.000 0.856 155 S CB -0.123 63.099 63.200 0.038 0.000 0.782 155 S HN 0.755 nan 8.310 nan 0.000 0.582 156 G N 2.019 110.839 108.800 0.034 0.000 3.678 156 G HA2 0.250 4.209 3.960 -0.002 0.000 0.287 156 G HA3 0.250 4.209 3.960 -0.002 0.000 0.287 156 G C 0.109 175.016 174.900 0.012 0.000 1.280 156 G CA -0.186 44.929 45.100 0.026 0.000 1.118 156 G HN 0.796 nan 8.290 nan 0.000 0.563 157 N N -1.167 117.534 118.700 0.001 0.000 2.377 157 N HA 0.201 4.940 4.740 -0.002 0.000 0.259 157 N C 0.008 175.467 175.510 -0.085 0.000 1.332 157 N CA -0.405 52.624 53.050 -0.034 0.000 0.877 157 N CB 0.977 39.442 38.487 -0.036 0.000 1.299 157 N HN 0.117 nan 8.380 nan 0.000 0.501 158 S N -0.123 115.552 115.700 -0.042 0.000 2.546 158 S HA 0.400 4.869 4.470 -0.002 0.000 0.274 158 S C -1.492 173.132 174.600 0.039 0.000 1.121 158 S CA -0.652 57.522 58.200 -0.044 0.000 0.887 158 S CB 2.364 65.560 63.200 -0.007 0.000 1.094 158 S HN 0.191 nan 8.310 nan 0.000 0.474 159 Q N 1.229 121.060 119.800 0.052 0.000 2.347 159 Q HA 0.438 4.777 4.340 -0.002 0.000 0.271 159 Q C -1.237 174.825 176.000 0.104 0.000 1.064 159 Q CA -0.602 55.242 55.803 0.068 0.000 0.800 159 Q CB 2.717 31.478 28.738 0.039 0.000 1.304 159 Q HN 0.759 nan 8.270 nan 0.000 0.438 160 E N 0.812 121.075 120.200 0.104 0.000 2.214 160 E HA 0.487 4.836 4.350 -0.002 0.000 0.274 160 E C -1.004 175.654 176.600 0.096 0.000 0.977 160 E CA -0.448 56.022 56.400 0.116 0.000 0.827 160 E CB 2.058 31.824 29.700 0.111 0.000 1.130 160 E HN 0.260 nan 8.360 nan 0.000 0.394 161 S N 1.509 117.273 115.700 0.107 0.000 2.521 161 S HA 0.526 4.995 4.470 -0.002 0.000 0.295 161 S C -1.188 173.485 174.600 0.122 0.000 1.098 161 S CA -0.665 57.594 58.200 0.098 0.000 0.999 161 S CB 1.023 64.274 63.200 0.084 0.000 1.034 161 S HN 0.257 nan 8.310 nan 0.000 0.483 162 V N 3.880 123.865 119.914 0.118 0.000 2.604 162 V HA 0.526 4.645 4.120 -0.002 0.000 0.305 162 V C 0.497 176.675 176.094 0.141 0.000 1.043 162 V CA -0.969 61.420 62.300 0.150 0.000 0.888 162 V CB 1.654 33.559 31.823 0.136 0.000 0.995 162 V HN 0.996 nan 8.190 nan 0.000 0.429 163 T N 0.882 115.528 114.554 0.154 0.000 2.860 163 T HA 0.329 4.678 4.350 -0.002 0.000 0.299 163 T C 0.219 175.006 174.700 0.145 0.000 1.045 163 T CA -0.613 61.557 62.100 0.116 0.000 1.071 163 T CB 0.604 69.519 68.868 0.079 0.000 0.985 163 T HN 0.926 nan 8.240 nan 0.000 0.537 164 E N 1.162 121.417 120.200 0.091 0.000 2.442 164 E HA -0.009 4.340 4.350 -0.002 0.000 0.260 164 E C 0.083 176.665 176.600 -0.031 0.000 1.148 164 E CA -0.713 55.735 56.400 0.081 0.000 0.976 164 E CB 0.480 30.208 29.700 0.047 0.000 0.967 164 E HN 0.728 nan 8.360 nan 0.000 0.454 165 Q N 0.744 120.469 119.800 -0.124 0.000 2.395 165 Q HA -0.078 4.261 4.340 -0.002 0.000 0.271 165 Q C -0.224 175.610 176.000 -0.277 0.000 1.026 165 Q CA -0.087 55.438 55.803 -0.464 0.000 0.900 165 Q CB 0.705 29.211 28.738 -0.386 0.000 1.266 165 Q HN 0.518 nan 8.270 nan 0.000 0.430 166 D N 0.632 120.848 120.400 -0.307 0.000 2.382 166 D HA -0.026 4.613 4.640 -0.002 0.000 0.245 166 D C 0.238 176.443 176.300 -0.157 0.000 1.120 166 D CA 0.197 54.089 54.000 -0.180 0.000 0.890 166 D CB 0.937 41.646 40.800 -0.152 0.000 1.201 166 D HN 0.669 nan 8.370 nan 0.000 0.433 167 S N 2.441 118.076 115.700 -0.108 0.000 2.660 167 S HA -0.054 4.415 4.470 -0.002 0.000 0.223 167 S C 1.110 175.653 174.600 -0.096 0.000 0.963 167 S CA 0.268 58.411 58.200 -0.096 0.000 0.932 167 S CB 0.070 63.235 63.200 -0.058 0.000 0.775 167 S HN 0.692 nan 8.310 nan 0.000 0.531 168 K N 0.939 121.277 120.400 -0.102 0.000 2.826 168 K HA 0.062 4.381 4.320 -0.002 0.000 0.195 168 K C 0.490 177.028 176.600 -0.103 0.000 1.516 168 K CA 0.725 56.958 56.287 -0.090 0.000 1.213 168 K CB -0.196 32.268 32.500 -0.060 0.000 1.762 168 K HN 0.280 nan 8.250 nan 0.000 0.583 169 D N 0.982 121.319 120.400 -0.105 0.000 2.433 169 D HA 0.092 4.731 4.640 -0.002 0.000 0.211 169 D C -0.477 175.736 176.300 -0.145 0.000 1.114 169 D CA 0.191 54.128 54.000 -0.105 0.000 0.837 169 D CB 0.598 41.359 40.800 -0.064 0.000 0.984 169 D HN 0.151 nan 8.370 nan 0.000 0.505 170 S N -0.211 115.377 115.700 -0.186 0.000 3.682 170 S HA -0.144 4.325 4.470 -0.002 0.000 0.354 170 S C 0.260 174.729 174.600 -0.219 0.000 1.034 170 S CA 1.002 59.057 58.200 -0.241 0.000 1.084 170 S CB -2.583 60.456 63.200 -0.268 0.000 0.903 170 S HN 0.837 nan 8.310 nan 0.000 0.470 171 T N -1.545 112.872 114.554 -0.228 0.000 2.908 171 T HA 0.748 5.097 4.350 -0.002 0.000 0.290 171 T C -0.387 174.079 174.700 -0.389 0.000 1.034 171 T CA -0.809 61.181 62.100 -0.183 0.000 1.010 171 T CB 1.216 70.060 68.868 -0.039 0.000 1.068 171 T HN 0.140 nan 8.240 nan 0.000 0.481 172 Y N 0.456 120.553 120.300 -0.338 0.000 2.374 172 Y HA 0.632 5.181 4.550 -0.002 0.000 0.322 172 Y C 0.996 176.681 175.900 -0.357 0.000 1.275 172 Y CA -0.507 57.321 58.100 -0.452 0.000 1.307 172 Y CB 1.701 39.712 38.460 -0.748 0.000 1.282 172 Y HN 0.714 nan 8.280 nan 0.000 0.509 173 S N 1.670 117.437 115.700 0.113 0.000 2.536 173 S HA 0.643 5.112 4.470 -0.002 0.000 0.287 173 S C -1.583 173.265 174.600 0.413 0.000 1.101 173 S CA -0.734 57.681 58.200 0.358 0.000 0.950 173 S CB 1.422 64.757 63.200 0.225 0.000 1.056 173 S HN 0.551 nan 8.310 nan 0.000 0.481 174 L N 2.657 124.174 121.223 0.489 0.000 2.354 174 L HA 0.852 5.191 4.340 -0.002 0.000 0.264 174 L C -0.869 176.125 176.870 0.207 0.000 1.008 174 L CA -0.284 54.743 54.840 0.310 0.000 0.819 174 L CB 2.040 44.276 42.059 0.296 0.000 1.339 174 L HN 0.718 nan 8.230 nan 0.000 0.420 175 S N 1.736 117.544 115.700 0.180 0.000 2.774 175 S HA 0.464 4.933 4.470 -0.002 0.000 0.297 175 S C -0.720 173.998 174.600 0.197 0.000 1.143 175 S CA -0.557 57.756 58.200 0.188 0.000 1.090 175 S CB 1.439 64.742 63.200 0.170 0.000 1.019 175 S HN 0.586 nan 8.310 nan 0.000 0.482 176 S N 2.455 118.305 115.700 0.251 0.000 2.525 176 S HA 0.663 5.132 4.470 -0.002 0.000 0.278 176 S C -0.446 174.425 174.600 0.452 0.000 1.234 176 S CA -0.271 58.145 58.200 0.358 0.000 1.058 176 S CB 0.594 64.060 63.200 0.443 0.000 0.983 176 S HN 0.791 nan 8.310 nan 0.000 0.495 177 T N 5.392 120.102 114.554 0.260 0.000 3.009 177 T HA 0.279 4.628 4.350 -0.002 0.000 0.346 177 T C -0.719 173.871 174.700 -0.183 0.000 1.092 177 T CA -0.435 61.708 62.100 0.072 0.000 1.080 177 T CB 0.568 69.467 68.868 0.051 0.000 1.037 177 T HN 0.477 nan 8.240 nan 0.000 0.487 178 L N 3.556 124.430 121.223 -0.582 0.000 2.315 178 L HA 0.504 4.843 4.340 -0.002 0.000 0.283 178 L C 0.185 176.805 176.870 -0.417 0.000 1.089 178 L CA 0.616 54.972 54.840 -0.805 0.000 0.833 178 L CB 0.797 41.867 42.059 -1.648 0.000 1.170 178 L HN 0.496 nan 8.230 nan 0.000 0.442 179 T N 6.679 121.077 114.554 -0.260 0.000 2.893 179 T HA 0.574 4.923 4.350 -0.002 0.000 0.324 179 T C -0.388 174.249 174.700 -0.105 0.000 1.082 179 T CA -0.370 61.632 62.100 -0.164 0.000 0.983 179 T CB -0.150 68.649 68.868 -0.115 0.000 1.005 179 T HN 0.448 nan 8.240 nan 0.000 0.475 180 L N 2.736 123.906 121.223 -0.089 0.000 2.304 180 L HA 0.694 5.032 4.340 -0.002 0.000 0.268 180 L C 0.657 177.519 176.870 -0.014 0.000 1.010 180 L CA -1.207 53.628 54.840 -0.008 0.000 0.813 180 L CB 1.850 43.961 42.059 0.088 0.000 1.315 180 L HN 0.538 nan 8.230 nan 0.000 0.445 181 S N -0.762 114.956 115.700 0.029 0.000 2.537 181 S HA 0.186 4.655 4.470 -0.002 0.000 0.275 181 S C 0.790 175.427 174.600 0.061 0.000 1.272 181 S CA -0.729 57.486 58.200 0.024 0.000 1.050 181 S CB 1.483 64.699 63.200 0.028 0.000 0.961 181 S HN 0.725 nan 8.310 nan 0.000 0.496 182 K N 1.996 122.418 120.400 0.037 0.000 2.148 182 K HA -0.310 4.009 4.320 -0.002 0.000 0.213 182 K C 2.014 178.698 176.600 0.140 0.000 1.050 182 K CA 1.917 58.250 56.287 0.078 0.000 0.932 182 K CB -0.891 31.633 32.500 0.040 0.000 0.717 182 K HN 0.845 nan 8.250 nan 0.000 0.462 183 A N 1.410 124.284 122.820 0.091 0.000 1.841 183 A HA -0.182 4.137 4.320 -0.002 0.000 0.214 183 A C 1.749 179.381 177.584 0.080 0.000 1.195 183 A CA 2.035 54.115 52.037 0.071 0.000 0.611 183 A CB -0.698 18.326 19.000 0.040 0.000 0.835 183 A HN 0.410 nan 8.150 nan 0.000 0.443 184 D N -1.843 118.617 120.400 0.100 0.000 2.221 184 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 184 D C 1.573 178.010 176.300 0.228 0.000 0.982 184 D CA 1.281 55.353 54.000 0.119 0.000 0.857 184 D CB -0.371 40.521 40.800 0.154 0.000 0.934 184 D HN 0.593 nan 8.370 nan 0.000 0.475 185 Y N 1.394 121.779 120.300 0.142 0.000 2.145 185 Y HA -0.148 4.402 4.550 -0.001 0.000 0.286 185 Y C 1.980 178.017 175.900 0.227 0.000 1.145 185 Y CA 1.539 59.768 58.100 0.214 0.000 1.148 185 Y CB -0.110 38.384 38.460 0.057 0.000 0.981 185 Y HN -0.110 nan 8.280 nan 0.000 0.507 186 E N -0.223 120.023 120.200 0.077 0.000 2.478 186 E HA -0.077 4.272 4.350 -0.002 0.000 0.198 186 E C 1.647 178.200 176.600 -0.078 0.000 1.046 186 E CA 0.385 56.769 56.400 -0.027 0.000 0.870 186 E CB 0.017 29.746 29.700 0.048 0.000 0.818 186 E HN 0.393 nan 8.360 nan 0.000 0.527 187 K N -0.848 119.466 120.400 -0.143 0.000 2.418 187 K HA 0.054 4.373 4.320 -0.002 0.000 0.195 187 K C -0.290 176.027 176.600 -0.472 0.000 1.035 187 K CA 0.393 56.482 56.287 -0.330 0.000 1.003 187 K CB 0.264 32.487 32.500 -0.462 0.000 0.793 187 K HN 0.198 nan 8.250 nan 0.000 0.494 188 H N -1.436 117.608 119.070 -0.043 0.000 2.768 188 H HA 0.179 4.734 4.556 -0.002 0.000 0.371 188 H C 0.292 175.526 175.328 -0.156 0.000 1.151 188 H CA -0.735 55.237 56.048 -0.127 0.000 1.165 188 H CB 2.421 32.059 29.762 -0.207 0.000 1.722 188 H HN -0.231 nan 8.280 nan 0.000 0.543 189 K N 0.976 121.345 120.400 -0.052 0.000 2.102 189 K HA 0.188 4.507 4.320 -0.002 0.000 0.206 189 K C -0.194 176.330 176.600 -0.126 0.000 1.031 189 K CA 0.302 56.562 56.287 -0.044 0.000 0.962 189 K CB 0.509 32.993 32.500 -0.026 0.000 0.811 189 K HN 0.295 nan 8.250 nan 0.000 0.453 190 V N 2.830 122.586 119.914 -0.262 0.000 2.427 190 V HA 0.141 4.260 4.120 -0.002 0.000 0.268 190 V C -0.959 174.791 176.094 -0.574 0.000 1.046 190 V CA -0.206 61.917 62.300 -0.295 0.000 0.970 190 V CB 0.122 31.820 31.823 -0.208 0.000 1.001 190 V HN 0.167 nan 8.190 nan 0.000 0.476 191 Y N 3.121 123.199 120.300 -0.370 0.000 2.352 191 Y HA 0.769 5.318 4.550 -0.001 0.000 0.339 191 Y C 0.332 175.998 175.900 -0.390 0.000 0.992 191 Y CA -0.407 57.472 58.100 -0.369 0.000 1.100 191 Y CB 2.068 40.221 38.460 -0.512 0.000 1.192 191 Y HN 0.729 nan 8.280 nan 0.000 0.458 192 A N 1.396 124.222 122.820 0.009 0.000 2.606 192 A HA 0.793 5.112 4.320 -0.002 0.000 0.293 192 A C -1.295 176.130 177.584 -0.265 0.000 1.082 192 A CA -0.807 51.162 52.037 -0.113 0.000 0.685 192 A CB 0.530 19.443 19.000 -0.146 0.000 1.284 192 A HN 0.945 nan 8.150 nan 0.000 0.408 193 c N -0.161 118.139 118.600 -0.500 0.000 2.507 193 c HA 0.871 5.440 4.570 -0.002 0.000 0.319 193 c C -0.249 173.572 174.090 -0.449 0.000 1.208 193 c CA -0.612 55.237 56.329 -0.800 0.000 1.619 193 c CB 1.061 42.859 42.510 -1.188 0.000 2.230 193 c HN 0.952 nan 8.230 nan 0.000 0.492 194 E N 2.091 122.057 120.200 -0.390 0.000 2.256 194 E HA 0.459 4.808 4.350 -0.002 0.000 0.243 194 E C -0.822 175.643 176.600 -0.225 0.000 0.925 194 E CA -0.198 56.054 56.400 -0.247 0.000 0.748 194 E CB 1.202 30.795 29.700 -0.179 0.000 1.206 194 E HN 0.702 nan 8.360 nan 0.000 0.428 195 V N 3.058 122.837 119.914 -0.224 0.000 2.775 195 V HA 0.209 4.328 4.120 -0.002 0.000 0.299 195 V C 0.275 176.287 176.094 -0.137 0.000 1.062 195 V CA 0.196 62.372 62.300 -0.207 0.000 1.063 195 V CB 1.595 33.269 31.823 -0.248 0.000 0.994 195 V HN 0.632 nan 8.190 nan 0.000 0.483 196 T N 3.823 118.316 114.554 -0.101 0.000 2.949 196 T HA 0.502 4.851 4.350 -0.002 0.000 0.300 196 T C -1.099 173.630 174.700 0.049 0.000 0.988 196 T CA -0.377 61.702 62.100 -0.034 0.000 0.993 196 T CB 0.773 69.619 68.868 -0.037 0.000 0.984 196 T HN 0.808 nan 8.240 nan 0.000 0.442 197 H N 0.915 119.941 119.070 -0.073 0.000 2.895 197 H HA 0.390 4.945 4.556 -0.002 0.000 0.373 197 H C 0.843 176.165 175.328 -0.010 0.000 1.174 197 H CA -0.690 55.333 56.048 -0.042 0.000 1.144 197 H CB 2.059 31.789 29.762 -0.053 0.000 1.793 197 H HN 0.532 nan 8.280 nan 0.000 0.551 198 Q N 1.993 121.502 119.800 -0.484 0.000 2.135 198 Q HA -0.104 4.235 4.340 -0.002 0.000 0.204 198 Q C 1.429 177.292 176.000 -0.229 0.000 0.981 198 Q CA 1.925 57.533 55.803 -0.326 0.000 0.856 198 Q CB -0.246 28.291 28.738 -0.336 0.000 0.902 198 Q HN 0.931 nan 8.270 nan 0.000 0.425 199 G N 0.304 108.931 108.800 -0.288 0.000 2.448 199 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.218 199 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.218 199 G C 0.521 175.444 174.900 0.038 0.000 1.135 199 G CA -0.086 45.003 45.100 -0.019 0.000 0.784 199 G HN 0.185 nan 8.290 nan 0.000 0.543 200 L N 1.675 122.929 121.223 0.052 0.000 2.331 200 L HA 0.198 4.537 4.340 -0.002 0.000 0.278 200 L C 2.004 178.875 176.870 0.001 0.000 1.106 200 L CA -0.230 54.629 54.840 0.033 0.000 0.824 200 L CB 1.784 43.864 42.059 0.036 0.000 1.142 200 L HN 0.237 nan 8.230 nan 0.000 0.443 201 S N 1.131 116.829 115.700 -0.004 0.000 2.387 201 S HA -0.010 4.459 4.470 -0.002 0.000 0.226 201 S C 0.632 175.222 174.600 -0.017 0.000 1.026 201 S CA 0.518 58.711 58.200 -0.012 0.000 0.972 201 S CB 0.103 63.297 63.200 -0.010 0.000 0.814 201 S HN 0.667 nan 8.310 nan 0.000 0.477 202 S N 1.683 117.371 115.700 -0.021 0.000 2.547 202 S HA 0.653 5.122 4.470 -0.002 0.000 0.281 202 S C -3.249 171.328 174.600 -0.037 0.000 1.118 202 S CA -1.490 56.694 58.200 -0.028 0.000 0.947 202 S CB 1.151 64.334 63.200 -0.029 0.000 1.053 202 S HN 0.119 nan 8.310 nan 0.000 0.482 203 P HA 0.099 nan 4.420 nan 0.000 0.260 203 P C -0.500 176.753 177.300 -0.078 0.000 1.172 203 P CA -0.109 62.955 63.100 -0.061 0.000 0.760 203 P CB 0.200 31.860 31.700 -0.065 0.000 0.773 204 V N 4.217 124.074 119.914 -0.095 0.000 2.811 204 V HA 0.213 4.332 4.120 -0.002 0.000 0.302 204 V C 0.715 176.726 176.094 -0.139 0.000 1.063 204 V CA 0.565 62.795 62.300 -0.116 0.000 1.088 204 V CB 1.047 32.787 31.823 -0.139 0.000 0.982 204 V HN 0.572 nan 8.190 nan 0.000 0.485 205 T N 4.822 119.294 114.554 -0.136 0.000 2.921 205 T HA 0.420 4.769 4.350 -0.002 0.000 0.297 205 T C -0.720 173.893 174.700 -0.145 0.000 1.013 205 T CA -0.821 61.188 62.100 -0.152 0.000 0.990 205 T CB 1.293 70.082 68.868 -0.131 0.000 1.023 205 T HN 0.455 nan 8.240 nan 0.000 0.447 206 K N 2.717 123.019 120.400 -0.163 0.000 2.358 206 K HA 0.658 4.977 4.320 -0.002 0.000 0.260 206 K C -0.603 175.942 176.600 -0.091 0.000 0.956 206 K CA -0.624 55.587 56.287 -0.127 0.000 0.834 206 K CB 1.861 34.267 32.500 -0.157 0.000 1.102 206 K HN 0.789 nan 8.250 nan 0.000 0.431 207 S N 2.535 118.206 115.700 -0.047 0.000 2.548 207 S HA 0.710 5.179 4.470 -0.002 0.000 0.276 207 S C -0.471 174.154 174.600 0.041 0.000 1.129 207 S CA -0.902 57.257 58.200 -0.069 0.000 0.931 207 S CB 0.740 63.875 63.200 -0.109 0.000 1.068 207 S HN 0.397 nan 8.310 nan 0.000 0.480 208 F N 0.646 120.665 119.950 0.115 0.000 2.509 208 F HA 0.724 5.250 4.527 -0.001 0.000 0.334 208 F C -0.413 175.474 175.800 0.144 0.000 1.060 208 F CA -1.275 56.797 58.000 0.121 0.000 0.997 208 F CB 0.761 39.847 39.000 0.142 0.000 1.271 208 F HN 0.619 nan 8.300 nan 0.000 0.488 209 N N 1.081 120.031 118.700 0.417 0.000 2.564 209 N HA 0.215 4.954 4.740 -0.002 0.000 0.248 209 N C -1.089 174.662 175.510 0.402 0.000 0.986 209 N CA -0.892 52.340 53.050 0.303 0.000 0.921 209 N CB 1.206 39.783 38.487 0.149 0.000 1.136 209 N HN 0.535 nan 8.380 nan 0.000 0.509 210 R N 2.142 122.962 120.500 0.533 0.000 2.584 210 R HA -0.103 4.236 4.340 -0.002 0.000 0.315 210 R C 0.443 176.860 176.300 0.195 0.000 0.863 210 R CA 1.346 57.673 56.100 0.378 0.000 1.139 210 R CB -0.384 30.059 30.300 0.238 0.000 0.880 210 R HN 0.920 nan 8.270 nan 0.000 0.413 211 G N 3.943 112.832 108.800 0.148 0.000 2.392 211 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.215 211 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.215 211 G C 0.012 174.962 174.900 0.083 0.000 1.097 211 G CA 0.260 45.417 45.100 0.096 0.000 0.840 211 G HN 1.076 nan 8.290 nan 0.000 0.492 212 E N -2.802 117.447 120.200 0.083 0.000 2.494 212 E HA -0.310 4.039 4.350 -0.002 0.000 0.249 212 E C 0.815 177.459 176.600 0.072 0.000 1.184 212 E CA 1.077 57.519 56.400 0.069 0.000 0.727 212 E CB -2.338 27.390 29.700 0.047 0.000 1.281 212 E HN 1.691 nan 8.360 nan 0.000 0.405 213 C N 0.000 119.355 119.300 0.092 0.000 2.653 213 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 213 C CA 0.000 59.064 59.018 0.076 0.000 1.963 213 C CB 0.000 27.786 27.740 0.077 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568