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 3g5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQDII SNIGWLQQKP GKSFAGLIYH DATA SEQUENCE GTNLSDGVPS RFSGSGSGAD YSLTISSLES EDFADYYcVQ YAQFPWTFGG DATA SEQUENCE GTKLEIARAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.827 40.800 0.045 0.000 0.688 2 I N 1.086 121.661 120.570 0.010 0.000 2.556 2 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 2 I C -0.612 175.496 176.117 -0.016 0.000 1.114 2 I CA -0.498 60.792 61.300 -0.016 0.000 1.418 2 I CB 0.428 38.400 38.000 -0.047 0.000 1.394 2 I HN 0.297 nan 8.210 nan 0.000 0.552 3 L N 9.316 130.530 121.223 -0.015 0.000 2.278 3 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 3 L C -0.460 176.397 176.870 -0.022 0.000 1.072 3 L CA -0.103 54.738 54.840 0.002 0.000 0.819 3 L CB 0.870 42.945 42.059 0.026 0.000 1.176 3 L HN 0.602 nan 8.230 nan 0.000 0.435 4 M N 4.800 124.396 119.600 -0.006 0.000 2.497 4 M HA 0.193 4.673 4.480 -0.000 0.000 0.336 4 M C -0.036 176.293 176.300 0.048 0.000 1.378 4 M CA 0.111 55.403 55.300 -0.014 0.000 1.375 4 M CB -0.506 32.073 32.600 -0.034 0.000 1.337 4 M HN 0.561 nan 8.290 nan 0.000 0.461 5 T N 2.687 117.286 114.554 0.075 0.000 2.738 5 T HA 0.236 4.586 4.350 -0.000 0.000 0.294 5 T C 0.331 175.128 174.700 0.161 0.000 0.914 5 T CA -0.234 61.952 62.100 0.143 0.000 1.052 5 T CB 0.451 69.460 68.868 0.235 0.000 0.897 5 T HN 0.491 nan 8.240 nan 0.000 0.522 6 Q N 2.155 122.038 119.800 0.139 0.000 2.230 6 Q HA 0.564 4.904 4.340 -0.000 0.000 0.253 6 Q C -0.641 175.442 176.000 0.139 0.000 0.919 6 Q CA -0.517 55.380 55.803 0.157 0.000 0.908 6 Q CB 1.132 29.959 28.738 0.149 0.000 1.245 6 Q HN 0.661 nan 8.270 nan 0.000 0.437 7 S N 3.870 119.660 115.700 0.150 0.000 2.546 7 S HA 0.647 5.117 4.470 -0.000 0.000 0.272 7 S C -2.812 171.846 174.600 0.097 0.000 1.140 7 S CA -1.274 56.991 58.200 0.108 0.000 0.920 7 S CB 1.618 64.873 63.200 0.091 0.000 1.083 7 S HN 0.502 nan 8.310 nan 0.000 0.476 8 P HA 0.325 nan 4.420 nan 0.000 0.281 8 P C 0.415 177.754 177.300 0.065 0.000 1.264 8 P CA -0.468 62.668 63.100 0.060 0.000 0.824 8 P CB 1.461 33.189 31.700 0.046 0.000 1.092 9 S N 0.118 115.853 115.700 0.057 0.000 2.423 9 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 9 S C 0.801 175.432 174.600 0.052 0.000 1.014 9 S CA 1.200 59.432 58.200 0.053 0.000 0.965 9 S CB -0.464 62.765 63.200 0.048 0.000 0.785 9 S HN 0.761 nan 8.310 nan 0.000 0.495 10 S N -1.356 114.378 115.700 0.056 0.000 2.588 10 S HA 0.737 5.207 4.470 -0.000 0.000 0.269 10 S C -0.899 173.747 174.600 0.076 0.000 1.157 10 S CA -1.034 57.207 58.200 0.070 0.000 0.824 10 S CB 1.567 64.806 63.200 0.065 0.000 1.126 10 S HN 0.274 nan 8.310 nan 0.000 0.464 11 M N 0.669 120.331 119.600 0.102 0.000 3.053 11 M HA 0.656 5.136 4.480 -0.000 0.000 0.281 11 M C -1.202 175.185 176.300 0.144 0.000 1.304 11 M CA -0.721 54.644 55.300 0.107 0.000 0.767 11 M CB 2.607 35.265 32.600 0.096 0.000 1.730 11 M HN 0.744 nan 8.290 nan 0.000 0.437 12 S N 0.894 116.681 115.700 0.147 0.000 2.708 12 S HA 0.307 4.777 4.470 -0.000 0.000 0.141 12 S C -0.664 174.023 174.600 0.145 0.000 1.349 12 S CA -0.800 57.497 58.200 0.162 0.000 1.206 12 S CB 0.226 63.515 63.200 0.149 0.000 1.603 12 S HN 0.547 nan 8.310 nan 0.000 0.415 13 V N -0.519 119.525 119.914 0.216 0.000 3.214 13 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 13 V C 0.679 176.866 176.094 0.154 0.000 1.078 13 V CA -0.434 61.975 62.300 0.181 0.000 1.077 13 V CB 1.499 33.425 31.823 0.172 0.000 1.121 13 V HN 0.426 nan 8.190 nan 0.000 0.468 14 S N 0.666 116.425 115.700 0.097 0.000 2.669 14 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 14 S C -0.162 174.513 174.600 0.125 0.000 1.225 14 S CA -0.758 57.462 58.200 0.034 0.000 0.991 14 S CB 0.498 63.700 63.200 0.003 0.000 0.987 14 S HN 0.696 nan 8.310 nan 0.000 0.552 15 L N 1.890 123.143 121.223 0.051 0.000 2.456 15 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 15 L C 1.634 178.554 176.870 0.084 0.000 1.189 15 L CA 0.566 55.478 54.840 0.121 0.000 0.846 15 L CB 0.106 42.189 42.059 0.041 0.000 1.111 15 L HN 1.065 nan 8.230 nan 0.000 0.475 16 G N 1.487 110.339 108.800 0.086 0.000 2.162 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 16 G C 0.163 175.065 174.900 0.004 0.000 0.976 16 G CA 0.116 45.231 45.100 0.025 0.000 0.655 16 G HN 0.643 nan 8.290 nan 0.000 0.533 17 D N -0.093 120.324 120.400 0.030 0.000 2.440 17 D HA 0.668 5.308 4.640 -0.000 0.000 0.269 17 D C 0.579 176.843 176.300 -0.061 0.000 1.249 17 D CA 0.597 54.598 54.000 0.002 0.000 1.055 17 D CB 0.615 41.443 40.800 0.045 0.000 1.104 17 D HN 0.064 nan 8.370 nan 0.000 0.561 18 T N -0.125 114.382 114.554 -0.078 0.000 2.921 18 T HA 0.482 4.832 4.350 -0.000 0.000 0.297 18 T C -0.820 173.799 174.700 -0.135 0.000 1.013 18 T CA -0.557 61.462 62.100 -0.135 0.000 0.990 18 T CB 1.449 70.242 68.868 -0.125 0.000 1.023 18 T HN -0.014 nan 8.240 nan 0.000 0.447 19 V N 2.126 121.921 119.914 -0.198 0.000 2.715 19 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 19 V C -0.102 175.867 176.094 -0.208 0.000 1.054 19 V CA -0.684 61.506 62.300 -0.184 0.000 0.928 19 V CB 2.161 33.857 31.823 -0.212 0.000 1.007 19 V HN 0.855 nan 8.190 nan 0.000 0.437 20 S N 4.024 119.629 115.700 -0.158 0.000 2.596 20 S HA 0.711 5.181 4.470 -0.000 0.000 0.318 20 S C -0.900 173.622 174.600 -0.131 0.000 1.097 20 S CA -0.429 57.675 58.200 -0.160 0.000 1.080 20 S CB 0.389 63.524 63.200 -0.109 0.000 0.991 20 S HN 0.493 nan 8.310 nan 0.000 0.471 21 I N 4.361 124.821 120.570 -0.183 0.000 2.362 21 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 21 I C 0.293 176.419 176.117 0.016 0.000 0.994 21 I CA -0.422 60.830 61.300 -0.079 0.000 1.158 21 I CB 2.109 40.057 38.000 -0.087 0.000 1.315 21 I HN 0.602 nan 8.210 nan 0.000 0.451 22 T N 2.747 117.378 114.554 0.130 0.000 2.779 22 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 22 T C -0.612 174.273 174.700 0.308 0.000 0.987 22 T CA -0.674 61.551 62.100 0.209 0.000 0.966 22 T CB 1.230 70.169 68.868 0.118 0.000 0.933 22 T HN 0.627 nan 8.240 nan 0.000 0.442 23 c N 4.542 123.398 118.600 0.427 0.000 2.355 23 c HA 0.733 5.303 4.570 -0.000 0.000 0.332 23 c C -0.473 173.807 174.090 0.317 0.000 1.255 23 c CA -0.453 56.076 56.329 0.333 0.000 1.792 23 c CB -0.319 42.337 42.510 0.243 0.000 2.300 23 c HN 1.155 nan 8.230 nan 0.000 0.515 24 H N 3.618 122.774 119.070 0.143 0.000 2.708 24 H HA 0.614 5.170 4.556 -0.000 0.000 0.320 24 H C -0.068 175.314 175.328 0.090 0.000 0.991 24 H CA 0.162 56.282 56.048 0.121 0.000 1.243 24 H CB 1.125 30.937 29.762 0.083 0.000 1.446 24 H HN 0.951 nan 8.280 nan 0.000 0.502 25 A N 3.483 126.107 122.820 -0.327 0.000 2.477 25 A HA 0.189 4.509 4.320 -0.000 0.000 0.246 25 A C 1.545 178.788 177.584 -0.569 0.000 1.078 25 A CA 0.406 52.245 52.037 -0.330 0.000 0.770 25 A CB 0.020 18.954 19.000 -0.110 0.000 1.011 25 A HN 0.962 nan 8.150 nan 0.000 0.494 26 S N 1.417 116.938 115.700 -0.299 0.000 2.474 26 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 26 S C 1.156 175.698 174.600 -0.096 0.000 0.997 26 S CA 1.953 60.052 58.200 -0.167 0.000 0.949 26 S CB -0.175 62.986 63.200 -0.065 0.000 0.766 26 S HN 0.824 nan 8.310 nan 0.000 0.517 27 Q N -1.101 118.640 119.800 -0.099 0.000 1.843 27 Q HA 0.325 4.665 4.340 -0.000 0.000 0.158 27 Q C -0.094 175.891 176.000 -0.024 0.000 0.469 27 Q CA 0.294 56.071 55.803 -0.042 0.000 0.656 27 Q CB 0.587 29.306 28.738 -0.032 0.000 1.214 27 Q HN 0.442 nan 8.270 nan 0.000 0.292 28 D N -0.441 119.949 120.400 -0.016 0.000 2.738 28 D HA 0.086 4.726 4.640 -0.000 0.000 0.345 28 D C -0.725 175.589 176.300 0.023 0.000 1.465 28 D CA -0.100 53.909 54.000 0.014 0.000 0.935 28 D CB 0.333 41.137 40.800 0.007 0.000 1.543 28 D HN 0.387 nan 8.370 nan 0.000 0.399 29 I N 0.352 120.910 120.570 -0.021 0.000 3.475 29 I HA -0.161 4.009 4.170 -0.000 0.000 0.350 29 I C 0.116 176.223 176.117 -0.016 0.000 1.223 29 I CA 0.424 61.674 61.300 -0.084 0.000 1.517 29 I CB 0.119 37.988 38.000 -0.219 0.000 1.308 29 I HN 0.010 nan 8.210 nan 0.000 0.465 30 I N 5.700 126.249 120.570 -0.035 0.000 2.397 30 I HA 0.006 4.176 4.170 -0.000 0.000 0.291 30 I C 1.205 177.319 176.117 -0.006 0.000 1.125 30 I CA 0.184 61.492 61.300 0.014 0.000 1.961 30 I CB -1.502 36.496 38.000 -0.004 0.000 1.508 30 I HN 0.996 nan 8.210 nan 0.000 0.886 31 S N 2.562 118.285 115.700 0.038 0.000 3.261 31 S HA -0.228 4.242 4.470 -0.000 0.000 0.287 31 S C 0.525 174.966 174.600 -0.265 0.000 1.281 31 S CA 0.874 59.060 58.200 -0.022 0.000 1.053 31 S CB -1.752 61.524 63.200 0.127 0.000 1.251 31 S HN 0.786 nan 8.310 nan 0.000 0.659 32 N N 1.280 119.702 118.700 -0.463 0.000 2.971 32 N HA 0.559 5.299 4.740 -0.000 0.000 0.294 32 N C -0.458 174.082 175.510 -1.617 0.000 1.210 32 N CA 0.283 52.755 53.050 -0.963 0.000 1.157 32 N CB 0.253 38.260 38.487 -0.801 0.000 1.450 32 N HN 0.632 nan 8.380 nan 0.000 0.527 33 I N -0.464 119.415 120.570 -1.152 0.000 2.802 33 I HA 0.661 4.831 4.170 -0.000 0.000 0.298 33 I C -0.622 175.405 176.117 -0.149 0.000 1.176 33 I CA -0.802 60.036 61.300 -0.770 0.000 1.025 33 I CB 1.743 39.261 38.000 -0.803 0.000 1.243 33 I HN 0.285 nan 8.210 nan 0.000 0.424 34 G N 4.408 113.173 108.800 -0.059 0.000 2.519 34 G HA2 0.570 4.530 3.960 -0.000 0.000 0.307 34 G HA3 0.570 4.530 3.960 -0.000 0.000 0.307 34 G C -2.513 172.290 174.900 -0.161 0.000 1.266 34 G CA -0.467 44.669 45.100 0.061 0.000 0.970 34 G HN 0.601 nan 8.290 nan 0.000 0.481 35 W N 1.554 122.936 121.300 0.137 0.000 2.463 35 W HA 0.552 5.211 4.660 -0.000 0.000 0.316 35 W C -0.312 176.336 176.519 0.214 0.000 1.004 35 W CA -0.596 56.855 57.345 0.177 0.000 1.309 35 W CB 1.690 31.243 29.460 0.155 0.000 1.288 35 W HN 0.176 nan 8.180 nan 0.000 0.423 36 L N 2.841 124.355 121.223 0.486 0.000 2.343 36 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 36 L C 0.133 177.303 176.870 0.501 0.000 1.056 36 L CA -0.965 54.144 54.840 0.450 0.000 0.804 36 L CB 1.511 43.833 42.059 0.439 0.000 1.203 36 L HN 0.325 nan 8.230 nan 0.000 0.440 37 Q N 2.575 122.558 119.800 0.306 0.000 2.340 37 Q HA 0.324 4.664 4.340 -0.000 0.000 0.268 37 Q C -1.312 174.642 176.000 -0.077 0.000 1.031 37 Q CA -0.688 55.128 55.803 0.021 0.000 0.804 37 Q CB 2.109 30.809 28.738 -0.063 0.000 1.286 37 Q HN 0.598 nan 8.270 nan 0.000 0.448 38 Q N 3.933 123.597 119.800 -0.227 0.000 2.381 38 Q HA 0.317 4.657 4.340 -0.000 0.000 0.263 38 Q C -1.246 174.578 176.000 -0.293 0.000 1.030 38 Q CA -0.493 55.045 55.803 -0.442 0.000 0.772 38 Q CB 1.124 29.426 28.738 -0.727 0.000 1.232 38 Q HN 0.469 nan 8.270 nan 0.000 0.476 39 K N 4.636 124.896 120.400 -0.234 0.000 2.350 39 K HA 0.229 4.549 4.320 -0.000 0.000 0.279 39 K C -2.212 174.311 176.600 -0.128 0.000 1.027 39 K CA -1.639 54.562 56.287 -0.145 0.000 0.969 39 K CB 0.464 32.906 32.500 -0.096 0.000 0.954 39 K HN 0.513 nan 8.250 nan 0.000 0.474 40 P HA -0.193 nan 4.420 nan 0.000 0.257 40 P C 0.626 177.890 177.300 -0.060 0.000 1.144 40 P CA 1.113 64.183 63.100 -0.050 0.000 0.761 40 P CB 0.050 31.739 31.700 -0.018 0.000 0.734 41 G N 1.572 110.334 108.800 -0.062 0.000 2.216 41 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.269 41 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.269 41 G C 0.639 175.495 174.900 -0.074 0.000 0.981 41 G CA 0.744 45.810 45.100 -0.056 0.000 0.658 41 G HN 0.620 nan 8.290 nan 0.000 0.539 42 K N 0.017 120.352 120.400 -0.109 0.000 2.762 42 K HA 0.698 5.018 4.320 -0.000 0.000 0.292 42 K C 1.106 177.607 176.600 -0.165 0.000 1.008 42 K CA 0.239 56.461 56.287 -0.108 0.000 1.142 42 K CB 0.913 33.355 32.500 -0.096 0.000 1.490 42 K HN 0.248 nan 8.250 nan 0.000 0.581 43 S N -1.276 114.341 115.700 -0.139 0.000 2.713 43 S HA 0.557 5.027 4.470 -0.000 0.000 0.296 43 S C -0.570 173.878 174.600 -0.253 0.000 1.114 43 S CA -0.643 57.488 58.200 -0.114 0.000 0.997 43 S CB 0.080 63.310 63.200 0.050 0.000 1.249 43 S HN 0.234 nan 8.310 nan 0.000 0.534 44 F N 0.705 120.626 119.950 -0.049 0.000 2.403 44 F HA 0.725 5.252 4.527 -0.000 0.000 0.326 44 F C 0.592 176.379 175.800 -0.022 0.000 1.081 44 F CA -0.521 57.458 58.000 -0.035 0.000 1.041 44 F CB 1.381 40.355 39.000 -0.043 0.000 1.234 44 F HN 0.613 nan 8.300 nan 0.000 0.503 45 A N 1.186 124.105 122.820 0.164 0.000 2.499 45 A HA 0.608 4.928 4.320 -0.000 0.000 0.280 45 A C -0.108 177.541 177.584 0.109 0.000 1.135 45 A CA -0.593 51.499 52.037 0.093 0.000 0.744 45 A CB 0.188 19.202 19.000 0.024 0.000 1.213 45 A HN 0.979 nan 8.150 nan 0.000 0.434 46 G N 1.172 110.034 108.800 0.104 0.000 2.265 46 G HA2 0.372 4.332 3.960 -0.000 0.000 0.240 46 G HA3 0.372 4.332 3.960 -0.000 0.000 0.240 46 G C 0.572 175.545 174.900 0.123 0.000 1.270 46 G CA -0.082 45.092 45.100 0.123 0.000 0.901 46 G HN 0.733 nan 8.290 nan 0.000 0.507 47 L N 2.044 123.373 121.223 0.176 0.000 2.347 47 L HA 0.387 4.727 4.340 -0.000 0.000 0.196 47 L C 0.411 177.385 176.870 0.173 0.000 1.072 47 L CA 0.233 55.138 54.840 0.108 0.000 0.817 47 L CB -0.086 42.015 42.059 0.071 0.000 1.029 47 L HN 0.335 nan 8.230 nan 0.000 0.478 48 I N -1.079 119.656 120.570 0.274 0.000 2.785 48 I HA 0.341 4.511 4.170 -0.000 0.000 0.302 48 I C -0.952 175.349 176.117 0.306 0.000 1.069 48 I CA -0.704 60.734 61.300 0.230 0.000 1.045 48 I CB 2.093 40.233 38.000 0.233 0.000 1.236 48 I HN -0.015 nan 8.210 nan 0.000 0.429 49 Y N 1.401 121.785 120.300 0.139 0.000 2.609 49 Y HA 0.553 5.103 4.550 -0.000 0.000 0.342 49 Y C 0.323 176.317 175.900 0.156 0.000 1.058 49 Y CA -1.228 56.916 58.100 0.073 0.000 1.055 49 Y CB 0.812 39.216 38.460 -0.093 0.000 1.292 49 Y HN 0.605 nan 8.280 nan 0.000 0.476 50 H N 0.902 120.172 119.070 0.334 0.000 2.971 50 H HA -0.224 4.332 4.556 -0.000 0.000 0.281 50 H C 1.402 176.745 175.328 0.026 0.000 1.131 50 H CA 1.837 57.974 56.048 0.148 0.000 1.166 50 H CB -1.306 28.564 29.762 0.181 0.000 1.311 50 H HN 1.586 nan 8.280 nan 0.000 0.349 51 G N -2.056 106.824 108.800 0.133 0.000 2.308 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.221 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.221 51 G C 0.991 175.998 174.900 0.178 0.000 1.032 51 G CA 0.917 46.116 45.100 0.164 0.000 0.623 51 G HN 0.621 nan 8.290 nan 0.000 0.506 52 T N 0.200 114.793 114.554 0.065 0.000 3.131 52 T HA 0.269 4.619 4.350 -0.000 0.000 0.283 52 T C 0.110 174.757 174.700 -0.088 0.000 0.906 52 T CA 0.602 62.710 62.100 0.014 0.000 0.882 52 T CB -0.050 68.833 68.868 0.025 0.000 1.208 52 T HN 0.333 nan 8.240 nan 0.000 0.561 53 N N 1.619 120.168 118.700 -0.251 0.000 2.472 53 N HA 0.521 5.261 4.740 -0.000 0.000 0.277 53 N C -0.975 174.268 175.510 -0.445 0.000 1.081 53 N CA -0.316 52.445 53.050 -0.481 0.000 0.973 53 N CB 0.943 38.828 38.487 -1.003 0.000 1.105 53 N HN 0.170 nan 8.380 nan 0.000 0.470 54 L N 0.945 122.061 121.223 -0.177 0.000 2.380 54 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 54 L C 0.992 177.954 176.870 0.153 0.000 1.138 54 L CA 0.231 55.068 54.840 -0.006 0.000 0.832 54 L CB 0.754 42.837 42.059 0.039 0.000 1.124 54 L HN 0.476 nan 8.230 nan 0.000 0.454 55 S N 1.103 116.956 115.700 0.255 0.000 2.617 55 S HA 0.170 4.640 4.470 -0.000 0.000 0.269 55 S C -0.424 174.275 174.600 0.165 0.000 1.292 55 S CA -0.971 57.430 58.200 0.335 0.000 1.010 55 S CB 0.356 63.698 63.200 0.236 0.000 0.944 55 S HN 0.573 nan 8.310 nan 0.000 0.536 56 D N 1.292 121.766 120.400 0.124 0.000 2.449 56 D HA 0.263 4.903 4.640 -0.000 0.000 0.236 56 D C 1.343 177.672 176.300 0.048 0.000 1.149 56 D CA 1.349 55.394 54.000 0.074 0.000 0.878 56 D CB 0.177 41.007 40.800 0.049 0.000 1.198 56 D HN 0.881 nan 8.370 nan 0.000 0.446 57 G N 0.350 109.174 108.800 0.040 0.000 2.189 57 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 57 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 57 G C 0.362 175.275 174.900 0.022 0.000 0.975 57 G CA 0.372 45.489 45.100 0.028 0.000 0.644 57 G HN 0.497 nan 8.290 nan 0.000 0.537 58 V N 2.465 122.394 119.914 0.026 0.000 2.530 58 V HA 0.403 4.523 4.120 -0.000 0.000 0.282 58 V C -0.909 175.221 176.094 0.061 0.000 1.048 58 V CA -1.222 61.080 62.300 0.002 0.000 0.997 58 V CB 1.131 32.948 31.823 -0.009 0.000 0.987 58 V HN 0.179 nan 8.190 nan 0.000 0.477 59 P HA 0.062 nan 4.420 nan 0.000 0.269 59 P C 0.601 178.020 177.300 0.198 0.000 1.217 59 P CA -0.051 63.155 63.100 0.177 0.000 0.783 59 P CB 0.381 32.256 31.700 0.291 0.000 0.898 60 S N 0.352 116.125 115.700 0.122 0.000 2.631 60 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 60 S C 1.202 175.826 174.600 0.040 0.000 0.958 60 S CA -0.134 58.113 58.200 0.078 0.000 0.920 60 S CB -0.432 62.793 63.200 0.041 0.000 0.776 60 S HN 0.322 nan 8.310 nan 0.000 0.517 61 R N -0.159 120.367 120.500 0.043 0.000 2.153 61 R HA 0.218 4.558 4.340 -0.000 0.000 0.218 61 R C -0.365 175.762 176.300 -0.288 0.000 1.072 61 R CA 0.493 56.510 56.100 -0.139 0.000 0.990 61 R CB -0.116 30.051 30.300 -0.223 0.000 0.889 61 R HN 0.425 nan 8.270 nan 0.000 0.452 62 F N 0.868 120.779 119.950 -0.066 0.000 2.377 62 F HA 0.247 4.774 4.527 -0.000 0.000 0.328 62 F C 0.469 176.214 175.800 -0.092 0.000 1.094 62 F CA -0.230 57.713 58.000 -0.095 0.000 1.093 62 F CB 1.629 40.594 39.000 -0.058 0.000 1.214 62 F HN -0.104 nan 8.300 nan 0.000 0.518 63 S N 0.234 115.958 115.700 0.040 0.000 2.669 63 S HA 0.650 5.120 4.470 -0.000 0.000 0.304 63 S C -0.964 173.575 174.600 -0.102 0.000 1.021 63 S CA -0.962 57.223 58.200 -0.025 0.000 0.854 63 S CB 0.776 63.948 63.200 -0.046 0.000 1.048 63 S HN 1.051 nan 8.310 nan 0.000 0.452 64 G N 0.651 109.403 108.800 -0.080 0.000 2.569 64 G HA2 0.883 4.843 3.960 -0.000 0.000 0.300 64 G HA3 0.883 4.843 3.960 -0.000 0.000 0.300 64 G C -0.749 174.148 174.900 -0.004 0.000 1.269 64 G CA -0.475 44.564 45.100 -0.101 0.000 0.959 64 G HN 1.734 nan 8.290 nan 0.000 0.478 65 S N -1.638 114.087 115.700 0.041 0.000 2.625 65 S HA 0.954 5.424 4.470 -0.000 0.000 0.271 65 S C -0.344 174.331 174.600 0.125 0.000 1.161 65 S CA -0.303 57.935 58.200 0.063 0.000 0.820 65 S CB 1.810 65.010 63.200 -0.001 0.000 1.137 65 S HN 2.435 nan 8.310 nan 0.000 0.470 66 G N -0.052 108.773 108.800 0.042 0.000 2.352 66 G HA2 0.487 4.446 3.960 -0.000 0.000 0.305 66 G HA3 0.487 4.446 3.960 -0.000 0.000 0.305 66 G C -1.402 173.283 174.900 -0.357 0.000 1.537 66 G CA -0.385 44.593 45.100 -0.203 0.000 0.959 66 G HN 1.257 nan 8.290 nan 0.000 0.668 67 S N -0.744 114.587 115.700 -0.614 0.000 2.579 67 S HA 0.909 5.378 4.470 -0.000 0.000 0.272 67 S C 0.964 175.295 174.600 -0.448 0.000 1.141 67 S CA 0.538 58.504 58.200 -0.390 0.000 0.843 67 S CB 1.412 64.513 63.200 -0.166 0.000 1.122 67 S HN 2.741 nan 8.310 nan 0.000 0.468 68 G N 1.794 110.500 108.800 -0.156 0.000 2.620 68 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.315 68 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.315 68 G C 0.760 175.669 174.900 0.015 0.000 1.179 68 G CA 0.682 45.750 45.100 -0.053 0.000 0.971 68 G HN 1.804 nan 8.290 nan 0.000 0.544 69 A N -0.055 122.753 122.820 -0.019 0.000 2.500 69 A HA 0.557 4.877 4.320 -0.000 0.000 0.267 69 A C 0.204 177.853 177.584 0.110 0.000 1.290 69 A CA 1.019 53.097 52.037 0.068 0.000 0.928 69 A CB 0.310 19.335 19.000 0.041 0.000 1.066 69 A HN 0.489 nan 8.150 nan 0.000 0.516 70 D N -0.739 119.568 120.400 -0.155 0.000 2.616 70 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 70 D C -1.795 174.278 176.300 -0.377 0.000 1.354 70 D CA 0.149 54.102 54.000 -0.079 0.000 0.970 70 D CB 1.265 42.066 40.800 0.003 0.000 1.369 70 D HN 0.199 nan 8.370 nan 0.000 0.585 71 Y N 0.055 120.441 120.300 0.144 0.000 2.562 71 Y HA 0.541 5.091 4.550 -0.000 0.000 0.345 71 Y C 0.283 176.344 175.900 0.269 0.000 1.045 71 Y CA -0.676 57.540 58.100 0.193 0.000 1.028 71 Y CB 2.283 40.879 38.460 0.227 0.000 1.297 71 Y HN 0.242 nan 8.280 nan 0.000 0.463 72 S N 1.306 117.215 115.700 0.348 0.000 2.596 72 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 72 S C -2.215 172.232 174.600 -0.255 0.000 1.155 72 S CA -0.824 57.434 58.200 0.096 0.000 0.827 72 S CB 2.281 65.490 63.200 0.014 0.000 1.130 72 S HN 0.632 nan 8.310 nan 0.000 0.467 73 L N 1.662 122.551 121.223 -0.557 0.000 2.409 73 L HA 0.805 5.145 4.340 -0.000 0.000 0.272 73 L C -0.711 175.870 176.870 -0.482 0.000 0.980 73 L CA 0.154 54.519 54.840 -0.792 0.000 0.826 73 L CB 1.925 43.069 42.059 -1.526 0.000 1.268 73 L HN 1.091 nan 8.230 nan 0.000 0.407 74 T N 2.781 117.117 114.554 -0.362 0.000 2.863 74 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 74 T C -0.374 174.105 174.700 -0.369 0.000 1.009 74 T CA -0.482 61.431 62.100 -0.312 0.000 0.989 74 T CB 1.465 70.200 68.868 -0.221 0.000 1.004 74 T HN 0.436 nan 8.240 nan 0.000 0.455 75 I N 2.739 123.040 120.570 -0.448 0.000 2.439 75 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 75 I C 0.447 176.283 176.117 -0.468 0.000 1.021 75 I CA -0.743 60.158 61.300 -0.666 0.000 1.091 75 I CB 2.022 39.504 38.000 -0.865 0.000 1.242 75 I HN 0.879 nan 8.210 nan 0.000 0.439 76 S N 2.632 118.094 115.700 -0.397 0.000 2.672 76 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 76 S C 0.466 174.927 174.600 -0.231 0.000 1.207 76 S CA -0.659 57.391 58.200 -0.250 0.000 1.002 76 S CB 1.307 64.402 63.200 -0.175 0.000 0.998 76 S HN 0.652 nan 8.310 nan 0.000 0.542 77 S N 0.207 115.821 115.700 -0.143 0.000 3.336 77 S HA -0.145 4.324 4.470 -0.000 0.000 0.362 77 S C 0.274 174.810 174.600 -0.106 0.000 0.941 77 S CA 0.109 58.254 58.200 -0.093 0.000 1.297 77 S CB -1.958 61.201 63.200 -0.069 0.000 0.915 77 S HN 0.629 nan 8.310 nan 0.000 0.527 78 L N 1.398 122.549 121.223 -0.119 0.000 2.543 78 L HA 0.019 4.359 4.340 -0.000 0.000 0.285 78 L C 1.095 177.994 176.870 0.048 0.000 1.236 78 L CA 0.942 55.708 54.840 -0.124 0.000 0.871 78 L CB 0.199 42.167 42.059 -0.151 0.000 1.121 78 L HN 0.509 nan 8.230 nan 0.000 0.501 79 E N 0.679 120.924 120.200 0.074 0.000 2.392 79 E HA 0.237 4.586 4.350 -0.000 0.000 0.269 79 E C 0.457 177.254 176.600 0.329 0.000 0.924 79 E CA -0.199 56.306 56.400 0.175 0.000 0.784 79 E CB 1.558 31.321 29.700 0.106 0.000 1.292 79 E HN 0.622 nan 8.360 nan 0.000 0.447 80 S N 1.157 117.026 115.700 0.282 0.000 2.368 80 S HA -0.295 4.175 4.470 -0.000 0.000 0.226 80 S C 1.532 176.313 174.600 0.301 0.000 1.044 80 S CA 1.883 60.259 58.200 0.293 0.000 1.062 80 S CB -0.499 62.771 63.200 0.116 0.000 0.931 80 S HN 0.532 nan 8.310 nan 0.000 0.440 81 E N 2.005 122.317 120.200 0.187 0.000 2.147 81 E HA -0.154 4.195 4.350 -0.000 0.000 0.199 81 E C 1.701 178.407 176.600 0.177 0.000 1.005 81 E CA 1.572 58.062 56.400 0.149 0.000 0.810 81 E CB -0.477 29.294 29.700 0.118 0.000 0.736 81 E HN 0.648 nan 8.360 nan 0.000 0.460 82 D N -0.258 120.255 120.400 0.188 0.000 2.312 82 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 82 D C -0.090 176.241 176.300 0.052 0.000 0.964 82 D CA 0.538 54.632 54.000 0.158 0.000 0.877 82 D CB -0.097 40.685 40.800 -0.029 0.000 0.924 82 D HN 0.211 nan 8.370 nan 0.000 0.515 83 F N 1.320 121.365 119.950 0.159 0.000 2.652 83 F HA 0.329 4.856 4.527 -0.000 0.000 0.352 83 F C 0.886 176.740 175.800 0.090 0.000 1.259 83 F CA -0.423 57.657 58.000 0.135 0.000 1.249 83 F CB 0.087 39.130 39.000 0.071 0.000 1.628 83 F HN -0.168 nan 8.300 nan 0.000 0.654 84 A N 0.669 123.580 122.820 0.152 0.000 2.681 84 A HA 0.637 4.956 4.320 -0.000 0.000 0.278 84 A C -0.930 176.557 177.584 -0.160 0.000 1.272 84 A CA -0.897 51.118 52.037 -0.037 0.000 0.750 84 A CB 0.870 19.779 19.000 -0.152 0.000 1.351 84 A HN 0.185 nan 8.150 nan 0.000 0.514 85 D N -0.524 119.716 120.400 -0.267 0.000 2.253 85 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 85 D C -1.533 174.452 176.300 -0.525 0.000 1.049 85 D CA 0.811 54.661 54.000 -0.250 0.000 0.929 85 D CB 1.007 41.762 40.800 -0.075 0.000 1.176 85 D HN 0.348 nan 8.370 nan 0.000 0.437 86 Y N 0.172 120.434 120.300 -0.063 0.000 2.492 86 Y HA 0.415 4.965 4.550 -0.000 0.000 0.346 86 Y C -0.838 175.071 175.900 0.014 0.000 0.997 86 Y CA -0.919 57.274 58.100 0.154 0.000 1.025 86 Y CB 1.678 40.274 38.460 0.227 0.000 1.263 86 Y HN 0.213 nan 8.280 nan 0.000 0.454 87 Y N 0.985 121.570 120.300 0.474 0.000 2.470 87 Y HA 0.543 5.093 4.550 -0.000 0.000 0.341 87 Y C -0.307 175.631 175.900 0.064 0.000 1.021 87 Y CA -1.568 56.703 58.100 0.285 0.000 1.025 87 Y CB 1.470 40.096 38.460 0.277 0.000 1.266 87 Y HN 0.772 nan 8.280 nan 0.000 0.448 88 c N 1.215 119.712 118.600 -0.173 0.000 2.364 88 c HA 0.931 5.500 4.570 -0.000 0.000 0.356 88 c C -0.105 173.809 174.090 -0.293 0.000 1.201 88 c CA -1.069 54.809 56.329 -0.752 0.000 2.227 88 c CB 0.995 42.742 42.510 -1.272 0.000 2.387 88 c HN 0.752 nan 8.230 nan 0.000 0.546 89 V N 2.847 122.533 119.914 -0.379 0.000 2.925 89 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 89 V C -1.311 174.535 176.094 -0.413 0.000 1.104 89 V CA -0.121 61.949 62.300 -0.382 0.000 0.954 89 V CB 2.300 33.893 31.823 -0.383 0.000 1.022 89 V HN 1.179 nan 8.190 nan 0.000 0.427 90 Q N 4.826 124.351 119.800 -0.457 0.000 2.333 90 Q HA 0.577 4.917 4.340 -0.000 0.000 0.267 90 Q C -1.126 174.538 176.000 -0.560 0.000 1.012 90 Q CA -0.408 55.081 55.803 -0.523 0.000 0.824 90 Q CB 1.441 29.935 28.738 -0.407 0.000 1.290 90 Q HN 0.854 nan 8.270 nan 0.000 0.449 91 Y N 0.404 120.227 120.300 -0.794 0.000 2.698 91 Y HA 0.777 5.326 4.550 -0.000 0.000 0.261 91 Y C 0.719 176.198 175.900 -0.702 0.000 1.104 91 Y CA -0.473 56.794 58.100 -1.389 0.000 1.145 91 Y CB 0.101 37.458 38.460 -1.837 0.000 1.191 91 Y HN 0.678 nan 8.280 nan 0.000 0.564 92 A N 0.083 122.648 122.820 -0.425 0.000 1.887 92 A HA 0.148 4.468 4.320 -0.000 0.000 0.210 92 A C 1.027 178.508 177.584 -0.173 0.000 1.221 92 A CA 0.657 52.547 52.037 -0.245 0.000 0.635 92 A CB 0.117 18.973 19.000 -0.240 0.000 0.881 92 A HN 0.453 nan 8.150 nan 0.000 0.456 93 Q N -0.833 118.887 119.800 -0.133 0.000 2.306 93 Q HA 0.526 4.866 4.340 -0.000 0.000 0.265 93 Q C -1.696 174.257 176.000 -0.078 0.000 1.022 93 Q CA -0.714 55.010 55.803 -0.131 0.000 0.853 93 Q CB 1.605 30.312 28.738 -0.051 0.000 1.327 93 Q HN 0.405 nan 8.270 nan 0.000 0.449 94 F N 2.647 122.644 119.950 0.079 0.000 2.375 94 F HA 0.332 4.859 4.527 -0.000 0.000 0.333 94 F C -1.426 174.361 175.800 -0.021 0.000 1.104 94 F CA -1.903 56.075 58.000 -0.037 0.000 1.149 94 F CB 0.054 38.967 39.000 -0.145 0.000 1.190 94 F HN 0.332 nan 8.300 nan 0.000 0.533 95 P HA 0.080 nan 4.420 nan 0.000 0.281 95 P C -0.994 176.444 177.300 0.230 0.000 1.249 95 P CA -0.544 62.670 63.100 0.191 0.000 0.810 95 P CB 0.596 32.342 31.700 0.078 0.000 1.008 96 W N 1.642 123.006 121.300 0.106 0.000 2.210 96 W HA 0.265 4.925 4.660 -0.000 0.000 0.330 96 W C 0.768 177.171 176.519 -0.193 0.000 1.334 96 W CA 0.061 57.345 57.345 -0.102 0.000 1.227 96 W CB -0.489 28.898 29.460 -0.122 0.000 1.178 96 W HN 0.334 nan 8.180 nan 0.000 0.560 97 T N 0.289 114.797 114.554 -0.076 0.000 2.906 97 T HA 0.785 5.135 4.350 -0.000 0.000 0.295 97 T C -0.993 173.507 174.700 -0.332 0.000 1.075 97 T CA -0.807 61.232 62.100 -0.101 0.000 1.005 97 T CB 1.709 70.585 68.868 0.014 0.000 1.136 97 T HN 0.035 nan 8.240 nan 0.000 0.498 98 F N 0.160 120.120 119.950 0.017 0.000 2.507 98 F HA 0.705 5.232 4.527 -0.000 0.000 0.327 98 F C 1.217 177.037 175.800 0.032 0.000 1.068 98 F CA -0.720 57.278 58.000 -0.003 0.000 0.965 98 F CB 1.510 40.506 39.000 -0.008 0.000 1.192 98 F HN 1.004 nan 8.300 nan 0.000 0.476 99 G N -0.046 108.892 108.800 0.230 0.000 2.606 99 G HA2 0.374 4.334 3.960 -0.000 0.000 0.252 99 G HA3 0.374 4.334 3.960 -0.000 0.000 0.252 99 G C 0.919 175.990 174.900 0.285 0.000 1.206 99 G CA -0.285 44.925 45.100 0.184 0.000 0.861 99 G HN 0.971 nan 8.290 nan 0.000 0.561 100 G N -0.997 107.924 108.800 0.203 0.000 2.776 100 G HA2 0.481 4.441 3.960 -0.000 0.000 0.209 100 G HA3 0.481 4.441 3.960 -0.000 0.000 0.209 100 G C 1.019 176.020 174.900 0.167 0.000 1.145 100 G CA 0.909 46.128 45.100 0.198 0.000 0.791 100 G HN 1.920 nan 8.290 nan 0.000 0.530 101 G N -1.696 107.148 108.800 0.073 0.000 2.730 101 G HA2 0.088 4.047 3.960 -0.000 0.000 0.686 101 G HA3 0.088 4.047 3.960 -0.000 0.000 0.686 101 G C -0.532 174.263 174.900 -0.176 0.000 1.343 101 G CA -0.293 44.553 45.100 -0.424 0.000 0.826 101 G HN 0.645 nan 8.290 nan 0.000 0.582 102 T N 1.823 116.265 114.554 -0.186 0.000 2.985 102 T HA 0.495 4.845 4.350 -0.000 0.000 0.315 102 T C 0.268 174.995 174.700 0.045 0.000 1.001 102 T CA -0.571 61.537 62.100 0.013 0.000 1.016 102 T CB 1.190 70.132 68.868 0.123 0.000 0.993 102 T HN 0.686 nan 8.240 nan 0.000 0.454 103 K N 2.172 122.597 120.400 0.042 0.000 2.258 103 K HA 0.601 4.920 4.320 -0.000 0.000 0.264 103 K C -0.819 175.874 176.600 0.155 0.000 1.007 103 K CA -0.408 55.931 56.287 0.087 0.000 0.941 103 K CB 0.442 32.989 32.500 0.079 0.000 0.966 103 K HN 0.255 nan 8.250 nan 0.000 0.480 104 L N 1.990 123.340 121.223 0.212 0.000 2.436 104 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 104 L C -1.286 175.838 176.870 0.423 0.000 0.974 104 L CA -0.062 54.951 54.840 0.289 0.000 0.826 104 L CB 2.110 44.326 42.059 0.263 0.000 1.291 104 L HN 0.674 nan 8.230 nan 0.000 0.406 105 E N 3.434 123.901 120.200 0.445 0.000 2.314 105 E HA 0.554 4.904 4.350 -0.000 0.000 0.272 105 E C -1.196 175.432 176.600 0.047 0.000 0.884 105 E CA -0.635 55.926 56.400 0.267 0.000 0.753 105 E CB 2.453 32.275 29.700 0.203 0.000 1.213 105 E HN 0.419 nan 8.360 nan 0.000 0.432 106 I N 1.962 122.277 120.570 -0.425 0.000 2.337 106 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 106 I C 0.311 176.269 176.117 -0.264 0.000 1.046 106 I CA -0.634 60.260 61.300 -0.677 0.000 1.324 106 I CB 0.928 38.377 38.000 -0.918 0.000 1.409 106 I HN 0.448 nan 8.210 nan 0.000 0.494 107 A N 7.730 130.457 122.820 -0.154 0.000 2.491 107 A HA 0.282 4.602 4.320 -0.000 0.000 0.261 107 A C 0.244 177.642 177.584 -0.310 0.000 1.101 107 A CA 0.011 51.985 52.037 -0.106 0.000 0.772 107 A CB 0.136 19.125 19.000 -0.018 0.000 1.043 107 A HN 0.846 nan 8.150 nan 0.000 0.501 108 R N 1.911 122.003 120.500 -0.681 0.000 2.873 108 R HA 0.685 5.025 4.340 -0.000 0.000 0.264 108 R C 0.037 175.932 176.300 -0.675 0.000 1.026 108 R CA -0.312 55.316 56.100 -0.786 0.000 1.002 108 R CB 1.759 31.403 30.300 -1.093 0.000 1.174 108 R HN 0.820 nan 8.270 nan 0.000 0.488 109 A N 1.436 124.049 122.820 -0.345 0.000 2.313 109 A HA 0.199 4.519 4.320 -0.000 0.000 0.261 109 A C -0.654 176.929 177.584 -0.002 0.000 1.090 109 A CA -0.415 51.548 52.037 -0.123 0.000 0.807 109 A CB 0.174 19.141 19.000 -0.055 0.000 1.055 109 A HN 0.720 nan 8.150 nan 0.000 0.492 110 D N 0.226 120.721 120.400 0.159 0.000 2.478 110 D HA 0.401 5.041 4.640 -0.000 0.000 0.234 110 D C 0.112 176.559 176.300 0.245 0.000 1.154 110 D CA 1.510 55.676 54.000 0.275 0.000 0.874 110 D CB 0.657 41.572 40.800 0.192 0.000 1.198 110 D HN 0.744 nan 8.370 nan 0.000 0.455 111 A N 0.869 123.911 122.820 0.371 0.000 2.422 111 A HA 0.689 5.009 4.320 -0.000 0.000 0.302 111 A C -0.458 177.352 177.584 0.376 0.000 1.041 111 A CA -0.697 51.527 52.037 0.311 0.000 0.708 111 A CB 1.525 20.687 19.000 0.270 0.000 1.257 111 A HN 0.550 nan 8.150 nan 0.000 0.414 112 A N 3.334 126.297 122.820 0.237 0.000 2.388 112 A HA 0.702 5.022 4.320 -0.000 0.000 0.257 112 A C -2.436 175.197 177.584 0.083 0.000 1.095 112 A CA -1.180 50.948 52.037 0.152 0.000 0.791 112 A CB -0.433 18.624 19.000 0.096 0.000 1.029 112 A HN 0.554 nan 8.150 nan 0.000 0.489 113 P HA 0.324 nan 4.420 nan 0.000 0.274 113 P C -0.412 176.893 177.300 0.009 0.000 1.246 113 P CA -0.133 62.930 63.100 -0.061 0.000 0.795 113 P CB 0.594 31.988 31.700 -0.511 0.000 1.006 114 T N 0.866 115.467 114.554 0.078 0.000 2.801 114 T HA 0.337 4.686 4.350 -0.000 0.000 0.306 114 T C -0.280 174.462 174.700 0.070 0.000 1.020 114 T CA -0.339 61.798 62.100 0.061 0.000 0.948 114 T CB 0.021 68.935 68.868 0.076 0.000 0.962 114 T HN 0.009 nan 8.240 nan 0.000 0.465 115 V N 3.652 123.579 119.914 0.023 0.000 2.407 115 V HA 0.546 4.666 4.120 -0.000 0.000 0.278 115 V C 0.234 176.352 176.094 0.039 0.000 1.037 115 V CA -0.474 61.835 62.300 0.016 0.000 0.900 115 V CB 1.536 33.319 31.823 -0.066 0.000 0.983 115 V HN 0.862 nan 8.190 nan 0.000 0.459 116 S N 4.797 120.562 115.700 0.108 0.000 2.538 116 S HA 0.667 5.137 4.470 -0.000 0.000 0.288 116 S C -0.597 174.004 174.600 0.001 0.000 1.108 116 S CA -0.400 57.821 58.200 0.035 0.000 0.971 116 S CB 1.880 65.181 63.200 0.169 0.000 1.041 116 S HN 0.686 nan 8.310 nan 0.000 0.483 117 I N 2.366 122.836 120.570 -0.166 0.000 2.525 117 I HA 0.669 4.839 4.170 -0.000 0.000 0.301 117 I C -1.823 174.105 176.117 -0.315 0.000 0.992 117 I CA -0.991 60.285 61.300 -0.038 0.000 1.162 117 I CB 0.924 38.993 38.000 0.116 0.000 1.332 117 I HN 0.561 nan 8.210 nan 0.000 0.458 118 F N 7.160 127.100 119.950 -0.017 0.000 2.612 118 F HA 0.466 4.993 4.527 -0.000 0.000 0.332 118 F C -2.153 173.529 175.800 -0.197 0.000 1.167 118 F CA -1.913 56.012 58.000 -0.125 0.000 0.970 118 F CB 1.285 40.206 39.000 -0.132 0.000 1.234 118 F HN 0.273 nan 8.300 nan 0.000 0.453 119 P HA 0.111 nan 4.420 nan 0.000 0.270 119 P C -2.636 174.512 177.300 -0.254 0.000 1.227 119 P CA -1.123 61.663 63.100 -0.524 0.000 0.788 119 P CB -0.077 31.085 31.700 -0.896 0.000 0.926 120 P HA 0.049 nan 4.420 nan 0.000 0.271 120 P C 0.112 177.282 177.300 -0.217 0.000 1.216 120 P CA 0.074 62.984 63.100 -0.318 0.000 0.776 120 P CB 0.121 31.482 31.700 -0.564 0.000 0.881 121 S N 0.540 116.152 115.700 -0.147 0.000 2.576 121 S HA 0.083 4.553 4.470 -0.000 0.000 0.276 121 S C 0.784 175.327 174.600 -0.094 0.000 1.339 121 S CA -0.430 57.713 58.200 -0.095 0.000 1.039 121 S CB 0.330 63.491 63.200 -0.065 0.000 0.902 121 S HN 0.328 nan 8.310 nan 0.000 0.516 122 S N 1.145 116.809 115.700 -0.060 0.000 3.122 122 S HA 0.177 4.646 4.470 -0.000 0.000 0.249 122 S C 0.457 175.036 174.600 -0.035 0.000 1.334 122 S CA -0.351 57.825 58.200 -0.041 0.000 1.251 122 S CB -1.043 62.145 63.200 -0.018 0.000 1.034 122 S HN 0.806 nan 8.310 nan 0.000 0.478 123 E N -0.359 119.813 120.200 -0.047 0.000 2.550 123 E HA 0.073 4.423 4.350 -0.000 0.000 0.206 123 E C 1.616 178.188 176.600 -0.046 0.000 0.845 123 E CA -0.091 56.286 56.400 -0.038 0.000 1.461 123 E CB -0.133 29.547 29.700 -0.034 0.000 1.452 123 E HN 0.467 nan 8.360 nan 0.000 0.780 124 Q N 0.987 120.748 119.800 -0.066 0.000 2.123 124 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 124 Q C 1.959 177.913 176.000 -0.078 0.000 0.966 124 Q CA 0.859 56.615 55.803 -0.077 0.000 0.845 124 Q CB 0.242 28.917 28.738 -0.106 0.000 0.907 124 Q HN 0.235 nan 8.270 nan 0.000 0.439 125 L N 0.215 121.387 121.223 -0.085 0.000 1.973 125 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 125 L C 2.641 179.493 176.870 -0.030 0.000 1.073 125 L CA 1.789 56.588 54.840 -0.068 0.000 0.746 125 L CB -0.904 41.120 42.059 -0.058 0.000 0.891 125 L HN 0.373 nan 8.230 nan 0.000 0.433 126 T N -3.258 111.282 114.554 -0.022 0.000 2.946 126 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 126 T C 1.757 176.448 174.700 -0.014 0.000 1.129 126 T CA 1.372 63.465 62.100 -0.012 0.000 1.103 126 T CB -0.555 68.307 68.868 -0.010 0.000 0.839 126 T HN 0.466 nan 8.240 nan 0.000 0.544 127 S N -0.110 115.576 115.700 -0.023 0.000 2.503 127 S HA 0.501 4.971 4.470 -0.000 0.000 0.217 127 S C 1.864 176.452 174.600 -0.019 0.000 0.999 127 S CA 0.665 58.852 58.200 -0.022 0.000 0.914 127 S CB -0.147 63.036 63.200 -0.029 0.000 0.782 127 S HN 1.066 nan 8.310 nan 0.000 0.520 128 G N 0.374 109.162 108.800 -0.020 0.000 2.697 128 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.200 128 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.200 128 G C 0.544 175.432 174.900 -0.019 0.000 1.106 128 G CA -0.103 44.990 45.100 -0.012 0.000 0.748 128 G HN 1.026 nan 8.290 nan 0.000 0.503 129 G N -0.011 108.767 108.800 -0.036 0.000 2.621 129 G HA2 0.719 4.679 3.960 -0.000 0.000 0.271 129 G HA3 0.719 4.679 3.960 -0.000 0.000 0.271 129 G C -0.017 174.828 174.900 -0.092 0.000 1.236 129 G CA 0.535 45.604 45.100 -0.052 0.000 0.958 129 G HN 1.863 nan 8.290 nan 0.000 0.512 130 A N -0.319 122.425 122.820 -0.127 0.000 2.522 130 A HA 0.584 4.904 4.320 -0.000 0.000 0.290 130 A C -0.426 177.016 177.584 -0.236 0.000 1.047 130 A CA -0.450 51.442 52.037 -0.242 0.000 0.935 130 A CB 0.689 19.467 19.000 -0.370 0.000 1.451 130 A HN 0.822 nan 8.150 nan 0.000 0.398 131 S N 1.125 116.689 115.700 -0.226 0.000 2.442 131 S HA 0.552 5.022 4.470 -0.000 0.000 0.297 131 S C 0.050 174.517 174.600 -0.220 0.000 1.131 131 S CA -0.558 57.518 58.200 -0.207 0.000 1.092 131 S CB 1.455 64.560 63.200 -0.158 0.000 0.998 131 S HN 0.758 nan 8.310 nan 0.000 0.478 132 V N 4.320 124.092 119.914 -0.237 0.000 2.364 132 V HA 0.374 4.494 4.120 -0.000 0.000 0.272 132 V C 0.101 176.136 176.094 -0.098 0.000 1.036 132 V CA -0.520 61.701 62.300 -0.131 0.000 0.880 132 V CB 0.796 32.553 31.823 -0.110 0.000 0.991 132 V HN 0.659 nan 8.190 nan 0.000 0.460 133 V N 3.679 123.641 119.914 0.080 0.000 2.881 133 V HA 0.586 4.706 4.120 -0.000 0.000 0.316 133 V C -0.214 175.997 176.094 0.196 0.000 1.070 133 V CA -0.507 61.819 62.300 0.043 0.000 0.976 133 V CB 2.101 33.802 31.823 -0.203 0.000 1.038 133 V HN 0.966 nan 8.190 nan 0.000 0.446 134 c N 3.620 122.229 118.600 0.014 0.000 2.716 134 c HA 0.682 5.252 4.570 -0.000 0.000 0.366 134 c C -1.314 172.677 174.090 -0.164 0.000 1.073 134 c CA -0.724 55.599 56.329 -0.011 0.000 1.260 134 c CB 0.198 42.719 42.510 0.019 0.000 1.755 134 c HN 0.659 nan 8.230 nan 0.000 0.475 135 F N 5.668 125.735 119.950 0.194 0.000 2.469 135 F HA 0.737 5.264 4.527 -0.000 0.000 0.332 135 F C -0.167 175.675 175.800 0.070 0.000 1.103 135 F CA -1.071 57.001 58.000 0.120 0.000 0.979 135 F CB 1.298 40.391 39.000 0.155 0.000 1.137 135 F HN 0.165 nan 8.300 nan 0.000 0.463 136 L N 3.951 125.328 121.223 0.257 0.000 2.318 136 L HA 0.431 4.770 4.340 -0.000 0.000 0.277 136 L C -0.769 176.332 176.870 0.386 0.000 1.008 136 L CA -0.806 54.117 54.840 0.138 0.000 0.846 136 L CB 0.802 42.787 42.059 -0.123 0.000 1.220 136 L HN 0.508 nan 8.230 nan 0.000 0.423 137 N N 1.882 120.776 118.700 0.324 0.000 2.404 137 N HA 0.542 5.282 4.740 -0.000 0.000 0.297 137 N C -0.708 175.024 175.510 0.369 0.000 1.163 137 N CA -0.939 52.303 53.050 0.320 0.000 0.864 137 N CB 0.765 39.340 38.487 0.146 0.000 1.247 137 N HN 0.466 nan 8.380 nan 0.000 0.510 138 N N -0.405 118.403 118.700 0.180 0.000 2.648 138 N HA -0.188 4.552 4.740 -0.000 0.000 0.265 138 N C -1.619 174.033 175.510 0.238 0.000 1.100 138 N CA 0.618 53.733 53.050 0.108 0.000 0.715 138 N CB -1.530 37.007 38.487 0.083 0.000 0.881 138 N HN 0.475 nan 8.380 nan 0.000 0.548 139 F N -2.337 117.694 119.950 0.135 0.000 2.664 139 F HA 0.849 5.376 4.527 -0.000 0.000 0.317 139 F C -0.948 175.103 175.800 0.418 0.000 1.108 139 F CA -1.500 56.611 58.000 0.186 0.000 0.957 139 F CB 1.401 40.370 39.000 -0.052 0.000 1.365 139 F HN -0.002 nan 8.300 nan 0.000 0.475 140 Y N 1.843 122.475 120.300 0.554 0.000 2.480 140 Y HA 0.546 5.096 4.550 -0.000 0.000 0.329 140 Y C -3.027 173.154 175.900 0.469 0.000 1.127 140 Y CA -1.925 56.449 58.100 0.457 0.000 1.037 140 Y CB 2.630 41.232 38.460 0.236 0.000 1.320 140 Y HN 0.544 nan 8.280 nan 0.000 0.446 141 P HA 0.174 nan 4.420 nan 0.000 0.282 141 P C 0.001 177.323 177.300 0.036 0.000 1.287 141 P CA -0.240 62.633 63.100 -0.378 0.000 0.792 141 P CB 1.559 33.033 31.700 -0.377 0.000 1.163 142 K N -0.257 119.921 120.400 -0.369 0.000 2.074 142 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 142 K C 0.402 177.072 176.600 0.116 0.000 1.048 142 K CA 1.373 57.383 56.287 -0.462 0.000 0.926 142 K CB -0.741 31.129 32.500 -1.051 0.000 0.713 142 K HN 0.470 nan 8.250 nan 0.000 0.444 143 D N 0.870 121.277 120.400 0.012 0.000 2.479 143 D HA -0.018 4.622 4.640 -0.000 0.000 0.257 143 D C -0.788 175.719 176.300 0.345 0.000 1.230 143 D CA 0.493 54.554 54.000 0.101 0.000 0.912 143 D CB 0.079 40.871 40.800 -0.014 0.000 1.130 143 D HN 0.135 nan 8.370 nan 0.000 0.515 144 I N 3.125 123.971 120.570 0.461 0.000 2.934 144 I HA 0.394 4.564 4.170 -0.000 0.000 0.306 144 I C -1.302 174.982 176.117 0.278 0.000 1.110 144 I CA -0.847 60.680 61.300 0.379 0.000 1.019 144 I CB 1.942 40.068 38.000 0.210 0.000 1.227 144 I HN 0.345 nan 8.210 nan 0.000 0.434 145 N N 5.409 124.188 118.700 0.132 0.000 2.504 145 N HA 0.363 5.103 4.740 -0.000 0.000 0.280 145 N C -2.019 173.483 175.510 -0.013 0.000 1.052 145 N CA -0.278 52.825 53.050 0.088 0.000 0.887 145 N CB 1.957 40.488 38.487 0.074 0.000 1.323 145 N HN 0.381 nan 8.380 nan 0.000 0.509 146 V N 3.283 123.169 119.914 -0.046 0.000 2.612 146 V HA 0.518 4.637 4.120 -0.000 0.000 0.301 146 V C -0.373 175.651 176.094 -0.118 0.000 1.046 146 V CA -0.283 61.927 62.300 -0.149 0.000 0.946 146 V CB 1.648 33.334 31.823 -0.230 0.000 1.003 146 V HN 0.552 nan 8.190 nan 0.000 0.459 147 K N 3.265 123.537 120.400 -0.214 0.000 2.464 147 K HA 0.416 4.736 4.320 -0.000 0.000 0.253 147 K C -1.535 174.903 176.600 -0.271 0.000 0.933 147 K CA -0.388 55.825 56.287 -0.123 0.000 0.801 147 K CB 2.232 34.705 32.500 -0.046 0.000 1.271 147 K HN 0.605 nan 8.250 nan 0.000 0.430 148 W N 1.535 122.825 121.300 -0.017 0.000 2.578 148 W HA 0.495 5.155 4.660 0.000 0.000 0.346 148 W C 0.244 176.738 176.519 -0.042 0.000 1.075 148 W CA -0.460 56.874 57.345 -0.018 0.000 1.233 148 W CB 1.352 30.812 29.460 0.000 0.000 1.358 148 W HN 0.231 nan 8.180 nan 0.000 0.574 149 K N 2.093 122.624 120.400 0.219 0.000 2.482 149 K HA 0.593 4.913 4.320 -0.000 0.000 0.257 149 K C -1.317 175.251 176.600 -0.052 0.000 0.969 149 K CA -0.937 55.379 56.287 0.047 0.000 0.842 149 K CB 2.306 34.791 32.500 -0.025 0.000 1.359 149 K HN 0.189 nan 8.250 nan 0.000 0.441 150 I N 2.334 122.779 120.570 -0.208 0.000 2.493 150 I HA 0.169 4.339 4.170 -0.000 0.000 0.279 150 I C -0.822 175.047 176.117 -0.413 0.000 1.045 150 I CA -0.451 60.552 61.300 -0.496 0.000 1.106 150 I CB 1.168 38.756 38.000 -0.687 0.000 1.216 150 I HN 0.729 nan 8.210 nan 0.000 0.459 151 D N 5.315 125.490 120.400 -0.375 0.000 2.708 151 D HA -0.191 4.448 4.640 -0.000 0.000 0.236 151 D C 1.292 177.509 176.300 -0.139 0.000 1.146 151 D CA 1.664 55.535 54.000 -0.215 0.000 0.662 151 D CB -0.680 40.037 40.800 -0.138 0.000 1.059 151 D HN 1.144 nan 8.370 nan 0.000 0.428 152 G N -1.089 107.633 108.800 -0.131 0.000 3.079 152 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.214 152 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.214 152 G C 0.450 175.310 174.900 -0.067 0.000 1.335 152 G CA 0.271 45.322 45.100 -0.083 0.000 0.822 152 G HN 0.582 nan 8.290 nan 0.000 0.545 153 S N 2.486 118.144 115.700 -0.070 0.000 2.546 153 S HA 0.338 4.808 4.470 -0.000 0.000 0.290 153 S C 0.481 175.056 174.600 -0.041 0.000 1.262 153 S CA 0.244 58.415 58.200 -0.048 0.000 1.083 153 S CB 0.966 64.141 63.200 -0.042 0.000 0.859 153 S HN 0.541 nan 8.310 nan 0.000 0.495 154 E N 2.374 122.567 120.200 -0.012 0.000 2.415 154 E HA 0.101 4.451 4.350 -0.000 0.000 0.262 154 E C 0.081 176.700 176.600 0.032 0.000 1.038 154 E CA 0.095 56.507 56.400 0.019 0.000 0.921 154 E CB 0.493 30.206 29.700 0.022 0.000 0.950 154 E HN 0.439 nan 8.360 nan 0.000 0.438 155 R N 2.609 123.155 120.500 0.077 0.000 2.483 155 R HA 0.120 4.460 4.340 -0.000 0.000 0.303 155 R C 0.541 176.895 176.300 0.089 0.000 0.987 155 R CA -0.244 55.893 56.100 0.063 0.000 0.881 155 R CB 0.823 31.141 30.300 0.029 0.000 1.177 155 R HN 0.587 nan 8.270 nan 0.000 0.451 156 Q N 1.365 121.200 119.800 0.059 0.000 2.373 156 Q HA 0.115 4.455 4.340 -0.000 0.000 0.210 156 Q C -0.226 175.795 176.000 0.034 0.000 0.913 156 Q CA 0.143 55.985 55.803 0.065 0.000 0.911 156 Q CB 0.438 29.210 28.738 0.057 0.000 1.040 156 Q HN 0.522 nan 8.270 nan 0.000 0.521 157 N N 1.190 119.898 118.700 0.013 0.000 2.497 157 N HA 0.128 4.868 4.740 -0.000 0.000 0.268 157 N C 0.812 176.299 175.510 -0.038 0.000 1.171 157 N CA 1.148 54.196 53.050 -0.004 0.000 0.948 157 N CB 1.155 39.642 38.487 0.000 0.000 1.069 157 N HN 0.393 nan 8.380 nan 0.000 0.460 158 G N 0.273 109.048 108.800 -0.042 0.000 2.175 158 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.244 158 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.244 158 G C -0.005 174.820 174.900 -0.125 0.000 0.982 158 G CA 0.002 45.056 45.100 -0.077 0.000 0.641 158 G HN 0.464 nan 8.290 nan 0.000 0.527 159 V N 0.955 120.810 119.914 -0.098 0.000 2.686 159 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 159 V C 0.670 176.758 176.094 -0.010 0.000 1.057 159 V CA -0.295 61.953 62.300 -0.087 0.000 1.012 159 V CB 1.772 33.605 31.823 0.017 0.000 1.006 159 V HN 0.316 nan 8.190 nan 0.000 0.477 160 L N 4.006 125.234 121.223 0.008 0.000 2.541 160 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 160 L C -0.930 175.967 176.870 0.046 0.000 0.966 160 L CA -0.473 54.387 54.840 0.034 0.000 0.871 160 L CB 1.970 44.038 42.059 0.014 0.000 1.232 160 L HN 0.614 nan 8.230 nan 0.000 0.408 161 N N 1.557 120.292 118.700 0.059 0.000 2.443 161 N HA 0.441 5.181 4.740 -0.000 0.000 0.295 161 N C -0.795 174.725 175.510 0.016 0.000 1.076 161 N CA -0.374 52.657 53.050 -0.031 0.000 0.919 161 N CB 2.345 40.762 38.487 -0.117 0.000 1.176 161 N HN 0.348 nan 8.380 nan 0.000 0.487 162 S N 1.535 117.194 115.700 -0.069 0.000 2.733 162 S HA 0.403 4.873 4.470 -0.000 0.000 0.294 162 S C -1.288 173.337 174.600 0.042 0.000 1.149 162 S CA -0.771 57.478 58.200 0.081 0.000 1.034 162 S CB 0.450 63.704 63.200 0.090 0.000 1.015 162 S HN 0.393 nan 8.310 nan 0.000 0.486 163 W N 3.811 125.170 121.300 0.098 0.000 2.417 163 W HA 0.302 4.962 4.660 -0.000 0.000 0.317 163 W C 0.623 177.196 176.519 0.090 0.000 1.121 163 W CA -0.686 56.719 57.345 0.100 0.000 1.208 163 W CB 1.640 31.135 29.460 0.058 0.000 1.253 163 W HN 0.648 nan 8.180 nan 0.000 0.533 164 T N -0.289 114.451 114.554 0.310 0.000 2.913 164 T HA 0.174 4.524 4.350 -0.000 0.000 0.287 164 T C -0.129 174.757 174.700 0.310 0.000 1.008 164 T CA -0.686 61.554 62.100 0.234 0.000 1.067 164 T CB 1.459 70.410 68.868 0.139 0.000 0.996 164 T HN 0.178 nan 8.240 nan 0.000 0.513 165 D N 0.420 120.958 120.400 0.230 0.000 2.369 165 D HA 0.102 4.742 4.640 -0.000 0.000 0.241 165 D C 0.468 176.881 176.300 0.189 0.000 1.271 165 D CA -0.114 54.041 54.000 0.259 0.000 0.942 165 D CB 0.338 41.229 40.800 0.152 0.000 1.129 165 D HN 0.582 nan 8.370 nan 0.000 0.476 166 Q N 0.648 120.489 119.800 0.068 0.000 2.330 166 Q HA -0.021 4.319 4.340 -0.000 0.000 0.279 166 Q C -0.914 174.969 176.000 -0.195 0.000 1.024 166 Q CA -0.114 55.462 55.803 -0.378 0.000 0.900 166 Q CB 0.666 29.180 28.738 -0.374 0.000 1.221 166 Q HN 0.308 nan 8.270 nan 0.000 0.396 167 D N 1.284 121.540 120.400 -0.240 0.000 2.325 167 D HA 0.005 4.645 4.640 -0.000 0.000 0.251 167 D C 0.909 177.126 176.300 -0.139 0.000 1.196 167 D CA 0.129 54.046 54.000 -0.138 0.000 0.866 167 D CB 1.118 41.846 40.800 -0.121 0.000 1.101 167 D HN 0.575 nan 8.370 nan 0.000 0.476 168 S N 3.868 119.522 115.700 -0.076 0.000 2.423 168 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 168 S C 1.478 176.038 174.600 -0.066 0.000 1.014 168 S CA 0.662 58.827 58.200 -0.058 0.000 0.965 168 S CB -0.114 63.109 63.200 0.039 0.000 0.785 168 S HN 0.481 nan 8.310 nan 0.000 0.495 169 K N 1.548 121.915 120.400 -0.055 0.000 2.063 169 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 169 K C 1.223 177.780 176.600 -0.072 0.000 1.048 169 K CA 1.665 57.923 56.287 -0.048 0.000 0.928 169 K CB -0.259 32.218 32.500 -0.039 0.000 0.713 169 K HN 0.737 nan 8.250 nan 0.000 0.442 170 D N -1.958 118.382 120.400 -0.100 0.000 2.562 170 D HA 0.056 4.696 4.640 -0.000 0.000 0.246 170 D C -0.333 175.871 176.300 -0.161 0.000 1.347 170 D CA -0.083 53.851 54.000 -0.111 0.000 0.800 170 D CB 0.437 41.188 40.800 -0.081 0.000 1.111 170 D HN -0.095 nan 8.370 nan 0.000 0.508 171 S N -0.594 114.983 115.700 -0.206 0.000 3.476 171 S HA -0.164 4.306 4.470 -0.000 0.000 0.309 171 S C 0.531 174.970 174.600 -0.268 0.000 1.222 171 S CA 1.308 59.347 58.200 -0.268 0.000 0.922 171 S CB -2.376 60.641 63.200 -0.306 0.000 1.023 171 S HN 0.901 nan 8.310 nan 0.000 0.591 172 T N -1.621 112.769 114.554 -0.274 0.000 2.949 172 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 172 T C -0.230 174.161 174.700 -0.515 0.000 1.034 172 T CA -0.772 61.159 62.100 -0.282 0.000 1.018 172 T CB 1.298 70.094 68.868 -0.119 0.000 1.135 172 T HN 0.147 nan 8.240 nan 0.000 0.532 173 Y N -0.585 119.540 120.300 -0.292 0.000 2.618 173 Y HA 0.746 5.296 4.550 -0.000 0.000 0.326 173 Y C 0.759 176.340 175.900 -0.531 0.000 1.168 173 Y CA -0.784 57.090 58.100 -0.376 0.000 1.269 173 Y CB 2.117 40.330 38.460 -0.413 0.000 1.388 173 Y HN 0.807 nan 8.280 nan 0.000 0.528 174 S N 0.531 116.175 115.700 -0.094 0.000 2.596 174 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 174 S C -1.546 173.146 174.600 0.155 0.000 1.155 174 S CA -0.896 57.339 58.200 0.058 0.000 0.827 174 S CB 2.047 65.291 63.200 0.073 0.000 1.130 174 S HN 0.569 nan 8.310 nan 0.000 0.467 175 M N 0.388 120.102 119.600 0.191 0.000 2.465 175 M HA 0.765 5.245 4.480 -0.000 0.000 0.284 175 M C -1.456 174.873 176.300 0.048 0.000 1.212 175 M CA -0.425 54.836 55.300 -0.064 0.000 0.910 175 M CB 2.016 34.283 32.600 -0.555 0.000 1.725 175 M HN 0.417 nan 8.290 nan 0.000 0.477 176 S N 1.146 116.865 115.700 0.031 0.000 2.530 176 S HA 0.728 5.198 4.470 -0.000 0.000 0.322 176 S C -0.707 173.898 174.600 0.010 0.000 1.085 176 S CA -0.595 57.684 58.200 0.132 0.000 1.096 176 S CB 1.359 64.720 63.200 0.268 0.000 0.988 176 S HN 0.892 nan 8.310 nan 0.000 0.466 177 S N 2.984 118.709 115.700 0.043 0.000 2.422 177 S HA 0.553 5.023 4.470 -0.000 0.000 0.308 177 S C -0.380 174.393 174.600 0.287 0.000 1.097 177 S CA -0.453 57.848 58.200 0.168 0.000 1.099 177 S CB 0.116 63.456 63.200 0.233 0.000 0.976 177 S HN 0.781 nan 8.310 nan 0.000 0.471 178 T N 5.864 120.484 114.554 0.111 0.000 2.758 178 T HA 0.444 4.794 4.350 -0.000 0.000 0.285 178 T C -0.712 173.843 174.700 -0.243 0.000 0.981 178 T CA -0.538 61.533 62.100 -0.048 0.000 0.965 178 T CB 1.005 69.838 68.868 -0.058 0.000 0.927 178 T HN 0.463 nan 8.240 nan 0.000 0.448 179 L N 3.651 124.551 121.223 -0.538 0.000 2.287 179 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 179 L C -0.209 176.450 176.870 -0.353 0.000 1.022 179 L CA 0.063 54.523 54.840 -0.633 0.000 0.814 179 L CB 1.343 42.699 42.059 -1.171 0.000 1.217 179 L HN 0.638 nan 8.230 nan 0.000 0.420 180 T N 6.105 120.523 114.554 -0.227 0.000 2.791 180 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 180 T C -0.537 174.108 174.700 -0.091 0.000 0.999 180 T CA -0.239 61.775 62.100 -0.144 0.000 0.952 180 T CB 0.775 69.581 68.868 -0.103 0.000 0.938 180 T HN 0.283 nan 8.240 nan 0.000 0.444 181 L N 2.260 123.445 121.223 -0.062 0.000 2.256 181 L HA 0.671 5.011 4.340 -0.000 0.000 0.261 181 L C 0.790 177.666 176.870 0.010 0.000 1.022 181 L CA -0.986 53.857 54.840 0.006 0.000 0.828 181 L CB 1.273 43.387 42.059 0.092 0.000 1.374 181 L HN 0.611 nan 8.230 nan 0.000 0.436 182 T N -2.914 111.667 114.554 0.044 0.000 2.869 182 T HA 0.181 4.531 4.350 -0.000 0.000 0.295 182 T C 0.892 175.641 174.700 0.082 0.000 0.987 182 T CA -0.668 61.457 62.100 0.042 0.000 1.109 182 T CB 0.965 69.857 68.868 0.040 0.000 0.932 182 T HN 0.664 nan 8.240 nan 0.000 0.518 183 K N 1.689 122.122 120.400 0.055 0.000 2.127 183 K HA -0.305 4.015 4.320 -0.000 0.000 0.208 183 K C 1.590 178.277 176.600 0.146 0.000 1.047 183 K CA 2.437 58.779 56.287 0.092 0.000 0.927 183 K CB -0.413 32.112 32.500 0.042 0.000 0.716 183 K HN 0.880 nan 8.250 nan 0.000 0.450 184 D N 0.183 120.640 120.400 0.095 0.000 2.084 184 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 184 D C 1.981 178.336 176.300 0.092 0.000 0.990 184 D CA 1.696 55.743 54.000 0.078 0.000 0.826 184 D CB -0.064 40.763 40.800 0.045 0.000 0.971 184 D HN 0.422 nan 8.370 nan 0.000 0.453 185 E N -1.620 118.648 120.200 0.113 0.000 2.106 185 E HA -0.240 4.109 4.350 -0.000 0.000 0.192 185 E C 1.949 178.689 176.600 0.233 0.000 0.984 185 E CA 0.592 57.070 56.400 0.130 0.000 0.806 185 E CB -0.330 29.459 29.700 0.147 0.000 0.750 185 E HN 0.506 nan 8.360 nan 0.000 0.458 186 Y N 1.891 122.285 120.300 0.157 0.000 2.114 186 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 186 Y C 1.726 177.761 175.900 0.224 0.000 1.165 186 Y CA 2.242 60.475 58.100 0.223 0.000 1.148 186 Y CB -0.077 38.442 38.460 0.099 0.000 0.972 186 Y HN 0.076 nan 8.280 nan 0.000 0.504 187 E N -0.488 119.799 120.200 0.145 0.000 2.409 187 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 187 E C 1.327 177.904 176.600 -0.037 0.000 1.024 187 E CA 0.578 57.001 56.400 0.038 0.000 0.861 187 E CB -0.063 29.691 29.700 0.091 0.000 0.788 187 E HN 0.149 nan 8.360 nan 0.000 0.521 188 R N 0.839 121.295 120.500 -0.073 0.000 2.515 188 R HA 0.086 4.426 4.340 -0.000 0.000 0.294 188 R C -0.861 175.188 176.300 -0.418 0.000 1.021 188 R CA 0.119 56.092 56.100 -0.212 0.000 1.081 188 R CB -0.214 29.948 30.300 -0.230 0.000 1.263 188 R HN -0.007 nan 8.270 nan 0.000 0.557 189 H N -1.383 117.623 119.070 -0.107 0.000 2.996 189 H HA 0.206 4.762 4.556 -0.000 0.000 0.368 189 H C -0.337 174.863 175.328 -0.213 0.000 1.185 189 H CA -0.677 55.258 56.048 -0.189 0.000 1.160 189 H CB 1.956 31.561 29.762 -0.261 0.000 1.820 189 H HN 0.107 nan 8.280 nan 0.000 0.547 190 N N 0.820 119.467 118.700 -0.089 0.000 2.428 190 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 190 N C -0.294 175.087 175.510 -0.215 0.000 1.028 190 N CA 0.307 53.294 53.050 -0.104 0.000 0.877 190 N CB 0.697 39.145 38.487 -0.065 0.000 1.064 190 N HN 0.227 nan 8.380 nan 0.000 0.434 191 S N -0.517 114.933 115.700 -0.416 0.000 2.503 191 S HA 0.533 5.003 4.470 -0.000 0.000 0.301 191 S C -1.763 172.372 174.600 -0.774 0.000 1.087 191 S CA -0.414 57.515 58.200 -0.452 0.000 1.042 191 S CB 1.169 64.218 63.200 -0.251 0.000 1.043 191 S HN 0.239 nan 8.310 nan 0.000 0.489 192 Y N 0.927 120.942 120.300 -0.474 0.000 2.331 192 Y HA 0.405 4.955 4.550 -0.000 0.000 0.326 192 Y C 0.128 175.916 175.900 -0.187 0.000 1.020 192 Y CA -0.630 57.244 58.100 -0.376 0.000 1.136 192 Y CB 2.048 40.076 38.460 -0.720 0.000 1.157 192 Y HN 0.436 nan 8.280 nan 0.000 0.444 193 T N 2.614 117.221 114.554 0.088 0.000 2.861 193 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 193 T C -1.351 173.282 174.700 -0.112 0.000 1.003 193 T CA -0.518 61.574 62.100 -0.013 0.000 0.977 193 T CB 1.364 70.194 68.868 -0.063 0.000 0.996 193 T HN 0.684 nan 8.240 nan 0.000 0.448 194 c N 3.405 121.831 118.600 -0.290 0.000 2.369 194 c HA 0.564 5.134 4.570 -0.000 0.000 0.322 194 c C -0.417 173.428 174.090 -0.408 0.000 1.258 194 c CA -0.470 55.464 56.329 -0.658 0.000 1.487 194 c CB 0.010 42.044 42.510 -0.793 0.000 2.165 194 c HN 0.932 nan 8.230 nan 0.000 0.483 195 E N 3.781 123.738 120.200 -0.404 0.000 2.149 195 E HA 0.490 4.840 4.350 -0.000 0.000 0.255 195 E C -0.578 175.884 176.600 -0.230 0.000 0.888 195 E CA -0.129 56.124 56.400 -0.245 0.000 0.742 195 E CB 1.619 31.217 29.700 -0.171 0.000 1.164 195 E HN 0.814 nan 8.360 nan 0.000 0.422 196 A N 3.008 125.703 122.820 -0.208 0.000 2.276 196 A HA 0.419 4.739 4.320 -0.000 0.000 0.300 196 A C -0.042 177.469 177.584 -0.121 0.000 1.235 196 A CA -0.270 51.651 52.037 -0.195 0.000 0.867 196 A CB 0.710 19.556 19.000 -0.256 0.000 1.137 196 A HN 0.406 nan 8.150 nan 0.000 0.527 197 T N 3.299 117.809 114.554 -0.073 0.000 2.770 197 T HA 0.433 4.782 4.350 -0.000 0.000 0.283 197 T C -0.575 174.166 174.700 0.069 0.000 0.988 197 T CA -0.039 62.055 62.100 -0.009 0.000 0.957 197 T CB 0.203 69.068 68.868 -0.006 0.000 0.930 197 T HN 0.726 nan 8.240 nan 0.000 0.443 198 H N 1.916 120.949 119.070 -0.062 0.000 2.747 198 H HA 0.283 4.839 4.556 -0.000 0.000 0.371 198 H C 1.098 176.426 175.328 0.000 0.000 1.161 198 H CA -0.842 55.184 56.048 -0.037 0.000 1.167 198 H CB 1.807 31.529 29.762 -0.067 0.000 1.732 198 H HN 0.643 nan 8.280 nan 0.000 0.544 199 K N 1.372 121.618 120.400 -0.258 0.000 2.281 199 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 199 K C 1.477 178.027 176.600 -0.083 0.000 1.046 199 K CA 2.063 58.253 56.287 -0.161 0.000 0.938 199 K CB -0.082 32.303 32.500 -0.193 0.000 0.737 199 K HN 0.430 nan 8.250 nan 0.000 0.458 200 T N 0.788 115.304 114.554 -0.063 0.000 2.652 200 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 200 T C 0.923 175.660 174.700 0.062 0.000 1.039 200 T CA 1.489 63.630 62.100 0.069 0.000 1.153 200 T CB -0.353 68.655 68.868 0.233 0.000 0.863 200 T HN 0.582 nan 8.240 nan 0.000 0.428 201 S N 0.090 115.833 115.700 0.071 0.000 2.554 201 S HA 0.402 4.872 4.470 -0.000 0.000 0.278 201 S C 1.154 175.767 174.600 0.022 0.000 1.242 201 S CA 0.033 58.258 58.200 0.043 0.000 1.051 201 S CB 1.429 64.651 63.200 0.037 0.000 0.986 201 S HN 0.399 nan 8.310 nan 0.000 0.502 202 T N 1.947 116.509 114.554 0.013 0.000 2.851 202 T HA 0.119 4.469 4.350 -0.000 0.000 0.262 202 T C 0.677 175.377 174.700 0.001 0.000 1.043 202 T CA 0.844 62.947 62.100 0.006 0.000 1.140 202 T CB -0.331 68.539 68.868 0.004 0.000 0.872 202 T HN 0.578 nan 8.240 nan 0.000 0.446 203 S N 2.202 117.901 115.700 -0.002 0.000 2.501 203 S HA 0.645 5.115 4.470 -0.000 0.000 0.301 203 S C -2.646 171.945 174.600 -0.015 0.000 1.096 203 S CA -1.176 57.018 58.200 -0.009 0.000 1.063 203 S CB 1.717 64.911 63.200 -0.011 0.000 1.042 203 S HN 0.324 nan 8.310 nan 0.000 0.494 204 P HA 0.186 nan 4.420 nan 0.000 0.270 204 P C -0.730 176.540 177.300 -0.051 0.000 1.223 204 P CA -0.237 62.838 63.100 -0.042 0.000 0.785 204 P CB 0.252 31.919 31.700 -0.055 0.000 0.923 205 I N 1.165 121.693 120.570 -0.070 0.000 2.379 205 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 205 I C -0.100 175.959 176.117 -0.097 0.000 1.063 205 I CA -0.448 60.806 61.300 -0.076 0.000 1.351 205 I CB 0.503 38.450 38.000 -0.087 0.000 1.410 205 I HN -0.047 nan 8.210 nan 0.000 0.505 206 V N 7.744 127.611 119.914 -0.079 0.000 2.328 206 V HA 0.300 4.420 4.120 -0.000 0.000 0.278 206 V C 0.178 176.229 176.094 -0.071 0.000 1.021 206 V CA -0.656 61.593 62.300 -0.085 0.000 0.838 206 V CB 1.175 32.959 31.823 -0.065 0.000 0.999 206 V HN 0.580 nan 8.190 nan 0.000 0.447 207 K N 3.594 123.941 120.400 -0.088 0.000 2.244 207 K HA 0.744 5.064 4.320 -0.000 0.000 0.260 207 K C -0.315 176.275 176.600 -0.017 0.000 0.951 207 K CA -0.192 56.067 56.287 -0.048 0.000 0.826 207 K CB 2.237 34.705 32.500 -0.054 0.000 1.108 207 K HN 0.819 nan 8.250 nan 0.000 0.433 208 S N 1.734 117.458 115.700 0.040 0.000 2.607 208 S HA 0.788 5.258 4.470 -0.000 0.000 0.273 208 S C -0.795 173.916 174.600 0.185 0.000 1.148 208 S CA -0.919 57.327 58.200 0.076 0.000 0.833 208 S CB 1.237 64.428 63.200 -0.014 0.000 1.130 208 S HN 0.489 nan 8.310 nan 0.000 0.470 209 F N -0.707 119.313 119.950 0.117 0.000 2.675 209 F HA 0.736 5.262 4.527 -0.000 0.000 0.324 209 F C -1.112 174.778 175.800 0.149 0.000 1.106 209 F CA -1.147 56.917 58.000 0.107 0.000 0.970 209 F CB 1.042 40.100 39.000 0.097 0.000 1.385 209 F HN 0.506 nan 8.300 nan 0.000 0.489 210 N N 1.694 120.587 118.700 0.322 0.000 2.417 210 N HA 0.238 4.978 4.740 -0.000 0.000 0.274 210 N C 0.539 176.314 175.510 0.441 0.000 0.987 210 N CA -0.564 52.613 53.050 0.212 0.000 0.912 210 N CB 2.310 40.872 38.487 0.126 0.000 1.177 210 N HN 0.825 nan 8.380 nan 0.000 0.490 211 R N 2.654 123.387 120.500 0.388 0.000 2.105 211 R HA -0.148 4.191 4.340 -0.000 0.000 0.239 211 R C 0.813 177.241 176.300 0.214 0.000 1.135 211 R CA 1.361 57.694 56.100 0.388 0.000 0.967 211 R CB 0.093 30.470 30.300 0.127 0.000 0.861 211 R HN 0.416 nan 8.270 nan 0.000 0.442 212 N N 1.135 119.916 118.700 0.136 0.000 2.023 212 N HA -0.208 4.532 4.740 -0.000 0.000 0.200 212 N C 0.255 175.826 175.510 0.103 0.000 1.048 212 N CA 1.448 54.552 53.050 0.091 0.000 0.872 212 N CB -0.579 37.943 38.487 0.060 0.000 1.070 212 N HN 0.381 nan 8.380 nan 0.000 0.441 213 E N 0.000 120.272 120.200 0.119 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.463 56.400 0.105 0.000 0.976 213 E CB 0.000 29.770 29.700 0.117 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440