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 3ks3_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.335 175.328 0.012 0.000 0.993 4 H CA 0.000 56.050 56.048 0.004 0.000 1.023 4 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 5 W N 2.151 123.510 121.300 0.098 0.000 2.112 5 W HA 0.531 5.196 4.660 0.008 0.000 0.349 5 W C -0.310 176.205 176.519 -0.007 0.000 1.289 5 W CA 0.334 57.677 57.345 -0.004 0.000 1.256 5 W CB -0.109 29.135 29.460 -0.359 0.000 1.148 5 W HN 0.752 nan 8.180 nan 0.000 0.590 6 G N 1.173 110.114 108.800 0.235 0.000 2.635 6 G HA2 0.346 4.288 3.960 -0.030 0.000 0.194 6 G HA3 0.346 4.288 3.960 -0.030 0.000 0.194 6 G C -1.777 173.086 174.900 -0.063 0.000 1.198 6 G CA -0.676 44.373 45.100 -0.086 0.000 0.972 6 G HN 0.456 nan 8.290 nan 0.000 0.520 7 Y N 0.931 121.239 120.300 0.013 0.000 2.707 7 Y HA 0.480 5.004 4.550 -0.043 0.000 0.249 7 Y C 1.428 177.273 175.900 -0.092 0.000 1.166 7 Y CA -0.226 57.871 58.100 -0.004 0.000 1.184 7 Y CB 1.046 39.499 38.460 -0.012 0.000 1.240 7 Y HN 0.659 nan 8.280 nan 0.000 0.547 8 G N 0.255 109.055 108.800 0.001 0.000 2.557 8 G HA2 0.113 4.055 3.960 -0.030 0.000 0.292 8 G HA3 0.113 4.055 3.960 -0.030 0.000 0.292 8 G C 0.890 175.768 174.900 -0.038 0.000 1.237 8 G CA -0.448 44.645 45.100 -0.011 0.000 0.978 8 G HN 0.210 nan 8.290 nan 0.000 0.498 9 K N -1.132 119.197 120.400 -0.118 0.000 2.147 9 K HA -0.112 4.190 4.320 -0.030 0.000 0.205 9 K C 1.519 177.954 176.600 -0.275 0.000 1.049 9 K CA 1.216 57.353 56.287 -0.251 0.000 0.936 9 K CB -0.117 32.105 32.500 -0.463 0.000 0.722 9 K HN 0.611 nan 8.250 nan 0.000 0.446 10 H N -0.639 118.404 119.070 -0.046 0.000 2.575 10 H HA 0.058 4.594 4.556 -0.033 0.000 0.267 10 H C 0.515 175.543 175.328 -0.499 0.000 0.966 10 H CA 0.750 56.663 56.048 -0.225 0.000 1.165 10 H CB 0.485 30.165 29.762 -0.136 0.000 1.433 10 H HN 0.441 nan 8.280 nan 0.000 0.544 11 N N -0.085 118.542 118.700 -0.122 0.000 2.167 11 N HA 0.067 4.789 4.740 -0.030 0.000 0.234 11 N C 0.771 176.433 175.510 0.253 0.000 1.312 11 N CA 0.041 53.096 53.050 0.009 0.000 0.861 11 N CB -0.036 38.492 38.487 0.068 0.000 1.217 11 N HN 0.045 nan 8.380 nan 0.000 0.504 12 G N 1.179 110.080 108.800 0.168 0.000 2.535 12 G HA2 0.329 4.271 3.960 -0.030 0.000 0.282 12 G HA3 0.329 4.271 3.960 -0.030 0.000 0.282 12 G C -1.534 173.033 174.900 -0.555 0.000 1.350 12 G CA -1.182 43.897 45.100 -0.035 0.000 1.039 12 G HN -0.088 nan 8.290 nan 0.000 0.509 13 P HA -0.101 nan 4.420 nan 0.000 0.217 13 P C 1.504 178.311 177.300 -0.822 0.000 1.148 13 P CA 1.046 63.094 63.100 -1.754 0.000 0.828 13 P CB 0.245 31.262 31.700 -1.138 0.000 0.783 14 E N -1.928 118.000 120.200 -0.454 0.000 2.418 14 E HA -0.128 4.204 4.350 -0.030 0.000 0.197 14 E C 1.526 178.012 176.600 -0.189 0.000 1.026 14 E CA 0.877 57.102 56.400 -0.291 0.000 0.862 14 E CB -0.670 28.846 29.700 -0.307 0.000 0.799 14 E HN 0.546 nan 8.360 nan 0.000 0.518 15 H N -2.028 117.033 119.070 -0.016 0.000 2.595 15 H HA 0.022 4.560 4.556 -0.029 0.000 0.265 15 H C 1.206 176.665 175.328 0.217 0.000 0.953 15 H CA 0.020 56.138 56.048 0.116 0.000 1.197 15 H CB 0.173 30.010 29.762 0.126 0.000 1.438 15 H HN 0.205 nan 8.280 nan 0.000 0.531 16 W N 1.895 123.304 121.300 0.181 0.000 2.350 16 W HA -0.140 4.502 4.660 -0.029 0.000 0.289 16 W C 2.410 179.025 176.519 0.160 0.000 1.215 16 W CA 1.347 58.789 57.345 0.163 0.000 1.236 16 W CB -1.219 28.260 29.460 0.031 0.000 1.130 16 W HN 0.570 nan 8.180 nan 0.000 0.541 17 H N -0.709 118.538 119.070 0.295 0.000 2.489 17 H HA -0.049 4.489 4.556 -0.030 0.000 0.295 17 H C 1.811 177.213 175.328 0.122 0.000 1.082 17 H CA 1.874 58.031 56.048 0.182 0.000 1.295 17 H CB -0.582 29.236 29.762 0.094 0.000 1.380 17 H HN 0.033 nan 8.280 nan 0.000 0.548 18 K N 0.048 120.130 120.400 -0.529 0.000 2.057 18 K HA -0.106 4.196 4.320 -0.030 0.000 0.206 18 K C 1.217 177.699 176.600 -0.196 0.000 1.050 18 K CA 1.464 57.533 56.287 -0.364 0.000 0.935 18 K CB 0.141 32.463 32.500 -0.296 0.000 0.715 18 K HN 0.375 nan 8.250 nan 0.000 0.439 19 D N -0.780 119.497 120.400 -0.206 0.000 2.327 19 D HA 0.028 4.650 4.640 -0.030 0.000 0.205 19 D C -0.307 175.493 176.300 -0.833 0.000 0.989 19 D CA 0.730 54.419 54.000 -0.520 0.000 0.873 19 D CB 0.421 40.811 40.800 -0.683 0.000 0.955 19 D HN 0.025 nan 8.370 nan 0.000 0.515 20 F N 0.681 120.616 119.950 -0.026 0.000 2.686 20 F HA 0.276 4.784 4.527 -0.031 0.000 0.365 20 F C -1.712 174.105 175.800 0.029 0.000 1.196 20 F CA -1.891 56.089 58.000 -0.033 0.000 1.198 20 F CB 1.866 40.802 39.000 -0.107 0.000 1.454 20 F HN -0.222 nan 8.300 nan 0.000 0.539 21 P HA -0.161 nan 4.420 nan 0.000 0.225 21 P C 1.739 179.117 177.300 0.130 0.000 1.148 21 P CA 0.971 64.148 63.100 0.129 0.000 0.779 21 P CB 0.571 32.313 31.700 0.071 0.000 0.780 22 I N 0.103 120.748 120.570 0.126 0.000 3.241 22 I HA -0.052 4.100 4.170 -0.030 0.000 0.280 22 I C 2.018 178.201 176.117 0.109 0.000 1.320 22 I CA 0.006 61.365 61.300 0.099 0.000 1.413 22 I CB -1.029 37.020 38.000 0.081 0.000 1.060 22 I HN -0.152 nan 8.210 nan 0.000 0.500 23 A N -0.142 122.772 122.820 0.156 0.000 2.019 23 A HA -0.153 4.149 4.320 -0.030 0.000 0.219 23 A C 2.033 179.678 177.584 0.102 0.000 1.164 23 A CA 1.252 53.386 52.037 0.161 0.000 0.644 23 A CB -0.387 18.767 19.000 0.258 0.000 0.805 23 A HN 0.468 nan 8.150 nan 0.000 0.449 24 K N 0.025 120.475 120.400 0.083 0.000 2.493 24 K HA 0.235 4.537 4.320 -0.030 0.000 0.207 24 K C 0.875 177.496 176.600 0.034 0.000 1.033 24 K CA 0.061 56.368 56.287 0.033 0.000 1.161 24 K CB 0.540 33.041 32.500 0.002 0.000 0.873 24 K HN 0.391 nan 8.250 nan 0.000 0.491 25 G N 0.808 109.639 108.800 0.050 0.000 2.553 25 G HA2 -0.019 3.923 3.960 -0.030 0.000 0.278 25 G HA3 -0.019 3.923 3.960 -0.030 0.000 0.278 25 G C 0.516 175.443 174.900 0.045 0.000 1.349 25 G CA -0.338 44.791 45.100 0.048 0.000 1.037 25 G HN 0.081 nan 8.290 nan 0.000 0.508 26 E N -0.609 119.619 120.200 0.048 0.000 2.442 26 E HA -0.001 4.331 4.350 -0.030 0.000 0.195 26 E C 1.200 177.843 176.600 0.071 0.000 1.030 26 E CA 0.303 56.733 56.400 0.050 0.000 0.869 26 E CB 0.312 30.038 29.700 0.044 0.000 0.857 26 E HN 0.639 nan 8.360 nan 0.000 0.505 27 R N 0.339 120.893 120.500 0.089 0.000 2.638 27 R HA 0.264 4.586 4.340 -0.030 0.000 0.269 27 R C -0.163 176.233 176.300 0.160 0.000 1.393 27 R CA -0.405 55.776 56.100 0.135 0.000 1.531 27 R CB 0.295 30.678 30.300 0.139 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.872 120.750 119.800 0.129 0.000 2.260 28 Q HA 0.422 4.744 4.340 -0.030 0.000 0.242 28 Q C -0.431 175.654 176.000 0.142 0.000 0.932 28 Q CA -0.174 55.704 55.803 0.125 0.000 0.891 28 Q CB 2.116 30.901 28.738 0.079 0.000 1.222 28 Q HN 0.355 nan 8.270 nan 0.000 0.453 29 S N 1.824 117.599 115.700 0.126 0.000 2.599 29 S HA 0.646 5.098 4.470 -0.030 0.000 0.294 29 S C -2.363 172.193 174.600 -0.074 0.000 1.094 29 S CA -1.128 57.083 58.200 0.017 0.000 0.931 29 S CB 2.071 65.286 63.200 0.026 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.447 nan 4.420 nan 0.000 0.279 30 P C -0.915 176.178 177.300 -0.346 0.000 1.282 30 P CA -0.394 62.319 63.100 -0.645 0.000 0.788 30 P CB 0.473 31.628 31.700 -0.910 0.000 1.139 31 V N -4.357 115.343 119.914 -0.358 0.000 3.130 31 V HA 0.542 4.644 4.120 -0.030 0.000 0.310 31 V C -0.711 175.294 176.094 -0.149 0.000 1.158 31 V CA -1.124 61.033 62.300 -0.239 0.000 1.029 31 V CB 1.462 33.051 31.823 -0.389 0.000 1.057 31 V HN 0.406 nan 8.190 nan 0.000 0.436 32 D N 1.147 121.465 120.400 -0.137 0.000 2.351 32 D HA 0.398 5.020 4.640 -0.030 0.000 0.251 32 D C -0.291 175.901 176.300 -0.179 0.000 1.137 32 D CA -0.022 53.908 54.000 -0.116 0.000 0.879 32 D CB 0.787 41.527 40.800 -0.100 0.000 1.181 32 D HN 0.634 nan 8.370 nan 0.000 0.448 33 I N 3.483 123.925 120.570 -0.212 0.000 2.287 33 I HA 0.109 4.261 4.170 -0.030 0.000 0.290 33 I C 0.115 176.031 176.117 -0.335 0.000 1.069 33 I CA -0.583 60.492 61.300 -0.375 0.000 1.237 33 I CB 0.861 38.475 38.000 -0.643 0.000 1.418 33 I HN 0.348 nan 8.210 nan 0.000 0.481 34 D N 5.393 125.653 120.400 -0.234 0.000 2.352 34 D HA 0.004 4.626 4.640 -0.030 0.000 0.245 34 D C 1.461 177.676 176.300 -0.141 0.000 1.224 34 D CA -0.077 53.841 54.000 -0.137 0.000 0.879 34 D CB 1.216 41.974 40.800 -0.069 0.000 1.057 34 D HN 0.664 nan 8.370 nan 0.000 0.491 35 T N 1.198 115.667 114.554 -0.143 0.000 2.915 35 T HA -0.168 4.164 4.350 -0.030 0.000 0.269 35 T C 1.497 176.142 174.700 -0.093 0.000 1.071 35 T CA 1.170 63.214 62.100 -0.094 0.000 1.132 35 T CB -0.369 68.472 68.868 -0.043 0.000 0.878 35 T HN 0.491 nan 8.240 nan 0.000 0.479 36 H N 0.430 119.525 119.070 0.042 0.000 2.470 36 H HA 0.160 4.698 4.556 -0.030 0.000 0.289 36 H C 2.249 177.593 175.328 0.027 0.000 1.033 36 H CA 1.522 57.594 56.048 0.041 0.000 1.331 36 H CB 0.108 29.885 29.762 0.026 0.000 1.414 36 H HN 0.355 nan 8.280 nan 0.000 0.545 37 T N -0.118 114.494 114.554 0.097 0.000 3.051 37 T HA 0.222 4.554 4.350 -0.030 0.000 0.255 37 T C 1.044 175.767 174.700 0.038 0.000 1.085 37 T CA 0.394 62.526 62.100 0.054 0.000 1.109 37 T CB -0.060 68.822 68.868 0.022 0.000 0.921 37 T HN 0.348 nan 8.240 nan 0.000 0.488 38 A N 1.982 124.822 122.820 0.034 0.000 2.498 38 A HA 0.370 4.672 4.320 -0.030 0.000 0.239 38 A C 0.287 177.910 177.584 0.065 0.000 1.068 38 A CA 0.058 52.134 52.037 0.065 0.000 0.766 38 A CB 0.112 19.194 19.000 0.136 0.000 1.003 38 A HN 0.314 nan 8.150 nan 0.000 0.497 39 K N 1.804 122.237 120.400 0.055 0.000 2.244 39 K HA 0.342 4.644 4.320 -0.030 0.000 0.260 39 K C -1.053 175.558 176.600 0.018 0.000 0.951 39 K CA -0.647 55.663 56.287 0.038 0.000 0.826 39 K CB 0.842 33.358 32.500 0.027 0.000 1.108 39 K HN 0.678 nan 8.250 nan 0.000 0.433 40 Y N 3.122 123.347 120.300 -0.125 0.000 2.620 40 Y HA -0.002 4.530 4.550 -0.030 0.000 0.330 40 Y C -0.485 175.354 175.900 -0.102 0.000 1.186 40 Y CA 0.267 58.262 58.100 -0.175 0.000 1.467 40 Y CB 0.536 38.895 38.460 -0.169 0.000 1.262 40 Y HN 0.536 nan 8.280 nan 0.000 0.550 41 D N 8.952 128.953 120.400 -0.665 0.000 2.464 41 D HA 0.274 4.896 4.640 -0.030 0.000 0.243 41 D C -2.090 173.718 176.300 -0.819 0.000 1.104 41 D CA -2.417 51.240 54.000 -0.572 0.000 0.883 41 D CB 1.489 42.139 40.800 -0.249 0.000 1.050 41 D HN 0.384 nan 8.370 nan 0.000 0.524 42 P HA -0.091 nan 4.420 nan 0.000 0.230 42 P C 0.963 178.121 177.300 -0.237 0.000 1.158 42 P CA 0.491 63.243 63.100 -0.580 0.000 0.769 42 P CB 0.212 31.742 31.700 -0.284 0.000 0.807 43 S N -1.299 114.280 115.700 -0.201 0.000 2.562 43 S HA 0.050 4.502 4.470 -0.030 0.000 0.221 43 S C 0.962 175.524 174.600 -0.064 0.000 0.975 43 S CA -0.258 57.883 58.200 -0.099 0.000 0.918 43 S CB -1.051 62.104 63.200 -0.075 0.000 0.772 43 S HN 0.030 nan 8.310 nan 0.000 0.531 44 L N 1.782 122.956 121.223 -0.082 0.000 2.467 44 L HA 0.272 4.594 4.340 -0.030 0.000 0.270 44 L C 0.438 177.325 176.870 0.028 0.000 1.205 44 L CA 0.023 54.863 54.840 0.000 0.000 0.828 44 L CB 0.456 42.523 42.059 0.013 0.000 1.101 44 L HN 0.173 nan 8.230 nan 0.000 0.479 45 K N 2.682 123.124 120.400 0.070 0.000 2.185 45 K HA 0.471 4.773 4.320 -0.030 0.000 0.240 45 K C -2.361 174.301 176.600 0.103 0.000 0.983 45 K CA -1.748 54.573 56.287 0.057 0.000 0.873 45 K CB 0.973 33.489 32.500 0.026 0.000 1.118 45 K HN 0.336 nan 8.250 nan 0.000 0.441 46 P HA -0.025 nan 4.420 nan 0.000 0.267 46 P C -0.356 176.974 177.300 0.051 0.000 1.200 46 P CA 0.065 63.218 63.100 0.088 0.000 0.772 46 P CB 0.522 32.243 31.700 0.035 0.000 0.855 47 L N 1.465 122.720 121.223 0.053 0.000 2.461 47 L HA 0.078 4.400 4.340 -0.030 0.000 0.272 47 L C 1.096 177.900 176.870 -0.109 0.000 1.197 47 L CA 0.457 55.236 54.840 -0.101 0.000 0.836 47 L CB 0.447 42.402 42.059 -0.174 0.000 1.105 47 L HN 0.449 nan 8.230 nan 0.000 0.477 48 S N 2.857 118.466 115.700 -0.152 0.000 2.594 48 S HA 0.462 4.914 4.470 -0.030 0.000 0.322 48 S C -0.713 173.750 174.600 -0.228 0.000 1.085 48 S CA -0.689 57.419 58.200 -0.153 0.000 1.116 48 S CB 0.798 63.931 63.200 -0.112 0.000 0.979 48 S HN 0.283 nan 8.310 nan 0.000 0.465 49 V N 5.197 124.943 119.914 -0.280 0.000 2.328 49 V HA 0.456 4.558 4.120 -0.030 0.000 0.278 49 V C -0.091 175.757 176.094 -0.410 0.000 1.021 49 V CA -0.557 61.460 62.300 -0.471 0.000 0.838 49 V CB 1.261 32.732 31.823 -0.585 0.000 0.999 49 V HN 0.862 nan 8.190 nan 0.000 0.447 50 S N 4.951 120.469 115.700 -0.303 0.000 2.516 50 S HA 0.459 4.911 4.470 -0.030 0.000 0.268 50 S C -0.251 174.412 174.600 0.104 0.000 1.251 50 S CA -0.369 57.772 58.200 -0.098 0.000 1.153 50 S CB 0.196 63.369 63.200 -0.044 0.000 1.009 50 S HN 0.658 nan 8.310 nan 0.000 0.479 51 Y N 1.629 121.910 120.300 -0.031 0.000 2.481 51 Y HA 0.106 4.639 4.550 -0.028 0.000 0.247 51 Y C 1.869 177.765 175.900 -0.006 0.000 1.151 51 Y CA -1.376 56.709 58.100 -0.025 0.000 1.238 51 Y CB -0.218 38.222 38.460 -0.034 0.000 1.179 51 Y HN 0.571 nan 8.280 nan 0.000 0.524 52 D N -0.470 120.010 120.400 0.133 0.000 2.182 52 D HA -0.192 4.430 4.640 -0.030 0.000 0.201 52 D C 0.835 177.177 176.300 0.071 0.000 0.986 52 D CA 1.159 55.206 54.000 0.077 0.000 0.847 52 D CB 0.028 40.853 40.800 0.042 0.000 0.942 52 D HN 0.251 nan 8.370 nan 0.000 0.467 53 Q N 0.310 120.157 119.800 0.078 0.000 2.204 53 Q HA 0.362 4.684 4.340 -0.030 0.000 0.209 53 Q C 0.192 176.247 176.000 0.092 0.000 0.861 53 Q CA -0.229 55.615 55.803 0.070 0.000 0.971 53 Q CB 0.785 29.556 28.738 0.055 0.000 1.095 53 Q HN 0.338 nan 8.270 nan 0.000 0.486 54 A N 1.042 123.927 122.820 0.109 0.000 2.540 54 A HA 0.207 4.509 4.320 -0.030 0.000 0.239 54 A C 0.102 177.824 177.584 0.230 0.000 1.061 54 A CA 0.572 52.704 52.037 0.159 0.000 0.758 54 A CB 0.230 19.294 19.000 0.107 0.000 0.991 54 A HN 0.088 nan 8.150 nan 0.000 0.502 55 T N 2.635 117.372 114.554 0.305 0.000 2.977 55 T HA 0.418 4.750 4.350 -0.030 0.000 0.346 55 T C 0.295 175.073 174.700 0.130 0.000 1.140 55 T CA 0.028 62.241 62.100 0.188 0.000 1.040 55 T CB 0.264 69.202 68.868 0.117 0.000 1.046 55 T HN 0.960 nan 8.240 nan 0.000 0.494 56 S N 3.185 118.835 115.700 -0.082 0.000 2.585 56 S HA 0.482 4.934 4.470 -0.030 0.000 0.273 56 S C 0.847 175.300 174.600 -0.246 0.000 1.339 56 S CA -0.707 57.153 58.200 -0.566 0.000 1.028 56 S CB 0.828 63.727 63.200 -0.501 0.000 0.906 56 S HN 0.585 nan 8.310 nan 0.000 0.528 57 L N 0.455 121.532 121.223 -0.244 0.000 2.663 57 L HA 0.497 4.819 4.340 -0.030 0.000 0.218 57 L C 1.122 177.966 176.870 -0.044 0.000 1.043 57 L CA -0.034 54.746 54.840 -0.100 0.000 0.876 57 L CB 0.258 42.276 42.059 -0.069 0.000 1.263 57 L HN 0.738 nan 8.230 nan 0.000 0.486 58 R N -0.119 120.349 120.500 -0.054 0.000 2.692 58 R HA 0.525 4.847 4.340 -0.030 0.000 0.269 58 R C -2.106 174.142 176.300 -0.087 0.000 1.030 58 R CA -0.557 55.531 56.100 -0.020 0.000 0.882 58 R CB 2.716 32.990 30.300 -0.043 0.000 1.250 58 R HN -0.020 nan 8.270 nan 0.000 0.465 59 I N 3.527 124.020 120.570 -0.129 0.000 2.498 59 I HA 0.468 4.620 4.170 -0.030 0.000 0.290 59 I C -1.749 174.280 176.117 -0.146 0.000 1.032 59 I CA -1.107 60.042 61.300 -0.252 0.000 1.073 59 I CB 1.778 39.430 38.000 -0.579 0.000 1.251 59 I HN 0.558 nan 8.210 nan 0.000 0.426 60 L N 8.068 129.241 121.223 -0.084 0.000 2.409 60 L HA 0.516 4.838 4.340 -0.030 0.000 0.272 60 L C -1.049 175.836 176.870 0.025 0.000 0.980 60 L CA -0.286 54.532 54.840 -0.036 0.000 0.826 60 L CB 1.628 43.669 42.059 -0.030 0.000 1.268 60 L HN 0.580 nan 8.230 nan 0.000 0.407 61 N N 2.908 121.618 118.700 0.018 0.000 2.415 61 N HA 0.112 4.834 4.740 -0.030 0.000 0.246 61 N C -0.038 175.488 175.510 0.027 0.000 1.078 61 N CA -0.116 52.968 53.050 0.058 0.000 0.942 61 N CB 0.626 39.131 38.487 0.030 0.000 1.140 61 N HN 0.772 nan 8.380 nan 0.000 0.501 62 N N 3.035 121.758 118.700 0.039 0.000 2.268 62 N HA 0.147 4.869 4.740 -0.030 0.000 0.204 62 N C 1.063 176.515 175.510 -0.098 0.000 1.124 62 N CA 0.316 53.370 53.050 0.005 0.000 0.838 62 N CB 0.072 38.590 38.487 0.053 0.000 0.994 62 N HN 0.623 nan 8.380 nan 0.000 0.489 63 G N -0.425 108.319 108.800 -0.094 0.000 2.225 63 G HA2 -0.338 3.604 3.960 -0.030 0.000 0.254 63 G HA3 -0.338 3.604 3.960 -0.030 0.000 0.254 63 G C 0.624 175.369 174.900 -0.259 0.000 0.988 63 G CA 0.636 45.606 45.100 -0.216 0.000 0.625 63 G HN 0.620 nan 8.290 nan 0.000 0.527 64 H N -0.336 118.829 119.070 0.158 0.000 3.205 64 H HA 0.678 5.249 4.556 0.025 0.000 0.252 64 H C 1.130 176.570 175.328 0.187 0.000 1.015 64 H CA 0.889 57.103 56.048 0.277 0.000 1.192 64 H CB 0.987 30.880 29.762 0.219 0.000 1.474 64 H HN 0.972 nan 8.280 nan 0.000 0.484 65 A N 0.478 123.411 122.820 0.189 0.000 2.506 65 A HA 0.506 4.808 4.320 -0.030 0.000 0.305 65 A C -1.822 175.855 177.584 0.156 0.000 1.166 65 A CA -0.820 51.261 52.037 0.073 0.000 0.638 65 A CB 0.363 19.312 19.000 -0.085 0.000 1.336 65 A HN 0.177 nan 8.150 nan 0.000 0.493 66 F N 0.093 120.131 119.950 0.148 0.000 2.495 66 F HA 0.822 5.318 4.527 -0.052 0.000 0.327 66 F C -0.625 175.183 175.800 0.014 0.000 1.103 66 F CA -1.158 56.853 58.000 0.018 0.000 0.949 66 F CB 1.311 40.260 39.000 -0.085 0.000 1.142 66 F HN 0.272 nan 8.300 nan 0.000 0.457 67 N N 2.353 121.097 118.700 0.072 0.000 2.408 67 N HA 0.417 5.139 4.740 -0.030 0.000 0.280 67 N C -1.185 174.242 175.510 -0.140 0.000 1.002 67 N CA -0.646 52.382 53.050 -0.038 0.000 0.907 67 N CB 2.321 40.785 38.487 -0.038 0.000 1.161 67 N HN 0.542 nan 8.380 nan 0.000 0.488 68 V N 2.430 122.108 119.914 -0.394 0.000 2.385 68 V HA 0.195 4.297 4.120 -0.030 0.000 0.269 68 V C 0.408 176.270 176.094 -0.387 0.000 1.043 68 V CA -0.439 61.514 62.300 -0.578 0.000 0.906 68 V CB 0.334 31.474 31.823 -1.137 0.000 0.995 68 V HN 0.526 nan 8.190 nan 0.000 0.467 69 E N 4.044 124.067 120.200 -0.294 0.000 2.214 69 E HA 0.621 4.953 4.350 -0.030 0.000 0.274 69 E C -1.303 175.105 176.600 -0.319 0.000 0.977 69 E CA -0.405 55.908 56.400 -0.146 0.000 0.827 69 E CB 1.826 31.466 29.700 -0.099 0.000 1.130 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.495 120.441 119.950 -0.008 0.000 2.579 70 F HA 0.170 4.679 4.527 -0.030 0.000 0.324 70 F C 0.225 176.050 175.800 0.042 0.000 1.058 70 F CA -1.108 56.908 58.000 0.026 0.000 0.944 70 F CB 1.260 40.269 39.000 0.015 0.000 1.245 70 F HN 0.301 nan 8.300 nan 0.000 0.477 71 D N 1.557 122.081 120.400 0.206 0.000 2.346 71 D HA 0.063 4.685 4.640 -0.030 0.000 0.260 71 D C -0.056 176.364 176.300 0.199 0.000 1.252 71 D CA 0.003 54.101 54.000 0.163 0.000 0.895 71 D CB 0.331 41.202 40.800 0.118 0.000 1.097 71 D HN 0.513 nan 8.370 nan 0.000 0.489 72 D N 1.033 121.568 120.400 0.224 0.000 2.559 72 D HA -0.034 4.588 4.640 -0.030 0.000 0.234 72 D C 0.643 177.124 176.300 0.302 0.000 1.226 72 D CA -0.245 53.919 54.000 0.274 0.000 0.830 72 D CB -0.381 40.699 40.800 0.466 0.000 1.028 72 D HN 0.177 nan 8.370 nan 0.000 0.492 73 S N -1.306 114.515 115.700 0.202 0.000 2.575 73 S HA 0.135 4.587 4.470 -0.030 0.000 0.215 73 S C 0.587 175.264 174.600 0.129 0.000 0.966 73 S CA -0.227 58.079 58.200 0.177 0.000 0.911 73 S CB 0.073 63.349 63.200 0.126 0.000 0.780 73 S HN 0.258 nan 8.310 nan 0.000 0.514 74 Q N 0.030 119.890 119.800 0.100 0.000 2.511 74 Q HA 0.320 4.641 4.340 -0.030 0.000 0.289 74 Q C -1.893 174.120 176.000 0.022 0.000 1.021 74 Q CA -0.932 54.905 55.803 0.056 0.000 0.785 74 Q CB 1.087 29.854 28.738 0.050 0.000 1.472 74 Q HN 0.072 nan 8.270 nan 0.000 0.411 75 D N 1.805 122.201 120.400 -0.007 0.000 2.441 75 D HA 0.056 4.678 4.640 -0.030 0.000 0.243 75 D C 0.152 176.455 176.300 0.004 0.000 1.257 75 D CA 0.598 54.580 54.000 -0.029 0.000 1.027 75 D CB 0.515 41.291 40.800 -0.040 0.000 1.084 75 D HN 0.312 nan 8.370 nan 0.000 0.514 76 K N 0.354 120.767 120.400 0.022 0.000 2.329 76 K HA 0.249 4.551 4.320 -0.030 0.000 0.198 76 K C 0.437 177.074 176.600 0.062 0.000 1.085 76 K CA 0.157 56.473 56.287 0.048 0.000 0.961 76 K CB 0.926 33.469 32.500 0.072 0.000 0.971 76 K HN 0.182 nan 8.250 nan 0.000 0.502 77 A N 1.805 124.656 122.820 0.052 0.000 2.457 77 A HA 0.492 4.794 4.320 -0.030 0.000 0.283 77 A C -0.753 176.926 177.584 0.157 0.000 1.166 77 A CA -0.673 51.430 52.037 0.110 0.000 0.740 77 A CB 0.833 19.758 19.000 -0.125 0.000 1.181 77 A HN -0.002 nan 8.150 nan 0.000 0.446 78 V N 0.342 120.371 119.914 0.191 0.000 2.962 78 V HA 0.906 5.008 4.120 -0.030 0.000 0.313 78 V C -1.105 174.999 176.094 0.016 0.000 1.099 78 V CA -1.018 61.343 62.300 0.101 0.000 0.971 78 V CB 1.721 33.543 31.823 -0.001 0.000 1.028 78 V HN 0.952 nan 8.190 nan 0.000 0.430 79 L N 2.970 124.136 121.223 -0.096 0.000 2.341 79 L HA 0.803 5.125 4.340 -0.030 0.000 0.278 79 L C -0.234 176.525 176.870 -0.184 0.000 1.005 79 L CA 0.122 54.785 54.840 -0.294 0.000 0.818 79 L CB 1.309 42.933 42.059 -0.724 0.000 1.259 79 L HN 0.949 nan 8.230 nan 0.000 0.418 80 K N 2.725 123.016 120.400 -0.182 0.000 2.430 80 K HA 0.849 5.151 4.320 -0.030 0.000 0.268 80 K C -0.305 176.209 176.600 -0.143 0.000 1.043 80 K CA -0.618 55.602 56.287 -0.112 0.000 0.899 80 K CB 1.766 34.224 32.500 -0.071 0.000 1.472 80 K HN 0.874 nan 8.250 nan 0.000 0.451 81 G N 0.012 108.756 108.800 -0.093 0.000 2.645 81 G HA2 0.020 3.962 3.960 -0.030 0.000 0.239 81 G HA3 0.020 3.962 3.960 -0.030 0.000 0.239 81 G C 0.497 175.334 174.900 -0.106 0.000 1.331 81 G CA 0.122 45.175 45.100 -0.079 0.000 0.890 81 G HN 1.277 nan 8.290 nan 0.000 0.572 82 G N -0.761 108.010 108.800 -0.048 0.000 2.622 82 G HA2 -0.089 3.853 3.960 -0.030 0.000 0.307 82 G HA3 -0.089 3.853 3.960 -0.030 0.000 0.307 82 G C -0.291 174.618 174.900 0.015 0.000 1.226 82 G CA 1.808 46.910 45.100 0.004 0.000 0.997 82 G HN 1.571 nan 8.290 nan 0.000 0.551 83 P HA 0.230 nan 4.420 nan 0.000 0.249 83 P C 0.752 178.025 177.300 -0.045 0.000 1.229 83 P CA 0.416 63.513 63.100 -0.005 0.000 0.788 83 P CB 0.028 31.732 31.700 0.006 0.000 1.072 84 L N 0.608 121.774 121.223 -0.095 0.000 2.350 84 L HA 0.322 4.644 4.340 -0.030 0.000 0.275 84 L C 0.285 177.170 176.870 0.025 0.000 1.099 84 L CA -0.405 54.393 54.840 -0.069 0.000 0.808 84 L CB 0.380 42.326 42.059 -0.190 0.000 1.149 84 L HN -0.254 nan 8.230 nan 0.000 0.442 85 D N 2.299 122.756 120.400 0.094 0.000 2.280 85 D HA 0.551 5.173 4.640 -0.030 0.000 0.236 85 D C 0.515 176.873 176.300 0.096 0.000 1.082 85 D CA 0.488 54.529 54.000 0.068 0.000 0.834 85 D CB 1.831 42.658 40.800 0.045 0.000 1.100 85 D HN 0.769 nan 8.370 nan 0.000 0.486 86 G N 2.217 111.037 108.800 0.034 0.000 2.615 86 G HA2 -0.158 3.784 3.960 -0.030 0.000 0.218 86 G HA3 -0.158 3.784 3.960 -0.030 0.000 0.218 86 G C -0.573 174.339 174.900 0.021 0.000 1.339 86 G CA -0.648 44.438 45.100 -0.024 0.000 0.884 86 G HN 0.505 nan 8.290 nan 0.000 0.559 87 T N 0.642 115.137 114.554 -0.098 0.000 2.824 87 T HA 0.636 4.968 4.350 -0.030 0.000 0.282 87 T C -1.326 173.264 174.700 -0.183 0.000 0.993 87 T CA -0.091 61.968 62.100 -0.070 0.000 0.967 87 T CB 1.367 70.163 68.868 -0.120 0.000 0.960 87 T HN 0.537 nan 8.240 nan 0.000 0.441 88 Y N 1.665 121.853 120.300 -0.186 0.000 2.350 88 Y HA 0.492 5.023 4.550 -0.031 0.000 0.338 88 Y C 0.695 176.477 175.900 -0.197 0.000 0.961 88 Y CA -1.081 56.902 58.100 -0.195 0.000 1.100 88 Y CB 1.334 39.711 38.460 -0.138 0.000 1.179 88 Y HN 0.322 nan 8.280 nan 0.000 0.454 89 R N 2.628 122.944 120.500 -0.307 0.000 2.312 89 R HA 0.369 4.691 4.340 -0.030 0.000 0.311 89 R C -0.936 175.267 176.300 -0.162 0.000 1.004 89 R CA -1.172 54.728 56.100 -0.333 0.000 0.902 89 R CB 1.310 31.154 30.300 -0.760 0.000 1.073 89 R HN 0.561 nan 8.270 nan 0.000 0.457 90 L N 4.453 125.657 121.223 -0.031 0.000 2.462 90 L HA 0.050 4.371 4.340 -0.030 0.000 0.272 90 L C 0.650 177.468 176.870 -0.085 0.000 1.166 90 L CA 0.881 55.570 54.840 -0.252 0.000 0.880 90 L CB 0.435 42.196 42.059 -0.496 0.000 1.142 90 L HN 0.782 nan 8.230 nan 0.000 0.473 91 I N 2.502 123.083 120.570 0.019 0.000 3.445 91 I HA 0.163 4.315 4.170 -0.030 0.000 0.288 91 I C -0.295 175.926 176.117 0.173 0.000 1.198 91 I CA 0.052 61.461 61.300 0.181 0.000 1.417 91 I CB 0.295 38.450 38.000 0.259 0.000 1.205 91 I HN 0.888 nan 8.210 nan 0.000 0.448 92 Q N 0.374 120.239 119.800 0.108 0.000 2.633 92 Q HA 0.386 4.708 4.340 -0.030 0.000 0.289 92 Q C -1.203 174.890 176.000 0.155 0.000 0.940 92 Q CA -0.802 55.100 55.803 0.165 0.000 0.785 92 Q CB 1.267 30.038 28.738 0.054 0.000 1.467 92 Q HN 0.172 nan 8.270 nan 0.000 0.401 93 F N -1.175 118.861 119.950 0.144 0.000 2.593 93 F HA 0.941 5.454 4.527 -0.023 0.000 0.320 93 F C -0.595 175.176 175.800 -0.048 0.000 1.060 93 F CA -0.628 57.351 58.000 -0.035 0.000 0.940 93 F CB 1.926 40.861 39.000 -0.108 0.000 1.268 93 F HN 0.871 nan 8.300 nan 0.000 0.475 94 H N -0.795 118.302 119.070 0.046 0.000 2.948 94 H HA 0.603 5.145 4.556 -0.024 0.000 0.315 94 H C -2.311 172.799 175.328 -0.363 0.000 1.360 94 H CA -1.172 54.756 56.048 -0.200 0.000 1.125 94 H CB 1.590 31.247 29.762 -0.175 0.000 1.844 94 H HN 0.660 nan 8.280 nan 0.000 0.529 95 F N -0.131 119.715 119.950 -0.174 0.000 2.611 95 F HA 0.486 4.991 4.527 -0.037 0.000 0.324 95 F C 0.210 175.983 175.800 -0.045 0.000 1.061 95 F CA -0.690 57.304 58.000 -0.010 0.000 0.954 95 F CB 1.823 40.913 39.000 0.150 0.000 1.301 95 F HN 0.411 nan 8.300 nan 0.000 0.482 96 H N -0.005 119.366 119.070 0.503 0.000 2.538 96 H HA 0.411 4.952 4.556 -0.025 0.000 0.353 96 H C -1.440 174.216 175.328 0.546 0.000 1.109 96 H CA -0.899 55.350 56.048 0.335 0.000 1.192 96 H CB 2.186 32.100 29.762 0.254 0.000 1.555 96 H HN 0.824 nan 8.280 nan 0.000 0.518 97 W N 1.113 122.645 121.300 0.386 0.000 3.025 97 W HA 0.652 5.284 4.660 -0.048 0.000 0.343 97 W C -0.885 175.838 176.519 0.341 0.000 1.246 97 W CA -1.354 56.188 57.345 0.328 0.000 1.178 97 W CB 0.493 30.176 29.460 0.371 0.000 1.463 97 W HN 0.706 nan 8.180 nan 0.000 0.578 98 G N -0.149 108.939 108.800 0.479 0.000 2.521 98 G HA2 0.419 4.361 3.960 -0.030 0.000 0.323 98 G HA3 0.419 4.361 3.960 -0.030 0.000 0.323 98 G C 0.326 175.456 174.900 0.384 0.000 1.211 98 G CA -0.400 44.931 45.100 0.384 0.000 0.979 98 G HN 0.955 nan 8.290 nan 0.000 0.490 99 S N -1.341 114.541 115.700 0.303 0.000 2.496 99 S HA 0.248 4.700 4.470 -0.030 0.000 0.224 99 S C 0.656 175.364 174.600 0.179 0.000 0.996 99 S CA 0.160 58.501 58.200 0.234 0.000 0.927 99 S CB -0.308 63.009 63.200 0.195 0.000 0.774 99 S HN 0.316 nan 8.310 nan 0.000 0.524 100 L N 0.600 121.922 121.223 0.165 0.000 2.393 100 L HA 0.492 4.814 4.340 -0.030 0.000 0.260 100 L C -0.147 176.776 176.870 0.090 0.000 1.002 100 L CA -0.887 54.018 54.840 0.108 0.000 0.818 100 L CB 1.658 43.772 42.059 0.091 0.000 1.369 100 L HN -0.197 nan 8.230 nan 0.000 0.412 101 D N 1.275 121.708 120.400 0.055 0.000 2.264 101 D HA -0.072 4.550 4.640 -0.030 0.000 0.208 101 D C 1.734 178.041 176.300 0.011 0.000 0.966 101 D CA 1.213 55.236 54.000 0.038 0.000 0.864 101 D CB 0.133 40.944 40.800 0.018 0.000 0.933 101 D HN 0.808 nan 8.370 nan 0.000 0.499 102 G N -0.040 108.759 108.800 -0.001 0.000 3.026 102 G HA2 -0.024 3.918 3.960 -0.030 0.000 0.208 102 G HA3 -0.024 3.918 3.960 -0.030 0.000 0.208 102 G C 0.443 175.294 174.900 -0.081 0.000 1.169 102 G CA 0.011 45.085 45.100 -0.042 0.000 0.788 102 G HN 0.348 nan 8.290 nan 0.000 0.533 103 Q N -3.360 116.395 119.800 -0.076 0.000 2.534 103 Q HA 0.598 4.920 4.340 -0.030 0.000 0.290 103 Q C 0.091 175.942 176.000 -0.248 0.000 0.991 103 Q CA -0.501 55.158 55.803 -0.239 0.000 0.783 103 Q CB 1.467 30.111 28.738 -0.156 0.000 1.470 103 Q HN 0.384 nan 8.270 nan 0.000 0.406 104 G N 0.517 108.907 108.800 -0.684 0.000 3.211 104 G HA2 -0.166 3.776 3.960 -0.030 0.000 0.202 104 G HA3 -0.166 3.776 3.960 -0.030 0.000 0.202 104 G C 0.078 174.814 174.900 -0.272 0.000 1.035 104 G CA 0.091 44.946 45.100 -0.409 0.000 0.846 104 G HN 1.126 nan 8.290 nan 0.000 0.464 105 S N 0.462 116.055 115.700 -0.178 0.000 2.593 105 S HA 0.601 5.053 4.470 -0.030 0.000 0.269 105 S C 0.836 175.435 174.600 -0.001 0.000 1.334 105 S CA 0.628 58.887 58.200 0.098 0.000 1.015 105 S CB 2.091 65.510 63.200 0.365 0.000 0.912 105 S HN 0.374 nan 8.310 nan 0.000 0.541 106 E N 0.721 121.020 120.200 0.165 0.000 2.057 106 E HA 0.039 4.370 4.350 -0.030 0.000 0.191 106 E C -0.109 176.479 176.600 -0.021 0.000 0.959 106 E CA 0.367 56.817 56.400 0.083 0.000 0.828 106 E CB -0.283 29.413 29.700 -0.008 0.000 0.800 106 E HN 0.783 nan 8.360 nan 0.000 0.460 107 H N 0.888 120.060 119.070 0.169 0.000 2.852 107 H HA 0.070 4.608 4.556 -0.031 0.000 0.362 107 H C 0.160 175.638 175.328 0.250 0.000 1.122 107 H CA 0.656 56.820 56.048 0.193 0.000 1.419 107 H CB 0.658 30.574 29.762 0.257 0.000 1.401 107 H HN 0.075 nan 8.280 nan 0.000 0.609 108 T N -1.137 113.529 114.554 0.187 0.000 2.916 108 T HA 0.631 4.963 4.350 -0.030 0.000 0.292 108 T C -0.813 173.862 174.700 -0.042 0.000 1.055 108 T CA -1.041 61.072 62.100 0.023 0.000 1.009 108 T CB 1.308 70.144 68.868 -0.054 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.329 122.163 119.914 -0.134 0.000 2.376 109 V HA 0.353 4.455 4.120 -0.030 0.000 0.287 109 V C -0.590 175.421 176.094 -0.138 0.000 1.015 109 V CA -0.687 61.512 62.300 -0.169 0.000 0.834 109 V CB 0.768 32.527 31.823 -0.107 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.774 125.095 120.400 -0.131 0.000 2.708 110 D HA -0.181 4.441 4.640 -0.030 0.000 0.236 110 D C 1.064 177.316 176.300 -0.081 0.000 1.146 110 D CA 0.974 54.927 54.000 -0.079 0.000 0.662 110 D CB -0.458 40.320 40.800 -0.036 0.000 1.059 110 D HN 0.813 nan 8.370 nan 0.000 0.428 111 K N -2.736 117.608 120.400 -0.093 0.000 3.547 111 K HA -0.259 4.043 4.320 -0.030 0.000 0.309 111 K C 0.574 177.101 176.600 -0.122 0.000 1.324 111 K CA 1.334 57.568 56.287 -0.089 0.000 0.988 111 K CB -1.400 31.061 32.500 -0.065 0.000 1.261 111 K HN 0.595 nan 8.250 nan 0.000 0.444 112 K N 2.497 122.797 120.400 -0.166 0.000 2.379 112 K HA 0.107 4.409 4.320 -0.030 0.000 0.284 112 K C -0.430 175.991 176.600 -0.298 0.000 1.044 112 K CA 0.191 56.324 56.287 -0.258 0.000 0.974 112 K CB 0.469 32.758 32.500 -0.352 0.000 0.962 112 K HN -0.008 nan 8.250 nan 0.000 0.474 113 K N 3.640 123.863 120.400 -0.295 0.000 2.183 113 K HA 0.172 4.474 4.320 -0.030 0.000 0.274 113 K C -0.830 175.578 176.600 -0.320 0.000 1.009 113 K CA -0.559 55.568 56.287 -0.267 0.000 0.888 113 K CB 0.853 33.182 32.500 -0.284 0.000 1.078 113 K HN 0.393 nan 8.250 nan 0.000 0.459 114 Y N 0.072 120.263 120.300 -0.182 0.000 2.334 114 Y HA 0.151 4.683 4.550 -0.031 0.000 0.325 114 Y C 1.476 177.357 175.900 -0.031 0.000 1.308 114 Y CA -0.125 57.924 58.100 -0.085 0.000 1.389 114 Y CB 0.968 39.421 38.460 -0.012 0.000 1.328 114 Y HN 0.730 nan 8.280 nan 0.000 0.532 115 A N 0.811 123.755 122.820 0.207 0.000 2.015 115 A HA 0.362 4.664 4.320 -0.030 0.000 0.219 115 A C 0.775 178.497 177.584 0.230 0.000 1.163 115 A CA 1.572 53.699 52.037 0.150 0.000 0.646 115 A CB -0.535 18.537 19.000 0.119 0.000 0.806 115 A HN 0.751 nan 8.150 nan 0.000 0.448 116 A N -1.747 121.260 122.820 0.312 0.000 2.564 116 A HA 0.661 4.963 4.320 -0.030 0.000 0.291 116 A C -1.059 176.784 177.584 0.432 0.000 1.102 116 A CA -0.189 52.099 52.037 0.418 0.000 0.660 116 A CB 0.694 19.985 19.000 0.486 0.000 1.283 116 A HN 0.228 nan 8.150 nan 0.000 0.430 117 E N -0.034 120.436 120.200 0.451 0.000 2.304 117 E HA 0.502 4.834 4.350 -0.030 0.000 0.277 117 E C -2.043 174.660 176.600 0.172 0.000 0.898 117 E CA -0.647 55.929 56.400 0.293 0.000 0.764 117 E CB 1.762 31.613 29.700 0.252 0.000 1.216 117 E HN 0.794 nan 8.360 nan 0.000 0.419 118 L N 4.623 125.868 121.223 0.036 0.000 2.289 118 L HA 0.420 4.742 4.340 -0.030 0.000 0.285 118 L C -1.441 175.340 176.870 -0.148 0.000 1.049 118 L CA -0.049 54.608 54.840 -0.304 0.000 0.804 118 L CB 0.912 42.784 42.059 -0.312 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.621 124.521 119.070 -0.284 0.000 2.638 119 H HA 0.452 4.989 4.556 -0.031 0.000 0.317 119 H C -1.020 174.176 175.328 -0.222 0.000 1.006 119 H CA -0.855 55.086 56.048 -0.178 0.000 1.222 119 H CB 1.293 30.952 29.762 -0.172 0.000 1.419 119 H HN 0.496 nan 8.280 nan 0.000 0.489 120 L N 4.654 125.902 121.223 0.042 0.000 2.255 120 L HA 0.263 4.585 4.340 -0.030 0.000 0.289 120 L C -0.424 176.394 176.870 -0.086 0.000 1.046 120 L CA -0.641 54.196 54.840 -0.004 0.000 0.816 120 L CB 1.082 43.187 42.059 0.076 0.000 1.197 120 L HN 0.360 nan 8.230 nan 0.000 0.427 121 V N 2.957 122.781 119.914 -0.151 0.000 2.394 121 V HA 0.395 4.497 4.120 -0.030 0.000 0.282 121 V C -0.536 175.462 176.094 -0.160 0.000 1.031 121 V CA -0.631 61.648 62.300 -0.035 0.000 0.881 121 V CB 1.015 32.925 31.823 0.145 0.000 0.982 121 V HN 0.647 nan 8.190 nan 0.000 0.451 122 H N 3.392 122.551 119.070 0.147 0.000 2.768 122 H HA 0.630 5.170 4.556 -0.027 0.000 0.371 122 H C -0.793 174.754 175.328 0.366 0.000 1.151 122 H CA -0.675 55.477 56.048 0.173 0.000 1.165 122 H CB 1.590 31.402 29.762 0.082 0.000 1.722 122 H HN 0.780 nan 8.280 nan 0.000 0.543 123 W N 1.243 122.775 121.300 0.386 0.000 2.689 123 W HA 0.451 5.092 4.660 -0.031 0.000 0.340 123 W C -0.740 175.811 176.519 0.053 0.000 1.060 123 W CA -0.898 56.617 57.345 0.283 0.000 1.218 123 W CB 1.000 30.628 29.460 0.280 0.000 1.410 123 W HN 0.448 nan 8.180 nan 0.000 0.528 124 N N 2.869 121.581 118.700 0.021 0.000 2.431 124 N HA 0.029 4.751 4.740 -0.030 0.000 0.265 124 N C 0.525 175.925 175.510 -0.183 0.000 1.184 124 N CA 0.436 53.111 53.050 -0.625 0.000 0.943 124 N CB 0.964 39.098 38.487 -0.588 0.000 1.080 124 N HN 0.530 nan 8.380 nan 0.000 0.477 128 Y N 1.622 121.969 120.300 0.078 0.000 2.457 128 Y HA 0.364 4.896 4.550 -0.030 0.000 0.263 128 Y C 1.788 177.731 175.900 0.073 0.000 1.164 128 Y CA 0.541 58.676 58.100 0.059 0.000 1.274 128 Y CB 1.097 39.571 38.460 0.023 0.000 1.097 128 Y HN 0.460 nan 8.280 nan 0.000 0.523 129 G N 0.440 109.417 108.800 0.296 0.000 2.458 129 G HA2 -0.328 3.614 3.960 -0.030 0.000 0.237 129 G HA3 -0.328 3.614 3.960 -0.030 0.000 0.237 129 G C 0.036 174.940 174.900 0.006 0.000 1.113 129 G CA 0.736 45.960 45.100 0.207 0.000 0.655 129 G HN 0.484 nan 8.290 nan 0.000 0.513 130 D N -2.164 118.030 120.400 -0.343 0.000 2.851 130 D HA 0.495 5.117 4.640 -0.030 0.000 0.339 130 D C 0.558 176.238 176.300 -1.033 0.000 1.347 130 D CA -0.156 53.213 54.000 -1.051 0.000 0.888 130 D CB -0.300 40.216 40.800 -0.474 0.000 1.431 130 D HN 0.300 nan 8.370 nan 0.000 0.509 131 F N 0.695 119.926 119.950 -1.199 0.000 2.163 131 F HA 0.196 4.707 4.527 -0.026 0.000 0.297 131 F C 2.195 177.798 175.800 -0.328 0.000 1.094 131 F CA 2.263 59.810 58.000 -0.754 0.000 1.290 131 F CB -0.362 38.284 39.000 -0.590 0.000 1.017 131 F HN 0.482 nan 8.300 nan 0.000 0.483 132 G N -0.065 108.629 108.800 -0.177 0.000 2.422 132 G HA2 -0.329 3.613 3.960 -0.030 0.000 0.218 132 G HA3 -0.329 3.613 3.960 -0.030 0.000 0.218 132 G C 1.604 176.369 174.900 -0.224 0.000 1.146 132 G CA 1.102 46.103 45.100 -0.164 0.000 0.769 132 G HN 0.313 nan 8.290 nan 0.000 0.547 133 K N 0.982 121.256 120.400 -0.210 0.000 2.116 133 K HA 0.281 4.583 4.320 -0.030 0.000 0.203 133 K C 2.652 179.095 176.600 -0.263 0.000 1.052 133 K CA 1.306 57.484 56.287 -0.182 0.000 0.952 133 K CB -0.548 31.897 32.500 -0.092 0.000 0.729 133 K HN 0.131 nan 8.250 nan 0.000 0.446 134 A N 0.554 123.228 122.820 -0.243 0.000 1.933 134 A HA -0.119 4.183 4.320 -0.030 0.000 0.218 134 A C 2.139 179.527 177.584 -0.326 0.000 1.175 134 A CA 1.909 53.826 52.037 -0.201 0.000 0.628 134 A CB -1.049 17.977 19.000 0.045 0.000 0.814 134 A HN 0.284 nan 8.150 nan 0.000 0.444 135 V N -3.041 116.606 119.914 -0.445 0.000 3.078 135 V HA -0.118 3.984 4.120 -0.030 0.000 0.265 135 V C 1.482 177.422 176.094 -0.257 0.000 1.122 135 V CA 1.703 63.773 62.300 -0.383 0.000 1.141 135 V CB -0.733 30.807 31.823 -0.472 0.000 0.735 135 V HN 0.492 nan 8.190 nan 0.000 0.498 136 Q N 0.376 120.016 119.800 -0.267 0.000 2.365 136 Q HA 0.243 4.565 4.340 -0.030 0.000 0.203 136 Q C 0.019 175.873 176.000 -0.244 0.000 0.929 136 Q CA 0.342 56.016 55.803 -0.215 0.000 0.948 136 Q CB 0.333 28.956 28.738 -0.191 0.000 1.043 136 Q HN 0.732 nan 8.270 nan 0.000 0.505 137 Q N -0.034 119.580 119.800 -0.310 0.000 2.377 137 Q HA 0.298 4.620 4.340 -0.030 0.000 0.271 137 Q C -1.889 174.022 176.000 -0.147 0.000 1.077 137 Q CA -2.130 53.477 55.803 -0.326 0.000 0.820 137 Q CB 1.413 29.696 28.738 -0.759 0.000 1.347 137 Q HN -0.124 nan 8.270 nan 0.000 0.444 138 P HA -0.102 nan 4.420 nan 0.000 0.223 138 P C 0.053 177.378 177.300 0.041 0.000 1.151 138 P CA 1.146 64.244 63.100 -0.004 0.000 0.787 138 P CB 0.380 32.090 31.700 0.016 0.000 0.788 139 D N -1.258 119.200 120.400 0.098 0.000 2.772 139 D HA 0.157 4.779 4.640 -0.030 0.000 0.272 139 D C 1.479 177.969 176.300 0.316 0.000 1.314 139 D CA -0.586 53.532 54.000 0.198 0.000 0.835 139 D CB -0.829 40.104 40.800 0.221 0.000 1.080 139 D HN -0.008 nan 8.370 nan 0.000 0.482 140 G N 0.136 109.046 108.800 0.184 0.000 2.408 140 G HA2 0.131 4.073 3.960 -0.030 0.000 0.215 140 G HA3 0.131 4.073 3.960 -0.030 0.000 0.215 140 G C 0.618 175.705 174.900 0.312 0.000 1.156 140 G CA 0.231 45.456 45.100 0.208 0.000 0.793 140 G HN 0.294 nan 8.290 nan 0.000 0.535 141 L N -0.106 121.267 121.223 0.251 0.000 2.341 141 L HA 0.742 5.064 4.340 -0.030 0.000 0.267 141 L C -0.635 176.284 176.870 0.081 0.000 1.009 141 L CA -1.137 53.855 54.840 0.254 0.000 0.819 141 L CB 2.433 44.535 42.059 0.072 0.000 1.323 141 L HN 0.051 nan 8.230 nan 0.000 0.425 142 A N 2.019 124.815 122.820 -0.039 0.000 2.335 142 A HA 0.740 5.042 4.320 -0.030 0.000 0.304 142 A C -1.066 176.373 177.584 -0.242 0.000 1.118 142 A CA -0.446 51.348 52.037 -0.405 0.000 0.757 142 A CB 1.523 19.993 19.000 -0.885 0.000 1.188 142 A HN 0.344 nan 8.150 nan 0.000 0.460 143 V N 3.432 123.047 119.914 -0.498 0.000 2.409 143 V HA 0.358 4.460 4.120 -0.030 0.000 0.291 143 V C -0.505 175.398 176.094 -0.318 0.000 1.020 143 V CA -0.529 61.478 62.300 -0.488 0.000 0.848 143 V CB 1.333 32.491 31.823 -1.108 0.000 0.990 143 V HN 0.808 nan 8.190 nan 0.000 0.430 144 L N 5.274 126.466 121.223 -0.052 0.000 2.260 144 L HA 0.764 5.086 4.340 -0.030 0.000 0.289 144 L C 0.606 177.540 176.870 0.106 0.000 1.057 144 L CA 0.444 55.285 54.840 0.003 0.000 0.811 144 L CB 0.680 42.764 42.059 0.042 0.000 1.184 144 L HN 0.712 nan 8.230 nan 0.000 0.429 145 G N 6.387 115.280 108.800 0.156 0.000 2.379 145 G HA2 0.649 4.591 3.960 -0.030 0.000 0.327 145 G HA3 0.649 4.591 3.960 -0.030 0.000 0.327 145 G C -0.949 173.908 174.900 -0.072 0.000 1.145 145 G CA -0.446 44.779 45.100 0.208 0.000 0.905 145 G HN 0.591 nan 8.290 nan 0.000 0.466 146 I N 1.601 122.104 120.570 -0.113 0.000 2.499 146 I HA 0.295 4.447 4.170 -0.030 0.000 0.288 146 I C -0.848 175.163 176.117 -0.177 0.000 1.048 146 I CA -0.654 60.548 61.300 -0.164 0.000 1.062 146 I CB 2.095 40.071 38.000 -0.040 0.000 1.238 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.826 125.741 119.950 -0.060 0.000 2.418 147 F HA 0.379 4.888 4.527 -0.031 0.000 0.341 147 F C -0.012 175.723 175.800 -0.108 0.000 1.120 147 F CA -0.339 57.535 58.000 -0.210 0.000 1.232 147 F CB 0.583 39.068 39.000 -0.860 0.000 1.175 147 F HN 0.150 nan 8.300 nan 0.000 0.569 148 L N 3.157 124.520 121.223 0.234 0.000 2.333 148 L HA 0.441 4.763 4.340 -0.030 0.000 0.280 148 L C -0.291 176.734 176.870 0.258 0.000 1.004 148 L CA -0.748 54.219 54.840 0.213 0.000 0.820 148 L CB 1.657 43.853 42.059 0.229 0.000 1.247 148 L HN 0.590 nan 8.230 nan 0.000 0.416 149 K N 1.833 122.364 120.400 0.219 0.000 2.281 149 K HA 0.811 5.113 4.320 -0.030 0.000 0.242 149 K C -1.165 175.494 176.600 0.099 0.000 0.971 149 K CA -0.917 55.498 56.287 0.214 0.000 0.834 149 K CB 2.010 34.661 32.500 0.252 0.000 1.181 149 K HN 0.165 nan 8.250 nan 0.000 0.435 150 V N 1.748 121.699 119.914 0.061 0.000 2.406 150 V HA 0.484 4.586 4.120 -0.030 0.000 0.272 150 V C 0.490 176.594 176.094 0.016 0.000 1.043 150 V CA 0.618 62.927 62.300 0.015 0.000 0.915 150 V CB 0.351 32.172 31.823 -0.002 0.000 0.988 150 V HN 1.107 nan 8.190 nan 0.000 0.466 151 G N 3.693 112.496 108.800 0.006 0.000 3.074 151 G HA2 0.260 4.202 3.960 -0.030 0.000 0.127 151 G HA3 0.260 4.202 3.960 -0.030 0.000 0.127 151 G C -0.056 174.844 174.900 -0.001 0.000 1.216 151 G CA 0.307 45.411 45.100 0.007 0.000 1.390 151 G HN 0.815 nan 8.290 nan 0.000 0.676 152 S N 0.656 116.359 115.700 0.005 0.000 2.580 152 S HA 0.653 5.105 4.470 -0.030 0.000 0.274 152 S C 0.596 175.195 174.600 -0.001 0.000 1.329 152 S CA 0.490 58.691 58.200 0.002 0.000 1.036 152 S CB 1.278 64.483 63.200 0.008 0.000 0.919 152 S HN 1.778 nan 8.310 nan 0.000 0.515 153 A N 1.570 124.386 122.820 -0.005 0.000 2.483 153 A HA 0.393 4.695 4.320 -0.030 0.000 0.238 153 A C 0.348 177.939 177.584 0.011 0.000 1.070 153 A CA -0.291 51.742 52.037 -0.008 0.000 0.770 153 A CB -0.131 18.865 19.000 -0.007 0.000 1.008 153 A HN 0.809 nan 8.150 nan 0.000 0.497 154 K N 2.603 123.014 120.400 0.018 0.000 2.268 154 K HA 0.432 4.734 4.320 -0.030 0.000 0.276 154 K C -2.235 174.403 176.600 0.065 0.000 1.080 154 K CA -2.163 54.153 56.287 0.048 0.000 0.910 154 K CB 1.003 33.545 32.500 0.071 0.000 1.163 154 K HN 0.287 nan 8.250 nan 0.000 0.465 155 P HA -0.087 nan 4.420 nan 0.000 0.216 155 P C 0.863 178.227 177.300 0.106 0.000 1.150 155 P CA 1.024 64.163 63.100 0.065 0.000 0.837 155 P CB 0.282 32.009 31.700 0.045 0.000 0.786 156 G N -0.683 108.188 108.800 0.118 0.000 2.559 156 G HA2 -0.171 3.771 3.960 -0.030 0.000 0.216 156 G HA3 -0.171 3.771 3.960 -0.030 0.000 0.216 156 G C 1.266 176.372 174.900 0.344 0.000 1.126 156 G CA 0.129 45.330 45.100 0.168 0.000 0.778 156 G HN 0.232 nan 8.290 nan 0.000 0.543 157 L N -0.246 121.148 121.223 0.285 0.000 2.446 157 L HA 0.279 4.601 4.340 -0.030 0.000 0.219 157 L C 2.491 179.516 176.870 0.259 0.000 1.116 157 L CA 1.044 56.077 54.840 0.323 0.000 0.844 157 L CB 0.045 42.229 42.059 0.208 0.000 0.970 157 L HN 0.194 nan 8.230 nan 0.000 0.457 158 Q N 0.155 120.075 119.800 0.199 0.000 2.124 158 Q HA -0.205 4.117 4.340 -0.030 0.000 0.202 158 Q C 2.074 178.175 176.000 0.168 0.000 0.977 158 Q CA 1.769 57.653 55.803 0.135 0.000 0.850 158 Q CB -0.068 28.726 28.738 0.092 0.000 0.901 158 Q HN 0.437 nan 8.270 nan 0.000 0.429 159 K N -0.874 119.689 120.400 0.271 0.000 2.147 159 K HA -0.105 4.197 4.320 -0.030 0.000 0.205 159 K C 1.943 178.745 176.600 0.337 0.000 1.049 159 K CA 1.355 57.827 56.287 0.309 0.000 0.936 159 K CB -0.072 32.667 32.500 0.399 0.000 0.722 159 K HN 0.101 nan 8.250 nan 0.000 0.446 160 V N 0.935 121.008 119.914 0.265 0.000 2.270 160 V HA -0.223 3.879 4.120 -0.030 0.000 0.245 160 V C 2.308 178.317 176.094 -0.142 0.000 1.043 160 V CA 1.471 63.750 62.300 -0.035 0.000 1.014 160 V CB -0.362 31.476 31.823 0.024 0.000 0.645 160 V HN 0.060 nan 8.190 nan 0.000 0.447 161 V N 0.309 120.213 119.914 -0.016 0.000 2.324 161 V HA -0.292 3.810 4.120 -0.030 0.000 0.250 161 V C 2.159 178.204 176.094 -0.082 0.000 1.060 161 V CA 2.298 64.568 62.300 -0.050 0.000 1.042 161 V CB -0.675 31.143 31.823 -0.008 0.000 0.650 161 V HN 0.577 nan 8.190 nan 0.000 0.450 162 D N -0.912 119.474 120.400 -0.022 0.000 2.347 162 D HA -0.048 4.574 4.640 -0.030 0.000 0.215 162 D C 1.821 178.099 176.300 -0.036 0.000 0.976 162 D CA 0.714 54.704 54.000 -0.016 0.000 0.884 162 D CB 0.382 41.198 40.800 0.027 0.000 0.915 162 D HN 0.363 nan 8.370 nan 0.000 0.526 163 V N 0.517 120.388 119.914 -0.071 0.000 3.406 163 V HA 0.007 4.109 4.120 -0.030 0.000 0.263 163 V C 2.037 178.004 176.094 -0.210 0.000 1.172 163 V CA 0.355 62.592 62.300 -0.104 0.000 1.140 163 V CB -0.119 31.659 31.823 -0.075 0.000 0.784 163 V HN 0.130 nan 8.190 nan 0.000 0.467 164 L N -0.418 120.640 121.223 -0.275 0.000 2.131 164 L HA -0.138 4.184 4.340 -0.030 0.000 0.210 164 L C 2.204 178.959 176.870 -0.191 0.000 1.092 164 L CA 1.517 56.161 54.840 -0.328 0.000 0.759 164 L CB -0.697 41.135 42.059 -0.379 0.000 0.903 164 L HN 0.307 nan 8.230 nan 0.000 0.435 165 D N -0.171 120.152 120.400 -0.128 0.000 2.221 165 D HA -0.148 4.474 4.640 -0.030 0.000 0.204 165 D C 2.290 178.545 176.300 -0.075 0.000 0.982 165 D CA 1.641 55.591 54.000 -0.083 0.000 0.857 165 D CB 0.051 40.817 40.800 -0.058 0.000 0.934 165 D HN 0.378 nan 8.370 nan 0.000 0.475 166 S N -0.076 115.572 115.700 -0.087 0.000 2.558 166 S HA -0.004 4.448 4.470 -0.030 0.000 0.217 166 S C 1.360 175.913 174.600 -0.079 0.000 0.975 166 S CA -0.260 57.899 58.200 -0.069 0.000 0.912 166 S CB -0.385 62.782 63.200 -0.056 0.000 0.776 166 S HN 0.411 nan 8.310 nan 0.000 0.526 167 I N -2.183 118.322 120.570 -0.109 0.000 3.176 167 I HA 0.513 4.665 4.170 -0.030 0.000 0.339 167 I C 0.985 177.054 176.117 -0.079 0.000 1.505 167 I CA -0.767 60.474 61.300 -0.099 0.000 0.969 167 I CB 0.496 38.414 38.000 -0.136 0.000 1.636 167 I HN -0.056 nan 8.210 nan 0.000 0.523 168 K N 1.694 122.057 120.400 -0.061 0.000 2.097 168 K HA -0.055 4.247 4.320 -0.030 0.000 0.206 168 K C 0.720 177.308 176.600 -0.019 0.000 1.049 168 K CA 1.892 58.153 56.287 -0.043 0.000 0.933 168 K CB 0.094 32.575 32.500 -0.032 0.000 0.717 168 K HN 0.705 nan 8.250 nan 0.000 0.442 169 T N -1.544 113.001 114.554 -0.016 0.000 2.932 169 T HA 0.246 4.578 4.350 -0.030 0.000 0.289 169 T C -0.670 174.027 174.700 -0.004 0.000 1.039 169 T CA -1.107 60.991 62.100 -0.003 0.000 1.024 169 T CB 1.890 70.756 68.868 -0.002 0.000 1.090 169 T HN 0.083 nan 8.240 nan 0.000 0.496 170 K N 0.287 120.687 120.400 0.000 0.000 2.491 170 K HA 0.295 4.597 4.320 -0.030 0.000 0.279 170 K C 1.411 177.999 176.600 -0.020 0.000 1.026 170 K CA 1.377 57.655 56.287 -0.015 0.000 1.070 170 K CB -0.699 31.781 32.500 -0.033 0.000 0.887 170 K HN 1.141 nan 8.250 nan 0.000 0.481 171 G N 3.148 111.935 108.800 -0.021 0.000 2.217 171 G HA2 -0.254 3.688 3.960 -0.030 0.000 0.246 171 G HA3 -0.254 3.688 3.960 -0.030 0.000 0.246 171 G C -0.296 174.592 174.900 -0.019 0.000 0.990 171 G CA 0.058 45.146 45.100 -0.019 0.000 0.627 171 G HN 0.596 nan 8.290 nan 0.000 0.522 172 K N 1.335 121.722 120.400 -0.022 0.000 2.249 172 K HA 0.546 4.848 4.320 -0.030 0.000 0.280 172 K C 0.382 176.960 176.600 -0.037 0.000 1.033 172 K CA 0.519 56.789 56.287 -0.029 0.000 0.946 172 K CB 1.309 33.789 32.500 -0.033 0.000 1.005 172 K HN 0.508 nan 8.250 nan 0.000 0.469 173 S N 0.341 116.018 115.700 -0.039 0.000 2.632 173 S HA 0.851 5.303 4.470 -0.030 0.000 0.289 173 S C -1.132 173.441 174.600 -0.046 0.000 1.115 173 S CA -1.003 57.169 58.200 -0.048 0.000 0.889 173 S CB 2.160 65.337 63.200 -0.038 0.000 1.116 173 S HN 0.649 nan 8.310 nan 0.000 0.486 174 A N 0.850 123.640 122.820 -0.050 0.000 2.549 174 A HA 0.676 4.978 4.320 -0.030 0.000 0.297 174 A C -1.293 176.300 177.584 0.015 0.000 1.061 174 A CA -0.836 51.189 52.037 -0.021 0.000 0.690 174 A CB 0.886 19.868 19.000 -0.030 0.000 1.287 174 A HN 0.794 nan 8.150 nan 0.000 0.402 175 D N 0.249 120.669 120.400 0.033 0.000 2.472 175 D HA 0.271 4.893 4.640 -0.030 0.000 0.237 175 D C -1.052 175.338 176.300 0.151 0.000 1.141 175 D CA 1.469 55.500 54.000 0.053 0.000 0.875 175 D CB 0.442 41.257 40.800 0.025 0.000 1.192 175 D HN 0.357 nan 8.370 nan 0.000 0.450 176 F N 1.511 121.410 119.950 -0.085 0.000 2.824 176 F HA 0.060 4.575 4.527 -0.019 0.000 0.368 176 F C -0.142 175.612 175.800 -0.076 0.000 1.398 176 F CA -0.493 57.453 58.000 -0.091 0.000 1.142 176 F CB 0.356 39.264 39.000 -0.153 0.000 1.997 176 F HN 0.097 nan 8.300 nan 0.000 0.598 177 T N -1.662 112.788 114.554 -0.174 0.000 2.918 177 T HA 0.355 4.687 4.350 -0.030 0.000 0.283 177 T C 0.498 175.087 174.700 -0.185 0.000 1.001 177 T CA -0.104 61.909 62.100 -0.145 0.000 1.041 177 T CB 1.254 70.076 68.868 -0.076 0.000 1.028 177 T HN 0.469 nan 8.240 nan 0.000 0.511 178 N N -1.461 117.182 118.700 -0.095 0.000 2.741 178 N HA -0.183 4.539 4.740 -0.030 0.000 0.250 178 N C -0.950 174.525 175.510 -0.058 0.000 1.115 178 N CA 0.512 53.525 53.050 -0.062 0.000 0.724 178 N CB -1.832 36.616 38.487 -0.065 0.000 1.090 178 N HN 0.651 nan 8.380 nan 0.000 0.558 179 F N 1.602 121.440 119.950 -0.185 0.000 2.410 179 F HA 0.338 4.852 4.527 -0.022 0.000 0.348 179 F C 0.260 176.143 175.800 0.138 0.000 1.106 179 F CA -0.933 57.020 58.000 -0.079 0.000 1.163 179 F CB 0.769 39.714 39.000 -0.093 0.000 1.129 179 F HN -0.045 nan 8.300 nan 0.000 0.516 180 D N 8.501 128.434 120.400 -0.778 0.000 2.412 180 D HA 0.266 4.888 4.640 -0.030 0.000 0.224 180 D C -1.814 174.175 176.300 -0.517 0.000 1.093 180 D CA -2.390 51.360 54.000 -0.417 0.000 0.850 180 D CB 1.632 42.269 40.800 -0.272 0.000 1.046 180 D HN 0.297 nan 8.370 nan 0.000 0.507 181 P HA -0.037 nan 4.420 nan 0.000 0.230 181 P C 1.050 178.403 177.300 0.088 0.000 1.158 181 P CA 0.276 63.423 63.100 0.078 0.000 0.769 181 P CB 0.455 32.168 31.700 0.020 0.000 0.807 182 R N -0.026 120.535 120.500 0.100 0.000 2.159 182 R HA -0.041 4.281 4.340 -0.030 0.000 0.237 182 R C 2.424 178.742 176.300 0.031 0.000 1.131 182 R CA 1.377 57.538 56.100 0.102 0.000 0.982 182 R CB -1.077 29.264 30.300 0.068 0.000 0.868 182 R HN 0.236 nan 8.270 nan 0.000 0.453 183 G N 0.228 109.014 108.800 -0.023 0.000 2.776 183 G HA2 -0.087 3.855 3.960 -0.030 0.000 0.209 183 G HA3 -0.087 3.855 3.960 -0.030 0.000 0.209 183 G C 1.101 176.043 174.900 0.071 0.000 1.145 183 G CA 0.112 45.214 45.100 0.003 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.107 121.165 121.223 0.080 0.000 2.693 184 L HA 0.390 4.711 4.340 -0.030 0.000 0.235 184 L C 0.477 177.382 176.870 0.058 0.000 1.127 184 L CA -0.193 54.704 54.840 0.094 0.000 0.914 184 L CB 0.152 42.241 42.059 0.050 0.000 1.193 184 L HN 0.060 nan 8.230 nan 0.000 0.502 185 L N 1.475 122.723 121.223 0.042 0.000 2.375 185 L HA 0.372 4.694 4.340 -0.030 0.000 0.271 185 L C -1.878 175.000 176.870 0.014 0.000 1.107 185 L CA -1.806 53.045 54.840 0.019 0.000 0.806 185 L CB 0.636 42.695 42.059 0.000 0.000 1.146 185 L HN -0.160 nan 8.230 nan 0.000 0.447 186 P HA 0.055 nan 4.420 nan 0.000 0.279 186 P C 0.146 177.435 177.300 -0.018 0.000 1.282 186 P CA -0.431 62.667 63.100 -0.002 0.000 0.788 186 P CB 0.960 32.656 31.700 -0.006 0.000 1.139 187 E N -0.054 120.133 120.200 -0.022 0.000 2.047 187 E HA -0.090 4.242 4.350 -0.030 0.000 0.191 187 E C 0.536 177.109 176.600 -0.045 0.000 0.987 187 E CA 0.731 57.113 56.400 -0.031 0.000 0.799 187 E CB -0.130 29.553 29.700 -0.029 0.000 0.752 187 E HN 0.365 nan 8.360 nan 0.000 0.449 188 S N -0.412 115.252 115.700 -0.059 0.000 2.554 188 S HA 0.246 4.698 4.470 -0.030 0.000 0.278 188 S C 0.502 175.059 174.600 -0.071 0.000 1.242 188 S CA -0.636 57.516 58.200 -0.079 0.000 1.051 188 S CB 0.993 64.118 63.200 -0.125 0.000 0.986 188 S HN 0.320 nan 8.310 nan 0.000 0.502 189 L N 2.865 124.057 121.223 -0.052 0.000 2.741 189 L HA 0.285 4.607 4.340 -0.030 0.000 0.237 189 L C -0.122 176.782 176.870 0.058 0.000 1.178 189 L CA -0.299 54.537 54.840 -0.007 0.000 0.973 189 L CB -0.165 41.893 42.059 -0.003 0.000 1.255 189 L HN 0.536 nan 8.230 nan 0.000 0.498 190 D N 1.288 121.638 120.400 -0.082 0.000 2.472 190 D HA 0.161 4.783 4.640 -0.030 0.000 0.237 190 D C -0.423 175.800 176.300 -0.129 0.000 1.141 190 D CA 0.822 54.713 54.000 -0.182 0.000 0.875 190 D CB 0.548 41.011 40.800 -0.561 0.000 1.192 190 D HN 0.141 nan 8.370 nan 0.000 0.450 191 Y N -1.350 118.910 120.300 -0.067 0.000 2.638 191 Y HA 0.602 5.134 4.550 -0.029 0.000 0.335 191 Y C -1.395 174.497 175.900 -0.014 0.000 1.155 191 Y CA -1.486 56.570 58.100 -0.074 0.000 1.046 191 Y CB 0.969 39.431 38.460 0.003 0.000 1.303 191 Y HN 0.233 nan 8.280 nan 0.000 0.460 192 W N 0.917 122.478 121.300 0.434 0.000 2.578 192 W HA 0.636 5.278 4.660 -0.031 0.000 0.346 192 W C -0.642 176.135 176.519 0.431 0.000 1.075 192 W CA -0.734 56.812 57.345 0.334 0.000 1.233 192 W CB 2.264 31.887 29.460 0.272 0.000 1.358 192 W HN 0.721 nan 8.180 nan 0.000 0.574 193 T N 2.187 117.100 114.554 0.598 0.000 2.916 193 T HA 0.659 4.991 4.350 -0.030 0.000 0.305 193 T C -1.681 173.283 174.700 0.441 0.000 1.119 193 T CA -0.227 62.141 62.100 0.448 0.000 1.008 193 T CB 1.437 70.516 68.868 0.352 0.000 1.129 193 T HN 0.339 nan 8.240 nan 0.000 0.480 194 Y N 1.647 122.086 120.300 0.232 0.000 2.677 194 Y HA 0.766 5.297 4.550 -0.031 0.000 0.334 194 Y C -3.291 172.742 175.900 0.222 0.000 1.196 194 Y CA -2.489 55.725 58.100 0.191 0.000 1.059 194 Y CB 0.557 39.115 38.460 0.164 0.000 1.315 194 Y HN 0.401 nan 8.280 nan 0.000 0.455 195 P HA 0.537 nan 4.420 nan 0.000 0.292 195 P C -0.484 176.903 177.300 0.144 0.000 1.287 195 P CA 0.356 63.489 63.100 0.055 0.000 0.800 195 P CB 1.965 33.732 31.700 0.113 0.000 0.945 196 G N 1.653 110.537 108.800 0.141 0.000 2.933 196 G HA2 0.630 4.572 3.960 -0.030 0.000 0.203 196 G HA3 0.630 4.572 3.960 -0.030 0.000 0.203 196 G C -1.039 174.038 174.900 0.295 0.000 1.170 196 G CA -0.347 44.950 45.100 0.330 0.000 0.880 196 G HN 0.653 nan 8.290 nan 0.000 0.573 197 S N -1.246 114.710 115.700 0.428 0.000 2.661 197 S HA 0.708 5.160 4.470 -0.030 0.000 0.285 197 S C -0.398 174.427 174.600 0.374 0.000 1.138 197 S CA -0.770 57.598 58.200 0.281 0.000 0.855 197 S CB 1.109 64.418 63.200 0.181 0.000 1.136 197 S HN 0.692 nan 8.310 nan 0.000 0.484 198 L N 1.627 122.966 121.223 0.194 0.000 2.506 198 L HA 0.197 4.519 4.340 -0.030 0.000 0.281 198 L C 1.796 178.787 176.870 0.201 0.000 1.228 198 L CA 0.177 55.133 54.840 0.193 0.000 0.850 198 L CB 0.159 42.245 42.059 0.045 0.000 1.110 198 L HN 1.089 nan 8.230 nan 0.000 0.496 199 T N -3.343 111.372 114.554 0.269 0.000 3.086 199 T HA 0.076 4.408 4.350 -0.030 0.000 0.250 199 T C 0.565 175.356 174.700 0.151 0.000 1.074 199 T CA 0.101 62.337 62.100 0.226 0.000 0.988 199 T CB -0.244 68.770 68.868 0.244 0.000 0.988 199 T HN 0.736 nan 8.240 nan 0.000 0.530 200 T N -0.450 114.049 114.554 -0.092 0.000 2.908 200 T HA 0.627 4.959 4.350 -0.030 0.000 0.290 200 T C -3.336 170.768 174.700 -0.993 0.000 1.034 200 T CA -2.557 59.149 62.100 -0.657 0.000 1.010 200 T CB 1.559 70.158 68.868 -0.449 0.000 1.068 200 T HN -0.220 nan 8.240 nan 0.000 0.481 201 P HA 0.099 nan 4.420 nan 0.000 0.261 201 P C -1.703 174.933 177.300 -1.107 0.000 1.173 201 P CA -0.858 61.099 63.100 -1.905 0.000 0.760 201 P CB 0.070 29.891 31.700 -3.131 0.000 0.783 202 P HA 0.133 nan 4.420 nan 0.000 0.257 202 P C 0.166 177.236 177.300 -0.383 0.000 1.281 202 P CA 0.111 62.834 63.100 -0.629 0.000 0.826 202 P CB 0.085 31.681 31.700 -0.172 0.000 1.237 203 L N -2.595 118.409 121.223 -0.366 0.000 4.040 203 L HA -0.202 4.120 4.340 -0.030 0.000 0.410 203 L C 0.277 177.117 176.870 -0.050 0.000 1.187 203 L CA 0.075 54.814 54.840 -0.168 0.000 0.956 203 L CB -2.282 39.699 42.059 -0.130 0.000 2.022 203 L HN 0.083 nan 8.230 nan 0.000 0.897 204 L N 0.746 121.933 121.223 -0.060 0.000 2.456 204 L HA 0.053 4.375 4.340 -0.030 0.000 0.272 204 L C 1.256 178.128 176.870 0.004 0.000 1.189 204 L CA 0.350 55.171 54.840 -0.032 0.000 0.846 204 L CB 0.308 42.327 42.059 -0.067 0.000 1.111 204 L HN 0.136 nan 8.230 nan 0.000 0.475 205 E N 2.288 122.496 120.200 0.013 0.000 2.122 205 E HA 0.072 4.404 4.350 -0.030 0.000 0.288 205 E C 0.177 176.786 176.600 0.015 0.000 1.260 205 E CA -0.228 56.195 56.400 0.040 0.000 1.344 205 E CB 0.089 29.819 29.700 0.050 0.000 1.337 205 E HN 0.718 nan 8.360 nan 0.000 0.484 206 C N -1.348 117.951 119.300 -0.001 0.000 3.525 206 C HA 0.398 4.840 4.460 -0.030 0.000 0.289 206 C C 0.391 175.361 174.990 -0.033 0.000 1.496 206 C CA -0.622 58.377 59.018 -0.032 0.000 1.804 206 C CB -0.860 26.829 27.740 -0.085 0.000 2.708 206 C HN 0.132 nan 8.230 nan 0.000 0.642 207 V N 2.245 122.129 119.914 -0.050 0.000 2.417 207 V HA 0.447 4.549 4.120 -0.030 0.000 0.291 207 V C 0.101 176.062 176.094 -0.221 0.000 1.024 207 V CA 0.325 62.503 62.300 -0.203 0.000 0.861 207 V CB 1.738 33.321 31.823 -0.399 0.000 0.985 207 V HN 0.431 nan 8.190 nan 0.000 0.436 208 T N 4.688 119.080 114.554 -0.270 0.000 2.723 208 T HA 0.266 4.598 4.350 -0.030 0.000 0.297 208 T C -0.471 173.969 174.700 -0.433 0.000 0.925 208 T CA 0.006 61.942 62.100 -0.273 0.000 1.030 208 T CB 0.014 68.740 68.868 -0.237 0.000 0.905 208 T HN 0.559 nan 8.240 nan 0.000 0.502 209 W N 3.555 124.629 121.300 -0.376 0.000 2.315 209 W HA 0.551 5.190 4.660 -0.034 0.000 0.316 209 W C 0.026 176.406 176.519 -0.232 0.000 1.211 209 W CA -0.751 56.379 57.345 -0.359 0.000 1.201 209 W CB 0.541 29.629 29.460 -0.619 0.000 1.184 209 W HN 0.459 nan 8.180 nan 0.000 0.544 210 I N 4.612 125.201 120.570 0.032 0.000 2.448 210 I HA 0.208 4.360 4.170 -0.030 0.000 0.281 210 I C -0.864 175.315 176.117 0.103 0.000 1.027 210 I CA -0.869 60.423 61.300 -0.013 0.000 1.111 210 I CB 0.968 38.778 38.000 -0.316 0.000 1.236 210 I HN -0.086 nan 8.210 nan 0.000 0.452 211 V N 6.982 127.040 119.914 0.241 0.000 2.347 211 V HA 0.374 4.476 4.120 -0.030 0.000 0.280 211 V C 0.353 176.605 176.094 0.264 0.000 1.021 211 V CA -0.595 61.814 62.300 0.182 0.000 0.847 211 V CB 1.639 33.545 31.823 0.138 0.000 0.990 211 V HN 0.500 nan 8.190 nan 0.000 0.444 212 L N 4.253 125.530 121.223 0.090 0.000 2.426 212 L HA 0.256 4.578 4.340 -0.030 0.000 0.271 212 L C 1.661 178.586 176.870 0.092 0.000 1.169 212 L CA -0.017 54.858 54.840 0.058 0.000 0.836 212 L CB 0.542 42.598 42.059 -0.004 0.000 1.112 212 L HN 0.702 nan 8.230 nan 0.000 0.465 213 K N 2.231 122.532 120.400 -0.165 0.000 2.097 213 K HA -0.100 4.202 4.320 -0.030 0.000 0.205 213 K C 0.696 177.304 176.600 0.014 0.000 1.050 213 K CA 0.929 57.073 56.287 -0.238 0.000 0.938 213 K CB 0.227 32.226 32.500 -0.835 0.000 0.718 213 K HN 0.612 nan 8.250 nan 0.000 0.442 214 E N 1.922 122.090 120.200 -0.054 0.000 2.152 214 E HA 0.154 4.486 4.350 -0.030 0.000 0.285 214 E C -2.432 174.194 176.600 0.044 0.000 1.043 214 E CA -2.776 53.619 56.400 -0.008 0.000 0.839 214 E CB 1.000 30.667 29.700 -0.054 0.000 1.069 214 E HN 0.072 nan 8.360 nan 0.000 0.399 215 P HA 0.101 nan 4.420 nan 0.000 0.274 215 P C -0.421 176.914 177.300 0.059 0.000 1.231 215 P CA -0.146 62.982 63.100 0.045 0.000 0.790 215 P CB 0.464 32.166 31.700 0.004 0.000 0.951 216 I N -1.970 118.642 120.570 0.070 0.000 2.677 216 I HA 0.548 4.700 4.170 -0.030 0.000 0.305 216 I C 0.068 176.235 176.117 0.084 0.000 0.988 216 I CA -0.519 60.825 61.300 0.073 0.000 1.260 216 I CB 1.492 39.542 38.000 0.084 0.000 1.410 216 I HN 0.127 nan 8.210 nan 0.000 0.523 217 S N 3.921 119.660 115.700 0.066 0.000 2.462 217 S HA 0.692 5.144 4.470 -0.030 0.000 0.294 217 S C -0.445 174.175 174.600 0.033 0.000 1.144 217 S CA -0.571 57.662 58.200 0.054 0.000 1.088 217 S CB 1.034 64.260 63.200 0.042 0.000 1.009 217 S HN 0.726 nan 8.310 nan 0.000 0.484 218 V N 2.648 122.567 119.914 0.008 0.000 2.960 218 V HA 0.903 5.005 4.120 -0.030 0.000 0.315 218 V C 0.071 176.128 176.094 -0.061 0.000 1.087 218 V CA -0.854 61.420 62.300 -0.043 0.000 0.982 218 V CB 1.407 33.161 31.823 -0.116 0.000 1.039 218 V HN 0.934 nan 8.190 nan 0.000 0.437 219 S N 1.278 116.929 115.700 -0.081 0.000 2.652 219 S HA 0.316 4.768 4.470 -0.030 0.000 0.270 219 S C 1.399 175.938 174.600 -0.102 0.000 1.243 219 S CA 0.131 58.288 58.200 -0.070 0.000 0.999 219 S CB 1.175 64.341 63.200 -0.056 0.000 0.973 219 S HN 1.863 nan 8.310 nan 0.000 0.544 220 S N 0.919 116.576 115.700 -0.072 0.000 2.383 220 S HA -0.207 4.245 4.470 -0.030 0.000 0.229 220 S C 1.351 175.893 174.600 -0.097 0.000 1.030 220 S CA 1.456 59.611 58.200 -0.075 0.000 1.002 220 S CB -0.897 62.277 63.200 -0.043 0.000 0.829 220 S HN 0.805 nan 8.310 nan 0.000 0.467 221 E N 1.602 121.750 120.200 -0.086 0.000 2.106 221 E HA -0.073 4.259 4.350 -0.030 0.000 0.192 221 E C 2.413 178.931 176.600 -0.136 0.000 0.984 221 E CA 1.304 57.652 56.400 -0.087 0.000 0.806 221 E CB -0.338 29.326 29.700 -0.060 0.000 0.750 221 E HN 0.692 nan 8.360 nan 0.000 0.458 222 Q N -0.061 119.631 119.800 -0.180 0.000 2.050 222 Q HA -0.113 4.209 4.340 -0.030 0.000 0.202 222 Q C 2.346 178.038 176.000 -0.512 0.000 0.980 222 Q CA 1.384 57.017 55.803 -0.284 0.000 0.840 222 Q CB -0.224 28.348 28.738 -0.277 0.000 0.898 222 Q HN 0.205 nan 8.270 nan 0.000 0.424 223 V N 0.838 120.444 119.914 -0.514 0.000 2.515 223 V HA -0.185 3.917 4.120 -0.030 0.000 0.250 223 V C 1.959 177.856 176.094 -0.328 0.000 1.058 223 V CA 1.162 63.084 62.300 -0.630 0.000 1.064 223 V CB -0.224 31.359 31.823 -0.399 0.000 0.675 223 V HN 0.332 nan 8.190 nan 0.000 0.461 224 L N -0.351 120.760 121.223 -0.187 0.000 2.079 224 L HA -0.216 4.106 4.340 -0.030 0.000 0.210 224 L C 2.606 179.433 176.870 -0.071 0.000 1.081 224 L CA 1.919 56.708 54.840 -0.085 0.000 0.752 224 L CB -0.523 41.501 42.059 -0.057 0.000 0.896 224 L HN 0.289 nan 8.230 nan 0.000 0.433 225 K N -0.931 119.405 120.400 -0.107 0.000 2.155 225 K HA -0.113 4.189 4.320 -0.030 0.000 0.203 225 K C 2.058 178.652 176.600 -0.011 0.000 1.052 225 K CA 0.973 57.225 56.287 -0.059 0.000 0.948 225 K CB -0.124 32.335 32.500 -0.068 0.000 0.728 225 K HN 0.061 nan 8.250 nan 0.000 0.448 226 F N 1.649 121.368 119.950 -0.384 0.000 2.126 226 F HA -0.144 4.373 4.527 -0.018 0.000 0.299 226 F C 1.957 177.592 175.800 -0.276 0.000 1.096 226 F CA 1.260 58.878 58.000 -0.637 0.000 1.255 226 F CB -0.551 37.623 39.000 -1.377 0.000 0.997 226 F HN -0.044 nan 8.300 nan 0.000 0.479 227 R N 0.032 120.585 120.500 0.088 0.000 2.323 227 R HA -0.051 4.271 4.340 -0.030 0.000 0.198 227 R C 1.624 178.007 176.300 0.138 0.000 0.988 227 R CA 0.433 56.677 56.100 0.240 0.000 1.041 227 R CB -0.184 30.233 30.300 0.195 0.000 0.926 227 R HN 0.278 nan 8.270 nan 0.000 0.476 228 K N 0.256 120.698 120.400 0.070 0.000 2.400 228 K HA 0.115 4.417 4.320 -0.030 0.000 0.194 228 K C 0.459 177.075 176.600 0.026 0.000 1.033 228 K CA 0.055 56.363 56.287 0.035 0.000 1.021 228 K CB 0.274 32.776 32.500 0.004 0.000 0.808 228 K HN 0.059 nan 8.250 nan 0.000 0.505 229 L N 1.390 122.642 121.223 0.048 0.000 2.479 229 L HA -0.016 4.306 4.340 -0.030 0.000 0.270 229 L C 0.107 176.973 176.870 -0.007 0.000 1.236 229 L CA 0.293 55.153 54.840 0.033 0.000 0.823 229 L CB 0.240 42.369 42.059 0.117 0.000 1.098 229 L HN 0.171 nan 8.230 nan 0.000 0.500 230 N N -0.373 118.313 118.700 -0.023 0.000 2.269 230 N HA 0.254 4.976 4.740 -0.030 0.000 0.304 230 N C -0.037 175.464 175.510 -0.016 0.000 1.072 230 N CA -0.713 52.320 53.050 -0.030 0.000 0.802 230 N CB 1.636 40.135 38.487 0.020 0.000 1.348 230 N HN 0.345 nan 8.380 nan 0.000 0.484 231 F N 0.622 120.591 119.950 0.032 0.000 2.206 231 F HA -0.074 4.412 4.527 -0.069 0.000 0.298 231 F C 1.686 177.454 175.800 -0.054 0.000 1.090 231 F CA 0.428 58.417 58.000 -0.019 0.000 1.323 231 F CB -0.288 38.708 39.000 -0.007 0.000 1.028 231 F HN 0.498 nan 8.300 nan 0.000 0.492 232 N N 0.806 119.606 118.700 0.166 0.000 2.424 232 N HA 0.171 4.893 4.740 -0.030 0.000 0.257 232 N C 0.467 175.997 175.510 0.033 0.000 1.250 232 N CA 0.261 53.354 53.050 0.072 0.000 0.946 232 N CB 0.665 39.192 38.487 0.066 0.000 1.175 232 N HN 0.101 nan 8.380 nan 0.000 0.477 233 G N -0.732 108.073 108.800 0.009 0.000 2.537 233 G HA2 0.101 4.043 3.960 -0.030 0.000 0.273 233 G HA3 0.101 4.043 3.960 -0.030 0.000 0.273 233 G C -0.358 174.544 174.900 0.003 0.000 1.189 233 G CA -0.562 44.538 45.100 -0.000 0.000 0.881 233 G HN 0.753 nan 8.290 nan 0.000 0.535 234 E N -0.503 119.696 120.200 -0.002 0.000 2.452 234 E HA 0.309 4.641 4.350 -0.030 0.000 0.261 234 E C 1.329 177.928 176.600 -0.001 0.000 0.987 234 E CA 0.971 57.370 56.400 -0.002 0.000 0.926 234 E CB 0.039 29.735 29.700 -0.006 0.000 0.934 234 E HN 1.056 nan 8.360 nan 0.000 0.452 235 G N 3.479 112.279 108.800 0.001 0.000 2.176 235 G HA2 -0.274 3.668 3.960 -0.030 0.000 0.253 235 G HA3 -0.274 3.668 3.960 -0.030 0.000 0.253 235 G C -0.080 174.821 174.900 0.002 0.000 0.979 235 G CA 0.433 45.534 45.100 0.001 0.000 0.641 235 G HN 0.589 nan 8.290 nan 0.000 0.530 236 E N 0.392 120.595 120.200 0.006 0.000 2.232 236 E HA 0.513 4.845 4.350 -0.030 0.000 0.264 236 E C -2.515 174.095 176.600 0.017 0.000 0.973 236 E CA -2.224 54.181 56.400 0.008 0.000 0.849 236 E CB 1.174 30.879 29.700 0.008 0.000 1.198 236 E HN 0.075 nan 8.360 nan 0.000 0.407 237 P HA -0.052 nan 4.420 nan 0.000 0.265 237 P C -0.832 176.493 177.300 0.042 0.000 1.193 237 P CA 0.241 63.358 63.100 0.028 0.000 0.765 237 P CB 0.377 32.093 31.700 0.027 0.000 0.823 238 E N 2.798 123.024 120.200 0.043 0.000 2.299 238 E HA 0.027 4.359 4.350 -0.030 0.000 0.272 238 E C -0.635 176.012 176.600 0.079 0.000 1.043 238 E CA -0.043 56.390 56.400 0.054 0.000 0.895 238 E CB 0.273 29.998 29.700 0.042 0.000 1.011 238 E HN 0.374 nan 8.360 nan 0.000 0.432 239 E N 4.897 125.163 120.200 0.111 0.000 2.220 239 E HA 0.231 4.563 4.350 -0.030 0.000 0.256 239 E C -0.628 176.064 176.600 0.154 0.000 0.881 239 E CA -0.510 55.995 56.400 0.174 0.000 0.766 239 E CB 1.394 31.251 29.700 0.263 0.000 1.187 239 E HN 0.491 nan 8.360 nan 0.000 0.419 240 L N 3.028 124.310 121.223 0.098 0.000 2.490 240 L HA 0.132 4.454 4.340 -0.030 0.000 0.274 240 L C 0.635 177.361 176.870 -0.240 0.000 1.201 240 L CA 0.248 55.087 54.840 -0.002 0.000 0.869 240 L CB 0.257 42.347 42.059 0.052 0.000 1.123 240 L HN 0.544 nan 8.230 nan 0.000 0.484 241 M N 6.142 125.449 119.600 -0.488 0.000 2.557 241 M HA 0.326 4.787 4.480 -0.030 0.000 0.328 241 M C -0.782 175.273 176.300 -0.409 0.000 1.423 241 M CA -0.302 54.308 55.300 -1.149 0.000 1.418 241 M CB -0.127 32.079 32.600 -0.656 0.000 1.381 241 M HN 0.463 nan 8.290 nan 0.000 0.467 242 V N 0.966 120.663 119.914 -0.361 0.000 3.114 242 V HA 0.567 4.669 4.120 -0.030 0.000 0.308 242 V C -0.430 175.650 176.094 -0.023 0.000 1.168 242 V CA -0.922 61.333 62.300 -0.076 0.000 1.015 242 V CB 1.972 33.890 31.823 0.158 0.000 1.050 242 V HN 0.745 nan 8.190 nan 0.000 0.433 243 D N 2.148 122.566 120.400 0.030 0.000 2.723 243 D HA -0.152 4.470 4.640 -0.030 0.000 0.236 243 D C 0.277 176.420 176.300 -0.262 0.000 1.138 243 D CA 1.361 55.426 54.000 0.108 0.000 0.676 243 D CB -0.911 39.963 40.800 0.124 0.000 1.069 243 D HN 1.078 nan 8.370 nan 0.000 0.430 244 N N 0.350 118.805 118.700 -0.408 0.000 2.802 244 N HA 0.048 4.770 4.740 -0.030 0.000 0.288 244 N C -0.121 175.073 175.510 -0.527 0.000 1.268 244 N CA -0.551 51.861 53.050 -1.063 0.000 1.035 244 N CB -0.452 37.571 38.487 -0.774 0.000 1.353 244 N HN 0.429 nan 8.380 nan 0.000 0.522 245 W N -0.493 120.669 121.300 -0.231 0.000 2.736 245 W HA 0.533 5.174 4.660 -0.032 0.000 0.335 245 W C -0.444 176.213 176.519 0.230 0.000 1.059 245 W CA -1.115 56.283 57.345 0.089 0.000 1.226 245 W CB 0.675 30.179 29.460 0.072 0.000 1.416 245 W HN -0.139 nan 8.180 nan 0.000 0.505 246 R N 4.416 125.153 120.500 0.395 0.000 2.357 246 R HA 0.361 4.683 4.340 -0.030 0.000 0.296 246 R C -2.032 174.413 176.300 0.242 0.000 1.052 246 R CA -1.343 54.862 56.100 0.174 0.000 0.988 246 R CB 1.254 31.669 30.300 0.191 0.000 1.025 246 R HN 0.200 nan 8.270 nan 0.000 0.469 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -1.019 176.321 177.300 0.068 0.000 1.256 247 P CA -0.374 62.868 63.100 0.237 0.000 0.795 247 P CB 0.617 32.398 31.700 0.135 0.000 1.038 248 A N 1.600 124.445 122.820 0.042 0.000 2.531 248 A HA 0.132 4.434 4.320 -0.030 0.000 0.236 248 A C 0.468 178.023 177.584 -0.049 0.000 1.062 248 A CA 0.219 52.229 52.037 -0.045 0.000 0.760 248 A CB -0.448 18.521 19.000 -0.050 0.000 0.995 248 A HN 0.434 nan 8.150 nan 0.000 0.501 249 Q N 0.841 120.600 119.800 -0.069 0.000 2.241 249 Q HA 0.489 4.811 4.340 -0.030 0.000 0.262 249 Q C -2.536 173.431 176.000 -0.054 0.000 1.014 249 Q CA -2.081 53.692 55.803 -0.050 0.000 0.885 249 Q CB 0.357 29.078 28.738 -0.028 0.000 1.311 249 Q HN 0.477 nan 8.270 nan 0.000 0.461 250 P HA 0.002 nan 4.420 nan 0.000 0.268 250 P C 0.528 177.806 177.300 -0.037 0.000 1.204 250 P CA -0.145 62.931 63.100 -0.039 0.000 0.768 250 P CB 0.517 32.200 31.700 -0.028 0.000 0.842 251 L N 3.754 124.946 121.223 -0.052 0.000 2.141 251 L HA -0.105 4.217 4.340 -0.030 0.000 0.209 251 L C 1.027 177.891 176.870 -0.011 0.000 1.094 251 L CA 1.589 56.396 54.840 -0.056 0.000 0.763 251 L CB -0.799 41.212 42.059 -0.080 0.000 0.908 251 L HN 0.437 nan 8.230 nan 0.000 0.437 252 K N -0.952 119.443 120.400 -0.008 0.000 1.939 252 K HA -0.387 3.915 4.320 -0.030 0.000 0.165 252 K C 0.516 177.125 176.600 0.015 0.000 1.508 252 K CA 1.654 57.946 56.287 0.007 0.000 0.525 252 K CB -1.314 31.196 32.500 0.018 0.000 0.615 252 K HN 0.415 nan 8.250 nan 0.000 0.888 253 N N 2.196 120.913 118.700 0.028 0.000 3.303 253 N HA 0.047 4.769 4.740 -0.030 0.000 0.304 253 N C -0.963 174.576 175.510 0.048 0.000 1.302 253 N CA 0.055 53.124 53.050 0.032 0.000 1.213 253 N CB 0.121 38.627 38.487 0.031 0.000 1.481 253 N HN 0.170 nan 8.380 nan 0.000 0.546 254 R N 0.723 121.252 120.500 0.048 0.000 2.795 254 R HA 0.258 4.580 4.340 -0.030 0.000 0.275 254 R C -0.909 175.424 176.300 0.055 0.000 0.981 254 R CA -0.786 55.359 56.100 0.075 0.000 0.917 254 R CB 2.056 32.425 30.300 0.116 0.000 1.202 254 R HN 0.380 nan 8.270 nan 0.000 0.469 255 Q N 2.700 122.547 119.800 0.079 0.000 2.337 255 Q HA 0.481 4.803 4.340 -0.030 0.000 0.266 255 Q C -0.720 175.346 176.000 0.111 0.000 1.023 255 Q CA -0.694 55.149 55.803 0.067 0.000 0.829 255 Q CB 1.914 30.686 28.738 0.057 0.000 1.306 255 Q HN 0.491 nan 8.270 nan 0.000 0.449 256 I N 2.512 123.132 120.570 0.084 0.000 2.365 256 I HA 0.302 4.454 4.170 -0.030 0.000 0.291 256 I C -0.069 176.143 176.117 0.159 0.000 1.004 256 I CA -0.799 60.588 61.300 0.146 0.000 1.311 256 I CB 0.899 38.925 38.000 0.044 0.000 1.401 256 I HN 0.382 nan 8.210 nan 0.000 0.491 257 K N 4.958 125.483 120.400 0.209 0.000 2.164 257 K HA 0.734 5.036 4.320 -0.030 0.000 0.258 257 K C -0.649 176.050 176.600 0.165 0.000 0.951 257 K CA -0.627 55.742 56.287 0.138 0.000 0.844 257 K CB 2.229 34.783 32.500 0.090 0.000 1.099 257 K HN 0.665 nan 8.250 nan 0.000 0.435 258 A N 0.798 123.619 122.820 0.003 0.000 2.324 258 A HA 0.344 4.646 4.320 -0.030 0.000 0.330 258 A C 0.860 178.239 177.584 -0.342 0.000 1.165 258 A CA -0.400 51.474 52.037 -0.272 0.000 0.813 258 A CB 0.658 19.286 19.000 -0.620 0.000 1.197 258 A HN 0.726 nan 8.150 nan 0.000 0.484 259 S N 0.748 116.143 115.700 -0.507 0.000 2.562 259 S HA 0.283 4.735 4.470 -0.030 0.000 0.221 259 S C 0.135 174.748 174.600 0.021 0.000 0.975 259 S CA 0.333 58.289 58.200 -0.407 0.000 0.918 259 S CB -0.765 61.805 63.200 -1.050 0.000 0.772 259 S HN 1.129 nan 8.310 nan 0.000 0.531 260 F N -0.956 118.959 119.950 -0.058 0.000 2.613 260 F HA 0.806 5.315 4.527 -0.030 0.000 0.314 260 F C -0.404 175.223 175.800 -0.288 0.000 1.075 260 F CA -1.567 56.330 58.000 -0.171 0.000 0.945 260 F CB 1.149 40.003 39.000 -0.243 0.000 1.310 260 F HN -0.308 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.171 120.400 -0.382 0.000 2.780 261 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 261 K CA 0.000 56.044 56.287 -0.405 0.000 0.838 261 K CB 0.000 32.178 32.500 -0.536 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543