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 2xk6_1_A DATA FIRST_RESID 4 DATA SEQUENCE RAEDYEVLYT IGXXXXXRCQ KIRRKSDGKI LVWKELDYGS MTEAEKQMLV DATA SEQUENCE SEVNLLRELK HPNIVRYYDR IIDRTNTTLY IVMEYCEGGD LASVITKGTK DATA SEQUENCE ERQYLDEEFV LRVMTQLTLA LKECHRRSXX XXXXXXRDLK PANVFLDGKQ DATA SEQUENCE NVKLGDXXXX XXXXXXXXXX XXXVGTPYYM SPEQMNRXXX NEKSDIWSLG DATA SEQUENCE CLLYELCALM PPFTAFSQKE LAGKIREGKF RRIPYRYSDE LNEIITRMLN DATA SEQUENCE LKDYHRPSVE EILENPLILE HHHHHH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.434 176.300 0.223 0.000 0.893 4 R CA 0.000 56.189 56.100 0.148 0.000 0.921 4 R CB 0.000 30.354 30.300 0.089 0.000 0.687 5 A N 0.090 123.008 122.820 0.163 0.000 1.940 5 A HA 0.102 4.424 4.320 0.002 0.000 0.219 5 A C 2.289 180.020 177.584 0.246 0.000 1.176 5 A CA 2.805 54.947 52.037 0.176 0.000 0.631 5 A CB -0.880 18.084 19.000 -0.060 0.000 0.814 5 A HN 1.988 nan 8.150 nan 0.000 0.446 6 E N 0.135 120.415 120.200 0.134 0.000 2.333 6 E HA -0.215 4.136 4.350 0.002 0.000 0.198 6 E C 1.360 177.975 176.600 0.025 0.000 1.007 6 E CA 1.400 57.846 56.400 0.077 0.000 0.845 6 E CB -0.822 28.904 29.700 0.043 0.000 0.766 6 E HN 0.673 nan 8.360 nan 0.000 0.507 7 D N -1.325 119.077 120.400 0.004 0.000 2.348 7 D HA 0.067 4.708 4.640 0.002 0.000 0.216 7 D C -0.403 175.603 176.300 -0.491 0.000 0.970 7 D CA 0.569 54.416 54.000 -0.255 0.000 0.889 7 D CB -0.020 40.557 40.800 -0.371 0.000 0.912 7 D HN 0.605 nan 8.370 nan 0.000 0.524 8 Y N -0.162 120.105 120.300 -0.054 0.000 2.570 8 Y HA 0.406 4.957 4.550 0.002 0.000 0.345 8 Y C 0.113 175.900 175.900 -0.189 0.000 1.014 8 Y CA -1.227 56.773 58.100 -0.168 0.000 1.063 8 Y CB 1.597 39.876 38.460 -0.301 0.000 1.272 8 Y HN -0.369 nan 8.280 nan 0.000 0.477 9 E N 1.078 121.227 120.200 -0.085 0.000 2.155 9 E HA 0.504 4.856 4.350 0.002 0.000 0.264 9 E C -1.577 174.891 176.600 -0.221 0.000 0.886 9 E CA -0.678 55.652 56.400 -0.116 0.000 0.752 9 E CB 1.236 30.883 29.700 -0.088 0.000 1.133 9 E HN 0.480 nan 8.360 nan 0.000 0.414 10 V N 6.794 126.579 119.914 -0.215 0.000 2.485 10 V HA -0.059 4.062 4.120 0.002 0.000 0.287 10 V C 1.361 177.358 176.094 -0.162 0.000 1.022 10 V CA 0.532 62.681 62.300 -0.252 0.000 1.067 10 V CB 0.482 32.254 31.823 -0.084 0.000 0.967 10 V HN 0.858 nan 8.190 nan 0.000 0.479 11 L N 5.256 126.337 121.223 -0.237 0.000 2.071 11 L HA 0.190 4.531 4.340 0.002 0.000 0.201 11 L C 0.390 177.283 176.870 0.039 0.000 1.076 11 L CA 1.034 55.792 54.840 -0.136 0.000 0.755 11 L CB -0.085 41.804 42.059 -0.284 0.000 0.915 11 L HN 0.838 nan 8.230 nan 0.000 0.445 12 Y N -4.363 115.896 120.300 -0.068 0.000 2.702 12 Y HA 0.368 4.920 4.550 0.002 0.000 0.336 12 Y C -0.705 175.198 175.900 0.005 0.000 1.203 12 Y CA -1.519 56.570 58.100 -0.018 0.000 1.072 12 Y CB 0.234 38.688 38.460 -0.010 0.000 1.327 12 Y HN -0.345 nan 8.280 nan 0.000 0.456 13 T N 2.665 117.362 114.554 0.239 0.000 2.851 13 T HA 0.387 4.739 4.350 0.002 0.000 0.298 13 T C 0.928 175.775 174.700 0.246 0.000 0.977 13 T CA -0.065 62.143 62.100 0.180 0.000 1.126 13 T CB 0.585 69.550 68.868 0.162 0.000 0.916 13 T HN 0.661 nan 8.240 nan 0.000 0.529 14 I N 1.451 122.126 120.570 0.175 0.000 2.731 14 I HA 0.330 4.501 4.170 0.002 0.000 0.235 14 I C 1.533 177.746 176.117 0.160 0.000 1.064 14 I CA 0.272 61.691 61.300 0.198 0.000 1.439 14 I CB -0.038 38.065 38.000 0.171 0.000 1.255 14 I HN 0.678 nan 8.210 nan 0.000 0.446 22 C N 3.351 122.744 119.300 0.156 0.000 2.355 22 C HA 0.576 5.037 4.460 0.002 0.000 0.332 22 C C -0.451 174.649 174.990 0.183 0.000 1.255 22 C CA -0.269 58.861 59.018 0.188 0.000 1.792 22 C CB 1.552 29.375 27.740 0.138 0.000 2.300 22 C HN 0.688 nan 8.230 nan 0.000 0.515 23 Q N 1.634 121.551 119.800 0.195 0.000 2.359 23 Q HA 0.355 4.696 4.340 0.002 0.000 0.274 23 Q C -1.017 174.853 176.000 -0.217 0.000 1.074 23 Q CA -0.653 55.158 55.803 0.013 0.000 0.810 23 Q CB 2.496 31.284 28.738 0.084 0.000 1.342 23 Q HN 0.598 nan 8.270 nan 0.000 0.427 24 K N 3.664 123.839 120.400 -0.374 0.000 2.339 24 K HA 0.388 4.709 4.320 0.002 0.000 0.286 24 K C -0.549 175.699 176.600 -0.586 0.000 1.050 24 K CA -0.060 55.901 56.287 -0.544 0.000 0.956 24 K CB 0.362 32.347 32.500 -0.857 0.000 0.990 24 K HN 0.610 nan 8.250 nan 0.000 0.475 25 I N 0.378 120.612 120.570 -0.561 0.000 3.042 25 I HA 0.563 4.734 4.170 0.002 0.000 0.310 25 I C -1.204 174.699 176.117 -0.357 0.000 1.117 25 I CA -1.285 59.682 61.300 -0.555 0.000 1.003 25 I CB 2.154 39.620 38.000 -0.890 0.000 1.228 25 I HN 0.559 nan 8.210 nan 0.000 0.443 26 R N 3.321 123.671 120.500 -0.250 0.000 2.439 26 R HA 0.442 4.783 4.340 0.002 0.000 0.310 26 R C -0.830 175.420 176.300 -0.084 0.000 0.955 26 R CA -0.773 55.233 56.100 -0.157 0.000 0.853 26 R CB 1.756 31.965 30.300 -0.151 0.000 1.171 26 R HN 0.863 nan 8.270 nan 0.000 0.449 27 R N 3.677 124.141 120.500 -0.061 0.000 2.401 27 R HA 0.039 4.380 4.340 0.002 0.000 0.299 27 R C 0.510 176.685 176.300 -0.208 0.000 1.064 27 R CA 0.259 56.246 56.100 -0.189 0.000 1.000 27 R CB 0.772 30.973 30.300 -0.164 0.000 0.973 27 R HN 0.666 nan 8.270 nan 0.000 0.438 28 K N 1.346 121.589 120.400 -0.261 0.000 2.097 28 K HA -0.131 4.190 4.320 0.002 0.000 0.205 28 K C 1.992 178.505 176.600 -0.145 0.000 1.050 28 K CA 1.793 57.976 56.287 -0.175 0.000 0.938 28 K CB 0.079 32.481 32.500 -0.163 0.000 0.718 28 K HN 0.745 nan 8.250 nan 0.000 0.442 29 S N 1.674 117.273 115.700 -0.168 0.000 2.383 29 S HA -0.171 4.300 4.470 0.002 0.000 0.229 29 S C 1.332 175.876 174.600 -0.094 0.000 1.030 29 S CA 1.821 59.948 58.200 -0.122 0.000 1.002 29 S CB -0.206 62.918 63.200 -0.127 0.000 0.829 29 S HN 0.436 nan 8.310 nan 0.000 0.467 30 D N -1.565 118.775 120.400 -0.100 0.000 2.525 30 D HA 0.248 4.889 4.640 0.002 0.000 0.231 30 D C 1.182 177.438 176.300 -0.073 0.000 1.216 30 D CA 0.417 54.371 54.000 -0.076 0.000 0.813 30 D CB -0.418 40.341 40.800 -0.069 0.000 1.108 30 D HN 0.658 nan 8.370 nan 0.000 0.524 31 G N 1.407 110.154 108.800 -0.089 0.000 2.160 31 G HA2 -0.352 3.609 3.960 0.002 0.000 0.251 31 G HA3 -0.352 3.609 3.960 0.002 0.000 0.251 31 G C 0.109 174.959 174.900 -0.084 0.000 1.008 31 G CA 0.358 45.408 45.100 -0.084 0.000 0.724 31 G HN 0.605 nan 8.290 nan 0.000 0.514 32 K N 0.409 120.755 120.400 -0.090 0.000 2.350 32 K HA 0.416 4.737 4.320 0.002 0.000 0.279 32 K C 0.833 177.371 176.600 -0.104 0.000 1.027 32 K CA -0.693 55.541 56.287 -0.088 0.000 0.969 32 K CB 0.177 32.615 32.500 -0.103 0.000 0.954 32 K HN 0.069 nan 8.250 nan 0.000 0.474 33 I N 6.837 127.345 120.570 -0.104 0.000 2.352 33 I HA 0.183 4.354 4.170 0.002 0.000 0.290 33 I C 0.203 176.242 176.117 -0.130 0.000 1.036 33 I CA -0.003 61.196 61.300 -0.169 0.000 1.336 33 I CB 0.013 37.884 38.000 -0.214 0.000 1.407 33 I HN 0.645 nan 8.210 nan 0.000 0.497 34 L N 6.476 127.591 121.223 -0.179 0.000 2.251 34 L HA 0.763 5.104 4.340 0.002 0.000 0.244 34 L C -0.358 176.424 176.870 -0.145 0.000 1.095 34 L CA -1.045 53.737 54.840 -0.097 0.000 0.910 34 L CB 2.180 44.169 42.059 -0.118 0.000 1.516 34 L HN 0.394 nan 8.230 nan 0.000 0.429 35 V N -2.115 117.769 119.914 -0.051 0.000 3.040 35 V HA 0.771 4.892 4.120 0.002 0.000 0.312 35 V C -2.085 174.028 176.094 0.033 0.000 1.115 35 V CA -0.386 61.870 62.300 -0.073 0.000 0.998 35 V CB 2.213 34.066 31.823 0.049 0.000 1.042 35 V HN 0.818 nan 8.190 nan 0.000 0.433 36 W N 1.989 123.266 121.300 -0.039 0.000 2.950 36 W HA 0.807 5.468 4.660 0.001 0.000 0.340 36 W C -1.100 175.460 176.519 0.068 0.000 1.139 36 W CA -2.201 55.151 57.345 0.012 0.000 1.188 36 W CB 1.405 30.854 29.460 -0.019 0.000 1.426 36 W HN 0.870 nan 8.180 nan 0.000 0.531 37 K N 2.103 122.709 120.400 0.344 0.000 2.235 37 K HA 0.299 4.620 4.320 0.002 0.000 0.266 37 K C -0.336 176.268 176.600 0.008 0.000 0.980 37 K CA -0.277 56.118 56.287 0.179 0.000 0.849 37 K CB 1.189 33.766 32.500 0.128 0.000 1.098 37 K HN 0.615 nan 8.250 nan 0.000 0.445 38 E N 2.446 122.614 120.200 -0.053 0.000 2.331 38 E HA 0.366 4.717 4.350 0.002 0.000 0.272 38 E C -0.827 175.646 176.600 -0.212 0.000 1.036 38 E CA -0.300 55.927 56.400 -0.287 0.000 0.864 38 E CB 1.387 30.961 29.700 -0.209 0.000 1.035 38 E HN 0.441 nan 8.360 nan 0.000 0.408 39 L N 2.276 123.324 121.223 -0.291 0.000 2.568 39 L HA 0.251 4.592 4.340 0.002 0.000 0.262 39 L C -0.576 176.205 176.870 -0.148 0.000 0.980 39 L CA -1.121 53.627 54.840 -0.153 0.000 0.882 39 L CB 1.516 43.524 42.059 -0.084 0.000 1.198 39 L HN 0.476 nan 8.230 nan 0.000 0.425 40 D N 1.775 122.076 120.400 -0.165 0.000 2.338 40 D HA 0.204 4.845 4.640 0.002 0.000 0.255 40 D C 0.675 176.883 176.300 -0.154 0.000 1.237 40 D CA 0.291 54.152 54.000 -0.231 0.000 0.883 40 D CB 0.919 41.599 40.800 -0.200 0.000 1.087 40 D HN 0.714 nan 8.370 nan 0.000 0.485 41 Y N 1.623 121.861 120.300 -0.104 0.000 2.485 41 Y HA 0.404 4.956 4.550 0.003 0.000 0.260 41 Y C 1.835 177.700 175.900 -0.058 0.000 1.173 41 Y CA -0.377 57.677 58.100 -0.077 0.000 1.252 41 Y CB -0.127 38.286 38.460 -0.078 0.000 1.123 41 Y HN 0.279 nan 8.280 nan 0.000 0.524 42 G N 0.327 108.920 108.800 -0.345 0.000 2.485 42 G HA2 -0.296 3.665 3.960 0.002 0.000 0.221 42 G HA3 -0.296 3.665 3.960 0.002 0.000 0.221 42 G C 1.567 176.432 174.900 -0.058 0.000 1.115 42 G CA 1.250 46.220 45.100 -0.217 0.000 0.751 42 G HN 0.457 nan 8.290 nan 0.000 0.567 43 S N -0.528 115.150 115.700 -0.036 0.000 2.554 43 S HA 0.402 4.873 4.470 0.002 0.000 0.226 43 S C 0.930 175.538 174.600 0.013 0.000 0.980 43 S CA -0.512 57.681 58.200 -0.012 0.000 0.939 43 S CB -0.241 62.944 63.200 -0.024 0.000 0.832 43 S HN 0.235 nan 8.310 nan 0.000 0.486 44 M N 2.648 122.274 119.600 0.043 0.000 2.274 44 M HA 0.248 4.729 4.480 0.002 0.000 0.344 44 M C 0.738 177.059 176.300 0.035 0.000 1.161 44 M CA -0.429 54.897 55.300 0.043 0.000 1.126 44 M CB 1.269 33.909 32.600 0.065 0.000 1.522 44 M HN 0.255 nan 8.290 nan 0.000 0.461 45 T N -0.944 113.621 114.554 0.018 0.000 2.813 45 T HA 0.244 4.595 4.350 0.002 0.000 0.297 45 T C 1.326 176.030 174.700 0.007 0.000 1.036 45 T CA -0.037 62.069 62.100 0.011 0.000 1.044 45 T CB 0.754 69.624 68.868 0.003 0.000 0.993 45 T HN 0.775 nan 8.240 nan 0.000 0.535 46 E N 0.677 120.878 120.200 0.002 0.000 2.085 46 E HA -0.054 4.297 4.350 0.002 0.000 0.194 46 E C 2.496 179.087 176.600 -0.015 0.000 0.994 46 E CA 1.935 58.330 56.400 -0.008 0.000 0.801 46 E CB -1.342 28.353 29.700 -0.008 0.000 0.743 46 E HN 0.967 nan 8.360 nan 0.000 0.453 47 A N 0.891 123.704 122.820 -0.012 0.000 1.902 47 A HA -0.206 4.115 4.320 0.002 0.000 0.217 47 A C 2.199 179.773 177.584 -0.017 0.000 1.181 47 A CA 1.838 53.867 52.037 -0.014 0.000 0.623 47 A CB -0.327 18.667 19.000 -0.011 0.000 0.818 47 A HN 0.596 nan 8.150 nan 0.000 0.443 48 E N -0.366 119.826 120.200 -0.013 0.000 2.208 48 E HA -0.118 4.233 4.350 0.002 0.000 0.193 48 E C 1.948 178.534 176.600 -0.024 0.000 0.988 48 E CA 0.996 57.388 56.400 -0.014 0.000 0.828 48 E CB -0.069 29.628 29.700 -0.004 0.000 0.763 48 E HN 0.574 nan 8.360 nan 0.000 0.478 49 K N 0.520 120.902 120.400 -0.030 0.000 2.116 49 K HA -0.145 4.176 4.320 0.002 0.000 0.203 49 K C 2.217 178.774 176.600 -0.072 0.000 1.052 49 K CA 0.859 57.109 56.287 -0.063 0.000 0.952 49 K CB 0.026 32.479 32.500 -0.079 0.000 0.729 49 K HN -0.065 nan 8.250 nan 0.000 0.446 50 Q N 1.212 120.981 119.800 -0.052 0.000 2.096 50 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 50 Q C 2.250 178.222 176.000 -0.046 0.000 0.982 50 Q CA 2.586 58.361 55.803 -0.048 0.000 0.850 50 Q CB -0.394 28.323 28.738 -0.035 0.000 0.901 50 Q HN 0.278 nan 8.270 nan 0.000 0.422 51 M N -0.483 119.094 119.600 -0.039 0.000 2.213 51 M HA 0.001 4.483 4.480 0.002 0.000 0.263 51 M C 2.066 178.338 176.300 -0.046 0.000 1.062 51 M CA 1.926 57.203 55.300 -0.037 0.000 1.105 51 M CB -1.477 31.105 32.600 -0.029 0.000 1.385 51 M HN 0.420 nan 8.290 nan 0.000 0.417 52 L N 0.014 121.205 121.223 -0.055 0.000 2.093 52 L HA -0.029 4.312 4.340 0.002 0.000 0.208 52 L C 2.471 179.294 176.870 -0.078 0.000 1.085 52 L CA 1.620 56.420 54.840 -0.066 0.000 0.755 52 L CB -0.526 41.489 42.059 -0.074 0.000 0.904 52 L HN 0.279 nan 8.230 nan 0.000 0.435 53 V N -0.526 119.340 119.914 -0.080 0.000 2.427 53 V HA -0.233 3.888 4.120 0.002 0.000 0.248 53 V C 2.673 178.731 176.094 -0.060 0.000 1.051 53 V CA 1.668 63.922 62.300 -0.076 0.000 1.048 53 V CB -0.540 31.238 31.823 -0.076 0.000 0.666 53 V HN 0.747 nan 8.190 nan 0.000 0.456 54 S N -0.542 115.127 115.700 -0.052 0.000 2.406 54 S HA -0.179 4.292 4.470 0.002 0.000 0.228 54 S C 1.756 176.326 174.600 -0.049 0.000 1.020 54 S CA 1.382 59.556 58.200 -0.044 0.000 0.965 54 S CB -0.334 62.845 63.200 -0.036 0.000 0.798 54 S HN 0.710 nan 8.310 nan 0.000 0.488 55 E N 0.885 121.050 120.200 -0.059 0.000 2.046 55 E HA -0.015 4.336 4.350 0.002 0.000 0.190 55 E C 2.136 178.678 176.600 -0.098 0.000 0.982 55 E CA 1.069 57.426 56.400 -0.071 0.000 0.800 55 E CB -0.277 29.381 29.700 -0.070 0.000 0.756 55 E HN 0.354 nan 8.360 nan 0.000 0.449 56 V N 1.950 121.805 119.914 -0.098 0.000 2.407 56 V HA -0.286 3.835 4.120 0.002 0.000 0.248 56 V C 1.759 177.800 176.094 -0.088 0.000 1.055 56 V CA 1.823 64.056 62.300 -0.111 0.000 1.049 56 V CB -0.596 31.175 31.823 -0.087 0.000 0.662 56 V HN 0.306 nan 8.190 nan 0.000 0.455 57 N N -0.364 118.299 118.700 -0.062 0.000 2.309 57 N HA -0.132 4.609 4.740 0.002 0.000 0.182 57 N C 1.800 177.286 175.510 -0.040 0.000 1.018 57 N CA 0.800 53.826 53.050 -0.040 0.000 0.876 57 N CB -0.084 38.385 38.487 -0.031 0.000 0.972 57 N HN 0.332 nan 8.380 nan 0.000 0.434 58 L N 0.678 121.868 121.223 -0.054 0.000 2.017 58 L HA -0.146 4.196 4.340 0.002 0.000 0.208 58 L C 1.731 178.567 176.870 -0.057 0.000 1.073 58 L CA 1.152 55.964 54.840 -0.048 0.000 0.745 58 L CB -0.133 41.894 42.059 -0.054 0.000 0.894 58 L HN 0.117 nan 8.230 nan 0.000 0.432 59 L N -0.234 120.920 121.223 -0.115 0.000 2.141 59 L HA -0.149 4.192 4.340 0.002 0.000 0.209 59 L C 3.094 179.944 176.870 -0.033 0.000 1.094 59 L CA 2.125 56.863 54.840 -0.170 0.000 0.763 59 L CB -1.485 40.273 42.059 -0.502 0.000 0.908 59 L HN 0.260 nan 8.230 nan 0.000 0.437 60 R N 0.192 120.680 120.500 -0.020 0.000 2.148 60 R HA -0.057 4.284 4.340 0.002 0.000 0.227 60 R C 2.155 178.473 176.300 0.030 0.000 1.103 60 R CA 1.653 57.771 56.100 0.029 0.000 0.983 60 R CB -1.776 28.538 30.300 0.022 0.000 0.874 60 R HN 0.545 nan 8.270 nan 0.000 0.451 61 E N 1.329 121.540 120.200 0.017 0.000 2.006 61 E HA 0.146 4.497 4.350 0.002 0.000 0.192 61 E C 1.289 177.908 176.600 0.032 0.000 0.993 61 E CA 0.913 57.325 56.400 0.020 0.000 0.808 61 E CB -0.991 28.715 29.700 0.011 0.000 0.764 61 E HN 0.852 nan 8.360 nan 0.000 0.449 62 L N 0.766 122.014 121.223 0.041 0.000 2.597 62 L HA 0.360 4.701 4.340 0.002 0.000 0.271 62 L C -0.194 176.716 176.870 0.067 0.000 1.157 62 L CA -0.048 54.825 54.840 0.056 0.000 0.928 62 L CB -0.224 41.869 42.059 0.056 0.000 1.216 62 L HN 0.097 nan 8.230 nan 0.000 0.481 63 K N 3.840 124.277 120.400 0.062 0.000 2.413 63 K HA 0.597 4.918 4.320 0.002 0.000 0.257 63 K C -0.986 175.670 176.600 0.093 0.000 0.946 63 K CA -0.680 55.633 56.287 0.044 0.000 0.823 63 K CB 1.619 34.125 32.500 0.011 0.000 1.109 63 K HN 0.674 nan 8.250 nan 0.000 0.427 64 H N 2.847 121.888 119.070 -0.047 0.000 3.112 64 H HA 0.123 4.680 4.556 0.001 0.000 0.347 64 H C -2.507 172.755 175.328 -0.110 0.000 1.188 64 H CA -1.507 54.500 56.048 -0.068 0.000 1.240 64 H CB 2.377 32.108 29.762 -0.052 0.000 1.920 64 H HN 0.248 nan 8.280 nan 0.000 0.535 65 P HA -0.030 nan 4.420 nan 0.000 0.219 65 P C 0.120 177.353 177.300 -0.111 0.000 1.146 65 P CA 1.272 64.159 63.100 -0.354 0.000 0.808 65 P CB 0.299 31.370 31.700 -1.048 0.000 0.779 66 N N -1.041 117.751 118.700 0.154 0.000 2.279 66 N HA 0.220 4.961 4.740 0.002 0.000 0.226 66 N C -0.235 175.330 175.510 0.091 0.000 1.126 66 N CA -0.079 53.047 53.050 0.125 0.000 0.846 66 N CB 0.157 38.720 38.487 0.127 0.000 1.050 66 N HN 0.130 nan 8.380 nan 0.000 0.502 67 I N 0.913 121.537 120.570 0.091 0.000 2.466 67 I HA 0.223 4.394 4.170 0.002 0.000 0.289 67 I C -0.136 175.969 176.117 -0.020 0.000 1.026 67 I CA -1.144 60.184 61.300 0.045 0.000 1.078 67 I CB 2.209 40.240 38.000 0.051 0.000 1.249 67 I HN -0.230 nan 8.210 nan 0.000 0.429 68 V N 5.561 125.438 119.914 -0.062 0.000 2.583 68 V HA -0.116 4.005 4.120 0.002 0.000 0.302 68 V C 0.702 176.512 176.094 -0.474 0.000 1.033 68 V CA 0.371 62.514 62.300 -0.261 0.000 1.194 68 V CB -0.147 31.455 31.823 -0.368 0.000 0.879 68 V HN 0.655 nan 8.190 nan 0.000 0.482 69 R N 5.017 125.262 120.500 -0.426 0.000 2.347 69 R HA 0.240 4.581 4.340 0.002 0.000 0.304 69 R C -1.149 174.744 176.300 -0.678 0.000 1.072 69 R CA 0.043 55.854 56.100 -0.481 0.000 0.980 69 R CB 0.208 30.213 30.300 -0.493 0.000 0.986 69 R HN 0.565 nan 8.270 nan 0.000 0.448 70 Y N 4.966 125.126 120.300 -0.233 0.000 2.353 70 Y HA 0.209 4.760 4.550 0.002 0.000 0.340 70 Y C 0.090 175.896 175.900 -0.158 0.000 0.972 70 Y CA -0.321 57.702 58.100 -0.129 0.000 1.157 70 Y CB 0.985 39.418 38.460 -0.044 0.000 1.157 70 Y HN 0.660 nan 8.280 nan 0.000 0.495 71 Y N 0.211 120.600 120.300 0.147 0.000 2.301 71 Y HA 0.044 4.597 4.550 0.004 0.000 0.295 71 Y C 0.745 176.719 175.900 0.123 0.000 1.119 71 Y CA 0.760 58.928 58.100 0.113 0.000 1.162 71 Y CB 0.685 39.202 38.460 0.095 0.000 1.046 71 Y HN 0.483 nan 8.280 nan 0.000 0.538 72 D N -1.630 118.946 120.400 0.293 0.000 2.622 72 D HA 0.299 4.941 4.640 0.002 0.000 0.255 72 D C -1.443 174.959 176.300 0.170 0.000 1.246 72 D CA -0.589 53.539 54.000 0.214 0.000 0.795 72 D CB 1.385 42.327 40.800 0.236 0.000 1.369 72 D HN -0.127 nan 8.370 nan 0.000 0.425 73 R N 0.863 121.441 120.500 0.129 0.000 2.532 73 R HA 0.813 5.154 4.340 0.002 0.000 0.297 73 R C -0.727 175.635 176.300 0.104 0.000 0.984 73 R CA -0.819 55.340 56.100 0.098 0.000 0.884 73 R CB -0.129 30.199 30.300 0.047 0.000 1.182 73 R HN 0.443 nan 8.270 nan 0.000 0.442 74 I N 3.379 124.023 120.570 0.123 0.000 2.389 74 I HA 0.454 4.625 4.170 0.002 0.000 0.288 74 I C -0.574 175.630 176.117 0.146 0.000 0.999 74 I CA -1.356 60.031 61.300 0.144 0.000 1.129 74 I CB 1.837 39.932 38.000 0.160 0.000 1.288 74 I HN 0.575 nan 8.210 nan 0.000 0.444 75 I N 5.803 126.436 120.570 0.105 0.000 2.342 75 I HA 0.190 4.361 4.170 0.002 0.000 0.291 75 I C 0.225 176.426 176.117 0.139 0.000 1.010 75 I CA 0.149 61.507 61.300 0.097 0.000 1.308 75 I CB 0.654 38.674 38.000 0.033 0.000 1.400 75 I HN 0.460 nan 8.210 nan 0.000 0.488 76 D N 6.262 126.764 120.400 0.169 0.000 2.432 76 D HA 0.261 4.902 4.640 0.002 0.000 0.265 76 D C 1.207 177.583 176.300 0.125 0.000 1.160 76 D CA -0.257 53.830 54.000 0.145 0.000 0.911 76 D CB 0.778 41.688 40.800 0.184 0.000 1.052 76 D HN 0.614 nan 8.370 nan 0.000 0.508 77 R N 1.702 122.286 120.500 0.140 0.000 2.293 77 R HA -0.087 4.254 4.340 0.002 0.000 0.219 77 R C 1.809 178.139 176.300 0.051 0.000 1.091 77 R CA 1.672 57.862 56.100 0.151 0.000 1.004 77 R CB -1.242 29.134 30.300 0.127 0.000 0.865 77 R HN 0.395 nan 8.270 nan 0.000 0.469 78 T N 0.255 114.829 114.554 0.034 0.000 2.588 78 T HA -0.109 4.242 4.350 0.002 0.000 0.261 78 T C 2.241 176.920 174.700 -0.035 0.000 1.069 78 T CA 1.902 64.007 62.100 0.008 0.000 1.172 78 T CB -0.584 68.297 68.868 0.022 0.000 0.863 78 T HN 0.796 nan 8.240 nan 0.000 0.408 79 N N 1.163 119.833 118.700 -0.050 0.000 2.370 79 N HA 0.173 4.914 4.740 0.002 0.000 0.198 79 N C 0.967 176.337 175.510 -0.233 0.000 1.156 79 N CA 0.992 53.979 53.050 -0.104 0.000 0.839 79 N CB -0.877 37.569 38.487 -0.068 0.000 0.989 79 N HN 0.643 nan 8.380 nan 0.000 0.468 80 T N -3.275 111.105 114.554 -0.291 0.000 3.795 80 T HA -0.186 4.165 4.350 0.002 0.000 0.370 80 T C -0.052 174.062 174.700 -0.977 0.000 0.761 80 T CA 1.051 62.689 62.100 -0.770 0.000 1.923 80 T CB -2.824 65.547 68.868 -0.828 0.000 1.795 80 T HN 0.468 nan 8.240 nan 0.000 0.762 81 T N 1.969 116.281 114.554 -0.403 0.000 2.807 81 T HA 0.669 5.021 4.350 0.002 0.000 0.279 81 T C -0.273 174.296 174.700 -0.219 0.000 0.993 81 T CA -0.865 61.010 62.100 -0.375 0.000 0.970 81 T CB 1.642 70.209 68.868 -0.502 0.000 0.950 81 T HN 0.546 nan 8.240 nan 0.000 0.441 82 L N 4.148 125.255 121.223 -0.195 0.000 2.295 82 L HA 0.597 4.938 4.340 0.002 0.000 0.285 82 L C -1.672 174.909 176.870 -0.481 0.000 1.035 82 L CA -0.591 54.141 54.840 -0.180 0.000 0.806 82 L CB 0.489 42.529 42.059 -0.032 0.000 1.214 82 L HN 0.604 nan 8.230 nan 0.000 0.426 83 Y N 5.510 125.690 120.300 -0.200 0.000 2.328 83 Y HA 0.543 5.094 4.550 0.001 0.000 0.337 83 Y C -0.423 175.414 175.900 -0.105 0.000 0.966 83 Y CA -0.641 57.270 58.100 -0.315 0.000 1.136 83 Y CB 1.326 39.403 38.460 -0.638 0.000 1.170 83 Y HN 0.401 nan 8.280 nan 0.000 0.470 84 I N 4.393 125.024 120.570 0.101 0.000 2.297 84 I HA 0.227 4.398 4.170 0.002 0.000 0.291 84 I C -0.410 175.860 176.117 0.256 0.000 1.033 84 I CA -0.383 61.010 61.300 0.156 0.000 1.253 84 I CB 0.770 38.840 38.000 0.118 0.000 1.396 84 I HN 0.279 nan 8.210 nan 0.000 0.476 85 V N 7.993 128.055 119.914 0.246 0.000 2.498 85 V HA 0.562 4.683 4.120 0.002 0.000 0.279 85 V C 0.319 176.586 176.094 0.289 0.000 1.048 85 V CA -0.328 62.107 62.300 0.225 0.000 0.967 85 V CB 1.028 32.905 31.823 0.089 0.000 0.988 85 V HN 0.817 nan 8.190 nan 0.000 0.473 86 M N 2.099 121.845 119.600 0.243 0.000 2.755 86 M HA 0.654 5.135 4.480 0.002 0.000 0.273 86 M C -0.435 176.008 176.300 0.240 0.000 1.278 86 M CA -0.859 54.570 55.300 0.215 0.000 0.819 86 M CB 1.953 34.529 32.600 -0.040 0.000 1.694 86 M HN 0.485 nan 8.290 nan 0.000 0.460 87 E N 1.080 121.412 120.200 0.219 0.000 2.481 87 E HA -0.058 4.293 4.350 0.002 0.000 0.263 87 E C -1.816 174.850 176.600 0.110 0.000 0.992 87 E CA 0.164 56.697 56.400 0.222 0.000 0.938 87 E CB 0.528 30.262 29.700 0.057 0.000 0.933 87 E HN 0.540 nan 8.360 nan 0.000 0.453 88 Y N 4.386 124.688 120.300 0.003 0.000 2.327 88 Y HA 0.275 4.826 4.550 0.002 0.000 0.336 88 Y C -0.881 175.017 175.900 -0.003 0.000 1.035 88 Y CA -1.104 56.978 58.100 -0.031 0.000 1.165 88 Y CB 0.740 39.175 38.460 -0.041 0.000 1.181 88 Y HN 0.428 nan 8.280 nan 0.000 0.494 89 C N 7.722 126.691 119.300 -0.551 0.000 2.250 89 C HA 0.175 4.636 4.460 0.002 0.000 0.319 89 C C 1.338 175.935 174.990 -0.656 0.000 1.124 89 C CA -0.493 58.267 59.018 -0.431 0.000 1.527 89 C CB -1.045 26.611 27.740 -0.140 0.000 2.001 89 C HN 0.995 nan 8.230 nan 0.000 0.435 90 E N 1.511 121.286 120.200 -0.707 0.000 2.265 90 E HA -0.114 4.237 4.350 0.002 0.000 0.196 90 E C 1.775 178.291 176.600 -0.140 0.000 0.996 90 E CA 1.465 57.568 56.400 -0.495 0.000 0.832 90 E CB 0.016 29.663 29.700 -0.088 0.000 0.756 90 E HN 0.762 nan 8.360 nan 0.000 0.491 91 G N 0.611 109.364 108.800 -0.077 0.000 2.813 91 G HA2 0.286 4.248 3.960 0.002 0.000 0.209 91 G HA3 0.286 4.248 3.960 0.002 0.000 0.209 91 G C 0.850 175.773 174.900 0.038 0.000 1.150 91 G CA 0.132 45.236 45.100 0.007 0.000 0.785 91 G HN 0.633 nan 8.290 nan 0.000 0.535 92 G N 0.695 109.523 108.800 0.046 0.000 2.645 92 G HA2 -0.207 3.754 3.960 0.002 0.000 0.239 92 G HA3 -0.207 3.754 3.960 0.002 0.000 0.239 92 G C -0.169 174.842 174.900 0.184 0.000 1.331 92 G CA 0.007 45.188 45.100 0.136 0.000 0.890 92 G HN 0.747 nan 8.290 nan 0.000 0.572 93 D N -0.526 119.946 120.400 0.119 0.000 2.340 93 D HA 0.403 5.044 4.640 0.002 0.000 0.251 93 D C 1.472 177.713 176.300 -0.098 0.000 1.080 93 D CA -0.640 53.279 54.000 -0.135 0.000 0.971 93 D CB 1.703 42.375 40.800 -0.212 0.000 1.137 93 D HN 0.415 nan 8.370 nan 0.000 0.475 94 L N 1.357 122.479 121.223 -0.168 0.000 2.217 94 L HA 0.038 4.379 4.340 0.002 0.000 0.211 94 L C 2.400 179.252 176.870 -0.029 0.000 1.107 94 L CA 1.504 56.317 54.840 -0.046 0.000 0.783 94 L CB -0.996 41.030 42.059 -0.055 0.000 0.919 94 L HN 0.679 nan 8.230 nan 0.000 0.442 95 A N -1.616 121.164 122.820 -0.067 0.000 1.933 95 A HA -0.173 4.148 4.320 0.002 0.000 0.218 95 A C 2.381 179.956 177.584 -0.013 0.000 1.175 95 A CA 1.951 53.965 52.037 -0.038 0.000 0.628 95 A CB -0.672 18.298 19.000 -0.049 0.000 0.814 95 A HN 0.480 nan 8.150 nan 0.000 0.444 96 S N -0.497 115.198 115.700 -0.008 0.000 2.406 96 S HA -0.075 4.396 4.470 0.002 0.000 0.228 96 S C 1.824 176.424 174.600 0.001 0.000 1.020 96 S CA 1.156 59.359 58.200 0.006 0.000 0.965 96 S CB -0.333 62.879 63.200 0.021 0.000 0.798 96 S HN 0.332 nan 8.310 nan 0.000 0.488 97 V N 2.247 122.162 119.914 0.000 0.000 2.343 97 V HA -0.157 3.964 4.120 0.002 0.000 0.247 97 V C 2.057 178.149 176.094 -0.003 0.000 1.051 97 V CA 1.495 63.787 62.300 -0.013 0.000 1.036 97 V CB -0.609 31.213 31.823 -0.003 0.000 0.654 97 V HN 0.457 nan 8.190 nan 0.000 0.451 98 I N -0.330 120.250 120.570 0.016 0.000 2.252 98 I HA -0.217 3.954 4.170 0.002 0.000 0.245 98 I C 2.551 178.671 176.117 0.006 0.000 1.102 98 I CA 1.751 63.063 61.300 0.021 0.000 1.385 98 I CB -0.614 37.399 38.000 0.022 0.000 1.064 98 I HN 0.308 nan 8.210 nan 0.000 0.414 99 T N 0.652 115.205 114.554 -0.001 0.000 2.684 99 T HA -0.257 4.094 4.350 0.002 0.000 0.267 99 T C 1.937 176.631 174.700 -0.010 0.000 1.036 99 T CA 1.642 63.740 62.100 -0.004 0.000 1.148 99 T CB -0.234 68.635 68.868 0.000 0.000 0.863 99 T HN 0.302 nan 8.240 nan 0.000 0.436 100 K N 0.605 120.997 120.400 -0.012 0.000 2.074 100 K HA -0.132 4.189 4.320 0.002 0.000 0.209 100 K C 2.474 179.055 176.600 -0.032 0.000 1.048 100 K CA 1.694 57.968 56.287 -0.021 0.000 0.926 100 K CB -0.620 31.864 32.500 -0.026 0.000 0.713 100 K HN 0.371 nan 8.250 nan 0.000 0.444 101 G N -0.203 108.579 108.800 -0.029 0.000 2.402 101 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 101 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 101 G C 1.413 176.276 174.900 -0.062 0.000 1.162 101 G CA 1.233 46.309 45.100 -0.040 0.000 0.777 101 G HN 0.350 nan 8.290 nan 0.000 0.539 102 T N 0.906 115.438 114.554 -0.037 0.000 2.746 102 T HA -0.066 4.286 4.350 0.002 0.000 0.267 102 T C 2.448 177.119 174.700 -0.050 0.000 1.039 102 T CA 1.322 63.397 62.100 -0.041 0.000 1.142 102 T CB -0.060 68.798 68.868 -0.017 0.000 0.866 102 T HN 0.146 nan 8.240 nan 0.000 0.444 103 K N 1.317 121.695 120.400 -0.038 0.000 2.044 103 K HA 0.058 4.379 4.320 0.002 0.000 0.204 103 K C 2.586 179.159 176.600 -0.046 0.000 1.049 103 K CA 1.521 57.788 56.287 -0.033 0.000 0.945 103 K CB -0.770 31.718 32.500 -0.021 0.000 0.724 103 K HN 0.533 nan 8.250 nan 0.000 0.440 104 E N 0.945 121.114 120.200 -0.052 0.000 2.516 104 E HA -0.004 4.347 4.350 0.002 0.000 0.199 104 E C 0.802 177.350 176.600 -0.086 0.000 1.069 104 E CA 1.086 57.451 56.400 -0.058 0.000 0.876 104 E CB -1.058 28.610 29.700 -0.053 0.000 0.843 104 E HN 0.396 nan 8.360 nan 0.000 0.530 105 R N -0.470 119.961 120.500 -0.115 0.000 3.264 105 R HA -0.125 4.216 4.340 0.002 0.000 0.251 105 R C 0.269 176.428 176.300 -0.236 0.000 0.971 105 R CA 1.566 57.557 56.100 -0.183 0.000 0.658 105 R CB -3.061 27.155 30.300 -0.140 0.000 1.095 105 R HN 0.846 nan 8.270 nan 0.000 0.443 106 Q N -0.184 119.480 119.800 -0.227 0.000 2.294 106 Q HA 0.619 4.960 4.340 0.002 0.000 0.264 106 Q C -0.879 175.047 176.000 -0.124 0.000 0.992 106 Q CA -0.726 54.971 55.803 -0.177 0.000 0.747 106 Q CB 1.009 29.694 28.738 -0.088 0.000 1.262 106 Q HN 0.548 nan 8.270 nan 0.000 0.452 107 Y N 2.700 123.001 120.300 0.002 0.000 2.397 107 Y HA 0.223 4.774 4.550 0.002 0.000 0.335 107 Y C 0.392 176.325 175.900 0.054 0.000 1.213 107 Y CA -0.579 57.548 58.100 0.044 0.000 1.391 107 Y CB 0.773 39.255 38.460 0.036 0.000 1.293 107 Y HN 0.452 nan 8.280 nan 0.000 0.557 108 L N 2.972 124.385 121.223 0.317 0.000 2.417 108 L HA 0.087 4.429 4.340 0.002 0.000 0.268 108 L C -0.007 177.033 176.870 0.284 0.000 1.158 108 L CA -0.594 54.378 54.840 0.220 0.000 0.819 108 L CB 0.177 42.381 42.059 0.242 0.000 1.112 108 L HN 0.574 nan 8.230 nan 0.000 0.458 109 D N 1.393 121.914 120.400 0.202 0.000 2.472 109 D HA -0.085 4.556 4.640 0.002 0.000 0.237 109 D C 0.929 177.411 176.300 0.303 0.000 1.141 109 D CA 0.250 54.371 54.000 0.203 0.000 0.875 109 D CB 0.949 41.846 40.800 0.161 0.000 1.192 109 D HN 0.589 nan 8.370 nan 0.000 0.450 110 E N 1.542 121.905 120.200 0.272 0.000 2.118 110 E HA -0.225 4.126 4.350 0.002 0.000 0.195 110 E C 1.152 177.847 176.600 0.159 0.000 0.992 110 E CA 1.077 57.636 56.400 0.266 0.000 0.804 110 E CB 0.268 30.102 29.700 0.224 0.000 0.741 110 E HN 0.330 nan 8.360 nan 0.000 0.458 111 E N -0.022 120.296 120.200 0.197 0.000 2.097 111 E HA -0.212 4.139 4.350 0.002 0.000 0.196 111 E C 1.820 178.544 176.600 0.207 0.000 1.000 111 E CA 1.024 57.566 56.400 0.238 0.000 0.804 111 E CB -0.394 29.471 29.700 0.275 0.000 0.740 111 E HN 0.381 nan 8.360 nan 0.000 0.454 112 F N 1.145 121.142 119.950 0.078 0.000 2.146 112 F HA -0.162 4.367 4.527 0.003 0.000 0.298 112 F C 2.226 178.016 175.800 -0.016 0.000 1.096 112 F CA 0.828 58.854 58.000 0.044 0.000 1.275 112 F CB -0.244 38.785 39.000 0.048 0.000 1.008 112 F HN -0.217 nan 8.300 nan 0.000 0.480 113 V N 0.950 120.821 119.914 -0.071 0.000 2.343 113 V HA -0.316 3.805 4.120 0.002 0.000 0.247 113 V C 2.532 178.436 176.094 -0.317 0.000 1.051 113 V CA 1.968 64.121 62.300 -0.246 0.000 1.036 113 V CB -0.804 30.907 31.823 -0.187 0.000 0.654 113 V HN 0.385 nan 8.190 nan 0.000 0.451 114 L N -0.718 120.330 121.223 -0.292 0.000 2.083 114 L HA -0.173 4.168 4.340 0.002 0.000 0.209 114 L C 2.807 179.398 176.870 -0.465 0.000 1.083 114 L CA 1.572 56.131 54.840 -0.469 0.000 0.752 114 L CB -0.578 41.005 42.059 -0.794 0.000 0.899 114 L HN 0.257 nan 8.230 nan 0.000 0.433 115 R N -0.579 119.728 120.500 -0.321 0.000 2.073 115 R HA -0.125 4.216 4.340 0.002 0.000 0.234 115 R C 2.258 178.381 176.300 -0.296 0.000 1.134 115 R CA 1.290 57.257 56.100 -0.222 0.000 0.952 115 R CB -0.479 29.755 30.300 -0.109 0.000 0.850 115 R HN 0.179 nan 8.270 nan 0.000 0.433 116 V N 1.585 121.240 119.914 -0.433 0.000 2.295 116 V HA -0.297 3.824 4.120 0.002 0.000 0.246 116 V C 2.418 178.347 176.094 -0.274 0.000 1.049 116 V CA 1.958 64.031 62.300 -0.380 0.000 1.024 116 V CB -0.432 31.102 31.823 -0.482 0.000 0.648 116 V HN 0.379 nan 8.190 nan 0.000 0.447 117 M N -0.086 119.342 119.600 -0.287 0.000 2.080 117 M HA -0.209 4.272 4.480 0.002 0.000 0.260 117 M C 2.187 178.357 176.300 -0.217 0.000 1.068 117 M CA 2.516 57.674 55.300 -0.237 0.000 1.109 117 M CB -0.413 32.040 32.600 -0.244 0.000 1.342 117 M HN 0.388 nan 8.290 nan 0.000 0.405 118 T N 0.629 115.028 114.554 -0.259 0.000 2.708 118 T HA -0.175 4.176 4.350 0.002 0.000 0.266 118 T C 1.751 176.315 174.700 -0.228 0.000 1.037 118 T CA 1.844 63.775 62.100 -0.281 0.000 1.146 118 T CB -0.277 68.346 68.868 -0.409 0.000 0.865 118 T HN 0.575 nan 8.240 nan 0.000 0.435 119 Q N 0.169 119.855 119.800 -0.189 0.000 2.187 119 Q HA 0.174 4.515 4.340 0.002 0.000 0.199 119 Q C 2.409 178.360 176.000 -0.082 0.000 0.957 119 Q CA 0.685 56.425 55.803 -0.103 0.000 0.857 119 Q CB -0.199 28.499 28.738 -0.067 0.000 0.929 119 Q HN 0.441 nan 8.270 nan 0.000 0.453 120 L N 0.138 121.294 121.223 -0.112 0.000 2.141 120 L HA -0.134 4.207 4.340 0.002 0.000 0.209 120 L C 2.212 179.014 176.870 -0.113 0.000 1.094 120 L CA 1.048 55.827 54.840 -0.103 0.000 0.763 120 L CB -0.466 41.529 42.059 -0.107 0.000 0.908 120 L HN 0.252 nan 8.230 nan 0.000 0.437 121 T N 0.304 114.789 114.554 -0.115 0.000 2.821 121 T HA -0.128 4.223 4.350 0.002 0.000 0.267 121 T C 1.983 176.623 174.700 -0.099 0.000 1.046 121 T CA 1.083 63.120 62.100 -0.104 0.000 1.139 121 T CB -0.153 68.660 68.868 -0.092 0.000 0.871 121 T HN 0.184 nan 8.240 nan 0.000 0.454 122 L N 0.726 121.907 121.223 -0.070 0.000 2.093 122 L HA -0.042 4.299 4.340 0.002 0.000 0.208 122 L C 3.010 179.781 176.870 -0.166 0.000 1.085 122 L CA 1.088 55.913 54.840 -0.024 0.000 0.755 122 L CB -0.635 41.488 42.059 0.106 0.000 0.904 122 L HN 0.224 nan 8.230 nan 0.000 0.435 123 A N 0.202 122.903 122.820 -0.198 0.000 1.877 123 A HA -0.176 4.145 4.320 0.002 0.000 0.216 123 A C 2.262 179.659 177.584 -0.313 0.000 1.186 123 A CA 1.471 53.313 52.037 -0.325 0.000 0.620 123 A CB -0.727 18.169 19.000 -0.173 0.000 0.822 123 A HN 0.346 nan 8.150 nan 0.000 0.443 124 L N -0.641 120.421 121.223 -0.270 0.000 2.046 124 L HA -0.222 4.119 4.340 0.002 0.000 0.208 124 L C 2.662 179.201 176.870 -0.551 0.000 1.077 124 L CA 2.010 56.605 54.840 -0.408 0.000 0.747 124 L CB -0.502 41.337 42.059 -0.366 0.000 0.896 124 L HN 0.513 nan 8.230 nan 0.000 0.432 125 K N 0.395 120.602 120.400 -0.321 0.000 2.103 125 K HA -0.278 4.043 4.320 0.002 0.000 0.207 125 K C 2.037 178.558 176.600 -0.132 0.000 1.048 125 K CA 1.924 58.108 56.287 -0.172 0.000 0.930 125 K CB 0.070 32.535 32.500 -0.058 0.000 0.716 125 K HN 0.128 nan 8.250 nan 0.000 0.444 126 E N 0.349 120.425 120.200 -0.206 0.000 2.072 126 E HA -0.111 4.240 4.350 0.002 0.000 0.190 126 E C 1.800 178.332 176.600 -0.113 0.000 0.982 126 E CA 1.503 57.803 56.400 -0.166 0.000 0.803 126 E CB -0.404 29.062 29.700 -0.389 0.000 0.755 126 E HN 0.387 nan 8.360 nan 0.000 0.453 127 C N 0.342 119.542 119.300 -0.165 0.000 2.413 127 C HA -0.114 4.347 4.460 0.002 0.000 0.276 127 C C 2.414 177.431 174.990 0.046 0.000 1.248 127 C CA 1.294 60.267 59.018 -0.074 0.000 1.742 127 C CB -1.473 26.209 27.740 -0.097 0.000 2.017 127 C HN 0.575 nan 8.230 nan 0.000 0.481 128 H N -0.502 118.554 119.070 -0.023 0.000 2.421 128 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 128 H C 2.581 177.906 175.328 -0.005 0.000 1.087 128 H CA 1.026 57.068 56.048 -0.010 0.000 1.330 128 H CB -0.053 29.705 29.762 -0.006 0.000 1.388 128 H HN 0.410 nan 8.280 nan 0.000 0.526 129 R N 1.138 121.705 120.500 0.112 0.000 2.092 129 R HA -0.049 4.292 4.340 0.002 0.000 0.231 129 R C 2.108 178.438 176.300 0.049 0.000 1.119 129 R CA 1.040 57.181 56.100 0.068 0.000 0.970 129 R CB 0.052 30.381 30.300 0.049 0.000 0.864 129 R HN 0.216 nan 8.270 nan 0.000 0.440 130 R N 0.660 121.185 120.500 0.042 0.000 2.823 130 R HA 0.177 4.518 4.340 0.002 0.000 0.250 130 R C -0.236 176.083 176.300 0.033 0.000 1.332 130 R CA 0.353 56.472 56.100 0.031 0.000 1.259 130 R CB -0.425 29.889 30.300 0.022 0.000 1.225 130 R HN 0.162 nan 8.270 nan 0.000 0.545 141 D N 2.945 123.379 120.400 0.057 0.000 2.458 141 D HA 0.137 4.778 4.640 0.002 0.000 0.243 141 D C 0.051 176.389 176.300 0.064 0.000 1.146 141 D CA 0.036 54.071 54.000 0.059 0.000 0.877 141 D CB 0.925 41.750 40.800 0.042 0.000 1.176 141 D HN 0.225 nan 8.370 nan 0.000 0.461 142 L N 1.839 123.118 121.223 0.094 0.000 2.449 142 L HA 0.303 4.644 4.340 0.002 0.000 0.255 142 L C 0.410 177.385 176.870 0.174 0.000 1.167 142 L CA -0.343 54.563 54.840 0.110 0.000 1.090 142 L CB -0.420 41.708 42.059 0.116 0.000 1.385 142 L HN 0.613 nan 8.230 nan 0.000 0.411 143 K N 1.434 121.867 120.400 0.055 0.000 2.400 143 K HA 0.684 5.005 4.320 0.002 0.000 0.246 143 K C -2.472 174.100 176.600 -0.047 0.000 0.995 143 K CA -1.906 54.355 56.287 -0.043 0.000 0.840 143 K CB 1.126 33.489 32.500 -0.228 0.000 1.293 143 K HN -0.203 nan 8.250 nan 0.000 0.445 144 P HA -0.213 nan 4.420 nan 0.000 0.216 144 P C 0.993 178.190 177.300 -0.171 0.000 1.150 144 P CA 1.784 64.839 63.100 -0.075 0.000 0.843 144 P CB -0.031 31.646 31.700 -0.037 0.000 0.787 145 A N -0.874 121.856 122.820 -0.149 0.000 2.172 145 A HA -0.150 4.171 4.320 0.002 0.000 0.216 145 A C 1.950 179.375 177.584 -0.265 0.000 1.154 145 A CA 1.505 53.444 52.037 -0.164 0.000 0.701 145 A CB -1.250 17.713 19.000 -0.061 0.000 0.789 145 A HN 0.146 nan 8.150 nan 0.000 0.465 146 N N -0.676 117.882 118.700 -0.238 0.000 2.238 146 N HA 0.167 4.908 4.740 0.002 0.000 0.222 146 N C -0.976 174.342 175.510 -0.320 0.000 1.133 146 N CA 0.134 53.091 53.050 -0.156 0.000 0.854 146 N CB 0.450 38.959 38.487 0.036 0.000 1.041 146 N HN 0.029 nan 8.380 nan 0.000 0.510 147 V N 1.652 121.187 119.914 -0.632 0.000 2.487 147 V HA 0.508 4.629 4.120 0.002 0.000 0.298 147 V C -0.838 174.852 176.094 -0.674 0.000 1.028 147 V CA -0.675 61.366 62.300 -0.431 0.000 0.860 147 V CB 0.942 32.648 31.823 -0.195 0.000 0.991 147 V HN -0.062 nan 8.190 nan 0.000 0.427 148 F N 4.335 124.293 119.950 0.014 0.000 2.538 148 F HA 0.725 5.253 4.527 0.000 0.000 0.325 148 F C -0.127 175.681 175.800 0.012 0.000 1.066 148 F CA -0.918 57.086 58.000 0.008 0.000 0.946 148 F CB 1.724 40.714 39.000 -0.015 0.000 1.199 148 F HN 0.163 nan 8.300 nan 0.000 0.473 149 L N 2.274 123.609 121.223 0.186 0.000 2.341 149 L HA 0.446 4.787 4.340 0.002 0.000 0.278 149 L C -0.550 176.361 176.870 0.069 0.000 1.005 149 L CA -0.958 53.959 54.840 0.129 0.000 0.818 149 L CB 1.461 43.605 42.059 0.143 0.000 1.259 149 L HN 0.633 nan 8.230 nan 0.000 0.418 150 D N 1.782 122.219 120.400 0.060 0.000 2.496 150 D HA 0.167 4.809 4.640 0.002 0.000 0.283 150 D C 1.094 177.416 176.300 0.036 0.000 1.214 150 D CA -0.341 53.669 54.000 0.017 0.000 1.089 150 D CB 0.701 41.525 40.800 0.040 0.000 1.141 150 D HN 0.482 nan 8.370 nan 0.000 0.580 151 G N -1.743 107.084 108.800 0.045 0.000 2.985 151 G HA2 -0.004 3.957 3.960 0.002 0.000 0.209 151 G HA3 -0.004 3.957 3.960 0.002 0.000 0.209 151 G C 0.541 175.487 174.900 0.077 0.000 1.165 151 G CA -0.200 44.937 45.100 0.061 0.000 0.776 151 G HN 0.419 nan 8.290 nan 0.000 0.541 152 K N 0.038 120.493 120.400 0.093 0.000 2.676 152 K HA 0.248 4.569 4.320 0.002 0.000 0.205 152 K C 0.335 177.009 176.600 0.123 0.000 1.084 152 K CA -0.316 56.033 56.287 0.104 0.000 1.057 152 K CB 0.572 33.144 32.500 0.120 0.000 0.791 152 K HN 0.156 nan 8.250 nan 0.000 0.484 153 Q N 0.232 120.108 119.800 0.127 0.000 2.506 153 Q HA -0.159 4.182 4.340 0.002 0.000 0.268 153 Q C -0.785 175.308 176.000 0.156 0.000 1.002 153 Q CA 0.440 56.338 55.803 0.159 0.000 1.052 153 Q CB -1.384 27.451 28.738 0.161 0.000 1.383 153 Q HN 0.405 nan 8.270 nan 0.000 0.537 154 N N 0.172 118.953 118.700 0.135 0.000 2.456 154 N HA 0.515 5.256 4.740 0.002 0.000 0.296 154 N C -0.392 175.172 175.510 0.090 0.000 1.102 154 N CA -0.350 52.769 53.050 0.114 0.000 0.924 154 N CB 1.785 40.341 38.487 0.115 0.000 1.186 154 N HN -0.091 nan 8.380 nan 0.000 0.492 155 V N 1.665 121.612 119.914 0.056 0.000 2.448 155 V HA 0.402 4.523 4.120 0.002 0.000 0.295 155 V C -0.128 175.992 176.094 0.043 0.000 1.025 155 V CA -0.635 61.685 62.300 0.033 0.000 0.859 155 V CB 1.393 33.189 31.823 -0.045 0.000 0.988 155 V HN 0.510 nan 8.190 nan 0.000 0.431 156 K N 3.787 124.236 120.400 0.081 0.000 2.378 156 K HA 0.620 4.942 4.320 0.002 0.000 0.252 156 K C -1.305 175.385 176.600 0.149 0.000 0.931 156 K CA -0.878 55.468 56.287 0.099 0.000 0.794 156 K CB 2.562 35.119 32.500 0.094 0.000 1.181 156 K HN 0.460 nan 8.250 nan 0.000 0.425 157 L N 2.457 123.743 121.223 0.105 0.000 2.281 157 L HA 0.431 4.772 4.340 0.002 0.000 0.285 157 L C 0.211 177.200 176.870 0.199 0.000 1.074 157 L CA 0.487 55.401 54.840 0.122 0.000 0.817 157 L CB 0.876 42.961 42.059 0.042 0.000 1.168 157 L HN 0.770 nan 8.230 nan 0.000 0.434 158 G N 2.906 111.910 108.800 0.340 0.000 2.606 158 G HA2 0.358 4.319 3.960 0.002 0.000 0.262 158 G HA3 0.358 4.319 3.960 0.002 0.000 0.262 158 G C -1.181 173.885 174.900 0.277 0.000 1.394 158 G CA -0.337 44.975 45.100 0.354 0.000 1.044 158 G HN 0.587 nan 8.290 nan 0.000 0.553 178 G N 0.918 109.711 108.800 -0.011 0.000 2.528 178 G HA2 0.516 4.477 3.960 0.002 0.000 0.289 178 G HA3 0.516 4.477 3.960 0.002 0.000 0.289 178 G C -0.245 174.609 174.900 -0.076 0.000 1.192 178 G CA 0.104 45.193 45.100 -0.017 0.000 0.921 178 G HN 0.156 nan 8.290 nan 0.000 0.512 179 T N 1.881 116.342 114.554 -0.156 0.000 2.794 179 T HA 0.369 4.720 4.350 0.002 0.000 0.296 179 T C -2.223 172.232 174.700 -0.407 0.000 0.949 179 T CA -0.594 61.295 62.100 -0.351 0.000 1.101 179 T CB 1.484 69.973 68.868 -0.630 0.000 0.905 179 T HN 0.218 nan 8.240 nan 0.000 0.516 180 P HA 0.232 nan 4.420 nan 0.000 0.225 180 P C 0.043 177.336 177.300 -0.013 0.000 1.813 180 P CA -0.322 62.717 63.100 -0.101 0.000 1.013 180 P CB -0.418 31.249 31.700 -0.054 0.000 1.961 181 Y N -0.456 119.921 120.300 0.127 0.000 2.241 181 Y HA -0.224 4.327 4.550 0.001 0.000 0.286 181 Y C 1.230 177.445 175.900 0.525 0.000 1.166 181 Y CA 1.259 59.528 58.100 0.281 0.000 1.203 181 Y CB -0.445 38.179 38.460 0.273 0.000 0.977 181 Y HN 0.226 nan 8.280 nan 0.000 0.529 182 Y N -1.226 119.238 120.300 0.274 0.000 2.493 182 Y HA 0.332 4.883 4.550 0.001 0.000 0.275 182 Y C 1.217 177.299 175.900 0.304 0.000 1.183 182 Y CA -0.991 57.282 58.100 0.288 0.000 1.258 182 Y CB -1.310 37.264 38.460 0.191 0.000 1.108 182 Y HN 0.003 nan 8.280 nan 0.000 0.521 183 M N 0.727 120.519 119.600 0.320 0.000 2.238 183 M HA 0.404 4.885 4.480 0.002 0.000 0.350 183 M C 0.831 177.077 176.300 -0.090 0.000 1.321 183 M CA -0.225 55.133 55.300 0.097 0.000 1.097 183 M CB -0.908 31.694 32.600 0.004 0.000 1.713 183 M HN 0.362 nan 8.290 nan 0.000 0.455 184 S N 2.852 118.336 115.700 -0.360 0.000 2.632 184 S HA 0.654 5.125 4.470 0.002 0.000 0.271 184 S C -1.974 172.177 174.600 -0.749 0.000 1.260 184 S CA -1.106 56.470 58.200 -1.040 0.000 1.010 184 S CB 0.853 63.571 63.200 -0.802 0.000 0.965 184 S HN 0.609 nan 8.310 nan 0.000 0.534 185 P HA -0.137 nan 4.420 nan 0.000 0.216 185 P C 0.979 178.069 177.300 -0.350 0.000 1.153 185 P CA 1.501 64.273 63.100 -0.546 0.000 0.858 185 P CB -0.054 31.325 31.700 -0.535 0.000 0.789 186 E N -0.697 119.306 120.200 -0.329 0.000 2.077 186 E HA -0.196 4.155 4.350 0.002 0.000 0.193 186 E C 2.627 179.125 176.600 -0.171 0.000 0.989 186 E CA 1.924 58.201 56.400 -0.206 0.000 0.800 186 E CB -1.530 28.070 29.700 -0.167 0.000 0.746 186 E HN 0.297 nan 8.360 nan 0.000 0.452 187 Q N 0.743 120.428 119.800 -0.192 0.000 2.226 187 Q HA -0.021 4.320 4.340 0.002 0.000 0.204 187 Q C 1.978 177.904 176.000 -0.123 0.000 0.975 187 Q CA 1.731 57.453 55.803 -0.135 0.000 0.866 187 Q CB -0.888 27.777 28.738 -0.121 0.000 0.915 187 Q HN 0.375 nan 8.270 nan 0.000 0.440 188 M N 0.067 119.573 119.600 -0.156 0.000 2.549 188 M HA -0.022 4.459 4.480 0.002 0.000 0.260 188 M C 0.634 176.873 176.300 -0.102 0.000 1.076 188 M CA 1.672 56.895 55.300 -0.129 0.000 1.090 188 M CB -0.062 32.444 32.600 -0.156 0.000 1.418 188 M HN 0.770 nan 8.290 nan 0.000 0.486 189 N N -1.018 117.622 118.700 -0.100 0.000 3.341 189 N HA 0.178 4.919 4.740 0.002 0.000 0.254 189 N C 0.809 176.278 175.510 -0.068 0.000 1.221 189 N CA -0.362 52.642 53.050 -0.077 0.000 1.272 189 N CB -0.247 38.194 38.487 -0.076 0.000 1.030 189 N HN 0.022 nan 8.380 nan 0.000 0.979 195 E N 1.175 121.276 120.200 -0.165 0.000 2.268 195 E HA -0.082 4.269 4.350 0.002 0.000 0.195 195 E C 0.798 177.379 176.600 -0.032 0.000 0.995 195 E CA 0.676 56.916 56.400 -0.268 0.000 0.836 195 E CB 0.282 29.622 29.700 -0.601 0.000 0.763 195 E HN 0.406 nan 8.360 nan 0.000 0.491 196 K N 0.454 120.848 120.400 -0.010 0.000 2.362 196 K HA 0.030 4.351 4.320 0.002 0.000 0.200 196 K C 2.042 178.690 176.600 0.080 0.000 1.046 196 K CA 0.484 56.799 56.287 0.047 0.000 0.952 196 K CB 0.003 32.523 32.500 0.033 0.000 0.753 196 K HN -0.013 nan 8.250 nan 0.000 0.466 197 S N 1.638 117.367 115.700 0.048 0.000 2.383 197 S HA -0.108 4.363 4.470 0.002 0.000 0.227 197 S C 1.254 175.943 174.600 0.148 0.000 1.026 197 S CA 1.166 59.404 58.200 0.063 0.000 0.981 197 S CB -0.096 63.106 63.200 0.004 0.000 0.818 197 S HN 0.285 nan 8.310 nan 0.000 0.472 198 D N 1.533 122.020 120.400 0.144 0.000 2.178 198 D HA -0.035 4.606 4.640 0.002 0.000 0.201 198 D C 1.832 178.220 176.300 0.148 0.000 0.980 198 D CA 0.637 54.739 54.000 0.170 0.000 0.842 198 D CB -0.233 40.715 40.800 0.247 0.000 0.948 198 D HN 0.269 nan 8.370 nan 0.000 0.472 199 I N 0.490 121.149 120.570 0.148 0.000 2.179 199 I HA -0.226 3.945 4.170 0.002 0.000 0.242 199 I C 2.424 178.599 176.117 0.098 0.000 1.088 199 I CA 0.764 62.126 61.300 0.102 0.000 1.357 199 I CB -1.245 36.815 38.000 0.099 0.000 1.051 199 I HN 0.284 nan 8.210 nan 0.000 0.409 200 W N 2.374 123.656 121.300 -0.030 0.000 2.317 200 W HA -0.258 4.403 4.660 0.001 0.000 0.318 200 W C 2.551 179.010 176.519 -0.100 0.000 1.227 200 W CA 2.104 59.416 57.345 -0.055 0.000 1.269 200 W CB -0.496 28.942 29.460 -0.036 0.000 1.155 200 W HN 0.103 nan 8.180 nan 0.000 0.484 201 S N 1.305 117.136 115.700 0.220 0.000 2.383 201 S HA -0.238 4.233 4.470 0.002 0.000 0.229 201 S C 1.720 176.236 174.600 -0.141 0.000 1.030 201 S CA 1.581 59.825 58.200 0.074 0.000 1.002 201 S CB -0.853 62.489 63.200 0.238 0.000 0.829 201 S HN 0.294 nan 8.310 nan 0.000 0.467 202 L N 2.198 123.373 121.223 -0.079 0.000 2.083 202 L HA 0.033 4.375 4.340 0.002 0.000 0.209 202 L C 2.225 178.951 176.870 -0.239 0.000 1.083 202 L CA 1.976 56.742 54.840 -0.125 0.000 0.752 202 L CB -1.333 40.677 42.059 -0.082 0.000 0.899 202 L HN 0.285 nan 8.230 nan 0.000 0.433 203 G N -1.153 107.470 108.800 -0.295 0.000 2.440 203 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 203 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 203 G C 1.594 176.182 174.900 -0.520 0.000 1.154 203 G CA 1.063 45.925 45.100 -0.397 0.000 0.767 203 G HN 0.539 nan 8.290 nan 0.000 0.552 204 C N -0.153 118.717 119.300 -0.717 0.000 2.429 204 C HA 0.058 4.520 4.460 0.002 0.000 0.277 204 C C 2.758 177.310 174.990 -0.731 0.000 1.262 204 C CA 0.753 59.235 59.018 -0.893 0.000 1.733 204 C CB -1.067 25.879 27.740 -1.323 0.000 2.010 204 C HN 0.512 nan 8.230 nan 0.000 0.483 205 L N 0.274 121.126 121.223 -0.619 0.000 2.017 205 L HA -0.136 4.205 4.340 0.002 0.000 0.208 205 L C 2.424 179.203 176.870 -0.152 0.000 1.073 205 L CA 1.701 56.435 54.840 -0.176 0.000 0.745 205 L CB -0.352 41.708 42.059 0.002 0.000 0.894 205 L HN 0.330 nan 8.230 nan 0.000 0.432 206 L N -1.393 119.703 121.223 -0.212 0.000 2.046 206 L HA -0.262 4.079 4.340 0.002 0.000 0.208 206 L C 2.551 179.270 176.870 -0.252 0.000 1.077 206 L CA 1.394 56.098 54.840 -0.227 0.000 0.747 206 L CB -0.805 41.106 42.059 -0.246 0.000 0.896 206 L HN 0.335 nan 8.230 nan 0.000 0.432 207 Y N 1.002 121.069 120.300 -0.388 0.000 2.128 207 Y HA -0.316 4.235 4.550 0.001 0.000 0.284 207 Y C 2.657 178.366 175.900 -0.318 0.000 1.154 207 Y CA 2.075 59.928 58.100 -0.411 0.000 1.149 207 Y CB -0.155 37.981 38.460 -0.539 0.000 0.976 207 Y HN 0.199 nan 8.280 nan 0.000 0.505 208 E N -0.101 120.106 120.200 0.011 0.000 2.153 208 E HA -0.199 4.152 4.350 0.002 0.000 0.194 208 E C 2.283 178.851 176.600 -0.053 0.000 0.988 208 E CA 1.014 57.425 56.400 0.018 0.000 0.811 208 E CB -0.312 29.424 29.700 0.061 0.000 0.746 208 E HN 0.574 nan 8.360 nan 0.000 0.466 209 L N 0.175 121.345 121.223 -0.089 0.000 2.042 209 L HA -0.276 4.065 4.340 0.002 0.000 0.210 209 L C 2.494 179.293 176.870 -0.119 0.000 1.076 209 L CA 1.248 56.049 54.840 -0.064 0.000 0.749 209 L CB -0.241 41.766 42.059 -0.086 0.000 0.893 209 L HN 0.443 nan 8.230 nan 0.000 0.432 210 C N -1.238 117.855 119.300 -0.345 0.000 2.500 210 C HA 0.028 4.489 4.460 0.002 0.000 0.279 210 C C 2.902 177.689 174.990 -0.339 0.000 1.288 210 C CA 0.600 59.265 59.018 -0.588 0.000 1.710 210 C CB -0.792 26.310 27.740 -1.064 0.000 2.052 210 C HN 0.613 nan 8.230 nan 0.000 0.488 211 A N -0.582 122.020 122.820 -0.364 0.000 2.081 211 A HA 0.333 4.654 4.320 0.002 0.000 0.214 211 A C 1.361 179.002 177.584 0.094 0.000 1.158 211 A CA 0.555 52.473 52.037 -0.199 0.000 0.724 211 A CB -0.381 18.419 19.000 -0.333 0.000 0.826 211 A HN 0.643 nan 8.150 nan 0.000 0.463 212 L N -2.284 118.979 121.223 0.067 0.000 4.560 212 L HA -0.221 4.120 4.340 0.002 0.000 0.415 212 L C -0.012 176.884 176.870 0.043 0.000 1.123 212 L CA 0.762 55.653 54.840 0.086 0.000 0.991 212 L CB -2.260 39.881 42.059 0.137 0.000 2.127 212 L HN 0.793 nan 8.230 nan 0.000 0.765 213 M N -3.454 116.170 119.600 0.039 0.000 2.578 213 M HA 0.771 5.252 4.480 0.002 0.000 0.276 213 M C -2.979 173.344 176.300 0.038 0.000 1.245 213 M CA -1.971 53.333 55.300 0.008 0.000 0.871 213 M CB 2.047 34.658 32.600 0.018 0.000 1.722 213 M HN -0.346 nan 8.290 nan 0.000 0.473 214 P HA 0.290 nan 4.420 nan 0.000 0.274 214 P C -2.176 174.961 177.300 -0.272 0.000 1.237 214 P CA -1.026 62.004 63.100 -0.118 0.000 0.793 214 P CB -0.116 31.471 31.700 -0.188 0.000 0.977 215 P HA -0.021 nan 4.420 nan 0.000 0.219 215 P C -0.343 176.375 177.300 -0.971 0.000 1.150 215 P CA 1.389 63.625 63.100 -1.440 0.000 0.814 215 P CB 0.116 30.496 31.700 -2.200 0.000 0.787 216 F N 0.637 120.498 119.950 -0.148 0.000 2.460 216 F HA 0.388 4.915 4.527 0.001 0.000 0.341 216 F C 0.762 176.642 175.800 0.134 0.000 1.130 216 F CA -0.699 57.315 58.000 0.024 0.000 0.962 216 F CB 1.367 40.418 39.000 0.085 0.000 1.171 216 F HN -0.280 nan 8.300 nan 0.000 0.436 217 T N 0.204 114.898 114.554 0.233 0.000 2.908 217 T HA 0.989 5.340 4.350 0.002 0.000 0.290 217 T C -0.577 174.161 174.700 0.062 0.000 1.034 217 T CA -0.775 61.456 62.100 0.218 0.000 1.010 217 T CB 2.170 71.079 68.868 0.068 0.000 1.068 217 T HN 1.056 nan 8.240 nan 0.000 0.481 218 A N 0.682 123.479 122.820 -0.039 0.000 2.515 218 A HA 0.674 4.995 4.320 0.002 0.000 0.292 218 A C -0.506 176.910 177.584 -0.280 0.000 1.065 218 A CA -0.969 50.946 52.037 -0.202 0.000 0.641 218 A CB 0.033 19.008 19.000 -0.043 0.000 1.306 218 A HN 0.723 nan 8.150 nan 0.000 0.441 219 F N 0.929 120.913 119.950 0.057 0.000 2.530 219 F HA 0.195 4.723 4.527 0.002 0.000 0.292 219 F C 1.561 177.365 175.800 0.006 0.000 1.109 219 F CA 1.165 59.188 58.000 0.039 0.000 1.450 219 F CB 0.485 39.509 39.000 0.039 0.000 1.114 219 F HN 0.609 nan 8.300 nan 0.000 0.560 220 S N -0.940 114.847 115.700 0.146 0.000 2.600 220 S HA 0.223 4.694 4.470 0.002 0.000 0.300 220 S C 0.485 175.086 174.600 0.002 0.000 1.087 220 S CA -0.771 57.468 58.200 0.065 0.000 0.965 220 S CB 1.972 65.213 63.200 0.068 0.000 1.089 220 S HN 0.230 nan 8.310 nan 0.000 0.496 221 Q N 0.891 120.676 119.800 -0.025 0.000 2.167 221 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 221 Q C 1.918 177.895 176.000 -0.038 0.000 0.970 221 Q CA 1.501 57.272 55.803 -0.053 0.000 0.855 221 Q CB -0.157 28.547 28.738 -0.056 0.000 0.911 221 Q HN 0.824 nan 8.270 nan 0.000 0.438 222 K N 0.521 120.910 120.400 -0.018 0.000 2.025 222 K HA -0.225 4.096 4.320 0.002 0.000 0.207 222 K C 1.963 178.558 176.600 -0.007 0.000 1.049 222 K CA 1.576 57.854 56.287 -0.015 0.000 0.933 222 K CB -0.120 32.378 32.500 -0.004 0.000 0.714 222 K HN 0.252 nan 8.250 nan 0.000 0.438 223 E N 0.522 120.729 120.200 0.012 0.000 2.085 223 E HA -0.227 4.125 4.350 0.002 0.000 0.194 223 E C 2.119 178.724 176.600 0.008 0.000 0.994 223 E CA 1.121 57.535 56.400 0.024 0.000 0.801 223 E CB -0.090 29.643 29.700 0.055 0.000 0.743 223 E HN 0.278 nan 8.360 nan 0.000 0.453 224 L N 1.080 122.297 121.223 -0.010 0.000 1.989 224 L HA -0.163 4.178 4.340 0.002 0.000 0.211 224 L C 2.371 179.208 176.870 -0.055 0.000 1.071 224 L CA 2.415 57.244 54.840 -0.019 0.000 0.749 224 L CB -0.868 41.156 42.059 -0.058 0.000 0.890 224 L HN 0.184 nan 8.230 nan 0.000 0.431 225 A N -0.523 122.256 122.820 -0.069 0.000 1.948 225 A HA -0.159 4.162 4.320 0.002 0.000 0.220 225 A C 2.352 179.880 177.584 -0.093 0.000 1.177 225 A CA 1.805 53.783 52.037 -0.097 0.000 0.636 225 A CB -1.706 17.246 19.000 -0.080 0.000 0.815 225 A HN 0.585 nan 8.150 nan 0.000 0.449 226 G N -0.401 108.369 108.800 -0.050 0.000 2.446 226 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 226 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 226 G C 1.700 176.586 174.900 -0.024 0.000 1.168 226 G CA 1.171 46.253 45.100 -0.029 0.000 0.771 226 G HN 0.590 nan 8.290 nan 0.000 0.551 227 K N -0.184 120.212 120.400 -0.007 0.000 2.057 227 K HA 0.097 4.418 4.320 0.002 0.000 0.206 227 K C 2.490 179.032 176.600 -0.097 0.000 1.050 227 K CA 0.704 57.026 56.287 0.058 0.000 0.935 227 K CB -0.215 32.397 32.500 0.187 0.000 0.715 227 K HN 0.321 nan 8.250 nan 0.000 0.439 228 I N 1.052 121.392 120.570 -0.384 0.000 2.127 228 I HA -0.319 3.852 4.170 0.002 0.000 0.241 228 I C 2.423 178.352 176.117 -0.313 0.000 1.075 228 I CA 1.406 62.281 61.300 -0.708 0.000 1.334 228 I CB -0.236 37.442 38.000 -0.537 0.000 1.040 228 I HN 0.134 nan 8.210 nan 0.000 0.405 229 R N 0.152 120.537 120.500 -0.191 0.000 2.159 229 R HA -0.226 4.115 4.340 0.002 0.000 0.237 229 R C 2.143 178.424 176.300 -0.032 0.000 1.131 229 R CA 1.369 57.402 56.100 -0.111 0.000 0.982 229 R CB -0.227 30.018 30.300 -0.090 0.000 0.868 229 R HN 0.304 nan 8.270 nan 0.000 0.453 230 E N -0.405 119.798 120.200 0.005 0.000 2.158 230 E HA -0.053 4.298 4.350 0.002 0.000 0.191 230 E C 0.962 177.638 176.600 0.127 0.000 0.982 230 E CA 1.084 57.520 56.400 0.060 0.000 0.823 230 E CB 0.068 29.814 29.700 0.075 0.000 0.766 230 E HN 0.386 nan 8.360 nan 0.000 0.468 231 G N 0.747 109.685 108.800 0.229 0.000 2.160 231 G HA2 -0.327 3.634 3.960 0.002 0.000 0.251 231 G HA3 -0.327 3.634 3.960 0.002 0.000 0.251 231 G C -0.140 175.008 174.900 0.413 0.000 1.008 231 G CA 0.717 46.075 45.100 0.430 0.000 0.724 231 G HN 0.276 nan 8.290 nan 0.000 0.514 232 K N -0.600 120.005 120.400 0.342 0.000 2.156 232 K HA 0.811 5.132 4.320 0.002 0.000 0.254 232 K C -0.170 176.446 176.600 0.026 0.000 0.950 232 K CA -0.564 55.709 56.287 -0.023 0.000 0.849 232 K CB 1.453 33.938 32.500 -0.025 0.000 1.100 232 K HN 0.503 nan 8.250 nan 0.000 0.434 233 F N -2.350 117.535 119.950 -0.108 0.000 2.807 233 F HA 0.449 4.977 4.527 0.002 0.000 0.316 233 F C -0.698 175.039 175.800 -0.104 0.000 1.162 233 F CA -1.554 56.298 58.000 -0.247 0.000 0.910 233 F CB 0.631 39.247 39.000 -0.639 0.000 1.314 233 F HN 0.176 nan 8.300 nan 0.000 0.454 234 R N 1.116 121.735 120.500 0.199 0.000 2.641 234 R HA 0.313 4.654 4.340 0.002 0.000 0.269 234 R C 0.167 176.620 176.300 0.255 0.000 1.074 234 R CA -0.834 55.359 56.100 0.155 0.000 1.133 234 R CB 0.648 31.021 30.300 0.123 0.000 1.029 234 R HN 0.687 nan 8.270 nan 0.000 0.488 235 R N 3.163 123.699 120.500 0.060 0.000 2.590 235 R HA 0.036 4.377 4.340 0.002 0.000 0.274 235 R C 0.547 176.736 176.300 -0.184 0.000 1.061 235 R CA -0.189 55.893 56.100 -0.030 0.000 1.081 235 R CB 0.324 30.521 30.300 -0.171 0.000 0.984 235 R HN 0.611 nan 8.270 nan 0.000 0.448 236 I N 1.619 122.007 120.570 -0.304 0.000 3.045 236 I HA 0.160 4.331 4.170 0.002 0.000 0.288 236 I C -2.093 173.780 176.117 -0.406 0.000 1.238 236 I CA -1.828 59.175 61.300 -0.495 0.000 1.396 236 I CB -0.109 37.533 38.000 -0.597 0.000 1.355 236 I HN 0.440 nan 8.210 nan 0.000 0.601 237 P HA -0.016 nan 4.420 nan 0.000 0.267 237 P C -0.389 176.724 177.300 -0.311 0.000 1.201 237 P CA 0.470 63.356 63.100 -0.357 0.000 0.775 237 P CB 0.150 31.542 31.700 -0.513 0.000 0.854 238 Y N 0.887 121.131 120.300 -0.093 0.000 2.509 238 Y HA -0.135 4.416 4.550 0.002 0.000 0.293 238 Y C 2.422 178.241 175.900 -0.134 0.000 1.133 238 Y CA 0.625 58.679 58.100 -0.076 0.000 1.283 238 Y CB -0.483 37.948 38.460 -0.049 0.000 1.001 238 Y HN 0.354 nan 8.280 nan 0.000 0.555 239 R N -0.178 120.226 120.500 -0.160 0.000 2.193 239 R HA -0.152 4.189 4.340 0.002 0.000 0.229 239 R C -0.494 175.572 176.300 -0.390 0.000 1.110 239 R CA 0.858 56.772 56.100 -0.309 0.000 0.988 239 R CB -0.909 29.114 30.300 -0.462 0.000 0.871 239 R HN 0.247 nan 8.270 nan 0.000 0.458 240 Y N 2.333 122.566 120.300 -0.111 0.000 2.308 240 Y HA 0.141 4.692 4.550 0.003 0.000 0.329 240 Y C 0.876 176.732 175.900 -0.074 0.000 1.111 240 Y CA -0.777 57.255 58.100 -0.114 0.000 1.179 240 Y CB 1.263 39.607 38.460 -0.192 0.000 1.201 240 Y HN 0.070 nan 8.280 nan 0.000 0.483 241 S N 0.635 116.396 115.700 0.103 0.000 2.573 241 S HA -0.026 4.445 4.470 0.002 0.000 0.277 241 S C 0.581 175.204 174.600 0.039 0.000 1.346 241 S CA -0.646 57.587 58.200 0.056 0.000 1.034 241 S CB 0.778 64.005 63.200 0.045 0.000 0.879 241 S HN 0.696 nan 8.310 nan 0.000 0.528 242 D N 1.667 122.088 120.400 0.036 0.000 2.158 242 D HA -0.105 4.536 4.640 0.002 0.000 0.197 242 D C 1.728 178.033 176.300 0.008 0.000 0.995 242 D CA 1.650 55.665 54.000 0.025 0.000 0.846 242 D CB -0.291 40.528 40.800 0.032 0.000 0.941 242 D HN 0.756 nan 8.370 nan 0.000 0.456 243 E N 0.062 120.267 120.200 0.008 0.000 2.072 243 E HA -0.105 4.246 4.350 0.002 0.000 0.191 243 E C 1.916 178.501 176.600 -0.025 0.000 0.985 243 E CA 0.227 56.625 56.400 -0.003 0.000 0.801 243 E CB -0.273 29.429 29.700 0.004 0.000 0.750 243 E HN 0.167 nan 8.360 nan 0.000 0.452 244 L N 1.105 122.309 121.223 -0.032 0.000 2.056 244 L HA -0.116 4.225 4.340 0.002 0.000 0.207 244 L C 1.840 178.650 176.870 -0.099 0.000 1.078 244 L CA 1.942 56.736 54.840 -0.077 0.000 0.749 244 L CB -0.799 41.212 42.059 -0.080 0.000 0.901 244 L HN 0.091 nan 8.230 nan 0.000 0.433 245 N N -0.354 118.300 118.700 -0.076 0.000 2.104 245 N HA -0.283 4.458 4.740 0.002 0.000 0.190 245 N C 1.939 177.427 175.510 -0.037 0.000 1.024 245 N CA 1.697 54.701 53.050 -0.078 0.000 0.853 245 N CB -0.214 38.239 38.487 -0.057 0.000 1.008 245 N HN 0.576 nan 8.380 nan 0.000 0.424 246 E N -0.073 120.113 120.200 -0.023 0.000 2.058 246 E HA -0.205 4.146 4.350 0.002 0.000 0.194 246 E C 2.017 178.607 176.600 -0.016 0.000 0.997 246 E CA 1.210 57.606 56.400 -0.007 0.000 0.801 246 E CB -0.223 29.474 29.700 -0.005 0.000 0.746 246 E HN 0.558 nan 8.360 nan 0.000 0.450 247 I N 0.445 120.991 120.570 -0.040 0.000 2.353 247 I HA -0.193 3.978 4.170 0.002 0.000 0.248 247 I C 2.076 178.149 176.117 -0.073 0.000 1.119 247 I CA 0.699 61.969 61.300 -0.049 0.000 1.417 247 I CB 0.055 38.019 38.000 -0.061 0.000 1.078 247 I HN 0.207 nan 8.210 nan 0.000 0.421 248 I N 0.383 120.889 120.570 -0.105 0.000 2.286 248 I HA -0.286 3.885 4.170 0.002 0.000 0.248 248 I C 2.323 178.366 176.117 -0.124 0.000 1.115 248 I CA 1.551 62.761 61.300 -0.149 0.000 1.392 248 I CB -0.672 37.214 38.000 -0.189 0.000 1.065 248 I HN 0.235 nan 8.210 nan 0.000 0.418 249 T N 0.241 114.782 114.554 -0.021 0.000 2.777 249 T HA -0.147 4.204 4.350 0.002 0.000 0.266 249 T C 2.061 176.805 174.700 0.073 0.000 1.040 249 T CA 1.114 63.277 62.100 0.105 0.000 1.141 249 T CB -0.212 68.764 68.868 0.180 0.000 0.868 249 T HN 0.275 nan 8.240 nan 0.000 0.444 250 R N 0.455 120.973 120.500 0.030 0.000 2.091 250 R HA 0.020 4.361 4.340 0.002 0.000 0.238 250 R C 2.507 178.827 176.300 0.034 0.000 1.136 250 R CA 1.356 57.480 56.100 0.039 0.000 0.959 250 R CB -0.321 29.994 30.300 0.024 0.000 0.856 250 R HN 0.427 nan 8.270 nan 0.000 0.437 251 M N 0.235 119.818 119.600 -0.029 0.000 2.358 251 M HA -0.136 4.346 4.480 0.002 0.000 0.264 251 M C 1.298 177.552 176.300 -0.077 0.000 1.064 251 M CA 1.253 56.524 55.300 -0.048 0.000 1.093 251 M CB 0.064 32.589 32.600 -0.124 0.000 1.401 251 M HN 0.120 nan 8.290 nan 0.000 0.440 252 L N 0.002 121.126 121.223 -0.166 0.000 2.728 252 L HA 0.137 4.478 4.340 0.002 0.000 0.235 252 L C 0.637 177.624 176.870 0.195 0.000 1.197 252 L CA -0.470 54.172 54.840 -0.329 0.000 0.992 252 L CB -0.733 40.934 42.059 -0.653 0.000 1.263 252 L HN 0.236 nan 8.230 nan 0.000 0.484 253 N N 0.984 119.838 118.700 0.257 0.000 2.492 253 N HA 0.039 4.780 4.740 0.002 0.000 0.260 253 N C 1.078 176.800 175.510 0.353 0.000 1.215 253 N CA 0.078 53.297 53.050 0.282 0.000 0.923 253 N CB 1.425 40.029 38.487 0.194 0.000 1.092 253 N HN 0.204 nan 8.380 nan 0.000 0.448 254 L N 1.708 123.080 121.223 0.249 0.000 2.141 254 L HA -0.075 4.266 4.340 0.002 0.000 0.209 254 L C 0.721 177.546 176.870 -0.075 0.000 1.094 254 L CA 1.002 55.902 54.840 0.100 0.000 0.763 254 L CB -0.218 41.877 42.059 0.061 0.000 0.908 254 L HN 0.310 nan 8.230 nan 0.000 0.437 255 K N 1.348 121.657 120.400 -0.152 0.000 2.285 255 K HA 0.036 4.357 4.320 0.002 0.000 0.286 255 K C 0.470 176.802 176.600 -0.446 0.000 1.072 255 K CA -0.147 55.830 56.287 -0.517 0.000 0.913 255 K CB 1.099 32.952 32.500 -1.078 0.000 1.067 255 K HN 0.077 nan 8.250 nan 0.000 0.479 256 D N 1.942 122.145 120.400 -0.329 0.000 2.190 256 D HA -0.261 4.380 4.640 0.002 0.000 0.200 256 D C 1.346 177.580 176.300 -0.110 0.000 0.992 256 D CA 1.610 55.527 54.000 -0.139 0.000 0.854 256 D CB -0.595 40.163 40.800 -0.069 0.000 0.936 256 D HN 0.718 nan 8.370 nan 0.000 0.462 257 Y N -1.439 118.805 120.300 -0.094 0.000 2.583 257 Y HA 0.180 4.730 4.550 0.000 0.000 0.293 257 Y C 1.592 177.464 175.900 -0.046 0.000 1.157 257 Y CA 0.385 58.426 58.100 -0.099 0.000 1.315 257 Y CB -0.534 37.837 38.460 -0.149 0.000 1.021 257 Y HN -0.003 nan 8.280 nan 0.000 0.536 258 H N 0.829 119.857 119.070 -0.069 0.000 2.562 258 H HA 0.274 4.831 4.556 0.002 0.000 0.267 258 H C 0.353 175.702 175.328 0.035 0.000 0.959 258 H CA -0.155 55.906 56.048 0.021 0.000 1.204 258 H CB 0.151 29.894 29.762 -0.032 0.000 1.430 258 H HN 0.310 nan 8.280 nan 0.000 0.545 259 R N 2.390 122.971 120.500 0.135 0.000 2.590 259 R HA 0.111 4.452 4.340 0.002 0.000 0.274 259 R C -2.230 174.128 176.300 0.096 0.000 1.061 259 R CA -1.499 54.666 56.100 0.110 0.000 1.081 259 R CB -0.016 30.349 30.300 0.108 0.000 0.984 259 R HN 0.119 nan 8.270 nan 0.000 0.448 260 P HA -0.015 nan 4.420 nan 0.000 0.271 260 P C -0.474 176.863 177.300 0.061 0.000 1.218 260 P CA -0.266 62.870 63.100 0.060 0.000 0.780 260 P CB 1.042 32.763 31.700 0.036 0.000 0.901 261 S N 0.969 116.706 115.700 0.061 0.000 2.624 261 S HA 0.115 4.586 4.470 0.002 0.000 0.263 261 S C 1.529 176.163 174.600 0.057 0.000 1.287 261 S CA -0.680 57.559 58.200 0.066 0.000 0.990 261 S CB 0.077 63.314 63.200 0.062 0.000 0.950 261 S HN 0.219 nan 8.310 nan 0.000 0.561 262 V N 1.637 121.593 119.914 0.070 0.000 2.317 262 V HA -0.220 3.901 4.120 0.002 0.000 0.251 262 V C 2.634 178.750 176.094 0.036 0.000 1.065 262 V CA 2.558 64.886 62.300 0.046 0.000 1.049 262 V CB -1.310 30.546 31.823 0.054 0.000 0.651 262 V HN 0.890 nan 8.190 nan 0.000 0.450 263 E N -0.109 120.119 120.200 0.046 0.000 2.051 263 E HA -0.210 4.141 4.350 0.002 0.000 0.192 263 E C 2.204 178.825 176.600 0.036 0.000 0.991 263 E CA 1.485 57.910 56.400 0.042 0.000 0.799 263 E CB -0.257 29.469 29.700 0.044 0.000 0.748 263 E HN 0.681 nan 8.360 nan 0.000 0.449 264 E N 0.119 120.341 120.200 0.036 0.000 2.106 264 E HA -0.140 4.211 4.350 0.002 0.000 0.192 264 E C 2.077 178.688 176.600 0.020 0.000 0.984 264 E CA 0.771 57.189 56.400 0.031 0.000 0.806 264 E CB -0.130 29.593 29.700 0.037 0.000 0.750 264 E HN 0.249 nan 8.360 nan 0.000 0.458 265 I N 0.939 121.517 120.570 0.012 0.000 2.127 265 I HA -0.316 3.855 4.170 0.002 0.000 0.241 265 I C 2.209 178.320 176.117 -0.010 0.000 1.075 265 I CA 1.236 62.531 61.300 -0.009 0.000 1.334 265 I CB -0.241 37.745 38.000 -0.024 0.000 1.040 265 I HN 0.129 nan 8.210 nan 0.000 0.405 266 L N 0.083 121.309 121.223 0.006 0.000 2.275 266 L HA -0.145 4.196 4.340 0.002 0.000 0.215 266 L C 2.097 178.990 176.870 0.040 0.000 1.119 266 L CA 0.988 55.842 54.840 0.023 0.000 0.790 266 L CB -0.538 41.550 42.059 0.049 0.000 0.919 266 L HN 0.266 nan 8.230 nan 0.000 0.443 267 E N -0.292 119.928 120.200 0.032 0.000 2.478 267 E HA -0.076 4.275 4.350 0.002 0.000 0.198 267 E C 0.679 177.296 176.600 0.029 0.000 1.046 267 E CA -0.222 56.199 56.400 0.034 0.000 0.870 267 E CB -0.060 29.658 29.700 0.030 0.000 0.818 267 E HN 0.339 nan 8.360 nan 0.000 0.527 268 N N 1.599 120.310 118.700 0.018 0.000 2.454 268 N HA -0.032 4.709 4.740 0.002 0.000 0.260 268 N C -1.892 173.633 175.510 0.024 0.000 1.218 268 N CA -1.137 51.919 53.050 0.011 0.000 0.904 268 N CB 1.077 39.557 38.487 -0.012 0.000 1.065 268 N HN -0.171 nan 8.380 nan 0.000 0.462 269 P HA -0.077 nan 4.420 nan 0.000 0.221 269 P C 1.482 178.816 177.300 0.057 0.000 1.145 269 P CA 0.799 63.925 63.100 0.043 0.000 0.795 269 P CB 0.284 32.006 31.700 0.036 0.000 0.775 270 L N -1.409 119.834 121.223 0.033 0.000 2.127 270 L HA -0.108 4.233 4.340 0.002 0.000 0.211 270 L C 1.215 178.125 176.870 0.068 0.000 1.089 270 L CA 0.876 55.733 54.840 0.030 0.000 0.757 270 L CB -0.528 41.506 42.059 -0.042 0.000 0.899 270 L HN -0.021 nan 8.230 nan 0.000 0.434 271 I N 0.859 121.463 120.570 0.057 0.000 2.312 271 I HA 0.177 4.348 4.170 0.002 0.000 0.291 271 I C -0.256 176.005 176.117 0.241 0.000 1.031 271 I CA -0.038 61.327 61.300 0.109 0.000 1.293 271 I CB 0.852 38.857 38.000 0.008 0.000 1.403 271 I HN 0.032 nan 8.210 nan 0.000 0.484 272 L N 4.863 126.318 121.223 0.387 0.000 2.256 272 L HA 0.395 4.736 4.340 0.002 0.000 0.261 272 L C 1.467 178.448 176.870 0.185 0.000 1.022 272 L CA -0.720 54.233 54.840 0.189 0.000 0.828 272 L CB 1.219 43.350 42.059 0.119 0.000 1.374 272 L HN 0.473 nan 8.230 nan 0.000 0.436 273 E N 0.947 121.226 120.200 0.132 0.000 2.070 273 E HA -0.271 4.080 4.350 0.002 0.000 0.197 273 E C 1.774 178.507 176.600 0.222 0.000 1.004 273 E CA 2.124 58.583 56.400 0.097 0.000 0.805 273 E CB -0.108 29.617 29.700 0.042 0.000 0.744 273 E HN 0.775 nan 8.360 nan 0.000 0.451 274 H N -1.660 117.452 119.070 0.070 0.000 2.521 274 H HA -0.070 4.487 4.556 0.002 0.000 0.286 274 H C 1.222 176.634 175.328 0.140 0.000 1.034 274 H CA 1.383 57.477 56.048 0.077 0.000 1.278 274 H CB -0.751 28.932 29.762 -0.131 0.000 1.386 274 H HN 0.392 nan 8.280 nan 0.000 0.567 275 H N -0.328 118.578 119.070 -0.273 0.000 2.529 275 H HA 0.055 4.612 4.556 0.002 0.000 0.277 275 H C 0.397 175.644 175.328 -0.136 0.000 0.999 275 H CA 0.199 56.096 56.048 -0.250 0.000 1.256 275 H CB 0.136 29.692 29.762 -0.343 0.000 1.402 275 H HN 0.430 nan 8.280 nan 0.000 0.566 276 H N -0.535 118.538 119.070 0.005 0.000 2.548 276 H HA 0.077 4.633 4.556 0.001 0.000 0.366 276 H C 0.423 175.618 175.328 -0.221 0.000 1.433 276 H CA -0.299 55.687 56.048 -0.104 0.000 1.443 276 H CB 0.280 29.919 29.762 -0.204 0.000 1.594 276 H HN 0.424 nan 8.280 nan 0.000 0.608 277 H N -1.200 117.778 119.070 -0.154 0.000 2.707 277 H HA 0.277 4.834 4.556 0.003 0.000 0.359 277 H C -0.923 174.071 175.328 -0.556 0.000 1.113 277 H CA -0.301 55.612 56.048 -0.224 0.000 1.422 277 H CB 0.280 29.924 29.762 -0.198 0.000 1.443 277 H HN 0.580 nan 8.280 nan 0.000 0.591 278 H N 1.688 120.660 119.070 -0.163 0.000 2.782 278 H HA 0.246 4.803 4.556 0.003 0.000 0.347 278 H C -0.220 175.080 175.328 -0.048 0.000 1.038 278 H CA -0.839 55.085 56.048 -0.206 0.000 1.255 278 H CB 0.622 30.331 29.762 -0.088 0.000 1.623 278 H HN 0.662 nan 8.280 nan 0.000 0.525 279 H N 0.000 119.180 119.070 0.183 0.000 2.539 279 H HA 0.000 4.557 4.556 0.001 0.000 0.296 279 H CA 0.000 56.143 56.048 0.159 0.000 1.023 279 H CB 0.000 29.839 29.762 0.128 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496