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 3m5h_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR I 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.011 3.960 0.084 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 L N 1.172 122.373 121.223 -0.036 0.000 2.189 2 L HA -0.055 4.336 4.340 0.084 0.000 0.214 2 L C 1.956 178.601 176.870 -0.375 0.000 1.097 2 L CA 1.413 56.114 54.840 -0.232 0.000 0.764 2 L CB -0.163 41.672 42.059 -0.373 0.000 0.900 2 L HN 0.588 nan 8.230 nan 0.000 0.436 3 F N -1.148 118.802 119.950 -0.000 0.000 2.695 3 F HA 0.263 4.821 4.527 0.053 0.000 0.303 3 F C 1.794 177.615 175.800 0.034 0.000 1.091 3 F CA 0.452 58.463 58.000 0.018 0.000 1.300 3 F CB 0.129 39.136 39.000 0.011 0.000 1.071 3 F HN 0.078 nan 8.300 nan 0.000 0.578 4 G N 0.594 109.462 108.800 0.114 0.000 2.168 4 G HA2 -0.334 3.677 3.960 0.084 0.000 0.257 4 G HA3 -0.334 3.677 3.960 0.084 0.000 0.257 4 G C 1.074 175.967 174.900 -0.012 0.000 0.997 4 G CA 0.539 45.684 45.100 0.076 0.000 0.708 4 G HN 0.560 nan 8.290 nan 0.000 0.520 5 A N -0.458 122.262 122.820 -0.167 0.000 1.896 5 A HA 0.647 5.018 4.320 0.084 0.000 0.213 5 A C 1.217 178.455 177.584 -0.577 0.000 1.306 5 A CA 0.799 52.416 52.037 -0.699 0.000 0.626 5 A CB 0.067 18.786 19.000 -0.468 0.000 0.994 5 A HN 0.707 nan 8.150 nan 0.000 0.475 6 I N 0.339 120.726 120.570 -0.306 0.000 2.533 6 I HA 0.285 4.505 4.170 0.084 0.000 0.284 6 I C 1.161 177.160 176.117 -0.196 0.000 1.109 6 I CA 0.629 61.784 61.300 -0.243 0.000 1.412 6 I CB 0.731 38.644 38.000 -0.145 0.000 1.396 6 I HN 0.614 nan 8.210 nan 0.000 0.543 7 A N 4.399 127.097 122.820 -0.203 0.000 2.822 7 A HA -0.147 4.224 4.320 0.084 0.000 0.287 7 A C 0.804 178.308 177.584 -0.133 0.000 1.479 7 A CA 1.025 52.973 52.037 -0.149 0.000 0.779 7 A CB -2.044 16.891 19.000 -0.109 0.000 1.022 7 A HN 1.058 nan 8.150 nan 0.000 0.532 8 G N -1.172 107.514 108.800 -0.189 0.000 3.190 8 G HA2 0.512 4.523 3.960 0.084 0.000 0.191 8 G HA3 0.512 4.523 3.960 0.084 0.000 0.191 8 G C 0.641 175.473 174.900 -0.114 0.000 1.523 8 G CA 0.282 45.303 45.100 -0.131 0.000 0.842 8 G HN 1.126 nan 8.290 nan 0.000 0.782 9 F N 0.675 120.553 119.950 -0.121 0.000 2.558 9 F HA 0.467 5.052 4.527 0.097 0.000 0.298 9 F C 0.802 176.511 175.800 -0.153 0.000 1.119 9 F CA -0.346 57.572 58.000 -0.137 0.000 1.451 9 F CB -0.299 38.601 39.000 -0.166 0.000 1.091 9 F HN -0.136 nan 8.300 nan 0.000 0.563 10 I N 2.701 122.917 120.570 -0.590 0.000 2.308 10 I HA 0.056 4.276 4.170 0.084 0.000 0.293 10 I C 1.047 177.008 176.117 -0.261 0.000 1.078 10 I CA -0.241 60.815 61.300 -0.406 0.000 1.292 10 I CB 0.830 38.502 38.000 -0.546 0.000 1.423 10 I HN 0.162 nan 8.210 nan 0.000 0.493 11 E N 5.623 125.734 120.200 -0.149 0.000 2.097 11 E HA -0.162 4.239 4.350 0.084 0.000 0.196 11 E C 0.186 176.712 176.600 -0.122 0.000 1.000 11 E CA 1.202 57.543 56.400 -0.100 0.000 0.804 11 E CB -0.132 29.542 29.700 -0.044 0.000 0.740 11 E HN 0.811 nan 8.360 nan 0.000 0.454 12 N N -0.970 117.637 118.700 -0.155 0.000 2.927 12 N HA 0.262 5.052 4.740 0.084 0.000 0.248 12 N C -0.157 175.187 175.510 -0.278 0.000 1.443 12 N CA -0.357 52.594 53.050 -0.165 0.000 0.870 12 N CB 1.160 39.598 38.487 -0.081 0.000 1.444 12 N HN -0.047 nan 8.380 nan 0.000 0.519 13 G N -0.822 107.825 108.800 -0.256 0.000 2.588 13 G HA2 0.393 4.404 3.960 0.084 0.000 0.281 13 G HA3 0.393 4.404 3.960 0.084 0.000 0.281 13 G C -1.110 173.681 174.900 -0.181 0.000 1.236 13 G CA -0.520 44.375 45.100 -0.342 0.000 0.969 13 G HN 0.453 nan 8.290 nan 0.000 0.504 14 W N 0.352 121.600 121.300 -0.087 0.000 2.318 14 W HA 0.418 5.130 4.660 0.087 0.000 0.315 14 W C 0.720 177.196 176.519 -0.071 0.000 1.033 14 W CA -1.005 56.301 57.345 -0.065 0.000 1.275 14 W CB 0.817 30.249 29.460 -0.046 0.000 1.250 14 W HN 0.783 nan 8.180 nan 0.000 0.421 15 E N 1.390 121.676 120.200 0.143 0.000 2.268 15 E HA -0.088 4.312 4.350 0.084 0.000 0.195 15 E C 2.065 178.696 176.600 0.051 0.000 0.995 15 E CA 0.965 57.398 56.400 0.055 0.000 0.836 15 E CB 0.214 29.928 29.700 0.023 0.000 0.763 15 E HN 0.621 nan 8.360 nan 0.000 0.491 16 G N 1.064 109.904 108.800 0.065 0.000 2.572 16 G HA2 -0.138 3.873 3.960 0.084 0.000 0.216 16 G HA3 -0.138 3.873 3.960 0.084 0.000 0.216 16 G C 0.819 175.744 174.900 0.042 0.000 1.133 16 G CA -0.212 44.902 45.100 0.023 0.000 0.791 16 G HN 0.114 nan 8.290 nan 0.000 0.538 17 L N 2.598 123.887 121.223 0.111 0.000 2.376 17 L HA 0.318 4.709 4.340 0.084 0.000 0.250 17 L C 1.634 178.555 176.870 0.085 0.000 1.335 17 L CA -0.242 54.679 54.840 0.135 0.000 1.214 17 L CB -0.413 41.811 42.059 0.275 0.000 1.395 17 L HN 0.340 nan 8.230 nan 0.000 0.424 18 I N -1.752 118.855 120.570 0.061 0.000 3.428 18 I HA 0.003 4.223 4.170 0.084 0.000 0.286 18 I C 1.364 177.526 176.117 0.076 0.000 1.287 18 I CA 0.555 61.885 61.300 0.051 0.000 1.396 18 I CB -0.412 37.609 38.000 0.035 0.000 1.062 18 I HN 0.508 nan 8.210 nan 0.000 0.471 19 N N 1.728 120.485 118.700 0.095 0.000 2.058 19 N HA 0.105 4.896 4.740 0.084 0.000 0.191 19 N C 1.098 176.695 175.510 0.145 0.000 1.037 19 N CA 1.266 54.386 53.050 0.116 0.000 0.848 19 N CB -0.154 38.410 38.487 0.128 0.000 1.021 19 N HN 0.573 nan 8.380 nan 0.000 0.422 20 G N -1.518 107.382 108.800 0.167 0.000 2.772 20 G HA2 0.227 4.237 3.960 0.084 0.000 0.284 20 G HA3 0.227 4.237 3.960 0.084 0.000 0.284 20 G C -1.096 173.959 174.900 0.259 0.000 1.217 20 G CA -0.648 44.585 45.100 0.221 0.000 0.831 20 G HN 0.096 nan 8.290 nan 0.000 0.523 21 W N -0.393 120.818 121.300 -0.148 0.000 2.574 21 W HA 0.420 5.128 4.660 0.080 0.000 0.282 21 W C 0.161 176.296 176.519 -0.640 0.000 1.197 21 W CA 0.263 57.342 57.345 -0.442 0.000 1.376 21 W CB -0.178 28.915 29.460 -0.611 0.000 1.091 21 W HN 0.265 nan 8.180 nan 0.000 0.569 22 Y N -0.658 119.752 120.300 0.183 0.000 2.524 22 Y HA 0.723 5.328 4.550 0.092 0.000 0.344 22 Y C 0.734 176.664 175.900 0.049 0.000 1.012 22 Y CA -0.898 57.225 58.100 0.037 0.000 1.068 22 Y CB 1.648 40.095 38.460 -0.022 0.000 1.249 22 Y HN -0.161 nan 8.280 nan 0.000 0.468 23 G N 0.544 109.442 108.800 0.164 0.000 2.619 23 G HA2 0.646 4.657 3.960 0.084 0.000 0.305 23 G HA3 0.646 4.657 3.960 0.084 0.000 0.305 23 G C -2.305 172.633 174.900 0.063 0.000 1.330 23 G CA -0.891 44.313 45.100 0.174 0.000 0.789 23 G HN 0.286 nan 8.290 nan 0.000 0.487 24 F N -0.285 119.899 119.950 0.391 0.000 2.532 24 F HA 0.788 5.365 4.527 0.082 0.000 0.321 24 F C 0.415 176.306 175.800 0.152 0.000 1.089 24 F CA -0.814 57.389 58.000 0.337 0.000 0.926 24 F CB 2.621 41.766 39.000 0.240 0.000 1.168 24 F HN 0.388 nan 8.300 nan 0.000 0.459 25 R N 1.853 122.501 120.500 0.247 0.000 2.513 25 R HA 0.508 4.899 4.340 0.084 0.000 0.301 25 R C -1.649 174.685 176.300 0.056 0.000 0.968 25 R CA -0.755 55.278 56.100 -0.111 0.000 0.872 25 R CB 1.073 31.021 30.300 -0.587 0.000 1.177 25 R HN 0.927 nan 8.270 nan 0.000 0.444 26 H N 1.000 120.071 119.070 0.002 0.000 2.622 26 H HA 0.509 5.115 4.556 0.083 0.000 0.363 26 H C -1.332 173.980 175.328 -0.025 0.000 1.151 26 H CA -0.998 55.057 56.048 0.010 0.000 1.184 26 H CB 1.739 31.505 29.762 0.007 0.000 1.643 26 H HN 0.320 nan 8.280 nan 0.000 0.531 27 Q N 1.811 121.674 119.800 0.106 0.000 2.333 27 Q HA 0.395 4.786 4.340 0.084 0.000 0.267 27 Q C -0.679 175.369 176.000 0.081 0.000 1.012 27 Q CA -0.639 55.195 55.803 0.051 0.000 0.824 27 Q CB 1.785 30.524 28.738 0.001 0.000 1.290 27 Q HN 0.947 nan 8.270 nan 0.000 0.449 28 N N -0.123 118.622 118.700 0.076 0.000 3.574 28 N HA 0.427 5.218 4.740 0.084 0.000 0.340 28 N C -0.549 174.972 175.510 0.018 0.000 1.650 28 N CA -0.300 52.771 53.050 0.034 0.000 0.762 28 N CB -0.171 38.336 38.487 0.033 0.000 2.206 28 N HN 0.327 nan 8.380 nan 0.000 0.621 29 A N -1.230 121.597 122.820 0.011 0.000 2.239 29 A HA 0.055 4.426 4.320 0.084 0.000 0.209 29 A C 0.996 178.590 177.584 0.015 0.000 1.171 29 A CA 0.896 52.938 52.037 0.009 0.000 0.768 29 A CB -0.714 18.291 19.000 0.008 0.000 0.790 29 A HN 0.593 nan 8.150 nan 0.000 0.478 30 Q N -1.719 118.098 119.800 0.027 0.000 2.164 30 Q HA 0.420 4.810 4.340 0.084 0.000 0.226 30 Q C 0.638 176.654 176.000 0.025 0.000 0.813 30 Q CA 0.365 56.186 55.803 0.030 0.000 0.978 30 Q CB 1.189 29.952 28.738 0.041 0.000 1.149 30 Q HN 0.726 nan 8.270 nan 0.000 0.489 31 G N 0.990 109.802 108.800 0.019 0.000 2.422 31 G HA2 -0.186 3.825 3.960 0.084 0.000 0.607 31 G HA3 -0.186 3.825 3.960 0.084 0.000 0.607 31 G C -1.278 173.591 174.900 -0.052 0.000 1.270 31 G CA -0.872 44.219 45.100 -0.015 0.000 0.992 31 G HN 0.115 nan 8.290 nan 0.000 0.499 32 E N -0.527 119.603 120.200 -0.117 0.000 2.392 32 E HA 0.533 4.933 4.350 0.084 0.000 0.256 32 E C 0.434 176.816 176.600 -0.364 0.000 1.145 32 E CA 0.211 56.468 56.400 -0.238 0.000 0.929 32 E CB 0.888 30.467 29.700 -0.202 0.000 0.998 32 E HN 1.476 nan 8.360 nan 0.000 0.442 33 G N 1.002 109.415 108.800 -0.644 0.000 2.761 33 G HA2 0.342 4.353 3.960 0.084 0.000 0.296 33 G HA3 0.342 4.353 3.960 0.084 0.000 0.296 33 G C -1.300 173.349 174.900 -0.420 0.000 1.416 33 G CA -0.493 44.265 45.100 -0.571 0.000 1.105 33 G HN 0.392 nan 8.290 nan 0.000 0.565 34 T N 0.542 114.979 114.554 -0.194 0.000 2.829 34 T HA 0.835 5.236 4.350 0.084 0.000 0.280 34 T C -0.074 174.651 174.700 0.042 0.000 0.999 34 T CA -0.103 61.928 62.100 -0.116 0.000 0.983 34 T CB 1.777 70.519 68.868 -0.210 0.000 0.968 34 T HN 1.401 nan 8.240 nan 0.000 0.446 35 A N 1.802 124.720 122.820 0.164 0.000 2.549 35 A HA 0.911 5.281 4.320 0.084 0.000 0.297 35 A C -0.568 177.212 177.584 0.326 0.000 1.061 35 A CA -0.919 51.254 52.037 0.226 0.000 0.690 35 A CB 1.267 20.403 19.000 0.227 0.000 1.287 35 A HN 1.064 nan 8.150 nan 0.000 0.402 36 A N 0.570 123.558 122.820 0.280 0.000 2.302 36 A HA 0.614 4.985 4.320 0.084 0.000 0.285 36 A C -0.424 177.376 177.584 0.361 0.000 1.105 36 A CA -0.121 52.094 52.037 0.296 0.000 0.816 36 A CB 0.393 19.534 19.000 0.235 0.000 1.067 36 A HN 0.853 nan 8.150 nan 0.000 0.489 37 D N 0.042 120.648 120.400 0.344 0.000 2.329 37 D HA 0.299 4.990 4.640 0.084 0.000 0.232 37 D C 0.477 176.945 176.300 0.280 0.000 1.088 37 D CA -0.263 53.955 54.000 0.364 0.000 0.835 37 D CB 0.418 41.405 40.800 0.311 0.000 1.078 37 D HN 0.463 nan 8.370 nan 0.000 0.495 38 Y N 4.597 124.989 120.300 0.154 0.000 2.133 38 Y HA -0.165 4.435 4.550 0.084 0.000 0.287 38 Y C 2.060 177.998 175.900 0.064 0.000 1.134 38 Y CA 1.783 59.939 58.100 0.094 0.000 1.133 38 Y CB 0.001 38.504 38.460 0.071 0.000 0.987 38 Y HN 0.386 nan 8.280 nan 0.000 0.502 39 K N 0.649 121.164 120.400 0.192 0.000 2.015 39 K HA -0.226 4.145 4.320 0.084 0.000 0.216 39 K C 2.343 178.912 176.600 -0.051 0.000 1.052 39 K CA 2.488 58.822 56.287 0.078 0.000 0.937 39 K CB -0.916 31.654 32.500 0.118 0.000 0.719 39 K HN 0.484 nan 8.250 nan 0.000 0.446 40 S N -1.306 114.378 115.700 -0.027 0.000 2.368 40 S HA -0.112 4.408 4.470 0.084 0.000 0.224 40 S C 2.095 176.688 174.600 -0.011 0.000 1.029 40 S CA 1.553 59.693 58.200 -0.101 0.000 0.988 40 S CB -0.949 62.110 63.200 -0.235 0.000 0.838 40 S HN 0.372 nan 8.310 nan 0.000 0.462 41 T N 1.883 116.482 114.554 0.076 0.000 2.652 41 T HA -0.125 4.276 4.350 0.084 0.000 0.267 41 T C 1.991 176.446 174.700 -0.407 0.000 1.039 41 T CA 1.842 63.907 62.100 -0.058 0.000 1.153 41 T CB -0.541 68.285 68.868 -0.070 0.000 0.863 41 T HN 0.388 nan 8.240 nan 0.000 0.428 42 Q N 0.863 120.390 119.800 -0.455 0.000 2.124 42 Q HA -0.031 4.360 4.340 0.084 0.000 0.202 42 Q C 2.480 178.281 176.000 -0.331 0.000 0.977 42 Q CA 1.473 56.981 55.803 -0.492 0.000 0.850 42 Q CB -0.707 27.633 28.738 -0.664 0.000 0.901 42 Q HN 0.458 nan 8.270 nan 0.000 0.429 43 S N -1.039 114.515 115.700 -0.242 0.000 2.382 43 S HA -0.131 4.389 4.470 0.084 0.000 0.228 43 S C 1.798 176.288 174.600 -0.183 0.000 1.027 43 S CA 1.265 59.363 58.200 -0.170 0.000 0.991 43 S CB -0.306 62.816 63.200 -0.130 0.000 0.823 43 S HN 0.509 nan 8.310 nan 0.000 0.469 44 A N 1.098 123.779 122.820 -0.231 0.000 1.898 44 A HA 0.185 4.556 4.320 0.084 0.000 0.214 44 A C 2.111 179.424 177.584 -0.453 0.000 1.183 44 A CA 1.011 52.902 52.037 -0.243 0.000 0.622 44 A CB -0.673 18.288 19.000 -0.065 0.000 0.824 44 A HN 0.583 nan 8.150 nan 0.000 0.444 45 I N 0.103 120.226 120.570 -0.746 0.000 2.163 45 I HA -0.274 3.947 4.170 0.084 0.000 0.243 45 I C 1.930 177.879 176.117 -0.279 0.000 1.085 45 I CA 1.664 62.600 61.300 -0.607 0.000 1.347 45 I CB -0.485 37.140 38.000 -0.626 0.000 1.044 45 I HN 0.234 nan 8.210 nan 0.000 0.408 46 D N 0.461 120.720 120.400 -0.235 0.000 2.133 46 D HA -0.224 4.467 4.640 0.084 0.000 0.195 46 D C 2.273 178.524 176.300 -0.082 0.000 0.997 46 D CA 1.290 55.211 54.000 -0.132 0.000 0.840 46 D CB -0.180 40.551 40.800 -0.115 0.000 0.947 46 D HN 0.409 nan 8.370 nan 0.000 0.452 47 Q N -0.612 119.138 119.800 -0.083 0.000 2.083 47 Q HA -0.052 4.338 4.340 0.084 0.000 0.198 47 Q C 2.226 178.230 176.000 0.006 0.000 0.969 47 Q CA 0.573 56.362 55.803 -0.023 0.000 0.838 47 Q CB 0.039 28.769 28.738 -0.013 0.000 0.900 47 Q HN 0.265 nan 8.270 nan 0.000 0.436 48 I N 0.178 120.742 120.570 -0.008 0.000 2.226 48 I HA -0.257 3.964 4.170 0.084 0.000 0.245 48 I C 2.189 178.321 176.117 0.026 0.000 1.100 48 I CA 1.367 62.690 61.300 0.039 0.000 1.374 48 I CB -0.330 37.724 38.000 0.090 0.000 1.057 48 I HN 0.145 nan 8.210 nan 0.000 0.413 49 T N 0.056 114.606 114.554 -0.007 0.000 2.759 49 T HA -0.168 4.233 4.350 0.084 0.000 0.269 49 T C 1.982 176.686 174.700 0.006 0.000 1.042 49 T CA 1.474 63.571 62.100 -0.004 0.000 1.140 49 T CB -0.896 67.956 68.868 -0.026 0.000 0.864 49 T HN 0.575 nan 8.240 nan 0.000 0.455 50 G N 1.596 110.400 108.800 0.006 0.000 2.442 50 G HA2 -0.217 3.794 3.960 0.084 0.000 0.219 50 G HA3 -0.217 3.794 3.960 0.084 0.000 0.219 50 G C 1.610 176.527 174.900 0.028 0.000 1.141 50 G CA 0.669 45.779 45.100 0.016 0.000 0.763 50 G HN 0.442 nan 8.290 nan 0.000 0.554 51 K N -0.156 120.268 120.400 0.040 0.000 2.057 51 K HA 0.129 4.500 4.320 0.084 0.000 0.206 51 K C 2.499 179.120 176.600 0.035 0.000 1.050 51 K CA 0.576 56.891 56.287 0.046 0.000 0.935 51 K CB -0.265 32.275 32.500 0.067 0.000 0.715 51 K HN 0.265 nan 8.250 nan 0.000 0.439 52 L N 1.367 122.609 121.223 0.032 0.000 2.083 52 L HA -0.191 4.200 4.340 0.084 0.000 0.209 52 L C 1.877 178.759 176.870 0.019 0.000 1.083 52 L CA 0.905 55.761 54.840 0.025 0.000 0.752 52 L CB -0.562 41.512 42.059 0.025 0.000 0.899 52 L HN 0.217 nan 8.230 nan 0.000 0.433 53 N N 0.287 118.998 118.700 0.017 0.000 2.223 53 N HA -0.167 4.624 4.740 0.084 0.000 0.185 53 N C 1.907 177.426 175.510 0.015 0.000 1.016 53 N CA 1.147 54.205 53.050 0.014 0.000 0.863 53 N CB -0.221 38.273 38.487 0.011 0.000 0.983 53 N HN 0.319 nan 8.380 nan 0.000 0.429 54 R N 0.096 120.608 120.500 0.019 0.000 2.115 54 R HA 0.138 4.528 4.340 0.084 0.000 0.226 54 R C 1.784 178.097 176.300 0.022 0.000 1.100 54 R CA 0.667 56.780 56.100 0.021 0.000 0.980 54 R CB 0.078 30.393 30.300 0.024 0.000 0.875 54 R HN 0.217 nan 8.270 nan 0.000 0.445 55 L N -0.054 121.181 121.223 0.020 0.000 2.470 55 L HA 0.206 4.596 4.340 0.084 0.000 0.219 55 L C 0.381 177.256 176.870 0.008 0.000 1.071 55 L CA 0.007 54.857 54.840 0.017 0.000 0.850 55 L CB 0.308 42.379 42.059 0.021 0.000 1.040 55 L HN 0.001 nan 8.230 nan 0.000 0.475 56 I N 0.418 120.994 120.570 0.009 0.000 2.437 56 I HA 0.341 4.562 4.170 0.084 0.000 0.298 56 I C 1.188 177.306 176.117 0.002 0.000 0.984 56 I CA -0.023 61.280 61.300 0.004 0.000 1.214 56 I CB 0.767 38.771 38.000 0.007 0.000 1.365 56 I HN 0.276 nan 8.210 nan 0.000 0.469 57 G N 4.782 113.581 108.800 -0.002 0.000 2.176 57 G HA2 -0.273 3.737 3.960 0.084 0.000 0.252 57 G HA3 -0.273 3.737 3.960 0.084 0.000 0.252 57 G C 0.371 175.270 174.900 -0.002 0.000 1.024 57 G CA -0.106 44.993 45.100 -0.002 0.000 0.755 57 G HN 0.626 nan 8.290 nan 0.000 0.507 58 K N 0.834 121.231 120.400 -0.004 0.000 2.382 58 K HA 0.370 4.741 4.320 0.084 0.000 0.275 58 K C 0.808 177.405 176.600 -0.005 0.000 1.009 58 K CA 0.346 56.631 56.287 -0.003 0.000 0.970 58 K CB 0.410 32.906 32.500 -0.007 0.000 0.934 58 K HN 0.182 nan 8.250 nan 0.000 0.479 59 T N 3.041 117.595 114.554 -0.000 0.000 2.884 59 T HA 0.147 4.548 4.350 0.084 0.000 0.298 59 T C 0.062 174.762 174.700 -0.000 0.000 0.998 59 T CA -0.597 61.503 62.100 -0.001 0.000 1.124 59 T CB 0.364 69.232 68.868 0.001 0.000 0.931 59 T HN 0.447 nan 8.240 nan 0.000 0.531 60 N N 1.984 120.684 118.700 -0.000 0.000 2.432 60 N HA 0.275 5.066 4.740 0.084 0.000 0.292 60 N C -0.354 175.165 175.510 0.015 0.000 1.193 60 N CA -0.755 52.301 53.050 0.010 0.000 0.878 60 N CB 1.497 39.987 38.487 0.006 0.000 1.252 60 N HN 0.567 nan 8.380 nan 0.000 0.520 61 Q N 0.599 120.423 119.800 0.040 0.000 2.327 61 Q HA 0.100 4.491 4.340 0.084 0.000 0.254 61 Q C -0.223 175.743 176.000 -0.056 0.000 0.952 61 Q CA -0.043 55.732 55.803 -0.047 0.000 0.884 61 Q CB 1.061 29.733 28.738 -0.110 0.000 1.224 61 Q HN 0.362 nan 8.270 nan 0.000 0.422 62 Q N 1.844 121.546 119.800 -0.165 0.000 2.288 62 Q HA 0.309 4.700 4.340 0.084 0.000 0.254 62 Q C -1.520 174.297 176.000 -0.305 0.000 0.932 62 Q CA 0.022 55.757 55.803 -0.114 0.000 0.902 62 Q CB 0.536 29.223 28.738 -0.086 0.000 1.203 62 Q HN 0.441 nan 8.270 nan 0.000 0.415 63 F N 2.018 121.961 119.950 -0.011 0.000 2.540 63 F HA 0.375 4.952 4.527 0.084 0.000 0.317 63 F C 0.101 175.897 175.800 -0.007 0.000 1.104 63 F CA -0.759 57.238 58.000 -0.006 0.000 0.913 63 F CB 1.962 40.957 39.000 -0.008 0.000 1.170 63 F HN 0.537 nan 8.300 nan 0.000 0.450 64 E N 2.138 122.430 120.200 0.153 0.000 2.292 64 E HA 0.379 4.779 4.350 0.084 0.000 0.258 64 E C -0.829 175.825 176.600 0.091 0.000 1.115 64 E CA -1.049 55.404 56.400 0.088 0.000 0.929 64 E CB 1.626 31.354 29.700 0.046 0.000 1.161 64 E HN 0.443 nan 8.360 nan 0.000 0.453 65 L N 2.697 123.949 121.223 0.048 0.000 2.410 65 L HA 0.136 4.526 4.340 0.084 0.000 0.273 65 L C 0.489 177.377 176.870 0.029 0.000 1.144 65 L CA 0.351 55.206 54.840 0.025 0.000 0.863 65 L CB 0.239 42.297 42.059 -0.001 0.000 1.140 65 L HN 0.592 nan 8.230 nan 0.000 0.463 66 I N -0.609 119.978 120.570 0.028 0.000 3.936 66 I HA 0.434 4.654 4.170 0.084 0.000 0.330 66 I C -0.405 175.720 176.117 0.014 0.000 1.509 66 I CA -0.291 61.027 61.300 0.030 0.000 1.126 66 I CB 0.593 38.623 38.000 0.050 0.000 1.115 66 I HN 0.369 nan 8.210 nan 0.000 0.424 67 D N 0.843 121.240 120.400 -0.006 0.000 2.570 67 D HA 0.440 5.131 4.640 0.084 0.000 0.244 67 D C -1.480 174.790 176.300 -0.050 0.000 1.178 67 D CA -0.414 53.572 54.000 -0.022 0.000 0.881 67 D CB 2.037 42.819 40.800 -0.030 0.000 1.453 67 D HN 0.016 nan 8.370 nan 0.000 0.447 68 N N 1.165 119.828 118.700 -0.060 0.000 2.461 68 N HA 0.113 4.904 4.740 0.084 0.000 0.284 68 N C -0.118 175.308 175.510 -0.140 0.000 1.049 68 N CA -0.162 52.829 53.050 -0.099 0.000 0.889 68 N CB 1.870 40.334 38.487 -0.037 0.000 1.365 68 N HN 0.531 nan 8.380 nan 0.000 0.499 69 E N 2.449 122.462 120.200 -0.312 0.000 2.158 69 E HA 0.036 4.437 4.350 0.084 0.000 0.191 69 E C 0.515 176.993 176.600 -0.204 0.000 0.982 69 E CA 0.969 57.160 56.400 -0.348 0.000 0.823 69 E CB 0.240 29.578 29.700 -0.604 0.000 0.766 69 E HN 0.629 nan 8.360 nan 0.000 0.468 70 F N -0.302 119.654 119.950 0.010 0.000 2.505 70 F HA 0.208 4.786 4.527 0.084 0.000 0.289 70 F C 0.442 176.247 175.800 0.009 0.000 1.101 70 F CA -0.450 57.555 58.000 0.009 0.000 1.446 70 F CB 0.426 39.431 39.000 0.008 0.000 1.123 70 F HN -0.199 nan 8.300 nan 0.000 0.564 71 N N 0.783 119.575 118.700 0.154 0.000 2.569 71 N HA 0.134 4.925 4.740 0.084 0.000 0.254 71 N C -1.066 174.472 175.510 0.046 0.000 1.004 71 N CA -0.375 52.730 53.050 0.093 0.000 0.904 71 N CB 0.943 39.483 38.487 0.088 0.000 1.165 71 N HN -0.067 nan 8.380 nan 0.000 0.513 72 E N 2.705 122.929 120.200 0.039 0.000 2.585 72 E HA -0.018 4.382 4.350 0.084 0.000 0.252 72 E C 0.023 176.634 176.600 0.019 0.000 0.981 72 E CA -0.052 56.362 56.400 0.023 0.000 0.943 72 E CB 0.153 29.867 29.700 0.024 0.000 0.923 72 E HN 0.549 nan 8.360 nan 0.000 0.486 73 I N 0.561 121.138 120.570 0.013 0.000 3.021 73 I HA 0.270 4.491 4.170 0.084 0.000 0.303 73 I C 0.554 176.679 176.117 0.013 0.000 1.044 73 I CA -0.869 60.438 61.300 0.013 0.000 1.266 73 I CB 0.778 38.784 38.000 0.010 0.000 1.447 73 I HN 0.465 nan 8.210 nan 0.000 0.593 74 E N 2.151 122.358 120.200 0.012 0.000 2.652 74 E HA -0.132 4.269 4.350 0.084 0.000 0.255 74 E C 0.445 177.051 176.600 0.010 0.000 0.952 74 E CA 0.286 56.692 56.400 0.010 0.000 0.947 74 E CB 0.789 30.494 29.700 0.008 0.000 0.912 74 E HN 0.698 nan 8.360 nan 0.000 0.489 75 Q N 2.638 122.444 119.800 0.010 0.000 2.135 75 Q HA -0.263 4.127 4.340 0.084 0.000 0.204 75 Q C 1.856 177.862 176.000 0.009 0.000 0.981 75 Q CA 1.921 57.730 55.803 0.011 0.000 0.856 75 Q CB -0.106 28.638 28.738 0.011 0.000 0.902 75 Q HN 0.567 nan 8.270 nan 0.000 0.425 76 Q N 0.527 120.329 119.800 0.003 0.000 2.014 76 Q HA -0.185 4.206 4.340 0.084 0.000 0.207 76 Q C 1.697 177.697 176.000 -0.001 0.000 0.993 76 Q CA 1.928 57.729 55.803 -0.004 0.000 0.850 76 Q CB -0.244 28.489 28.738 -0.008 0.000 0.916 76 Q HN 0.512 nan 8.270 nan 0.000 0.417 77 I N -0.540 120.033 120.570 0.005 0.000 2.286 77 I HA -0.114 4.107 4.170 0.084 0.000 0.245 77 I C 2.256 178.387 176.117 0.023 0.000 1.104 77 I CA 0.900 62.207 61.300 0.012 0.000 1.397 77 I CB -0.865 37.142 38.000 0.013 0.000 1.072 77 I HN 0.388 nan 8.210 nan 0.000 0.417 78 G N 1.404 110.217 108.800 0.022 0.000 2.491 78 G HA2 -0.289 3.721 3.960 0.084 0.000 0.218 78 G HA3 -0.289 3.721 3.960 0.084 0.000 0.218 78 G C 1.484 176.411 174.900 0.044 0.000 1.180 78 G CA 0.954 46.071 45.100 0.028 0.000 0.774 78 G HN 0.299 nan 8.290 nan 0.000 0.562 79 N N 0.237 118.963 118.700 0.043 0.000 2.223 79 N HA -0.092 4.698 4.740 0.084 0.000 0.185 79 N C 2.339 177.911 175.510 0.103 0.000 1.016 79 N CA 1.083 54.172 53.050 0.066 0.000 0.863 79 N CB -0.191 38.322 38.487 0.043 0.000 0.983 79 N HN 0.223 nan 8.380 nan 0.000 0.429 80 V N 1.507 121.461 119.914 0.066 0.000 2.307 80 V HA -0.156 4.015 4.120 0.084 0.000 0.245 80 V C 2.302 178.493 176.094 0.160 0.000 1.045 80 V CA 1.081 63.429 62.300 0.081 0.000 1.024 80 V CB -0.315 31.518 31.823 0.017 0.000 0.651 80 V HN 0.173 nan 8.190 nan 0.000 0.449 81 I N 0.589 121.224 120.570 0.108 0.000 2.127 81 I HA -0.260 3.960 4.170 0.084 0.000 0.241 81 I C 2.375 178.558 176.117 0.109 0.000 1.075 81 I CA 1.778 63.137 61.300 0.099 0.000 1.334 81 I CB -0.580 37.455 38.000 0.059 0.000 1.040 81 I HN 0.335 nan 8.210 nan 0.000 0.405 82 N N -0.043 118.718 118.700 0.102 0.000 2.104 82 N HA -0.254 4.537 4.740 0.084 0.000 0.190 82 N C 1.378 176.958 175.510 0.116 0.000 1.024 82 N CA 1.283 54.384 53.050 0.085 0.000 0.853 82 N CB -0.529 38.002 38.487 0.072 0.000 1.008 82 N HN 0.465 nan 8.380 nan 0.000 0.424 83 W N 1.637 122.935 121.300 -0.003 0.000 2.354 83 W HA -0.162 4.548 4.660 0.085 0.000 0.315 83 W C 2.191 178.709 176.519 -0.002 0.000 1.206 83 W CA 1.932 59.275 57.345 -0.003 0.000 1.290 83 W CB -0.690 28.767 29.460 -0.004 0.000 1.152 83 W HN -0.061 nan 8.180 nan 0.000 0.489 84 T N 0.314 115.061 114.554 0.321 0.000 2.652 84 T HA -0.292 4.109 4.350 0.084 0.000 0.267 84 T C 1.787 176.484 174.700 -0.006 0.000 1.039 84 T CA 1.864 64.067 62.100 0.172 0.000 1.153 84 T CB -0.548 68.444 68.868 0.207 0.000 0.863 84 T HN 0.176 nan 8.240 nan 0.000 0.428 85 R N 0.906 121.411 120.500 0.008 0.000 2.094 85 R HA -0.165 4.226 4.340 0.084 0.000 0.239 85 R C 2.047 178.304 176.300 -0.071 0.000 1.137 85 R CA 2.061 58.144 56.100 -0.030 0.000 0.943 85 R CB -0.331 29.957 30.300 -0.020 0.000 0.850 85 R HN 0.278 nan 8.270 nan 0.000 0.433 86 D N -0.052 120.281 120.400 -0.111 0.000 2.117 86 D HA -0.135 4.556 4.640 0.084 0.000 0.197 86 D C 1.708 177.873 176.300 -0.224 0.000 0.987 86 D CA 1.537 55.444 54.000 -0.156 0.000 0.829 86 D CB -0.306 40.387 40.800 -0.178 0.000 0.961 86 D HN 0.422 nan 8.370 nan 0.000 0.460 87 A N 0.732 123.338 122.820 -0.357 0.000 1.933 87 A HA -0.170 4.201 4.320 0.084 0.000 0.218 87 A C 2.130 179.595 177.584 -0.198 0.000 1.175 87 A CA 1.305 53.109 52.037 -0.389 0.000 0.628 87 A CB -0.367 18.271 19.000 -0.603 0.000 0.814 87 A HN 0.091 nan 8.150 nan 0.000 0.444 88 M N -0.471 119.066 119.600 -0.104 0.000 2.117 88 M HA -0.099 4.431 4.480 0.084 0.000 0.262 88 M C 2.195 178.557 176.300 0.104 0.000 1.065 88 M CA 1.994 57.307 55.300 0.020 0.000 1.114 88 M CB -2.088 30.569 32.600 0.093 0.000 1.361 88 M HN 0.416 nan 8.290 nan 0.000 0.408 89 T N 0.279 114.858 114.554 0.041 0.000 2.720 89 T HA -0.205 4.195 4.350 0.084 0.000 0.268 89 T C 1.799 176.522 174.700 0.039 0.000 1.037 89 T CA 1.767 63.898 62.100 0.052 0.000 1.144 89 T CB -0.231 68.633 68.868 -0.007 0.000 0.864 89 T HN 0.483 nan 8.240 nan 0.000 0.444 90 E N 0.139 120.317 120.200 -0.037 0.000 2.110 90 E HA -0.085 4.316 4.350 0.084 0.000 0.193 90 E C 2.079 178.658 176.600 -0.036 0.000 0.988 90 E CA 0.828 57.197 56.400 -0.051 0.000 0.804 90 E CB -0.135 29.491 29.700 -0.124 0.000 0.745 90 E HN 0.504 nan 8.360 nan 0.000 0.458 91 I N -0.705 119.809 120.570 -0.092 0.000 2.277 91 I HA -0.192 4.029 4.170 0.084 0.000 0.243 91 I C 1.801 177.841 176.117 -0.128 0.000 1.094 91 I CA 0.854 62.045 61.300 -0.181 0.000 1.393 91 I CB -0.237 37.554 38.000 -0.348 0.000 1.078 91 I HN 0.246 nan 8.210 nan 0.000 0.417 92 W N 0.628 121.940 121.300 0.020 0.000 2.388 92 W HA -0.144 4.566 4.660 0.084 0.000 0.294 92 W C 2.846 179.381 176.519 0.026 0.000 1.212 92 W CA 0.775 58.132 57.345 0.020 0.000 1.271 92 W CB -0.395 29.055 29.460 -0.016 0.000 1.126 92 W HN -0.045 nan 8.180 nan 0.000 0.535 93 S N -0.451 115.383 115.700 0.223 0.000 2.368 93 S HA -0.289 4.232 4.470 0.084 0.000 0.225 93 S C 1.457 176.130 174.600 0.122 0.000 1.030 93 S CA 1.615 59.898 58.200 0.138 0.000 0.999 93 S CB -0.883 62.371 63.200 0.089 0.000 0.844 93 S HN 0.419 nan 8.310 nan 0.000 0.459 94 Y N 3.184 123.486 120.300 0.002 0.000 2.089 94 Y HA -0.210 4.391 4.550 0.085 0.000 0.282 94 Y C 2.089 177.984 175.900 -0.009 0.000 1.139 94 Y CA 1.827 59.914 58.100 -0.021 0.000 1.123 94 Y CB -0.659 37.766 38.460 -0.059 0.000 0.980 94 Y HN 0.142 nan 8.280 nan 0.000 0.493 95 N N 0.720 119.464 118.700 0.074 0.000 2.061 95 N HA -0.250 4.540 4.740 0.084 0.000 0.193 95 N C 1.950 177.452 175.510 -0.012 0.000 1.030 95 N CA 1.845 54.891 53.050 -0.007 0.000 0.856 95 N CB -0.939 37.580 38.487 0.054 0.000 1.023 95 N HN 0.589 nan 8.380 nan 0.000 0.424 96 A N 0.608 123.474 122.820 0.076 0.000 1.873 96 A HA -0.146 4.225 4.320 0.084 0.000 0.215 96 A C 2.237 179.810 177.584 -0.018 0.000 1.186 96 A CA 1.761 53.834 52.037 0.061 0.000 0.616 96 A CB -0.671 18.385 19.000 0.093 0.000 0.823 96 A HN 0.359 nan 8.150 nan 0.000 0.442 97 E N -0.534 119.632 120.200 -0.057 0.000 2.077 97 E HA -0.184 4.217 4.350 0.084 0.000 0.193 97 E C 1.818 178.335 176.600 -0.138 0.000 0.989 97 E CA 1.396 57.744 56.400 -0.085 0.000 0.800 97 E CB -0.269 29.380 29.700 -0.086 0.000 0.746 97 E HN 0.438 nan 8.360 nan 0.000 0.452 98 L N 0.019 121.089 121.223 -0.255 0.000 2.072 98 L HA -0.027 4.364 4.340 0.084 0.000 0.205 98 L C 2.150 178.937 176.870 -0.140 0.000 1.079 98 L CA 1.346 56.024 54.840 -0.270 0.000 0.752 98 L CB -0.668 41.088 42.059 -0.504 0.000 0.906 98 L HN 0.330 nan 8.230 nan 0.000 0.436 99 L N -1.087 120.076 121.223 -0.099 0.000 1.989 99 L HA -0.189 4.202 4.340 0.084 0.000 0.211 99 L C 2.352 179.211 176.870 -0.020 0.000 1.071 99 L CA 2.109 56.928 54.840 -0.036 0.000 0.749 99 L CB -0.732 41.330 42.059 0.005 0.000 0.890 99 L HN 0.124 nan 8.230 nan 0.000 0.431 100 V N -0.025 119.877 119.914 -0.020 0.000 2.358 100 V HA -0.254 3.917 4.120 0.084 0.000 0.246 100 V C 2.780 178.868 176.094 -0.009 0.000 1.047 100 V CA 1.547 63.843 62.300 -0.007 0.000 1.035 100 V CB -1.435 30.384 31.823 -0.007 0.000 0.658 100 V HN 0.621 nan 8.190 nan 0.000 0.452 101 A N -0.283 122.520 122.820 -0.028 0.000 1.858 101 A HA -0.276 4.095 4.320 0.084 0.000 0.216 101 A C 2.318 179.898 177.584 -0.008 0.000 1.190 101 A CA 2.422 54.444 52.037 -0.024 0.000 0.617 101 A CB -0.558 18.415 19.000 -0.045 0.000 0.827 101 A HN 0.481 nan 8.150 nan 0.000 0.443 102 M N -0.794 118.796 119.600 -0.016 0.000 2.086 102 M HA -0.170 4.361 4.480 0.084 0.000 0.261 102 M C 1.954 178.279 176.300 0.041 0.000 1.067 102 M CA 2.024 57.325 55.300 0.002 0.000 1.116 102 M CB -0.414 32.174 32.600 -0.020 0.000 1.348 102 M HN 0.410 nan 8.290 nan 0.000 0.407 103 E N 0.722 120.945 120.200 0.039 0.000 2.085 103 E HA -0.192 4.209 4.350 0.084 0.000 0.194 103 E C 1.653 178.315 176.600 0.103 0.000 0.994 103 E CA 1.341 57.790 56.400 0.080 0.000 0.801 103 E CB -0.697 29.038 29.700 0.058 0.000 0.743 103 E HN 0.619 nan 8.360 nan 0.000 0.453 104 N N 1.018 119.754 118.700 0.059 0.000 2.120 104 N HA -0.169 4.621 4.740 0.084 0.000 0.188 104 N C 1.868 177.408 175.510 0.050 0.000 1.024 104 N CA 1.003 54.080 53.050 0.045 0.000 0.852 104 N CB -0.447 38.051 38.487 0.018 0.000 1.003 104 N HN 0.145 nan 8.380 nan 0.000 0.424 105 Q N 0.464 120.298 119.800 0.057 0.000 2.077 105 Q HA -0.179 4.212 4.340 0.084 0.000 0.206 105 Q C 2.079 178.139 176.000 0.100 0.000 0.989 105 Q CA 1.603 57.443 55.803 0.061 0.000 0.853 105 Q CB -0.467 28.304 28.738 0.056 0.000 0.907 105 Q HN 0.587 nan 8.270 nan 0.000 0.418 106 H N -1.335 117.756 119.070 0.035 0.000 2.326 106 H HA -0.084 4.522 4.556 0.084 0.000 0.301 106 H C 1.556 176.925 175.328 0.068 0.000 1.081 106 H CA 1.847 57.927 56.048 0.054 0.000 1.334 106 H CB 0.119 29.908 29.762 0.045 0.000 1.385 106 H HN 0.342 nan 8.280 nan 0.000 0.504 107 T N 1.458 116.008 114.554 -0.007 0.000 2.699 107 T HA -0.165 4.236 4.350 0.084 0.000 0.268 107 T C 2.260 176.943 174.700 -0.027 0.000 1.036 107 T CA 1.713 63.792 62.100 -0.035 0.000 1.147 107 T CB -0.289 68.609 68.868 0.051 0.000 0.862 107 T HN 0.280 nan 8.240 nan 0.000 0.446 108 I N 1.104 121.671 120.570 -0.005 0.000 2.179 108 I HA -0.164 4.057 4.170 0.084 0.000 0.242 108 I C 2.360 178.487 176.117 0.017 0.000 1.088 108 I CA 1.257 62.556 61.300 -0.001 0.000 1.357 108 I CB -0.308 37.690 38.000 -0.004 0.000 1.051 108 I HN 0.124 nan 8.210 nan 0.000 0.409 109 D N 0.615 121.032 120.400 0.029 0.000 2.144 109 D HA -0.157 4.533 4.640 0.084 0.000 0.200 109 D C 2.158 178.513 176.300 0.093 0.000 0.978 109 D CA 1.043 55.115 54.000 0.120 0.000 0.833 109 D CB -0.236 40.654 40.800 0.150 0.000 0.961 109 D HN 0.335 nan 8.370 nan 0.000 0.470 110 L N 0.529 121.690 121.223 -0.104 0.000 2.017 110 L HA -0.160 4.231 4.340 0.084 0.000 0.208 110 L C 2.239 179.068 176.870 -0.069 0.000 1.073 110 L CA 1.730 56.465 54.840 -0.176 0.000 0.745 110 L CB -0.214 41.634 42.059 -0.351 0.000 0.894 110 L HN -0.047 nan 8.230 nan 0.000 0.432 111 A N -0.272 122.569 122.820 0.035 0.000 1.902 111 A HA -0.301 4.070 4.320 0.084 0.000 0.217 111 A C 1.967 179.632 177.584 0.135 0.000 1.181 111 A CA 1.968 54.116 52.037 0.185 0.000 0.623 111 A CB -0.955 18.163 19.000 0.197 0.000 0.818 111 A HN 0.634 nan 8.150 nan 0.000 0.443 112 D N -0.482 119.953 120.400 0.058 0.000 2.104 112 D HA -0.155 4.535 4.640 0.084 0.000 0.194 112 D C 2.215 178.468 176.300 -0.079 0.000 0.994 112 D CA 1.746 55.767 54.000 0.035 0.000 0.830 112 D CB -0.244 40.623 40.800 0.112 0.000 0.959 112 D HN 0.333 nan 8.370 nan 0.000 0.452 113 S N -0.476 115.064 115.700 -0.266 0.000 2.365 113 S HA -0.206 4.315 4.470 0.084 0.000 0.225 113 S C 1.819 176.150 174.600 -0.447 0.000 1.039 113 S CA 1.446 59.193 58.200 -0.754 0.000 1.033 113 S CB -0.351 62.259 63.200 -0.982 0.000 0.887 113 S HN 0.229 nan 8.310 nan 0.000 0.447 114 E N 0.530 120.525 120.200 -0.341 0.000 2.085 114 E HA -0.158 4.243 4.350 0.084 0.000 0.194 114 E C 1.971 178.221 176.600 -0.583 0.000 0.994 114 E CA 1.242 57.377 56.400 -0.442 0.000 0.801 114 E CB -0.531 28.883 29.700 -0.478 0.000 0.743 114 E HN 0.585 nan 8.360 nan 0.000 0.453 115 M N 0.700 119.999 119.600 -0.502 0.000 2.086 115 M HA -0.148 4.383 4.480 0.084 0.000 0.261 115 M C 2.374 178.594 176.300 -0.134 0.000 1.067 115 M CA 1.698 56.807 55.300 -0.319 0.000 1.116 115 M CB -0.551 32.005 32.600 -0.075 0.000 1.348 115 M HN -0.000 nan 8.290 nan 0.000 0.407 116 S N -0.265 115.381 115.700 -0.090 0.000 2.368 116 S HA -0.177 4.343 4.470 0.084 0.000 0.225 116 S C 1.940 176.594 174.600 0.090 0.000 1.030 116 S CA 1.651 59.893 58.200 0.069 0.000 0.999 116 S CB -0.278 62.967 63.200 0.075 0.000 0.844 116 S HN 0.591 nan 8.310 nan 0.000 0.459 117 K N 0.241 120.604 120.400 -0.062 0.000 2.103 117 K HA -0.099 4.271 4.320 0.084 0.000 0.207 117 K C 2.071 178.667 176.600 -0.008 0.000 1.048 117 K CA 1.373 57.630 56.287 -0.050 0.000 0.930 117 K CB -0.381 32.040 32.500 -0.131 0.000 0.716 117 K HN 0.330 nan 8.250 nan 0.000 0.444 118 L N 0.253 121.448 121.223 -0.047 0.000 2.072 118 L HA -0.159 4.232 4.340 0.084 0.000 0.205 118 L C 2.203 179.143 176.870 0.117 0.000 1.079 118 L CA 1.522 56.355 54.840 -0.012 0.000 0.752 118 L CB -0.645 41.334 42.059 -0.133 0.000 0.906 118 L HN 0.137 nan 8.230 nan 0.000 0.436 119 Y N 0.236 120.575 120.300 0.065 0.000 2.181 119 Y HA -0.211 4.364 4.550 0.041 0.000 0.288 119 Y C 2.400 178.452 175.900 0.254 0.000 1.146 119 Y CA 2.008 60.247 58.100 0.232 0.000 1.164 119 Y CB 0.029 38.653 38.460 0.273 0.000 0.982 119 Y HN 0.265 nan 8.280 nan 0.000 0.515 120 E N 0.369 120.714 120.200 0.241 0.000 2.106 120 E HA -0.211 4.190 4.350 0.084 0.000 0.192 120 E C 2.284 178.891 176.600 0.012 0.000 0.984 120 E CA 1.056 57.527 56.400 0.117 0.000 0.806 120 E CB -0.417 29.368 29.700 0.142 0.000 0.750 120 E HN 0.527 nan 8.360 nan 0.000 0.458 121 R N 0.991 121.504 120.500 0.021 0.000 2.094 121 R HA -0.153 4.238 4.340 0.084 0.000 0.239 121 R C 2.261 178.521 176.300 -0.066 0.000 1.137 121 R CA 1.874 57.972 56.100 -0.003 0.000 0.943 121 R CB -0.330 29.989 30.300 0.031 0.000 0.850 121 R HN 0.001 nan 8.270 nan 0.000 0.433 122 V N 1.674 121.531 119.914 -0.095 0.000 2.407 122 V HA -0.247 3.924 4.120 0.084 0.000 0.248 122 V C 2.542 178.276 176.094 -0.600 0.000 1.055 122 V CA 2.163 64.296 62.300 -0.279 0.000 1.049 122 V CB -0.627 31.078 31.823 -0.197 0.000 0.662 122 V HN 0.440 nan 8.190 nan 0.000 0.455 123 K N 0.435 120.503 120.400 -0.552 0.000 2.002 123 K HA -0.237 4.134 4.320 0.084 0.000 0.209 123 K C 2.272 178.721 176.600 -0.253 0.000 1.048 123 K CA 1.821 57.831 56.287 -0.462 0.000 0.930 123 K CB -0.150 32.295 32.500 -0.091 0.000 0.714 123 K HN 0.371 nan 8.250 nan 0.000 0.438 124 K N 0.456 120.767 120.400 -0.149 0.000 2.147 124 K HA -0.187 4.184 4.320 0.084 0.000 0.205 124 K C 2.327 178.861 176.600 -0.109 0.000 1.049 124 K CA 1.446 57.674 56.287 -0.098 0.000 0.936 124 K CB -0.034 32.434 32.500 -0.053 0.000 0.722 124 K HN 0.275 nan 8.250 nan 0.000 0.446 125 Q N 0.694 120.419 119.800 -0.126 0.000 2.050 125 Q HA -0.106 4.284 4.340 0.084 0.000 0.202 125 Q C 1.860 177.832 176.000 -0.046 0.000 0.980 125 Q CA 1.201 56.963 55.803 -0.069 0.000 0.840 125 Q CB 0.079 28.757 28.738 -0.100 0.000 0.898 125 Q HN 0.304 nan 8.270 nan 0.000 0.424 126 L N -0.002 121.100 121.223 -0.200 0.000 2.478 126 L HA -0.082 4.309 4.340 0.084 0.000 0.223 126 L C 0.960 177.845 176.870 0.025 0.000 1.140 126 L CA -0.001 54.751 54.840 -0.146 0.000 0.842 126 L CB -0.164 41.685 42.059 -0.350 0.000 0.953 126 L HN 0.211 nan 8.230 nan 0.000 0.452 127 R N 0.315 120.774 120.500 -0.067 0.000 3.772 127 R HA -0.262 4.129 4.340 0.084 0.000 0.480 127 R C 0.847 177.151 176.300 0.006 0.000 0.241 127 R CA 1.804 57.847 56.100 -0.095 0.000 1.508 127 R CB -1.211 28.901 30.300 -0.314 0.000 0.956 127 R HN 0.174 nan 8.270 nan 0.000 0.583 128 E N 1.950 122.179 120.200 0.048 0.000 2.368 128 E HA 0.099 4.500 4.350 0.084 0.000 0.188 128 E C 0.472 177.159 176.600 0.144 0.000 1.061 128 E CA 0.059 56.506 56.400 0.078 0.000 0.933 128 E CB -0.202 29.535 29.700 0.062 0.000 1.091 128 E HN 0.278 nan 8.360 nan 0.000 0.458 129 N N 0.394 119.225 118.700 0.217 0.000 2.254 129 N HA 0.123 4.913 4.740 0.084 0.000 0.190 129 N C 0.022 175.752 175.510 0.367 0.000 1.107 129 N CA 0.176 53.430 53.050 0.340 0.000 0.869 129 N CB 0.988 39.767 38.487 0.487 0.000 0.983 129 N HN 0.081 nan 8.380 nan 0.000 0.487 130 A N -0.194 122.797 122.820 0.286 0.000 2.566 130 A HA 0.707 5.077 4.320 0.084 0.000 0.292 130 A C -1.123 176.681 177.584 0.366 0.000 1.112 130 A CA -0.608 51.645 52.037 0.361 0.000 0.707 130 A CB 1.881 21.008 19.000 0.211 0.000 1.302 130 A HN 0.018 nan 8.150 nan 0.000 0.409 131 E N 0.281 120.759 120.200 0.464 0.000 2.312 131 E HA 0.394 4.795 4.350 0.084 0.000 0.267 131 E C -1.218 175.540 176.600 0.263 0.000 0.894 131 E CA -0.695 55.913 56.400 0.347 0.000 0.773 131 E CB 2.248 32.174 29.700 0.377 0.000 1.241 131 E HN 0.680 nan 8.360 nan 0.000 0.432 132 E N 1.216 121.501 120.200 0.142 0.000 2.289 132 E HA -0.019 4.381 4.350 0.084 0.000 0.278 132 E C -0.100 176.489 176.600 -0.018 0.000 1.032 132 E CA -0.064 56.313 56.400 -0.038 0.000 0.854 132 E CB 0.945 30.611 29.700 -0.056 0.000 1.046 132 E HN 0.440 nan 8.360 nan 0.000 0.409 133 D N 2.149 122.513 120.400 -0.061 0.000 2.084 133 D HA -0.063 4.627 4.640 0.084 0.000 0.196 133 D C 1.280 177.569 176.300 -0.017 0.000 0.985 133 D CA 1.819 55.811 54.000 -0.014 0.000 0.826 133 D CB 0.125 40.923 40.800 -0.004 0.000 0.978 133 D HN 0.711 nan 8.370 nan 0.000 0.456 134 G N -1.676 107.096 108.800 -0.045 0.000 2.231 134 G HA2 -0.232 3.779 3.960 0.084 0.000 0.206 134 G HA3 -0.232 3.779 3.960 0.084 0.000 0.206 134 G C 1.044 175.962 174.900 0.030 0.000 0.996 134 G CA 0.867 45.934 45.100 -0.056 0.000 0.645 134 G HN 0.492 nan 8.290 nan 0.000 0.498 135 T N -1.995 112.600 114.554 0.070 0.000 3.092 135 T HA 0.509 4.910 4.350 0.084 0.000 0.258 135 T C 1.910 176.700 174.700 0.150 0.000 1.031 135 T CA 1.487 63.656 62.100 0.115 0.000 0.925 135 T CB 0.714 69.623 68.868 0.068 0.000 1.036 135 T HN 2.142 nan 8.240 nan 0.000 0.544 136 G N 0.245 109.163 108.800 0.198 0.000 2.179 136 G HA2 -0.185 3.826 3.960 0.084 0.000 0.220 136 G HA3 -0.185 3.826 3.960 0.084 0.000 0.220 136 G C 0.102 175.141 174.900 0.231 0.000 0.990 136 G CA -0.341 44.895 45.100 0.226 0.000 0.646 136 G HN 0.700 nan 8.290 nan 0.000 0.517 137 C N 0.243 119.590 119.300 0.079 0.000 2.365 137 C HA 0.804 5.314 4.460 0.084 0.000 0.349 137 C C 0.033 174.912 174.990 -0.185 0.000 1.191 137 C CA -0.651 58.400 59.018 0.055 0.000 2.114 137 C CB 0.438 28.234 27.740 0.093 0.000 2.367 137 C HN 0.299 nan 8.230 nan 0.000 0.530 138 F N 1.199 121.224 119.950 0.124 0.000 2.375 138 F HA 0.302 4.864 4.527 0.059 0.000 0.361 138 F C 0.614 176.418 175.800 0.006 0.000 1.117 138 F CA -0.257 57.776 58.000 0.055 0.000 1.037 138 F CB 0.679 39.679 39.000 0.001 0.000 1.192 138 F HN 0.575 nan 8.300 nan 0.000 0.452 139 E N 4.344 124.623 120.200 0.132 0.000 2.104 139 E HA 0.214 4.614 4.350 0.084 0.000 0.278 139 E C -0.426 176.103 176.600 -0.118 0.000 1.127 139 E CA -0.107 56.258 56.400 -0.058 0.000 0.897 139 E CB 0.608 30.223 29.700 -0.141 0.000 1.043 139 E HN 0.472 nan 8.360 nan 0.000 0.410 140 I N 3.861 124.315 120.570 -0.194 0.000 2.371 140 I HA 0.042 4.263 4.170 0.084 0.000 0.290 140 I C 0.200 176.129 176.117 -0.313 0.000 1.028 140 I CA -0.173 61.011 61.300 -0.192 0.000 1.345 140 I CB 0.473 38.281 38.000 -0.320 0.000 1.407 140 I HN 0.558 nan 8.210 nan 0.000 0.501 141 F N 5.237 125.176 119.950 -0.019 0.000 2.713 141 F HA 0.156 4.732 4.527 0.080 0.000 0.294 141 F C 0.626 176.494 175.800 0.115 0.000 1.152 141 F CA -0.401 57.628 58.000 0.048 0.000 1.385 141 F CB -0.612 38.443 39.000 0.092 0.000 0.981 141 F HN 0.577 nan 8.300 nan 0.000 0.514 142 H N -2.898 116.233 119.070 0.102 0.000 2.990 142 H HA 0.503 5.109 4.556 0.082 0.000 0.343 142 H C -0.972 174.345 175.328 -0.017 0.000 1.270 142 H CA -1.595 54.492 56.048 0.066 0.000 1.118 142 H CB 0.777 30.594 29.762 0.092 0.000 1.861 142 H HN -0.183 nan 8.280 nan 0.000 0.544 143 K N 0.881 121.356 120.400 0.125 0.000 2.312 143 K HA 0.343 4.714 4.320 0.084 0.000 0.287 143 K C -1.098 175.524 176.600 0.037 0.000 1.062 143 K CA -0.430 55.877 56.287 0.034 0.000 0.934 143 K CB 0.843 33.388 32.500 0.074 0.000 1.027 143 K HN 0.538 nan 8.250 nan 0.000 0.478 144 c N 5.520 124.056 118.600 -0.107 0.000 2.437 144 c HA 0.159 4.780 4.570 0.084 0.000 0.307 144 c C -0.214 173.830 174.090 -0.076 0.000 1.093 144 c CA -0.981 55.276 56.329 -0.121 0.000 1.463 144 c CB -1.056 41.285 42.510 -0.282 0.000 1.926 144 c HN 0.906 nan 8.230 nan 0.000 0.420 145 D N 2.798 123.189 120.400 -0.015 0.000 2.393 145 D HA 0.071 4.761 4.640 0.084 0.000 0.246 145 D C 0.879 177.141 176.300 -0.065 0.000 1.275 145 D CA -0.101 53.888 54.000 -0.018 0.000 0.979 145 D CB 0.586 41.397 40.800 0.019 0.000 1.101 145 D HN 0.388 nan 8.370 nan 0.000 0.505 146 D N -0.856 119.511 120.400 -0.055 0.000 2.190 146 D HA -0.168 4.523 4.640 0.084 0.000 0.200 146 D C 1.976 178.227 176.300 -0.081 0.000 0.992 146 D CA 1.282 55.228 54.000 -0.089 0.000 0.854 146 D CB -0.014 40.777 40.800 -0.015 0.000 0.936 146 D HN 0.404 nan 8.370 nan 0.000 0.462 147 Q N -0.216 119.567 119.800 -0.028 0.000 2.123 147 Q HA -0.066 4.325 4.340 0.084 0.000 0.199 147 Q C 2.524 178.531 176.000 0.012 0.000 0.966 147 Q CA 0.592 56.393 55.803 -0.004 0.000 0.845 147 Q CB -1.130 27.620 28.738 0.020 0.000 0.907 147 Q HN 0.411 nan 8.270 nan 0.000 0.439 148 c N 0.728 119.345 118.600 0.028 0.000 2.440 148 c HA -0.017 4.603 4.570 0.084 0.000 0.278 148 c C 2.580 176.670 174.090 0.000 0.000 1.295 148 c CA 0.346 56.727 56.329 0.086 0.000 1.738 148 c CB -0.651 41.912 42.510 0.089 0.000 1.987 148 c HN 0.383 nan 8.230 nan 0.000 0.492 149 M N 0.535 120.048 119.600 -0.144 0.000 2.175 149 M HA -0.082 4.448 4.480 0.084 0.000 0.264 149 M C 2.177 178.336 176.300 -0.236 0.000 1.063 149 M CA 1.482 56.614 55.300 -0.280 0.000 1.119 149 M CB -1.573 30.660 32.600 -0.612 0.000 1.377 149 M HN 0.578 nan 8.290 nan 0.000 0.415 150 E N 0.352 120.456 120.200 -0.160 0.000 2.150 150 E HA -0.147 4.254 4.350 0.084 0.000 0.193 150 E C 1.988 178.534 176.600 -0.091 0.000 0.985 150 E CA 1.578 57.906 56.400 -0.121 0.000 0.814 150 E CB 0.219 29.881 29.700 -0.062 0.000 0.752 150 E HN 0.539 nan 8.360 nan 0.000 0.466 151 S N 0.516 116.204 115.700 -0.020 0.000 2.382 151 S HA -0.151 4.370 4.470 0.084 0.000 0.228 151 S C 2.057 176.680 174.600 0.039 0.000 1.027 151 S CA 0.931 59.162 58.200 0.053 0.000 0.991 151 S CB -0.565 62.729 63.200 0.156 0.000 0.823 151 S HN 0.276 nan 8.310 nan 0.000 0.469 152 I N 1.546 122.086 120.570 -0.049 0.000 2.226 152 I HA -0.160 4.060 4.170 0.084 0.000 0.245 152 I C 3.144 179.079 176.117 -0.304 0.000 1.100 152 I CA 1.336 62.512 61.300 -0.206 0.000 1.374 152 I CB -0.351 37.436 38.000 -0.355 0.000 1.057 152 I HN 0.264 nan 8.210 nan 0.000 0.413 153 R N 1.309 121.544 120.500 -0.443 0.000 2.062 153 R HA -0.139 4.252 4.340 0.084 0.000 0.231 153 R C 1.477 177.644 176.300 -0.222 0.000 1.136 153 R CA 1.717 57.427 56.100 -0.649 0.000 0.948 153 R CB -0.501 29.430 30.300 -0.614 0.000 0.845 153 R HN 0.479 nan 8.270 nan 0.000 0.430 154 N N 0.342 118.977 118.700 -0.107 0.000 2.295 154 N HA -0.064 4.727 4.740 0.084 0.000 0.221 154 N C -0.562 174.954 175.510 0.010 0.000 1.129 154 N CA 0.070 53.110 53.050 -0.017 0.000 0.836 154 N CB -0.190 38.293 38.487 -0.006 0.000 1.040 154 N HN 0.045 nan 8.380 nan 0.000 0.494 155 N N -0.558 118.147 118.700 0.009 0.000 2.738 155 N HA -0.189 4.602 4.740 0.084 0.000 0.249 155 N C -0.122 175.424 175.510 0.061 0.000 1.047 155 N CA 1.316 54.391 53.050 0.042 0.000 0.707 155 N CB -1.414 37.101 38.487 0.047 0.000 0.937 155 N HN 0.624 nan 8.380 nan 0.000 0.545 156 T N -4.748 109.853 114.554 0.079 0.000 3.016 156 T HA 0.084 4.484 4.350 0.084 0.000 0.271 156 T C 0.487 175.254 174.700 0.112 0.000 0.968 156 T CA -0.254 61.890 62.100 0.074 0.000 0.891 156 T CB -0.346 68.547 68.868 0.042 0.000 1.149 156 T HN 0.318 nan 8.240 nan 0.000 0.524 157 Y N 3.534 123.852 120.300 0.030 0.000 2.865 157 Y HA 0.243 4.845 4.550 0.086 0.000 0.338 157 Y C -0.112 175.845 175.900 0.095 0.000 1.269 157 Y CA -0.266 57.883 58.100 0.081 0.000 1.585 157 Y CB 0.135 38.634 38.460 0.066 0.000 1.224 157 Y HN 0.133 nan 8.280 nan 0.000 0.554 158 D N 5.041 125.239 120.400 -0.337 0.000 2.412 158 D HA 0.073 4.764 4.640 0.084 0.000 0.224 158 D C 0.801 176.790 176.300 -0.519 0.000 1.093 158 D CA -0.375 53.437 54.000 -0.314 0.000 0.850 158 D CB 0.195 40.828 40.800 -0.278 0.000 1.046 158 D HN 0.799 nan 8.370 nan 0.000 0.507 159 H N 0.993 119.889 119.070 -0.290 0.000 2.456 159 H HA -0.100 4.512 4.556 0.092 0.000 0.296 159 H C 1.173 176.432 175.328 -0.115 0.000 1.079 159 H CA 1.770 57.755 56.048 -0.105 0.000 1.322 159 H CB -0.149 29.699 29.762 0.143 0.000 1.388 159 H HN 0.240 nan 8.280 nan 0.000 0.538 160 T N 0.335 114.403 114.554 -0.808 0.000 2.720 160 T HA -0.264 4.137 4.350 0.084 0.000 0.268 160 T C 1.889 176.349 174.700 -0.400 0.000 1.037 160 T CA 1.543 63.296 62.100 -0.579 0.000 1.144 160 T CB -0.298 68.269 68.868 -0.502 0.000 0.864 160 T HN 0.540 nan 8.240 nan 0.000 0.444 161 Q N -0.342 119.147 119.800 -0.518 0.000 2.181 161 Q HA -0.148 4.243 4.340 0.084 0.000 0.205 161 Q C 0.994 176.578 176.000 -0.694 0.000 0.980 161 Q CA 1.509 56.914 55.803 -0.664 0.000 0.862 161 Q CB -0.052 28.116 28.738 -0.950 0.000 0.905 161 Q HN 0.692 nan 8.270 nan 0.000 0.429 162 Y N -1.824 118.278 120.300 -0.330 0.000 2.481 162 Y HA 0.254 4.855 4.550 0.083 0.000 0.247 162 Y C 1.780 177.582 175.900 -0.163 0.000 1.151 162 Y CA -0.322 57.563 58.100 -0.359 0.000 1.238 162 Y CB 0.196 38.134 38.460 -0.870 0.000 1.179 162 Y HN -0.010 nan 8.280 nan 0.000 0.524 163 R N 0.377 120.881 120.500 0.006 0.000 2.080 163 R HA -0.148 4.242 4.340 0.084 0.000 0.236 163 R C 1.679 178.015 176.300 0.059 0.000 1.137 163 R CA 2.277 58.419 56.100 0.070 0.000 0.943 163 R CB -0.346 29.983 30.300 0.050 0.000 0.846 163 R HN 0.195 nan 8.270 nan 0.000 0.431 164 T N 0.626 115.190 114.554 0.016 0.000 2.665 164 T HA -0.228 4.172 4.350 0.084 0.000 0.268 164 T C 1.599 176.331 174.700 0.054 0.000 1.035 164 T CA 1.815 63.927 62.100 0.021 0.000 1.151 164 T CB -0.277 68.588 68.868 -0.005 0.000 0.862 164 T HN 0.454 nan 8.240 nan 0.000 0.438 165 E N 0.451 120.696 120.200 0.075 0.000 2.051 165 E HA -0.131 4.270 4.350 0.084 0.000 0.192 165 E C 2.422 179.126 176.600 0.172 0.000 0.991 165 E CA 1.240 57.715 56.400 0.124 0.000 0.799 165 E CB -0.051 29.745 29.700 0.159 0.000 0.748 165 E HN 0.357 nan 8.360 nan 0.000 0.449 166 S N 0.737 116.561 115.700 0.206 0.000 2.348 166 S HA -0.128 4.392 4.470 0.084 0.000 0.221 166 S C 2.006 176.684 174.600 0.132 0.000 1.033 166 S CA 0.972 59.327 58.200 0.258 0.000 1.010 166 S CB -0.282 63.104 63.200 0.311 0.000 0.891 166 S HN 0.264 nan 8.310 nan 0.000 0.442 167 L N 1.826 123.095 121.223 0.077 0.000 2.042 167 L HA -0.226 4.164 4.340 0.084 0.000 0.210 167 L C 2.887 179.759 176.870 0.003 0.000 1.076 167 L CA 1.588 56.436 54.840 0.012 0.000 0.749 167 L CB -0.748 41.323 42.059 0.019 0.000 0.893 167 L HN 0.529 nan 8.230 nan 0.000 0.432 168 Q N -1.049 118.773 119.800 0.038 0.000 2.297 168 Q HA -0.153 4.238 4.340 0.084 0.000 0.204 168 Q C 1.458 177.492 176.000 0.056 0.000 0.962 168 Q CA 1.221 57.047 55.803 0.038 0.000 0.879 168 Q CB -0.320 28.444 28.738 0.044 0.000 0.947 168 Q HN 0.403 nan 8.270 nan 0.000 0.462 169 N N 0.826 119.585 118.700 0.098 0.000 2.457 169 N HA 0.012 4.802 4.740 0.084 0.000 0.180 169 N C 1.131 176.712 175.510 0.117 0.000 1.050 169 N CA 0.519 53.670 53.050 0.169 0.000 0.906 169 N CB 0.098 38.764 38.487 0.298 0.000 0.968 169 N HN 0.297 nan 8.380 nan 0.000 0.445 170 R N -0.265 120.175 120.500 -0.101 0.000 2.297 170 R HA 0.157 4.548 4.340 0.084 0.000 0.197 170 R C 0.250 176.453 176.300 -0.162 0.000 0.943 170 R CA 0.137 56.019 56.100 -0.363 0.000 1.038 170 R CB 0.526 30.510 30.300 -0.526 0.000 0.957 170 R HN 0.094 nan 8.270 nan 0.000 0.484 171 I N 0.000 120.535 120.570 -0.059 0.000 2.984 171 I HA 0.000 4.221 4.170 0.084 0.000 0.288 171 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 171 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494