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 1ken_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVHLQESGPG LVKPSQSLSL TcYVTGYSIT SGYYWTWIRQ FPGNKLEWMG DATA SEQUENCE YISYDGSNNY NPSLKNRISI TRDTSKNQFF LKLNSVTAED TASYYcAAFY DATA SEQUENCE YDYDFFFDYW GQGTTLTVSS AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.347 176.300 0.078 0.000 2.045 1 D CA 0.000 54.048 54.000 0.081 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 2 V N -0.357 119.604 119.914 0.078 0.000 5.914 2 V HA 0.130 4.250 4.120 -0.000 0.000 0.826 2 V C -0.318 175.861 176.094 0.142 0.000 2.320 2 V CA -0.090 62.265 62.300 0.091 0.000 4.312 2 V CB -1.919 29.967 31.823 0.105 0.000 0.128 2 V HN 0.861 nan 8.190 nan 0.000 0.619 3 H N -0.660 118.433 119.070 0.039 0.000 4.953 3 H HA 0.862 5.418 4.556 -0.000 0.000 0.298 3 H C -0.627 174.765 175.328 0.107 0.000 1.255 3 H CA -0.586 55.482 56.048 0.034 0.000 0.289 3 H CB 0.827 30.556 29.762 -0.055 0.000 1.453 3 H HN 0.157 nan 8.280 nan 0.000 0.517 4 L N 0.939 122.153 121.223 -0.015 0.000 2.381 4 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 4 L C -1.242 175.668 176.870 0.068 0.000 0.988 4 L CA -0.786 54.087 54.840 0.055 0.000 0.824 4 L CB 2.045 44.212 42.059 0.180 0.000 1.263 4 L HN 0.479 nan 8.230 nan 0.000 0.410 5 Q N 2.116 121.931 119.800 0.025 0.000 2.327 5 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 5 Q C -0.785 175.322 176.000 0.179 0.000 1.022 5 Q CA -0.463 55.391 55.803 0.085 0.000 0.773 5 Q CB 1.902 30.603 28.738 -0.063 0.000 1.251 5 Q HN 0.432 nan 8.270 nan 0.000 0.457 6 E N 0.718 121.037 120.200 0.198 0.000 2.397 6 E HA 0.670 5.020 4.350 -0.000 0.000 0.254 6 E C -0.776 175.954 176.600 0.216 0.000 1.231 6 E CA -0.041 56.518 56.400 0.265 0.000 0.954 6 E CB 1.003 30.872 29.700 0.282 0.000 1.024 6 E HN 0.466 nan 8.360 nan 0.000 0.481 7 S N -1.410 114.412 115.700 0.203 0.000 2.645 7 S HA 0.664 5.134 4.470 -0.000 0.000 0.268 7 S C -1.011 173.627 174.600 0.063 0.000 1.110 7 S CA 0.008 58.290 58.200 0.136 0.000 0.823 7 S CB 0.845 64.189 63.200 0.241 0.000 1.091 7 S HN 0.984 nan 8.310 nan 0.000 0.466 8 G N 1.801 110.617 108.800 0.026 0.000 2.343 8 G HA2 0.208 4.168 3.960 -0.000 0.000 0.465 8 G HA3 0.208 4.168 3.960 -0.000 0.000 0.465 8 G C -3.155 171.712 174.900 -0.055 0.000 1.282 8 G CA -0.246 44.840 45.100 -0.023 0.000 0.996 8 G HN 0.818 nan 8.290 nan 0.000 0.521 9 P HA 0.334 nan 4.420 nan 0.000 0.270 9 P C 1.066 178.298 177.300 -0.112 0.000 1.223 9 P CA 0.703 63.750 63.100 -0.087 0.000 0.785 9 P CB 0.791 32.440 31.700 -0.085 0.000 0.923 10 G N 0.365 109.098 108.800 -0.112 0.000 2.777 10 G HA2 0.339 4.299 3.960 -0.000 0.000 0.211 10 G HA3 0.339 4.299 3.960 -0.000 0.000 0.211 10 G C 0.538 175.356 174.900 -0.137 0.000 1.149 10 G CA 0.206 45.228 45.100 -0.129 0.000 0.785 10 G HN 0.686 nan 8.290 nan 0.000 0.536 11 L N -2.871 118.283 121.223 -0.115 0.000 2.999 11 L HA 0.796 5.136 4.340 -0.000 0.000 0.274 11 L C -1.553 175.282 176.870 -0.058 0.000 1.044 11 L CA -1.267 53.519 54.840 -0.090 0.000 0.943 11 L CB 1.849 43.857 42.059 -0.086 0.000 1.522 11 L HN 0.232 nan 8.230 nan 0.000 0.400 12 V N -2.688 117.209 119.914 -0.029 0.000 3.234 12 V HA 0.557 4.677 4.120 -0.000 0.000 0.280 12 V C -1.157 174.943 176.094 0.009 0.000 1.580 12 V CA -0.995 61.297 62.300 -0.015 0.000 1.032 12 V CB 1.512 33.310 31.823 -0.040 0.000 1.203 12 V HN 0.858 nan 8.190 nan 0.000 0.459 13 K N 2.126 122.534 120.400 0.012 0.000 2.249 13 K HA 0.594 4.914 4.320 -0.000 0.000 0.280 13 K C -2.780 173.824 176.600 0.007 0.000 1.033 13 K CA -1.971 54.327 56.287 0.018 0.000 0.946 13 K CB 0.617 33.126 32.500 0.015 0.000 1.005 13 K HN 0.564 nan 8.250 nan 0.000 0.469 14 P HA -0.167 nan 4.420 nan 0.000 0.257 14 P C -0.096 177.203 177.300 -0.001 0.000 1.162 14 P CA 0.996 64.099 63.100 0.004 0.000 0.762 14 P CB 0.428 32.132 31.700 0.006 0.000 0.753 15 S N 0.580 116.277 115.700 -0.005 0.000 1.325 15 S HA -0.177 4.292 4.470 -0.000 0.000 0.251 15 S C 0.720 175.313 174.600 -0.012 0.000 0.686 15 S CA 0.285 58.481 58.200 -0.007 0.000 1.070 15 S CB -1.931 61.265 63.200 -0.006 0.000 1.140 15 S HN 0.452 nan 8.310 nan 0.000 0.492 16 Q N 2.268 122.060 119.800 -0.015 0.000 3.001 16 Q HA 0.487 4.827 4.340 -0.000 0.000 0.190 16 Q C 0.335 176.318 176.000 -0.028 0.000 1.201 16 Q CA 0.553 56.343 55.803 -0.020 0.000 1.308 16 Q CB -0.145 28.579 28.738 -0.022 0.000 1.467 16 Q HN 0.876 nan 8.270 nan 0.000 0.706 17 S N -0.065 115.613 115.700 -0.037 0.000 2.502 17 S HA 0.542 5.012 4.470 -0.000 0.000 0.304 17 S C -1.041 173.518 174.600 -0.067 0.000 1.097 17 S CA -1.011 57.161 58.200 -0.047 0.000 1.045 17 S CB 1.396 64.570 63.200 -0.044 0.000 1.019 17 S HN 0.421 nan 8.310 nan 0.000 0.481 18 L N 2.085 123.256 121.223 -0.086 0.000 2.334 18 L HA 0.738 5.078 4.340 -0.000 0.000 0.277 18 L C -0.402 176.386 176.870 -0.136 0.000 1.075 18 L CA 0.099 54.859 54.840 -0.133 0.000 0.804 18 L CB 1.443 43.392 42.059 -0.182 0.000 1.174 18 L HN 0.814 nan 8.230 nan 0.000 0.438 19 S N 5.646 121.259 115.700 -0.145 0.000 2.293 19 S HA 0.452 4.922 4.470 -0.000 0.000 0.154 19 S C -0.095 174.433 174.600 -0.120 0.000 1.602 19 S CA -0.585 57.543 58.200 -0.120 0.000 1.260 19 S CB 0.012 63.169 63.200 -0.073 0.000 1.270 19 S HN 0.564 nan 8.310 nan 0.000 0.416 20 L N 1.522 122.599 121.223 -0.244 0.000 2.444 20 L HA 0.417 4.757 4.340 -0.000 0.000 0.251 20 L C 0.482 177.304 176.870 -0.080 0.000 1.247 20 L CA 0.275 54.948 54.840 -0.278 0.000 0.825 20 L CB 0.344 41.965 42.059 -0.731 0.000 1.129 20 L HN 0.367 nan 8.230 nan 0.000 0.527 21 T N -0.651 113.932 114.554 0.048 0.000 3.047 21 T HA 0.197 4.547 4.350 -0.000 0.000 0.340 21 T C -1.595 173.168 174.700 0.105 0.000 1.421 21 T CA -0.459 61.652 62.100 0.019 0.000 1.090 21 T CB 1.532 70.376 68.868 -0.040 0.000 1.292 21 T HN 0.620 nan 8.240 nan 0.000 0.480 22 c N 3.600 122.042 118.600 -0.263 0.000 2.396 22 c HA 0.709 5.279 4.570 -0.000 0.000 0.321 22 c C -1.252 172.677 174.090 -0.268 0.000 1.233 22 c CA -0.706 55.459 56.329 -0.274 0.000 1.440 22 c CB -0.530 41.461 42.510 -0.866 0.000 2.110 22 c HN 0.954 nan 8.230 nan 0.000 0.473 23 Y N 4.803 125.007 120.300 -0.161 0.000 2.417 23 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 23 Y C 0.519 176.351 175.900 -0.113 0.000 0.961 23 Y CA -0.552 57.464 58.100 -0.140 0.000 1.215 23 Y CB 1.131 39.518 38.460 -0.121 0.000 1.120 23 Y HN 0.535 nan 8.280 nan 0.000 0.499 24 V N 4.273 124.212 119.914 0.041 0.000 2.686 24 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 24 V C -0.278 175.832 176.094 0.026 0.000 1.057 24 V CA -0.108 62.218 62.300 0.043 0.000 1.012 24 V CB 1.541 33.326 31.823 -0.063 0.000 1.006 24 V HN 0.825 nan 8.190 nan 0.000 0.477 25 T N 2.135 116.723 114.554 0.058 0.000 3.186 25 T HA 0.687 5.037 4.350 -0.000 0.000 0.320 25 T C 0.200 174.977 174.700 0.127 0.000 0.955 25 T CA 0.029 62.164 62.100 0.057 0.000 1.030 25 T CB 0.711 69.580 68.868 0.001 0.000 1.013 25 T HN 1.830 nan 8.240 nan 0.000 0.454 26 G N 0.927 109.817 108.800 0.150 0.000 2.200 26 G HA2 0.022 3.982 3.960 -0.000 0.000 0.145 26 G HA3 0.022 3.982 3.960 -0.000 0.000 0.145 26 G C -0.577 174.514 174.900 0.318 0.000 1.021 26 G CA -0.405 44.818 45.100 0.205 0.000 0.720 26 G HN 0.984 nan 8.290 nan 0.000 0.494 27 Y N 0.241 120.607 120.300 0.109 0.000 2.393 27 Y HA 0.529 5.079 4.550 -0.000 0.000 0.320 27 Y C -0.441 175.484 175.900 0.042 0.000 1.241 27 Y CA -0.562 57.619 58.100 0.135 0.000 1.122 27 Y CB 1.392 40.020 38.460 0.280 0.000 1.322 27 Y HN 0.140 nan 8.280 nan 0.000 0.441 28 S N 6.014 121.689 115.700 -0.041 0.000 2.429 28 S HA 0.187 4.657 4.470 -0.000 0.000 0.292 28 S C 1.314 175.973 174.600 0.099 0.000 1.183 28 S CA -0.375 57.811 58.200 -0.023 0.000 1.088 28 S CB -0.537 62.613 63.200 -0.083 0.000 1.018 28 S HN 0.574 nan 8.310 nan 0.000 0.511 29 I N 2.734 123.183 120.570 -0.201 0.000 3.344 29 I HA -0.071 4.099 4.170 -0.000 0.000 0.311 29 I C 1.364 177.428 176.117 -0.087 0.000 1.283 29 I CA 0.877 61.860 61.300 -0.527 0.000 1.297 29 I CB -1.297 35.823 38.000 -1.468 0.000 1.021 29 I HN 0.564 nan 8.210 nan 0.000 0.574 30 T N -4.616 109.977 114.554 0.065 0.000 3.040 30 T HA 0.230 4.580 4.350 -0.000 0.000 0.266 30 T C 0.893 175.682 174.700 0.149 0.000 1.005 30 T CA -0.185 61.979 62.100 0.106 0.000 0.906 30 T CB 0.122 69.008 68.868 0.031 0.000 1.082 30 T HN 0.218 nan 8.240 nan 0.000 0.531 31 S N 1.605 117.437 115.700 0.220 0.000 2.481 31 S HA 0.648 5.118 4.470 -0.000 0.000 0.243 31 S C 0.788 175.592 174.600 0.339 0.000 1.152 31 S CA -0.080 58.227 58.200 0.178 0.000 1.168 31 S CB -0.263 62.901 63.200 -0.061 0.000 0.835 31 S HN 1.156 nan 8.310 nan 0.000 0.474 32 G N 1.019 109.864 108.800 0.076 0.000 2.707 32 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 32 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 32 G C -0.837 174.224 174.900 0.268 0.000 1.315 32 G CA -0.822 44.254 45.100 -0.040 0.000 0.832 32 G HN 0.446 nan 8.290 nan 0.000 0.573 33 Y N -2.718 117.547 120.300 -0.059 0.000 2.531 33 Y HA -0.100 4.450 4.550 -0.000 0.000 0.021 33 Y C -0.072 175.400 175.900 -0.714 0.000 1.731 33 Y CA 0.286 58.134 58.100 -0.419 0.000 1.402 33 Y CB -0.451 37.516 38.460 -0.823 0.000 2.050 33 Y HN 0.962 nan 8.280 nan 0.000 0.257 34 Y N 1.943 121.983 120.300 -0.434 0.000 2.417 34 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 34 Y C -0.656 174.881 175.900 -0.605 0.000 0.961 34 Y CA -1.026 56.777 58.100 -0.495 0.000 1.215 34 Y CB 0.454 38.581 38.460 -0.555 0.000 1.120 34 Y HN 0.305 nan 8.280 nan 0.000 0.499 35 W N 3.062 124.157 121.300 -0.340 0.000 2.507 35 W HA 0.407 5.067 4.660 -0.000 0.000 0.334 35 W C 0.626 176.993 176.519 -0.254 0.000 1.165 35 W CA -0.522 56.436 57.345 -0.645 0.000 1.460 35 W CB 0.556 29.047 29.460 -1.615 0.000 1.404 35 W HN 0.371 nan 8.180 nan 0.000 0.435 36 T N 1.373 115.980 114.554 0.087 0.000 2.940 36 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 36 T C -1.324 173.320 174.700 -0.093 0.000 1.045 36 T CA -0.640 61.562 62.100 0.170 0.000 1.018 36 T CB 1.091 70.145 68.868 0.310 0.000 1.151 36 T HN 0.296 nan 8.240 nan 0.000 0.529 37 W N 1.582 122.947 121.300 0.108 0.000 2.587 37 W HA 0.761 5.421 4.660 -0.000 0.000 0.324 37 W C -0.629 175.859 176.519 -0.052 0.000 1.040 37 W CA -0.761 56.607 57.345 0.038 0.000 1.222 37 W CB 1.485 30.953 29.460 0.015 0.000 1.381 37 W HN 0.537 nan 8.180 nan 0.000 0.483 38 I N 4.103 124.835 120.570 0.269 0.000 2.619 38 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 38 I C -0.404 175.884 176.117 0.285 0.000 1.100 38 I CA -1.335 60.103 61.300 0.229 0.000 1.043 38 I CB 2.149 40.333 38.000 0.306 0.000 1.239 38 I HN 0.444 nan 8.210 nan 0.000 0.420 39 R N 4.817 125.334 120.500 0.027 0.000 2.771 39 R HA 0.726 5.066 4.340 -0.000 0.000 0.274 39 R C -1.698 174.428 176.300 -0.289 0.000 0.987 39 R CA -0.960 55.037 56.100 -0.171 0.000 0.908 39 R CB 2.097 32.003 30.300 -0.656 0.000 1.213 39 R HN 0.627 nan 8.270 nan 0.000 0.468 40 Q N 1.754 121.389 119.800 -0.274 0.000 2.347 40 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 40 Q C -1.330 174.459 176.000 -0.353 0.000 1.064 40 Q CA -0.933 54.660 55.803 -0.350 0.000 0.800 40 Q CB 1.594 30.314 28.738 -0.030 0.000 1.304 40 Q HN 0.385 nan 8.270 nan 0.000 0.438 41 F N 1.538 121.531 119.950 0.070 0.000 2.390 41 F HA 0.292 4.819 4.527 -0.000 0.000 0.307 41 F C -1.193 174.647 175.800 0.066 0.000 1.227 41 F CA -2.177 55.863 58.000 0.066 0.000 1.179 41 F CB -0.471 38.564 39.000 0.059 0.000 1.280 41 F HN 0.505 nan 8.300 nan 0.000 0.548 42 P HA -0.137 nan 4.420 nan 0.000 0.216 42 P C 1.528 178.920 177.300 0.153 0.000 1.154 42 P CA 2.162 65.372 63.100 0.183 0.000 0.865 42 P CB -0.093 31.701 31.700 0.157 0.000 0.789 43 G N -1.410 107.496 108.800 0.175 0.000 2.653 43 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.212 43 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.212 43 G C -0.035 174.933 174.900 0.113 0.000 1.138 43 G CA 0.136 45.315 45.100 0.132 0.000 0.782 43 G HN 0.227 nan 8.290 nan 0.000 0.535 44 N N -0.314 118.454 118.700 0.114 0.000 2.573 44 N HA -0.122 4.618 4.740 -0.000 0.000 0.275 44 N C -0.889 174.661 175.510 0.067 0.000 1.208 44 N CA 0.850 53.946 53.050 0.076 0.000 0.688 44 N CB -0.585 37.937 38.487 0.059 0.000 0.882 44 N HN 0.431 nan 8.380 nan 0.000 0.548 45 K N 1.364 121.798 120.400 0.056 0.000 2.668 45 K HA 0.295 4.615 4.320 -0.000 0.000 0.246 45 K C -0.454 176.124 176.600 -0.036 0.000 0.976 45 K CA -0.629 55.688 56.287 0.050 0.000 0.902 45 K CB 1.598 34.177 32.500 0.133 0.000 1.172 45 K HN 0.148 nan 8.250 nan 0.000 0.452 46 L N 2.365 123.592 121.223 0.007 0.000 2.410 46 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 46 L C 0.500 177.385 176.870 0.026 0.000 1.144 46 L CA 0.284 55.140 54.840 0.026 0.000 0.863 46 L CB 0.305 42.431 42.059 0.113 0.000 1.140 46 L HN 0.576 nan 8.230 nan 0.000 0.463 47 E N 3.062 123.241 120.200 -0.036 0.000 2.199 47 E HA 0.118 4.468 4.350 -0.000 0.000 0.265 47 E C -1.498 175.172 176.600 0.116 0.000 0.882 47 E CA -0.875 55.546 56.400 0.035 0.000 0.759 47 E CB 1.140 30.821 29.700 -0.033 0.000 1.148 47 E HN 0.496 nan 8.360 nan 0.000 0.412 48 W N 7.229 128.545 121.300 0.027 0.000 2.546 48 W HA 0.142 4.802 4.660 -0.000 0.000 0.323 48 W C 0.344 176.896 176.519 0.054 0.000 1.272 48 W CA -0.025 57.343 57.345 0.039 0.000 1.404 48 W CB 0.448 29.908 29.460 -0.000 0.000 1.411 48 W HN 0.719 nan 8.180 nan 0.000 0.480 49 M N 4.589 123.925 119.600 -0.440 0.000 2.447 49 M HA 0.181 4.661 4.480 -0.000 0.000 0.264 49 M C 1.161 176.989 176.300 -0.786 0.000 1.095 49 M CA 1.371 56.414 55.300 -0.428 0.000 1.125 49 M CB -0.208 32.292 32.600 -0.167 0.000 1.389 49 M HN 0.613 nan 8.290 nan 0.000 0.459 50 G N -0.722 107.205 108.800 -1.455 0.000 2.353 50 G HA2 0.001 3.961 3.960 -0.000 0.000 0.424 50 G HA3 0.001 3.961 3.960 -0.000 0.000 0.424 50 G C -1.465 173.281 174.900 -0.257 0.000 1.320 50 G CA -0.478 43.882 45.100 -1.232 0.000 0.995 50 G HN 0.258 nan 8.290 nan 0.000 0.580 51 Y N -1.769 118.549 120.300 0.029 0.000 3.345 51 Y HA 0.908 5.458 4.550 -0.000 0.000 0.279 51 Y C 0.155 176.172 175.900 0.194 0.000 1.980 51 Y CA -1.309 56.913 58.100 0.204 0.000 0.912 51 Y CB 0.900 39.566 38.460 0.344 0.000 1.460 51 Y HN 1.549 nan 8.280 nan 0.000 0.605 52 I N 1.915 122.933 120.570 0.747 0.000 2.741 52 I HA 0.152 4.322 4.170 -0.000 0.000 0.270 52 I C -1.121 175.072 176.117 0.126 0.000 1.507 52 I CA 0.117 61.632 61.300 0.357 0.000 1.344 52 I CB 0.010 38.140 38.000 0.217 0.000 1.678 52 I HN 0.988 nan 8.210 nan 0.000 0.392 53 S N 5.452 121.101 115.700 -0.085 0.000 2.598 53 S HA 0.333 4.803 4.470 -0.000 0.000 0.267 53 S C 1.280 175.736 174.600 -0.239 0.000 1.189 53 S CA 0.295 58.243 58.200 -0.419 0.000 1.010 53 S CB 0.216 62.698 63.200 -1.197 0.000 1.084 53 S HN 0.777 nan 8.310 nan 0.000 0.541 54 Y N -0.810 119.406 120.300 -0.141 0.000 2.256 54 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 54 Y C 1.501 177.378 175.900 -0.038 0.000 1.155 54 Y CA 1.092 59.172 58.100 -0.033 0.000 1.203 54 Y CB -1.284 37.175 38.460 -0.003 0.000 0.980 54 Y HN 0.452 nan 8.280 nan 0.000 0.530 55 D N 1.650 121.638 120.400 -0.688 0.000 2.435 55 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 55 D C 1.417 177.631 176.300 -0.143 0.000 0.987 55 D CA 1.648 55.416 54.000 -0.388 0.000 0.989 55 D CB -0.675 39.887 40.800 -0.396 0.000 0.861 55 D HN 0.703 nan 8.370 nan 0.000 0.512 56 G N 0.069 108.813 108.800 -0.093 0.000 2.642 56 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.231 56 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.231 56 G C 0.642 175.497 174.900 -0.076 0.000 1.338 56 G CA 0.117 45.187 45.100 -0.049 0.000 0.883 56 G HN 0.113 nan 8.290 nan 0.000 0.570 57 S N 1.334 117.004 115.700 -0.049 0.000 2.693 57 S HA -0.196 4.273 4.470 -0.000 0.000 0.261 57 S C 2.213 176.724 174.600 -0.150 0.000 0.981 57 S CA 1.551 59.720 58.200 -0.052 0.000 0.984 57 S CB -0.843 62.344 63.200 -0.021 0.000 0.763 57 S HN 0.992 nan 8.310 nan 0.000 0.546 58 N N 1.794 120.320 118.700 -0.290 0.000 2.084 58 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 58 N C 1.138 176.216 175.510 -0.721 0.000 1.030 58 N CA 1.651 54.209 53.050 -0.819 0.000 0.849 58 N CB -0.967 36.905 38.487 -1.025 0.000 1.012 58 N HN 0.589 nan 8.380 nan 0.000 0.423 59 N N -0.457 118.120 118.700 -0.206 0.000 3.078 59 N HA -0.292 4.448 4.740 -0.000 0.000 0.221 59 N C -0.806 174.721 175.510 0.028 0.000 0.163 59 N CA 2.033 55.090 53.050 0.013 0.000 3.866 59 N CB -1.334 37.153 38.487 0.001 0.000 1.005 59 N HN 0.330 nan 8.380 nan 0.000 0.246 60 Y N 1.919 122.213 120.300 -0.009 0.000 2.981 60 Y HA -0.198 4.352 4.550 -0.000 0.000 0.204 60 Y C 0.878 176.616 175.900 -0.270 0.000 1.265 60 Y CA 0.446 58.432 58.100 -0.191 0.000 0.941 60 Y CB -2.483 35.812 38.460 -0.274 0.000 1.254 60 Y HN 0.248 nan 8.280 nan 0.000 0.469 61 N N 1.443 120.164 118.700 0.035 0.000 2.204 61 N HA 0.064 4.804 4.740 -0.000 0.000 0.232 61 N C -0.910 174.599 175.510 -0.002 0.000 1.340 61 N CA -0.016 53.001 53.050 -0.055 0.000 0.883 61 N CB 0.142 38.627 38.487 -0.003 0.000 1.109 61 N HN 0.244 nan 8.380 nan 0.000 0.470 62 P HA 0.147 nan 4.420 nan 0.000 0.320 62 P C -0.209 177.164 177.300 0.122 0.000 1.402 62 P CA 0.303 63.496 63.100 0.155 0.000 0.873 62 P CB 0.243 31.972 31.700 0.049 0.000 2.179 63 S N -1.599 114.167 115.700 0.109 0.000 2.711 63 S HA 0.456 4.926 4.470 -0.000 0.000 0.247 63 S C 0.366 174.999 174.600 0.055 0.000 1.079 63 S CA -0.428 57.818 58.200 0.076 0.000 1.050 63 S CB -0.870 62.379 63.200 0.081 0.000 0.885 63 S HN 0.182 nan 8.310 nan 0.000 0.498 64 L N 0.908 122.157 121.223 0.043 0.000 3.132 64 L HA 0.406 4.746 4.340 -0.000 0.000 0.333 64 L C 1.360 178.243 176.870 0.020 0.000 1.293 64 L CA -0.200 54.660 54.840 0.033 0.000 0.809 64 L CB 0.614 42.697 42.059 0.040 0.000 1.244 64 L HN 0.166 nan 8.230 nan 0.000 0.586 65 K N 1.227 121.641 120.400 0.023 0.000 2.063 65 K HA -0.231 4.088 4.320 -0.000 0.000 0.208 65 K C 1.653 178.265 176.600 0.019 0.000 1.048 65 K CA 2.524 58.824 56.287 0.022 0.000 0.928 65 K CB 0.096 32.614 32.500 0.031 0.000 0.713 65 K HN 0.546 nan 8.250 nan 0.000 0.442 66 N N 0.717 119.428 118.700 0.019 0.000 2.249 66 N HA -0.330 4.410 4.740 -0.000 0.000 0.201 66 N C 1.266 176.783 175.510 0.011 0.000 0.970 66 N CA 2.687 55.746 53.050 0.015 0.000 0.925 66 N CB -0.448 38.047 38.487 0.015 0.000 1.046 66 N HN 0.602 nan 8.380 nan 0.000 0.526 67 R N -1.911 118.595 120.500 0.011 0.000 2.769 67 R HA 0.363 4.703 4.340 -0.000 0.000 0.191 67 R C -0.066 176.236 176.300 0.003 0.000 0.881 67 R CA -0.420 55.684 56.100 0.006 0.000 1.133 67 R CB -0.081 30.222 30.300 0.006 0.000 1.607 67 R HN 0.013 nan 8.270 nan 0.000 0.613 68 I N 3.471 124.043 120.570 0.004 0.000 2.872 68 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 68 I C -0.589 175.532 176.117 0.007 0.000 1.197 68 I CA 0.990 62.287 61.300 -0.005 0.000 1.390 68 I CB 0.482 38.468 38.000 -0.023 0.000 1.400 68 I HN 0.199 nan 8.210 nan 0.000 0.544 69 S N 7.355 123.062 115.700 0.011 0.000 2.672 69 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 69 S C -0.357 174.282 174.600 0.065 0.000 1.145 69 S CA -0.637 57.582 58.200 0.032 0.000 1.013 69 S CB 1.276 64.485 63.200 0.014 0.000 1.017 69 S HN 0.301 nan 8.310 nan 0.000 0.487 70 I N 2.609 123.252 120.570 0.121 0.000 2.525 70 I HA 0.570 4.740 4.170 -0.000 0.000 0.301 70 I C 0.048 176.299 176.117 0.224 0.000 0.992 70 I CA -0.414 61.020 61.300 0.224 0.000 1.162 70 I CB 2.102 40.299 38.000 0.328 0.000 1.332 70 I HN 0.524 nan 8.210 nan 0.000 0.458 71 T N 3.582 118.338 114.554 0.336 0.000 2.901 71 T HA 0.709 5.059 4.350 -0.000 0.000 0.293 71 T C -0.702 174.310 174.700 0.520 0.000 1.084 71 T CA -1.078 61.209 62.100 0.312 0.000 1.008 71 T CB 2.194 71.131 68.868 0.116 0.000 1.170 71 T HN 0.730 nan 8.240 nan 0.000 0.509 72 R N -0.420 120.296 120.500 0.361 0.000 2.771 72 R HA 0.762 5.102 4.340 -0.000 0.000 0.274 72 R C -1.693 174.783 176.300 0.293 0.000 0.987 72 R CA -0.857 55.425 56.100 0.304 0.000 0.908 72 R CB 1.327 31.684 30.300 0.095 0.000 1.213 72 R HN 0.577 nan 8.270 nan 0.000 0.468 73 D N 0.817 121.357 120.400 0.234 0.000 2.957 73 D HA 0.031 4.671 4.640 -0.000 0.000 0.352 73 D C 1.097 177.424 176.300 0.045 0.000 1.352 73 D CA 0.410 54.509 54.000 0.166 0.000 0.831 73 D CB 0.778 41.735 40.800 0.261 0.000 1.147 73 D HN 0.777 nan 8.370 nan 0.000 0.467 74 T N -1.817 112.739 114.554 0.005 0.000 2.990 74 T HA -0.451 3.899 4.350 -0.000 0.000 0.235 74 T C 1.965 176.650 174.700 -0.024 0.000 1.110 74 T CA 3.100 65.183 62.100 -0.029 0.000 1.131 74 T CB -1.105 67.754 68.868 -0.014 0.000 0.791 74 T HN 0.300 nan 8.240 nan 0.000 0.512 75 S N 1.364 117.062 115.700 -0.002 0.000 2.351 75 S HA -0.080 4.390 4.470 -0.000 0.000 0.220 75 S C 2.048 176.646 174.600 -0.004 0.000 1.035 75 S CA 1.339 59.539 58.200 0.000 0.000 1.031 75 S CB -0.399 62.809 63.200 0.013 0.000 0.928 75 S HN 0.535 nan 8.310 nan 0.000 0.433 76 K N 1.883 122.284 120.400 0.002 0.000 2.426 76 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 76 K C 0.467 177.038 176.600 -0.048 0.000 1.028 76 K CA 0.071 56.354 56.287 -0.007 0.000 1.047 76 K CB -1.061 31.443 32.500 0.007 0.000 0.821 76 K HN 0.701 nan 8.250 nan 0.000 0.513 77 N N 2.426 121.087 118.700 -0.065 0.000 2.614 77 N HA -0.227 4.513 4.740 -0.000 0.000 0.276 77 N C -1.160 174.247 175.510 -0.173 0.000 1.119 77 N CA 0.646 53.621 53.050 -0.125 0.000 0.742 77 N CB -0.550 37.874 38.487 -0.105 0.000 0.900 77 N HN 0.474 nan 8.380 nan 0.000 0.549 78 Q N 0.726 120.405 119.800 -0.203 0.000 2.426 78 Q HA 0.566 4.906 4.340 -0.000 0.000 0.278 78 Q C -1.397 174.384 176.000 -0.365 0.000 1.007 78 Q CA -1.037 54.558 55.803 -0.347 0.000 0.850 78 Q CB 1.054 29.423 28.738 -0.616 0.000 1.427 78 Q HN 0.210 nan 8.270 nan 0.000 0.391 79 F N -0.118 119.428 119.950 -0.673 0.000 2.577 79 F HA 0.874 5.401 4.527 -0.000 0.000 0.318 79 F C -1.673 173.926 175.800 -0.335 0.000 1.065 79 F CA -1.382 56.384 58.000 -0.390 0.000 0.929 79 F CB 1.119 40.061 39.000 -0.097 0.000 1.237 79 F HN 0.512 nan 8.300 nan 0.000 0.468 80 F N 1.506 121.590 119.950 0.224 0.000 2.661 80 F HA 0.816 5.343 4.527 -0.000 0.000 0.347 80 F C -0.997 174.896 175.800 0.156 0.000 1.086 80 F CA -1.460 56.627 58.000 0.146 0.000 1.016 80 F CB 1.770 40.781 39.000 0.018 0.000 1.368 80 F HN 0.606 nan 8.300 nan 0.000 0.505 81 L N 1.092 122.324 121.223 0.014 0.000 2.422 81 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 81 L C -0.301 176.459 176.870 -0.184 0.000 0.984 81 L CA -0.359 54.308 54.840 -0.288 0.000 0.819 81 L CB 1.975 43.407 42.059 -1.044 0.000 1.330 81 L HN 0.642 nan 8.230 nan 0.000 0.410 82 K N 2.873 123.203 120.400 -0.117 0.000 2.354 82 K HA 0.370 4.690 4.320 -0.000 0.000 0.210 82 K C 0.833 177.393 176.600 -0.068 0.000 1.184 82 K CA 0.901 57.138 56.287 -0.084 0.000 0.880 82 K CB -0.058 32.413 32.500 -0.049 0.000 1.328 82 K HN 0.496 nan 8.250 nan 0.000 0.466 83 L N 1.269 122.469 121.223 -0.039 0.000 4.914 83 L HA -0.452 3.888 4.340 -0.000 0.000 0.443 83 L C 0.037 176.902 176.870 -0.009 0.000 1.095 83 L CA 1.837 56.673 54.840 -0.006 0.000 0.975 83 L CB -1.929 40.150 42.059 0.032 0.000 1.914 83 L HN 0.670 nan 8.230 nan 0.000 0.837 84 N N -1.195 117.491 118.700 -0.023 0.000 1.129 84 N HA -0.339 4.401 4.740 -0.000 0.000 0.117 84 N C 0.108 175.607 175.510 -0.017 0.000 0.722 84 N CA 1.658 54.696 53.050 -0.021 0.000 0.850 84 N CB -0.827 37.652 38.487 -0.012 0.000 1.124 84 N HN 0.584 nan 8.380 nan 0.000 0.607 85 S N 0.472 116.165 115.700 -0.010 0.000 2.515 85 S HA 0.333 4.803 4.470 -0.000 0.000 0.285 85 S C -0.427 174.172 174.600 -0.001 0.000 1.265 85 S CA -0.409 57.787 58.200 -0.007 0.000 1.079 85 S CB 0.414 63.611 63.200 -0.005 0.000 0.877 85 S HN 0.418 nan 8.310 nan 0.000 0.493 86 V N 4.362 124.275 119.914 -0.003 0.000 2.960 86 V HA 0.827 4.947 4.120 -0.000 0.000 0.315 86 V C 0.228 176.325 176.094 0.004 0.000 1.087 86 V CA -0.070 62.233 62.300 0.005 0.000 0.982 86 V CB 2.223 34.046 31.823 -0.000 0.000 1.039 86 V HN 1.065 nan 8.190 nan 0.000 0.437 87 T N 2.868 117.427 114.554 0.008 0.000 2.768 87 T HA 0.676 5.026 4.350 -0.000 0.000 0.268 87 T C 0.918 175.622 174.700 0.008 0.000 0.969 87 T CA 0.303 62.404 62.100 0.002 0.000 1.008 87 T CB 1.515 70.378 68.868 -0.007 0.000 1.371 87 T HN 1.120 nan 8.240 nan 0.000 0.587 88 A N -0.156 122.665 122.820 0.003 0.000 2.081 88 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 88 A C 1.897 179.478 177.584 -0.005 0.000 1.158 88 A CA 1.073 53.117 52.037 0.012 0.000 0.724 88 A CB -0.740 18.268 19.000 0.013 0.000 0.826 88 A HN 0.841 nan 8.150 nan 0.000 0.463 89 E N 0.768 120.946 120.200 -0.036 0.000 2.085 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 89 E C 0.849 177.379 176.600 -0.117 0.000 0.994 89 E CA 1.396 57.735 56.400 -0.102 0.000 0.801 89 E CB -0.152 29.482 29.700 -0.109 0.000 0.743 89 E HN 0.418 nan 8.360 nan 0.000 0.453 90 D N -0.171 120.220 120.400 -0.014 0.000 2.371 90 D HA -0.051 4.589 4.640 -0.000 0.000 0.234 90 D C -0.032 176.398 176.300 0.217 0.000 1.049 90 D CA 0.536 54.603 54.000 0.110 0.000 0.907 90 D CB -0.249 40.630 40.800 0.132 0.000 0.891 90 D HN 0.023 nan 8.370 nan 0.000 0.531 91 T N -0.261 114.377 114.554 0.139 0.000 2.794 91 T HA 0.543 4.893 4.350 -0.000 0.000 0.296 91 T C -0.162 174.713 174.700 0.291 0.000 0.949 91 T CA -0.056 62.146 62.100 0.171 0.000 1.101 91 T CB 0.642 69.571 68.868 0.103 0.000 0.905 91 T HN 0.119 nan 8.240 nan 0.000 0.516 92 A N 3.720 126.751 122.820 0.351 0.000 3.287 92 A HA 0.657 4.977 4.320 -0.000 0.000 0.299 92 A C -0.859 176.894 177.584 0.282 0.000 1.086 92 A CA -0.747 51.505 52.037 0.358 0.000 0.586 92 A CB 0.360 19.665 19.000 0.508 0.000 1.539 92 A HN 0.664 nan 8.150 nan 0.000 0.694 93 S N 0.186 115.983 115.700 0.162 0.000 2.433 93 S HA 0.653 5.123 4.470 -0.000 0.000 0.310 93 S C -1.722 172.888 174.600 0.017 0.000 1.097 93 S CA -0.026 58.179 58.200 0.009 0.000 1.103 93 S CB 0.326 63.398 63.200 -0.214 0.000 0.992 93 S HN 0.373 nan 8.310 nan 0.000 0.469 94 Y N 2.342 122.525 120.300 -0.194 0.000 2.331 94 Y HA 0.464 5.013 4.550 -0.000 0.000 0.338 94 Y C -0.545 175.405 175.900 0.083 0.000 0.976 94 Y CA -1.222 56.862 58.100 -0.027 0.000 1.137 94 Y CB 0.535 38.981 38.460 -0.022 0.000 1.172 94 Y HN 0.543 nan 8.280 nan 0.000 0.478 95 Y N 1.989 122.553 120.300 0.440 0.000 2.377 95 Y HA 0.545 5.095 4.550 -0.000 0.000 0.339 95 Y C 0.257 176.321 175.900 0.273 0.000 1.011 95 Y CA -1.542 56.800 58.100 0.404 0.000 1.093 95 Y CB 1.321 40.056 38.460 0.459 0.000 1.201 95 Y HN 0.686 nan 8.280 nan 0.000 0.455 96 c N 0.953 119.614 118.600 0.101 0.000 2.454 96 c HA 1.054 5.624 4.570 -0.000 0.000 0.336 96 c C -0.067 173.828 174.090 -0.325 0.000 1.189 96 c CA -0.714 55.231 56.329 -0.640 0.000 1.877 96 c CB 0.420 41.975 42.510 -1.592 0.000 2.348 96 c HN 1.094 nan 8.230 nan 0.000 0.508 97 A N 1.115 123.699 122.820 -0.394 0.000 2.540 97 A HA 0.966 5.285 4.320 -0.000 0.000 0.291 97 A C -1.047 176.120 177.584 -0.696 0.000 1.083 97 A CA -0.025 51.651 52.037 -0.602 0.000 0.650 97 A CB 0.614 18.829 19.000 -1.308 0.000 1.292 97 A HN 2.546 nan 8.150 nan 0.000 0.435 98 A N -0.018 122.144 122.820 -1.096 0.000 2.371 98 A HA 0.845 5.165 4.320 -0.000 0.000 0.311 98 A C -1.307 175.371 177.584 -1.510 0.000 1.068 98 A CA -0.354 50.836 52.037 -1.413 0.000 0.744 98 A CB 0.568 18.287 19.000 -2.135 0.000 1.239 98 A HN 0.932 nan 8.150 nan 0.000 0.435 99 F N 0.511 120.082 119.950 -0.631 0.000 2.492 99 F HA 0.488 5.015 4.527 -0.000 0.000 0.327 99 F C 0.797 176.591 175.800 -0.009 0.000 1.079 99 F CA -0.135 57.586 58.000 -0.464 0.000 0.967 99 F CB 1.669 40.358 39.000 -0.518 0.000 1.169 99 F HN 0.761 nan 8.300 nan 0.000 0.472 100 Y N 2.235 122.481 120.300 -0.091 0.000 2.239 100 Y HA 0.139 4.689 4.550 -0.000 0.000 0.293 100 Y C -0.313 175.634 175.900 0.079 0.000 1.126 100 Y CA 0.361 58.427 58.100 -0.057 0.000 1.128 100 Y CB -0.064 38.406 38.460 0.016 0.000 1.066 100 Y HN 0.458 nan 8.280 nan 0.000 0.516 101 Y N 1.413 121.449 120.300 -0.439 0.000 2.572 101 Y HA -0.135 4.415 4.550 -0.000 0.000 0.025 101 Y C -0.407 175.269 175.900 -0.373 0.000 1.771 101 Y CA 0.439 58.379 58.100 -0.267 0.000 1.373 101 Y CB -1.202 37.124 38.460 -0.224 0.000 2.022 101 Y HN 0.579 nan 8.280 nan 0.000 0.264 102 D N 2.919 123.253 120.400 -0.109 0.000 2.599 102 D HA 0.054 4.694 4.640 -0.000 0.000 0.472 102 D C 0.383 176.772 176.300 0.148 0.000 1.161 102 D CA 0.858 54.765 54.000 -0.156 0.000 1.048 102 D CB -0.337 40.509 40.800 0.075 0.000 1.602 102 D HN 0.579 nan 8.370 nan 0.000 0.380 103 Y N -0.527 119.787 120.300 0.023 0.000 4.167 103 Y HA -0.297 4.253 4.550 -0.000 0.000 0.343 103 Y C 0.944 176.893 175.900 0.081 0.000 1.160 103 Y CA 1.522 59.654 58.100 0.053 0.000 1.963 103 Y CB -1.134 37.321 38.460 -0.009 0.000 0.922 103 Y HN 0.176 nan 8.280 nan 0.000 0.443 104 D N -1.529 119.040 120.400 0.282 0.000 2.510 104 D HA 0.226 4.866 4.640 -0.000 0.000 0.234 104 D C -0.597 175.929 176.300 0.377 0.000 1.178 104 D CA 0.400 54.550 54.000 0.251 0.000 0.816 104 D CB 0.558 41.472 40.800 0.191 0.000 1.143 104 D HN 0.102 nan 8.370 nan 0.000 0.526 105 F N 0.294 120.363 119.950 0.197 0.000 2.685 105 F HA 0.625 5.152 4.527 -0.000 0.000 0.315 105 F C -2.042 174.021 175.800 0.438 0.000 1.126 105 F CA -1.338 56.832 58.000 0.282 0.000 0.950 105 F CB 1.693 40.866 39.000 0.289 0.000 1.360 105 F HN -0.243 nan 8.300 nan 0.000 0.469 106 F N 3.742 123.117 119.950 -0.959 0.000 2.690 106 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 106 F C -2.339 173.160 175.800 -0.502 0.000 1.111 106 F CA -0.978 56.770 58.000 -0.421 0.000 1.003 106 F CB 1.505 40.410 39.000 -0.158 0.000 1.283 106 F HN 0.470 nan 8.300 nan 0.000 0.442 107 F N 5.060 124.742 119.950 -0.446 0.000 2.656 107 F HA 0.377 4.904 4.527 -0.000 0.000 0.326 107 F C -2.008 173.672 175.800 -0.200 0.000 1.109 107 F CA -0.505 57.382 58.000 -0.188 0.000 1.086 107 F CB 0.903 39.872 39.000 -0.051 0.000 1.324 107 F HN 0.579 nan 8.300 nan 0.000 0.511 108 D N 3.147 122.983 120.400 -0.939 0.000 2.450 108 D HA 0.519 5.159 4.640 -0.000 0.000 0.238 108 D C -1.924 173.992 176.300 -0.641 0.000 1.020 108 D CA -0.413 53.048 54.000 -0.899 0.000 1.010 108 D CB 1.699 42.095 40.800 -0.674 0.000 1.342 108 D HN 0.245 nan 8.370 nan 0.000 0.530 109 Y N -1.163 118.660 120.300 -0.794 0.000 2.477 109 Y HA 0.479 5.029 4.550 -0.000 0.000 0.347 109 Y C -0.593 175.096 175.900 -0.352 0.000 0.981 109 Y CA -1.596 56.236 58.100 -0.446 0.000 1.033 109 Y CB 1.277 39.470 38.460 -0.445 0.000 1.245 109 Y HN 0.529 nan 8.280 nan 0.000 0.455 110 W N 0.478 121.669 121.300 -0.182 0.000 3.875 110 W HA 0.763 5.423 4.660 -0.000 0.000 0.638 110 W C 0.199 176.694 176.519 -0.041 0.000 2.902 110 W CA -0.196 57.048 57.345 -0.168 0.000 1.043 110 W CB 0.114 29.423 29.460 -0.251 0.000 2.656 110 W HN 0.648 nan 8.180 nan 0.000 0.526 111 G N -0.562 108.435 108.800 0.327 0.000 2.579 111 G HA2 0.283 4.243 3.960 -0.000 0.000 0.292 111 G HA3 0.283 4.243 3.960 -0.000 0.000 0.292 111 G C -0.668 174.428 174.900 0.327 0.000 1.484 111 G CA -0.574 44.708 45.100 0.304 0.000 0.813 111 G HN 0.157 nan 8.290 nan 0.000 0.515 112 Q N -0.110 119.843 119.800 0.255 0.000 2.197 112 Q HA 0.284 4.624 4.340 -0.000 0.000 0.207 112 Q C 1.407 177.597 176.000 0.316 0.000 0.984 112 Q CA 2.420 58.352 55.803 0.215 0.000 0.869 112 Q CB -0.398 28.425 28.738 0.142 0.000 0.906 112 Q HN 2.300 nan 8.270 nan 0.000 0.426 113 G N -0.984 108.031 108.800 0.358 0.000 2.728 113 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 113 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 113 G C -0.568 174.368 174.900 0.061 0.000 1.337 113 G CA -0.090 45.143 45.100 0.221 0.000 0.861 113 G HN 0.282 nan 8.290 nan 0.000 0.597 114 T N 0.805 115.378 114.554 0.032 0.000 2.856 114 T HA 0.751 5.101 4.350 -0.000 0.000 0.283 114 T C 0.437 175.116 174.700 -0.036 0.000 1.008 114 T CA 0.390 62.496 62.100 0.009 0.000 0.997 114 T CB 1.101 69.985 68.868 0.027 0.000 0.992 114 T HN 0.981 nan 8.240 nan 0.000 0.454 115 T N 5.209 119.731 114.554 -0.052 0.000 2.767 115 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 115 T C -0.372 174.274 174.700 -0.089 0.000 0.963 115 T CA -0.519 61.549 62.100 -0.053 0.000 1.019 115 T CB 0.720 69.556 68.868 -0.052 0.000 0.923 115 T HN 0.600 nan 8.240 nan 0.000 0.468 116 L N 2.925 124.082 121.223 -0.111 0.000 2.333 116 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 116 L C -0.754 176.060 176.870 -0.094 0.000 1.010 116 L CA -0.311 54.425 54.840 -0.173 0.000 0.818 116 L CB 2.125 43.961 42.059 -0.371 0.000 1.306 116 L HN 0.600 nan 8.230 nan 0.000 0.430 117 T N 2.701 117.202 114.554 -0.090 0.000 2.879 117 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 117 T C -0.840 173.857 174.700 -0.005 0.000 0.993 117 T CA -0.477 61.605 62.100 -0.030 0.000 0.975 117 T CB 1.561 70.383 68.868 -0.077 0.000 0.981 117 T HN 0.337 nan 8.240 nan 0.000 0.439 118 V N 2.870 122.805 119.914 0.035 0.000 2.328 118 V HA 0.794 4.914 4.120 -0.000 0.000 0.278 118 V C 0.160 176.301 176.094 0.078 0.000 1.021 118 V CA -0.233 62.089 62.300 0.037 0.000 0.838 118 V CB 0.814 32.650 31.823 0.022 0.000 0.999 118 V HN 1.017 nan 8.190 nan 0.000 0.447 119 S N 2.952 118.716 115.700 0.106 0.000 2.636 119 S HA 0.431 4.901 4.470 -0.000 0.000 0.266 119 S C 0.374 175.046 174.600 0.121 0.000 1.147 119 S CA 0.122 58.402 58.200 0.133 0.000 0.815 119 S CB 2.042 65.396 63.200 0.257 0.000 1.119 119 S HN 0.677 nan 8.310 nan 0.000 0.470 120 S N 0.821 116.565 115.700 0.073 0.000 2.554 120 S HA 0.542 5.011 4.470 -0.000 0.000 0.226 120 S C 0.691 175.309 174.600 0.030 0.000 0.980 120 S CA 0.105 58.333 58.200 0.047 0.000 0.939 120 S CB 0.229 63.436 63.200 0.010 0.000 0.832 120 S HN 0.993 nan 8.310 nan 0.000 0.486 121 A N 2.206 125.035 122.820 0.014 0.000 2.346 121 A HA 0.415 4.735 4.320 -0.000 0.000 0.255 121 A C 0.497 178.126 177.584 0.074 0.000 1.113 121 A CA -0.132 51.810 52.037 -0.157 0.000 0.798 121 A CB 0.257 18.765 19.000 -0.819 0.000 1.073 121 A HN 0.228 nan 8.150 nan 0.000 0.502 122 K N 0.622 121.028 120.400 0.009 0.000 2.213 122 K HA 0.276 4.596 4.320 -0.000 0.000 0.270 122 K C -0.569 176.223 176.600 0.321 0.000 1.002 122 K CA -0.154 56.217 56.287 0.140 0.000 0.868 122 K CB 0.731 33.265 32.500 0.056 0.000 1.093 122 K HN 0.713 nan 8.250 nan 0.000 0.454 123 T N 3.288 118.038 114.554 0.326 0.000 2.905 123 T HA 0.022 4.371 4.350 -0.000 0.000 0.299 123 T C -0.301 174.570 174.700 0.285 0.000 1.024 123 T CA 0.557 62.849 62.100 0.320 0.000 1.151 123 T CB 0.035 68.995 68.868 0.152 0.000 0.987 123 T HN 0.632 nan 8.240 nan 0.000 0.535 124 T N 3.152 117.916 114.554 0.351 0.000 3.143 124 T HA 0.421 4.771 4.350 -0.000 0.000 0.312 124 T C -3.037 171.808 174.700 0.242 0.000 0.986 124 T CA -1.796 60.448 62.100 0.241 0.000 1.024 124 T CB 1.491 70.458 68.868 0.166 0.000 1.030 124 T HN 0.125 nan 8.240 nan 0.000 0.448 125 P HA 0.079 nan 4.420 nan 0.000 0.267 125 P C -2.338 175.002 177.300 0.067 0.000 1.175 125 P CA -0.355 62.844 63.100 0.164 0.000 0.763 125 P CB -0.003 31.763 31.700 0.111 0.000 0.795 126 P HA 0.274 nan 4.420 nan 0.000 0.287 126 P C -1.091 176.144 177.300 -0.109 0.000 1.290 126 P CA -0.485 62.575 63.100 -0.066 0.000 0.889 126 P CB 1.485 33.052 31.700 -0.222 0.000 1.190 127 S N -0.158 115.436 115.700 -0.177 0.000 2.501 127 S HA 0.501 4.971 4.470 -0.000 0.000 0.301 127 S C -0.350 173.931 174.600 -0.531 0.000 1.096 127 S CA -0.594 57.417 58.200 -0.315 0.000 1.063 127 S CB 1.108 64.108 63.200 -0.334 0.000 1.042 127 S HN 0.230 nan 8.310 nan 0.000 0.494 128 V N 3.571 123.210 119.914 -0.458 0.000 2.378 128 V HA 0.465 4.585 4.120 -0.000 0.000 0.288 128 V C -1.484 174.443 176.094 -0.279 0.000 1.016 128 V CA -0.785 61.291 62.300 -0.374 0.000 0.840 128 V CB 0.002 31.715 31.823 -0.183 0.000 0.994 128 V HN 0.752 nan 8.190 nan 0.000 0.431 129 Y N 5.931 126.243 120.300 0.019 0.000 2.377 129 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 129 Y C -2.235 173.690 175.900 0.042 0.000 1.011 129 Y CA -3.414 54.705 58.100 0.031 0.000 1.093 129 Y CB 1.772 40.252 38.460 0.033 0.000 1.201 129 Y HN 0.407 nan 8.280 nan 0.000 0.455 130 P HA 0.317 nan 4.420 nan 0.000 0.294 130 P C -1.042 176.340 177.300 0.136 0.000 1.294 130 P CA -0.340 62.856 63.100 0.161 0.000 0.827 130 P CB 1.654 33.443 31.700 0.150 0.000 0.992 131 L N 2.748 124.045 121.223 0.122 0.000 2.287 131 L HA 0.594 4.934 4.340 -0.000 0.000 0.280 131 L C 0.603 177.483 176.870 0.016 0.000 1.055 131 L CA -0.568 54.318 54.840 0.076 0.000 0.863 131 L CB 0.865 42.972 42.059 0.079 0.000 1.245 131 L HN 0.377 nan 8.230 nan 0.000 0.432 132 A N 4.794 127.624 122.820 0.017 0.000 2.337 132 A HA 0.794 5.114 4.320 -0.000 0.000 0.331 132 A C -1.567 176.008 177.584 -0.014 0.000 1.137 132 A CA -1.127 50.894 52.037 -0.026 0.000 0.807 132 A CB 0.941 19.982 19.000 0.068 0.000 1.250 132 A HN 0.568 nan 8.150 nan 0.000 0.468 133 P HA 0.077 nan 4.420 nan 0.000 0.240 133 P C 1.348 178.667 177.300 0.032 0.000 1.190 133 P CA 0.953 64.047 63.100 -0.010 0.000 0.781 133 P CB 0.035 31.715 31.700 -0.034 0.000 0.931 134 G N 1.719 110.559 108.800 0.066 0.000 2.990 134 G HA2 -0.460 3.499 3.960 -0.000 0.000 0.359 134 G HA3 -0.460 3.499 3.960 -0.000 0.000 0.359 134 G C 1.333 176.268 174.900 0.057 0.000 0.951 134 G CA 2.248 47.394 45.100 0.078 0.000 0.794 134 G HN 0.326 nan 8.290 nan 0.000 0.982 135 S N 0.295 116.020 115.700 0.041 0.000 2.008 135 S HA -0.138 4.332 4.470 -0.000 0.000 0.512 135 S C 1.513 176.130 174.600 0.030 0.000 0.934 135 S CA 2.452 60.670 58.200 0.030 0.000 3.172 135 S CB -1.173 62.039 63.200 0.021 0.000 2.229 135 S HN 1.938 nan 8.310 nan 0.000 0.534 136 A N 0.107 122.941 122.820 0.024 0.000 2.316 136 A HA 0.745 5.065 4.320 -0.000 0.000 0.284 136 A C 0.890 178.490 177.584 0.025 0.000 1.115 136 A CA 0.088 52.138 52.037 0.022 0.000 0.812 136 A CB 0.711 19.720 19.000 0.015 0.000 1.064 136 A HN 0.687 nan 8.150 nan 0.000 0.489 137 A N 0.244 123.080 122.820 0.027 0.000 2.179 137 A HA 0.464 4.784 4.320 -0.000 0.000 0.224 137 A C 0.787 178.383 177.584 0.020 0.000 1.759 137 A CA 1.037 53.093 52.037 0.031 0.000 0.688 137 A CB -0.629 18.394 19.000 0.039 0.000 1.342 137 A HN 1.438 nan 8.150 nan 0.000 0.543 138 Q N -0.454 119.356 119.800 0.018 0.000 2.430 138 Q HA -0.123 4.217 4.340 -0.000 0.000 0.333 138 Q C 0.331 176.337 176.000 0.011 0.000 1.447 138 Q CA 1.153 56.964 55.803 0.012 0.000 0.852 138 Q CB -1.605 27.138 28.738 0.008 0.000 1.101 138 Q HN 1.032 nan 8.270 nan 0.000 0.345 139 T N -2.700 111.863 114.554 0.015 0.000 2.614 139 T HA 0.366 4.716 4.350 -0.000 0.000 0.163 139 T C 0.746 175.454 174.700 0.013 0.000 0.806 139 T CA 0.374 62.483 62.100 0.015 0.000 1.020 139 T CB 0.100 68.984 68.868 0.028 0.000 2.539 139 T HN 0.547 nan 8.240 nan 0.000 0.380 140 N N 0.572 119.283 118.700 0.017 0.000 2.778 140 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 140 N C -0.616 174.900 175.510 0.010 0.000 1.069 140 N CA 0.662 53.720 53.050 0.013 0.000 0.831 140 N CB -0.770 37.723 38.487 0.010 0.000 1.142 140 N HN 0.566 nan 8.380 nan 0.000 0.573 141 S N -1.397 114.309 115.700 0.009 0.000 2.929 141 S HA 0.444 4.914 4.470 -0.000 0.000 0.311 141 S C -0.542 174.058 174.600 0.001 0.000 1.213 141 S CA -0.944 57.258 58.200 0.004 0.000 0.908 141 S CB 0.765 63.965 63.200 -0.001 0.000 1.287 141 S HN 0.027 nan 8.310 nan 0.000 0.594 142 M N 1.767 121.361 119.600 -0.010 0.000 2.247 142 M HA 0.207 4.687 4.480 -0.000 0.000 0.318 142 M C -0.109 176.171 176.300 -0.034 0.000 1.054 142 M CA 0.439 55.724 55.300 -0.024 0.000 1.117 142 M CB -0.216 32.361 32.600 -0.040 0.000 1.515 142 M HN 0.511 nan 8.290 nan 0.000 0.442 143 V N 2.261 122.144 119.914 -0.052 0.000 2.881 143 V HA 0.605 4.725 4.120 -0.000 0.000 0.316 143 V C -0.216 175.776 176.094 -0.170 0.000 1.070 143 V CA -0.255 61.991 62.300 -0.089 0.000 0.976 143 V CB 2.542 34.326 31.823 -0.066 0.000 1.038 143 V HN 0.993 nan 8.190 nan 0.000 0.446 144 T N 5.701 120.134 114.554 -0.201 0.000 2.876 144 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 144 T C -0.931 173.584 174.700 -0.308 0.000 1.014 144 T CA -0.309 61.650 62.100 -0.236 0.000 0.986 144 T CB 1.340 70.123 68.868 -0.142 0.000 1.021 144 T HN 0.484 nan 8.240 nan 0.000 0.458 145 L N 0.884 121.891 121.223 -0.359 0.000 2.327 145 L HA 0.870 5.210 4.340 -0.000 0.000 0.258 145 L C 0.742 177.520 176.870 -0.155 0.000 1.024 145 L CA -1.027 53.608 54.840 -0.342 0.000 0.825 145 L CB 2.114 43.852 42.059 -0.535 0.000 1.386 145 L HN 0.815 nan 8.230 nan 0.000 0.417 146 G N -1.133 107.664 108.800 -0.004 0.000 3.175 146 G HA2 0.552 4.512 3.960 -0.000 0.000 0.153 146 G HA3 0.552 4.512 3.960 -0.000 0.000 0.153 146 G C -1.113 173.982 174.900 0.326 0.000 1.216 146 G CA -0.421 44.777 45.100 0.163 0.000 0.943 146 G HN 0.819 nan 8.290 nan 0.000 0.611 147 c N -0.657 118.086 118.600 0.238 0.000 3.082 147 c HA 0.252 4.822 4.570 -0.000 0.000 0.377 147 c C -1.008 173.153 174.090 0.118 0.000 0.934 147 c CA -0.629 55.806 56.329 0.177 0.000 1.343 147 c CB -1.646 40.968 42.510 0.173 0.000 1.734 147 c HN 1.280 nan 8.230 nan 0.000 0.492 148 L N 5.512 126.791 121.223 0.094 0.000 2.342 148 L HA 1.026 5.366 4.340 -0.000 0.000 0.271 148 L C -0.844 176.014 176.870 -0.020 0.000 1.008 148 L CA -0.662 54.222 54.840 0.073 0.000 0.818 148 L CB 2.081 44.213 42.059 0.122 0.000 1.296 148 L HN 0.450 nan 8.230 nan 0.000 0.427 149 V N 3.524 123.424 119.914 -0.023 0.000 2.347 149 V HA 0.485 4.605 4.120 -0.000 0.000 0.280 149 V C -0.090 176.036 176.094 0.053 0.000 1.021 149 V CA -0.358 61.891 62.300 -0.085 0.000 0.847 149 V CB 1.187 32.901 31.823 -0.182 0.000 0.990 149 V HN 0.837 nan 8.190 nan 0.000 0.444 150 K N 3.241 123.645 120.400 0.006 0.000 2.435 150 K HA 0.661 4.980 4.320 -0.000 0.000 0.251 150 K C 0.468 177.131 176.600 0.105 0.000 0.954 150 K CA 0.000 56.347 56.287 0.100 0.000 0.820 150 K CB 1.939 34.497 32.500 0.097 0.000 1.292 150 K HN 0.911 nan 8.250 nan 0.000 0.436 151 G N 2.964 111.840 108.800 0.126 0.000 2.351 151 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.297 151 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.297 151 G C -0.964 174.019 174.900 0.138 0.000 1.054 151 G CA 1.079 46.231 45.100 0.087 0.000 1.123 151 G HN 0.644 nan 8.290 nan 0.000 0.512 152 Y N -1.669 118.650 120.300 0.032 0.000 2.576 152 Y HA 0.890 5.440 4.550 -0.000 0.000 0.346 152 Y C -0.693 175.353 175.900 0.242 0.000 1.018 152 Y CA -2.981 55.119 58.100 -0.001 0.000 1.050 152 Y CB 1.592 39.898 38.460 -0.257 0.000 1.280 152 Y HN 0.803 nan 8.280 nan 0.000 0.474 153 F N 2.793 122.815 119.950 0.121 0.000 2.765 153 F HA 0.589 5.115 4.527 -0.000 0.000 0.313 153 F C -3.195 172.821 175.800 0.359 0.000 1.136 153 F CA -1.689 56.424 58.000 0.188 0.000 0.952 153 F CB 1.972 40.997 39.000 0.041 0.000 1.268 153 F HN 0.505 nan 8.300 nan 0.000 0.441 154 P HA 0.188 nan 4.420 nan 0.000 0.278 154 P C -0.889 176.304 177.300 -0.177 0.000 1.266 154 P CA -0.146 62.333 63.100 -1.035 0.000 0.807 154 P CB 1.176 32.385 31.700 -0.818 0.000 1.094 155 E N 0.761 120.844 120.200 -0.196 0.000 2.425 155 E HA 0.138 4.488 4.350 -0.000 0.000 0.258 155 E C -1.864 174.723 176.600 -0.021 0.000 1.151 155 E CA -0.521 55.812 56.400 -0.113 0.000 0.958 155 E CB -0.286 29.231 29.700 -0.305 0.000 0.968 155 E HN 0.463 nan 8.360 nan 0.000 0.451 156 P HA 0.377 nan 4.420 nan 0.000 0.293 156 P C -1.195 176.156 177.300 0.084 0.000 1.303 156 P CA -0.640 62.484 63.100 0.041 0.000 0.972 156 P CB 1.605 33.286 31.700 -0.031 0.000 1.377 157 V N -3.470 116.423 119.914 -0.036 0.000 3.040 157 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 157 V C -0.365 175.652 176.094 -0.128 0.000 1.115 157 V CA -0.869 61.346 62.300 -0.142 0.000 0.998 157 V CB 1.350 32.881 31.823 -0.487 0.000 1.042 157 V HN 0.803 nan 8.190 nan 0.000 0.433 158 T N -0.382 114.094 114.554 -0.129 0.000 2.824 158 T HA 0.769 5.119 4.350 -0.000 0.000 0.282 158 T C -0.857 173.749 174.700 -0.158 0.000 0.993 158 T CA -0.629 61.402 62.100 -0.115 0.000 0.967 158 T CB 1.593 70.409 68.868 -0.085 0.000 0.960 158 T HN 1.248 nan 8.240 nan 0.000 0.441 159 V N 3.263 123.076 119.914 -0.169 0.000 2.815 159 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 159 V C -0.019 175.899 176.094 -0.294 0.000 1.064 159 V CA 0.314 62.457 62.300 -0.262 0.000 0.952 159 V CB 2.103 33.758 31.823 -0.280 0.000 1.020 159 V HN 1.507 nan 8.190 nan 0.000 0.439 160 T N 1.475 115.748 114.554 -0.468 0.000 2.618 160 T HA 0.627 4.977 4.350 -0.000 0.000 0.293 160 T C -1.684 172.576 174.700 -0.733 0.000 1.093 160 T CA -0.714 61.142 62.100 -0.407 0.000 1.061 160 T CB 1.464 70.229 68.868 -0.172 0.000 1.498 160 T HN 0.682 nan 8.240 nan 0.000 0.494 161 W N 0.754 122.046 121.300 -0.013 0.000 3.036 161 W HA 0.574 5.234 4.660 -0.000 0.000 0.337 161 W C 0.004 176.526 176.519 0.005 0.000 1.055 161 W CA -0.599 56.743 57.345 -0.005 0.000 1.248 161 W CB 0.884 30.336 29.460 -0.013 0.000 1.335 161 W HN 1.028 nan 8.180 nan 0.000 0.446 162 N N 2.498 121.353 118.700 0.258 0.000 2.708 162 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 162 N C 0.185 175.752 175.510 0.096 0.000 1.097 162 N CA 1.104 54.251 53.050 0.162 0.000 0.710 162 N CB -0.786 37.802 38.487 0.169 0.000 1.032 162 N HN 0.488 nan 8.380 nan 0.000 0.551 163 S N -3.096 112.640 115.700 0.060 0.000 3.533 163 S HA -0.094 4.376 4.470 -0.000 0.000 0.287 163 S C 1.224 175.844 174.600 0.033 0.000 1.241 163 S CA 1.253 59.469 58.200 0.027 0.000 0.858 163 S CB -1.573 61.642 63.200 0.025 0.000 1.033 163 S HN 1.309 nan 8.310 nan 0.000 0.619 164 G N -0.355 108.479 108.800 0.058 0.000 2.213 164 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.236 164 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.236 164 G C 0.899 175.845 174.900 0.077 0.000 0.991 164 G CA 0.752 45.889 45.100 0.061 0.000 0.629 164 G HN 0.863 nan 8.290 nan 0.000 0.517 165 S N -0.087 115.661 115.700 0.081 0.000 2.370 165 S HA 0.065 4.535 4.470 -0.000 0.000 0.226 165 S C 1.225 175.870 174.600 0.074 0.000 1.033 165 S CA 0.897 59.138 58.200 0.068 0.000 1.011 165 S CB -0.148 63.091 63.200 0.065 0.000 0.852 165 S HN 0.487 nan 8.310 nan 0.000 0.457 166 L N 2.117 123.408 121.223 0.115 0.000 2.334 166 L HA 0.253 4.593 4.340 -0.000 0.000 0.286 166 L C 0.679 177.611 176.870 0.104 0.000 1.108 166 L CA -0.351 54.536 54.840 0.079 0.000 0.875 166 L CB 0.775 42.867 42.059 0.055 0.000 1.246 166 L HN 0.174 nan 8.230 nan 0.000 0.439 167 S N 0.317 116.050 115.700 0.055 0.000 2.444 167 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 167 S C 0.938 175.552 174.600 0.023 0.000 1.054 167 S CA 0.041 58.275 58.200 0.058 0.000 0.947 167 S CB 0.283 63.506 63.200 0.038 0.000 0.850 167 S HN 0.727 nan 8.310 nan 0.000 0.527 168 S N 0.787 116.481 115.700 -0.009 0.000 2.565 168 S HA 0.529 4.999 4.470 -0.000 0.000 0.276 168 S C 1.054 175.599 174.600 -0.091 0.000 1.326 168 S CA 0.046 58.226 58.200 -0.034 0.000 1.045 168 S CB 0.800 63.984 63.200 -0.027 0.000 0.918 168 S HN 0.992 nan 8.310 nan 0.000 0.505 169 G N 0.368 109.101 108.800 -0.111 0.000 2.136 169 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.242 169 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.242 169 G C 0.002 174.699 174.900 -0.339 0.000 0.989 169 G CA 0.052 45.026 45.100 -0.210 0.000 0.682 169 G HN 2.086 nan 8.290 nan 0.000 0.522 170 V N -2.557 117.210 119.914 -0.246 0.000 2.555 170 V HA 0.869 4.989 4.120 -0.000 0.000 0.302 170 V C -0.270 175.765 176.094 -0.099 0.000 1.038 170 V CA -1.391 60.786 62.300 -0.206 0.000 0.887 170 V CB 1.562 33.386 31.823 0.002 0.000 0.991 170 V HN 0.355 nan 8.190 nan 0.000 0.434 171 H N 1.944 120.951 119.070 -0.106 0.000 2.589 171 H HA 0.606 5.162 4.556 -0.000 0.000 0.335 171 H C -0.624 174.434 175.328 -0.450 0.000 1.019 171 H CA -0.623 55.221 56.048 -0.341 0.000 1.213 171 H CB 2.073 31.493 29.762 -0.570 0.000 1.472 171 H HN 0.775 nan 8.280 nan 0.000 0.508 172 T N 4.753 119.173 114.554 -0.224 0.000 2.788 172 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 172 T C -0.156 174.405 174.700 -0.232 0.000 1.009 172 T CA -0.638 61.370 62.100 -0.153 0.000 0.949 172 T CB -0.008 68.844 68.868 -0.026 0.000 0.946 172 T HN 0.237 nan 8.240 nan 0.000 0.453 173 F N 3.550 123.556 119.950 0.094 0.000 2.444 173 F HA 0.371 4.898 4.527 -0.000 0.000 0.331 173 F C -1.667 174.171 175.800 0.063 0.000 1.167 173 F CA -2.374 55.668 58.000 0.070 0.000 1.262 173 F CB -0.205 38.840 39.000 0.075 0.000 1.196 173 F HN 0.315 nan 8.300 nan 0.000 0.583 174 P HA 0.209 nan 4.420 nan 0.000 0.276 174 P C -0.922 176.492 177.300 0.190 0.000 1.253 174 P CA -0.306 62.893 63.100 0.164 0.000 0.766 174 P CB 0.510 32.294 31.700 0.140 0.000 0.845 175 A N 3.814 126.740 122.820 0.177 0.000 2.540 175 A HA 0.215 4.535 4.320 -0.000 0.000 0.239 175 A C 0.187 177.931 177.584 0.267 0.000 1.061 175 A CA 0.035 52.216 52.037 0.239 0.000 0.758 175 A CB -0.150 19.012 19.000 0.270 0.000 0.991 175 A HN 0.407 nan 8.150 nan 0.000 0.502 176 V N 3.649 123.709 119.914 0.242 0.000 2.439 176 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 176 V C 0.030 176.210 176.094 0.143 0.000 1.039 176 V CA -0.580 61.827 62.300 0.178 0.000 0.913 176 V CB 1.119 33.000 31.823 0.097 0.000 0.983 176 V HN 0.804 nan 8.190 nan 0.000 0.460 177 L N 4.540 125.796 121.223 0.055 0.000 2.289 177 L HA 0.670 5.010 4.340 -0.000 0.000 0.285 177 L C -0.395 176.366 176.870 -0.182 0.000 1.049 177 L CA 0.377 55.077 54.840 -0.232 0.000 0.804 177 L CB 1.305 43.144 42.059 -0.366 0.000 1.195 177 L HN 0.877 nan 8.230 nan 0.000 0.428 178 Q N 2.819 122.480 119.800 -0.232 0.000 2.284 178 Q HA 0.426 4.766 4.340 -0.000 0.000 0.269 178 Q C -0.386 175.502 176.000 -0.186 0.000 1.026 178 Q CA -0.054 55.654 55.803 -0.159 0.000 0.831 178 Q CB 1.750 30.433 28.738 -0.092 0.000 1.322 178 Q HN 0.871 nan 8.270 nan 0.000 0.419 179 S N 3.313 118.915 115.700 -0.162 0.000 3.378 179 S HA -0.229 4.241 4.470 -0.000 0.000 0.365 179 S C -0.276 174.185 174.600 -0.232 0.000 0.951 179 S CA 1.079 59.180 58.200 -0.165 0.000 1.274 179 S CB -1.389 61.742 63.200 -0.115 0.000 0.915 179 S HN 1.007 nan 8.310 nan 0.000 0.513 180 D N -1.569 118.633 120.400 -0.329 0.000 3.070 180 D HA -0.131 4.509 4.640 -0.000 0.000 0.210 180 D C -0.241 175.763 176.300 -0.492 0.000 1.103 180 D CA 1.480 55.172 54.000 -0.514 0.000 0.980 180 D CB -0.973 39.549 40.800 -0.463 0.000 1.100 180 D HN 0.582 nan 8.370 nan 0.000 0.423 181 L N -0.148 120.853 121.223 -0.370 0.000 2.445 181 L HA 0.437 4.777 4.340 -0.000 0.000 0.262 181 L C -0.149 176.482 176.870 -0.398 0.000 0.974 181 L CA -0.643 54.032 54.840 -0.275 0.000 0.822 181 L CB 1.395 43.371 42.059 -0.138 0.000 1.339 181 L HN -0.181 nan 8.230 nan 0.000 0.409 182 Y N 0.380 120.452 120.300 -0.379 0.000 2.453 182 Y HA 0.677 5.227 4.550 -0.000 0.000 0.326 182 Y C 0.358 176.155 175.900 -0.171 0.000 1.186 182 Y CA -0.385 57.441 58.100 -0.456 0.000 1.200 182 Y CB 2.181 39.963 38.460 -1.130 0.000 1.247 182 Y HN 0.439 nan 8.280 nan 0.000 0.482 183 T N 4.055 118.743 114.554 0.223 0.000 3.293 183 T HA 0.512 4.862 4.350 -0.000 0.000 0.320 183 T C -1.239 173.611 174.700 0.250 0.000 0.995 183 T CA -0.700 61.549 62.100 0.248 0.000 1.041 183 T CB 0.450 69.400 68.868 0.138 0.000 1.058 183 T HN 0.542 nan 8.240 nan 0.000 0.453 184 L N 0.754 122.137 121.223 0.266 0.000 2.230 184 L HA 1.084 5.424 4.340 -0.000 0.000 0.255 184 L C -0.403 176.572 176.870 0.174 0.000 1.039 184 L CA -0.819 54.153 54.840 0.220 0.000 0.846 184 L CB 1.971 44.163 42.059 0.222 0.000 1.419 184 L HN 0.627 nan 8.230 nan 0.000 0.435 185 S N -0.925 114.914 115.700 0.233 0.000 2.550 185 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 185 S C -0.862 173.969 174.600 0.386 0.000 1.145 185 S CA -0.274 58.079 58.200 0.254 0.000 0.852 185 S CB 1.142 64.473 63.200 0.219 0.000 1.119 185 S HN 1.139 nan 8.310 nan 0.000 0.465 186 S N 0.535 116.423 115.700 0.313 0.000 2.568 186 S HA 0.789 5.259 4.470 -0.000 0.000 0.302 186 S C -0.720 174.149 174.600 0.448 0.000 1.082 186 S CA -0.336 58.061 58.200 0.330 0.000 1.009 186 S CB 1.744 65.078 63.200 0.222 0.000 1.069 186 S HN 1.403 nan 8.310 nan 0.000 0.500 187 S N 3.785 119.701 115.700 0.361 0.000 2.279 187 S HA 0.378 4.848 4.470 -0.000 0.000 0.176 187 S C -0.419 174.120 174.600 -0.101 0.000 1.554 187 S CA -0.571 57.747 58.200 0.197 0.000 1.242 187 S CB 0.242 63.611 63.200 0.281 0.000 1.163 187 S HN 0.897 nan 8.310 nan 0.000 0.449 188 V N 3.905 123.582 119.914 -0.395 0.000 3.319 188 V HA 0.684 4.804 4.120 -0.000 0.000 0.303 188 V C -0.151 175.618 176.094 -0.542 0.000 1.094 188 V CA 0.547 62.342 62.300 -0.843 0.000 1.106 188 V CB 1.671 32.425 31.823 -1.783 0.000 1.099 188 V HN 0.859 nan 8.190 nan 0.000 0.476 189 T N 3.635 117.901 114.554 -0.480 0.000 3.305 189 T HA 0.289 4.639 4.350 -0.000 0.000 0.309 189 T C -0.639 173.911 174.700 -0.250 0.000 0.889 189 T CA 0.014 61.920 62.100 -0.324 0.000 1.386 189 T CB 0.540 69.256 68.868 -0.253 0.000 0.929 189 T HN 0.973 nan 8.240 nan 0.000 0.538 190 V N 0.642 120.414 119.914 -0.238 0.000 3.336 190 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 190 V C -2.496 173.561 176.094 -0.060 0.000 1.073 190 V CA -2.587 59.639 62.300 -0.122 0.000 1.074 190 V CB -0.140 31.651 31.823 -0.053 0.000 1.161 190 V HN 0.313 nan 8.190 nan 0.000 0.460 191 P HA 0.103 nan 4.420 nan 0.000 0.266 191 P C 1.033 178.345 177.300 0.020 0.000 1.193 191 P CA 0.623 63.723 63.100 -0.000 0.000 0.770 191 P CB 0.390 32.097 31.700 0.012 0.000 0.836 192 S N 1.234 116.940 115.700 0.010 0.000 2.426 192 S HA -0.271 4.199 4.470 -0.000 0.000 0.253 192 S C 1.696 176.324 174.600 0.046 0.000 1.104 192 S CA 2.479 60.690 58.200 0.019 0.000 1.158 192 S CB -0.777 62.430 63.200 0.013 0.000 1.043 192 S HN 0.769 nan 8.310 nan 0.000 0.443 193 S N -0.605 115.125 115.700 0.050 0.000 2.559 193 S HA 0.106 4.576 4.470 -0.000 0.000 0.212 193 S C 0.867 175.524 174.600 0.095 0.000 0.994 193 S CA 0.181 58.419 58.200 0.064 0.000 0.903 193 S CB -0.895 62.325 63.200 0.034 0.000 0.861 193 S HN 0.235 nan 8.310 nan 0.000 0.601 194 T N 2.727 117.322 114.554 0.068 0.000 2.428 194 T HA -0.021 4.329 4.350 -0.000 0.000 0.219 194 T C -0.216 174.586 174.700 0.169 0.000 1.176 194 T CA 1.306 63.450 62.100 0.074 0.000 2.917 194 T CB -1.089 67.809 68.868 0.049 0.000 0.978 194 T HN 0.735 nan 8.240 nan 0.000 0.367 195 W N 3.959 125.244 121.300 -0.025 0.000 4.506 195 W HA 0.109 4.769 4.660 -0.000 0.000 0.159 195 W C -2.389 174.122 176.519 -0.013 0.000 3.471 195 W CA 0.067 57.397 57.345 -0.026 0.000 1.165 195 W CB -0.825 28.612 29.460 -0.039 0.000 2.094 195 W HN 0.347 nan 8.180 nan 0.000 0.385 196 P HA -0.351 nan 4.420 nan 0.000 0.230 196 P C 1.677 178.545 177.300 -0.720 0.000 1.150 196 P CA 4.130 66.544 63.100 -1.144 0.000 0.933 196 P CB -0.393 31.046 31.700 -0.435 0.000 0.785 197 S N -0.862 114.598 115.700 -0.399 0.000 2.406 197 S HA -0.156 4.314 4.470 -0.000 0.000 0.211 197 S C 0.875 175.338 174.600 -0.228 0.000 1.045 197 S CA 0.679 58.738 58.200 -0.235 0.000 1.058 197 S CB -1.485 61.636 63.200 -0.130 0.000 1.044 197 S HN 0.196 nan 8.310 nan 0.000 0.413 198 E N 1.849 121.951 120.200 -0.162 0.000 2.437 198 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 198 E C -0.429 176.125 176.600 -0.077 0.000 1.030 198 E CA 0.146 56.499 56.400 -0.078 0.000 0.934 198 E CB 0.238 29.940 29.700 0.003 0.000 0.943 198 E HN 0.309 nan 8.360 nan 0.000 0.444 199 T N 1.764 116.318 114.554 0.000 0.000 2.910 199 T HA 0.316 4.666 4.350 -0.000 0.000 0.293 199 T C -0.451 174.352 174.700 0.172 0.000 1.015 199 T CA -0.410 61.727 62.100 0.061 0.000 1.094 199 T CB 0.771 69.671 68.868 0.054 0.000 0.968 199 T HN 0.109 nan 8.240 nan 0.000 0.521 200 V N 3.048 123.131 119.914 0.283 0.000 2.655 200 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 200 V C -0.361 175.944 176.094 0.351 0.000 1.082 200 V CA -0.683 61.817 62.300 0.333 0.000 0.899 200 V CB 2.435 34.494 31.823 0.395 0.000 1.014 200 V HN 1.049 nan 8.190 nan 0.000 0.429 201 T N 2.793 117.560 114.554 0.357 0.000 2.896 201 T HA 0.526 4.876 4.350 -0.000 0.000 0.297 201 T C -0.565 174.302 174.700 0.280 0.000 1.108 201 T CA -0.586 61.696 62.100 0.304 0.000 1.004 201 T CB 1.769 70.729 68.868 0.153 0.000 1.159 201 T HN 0.910 nan 8.240 nan 0.000 0.499 202 c N 1.404 119.956 118.600 -0.081 0.000 2.382 202 c HA 0.811 5.381 4.570 -0.000 0.000 0.327 202 c C -0.347 173.527 174.090 -0.360 0.000 1.250 202 c CA -1.241 54.670 56.329 -0.697 0.000 1.707 202 c CB -0.525 41.313 42.510 -1.120 0.000 2.272 202 c HN 0.844 nan 8.230 nan 0.000 0.506 203 N N 1.551 120.036 118.700 -0.359 0.000 2.546 203 N HA 0.510 5.250 4.740 -0.000 0.000 0.238 203 N C -0.657 174.716 175.510 -0.227 0.000 0.984 203 N CA -0.330 52.593 53.050 -0.212 0.000 0.935 203 N CB 1.436 39.839 38.487 -0.140 0.000 1.122 203 N HN 0.650 nan 8.380 nan 0.000 0.510 204 V N 0.992 120.789 119.914 -0.196 0.000 2.465 204 V HA 0.787 4.907 4.120 -0.000 0.000 0.279 204 V C 0.184 176.194 176.094 -0.140 0.000 1.045 204 V CA -0.743 61.441 62.300 -0.193 0.000 0.938 204 V CB 1.014 32.716 31.823 -0.202 0.000 0.986 204 V HN 0.721 nan 8.190 nan 0.000 0.467 205 A N 3.256 125.996 122.820 -0.134 0.000 2.359 205 A HA 0.693 5.013 4.320 -0.000 0.000 0.303 205 A C -1.159 176.403 177.584 -0.037 0.000 1.066 205 A CA -0.490 51.499 52.037 -0.079 0.000 0.730 205 A CB 0.991 19.946 19.000 -0.074 0.000 1.211 205 A HN 0.915 nan 8.150 nan 0.000 0.439 206 H N 4.147 123.139 119.070 -0.130 0.000 2.786 206 H HA 0.467 5.023 4.556 -0.000 0.000 0.284 206 H C -2.436 172.852 175.328 -0.067 0.000 1.104 206 H CA -2.168 53.812 56.048 -0.114 0.000 1.339 206 H CB 1.492 31.195 29.762 -0.098 0.000 1.427 206 H HN 0.324 nan 8.280 nan 0.000 0.497 207 P HA -0.189 nan 4.420 nan 0.000 0.211 207 P C 1.425 178.531 177.300 -0.324 0.000 1.179 207 P CA 2.329 65.314 63.100 -0.192 0.000 0.910 207 P CB 0.076 31.689 31.700 -0.145 0.000 0.785 208 A N -0.104 122.401 122.820 -0.526 0.000 2.001 208 A HA -0.271 4.049 4.320 -0.000 0.000 0.224 208 A C 1.932 179.276 177.584 -0.399 0.000 1.203 208 A CA 2.834 54.557 52.037 -0.523 0.000 0.667 208 A CB -1.700 16.906 19.000 -0.656 0.000 0.823 208 A HN 0.414 nan 8.150 nan 0.000 0.473 209 S N -2.670 112.761 115.700 -0.448 0.000 2.711 209 S HA 0.408 4.878 4.470 -0.000 0.000 0.247 209 S C 0.417 175.000 174.600 -0.028 0.000 1.079 209 S CA 0.677 58.832 58.200 -0.075 0.000 1.050 209 S CB -0.238 63.077 63.200 0.191 0.000 0.885 209 S HN 0.900 nan 8.310 nan 0.000 0.498 210 S N 0.807 116.464 115.700 -0.072 0.000 3.364 210 S HA -0.164 4.306 4.470 -0.000 0.000 0.361 210 S C 0.338 174.933 174.600 -0.009 0.000 1.107 210 S CA 1.381 59.558 58.200 -0.038 0.000 1.029 210 S CB -2.252 60.932 63.200 -0.026 0.000 0.912 210 S HN 0.815 nan 8.310 nan 0.000 0.513 211 T N 2.930 117.494 114.554 0.017 0.000 2.743 211 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 211 T C 0.132 174.834 174.700 0.003 0.000 0.945 211 T CA -0.534 61.583 62.100 0.029 0.000 1.030 211 T CB 0.897 69.808 68.868 0.072 0.000 0.912 211 T HN 0.512 nan 8.240 nan 0.000 0.483 212 K N 1.290 121.680 120.400 -0.016 0.000 2.613 212 K HA 0.706 5.026 4.320 -0.000 0.000 0.248 212 K C -1.203 175.376 176.600 -0.035 0.000 0.959 212 K CA -1.031 55.237 56.287 -0.033 0.000 0.855 212 K CB 1.581 34.062 32.500 -0.030 0.000 1.143 212 K HN 0.416 nan 8.250 nan 0.000 0.437 213 V N -1.461 118.422 119.914 -0.052 0.000 3.000 213 V HA 0.544 4.664 4.120 -0.000 0.000 0.300 213 V C -1.714 174.342 176.094 -0.063 0.000 1.251 213 V CA -0.870 61.402 62.300 -0.046 0.000 0.972 213 V CB 2.034 33.832 31.823 -0.041 0.000 1.065 213 V HN 0.896 nan 8.190 nan 0.000 0.431 214 D N 2.070 122.444 120.400 -0.043 0.000 2.419 214 D HA 0.671 5.311 4.640 -0.000 0.000 0.234 214 D C -1.187 175.106 176.300 -0.012 0.000 1.014 214 D CA -0.771 53.201 54.000 -0.048 0.000 0.919 214 D CB 3.164 43.943 40.800 -0.034 0.000 1.366 214 D HN 0.543 nan 8.370 nan 0.000 0.490 215 K N 0.935 121.336 120.400 0.003 0.000 2.723 215 K HA 0.196 4.516 4.320 -0.000 0.000 0.229 215 K C -1.390 175.270 176.600 0.100 0.000 1.022 215 K CA -0.638 55.679 56.287 0.050 0.000 1.045 215 K CB 0.640 33.171 32.500 0.052 0.000 1.227 215 K HN 0.116 nan 8.250 nan 0.000 0.516 216 K N 2.724 123.191 120.400 0.112 0.000 2.530 216 K HA -0.007 4.313 4.320 -0.000 0.000 0.280 216 K C 0.253 176.976 176.600 0.205 0.000 1.004 216 K CA 0.039 56.425 56.287 0.164 0.000 1.071 216 K CB 0.156 32.736 32.500 0.134 0.000 0.876 216 K HN 0.361 nan 8.250 nan 0.000 0.487 217 I N 3.653 124.395 120.570 0.288 0.000 2.453 217 I HA -0.054 4.116 4.170 -0.000 0.000 0.300 217 I C 0.123 176.483 176.117 0.405 0.000 1.159 217 I CA -0.198 61.291 61.300 0.316 0.000 1.379 217 I CB -0.277 37.896 38.000 0.288 0.000 1.460 217 I HN 0.413 nan 8.210 nan 0.000 0.601 218 V N 10.643 130.716 119.914 0.265 0.000 2.416 218 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 218 V C -1.795 174.465 176.094 0.277 0.000 1.007 218 V CA -1.003 61.423 62.300 0.211 0.000 1.102 218 V CB 0.005 31.907 31.823 0.132 0.000 1.035 218 V HN 0.485 nan 8.190 nan 0.000 0.473 219 P HA 0.039 nan 4.420 nan 0.000 0.261 219 P C -0.257 177.153 177.300 0.184 0.000 1.173 219 P CA 0.477 63.736 63.100 0.265 0.000 0.760 219 P CB 0.180 31.676 31.700 -0.340 0.000 0.783 220 R N 2.278 122.918 120.500 0.233 0.000 2.903 220 R HA 0.142 4.482 4.340 -0.000 0.000 0.363 220 R C -0.409 175.957 176.300 0.111 0.000 1.161 220 R CA -0.378 55.801 56.100 0.132 0.000 1.109 220 R CB 0.012 30.384 30.300 0.119 0.000 1.399 220 R HN 0.444 nan 8.270 nan 0.000 0.587 221 D N 0.000 120.459 120.400 0.099 0.000 6.856 221 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 221 D CA 0.000 54.046 54.000 0.076 0.000 0.868 221 D CB 0.000 40.828 40.800 0.047 0.000 0.688 221 D HN 0.000 nan 8.370 nan 0.000 0.683