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 1zwi_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.048 0.000 0.688 2 I N 0.692 121.246 120.570 -0.028 0.000 2.634 2 I HA 0.210 4.380 4.170 0.000 0.000 0.284 2 I C -0.055 176.044 176.117 -0.031 0.000 1.124 2 I CA -0.351 60.934 61.300 -0.025 0.000 1.417 2 I CB 0.511 38.488 38.000 -0.038 0.000 1.396 2 I HN 0.171 nan 8.210 nan 0.000 0.571 3 L N 7.176 128.391 121.223 -0.013 0.000 2.343 3 L HA 0.406 4.746 4.340 0.000 0.000 0.278 3 L C -1.029 175.842 176.870 0.002 0.000 0.996 3 L CA -0.419 54.419 54.840 -0.004 0.000 0.831 3 L CB 1.056 43.121 42.059 0.009 0.000 1.232 3 L HN 0.323 nan 8.230 nan 0.000 0.413 4 L N 4.564 125.783 121.223 -0.006 0.000 2.257 4 L HA 0.455 4.795 4.340 0.000 0.000 0.290 4 L C 0.227 177.114 176.870 0.029 0.000 1.044 4 L CA -0.061 54.777 54.840 -0.003 0.000 0.810 4 L CB 0.892 42.915 42.059 -0.060 0.000 1.193 4 L HN 0.559 nan 8.230 nan 0.000 0.425 5 T N 3.668 118.251 114.554 0.048 0.000 2.743 5 T HA 0.309 4.659 4.350 0.000 0.000 0.293 5 T C 0.304 175.054 174.700 0.083 0.000 0.945 5 T CA -0.218 61.918 62.100 0.060 0.000 1.030 5 T CB 0.868 69.770 68.868 0.057 0.000 0.912 5 T HN 0.402 nan 8.240 nan 0.000 0.483 6 Q N 2.484 122.335 119.800 0.085 0.000 2.462 6 Q HA 0.493 4.833 4.340 0.000 0.000 0.247 6 Q C -0.843 175.225 176.000 0.112 0.000 1.044 6 Q CA -0.349 55.526 55.803 0.121 0.000 0.803 6 Q CB 0.951 29.755 28.738 0.110 0.000 1.190 6 Q HN 0.621 nan 8.270 nan 0.000 0.507 7 S N 3.015 118.783 115.700 0.114 0.000 2.541 7 S HA 0.684 5.154 4.470 0.000 0.000 0.280 7 S C -2.480 172.169 174.600 0.083 0.000 1.112 7 S CA -1.291 56.961 58.200 0.086 0.000 0.925 7 S CB 1.137 64.374 63.200 0.061 0.000 1.067 7 S HN 0.457 nan 8.310 nan 0.000 0.479 8 P HA 0.281 nan 4.420 nan 0.000 0.272 8 P C 0.430 177.777 177.300 0.079 0.000 1.230 8 P CA -0.346 62.787 63.100 0.054 0.000 0.788 8 P CB 0.713 32.430 31.700 0.028 0.000 0.949 9 A N 2.082 124.940 122.820 0.064 0.000 1.968 9 A HA 0.087 4.407 4.320 0.000 0.000 0.217 9 A C 1.274 178.907 177.584 0.082 0.000 1.169 9 A CA 0.900 52.977 52.037 0.067 0.000 0.638 9 A CB -0.443 18.585 19.000 0.047 0.000 0.812 9 A HN 0.566 nan 8.150 nan 0.000 0.446 10 I N -0.713 119.901 120.570 0.073 0.000 2.608 10 I HA 0.463 4.633 4.170 0.000 0.000 0.295 10 I C -1.466 174.685 176.117 0.058 0.000 1.049 10 I CA -0.851 60.497 61.300 0.081 0.000 1.063 10 I CB 2.200 40.239 38.000 0.066 0.000 1.248 10 I HN 0.021 nan 8.210 nan 0.000 0.424 11 L N 3.827 125.085 121.223 0.058 0.000 2.381 11 L HA 0.487 4.827 4.340 0.000 0.000 0.274 11 L C -0.700 176.170 176.870 0.001 0.000 0.988 11 L CA -0.042 54.788 54.840 -0.016 0.000 0.824 11 L CB 2.046 44.031 42.059 -0.123 0.000 1.263 11 L HN 0.482 nan 8.230 nan 0.000 0.410 12 S N 3.294 118.988 115.700 -0.010 0.000 2.498 12 S HA 0.764 5.234 4.470 0.000 0.000 0.324 12 S C -0.782 173.809 174.600 -0.016 0.000 1.071 12 S CA -0.534 57.676 58.200 0.017 0.000 1.113 12 S CB 1.604 64.828 63.200 0.039 0.000 0.976 12 S HN 0.439 nan 8.310 nan 0.000 0.462 13 V N 2.815 122.717 119.914 -0.019 0.000 2.962 13 V HA 0.657 4.777 4.120 0.000 0.000 0.313 13 V C -0.355 175.721 176.094 -0.030 0.000 1.099 13 V CA -0.495 61.777 62.300 -0.046 0.000 0.971 13 V CB 2.486 34.250 31.823 -0.097 0.000 1.028 13 V HN 0.792 nan 8.190 nan 0.000 0.430 14 S N 5.588 121.266 115.700 -0.037 0.000 2.586 14 S HA 0.525 4.995 4.470 0.000 0.000 0.274 14 S C -2.541 172.030 174.600 -0.048 0.000 1.281 14 S CA -0.732 57.446 58.200 -0.037 0.000 1.035 14 S CB 1.321 64.503 63.200 -0.031 0.000 0.962 14 S HN 0.759 nan 8.310 nan 0.000 0.512 15 P HA 0.038 nan 4.420 nan 0.000 0.271 15 P C 1.126 178.398 177.300 -0.047 0.000 1.212 15 P CA 1.056 64.126 63.100 -0.049 0.000 0.788 15 P CB 0.104 31.773 31.700 -0.051 0.000 0.865 16 G N -0.432 108.342 108.800 -0.045 0.000 2.366 16 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 16 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 16 G C 0.508 175.375 174.900 -0.055 0.000 0.986 16 G CA 0.755 45.828 45.100 -0.044 0.000 0.632 16 G HN 0.658 nan 8.290 nan 0.000 0.555 17 E N 0.135 120.298 120.200 -0.063 0.000 2.416 17 E HA 0.389 4.739 4.350 0.000 0.000 0.254 17 E C 0.720 177.261 176.600 -0.098 0.000 1.241 17 E CA -0.655 55.701 56.400 -0.074 0.000 0.969 17 E CB 0.296 29.951 29.700 -0.076 0.000 0.999 17 E HN 0.392 nan 8.360 nan 0.000 0.481 18 R N 0.962 121.397 120.500 -0.108 0.000 2.474 18 R HA 0.456 4.796 4.340 0.000 0.000 0.295 18 R C -1.446 174.745 176.300 -0.181 0.000 0.980 18 R CA -0.547 55.471 56.100 -0.136 0.000 0.934 18 R CB 1.517 31.749 30.300 -0.113 0.000 1.101 18 R HN 0.287 nan 8.270 nan 0.000 0.469 19 V N 2.465 122.231 119.914 -0.246 0.000 2.876 19 V HA 0.598 4.718 4.120 0.000 0.000 0.312 19 V C -1.434 174.396 176.094 -0.440 0.000 1.085 19 V CA -0.356 61.726 62.300 -0.364 0.000 0.945 19 V CB 2.695 34.249 31.823 -0.448 0.000 1.017 19 V HN 0.906 nan 8.190 nan 0.000 0.428 20 S N 5.447 120.839 115.700 -0.513 0.000 2.614 20 S HA 0.730 5.200 4.470 0.000 0.000 0.288 20 S C -1.219 173.084 174.600 -0.495 0.000 1.137 20 S CA -0.276 57.676 58.200 -0.415 0.000 0.992 20 S CB 1.263 64.334 63.200 -0.215 0.000 1.026 20 S HN 0.535 nan 8.310 nan 0.000 0.486 21 F N 1.239 121.047 119.950 -0.236 0.000 2.450 21 F HA 0.614 5.141 4.527 0.000 0.000 0.332 21 F C 0.885 176.709 175.800 0.040 0.000 1.093 21 F CA -0.630 57.297 58.000 -0.121 0.000 1.003 21 F CB 1.499 40.387 39.000 -0.187 0.000 1.151 21 F HN 0.338 nan 8.300 nan 0.000 0.474 22 S N 1.127 117.031 115.700 0.340 0.000 2.537 22 S HA 0.603 5.073 4.470 0.000 0.000 0.301 22 S C -1.246 173.604 174.600 0.416 0.000 1.092 22 S CA -0.647 57.758 58.200 0.342 0.000 1.048 22 S CB 1.742 65.052 63.200 0.185 0.000 1.053 22 S HN 0.791 nan 8.310 nan 0.000 0.501 23 c N 3.758 122.607 118.600 0.416 0.000 2.431 23 c HA 0.650 5.220 4.570 0.000 0.000 0.321 23 c C -0.725 173.523 174.090 0.265 0.000 1.202 23 c CA -0.578 55.914 56.329 0.271 0.000 1.398 23 c CB 0.345 42.922 42.510 0.111 0.000 2.047 23 c HN 0.940 nan 8.230 nan 0.000 0.465 24 R N 3.555 124.156 120.500 0.168 0.000 2.534 24 R HA 0.713 5.053 4.340 0.000 0.000 0.301 24 R C -0.555 175.815 176.300 0.116 0.000 0.961 24 R CA -0.217 55.970 56.100 0.144 0.000 0.871 24 R CB 1.971 32.326 30.300 0.091 0.000 1.170 24 R HN 0.862 nan 8.270 nan 0.000 0.446 25 A N 1.530 124.435 122.820 0.141 0.000 2.312 25 A HA 0.302 4.622 4.320 0.000 0.000 0.326 25 A C 0.842 178.464 177.584 0.063 0.000 1.172 25 A CA -0.530 51.565 52.037 0.097 0.000 0.821 25 A CB 1.217 20.303 19.000 0.144 0.000 1.166 25 A HN 0.836 nan 8.150 nan 0.000 0.493 26 S N 0.638 116.362 115.700 0.039 0.000 2.420 26 S HA -0.139 4.331 4.470 0.000 0.000 0.237 26 S C 0.697 175.316 174.600 0.032 0.000 1.023 26 S CA 1.867 60.085 58.200 0.030 0.000 0.991 26 S CB -0.459 62.754 63.200 0.021 0.000 0.792 26 S HN 0.847 nan 8.310 nan 0.000 0.488 27 Q N -0.704 119.120 119.800 0.040 0.000 2.575 27 Q HA 0.523 4.863 4.340 0.000 0.000 0.290 27 Q C -1.026 175.008 176.000 0.057 0.000 0.963 27 Q CA -0.737 55.090 55.803 0.040 0.000 0.783 27 Q CB 1.296 30.054 28.738 0.034 0.000 1.467 27 Q HN -0.047 nan 8.270 nan 0.000 0.402 28 S N 0.854 116.584 115.700 0.050 0.000 2.544 28 S HA 0.130 4.600 4.470 0.000 0.000 0.290 28 S C 0.663 175.314 174.600 0.086 0.000 1.276 28 S CA -0.162 58.077 58.200 0.065 0.000 1.075 28 S CB -0.243 62.982 63.200 0.042 0.000 0.849 28 S HN 0.597 nan 8.310 nan 0.000 0.494 29 I N 2.552 123.207 120.570 0.141 0.000 4.050 29 I HA 0.478 4.648 4.170 0.000 0.000 0.327 29 I C 1.055 177.253 176.117 0.135 0.000 1.473 29 I CA -0.251 61.114 61.300 0.108 0.000 1.124 29 I CB -0.632 37.395 38.000 0.045 0.000 1.129 29 I HN 0.841 nan 8.210 nan 0.000 0.428 30 G N 3.087 111.990 108.800 0.172 0.000 2.543 30 G HA2 -0.377 3.583 3.960 0.000 0.000 0.286 30 G HA3 -0.377 3.583 3.960 0.000 0.000 0.286 30 G C 0.616 175.685 174.900 0.281 0.000 1.153 30 G CA 0.914 46.114 45.100 0.167 0.000 0.968 30 G HN 0.700 nan 8.290 nan 0.000 0.544 31 T N -2.726 111.960 114.554 0.220 0.000 3.231 31 T HA 0.425 4.775 4.350 0.000 0.000 0.292 31 T C 0.170 174.893 174.700 0.038 0.000 1.001 31 T CA 0.920 63.172 62.100 0.253 0.000 0.920 31 T CB 0.582 69.602 68.868 0.253 0.000 1.140 31 T HN 0.330 nan 8.240 nan 0.000 0.525 32 D N 1.939 122.296 120.400 -0.072 0.000 2.948 32 D HA 0.266 4.906 4.640 0.000 0.000 0.241 32 D C -0.297 175.514 176.300 -0.815 0.000 1.198 32 D CA -0.037 53.787 54.000 -0.294 0.000 0.926 32 D CB -0.103 40.608 40.800 -0.149 0.000 1.151 32 D HN 0.409 nan 8.370 nan 0.000 0.441 33 I N 0.891 120.875 120.570 -0.975 0.000 2.530 33 I HA 0.225 4.395 4.170 0.000 0.000 0.297 33 I C -0.882 174.565 176.117 -1.117 0.000 1.011 33 I CA -0.830 59.763 61.300 -1.178 0.000 1.107 33 I CB 1.282 38.418 38.000 -1.440 0.000 1.285 33 I HN 0.014 nan 8.210 nan 0.000 0.436 34 H N 4.723 123.459 119.070 -0.556 0.000 2.679 34 H HA 0.307 4.863 4.556 0.000 0.000 0.360 34 H C -1.673 173.367 175.328 -0.479 0.000 1.105 34 H CA -0.587 55.197 56.048 -0.440 0.000 1.196 34 H CB 0.873 30.380 29.762 -0.424 0.000 1.636 34 H HN 0.545 nan 8.280 nan 0.000 0.531 35 W N 2.008 123.198 121.300 -0.183 0.000 2.469 35 W HA 0.433 5.093 4.660 0.000 0.000 0.320 35 W C -0.654 175.668 176.519 -0.328 0.000 1.086 35 W CA -0.421 56.862 57.345 -0.103 0.000 1.211 35 W CB 0.828 30.293 29.460 0.008 0.000 1.298 35 W HN 0.415 nan 8.180 nan 0.000 0.525 36 Y N 1.104 121.622 120.300 0.363 0.000 2.485 36 Y HA 0.375 4.925 4.550 0.000 0.000 0.345 36 Y C 0.043 176.067 175.900 0.206 0.000 0.998 36 Y CA -1.375 56.862 58.100 0.229 0.000 1.059 36 Y CB 1.948 40.503 38.460 0.158 0.000 1.234 36 Y HN 0.296 nan 8.280 nan 0.000 0.461 37 Q N 2.431 122.344 119.800 0.188 0.000 2.337 37 Q HA 0.423 4.763 4.340 0.000 0.000 0.266 37 Q C -1.585 174.383 176.000 -0.053 0.000 1.023 37 Q CA -0.904 54.841 55.803 -0.097 0.000 0.829 37 Q CB 2.041 30.697 28.738 -0.137 0.000 1.306 37 Q HN 0.823 nan 8.270 nan 0.000 0.449 38 Q N 3.859 123.588 119.800 -0.118 0.000 2.350 38 Q HA 0.348 4.689 4.340 0.000 0.000 0.255 38 Q C -1.307 174.653 176.000 -0.066 0.000 0.951 38 Q CA -0.406 55.370 55.803 -0.044 0.000 0.751 38 Q CB 1.360 30.114 28.738 0.026 0.000 1.296 38 Q HN 0.637 nan 8.270 nan 0.000 0.453 39 R N 0.806 121.270 120.500 -0.059 0.000 2.580 39 R HA 0.354 4.694 4.340 0.000 0.000 0.267 39 R C -0.177 176.110 176.300 -0.022 0.000 1.125 39 R CA -0.486 55.589 56.100 -0.041 0.000 1.188 39 R CB 0.620 30.901 30.300 -0.033 0.000 1.155 39 R HN 0.478 nan 8.270 nan 0.000 0.586 40 T N 3.169 117.715 114.554 -0.013 0.000 2.778 40 T HA -0.053 4.297 4.350 0.000 0.000 0.282 40 T C 0.507 175.199 174.700 -0.014 0.000 0.983 40 T CA 0.538 62.634 62.100 -0.007 0.000 1.193 40 T CB -0.232 68.632 68.868 -0.006 0.000 0.938 40 T HN 0.629 nan 8.240 nan 0.000 0.523 41 N N 0.347 119.039 118.700 -0.013 0.000 2.863 41 N HA -0.137 4.603 4.740 0.000 0.000 0.245 41 N C 0.510 176.003 175.510 -0.028 0.000 1.001 41 N CA 1.412 54.450 53.050 -0.020 0.000 0.901 41 N CB -1.256 37.220 38.487 -0.019 0.000 1.124 41 N HN 0.779 nan 8.380 nan 0.000 0.582 42 G N -0.445 108.336 108.800 -0.031 0.000 2.531 42 G HA2 0.634 4.595 3.960 0.000 0.000 0.313 42 G HA3 0.634 4.595 3.960 0.000 0.000 0.313 42 G C 0.135 175.006 174.900 -0.048 0.000 1.238 42 G CA 0.353 45.431 45.100 -0.036 0.000 0.994 42 G HN 0.258 nan 8.290 nan 0.000 0.493 43 S N -0.384 115.286 115.700 -0.050 0.000 2.713 43 S HA 0.685 5.155 4.470 0.000 0.000 0.283 43 S C -2.771 171.793 174.600 -0.061 0.000 1.161 43 S CA -1.192 56.967 58.200 -0.068 0.000 0.999 43 S CB 1.651 64.815 63.200 -0.059 0.000 1.039 43 S HN 0.329 nan 8.310 nan 0.000 0.548 44 P HA 0.348 nan 4.420 nan 0.000 0.272 44 P C -0.797 176.545 177.300 0.070 0.000 1.223 44 P CA -0.331 62.751 63.100 -0.031 0.000 0.784 44 P CB 0.378 31.982 31.700 -0.159 0.000 0.923 45 R N 2.482 123.068 120.500 0.143 0.000 2.502 45 R HA 0.385 4.725 4.340 0.000 0.000 0.300 45 R C -1.078 175.290 176.300 0.114 0.000 0.984 45 R CA -1.027 55.138 56.100 0.108 0.000 0.882 45 R CB 0.649 30.953 30.300 0.007 0.000 1.180 45 R HN 0.313 nan 8.270 nan 0.000 0.444 46 L N 5.358 126.618 121.223 0.062 0.000 2.559 46 L HA 0.034 4.374 4.340 0.000 0.000 0.274 46 L C -0.129 176.646 176.870 -0.158 0.000 1.205 46 L CA 0.919 55.646 54.840 -0.188 0.000 0.907 46 L CB 0.561 42.531 42.059 -0.149 0.000 1.153 46 L HN 0.867 nan 8.230 nan 0.000 0.490 47 L N 5.226 126.352 121.223 -0.162 0.000 2.526 47 L HA 0.338 4.678 4.340 0.000 0.000 0.210 47 L C -0.104 176.749 176.870 -0.027 0.000 1.048 47 L CA -0.014 54.768 54.840 -0.096 0.000 0.852 47 L CB 0.298 42.376 42.059 0.031 0.000 1.128 47 L HN 0.437 nan 8.230 nan 0.000 0.482 48 I N 0.835 121.424 120.570 0.032 0.000 2.692 48 I HA 0.243 4.413 4.170 0.000 0.000 0.293 48 I C -1.016 175.152 176.117 0.085 0.000 1.200 48 I CA -0.436 60.926 61.300 0.103 0.000 1.036 48 I CB 2.196 40.321 38.000 0.209 0.000 1.258 48 I HN 0.130 nan 8.210 nan 0.000 0.421 49 K N 4.023 124.480 120.400 0.096 0.000 2.328 49 K HA 0.595 4.915 4.320 0.000 0.000 0.246 49 K C -1.048 175.697 176.600 0.241 0.000 0.955 49 K CA -0.685 55.659 56.287 0.095 0.000 0.817 49 K CB 1.641 34.100 32.500 -0.069 0.000 1.208 49 K HN 0.431 nan 8.250 nan 0.000 0.432 50 Y N 0.934 121.442 120.300 0.346 0.000 3.168 50 Y HA -0.342 4.208 4.550 0.000 0.000 0.207 50 Y C 1.129 177.084 175.900 0.092 0.000 1.280 50 Y CA 0.837 59.008 58.100 0.119 0.000 1.235 50 Y CB -2.419 36.110 38.460 0.115 0.000 1.370 50 Y HN 1.065 nan 8.280 nan 0.000 0.537 51 A N -1.626 121.269 122.820 0.125 0.000 4.021 51 A HA -0.446 3.874 4.320 0.000 0.000 0.245 51 A C 1.863 179.608 177.584 0.267 0.000 0.552 51 A CA 3.207 55.391 52.037 0.245 0.000 1.122 51 A CB -2.061 17.134 19.000 0.325 0.000 1.249 51 A HN 1.561 nan 8.150 nan 0.000 0.655 52 S N -1.757 114.077 115.700 0.223 0.000 2.653 52 S HA 0.306 4.776 4.470 0.000 0.000 0.259 52 S C 0.170 174.856 174.600 0.142 0.000 1.076 52 S CA 0.570 58.870 58.200 0.167 0.000 1.051 52 S CB 0.018 63.303 63.200 0.141 0.000 0.994 52 S HN 0.601 nan 8.310 nan 0.000 0.552 53 E N 3.311 123.613 120.200 0.169 0.000 2.415 53 E HA 0.235 4.585 4.350 0.000 0.000 0.260 53 E C -0.050 176.617 176.600 0.111 0.000 1.016 53 E CA -0.055 56.428 56.400 0.138 0.000 0.924 53 E CB 0.640 30.446 29.700 0.176 0.000 0.961 53 E HN 0.500 nan 8.360 nan 0.000 0.459 54 S N 4.438 120.185 115.700 0.078 0.000 2.580 54 S HA 0.217 4.687 4.470 0.000 0.000 0.274 54 S C 0.157 174.778 174.600 0.035 0.000 1.329 54 S CA -0.803 57.430 58.200 0.055 0.000 1.036 54 S CB 0.483 63.712 63.200 0.047 0.000 0.919 54 S HN 0.334 nan 8.310 nan 0.000 0.515 55 I N 3.238 123.814 120.570 0.009 0.000 2.577 55 I HA 0.303 4.473 4.170 0.000 0.000 0.305 55 I C 0.724 176.830 176.117 -0.019 0.000 0.986 55 I CA -0.471 60.822 61.300 -0.011 0.000 1.189 55 I CB 1.709 39.685 38.000 -0.041 0.000 1.355 55 I HN 0.913 nan 8.210 nan 0.000 0.476 56 S N 2.106 117.797 115.700 -0.016 0.000 2.545 56 S HA 0.563 5.033 4.470 0.000 0.000 0.275 56 S C 0.848 175.430 174.600 -0.030 0.000 1.299 56 S CA 0.236 58.426 58.200 -0.017 0.000 1.048 56 S CB 1.321 64.516 63.200 -0.008 0.000 0.938 56 S HN 1.219 nan 8.310 nan 0.000 0.496 57 G N 1.821 110.602 108.800 -0.032 0.000 2.195 57 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 57 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 57 G C -0.076 174.783 174.900 -0.069 0.000 0.990 57 G CA -0.106 44.970 45.100 -0.041 0.000 0.639 57 G HN 0.683 nan 8.290 nan 0.000 0.514 58 I N 2.181 122.698 120.570 -0.090 0.000 2.321 58 I HA 0.337 4.507 4.170 0.000 0.000 0.291 58 I C -1.718 174.343 176.117 -0.094 0.000 0.998 58 I CA -2.660 58.539 61.300 -0.168 0.000 1.227 58 I CB 0.599 38.456 38.000 -0.240 0.000 1.368 58 I HN -0.137 nan 8.210 nan 0.000 0.466 59 P HA -0.059 nan 4.420 nan 0.000 0.265 59 P C 0.878 178.267 177.300 0.149 0.000 1.167 59 P CA 0.323 63.472 63.100 0.083 0.000 0.760 59 P CB 0.411 32.229 31.700 0.196 0.000 0.783 60 S N 2.285 118.051 115.700 0.111 0.000 2.595 60 S HA -0.120 4.350 4.470 0.000 0.000 0.235 60 S C 1.678 176.354 174.600 0.127 0.000 0.974 60 S CA 0.305 58.565 58.200 0.100 0.000 0.942 60 S CB -0.471 62.764 63.200 0.058 0.000 0.766 60 S HN 0.432 nan 8.310 nan 0.000 0.536 61 R N 0.377 120.994 120.500 0.195 0.000 2.092 61 R HA 0.108 4.448 4.340 0.000 0.000 0.231 61 R C -0.303 176.042 176.300 0.076 0.000 1.119 61 R CA 0.641 56.814 56.100 0.122 0.000 0.970 61 R CB -0.094 30.284 30.300 0.130 0.000 0.864 61 R HN 0.470 nan 8.270 nan 0.000 0.440 62 F N 0.980 120.924 119.950 -0.011 0.000 2.412 62 F HA 0.141 4.668 4.527 0.000 0.000 0.348 62 F C 0.333 176.109 175.800 -0.039 0.000 1.102 62 F CA -0.251 57.730 58.000 -0.031 0.000 1.196 62 F CB 1.476 40.466 39.000 -0.016 0.000 1.144 62 F HN 0.026 nan 8.300 nan 0.000 0.541 63 S N 1.567 117.310 115.700 0.072 0.000 2.535 63 S HA 0.828 5.298 4.470 0.000 0.000 0.272 63 S C -0.802 173.777 174.600 -0.035 0.000 1.149 63 S CA -0.841 57.378 58.200 0.032 0.000 0.888 63 S CB 1.521 64.729 63.200 0.014 0.000 1.110 63 S HN 0.941 nan 8.310 nan 0.000 0.463 64 G N 0.488 109.291 108.800 0.004 0.000 2.537 64 G HA2 0.819 4.779 3.960 0.000 0.000 0.308 64 G HA3 0.819 4.779 3.960 0.000 0.000 0.308 64 G C -0.627 174.327 174.900 0.090 0.000 1.237 64 G CA -0.401 44.700 45.100 0.001 0.000 0.968 64 G HN 1.717 nan 8.290 nan 0.000 0.481 65 S N -1.311 114.471 115.700 0.138 0.000 2.656 65 S HA 0.947 5.417 4.470 0.000 0.000 0.273 65 S C -0.097 174.634 174.600 0.219 0.000 1.168 65 S CA 0.239 58.526 58.200 0.146 0.000 0.817 65 S CB 1.606 64.847 63.200 0.068 0.000 1.146 65 S HN 2.700 nan 8.310 nan 0.000 0.475 66 G N -0.098 108.780 108.800 0.129 0.000 2.440 66 G HA2 0.462 4.423 3.960 0.000 0.000 0.684 66 G HA3 0.462 4.423 3.960 0.000 0.000 0.684 66 G C -0.585 174.299 174.900 -0.027 0.000 1.309 66 G CA 0.123 45.214 45.100 -0.016 0.000 0.931 66 G HN 2.501 nan 8.290 nan 0.000 0.612 67 S N -0.848 114.623 115.700 -0.381 0.000 2.580 67 S HA 0.915 5.385 4.470 0.000 0.000 0.281 67 S C 0.838 175.227 174.600 -0.352 0.000 1.129 67 S CA 0.786 58.886 58.200 -0.167 0.000 0.862 67 S CB 1.289 64.492 63.200 0.005 0.000 1.090 67 S HN 3.215 nan 8.310 nan 0.000 0.451 68 G N 2.027 110.755 108.800 -0.121 0.000 3.692 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.265 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.265 68 G C 0.807 175.669 174.900 -0.063 0.000 1.733 68 G CA 1.095 46.147 45.100 -0.079 0.000 1.144 68 G HN 2.307 nan 8.290 nan 0.000 0.602 69 T N -2.624 111.796 114.554 -0.224 0.000 3.009 69 T HA 0.386 4.736 4.350 0.000 0.000 0.267 69 T C -0.030 174.567 174.700 -0.171 0.000 0.942 69 T CA 1.028 63.087 62.100 -0.068 0.000 0.883 69 T CB 0.856 69.717 68.868 -0.011 0.000 1.192 69 T HN 0.463 nan 8.240 nan 0.000 0.524 70 D N 1.017 121.134 120.400 -0.472 0.000 2.408 70 D HA 0.530 5.170 4.640 0.000 0.000 0.243 70 D C -1.487 174.467 176.300 -0.576 0.000 1.075 70 D CA -0.228 53.583 54.000 -0.316 0.000 0.832 70 D CB 1.494 42.195 40.800 -0.164 0.000 1.162 70 D HN 0.234 nan 8.370 nan 0.000 0.515 71 F N 0.294 120.322 119.950 0.129 0.000 2.563 71 F HA 0.385 4.912 4.527 0.000 0.000 0.316 71 F C 0.481 176.463 175.800 0.304 0.000 1.076 71 F CA -0.634 57.492 58.000 0.211 0.000 0.921 71 F CB 2.290 41.438 39.000 0.246 0.000 1.209 71 F HN -0.085 nan 8.300 nan 0.000 0.462 72 T N 3.206 118.007 114.554 0.411 0.000 2.861 72 T HA 0.535 4.885 4.350 0.000 0.000 0.287 72 T C -1.565 173.109 174.700 -0.043 0.000 1.003 72 T CA -0.472 61.748 62.100 0.199 0.000 0.977 72 T CB 1.744 70.652 68.868 0.067 0.000 0.996 72 T HN 0.462 nan 8.240 nan 0.000 0.448 73 L N 2.962 123.925 121.223 -0.434 0.000 2.295 73 L HA 0.687 5.027 4.340 0.000 0.000 0.281 73 L C -0.298 176.377 176.870 -0.325 0.000 1.018 73 L CA 0.086 54.446 54.840 -0.799 0.000 0.841 73 L CB 0.970 41.827 42.059 -2.004 0.000 1.218 73 L HN 0.552 nan 8.230 nan 0.000 0.424 74 S N 5.097 120.654 115.700 -0.239 0.000 2.654 74 S HA 0.717 5.187 4.470 0.000 0.000 0.283 74 S C -0.350 174.092 174.600 -0.263 0.000 1.180 74 S CA -0.479 57.597 58.200 -0.206 0.000 1.021 74 S CB 1.145 64.252 63.200 -0.155 0.000 1.018 74 S HN 0.543 nan 8.310 nan 0.000 0.532 75 I N 2.467 122.858 120.570 -0.298 0.000 2.468 75 I HA 0.282 4.452 4.170 0.000 0.000 0.285 75 I C -0.681 175.288 176.117 -0.246 0.000 1.039 75 I CA -0.425 60.638 61.300 -0.394 0.000 1.074 75 I CB 1.556 39.264 38.000 -0.485 0.000 1.228 75 I HN 0.576 nan 8.210 nan 0.000 0.436 76 N N 5.083 123.676 118.700 -0.178 0.000 2.439 76 N HA 0.186 4.926 4.740 0.000 0.000 0.243 76 N C -0.267 175.186 175.510 -0.096 0.000 1.088 76 N CA -0.115 52.868 53.050 -0.113 0.000 0.940 76 N CB 0.768 39.215 38.487 -0.068 0.000 1.180 76 N HN 0.652 nan 8.380 nan 0.000 0.505 77 S N 0.894 116.535 115.700 -0.099 0.000 3.880 77 S HA -0.138 4.332 4.470 0.000 0.000 0.658 77 S C -0.095 174.457 174.600 -0.080 0.000 0.597 77 S CA -0.617 57.539 58.200 -0.074 0.000 1.420 77 S CB -1.351 61.822 63.200 -0.046 0.000 0.821 77 S HN 0.267 nan 8.310 nan 0.000 0.914 78 V N 4.418 124.276 119.914 -0.092 0.000 3.287 78 V HA 0.582 4.702 4.120 0.000 0.000 0.306 78 V C 0.699 176.771 176.094 -0.037 0.000 1.103 78 V CA 1.059 63.312 62.300 -0.079 0.000 1.159 78 V CB 1.070 32.844 31.823 -0.081 0.000 1.036 78 V HN 0.982 nan 8.190 nan 0.000 0.487 79 E N 0.439 120.634 120.200 -0.007 0.000 2.388 79 E HA 0.252 4.602 4.350 0.000 0.000 0.281 79 E C 0.255 176.871 176.600 0.025 0.000 1.046 79 E CA -0.136 56.267 56.400 0.005 0.000 0.825 79 E CB 1.109 30.816 29.700 0.012 0.000 1.243 79 E HN 0.293 nan 8.360 nan 0.000 0.438 80 S N 1.346 117.049 115.700 0.006 0.000 2.429 80 S HA -0.377 4.093 4.470 0.000 0.000 0.251 80 S C 1.474 176.092 174.600 0.030 0.000 1.104 80 S CA 2.512 60.714 58.200 0.003 0.000 1.130 80 S CB -0.662 62.527 63.200 -0.017 0.000 1.000 80 S HN 0.744 nan 8.310 nan 0.000 0.449 81 E N 0.932 121.161 120.200 0.048 0.000 2.333 81 E HA -0.158 4.192 4.350 0.000 0.000 0.198 81 E C 0.548 177.224 176.600 0.127 0.000 1.007 81 E CA 1.324 57.766 56.400 0.070 0.000 0.845 81 E CB -0.183 29.560 29.700 0.072 0.000 0.766 81 E HN 0.365 nan 8.360 nan 0.000 0.507 82 D N 0.689 121.185 120.400 0.160 0.000 2.328 82 D HA 0.134 4.774 4.640 0.000 0.000 0.226 82 D C 0.104 176.569 176.300 0.276 0.000 1.066 82 D CA 0.160 54.321 54.000 0.267 0.000 0.861 82 D CB 0.078 40.999 40.800 0.203 0.000 0.912 82 D HN 0.310 nan 8.370 nan 0.000 0.521 83 I N 1.209 121.876 120.570 0.162 0.000 2.436 83 I HA 0.328 4.498 4.170 0.000 0.000 0.289 83 I C 0.635 176.818 176.117 0.110 0.000 1.083 83 I CA -0.031 61.355 61.300 0.144 0.000 1.372 83 I CB 0.634 38.669 38.000 0.058 0.000 1.408 83 I HN -0.079 nan 8.210 nan 0.000 0.516 84 A N 5.920 128.825 122.820 0.141 0.000 2.775 84 A HA 0.428 4.748 4.320 0.000 0.000 0.305 84 A C -1.515 176.064 177.584 -0.009 0.000 1.082 84 A CA -0.804 51.228 52.037 -0.009 0.000 0.591 84 A CB 0.848 19.739 19.000 -0.183 0.000 1.472 84 A HN 0.636 nan 8.150 nan 0.000 0.636 85 N N -0.482 118.132 118.700 -0.144 0.000 2.372 85 N HA 0.625 5.366 4.740 0.000 0.000 0.291 85 N C -2.016 173.322 175.510 -0.288 0.000 1.024 85 N CA -0.117 52.872 53.050 -0.102 0.000 0.873 85 N CB 1.351 39.836 38.487 -0.004 0.000 1.206 85 N HN 0.471 nan 8.380 nan 0.000 0.486 86 Y N 1.688 121.877 120.300 -0.185 0.000 2.377 86 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 86 Y C -0.745 175.072 175.900 -0.139 0.000 1.011 86 Y CA -0.536 57.511 58.100 -0.088 0.000 1.093 86 Y CB 0.933 39.166 38.460 -0.379 0.000 1.201 86 Y HN 0.428 nan 8.280 nan 0.000 0.455 87 Y N 0.982 121.472 120.300 0.317 0.000 2.570 87 Y HA 0.646 5.196 4.550 0.000 0.000 0.345 87 Y C -0.107 175.841 175.900 0.081 0.000 1.014 87 Y CA -1.564 56.660 58.100 0.206 0.000 1.063 87 Y CB 1.567 40.124 38.460 0.161 0.000 1.272 87 Y HN 0.722 nan 8.280 nan 0.000 0.477 88 c N 0.867 119.430 118.600 -0.062 0.000 2.562 88 c HA 0.866 5.436 4.570 0.000 0.000 0.332 88 c C -0.863 173.118 174.090 -0.182 0.000 1.201 88 c CA -0.717 55.280 56.329 -0.554 0.000 1.803 88 c CB 1.583 43.403 42.510 -1.149 0.000 2.328 88 c HN 0.853 nan 8.230 nan 0.000 0.500 89 Q N 1.459 121.080 119.800 -0.300 0.000 2.340 89 Q HA 0.535 4.875 4.340 0.000 0.000 0.276 89 Q C -1.751 173.943 176.000 -0.510 0.000 1.048 89 Q CA -0.032 55.543 55.803 -0.380 0.000 0.832 89 Q CB 2.523 31.029 28.738 -0.386 0.000 1.373 89 Q HN 1.001 nan 8.270 nan 0.000 0.409 90 Q N 0.596 120.086 119.800 -0.516 0.000 2.306 90 Q HA 0.612 4.952 4.340 0.000 0.000 0.265 90 Q C -0.844 174.807 176.000 -0.582 0.000 1.022 90 Q CA -0.518 54.961 55.803 -0.541 0.000 0.853 90 Q CB 2.085 30.590 28.738 -0.389 0.000 1.327 90 Q HN 0.433 nan 8.270 nan 0.000 0.449 91 S N 1.248 116.597 115.700 -0.584 0.000 2.629 91 S HA 0.088 4.558 4.470 0.000 0.000 0.236 91 S C 0.790 175.275 174.600 -0.191 0.000 1.010 91 S CA -0.003 57.815 58.200 -0.638 0.000 0.981 91 S CB -0.120 62.800 63.200 -0.466 0.000 0.919 91 S HN 0.782 nan 8.310 nan 0.000 0.514 92 N N 2.090 120.709 118.700 -0.134 0.000 2.080 92 N HA 0.012 4.752 4.740 0.000 0.000 0.189 92 N C 0.417 175.976 175.510 0.082 0.000 1.036 92 N CA 1.226 54.271 53.050 -0.008 0.000 0.846 92 N CB 0.278 38.754 38.487 -0.020 0.000 1.015 92 N HN 0.250 nan 8.380 nan 0.000 0.423 93 R N -1.544 119.012 120.500 0.095 0.000 2.744 93 R HA 0.210 4.550 4.340 0.000 0.000 0.279 93 R C -1.547 174.886 176.300 0.222 0.000 0.977 93 R CA -0.892 55.304 56.100 0.161 0.000 0.906 93 R CB 1.191 31.556 30.300 0.108 0.000 1.197 93 R HN 0.146 nan 8.270 nan 0.000 0.463 94 W N 5.335 126.700 121.300 0.108 0.000 2.190 94 W HA 0.242 4.902 4.660 0.000 0.000 0.330 94 W C -1.776 174.763 176.519 0.033 0.000 1.299 94 W CA -0.810 56.575 57.345 0.067 0.000 1.215 94 W CB 0.632 30.088 29.460 -0.007 0.000 1.147 94 W HN 0.379 nan 8.180 nan 0.000 0.563 95 P HA 0.260 nan 4.420 nan 0.000 0.282 95 P C -0.693 176.331 177.300 -0.460 0.000 1.259 95 P CA -0.392 61.827 63.100 -1.468 0.000 0.826 95 P CB 0.868 31.547 31.700 -1.702 0.000 1.064 96 F N 0.011 119.623 119.950 -0.564 0.000 2.589 96 F HA 0.086 4.613 4.527 0.000 0.000 0.352 96 F C 1.136 176.666 175.800 -0.451 0.000 1.168 96 F CA 0.265 58.016 58.000 -0.414 0.000 1.353 96 F CB 0.477 39.254 39.000 -0.371 0.000 1.116 96 F HN 0.181 nan 8.300 nan 0.000 0.608 97 T N 2.453 116.828 114.554 -0.297 0.000 2.906 97 T HA 0.510 4.860 4.350 0.000 0.000 0.295 97 T C -1.119 173.319 174.700 -0.437 0.000 1.061 97 T CA -0.577 61.349 62.100 -0.289 0.000 1.000 97 T CB 1.601 70.368 68.868 -0.168 0.000 1.103 97 T HN 0.166 nan 8.240 nan 0.000 0.486 98 F N 0.597 120.500 119.950 -0.079 0.000 2.538 98 F HA 0.680 5.207 4.527 0.000 0.000 0.325 98 F C 1.064 176.858 175.800 -0.011 0.000 1.066 98 F CA -0.653 57.310 58.000 -0.061 0.000 0.946 98 F CB 1.433 40.384 39.000 -0.082 0.000 1.199 98 F HN 0.711 nan 8.300 nan 0.000 0.473 99 G N -0.198 108.758 108.800 0.259 0.000 2.537 99 G HA2 0.352 4.312 3.960 0.000 0.000 0.273 99 G HA3 0.352 4.312 3.960 0.000 0.000 0.273 99 G C 0.624 175.667 174.900 0.239 0.000 1.189 99 G CA -0.105 45.092 45.100 0.162 0.000 0.881 99 G HN 0.748 nan 8.290 nan 0.000 0.535 100 S N -0.585 115.196 115.700 0.134 0.000 2.481 100 S HA 0.339 4.809 4.470 0.000 0.000 0.231 100 S C 1.317 175.942 174.600 0.040 0.000 0.996 100 S CA 0.663 58.935 58.200 0.119 0.000 0.942 100 S CB -0.618 62.625 63.200 0.072 0.000 0.768 100 S HN 2.411 nan 8.310 nan 0.000 0.520 101 G N -0.659 108.067 108.800 -0.123 0.000 2.692 101 G HA2 0.102 4.062 3.960 0.000 0.000 0.686 101 G HA3 0.102 4.062 3.960 0.000 0.000 0.686 101 G C -0.693 174.078 174.900 -0.215 0.000 1.243 101 G CA -0.544 44.212 45.100 -0.574 0.000 0.782 101 G HN 0.574 nan 8.290 nan 0.000 0.625 102 T N 1.153 115.613 114.554 -0.157 0.000 2.928 102 T HA 0.549 4.899 4.350 0.000 0.000 0.296 102 T C -0.171 174.629 174.700 0.165 0.000 1.000 102 T CA -0.624 61.532 62.100 0.093 0.000 0.989 102 T CB 1.800 70.849 68.868 0.302 0.000 1.005 102 T HN 0.788 nan 8.240 nan 0.000 0.442 103 K N 3.543 124.041 120.400 0.164 0.000 2.227 103 K HA 0.484 4.804 4.320 0.000 0.000 0.280 103 K C -0.598 176.170 176.600 0.279 0.000 1.041 103 K CA -0.732 55.671 56.287 0.194 0.000 0.905 103 K CB 0.394 32.966 32.500 0.121 0.000 1.068 103 K HN 0.544 nan 8.250 nan 0.000 0.470 104 L N 3.399 124.845 121.223 0.373 0.000 2.350 104 L HA 0.401 4.741 4.340 0.000 0.000 0.275 104 L C -0.527 176.463 176.870 0.201 0.000 1.099 104 L CA -0.183 54.859 54.840 0.336 0.000 0.808 104 L CB 1.070 43.409 42.059 0.467 0.000 1.149 104 L HN 0.858 nan 8.230 nan 0.000 0.442 105 E N 4.795 125.077 120.200 0.137 0.000 2.278 105 E HA 0.411 4.761 4.350 0.000 0.000 0.272 105 E C -1.526 175.132 176.600 0.096 0.000 0.890 105 E CA -0.633 55.843 56.400 0.127 0.000 0.770 105 E CB 1.923 31.709 29.700 0.142 0.000 1.212 105 E HN 0.539 nan 8.360 nan 0.000 0.415 106 I N 3.278 123.903 120.570 0.092 0.000 2.498 106 I HA 0.346 4.517 4.170 0.000 0.000 0.301 106 I C -0.103 176.060 176.117 0.077 0.000 0.984 106 I CA -0.862 60.466 61.300 0.046 0.000 1.204 106 I CB 1.618 39.615 38.000 -0.006 0.000 1.362 106 I HN 0.319 nan 8.210 nan 0.000 0.471 107 K N 6.201 126.620 120.400 0.031 0.000 2.404 107 K HA 0.379 4.699 4.320 0.000 0.000 0.257 107 K C -0.500 175.999 176.600 -0.168 0.000 1.026 107 K CA -0.648 55.664 56.287 0.040 0.000 0.951 107 K CB 1.338 33.916 32.500 0.129 0.000 1.203 107 K HN 0.579 nan 8.250 nan 0.000 0.446 108 R N 0.890 121.068 120.500 -0.536 0.000 2.603 108 R HA 0.680 5.020 4.340 0.000 0.000 0.231 108 R C -0.313 175.779 176.300 -0.346 0.000 1.263 108 R CA -0.931 54.909 56.100 -0.432 0.000 1.102 108 R CB 0.386 30.404 30.300 -0.469 0.000 1.527 108 R HN 0.335 nan 8.270 nan 0.000 0.554 109 A N 0.895 123.608 122.820 -0.177 0.000 2.388 109 A HA 0.159 4.479 4.320 0.000 0.000 0.257 109 A C -0.460 177.152 177.584 0.047 0.000 1.095 109 A CA -0.608 51.409 52.037 -0.034 0.000 0.791 109 A CB 0.025 19.019 19.000 -0.010 0.000 1.029 109 A HN 0.729 nan 8.150 nan 0.000 0.489 110 D N 0.482 120.988 120.400 0.177 0.000 2.563 110 D HA 0.289 4.929 4.640 0.000 0.000 0.229 110 D C 0.168 176.599 176.300 0.218 0.000 1.159 110 D CA 1.728 55.905 54.000 0.294 0.000 0.869 110 D CB 0.584 41.531 40.800 0.244 0.000 1.203 110 D HN 0.724 nan 8.370 nan 0.000 0.478 111 A N 1.097 124.080 122.820 0.271 0.000 2.408 111 A HA 0.602 4.922 4.320 0.000 0.000 0.295 111 A C -0.353 177.289 177.584 0.097 0.000 1.040 111 A CA -0.633 51.504 52.037 0.167 0.000 0.707 111 A CB 1.507 20.606 19.000 0.165 0.000 1.235 111 A HN 0.553 nan 8.150 nan 0.000 0.418 112 A N 4.121 126.959 122.820 0.031 0.000 2.371 112 A HA 0.717 5.038 4.320 0.000 0.000 0.257 112 A C -2.122 175.434 177.584 -0.048 0.000 1.089 112 A CA -1.205 50.784 52.037 -0.080 0.000 0.794 112 A CB -0.300 18.693 19.000 -0.011 0.000 1.029 112 A HN 0.616 nan 8.150 nan 0.000 0.488 113 P HA 0.190 nan 4.420 nan 0.000 0.274 113 P C -0.504 176.830 177.300 0.057 0.000 1.231 113 P CA 0.024 63.153 63.100 0.048 0.000 0.790 113 P CB 0.713 32.370 31.700 -0.073 0.000 0.951 114 T N 1.873 116.496 114.554 0.114 0.000 2.853 114 T HA 0.277 4.627 4.350 0.000 0.000 0.317 114 T C 0.266 175.036 174.700 0.117 0.000 1.059 114 T CA -0.329 61.827 62.100 0.093 0.000 0.954 114 T CB -0.044 68.883 68.868 0.098 0.000 0.994 114 T HN 0.074 nan 8.240 nan 0.000 0.479 115 V N 3.188 123.145 119.914 0.073 0.000 2.881 115 V HA 0.564 4.684 4.120 0.000 0.000 0.303 115 V C 0.452 176.588 176.094 0.069 0.000 1.070 115 V CA -0.359 61.984 62.300 0.071 0.000 1.074 115 V CB 1.506 33.331 31.823 0.003 0.000 1.012 115 V HN 0.868 nan 8.190 nan 0.000 0.482 116 S N 3.042 118.795 115.700 0.089 0.000 2.592 116 S HA 0.546 5.016 4.470 0.000 0.000 0.275 116 S C -0.843 173.708 174.600 -0.081 0.000 1.169 116 S CA -0.383 57.822 58.200 0.007 0.000 0.958 116 S CB 1.596 64.942 63.200 0.243 0.000 1.095 116 S HN 0.686 nan 8.310 nan 0.000 0.471 117 I N 2.967 123.323 120.570 -0.356 0.000 2.493 117 I HA 0.749 4.919 4.170 0.000 0.000 0.298 117 I C -1.863 173.836 176.117 -0.698 0.000 0.998 117 I CA -0.902 60.223 61.300 -0.291 0.000 1.137 117 I CB 0.880 38.794 38.000 -0.142 0.000 1.310 117 I HN 0.554 nan 8.210 nan 0.000 0.445 118 F N 6.398 126.169 119.950 -0.298 0.000 2.547 118 F HA 0.547 5.074 4.527 0.000 0.000 0.316 118 F C -2.411 173.072 175.800 -0.528 0.000 1.121 118 F CA -2.338 55.435 58.000 -0.377 0.000 0.911 118 F CB 1.471 40.272 39.000 -0.333 0.000 1.179 118 F HN 0.233 nan 8.300 nan 0.000 0.443 119 P HA 0.222 nan 4.420 nan 0.000 0.279 119 P C -2.420 174.703 177.300 -0.294 0.000 1.239 119 P CA -1.155 61.526 63.100 -0.698 0.000 0.789 119 P CB 0.150 31.466 31.700 -0.639 0.000 0.933 120 P HA -0.035 nan 4.420 nan 0.000 0.267 120 P C -0.198 177.027 177.300 -0.126 0.000 1.201 120 P CA 0.235 63.191 63.100 -0.240 0.000 0.775 120 P CB 0.309 31.773 31.700 -0.392 0.000 0.854 121 S N -0.062 115.581 115.700 -0.094 0.000 2.617 121 S HA 0.148 4.618 4.470 0.000 0.000 0.269 121 S C 1.521 176.107 174.600 -0.022 0.000 1.292 121 S CA 0.023 58.196 58.200 -0.046 0.000 1.010 121 S CB 0.649 63.824 63.200 -0.043 0.000 0.944 121 S HN 0.559 nan 8.310 nan 0.000 0.536 122 S N 0.859 116.561 115.700 0.002 0.000 2.423 122 S HA -0.141 4.329 4.470 0.000 0.000 0.231 122 S C 1.234 175.838 174.600 0.007 0.000 1.014 122 S CA 1.036 59.246 58.200 0.018 0.000 0.965 122 S CB -0.767 62.448 63.200 0.025 0.000 0.785 122 S HN 0.793 nan 8.310 nan 0.000 0.495 123 E N 1.352 121.549 120.200 -0.004 0.000 2.150 123 E HA -0.107 4.243 4.350 0.000 0.000 0.193 123 E C 2.183 178.775 176.600 -0.013 0.000 0.985 123 E CA 1.238 57.634 56.400 -0.007 0.000 0.814 123 E CB -0.271 29.422 29.700 -0.012 0.000 0.752 123 E HN 0.801 nan 8.360 nan 0.000 0.466 124 Q N 0.292 120.077 119.800 -0.024 0.000 2.096 124 Q HA -0.060 4.280 4.340 0.000 0.000 0.197 124 Q C 2.060 178.046 176.000 -0.022 0.000 0.964 124 Q CA 0.635 56.417 55.803 -0.035 0.000 0.838 124 Q CB 0.035 28.735 28.738 -0.063 0.000 0.906 124 Q HN 0.282 nan 8.270 nan 0.000 0.444 125 L N 0.448 121.666 121.223 -0.010 0.000 2.043 125 L HA -0.196 4.144 4.340 0.000 0.000 0.212 125 L C 2.259 179.145 176.870 0.026 0.000 1.075 125 L CA 1.663 56.517 54.840 0.023 0.000 0.752 125 L CB -0.656 41.440 42.059 0.061 0.000 0.891 125 L HN 0.250 nan 8.230 nan 0.000 0.432 126 T N -1.167 113.398 114.554 0.019 0.000 3.052 126 T HA -0.092 4.258 4.350 0.000 0.000 0.270 126 T C 1.401 176.107 174.700 0.011 0.000 1.147 126 T CA 1.242 63.352 62.100 0.016 0.000 1.089 126 T CB -0.292 68.583 68.868 0.012 0.000 0.875 126 T HN 0.507 nan 8.240 nan 0.000 0.541 127 S N -0.215 115.488 115.700 0.006 0.000 2.754 127 S HA 0.508 4.978 4.470 0.000 0.000 0.247 127 S C 1.179 175.781 174.600 0.002 0.000 1.031 127 S CA -0.125 58.075 58.200 0.001 0.000 1.014 127 S CB 0.261 63.457 63.200 -0.007 0.000 0.918 127 S HN 0.575 nan 8.310 nan 0.000 0.519 128 G N 0.041 108.848 108.800 0.012 0.000 2.298 128 G HA2 0.170 4.130 3.960 0.000 0.000 0.287 128 G HA3 0.170 4.130 3.960 0.000 0.000 0.287 128 G C 0.241 175.145 174.900 0.007 0.000 1.075 128 G CA -0.156 44.955 45.100 0.017 0.000 0.960 128 G HN 1.367 nan 8.290 nan 0.000 0.502 129 G N -1.633 107.165 108.800 -0.004 0.000 2.704 129 G HA2 0.999 4.959 3.960 0.000 0.000 0.293 129 G HA3 0.999 4.959 3.960 0.000 0.000 0.293 129 G C -0.716 174.136 174.900 -0.080 0.000 1.421 129 G CA 0.255 45.334 45.100 -0.036 0.000 0.870 129 G HN 1.932 nan 8.290 nan 0.000 0.492 130 A N 0.494 123.223 122.820 -0.152 0.000 2.550 130 A HA 0.724 5.044 4.320 0.000 0.000 0.282 130 A C -0.527 176.841 177.584 -0.359 0.000 1.071 130 A CA -0.429 51.406 52.037 -0.338 0.000 0.838 130 A CB 1.150 19.811 19.000 -0.564 0.000 1.361 130 A HN 1.029 nan 8.150 nan 0.000 0.408 131 S N 1.309 116.819 115.700 -0.316 0.000 2.530 131 S HA 0.498 4.968 4.470 0.000 0.000 0.322 131 S C -0.188 174.241 174.600 -0.285 0.000 1.085 131 S CA -0.480 57.555 58.200 -0.275 0.000 1.096 131 S CB 1.328 64.413 63.200 -0.192 0.000 0.988 131 S HN 0.672 nan 8.310 nan 0.000 0.466 132 V N 4.520 124.257 119.914 -0.295 0.000 2.368 132 V HA 0.316 4.436 4.120 0.000 0.000 0.266 132 V C 0.092 176.183 176.094 -0.005 0.000 1.045 132 V CA -0.581 61.629 62.300 -0.150 0.000 0.899 132 V CB 0.835 32.646 31.823 -0.020 0.000 1.006 132 V HN 0.641 nan 8.190 nan 0.000 0.470 133 V N 4.245 124.152 119.914 -0.011 0.000 2.539 133 V HA 0.447 4.567 4.120 0.000 0.000 0.292 133 V C 0.043 176.166 176.094 0.047 0.000 1.045 133 V CA -0.409 61.865 62.300 -0.043 0.000 0.945 133 V CB 1.709 33.340 31.823 -0.319 0.000 0.993 133 V HN 0.986 nan 8.190 nan 0.000 0.464 134 c N 6.077 124.722 118.600 0.076 0.000 2.481 134 c HA 0.736 5.306 4.570 0.000 0.000 0.324 134 c C -1.106 173.061 174.090 0.128 0.000 1.170 134 c CA -0.630 55.747 56.329 0.081 0.000 1.361 134 c CB 0.282 42.855 42.510 0.105 0.000 1.977 134 c HN 0.662 nan 8.230 nan 0.000 0.459 135 F N 6.323 126.394 119.950 0.203 0.000 2.436 135 F HA 0.620 5.147 4.527 0.000 0.000 0.340 135 F C -0.031 175.850 175.800 0.134 0.000 1.113 135 F CA -1.358 56.730 58.000 0.147 0.000 1.022 135 F CB 1.451 40.542 39.000 0.152 0.000 1.128 135 F HN 0.223 nan 8.300 nan 0.000 0.466 136 L N 4.190 125.624 121.223 0.352 0.000 2.313 136 L HA 0.382 4.722 4.340 0.000 0.000 0.273 136 L C -0.674 176.446 176.870 0.417 0.000 1.028 136 L CA -0.370 54.645 54.840 0.292 0.000 0.871 136 L CB 0.496 42.669 42.059 0.189 0.000 1.242 136 L HN 0.585 nan 8.230 nan 0.000 0.434 137 N N 2.813 121.701 118.700 0.314 0.000 2.384 137 N HA 0.411 5.151 4.740 0.000 0.000 0.301 137 N C 0.100 175.727 175.510 0.195 0.000 1.133 137 N CA -0.658 52.519 53.050 0.213 0.000 0.853 137 N CB 0.987 39.534 38.487 0.100 0.000 1.241 137 N HN 0.335 nan 8.380 nan 0.000 0.502 138 N N 0.527 119.257 118.700 0.051 0.000 2.727 138 N HA -0.191 4.549 4.740 0.000 0.000 0.249 138 N C -1.154 174.420 175.510 0.106 0.000 1.048 138 N CA 0.793 53.855 53.050 0.020 0.000 0.714 138 N CB -1.203 37.306 38.487 0.036 0.000 0.959 138 N HN 0.427 nan 8.380 nan 0.000 0.544 139 F N -0.938 119.086 119.950 0.123 0.000 2.461 139 F HA 0.808 5.335 4.527 0.000 0.000 0.332 139 F C -0.165 175.830 175.800 0.324 0.000 1.073 139 F CA -1.247 56.808 58.000 0.091 0.000 1.017 139 F CB 0.898 39.841 39.000 -0.096 0.000 1.301 139 F HN 0.022 nan 8.300 nan 0.000 0.492 140 Y N 1.168 121.764 120.300 0.494 0.000 2.393 140 Y HA 0.341 4.891 4.550 0.000 0.000 0.320 140 Y C -2.999 173.178 175.900 0.461 0.000 1.241 140 Y CA -2.254 56.117 58.100 0.451 0.000 1.122 140 Y CB 1.552 40.179 38.460 0.278 0.000 1.322 140 Y HN 0.565 nan 8.280 nan 0.000 0.441 141 P HA 0.056 nan 4.420 nan 0.000 0.272 141 P C -0.286 176.938 177.300 -0.125 0.000 1.254 141 P CA 0.053 62.774 63.100 -0.631 0.000 0.795 141 P CB 0.899 32.329 31.700 -0.450 0.000 1.022 142 K N -0.702 119.394 120.400 -0.506 0.000 2.439 142 K HA 0.012 4.332 4.320 0.000 0.000 0.197 142 K C 0.015 176.659 176.600 0.073 0.000 1.041 142 K CA 0.595 56.674 56.287 -0.347 0.000 0.970 142 K CB -0.346 31.393 32.500 -1.268 0.000 0.773 142 K HN 0.262 nan 8.250 nan 0.000 0.479 143 D N 1.815 122.161 120.400 -0.091 0.000 2.348 143 D HA 0.252 4.892 4.640 0.000 0.000 0.253 143 D C -0.374 175.863 176.300 -0.106 0.000 1.161 143 D CA 0.352 54.289 54.000 -0.105 0.000 0.876 143 D CB 1.119 41.816 40.800 -0.173 0.000 1.160 143 D HN 0.253 nan 8.370 nan 0.000 0.459 144 I N 1.658 122.204 120.570 -0.040 0.000 2.800 144 I HA 0.152 4.322 4.170 0.000 0.000 0.294 144 I C -1.782 174.353 176.117 0.030 0.000 1.538 144 I CA -0.669 60.584 61.300 -0.078 0.000 1.010 144 I CB 2.007 39.829 38.000 -0.296 0.000 1.381 144 I HN 0.122 nan 8.210 nan 0.000 0.462 145 N N 4.181 122.887 118.700 0.010 0.000 2.335 145 N HA 0.620 5.360 4.740 0.000 0.000 0.304 145 N C -1.694 173.839 175.510 0.038 0.000 1.135 145 N CA -0.383 52.704 53.050 0.061 0.000 0.817 145 N CB 3.017 41.529 38.487 0.042 0.000 1.294 145 N HN 0.319 nan 8.380 nan 0.000 0.497 146 V N 1.652 121.611 119.914 0.076 0.000 2.483 146 V HA 0.320 4.440 4.120 0.000 0.000 0.297 146 V C -0.669 175.461 176.094 0.060 0.000 1.027 146 V CA -0.683 61.637 62.300 0.034 0.000 0.855 146 V CB 1.398 33.261 31.823 0.067 0.000 0.995 146 V HN 0.530 nan 8.190 nan 0.000 0.424 147 K N 5.730 126.114 120.400 -0.027 0.000 2.185 147 K HA 0.395 4.715 4.320 0.000 0.000 0.269 147 K C -1.673 174.883 176.600 -0.072 0.000 0.987 147 K CA -0.588 55.708 56.287 0.014 0.000 0.865 147 K CB 1.107 33.605 32.500 -0.004 0.000 1.090 147 K HN 0.692 nan 8.250 nan 0.000 0.450 148 W N 4.222 125.541 121.300 0.031 0.000 2.329 148 W HA 0.337 4.997 4.660 0.000 0.000 0.312 148 W C -0.357 176.173 176.519 0.018 0.000 1.054 148 W CA -0.532 56.837 57.345 0.040 0.000 1.245 148 W CB 1.351 30.842 29.460 0.052 0.000 1.255 148 W HN 0.288 nan 8.180 nan 0.000 0.436 149 K N 5.044 125.543 120.400 0.164 0.000 2.394 149 K HA 0.506 4.826 4.320 0.000 0.000 0.260 149 K C -0.657 175.967 176.600 0.041 0.000 0.967 149 K CA -0.699 55.635 56.287 0.077 0.000 0.855 149 K CB 1.789 34.292 32.500 0.006 0.000 1.101 149 K HN 0.341 nan 8.250 nan 0.000 0.433 150 I N 2.809 123.350 120.570 -0.047 0.000 2.321 150 I HA 0.069 4.239 4.170 0.000 0.000 0.291 150 I C -0.408 175.557 176.117 -0.253 0.000 0.998 150 I CA -0.383 60.753 61.300 -0.273 0.000 1.227 150 I CB 1.188 38.897 38.000 -0.485 0.000 1.368 150 I HN 0.717 nan 8.210 nan 0.000 0.466 151 D N 5.525 125.770 120.400 -0.258 0.000 2.686 151 D HA -0.193 4.447 4.640 0.000 0.000 0.235 151 D C 1.076 177.328 176.300 -0.079 0.000 1.160 151 D CA 1.554 55.472 54.000 -0.137 0.000 0.645 151 D CB -0.785 39.988 40.800 -0.045 0.000 1.039 151 D HN 1.088 nan 8.370 nan 0.000 0.423 152 G N -1.062 107.693 108.800 -0.075 0.000 2.304 152 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 152 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 152 G C 0.396 175.277 174.900 -0.032 0.000 1.014 152 G CA 0.501 45.574 45.100 -0.045 0.000 0.619 152 G HN 1.299 nan 8.290 nan 0.000 0.525 153 S N 0.512 116.189 115.700 -0.038 0.000 2.422 153 S HA 0.618 5.088 4.470 0.000 0.000 0.298 153 S C 0.060 174.654 174.600 -0.009 0.000 1.118 153 S CA 0.270 58.458 58.200 -0.020 0.000 1.083 153 S CB 2.195 65.386 63.200 -0.015 0.000 0.971 153 S HN 0.658 nan 8.310 nan 0.000 0.478 154 E N 1.474 121.682 120.200 0.014 0.000 2.492 154 E HA 0.033 4.383 4.350 0.000 0.000 0.266 154 E C -0.080 176.553 176.600 0.056 0.000 1.047 154 E CA 0.042 56.469 56.400 0.046 0.000 0.968 154 E CB 0.450 30.177 29.700 0.044 0.000 0.960 154 E HN 0.619 nan 8.360 nan 0.000 0.452 155 R N 1.235 121.800 120.500 0.109 0.000 2.725 155 R HA 0.208 4.548 4.340 0.000 0.000 0.277 155 R C -0.608 175.757 176.300 0.108 0.000 0.987 155 R CA -0.133 56.023 56.100 0.094 0.000 0.901 155 R CB 1.316 31.678 30.300 0.104 0.000 1.207 155 R HN 0.661 nan 8.270 nan 0.000 0.463 156 Q N 0.764 120.598 119.800 0.057 0.000 2.123 156 Q HA 0.303 4.643 4.340 0.000 0.000 0.244 156 Q C -0.557 175.449 176.000 0.009 0.000 0.769 156 Q CA -0.288 55.545 55.803 0.049 0.000 0.938 156 Q CB 0.844 29.613 28.738 0.051 0.000 1.170 156 Q HN 0.482 nan 8.270 nan 0.000 0.469 157 N N 0.418 119.113 118.700 -0.007 0.000 2.529 157 N HA 0.358 5.098 4.740 0.000 0.000 0.278 157 N C 0.683 176.152 175.510 -0.068 0.000 1.146 157 N CA 1.105 54.141 53.050 -0.023 0.000 0.980 157 N CB 1.121 39.604 38.487 -0.008 0.000 1.124 157 N HN 0.274 nan 8.380 nan 0.000 0.458 158 G N -0.145 108.615 108.800 -0.068 0.000 2.184 158 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 158 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 158 G C -0.154 174.648 174.900 -0.163 0.000 0.975 158 G CA 0.236 45.273 45.100 -0.106 0.000 0.642 158 G HN 0.471 nan 8.290 nan 0.000 0.536 159 V N 1.963 121.780 119.914 -0.162 0.000 2.405 159 V HA 0.495 4.615 4.120 0.000 0.000 0.264 159 V C 0.707 176.749 176.094 -0.087 0.000 1.048 159 V CA 0.074 62.255 62.300 -0.197 0.000 0.966 159 V CB 1.115 32.840 31.823 -0.164 0.000 1.015 159 V HN 0.316 nan 8.190 nan 0.000 0.477 160 L N 6.018 127.183 121.223 -0.098 0.000 2.305 160 L HA 0.559 4.899 4.340 0.000 0.000 0.284 160 L C 0.137 176.955 176.870 -0.087 0.000 1.013 160 L CA -0.306 54.501 54.840 -0.055 0.000 0.819 160 L CB 1.397 43.425 42.059 -0.051 0.000 1.227 160 L HN 0.569 nan 8.230 nan 0.000 0.417 161 N N 1.274 119.894 118.700 -0.134 0.000 2.485 161 N HA 0.523 5.263 4.740 0.000 0.000 0.280 161 N C -0.895 174.276 175.510 -0.565 0.000 1.205 161 N CA -0.389 52.417 53.050 -0.407 0.000 0.959 161 N CB 2.148 40.253 38.487 -0.636 0.000 1.206 161 N HN 0.416 nan 8.380 nan 0.000 0.545 162 S N -0.061 115.147 115.700 -0.821 0.000 2.592 162 S HA 0.464 4.934 4.470 0.000 0.000 0.275 162 S C -1.888 172.447 174.600 -0.443 0.000 1.169 162 S CA -0.759 57.178 58.200 -0.437 0.000 0.958 162 S CB 0.509 63.633 63.200 -0.126 0.000 1.095 162 S HN 0.425 nan 8.310 nan 0.000 0.471 163 W N 2.649 124.019 121.300 0.117 0.000 2.639 163 W HA 0.485 5.145 4.660 0.000 0.000 0.347 163 W C 0.349 176.932 176.519 0.106 0.000 1.067 163 W CA -0.845 56.586 57.345 0.143 0.000 1.218 163 W CB 1.675 31.231 29.460 0.160 0.000 1.393 163 W HN 0.730 nan 8.180 nan 0.000 0.557 164 T N -1.442 113.295 114.554 0.304 0.000 2.929 164 T HA 0.327 4.677 4.350 0.000 0.000 0.284 164 T C -0.471 174.348 174.700 0.199 0.000 1.014 164 T CA -0.564 61.636 62.100 0.167 0.000 1.051 164 T CB 1.916 70.807 68.868 0.039 0.000 1.028 164 T HN 0.182 nan 8.240 nan 0.000 0.485 165 D N 1.015 121.480 120.400 0.109 0.000 2.360 165 D HA 0.173 4.813 4.640 0.000 0.000 0.242 165 D C 0.334 176.542 176.300 -0.154 0.000 1.184 165 D CA -0.060 53.990 54.000 0.083 0.000 0.930 165 D CB 0.458 41.291 40.800 0.055 0.000 1.161 165 D HN 0.670 nan 8.370 nan 0.000 0.447 166 Q N 1.196 120.760 119.800 -0.393 0.000 2.398 166 Q HA -0.124 4.216 4.340 0.000 0.000 0.329 166 Q C -0.744 175.042 176.000 -0.357 0.000 1.079 166 Q CA 0.269 55.605 55.803 -0.779 0.000 1.041 166 Q CB 0.366 28.795 28.738 -0.515 0.000 1.084 166 Q HN 0.391 nan 8.270 nan 0.000 0.386 167 D N 1.207 121.401 120.400 -0.343 0.000 2.424 167 D HA -0.002 4.638 4.640 0.000 0.000 0.244 167 D C 0.294 176.519 176.300 -0.124 0.000 1.134 167 D CA 0.225 54.115 54.000 -0.183 0.000 0.881 167 D CB 0.811 41.515 40.800 -0.161 0.000 1.191 167 D HN 0.522 nan 8.370 nan 0.000 0.445 168 S N 2.807 118.461 115.700 -0.076 0.000 2.710 168 S HA 0.078 4.548 4.470 0.000 0.000 0.224 168 S C 0.883 175.465 174.600 -0.031 0.000 0.948 168 S CA -0.262 57.914 58.200 -0.039 0.000 0.949 168 S CB 0.091 63.282 63.200 -0.015 0.000 0.778 168 S HN 0.383 nan 8.310 nan 0.000 0.498 169 K N 1.714 122.087 120.400 -0.046 0.000 2.350 169 K HA 0.129 4.449 4.320 0.000 0.000 0.196 169 K C 0.476 177.054 176.600 -0.038 0.000 1.084 169 K CA 0.931 57.196 56.287 -0.035 0.000 0.967 169 K CB 0.073 32.550 32.500 -0.038 0.000 0.950 169 K HN 0.636 nan 8.250 nan 0.000 0.512 170 D N -1.244 119.123 120.400 -0.055 0.000 2.523 170 D HA 0.077 4.717 4.640 0.000 0.000 0.269 170 D C -0.357 175.895 176.300 -0.080 0.000 1.374 170 D CA -0.030 53.936 54.000 -0.057 0.000 0.820 170 D CB 0.340 41.113 40.800 -0.045 0.000 1.211 170 D HN -0.140 nan 8.370 nan 0.000 0.502 171 S N -0.410 115.232 115.700 -0.095 0.000 3.382 171 S HA -0.176 4.294 4.470 0.000 0.000 0.293 171 S C 0.668 175.203 174.600 -0.109 0.000 1.262 171 S CA 1.381 59.511 58.200 -0.115 0.000 0.969 171 S CB -2.322 60.806 63.200 -0.119 0.000 1.136 171 S HN 0.883 nan 8.310 nan 0.000 0.635 172 T N -1.706 112.780 114.554 -0.113 0.000 2.876 172 T HA 0.809 5.159 4.350 0.000 0.000 0.277 172 T C -0.281 174.251 174.700 -0.280 0.000 0.997 172 T CA -0.650 61.446 62.100 -0.006 0.000 0.966 172 T CB 1.007 69.889 68.868 0.024 0.000 1.312 172 T HN 0.143 nan 8.240 nan 0.000 0.598 173 Y N -1.027 119.094 120.300 -0.298 0.000 2.633 173 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 173 Y C 0.153 175.524 175.900 -0.882 0.000 1.045 173 Y CA -0.926 56.855 58.100 -0.531 0.000 1.098 173 Y CB 2.511 40.631 38.460 -0.567 0.000 1.296 173 Y HN 0.835 nan 8.280 nan 0.000 0.494 174 S N 1.583 117.069 115.700 -0.356 0.000 2.537 174 S HA 0.596 5.066 4.470 0.000 0.000 0.270 174 S C -1.373 173.343 174.600 0.194 0.000 1.142 174 S CA -0.868 57.268 58.200 -0.107 0.000 0.870 174 S CB 2.017 65.172 63.200 -0.075 0.000 1.112 174 S HN 0.598 nan 8.310 nan 0.000 0.466 175 M N 2.352 122.176 119.600 0.374 0.000 2.690 175 M HA 0.654 5.134 4.480 0.000 0.000 0.302 175 M C -1.480 174.880 176.300 0.100 0.000 1.234 175 M CA -0.545 54.849 55.300 0.157 0.000 0.853 175 M CB 2.199 34.901 32.600 0.171 0.000 1.748 175 M HN 0.824 nan 8.290 nan 0.000 0.469 176 S N 1.120 116.800 115.700 -0.034 0.000 2.736 176 S HA 0.471 4.941 4.470 0.000 0.000 0.285 176 S C -1.087 173.531 174.600 0.030 0.000 1.163 176 S CA -0.667 57.623 58.200 0.151 0.000 1.025 176 S CB 1.543 64.863 63.200 0.200 0.000 1.030 176 S HN 0.611 nan 8.310 nan 0.000 0.486 177 S N 2.384 118.172 115.700 0.147 0.000 2.442 177 S HA 0.710 5.180 4.470 0.000 0.000 0.297 177 S C -0.649 174.068 174.600 0.193 0.000 1.131 177 S CA -0.236 58.077 58.200 0.188 0.000 1.092 177 S CB 0.773 64.238 63.200 0.442 0.000 0.998 177 S HN 0.785 nan 8.310 nan 0.000 0.478 178 T N 5.434 119.985 114.554 -0.005 0.000 2.840 178 T HA 0.387 4.737 4.350 0.000 0.000 0.287 178 T C -1.138 173.357 174.700 -0.341 0.000 0.991 178 T CA -0.426 61.593 62.100 -0.135 0.000 0.964 178 T CB 1.025 69.834 68.868 -0.098 0.000 0.954 178 T HN 0.507 nan 8.240 nan 0.000 0.438 179 L N 4.525 125.394 121.223 -0.590 0.000 2.262 179 L HA 0.543 4.883 4.340 0.000 0.000 0.288 179 L C -0.220 176.419 176.870 -0.385 0.000 1.035 179 L CA 0.082 54.527 54.840 -0.658 0.000 0.820 179 L CB 0.605 41.965 42.059 -1.166 0.000 1.204 179 L HN 0.540 nan 8.230 nan 0.000 0.424 180 T N 6.945 121.346 114.554 -0.257 0.000 2.781 180 T HA 0.583 4.933 4.350 0.000 0.000 0.305 180 T C -0.024 174.601 174.700 -0.124 0.000 1.001 180 T CA -0.188 61.804 62.100 -0.180 0.000 0.950 180 T CB 0.180 68.970 68.868 -0.131 0.000 0.955 180 T HN 0.440 nan 8.240 nan 0.000 0.471 181 L N 2.353 123.509 121.223 -0.112 0.000 2.303 181 L HA 0.661 5.001 4.340 0.000 0.000 0.266 181 L C 1.111 177.976 176.870 -0.008 0.000 1.011 181 L CA -1.237 53.590 54.840 -0.022 0.000 0.818 181 L CB 1.760 43.856 42.059 0.061 0.000 1.326 181 L HN 0.564 nan 8.230 nan 0.000 0.435 182 T N -3.216 111.365 114.554 0.046 0.000 2.816 182 T HA 0.179 4.529 4.350 0.000 0.000 0.282 182 T C 0.886 175.652 174.700 0.111 0.000 0.993 182 T CA -0.552 61.578 62.100 0.050 0.000 0.994 182 T CB 1.312 70.210 68.868 0.051 0.000 1.025 182 T HN 0.673 nan 8.240 nan 0.000 0.529 183 K N 0.499 120.961 120.400 0.103 0.000 2.020 183 K HA -0.224 4.096 4.320 0.000 0.000 0.212 183 K C 1.504 178.218 176.600 0.190 0.000 1.050 183 K CA 2.296 58.684 56.287 0.168 0.000 0.929 183 K CB -0.511 32.055 32.500 0.110 0.000 0.714 183 K HN 0.679 nan 8.250 nan 0.000 0.443 184 D N 0.398 120.869 120.400 0.119 0.000 2.120 184 D HA -0.221 4.419 4.640 0.000 0.000 0.191 184 D C 1.802 178.176 176.300 0.123 0.000 0.994 184 D CA 1.745 55.801 54.000 0.093 0.000 0.838 184 D CB -0.452 40.386 40.800 0.062 0.000 0.976 184 D HN 0.309 nan 8.370 nan 0.000 0.447 185 E N -0.771 119.515 120.200 0.144 0.000 2.187 185 E HA -0.256 4.094 4.350 0.000 0.000 0.199 185 E C 1.922 178.716 176.600 0.323 0.000 1.004 185 E CA 1.044 57.561 56.400 0.194 0.000 0.813 185 E CB -0.390 29.413 29.700 0.171 0.000 0.736 185 E HN 0.464 nan 8.360 nan 0.000 0.468 186 Y N 0.976 121.381 120.300 0.175 0.000 2.286 186 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 186 Y C 1.787 177.826 175.900 0.232 0.000 1.124 186 Y CA 1.579 59.825 58.100 0.243 0.000 1.178 186 Y CB -0.072 38.461 38.460 0.121 0.000 1.010 186 Y HN 0.010 nan 8.280 nan 0.000 0.536 187 E N 1.114 121.333 120.200 0.031 0.000 2.085 187 E HA -0.216 4.134 4.350 0.000 0.000 0.194 187 E C 1.199 177.736 176.600 -0.105 0.000 0.994 187 E CA 1.583 57.927 56.400 -0.093 0.000 0.801 187 E CB -0.533 29.158 29.700 -0.015 0.000 0.743 187 E HN 0.636 nan 8.360 nan 0.000 0.453 188 R N 1.084 121.538 120.500 -0.077 0.000 4.609 188 R HA 0.195 4.535 4.340 0.000 0.000 0.235 188 R C -0.272 175.770 176.300 -0.429 0.000 1.836 188 R CA 0.072 56.050 56.100 -0.202 0.000 1.564 188 R CB -0.222 29.953 30.300 -0.208 0.000 1.382 188 R HN 0.011 nan 8.270 nan 0.000 0.776 189 H N -0.221 118.787 119.070 -0.104 0.000 3.121 189 H HA 0.113 4.669 4.556 0.000 0.000 0.337 189 H C -0.757 174.440 175.328 -0.218 0.000 1.198 189 H CA -0.897 55.045 56.048 -0.177 0.000 1.274 189 H CB 1.819 31.445 29.762 -0.227 0.000 1.954 189 H HN 0.259 nan 8.280 nan 0.000 0.531 190 N N 0.672 119.305 118.700 -0.111 0.000 2.418 190 N HA -0.030 4.710 4.740 0.000 0.000 0.199 190 N C 0.065 175.435 175.510 -0.232 0.000 1.044 190 N CA 0.406 53.369 53.050 -0.145 0.000 0.943 190 N CB 0.467 38.888 38.487 -0.110 0.000 1.154 190 N HN 0.471 nan 8.380 nan 0.000 0.467 191 S N -0.260 115.271 115.700 -0.283 0.000 2.451 191 S HA 0.397 4.867 4.470 0.000 0.000 0.301 191 S C -1.282 173.083 174.600 -0.391 0.000 1.116 191 S CA -0.737 57.279 58.200 -0.306 0.000 1.093 191 S CB 0.869 63.963 63.200 -0.178 0.000 1.017 191 S HN 0.201 nan 8.310 nan 0.000 0.482 192 Y N 1.599 121.728 120.300 -0.285 0.000 2.352 192 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 192 Y C 1.017 176.946 175.900 0.048 0.000 0.992 192 Y CA -0.512 57.593 58.100 0.009 0.000 1.100 192 Y CB 2.122 40.740 38.460 0.262 0.000 1.192 192 Y HN 0.938 nan 8.280 nan 0.000 0.458 193 T N -0.645 113.987 114.554 0.129 0.000 2.926 193 T HA 0.641 4.991 4.350 0.000 0.000 0.289 193 T C -1.135 173.336 174.700 -0.383 0.000 1.054 193 T CA -0.844 61.219 62.100 -0.062 0.000 1.015 193 T CB 1.716 70.541 68.868 -0.072 0.000 1.167 193 T HN 0.800 nan 8.240 nan 0.000 0.526 194 c N 2.348 120.668 118.600 -0.468 0.000 2.679 194 c HA 0.543 5.113 4.570 0.000 0.000 0.354 194 c C -0.672 173.185 174.090 -0.389 0.000 1.067 194 c CA -0.375 55.494 56.329 -0.767 0.000 1.317 194 c CB -0.404 41.570 42.510 -0.894 0.000 1.843 194 c HN 0.978 nan 8.230 nan 0.000 0.459 195 E N 3.285 123.302 120.200 -0.306 0.000 2.231 195 E HA 0.629 4.979 4.350 0.000 0.000 0.277 195 E C -0.333 176.191 176.600 -0.127 0.000 0.999 195 E CA -0.291 56.011 56.400 -0.163 0.000 0.827 195 E CB 2.010 31.647 29.700 -0.104 0.000 1.101 195 E HN 0.811 nan 8.360 nan 0.000 0.393 196 A N 2.490 125.257 122.820 -0.089 0.000 2.340 196 A HA 0.391 4.711 4.320 0.000 0.000 0.297 196 A C -0.490 177.072 177.584 -0.037 0.000 1.195 196 A CA -0.716 51.280 52.037 -0.068 0.000 0.769 196 A CB 0.960 19.912 19.000 -0.080 0.000 1.163 196 A HN 0.461 nan 8.150 nan 0.000 0.472 197 T N 3.516 118.056 114.554 -0.025 0.000 2.733 197 T HA 0.462 4.812 4.350 0.000 0.000 0.294 197 T C -0.457 174.249 174.700 0.011 0.000 0.956 197 T CA 0.089 62.185 62.100 -0.007 0.000 0.987 197 T CB 0.071 68.930 68.868 -0.016 0.000 0.920 197 T HN 0.670 nan 8.240 nan 0.000 0.470 198 H N 2.199 121.220 119.070 -0.082 0.000 2.806 198 H HA 0.291 4.847 4.556 0.000 0.000 0.367 198 H C 0.825 176.128 175.328 -0.042 0.000 1.136 198 H CA -0.758 55.234 56.048 -0.092 0.000 1.178 198 H CB 1.799 31.482 29.762 -0.132 0.000 1.718 198 H HN 0.610 nan 8.280 nan 0.000 0.540 199 K N 1.626 121.754 120.400 -0.454 0.000 2.304 199 K HA -0.180 4.140 4.320 0.000 0.000 0.204 199 K C 0.987 177.615 176.600 0.046 0.000 1.044 199 K CA 2.323 58.487 56.287 -0.205 0.000 0.932 199 K CB 0.068 32.384 32.500 -0.307 0.000 0.735 199 K HN 0.652 nan 8.250 nan 0.000 0.468 200 T N -2.916 111.815 114.554 0.295 0.000 3.067 200 T HA 0.043 4.393 4.350 0.000 0.000 0.257 200 T C 0.800 175.576 174.700 0.125 0.000 1.105 200 T CA 0.147 62.380 62.100 0.222 0.000 1.104 200 T CB 0.308 69.327 68.868 0.253 0.000 0.925 200 T HN 0.065 nan 8.240 nan 0.000 0.498 201 S N 1.102 116.868 115.700 0.111 0.000 2.733 201 S HA 0.425 4.895 4.470 0.000 0.000 0.294 201 S C 1.167 175.790 174.600 0.037 0.000 1.149 201 S CA -0.140 58.096 58.200 0.060 0.000 1.034 201 S CB 1.505 64.735 63.200 0.049 0.000 1.015 201 S HN 0.423 nan 8.310 nan 0.000 0.486 202 T N 1.922 116.490 114.554 0.023 0.000 2.720 202 T HA -0.024 4.326 4.350 0.000 0.000 0.268 202 T C 0.841 175.544 174.700 0.006 0.000 1.037 202 T CA 1.042 63.148 62.100 0.010 0.000 1.144 202 T CB -0.434 68.438 68.868 0.007 0.000 0.864 202 T HN 0.487 nan 8.240 nan 0.000 0.444 203 S N 4.212 119.916 115.700 0.008 0.000 2.499 203 S HA 0.383 4.853 4.470 0.000 0.000 0.275 203 S C -2.301 172.299 174.600 0.000 0.000 1.257 203 S CA -1.191 57.010 58.200 0.002 0.000 1.050 203 S CB 0.887 64.088 63.200 0.001 0.000 0.937 203 S HN 0.452 nan 8.310 nan 0.000 0.490 204 P HA 0.159 nan 4.420 nan 0.000 0.267 204 P C -0.628 176.658 177.300 -0.022 0.000 1.205 204 P CA -0.147 62.944 63.100 -0.015 0.000 0.765 204 P CB 0.374 32.060 31.700 -0.023 0.000 0.828 205 I N 3.797 124.351 120.570 -0.025 0.000 2.452 205 I HA 0.102 4.272 4.170 0.000 0.000 0.287 205 I C 1.008 177.094 176.117 -0.052 0.000 1.079 205 I CA -0.360 60.921 61.300 -0.031 0.000 1.387 205 I CB 0.843 38.826 38.000 -0.028 0.000 1.404 205 I HN 0.198 nan 8.210 nan 0.000 0.522 206 V N 4.356 124.239 119.914 -0.052 0.000 2.919 206 V HA 0.730 4.850 4.120 0.000 0.000 0.316 206 V C -0.578 175.476 176.094 -0.068 0.000 1.077 206 V CA -0.739 61.517 62.300 -0.073 0.000 0.977 206 V CB 2.270 34.054 31.823 -0.064 0.000 1.039 206 V HN 0.595 nan 8.190 nan 0.000 0.441 207 K N 1.841 122.188 120.400 -0.088 0.000 2.565 207 K HA 0.672 4.992 4.320 0.000 0.000 0.251 207 K C -1.200 175.372 176.600 -0.046 0.000 0.956 207 K CA -0.249 55.997 56.287 -0.068 0.000 0.809 207 K CB 2.225 34.672 32.500 -0.088 0.000 1.267 207 K HN 0.974 nan 8.250 nan 0.000 0.438 208 S N 1.312 117.022 115.700 0.018 0.000 2.811 208 S HA 0.847 5.317 4.470 0.000 0.000 0.311 208 S C -1.288 173.455 174.600 0.238 0.000 1.152 208 S CA -0.837 57.423 58.200 0.100 0.000 0.864 208 S CB 1.510 64.726 63.200 0.027 0.000 1.226 208 S HN 0.544 nan 8.310 nan 0.000 0.541 209 F N -0.330 119.655 119.950 0.059 0.000 2.704 209 F HA 0.625 5.152 4.527 0.000 0.000 0.312 209 F C -2.046 173.837 175.800 0.138 0.000 1.108 209 F CA -0.886 57.157 58.000 0.071 0.000 1.005 209 F CB 0.489 39.523 39.000 0.057 0.000 1.277 209 F HN 0.383 nan 8.300 nan 0.000 0.445 210 N N 2.733 121.381 118.700 -0.087 0.000 2.430 210 N HA 0.397 5.137 4.740 0.000 0.000 0.292 210 N C 0.610 176.097 175.510 -0.039 0.000 1.051 210 N CA -0.869 52.083 53.050 -0.163 0.000 0.917 210 N CB 1.902 40.358 38.487 -0.052 0.000 1.164 210 N HN 0.787 nan 8.380 nan 0.000 0.484 211 R N 0.980 121.429 120.500 -0.085 0.000 2.303 211 R HA -0.129 4.211 4.340 0.000 0.000 0.225 211 R C -0.147 176.199 176.300 0.077 0.000 1.114 211 R CA 0.996 57.132 56.100 0.061 0.000 1.007 211 R CB -0.259 29.989 30.300 -0.088 0.000 0.861 211 R HN 0.741 nan 8.270 nan 0.000 0.471 212 N N 0.000 118.726 118.700 0.043 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.074 53.050 0.040 0.000 0.885 212 N CB 0.000 38.492 38.487 0.009 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667