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 3i02_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKLLIFW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGRG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDIXXXXXXX DATA SEQUENCE XXXXXXGVLN SWTDQDSKDS TYSMSSTLTL TKDEXXRHNX XTcEATHKTS DATA SEQUENCE TSPIVKS 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 0.000 176.317 176.300 0.029 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 0.652 121.242 120.570 0.033 0.000 2.474 2 I HA 0.333 4.511 4.170 0.013 0.000 0.287 2 I C 0.388 176.524 176.117 0.031 0.000 1.048 2 I CA -0.839 60.483 61.300 0.037 0.000 1.383 2 I CB 1.684 39.713 38.000 0.048 0.000 1.412 2 I HN -0.025 nan 8.210 nan 0.000 0.531 3 V N 7.280 127.215 119.914 0.036 0.000 2.407 3 V HA 0.332 4.460 4.120 0.013 0.000 0.278 3 V C 0.179 176.302 176.094 0.048 0.000 1.037 3 V CA -0.478 61.846 62.300 0.041 0.000 0.900 3 V CB 1.266 33.113 31.823 0.040 0.000 0.983 3 V HN 0.534 nan 8.190 nan 0.000 0.459 4 M N 5.045 124.677 119.600 0.052 0.000 2.114 4 M HA 0.436 4.925 4.480 0.013 0.000 0.332 4 M C -0.216 176.132 176.300 0.081 0.000 1.014 4 M CA -0.322 55.013 55.300 0.059 0.000 0.956 4 M CB 1.239 33.863 32.600 0.039 0.000 1.551 4 M HN 0.668 nan 8.290 nan 0.000 0.427 5 T N 1.387 115.993 114.554 0.086 0.000 2.824 5 T HA 0.688 5.046 4.350 0.013 0.000 0.282 5 T C -0.257 174.510 174.700 0.112 0.000 0.993 5 T CA -0.898 61.258 62.100 0.094 0.000 0.967 5 T CB 2.095 71.010 68.868 0.078 0.000 0.960 5 T HN 0.576 nan 8.240 nan 0.000 0.441 6 Q N 1.192 121.066 119.800 0.123 0.000 2.306 6 Q HA 0.751 5.099 4.340 0.013 0.000 0.265 6 Q C -0.751 175.325 176.000 0.127 0.000 1.022 6 Q CA -0.943 54.952 55.803 0.153 0.000 0.853 6 Q CB 2.260 31.108 28.738 0.183 0.000 1.327 6 Q HN 0.705 nan 8.270 nan 0.000 0.449 7 S N 1.224 117.004 115.700 0.134 0.000 2.546 7 S HA 0.617 5.095 4.470 0.013 0.000 0.274 7 S C -2.663 171.993 174.600 0.094 0.000 1.121 7 S CA -1.480 56.779 58.200 0.098 0.000 0.887 7 S CB 1.439 64.687 63.200 0.080 0.000 1.094 7 S HN 0.350 nan 8.310 nan 0.000 0.474 8 P HA 0.214 nan 4.420 nan 0.000 0.274 8 P C 0.614 177.953 177.300 0.065 0.000 1.256 8 P CA -0.251 62.884 63.100 0.057 0.000 0.795 8 P CB 0.695 32.421 31.700 0.042 0.000 1.038 9 S N 0.176 115.909 115.700 0.055 0.000 2.368 9 S HA -0.048 4.430 4.470 0.013 0.000 0.225 9 S C 0.764 175.394 174.600 0.050 0.000 1.030 9 S CA 1.457 59.689 58.200 0.052 0.000 0.999 9 S CB -0.557 62.669 63.200 0.043 0.000 0.844 9 S HN 0.775 nan 8.310 nan 0.000 0.459 10 S N -0.200 115.529 115.700 0.048 0.000 2.547 10 S HA 0.674 5.152 4.470 0.013 0.000 0.270 10 S C -0.976 173.653 174.600 0.048 0.000 1.150 10 S CA -0.839 57.391 58.200 0.051 0.000 0.850 10 S CB 1.515 64.743 63.200 0.046 0.000 1.118 10 S HN 0.795 nan 8.310 nan 0.000 0.461 11 L N -1.367 119.887 121.223 0.053 0.000 2.491 11 L HA 1.083 5.431 4.340 0.013 0.000 0.254 11 L C -1.175 175.726 176.870 0.053 0.000 1.048 11 L CA -1.354 53.512 54.840 0.044 0.000 0.855 11 L CB 1.484 43.560 42.059 0.029 0.000 1.466 11 L HN 1.117 nan 8.230 nan 0.000 0.409 12 A N 1.311 124.160 122.820 0.048 0.000 2.385 12 A HA 0.821 5.149 4.320 0.013 0.000 0.290 12 A C -1.188 176.419 177.584 0.039 0.000 1.094 12 A CA -0.511 51.562 52.037 0.059 0.000 0.729 12 A CB 1.592 20.642 19.000 0.083 0.000 1.194 12 A HN 0.547 nan 8.150 nan 0.000 0.442 13 V N 1.550 121.480 119.914 0.026 0.000 2.789 13 V HA 0.495 4.623 4.120 0.013 0.000 0.311 13 V C 0.355 176.445 176.094 -0.007 0.000 1.073 13 V CA -0.654 61.648 62.300 0.003 0.000 0.921 13 V CB 2.333 34.145 31.823 -0.018 0.000 1.009 13 V HN 0.882 nan 8.190 nan 0.000 0.426 14 S N 2.723 118.414 115.700 -0.016 0.000 2.548 14 S HA 0.528 5.006 4.470 0.013 0.000 0.277 14 S C 0.535 175.111 174.600 -0.041 0.000 1.315 14 S CA -0.166 58.016 58.200 -0.030 0.000 1.050 14 S CB 1.245 64.430 63.200 -0.025 0.000 0.918 14 S HN 1.154 nan 8.310 nan 0.000 0.497 15 A N 2.241 125.031 122.820 -0.049 0.000 2.580 15 A HA 0.433 4.761 4.320 0.013 0.000 0.244 15 A C 1.530 179.084 177.584 -0.049 0.000 1.045 15 A CA 0.578 52.585 52.037 -0.050 0.000 0.761 15 A CB -1.048 17.921 19.000 -0.052 0.000 0.962 15 A HN 1.667 nan 8.150 nan 0.000 0.512 16 G N 2.016 110.782 108.800 -0.056 0.000 2.307 16 G HA2 -0.161 3.807 3.960 0.013 0.000 0.210 16 G HA3 -0.161 3.807 3.960 0.013 0.000 0.210 16 G C 0.173 175.035 174.900 -0.062 0.000 1.005 16 G CA 0.295 45.361 45.100 -0.056 0.000 0.634 16 G HN 0.828 nan 8.290 nan 0.000 0.496 17 E N 0.915 121.079 120.200 -0.060 0.000 2.371 17 E HA 0.551 4.909 4.350 0.013 0.000 0.257 17 E C 0.493 177.043 176.600 -0.085 0.000 1.134 17 E CA -0.352 56.011 56.400 -0.062 0.000 0.919 17 E CB 0.747 30.418 29.700 -0.048 0.000 1.025 17 E HN 0.296 nan 8.360 nan 0.000 0.438 18 K N 0.889 121.238 120.400 -0.084 0.000 2.185 18 K HA 0.310 4.638 4.320 0.013 0.000 0.271 18 K C -1.173 175.362 176.600 -0.108 0.000 1.013 18 K CA -0.342 55.881 56.287 -0.107 0.000 0.943 18 K CB 0.710 33.154 32.500 -0.093 0.000 0.998 18 K HN 0.221 nan 8.250 nan 0.000 0.468 19 V N 2.369 122.197 119.914 -0.145 0.000 2.735 19 V HA 0.379 4.507 4.120 0.013 0.000 0.310 19 V C -0.764 175.230 176.094 -0.166 0.000 1.061 19 V CA -0.706 61.508 62.300 -0.144 0.000 0.913 19 V CB 2.274 33.996 31.823 -0.168 0.000 1.005 19 V HN 0.906 nan 8.190 nan 0.000 0.428 20 T N 6.029 120.505 114.554 -0.130 0.000 2.921 20 T HA 0.689 5.047 4.350 0.013 0.000 0.297 20 T C -0.589 174.054 174.700 -0.095 0.000 1.013 20 T CA -0.507 61.516 62.100 -0.129 0.000 0.990 20 T CB 1.385 70.200 68.868 -0.087 0.000 1.023 20 T HN 0.740 nan 8.240 nan 0.000 0.447 21 M N 0.351 119.887 119.600 -0.107 0.000 2.619 21 M HA 0.825 5.313 4.480 0.013 0.000 0.297 21 M C -0.957 175.404 176.300 0.101 0.000 1.229 21 M CA -0.872 54.423 55.300 -0.009 0.000 0.860 21 M CB 2.284 34.879 32.600 -0.007 0.000 1.741 21 M HN 0.300 nan 8.290 nan 0.000 0.462 22 S N 0.784 116.592 115.700 0.179 0.000 2.549 22 S HA 0.707 5.185 4.470 0.013 0.000 0.297 22 S C -1.335 173.467 174.600 0.336 0.000 1.115 22 S CA -0.637 57.703 58.200 0.235 0.000 1.059 22 S CB 1.614 64.900 63.200 0.143 0.000 1.046 22 S HN 0.780 nan 8.310 nan 0.000 0.506 23 c N 4.219 123.041 118.600 0.369 0.000 2.505 23 c HA 0.618 5.196 4.570 0.013 0.000 0.342 23 c C -1.203 173.051 174.090 0.272 0.000 1.121 23 c CA -0.709 55.790 56.329 0.284 0.000 1.306 23 c CB -0.293 42.318 42.510 0.168 0.000 1.897 23 c HN 0.944 nan 8.230 nan 0.000 0.446 24 K N 3.592 124.104 120.400 0.185 0.000 2.259 24 K HA 0.713 5.041 4.320 0.013 0.000 0.252 24 K C -0.447 176.239 176.600 0.143 0.000 0.936 24 K CA -0.206 56.178 56.287 0.162 0.000 0.810 24 K CB 2.161 34.719 32.500 0.097 0.000 1.143 24 K HN 0.779 nan 8.250 nan 0.000 0.427 25 S N -0.483 115.310 115.700 0.155 0.000 2.501 25 S HA 0.139 4.617 4.470 0.013 0.000 0.301 25 S C 0.708 175.349 174.600 0.069 0.000 1.096 25 S CA -0.853 57.413 58.200 0.111 0.000 1.063 25 S CB 1.619 64.903 63.200 0.139 0.000 1.042 25 S HN 0.608 nan 8.310 nan 0.000 0.494 26 S N 1.585 117.315 115.700 0.050 0.000 2.653 26 S HA -0.050 4.428 4.470 0.013 0.000 0.233 26 S C 1.418 176.031 174.600 0.023 0.000 0.970 26 S CA 0.511 58.731 58.200 0.034 0.000 0.947 26 S CB -0.847 62.372 63.200 0.032 0.000 0.771 26 S HN 0.989 nan 8.310 nan 0.000 0.538 27 R N 0.406 120.946 120.500 0.067 0.000 2.403 27 R HA -0.328 4.020 4.340 0.013 0.000 0.152 27 R C 1.341 177.658 176.300 0.028 0.000 0.891 27 R CA 2.670 58.795 56.100 0.041 0.000 1.875 27 R CB -2.716 27.606 30.300 0.038 0.000 0.955 27 R HN 0.696 nan 8.270 nan 0.000 0.659 28 T N -1.515 113.067 114.554 0.047 0.000 3.081 28 T HA 0.196 4.554 4.350 0.013 0.000 0.255 28 T C 0.720 175.382 174.700 -0.062 0.000 1.113 28 T CA 0.598 62.694 62.100 -0.008 0.000 1.082 28 T CB -0.124 68.754 68.868 0.017 0.000 0.939 28 T HN 0.551 nan 8.240 nan 0.000 0.506 29 R N 0.568 121.059 120.500 -0.014 0.000 3.758 29 R HA -0.143 4.205 4.340 0.013 0.000 0.299 29 R C -0.569 175.678 176.300 -0.088 0.000 1.182 29 R CA 0.786 56.865 56.100 -0.034 0.000 0.809 29 R CB -2.055 28.217 30.300 -0.047 0.000 1.249 29 R HN 0.506 nan 8.270 nan 0.000 0.497 30 K N 0.639 120.967 120.400 -0.120 0.000 2.221 30 K HA 0.397 4.725 4.320 0.013 0.000 0.243 30 K C -0.386 176.106 176.600 -0.180 0.000 0.968 30 K CA -0.839 55.267 56.287 -0.301 0.000 0.846 30 K CB 1.230 33.298 32.500 -0.719 0.000 1.141 30 K HN 0.028 nan 8.250 nan 0.000 0.434 31 N N 1.021 119.612 118.700 -0.181 0.000 2.417 31 N HA 0.214 4.962 4.740 0.013 0.000 0.274 31 N C -1.543 173.909 175.510 -0.097 0.000 0.987 31 N CA -0.521 52.541 53.050 0.022 0.000 0.912 31 N CB 0.820 39.463 38.487 0.260 0.000 1.177 31 N HN 0.374 nan 8.380 nan 0.000 0.490 32 Y N 3.128 123.546 120.300 0.196 0.000 2.636 32 Y HA 0.319 4.877 4.550 0.013 0.000 0.341 32 Y C -0.179 175.720 175.900 -0.002 0.000 1.169 32 Y CA -0.352 57.869 58.100 0.201 0.000 1.498 32 Y CB 0.273 38.897 38.460 0.274 0.000 1.362 32 Y HN 0.256 nan 8.280 nan 0.000 0.494 33 L N 2.339 123.530 121.223 -0.055 0.000 2.493 33 L HA 0.862 5.210 4.340 0.013 0.000 0.265 33 L C -1.429 175.312 176.870 -0.215 0.000 0.954 33 L CA -0.476 54.174 54.840 -0.316 0.000 0.844 33 L CB 1.822 43.356 42.059 -0.875 0.000 1.302 33 L HN 0.442 nan 8.230 nan 0.000 0.405 34 A N 3.665 126.338 122.820 -0.245 0.000 2.423 34 A HA 0.857 5.185 4.320 0.013 0.000 0.304 34 A C -2.239 175.149 177.584 -0.326 0.000 1.104 34 A CA -0.505 51.424 52.037 -0.180 0.000 0.757 34 A CB 1.329 20.262 19.000 -0.111 0.000 1.313 34 A HN 0.701 nan 8.150 nan 0.000 0.423 35 W N -0.169 121.040 121.300 -0.152 0.000 2.632 35 W HA 0.673 5.341 4.660 0.013 0.000 0.328 35 W C -1.279 175.122 176.519 -0.196 0.000 1.044 35 W CA 0.090 57.432 57.345 -0.006 0.000 1.225 35 W CB 1.552 31.044 29.460 0.054 0.000 1.396 35 W HN 0.591 nan 8.180 nan 0.000 0.499 36 Y N 1.206 121.787 120.300 0.468 0.000 2.446 36 Y HA 0.363 4.921 4.550 0.013 0.000 0.345 36 Y C -0.044 176.032 175.900 0.293 0.000 0.984 36 Y CA -1.377 56.921 58.100 0.329 0.000 1.058 36 Y CB 2.083 40.724 38.460 0.302 0.000 1.220 36 Y HN 0.296 nan 8.280 nan 0.000 0.455 37 Q N 2.751 122.700 119.800 0.248 0.000 2.293 37 Q HA 0.368 4.716 4.340 0.013 0.000 0.261 37 Q C -1.419 174.561 176.000 -0.033 0.000 0.960 37 Q CA -0.829 54.946 55.803 -0.047 0.000 0.882 37 Q CB 1.614 30.293 28.738 -0.099 0.000 1.275 37 Q HN 0.810 nan 8.270 nan 0.000 0.445 38 Q N 4.009 123.732 119.800 -0.129 0.000 2.464 38 Q HA 0.290 4.638 4.340 0.013 0.000 0.256 38 Q C -1.224 174.713 176.000 -0.105 0.000 1.020 38 Q CA -0.459 55.316 55.803 -0.047 0.000 0.716 38 Q CB 1.087 29.870 28.738 0.075 0.000 1.230 38 Q HN 0.513 nan 8.270 nan 0.000 0.494 39 K N 3.401 123.750 120.400 -0.084 0.000 2.276 39 K HA 0.238 4.566 4.320 0.013 0.000 0.259 39 K C -2.236 174.341 176.600 -0.039 0.000 1.001 39 K CA -1.508 54.740 56.287 -0.065 0.000 0.927 39 K CB 0.137 32.612 32.500 -0.042 0.000 0.969 39 K HN 0.447 nan 8.250 nan 0.000 0.490 40 P HA -0.114 nan 4.420 nan 0.000 0.262 40 P C 0.403 177.694 177.300 -0.014 0.000 1.182 40 P CA 0.741 63.832 63.100 -0.015 0.000 0.761 40 P CB 0.224 31.916 31.700 -0.013 0.000 0.795 41 G N 2.035 110.830 108.800 -0.009 0.000 2.225 41 G HA2 -0.245 3.723 3.960 0.013 0.000 0.267 41 G HA3 -0.245 3.723 3.960 0.013 0.000 0.267 41 G C -0.099 174.791 174.900 -0.017 0.000 1.024 41 G CA 0.014 45.107 45.100 -0.011 0.000 0.784 41 G HN 0.663 nan 8.290 nan 0.000 0.507 42 Q N -0.693 119.095 119.800 -0.019 0.000 2.451 42 Q HA 0.606 4.954 4.340 0.013 0.000 0.281 42 Q C -0.214 175.771 176.000 -0.025 0.000 1.099 42 Q CA -0.768 55.022 55.803 -0.021 0.000 0.806 42 Q CB 1.847 30.573 28.738 -0.021 0.000 1.419 42 Q HN 0.202 nan 8.270 nan 0.000 0.427 43 S N 2.061 117.745 115.700 -0.027 0.000 2.585 43 S HA 0.248 4.726 4.470 0.013 0.000 0.273 43 S C -2.179 172.409 174.600 -0.020 0.000 1.339 43 S CA -0.808 57.371 58.200 -0.035 0.000 1.028 43 S CB 0.068 63.250 63.200 -0.030 0.000 0.906 43 S HN 0.334 nan 8.310 nan 0.000 0.528 44 P HA 0.144 nan 4.420 nan 0.000 0.270 44 P C -0.613 176.741 177.300 0.091 0.000 1.227 44 P CA -0.106 63.008 63.100 0.023 0.000 0.788 44 P CB 0.395 32.050 31.700 -0.074 0.000 0.926 45 K N 1.701 122.203 120.400 0.169 0.000 2.513 45 K HA 0.385 4.713 4.320 0.013 0.000 0.251 45 K C -1.358 175.352 176.600 0.183 0.000 0.939 45 K CA -0.927 55.441 56.287 0.136 0.000 0.793 45 K CB 1.121 33.641 32.500 0.034 0.000 1.241 45 K HN 0.213 nan 8.250 nan 0.000 0.431 46 L N 5.368 126.664 121.223 0.122 0.000 2.416 46 L HA 0.188 4.536 4.340 0.013 0.000 0.272 46 L C -0.066 176.747 176.870 -0.095 0.000 1.161 46 L CA 0.535 55.322 54.840 -0.088 0.000 0.845 46 L CB 0.581 42.589 42.059 -0.086 0.000 1.119 46 L HN 0.893 nan 8.230 nan 0.000 0.464 47 L N 4.555 125.704 121.223 -0.124 0.000 2.590 47 L HA 0.333 4.681 4.340 0.013 0.000 0.181 47 L C -0.159 176.701 176.870 -0.017 0.000 1.134 47 L CA -0.109 54.680 54.840 -0.086 0.000 0.850 47 L CB 0.121 42.142 42.059 -0.063 0.000 1.172 47 L HN 0.415 nan 8.230 nan 0.000 0.498 48 I N -0.152 120.444 120.570 0.044 0.000 2.785 48 I HA 0.384 4.562 4.170 0.013 0.000 0.302 48 I C -0.830 175.334 176.117 0.078 0.000 1.069 48 I CA -0.600 60.735 61.300 0.059 0.000 1.045 48 I CB 1.776 39.888 38.000 0.186 0.000 1.236 48 I HN -0.020 nan 8.210 nan 0.000 0.429 49 F N 0.739 120.634 119.950 -0.092 0.000 2.650 49 F HA 0.665 5.200 4.527 0.013 0.000 0.320 49 F C -0.697 175.086 175.800 -0.028 0.000 1.091 49 F CA -1.046 56.852 58.000 -0.170 0.000 0.962 49 F CB 0.814 39.590 39.000 -0.374 0.000 1.363 49 F HN 0.501 nan 8.300 nan 0.000 0.482 50 W N 1.335 122.655 121.300 0.033 0.000 4.233 50 W HA -0.244 4.425 4.660 0.014 0.000 0.328 50 W C 1.144 177.586 176.519 -0.129 0.000 1.212 50 W CA 2.268 59.529 57.345 -0.139 0.000 0.752 50 W CB -1.929 27.427 29.460 -0.173 0.000 2.277 50 W HN 1.706 nan 8.180 nan 0.000 1.465 51 A N -2.413 120.469 122.820 0.103 0.000 2.624 51 A HA -0.397 3.931 4.320 0.013 0.000 0.235 51 A C 1.623 179.323 177.584 0.193 0.000 0.588 51 A CA 3.732 55.855 52.037 0.142 0.000 1.172 51 A CB -2.031 17.096 19.000 0.212 0.000 1.370 51 A HN 1.405 nan 8.150 nan 0.000 0.695 52 S N -2.379 113.379 115.700 0.096 0.000 2.787 52 S HA 0.402 4.880 4.470 0.013 0.000 0.255 52 S C 0.296 174.864 174.600 -0.054 0.000 1.051 52 S CA 0.949 59.177 58.200 0.046 0.000 1.124 52 S CB 0.167 63.402 63.200 0.059 0.000 1.104 52 S HN 0.919 nan 8.310 nan 0.000 0.623 53 T N 3.632 118.074 114.554 -0.186 0.000 2.782 53 T HA 0.351 4.709 4.350 0.013 0.000 0.298 53 T C 0.000 174.402 174.700 -0.497 0.000 0.944 53 T CA -0.309 61.554 62.100 -0.396 0.000 1.001 53 T CB 0.430 68.896 68.868 -0.670 0.000 0.932 53 T HN 0.338 nan 8.240 nan 0.000 0.524 54 R N 2.299 122.670 120.500 -0.216 0.000 2.697 54 R HA 0.043 4.391 4.340 0.013 0.000 0.265 54 R C 0.514 176.768 176.300 -0.078 0.000 1.009 54 R CA -0.112 55.923 56.100 -0.108 0.000 1.099 54 R CB 0.405 30.686 30.300 -0.030 0.000 0.965 54 R HN 0.546 nan 8.270 nan 0.000 0.428 55 E N 1.954 122.169 120.200 0.025 0.000 2.301 55 E HA 0.059 4.417 4.350 0.013 0.000 0.275 55 E C -0.854 175.784 176.600 0.062 0.000 1.030 55 E CA -0.246 56.230 56.400 0.126 0.000 0.852 55 E CB 1.315 31.077 29.700 0.104 0.000 1.060 55 E HN 0.475 nan 8.360 nan 0.000 0.401 56 S N 2.973 118.716 115.700 0.073 0.000 2.573 56 S HA 0.277 4.755 4.470 0.013 0.000 0.297 56 S C 1.218 175.831 174.600 0.022 0.000 1.280 56 S CA 1.208 59.433 58.200 0.041 0.000 1.061 56 S CB -0.494 62.727 63.200 0.035 0.000 0.812 56 S HN 1.136 nan 8.310 nan 0.000 0.500 57 G N 2.946 111.757 108.800 0.019 0.000 2.320 57 G HA2 -0.265 3.703 3.960 0.013 0.000 0.242 57 G HA3 -0.265 3.703 3.960 0.013 0.000 0.242 57 G C 0.235 175.142 174.900 0.011 0.000 1.033 57 G CA 0.074 45.182 45.100 0.013 0.000 0.620 57 G HN 1.186 nan 8.290 nan 0.000 0.517 58 V N 4.709 124.624 119.914 0.002 0.000 2.493 58 V HA 0.311 4.439 4.120 0.013 0.000 0.292 58 V C -0.905 175.226 176.094 0.061 0.000 1.016 58 V CA -0.550 61.741 62.300 -0.015 0.000 1.097 58 V CB 0.717 32.507 31.823 -0.055 0.000 0.947 58 V HN 0.382 nan 8.190 nan 0.000 0.479 59 P HA 0.019 nan 4.420 nan 0.000 0.265 59 P C 0.264 177.707 177.300 0.238 0.000 1.193 59 P CA 0.008 63.220 63.100 0.188 0.000 0.765 59 P CB 0.576 32.435 31.700 0.265 0.000 0.823 60 D N 3.492 123.963 120.400 0.118 0.000 2.336 60 D HA -0.102 4.546 4.640 0.013 0.000 0.229 60 D C 1.192 177.508 176.300 0.026 0.000 1.061 60 D CA 0.094 54.141 54.000 0.077 0.000 0.875 60 D CB -0.126 40.694 40.800 0.033 0.000 0.904 60 D HN 0.484 nan 8.370 nan 0.000 0.525 61 R N -0.304 120.187 120.500 -0.015 0.000 2.280 61 R HA 0.035 4.383 4.340 0.013 0.000 0.207 61 R C -0.055 176.043 176.300 -0.336 0.000 1.043 61 R CA 0.078 56.064 56.100 -0.189 0.000 1.006 61 R CB -0.585 29.553 30.300 -0.270 0.000 0.885 61 R HN -0.025 nan 8.270 nan 0.000 0.467 62 F N 1.913 121.817 119.950 -0.077 0.000 2.404 62 F HA 0.301 4.836 4.527 0.013 0.000 0.358 62 F C -0.076 175.651 175.800 -0.123 0.000 1.120 62 F CA -0.237 57.695 58.000 -0.113 0.000 1.144 62 F CB 1.806 40.760 39.000 -0.076 0.000 1.133 62 F HN -0.142 nan 8.300 nan 0.000 0.495 63 T N 2.035 116.566 114.554 -0.039 0.000 2.879 63 T HA 0.618 4.976 4.350 0.013 0.000 0.290 63 T C 0.065 174.686 174.700 -0.132 0.000 0.993 63 T CA -0.950 61.111 62.100 -0.064 0.000 0.975 63 T CB 1.628 70.453 68.868 -0.072 0.000 0.981 63 T HN 0.738 nan 8.240 nan 0.000 0.439 64 G N 1.310 110.060 108.800 -0.082 0.000 2.389 64 G HA2 0.680 4.648 3.960 0.013 0.000 0.328 64 G HA3 0.680 4.648 3.960 0.013 0.000 0.328 64 G C -0.824 174.118 174.900 0.070 0.000 1.133 64 G CA -0.532 44.536 45.100 -0.053 0.000 0.891 64 G HN 0.730 nan 8.290 nan 0.000 0.485 65 S N -1.437 114.360 115.700 0.162 0.000 2.671 65 S HA 0.958 5.436 4.470 0.013 0.000 0.277 65 S C 0.094 174.872 174.600 0.296 0.000 1.165 65 S CA 0.076 58.375 58.200 0.166 0.000 0.822 65 S CB 1.701 64.942 63.200 0.068 0.000 1.150 65 S HN 2.207 nan 8.310 nan 0.000 0.479 66 G N 0.375 109.280 108.800 0.176 0.000 2.384 66 G HA2 0.377 4.345 3.960 0.013 0.000 0.668 66 G HA3 0.377 4.345 3.960 0.013 0.000 0.668 66 G C -0.846 174.022 174.900 -0.052 0.000 1.280 66 G CA -0.042 45.072 45.100 0.023 0.000 0.992 66 G HN 1.430 nan 8.290 nan 0.000 0.512 67 S N -1.239 114.134 115.700 -0.545 0.000 2.578 67 S HA 0.698 5.176 4.470 0.013 0.000 0.285 67 S C 0.957 175.258 174.600 -0.498 0.000 1.126 67 S CA 1.350 59.375 58.200 -0.292 0.000 0.878 67 S CB 0.808 63.951 63.200 -0.095 0.000 1.091 67 S HN 3.032 nan 8.310 nan 0.000 0.450 68 G N 3.155 111.852 108.800 -0.171 0.000 4.026 68 G HA2 -0.341 3.627 3.960 0.013 0.000 0.309 68 G HA3 -0.341 3.627 3.960 0.013 0.000 0.309 68 G C 0.879 175.725 174.900 -0.091 0.000 1.411 68 G CA 1.432 46.465 45.100 -0.112 0.000 1.037 68 G HN 2.060 nan 8.290 nan 0.000 0.687 69 T N -2.458 111.950 114.554 -0.244 0.000 3.058 69 T HA 0.479 4.837 4.350 0.013 0.000 0.278 69 T C -0.013 174.584 174.700 -0.172 0.000 0.974 69 T CA 1.177 63.230 62.100 -0.078 0.000 0.893 69 T CB 0.973 69.820 68.868 -0.036 0.000 1.138 69 T HN 0.655 nan 8.240 nan 0.000 0.529 70 D N 0.418 120.498 120.400 -0.533 0.000 2.471 70 D HA 0.589 5.237 4.640 0.013 0.000 0.245 70 D C -1.194 174.754 176.300 -0.587 0.000 1.116 70 D CA -0.568 53.220 54.000 -0.352 0.000 0.853 70 D CB 0.715 41.391 40.800 -0.207 0.000 1.123 70 D HN 0.172 nan 8.370 nan 0.000 0.540 71 F N 1.013 121.040 119.950 0.127 0.000 2.631 71 F HA 0.727 5.262 4.527 0.014 0.000 0.328 71 F C 0.416 176.394 175.800 0.296 0.000 1.067 71 F CA -0.721 57.406 58.000 0.212 0.000 0.969 71 F CB 2.580 41.731 39.000 0.250 0.000 1.332 71 F HN 0.014 nan 8.300 nan 0.000 0.490 72 T N 1.640 116.519 114.554 0.541 0.000 2.932 72 T HA 0.528 4.886 4.350 0.013 0.000 0.318 72 T C -2.131 172.529 174.700 -0.068 0.000 1.265 72 T CA -0.487 61.764 62.100 0.252 0.000 1.036 72 T CB 2.036 70.958 68.868 0.091 0.000 1.209 72 T HN 0.483 nan 8.240 nan 0.000 0.484 73 L N 2.580 123.496 121.223 -0.511 0.000 2.349 73 L HA 0.743 5.091 4.340 0.013 0.000 0.278 73 L C -0.601 175.981 176.870 -0.479 0.000 0.996 73 L CA 0.099 54.427 54.840 -0.853 0.000 0.825 73 L CB 1.833 42.864 42.059 -1.713 0.000 1.243 73 L HN 0.652 nan 8.230 nan 0.000 0.412 74 T N 6.377 120.723 114.554 -0.348 0.000 2.797 74 T HA 0.606 4.964 4.350 0.013 0.000 0.279 74 T C -0.171 174.337 174.700 -0.319 0.000 0.991 74 T CA -0.081 61.855 62.100 -0.273 0.000 0.979 74 T CB 0.864 69.620 68.868 -0.186 0.000 0.943 74 T HN 0.419 nan 8.240 nan 0.000 0.444 75 I N 3.444 123.803 120.570 -0.353 0.000 2.405 75 I HA 0.250 4.428 4.170 0.013 0.000 0.280 75 I C 0.720 176.638 176.117 -0.332 0.000 1.027 75 I CA -0.761 60.258 61.300 -0.468 0.000 1.161 75 I CB 1.031 38.709 38.000 -0.535 0.000 1.300 75 I HN 0.618 nan 8.210 nan 0.000 0.463 76 S N 3.260 118.785 115.700 -0.291 0.000 2.576 76 S HA 0.262 4.740 4.470 0.013 0.000 0.276 76 S C 0.482 174.959 174.600 -0.205 0.000 1.339 76 S CA -0.578 57.501 58.200 -0.202 0.000 1.039 76 S CB 1.066 64.172 63.200 -0.156 0.000 0.902 76 S HN 0.656 nan 8.310 nan 0.000 0.516 77 S N 0.377 115.988 115.700 -0.147 0.000 3.267 77 S HA -0.110 4.368 4.470 0.013 0.000 0.389 77 S C 0.094 174.607 174.600 -0.147 0.000 0.863 77 S CA 0.113 58.239 58.200 -0.124 0.000 1.354 77 S CB -1.618 61.521 63.200 -0.101 0.000 1.008 77 S HN 0.834 nan 8.310 nan 0.000 0.602 78 V N 3.896 123.730 119.914 -0.133 0.000 2.585 78 V HA 0.058 4.186 4.120 0.013 0.000 0.296 78 V C 0.911 176.961 176.094 -0.072 0.000 1.035 78 V CA 0.530 62.760 62.300 -0.118 0.000 1.084 78 V CB 1.118 32.888 31.823 -0.089 0.000 0.953 78 V HN 0.694 nan 8.190 nan 0.000 0.483 79 Q N 2.730 122.502 119.800 -0.048 0.000 2.215 79 Q HA 0.550 4.898 4.340 0.013 0.000 0.256 79 Q C 1.186 177.185 176.000 -0.001 0.000 0.972 79 Q CA -0.205 55.586 55.803 -0.020 0.000 0.889 79 Q CB 1.724 30.461 28.738 -0.001 0.000 1.281 79 Q HN 0.799 nan 8.270 nan 0.000 0.456 80 A N 1.440 124.251 122.820 -0.014 0.000 1.978 80 A HA -0.209 4.119 4.320 0.013 0.000 0.220 80 A C 1.507 179.092 177.584 0.001 0.000 1.170 80 A CA 1.769 53.793 52.037 -0.022 0.000 0.636 80 A CB -0.348 18.625 19.000 -0.044 0.000 0.810 80 A HN 0.802 nan 8.150 nan 0.000 0.448 81 E N 0.202 120.415 120.200 0.022 0.000 2.511 81 E HA -0.119 4.239 4.350 0.013 0.000 0.196 81 E C 0.029 176.682 176.600 0.089 0.000 1.066 81 E CA 0.825 57.248 56.400 0.039 0.000 0.871 81 E CB -0.415 29.309 29.700 0.040 0.000 0.863 81 E HN 0.547 nan 8.360 nan 0.000 0.520 82 D N 1.144 121.619 120.400 0.125 0.000 2.347 82 D HA -0.003 4.645 4.640 0.013 0.000 0.213 82 D C 0.789 177.222 176.300 0.221 0.000 0.985 82 D CA -0.041 54.104 54.000 0.242 0.000 0.879 82 D CB -0.155 40.780 40.800 0.226 0.000 0.919 82 D HN 0.165 nan 8.370 nan 0.000 0.526 83 L N 1.015 122.303 121.223 0.108 0.000 2.700 83 L HA 0.190 4.538 4.340 0.013 0.000 0.276 83 L C -0.129 176.752 176.870 0.018 0.000 1.200 83 L CA 0.357 55.237 54.840 0.067 0.000 0.951 83 L CB -0.319 41.745 42.059 0.009 0.000 1.226 83 L HN 0.069 nan 8.230 nan 0.000 0.489 84 A N 3.528 126.342 122.820 -0.010 0.000 2.452 84 A HA 0.584 4.912 4.320 0.013 0.000 0.294 84 A C -1.473 175.974 177.584 -0.227 0.000 1.010 84 A CA -0.412 51.514 52.037 -0.186 0.000 0.613 84 A CB 0.378 19.140 19.000 -0.397 0.000 1.363 84 A HN 0.441 nan 8.150 nan 0.000 0.463 85 V N 0.897 120.643 119.914 -0.279 0.000 2.439 85 V HA 0.490 4.619 4.120 0.013 0.000 0.282 85 V C -1.147 174.676 176.094 -0.452 0.000 1.039 85 V CA -0.099 62.030 62.300 -0.284 0.000 0.913 85 V CB 0.835 32.492 31.823 -0.276 0.000 0.983 85 V HN 0.660 nan 8.190 nan 0.000 0.460 86 Y N 4.135 124.354 120.300 -0.135 0.000 2.331 86 Y HA 0.575 5.133 4.550 0.014 0.000 0.338 86 Y C -0.346 175.555 175.900 0.002 0.000 0.976 86 Y CA -0.517 57.621 58.100 0.064 0.000 1.137 86 Y CB 1.115 39.698 38.460 0.206 0.000 1.172 86 Y HN 0.528 nan 8.280 nan 0.000 0.478 87 Y N 2.149 122.719 120.300 0.449 0.000 2.387 87 Y HA 0.506 5.064 4.550 0.013 0.000 0.336 87 Y C 0.471 176.555 175.900 0.307 0.000 1.067 87 Y CA -1.245 57.070 58.100 0.358 0.000 1.114 87 Y CB 1.104 39.738 38.460 0.289 0.000 1.208 87 Y HN 0.713 nan 8.280 nan 0.000 0.458 88 c N 2.041 120.698 118.600 0.095 0.000 2.349 88 c HA 0.852 5.430 4.570 0.013 0.000 0.361 88 c C -0.600 173.434 174.090 -0.094 0.000 1.189 88 c CA -1.066 54.978 56.329 -0.475 0.000 2.155 88 c CB 1.180 43.070 42.510 -1.033 0.000 2.336 88 c HN 0.935 nan 8.230 nan 0.000 0.540 89 K N 1.966 122.226 120.400 -0.234 0.000 2.589 89 K HA 0.296 4.624 4.320 0.013 0.000 0.253 89 K C -1.096 175.349 176.600 -0.258 0.000 0.974 89 K CA 0.026 56.147 56.287 -0.277 0.000 0.835 89 K CB 1.676 33.891 32.500 -0.475 0.000 1.272 89 K HN 1.021 nan 8.250 nan 0.000 0.444 90 Q N 1.439 121.110 119.800 -0.215 0.000 2.340 90 Q HA 0.319 4.667 4.340 0.013 0.000 0.249 90 Q C -0.199 175.759 176.000 -0.069 0.000 0.957 90 Q CA -0.010 55.727 55.803 -0.110 0.000 0.882 90 Q CB 1.460 30.174 28.738 -0.041 0.000 1.235 90 Q HN 0.463 nan 8.270 nan 0.000 0.439 91 S N 1.036 116.769 115.700 0.055 0.000 2.901 91 S HA 0.127 4.605 4.470 0.013 0.000 0.248 91 S C -0.239 174.422 174.600 0.102 0.000 1.021 91 S CA -0.585 57.648 58.200 0.055 0.000 1.090 91 S CB -0.414 62.830 63.200 0.073 0.000 1.039 91 S HN 0.716 nan 8.310 nan 0.000 0.514 92 Y N 2.345 122.646 120.300 0.001 0.000 2.397 92 Y HA 0.402 4.960 4.550 0.013 0.000 0.292 92 Y C 0.518 176.355 175.900 -0.105 0.000 1.115 92 Y CA 0.444 58.505 58.100 -0.065 0.000 1.208 92 Y CB 0.286 38.771 38.460 0.043 0.000 1.046 92 Y HN 0.529 nan 8.280 nan 0.000 0.552 93 N N 1.279 119.984 118.700 0.009 0.000 2.581 93 N HA 0.255 5.003 4.740 0.013 0.000 0.279 93 N C -0.918 174.566 175.510 -0.044 0.000 1.124 93 N CA -0.022 52.987 53.050 -0.069 0.000 0.833 93 N CB 0.748 39.237 38.487 0.005 0.000 1.338 93 N HN 0.343 nan 8.380 nan 0.000 0.533 94 L N 0.483 121.661 121.223 -0.074 0.000 7.212 94 L HA -0.363 3.985 4.340 0.013 0.000 0.055 94 L C -0.516 176.312 176.870 -0.071 0.000 1.466 94 L CA 1.063 55.865 54.840 -0.064 0.000 1.613 94 L CB -0.796 41.233 42.059 -0.049 0.000 2.769 94 L HN 0.614 nan 8.230 nan 0.000 1.110 95 R N -0.895 119.550 120.500 -0.091 0.000 2.725 95 R HA 0.728 5.076 4.340 0.013 0.000 0.277 95 R C -1.251 174.944 176.300 -0.175 0.000 0.987 95 R CA -0.033 55.967 56.100 -0.167 0.000 0.901 95 R CB 2.146 32.297 30.300 -0.248 0.000 1.207 95 R HN 0.670 nan 8.270 nan 0.000 0.463 96 T N -1.250 113.158 114.554 -0.243 0.000 3.105 96 T HA 0.576 4.934 4.350 0.013 0.000 0.321 96 T C -0.884 173.672 174.700 -0.239 0.000 1.135 96 T CA -0.746 61.257 62.100 -0.161 0.000 1.053 96 T CB 0.709 69.549 68.868 -0.046 0.000 1.133 96 T HN 0.189 nan 8.240 nan 0.000 0.463 97 F N 1.290 121.212 119.950 -0.047 0.000 2.377 97 F HA 0.680 5.216 4.527 0.014 0.000 0.328 97 F C 1.469 177.288 175.800 0.031 0.000 1.094 97 F CA -0.060 57.920 58.000 -0.033 0.000 1.093 97 F CB 1.100 40.027 39.000 -0.122 0.000 1.214 97 F HN 0.978 nan 8.300 nan 0.000 0.518 98 G N 0.968 109.943 108.800 0.291 0.000 2.616 98 G HA2 0.231 4.199 3.960 0.013 0.000 0.268 98 G HA3 0.231 4.199 3.960 0.013 0.000 0.268 98 G C 0.498 175.599 174.900 0.335 0.000 1.213 98 G CA -0.616 44.627 45.100 0.238 0.000 0.926 98 G HN 0.519 nan 8.290 nan 0.000 0.523 99 R N -0.121 120.522 120.500 0.238 0.000 2.334 99 R HA 0.250 4.598 4.340 0.013 0.000 0.220 99 R C 1.108 177.514 176.300 0.177 0.000 0.917 99 R CA 0.395 56.633 56.100 0.230 0.000 1.073 99 R CB -0.493 29.892 30.300 0.142 0.000 1.056 99 R HN 1.146 nan 8.270 nan 0.000 0.506 100 G N 0.361 109.220 108.800 0.099 0.000 2.692 100 G HA2 -0.199 3.769 3.960 0.013 0.000 0.686 100 G HA3 -0.199 3.769 3.960 0.013 0.000 0.686 100 G C -0.809 174.067 174.900 -0.040 0.000 1.243 100 G CA -0.776 44.198 45.100 -0.210 0.000 0.782 100 G HN 0.050 nan 8.290 nan 0.000 0.625 101 T N 2.059 116.612 114.554 -0.002 0.000 2.833 101 T HA 0.451 4.809 4.350 0.013 0.000 0.297 101 T C 0.359 175.119 174.700 0.101 0.000 1.015 101 T CA -0.551 61.602 62.100 0.088 0.000 0.963 101 T CB 1.310 70.275 68.868 0.162 0.000 0.955 101 T HN 0.690 nan 8.240 nan 0.000 0.449 102 K N 3.960 124.395 120.400 0.059 0.000 2.338 102 K HA 0.267 4.596 4.320 0.013 0.000 0.290 102 K C -0.447 176.222 176.600 0.115 0.000 1.069 102 K CA -0.706 55.620 56.287 0.065 0.000 0.941 102 K CB 0.255 32.778 32.500 0.037 0.000 1.023 102 K HN 0.319 nan 8.250 nan 0.000 0.477 103 L N 5.200 126.535 121.223 0.187 0.000 2.283 103 L HA 0.227 4.575 4.340 0.013 0.000 0.287 103 L C -0.667 176.278 176.870 0.125 0.000 1.073 103 L CA 0.387 55.336 54.840 0.182 0.000 0.822 103 L CB 0.688 42.938 42.059 0.319 0.000 1.186 103 L HN 0.629 nan 8.230 nan 0.000 0.436 104 E N 5.112 125.369 120.200 0.094 0.000 2.227 104 E HA 0.463 4.821 4.350 0.013 0.000 0.268 104 E C -0.921 175.721 176.600 0.070 0.000 0.990 104 E CA -0.885 55.569 56.400 0.089 0.000 0.856 104 E CB 2.008 31.775 29.700 0.111 0.000 1.159 104 E HN 0.407 nan 8.360 nan 0.000 0.401 105 I N 2.493 123.097 120.570 0.057 0.000 2.354 105 I HA 0.172 4.350 4.170 0.013 0.000 0.286 105 I C 0.072 176.194 176.117 0.009 0.000 1.007 105 I CA -0.742 60.564 61.300 0.010 0.000 1.167 105 I CB 0.872 38.847 38.000 -0.041 0.000 1.320 105 I HN 0.306 nan 8.210 nan 0.000 0.458 106 K N 8.108 128.519 120.400 0.019 0.000 2.322 106 K HA 0.366 4.694 4.320 0.013 0.000 0.283 106 K C -0.145 176.363 176.600 -0.154 0.000 1.042 106 K CA -0.095 56.208 56.287 0.028 0.000 0.958 106 K CB 1.100 33.643 32.500 0.070 0.000 0.984 106 K HN 0.808 nan 8.250 nan 0.000 0.473 107 R N 1.207 121.451 120.500 -0.426 0.000 2.831 107 R HA 0.655 5.003 4.340 0.013 0.000 0.266 107 R C -1.046 175.041 176.300 -0.355 0.000 1.051 107 R CA -1.010 54.820 56.100 -0.450 0.000 0.943 107 R CB 0.517 30.483 30.300 -0.558 0.000 1.228 107 R HN 0.378 nan 8.270 nan 0.000 0.467 108 A N 0.999 123.718 122.820 -0.168 0.000 2.445 108 A HA 0.200 4.528 4.320 0.013 0.000 0.242 108 A C -0.535 177.115 177.584 0.110 0.000 1.075 108 A CA -0.260 51.776 52.037 -0.002 0.000 0.777 108 A CB -0.096 18.907 19.000 0.005 0.000 1.013 108 A HN 0.679 nan 8.150 nan 0.000 0.493 109 D N 0.504 121.045 120.400 0.235 0.000 2.472 109 D HA 0.402 5.050 4.640 0.013 0.000 0.237 109 D C 0.158 176.627 176.300 0.282 0.000 1.141 109 D CA 1.534 55.745 54.000 0.352 0.000 0.875 109 D CB 0.843 41.800 40.800 0.261 0.000 1.192 109 D HN 0.747 nan 8.370 nan 0.000 0.450 110 A N 1.049 124.087 122.820 0.363 0.000 2.455 110 A HA 0.675 5.003 4.320 0.013 0.000 0.300 110 A C -0.589 177.159 177.584 0.272 0.000 1.040 110 A CA -0.700 51.491 52.037 0.257 0.000 0.697 110 A CB 1.586 20.707 19.000 0.201 0.000 1.265 110 A HN 0.528 nan 8.150 nan 0.000 0.407 111 A N 3.740 126.681 122.820 0.201 0.000 2.363 111 A HA 0.731 5.059 4.320 0.013 0.000 0.270 111 A C -2.272 175.389 177.584 0.128 0.000 1.121 111 A CA -1.471 50.665 52.037 0.164 0.000 0.800 111 A CB -0.287 18.794 19.000 0.134 0.000 1.052 111 A HN 0.604 nan 8.150 nan 0.000 0.493 112 P HA 0.101 nan 4.420 nan 0.000 0.268 112 P C -0.395 176.956 177.300 0.086 0.000 1.205 112 P CA 0.261 63.427 63.100 0.110 0.000 0.771 112 P CB 0.404 32.034 31.700 -0.116 0.000 0.858 113 T N 2.658 117.281 114.554 0.115 0.000 2.727 113 T HA 0.259 4.617 4.350 0.013 0.000 0.298 113 T C 0.385 175.137 174.700 0.086 0.000 0.942 113 T CA -0.316 61.835 62.100 0.085 0.000 0.997 113 T CB 0.173 69.094 68.868 0.088 0.000 0.917 113 T HN 0.088 nan 8.240 nan 0.000 0.487 114 V N 3.667 123.608 119.914 0.044 0.000 2.567 114 V HA 0.597 4.725 4.120 0.013 0.000 0.289 114 V C 0.227 176.320 176.094 -0.002 0.000 1.049 114 V CA -0.502 61.814 62.300 0.026 0.000 0.969 114 V CB 1.602 33.416 31.823 -0.015 0.000 0.995 114 V HN 0.954 nan 8.190 nan 0.000 0.471 115 S N 4.305 119.995 115.700 -0.017 0.000 2.572 115 S HA 0.631 5.109 4.470 0.013 0.000 0.274 115 S C -0.778 173.600 174.600 -0.371 0.000 1.150 115 S CA -0.399 57.687 58.200 -0.190 0.000 0.944 115 S CB 1.849 64.990 63.200 -0.099 0.000 1.071 115 S HN 0.658 nan 8.310 nan 0.000 0.479 116 I N 2.591 122.831 120.570 -0.550 0.000 2.603 116 I HA 0.681 4.859 4.170 0.013 0.000 0.300 116 I C -1.858 173.805 176.117 -0.756 0.000 1.017 116 I CA -1.115 59.899 61.300 -0.476 0.000 1.098 116 I CB 1.038 38.894 38.000 -0.240 0.000 1.279 116 I HN 0.598 nan 8.210 nan 0.000 0.437 117 F N 6.638 126.475 119.950 -0.188 0.000 2.536 117 F HA 0.511 5.037 4.527 -0.002 0.000 0.322 117 F C -2.297 173.432 175.800 -0.118 0.000 1.144 117 F CA -2.161 55.743 58.000 -0.159 0.000 0.924 117 F CB 1.268 40.132 39.000 -0.227 0.000 1.181 117 F HN 0.238 nan 8.300 nan 0.000 0.438 118 P HA 0.175 nan 4.420 nan 0.000 0.274 118 P C -2.451 174.873 177.300 0.040 0.000 1.231 118 P CA -1.114 62.003 63.100 0.029 0.000 0.790 118 P CB -0.092 31.616 31.700 0.014 0.000 0.951 119 P HA -0.012 nan 4.420 nan 0.000 0.266 119 P C -0.243 177.064 177.300 0.013 0.000 1.195 119 P CA 0.214 63.320 63.100 0.010 0.000 0.768 119 P CB 0.164 31.867 31.700 0.005 0.000 0.838 120 S N 0.717 116.420 115.700 0.007 0.000 2.564 120 S HA 0.074 4.552 4.470 0.013 0.000 0.278 120 S C 1.557 176.161 174.600 0.006 0.000 1.333 120 S CA -0.017 58.188 58.200 0.007 0.000 1.048 120 S CB 0.417 63.617 63.200 -0.001 0.000 0.900 120 S HN 0.550 nan 8.310 nan 0.000 0.505 121 S N 1.208 116.913 115.700 0.007 0.000 2.400 121 S HA -0.197 4.281 4.470 0.013 0.000 0.232 121 S C 1.531 176.133 174.600 0.004 0.000 1.025 121 S CA 0.989 59.193 58.200 0.006 0.000 0.993 121 S CB -0.741 62.463 63.200 0.007 0.000 0.808 121 S HN 0.893 nan 8.310 nan 0.000 0.478 122 E N 1.065 121.267 120.200 0.003 0.000 2.347 122 E HA -0.159 4.199 4.350 0.013 0.000 0.196 122 E C 1.998 178.598 176.600 0.001 0.000 1.008 122 E CA 0.888 57.289 56.400 0.001 0.000 0.852 122 E CB -0.347 29.353 29.700 0.000 0.000 0.783 122 E HN 0.809 nan 8.360 nan 0.000 0.505 123 Q N 0.761 120.561 119.800 0.000 0.000 2.226 123 Q HA 0.080 4.428 4.340 0.013 0.000 0.199 123 Q C 2.353 178.355 176.000 0.002 0.000 0.945 123 Q CA 0.030 55.833 55.803 0.000 0.000 0.861 123 Q CB 0.174 28.911 28.738 -0.002 0.000 0.953 123 Q HN 0.251 nan 8.270 nan 0.000 0.490 124 L N 0.608 121.833 121.223 0.003 0.000 2.261 124 L HA -0.164 4.184 4.340 0.013 0.000 0.216 124 L C 2.170 179.042 176.870 0.004 0.000 1.114 124 L CA 1.159 56.002 54.840 0.004 0.000 0.777 124 L CB -0.380 41.682 42.059 0.005 0.000 0.910 124 L HN 0.275 nan 8.230 nan 0.000 0.440 125 T N -0.842 113.714 114.554 0.003 0.000 2.732 125 T HA -0.118 4.240 4.350 0.013 0.000 0.261 125 T C 1.996 176.697 174.700 0.003 0.000 1.040 125 T CA 1.573 63.675 62.100 0.003 0.000 1.145 125 T CB -0.141 68.728 68.868 0.002 0.000 0.866 125 T HN 0.492 nan 8.240 nan 0.000 0.427 126 S N 0.590 116.291 115.700 0.002 0.000 2.537 126 S HA 0.199 4.677 4.470 0.013 0.000 0.240 126 S C 1.796 176.398 174.600 0.003 0.000 0.981 126 S CA 0.747 58.948 58.200 0.002 0.000 0.948 126 S CB -0.436 62.764 63.200 0.001 0.000 0.759 126 S HN 0.804 nan 8.310 nan 0.000 0.531 127 G N -0.094 108.708 108.800 0.003 0.000 2.163 127 G HA2 0.001 3.969 3.960 0.013 0.000 0.213 127 G HA3 0.001 3.969 3.960 0.013 0.000 0.213 127 G C 0.222 175.125 174.900 0.005 0.000 0.991 127 G CA -0.285 44.818 45.100 0.005 0.000 0.653 127 G HN 1.004 nan 8.290 nan 0.000 0.518 128 G N -1.078 107.724 108.800 0.004 0.000 2.820 128 G HA2 0.942 4.910 3.960 0.013 0.000 0.291 128 G HA3 0.942 4.910 3.960 0.013 0.000 0.291 128 G C -0.235 174.667 174.900 0.003 0.000 1.323 128 G CA -0.055 45.047 45.100 0.003 0.000 1.055 128 G HN 1.808 nan 8.290 nan 0.000 0.520 129 A N -0.201 122.620 122.820 0.002 0.000 2.475 129 A HA 0.575 4.903 4.320 0.013 0.000 0.300 129 A C -0.502 177.079 177.584 -0.004 0.000 1.089 129 A CA -0.420 51.617 52.037 0.001 0.000 0.948 129 A CB 0.332 19.335 19.000 0.005 0.000 1.508 129 A HN 0.882 nan 8.150 nan 0.000 0.385 130 S N 1.052 116.748 115.700 -0.007 0.000 2.429 130 S HA 0.541 5.019 4.470 0.013 0.000 0.302 130 S C 0.098 174.689 174.600 -0.015 0.000 1.115 130 S CA -0.565 57.627 58.200 -0.013 0.000 1.095 130 S CB 1.490 64.681 63.200 -0.014 0.000 0.987 130 S HN 0.749 nan 8.310 nan 0.000 0.474 131 V N 4.336 124.239 119.914 -0.019 0.000 2.364 131 V HA 0.316 4.444 4.120 0.013 0.000 0.272 131 V C 0.016 176.090 176.094 -0.033 0.000 1.036 131 V CA -0.566 61.722 62.300 -0.020 0.000 0.880 131 V CB 0.878 32.685 31.823 -0.026 0.000 0.991 131 V HN 0.665 nan 8.190 nan 0.000 0.460 132 V N 4.404 124.297 119.914 -0.035 0.000 2.483 132 V HA 0.448 4.576 4.120 0.013 0.000 0.295 132 V C -0.071 175.967 176.094 -0.094 0.000 1.035 132 V CA -0.415 61.825 62.300 -0.100 0.000 0.896 132 V CB 1.808 33.493 31.823 -0.230 0.000 0.986 132 V HN 0.990 nan 8.190 nan 0.000 0.447 133 c N 6.076 124.596 118.600 -0.134 0.000 2.441 133 c HA 0.734 5.312 4.570 0.013 0.000 0.318 133 c C -1.020 173.079 174.090 0.014 0.000 1.222 133 c CA -0.658 55.615 56.329 -0.093 0.000 1.474 133 c CB 0.408 42.883 42.510 -0.058 0.000 2.125 133 c HN 0.665 nan 8.230 nan 0.000 0.479 134 F N 5.884 125.929 119.950 0.159 0.000 2.427 134 F HA 0.630 5.166 4.527 0.015 0.000 0.346 134 F C -0.130 175.705 175.800 0.059 0.000 1.120 134 F CA -1.186 56.882 58.000 0.115 0.000 1.033 134 F CB 1.362 40.483 39.000 0.202 0.000 1.126 134 F HN 0.269 nan 8.300 nan 0.000 0.462 135 L N 4.930 126.294 121.223 0.236 0.000 2.313 135 L HA 0.391 4.739 4.340 0.013 0.000 0.273 135 L C -0.307 176.748 176.870 0.307 0.000 1.028 135 L CA -0.252 54.681 54.840 0.156 0.000 0.871 135 L CB 0.155 42.184 42.059 -0.050 0.000 1.242 135 L HN 0.371 nan 8.230 nan 0.000 0.434 136 N N 3.365 122.216 118.700 0.253 0.000 2.430 136 N HA 0.336 5.084 4.740 0.013 0.000 0.292 136 N C -0.127 175.497 175.510 0.191 0.000 1.051 136 N CA -0.430 52.730 53.050 0.184 0.000 0.917 136 N CB 1.222 39.768 38.487 0.098 0.000 1.164 136 N HN 0.395 nan 8.380 nan 0.000 0.484 137 N N 0.615 119.353 118.700 0.062 0.000 2.727 137 N HA -0.205 4.543 4.740 0.013 0.000 0.251 137 N C -0.803 174.757 175.510 0.084 0.000 1.040 137 N CA 0.675 53.728 53.050 0.005 0.000 0.712 137 N CB -1.705 36.797 38.487 0.024 0.000 0.912 137 N HN 0.472 nan 8.380 nan 0.000 0.545 138 F N -1.198 118.796 119.950 0.075 0.000 2.509 138 F HA 0.831 5.365 4.527 0.012 0.000 0.334 138 F C -0.188 175.748 175.800 0.227 0.000 1.060 138 F CA -1.350 56.668 58.000 0.029 0.000 0.997 138 F CB 1.040 39.904 39.000 -0.227 0.000 1.271 138 F HN 0.019 nan 8.300 nan 0.000 0.488 139 Y N 1.142 121.619 120.300 0.296 0.000 2.480 139 Y HA 0.530 5.088 4.550 0.013 0.000 0.329 139 Y C -3.076 173.185 175.900 0.603 0.000 1.127 139 Y CA -2.246 56.083 58.100 0.382 0.000 1.037 139 Y CB 2.388 40.980 38.460 0.219 0.000 1.320 139 Y HN 0.434 nan 8.280 nan 0.000 0.446 140 P HA 0.266 nan 4.420 nan 0.000 0.306 140 P C 0.150 177.476 177.300 0.042 0.000 1.309 140 P CA -0.387 62.342 63.100 -0.619 0.000 0.759 140 P CB 1.106 32.445 31.700 -0.602 0.000 1.314 141 K N -0.355 119.827 120.400 -0.364 0.000 2.057 141 K HA -0.126 4.202 4.320 0.013 0.000 0.207 141 K C 0.411 177.076 176.600 0.108 0.000 1.049 141 K CA 1.231 57.240 56.287 -0.463 0.000 0.931 141 K CB -0.456 31.407 32.500 -1.063 0.000 0.714 141 K HN 0.446 nan 8.250 nan 0.000 0.440 142 D N 1.122 121.523 120.400 0.001 0.000 2.434 142 D HA 0.057 4.705 4.640 0.013 0.000 0.252 142 D C -0.328 176.101 176.300 0.215 0.000 1.185 142 D CA 0.573 54.593 54.000 0.034 0.000 0.886 142 D CB 0.326 41.094 40.800 -0.054 0.000 1.148 142 D HN 0.209 nan 8.370 nan 0.000 0.483 158 V N 2.891 122.805 119.914 0.001 0.000 2.398 158 V HA 0.596 4.724 4.120 0.013 0.000 0.286 158 V C 0.102 176.205 176.094 0.016 0.000 1.026 158 V CA -0.584 61.718 62.300 0.003 0.000 0.868 158 V CB 1.581 33.406 31.823 0.002 0.000 0.982 158 V HN 0.528 nan 8.190 nan 0.000 0.443 159 L N 5.548 126.780 121.223 0.014 0.000 2.313 159 L HA 0.625 4.973 4.340 0.013 0.000 0.283 159 L C -0.333 176.548 176.870 0.018 0.000 1.013 159 L CA -0.494 54.362 54.840 0.027 0.000 0.816 159 L CB 1.508 43.583 42.059 0.026 0.000 1.236 159 L HN 0.523 nan 8.230 nan 0.000 0.419 160 N N 1.282 120.007 118.700 0.041 0.000 2.335 160 N HA 0.589 5.338 4.740 0.013 0.000 0.304 160 N C -1.090 174.447 175.510 0.045 0.000 1.135 160 N CA -0.494 52.547 53.050 -0.015 0.000 0.817 160 N CB 2.271 40.752 38.487 -0.009 0.000 1.294 160 N HN 0.457 nan 8.380 nan 0.000 0.497 161 S N 0.758 116.408 115.700 -0.084 0.000 2.652 161 S HA 0.353 4.832 4.470 0.013 0.000 0.273 161 S C -1.646 172.957 174.600 0.006 0.000 1.172 161 S CA -0.726 57.521 58.200 0.079 0.000 1.009 161 S CB 0.307 63.546 63.200 0.065 0.000 1.094 161 S HN 0.386 nan 8.310 nan 0.000 0.471 162 W N 3.599 124.952 121.300 0.088 0.000 2.381 162 W HA 0.350 5.020 4.660 0.018 0.000 0.329 162 W C 1.020 177.595 176.519 0.094 0.000 1.157 162 W CA -0.584 56.829 57.345 0.113 0.000 1.240 162 W CB 1.728 31.247 29.460 0.099 0.000 1.199 162 W HN 0.742 nan 8.180 nan 0.000 0.579 163 T N -1.061 113.667 114.554 0.289 0.000 2.824 163 T HA 0.207 4.565 4.350 0.013 0.000 0.277 163 T C -0.068 174.785 174.700 0.256 0.000 0.975 163 T CA -0.745 61.466 62.100 0.186 0.000 0.966 163 T CB 1.028 69.938 68.868 0.070 0.000 1.054 163 T HN 0.229 nan 8.240 nan 0.000 0.533 164 D N 0.078 120.563 120.400 0.142 0.000 2.384 164 D HA 0.184 4.832 4.640 0.013 0.000 0.244 164 D C 0.331 176.609 176.300 -0.037 0.000 1.251 164 D CA -0.438 53.631 54.000 0.115 0.000 0.961 164 D CB 0.050 40.878 40.800 0.046 0.000 1.116 164 D HN 0.611 nan 8.370 nan 0.000 0.484 165 Q N -0.146 119.527 119.800 -0.212 0.000 2.395 165 Q HA 0.059 4.407 4.340 0.013 0.000 0.271 165 Q C -0.507 175.349 176.000 -0.239 0.000 1.026 165 Q CA 0.237 55.750 55.803 -0.483 0.000 0.900 165 Q CB 0.494 28.986 28.738 -0.410 0.000 1.266 165 Q HN 0.425 nan 8.270 nan 0.000 0.430 166 D N -0.342 119.915 120.400 -0.238 0.000 2.345 166 D HA 0.038 4.686 4.640 0.013 0.000 0.247 166 D C 0.112 176.345 176.300 -0.112 0.000 1.108 166 D CA 0.041 53.957 54.000 -0.141 0.000 0.894 166 D CB 0.942 41.666 40.800 -0.127 0.000 1.203 166 D HN 0.351 nan 8.370 nan 0.000 0.430 167 S N 2.088 117.744 115.700 -0.073 0.000 2.522 167 S HA -0.045 4.434 4.470 0.013 0.000 0.227 167 S C 1.390 175.963 174.600 -0.045 0.000 0.986 167 S CA 0.372 58.542 58.200 -0.050 0.000 0.929 167 S CB 0.026 63.208 63.200 -0.030 0.000 0.769 167 S HN 0.424 nan 8.310 nan 0.000 0.529 168 K N 1.862 122.230 120.400 -0.054 0.000 2.056 168 K HA -0.002 4.326 4.320 0.013 0.000 0.205 168 K C 1.161 177.727 176.600 -0.057 0.000 1.035 168 K CA 1.476 57.736 56.287 -0.045 0.000 0.955 168 K CB 0.047 32.523 32.500 -0.040 0.000 0.769 168 K HN 0.307 nan 8.250 nan 0.000 0.447 169 D N -1.623 118.733 120.400 -0.074 0.000 2.398 169 D HA 0.133 4.781 4.640 0.013 0.000 0.210 169 D C -0.394 175.828 176.300 -0.130 0.000 1.094 169 D CA 0.098 54.046 54.000 -0.085 0.000 0.839 169 D CB 0.530 41.290 40.800 -0.066 0.000 0.963 169 D HN 0.033 nan 8.370 nan 0.000 0.506 170 S N -0.854 114.758 115.700 -0.147 0.000 3.380 170 S HA -0.195 4.283 4.470 0.013 0.000 0.300 170 S C 0.649 175.091 174.600 -0.263 0.000 1.255 170 S CA 1.068 59.146 58.200 -0.203 0.000 0.963 170 S CB -2.685 60.393 63.200 -0.202 0.000 1.106 170 S HN 0.838 nan 8.310 nan 0.000 0.629 171 T N -1.196 113.226 114.554 -0.221 0.000 2.847 171 T HA 0.683 5.041 4.350 0.013 0.000 0.279 171 T C -0.148 174.318 174.700 -0.389 0.000 0.984 171 T CA -0.508 61.479 62.100 -0.189 0.000 0.988 171 T CB 0.766 69.570 68.868 -0.105 0.000 1.040 171 T HN 0.197 nan 8.240 nan 0.000 0.528 172 Y N -0.488 119.607 120.300 -0.341 0.000 2.487 172 Y HA 0.611 5.169 4.550 0.012 0.000 0.337 172 Y C 0.647 176.120 175.900 -0.712 0.000 1.076 172 Y CA -0.695 57.105 58.100 -0.501 0.000 1.115 172 Y CB 2.435 40.537 38.460 -0.598 0.000 1.235 172 Y HN 0.768 nan 8.280 nan 0.000 0.468 173 S N 2.689 118.310 115.700 -0.132 0.000 2.599 173 S HA 0.829 5.307 4.470 0.013 0.000 0.287 173 S C -1.079 173.577 174.600 0.094 0.000 1.105 173 S CA -0.959 57.251 58.200 0.017 0.000 0.899 173 S CB 1.908 65.090 63.200 -0.030 0.000 1.100 173 S HN 0.619 nan 8.310 nan 0.000 0.482 174 M N 0.014 119.663 119.600 0.081 0.000 2.534 174 M HA 0.709 5.197 4.480 0.013 0.000 0.280 174 M C -1.255 174.987 176.300 -0.097 0.000 1.217 174 M CA -0.639 54.527 55.300 -0.224 0.000 0.893 174 M CB 2.039 34.091 32.600 -0.914 0.000 1.730 174 M HN 0.493 nan 8.290 nan 0.000 0.483 175 S N 1.056 116.705 115.700 -0.085 0.000 2.472 175 S HA 0.782 5.260 4.470 0.013 0.000 0.303 175 S C -0.708 173.876 174.600 -0.027 0.000 1.099 175 S CA -0.623 57.654 58.200 0.128 0.000 1.077 175 S CB 1.779 65.149 63.200 0.283 0.000 1.031 175 S HN 0.862 nan 8.310 nan 0.000 0.487 176 S N 1.805 117.500 115.700 -0.008 0.000 2.449 176 S HA 0.622 5.100 4.470 0.013 0.000 0.310 176 S C -0.825 173.761 174.600 -0.023 0.000 1.096 176 S CA -0.444 57.729 58.200 -0.045 0.000 1.095 176 S CB 0.772 63.933 63.200 -0.065 0.000 1.007 176 S HN 0.789 nan 8.310 nan 0.000 0.474 177 T N 5.621 120.166 114.554 -0.015 0.000 2.842 177 T HA 0.335 4.693 4.350 0.013 0.000 0.308 177 T C -0.706 173.985 174.700 -0.016 0.000 1.041 177 T CA -0.351 61.740 62.100 -0.016 0.000 0.964 177 T CB 0.674 69.540 68.868 -0.002 0.000 0.972 177 T HN 0.536 nan 8.240 nan 0.000 0.460 178 L N 5.138 126.346 121.223 -0.024 0.000 2.282 178 L HA 0.403 4.751 4.340 0.013 0.000 0.287 178 L C 0.044 176.901 176.870 -0.021 0.000 1.075 178 L CA 0.185 55.010 54.840 -0.025 0.000 0.839 178 L CB 0.006 42.044 42.059 -0.034 0.000 1.219 178 L HN 0.497 nan 8.230 nan 0.000 0.434 179 T N 5.850 120.395 114.554 -0.015 0.000 2.771 179 T HA 0.577 4.935 4.350 0.013 0.000 0.291 179 T C -0.078 174.615 174.700 -0.012 0.000 0.954 179 T CA -0.312 61.782 62.100 -0.011 0.000 1.045 179 T CB 1.054 69.919 68.868 -0.005 0.000 0.917 179 T HN 0.263 nan 8.240 nan 0.000 0.484 180 L N 2.351 123.568 121.223 -0.009 0.000 2.216 180 L HA 0.705 5.053 4.340 0.013 0.000 0.260 180 L C 0.972 177.844 176.870 0.003 0.000 1.036 180 L CA -0.763 54.074 54.840 -0.006 0.000 0.914 180 L CB 1.293 43.348 42.059 -0.007 0.000 1.501 180 L HN 0.787 nan 8.230 nan 0.000 0.485 181 T N -3.495 111.065 114.554 0.009 0.000 2.936 181 T HA 0.352 4.710 4.350 0.013 0.000 0.282 181 T C 0.824 175.533 174.700 0.016 0.000 1.003 181 T CA -0.496 61.611 62.100 0.012 0.000 1.005 181 T CB 1.286 70.162 68.868 0.015 0.000 1.097 181 T HN 0.554 nan 8.240 nan 0.000 0.532 182 K N 0.255 120.663 120.400 0.013 0.000 2.026 182 K HA -0.176 4.152 4.320 0.013 0.000 0.208 182 K C 1.685 178.296 176.600 0.019 0.000 1.048 182 K CA 1.702 57.998 56.287 0.014 0.000 0.929 182 K CB -0.321 32.185 32.500 0.010 0.000 0.713 182 K HN 0.639 nan 8.250 nan 0.000 0.439 183 D N 0.667 121.079 120.400 0.019 0.000 2.095 183 D HA -0.157 4.491 4.640 0.013 0.000 0.192 183 D C 0.733 177.057 176.300 0.040 0.000 0.990 183 D CA 1.062 55.075 54.000 0.023 0.000 0.836 183 D CB -0.202 40.609 40.800 0.019 0.000 0.979 183 D HN 0.250 nan 8.370 nan 0.000 0.447 188 H N 1.419 120.486 119.070 -0.005 0.000 2.660 188 H HA 0.164 4.727 4.556 0.012 0.000 0.374 188 H C -0.269 175.054 175.328 -0.008 0.000 1.291 188 H CA 0.343 56.387 56.048 -0.007 0.000 1.437 188 H CB 0.701 30.459 29.762 -0.007 0.000 1.509 188 H HN 0.249 nan 8.280 nan 0.000 0.614 193 c N 4.942 123.511 118.600 -0.052 0.000 2.176 193 c HA 0.539 5.117 4.570 0.013 0.000 0.329 193 c C 0.331 174.393 174.090 -0.047 0.000 1.113 193 c CA -0.334 55.964 56.329 -0.053 0.000 1.562 193 c CB -1.367 41.104 42.510 -0.066 0.000 2.040 193 c HN 0.846 nan 8.230 nan 0.000 0.460 194 E N 3.277 123.454 120.200 -0.039 0.000 2.266 194 E HA 0.594 4.952 4.350 0.013 0.000 0.277 194 E C -0.318 176.259 176.600 -0.038 0.000 1.018 194 E CA -0.193 56.187 56.400 -0.033 0.000 0.840 194 E CB 1.650 31.335 29.700 -0.024 0.000 1.082 194 E HN 0.811 nan 8.360 nan 0.000 0.395 195 A N 2.520 125.317 122.820 -0.038 0.000 2.357 195 A HA 0.442 4.770 4.320 0.013 0.000 0.295 195 A C -0.669 176.897 177.584 -0.030 0.000 1.121 195 A CA -0.647 51.358 52.037 -0.053 0.000 0.742 195 A CB 1.429 20.380 19.000 -0.082 0.000 1.181 195 A HN 0.458 nan 8.150 nan 0.000 0.454 196 T N 2.222 116.766 114.554 -0.017 0.000 2.779 196 T HA 0.610 4.968 4.350 0.013 0.000 0.280 196 T C -0.769 173.963 174.700 0.054 0.000 0.987 196 T CA 0.045 62.153 62.100 0.013 0.000 0.966 196 T CB 0.612 69.483 68.868 0.005 0.000 0.933 196 T HN 0.799 nan 8.240 nan 0.000 0.442 197 H N 1.140 120.177 119.070 -0.054 0.000 2.946 197 H HA 0.396 4.961 4.556 0.014 0.000 0.365 197 H C 0.962 176.288 175.328 -0.004 0.000 1.197 197 H CA -1.022 54.998 56.048 -0.047 0.000 1.131 197 H CB 1.489 31.205 29.762 -0.076 0.000 1.849 197 H HN 0.486 nan 8.280 nan 0.000 0.555 198 K N 0.131 120.111 120.400 -0.701 0.000 2.442 198 K HA -0.110 4.218 4.320 0.013 0.000 0.198 198 K C 0.805 177.294 176.600 -0.184 0.000 1.044 198 K CA 1.854 57.914 56.287 -0.379 0.000 0.948 198 K CB -0.093 32.180 32.500 -0.378 0.000 0.762 198 K HN 0.613 nan 8.250 nan 0.000 0.472 199 T N -1.564 112.942 114.554 -0.080 0.000 2.812 199 T HA -0.048 4.310 4.350 0.013 0.000 0.264 199 T C 1.087 175.827 174.700 0.066 0.000 1.042 199 T CA 0.601 62.757 62.100 0.094 0.000 1.140 199 T CB -0.247 68.783 68.868 0.269 0.000 0.870 199 T HN 0.304 nan 8.240 nan 0.000 0.445 200 S N 0.816 116.553 115.700 0.062 0.000 2.600 200 S HA 0.498 4.976 4.470 0.013 0.000 0.300 200 S C 1.267 175.882 174.600 0.025 0.000 1.087 200 S CA -0.228 58.001 58.200 0.048 0.000 0.965 200 S CB 1.520 64.757 63.200 0.060 0.000 1.089 200 S HN 0.397 nan 8.310 nan 0.000 0.496 201 T N 0.530 115.096 114.554 0.020 0.000 2.699 201 T HA -0.086 4.272 4.350 0.013 0.000 0.268 201 T C 0.933 175.640 174.700 0.012 0.000 1.036 201 T CA 1.657 63.764 62.100 0.012 0.000 1.147 201 T CB -1.208 67.667 68.868 0.011 0.000 0.862 201 T HN 1.218 nan 8.240 nan 0.000 0.446 202 S N 1.077 116.787 115.700 0.017 0.000 3.381 202 S HA -0.105 4.373 4.470 0.013 0.000 0.636 202 S C -2.473 172.131 174.600 0.006 0.000 2.614 202 S CA 0.190 58.399 58.200 0.015 0.000 2.810 202 S CB -2.041 61.171 63.200 0.020 0.000 0.331 202 S HN 0.800 nan 8.310 nan 0.000 1.788 203 P HA 0.350 nan 4.420 nan 0.000 0.275 203 P C -0.288 177.010 177.300 -0.003 0.000 1.227 203 P CA -0.323 62.776 63.100 -0.001 0.000 0.781 203 P CB 0.041 31.736 31.700 -0.007 0.000 0.906 204 I N 3.012 123.580 120.570 -0.003 0.000 2.598 204 I HA 0.052 4.230 4.170 0.013 0.000 0.284 204 I C 0.404 176.508 176.117 -0.021 0.000 1.140 204 I CA 0.125 61.420 61.300 -0.009 0.000 1.420 204 I CB 0.057 38.050 38.000 -0.011 0.000 1.387 204 I HN 0.076 nan 8.210 nan 0.000 0.553 205 V N 7.482 127.384 119.914 -0.022 0.000 2.525 205 V HA 0.404 4.532 4.120 0.013 0.000 0.299 205 V C 0.052 176.123 176.094 -0.038 0.000 1.034 205 V CA -0.894 61.388 62.300 -0.029 0.000 0.863 205 V CB 2.193 34.002 31.823 -0.024 0.000 0.999 205 V HN 0.620 nan 8.190 nan 0.000 0.423 206 K N 2.119 122.488 120.400 -0.052 0.000 2.267 206 K HA 0.906 5.234 4.320 0.013 0.000 0.246 206 K C -0.444 176.113 176.600 -0.071 0.000 0.954 206 K CA -0.485 55.760 56.287 -0.069 0.000 0.824 206 K CB 2.349 34.791 32.500 -0.096 0.000 1.167 206 K HN 0.702 nan 8.250 nan 0.000 0.431 207 S N 0.000 115.655 115.700 -0.075 0.000 2.498 207 S HA 0.000 4.478 4.470 0.013 0.000 0.327 207 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 207 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517