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 3knr_1_B DATA FIRST_RESID 15 DATA SEQUENCE TISISQLNKN VWVHTELXXX XXXXXPSNGL VLNTSKGLVL VDSSWDDKLT DATA SEQUENCE KELIEMVEKK FQKRVTDVII THAHADRIGG IKTLKERGIK AHSTALTAEL DATA SEQUENCE AKKNGYEEPL GDLQTVTNLK FGNMKVETFY PGKGHTEDNI VVWLPQYNIL DATA SEQUENCE VGGDLVKSTS AKDLGNVADA YVNEWSTSIE NVLKRYRNIN AVVPGHGEVG DATA SEQUENCE DKGLLLHTLD LLK 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.754 174.700 0.090 0.000 1.109 15 T CA 0.000 62.137 62.100 0.062 0.000 1.349 15 T CB 0.000 68.902 68.868 0.057 0.000 0.612 16 I N 3.136 123.750 120.570 0.074 0.000 2.465 16 I HA 0.728 4.898 4.170 -0.000 0.000 0.291 16 I C -0.311 175.849 176.117 0.072 0.000 1.014 16 I CA -0.847 60.505 61.300 0.086 0.000 1.093 16 I CB 2.170 40.207 38.000 0.061 0.000 1.267 16 I HN 0.440 nan 8.210 nan 0.000 0.431 17 S N 6.842 122.599 115.700 0.095 0.000 2.599 17 S HA 0.760 5.230 4.470 -0.000 0.000 0.287 17 S C -1.063 173.611 174.600 0.125 0.000 1.105 17 S CA -0.754 57.499 58.200 0.089 0.000 0.899 17 S CB 2.297 65.547 63.200 0.084 0.000 1.100 17 S HN 0.368 nan 8.310 nan 0.000 0.482 18 I N 2.935 123.585 120.570 0.134 0.000 2.478 18 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 18 I C -0.191 176.132 176.117 0.342 0.000 1.042 18 I CA -0.362 61.067 61.300 0.215 0.000 1.067 18 I CB 1.347 39.410 38.000 0.105 0.000 1.233 18 I HN 0.952 nan 8.210 nan 0.000 0.431 19 S N 5.137 121.066 115.700 0.382 0.000 2.513 19 S HA 0.588 5.058 4.470 -0.000 0.000 0.299 19 S C -0.662 174.061 174.600 0.205 0.000 1.087 19 S CA -0.792 57.586 58.200 0.296 0.000 1.012 19 S CB 2.630 65.903 63.200 0.122 0.000 1.044 19 S HN 0.615 nan 8.310 nan 0.000 0.485 20 Q N 1.169 120.842 119.800 -0.213 0.000 2.286 20 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 20 Q C -0.245 175.474 176.000 -0.469 0.000 0.941 20 Q CA -0.643 54.639 55.803 -0.868 0.000 0.912 20 Q CB 0.893 28.850 28.738 -1.301 0.000 1.192 20 Q HN 0.778 nan 8.270 nan 0.000 0.410 21 L N 3.342 124.288 121.223 -0.462 0.000 2.286 21 L HA 0.323 4.663 4.340 -0.000 0.000 0.203 21 L C -0.185 176.499 176.870 -0.311 0.000 1.068 21 L CA 1.109 55.766 54.840 -0.305 0.000 0.811 21 L CB 0.014 41.919 42.059 -0.256 0.000 0.989 21 L HN 0.630 nan 8.230 nan 0.000 0.467 22 N N -2.616 115.840 118.700 -0.408 0.000 3.039 22 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 22 N C -0.820 174.509 175.510 -0.303 0.000 1.497 22 N CA -0.351 52.525 53.050 -0.291 0.000 0.861 22 N CB 0.719 39.047 38.487 -0.265 0.000 1.479 22 N HN -0.164 nan 8.380 nan 0.000 0.547 23 K N 0.915 121.250 120.400 -0.107 0.000 2.405 23 K HA 0.042 4.362 4.320 -0.000 0.000 0.273 23 K C 0.191 176.780 176.600 -0.019 0.000 1.116 23 K CA 0.537 56.818 56.287 -0.010 0.000 1.155 23 K CB -1.414 31.137 32.500 0.086 0.000 0.858 23 K HN 0.730 nan 8.250 nan 0.000 0.477 24 N N -1.228 117.486 118.700 0.023 0.000 2.984 24 N HA -0.135 4.605 4.740 -0.000 0.000 0.227 24 N C -0.725 174.777 175.510 -0.014 0.000 0.903 24 N CA 1.192 54.286 53.050 0.073 0.000 0.995 24 N CB -1.721 36.805 38.487 0.065 0.000 1.065 24 N HN 0.547 nan 8.380 nan 0.000 0.585 25 V N 0.694 120.479 119.914 -0.214 0.000 2.407 25 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 25 V C -0.469 175.465 176.094 -0.265 0.000 1.018 25 V CA -0.628 61.525 62.300 -0.246 0.000 0.842 25 V CB 1.249 32.751 31.823 -0.535 0.000 0.996 25 V HN 0.164 nan 8.190 nan 0.000 0.426 26 W N 2.647 123.874 121.300 -0.122 0.000 2.864 26 W HA 0.750 5.410 4.660 -0.000 0.000 0.343 26 W C -0.606 175.894 176.519 -0.031 0.000 1.109 26 W CA -0.904 56.424 57.345 -0.028 0.000 1.192 26 W CB 1.736 31.250 29.460 0.090 0.000 1.426 26 W HN 0.275 nan 8.180 nan 0.000 0.529 27 V N 2.250 122.292 119.914 0.213 0.000 2.439 27 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 27 V C -0.153 176.051 176.094 0.184 0.000 1.039 27 V CA -0.824 61.536 62.300 0.100 0.000 0.913 27 V CB 0.411 32.247 31.823 0.021 0.000 0.983 27 V HN 0.585 nan 8.190 nan 0.000 0.460 28 H N 1.349 120.465 119.070 0.078 0.000 2.473 28 H HA 0.779 5.335 4.556 0.000 0.000 0.327 28 H C -0.526 174.823 175.328 0.035 0.000 1.105 28 H CA -0.535 55.549 56.048 0.060 0.000 1.280 28 H CB 1.308 31.089 29.762 0.033 0.000 1.450 28 H HN 0.518 nan 8.280 nan 0.000 0.492 29 T N 3.610 118.266 114.554 0.170 0.000 2.886 29 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 29 T C -0.812 173.994 174.700 0.178 0.000 1.012 29 T CA -0.902 61.267 62.100 0.115 0.000 0.982 29 T CB 1.475 70.393 68.868 0.084 0.000 1.018 29 T HN 0.699 nan 8.240 nan 0.000 0.451 30 E N 1.949 122.279 120.200 0.217 0.000 2.248 30 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 30 E C -0.666 176.138 176.600 0.339 0.000 0.877 30 E CA -0.800 55.767 56.400 0.279 0.000 0.759 30 E CB 1.407 31.318 29.700 0.353 0.000 1.182 30 E HN 0.215 nan 8.360 nan 0.000 0.418 41 S N 2.051 117.953 115.700 0.336 0.000 2.578 41 S HA 0.652 5.121 4.470 -0.000 0.000 0.283 41 S C -0.401 174.094 174.600 -0.175 0.000 1.195 41 S CA -0.600 57.519 58.200 -0.135 0.000 1.050 41 S CB 0.298 63.321 63.200 -0.296 0.000 1.012 41 S HN 0.362 nan 8.310 nan 0.000 0.511 42 N N 1.751 120.257 118.700 -0.323 0.000 2.314 42 N HA 0.644 5.384 4.740 -0.000 0.000 0.304 42 N C -0.033 175.195 175.510 -0.469 0.000 1.073 42 N CA -0.491 52.373 53.050 -0.311 0.000 0.822 42 N CB 1.801 40.164 38.487 -0.208 0.000 1.280 42 N HN 0.752 nan 8.380 nan 0.000 0.489 43 G N 0.056 108.367 108.800 -0.814 0.000 3.086 43 G HA2 0.724 4.684 3.960 -0.000 0.000 0.282 43 G HA3 0.724 4.684 3.960 -0.000 0.000 0.282 43 G C -1.283 173.278 174.900 -0.565 0.000 1.343 43 G CA -0.444 44.168 45.100 -0.813 0.000 0.895 43 G HN 0.329 nan 8.290 nan 0.000 0.557 44 L N -0.572 120.537 121.223 -0.190 0.000 2.323 44 L HA 0.714 5.054 4.340 -0.000 0.000 0.265 44 L C -0.864 176.108 176.870 0.170 0.000 1.012 44 L CA -1.129 53.712 54.840 0.002 0.000 0.820 44 L CB 2.472 44.509 42.059 -0.036 0.000 1.334 44 L HN 0.245 nan 8.230 nan 0.000 0.427 45 V N 2.973 122.967 119.914 0.133 0.000 2.483 45 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 45 V C -0.388 175.680 176.094 -0.042 0.000 1.027 45 V CA -0.469 61.854 62.300 0.038 0.000 0.855 45 V CB 1.924 33.770 31.823 0.038 0.000 0.995 45 V HN 0.464 nan 8.190 nan 0.000 0.424 46 L N 3.925 125.065 121.223 -0.138 0.000 2.296 46 L HA 0.563 4.903 4.340 -0.000 0.000 0.286 46 L C -0.139 176.584 176.870 -0.246 0.000 1.023 46 L CA -0.464 54.286 54.840 -0.150 0.000 0.812 46 L CB 1.672 43.654 42.059 -0.129 0.000 1.223 46 L HN 0.557 nan 8.230 nan 0.000 0.421 47 N N 2.310 120.855 118.700 -0.258 0.000 2.439 47 N HA 0.303 5.043 4.740 -0.000 0.000 0.249 47 N C -0.541 174.902 175.510 -0.113 0.000 1.003 47 N CA -0.149 52.709 53.050 -0.319 0.000 0.942 47 N CB 1.054 39.287 38.487 -0.424 0.000 1.115 47 N HN 0.724 nan 8.380 nan 0.000 0.505 48 T N -0.658 113.847 114.554 -0.081 0.000 2.926 48 T HA 0.346 4.696 4.350 -0.000 0.000 0.289 48 T C 1.145 175.852 174.700 0.011 0.000 1.054 48 T CA -0.396 61.704 62.100 0.000 0.000 1.015 48 T CB 0.717 69.614 68.868 0.049 0.000 1.167 48 T HN 0.277 nan 8.240 nan 0.000 0.526 49 S N -0.100 115.622 115.700 0.037 0.000 2.515 49 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 49 S C 1.222 175.845 174.600 0.038 0.000 0.987 49 S CA 0.038 58.259 58.200 0.035 0.000 0.936 49 S CB -0.344 62.878 63.200 0.037 0.000 0.766 49 S HN 0.631 nan 8.310 nan 0.000 0.528 50 K N 1.141 121.572 120.400 0.052 0.000 2.358 50 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 50 K C 0.981 177.606 176.600 0.041 0.000 1.030 50 K CA 0.580 56.904 56.287 0.061 0.000 1.097 50 K CB 0.715 33.278 32.500 0.106 0.000 0.862 50 K HN 0.532 nan 8.250 nan 0.000 0.534 51 G N 0.648 109.453 108.800 0.009 0.000 2.334 51 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.315 51 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.315 51 G C -1.597 173.253 174.900 -0.082 0.000 1.284 51 G CA -1.073 44.012 45.100 -0.024 0.000 0.985 51 G HN 0.002 nan 8.290 nan 0.000 0.504 52 L N -0.077 121.079 121.223 -0.111 0.000 2.334 52 L HA 0.686 5.026 4.340 -0.000 0.000 0.277 52 L C 0.137 176.882 176.870 -0.208 0.000 1.075 52 L CA -1.078 53.654 54.840 -0.180 0.000 0.804 52 L CB 1.603 43.565 42.059 -0.161 0.000 1.174 52 L HN 0.404 nan 8.230 nan 0.000 0.438 53 V N 4.333 124.086 119.914 -0.270 0.000 2.540 53 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 53 V C -0.022 175.946 176.094 -0.210 0.000 1.035 53 V CA -0.504 61.587 62.300 -0.349 0.000 0.873 53 V CB 1.980 33.403 31.823 -0.667 0.000 0.992 53 V HN 0.507 nan 8.190 nan 0.000 0.428 54 L N 4.490 125.627 121.223 -0.143 0.000 2.325 54 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 54 L C -0.507 176.354 176.870 -0.016 0.000 1.023 54 L CA -0.952 53.861 54.840 -0.045 0.000 0.811 54 L CB 2.045 44.078 42.059 -0.043 0.000 1.249 54 L HN 0.336 nan 8.230 nan 0.000 0.431 55 V N 2.234 122.166 119.914 0.031 0.000 2.364 55 V HA 0.287 4.407 4.120 -0.000 0.000 0.272 55 V C -0.573 175.557 176.094 0.060 0.000 1.036 55 V CA -0.374 61.939 62.300 0.022 0.000 0.880 55 V CB 0.638 32.458 31.823 -0.006 0.000 0.991 55 V HN 0.810 nan 8.190 nan 0.000 0.460 56 D N 2.412 122.832 120.400 0.033 0.000 10.770 56 D HA -0.141 4.499 4.640 -0.000 0.000 0.340 56 D C 0.410 176.758 176.300 0.080 0.000 3.132 56 D CA 1.013 55.018 54.000 0.007 0.000 2.696 56 D CB 0.009 40.762 40.800 -0.079 0.000 1.209 56 D HN 0.793 nan 8.370 nan 0.000 0.941 57 S N 0.270 115.950 115.700 -0.034 0.000 2.389 57 S HA 0.728 5.198 4.470 -0.000 0.000 0.230 57 S C 0.554 175.118 174.600 -0.059 0.000 1.197 57 S CA 0.631 58.788 58.200 -0.071 0.000 1.092 57 S CB 1.740 64.885 63.200 -0.093 0.000 1.050 57 S HN 0.658 nan 8.310 nan 0.000 0.466 58 S N -1.988 113.659 115.700 -0.088 0.000 2.911 58 S HA 0.453 4.923 4.470 -0.000 0.000 0.319 58 S C -0.230 174.325 174.600 -0.076 0.000 1.154 58 S CA -0.642 57.490 58.200 -0.112 0.000 0.857 58 S CB -0.167 63.048 63.200 0.025 0.000 1.279 58 S HN 0.692 nan 8.310 nan 0.000 0.593 59 W N 1.901 123.224 121.300 0.038 0.000 2.425 59 W HA 0.098 4.758 4.660 -0.000 0.000 0.277 59 W C 0.629 177.181 176.519 0.054 0.000 1.231 59 W CA 0.958 58.332 57.345 0.048 0.000 1.248 59 W CB -0.157 29.341 29.460 0.064 0.000 1.117 59 W HN 0.743 nan 8.180 nan 0.000 0.568 60 D N -3.785 116.766 120.400 0.252 0.000 2.768 60 D HA 0.036 4.676 4.640 -0.000 0.000 0.327 60 D C 0.361 176.728 176.300 0.111 0.000 1.302 60 D CA -0.580 53.526 54.000 0.177 0.000 0.897 60 D CB 0.260 41.163 40.800 0.171 0.000 1.420 60 D HN -0.320 nan 8.370 nan 0.000 0.494 61 D N -0.505 119.949 120.400 0.090 0.000 2.123 61 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 61 D C 1.764 178.091 176.300 0.044 0.000 0.976 61 D CA 1.544 55.578 54.000 0.057 0.000 0.831 61 D CB 0.112 40.943 40.800 0.052 0.000 0.974 61 D HN 0.619 nan 8.370 nan 0.000 0.469 62 K N 0.941 121.371 120.400 0.050 0.000 2.063 62 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 62 K C 2.342 178.967 176.600 0.042 0.000 1.048 62 K CA 0.874 57.184 56.287 0.039 0.000 0.928 62 K CB -0.546 31.977 32.500 0.037 0.000 0.713 62 K HN 0.127 nan 8.250 nan 0.000 0.442 63 L N 1.422 122.686 121.223 0.069 0.000 2.109 63 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 63 L C 2.114 179.009 176.870 0.042 0.000 1.086 63 L CA 1.458 56.346 54.840 0.080 0.000 0.760 63 L CB -0.395 41.759 42.059 0.158 0.000 0.910 63 L HN 0.368 nan 8.230 nan 0.000 0.437 64 T N -0.656 113.916 114.554 0.030 0.000 2.777 64 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 64 T C 1.819 176.500 174.700 -0.031 0.000 1.040 64 T CA 1.512 63.600 62.100 -0.019 0.000 1.141 64 T CB -0.049 68.808 68.868 -0.019 0.000 0.868 64 T HN 0.254 nan 8.240 nan 0.000 0.444 65 K N 1.079 121.472 120.400 -0.011 0.000 2.032 65 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 65 K C 2.336 178.923 176.600 -0.023 0.000 1.048 65 K CA 1.675 57.952 56.287 -0.017 0.000 0.927 65 K CB -0.100 32.397 32.500 -0.005 0.000 0.712 65 K HN 0.401 nan 8.250 nan 0.000 0.441 66 E N 0.360 120.553 120.200 -0.012 0.000 2.077 66 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 66 E C 2.074 178.653 176.600 -0.034 0.000 0.989 66 E CA 1.115 57.506 56.400 -0.015 0.000 0.800 66 E CB -0.101 29.600 29.700 0.002 0.000 0.746 66 E HN 0.290 nan 8.360 nan 0.000 0.452 67 L N 1.020 122.214 121.223 -0.049 0.000 2.012 67 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 67 L C 2.093 178.900 176.870 -0.106 0.000 1.073 67 L CA 1.654 56.438 54.840 -0.094 0.000 0.748 67 L CB -0.411 41.548 42.059 -0.167 0.000 0.891 67 L HN 0.241 nan 8.230 nan 0.000 0.431 68 I N -0.456 120.058 120.570 -0.093 0.000 2.179 68 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 68 I C 2.432 178.514 176.117 -0.058 0.000 1.088 68 I CA 1.518 62.770 61.300 -0.079 0.000 1.357 68 I CB -0.377 37.584 38.000 -0.065 0.000 1.051 68 I HN 0.357 nan 8.210 nan 0.000 0.409 69 E N 0.421 120.591 120.200 -0.050 0.000 2.085 69 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 69 E C 2.190 178.755 176.600 -0.058 0.000 0.994 69 E CA 1.652 58.025 56.400 -0.045 0.000 0.801 69 E CB -0.210 29.468 29.700 -0.037 0.000 0.743 69 E HN 0.481 nan 8.360 nan 0.000 0.453 70 M N 1.134 120.695 119.600 -0.065 0.000 2.086 70 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 70 M C 2.401 178.632 176.300 -0.116 0.000 1.067 70 M CA 1.732 56.980 55.300 -0.086 0.000 1.116 70 M CB -0.029 32.526 32.600 -0.075 0.000 1.348 70 M HN 0.145 nan 8.290 nan 0.000 0.407 71 V N -2.029 117.840 119.914 -0.076 0.000 2.548 71 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 71 V C 1.722 177.836 176.094 0.034 0.000 1.055 71 V CA 1.803 64.095 62.300 -0.015 0.000 1.065 71 V CB -1.210 30.658 31.823 0.075 0.000 0.681 71 V HN 0.540 nan 8.190 nan 0.000 0.462 72 E N 0.879 121.076 120.200 -0.006 0.000 2.110 72 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 72 E C 2.211 178.790 176.600 -0.035 0.000 0.988 72 E CA 1.607 58.006 56.400 -0.001 0.000 0.804 72 E CB -0.161 29.528 29.700 -0.018 0.000 0.745 72 E HN 0.715 nan 8.360 nan 0.000 0.458 73 K N 1.606 121.960 120.400 -0.077 0.000 2.062 73 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 73 K C 2.175 178.670 176.600 -0.175 0.000 1.051 73 K CA 1.135 57.361 56.287 -0.101 0.000 0.941 73 K CB 0.058 32.502 32.500 -0.094 0.000 0.719 73 K HN -0.124 nan 8.250 nan 0.000 0.440 74 K N -0.345 119.876 120.400 -0.298 0.000 2.026 74 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 74 K C 1.318 177.523 176.600 -0.658 0.000 1.048 74 K CA 1.612 57.557 56.287 -0.570 0.000 0.929 74 K CB -0.055 31.893 32.500 -0.920 0.000 0.713 74 K HN 0.103 nan 8.250 nan 0.000 0.439 75 F N 1.002 120.842 119.950 -0.182 0.000 2.727 75 F HA 0.216 4.743 4.527 -0.000 0.000 0.302 75 F C 0.124 175.870 175.800 -0.089 0.000 1.097 75 F CA 0.007 57.916 58.000 -0.151 0.000 1.330 75 F CB 0.246 39.138 39.000 -0.180 0.000 1.084 75 F HN 0.066 nan 8.300 nan 0.000 0.578 76 Q N 0.476 120.297 119.800 0.034 0.000 2.468 76 Q HA -0.240 4.100 4.340 -0.000 0.000 0.289 76 Q C -0.503 175.520 176.000 0.037 0.000 1.299 76 Q CA 0.859 56.672 55.803 0.017 0.000 0.838 76 Q CB -1.719 27.023 28.738 0.006 0.000 1.195 76 Q HN 0.480 nan 8.270 nan 0.000 0.456 77 K N -0.383 120.047 120.400 0.050 0.000 2.499 77 K HA 0.597 4.917 4.320 -0.000 0.000 0.277 77 K C -0.577 176.032 176.600 0.014 0.000 1.025 77 K CA -1.184 55.120 56.287 0.029 0.000 0.900 77 K CB 1.407 33.924 32.500 0.028 0.000 1.494 77 K HN -0.126 nan 8.250 nan 0.000 0.442 78 R N 0.777 121.277 120.500 -0.000 0.000 2.486 78 R HA 0.366 4.706 4.340 -0.000 0.000 0.286 78 R C -0.500 175.783 176.300 -0.027 0.000 0.999 78 R CA -0.837 55.256 56.100 -0.011 0.000 0.993 78 R CB 1.213 31.507 30.300 -0.009 0.000 1.084 78 R HN 0.326 nan 8.270 nan 0.000 0.487 79 V N 2.514 122.405 119.914 -0.038 0.000 2.521 79 V HA 0.022 4.142 4.120 -0.000 0.000 0.286 79 V C 1.561 177.625 176.094 -0.049 0.000 1.034 79 V CA 0.534 62.797 62.300 -0.061 0.000 1.045 79 V CB 1.018 32.800 31.823 -0.068 0.000 0.974 79 V HN 0.983 nan 8.190 nan 0.000 0.480 80 T N 0.161 114.681 114.554 -0.057 0.000 3.000 80 T HA 0.254 4.604 4.350 -0.000 0.000 0.248 80 T C 0.120 174.812 174.700 -0.012 0.000 1.034 80 T CA -0.013 62.075 62.100 -0.020 0.000 1.060 80 T CB 0.285 69.160 68.868 0.013 0.000 0.983 80 T HN 0.620 nan 8.240 nan 0.000 0.482 81 D N -0.179 120.184 120.400 -0.062 0.000 2.859 81 D HA 0.644 5.284 4.640 -0.000 0.000 0.223 81 D C -1.672 174.597 176.300 -0.053 0.000 1.218 81 D CA -0.523 53.474 54.000 -0.005 0.000 0.850 81 D CB 2.893 43.694 40.800 0.000 0.000 1.656 81 D HN 0.071 nan 8.370 nan 0.000 0.484 82 V N 1.945 121.876 119.914 0.028 0.000 2.789 82 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 82 V C -0.529 175.639 176.094 0.123 0.000 1.073 82 V CA -0.711 61.599 62.300 0.017 0.000 0.921 82 V CB 1.917 33.723 31.823 -0.027 0.000 1.009 82 V HN 0.493 nan 8.190 nan 0.000 0.426 83 I N 5.034 125.658 120.570 0.089 0.000 2.339 83 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 83 I C -0.687 175.460 176.117 0.049 0.000 0.994 83 I CA -0.434 60.937 61.300 0.117 0.000 1.191 83 I CB 1.439 39.497 38.000 0.098 0.000 1.343 83 I HN 0.326 nan 8.210 nan 0.000 0.458 84 I N 5.776 126.368 120.570 0.036 0.000 2.321 84 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 84 I C 1.399 177.512 176.117 -0.006 0.000 0.998 84 I CA -0.129 61.156 61.300 -0.025 0.000 1.227 84 I CB 1.429 39.394 38.000 -0.059 0.000 1.368 84 I HN 0.649 nan 8.210 nan 0.000 0.466 85 T N 2.222 116.766 114.554 -0.017 0.000 3.081 85 T HA 0.088 4.438 4.350 -0.000 0.000 0.255 85 T C 0.517 175.309 174.700 0.153 0.000 1.113 85 T CA 0.603 62.742 62.100 0.064 0.000 1.082 85 T CB -0.040 68.879 68.868 0.084 0.000 0.939 85 T HN 0.762 nan 8.240 nan 0.000 0.506 86 H N -1.996 117.042 119.070 -0.054 0.000 2.904 86 H HA 0.534 5.090 4.556 0.000 0.000 0.290 86 H C -0.991 174.274 175.328 -0.105 0.000 1.437 86 H CA -0.526 55.472 56.048 -0.082 0.000 1.147 86 H CB 1.062 30.762 29.762 -0.102 0.000 1.824 86 H HN 0.035 nan 8.280 nan 0.000 0.505 87 A N 1.248 124.035 122.820 -0.054 0.000 2.734 87 A HA 0.193 4.513 4.320 -0.000 0.000 0.279 87 A C -0.197 177.377 177.584 -0.017 0.000 1.386 87 A CA -0.233 51.749 52.037 -0.093 0.000 0.987 87 A CB -1.346 17.659 19.000 0.008 0.000 1.041 87 A HN 0.597 nan 8.150 nan 0.000 0.569 88 H N -1.978 117.008 119.070 -0.141 0.000 2.508 88 H HA 0.456 5.012 4.556 -0.000 0.000 0.344 88 H C 1.631 176.851 175.328 -0.179 0.000 1.192 88 H CA -0.469 55.567 56.048 -0.020 0.000 1.290 88 H CB 1.598 31.458 29.762 0.163 0.000 1.571 88 H HN 0.305 nan 8.280 nan 0.000 0.555 89 A N 1.320 124.235 122.820 0.160 0.000 1.903 89 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 89 A C 1.900 179.458 177.584 -0.043 0.000 1.191 89 A CA 2.228 54.336 52.037 0.118 0.000 0.638 89 A CB -0.640 18.574 19.000 0.358 0.000 0.823 89 A HN 0.942 nan 8.150 nan 0.000 0.451 90 D N -1.293 119.011 120.400 -0.161 0.000 2.309 90 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 90 D C 1.676 177.619 176.300 -0.594 0.000 0.968 90 D CA 1.031 54.554 54.000 -0.794 0.000 0.882 90 D CB -0.294 39.690 40.800 -1.361 0.000 0.918 90 D HN 0.371 nan 8.370 nan 0.000 0.503 91 R N -0.130 120.118 120.500 -0.420 0.000 2.142 91 R HA 0.340 4.680 4.340 -0.000 0.000 0.204 91 R C 2.128 178.246 176.300 -0.304 0.000 1.059 91 R CA 0.071 55.942 56.100 -0.382 0.000 1.055 91 R CB -0.256 29.737 30.300 -0.513 0.000 0.976 91 R HN 0.278 nan 8.270 nan 0.000 0.483 92 I N 0.331 120.684 120.570 -0.361 0.000 4.082 92 I HA 0.154 4.324 4.170 -0.000 0.000 0.337 92 I C 1.305 177.183 176.117 -0.399 0.000 1.352 92 I CA 0.126 61.194 61.300 -0.386 0.000 1.097 92 I CB 0.322 38.020 38.000 -0.505 0.000 1.048 92 I HN 0.146 nan 8.210 nan 0.000 0.393 93 G N 0.485 109.110 108.800 -0.292 0.000 2.479 93 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 93 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 93 G C 1.388 176.303 174.900 0.024 0.000 1.115 93 G CA 0.693 45.750 45.100 -0.071 0.000 0.757 93 G HN 0.512 nan 8.290 nan 0.000 0.560 94 G N 0.255 109.037 108.800 -0.030 0.000 3.181 94 G HA2 0.170 4.130 3.960 -0.000 0.000 0.219 94 G HA3 0.170 4.130 3.960 -0.000 0.000 0.219 94 G C 1.332 176.222 174.900 -0.017 0.000 1.182 94 G CA 0.113 45.209 45.100 -0.007 0.000 0.791 94 G HN 0.315 nan 8.290 nan 0.000 0.537 95 I N 0.804 121.357 120.570 -0.027 0.000 2.264 95 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 95 I C 2.475 178.596 176.117 0.005 0.000 1.111 95 I CA 1.513 62.798 61.300 -0.024 0.000 1.382 95 I CB -0.066 37.916 38.000 -0.030 0.000 1.060 95 I HN 0.190 nan 8.210 nan 0.000 0.418 96 K N -0.553 119.869 120.400 0.036 0.000 2.063 96 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 96 K C 1.972 178.580 176.600 0.013 0.000 1.048 96 K CA 2.057 58.364 56.287 0.032 0.000 0.928 96 K CB -0.266 32.263 32.500 0.049 0.000 0.713 96 K HN 0.386 nan 8.250 nan 0.000 0.442 97 T N 1.908 116.468 114.554 0.010 0.000 2.684 97 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 97 T C 1.765 176.456 174.700 -0.015 0.000 1.036 97 T CA 1.509 63.608 62.100 -0.002 0.000 1.148 97 T CB -0.174 68.691 68.868 -0.005 0.000 0.863 97 T HN 0.167 nan 8.240 nan 0.000 0.436 98 L N 0.405 121.613 121.223 -0.025 0.000 2.046 98 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 98 L C 2.673 179.524 176.870 -0.032 0.000 1.077 98 L CA 1.486 56.304 54.840 -0.037 0.000 0.747 98 L CB -0.537 41.491 42.059 -0.051 0.000 0.896 98 L HN 0.233 nan 8.230 nan 0.000 0.432 99 K N 0.065 120.450 120.400 -0.024 0.000 2.057 99 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 99 K C 2.011 178.602 176.600 -0.014 0.000 1.050 99 K CA 1.156 57.430 56.287 -0.021 0.000 0.935 99 K CB -0.084 32.409 32.500 -0.012 0.000 0.715 99 K HN 0.314 nan 8.250 nan 0.000 0.439 100 E N 0.667 120.862 120.200 -0.009 0.000 2.118 100 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 100 E C 1.733 178.327 176.600 -0.010 0.000 0.992 100 E CA 1.148 57.545 56.400 -0.006 0.000 0.804 100 E CB 0.082 29.780 29.700 -0.003 0.000 0.741 100 E HN 0.203 nan 8.360 nan 0.000 0.458 101 R N -0.767 119.724 120.500 -0.014 0.000 2.310 101 R HA 0.078 4.418 4.340 -0.000 0.000 0.202 101 R C 0.981 177.271 176.300 -0.017 0.000 0.933 101 R CA 0.473 56.564 56.100 -0.016 0.000 1.054 101 R CB 0.489 30.776 30.300 -0.021 0.000 0.985 101 R HN 0.205 nan 8.270 nan 0.000 0.489 102 G N 1.801 110.590 108.800 -0.019 0.000 2.176 102 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 102 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 102 G C 0.075 174.960 174.900 -0.025 0.000 1.024 102 G CA -0.093 44.996 45.100 -0.019 0.000 0.755 102 G HN 0.257 nan 8.290 nan 0.000 0.507 103 I N 0.236 120.785 120.570 -0.036 0.000 2.365 103 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 103 I C 0.791 176.863 176.117 -0.075 0.000 1.004 103 I CA -0.556 60.717 61.300 -0.045 0.000 1.311 103 I CB 1.101 39.071 38.000 -0.050 0.000 1.401 103 I HN -0.026 nan 8.210 nan 0.000 0.491 104 K N 5.510 125.854 120.400 -0.093 0.000 2.349 104 K HA 0.434 4.754 4.320 -0.000 0.000 0.288 104 K C -0.238 176.160 176.600 -0.337 0.000 1.058 104 K CA -0.280 55.877 56.287 -0.216 0.000 0.953 104 K CB 0.883 33.252 32.500 -0.218 0.000 0.997 104 K HN 0.674 nan 8.250 nan 0.000 0.477 105 A N 5.128 127.763 122.820 -0.308 0.000 2.412 105 A HA 0.209 4.529 4.320 -0.000 0.000 0.334 105 A C -0.692 176.749 177.584 -0.239 0.000 1.419 105 A CA -0.793 51.117 52.037 -0.212 0.000 0.930 105 A CB 0.082 19.013 19.000 -0.114 0.000 1.149 105 A HN 0.666 nan 8.150 nan 0.000 0.515 106 H N 1.461 120.542 119.070 0.019 0.000 2.562 106 H HA 0.594 5.150 4.556 -0.000 0.000 0.352 106 H C 0.402 175.741 175.328 0.018 0.000 1.125 106 H CA 0.816 56.886 56.048 0.036 0.000 1.379 106 H CB 1.572 31.380 29.762 0.076 0.000 1.464 106 H HN 0.808 nan 8.280 nan 0.000 0.563 107 S N 0.523 116.304 115.700 0.135 0.000 2.595 107 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 107 S C -0.173 174.456 174.600 0.049 0.000 1.145 107 S CA -0.770 57.471 58.200 0.068 0.000 0.825 107 S CB 1.055 64.265 63.200 0.017 0.000 1.107 107 S HN 0.727 nan 8.310 nan 0.000 0.461 108 T N -0.337 114.224 114.554 0.012 0.000 2.748 108 T HA 0.575 4.925 4.350 -0.000 0.000 0.304 108 T C 1.762 176.436 174.700 -0.045 0.000 1.041 108 T CA -0.076 62.004 62.100 -0.033 0.000 1.033 108 T CB 0.208 69.010 68.868 -0.110 0.000 0.995 108 T HN 1.566 nan 8.240 nan 0.000 0.536 109 A N 1.016 123.800 122.820 -0.060 0.000 1.883 109 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 109 A C 2.195 179.738 177.584 -0.068 0.000 1.186 109 A CA 1.696 53.701 52.037 -0.053 0.000 0.624 109 A CB -1.068 17.899 19.000 -0.055 0.000 0.822 109 A HN 0.860 nan 8.150 nan 0.000 0.444 110 L N -0.207 120.947 121.223 -0.116 0.000 2.017 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 110 L C 2.437 179.262 176.870 -0.076 0.000 1.073 110 L CA 2.859 57.628 54.840 -0.119 0.000 0.745 110 L CB -1.201 40.734 42.059 -0.206 0.000 0.894 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 T N -0.034 114.476 114.554 -0.074 0.000 2.720 111 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 111 T C 1.901 176.591 174.700 -0.016 0.000 1.037 111 T CA 1.395 63.474 62.100 -0.035 0.000 1.144 111 T CB -0.537 68.315 68.868 -0.027 0.000 0.864 111 T HN 0.552 nan 8.240 nan 0.000 0.444 112 A N 1.488 124.297 122.820 -0.017 0.000 1.902 112 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 112 A C 2.196 179.786 177.584 0.011 0.000 1.181 112 A CA 1.644 53.681 52.037 -0.002 0.000 0.623 112 A CB -0.509 18.488 19.000 -0.005 0.000 0.818 112 A HN 0.576 nan 8.150 nan 0.000 0.443 113 E N -0.185 120.014 120.200 -0.001 0.000 2.077 113 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 113 E C 1.943 178.559 176.600 0.027 0.000 0.989 113 E CA 1.173 57.577 56.400 0.007 0.000 0.800 113 E CB -0.279 29.415 29.700 -0.010 0.000 0.746 113 E HN 0.622 nan 8.360 nan 0.000 0.452 114 L N 0.516 121.755 121.223 0.027 0.000 2.093 114 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 114 L C 2.588 179.524 176.870 0.111 0.000 1.085 114 L CA 0.713 55.587 54.840 0.057 0.000 0.755 114 L CB -0.489 41.595 42.059 0.042 0.000 0.904 114 L HN 0.147 nan 8.230 nan 0.000 0.435 115 A N 0.359 123.243 122.820 0.108 0.000 1.865 115 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 115 A C 2.426 180.130 177.584 0.200 0.000 1.191 115 A CA 2.113 54.270 52.037 0.199 0.000 0.623 115 A CB -0.537 18.531 19.000 0.114 0.000 0.826 115 A HN 0.303 nan 8.150 nan 0.000 0.444 116 K N -0.109 120.356 120.400 0.108 0.000 2.032 116 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 116 K C 2.204 178.837 176.600 0.054 0.000 1.048 116 K CA 2.004 58.333 56.287 0.070 0.000 0.927 116 K CB -0.252 32.273 32.500 0.042 0.000 0.712 116 K HN 0.467 nan 8.250 nan 0.000 0.441 117 K N 0.260 120.695 120.400 0.057 0.000 2.152 117 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 117 K C 1.004 177.627 176.600 0.039 0.000 1.048 117 K CA 1.510 57.823 56.287 0.044 0.000 0.933 117 K CB 0.033 32.563 32.500 0.050 0.000 0.721 117 K HN 0.177 nan 8.250 nan 0.000 0.447 118 N N -0.340 118.401 118.700 0.068 0.000 2.268 118 N HA 0.054 4.794 4.740 -0.000 0.000 0.204 118 N C 0.263 175.657 175.510 -0.193 0.000 1.124 118 N CA 0.856 53.918 53.050 0.019 0.000 0.838 118 N CB 1.190 39.789 38.487 0.187 0.000 0.994 118 N HN 0.439 nan 8.380 nan 0.000 0.489 119 G N 0.512 109.238 108.800 -0.125 0.000 2.143 119 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 119 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 119 G C -0.408 174.344 174.900 -0.247 0.000 0.991 119 G CA 0.081 45.072 45.100 -0.182 0.000 0.689 119 G HN 0.333 nan 8.290 nan 0.000 0.522 120 Y N 0.520 120.835 120.300 0.025 0.000 2.403 120 Y HA 0.554 5.104 4.550 -0.000 0.000 0.323 120 Y C 1.130 177.036 175.900 0.010 0.000 1.226 120 Y CA -0.959 57.153 58.100 0.020 0.000 1.235 120 Y CB 0.665 39.138 38.460 0.021 0.000 1.248 120 Y HN 0.214 nan 8.280 nan 0.000 0.489 121 E N 1.132 121.445 120.200 0.189 0.000 2.418 121 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 121 E C -0.822 175.830 176.600 0.087 0.000 1.070 121 E CA -0.070 56.389 56.400 0.100 0.000 0.931 121 E CB 0.458 30.200 29.700 0.069 0.000 0.954 121 E HN 0.551 nan 8.360 nan 0.000 0.439 122 E N 2.810 123.038 120.200 0.047 0.000 2.227 122 E HA 0.176 4.526 4.350 -0.000 0.000 0.282 122 E C -2.062 174.539 176.600 0.002 0.000 1.015 122 E CA -1.884 54.533 56.400 0.029 0.000 0.823 122 E CB 1.003 30.715 29.700 0.021 0.000 1.081 122 E HN 0.277 nan 8.360 nan 0.000 0.396 123 P HA 0.056 nan 4.420 nan 0.000 0.289 123 P C 0.573 177.858 177.300 -0.026 0.000 1.299 123 P CA -0.242 62.838 63.100 -0.033 0.000 0.766 123 P CB 0.879 32.557 31.700 -0.037 0.000 1.226 124 L N -1.200 120.000 121.223 -0.038 0.000 2.141 124 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 124 L C 1.783 178.656 176.870 0.004 0.000 1.094 124 L CA 1.448 56.274 54.840 -0.023 0.000 0.763 124 L CB -1.247 40.789 42.059 -0.039 0.000 0.908 124 L HN 0.723 nan 8.230 nan 0.000 0.437 125 G N 0.487 109.294 108.800 0.012 0.000 2.179 125 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 125 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 125 G C 0.538 175.454 174.900 0.026 0.000 1.010 125 G CA 0.662 45.768 45.100 0.010 0.000 0.736 125 G HN 0.576 nan 8.290 nan 0.000 0.513 126 D N -0.414 120.023 120.400 0.062 0.000 2.249 126 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 126 D C 1.524 177.868 176.300 0.074 0.000 0.962 126 D CA 0.187 54.235 54.000 0.081 0.000 0.860 126 D CB -0.174 40.712 40.800 0.144 0.000 0.955 126 D HN 0.520 nan 8.370 nan 0.000 0.505 127 L N 1.040 122.310 121.223 0.079 0.000 2.426 127 L HA 0.161 4.500 4.340 -0.000 0.000 0.271 127 L C 0.875 177.768 176.870 0.038 0.000 1.169 127 L CA -0.196 54.684 54.840 0.067 0.000 0.836 127 L CB 0.578 42.686 42.059 0.081 0.000 1.112 127 L HN -0.076 nan 8.230 nan 0.000 0.465 128 Q N 0.767 120.596 119.800 0.048 0.000 2.166 128 Q HA 0.218 4.558 4.340 -0.000 0.000 0.226 128 Q C 1.104 177.150 176.000 0.075 0.000 0.989 128 Q CA -0.680 55.149 55.803 0.042 0.000 0.966 128 Q CB 1.015 29.780 28.738 0.045 0.000 1.173 128 Q HN 0.602 nan 8.270 nan 0.000 0.509 129 T N -0.410 114.196 114.554 0.087 0.000 2.653 129 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 129 T C 0.502 175.366 174.700 0.273 0.000 1.035 129 T CA 0.984 63.188 62.100 0.173 0.000 1.154 129 T CB 0.062 69.035 68.868 0.175 0.000 0.862 129 T HN 0.252 nan 8.240 nan 0.000 0.441 130 V N 1.411 121.451 119.914 0.210 0.000 2.487 130 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 130 V C -0.433 175.740 176.094 0.131 0.000 1.028 130 V CA -0.717 61.709 62.300 0.211 0.000 0.860 130 V CB 2.017 33.923 31.823 0.138 0.000 0.991 130 V HN 0.175 nan 8.190 nan 0.000 0.427 131 T N 4.444 119.078 114.554 0.134 0.000 2.848 131 T HA 0.444 4.794 4.350 -0.000 0.000 0.285 131 T C -0.552 174.195 174.700 0.078 0.000 0.995 131 T CA -0.629 61.519 62.100 0.081 0.000 0.970 131 T CB 1.167 70.074 68.868 0.065 0.000 0.976 131 T HN 0.566 nan 8.240 nan 0.000 0.441 132 N N 3.052 121.775 118.700 0.039 0.000 2.372 132 N HA 0.603 5.343 4.740 -0.000 0.000 0.291 132 N C -1.104 174.376 175.510 -0.050 0.000 1.024 132 N CA -0.421 52.644 53.050 0.025 0.000 0.873 132 N CB 1.868 40.375 38.487 0.033 0.000 1.206 132 N HN 0.450 nan 8.380 nan 0.000 0.486 133 L N 1.136 122.302 121.223 -0.094 0.000 2.333 133 L HA 0.579 4.919 4.340 -0.000 0.000 0.263 133 L C -0.172 176.514 176.870 -0.307 0.000 1.014 133 L CA -0.756 53.913 54.840 -0.284 0.000 0.820 133 L CB 2.393 44.228 42.059 -0.373 0.000 1.352 133 L HN 0.268 nan 8.230 nan 0.000 0.421 134 K N 1.485 121.588 120.400 -0.496 0.000 2.565 134 K HA 0.536 4.856 4.320 -0.000 0.000 0.249 134 K C -1.963 174.361 176.600 -0.460 0.000 0.958 134 K CA -0.434 55.658 56.287 -0.326 0.000 0.806 134 K CB 1.437 33.846 32.500 -0.151 0.000 1.194 134 K HN 0.316 nan 8.250 nan 0.000 0.434 135 F N 3.320 123.265 119.950 -0.009 0.000 2.382 135 F HA 0.347 4.874 4.527 -0.000 0.000 0.361 135 F C 1.110 176.909 175.800 -0.002 0.000 1.109 135 F CA 0.229 58.225 58.000 -0.006 0.000 1.031 135 F CB 1.507 40.500 39.000 -0.011 0.000 1.234 135 F HN 0.922 nan 8.300 nan 0.000 0.445 136 G N 3.323 112.200 108.800 0.128 0.000 2.634 136 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.318 136 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.318 136 G C 0.968 175.899 174.900 0.051 0.000 1.207 136 G CA 0.999 46.144 45.100 0.075 0.000 0.987 136 G HN 0.629 nan 8.290 nan 0.000 0.547 137 N N -0.016 118.717 118.700 0.055 0.000 2.280 137 N HA 0.303 5.043 4.740 -0.000 0.000 0.192 137 N C 0.795 176.338 175.510 0.054 0.000 1.109 137 N CA 0.532 53.605 53.050 0.037 0.000 0.855 137 N CB 0.022 38.525 38.487 0.027 0.000 0.974 137 N HN 0.497 nan 8.380 nan 0.000 0.482 138 M N 1.477 121.138 119.600 0.101 0.000 2.077 138 M HA 0.253 4.733 4.480 -0.000 0.000 0.348 138 M C -0.866 175.514 176.300 0.133 0.000 1.252 138 M CA -0.236 55.148 55.300 0.142 0.000 1.096 138 M CB 0.305 33.007 32.600 0.170 0.000 1.568 138 M HN -0.154 nan 8.290 nan 0.000 0.456 139 K N 3.741 124.191 120.400 0.084 0.000 2.205 139 K HA 0.607 4.927 4.320 -0.000 0.000 0.279 139 K C -1.188 175.465 176.600 0.088 0.000 1.027 139 K CA -0.597 55.721 56.287 0.051 0.000 0.932 139 K CB 1.171 33.678 32.500 0.012 0.000 1.032 139 K HN 0.514 nan 8.250 nan 0.000 0.466 140 V N 2.415 122.391 119.914 0.103 0.000 2.686 140 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 140 V C -0.660 175.519 176.094 0.141 0.000 1.065 140 V CA -0.857 61.528 62.300 0.141 0.000 0.894 140 V CB 1.765 33.734 31.823 0.243 0.000 1.004 140 V HN 0.788 nan 8.190 nan 0.000 0.424 141 E N 2.539 122.862 120.200 0.205 0.000 2.183 141 E HA 0.665 5.015 4.350 -0.000 0.000 0.271 141 E C -0.543 176.219 176.600 0.270 0.000 0.919 141 E CA -0.462 56.087 56.400 0.248 0.000 0.781 141 E CB 1.901 31.819 29.700 0.362 0.000 1.140 141 E HN 0.845 nan 8.360 nan 0.000 0.402 142 T N 1.178 115.874 114.554 0.238 0.000 2.859 142 T HA 0.596 4.946 4.350 -0.000 0.000 0.281 142 T C -0.835 174.079 174.700 0.356 0.000 1.005 142 T CA -0.729 61.526 62.100 0.258 0.000 1.025 142 T CB 0.911 69.888 68.868 0.182 0.000 0.977 142 T HN 0.337 nan 8.240 nan 0.000 0.458 143 F N 3.348 123.402 119.950 0.174 0.000 2.573 143 F HA 0.512 5.039 4.527 -0.000 0.000 0.316 143 F C -1.955 173.941 175.800 0.160 0.000 1.148 143 F CA -2.275 55.817 58.000 0.154 0.000 0.940 143 F CB 1.579 40.677 39.000 0.163 0.000 1.214 143 F HN 0.795 nan 8.300 nan 0.000 0.448 144 Y N 9.494 129.598 120.300 -0.327 0.000 2.425 144 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 144 Y C -1.982 173.345 175.900 -0.954 0.000 0.976 144 Y CA -2.581 55.233 58.100 -0.477 0.000 1.190 144 Y CB 1.198 39.524 38.460 -0.225 0.000 1.136 144 Y HN 0.437 nan 8.280 nan 0.000 0.517 145 P HA 0.290 nan 4.420 nan 0.000 0.257 145 P C 0.125 176.870 177.300 -0.926 0.000 1.241 145 P CA 1.010 63.339 63.100 -1.285 0.000 0.816 145 P CB 0.822 32.042 31.700 -0.799 0.000 1.150 146 G N 0.222 108.136 108.800 -1.477 0.000 2.353 146 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.615 146 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.615 146 G C -1.414 173.075 174.900 -0.685 0.000 1.280 146 G CA -0.985 43.535 45.100 -0.966 0.000 1.000 146 G HN 0.071 nan 8.290 nan 0.000 0.516 147 K N -0.097 120.095 120.400 -0.347 0.000 2.154 147 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 147 K C 0.948 177.409 176.600 -0.233 0.000 1.008 147 K CA 0.231 56.346 56.287 -0.287 0.000 0.937 147 K CB 1.491 33.695 32.500 -0.493 0.000 1.002 147 K HN 1.162 nan 8.250 nan 0.000 0.469 148 G N 0.022 108.636 108.800 -0.309 0.000 3.507 148 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.162 148 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.162 148 G C 0.530 174.825 174.900 -1.009 0.000 1.230 148 G CA -0.097 44.592 45.100 -0.685 0.000 1.412 148 G HN 0.728 nan 8.290 nan 0.000 0.723 149 H N 1.298 119.367 119.070 -1.668 0.000 2.387 149 H HA 0.126 4.681 4.556 -0.000 0.000 0.299 149 H C 1.281 176.297 175.328 -0.520 0.000 1.099 149 H CA 2.696 58.014 56.048 -1.218 0.000 1.315 149 H CB -0.085 29.148 29.762 -0.883 0.000 1.380 149 H HN 0.611 nan 8.280 nan 0.000 0.513 150 T N -3.788 110.418 114.554 -0.580 0.000 2.812 150 T HA 0.178 4.528 4.350 -0.000 0.000 0.294 150 T C 0.892 175.517 174.700 -0.125 0.000 1.159 150 T CA -0.459 61.432 62.100 -0.347 0.000 1.008 150 T CB 1.511 70.090 68.868 -0.481 0.000 1.289 150 T HN 0.262 nan 8.240 nan 0.000 0.514 151 E N 0.216 120.414 120.200 -0.003 0.000 2.204 151 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 151 E C 0.892 177.452 176.600 -0.065 0.000 0.990 151 E CA 1.697 57.993 56.400 -0.173 0.000 0.821 151 E CB 0.038 29.675 29.700 -0.104 0.000 0.750 151 E HN 0.721 nan 8.360 nan 0.000 0.477 152 D N -0.472 119.903 120.400 -0.043 0.000 2.433 152 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 152 D C -0.047 176.310 176.300 0.096 0.000 1.114 152 D CA -0.332 53.657 54.000 -0.018 0.000 0.837 152 D CB -0.855 39.906 40.800 -0.065 0.000 0.984 152 D HN 0.199 nan 8.370 nan 0.000 0.505 153 N N 1.931 120.651 118.700 0.034 0.000 2.357 153 N HA 0.057 4.797 4.740 -0.000 0.000 0.257 153 N C 0.510 176.069 175.510 0.083 0.000 1.250 153 N CA -0.005 53.044 53.050 -0.000 0.000 0.862 153 N CB 0.860 39.235 38.487 -0.188 0.000 1.066 153 N HN 0.299 nan 8.380 nan 0.000 0.468 154 I N -1.692 118.937 120.570 0.098 0.000 3.023 154 I HA 0.678 4.847 4.170 -0.000 0.000 0.312 154 I C -0.041 176.123 176.117 0.079 0.000 1.056 154 I CA -1.393 59.961 61.300 0.091 0.000 1.033 154 I CB 1.810 39.892 38.000 0.135 0.000 1.233 154 I HN 0.398 nan 8.210 nan 0.000 0.462 155 V N 1.473 121.454 119.914 0.112 0.000 3.019 155 V HA 0.802 4.922 4.120 -0.000 0.000 0.317 155 V C -0.502 175.725 176.094 0.222 0.000 1.094 155 V CA -0.678 61.721 62.300 0.166 0.000 1.000 155 V CB 1.686 33.638 31.823 0.216 0.000 1.060 155 V HN 0.652 nan 8.190 nan 0.000 0.443 156 V N 2.502 122.530 119.914 0.192 0.000 2.656 156 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 156 V C -0.890 175.336 176.094 0.220 0.000 1.051 156 V CA -0.363 62.054 62.300 0.196 0.000 0.893 156 V CB 1.851 33.747 31.823 0.121 0.000 0.999 156 V HN 1.083 nan 8.190 nan 0.000 0.426 157 W N 6.152 127.425 121.300 -0.044 0.000 2.656 157 W HA 0.657 5.317 4.660 0.000 0.000 0.327 157 W C -1.986 174.493 176.519 -0.068 0.000 1.041 157 W CA -0.997 56.231 57.345 -0.195 0.000 1.229 157 W CB 1.864 31.070 29.460 -0.425 0.000 1.397 157 W HN 0.448 nan 8.180 nan 0.000 0.479 158 L N 8.746 129.632 121.223 -0.562 0.000 2.297 158 L HA 0.253 4.593 4.340 -0.000 0.000 0.277 158 L C -1.297 175.098 176.870 -0.792 0.000 1.040 158 L CA -1.713 52.869 54.840 -0.430 0.000 0.867 158 L CB 1.370 43.324 42.059 -0.174 0.000 1.244 158 L HN 0.246 nan 8.230 nan 0.000 0.433 159 P HA -0.115 nan 4.420 nan 0.000 0.229 159 P C 0.870 177.988 177.300 -0.302 0.000 1.160 159 P CA 0.932 63.752 63.100 -0.465 0.000 0.777 159 P CB 0.423 32.138 31.700 0.026 0.000 0.814 160 Q N -1.760 117.861 119.800 -0.297 0.000 2.435 160 Q HA -0.044 4.296 4.340 -0.000 0.000 0.207 160 Q C 0.829 176.440 176.000 -0.648 0.000 0.956 160 Q CA 1.003 56.535 55.803 -0.451 0.000 0.917 160 Q CB -0.199 28.201 28.738 -0.564 0.000 0.997 160 Q HN 0.431 nan 8.270 nan 0.000 0.497 161 Y N -1.110 119.005 120.300 -0.309 0.000 2.448 161 Y HA 0.241 4.791 4.550 -0.000 0.000 0.257 161 Y C -0.143 175.546 175.900 -0.351 0.000 1.089 161 Y CA -0.658 57.274 58.100 -0.280 0.000 1.245 161 Y CB 0.427 38.730 38.460 -0.260 0.000 1.282 161 Y HN 0.008 nan 8.280 nan 0.000 0.529 162 N N 1.383 119.800 118.700 -0.472 0.000 2.725 162 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 162 N C -0.934 174.248 175.510 -0.547 0.000 1.031 162 N CA 0.261 52.890 53.050 -0.700 0.000 0.720 162 N CB -1.181 37.266 38.487 -0.067 0.000 0.930 162 N HN 0.286 nan 8.380 nan 0.000 0.543 163 I N 1.149 121.328 120.570 -0.650 0.000 2.377 163 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 163 I C -0.169 175.823 176.117 -0.208 0.000 0.987 163 I CA -0.785 60.340 61.300 -0.292 0.000 1.185 163 I CB 1.499 39.362 38.000 -0.228 0.000 1.341 163 I HN 0.021 nan 8.210 nan 0.000 0.455 164 L N 8.116 129.384 121.223 0.074 0.000 2.313 164 L HA 0.512 4.852 4.340 -0.000 0.000 0.283 164 L C -0.730 176.194 176.870 0.090 0.000 1.013 164 L CA -0.402 54.556 54.840 0.195 0.000 0.816 164 L CB 1.699 43.915 42.059 0.261 0.000 1.236 164 L HN 0.279 nan 8.230 nan 0.000 0.419 165 V N 6.060 126.021 119.914 0.078 0.000 2.334 165 V HA 0.353 4.473 4.120 -0.000 0.000 0.267 165 V C 1.182 177.320 176.094 0.073 0.000 1.040 165 V CA 0.263 62.588 62.300 0.043 0.000 0.866 165 V CB 0.635 32.468 31.823 0.015 0.000 1.019 165 V HN 0.980 nan 8.190 nan 0.000 0.468 166 G N 3.128 111.967 108.800 0.067 0.000 2.494 166 G HA2 0.373 4.333 3.960 -0.000 0.000 0.216 166 G HA3 0.373 4.333 3.960 -0.000 0.000 0.216 166 G C 0.959 175.894 174.900 0.060 0.000 1.140 166 G CA 0.708 45.860 45.100 0.086 0.000 0.801 166 G HN 1.269 nan 8.290 nan 0.000 0.536 167 G N 0.685 109.499 108.800 0.024 0.000 2.578 167 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.275 167 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.275 167 G C 0.498 175.399 174.900 0.001 0.000 1.271 167 G CA 0.352 45.456 45.100 0.005 0.000 0.941 167 G HN 0.209 nan 8.290 nan 0.000 0.564 168 D N 0.029 120.400 120.400 -0.048 0.000 2.349 168 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 168 D C 2.467 178.681 176.300 -0.143 0.000 1.029 168 D CA 0.499 54.378 54.000 -0.201 0.000 0.879 168 D CB 0.166 40.590 40.800 -0.627 0.000 0.906 168 D HN 0.255 nan 8.370 nan 0.000 0.528 169 L N 0.523 121.716 121.223 -0.051 0.000 2.187 169 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 169 L C 0.418 177.543 176.870 0.425 0.000 1.100 169 L CA 1.142 56.048 54.840 0.111 0.000 0.765 169 L CB 0.244 42.322 42.059 0.031 0.000 0.904 169 L HN -0.248 nan 8.230 nan 0.000 0.437 170 V N 0.867 120.929 119.914 0.247 0.000 2.487 170 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 170 V C -0.180 176.027 176.094 0.188 0.000 1.028 170 V CA -1.134 61.298 62.300 0.220 0.000 0.860 170 V CB 1.562 33.480 31.823 0.157 0.000 0.991 170 V HN -0.055 nan 8.190 nan 0.000 0.427 171 K N 2.276 122.781 120.400 0.173 0.000 2.098 171 K HA 0.534 4.854 4.320 -0.000 0.000 0.261 171 K C 0.462 177.182 176.600 0.199 0.000 0.987 171 K CA -0.279 56.110 56.287 0.171 0.000 0.916 171 K CB 1.779 34.350 32.500 0.117 0.000 1.039 171 K HN 0.836 nan 8.250 nan 0.000 0.455 172 S N -0.517 115.291 115.700 0.179 0.000 2.624 172 S HA 0.009 4.479 4.470 -0.000 0.000 0.263 172 S C 1.322 175.995 174.600 0.122 0.000 1.287 172 S CA -0.101 58.179 58.200 0.134 0.000 0.990 172 S CB 0.915 64.175 63.200 0.101 0.000 0.950 172 S HN 0.605 nan 8.310 nan 0.000 0.561 173 T N 0.368 114.913 114.554 -0.015 0.000 2.915 173 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 173 T C 1.792 176.282 174.700 -0.350 0.000 1.071 173 T CA 1.687 63.644 62.100 -0.239 0.000 1.132 173 T CB -0.974 67.806 68.868 -0.146 0.000 0.878 173 T HN 0.847 nan 8.240 nan 0.000 0.479 174 S N 0.150 115.785 115.700 -0.108 0.000 2.558 174 S HA 0.534 5.004 4.470 -0.000 0.000 0.217 174 S C 0.846 175.475 174.600 0.048 0.000 0.975 174 S CA 0.058 58.229 58.200 -0.049 0.000 0.912 174 S CB -0.124 63.071 63.200 -0.009 0.000 0.776 174 S HN 0.554 nan 8.310 nan 0.000 0.526 175 A N 1.506 124.412 122.820 0.145 0.000 2.388 175 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 175 A C 0.697 178.416 177.584 0.225 0.000 1.095 175 A CA -0.548 51.591 52.037 0.169 0.000 0.791 175 A CB 0.417 19.518 19.000 0.169 0.000 1.029 175 A HN 0.470 nan 8.150 nan 0.000 0.489 176 K N 0.562 121.031 120.400 0.115 0.000 2.413 176 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 176 K C -0.714 175.900 176.600 0.023 0.000 1.041 176 K CA -0.041 56.293 56.287 0.078 0.000 1.082 176 K CB 0.630 33.167 32.500 0.060 0.000 0.871 176 K HN 0.738 nan 8.250 nan 0.000 0.535 177 D N 0.461 120.876 120.400 0.026 0.000 2.879 177 D HA 0.188 4.828 4.640 -0.000 0.000 0.236 177 D C 0.502 176.814 176.300 0.021 0.000 1.171 177 D CA -0.459 53.551 54.000 0.016 0.000 0.868 177 D CB 1.923 42.742 40.800 0.032 0.000 1.598 177 D HN -0.106 nan 8.370 nan 0.000 0.497 178 L N 2.455 123.685 121.223 0.012 0.000 2.552 178 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 178 L C 1.618 178.621 176.870 0.221 0.000 1.146 178 L CA 0.749 55.624 54.840 0.058 0.000 0.858 178 L CB -0.687 41.357 42.059 -0.024 0.000 0.969 178 L HN 0.742 nan 8.230 nan 0.000 0.451 179 G N 0.726 109.620 108.800 0.156 0.000 2.553 179 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.242 179 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.242 179 G C -0.171 174.849 174.900 0.200 0.000 1.277 179 G CA -0.094 45.109 45.100 0.173 0.000 0.910 179 G HN 0.354 nan 8.290 nan 0.000 0.576 180 N N 0.425 119.258 118.700 0.222 0.000 2.431 180 N HA 0.312 5.052 4.740 -0.000 0.000 0.265 180 N C 1.160 176.771 175.510 0.168 0.000 1.184 180 N CA 0.655 53.801 53.050 0.160 0.000 0.943 180 N CB 1.112 39.674 38.487 0.125 0.000 1.080 180 N HN 1.553 nan 8.380 nan 0.000 0.477 181 V N 1.234 121.218 119.914 0.117 0.000 3.276 181 V HA 0.444 4.564 4.120 -0.000 0.000 0.319 181 V C 1.593 177.695 176.094 0.013 0.000 1.427 181 V CA 0.314 62.673 62.300 0.099 0.000 1.102 181 V CB -0.459 31.451 31.823 0.145 0.000 1.020 181 V HN 0.545 nan 8.190 nan 0.000 0.456 182 A N 0.741 123.566 122.820 0.008 0.000 1.972 182 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 182 A C 1.681 179.232 177.584 -0.054 0.000 1.169 182 A CA 2.194 54.221 52.037 -0.018 0.000 0.635 182 A CB -0.368 18.633 19.000 0.002 0.000 0.810 182 A HN 0.559 nan 8.150 nan 0.000 0.446 183 D N -0.900 119.474 120.400 -0.044 0.000 2.395 183 D HA 0.410 5.050 4.640 -0.000 0.000 0.213 183 D C 0.553 176.749 176.300 -0.174 0.000 1.110 183 D CA 0.622 54.584 54.000 -0.064 0.000 0.835 183 D CB 0.253 41.107 40.800 0.090 0.000 0.965 183 D HN 0.425 nan 8.370 nan 0.000 0.505 184 A N 0.118 122.818 122.820 -0.200 0.000 2.271 184 A HA 0.486 4.806 4.320 -0.000 0.000 0.288 184 A C -0.946 176.454 177.584 -0.307 0.000 1.094 184 A CA -0.300 51.634 52.037 -0.171 0.000 0.828 184 A CB 0.456 19.458 19.000 0.003 0.000 1.091 184 A HN 0.068 nan 8.150 nan 0.000 0.493 185 Y N 1.420 121.707 120.300 -0.022 0.000 2.863 185 Y HA 0.308 4.858 4.550 -0.000 0.000 0.348 185 Y C 1.057 177.049 175.900 0.153 0.000 1.028 185 Y CA -0.473 57.648 58.100 0.036 0.000 1.213 185 Y CB 1.009 39.461 38.460 -0.013 0.000 1.120 185 Y HN 0.306 nan 8.280 nan 0.000 0.598 186 V N 1.023 121.087 119.914 0.250 0.000 2.343 186 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 186 V C 1.891 178.121 176.094 0.227 0.000 1.051 186 V CA 1.945 64.428 62.300 0.306 0.000 1.036 186 V CB -0.158 31.768 31.823 0.172 0.000 0.654 186 V HN 0.745 nan 8.190 nan 0.000 0.451 187 N N 0.089 118.884 118.700 0.160 0.000 2.223 187 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 187 N C 1.793 177.385 175.510 0.137 0.000 1.016 187 N CA 1.482 54.603 53.050 0.118 0.000 0.863 187 N CB -0.064 38.477 38.487 0.091 0.000 0.983 187 N HN 0.635 nan 8.380 nan 0.000 0.429 188 E N -0.608 119.701 120.200 0.181 0.000 2.299 188 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 188 E C 1.558 178.265 176.600 0.178 0.000 0.998 188 E CA -0.110 56.370 56.400 0.135 0.000 0.851 188 E CB -0.024 29.735 29.700 0.097 0.000 0.795 188 E HN 0.374 nan 8.360 nan 0.000 0.492 189 W N 1.953 123.266 121.300 0.021 0.000 2.338 189 W HA -0.161 4.499 4.660 0.001 0.000 0.304 189 W C 2.013 178.522 176.519 -0.016 0.000 1.212 189 W CA 1.444 58.791 57.345 0.004 0.000 1.264 189 W CB -0.529 28.949 29.460 0.030 0.000 1.142 189 W HN -0.053 nan 8.180 nan 0.000 0.512 190 S N -0.211 115.612 115.700 0.204 0.000 2.356 190 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 190 S C 1.801 176.448 174.600 0.079 0.000 1.032 190 S CA 2.202 60.447 58.200 0.075 0.000 1.005 190 S CB -0.769 62.438 63.200 0.010 0.000 0.867 190 S HN 0.247 nan 8.310 nan 0.000 0.449 191 T N 2.147 116.741 114.554 0.066 0.000 2.720 191 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 191 T C 2.155 176.864 174.700 0.014 0.000 1.037 191 T CA 1.561 63.678 62.100 0.029 0.000 1.144 191 T CB -0.416 68.460 68.868 0.013 0.000 0.864 191 T HN 0.358 nan 8.240 nan 0.000 0.444 192 S N 1.163 116.871 115.700 0.014 0.000 2.368 192 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 192 S C 2.042 176.650 174.600 0.014 0.000 1.030 192 S CA 0.938 59.103 58.200 -0.060 0.000 0.999 192 S CB -0.435 62.685 63.200 -0.134 0.000 0.844 192 S HN 0.432 nan 8.310 nan 0.000 0.459 193 I N 1.653 122.294 120.570 0.118 0.000 2.226 193 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 193 I C 2.548 178.710 176.117 0.075 0.000 1.100 193 I CA 1.101 62.474 61.300 0.123 0.000 1.374 193 I CB -0.350 37.738 38.000 0.146 0.000 1.057 193 I HN 0.229 nan 8.210 nan 0.000 0.413 194 E N 0.804 121.033 120.200 0.049 0.000 2.153 194 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 194 E C 1.805 178.417 176.600 0.020 0.000 0.988 194 E CA 0.956 57.373 56.400 0.027 0.000 0.811 194 E CB -0.397 29.312 29.700 0.014 0.000 0.746 194 E HN 0.517 nan 8.360 nan 0.000 0.466 195 N N 0.503 119.221 118.700 0.030 0.000 2.166 195 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 195 N C 2.009 177.579 175.510 0.101 0.000 1.019 195 N CA 0.715 53.801 53.050 0.059 0.000 0.856 195 N CB -0.337 38.192 38.487 0.069 0.000 0.993 195 N HN 0.015 nan 8.380 nan 0.000 0.426 196 V N 1.405 121.403 119.914 0.140 0.000 2.307 196 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 196 V C 2.380 178.490 176.094 0.026 0.000 1.045 196 V CA 1.062 63.464 62.300 0.170 0.000 1.024 196 V CB -0.555 31.410 31.823 0.238 0.000 0.651 196 V HN 0.201 nan 8.190 nan 0.000 0.449 197 L N -0.035 121.211 121.223 0.038 0.000 2.079 197 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 197 L C 2.590 179.424 176.870 -0.061 0.000 1.081 197 L CA 1.769 56.616 54.840 0.011 0.000 0.752 197 L CB -0.516 41.558 42.059 0.025 0.000 0.896 197 L HN 0.290 nan 8.230 nan 0.000 0.433 198 K N 0.385 120.730 120.400 -0.091 0.000 2.103 198 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 198 K C 2.202 178.650 176.600 -0.254 0.000 1.052 198 K CA 1.298 57.506 56.287 -0.131 0.000 0.945 198 K CB -0.130 32.309 32.500 -0.101 0.000 0.722 198 K HN 0.034 nan 8.250 nan 0.000 0.443 199 R N -1.170 119.066 120.500 -0.440 0.000 2.075 199 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 199 R C -0.040 175.751 176.300 -0.848 0.000 1.126 199 R CA 1.073 56.686 56.100 -0.812 0.000 0.963 199 R CB 0.047 29.485 30.300 -1.436 0.000 0.858 199 R HN 0.104 nan 8.270 nan 0.000 0.435 200 Y N 1.533 121.583 120.300 -0.417 0.000 2.721 200 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 200 Y C 0.779 176.542 175.900 -0.228 0.000 1.003 200 Y CA -1.277 56.496 58.100 -0.545 0.000 1.275 200 Y CB 0.721 38.595 38.460 -0.978 0.000 1.097 200 Y HN 0.070 nan 8.280 nan 0.000 0.514 201 R N 0.838 121.332 120.500 -0.010 0.000 2.136 201 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 201 R C -0.372 175.984 176.300 0.093 0.000 1.131 201 R CA 1.981 58.105 56.100 0.039 0.000 0.937 201 R CB -0.139 30.190 30.300 0.048 0.000 0.863 201 R HN 0.356 nan 8.270 nan 0.000 0.435 202 N N 0.538 119.340 118.700 0.170 0.000 2.723 202 N HA 0.306 5.046 4.740 -0.000 0.000 0.290 202 N C -1.088 174.557 175.510 0.226 0.000 1.882 202 N CA -0.281 52.869 53.050 0.166 0.000 0.851 202 N CB 0.975 39.544 38.487 0.136 0.000 1.234 202 N HN 0.169 nan 8.380 nan 0.000 0.491 203 I N 0.845 121.557 120.570 0.235 0.000 2.496 203 I HA 0.063 4.233 4.170 -0.000 0.000 0.285 203 I C 1.299 177.509 176.117 0.155 0.000 1.080 203 I CA -0.176 61.295 61.300 0.284 0.000 1.404 203 I CB 0.725 38.883 38.000 0.263 0.000 1.403 203 I HN 0.090 nan 8.210 nan 0.000 0.539 204 N N 4.372 123.137 118.700 0.108 0.000 2.278 204 N HA 0.164 4.904 4.740 -0.000 0.000 0.181 204 N C 0.098 175.627 175.510 0.031 0.000 1.023 204 N CA 0.518 53.596 53.050 0.047 0.000 0.862 204 N CB 0.287 38.781 38.487 0.011 0.000 1.003 204 N HN 0.709 nan 8.380 nan 0.000 0.431 205 A N -0.058 122.777 122.820 0.025 0.000 2.515 205 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 205 A C -1.290 176.319 177.584 0.041 0.000 1.059 205 A CA -0.488 51.558 52.037 0.014 0.000 0.698 205 A CB 1.696 20.678 19.000 -0.030 0.000 1.289 205 A HN -0.130 nan 8.150 nan 0.000 0.404 206 V N 1.917 121.859 119.914 0.046 0.000 2.444 206 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 206 V C -0.439 175.676 176.094 0.035 0.000 1.022 206 V CA -0.584 61.753 62.300 0.062 0.000 0.850 206 V CB 1.600 33.476 31.823 0.089 0.000 0.992 206 V HN 0.674 nan 8.190 nan 0.000 0.426 207 V N 8.272 128.198 119.914 0.020 0.000 2.385 207 V HA 0.339 4.459 4.120 -0.000 0.000 0.269 207 V C -1.769 174.332 176.094 0.012 0.000 1.043 207 V CA -1.415 60.883 62.300 -0.004 0.000 0.906 207 V CB 1.413 33.213 31.823 -0.038 0.000 0.995 207 V HN 0.719 nan 8.190 nan 0.000 0.467 208 P HA 0.192 nan 4.420 nan 0.000 0.276 208 P C 1.001 178.291 177.300 -0.017 0.000 1.261 208 P CA -0.144 62.980 63.100 0.039 0.000 0.800 208 P CB 1.392 33.138 31.700 0.078 0.000 1.066 209 G N -0.055 108.736 108.800 -0.015 0.000 2.442 209 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 209 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 209 G C 0.500 175.150 174.900 -0.417 0.000 1.141 209 G CA 0.784 45.785 45.100 -0.165 0.000 0.763 209 G HN 0.638 nan 8.290 nan 0.000 0.554 210 H N -1.101 117.989 119.070 0.034 0.000 2.865 210 H HA 0.508 5.064 4.556 0.000 0.000 0.362 210 H C 0.507 175.872 175.328 0.062 0.000 1.114 210 H CA -0.089 55.998 56.048 0.064 0.000 1.208 210 H CB 1.707 31.530 29.762 0.102 0.000 1.727 210 H HN 0.542 nan 8.280 nan 0.000 0.534 211 G N 2.105 110.999 108.800 0.158 0.000 2.466 211 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.316 211 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.316 211 G C -0.902 174.036 174.900 0.064 0.000 1.270 211 G CA -0.967 44.199 45.100 0.110 0.000 0.982 211 G HN 0.559 nan 8.290 nan 0.000 0.506 212 E N -0.662 119.568 120.200 0.050 0.000 2.331 212 E HA 0.437 4.787 4.350 -0.000 0.000 0.272 212 E C 0.602 177.216 176.600 0.022 0.000 1.036 212 E CA -0.632 55.785 56.400 0.030 0.000 0.864 212 E CB 1.766 31.479 29.700 0.021 0.000 1.035 212 E HN 0.482 nan 8.360 nan 0.000 0.408 213 V N 2.349 122.269 119.914 0.010 0.000 2.763 213 V HA 0.189 4.309 4.120 -0.000 0.000 0.306 213 V C 0.862 176.961 176.094 0.008 0.000 1.059 213 V CA 0.910 63.212 62.300 0.004 0.000 1.138 213 V CB 0.880 32.694 31.823 -0.014 0.000 0.940 213 V HN 0.890 nan 8.190 nan 0.000 0.489 214 G N 3.144 111.954 108.800 0.017 0.000 3.195 214 G HA2 0.696 4.656 3.960 -0.000 0.000 0.217 214 G HA3 0.696 4.656 3.960 -0.000 0.000 0.217 214 G C -1.163 173.754 174.900 0.029 0.000 1.166 214 G CA 0.126 45.238 45.100 0.020 0.000 0.812 214 G HN 0.728 nan 8.290 nan 0.000 0.617 215 D N -1.576 118.848 120.400 0.040 0.000 2.846 215 D HA 0.238 4.878 4.640 -0.000 0.000 0.273 215 D C 1.169 177.512 176.300 0.071 0.000 1.145 215 D CA -0.669 53.363 54.000 0.053 0.000 1.091 215 D CB 0.789 41.614 40.800 0.042 0.000 1.364 215 D HN 0.408 nan 8.370 nan 0.000 0.613 216 K N -0.469 119.979 120.400 0.080 0.000 2.218 216 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 216 K C 1.852 178.499 176.600 0.079 0.000 1.046 216 K CA 1.723 58.063 56.287 0.088 0.000 0.933 216 K CB -0.912 31.639 32.500 0.084 0.000 0.728 216 K HN 0.515 nan 8.250 nan 0.000 0.454 217 G N 1.381 110.220 108.800 0.065 0.000 2.485 217 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.221 217 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.221 217 G C 1.407 176.365 174.900 0.096 0.000 1.115 217 G CA 0.678 45.817 45.100 0.065 0.000 0.751 217 G HN 0.235 nan 8.290 nan 0.000 0.567 218 L N -0.391 120.891 121.223 0.098 0.000 2.083 218 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 218 L C 2.899 179.851 176.870 0.137 0.000 1.083 218 L CA 0.676 55.595 54.840 0.133 0.000 0.752 218 L CB -0.466 41.660 42.059 0.112 0.000 0.899 218 L HN 0.233 nan 8.230 nan 0.000 0.433 219 L N -0.509 120.781 121.223 0.111 0.000 2.017 219 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 219 L C 2.528 179.437 176.870 0.065 0.000 1.073 219 L CA 1.153 56.050 54.840 0.096 0.000 0.745 219 L CB -0.477 41.642 42.059 0.099 0.000 0.894 219 L HN 0.232 nan 8.230 nan 0.000 0.432 220 L N -1.048 120.218 121.223 0.072 0.000 2.093 220 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 220 L C 2.711 179.615 176.870 0.058 0.000 1.085 220 L CA 1.187 56.058 54.840 0.053 0.000 0.755 220 L CB -0.804 41.289 42.059 0.057 0.000 0.904 220 L HN 0.345 nan 8.230 nan 0.000 0.435 221 H N 0.164 119.232 119.070 -0.003 0.000 2.353 221 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 221 H C 2.146 177.447 175.328 -0.044 0.000 1.090 221 H CA 2.104 58.143 56.048 -0.016 0.000 1.327 221 H CB -0.104 29.657 29.762 -0.002 0.000 1.383 221 H HN 0.087 nan 8.280 nan 0.000 0.508 222 T N 0.861 115.311 114.554 -0.173 0.000 2.746 222 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 222 T C 2.259 176.768 174.700 -0.318 0.000 1.039 222 T CA 1.319 63.251 62.100 -0.280 0.000 1.142 222 T CB -0.300 68.503 68.868 -0.108 0.000 0.866 222 T HN 0.243 nan 8.240 nan 0.000 0.444 223 L N 0.875 121.987 121.223 -0.186 0.000 2.083 223 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 223 L C 2.444 179.214 176.870 -0.167 0.000 1.083 223 L CA 1.123 55.869 54.840 -0.157 0.000 0.752 223 L CB -0.526 41.491 42.059 -0.070 0.000 0.899 223 L HN 0.170 nan 8.230 nan 0.000 0.433 224 D N -0.016 120.287 120.400 -0.163 0.000 2.117 224 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 224 D C 2.411 178.598 176.300 -0.188 0.000 0.982 224 D CA 1.038 54.958 54.000 -0.132 0.000 0.828 224 D CB -0.118 40.640 40.800 -0.069 0.000 0.967 224 D HN 0.254 nan 8.370 nan 0.000 0.464 225 L N 0.245 121.281 121.223 -0.312 0.000 2.127 225 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 225 L C 2.331 179.042 176.870 -0.266 0.000 1.089 225 L CA 0.674 55.332 54.840 -0.304 0.000 0.757 225 L CB -0.281 41.535 42.059 -0.405 0.000 0.899 225 L HN 0.043 nan 8.230 nan 0.000 0.434 226 L N -0.864 120.174 121.223 -0.308 0.000 2.478 226 L HA -0.047 4.293 4.340 -0.000 0.000 0.223 226 L C 1.386 178.161 176.870 -0.159 0.000 1.140 226 L CA 0.297 54.967 54.840 -0.283 0.000 0.842 226 L CB -0.244 41.603 42.059 -0.352 0.000 0.953 226 L HN 0.149 nan 8.230 nan 0.000 0.452 227 K N 0.000 120.323 120.400 -0.128 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543