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 2vxq_1_H DATA FIRST_RESID 1 DATA SEQUENCE VQLLESGPGL VKPAQTLSLS cAVSGGSIRS GGYYWSWIRQ HPGKGLEWIG DATA SEQUENCE YIYHSGNTYY NPSLKSRIAM SVDTSENKFS LRLNSVTAAD TAVYYcARLD DATA SEQUENCE GYTLDIWGQG TLVTVSSSTK GPSVFPLAPS SXXXSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKRVEP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 Q N 3.639 123.459 119.800 0.033 0.000 2.389 2 Q HA 0.798 5.138 4.340 0.001 0.000 0.277 2 Q C -1.669 174.363 176.000 0.054 0.000 1.082 2 Q CA -0.809 55.020 55.803 0.044 0.000 0.810 2 Q CB 3.377 32.134 28.738 0.032 0.000 1.374 2 Q HN 0.599 nan 8.270 nan 0.000 0.422 3 L N 2.276 123.538 121.223 0.066 0.000 2.362 3 L HA 0.659 5.000 4.340 0.001 0.000 0.271 3 L C -1.317 175.574 176.870 0.036 0.000 1.002 3 L CA -1.068 53.807 54.840 0.059 0.000 0.818 3 L CB 1.771 43.886 42.059 0.094 0.000 1.298 3 L HN 0.402 nan 8.230 nan 0.000 0.420 4 L N 2.353 123.574 121.223 -0.004 0.000 2.476 4 L HA 0.452 4.793 4.340 0.001 0.000 0.269 4 L C -0.675 176.188 176.870 -0.011 0.000 0.965 4 L CA -0.215 54.628 54.840 0.006 0.000 0.845 4 L CB 1.904 43.966 42.059 0.005 0.000 1.259 4 L HN 0.443 nan 8.230 nan 0.000 0.403 5 E N 2.151 122.369 120.200 0.031 0.000 2.373 5 E HA 0.614 4.965 4.350 0.001 0.000 0.267 5 E C -0.464 176.172 176.600 0.059 0.000 1.032 5 E CA 0.087 56.543 56.400 0.093 0.000 0.889 5 E CB 0.932 30.739 29.700 0.179 0.000 0.984 5 E HN 0.643 nan 8.360 nan 0.000 0.425 6 S N 0.572 116.308 115.700 0.059 0.000 2.588 6 S HA 0.935 5.405 4.470 0.001 0.000 0.275 6 S C -0.100 174.494 174.600 -0.010 0.000 1.130 6 S CA -0.413 57.794 58.200 0.011 0.000 0.855 6 S CB 2.079 65.275 63.200 -0.007 0.000 1.116 6 S HN 0.907 nan 8.310 nan 0.000 0.472 7 G N 0.592 109.369 108.800 -0.038 0.000 2.339 7 G HA2 0.388 4.349 3.960 0.001 0.000 0.381 7 G HA3 0.388 4.349 3.960 0.001 0.000 0.381 7 G C -3.487 171.367 174.900 -0.077 0.000 1.400 7 G CA -0.924 44.135 45.100 -0.069 0.000 1.002 7 G HN 0.769 nan 8.290 nan 0.000 0.633 8 P HA 0.315 nan 4.420 nan 0.000 0.265 8 P C 1.076 178.324 177.300 -0.087 0.000 1.187 8 P CA 0.815 63.869 63.100 -0.078 0.000 0.766 8 P CB 0.771 32.428 31.700 -0.072 0.000 0.820 9 G N 1.326 110.079 108.800 -0.077 0.000 3.042 9 G HA2 0.229 4.190 3.960 0.001 0.000 0.212 9 G HA3 0.229 4.190 3.960 0.001 0.000 0.212 9 G C -0.308 174.553 174.900 -0.066 0.000 1.166 9 G CA 0.236 45.290 45.100 -0.077 0.000 0.767 9 G HN 0.423 nan 8.290 nan 0.000 0.546 10 L N 0.913 122.108 121.223 -0.046 0.000 2.439 10 L HA 0.711 5.051 4.340 0.001 0.000 0.270 10 L C -1.289 175.583 176.870 0.005 0.000 0.972 10 L CA -0.942 53.897 54.840 -0.003 0.000 0.836 10 L CB 2.400 44.477 42.059 0.030 0.000 1.255 10 L HN -0.160 nan 8.230 nan 0.000 0.404 11 V N 4.469 124.395 119.914 0.019 0.000 2.686 11 V HA 0.475 4.595 4.120 0.001 0.000 0.306 11 V C -0.256 175.858 176.094 0.033 0.000 1.065 11 V CA -1.003 61.299 62.300 0.003 0.000 0.894 11 V CB 2.118 33.919 31.823 -0.037 0.000 1.004 11 V HN 0.647 nan 8.190 nan 0.000 0.424 12 K N 4.769 125.186 120.400 0.027 0.000 2.326 12 K HA 0.342 4.662 4.320 0.001 0.000 0.275 12 K C -2.536 174.078 176.600 0.023 0.000 1.018 12 K CA -1.318 54.989 56.287 0.033 0.000 0.962 12 K CB 0.541 33.056 32.500 0.023 0.000 0.953 12 K HN 0.371 nan 8.250 nan 0.000 0.475 13 P HA -0.129 nan 4.420 nan 0.000 0.266 13 P C -0.147 177.159 177.300 0.011 0.000 1.193 13 P CA 0.694 63.808 63.100 0.024 0.000 0.770 13 P CB 0.711 32.428 31.700 0.027 0.000 0.836 14 A N 0.302 123.125 122.820 0.006 0.000 3.661 14 A HA -0.224 4.096 4.320 0.001 0.000 0.269 14 A C 0.729 178.308 177.584 -0.009 0.000 1.056 14 A CA 1.199 53.235 52.037 -0.002 0.000 1.159 14 A CB -2.083 16.917 19.000 -0.000 0.000 1.105 14 A HN 0.556 nan 8.150 nan 0.000 0.907 15 Q N 0.003 119.796 119.800 -0.011 0.000 2.171 15 Q HA 0.600 4.941 4.340 0.001 0.000 0.217 15 Q C 0.078 176.057 176.000 -0.035 0.000 0.995 15 Q CA 0.227 56.018 55.803 -0.021 0.000 0.979 15 Q CB 0.106 28.833 28.738 -0.018 0.000 1.152 15 Q HN 0.454 nan 8.270 nan 0.000 0.525 16 T N 1.303 115.829 114.554 -0.048 0.000 2.771 16 T HA 0.417 4.768 4.350 0.001 0.000 0.291 16 T C -0.046 174.596 174.700 -0.096 0.000 0.954 16 T CA -0.520 61.537 62.100 -0.071 0.000 1.045 16 T CB 0.285 69.111 68.868 -0.070 0.000 0.917 16 T HN 0.327 nan 8.240 nan 0.000 0.484 17 L N 3.312 124.455 121.223 -0.132 0.000 2.281 17 L HA 0.498 4.839 4.340 0.001 0.000 0.285 17 L C -0.282 176.444 176.870 -0.241 0.000 1.074 17 L CA 0.016 54.738 54.840 -0.198 0.000 0.817 17 L CB 0.573 42.477 42.059 -0.257 0.000 1.168 17 L HN 0.539 nan 8.230 nan 0.000 0.434 18 S N 6.111 121.672 115.700 -0.231 0.000 2.519 18 S HA 0.705 5.176 4.470 0.001 0.000 0.309 18 S C -0.701 173.735 174.600 -0.274 0.000 1.100 18 S CA -0.537 57.522 58.200 -0.235 0.000 1.059 18 S CB 1.502 64.613 63.200 -0.148 0.000 1.008 18 S HN 0.519 nan 8.310 nan 0.000 0.478 19 L N 1.735 122.738 121.223 -0.367 0.000 2.409 19 L HA 0.711 5.051 4.340 0.001 0.000 0.262 19 L C -0.247 176.508 176.870 -0.190 0.000 0.992 19 L CA -0.589 54.054 54.840 -0.327 0.000 0.817 19 L CB 2.333 44.070 42.059 -0.538 0.000 1.350 19 L HN 0.580 nan 8.230 nan 0.000 0.411 20 S N 0.287 115.999 115.700 0.020 0.000 2.566 20 S HA 0.602 5.073 4.470 0.001 0.000 0.298 20 S C -1.432 173.248 174.600 0.133 0.000 1.083 20 S CA -0.455 57.802 58.200 0.096 0.000 0.978 20 S CB 1.762 64.965 63.200 0.005 0.000 1.073 20 S HN 0.688 nan 8.310 nan 0.000 0.491 21 c N 4.089 122.606 118.600 -0.139 0.000 2.344 21 c HA 0.833 5.403 4.570 0.001 0.000 0.326 21 c C 0.218 174.110 174.090 -0.330 0.000 1.201 21 c CA -0.447 55.634 56.329 -0.413 0.000 1.410 21 c CB -0.678 41.114 42.510 -1.198 0.000 2.070 21 c HN 0.972 nan 8.230 nan 0.000 0.445 22 A N 5.685 128.414 122.820 -0.152 0.000 2.320 22 A HA 0.643 4.964 4.320 0.001 0.000 0.287 22 A C -0.335 177.208 177.584 -0.068 0.000 1.181 22 A CA -0.204 51.777 52.037 -0.094 0.000 0.831 22 A CB 0.492 19.459 19.000 -0.055 0.000 1.102 22 A HN 0.918 nan 8.150 nan 0.000 0.513 23 V N 3.240 123.109 119.914 -0.075 0.000 2.427 23 V HA 0.579 4.700 4.120 0.001 0.000 0.286 23 V C 0.534 176.600 176.094 -0.046 0.000 1.034 23 V CA 0.024 62.291 62.300 -0.056 0.000 0.893 23 V CB 1.194 32.912 31.823 -0.176 0.000 0.982 23 V HN 1.080 nan 8.190 nan 0.000 0.452 24 S N 2.438 118.129 115.700 -0.015 0.000 2.599 24 S HA 0.795 5.265 4.470 0.001 0.000 0.294 24 S C 0.660 175.259 174.600 -0.002 0.000 1.094 24 S CA 0.009 58.202 58.200 -0.013 0.000 0.931 24 S CB 1.842 65.038 63.200 -0.007 0.000 1.093 24 S HN 2.149 nan 8.310 nan 0.000 0.488 25 G N -0.110 108.688 108.800 -0.003 0.000 2.155 25 G HA2 0.265 4.225 3.960 0.001 0.000 0.257 25 G HA3 0.265 4.225 3.960 0.001 0.000 0.257 25 G C 0.533 175.437 174.900 0.006 0.000 0.983 25 G CA 0.096 45.198 45.100 0.003 0.000 0.676 25 G HN 1.937 nan 8.290 nan 0.000 0.528 26 G N -1.806 106.995 108.800 0.002 0.000 2.616 26 G HA2 0.639 4.600 3.960 0.001 0.000 0.294 26 G HA3 0.639 4.600 3.960 0.001 0.000 0.294 26 G C -0.877 174.018 174.900 -0.009 0.000 1.489 26 G CA 0.700 45.808 45.100 0.013 0.000 0.836 26 G HN 1.349 nan 8.290 nan 0.000 0.527 27 S N 0.329 116.030 115.700 0.000 0.000 2.437 27 S HA 0.458 4.928 4.470 0.001 0.000 0.305 27 S C 1.492 176.059 174.600 -0.054 0.000 1.109 27 S CA -0.822 57.352 58.200 -0.044 0.000 1.099 27 S CB 0.737 63.915 63.200 -0.038 0.000 1.004 27 S HN 0.446 nan 8.310 nan 0.000 0.475 28 I N 4.303 124.769 120.570 -0.173 0.000 2.286 28 I HA -0.089 4.081 4.170 0.001 0.000 0.248 28 I C 2.765 178.717 176.117 -0.275 0.000 1.115 28 I CA 0.705 61.850 61.300 -0.257 0.000 1.392 28 I CB -0.174 37.509 38.000 -0.530 0.000 1.065 28 I HN 0.659 nan 8.210 nan 0.000 0.418 29 R N 0.683 121.020 120.500 -0.271 0.000 2.241 29 R HA -0.100 4.241 4.340 0.001 0.000 0.224 29 R C 2.146 178.142 176.300 -0.507 0.000 1.101 29 R CA 1.029 56.894 56.100 -0.391 0.000 0.995 29 R CB -0.120 30.107 30.300 -0.122 0.000 0.870 29 R HN 0.298 nan 8.270 nan 0.000 0.463 30 S N -0.353 115.184 115.700 -0.271 0.000 2.447 30 S HA 0.045 4.516 4.470 0.001 0.000 0.233 30 S C 1.007 175.520 174.600 -0.145 0.000 1.006 30 S CA 0.658 58.777 58.200 -0.134 0.000 0.957 30 S CB -0.065 63.129 63.200 -0.010 0.000 0.773 30 S HN 0.720 nan 8.310 nan 0.000 0.507 31 G N -0.069 108.552 108.800 -0.299 0.000 2.725 31 G HA2 0.241 4.202 3.960 0.001 0.000 0.220 31 G HA3 0.241 4.202 3.960 0.001 0.000 0.220 31 G C 0.585 175.515 174.900 0.049 0.000 1.357 31 G CA -0.388 44.665 45.100 -0.078 0.000 0.866 31 G HN 1.312 nan 8.290 nan 0.000 0.548 32 G N -2.761 106.055 108.800 0.028 0.000 2.195 32 G HA2 0.051 4.012 3.960 0.001 0.000 0.224 32 G HA3 0.051 4.012 3.960 0.001 0.000 0.224 32 G C 0.192 174.569 174.900 -0.872 0.000 0.990 32 G CA 1.035 45.902 45.100 -0.389 0.000 0.639 32 G HN 1.842 nan 8.290 nan 0.000 0.514 33 Y N -0.934 119.248 120.300 -0.197 0.000 2.562 33 Y HA 0.663 5.213 4.550 0.000 0.000 0.345 33 Y C -0.092 175.456 175.900 -0.586 0.000 1.045 33 Y CA -1.362 56.404 58.100 -0.558 0.000 1.028 33 Y CB 1.251 39.147 38.460 -0.940 0.000 1.297 33 Y HN 0.119 nan 8.280 nan 0.000 0.463 34 Y N 0.095 120.179 120.300 -0.359 0.000 2.334 34 Y HA 0.296 4.846 4.550 0.000 0.000 0.328 34 Y C -0.889 174.608 175.900 -0.671 0.000 1.130 34 Y CA -1.019 56.903 58.100 -0.297 0.000 1.163 34 Y CB 1.149 39.409 38.460 -0.334 0.000 1.207 34 Y HN 0.517 nan 8.280 nan 0.000 0.471 35 W N 1.913 123.201 121.300 -0.020 0.000 2.376 35 W HA 0.563 5.225 4.660 0.003 0.000 0.312 35 W C -0.620 175.723 176.519 -0.292 0.000 1.060 35 W CA -0.420 56.559 57.345 -0.611 0.000 1.221 35 W CB 1.556 30.139 29.460 -1.462 0.000 1.281 35 W HN 0.294 nan 8.180 nan 0.000 0.456 36 S N 1.813 117.521 115.700 0.015 0.000 2.568 36 S HA 0.576 5.046 4.470 0.001 0.000 0.302 36 S C -1.576 173.126 174.600 0.171 0.000 1.082 36 S CA -0.744 57.636 58.200 0.299 0.000 1.009 36 S CB 1.265 64.586 63.200 0.203 0.000 1.069 36 S HN 0.405 nan 8.310 nan 0.000 0.500 37 W N 1.743 123.346 121.300 0.505 0.000 2.683 37 W HA 0.711 5.371 4.660 0.001 0.000 0.329 37 W C -0.748 175.946 176.519 0.291 0.000 1.037 37 W CA -0.390 57.195 57.345 0.400 0.000 1.232 37 W CB 0.953 30.668 29.460 0.424 0.000 1.390 37 W HN 0.366 nan 8.180 nan 0.000 0.465 38 I N 3.867 124.684 120.570 0.412 0.000 2.686 38 I HA 0.555 4.725 4.170 0.001 0.000 0.295 38 I C -0.235 176.077 176.117 0.325 0.000 1.114 38 I CA -1.330 60.098 61.300 0.213 0.000 1.038 38 I CB 2.271 40.241 38.000 -0.049 0.000 1.238 38 I HN 0.452 nan 8.210 nan 0.000 0.420 39 R N 3.924 124.518 120.500 0.157 0.000 2.888 39 R HA 0.713 5.054 4.340 0.001 0.000 0.264 39 R C -1.432 174.899 176.300 0.052 0.000 1.045 39 R CA -0.956 55.129 56.100 -0.024 0.000 0.962 39 R CB 2.069 32.041 30.300 -0.548 0.000 1.210 39 R HN 0.585 nan 8.270 nan 0.000 0.479 40 Q N 1.298 121.112 119.800 0.024 0.000 2.275 40 Q HA 0.195 4.535 4.340 0.001 0.000 0.266 40 Q C -1.658 174.368 176.000 0.043 0.000 1.002 40 Q CA -0.816 55.032 55.803 0.075 0.000 0.761 40 Q CB 1.409 30.234 28.738 0.146 0.000 1.255 40 Q HN 0.770 nan 8.270 nan 0.000 0.446 41 H N 5.357 124.417 119.070 -0.018 0.000 2.610 41 H HA 0.215 4.772 4.556 0.000 0.000 0.336 41 H C -1.765 173.577 175.328 0.023 0.000 1.087 41 H CA -0.861 55.188 56.048 0.002 0.000 1.405 41 H CB 1.132 30.903 29.762 0.015 0.000 1.460 41 H HN 0.535 nan 8.280 nan 0.000 0.538 42 P HA -0.282 nan 4.420 nan 0.000 0.225 42 P C 0.847 178.110 177.300 -0.061 0.000 0.810 42 P CA 2.794 65.760 63.100 -0.224 0.000 1.060 42 P CB -0.212 31.281 31.700 -0.345 0.000 0.728 43 G N -1.489 107.309 108.800 -0.004 0.000 3.327 43 G HA2 0.019 3.980 3.960 0.001 0.000 0.240 43 G HA3 0.019 3.980 3.960 0.001 0.000 0.240 43 G C 0.347 175.288 174.900 0.069 0.000 1.222 43 G CA 0.007 45.132 45.100 0.042 0.000 0.871 43 G HN 0.227 nan 8.290 nan 0.000 0.525 44 K N -0.421 120.030 120.400 0.086 0.000 2.313 44 K HA 0.563 4.884 4.320 0.001 0.000 0.235 44 K C 0.498 177.139 176.600 0.067 0.000 1.035 44 K CA -0.698 55.645 56.287 0.094 0.000 0.868 44 K CB 1.367 33.951 32.500 0.140 0.000 1.232 44 K HN 0.038 nan 8.250 nan 0.000 0.459 45 G N 0.199 109.036 108.800 0.061 0.000 2.535 45 G HA2 0.355 4.315 3.960 0.001 0.000 0.282 45 G HA3 0.355 4.315 3.960 0.001 0.000 0.282 45 G C -0.240 174.690 174.900 0.050 0.000 1.350 45 G CA -0.793 44.334 45.100 0.044 0.000 1.039 45 G HN 0.331 nan 8.290 nan 0.000 0.509 46 L N 0.271 121.511 121.223 0.028 0.000 2.410 46 L HA 0.256 4.596 4.340 0.001 0.000 0.273 46 L C 0.472 177.370 176.870 0.047 0.000 1.144 46 L CA 0.157 55.011 54.840 0.023 0.000 0.863 46 L CB 0.763 42.806 42.059 -0.028 0.000 1.140 46 L HN 0.568 nan 8.230 nan 0.000 0.463 47 E N 3.167 123.406 120.200 0.066 0.000 2.199 47 E HA 0.191 4.541 4.350 0.001 0.000 0.265 47 E C -1.322 175.371 176.600 0.155 0.000 0.882 47 E CA -0.805 55.668 56.400 0.122 0.000 0.759 47 E CB 0.991 30.763 29.700 0.120 0.000 1.148 47 E HN 0.367 nan 8.360 nan 0.000 0.412 48 W N 4.474 125.874 121.300 0.168 0.000 2.223 48 W HA 0.076 4.735 4.660 -0.001 0.000 0.334 48 W C 0.862 177.505 176.519 0.207 0.000 1.334 48 W CA -0.158 57.309 57.345 0.204 0.000 1.246 48 W CB 0.490 30.065 29.460 0.191 0.000 1.184 48 W HN 0.651 nan 8.180 nan 0.000 0.563 49 I N 2.273 123.211 120.570 0.613 0.000 2.726 49 I HA 0.389 4.559 4.170 0.001 0.000 0.243 49 I C 1.389 177.824 176.117 0.530 0.000 1.082 49 I CA 0.787 62.374 61.300 0.480 0.000 1.447 49 I CB -0.251 38.026 38.000 0.462 0.000 1.250 49 I HN 0.512 nan 8.210 nan 0.000 0.453 50 G N -0.742 108.494 108.800 0.728 0.000 2.322 50 G HA2 0.393 4.354 3.960 0.001 0.000 0.295 50 G HA3 0.393 4.354 3.960 0.001 0.000 0.295 50 G C -2.093 173.227 174.900 0.700 0.000 1.369 50 G CA -0.496 44.956 45.100 0.587 0.000 0.821 50 G HN 0.144 nan 8.290 nan 0.000 0.536 51 Y N -1.475 119.044 120.300 0.364 0.000 2.588 51 Y HA 0.876 5.427 4.550 0.001 0.000 0.343 51 Y C -0.947 175.124 175.900 0.285 0.000 1.065 51 Y CA -1.717 56.565 58.100 0.303 0.000 1.038 51 Y CB 1.990 40.507 38.460 0.096 0.000 1.297 51 Y HN 0.762 nan 8.280 nan 0.000 0.467 52 I N 2.231 123.119 120.570 0.530 0.000 2.619 52 I HA 0.439 4.610 4.170 0.001 0.000 0.292 52 I C -1.836 174.652 176.117 0.619 0.000 1.100 52 I CA -1.063 60.522 61.300 0.475 0.000 1.043 52 I CB 1.833 40.084 38.000 0.418 0.000 1.239 52 I HN 0.833 nan 8.210 nan 0.000 0.420 53 Y N 6.200 126.794 120.300 0.490 0.000 2.320 53 Y HA 0.233 4.783 4.550 0.001 0.000 0.324 53 Y C 1.655 177.755 175.900 0.332 0.000 1.190 53 Y CA -0.128 58.260 58.100 0.481 0.000 1.215 53 Y CB 0.771 39.496 38.460 0.442 0.000 1.221 53 Y HN 0.651 nan 8.280 nan 0.000 0.486 54 H N 0.974 119.921 119.070 -0.205 0.000 2.421 54 H HA -0.116 4.440 4.556 0.001 0.000 0.298 54 H C 1.614 176.948 175.328 0.011 0.000 1.087 54 H CA 1.642 57.637 56.048 -0.087 0.000 1.330 54 H CB -0.533 29.129 29.762 -0.166 0.000 1.388 54 H HN 0.592 nan 8.280 nan 0.000 0.526 55 S N -0.295 115.007 115.700 -0.663 0.000 2.419 55 S HA 0.076 4.547 4.470 0.001 0.000 0.233 55 S C 1.923 176.513 174.600 -0.016 0.000 1.016 55 S CA 1.339 59.371 58.200 -0.281 0.000 0.974 55 S CB -0.297 62.848 63.200 -0.092 0.000 0.786 55 S HN 0.869 nan 8.310 nan 0.000 0.492 56 G N 0.658 109.505 108.800 0.078 0.000 2.813 56 G HA2 -0.145 3.815 3.960 0.001 0.000 0.194 56 G HA3 -0.145 3.815 3.960 0.001 0.000 0.194 56 G C -0.349 174.605 174.900 0.089 0.000 1.010 56 G CA -0.351 44.802 45.100 0.089 0.000 0.771 56 G HN 0.407 nan 8.290 nan 0.000 0.485 57 N N 2.413 121.182 118.700 0.115 0.000 2.357 57 N HA 0.351 5.091 4.740 0.001 0.000 0.257 57 N C 0.342 175.843 175.510 -0.015 0.000 1.250 57 N CA 1.578 54.635 53.050 0.012 0.000 0.862 57 N CB 0.920 39.473 38.487 0.111 0.000 1.066 57 N HN 0.727 nan 8.380 nan 0.000 0.468 58 T N -0.642 113.679 114.554 -0.388 0.000 2.893 58 T HA 0.608 4.959 4.350 0.001 0.000 0.293 58 T C -1.022 173.047 174.700 -1.052 0.000 1.027 58 T CA -0.762 61.030 62.100 -0.513 0.000 0.988 58 T CB 0.885 69.394 68.868 -0.598 0.000 1.043 58 T HN 0.271 nan 8.240 nan 0.000 0.461 59 Y N 1.078 120.827 120.300 -0.917 0.000 2.329 59 Y HA 0.598 5.149 4.550 0.002 0.000 0.328 59 Y C -1.123 174.364 175.900 -0.688 0.000 0.992 59 Y CA -1.235 56.282 58.100 -0.970 0.000 1.151 59 Y CB 1.359 38.853 38.460 -1.610 0.000 1.150 59 Y HN 0.631 nan 8.280 nan 0.000 0.450 60 Y N 0.922 121.101 120.300 -0.202 0.000 2.468 60 Y HA 0.290 4.840 4.550 0.001 0.000 0.342 60 Y C 0.291 176.156 175.900 -0.059 0.000 1.021 60 Y CA -2.326 55.726 58.100 -0.081 0.000 1.079 60 Y CB 1.175 39.614 38.460 -0.035 0.000 1.226 60 Y HN 0.538 nan 8.280 nan 0.000 0.460 61 N N 4.013 122.836 118.700 0.204 0.000 2.414 61 N HA -0.000 4.741 4.740 0.001 0.000 0.268 61 N C -1.972 173.608 175.510 0.117 0.000 1.286 61 N CA -1.066 52.073 53.050 0.148 0.000 0.896 61 N CB 1.006 39.623 38.487 0.216 0.000 1.093 61 N HN 0.305 nan 8.380 nan 0.000 0.480 62 P HA -0.157 nan 4.420 nan 0.000 0.217 62 P C 1.158 178.491 177.300 0.055 0.000 1.148 62 P CA 1.455 64.589 63.100 0.057 0.000 0.828 62 P CB 0.055 31.775 31.700 0.034 0.000 0.783 63 S N -1.893 113.843 115.700 0.061 0.000 2.515 63 S HA -0.000 4.470 4.470 0.001 0.000 0.231 63 S C 1.557 176.184 174.600 0.045 0.000 0.987 63 S CA 0.759 58.989 58.200 0.050 0.000 0.936 63 S CB -1.054 62.178 63.200 0.054 0.000 0.766 63 S HN 0.122 nan 8.310 nan 0.000 0.528 64 L N 0.598 121.854 121.223 0.054 0.000 2.749 64 L HA 0.280 4.621 4.340 0.001 0.000 0.242 64 L C 2.273 179.136 176.870 -0.012 0.000 1.103 64 L CA 0.139 54.996 54.840 0.028 0.000 0.906 64 L CB -0.096 41.994 42.059 0.051 0.000 1.228 64 L HN 0.307 nan 8.230 nan 0.000 0.517 65 K N 0.877 121.293 120.400 0.026 0.000 2.113 65 K HA -0.205 4.116 4.320 0.001 0.000 0.208 65 K C 2.064 178.654 176.600 -0.016 0.000 1.047 65 K CA 1.958 58.266 56.287 0.035 0.000 0.928 65 K CB -0.576 32.025 32.500 0.167 0.000 0.716 65 K HN 0.299 nan 8.250 nan 0.000 0.446 66 S N 0.990 116.688 115.700 -0.003 0.000 2.399 66 S HA -0.095 4.376 4.470 0.001 0.000 0.231 66 S C 1.870 176.446 174.600 -0.040 0.000 1.022 66 S CA 0.681 58.875 58.200 -0.010 0.000 0.983 66 S CB -0.227 62.972 63.200 -0.002 0.000 0.803 66 S HN 0.435 nan 8.310 nan 0.000 0.480 67 R N -0.127 120.335 120.500 -0.062 0.000 2.334 67 R HA 0.427 4.768 4.340 0.001 0.000 0.216 67 R C 0.031 176.252 176.300 -0.132 0.000 0.905 67 R CA -0.082 55.974 56.100 -0.074 0.000 1.064 67 R CB 0.220 30.491 30.300 -0.049 0.000 1.046 67 R HN 0.378 nan 8.270 nan 0.000 0.508 68 I N 1.106 121.539 120.570 -0.229 0.000 2.412 68 I HA 0.451 4.622 4.170 0.001 0.000 0.296 68 I C -1.244 174.587 176.117 -0.477 0.000 0.987 68 I CA -0.622 60.446 61.300 -0.386 0.000 1.180 68 I CB 1.648 39.320 38.000 -0.547 0.000 1.340 68 I HN -0.067 nan 8.210 nan 0.000 0.455 69 A N 8.549 131.188 122.820 -0.302 0.000 2.375 69 A HA 0.714 5.035 4.320 0.001 0.000 0.295 69 A C -0.970 176.607 177.584 -0.011 0.000 1.066 69 A CA -0.629 51.337 52.037 -0.118 0.000 0.722 69 A CB 1.320 20.303 19.000 -0.029 0.000 1.206 69 A HN 0.752 nan 8.150 nan 0.000 0.435 70 M N 1.812 121.534 119.600 0.204 0.000 2.537 70 M HA 0.621 5.102 4.480 0.001 0.000 0.324 70 M C 0.248 176.721 176.300 0.288 0.000 1.187 70 M CA -0.391 55.091 55.300 0.303 0.000 0.993 70 M CB 2.330 35.250 32.600 0.534 0.000 1.666 70 M HN 0.888 nan 8.290 nan 0.000 0.461 71 S N 0.651 116.527 115.700 0.293 0.000 2.588 71 S HA 0.879 5.350 4.470 0.001 0.000 0.275 71 S C -1.180 173.593 174.600 0.288 0.000 1.130 71 S CA -0.860 57.481 58.200 0.235 0.000 0.855 71 S CB 1.874 65.164 63.200 0.151 0.000 1.116 71 S HN 0.453 nan 8.310 nan 0.000 0.472 72 V N 1.269 121.310 119.914 0.212 0.000 2.823 72 V HA 0.638 4.759 4.120 0.001 0.000 0.312 72 V C -1.291 174.867 176.094 0.107 0.000 1.072 72 V CA -0.575 61.833 62.300 0.181 0.000 0.937 72 V CB 1.983 33.894 31.823 0.145 0.000 1.013 72 V HN 1.034 nan 8.190 nan 0.000 0.430 73 D N 1.829 122.271 120.400 0.070 0.000 2.420 73 D HA 0.270 4.911 4.640 0.001 0.000 0.255 73 D C 0.851 177.152 176.300 0.002 0.000 1.185 73 D CA -0.204 53.818 54.000 0.037 0.000 0.904 73 D CB 2.005 42.823 40.800 0.030 0.000 1.102 73 D HN 0.508 nan 8.370 nan 0.000 0.534 74 T N 0.770 115.328 114.554 0.008 0.000 2.833 74 T HA -0.131 4.219 4.350 0.001 0.000 0.269 74 T C 1.874 176.561 174.700 -0.022 0.000 1.054 74 T CA 1.889 63.978 62.100 -0.017 0.000 1.135 74 T CB 0.198 69.076 68.868 0.018 0.000 0.869 74 T HN 0.504 nan 8.240 nan 0.000 0.466 75 S N 1.345 117.042 115.700 -0.006 0.000 2.406 75 S HA 0.005 4.476 4.470 0.001 0.000 0.228 75 S C 1.693 176.284 174.600 -0.016 0.000 1.020 75 S CA 0.643 58.839 58.200 -0.008 0.000 0.965 75 S CB -0.190 63.011 63.200 0.001 0.000 0.798 75 S HN 0.583 nan 8.310 nan 0.000 0.488 76 E N 0.772 120.961 120.200 -0.018 0.000 2.472 76 E HA 0.179 4.530 4.350 0.001 0.000 0.196 76 E C -0.273 176.302 176.600 -0.042 0.000 1.033 76 E CA -0.189 56.196 56.400 -0.024 0.000 0.886 76 E CB -0.111 29.579 29.700 -0.016 0.000 0.944 76 E HN 0.469 nan 8.360 nan 0.000 0.492 77 N N 1.753 120.418 118.700 -0.059 0.000 2.756 77 N HA -0.168 4.572 4.740 0.001 0.000 0.248 77 N C -1.276 174.167 175.510 -0.111 0.000 1.062 77 N CA 1.103 54.091 53.050 -0.102 0.000 0.696 77 N CB -0.951 37.480 38.487 -0.093 0.000 0.946 77 N HN 0.329 nan 8.380 nan 0.000 0.548 78 K N -0.622 119.734 120.400 -0.073 0.000 2.482 78 K HA 0.698 5.019 4.320 0.001 0.000 0.257 78 K C -0.635 176.008 176.600 0.072 0.000 0.969 78 K CA -1.032 55.228 56.287 -0.046 0.000 0.842 78 K CB 1.450 33.922 32.500 -0.046 0.000 1.359 78 K HN 0.068 nan 8.250 nan 0.000 0.441 79 F N -1.328 118.600 119.950 -0.037 0.000 2.588 79 F HA 0.778 5.306 4.527 0.001 0.000 0.314 79 F C -1.007 174.990 175.800 0.329 0.000 1.069 79 F CA -0.748 57.317 58.000 0.108 0.000 0.931 79 F CB 2.365 41.426 39.000 0.102 0.000 1.260 79 F HN 0.510 nan 8.300 nan 0.000 0.465 80 S N 1.663 117.630 115.700 0.445 0.000 2.661 80 S HA 0.790 5.261 4.470 0.001 0.000 0.285 80 S C -1.909 172.825 174.600 0.224 0.000 1.138 80 S CA -0.716 57.656 58.200 0.287 0.000 0.855 80 S CB 2.094 65.355 63.200 0.102 0.000 1.136 80 S HN 0.861 nan 8.310 nan 0.000 0.484 81 L N 1.664 122.752 121.223 -0.225 0.000 2.408 81 L HA 0.664 5.004 4.340 0.001 0.000 0.268 81 L C -1.318 175.358 176.870 -0.323 0.000 0.986 81 L CA -0.283 54.301 54.840 -0.427 0.000 0.820 81 L CB 1.451 42.815 42.059 -1.158 0.000 1.303 81 L HN 0.610 nan 8.230 nan 0.000 0.411 82 R N 5.054 125.426 120.500 -0.214 0.000 2.439 82 R HA 0.589 4.929 4.340 0.001 0.000 0.310 82 R C -1.625 174.564 176.300 -0.185 0.000 0.955 82 R CA -0.906 55.083 56.100 -0.185 0.000 0.853 82 R CB 2.028 32.261 30.300 -0.112 0.000 1.171 82 R HN 0.585 nan 8.270 nan 0.000 0.449 83 L N 3.698 124.809 121.223 -0.187 0.000 2.318 83 L HA 0.354 4.695 4.340 0.001 0.000 0.277 83 L C -0.717 176.091 176.870 -0.103 0.000 1.008 83 L CA -0.297 54.459 54.840 -0.141 0.000 0.846 83 L CB 1.075 43.060 42.059 -0.123 0.000 1.220 83 L HN 0.494 nan 8.230 nan 0.000 0.423 84 N N 2.149 120.799 118.700 -0.083 0.000 2.424 84 N HA 0.348 5.089 4.740 0.001 0.000 0.257 84 N C 0.147 175.633 175.510 -0.040 0.000 1.250 84 N CA 0.009 53.023 53.050 -0.059 0.000 0.946 84 N CB 0.612 39.069 38.487 -0.050 0.000 1.175 84 N HN 0.639 nan 8.380 nan 0.000 0.477 85 S N -1.136 114.546 115.700 -0.030 0.000 3.559 85 S HA -0.136 4.335 4.470 0.001 0.000 0.369 85 S C 0.140 174.734 174.600 -0.010 0.000 0.987 85 S CA 0.324 58.513 58.200 -0.017 0.000 1.187 85 S CB -2.141 61.050 63.200 -0.015 0.000 0.914 85 S HN 0.523 nan 8.310 nan 0.000 0.480 86 V N -0.534 119.374 119.914 -0.010 0.000 2.963 86 V HA 0.774 4.894 4.120 0.001 0.000 0.306 86 V C 0.776 176.881 176.094 0.019 0.000 1.077 86 V CA 0.215 62.518 62.300 0.005 0.000 1.124 86 V CB 1.336 33.159 31.823 -0.000 0.000 0.987 86 V HN 0.742 nan 8.190 nan 0.000 0.487 87 T N 0.033 114.606 114.554 0.032 0.000 2.858 87 T HA 0.740 5.091 4.350 0.001 0.000 0.285 87 T C 1.064 175.804 174.700 0.066 0.000 1.052 87 T CA -0.264 61.860 62.100 0.040 0.000 1.009 87 T CB 1.510 70.395 68.868 0.027 0.000 1.241 87 T HN 1.381 nan 8.240 nan 0.000 0.542 88 A N 0.126 122.991 122.820 0.075 0.000 2.076 88 A HA 0.238 4.559 4.320 0.001 0.000 0.220 88 A C 2.450 180.120 177.584 0.143 0.000 1.160 88 A CA 1.878 53.985 52.037 0.116 0.000 0.653 88 A CB -1.515 17.552 19.000 0.111 0.000 0.801 88 A HN 1.320 nan 8.150 nan 0.000 0.455 89 A N -0.338 122.516 122.820 0.056 0.000 2.121 89 A HA -0.099 4.222 4.320 0.001 0.000 0.218 89 A C 1.422 178.997 177.584 -0.016 0.000 1.154 89 A CA 1.434 53.428 52.037 -0.071 0.000 0.679 89 A CB -0.279 18.659 19.000 -0.104 0.000 0.795 89 A HN 0.485 nan 8.150 nan 0.000 0.458 90 D N -0.208 120.255 120.400 0.105 0.000 2.340 90 D HA 0.019 4.659 4.640 0.001 0.000 0.220 90 D C -0.060 176.427 176.300 0.311 0.000 1.039 90 D CA 0.387 54.505 54.000 0.197 0.000 0.866 90 D CB -0.107 40.792 40.800 0.165 0.000 0.913 90 D HN 0.190 nan 8.370 nan 0.000 0.523 91 T N 1.639 116.369 114.554 0.294 0.000 2.829 91 T HA 0.396 4.747 4.350 0.001 0.000 0.293 91 T C 0.210 175.084 174.700 0.289 0.000 0.970 91 T CA 0.072 62.339 62.100 0.278 0.000 1.168 91 T CB 0.763 69.760 68.868 0.215 0.000 0.911 91 T HN 0.145 nan 8.240 nan 0.000 0.535 92 A N 3.226 126.182 122.820 0.228 0.000 2.544 92 A HA 0.599 4.919 4.320 0.001 0.000 0.291 92 A C -1.034 176.568 177.584 0.031 0.000 1.055 92 A CA -0.803 51.260 52.037 0.043 0.000 0.651 92 A CB 0.877 19.771 19.000 -0.176 0.000 1.296 92 A HN 0.546 nan 8.150 nan 0.000 0.431 93 V N 1.280 121.137 119.914 -0.095 0.000 2.461 93 V HA 0.376 4.496 4.120 0.001 0.000 0.275 93 V C -1.051 174.849 176.094 -0.323 0.000 1.047 93 V CA 0.142 62.345 62.300 -0.161 0.000 0.955 93 V CB 0.362 32.043 31.823 -0.237 0.000 0.988 93 V HN 0.641 nan 8.190 nan 0.000 0.471 94 Y N 4.613 124.802 120.300 -0.186 0.000 2.331 94 Y HA 0.567 5.118 4.550 0.002 0.000 0.338 94 Y C -0.302 175.587 175.900 -0.017 0.000 0.976 94 Y CA -0.563 57.551 58.100 0.024 0.000 1.137 94 Y CB 1.176 39.708 38.460 0.119 0.000 1.172 94 Y HN 0.535 nan 8.280 nan 0.000 0.478 95 Y N 2.097 122.658 120.300 0.435 0.000 2.377 95 Y HA 0.499 5.051 4.550 0.003 0.000 0.339 95 Y C 0.281 176.296 175.900 0.192 0.000 1.011 95 Y CA -1.330 56.974 58.100 0.341 0.000 1.093 95 Y CB 1.150 39.856 38.460 0.410 0.000 1.201 95 Y HN 0.696 nan 8.280 nan 0.000 0.455 96 c N 1.060 119.653 118.600 -0.012 0.000 2.364 96 c HA 1.010 5.580 4.570 0.001 0.000 0.356 96 c C 0.064 174.051 174.090 -0.172 0.000 1.201 96 c CA -0.585 55.447 56.329 -0.496 0.000 2.227 96 c CB 0.137 41.967 42.510 -1.133 0.000 2.387 96 c HN 1.037 nan 8.230 nan 0.000 0.546 97 A N 2.468 125.154 122.820 -0.223 0.000 2.606 97 A HA 0.822 5.142 4.320 0.001 0.000 0.293 97 A C -0.941 176.461 177.584 -0.304 0.000 1.082 97 A CA -0.694 51.062 52.037 -0.469 0.000 0.685 97 A CB 1.179 19.424 19.000 -1.258 0.000 1.284 97 A HN 1.044 nan 8.150 nan 0.000 0.408 98 R N 0.873 121.140 120.500 -0.388 0.000 2.294 98 R HA 0.577 4.918 4.340 0.001 0.000 0.319 98 R C -1.652 174.399 176.300 -0.415 0.000 0.984 98 R CA -0.613 55.190 56.100 -0.496 0.000 0.861 98 R CB 0.992 30.964 30.300 -0.546 0.000 1.104 98 R HN 0.651 nan 8.270 nan 0.000 0.451 99 L N 5.186 126.186 121.223 -0.372 0.000 2.287 99 L HA 0.334 4.675 4.340 0.001 0.000 0.287 99 L C -0.298 176.489 176.870 -0.138 0.000 1.022 99 L CA -0.333 54.389 54.840 -0.198 0.000 0.814 99 L CB 1.547 43.517 42.059 -0.149 0.000 1.217 99 L HN 0.741 nan 8.230 nan 0.000 0.420 100 D N 2.225 122.605 120.400 -0.034 0.000 2.319 100 D HA 0.289 4.930 4.640 0.001 0.000 0.230 100 D C 1.193 177.374 176.300 -0.198 0.000 1.094 100 D CA 0.531 54.500 54.000 -0.053 0.000 0.856 100 D CB 0.352 41.210 40.800 0.096 0.000 0.915 100 D HN 0.845 nan 8.370 nan 0.000 0.517 101 G N -0.596 108.052 108.800 -0.254 0.000 2.279 101 G HA2 -0.353 3.608 3.960 0.001 0.000 0.223 101 G HA3 -0.353 3.608 3.960 0.001 0.000 0.223 101 G C 0.687 175.338 174.900 -0.416 0.000 1.015 101 G CA 0.214 45.083 45.100 -0.385 0.000 0.621 101 G HN 0.390 nan 8.290 nan 0.000 0.506 102 Y N 0.896 121.144 120.300 -0.087 0.000 2.673 102 Y HA 0.425 4.976 4.550 0.001 0.000 0.278 102 Y C 1.738 177.632 175.900 -0.010 0.000 1.127 102 Y CA 1.093 59.167 58.100 -0.042 0.000 1.261 102 Y CB 0.611 39.047 38.460 -0.038 0.000 1.412 102 Y HN 0.529 nan 8.280 nan 0.000 0.496 103 T N -1.207 113.446 114.554 0.165 0.000 2.916 103 T HA 0.584 4.934 4.350 0.001 0.000 0.292 103 T C -0.992 173.737 174.700 0.049 0.000 1.055 103 T CA -0.757 61.412 62.100 0.115 0.000 1.009 103 T CB 1.522 70.454 68.868 0.107 0.000 1.118 103 T HN 0.025 nan 8.240 nan 0.000 0.497 104 L N 3.546 124.799 121.223 0.050 0.000 2.315 104 L HA 0.315 4.655 4.340 0.001 0.000 0.278 104 L C 0.993 177.890 176.870 0.044 0.000 1.088 104 L CA -0.605 54.173 54.840 -0.104 0.000 0.899 104 L CB 0.433 42.330 42.059 -0.271 0.000 1.277 104 L HN 0.840 nan 8.230 nan 0.000 0.431 105 D N 2.465 122.857 120.400 -0.013 0.000 2.240 105 D HA 0.008 4.648 4.640 0.001 0.000 0.206 105 D C 0.608 176.979 176.300 0.119 0.000 0.963 105 D CA 0.699 54.746 54.000 0.078 0.000 0.863 105 D CB 0.557 41.382 40.800 0.043 0.000 0.973 105 D HN 0.286 nan 8.370 nan 0.000 0.501 106 I N -0.183 120.381 120.570 -0.010 0.000 2.465 106 I HA 0.356 4.526 4.170 0.001 0.000 0.291 106 I C -1.189 174.916 176.117 -0.021 0.000 1.014 106 I CA -0.936 60.399 61.300 0.057 0.000 1.093 106 I CB 1.736 39.729 38.000 -0.010 0.000 1.267 106 I HN -0.156 nan 8.210 nan 0.000 0.431 107 W N 3.389 124.684 121.300 -0.009 0.000 2.781 107 W HA 0.684 5.344 4.660 -0.000 0.000 0.345 107 W C 0.553 177.098 176.519 0.042 0.000 1.085 107 W CA -0.420 56.928 57.345 0.006 0.000 1.198 107 W CB 1.482 30.919 29.460 -0.039 0.000 1.423 107 W HN 0.468 nan 8.180 nan 0.000 0.532 108 G N 0.572 109.551 108.800 0.298 0.000 2.588 108 G HA2 0.217 4.178 3.960 0.001 0.000 0.278 108 G HA3 0.217 4.178 3.960 0.001 0.000 0.278 108 G C 0.156 175.238 174.900 0.304 0.000 1.307 108 G CA -0.233 45.002 45.100 0.226 0.000 1.016 108 G HN 0.441 nan 8.290 nan 0.000 0.503 109 Q N -0.595 119.333 119.800 0.212 0.000 2.432 109 Q HA 0.305 4.646 4.340 0.001 0.000 0.205 109 Q C 1.236 177.377 176.000 0.234 0.000 0.945 109 Q CA 0.726 56.648 55.803 0.197 0.000 0.924 109 Q CB -0.083 28.718 28.738 0.105 0.000 1.016 109 Q HN 1.266 nan 8.270 nan 0.000 0.503 110 G N -0.369 108.541 108.800 0.183 0.000 2.721 110 G HA2 -0.109 3.852 3.960 0.001 0.000 0.686 110 G HA3 -0.109 3.852 3.960 0.001 0.000 0.686 110 G C -0.630 174.207 174.900 -0.106 0.000 1.236 110 G CA -0.211 44.760 45.100 -0.215 0.000 0.786 110 G HN 0.124 nan 8.290 nan 0.000 0.616 111 T N 1.021 115.515 114.554 -0.099 0.000 2.921 111 T HA 0.546 4.897 4.350 0.001 0.000 0.297 111 T C -0.211 174.494 174.700 0.008 0.000 1.013 111 T CA -0.378 61.712 62.100 -0.017 0.000 0.990 111 T CB 1.159 70.047 68.868 0.032 0.000 1.023 111 T HN 1.555 nan 8.240 nan 0.000 0.447 112 L N 6.437 127.652 121.223 -0.013 0.000 2.367 112 L HA 0.669 5.010 4.340 0.001 0.000 0.275 112 L C -0.931 175.957 176.870 0.030 0.000 1.129 112 L CA 0.243 55.092 54.840 0.014 0.000 0.839 112 L CB 0.709 42.749 42.059 -0.032 0.000 1.133 112 L HN 0.441 nan 8.230 nan 0.000 0.453 113 V N 4.265 124.242 119.914 0.105 0.000 2.444 113 V HA 0.471 4.592 4.120 0.001 0.000 0.294 113 V C -0.038 176.103 176.094 0.078 0.000 1.022 113 V CA -0.551 61.773 62.300 0.040 0.000 0.850 113 V CB 1.698 33.479 31.823 -0.070 0.000 0.992 113 V HN 0.856 nan 8.190 nan 0.000 0.426 114 T N 4.258 118.830 114.554 0.030 0.000 2.771 114 T HA 0.485 4.836 4.350 0.001 0.000 0.281 114 T C -0.169 174.588 174.700 0.095 0.000 0.982 114 T CA -0.355 61.784 62.100 0.066 0.000 0.978 114 T CB 1.571 70.442 68.868 0.005 0.000 0.930 114 T HN 0.336 nan 8.240 nan 0.000 0.447 115 V N 3.982 123.972 119.914 0.126 0.000 2.461 115 V HA 0.592 4.713 4.120 0.001 0.000 0.275 115 V C 0.476 176.660 176.094 0.150 0.000 1.047 115 V CA -0.192 62.176 62.300 0.113 0.000 0.955 115 V CB 1.093 32.975 31.823 0.100 0.000 0.988 115 V HN 1.021 nan 8.190 nan 0.000 0.471 116 S N 3.914 119.701 115.700 0.144 0.000 2.740 116 S HA 0.846 5.317 4.470 0.001 0.000 0.300 116 S C -0.664 174.026 174.600 0.149 0.000 1.147 116 S CA -0.505 57.828 58.200 0.222 0.000 0.871 116 S CB 2.389 65.727 63.200 0.229 0.000 1.173 116 S HN 0.692 nan 8.310 nan 0.000 0.510 117 S N 0.811 116.608 115.700 0.162 0.000 2.428 117 S HA 0.555 5.026 4.470 0.001 0.000 0.269 117 S C -1.362 173.217 174.600 -0.036 0.000 1.026 117 S CA 0.352 58.581 58.200 0.049 0.000 1.019 117 S CB 0.155 63.339 63.200 -0.026 0.000 1.191 117 S HN 1.986 nan 8.310 nan 0.000 0.429 118 S N 2.740 118.524 115.700 0.140 0.000 2.918 118 S HA -0.104 4.366 4.470 0.001 0.000 0.837 118 S C -0.259 174.502 174.600 0.269 0.000 0.719 118 S CA 0.219 58.492 58.200 0.123 0.000 1.551 118 S CB -0.811 62.395 63.200 0.009 0.000 1.093 118 S HN 0.873 nan 8.310 nan 0.000 0.622 119 T N 5.976 120.695 114.554 0.275 0.000 2.901 119 T HA 0.464 4.814 4.350 0.001 0.000 0.301 119 T C 0.156 175.019 174.700 0.271 0.000 1.012 119 T CA -0.019 62.278 62.100 0.329 0.000 1.135 119 T CB 0.948 69.940 68.868 0.207 0.000 0.936 119 T HN 0.601 nan 8.240 nan 0.000 0.539 120 K N 1.346 121.950 120.400 0.341 0.000 2.501 120 K HA 0.560 4.881 4.320 0.001 0.000 0.252 120 K C -0.121 176.617 176.600 0.229 0.000 0.934 120 K CA -0.732 55.696 56.287 0.235 0.000 0.797 120 K CB 1.745 34.349 32.500 0.174 0.000 1.270 120 K HN 0.759 nan 8.250 nan 0.000 0.431 121 G N 3.272 112.171 108.800 0.165 0.000 2.476 121 G HA2 0.406 4.367 3.960 0.001 0.000 0.269 121 G HA3 0.406 4.367 3.960 0.001 0.000 0.269 121 G C -2.490 172.405 174.900 -0.008 0.000 1.195 121 G CA -1.113 44.040 45.100 0.089 0.000 0.843 121 G HN 0.403 nan 8.290 nan 0.000 0.545 122 P HA 0.248 nan 4.420 nan 0.000 0.277 122 P C -0.356 176.881 177.300 -0.106 0.000 1.240 122 P CA -0.360 62.705 63.100 -0.059 0.000 0.798 122 P CB 1.460 33.057 31.700 -0.170 0.000 0.979 123 S N 0.372 115.988 115.700 -0.140 0.000 2.554 123 S HA 0.413 4.883 4.470 0.001 0.000 0.278 123 S C -0.043 174.202 174.600 -0.591 0.000 1.242 123 S CA -0.572 57.402 58.200 -0.377 0.000 1.051 123 S CB 0.729 63.686 63.200 -0.406 0.000 0.986 123 S HN 0.218 nan 8.310 nan 0.000 0.502 124 V N 3.884 123.385 119.914 -0.687 0.000 2.487 124 V HA 0.556 4.677 4.120 0.001 0.000 0.298 124 V C -1.214 174.516 176.094 -0.607 0.000 1.028 124 V CA -0.598 61.396 62.300 -0.510 0.000 0.860 124 V CB 0.788 32.450 31.823 -0.268 0.000 0.991 124 V HN 0.735 nan 8.190 nan 0.000 0.427 125 F N 5.552 125.518 119.950 0.027 0.000 2.532 125 F HA 0.662 5.189 4.527 0.001 0.000 0.321 125 F C -2.233 173.598 175.800 0.053 0.000 1.089 125 F CA -2.934 55.087 58.000 0.036 0.000 0.926 125 F CB 2.012 41.035 39.000 0.039 0.000 1.168 125 F HN 0.272 nan 8.300 nan 0.000 0.459 126 P HA 0.221 nan 4.420 nan 0.000 0.275 126 P C -0.873 176.537 177.300 0.183 0.000 1.227 126 P CA -0.132 63.083 63.100 0.191 0.000 0.781 126 P CB 1.170 32.965 31.700 0.158 0.000 0.906 127 L N 2.206 123.538 121.223 0.181 0.000 2.321 127 L HA 0.429 4.769 4.340 0.001 0.000 0.272 127 L C 0.904 177.842 176.870 0.114 0.000 1.050 127 L CA -0.857 54.066 54.840 0.138 0.000 0.893 127 L CB 0.641 42.787 42.059 0.144 0.000 1.272 127 L HN 0.379 nan 8.230 nan 0.000 0.435 128 A N 5.132 128.007 122.820 0.091 0.000 2.498 128 A HA 0.416 4.737 4.320 0.001 0.000 0.239 128 A C -2.094 175.518 177.584 0.047 0.000 1.068 128 A CA -0.971 51.111 52.037 0.076 0.000 0.766 128 A CB -0.449 18.590 19.000 0.065 0.000 1.003 128 A HN 0.421 nan 8.150 nan 0.000 0.497 129 P HA 0.031 nan 4.420 nan 0.000 0.256 129 P C -0.278 177.023 177.300 0.002 0.000 1.173 129 P CA 0.616 63.714 63.100 -0.002 0.000 0.768 129 P CB 0.420 32.118 31.700 -0.004 0.000 0.758 130 S N 2.579 118.276 115.700 -0.006 0.000 2.475 130 S HA 0.514 4.984 4.470 0.001 0.000 0.298 130 S C 0.280 174.874 174.600 -0.009 0.000 1.119 130 S CA -0.506 57.694 58.200 -0.001 0.000 1.085 130 S CB 0.422 63.624 63.200 0.004 0.000 1.028 130 S HN 0.404 nan 8.310 nan 0.000 0.489 136 G N 2.412 111.210 108.800 -0.004 0.000 3.127 136 G HA2 0.271 4.231 3.960 0.001 0.000 0.224 136 G HA3 0.271 4.231 3.960 0.001 0.000 0.224 136 G C 1.469 176.365 174.900 -0.006 0.000 1.025 136 G CA 0.772 45.870 45.100 -0.004 0.000 0.916 136 G HN 2.143 nan 8.290 nan 0.000 0.475 137 G N 0.163 108.960 108.800 -0.005 0.000 2.693 137 G HA2 -0.175 3.785 3.960 0.001 0.000 0.240 137 G HA3 -0.175 3.785 3.960 0.001 0.000 0.240 137 G C 0.886 175.779 174.900 -0.012 0.000 1.102 137 G CA 1.828 46.924 45.100 -0.007 0.000 0.694 137 G HN 2.416 nan 8.290 nan 0.000 0.531 138 T N -2.060 112.484 114.554 -0.017 0.000 2.908 138 T HA 0.875 5.225 4.350 0.001 0.000 0.290 138 T C -0.396 174.283 174.700 -0.036 0.000 1.034 138 T CA 0.398 62.480 62.100 -0.030 0.000 1.010 138 T CB 2.391 71.239 68.868 -0.033 0.000 1.068 138 T HN 1.800 nan 8.240 nan 0.000 0.481 139 A N 1.172 123.956 122.820 -0.060 0.000 2.365 139 A HA 0.902 5.223 4.320 0.001 0.000 0.318 139 A C -0.105 177.413 177.584 -0.110 0.000 1.091 139 A CA -0.935 51.060 52.037 -0.070 0.000 0.763 139 A CB 1.155 20.114 19.000 -0.069 0.000 1.248 139 A HN 1.471 nan 8.150 nan 0.000 0.442 140 A N 1.598 124.367 122.820 -0.085 0.000 2.305 140 A HA 0.760 5.080 4.320 0.001 0.000 0.322 140 A C -0.427 177.094 177.584 -0.106 0.000 1.187 140 A CA -0.364 51.614 52.037 -0.098 0.000 0.825 140 A CB 0.161 19.142 19.000 -0.033 0.000 1.164 140 A HN 1.886 nan 8.150 nan 0.000 0.498 141 L N 0.036 121.154 121.223 -0.174 0.000 2.341 141 L HA 1.099 5.439 4.340 0.001 0.000 0.254 141 L C 0.060 176.886 176.870 -0.074 0.000 1.040 141 L CA -0.134 54.638 54.840 -0.114 0.000 0.837 141 L CB 1.530 43.488 42.059 -0.169 0.000 1.425 141 L HN 1.169 nan 8.230 nan 0.000 0.414 142 G N -1.405 107.484 108.800 0.149 0.000 2.489 142 G HA2 0.555 4.516 3.960 0.001 0.000 0.305 142 G HA3 0.555 4.516 3.960 0.001 0.000 0.305 142 G C -2.046 173.145 174.900 0.485 0.000 1.311 142 G CA -0.402 44.935 45.100 0.396 0.000 0.813 142 G HN 0.807 nan 8.290 nan 0.000 0.480 143 c N -0.360 118.498 118.600 0.430 0.000 2.482 143 c HA 0.684 5.255 4.570 0.001 0.000 0.317 143 c C -0.399 173.808 174.090 0.195 0.000 1.197 143 c CA -0.573 55.887 56.329 0.218 0.000 1.432 143 c CB 0.688 43.208 42.510 0.017 0.000 2.062 143 c HN 0.786 nan 8.230 nan 0.000 0.471 144 L N 4.655 125.990 121.223 0.188 0.000 2.265 144 L HA 0.647 4.988 4.340 0.001 0.000 0.288 144 L C -0.517 176.435 176.870 0.138 0.000 1.058 144 L CA 0.307 55.267 54.840 0.201 0.000 0.809 144 L CB 0.952 43.172 42.059 0.269 0.000 1.179 144 L HN 0.518 nan 8.230 nan 0.000 0.429 145 V N 6.119 126.109 119.914 0.126 0.000 2.294 145 V HA 0.427 4.547 4.120 0.001 0.000 0.272 145 V C 0.115 176.335 176.094 0.209 0.000 1.027 145 V CA -0.616 61.727 62.300 0.072 0.000 0.823 145 V CB 0.702 32.531 31.823 0.010 0.000 1.030 145 V HN 0.717 nan 8.190 nan 0.000 0.457 146 K N 2.845 123.343 120.400 0.163 0.000 2.259 146 K HA 0.465 4.786 4.320 0.001 0.000 0.252 146 K C -0.840 175.878 176.600 0.197 0.000 0.936 146 K CA -0.549 55.868 56.287 0.216 0.000 0.810 146 K CB 1.137 33.809 32.500 0.286 0.000 1.143 146 K HN 0.633 nan 8.250 nan 0.000 0.427 147 D N 1.968 122.453 120.400 0.141 0.000 2.800 147 D HA -0.193 4.448 4.640 0.001 0.000 0.248 147 D C -1.299 175.073 176.300 0.119 0.000 1.091 147 D CA 1.099 55.147 54.000 0.079 0.000 0.746 147 D CB -1.510 39.344 40.800 0.089 0.000 1.062 147 D HN 0.497 nan 8.370 nan 0.000 0.431 148 Y N -1.571 118.757 120.300 0.047 0.000 2.562 148 Y HA 0.820 5.370 4.550 0.001 0.000 0.343 148 Y C -0.984 175.060 175.900 0.239 0.000 1.025 148 Y CA -1.680 56.404 58.100 -0.027 0.000 1.082 148 Y CB 1.636 39.871 38.460 -0.375 0.000 1.264 148 Y HN -0.036 nan 8.280 nan 0.000 0.478 149 F N 3.330 123.412 119.950 0.221 0.000 2.650 149 F HA 0.654 5.182 4.527 0.001 0.000 0.310 149 F C -2.957 173.096 175.800 0.421 0.000 1.112 149 F CA -2.169 56.017 58.000 0.310 0.000 0.986 149 F CB 2.429 41.528 39.000 0.165 0.000 1.285 149 F HN 0.437 nan 8.300 nan 0.000 0.440 150 P HA 0.189 nan 4.420 nan 0.000 0.293 150 P C -0.877 176.370 177.300 -0.088 0.000 1.304 150 P CA -0.223 62.389 63.100 -0.814 0.000 0.767 150 P CB 0.861 32.073 31.700 -0.813 0.000 1.247 151 E N 0.259 120.264 120.200 -0.324 0.000 2.422 151 E HA 0.132 4.482 4.350 0.001 0.000 0.260 151 E C -1.777 174.769 176.600 -0.091 0.000 1.108 151 E CA -0.706 55.586 56.400 -0.181 0.000 0.943 151 E CB -0.470 28.991 29.700 -0.397 0.000 0.961 151 E HN 0.429 nan 8.360 nan 0.000 0.443 152 P HA 0.253 nan 4.420 nan 0.000 0.287 152 P C -0.740 176.559 177.300 -0.003 0.000 1.292 152 P CA -0.597 62.487 63.100 -0.025 0.000 0.879 152 P CB 1.295 32.962 31.700 -0.055 0.000 1.214 153 V N -2.602 117.246 119.914 -0.111 0.000 2.881 153 V HA 0.889 5.009 4.120 0.001 0.000 0.316 153 V C -0.172 175.849 176.094 -0.121 0.000 1.070 153 V CA -0.658 61.524 62.300 -0.197 0.000 0.976 153 V CB 1.157 32.671 31.823 -0.516 0.000 1.038 153 V HN 0.781 nan 8.190 nan 0.000 0.446 154 T N 0.129 114.616 114.554 -0.112 0.000 2.841 154 T HA 0.811 5.161 4.350 0.001 0.000 0.283 154 T C -0.731 173.908 174.700 -0.102 0.000 1.000 154 T CA -0.663 61.388 62.100 -0.081 0.000 0.977 154 T CB 1.447 70.276 68.868 -0.064 0.000 0.979 154 T HN 0.941 nan 8.240 nan 0.000 0.446 155 V N 2.963 122.828 119.914 -0.081 0.000 2.588 155 V HA 0.797 4.918 4.120 0.001 0.000 0.304 155 V C 0.137 176.172 176.094 -0.099 0.000 1.042 155 V CA -0.753 61.471 62.300 -0.128 0.000 0.877 155 V CB 1.639 33.400 31.823 -0.104 0.000 0.996 155 V HN 1.285 nan 8.190 nan 0.000 0.425 156 S N 2.428 118.018 115.700 -0.183 0.000 2.709 156 S HA 0.841 5.312 4.470 0.001 0.000 0.302 156 S C -1.724 172.708 174.600 -0.280 0.000 1.127 156 S CA -0.818 57.330 58.200 -0.088 0.000 0.905 156 S CB 1.960 65.141 63.200 -0.032 0.000 1.151 156 S HN 0.531 nan 8.310 nan 0.000 0.510 157 W N 0.617 121.924 121.300 0.012 0.000 2.785 157 W HA 0.542 5.203 4.660 0.001 0.000 0.333 157 W C -0.321 176.221 176.519 0.038 0.000 1.062 157 W CA -0.267 57.100 57.345 0.038 0.000 1.233 157 W CB 0.963 30.454 29.460 0.052 0.000 1.413 157 W HN 0.820 nan 8.180 nan 0.000 0.489 158 N N 1.948 120.794 118.700 0.243 0.000 2.714 158 N HA -0.242 4.499 4.740 0.001 0.000 0.252 158 N C 0.191 175.747 175.510 0.077 0.000 1.014 158 N CA 1.709 54.846 53.050 0.144 0.000 0.735 158 N CB -1.634 36.951 38.487 0.162 0.000 0.924 158 N HN 0.556 nan 8.380 nan 0.000 0.540 159 S N -3.266 112.456 115.700 0.036 0.000 3.476 159 S HA -0.162 4.309 4.470 0.001 0.000 0.309 159 S C 1.384 175.999 174.600 0.024 0.000 1.222 159 S CA 1.732 59.939 58.200 0.011 0.000 0.922 159 S CB -1.581 61.623 63.200 0.005 0.000 1.023 159 S HN 1.710 nan 8.310 nan 0.000 0.591 160 G N -0.251 108.580 108.800 0.053 0.000 2.195 160 G HA2 -0.129 3.832 3.960 0.001 0.000 0.246 160 G HA3 -0.129 3.832 3.960 0.001 0.000 0.246 160 G C 0.944 175.882 174.900 0.064 0.000 0.984 160 G CA 0.950 46.085 45.100 0.057 0.000 0.633 160 G HN 1.719 nan 8.290 nan 0.000 0.525 161 A N -0.766 122.094 122.820 0.067 0.000 1.972 161 A HA 0.449 4.769 4.320 0.001 0.000 0.219 161 A C 1.316 178.944 177.584 0.073 0.000 1.169 161 A CA 1.785 53.856 52.037 0.057 0.000 0.635 161 A CB -0.024 19.004 19.000 0.047 0.000 0.810 161 A HN 1.335 nan 8.150 nan 0.000 0.446 162 L N 0.976 122.272 121.223 0.122 0.000 2.262 162 L HA 0.456 4.797 4.340 0.001 0.000 0.288 162 L C 0.910 177.837 176.870 0.096 0.000 1.035 162 L CA 0.936 55.848 54.840 0.119 0.000 0.820 162 L CB 1.222 43.399 42.059 0.197 0.000 1.204 162 L HN 0.311 nan 8.230 nan 0.000 0.424 163 T N -1.309 113.262 114.554 0.028 0.000 3.010 163 T HA 0.218 4.568 4.350 0.001 0.000 0.252 163 T C 0.761 175.421 174.700 -0.067 0.000 0.963 163 T CA 0.041 62.141 62.100 0.001 0.000 0.952 163 T CB -0.113 68.760 68.868 0.008 0.000 1.182 163 T HN 0.409 nan 8.240 nan 0.000 0.495 164 S N 1.313 116.971 115.700 -0.071 0.000 2.533 164 S HA 0.474 4.944 4.470 0.001 0.000 0.282 164 S C 1.520 176.016 174.600 -0.174 0.000 1.304 164 S CA 0.505 58.643 58.200 -0.103 0.000 1.063 164 S CB 0.275 63.434 63.200 -0.068 0.000 0.881 164 S HN 1.114 nan 8.310 nan 0.000 0.493 165 G N 1.965 110.626 108.800 -0.231 0.000 2.162 165 G HA2 -0.241 3.719 3.960 0.001 0.000 0.260 165 G HA3 -0.241 3.719 3.960 0.001 0.000 0.260 165 G C 0.126 174.717 174.900 -0.514 0.000 0.976 165 G CA 0.097 44.996 45.100 -0.336 0.000 0.655 165 G HN 0.693 nan 8.290 nan 0.000 0.533 166 V N 0.776 120.420 119.914 -0.451 0.000 2.530 166 V HA 0.520 4.641 4.120 0.001 0.000 0.282 166 V C 0.295 176.095 176.094 -0.491 0.000 1.048 166 V CA -0.227 61.834 62.300 -0.399 0.000 0.997 166 V CB 1.155 32.872 31.823 -0.176 0.000 0.987 166 V HN 0.421 nan 8.190 nan 0.000 0.477 167 H N 1.550 120.531 119.070 -0.148 0.000 2.800 167 H HA 0.440 4.996 4.556 0.001 0.000 0.322 167 H C -0.355 174.810 175.328 -0.271 0.000 0.979 167 H CA -0.467 55.413 56.048 -0.279 0.000 1.277 167 H CB 1.415 30.915 29.762 -0.437 0.000 1.484 167 H HN 0.605 nan 8.280 nan 0.000 0.512 168 T N 4.466 118.970 114.554 -0.084 0.000 2.743 168 T HA 0.237 4.587 4.350 0.001 0.000 0.292 168 T C -0.092 174.560 174.700 -0.079 0.000 0.972 168 T CA -0.573 61.533 62.100 0.011 0.000 0.967 168 T CB 0.118 69.034 68.868 0.081 0.000 0.926 168 T HN 0.225 nan 8.240 nan 0.000 0.459 169 F N 3.701 123.723 119.950 0.119 0.000 2.410 169 F HA 0.370 4.898 4.527 0.001 0.000 0.334 169 F C -1.606 174.245 175.800 0.085 0.000 1.134 169 F CA -2.270 55.784 58.000 0.091 0.000 1.227 169 F CB 0.075 39.125 39.000 0.085 0.000 1.194 169 F HN 0.340 nan 8.300 nan 0.000 0.571 170 P HA 0.130 nan 4.420 nan 0.000 0.268 170 P C -0.914 176.507 177.300 0.202 0.000 1.205 170 P CA -0.300 62.905 63.100 0.175 0.000 0.771 170 P CB 0.394 32.176 31.700 0.137 0.000 0.858 171 A N 2.910 125.835 122.820 0.176 0.000 2.483 171 A HA 0.321 4.642 4.320 0.001 0.000 0.238 171 A C -0.092 177.632 177.584 0.233 0.000 1.070 171 A CA 0.016 52.184 52.037 0.219 0.000 0.770 171 A CB -0.040 19.065 19.000 0.175 0.000 1.008 171 A HN 0.388 nan 8.150 nan 0.000 0.497 172 V N 2.903 122.953 119.914 0.228 0.000 2.555 172 V HA 0.312 4.433 4.120 0.001 0.000 0.302 172 V C -0.270 175.896 176.094 0.120 0.000 1.038 172 V CA -0.658 61.739 62.300 0.163 0.000 0.887 172 V CB 1.492 33.362 31.823 0.078 0.000 0.991 172 V HN 0.817 nan 8.190 nan 0.000 0.434 173 L N 5.257 126.485 121.223 0.008 0.000 2.315 173 L HA 0.372 4.713 4.340 0.001 0.000 0.283 173 L C 0.326 177.087 176.870 -0.181 0.000 1.089 173 L CA 0.598 55.253 54.840 -0.309 0.000 0.833 173 L CB 0.628 42.489 42.059 -0.331 0.000 1.170 173 L HN 0.720 nan 8.230 nan 0.000 0.442 174 Q N 2.032 121.713 119.800 -0.199 0.000 2.317 174 Q HA 0.191 4.531 4.340 0.001 0.000 0.229 174 Q C 1.311 177.237 176.000 -0.123 0.000 0.984 174 Q CA 0.332 56.063 55.803 -0.119 0.000 0.911 174 Q CB 0.851 29.533 28.738 -0.094 0.000 1.217 174 Q HN 0.829 nan 8.270 nan 0.000 0.501 175 S N -0.561 115.089 115.700 -0.083 0.000 2.442 175 S HA -0.179 4.292 4.470 0.001 0.000 0.236 175 S C 1.717 176.265 174.600 -0.087 0.000 1.007 175 S CA 1.258 59.413 58.200 -0.076 0.000 0.965 175 S CB -0.358 62.811 63.200 -0.052 0.000 0.773 175 S HN 0.667 nan 8.310 nan 0.000 0.504 176 S N 0.666 116.311 115.700 -0.092 0.000 2.515 176 S HA 0.345 4.815 4.470 0.001 0.000 0.231 176 S C 1.702 176.217 174.600 -0.141 0.000 0.987 176 S CA 0.575 58.717 58.200 -0.096 0.000 0.936 176 S CB -0.857 62.297 63.200 -0.076 0.000 0.766 176 S HN 1.502 nan 8.310 nan 0.000 0.528 177 G N 0.363 109.054 108.800 -0.181 0.000 2.157 177 G HA2 -0.201 3.760 3.960 0.001 0.000 0.248 177 G HA3 -0.201 3.760 3.960 0.001 0.000 0.248 177 G C -0.142 174.574 174.900 -0.306 0.000 0.979 177 G CA 0.277 45.225 45.100 -0.253 0.000 0.650 177 G HN 0.540 nan 8.290 nan 0.000 0.529 178 L N -0.543 120.531 121.223 -0.248 0.000 2.330 178 L HA 0.721 5.061 4.340 0.001 0.000 0.271 178 L C 0.372 177.036 176.870 -0.342 0.000 1.013 178 L CA -1.590 53.130 54.840 -0.200 0.000 0.816 178 L CB 1.159 43.163 42.059 -0.091 0.000 1.287 178 L HN 0.069 nan 8.230 nan 0.000 0.435 179 Y N 0.032 120.127 120.300 -0.343 0.000 2.354 179 Y HA 0.471 5.022 4.550 0.001 0.000 0.322 179 Y C 0.504 176.118 175.900 -0.475 0.000 1.253 179 Y CA 0.053 57.842 58.100 -0.518 0.000 1.272 179 Y CB 1.891 39.779 38.460 -0.953 0.000 1.255 179 Y HN 0.455 nan 8.280 nan 0.000 0.500 180 S N 2.074 117.779 115.700 0.008 0.000 2.546 180 S HA 0.811 5.281 4.470 0.001 0.000 0.274 180 S C -1.843 172.898 174.600 0.235 0.000 1.121 180 S CA -0.641 57.650 58.200 0.152 0.000 0.887 180 S CB 0.678 63.939 63.200 0.102 0.000 1.094 180 S HN 0.568 nan 8.310 nan 0.000 0.474 181 L N 0.753 122.150 121.223 0.291 0.000 2.568 181 L HA 0.896 5.237 4.340 0.001 0.000 0.257 181 L C -0.752 176.256 176.870 0.230 0.000 1.024 181 L CA -0.525 54.468 54.840 0.254 0.000 0.854 181 L CB 1.491 43.722 42.059 0.287 0.000 1.460 181 L HN 0.416 nan 8.230 nan 0.000 0.409 182 S N 0.175 116.031 115.700 0.260 0.000 2.532 182 S HA 0.785 5.255 4.470 0.001 0.000 0.301 182 S C -0.789 174.062 174.600 0.418 0.000 1.083 182 S CA -0.565 57.809 58.200 0.290 0.000 1.025 182 S CB 1.637 64.969 63.200 0.219 0.000 1.056 182 S HN 0.837 nan 8.310 nan 0.000 0.494 183 S N 1.964 117.884 115.700 0.367 0.000 2.473 183 S HA 0.749 5.219 4.470 0.001 0.000 0.307 183 S C -0.589 174.295 174.600 0.474 0.000 1.094 183 S CA -0.622 57.828 58.200 0.418 0.000 1.070 183 S CB 0.391 63.843 63.200 0.421 0.000 1.019 183 S HN 0.689 nan 8.310 nan 0.000 0.480 184 V N 2.482 122.589 119.914 0.322 0.000 3.001 184 V HA 0.996 5.117 4.120 0.001 0.000 0.314 184 V C -0.683 175.311 176.094 -0.166 0.000 1.099 184 V CA -0.724 61.659 62.300 0.138 0.000 0.989 184 V CB 1.515 33.470 31.823 0.220 0.000 1.040 184 V HN 0.715 nan 8.190 nan 0.000 0.434 185 V N 2.308 121.989 119.914 -0.387 0.000 2.851 185 V HA 0.785 4.905 4.120 0.001 0.000 0.307 185 V C -0.133 175.723 176.094 -0.396 0.000 1.129 185 V CA 0.507 62.490 62.300 -0.529 0.000 0.932 185 V CB 2.662 33.910 31.823 -0.959 0.000 1.024 185 V HN 1.464 nan 8.190 nan 0.000 0.426 186 T N 3.724 118.102 114.554 -0.294 0.000 2.829 186 T HA 0.822 5.173 4.350 0.001 0.000 0.282 186 T C -0.393 174.166 174.700 -0.235 0.000 0.990 186 T CA -0.231 61.740 62.100 -0.215 0.000 1.028 186 T CB 1.367 70.167 68.868 -0.114 0.000 0.951 186 T HN 1.555 nan 8.240 nan 0.000 0.460 187 V N -0.914 118.868 119.914 -0.221 0.000 3.130 187 V HA 0.837 4.957 4.120 0.001 0.000 0.310 187 V C -3.208 172.834 176.094 -0.087 0.000 1.158 187 V CA -3.332 58.864 62.300 -0.174 0.000 1.029 187 V CB 1.600 33.245 31.823 -0.296 0.000 1.057 187 V HN 0.664 nan 8.190 nan 0.000 0.436 188 P HA 0.303 nan 4.420 nan 0.000 0.271 188 P C 0.774 178.075 177.300 0.001 0.000 1.216 188 P CA 0.222 63.316 63.100 -0.010 0.000 0.771 188 P CB 1.070 32.775 31.700 0.009 0.000 0.864 189 S N 1.782 117.479 115.700 -0.004 0.000 2.402 189 S HA -0.174 4.297 4.470 0.001 0.000 0.233 189 S C 1.851 176.465 174.600 0.023 0.000 1.030 189 S CA 1.977 60.180 58.200 0.006 0.000 1.003 189 S CB -0.825 62.377 63.200 0.002 0.000 0.813 189 S HN 0.694 nan 8.310 nan 0.000 0.477 190 S N 1.882 117.595 115.700 0.022 0.000 2.419 190 S HA -0.112 4.358 4.470 0.001 0.000 0.233 190 S C 1.869 176.493 174.600 0.041 0.000 1.016 190 S CA 1.214 59.430 58.200 0.026 0.000 0.974 190 S CB -0.617 62.594 63.200 0.018 0.000 0.786 190 S HN 0.647 nan 8.310 nan 0.000 0.492 191 S N 1.568 117.306 115.700 0.063 0.000 2.527 191 S HA 0.223 4.693 4.470 0.001 0.000 0.222 191 S C 1.702 176.382 174.600 0.132 0.000 0.985 191 S CA 0.084 58.342 58.200 0.096 0.000 0.921 191 S CB -0.742 62.547 63.200 0.150 0.000 0.772 191 S HN 0.503 nan 8.310 nan 0.000 0.529 192 L N 1.290 122.590 121.223 0.128 0.000 2.083 192 L HA -0.004 4.337 4.340 0.001 0.000 0.209 192 L C 2.925 179.853 176.870 0.097 0.000 1.083 192 L CA 1.265 56.194 54.840 0.148 0.000 0.752 192 L CB -1.230 40.885 42.059 0.094 0.000 0.899 192 L HN 0.542 nan 8.230 nan 0.000 0.433 193 G N -0.115 108.721 108.800 0.060 0.000 2.433 193 G HA2 -0.265 3.695 3.960 0.001 0.000 0.216 193 G HA3 -0.265 3.695 3.960 0.001 0.000 0.216 193 G C 1.652 176.565 174.900 0.022 0.000 1.186 193 G CA 1.441 46.563 45.100 0.037 0.000 0.779 193 G HN 0.446 nan 8.290 nan 0.000 0.543 194 T N -1.285 113.278 114.554 0.014 0.000 2.818 194 T HA 0.119 4.470 4.350 0.001 0.000 0.246 194 T C 1.315 175.981 174.700 -0.055 0.000 1.036 194 T CA 0.757 62.849 62.100 -0.013 0.000 1.160 194 T CB -0.279 68.582 68.868 -0.012 0.000 0.869 194 T HN 0.246 nan 8.240 nan 0.000 0.419 195 Q N 2.526 122.271 119.800 -0.092 0.000 2.313 195 Q HA 0.304 4.645 4.340 0.001 0.000 0.266 195 Q C -0.793 174.945 176.000 -0.436 0.000 0.989 195 Q CA 0.269 55.908 55.803 -0.274 0.000 0.890 195 Q CB 0.426 28.956 28.738 -0.348 0.000 1.200 195 Q HN 0.349 nan 8.270 nan 0.000 0.396 196 T N 4.805 119.117 114.554 -0.403 0.000 2.889 196 T HA 0.366 4.717 4.350 0.001 0.000 0.291 196 T C -0.970 173.432 174.700 -0.497 0.000 0.995 196 T CA 0.074 61.992 62.100 -0.302 0.000 1.092 196 T CB 0.192 68.985 68.868 -0.124 0.000 0.954 196 T HN 0.438 nan 8.240 nan 0.000 0.506 197 Y N 2.184 122.559 120.300 0.124 0.000 2.326 197 Y HA 0.564 5.114 4.550 0.001 0.000 0.329 197 Y C -0.032 176.032 175.900 0.275 0.000 0.973 197 Y CA -0.916 57.322 58.100 0.231 0.000 1.162 197 Y CB 1.075 39.665 38.460 0.216 0.000 1.147 197 Y HN 0.423 nan 8.280 nan 0.000 0.456 198 I N 4.035 124.831 120.570 0.376 0.000 2.466 198 I HA 0.362 4.532 4.170 0.001 0.000 0.289 198 I C -0.480 175.569 176.117 -0.114 0.000 1.026 198 I CA -0.914 60.458 61.300 0.120 0.000 1.078 198 I CB 1.338 39.362 38.000 0.041 0.000 1.249 198 I HN 0.650 nan 8.210 nan 0.000 0.429 199 c N 3.007 121.286 118.600 -0.535 0.000 2.401 199 c HA 0.582 5.152 4.570 0.001 0.000 0.365 199 c C -0.110 173.676 174.090 -0.506 0.000 1.250 199 c CA -0.750 54.955 56.329 -1.041 0.000 2.131 199 c CB -0.345 41.298 42.510 -1.445 0.000 2.445 199 c HN 0.816 nan 8.230 nan 0.000 0.550 200 N N 1.696 120.131 118.700 -0.441 0.000 2.476 200 N HA 0.558 5.298 4.740 0.001 0.000 0.257 200 N C -1.165 174.200 175.510 -0.241 0.000 0.970 200 N CA -0.493 52.405 53.050 -0.253 0.000 0.938 200 N CB 1.761 40.147 38.487 -0.168 0.000 1.144 200 N HN 0.627 nan 8.380 nan 0.000 0.500 201 V N 2.124 121.916 119.914 -0.203 0.000 2.384 201 V HA 0.405 4.525 4.120 0.001 0.000 0.287 201 V C -0.359 175.653 176.094 -0.136 0.000 1.020 201 V CA -0.728 61.462 62.300 -0.184 0.000 0.850 201 V CB 1.206 32.910 31.823 -0.198 0.000 0.987 201 V HN 0.666 nan 8.190 nan 0.000 0.436 202 N N 2.573 121.201 118.700 -0.120 0.000 2.354 202 N HA 0.353 5.093 4.740 0.001 0.000 0.287 202 N C -1.194 174.281 175.510 -0.058 0.000 1.016 202 N CA -0.526 52.475 53.050 -0.083 0.000 0.871 202 N CB 1.370 39.810 38.487 -0.078 0.000 1.299 202 N HN 0.764 nan 8.380 nan 0.000 0.482 203 H N 3.337 122.314 119.070 -0.156 0.000 2.736 203 H HA 0.367 4.923 4.556 0.001 0.000 0.271 203 H C 0.464 175.735 175.328 -0.094 0.000 1.184 203 H CA -0.458 55.495 56.048 -0.159 0.000 1.378 203 H CB 0.683 30.340 29.762 -0.175 0.000 1.428 203 H HN 0.393 nan 8.280 nan 0.000 0.500 204 K N 3.629 123.863 120.400 -0.277 0.000 2.063 204 K HA -0.054 4.267 4.320 0.001 0.000 0.208 204 K C -0.978 175.444 176.600 -0.297 0.000 1.048 204 K CA 0.982 57.131 56.287 -0.230 0.000 0.928 204 K CB -1.147 31.253 32.500 -0.167 0.000 0.713 204 K HN 0.521 nan 8.250 nan 0.000 0.442 205 P HA -0.125 nan 4.420 nan 0.000 0.216 205 P C 1.185 178.367 177.300 -0.197 0.000 1.150 205 P CA 1.631 64.516 63.100 -0.358 0.000 0.843 205 P CB -0.028 31.402 31.700 -0.450 0.000 0.787 206 S N -2.908 112.685 115.700 -0.179 0.000 2.540 206 S HA 0.111 4.582 4.470 0.001 0.000 0.218 206 S C 0.659 175.265 174.600 0.010 0.000 0.977 206 S CA -0.180 58.044 58.200 0.039 0.000 0.918 206 S CB -1.308 62.038 63.200 0.243 0.000 0.806 206 S HN 0.125 nan 8.310 nan 0.000 0.496 207 N N 0.894 119.566 118.700 -0.048 0.000 2.705 207 N HA -0.143 4.597 4.740 0.001 0.000 0.255 207 N C -1.235 174.269 175.510 -0.010 0.000 1.008 207 N CA 0.837 53.866 53.050 -0.036 0.000 0.742 207 N CB -1.096 37.373 38.487 -0.029 0.000 0.906 207 N HN 0.444 nan 8.380 nan 0.000 0.541 208 T N 1.435 115.995 114.554 0.010 0.000 2.771 208 T HA 0.416 4.766 4.350 0.001 0.000 0.281 208 T C -0.250 174.441 174.700 -0.015 0.000 0.982 208 T CA -0.341 61.769 62.100 0.015 0.000 0.978 208 T CB 1.481 70.383 68.868 0.057 0.000 0.930 208 T HN 0.115 nan 8.240 nan 0.000 0.447 209 K N 2.154 122.533 120.400 -0.035 0.000 2.443 209 K HA 0.721 5.042 4.320 0.001 0.000 0.252 209 K C -1.371 175.190 176.600 -0.066 0.000 0.933 209 K CA -0.755 55.499 56.287 -0.056 0.000 0.792 209 K CB 2.422 34.892 32.500 -0.051 0.000 1.185 209 K HN 0.285 nan 8.250 nan 0.000 0.425 210 V N 2.263 122.122 119.914 -0.091 0.000 2.638 210 V HA 0.293 4.414 4.120 0.001 0.000 0.306 210 V C -1.161 174.864 176.094 -0.115 0.000 1.052 210 V CA -0.949 61.292 62.300 -0.099 0.000 0.885 210 V CB 2.094 33.844 31.823 -0.121 0.000 0.999 210 V HN 0.716 nan 8.190 nan 0.000 0.424 211 D N 3.522 123.865 120.400 -0.095 0.000 2.392 211 D HA 0.431 5.071 4.640 0.001 0.000 0.228 211 D C -0.407 175.842 176.300 -0.085 0.000 1.074 211 D CA -0.490 53.450 54.000 -0.100 0.000 0.838 211 D CB 2.100 42.859 40.800 -0.068 0.000 1.067 211 D HN 0.337 nan 8.370 nan 0.000 0.511 212 K N 2.012 122.347 120.400 -0.108 0.000 2.307 212 K HA 0.324 4.645 4.320 0.001 0.000 0.263 212 K C -0.514 176.076 176.600 -0.017 0.000 0.973 212 K CA -0.794 55.456 56.287 -0.061 0.000 0.846 212 K CB 1.000 33.455 32.500 -0.075 0.000 1.100 212 K HN 0.080 nan 8.250 nan 0.000 0.438 213 R N 2.703 123.220 120.500 0.029 0.000 2.389 213 R HA 0.315 4.656 4.340 0.001 0.000 0.295 213 R C -1.110 175.265 176.300 0.125 0.000 1.075 213 R CA -0.225 55.924 56.100 0.081 0.000 1.005 213 R CB 0.617 30.955 30.300 0.064 0.000 0.987 213 R HN 0.384 nan 8.270 nan 0.000 0.452 214 V N 5.539 125.577 119.914 0.206 0.000 2.334 214 V HA 0.325 4.446 4.120 0.001 0.000 0.281 214 V C -0.462 175.757 176.094 0.209 0.000 1.016 214 V CA -0.553 61.881 62.300 0.224 0.000 0.832 214 V CB 1.104 33.122 31.823 0.324 0.000 0.999 214 V HN 0.857 nan 8.190 nan 0.000 0.439 215 E N 4.941 125.229 120.200 0.147 0.000 2.299 215 E HA 0.586 4.937 4.350 0.001 0.000 0.265 215 E C -2.601 174.057 176.600 0.097 0.000 0.911 215 E CA -2.061 54.413 56.400 0.124 0.000 0.789 215 E CB 1.448 31.204 29.700 0.093 0.000 1.246 215 E HN 0.378 nan 8.360 nan 0.000 0.427 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.136 63.100 0.061 0.000 0.800 216 P CB 0.000 31.732 31.700 0.054 0.000 0.726