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 3ir1_1_A DATA FIRST_RESID 43 DATA SEQUENCE KEIVFGTTVG DFGDMVKEQI QPELEKKGYT VKLVEFTDYV RPNLALAEGE DATA SEQUENCE LDINVFQHKP YLDDFKKEHN LDITEVFQVP TAPLGLYPGK LKSLEEVKDG DATA SEQUENCE STVSAPNDPS NFARVLVMLD ELGWIKLKDG INPLTASKAD IAENLKNIKI DATA SEQUENCE VELEAAQLPR SRADVDFAVV NGNYAISSGM KLTEALFQEP SFAYVNWSAV DATA SEQUENCE KTADKDSQWL KDVTEAYNSD AFKAYAHKRF EGYKSPAAW 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.703 176.600 0.172 0.000 0.988 43 K CA 0.000 56.369 56.287 0.136 0.000 0.838 43 K CB 0.000 32.642 32.500 0.236 0.000 1.064 44 E N 1.979 122.208 120.200 0.048 0.000 2.197 44 E HA 0.689 5.035 4.350 -0.007 0.000 0.281 44 E C -0.814 175.703 176.600 -0.139 0.000 0.995 44 E CA -0.735 55.669 56.400 0.006 0.000 0.808 44 E CB 0.796 30.490 29.700 -0.010 0.000 1.093 44 E HN 0.529 nan 8.360 nan 0.000 0.394 45 I N 4.642 125.129 120.570 -0.138 0.000 2.355 45 I HA 0.226 4.392 4.170 -0.007 0.000 0.288 45 I C -0.765 175.269 176.117 -0.138 0.000 0.999 45 I CA -1.064 60.028 61.300 -0.346 0.000 1.163 45 I CB 1.792 39.587 38.000 -0.342 0.000 1.316 45 I HN 0.300 nan 8.210 nan 0.000 0.454 46 V N 6.987 126.762 119.914 -0.231 0.000 2.333 46 V HA 0.327 4.443 4.120 -0.007 0.000 0.274 46 V C -0.222 175.842 176.094 -0.050 0.000 1.028 46 V CA -0.376 61.893 62.300 -0.052 0.000 0.851 46 V CB 0.604 32.392 31.823 -0.058 0.000 1.000 46 V HN 0.360 nan 8.190 nan 0.000 0.456 47 F N 2.549 122.504 119.950 0.008 0.000 2.385 47 F HA 0.726 5.249 4.527 -0.007 0.000 0.336 47 F C 0.944 176.813 175.800 0.114 0.000 1.100 47 F CA -0.279 57.764 58.000 0.073 0.000 1.116 47 F CB 1.753 40.821 39.000 0.114 0.000 1.166 47 F HN 0.520 nan 8.300 nan 0.000 0.511 48 G N 0.934 109.930 108.800 0.327 0.000 2.609 48 G HA2 0.594 4.550 3.960 -0.007 0.000 0.308 48 G HA3 0.594 4.550 3.960 -0.007 0.000 0.308 48 G C -1.118 173.988 174.900 0.342 0.000 1.369 48 G CA -0.599 44.732 45.100 0.385 0.000 0.958 48 G HN 0.745 nan 8.290 nan 0.000 0.499 49 T N -1.426 113.363 114.554 0.391 0.000 2.841 49 T HA 0.745 5.091 4.350 -0.007 0.000 0.296 49 T C 0.296 175.211 174.700 0.359 0.000 1.166 49 T CA -0.513 61.796 62.100 0.349 0.000 1.007 49 T CB 1.436 70.526 68.868 0.370 0.000 1.253 49 T HN 0.738 nan 8.240 nan 0.000 0.511 50 T N -0.156 114.618 114.554 0.367 0.000 2.899 50 T HA 0.496 4.842 4.350 -0.007 0.000 0.295 50 T C 0.700 175.539 174.700 0.231 0.000 1.033 50 T CA -0.741 61.532 62.100 0.288 0.000 1.084 50 T CB 0.994 70.034 68.868 0.286 0.000 0.979 50 T HN 0.877 nan 8.240 nan 0.000 0.532 51 V N 2.357 122.361 119.914 0.151 0.000 2.963 51 V HA 0.539 4.655 4.120 -0.007 0.000 0.306 51 V C 1.091 177.238 176.094 0.088 0.000 1.077 51 V CA 1.676 64.042 62.300 0.110 0.000 1.124 51 V CB 0.188 32.058 31.823 0.078 0.000 0.987 51 V HN 1.593 nan 8.190 nan 0.000 0.487 52 G N 4.925 113.779 108.800 0.090 0.000 2.601 52 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.224 52 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.224 52 G C 0.275 175.236 174.900 0.101 0.000 1.171 52 G CA 0.858 46.004 45.100 0.077 0.000 1.009 52 G HN 1.292 nan 8.290 nan 0.000 0.589 53 D N 0.351 120.776 120.400 0.041 0.000 2.106 53 D HA -0.095 4.541 4.640 -0.007 0.000 0.191 53 D C 2.121 178.444 176.300 0.038 0.000 0.997 53 D CA 2.562 56.586 54.000 0.040 0.000 0.834 53 D CB -0.588 40.160 40.800 -0.087 0.000 0.956 53 D HN 0.324 nan 8.370 nan 0.000 0.448 54 F N 1.210 121.230 119.950 0.116 0.000 2.216 54 F HA 0.173 4.696 4.527 -0.007 0.000 0.300 54 F C 2.815 178.727 175.800 0.187 0.000 1.085 54 F CA 0.967 59.057 58.000 0.150 0.000 1.326 54 F CB -1.065 38.031 39.000 0.159 0.000 1.027 54 F HN 0.186 nan 8.300 nan 0.000 0.497 55 G N -0.351 108.646 108.800 0.328 0.000 2.402 55 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.216 55 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.216 55 G C 1.371 176.390 174.900 0.198 0.000 1.162 55 G CA 0.874 46.111 45.100 0.228 0.000 0.777 55 G HN 0.214 nan 8.290 nan 0.000 0.539 56 D N 0.594 121.136 120.400 0.237 0.000 2.144 56 D HA -0.082 4.554 4.640 -0.007 0.000 0.199 56 D C 2.577 179.080 176.300 0.337 0.000 0.984 56 D CA 0.696 54.855 54.000 0.265 0.000 0.834 56 D CB -0.286 40.712 40.800 0.330 0.000 0.955 56 D HN 0.303 nan 8.370 nan 0.000 0.465 57 M N 0.140 120.005 119.600 0.443 0.000 2.108 57 M HA -0.161 4.315 4.480 -0.007 0.000 0.261 57 M C 2.259 178.665 176.300 0.177 0.000 1.066 57 M CA 1.028 56.632 55.300 0.506 0.000 1.107 57 M CB -0.173 32.790 32.600 0.606 0.000 1.356 57 M HN -0.078 nan 8.290 nan 0.000 0.406 58 V N 0.395 120.359 119.914 0.083 0.000 2.270 58 V HA -0.260 3.857 4.120 -0.007 0.000 0.245 58 V C 2.182 178.197 176.094 -0.131 0.000 1.043 58 V CA 1.844 64.049 62.300 -0.158 0.000 1.014 58 V CB -0.728 30.933 31.823 -0.270 0.000 0.645 58 V HN 0.440 nan 8.190 nan 0.000 0.447 59 K N -0.013 120.364 120.400 -0.038 0.000 2.057 59 K HA -0.168 4.148 4.320 -0.007 0.000 0.206 59 K C 2.125 178.703 176.600 -0.036 0.000 1.050 59 K CA 1.709 57.979 56.287 -0.028 0.000 0.935 59 K CB -0.170 32.339 32.500 0.014 0.000 0.715 59 K HN 0.556 nan 8.250 nan 0.000 0.439 60 E N -0.182 120.009 120.200 -0.015 0.000 2.216 60 E HA -0.160 4.186 4.350 -0.007 0.000 0.192 60 E C 1.867 178.334 176.600 -0.222 0.000 0.988 60 E CA 0.853 57.220 56.400 -0.055 0.000 0.834 60 E CB 0.283 30.022 29.700 0.066 0.000 0.772 60 E HN 0.163 nan 8.360 nan 0.000 0.479 61 Q N -0.608 119.007 119.800 -0.308 0.000 2.534 61 Q HA 0.073 4.409 4.340 -0.007 0.000 0.207 61 Q C 1.788 177.644 176.000 -0.240 0.000 0.735 61 Q CA 0.058 55.617 55.803 -0.406 0.000 0.904 61 Q CB 0.025 28.214 28.738 -0.914 0.000 1.294 61 Q HN 0.012 nan 8.270 nan 0.000 0.553 62 I N 1.627 122.047 120.570 -0.250 0.000 2.163 62 I HA -0.260 3.906 4.170 -0.007 0.000 0.243 62 I C 2.377 178.381 176.117 -0.188 0.000 1.085 62 I CA 1.884 63.010 61.300 -0.290 0.000 1.347 62 I CB -1.222 36.490 38.000 -0.479 0.000 1.044 62 I HN 0.520 nan 8.210 nan 0.000 0.408 63 Q N 0.813 120.498 119.800 -0.191 0.000 2.045 63 Q HA -0.195 4.141 4.340 -0.007 0.000 0.206 63 Q C -0.452 175.524 176.000 -0.040 0.000 0.991 63 Q CA 2.489 58.228 55.803 -0.108 0.000 0.851 63 Q CB -0.766 27.911 28.738 -0.102 0.000 0.911 63 Q HN 0.291 nan 8.270 nan 0.000 0.418 64 P HA -0.159 nan 4.420 nan 0.000 0.216 64 P C 0.674 177.969 177.300 -0.009 0.000 1.150 64 P CA 1.226 64.309 63.100 -0.028 0.000 0.837 64 P CB -0.052 31.619 31.700 -0.049 0.000 0.786 65 E N -0.426 119.759 120.200 -0.025 0.000 2.072 65 E HA -0.105 4.241 4.350 -0.007 0.000 0.191 65 E C 2.094 178.731 176.600 0.060 0.000 0.985 65 E CA 1.059 57.460 56.400 0.002 0.000 0.801 65 E CB -0.809 28.875 29.700 -0.027 0.000 0.750 65 E HN 0.325 nan 8.360 nan 0.000 0.452 66 L N 0.770 122.044 121.223 0.084 0.000 2.156 66 L HA -0.120 4.216 4.340 -0.007 0.000 0.208 66 L C 2.223 179.249 176.870 0.259 0.000 1.095 66 L CA 0.891 55.857 54.840 0.211 0.000 0.770 66 L CB -0.324 41.842 42.059 0.178 0.000 0.914 66 L HN 0.070 nan 8.230 nan 0.000 0.439 67 E N 0.337 120.624 120.200 0.145 0.000 2.204 67 E HA -0.185 4.161 4.350 -0.007 0.000 0.194 67 E C 1.845 178.490 176.600 0.075 0.000 0.989 67 E CA 0.703 57.170 56.400 0.113 0.000 0.824 67 E CB 0.034 29.772 29.700 0.064 0.000 0.756 67 E HN 0.419 nan 8.360 nan 0.000 0.477 68 K N 0.700 121.140 120.400 0.066 0.000 2.442 68 K HA -0.051 4.265 4.320 -0.007 0.000 0.198 68 K C 1.282 177.903 176.600 0.035 0.000 1.042 68 K CA 0.659 56.969 56.287 0.039 0.000 0.958 68 K CB 0.142 32.661 32.500 0.032 0.000 0.766 68 K HN -0.012 nan 8.250 nan 0.000 0.474 69 K N -0.562 119.876 120.400 0.063 0.000 2.373 69 K HA 0.092 4.408 4.320 -0.007 0.000 0.202 69 K C 0.631 177.139 176.600 -0.153 0.000 1.025 69 K CA 0.364 56.652 56.287 0.002 0.000 1.115 69 K CB 1.206 33.770 32.500 0.107 0.000 0.858 69 K HN 0.259 nan 8.250 nan 0.000 0.525 70 G N 0.872 109.620 108.800 -0.087 0.000 2.175 70 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.244 70 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.244 70 G C -0.266 174.560 174.900 -0.123 0.000 0.982 70 G CA -0.263 44.758 45.100 -0.132 0.000 0.641 70 G HN 0.207 nan 8.290 nan 0.000 0.527 71 Y N 1.703 122.034 120.300 0.052 0.000 2.304 71 Y HA 0.522 5.067 4.550 -0.007 0.000 0.327 71 Y C 1.273 177.199 175.900 0.043 0.000 1.209 71 Y CA 0.308 58.442 58.100 0.056 0.000 1.299 71 Y CB 1.188 39.703 38.460 0.090 0.000 1.249 71 Y HN 0.255 nan 8.280 nan 0.000 0.519 72 T N 0.083 114.765 114.554 0.212 0.000 2.794 72 T HA 0.718 5.064 4.350 -0.007 0.000 0.280 72 T C -0.859 173.916 174.700 0.126 0.000 0.987 72 T CA -0.730 61.444 62.100 0.123 0.000 0.993 72 T CB 0.724 69.637 68.868 0.075 0.000 0.939 72 T HN 0.354 nan 8.240 nan 0.000 0.449 73 V N 3.691 123.669 119.914 0.106 0.000 2.513 73 V HA 0.637 4.753 4.120 -0.007 0.000 0.299 73 V C 0.013 176.162 176.094 0.092 0.000 1.035 73 V CA -0.923 61.449 62.300 0.120 0.000 0.889 73 V CB 1.815 33.703 31.823 0.109 0.000 0.988 73 V HN 1.033 nan 8.190 nan 0.000 0.440 74 K N 3.487 123.961 120.400 0.123 0.000 2.324 74 K HA 0.745 5.061 4.320 -0.007 0.000 0.253 74 K C -1.889 174.797 176.600 0.143 0.000 0.932 74 K CA -0.752 55.589 56.287 0.091 0.000 0.799 74 K CB 2.046 34.580 32.500 0.055 0.000 1.154 74 K HN 0.506 nan 8.250 nan 0.000 0.425 75 L N 4.485 125.762 121.223 0.090 0.000 2.356 75 L HA 0.493 4.829 4.340 -0.007 0.000 0.277 75 L C -1.718 175.182 176.870 0.050 0.000 0.996 75 L CA -0.543 54.361 54.840 0.106 0.000 0.822 75 L CB 1.954 44.046 42.059 0.055 0.000 1.256 75 L HN 0.391 nan 8.230 nan 0.000 0.413 76 V N 4.695 124.643 119.914 0.057 0.000 2.444 76 V HA 0.496 4.612 4.120 -0.007 0.000 0.294 76 V C -0.338 175.657 176.094 -0.165 0.000 1.022 76 V CA -0.651 61.589 62.300 -0.101 0.000 0.850 76 V CB 1.553 33.306 31.823 -0.117 0.000 0.992 76 V HN 0.758 nan 8.190 nan 0.000 0.426 77 E N 3.978 124.023 120.200 -0.259 0.000 2.191 77 E HA 0.603 4.949 4.350 -0.007 0.000 0.278 77 E C -1.491 174.864 176.600 -0.408 0.000 0.972 77 E CA -0.404 55.897 56.400 -0.165 0.000 0.804 77 E CB 2.104 31.787 29.700 -0.029 0.000 1.110 77 E HN 0.507 nan 8.360 nan 0.000 0.394 78 F N 0.059 120.006 119.950 -0.006 0.000 2.522 78 F HA 0.191 4.714 4.527 -0.007 0.000 0.324 78 F C 1.548 177.353 175.800 0.009 0.000 1.077 78 F CA -0.670 57.312 58.000 -0.029 0.000 0.944 78 F CB 1.876 40.806 39.000 -0.116 0.000 1.175 78 F HN 0.424 nan 8.300 nan 0.000 0.468 79 T N -3.549 111.119 114.554 0.189 0.000 3.044 79 T HA 0.070 4.416 4.350 -0.007 0.000 0.250 79 T C 0.036 174.853 174.700 0.195 0.000 1.081 79 T CA 0.024 62.228 62.100 0.173 0.000 1.040 79 T CB -0.339 68.599 68.868 0.115 0.000 0.962 79 T HN 0.602 nan 8.240 nan 0.000 0.506 80 D N -0.356 120.144 120.400 0.167 0.000 2.414 80 D HA 0.153 4.789 4.640 -0.007 0.000 0.241 80 D C -0.178 176.202 176.300 0.134 0.000 1.008 80 D CA -0.920 53.145 54.000 0.109 0.000 1.001 80 D CB 1.082 41.943 40.800 0.101 0.000 1.277 80 D HN -0.027 nan 8.370 nan 0.000 0.538 81 Y N -0.231 120.135 120.300 0.110 0.000 2.510 81 Y HA 0.070 4.616 4.550 -0.007 0.000 0.273 81 Y C 2.231 178.161 175.900 0.049 0.000 1.119 81 Y CA -0.122 58.020 58.100 0.071 0.000 1.286 81 Y CB -0.276 38.239 38.460 0.092 0.000 1.061 81 Y HN 0.216 nan 8.280 nan 0.000 0.542 82 V N -0.164 119.899 119.914 0.248 0.000 2.407 82 V HA -0.197 3.919 4.120 -0.007 0.000 0.245 82 V C 2.259 178.327 176.094 -0.044 0.000 1.041 82 V CA 1.570 64.013 62.300 0.238 0.000 1.040 82 V CB -0.370 31.633 31.823 0.300 0.000 0.671 82 V HN 0.214 nan 8.190 nan 0.000 0.455 83 R N 0.035 120.437 120.500 -0.162 0.000 2.075 83 R HA -0.091 4.245 4.340 -0.007 0.000 0.232 83 R C 0.045 175.948 176.300 -0.662 0.000 1.126 83 R CA 1.579 57.508 56.100 -0.285 0.000 0.963 83 R CB -1.655 28.589 30.300 -0.092 0.000 0.858 83 R HN 0.449 nan 8.270 nan 0.000 0.435 84 P HA -0.188 nan 4.420 nan 0.000 0.215 84 P C 0.509 177.449 177.300 -0.600 0.000 1.163 84 P CA 1.406 63.741 63.100 -1.275 0.000 0.894 84 P CB -0.065 30.575 31.700 -1.768 0.000 0.791 85 N N -1.054 117.358 118.700 -0.480 0.000 2.244 85 N HA -0.076 4.660 4.740 -0.007 0.000 0.183 85 N C 1.738 177.174 175.510 -0.124 0.000 1.016 85 N CA 0.976 53.863 53.050 -0.272 0.000 0.866 85 N CB -0.724 37.469 38.487 -0.490 0.000 0.980 85 N HN 0.203 nan 8.380 nan 0.000 0.430 86 L N 0.412 121.566 121.223 -0.115 0.000 2.072 86 L HA -0.035 4.301 4.340 -0.007 0.000 0.205 86 L C 2.401 179.251 176.870 -0.034 0.000 1.079 86 L CA 0.967 55.805 54.840 -0.003 0.000 0.752 86 L CB -0.501 41.565 42.059 0.011 0.000 0.906 86 L HN 0.082 nan 8.230 nan 0.000 0.436 87 A N -0.107 122.656 122.820 -0.094 0.000 1.972 87 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 87 A C 2.306 179.876 177.584 -0.024 0.000 1.169 87 A CA 1.285 53.302 52.037 -0.033 0.000 0.635 87 A CB -0.596 18.403 19.000 -0.001 0.000 0.810 87 A HN 0.376 nan 8.150 nan 0.000 0.446 88 L N -0.761 120.427 121.223 -0.059 0.000 2.005 88 L HA -0.158 4.178 4.340 -0.007 0.000 0.207 88 L C 2.900 179.770 176.870 -0.000 0.000 1.072 88 L CA 1.607 56.430 54.840 -0.028 0.000 0.744 88 L CB -0.565 41.471 42.059 -0.038 0.000 0.895 88 L HN 0.424 nan 8.230 nan 0.000 0.433 89 A N -0.789 122.036 122.820 0.009 0.000 1.933 89 A HA -0.241 4.075 4.320 -0.007 0.000 0.218 89 A C 2.175 179.774 177.584 0.025 0.000 1.175 89 A CA 1.615 53.669 52.037 0.028 0.000 0.628 89 A CB -0.560 18.471 19.000 0.051 0.000 0.814 89 A HN 0.521 nan 8.150 nan 0.000 0.444 90 E N -0.802 119.411 120.200 0.021 0.000 2.204 90 E HA -0.014 4.332 4.350 -0.007 0.000 0.194 90 E C 1.417 178.028 176.600 0.019 0.000 0.989 90 E CA 1.261 57.674 56.400 0.021 0.000 0.824 90 E CB -0.176 29.537 29.700 0.022 0.000 0.756 90 E HN 0.759 nan 8.360 nan 0.000 0.477 91 G N 1.142 109.951 108.800 0.015 0.000 2.253 91 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.209 91 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.209 91 G C 0.944 175.845 174.900 0.002 0.000 0.997 91 G CA 0.446 45.552 45.100 0.010 0.000 0.640 91 G HN 0.402 nan 8.290 nan 0.000 0.496 92 E N -0.049 120.158 120.200 0.013 0.000 2.160 92 E HA -0.006 4.340 4.350 -0.007 0.000 0.195 92 E C 0.807 177.415 176.600 0.013 0.000 0.991 92 E CA 0.766 57.178 56.400 0.021 0.000 0.810 92 E CB -0.091 29.638 29.700 0.049 0.000 0.742 92 E HN 0.603 nan 8.360 nan 0.000 0.466 93 L N 0.390 121.617 121.223 0.007 0.000 2.333 93 L HA 0.247 4.583 4.340 -0.007 0.000 0.269 93 L C 0.433 177.263 176.870 -0.067 0.000 1.010 93 L CA -0.883 53.948 54.840 -0.016 0.000 0.818 93 L CB 1.674 43.745 42.059 0.020 0.000 1.306 93 L HN -0.141 nan 8.230 nan 0.000 0.430 94 D N 1.165 121.466 120.400 -0.165 0.000 2.338 94 D HA 0.279 4.915 4.640 -0.007 0.000 0.208 94 D C 0.044 176.318 176.300 -0.043 0.000 0.997 94 D CA 1.009 54.884 54.000 -0.208 0.000 0.880 94 D CB 1.739 42.117 40.800 -0.703 0.000 0.980 94 D HN 0.318 nan 8.370 nan 0.000 0.509 95 I N 0.627 121.111 120.570 -0.143 0.000 2.842 95 I HA 0.175 4.341 4.170 -0.007 0.000 0.297 95 I C -2.009 174.063 176.117 -0.076 0.000 1.380 95 I CA -0.772 60.470 61.300 -0.097 0.000 1.018 95 I CB 2.093 40.002 38.000 -0.152 0.000 1.311 95 I HN -0.198 nan 8.210 nan 0.000 0.439 96 N N 5.587 124.275 118.700 -0.020 0.000 2.321 96 N HA 0.699 5.435 4.740 -0.007 0.000 0.290 96 N C -1.948 173.596 175.510 0.056 0.000 1.212 96 N CA -0.662 52.434 53.050 0.076 0.000 0.767 96 N CB 2.376 40.907 38.487 0.074 0.000 1.494 96 N HN 0.243 nan 8.380 nan 0.000 0.479 97 V N 1.936 121.921 119.914 0.119 0.000 2.498 97 V HA 0.491 4.608 4.120 -0.007 0.000 0.283 97 V C -1.005 175.004 176.094 -0.143 0.000 1.015 97 V CA -0.510 61.707 62.300 -0.138 0.000 0.867 97 V CB -0.218 31.509 31.823 -0.159 0.000 1.025 97 V HN 0.896 nan 8.190 nan 0.000 0.441 98 F N 2.304 121.980 119.950 -0.456 0.000 3.187 98 F HA 0.353 4.876 4.527 -0.007 0.000 0.398 98 F C -0.012 175.589 175.800 -0.330 0.000 1.110 98 F CA -0.330 57.504 58.000 -0.276 0.000 0.900 98 F CB 0.117 39.065 39.000 -0.086 0.000 1.578 98 F HN 0.411 nan 8.300 nan 0.000 0.511 99 Q N 1.556 120.595 119.800 -1.269 0.000 2.496 99 Q HA 0.518 4.854 4.340 -0.007 0.000 0.286 99 Q C -1.404 174.268 176.000 -0.547 0.000 1.103 99 Q CA -0.861 54.212 55.803 -1.217 0.000 0.813 99 Q CB 2.116 29.871 28.738 -1.639 0.000 1.444 99 Q HN 0.489 nan 8.270 nan 0.000 0.443 100 H N -1.266 117.664 119.070 -0.233 0.000 2.559 100 H HA 0.345 4.897 4.556 -0.007 0.000 0.343 100 H C 0.548 175.898 175.328 0.037 0.000 1.209 100 H CA -0.916 55.150 56.048 0.031 0.000 1.287 100 H CB 1.150 31.008 29.762 0.159 0.000 1.650 100 H HN 0.816 nan 8.280 nan 0.000 0.567 101 K N 0.123 120.681 120.400 0.263 0.000 2.063 101 K HA -0.072 4.244 4.320 -0.007 0.000 0.208 101 K C -0.918 175.723 176.600 0.068 0.000 1.048 101 K CA 1.372 57.643 56.287 -0.027 0.000 0.928 101 K CB -1.061 31.311 32.500 -0.215 0.000 0.713 101 K HN 0.468 nan 8.250 nan 0.000 0.442 102 P HA -0.161 nan 4.420 nan 0.000 0.216 102 P C 0.757 178.217 177.300 0.266 0.000 1.150 102 P CA 1.038 64.258 63.100 0.200 0.000 0.837 102 P CB -0.081 31.747 31.700 0.213 0.000 0.786 103 Y N -0.169 120.283 120.300 0.253 0.000 2.184 103 Y HA -0.120 4.426 4.550 -0.006 0.000 0.290 103 Y C 2.169 178.071 175.900 0.004 0.000 1.129 103 Y CA 1.220 59.340 58.100 0.032 0.000 1.144 103 Y CB -0.907 37.323 38.460 -0.383 0.000 0.995 103 Y HN -0.231 nan 8.280 nan 0.000 0.513 104 L N -0.001 121.280 121.223 0.097 0.000 1.990 104 L HA -0.290 4.046 4.340 -0.007 0.000 0.213 104 L C 1.799 178.673 176.870 0.006 0.000 1.072 104 L CA 2.334 57.183 54.840 0.014 0.000 0.755 104 L CB -0.632 41.369 42.059 -0.097 0.000 0.889 104 L HN 0.292 nan 8.230 nan 0.000 0.432 105 D N -0.147 120.238 120.400 -0.024 0.000 2.117 105 D HA -0.198 4.438 4.640 -0.007 0.000 0.197 105 D C 1.784 178.068 176.300 -0.027 0.000 0.987 105 D CA 1.367 55.345 54.000 -0.037 0.000 0.829 105 D CB -0.194 40.575 40.800 -0.052 0.000 0.961 105 D HN 0.376 nan 8.370 nan 0.000 0.460 106 D N -0.597 119.781 120.400 -0.036 0.000 2.097 106 D HA -0.119 4.517 4.640 -0.007 0.000 0.195 106 D C 1.742 177.988 176.300 -0.089 0.000 0.989 106 D CA 0.478 54.433 54.000 -0.075 0.000 0.827 106 D CB -0.328 40.411 40.800 -0.101 0.000 0.966 106 D HN 0.100 nan 8.370 nan 0.000 0.456 107 F N 1.369 121.175 119.950 -0.241 0.000 2.134 107 F HA -0.099 4.424 4.527 -0.006 0.000 0.299 107 F C 2.097 177.901 175.800 0.007 0.000 1.097 107 F CA 1.339 59.271 58.000 -0.113 0.000 1.264 107 F CB 0.057 38.974 39.000 -0.139 0.000 1.001 107 F HN -0.182 nan 8.300 nan 0.000 0.479 108 K N 0.093 120.630 120.400 0.228 0.000 2.063 108 K HA -0.251 4.065 4.320 -0.007 0.000 0.208 108 K C 2.211 178.821 176.600 0.017 0.000 1.048 108 K CA 1.812 58.182 56.287 0.138 0.000 0.928 108 K CB -0.231 32.307 32.500 0.063 0.000 0.713 108 K HN 0.198 nan 8.250 nan 0.000 0.442 109 K N 1.287 121.662 120.400 -0.041 0.000 2.001 109 K HA -0.208 4.108 4.320 -0.007 0.000 0.208 109 K C 2.114 178.620 176.600 -0.156 0.000 1.048 109 K CA 1.648 57.885 56.287 -0.084 0.000 0.932 109 K CB -0.014 32.437 32.500 -0.083 0.000 0.715 109 K HN 0.099 nan 8.250 nan 0.000 0.437 110 E N -0.519 119.522 120.200 -0.264 0.000 2.118 110 E HA -0.217 4.129 4.350 -0.007 0.000 0.195 110 E C 1.077 177.301 176.600 -0.627 0.000 0.992 110 E CA 1.182 57.298 56.400 -0.473 0.000 0.804 110 E CB 0.116 29.417 29.700 -0.665 0.000 0.741 110 E HN 0.481 nan 8.360 nan 0.000 0.458 111 H N -0.353 118.560 119.070 -0.261 0.000 2.594 111 H HA 0.159 4.711 4.556 -0.007 0.000 0.279 111 H C -0.092 175.185 175.328 -0.084 0.000 1.042 111 H CA -0.053 55.871 56.048 -0.206 0.000 1.177 111 H CB 0.398 29.969 29.762 -0.318 0.000 1.524 111 H HN 0.119 nan 8.280 nan 0.000 0.537 112 N N 1.476 120.174 118.700 -0.004 0.000 2.642 112 N HA -0.181 4.555 4.740 -0.007 0.000 0.269 112 N C -0.753 174.786 175.510 0.047 0.000 1.073 112 N CA 0.542 53.598 53.050 0.010 0.000 0.748 112 N CB -1.196 37.287 38.487 -0.008 0.000 0.894 112 N HN 0.397 nan 8.380 nan 0.000 0.548 113 L N 0.312 121.579 121.223 0.074 0.000 2.346 113 L HA 0.371 4.707 4.340 -0.007 0.000 0.276 113 L C 0.481 177.379 176.870 0.047 0.000 1.006 113 L CA -0.853 54.036 54.840 0.081 0.000 0.817 113 L CB 1.583 43.730 42.059 0.145 0.000 1.272 113 L HN -0.087 nan 8.230 nan 0.000 0.421 114 D N 4.696 125.115 120.400 0.030 0.000 2.713 114 D HA 0.301 4.937 4.640 -0.007 0.000 0.229 114 D C -0.129 176.174 176.300 0.004 0.000 1.136 114 D CA 0.270 54.276 54.000 0.010 0.000 1.010 114 D CB 0.133 40.936 40.800 0.006 0.000 1.084 114 D HN 0.361 nan 8.370 nan 0.000 0.495 115 I N -2.828 117.742 120.570 0.001 0.000 2.846 115 I HA 0.695 4.861 4.170 -0.007 0.000 0.307 115 I C -0.149 175.935 176.117 -0.055 0.000 1.053 115 I CA -0.724 60.566 61.300 -0.018 0.000 1.050 115 I CB 2.707 40.705 38.000 -0.003 0.000 1.239 115 I HN -0.223 nan 8.210 nan 0.000 0.439 116 T N 1.742 116.243 114.554 -0.088 0.000 2.868 116 T HA 0.262 4.608 4.350 -0.007 0.000 0.306 116 T C -1.087 173.500 174.700 -0.190 0.000 1.224 116 T CA -0.590 61.425 62.100 -0.141 0.000 1.012 116 T CB 1.651 70.442 68.868 -0.129 0.000 1.221 116 T HN 0.892 nan 8.240 nan 0.000 0.499 117 E N 2.784 122.811 120.200 -0.289 0.000 2.374 117 E HA 0.378 4.724 4.350 -0.007 0.000 0.260 117 E C -0.242 176.220 176.600 -0.230 0.000 1.101 117 E CA -0.410 55.789 56.400 -0.336 0.000 0.907 117 E CB 1.266 30.531 29.700 -0.726 0.000 1.014 117 E HN 0.323 nan 8.360 nan 0.000 0.427 118 V N 0.762 120.603 119.914 -0.121 0.000 3.134 118 V HA 0.222 4.338 4.120 -0.007 0.000 0.222 118 V C 0.110 176.355 176.094 0.251 0.000 1.247 118 V CA 0.922 63.202 62.300 -0.034 0.000 1.281 118 V CB -0.225 31.495 31.823 -0.171 0.000 1.169 118 V HN 0.711 nan 8.190 nan 0.000 0.512 119 F N -0.854 119.255 119.950 0.266 0.000 2.626 119 F HA 0.787 5.311 4.527 -0.005 0.000 0.311 119 F C -0.658 174.996 175.800 -0.243 0.000 1.088 119 F CA -1.458 56.581 58.000 0.065 0.000 0.949 119 F CB 0.993 39.972 39.000 -0.036 0.000 1.322 119 F HN -0.068 nan 8.300 nan 0.000 0.461 120 Q N 1.203 120.768 119.800 -0.393 0.000 2.212 120 Q HA 0.733 5.069 4.340 -0.007 0.000 0.238 120 Q C -0.746 175.118 176.000 -0.227 0.000 0.955 120 Q CA -1.146 54.266 55.803 -0.651 0.000 0.906 120 Q CB 2.454 30.610 28.738 -0.971 0.000 1.215 120 Q HN 0.732 nan 8.270 nan 0.000 0.478 121 V N -2.351 117.420 119.914 -0.239 0.000 3.078 121 V HA 0.581 4.697 4.120 -0.007 0.000 0.311 121 V C -2.801 173.300 176.094 0.012 0.000 1.138 121 V CA -3.094 59.200 62.300 -0.009 0.000 1.007 121 V CB 1.561 33.424 31.823 0.067 0.000 1.045 121 V HN 0.568 nan 8.190 nan 0.000 0.432 122 P HA 0.274 nan 4.420 nan 0.000 0.263 122 P C -0.433 177.071 177.300 0.339 0.000 1.195 122 P CA 0.757 63.962 63.100 0.175 0.000 0.762 122 P CB 0.270 32.109 31.700 0.231 0.000 0.799 123 T N 2.277 116.952 114.554 0.201 0.000 2.841 123 T HA 0.574 4.920 4.350 -0.007 0.000 0.283 123 T C -0.232 174.196 174.700 -0.453 0.000 1.000 123 T CA -0.512 61.610 62.100 0.038 0.000 0.977 123 T CB 1.492 70.388 68.868 0.047 0.000 0.979 123 T HN 0.268 nan 8.240 nan 0.000 0.446 124 A N 5.546 127.844 122.820 -0.871 0.000 2.444 124 A HA 0.511 4.827 4.320 -0.007 0.000 0.273 124 A C -1.931 175.387 177.584 -0.444 0.000 1.136 124 A CA -1.173 50.227 52.037 -1.061 0.000 0.799 124 A CB -0.413 18.063 19.000 -0.872 0.000 1.081 124 A HN 0.537 nan 8.150 nan 0.000 0.509 125 P HA 0.138 nan 4.420 nan 0.000 0.269 125 P C -0.302 176.913 177.300 -0.142 0.000 1.215 125 P CA -0.339 62.623 63.100 -0.231 0.000 0.780 125 P CB 0.708 32.261 31.700 -0.244 0.000 0.898 126 L N 1.869 123.014 121.223 -0.130 0.000 2.397 126 L HA 0.596 4.932 4.340 -0.007 0.000 0.271 126 L C 0.304 177.117 176.870 -0.094 0.000 1.148 126 L CA 0.623 55.423 54.840 -0.067 0.000 0.825 126 L CB 0.156 42.150 42.059 -0.108 0.000 1.117 126 L HN 0.630 nan 8.230 nan 0.000 0.456 127 G N 4.823 113.607 108.800 -0.027 0.000 2.696 127 G HA2 0.496 4.452 3.960 -0.007 0.000 0.295 127 G HA3 0.496 4.452 3.960 -0.007 0.000 0.295 127 G C -2.026 172.742 174.900 -0.219 0.000 1.398 127 G CA -0.692 44.252 45.100 -0.260 0.000 0.920 127 G HN 0.635 nan 8.290 nan 0.000 0.492 128 L N 1.699 122.771 121.223 -0.251 0.000 2.257 128 L HA 0.670 5.006 4.340 -0.007 0.000 0.290 128 L C -1.395 175.383 176.870 -0.154 0.000 1.044 128 L CA -1.358 53.438 54.840 -0.072 0.000 0.810 128 L CB -0.441 41.565 42.059 -0.089 0.000 1.193 128 L HN 0.511 nan 8.230 nan 0.000 0.425 129 Y N 5.128 125.518 120.300 0.149 0.000 2.534 129 Y HA 0.575 5.120 4.550 -0.007 0.000 0.329 129 Y C -1.950 174.103 175.900 0.255 0.000 1.154 129 Y CA -2.507 55.691 58.100 0.164 0.000 1.192 129 Y CB 0.762 39.289 38.460 0.111 0.000 1.275 129 Y HN 0.553 nan 8.280 nan 0.000 0.491 130 P HA 0.087 nan 4.420 nan 0.000 0.267 130 P C -0.124 177.277 177.300 0.170 0.000 1.205 130 P CA 0.407 63.681 63.100 0.289 0.000 0.765 130 P CB 0.919 32.742 31.700 0.205 0.000 0.828 131 G N 2.942 111.762 108.800 0.034 0.000 3.345 131 G HA2 0.091 4.047 3.960 -0.007 0.000 0.202 131 G HA3 0.091 4.047 3.960 -0.007 0.000 0.202 131 G C 0.739 175.587 174.900 -0.088 0.000 1.740 131 G CA -0.194 44.893 45.100 -0.022 0.000 0.806 131 G HN 0.279 nan 8.290 nan 0.000 0.718 132 K N -0.536 119.772 120.400 -0.154 0.000 2.217 132 K HA 0.211 4.527 4.320 -0.007 0.000 0.202 132 K C 0.586 177.079 176.600 -0.178 0.000 1.051 132 K CA 0.271 56.477 56.287 -0.135 0.000 0.952 132 K CB -0.132 32.292 32.500 -0.126 0.000 0.736 132 K HN 0.105 nan 8.250 nan 0.000 0.453 133 L N 1.007 122.020 121.223 -0.349 0.000 2.307 133 L HA 0.171 4.507 4.340 -0.007 0.000 0.282 133 L C 0.535 177.314 176.870 -0.152 0.000 1.051 133 L CA -0.362 54.278 54.840 -0.333 0.000 0.804 133 L CB 1.371 43.047 42.059 -0.639 0.000 1.197 133 L HN -0.188 nan 8.230 nan 0.000 0.431 134 K N 0.486 120.900 120.400 0.023 0.000 2.358 134 K HA 0.176 4.492 4.320 -0.007 0.000 0.197 134 K C -0.084 176.642 176.600 0.210 0.000 1.025 134 K CA 0.032 56.391 56.287 0.120 0.000 1.104 134 K CB 0.691 33.236 32.500 0.075 0.000 0.855 134 K HN 0.432 nan 8.250 nan 0.000 0.531 135 S N -0.593 115.281 115.700 0.291 0.000 2.536 135 S HA 0.328 4.794 4.470 -0.007 0.000 0.271 135 S C 0.473 175.302 174.600 0.382 0.000 1.134 135 S CA -0.748 57.619 58.200 0.278 0.000 0.897 135 S CB 0.677 63.977 63.200 0.167 0.000 1.094 135 S HN 0.068 nan 8.310 nan 0.000 0.473 136 L N 2.672 124.043 121.223 0.247 0.000 2.127 136 L HA -0.073 4.263 4.340 -0.007 0.000 0.211 136 L C 2.573 179.587 176.870 0.241 0.000 1.089 136 L CA 1.987 56.950 54.840 0.205 0.000 0.757 136 L CB -0.511 41.603 42.059 0.092 0.000 0.899 136 L HN 0.920 nan 8.230 nan 0.000 0.434 137 E N 1.010 121.316 120.200 0.176 0.000 2.209 137 E HA -0.255 4.091 4.350 -0.007 0.000 0.196 137 E C 1.667 178.336 176.600 0.115 0.000 0.993 137 E CA 1.459 57.935 56.400 0.126 0.000 0.819 137 E CB -0.143 29.613 29.700 0.094 0.000 0.745 137 E HN 0.496 nan 8.360 nan 0.000 0.477 138 E N 0.482 120.785 120.200 0.171 0.000 2.502 138 E HA 0.033 4.380 4.350 -0.007 0.000 0.194 138 E C 0.098 176.762 176.600 0.107 0.000 1.062 138 E CA 0.283 56.761 56.400 0.131 0.000 0.867 138 E CB 0.309 30.087 29.700 0.131 0.000 0.888 138 E HN 0.226 nan 8.360 nan 0.000 0.510 139 V N 1.649 121.617 119.914 0.089 0.000 3.178 139 V HA 0.012 4.128 4.120 -0.007 0.000 0.306 139 V C 0.273 176.260 176.094 -0.179 0.000 1.107 139 V CA 0.018 62.227 62.300 -0.152 0.000 1.195 139 V CB 0.180 31.521 31.823 -0.804 0.000 0.993 139 V HN 0.165 nan 8.190 nan 0.000 0.493 140 K N 0.318 120.592 120.400 -0.211 0.000 2.571 140 K HA 0.369 4.685 4.320 -0.007 0.000 0.289 140 K C -1.114 175.390 176.600 -0.161 0.000 1.028 140 K CA -0.949 55.244 56.287 -0.156 0.000 0.895 140 K CB 1.442 33.889 32.500 -0.089 0.000 1.534 140 K HN 0.545 nan 8.250 nan 0.000 0.421 141 D N 0.141 120.473 120.400 -0.113 0.000 2.520 141 D HA 0.050 4.686 4.640 -0.007 0.000 0.243 141 D C 0.774 177.031 176.300 -0.073 0.000 1.160 141 D CA 2.775 56.722 54.000 -0.088 0.000 0.877 141 D CB 0.295 41.061 40.800 -0.058 0.000 1.150 141 D HN 0.798 nan 8.370 nan 0.000 0.494 142 G N 2.669 111.430 108.800 -0.065 0.000 2.176 142 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.253 142 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.253 142 G C 0.512 175.388 174.900 -0.041 0.000 0.979 142 G CA 0.299 45.374 45.100 -0.041 0.000 0.641 142 G HN 0.587 nan 8.290 nan 0.000 0.530 143 S N 1.358 117.015 115.700 -0.072 0.000 2.558 143 S HA 0.456 4.922 4.470 -0.007 0.000 0.288 143 S C 0.905 175.516 174.600 0.018 0.000 1.318 143 S CA 0.769 58.940 58.200 -0.048 0.000 1.056 143 S CB 0.842 63.995 63.200 -0.078 0.000 0.853 143 S HN 1.176 nan 8.310 nan 0.000 0.505 144 T N -0.021 114.557 114.554 0.040 0.000 2.837 144 T HA 0.640 4.986 4.350 -0.007 0.000 0.285 144 T C -0.464 174.341 174.700 0.175 0.000 0.984 144 T CA -0.781 61.369 62.100 0.083 0.000 1.049 144 T CB 0.848 69.743 68.868 0.045 0.000 0.947 144 T HN 0.245 nan 8.240 nan 0.000 0.472 145 V N 3.248 123.284 119.914 0.203 0.000 2.531 145 V HA 0.538 4.654 4.120 -0.007 0.000 0.301 145 V C 0.317 176.531 176.094 0.201 0.000 1.034 145 V CA -0.992 61.468 62.300 0.267 0.000 0.865 145 V CB 1.891 33.899 31.823 0.308 0.000 0.995 145 V HN 1.212 nan 8.190 nan 0.000 0.424 146 S N 3.592 119.406 115.700 0.190 0.000 2.586 146 S HA 0.910 5.376 4.470 -0.007 0.000 0.274 146 S C -0.174 174.531 174.600 0.176 0.000 1.281 146 S CA -0.142 58.154 58.200 0.160 0.000 1.035 146 S CB 1.883 65.158 63.200 0.126 0.000 0.962 146 S HN 1.495 nan 8.310 nan 0.000 0.512 147 A N 2.337 125.274 122.820 0.195 0.000 2.549 147 A HA 0.836 5.152 4.320 -0.007 0.000 0.297 147 A C -3.091 174.645 177.584 0.253 0.000 1.061 147 A CA -1.959 50.214 52.037 0.227 0.000 0.690 147 A CB 1.205 20.372 19.000 0.277 0.000 1.287 147 A HN 0.660 nan 8.150 nan 0.000 0.402 148 P HA 0.105 nan 4.420 nan 0.000 0.271 148 P C -0.228 177.249 177.300 0.294 0.000 1.218 148 P CA 0.016 63.261 63.100 0.241 0.000 0.780 148 P CB 0.758 32.622 31.700 0.273 0.000 0.901 149 N N 0.879 119.692 118.700 0.190 0.000 2.280 149 N HA -0.041 4.695 4.740 -0.007 0.000 0.192 149 N C -0.141 175.433 175.510 0.108 0.000 1.109 149 N CA 0.064 53.167 53.050 0.089 0.000 0.855 149 N CB -0.403 38.088 38.487 0.006 0.000 0.974 149 N HN 0.360 nan 8.380 nan 0.000 0.482 150 D N 1.208 121.746 120.400 0.230 0.000 2.345 150 D HA 0.076 4.713 4.640 -0.007 0.000 0.247 150 D C -1.545 174.915 176.300 0.266 0.000 1.108 150 D CA -1.273 52.879 54.000 0.254 0.000 0.894 150 D CB 1.679 42.720 40.800 0.401 0.000 1.203 150 D HN -0.021 nan 8.370 nan 0.000 0.430 151 P HA -0.301 nan 4.420 nan 0.000 0.215 151 P C 1.586 179.041 177.300 0.259 0.000 1.163 151 P CA 2.049 65.273 63.100 0.205 0.000 0.894 151 P CB -0.070 31.698 31.700 0.113 0.000 0.791 152 S N -0.802 115.056 115.700 0.263 0.000 2.382 152 S HA -0.141 4.325 4.470 -0.007 0.000 0.228 152 S C 1.970 176.754 174.600 0.307 0.000 1.027 152 S CA 1.196 59.586 58.200 0.317 0.000 0.991 152 S CB -1.255 62.201 63.200 0.426 0.000 0.823 152 S HN 0.114 nan 8.310 nan 0.000 0.469 153 N N 0.283 119.187 118.700 0.340 0.000 2.333 153 N HA 0.093 4.829 4.740 -0.007 0.000 0.178 153 N C 1.360 176.974 175.510 0.174 0.000 1.018 153 N CA 0.846 54.036 53.050 0.233 0.000 0.882 153 N CB -0.410 38.266 38.487 0.316 0.000 0.984 153 N HN 0.479 nan 8.380 nan 0.000 0.434 154 F N 2.547 122.562 119.950 0.108 0.000 2.171 154 F HA -0.069 4.454 4.527 -0.007 0.000 0.300 154 F C 2.296 178.123 175.800 0.044 0.000 1.090 154 F CA 1.006 59.052 58.000 0.077 0.000 1.293 154 F CB -0.342 38.709 39.000 0.085 0.000 1.013 154 F HN -0.023 nan 8.300 nan 0.000 0.486 155 A N 0.840 123.712 122.820 0.087 0.000 1.948 155 A HA -0.238 4.078 4.320 -0.007 0.000 0.220 155 A C 2.367 179.876 177.584 -0.126 0.000 1.177 155 A CA 1.851 53.883 52.037 -0.009 0.000 0.636 155 A CB -0.742 18.317 19.000 0.098 0.000 0.815 155 A HN 0.457 nan 8.150 nan 0.000 0.449 156 R N -0.735 119.665 120.500 -0.166 0.000 2.120 156 R HA -0.086 4.250 4.340 -0.007 0.000 0.234 156 R C 1.989 178.156 176.300 -0.220 0.000 1.123 156 R CA 1.460 57.407 56.100 -0.255 0.000 0.975 156 R CB -0.595 29.433 30.300 -0.454 0.000 0.866 156 R HN 0.450 nan 8.270 nan 0.000 0.446 157 V N 1.549 121.306 119.914 -0.262 0.000 2.379 157 V HA -0.184 3.932 4.120 -0.007 0.000 0.245 157 V C 2.372 178.289 176.094 -0.294 0.000 1.044 157 V CA 1.431 63.571 62.300 -0.265 0.000 1.036 157 V CB -0.396 31.244 31.823 -0.304 0.000 0.664 157 V HN 0.263 nan 8.190 nan 0.000 0.453 158 L N -0.425 120.566 121.223 -0.386 0.000 2.046 158 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 158 L C 2.492 179.265 176.870 -0.163 0.000 1.077 158 L CA 1.111 55.788 54.840 -0.271 0.000 0.747 158 L CB -0.621 41.283 42.059 -0.257 0.000 0.896 158 L HN 0.209 nan 8.230 nan 0.000 0.432 159 V N -0.252 119.580 119.914 -0.137 0.000 2.407 159 V HA -0.333 3.783 4.120 -0.007 0.000 0.248 159 V C 2.401 178.432 176.094 -0.106 0.000 1.055 159 V CA 1.907 64.156 62.300 -0.086 0.000 1.049 159 V CB -0.317 31.482 31.823 -0.040 0.000 0.662 159 V HN 0.463 nan 8.190 nan 0.000 0.455 160 M N -0.821 118.699 119.600 -0.133 0.000 2.175 160 M HA -0.116 4.361 4.480 -0.007 0.000 0.264 160 M C 1.997 178.083 176.300 -0.357 0.000 1.063 160 M CA 1.814 57.017 55.300 -0.162 0.000 1.119 160 M CB -0.072 32.461 32.600 -0.112 0.000 1.377 160 M HN 0.262 nan 8.290 nan 0.000 0.415 161 L N -0.143 120.904 121.223 -0.293 0.000 2.141 161 L HA -0.189 4.147 4.340 -0.007 0.000 0.209 161 L C 1.901 178.622 176.870 -0.248 0.000 1.094 161 L CA 1.432 56.089 54.840 -0.305 0.000 0.763 161 L CB -0.740 41.253 42.059 -0.110 0.000 0.908 161 L HN 0.394 nan 8.230 nan 0.000 0.437 162 D N 0.116 120.411 120.400 -0.176 0.000 2.123 162 D HA -0.193 4.443 4.640 -0.007 0.000 0.200 162 D C 1.982 178.185 176.300 -0.162 0.000 0.976 162 D CA 1.014 54.943 54.000 -0.119 0.000 0.831 162 D CB 0.219 40.974 40.800 -0.074 0.000 0.974 162 D HN 0.290 nan 8.370 nan 0.000 0.469 163 E N -0.217 119.855 120.200 -0.213 0.000 2.150 163 E HA -0.096 4.250 4.350 -0.007 0.000 0.193 163 E C 2.020 178.389 176.600 -0.385 0.000 0.985 163 E CA 0.494 56.764 56.400 -0.216 0.000 0.814 163 E CB 0.007 29.635 29.700 -0.120 0.000 0.752 163 E HN 0.413 nan 8.360 nan 0.000 0.466 164 L N -0.327 120.511 121.223 -0.642 0.000 2.492 164 L HA 0.081 4.417 4.340 -0.007 0.000 0.223 164 L C 1.449 178.052 176.870 -0.444 0.000 1.132 164 L CA 0.449 54.782 54.840 -0.845 0.000 0.850 164 L CB -0.104 41.010 42.059 -1.576 0.000 0.966 164 L HN 0.326 nan 8.230 nan 0.000 0.454 165 G N -1.444 107.220 108.800 -0.225 0.000 2.148 165 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.254 165 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.254 165 G C 0.362 175.377 174.900 0.192 0.000 0.981 165 G CA 0.238 45.334 45.100 -0.008 0.000 0.670 165 G HN 0.321 nan 8.290 nan 0.000 0.528 166 W N 0.270 121.493 121.300 -0.129 0.000 2.576 166 W HA 0.465 5.121 4.660 -0.006 0.000 0.270 166 W C 1.752 178.231 176.519 -0.067 0.000 1.255 166 W CA 0.777 58.062 57.345 -0.100 0.000 1.314 166 W CB -0.247 29.138 29.460 -0.126 0.000 1.101 166 W HN 0.630 nan 8.180 nan 0.000 0.595 167 I N -2.154 118.502 120.570 0.142 0.000 3.279 167 I HA 0.665 4.831 4.170 -0.007 0.000 0.315 167 I C -0.938 175.197 176.117 0.031 0.000 1.187 167 I CA -1.548 59.796 61.300 0.073 0.000 0.953 167 I CB 2.298 40.332 38.000 0.057 0.000 1.279 167 I HN -0.405 nan 8.210 nan 0.000 0.465 168 K N 3.034 123.448 120.400 0.023 0.000 2.545 168 K HA 0.609 4.925 4.320 -0.007 0.000 0.252 168 K C -1.853 174.753 176.600 0.010 0.000 0.948 168 K CA -0.365 55.928 56.287 0.011 0.000 0.827 168 K CB 1.300 33.808 32.500 0.014 0.000 1.128 168 K HN 0.771 nan 8.250 nan 0.000 0.429 169 L N 3.905 125.129 121.223 0.002 0.000 2.395 169 L HA 0.374 4.710 4.340 -0.007 0.000 0.269 169 L C 0.450 177.325 176.870 0.009 0.000 1.133 169 L CA -0.639 54.205 54.840 0.006 0.000 0.812 169 L CB 0.861 42.919 42.059 -0.001 0.000 1.125 169 L HN 0.537 nan 8.230 nan 0.000 0.452 170 K N 1.731 122.139 120.400 0.014 0.000 2.436 170 K HA 0.039 4.355 4.320 -0.007 0.000 0.275 170 K C -0.617 175.989 176.600 0.010 0.000 0.999 170 K CA -0.440 55.854 56.287 0.013 0.000 0.980 170 K CB 0.282 32.792 32.500 0.016 0.000 0.919 170 K HN 0.436 nan 8.250 nan 0.000 0.484 171 D N 0.599 121.004 120.400 0.009 0.000 2.382 171 D HA 0.044 4.680 4.640 -0.007 0.000 0.240 171 D C 1.278 177.583 176.300 0.008 0.000 1.146 171 D CA 0.894 54.898 54.000 0.007 0.000 0.897 171 D CB 0.956 41.760 40.800 0.006 0.000 1.197 171 D HN 0.789 nan 8.370 nan 0.000 0.432 172 G N 0.670 109.474 108.800 0.007 0.000 2.168 172 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.263 172 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.263 172 G C 0.498 175.404 174.900 0.009 0.000 0.977 172 G CA 0.793 45.897 45.100 0.007 0.000 0.659 172 G HN 0.592 nan 8.290 nan 0.000 0.533 173 I N -1.595 118.983 120.570 0.012 0.000 2.764 173 I HA 0.619 4.785 4.170 -0.007 0.000 0.294 173 I C 0.277 176.404 176.117 0.017 0.000 1.045 173 I CA -1.872 59.438 61.300 0.016 0.000 1.340 173 I CB 0.658 38.670 38.000 0.020 0.000 1.436 173 I HN -0.005 nan 8.210 nan 0.000 0.567 174 N N 5.561 124.273 118.700 0.020 0.000 2.416 174 N HA 0.213 4.949 4.740 -0.007 0.000 0.265 174 N C -1.603 173.926 175.510 0.032 0.000 1.195 174 N CA -2.218 50.844 53.050 0.021 0.000 0.943 174 N CB 0.672 39.171 38.487 0.020 0.000 1.115 174 N HN 0.496 nan 8.380 nan 0.000 0.481 175 P HA -0.141 nan 4.420 nan 0.000 0.218 175 P C 1.385 178.731 177.300 0.078 0.000 1.149 175 P CA 1.014 64.142 63.100 0.047 0.000 0.817 175 P CB 0.371 32.099 31.700 0.046 0.000 0.785 176 L N -0.080 121.189 121.223 0.077 0.000 2.265 176 L HA -0.058 4.278 4.340 -0.007 0.000 0.215 176 L C 1.889 178.826 176.870 0.112 0.000 1.117 176 L CA 1.997 56.903 54.840 0.111 0.000 0.782 176 L CB -1.254 40.834 42.059 0.049 0.000 0.914 176 L HN 0.187 nan 8.230 nan 0.000 0.441 177 T N -3.794 110.809 114.554 0.082 0.000 3.200 177 T HA 0.470 4.816 4.350 -0.007 0.000 0.284 177 T C 0.568 175.321 174.700 0.089 0.000 1.009 177 T CA -0.114 62.037 62.100 0.085 0.000 0.907 177 T CB 0.199 69.101 68.868 0.057 0.000 1.120 177 T HN 0.122 nan 8.240 nan 0.000 0.534 178 A N 2.072 124.940 122.820 0.081 0.000 2.567 178 A HA 0.539 4.855 4.320 -0.007 0.000 0.240 178 A C 0.780 178.444 177.584 0.133 0.000 1.053 178 A CA 0.072 52.153 52.037 0.073 0.000 0.755 178 A CB -0.179 18.840 19.000 0.031 0.000 0.978 178 A HN 0.993 nan 8.150 nan 0.000 0.507 179 S N 1.635 117.421 115.700 0.145 0.000 2.697 179 S HA 0.524 4.990 4.470 -0.007 0.000 0.289 179 S C 0.564 175.290 174.600 0.210 0.000 1.149 179 S CA -0.678 57.661 58.200 0.232 0.000 0.850 179 S CB 1.338 64.630 63.200 0.154 0.000 1.151 179 S HN 0.593 nan 8.310 nan 0.000 0.491 180 K N 0.279 120.834 120.400 0.258 0.000 2.152 180 K HA -0.084 4.232 4.320 -0.007 0.000 0.206 180 K C 2.122 178.787 176.600 0.107 0.000 1.048 180 K CA 1.394 57.795 56.287 0.191 0.000 0.933 180 K CB -0.635 31.966 32.500 0.169 0.000 0.721 180 K HN 0.695 nan 8.250 nan 0.000 0.447 181 A N 1.501 124.373 122.820 0.085 0.000 2.067 181 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 181 A C 1.286 178.901 177.584 0.051 0.000 1.158 181 A CA 1.439 53.510 52.037 0.056 0.000 0.661 181 A CB -0.110 18.916 19.000 0.044 0.000 0.801 181 A HN 0.176 nan 8.150 nan 0.000 0.452 182 D N -0.284 120.153 120.400 0.061 0.000 2.349 182 D HA 0.098 4.734 4.640 -0.007 0.000 0.224 182 D C 0.266 176.590 176.300 0.039 0.000 1.029 182 D CA 0.265 54.292 54.000 0.046 0.000 0.879 182 D CB -0.002 40.827 40.800 0.047 0.000 0.906 182 D HN 0.449 nan 8.370 nan 0.000 0.528 183 I N 1.315 121.914 120.570 0.047 0.000 2.436 183 I HA 0.046 4.212 4.170 -0.007 0.000 0.289 183 I C 1.517 177.653 176.117 0.032 0.000 1.083 183 I CA -0.438 60.885 61.300 0.040 0.000 1.372 183 I CB 1.607 39.638 38.000 0.052 0.000 1.408 183 I HN -0.155 nan 8.210 nan 0.000 0.516 184 A N 6.074 128.909 122.820 0.025 0.000 1.874 184 A HA 0.033 4.349 4.320 -0.007 0.000 0.214 184 A C 0.592 178.189 177.584 0.021 0.000 1.189 184 A CA 1.052 53.101 52.037 0.021 0.000 0.615 184 A CB 0.016 19.026 19.000 0.016 0.000 0.830 184 A HN 0.774 nan 8.150 nan 0.000 0.443 185 E N -0.917 119.297 120.200 0.023 0.000 2.321 185 E HA 0.220 4.566 4.350 -0.007 0.000 0.278 185 E C -1.457 175.161 176.600 0.030 0.000 0.902 185 E CA -0.717 55.698 56.400 0.024 0.000 0.758 185 E CB 1.068 30.779 29.700 0.019 0.000 1.213 185 E HN 0.185 nan 8.360 nan 0.000 0.426 186 N N 4.094 122.813 118.700 0.032 0.000 3.188 186 N HA 0.109 4.845 4.740 -0.007 0.000 0.279 186 N C 0.666 176.195 175.510 0.031 0.000 1.213 186 N CA 0.035 53.108 53.050 0.039 0.000 1.138 186 N CB 0.115 38.625 38.487 0.039 0.000 1.417 186 N HN 0.649 nan 8.380 nan 0.000 0.526 187 L N 0.932 122.176 121.223 0.036 0.000 2.054 187 L HA -0.258 4.079 4.340 -0.007 0.000 0.220 187 L C 1.397 178.271 176.870 0.006 0.000 1.081 187 L CA 1.576 56.432 54.840 0.027 0.000 0.780 187 L CB -0.211 41.875 42.059 0.045 0.000 0.893 187 L HN 0.352 nan 8.230 nan 0.000 0.438 188 K N -0.316 120.082 120.400 -0.002 0.000 2.498 188 K HA 0.176 4.493 4.320 -0.007 0.000 0.207 188 K C -0.239 176.326 176.600 -0.057 0.000 1.033 188 K CA -0.121 56.127 56.287 -0.065 0.000 1.138 188 K CB 0.222 32.613 32.500 -0.181 0.000 0.860 188 K HN 0.295 nan 8.250 nan 0.000 0.490 189 N N 1.608 120.299 118.700 -0.016 0.000 2.714 189 N HA -0.203 4.533 4.740 -0.007 0.000 0.252 189 N C -0.709 174.798 175.510 -0.005 0.000 1.014 189 N CA 0.170 53.217 53.050 -0.005 0.000 0.735 189 N CB -1.097 37.382 38.487 -0.014 0.000 0.924 189 N HN 0.315 nan 8.380 nan 0.000 0.540 190 I N 0.662 121.240 120.570 0.012 0.000 2.556 190 I HA -0.001 4.165 4.170 -0.007 0.000 0.284 190 I C 0.691 176.845 176.117 0.062 0.000 1.114 190 I CA 0.069 61.389 61.300 0.033 0.000 1.418 190 I CB 0.523 38.577 38.000 0.089 0.000 1.394 190 I HN -0.002 nan 8.210 nan 0.000 0.552 191 K N 8.304 128.740 120.400 0.060 0.000 2.263 191 K HA 0.417 4.733 4.320 -0.007 0.000 0.282 191 K C -0.407 176.257 176.600 0.105 0.000 1.089 191 K CA -0.216 56.112 56.287 0.070 0.000 0.907 191 K CB 0.614 33.143 32.500 0.048 0.000 1.148 191 K HN 0.506 nan 8.250 nan 0.000 0.470 192 I N 3.367 124.016 120.570 0.132 0.000 2.322 192 I HA 0.055 4.222 4.170 -0.007 0.000 0.292 192 I C 0.123 176.341 176.117 0.168 0.000 1.060 192 I CA -0.802 60.605 61.300 0.179 0.000 1.309 192 I CB 0.796 38.943 38.000 0.245 0.000 1.415 192 I HN 0.040 nan 8.210 nan 0.000 0.492 193 V N 7.062 127.067 119.914 0.152 0.000 2.406 193 V HA 0.185 4.301 4.120 -0.007 0.000 0.272 193 V C 0.274 176.450 176.094 0.137 0.000 1.043 193 V CA -0.496 61.874 62.300 0.117 0.000 0.915 193 V CB 0.907 32.785 31.823 0.090 0.000 0.988 193 V HN 0.684 nan 8.190 nan 0.000 0.466 194 E N 5.053 125.313 120.200 0.099 0.000 2.175 194 E HA 0.722 5.068 4.350 -0.007 0.000 0.278 194 E C -1.220 175.413 176.600 0.054 0.000 0.969 194 E CA -0.547 55.907 56.400 0.090 0.000 0.796 194 E CB 1.988 31.688 29.700 0.001 0.000 1.104 194 E HN 0.441 nan 8.360 nan 0.000 0.395 195 L N 1.033 122.296 121.223 0.066 0.000 2.403 195 L HA 0.321 4.658 4.340 -0.007 0.000 0.253 195 L C -0.223 176.667 176.870 0.033 0.000 1.045 195 L CA -0.955 53.906 54.840 0.034 0.000 0.845 195 L CB 1.306 43.377 42.059 0.020 0.000 1.447 195 L HN 0.392 nan 8.230 nan 0.000 0.411 196 E N 0.294 120.494 120.200 -0.001 0.000 2.414 196 E HA 0.152 4.499 4.350 -0.007 0.000 0.263 196 E C 0.637 177.195 176.600 -0.070 0.000 1.000 196 E CA 0.396 56.787 56.400 -0.015 0.000 0.914 196 E CB 1.000 30.673 29.700 -0.044 0.000 0.948 196 E HN 0.684 nan 8.360 nan 0.000 0.444 197 A N 3.747 126.536 122.820 -0.051 0.000 1.927 197 A HA -0.301 4.015 4.320 -0.007 0.000 0.220 197 A C 2.165 179.432 177.584 -0.528 0.000 1.185 197 A CA 2.248 54.223 52.037 -0.103 0.000 0.639 197 A CB -0.704 18.338 19.000 0.071 0.000 0.820 197 A HN 0.724 nan 8.150 nan 0.000 0.451 198 A N -1.405 120.914 122.820 -0.834 0.000 2.121 198 A HA -0.107 4.209 4.320 -0.007 0.000 0.218 198 A C 1.931 179.178 177.584 -0.563 0.000 1.154 198 A CA 1.287 52.605 52.037 -1.199 0.000 0.679 198 A CB -0.328 18.195 19.000 -0.795 0.000 0.795 198 A HN 0.664 nan 8.150 nan 0.000 0.458 199 Q N -0.840 118.771 119.800 -0.316 0.000 2.360 199 Q HA 0.203 4.539 4.340 -0.007 0.000 0.202 199 Q C 1.438 177.370 176.000 -0.112 0.000 0.915 199 Q CA -0.061 55.640 55.803 -0.169 0.000 0.943 199 Q CB 0.036 28.713 28.738 -0.102 0.000 1.064 199 Q HN 0.658 nan 8.270 nan 0.000 0.511 200 L N 0.762 121.914 121.223 -0.118 0.000 2.017 200 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 200 L C -0.710 176.145 176.870 -0.025 0.000 1.073 200 L CA 1.541 56.363 54.840 -0.031 0.000 0.745 200 L CB -1.322 40.749 42.059 0.020 0.000 0.894 200 L HN 0.130 nan 8.230 nan 0.000 0.432 201 P HA -0.214 nan 4.420 nan 0.000 0.215 201 P C 0.829 178.104 177.300 -0.042 0.000 1.157 201 P CA 1.459 64.522 63.100 -0.062 0.000 0.874 201 P CB -0.175 31.487 31.700 -0.063 0.000 0.790 202 R N -0.378 120.098 120.500 -0.042 0.000 2.320 202 R HA 0.164 4.501 4.340 -0.007 0.000 0.211 202 R C 1.473 177.763 176.300 -0.016 0.000 0.931 202 R CA 0.911 56.994 56.100 -0.028 0.000 1.071 202 R CB -0.886 29.395 30.300 -0.032 0.000 1.025 202 R HN 0.198 nan 8.270 nan 0.000 0.495 203 S N 0.832 116.527 115.700 -0.008 0.000 2.489 203 S HA -0.004 4.463 4.470 -0.007 0.000 0.228 203 S C 1.760 176.370 174.600 0.017 0.000 0.995 203 S CA -0.137 58.068 58.200 0.008 0.000 0.934 203 S CB -0.097 63.118 63.200 0.025 0.000 0.771 203 S HN 0.350 nan 8.310 nan 0.000 0.522 204 R N 1.223 121.734 120.500 0.018 0.000 2.170 204 R HA -0.029 4.307 4.340 -0.007 0.000 0.242 204 R C 2.437 178.738 176.300 0.002 0.000 1.145 204 R CA 1.368 57.482 56.100 0.023 0.000 0.984 204 R CB -0.671 29.644 30.300 0.025 0.000 0.869 204 R HN 0.616 nan 8.270 nan 0.000 0.455 205 A N 0.704 123.521 122.820 -0.004 0.000 2.119 205 A HA -0.095 4.221 4.320 -0.007 0.000 0.217 205 A C 0.975 178.550 177.584 -0.015 0.000 1.153 205 A CA 1.155 53.185 52.037 -0.011 0.000 0.692 205 A CB 0.163 19.157 19.000 -0.010 0.000 0.799 205 A HN 0.184 nan 8.150 nan 0.000 0.458 206 D N -0.728 119.667 120.400 -0.009 0.000 2.433 206 D HA 0.214 4.850 4.640 -0.007 0.000 0.211 206 D C 0.295 176.589 176.300 -0.009 0.000 1.114 206 D CA 0.693 54.688 54.000 -0.009 0.000 0.837 206 D CB 0.828 41.627 40.800 -0.002 0.000 0.984 206 D HN 0.380 nan 8.370 nan 0.000 0.505 207 V N -2.450 117.457 119.914 -0.012 0.000 3.130 207 V HA 0.393 4.509 4.120 -0.007 0.000 0.310 207 V C 0.409 176.455 176.094 -0.080 0.000 1.158 207 V CA -0.817 61.475 62.300 -0.014 0.000 1.029 207 V CB 2.535 34.384 31.823 0.043 0.000 1.057 207 V HN -0.367 nan 8.190 nan 0.000 0.436 208 D N 0.550 120.864 120.400 -0.142 0.000 2.097 208 D HA 0.115 4.751 4.640 -0.007 0.000 0.197 208 D C -0.017 175.875 176.300 -0.679 0.000 0.984 208 D CA 2.200 55.932 54.000 -0.447 0.000 0.826 208 D CB -0.055 40.457 40.800 -0.479 0.000 0.973 208 D HN 0.525 nan 8.370 nan 0.000 0.460 209 F N -0.893 119.125 119.950 0.114 0.000 2.599 209 F HA 0.608 5.131 4.527 -0.007 0.000 0.311 209 F C -0.410 175.482 175.800 0.153 0.000 1.076 209 F CA -1.410 56.686 58.000 0.159 0.000 0.937 209 F CB 1.945 41.087 39.000 0.237 0.000 1.282 209 F HN -0.278 nan 8.300 nan 0.000 0.460 210 A N 1.447 124.487 122.820 0.367 0.000 2.343 210 A HA 0.757 5.073 4.320 -0.007 0.000 0.308 210 A C -1.567 176.199 177.584 0.304 0.000 1.092 210 A CA -0.722 51.479 52.037 0.273 0.000 0.751 210 A CB 1.147 20.265 19.000 0.197 0.000 1.203 210 A HN 0.534 nan 8.150 nan 0.000 0.452 211 V N 3.664 123.716 119.914 0.231 0.000 2.334 211 V HA 0.352 4.468 4.120 -0.007 0.000 0.267 211 V C -0.148 176.076 176.094 0.217 0.000 1.040 211 V CA -0.279 62.142 62.300 0.201 0.000 0.866 211 V CB 0.781 32.668 31.823 0.105 0.000 1.019 211 V HN 0.604 nan 8.190 nan 0.000 0.468 212 V N 4.497 124.595 119.914 0.305 0.000 2.513 212 V HA 0.379 4.495 4.120 -0.007 0.000 0.299 212 V C 0.171 176.409 176.094 0.241 0.000 1.035 212 V CA -1.081 61.361 62.300 0.236 0.000 0.889 212 V CB 1.869 33.755 31.823 0.104 0.000 0.988 212 V HN 0.869 nan 8.190 nan 0.000 0.440 213 N N 2.742 121.586 118.700 0.241 0.000 2.492 213 N HA 0.237 4.973 4.740 -0.007 0.000 0.260 213 N C 1.407 177.002 175.510 0.143 0.000 1.215 213 N CA 0.650 53.831 53.050 0.219 0.000 0.923 213 N CB 1.061 39.766 38.487 0.363 0.000 1.092 213 N HN 0.858 nan 8.380 nan 0.000 0.448 214 G N 1.916 110.740 108.800 0.040 0.000 2.440 214 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.218 214 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.218 214 G C 1.345 176.181 174.900 -0.106 0.000 1.154 214 G CA 0.905 45.970 45.100 -0.058 0.000 0.767 214 G HN 0.798 nan 8.290 nan 0.000 0.552 215 N N 0.100 118.704 118.700 -0.160 0.000 2.149 215 N HA -0.185 4.551 4.740 -0.007 0.000 0.188 215 N C 1.946 177.357 175.510 -0.165 0.000 1.019 215 N CA 1.598 54.505 53.050 -0.238 0.000 0.857 215 N CB -0.774 37.537 38.487 -0.293 0.000 0.997 215 N HN 0.530 nan 8.380 nan 0.000 0.426 216 Y N 1.125 121.434 120.300 0.016 0.000 2.263 216 Y HA 0.098 4.644 4.550 -0.006 0.000 0.292 216 Y C 2.942 178.812 175.900 -0.050 0.000 1.130 216 Y CA 0.809 58.900 58.100 -0.016 0.000 1.179 216 Y CB -0.141 38.306 38.460 -0.023 0.000 0.998 216 Y HN 0.188 nan 8.280 nan 0.000 0.532 217 A N 0.600 123.460 122.820 0.068 0.000 1.858 217 A HA -0.181 4.135 4.320 -0.007 0.000 0.216 217 A C 2.086 179.647 177.584 -0.039 0.000 1.190 217 A CA 1.672 53.663 52.037 -0.076 0.000 0.617 217 A CB -0.780 18.122 19.000 -0.163 0.000 0.827 217 A HN 0.348 nan 8.150 nan 0.000 0.443 218 I N 1.133 121.701 120.570 -0.003 0.000 2.179 218 I HA -0.194 3.972 4.170 -0.007 0.000 0.242 218 I C 2.668 178.808 176.117 0.038 0.000 1.088 218 I CA 2.157 63.477 61.300 0.032 0.000 1.357 218 I CB -1.530 36.511 38.000 0.067 0.000 1.051 218 I HN 0.513 nan 8.210 nan 0.000 0.409 219 S N 0.062 115.787 115.700 0.042 0.000 2.603 219 S HA -0.041 4.425 4.470 -0.007 0.000 0.229 219 S C 1.553 176.185 174.600 0.053 0.000 0.972 219 S CA 0.673 58.906 58.200 0.056 0.000 0.935 219 S CB -0.562 62.681 63.200 0.072 0.000 0.769 219 S HN 0.530 nan 8.310 nan 0.000 0.536 220 S N -0.337 115.385 115.700 0.037 0.000 2.568 220 S HA 0.547 5.013 4.470 -0.007 0.000 0.232 220 S C 1.312 175.908 174.600 -0.005 0.000 0.975 220 S CA 0.177 58.386 58.200 0.014 0.000 0.949 220 S CB -0.236 62.964 63.200 0.001 0.000 0.829 220 S HN 1.321 nan 8.310 nan 0.000 0.479 221 G N 1.308 110.109 108.800 0.001 0.000 2.143 221 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.249 221 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.249 221 G C -0.028 174.864 174.900 -0.014 0.000 0.981 221 G CA 0.457 45.556 45.100 -0.001 0.000 0.665 221 G HN 0.537 nan 8.290 nan 0.000 0.528 222 M N -0.293 119.282 119.600 -0.041 0.000 2.283 222 M HA 0.520 4.996 4.480 -0.007 0.000 0.314 222 M C 0.591 176.886 176.300 -0.008 0.000 1.153 222 M CA 0.027 55.284 55.300 -0.071 0.000 1.084 222 M CB 1.076 33.536 32.600 -0.233 0.000 1.468 222 M HN 0.020 nan 8.290 nan 0.000 0.474 223 K N 1.174 121.599 120.400 0.043 0.000 2.259 223 K HA 0.404 4.720 4.320 -0.007 0.000 0.252 223 K C 0.407 177.122 176.600 0.192 0.000 0.936 223 K CA -0.549 55.797 56.287 0.098 0.000 0.810 223 K CB 1.997 34.547 32.500 0.082 0.000 1.143 223 K HN 0.638 nan 8.250 nan 0.000 0.427 224 L N 1.005 122.332 121.223 0.174 0.000 2.127 224 L HA -0.195 4.141 4.340 -0.007 0.000 0.211 224 L C 2.232 179.179 176.870 0.127 0.000 1.089 224 L CA 1.653 56.603 54.840 0.184 0.000 0.757 224 L CB -0.715 41.408 42.059 0.108 0.000 0.899 224 L HN 0.829 nan 8.230 nan 0.000 0.434 225 T N -3.884 110.730 114.554 0.101 0.000 3.098 225 T HA -0.118 4.229 4.350 -0.007 0.000 0.266 225 T C 1.348 176.096 174.700 0.080 0.000 1.145 225 T CA 0.755 62.892 62.100 0.063 0.000 1.092 225 T CB -0.202 68.695 68.868 0.050 0.000 0.908 225 T HN 0.442 nan 8.240 nan 0.000 0.526 226 E N 1.130 121.424 120.200 0.158 0.000 2.442 226 E HA 0.351 4.697 4.350 -0.007 0.000 0.195 226 E C 1.070 177.772 176.600 0.170 0.000 1.030 226 E CA -0.049 56.469 56.400 0.196 0.000 0.869 226 E CB 0.058 29.917 29.700 0.266 0.000 0.857 226 E HN 0.682 nan 8.360 nan 0.000 0.505 227 A N 0.986 123.787 122.820 -0.033 0.000 2.445 227 A HA 0.112 4.428 4.320 -0.007 0.000 0.242 227 A C 0.933 178.407 177.584 -0.183 0.000 1.075 227 A CA -0.022 51.730 52.037 -0.475 0.000 0.777 227 A CB 0.291 18.817 19.000 -0.790 0.000 1.013 227 A HN 0.199 nan 8.150 nan 0.000 0.493 228 L N 0.414 121.558 121.223 -0.132 0.000 2.416 228 L HA 0.266 4.603 4.340 -0.007 0.000 0.216 228 L C 0.048 176.928 176.870 0.017 0.000 1.098 228 L CA 0.629 55.461 54.840 -0.013 0.000 0.840 228 L CB -0.083 42.004 42.059 0.047 0.000 0.981 228 L HN 0.678 nan 8.230 nan 0.000 0.462 229 F N 0.195 119.993 119.950 -0.253 0.000 2.604 229 F HA 0.398 4.922 4.527 -0.006 0.000 0.316 229 F C -1.046 174.592 175.800 -0.270 0.000 1.136 229 F CA -0.651 57.199 58.000 -0.251 0.000 0.989 229 F CB 1.467 40.283 39.000 -0.307 0.000 1.258 229 F HN -0.202 nan 8.300 nan 0.000 0.451 230 Q N 3.594 122.921 119.800 -0.788 0.000 2.342 230 Q HA 0.255 4.591 4.340 -0.007 0.000 0.267 230 Q C -0.988 174.622 176.000 -0.650 0.000 1.038 230 Q CA -1.113 54.358 55.803 -0.553 0.000 0.832 230 Q CB 2.532 31.029 28.738 -0.402 0.000 1.323 230 Q HN 0.686 nan 8.270 nan 0.000 0.448 231 E N 4.036 124.027 120.200 -0.348 0.000 2.415 231 E HA -0.036 4.310 4.350 -0.007 0.000 0.260 231 E C -1.515 174.924 176.600 -0.268 0.000 1.016 231 E CA -1.186 55.071 56.400 -0.238 0.000 0.924 231 E CB 0.668 30.263 29.700 -0.175 0.000 0.961 231 E HN 0.327 nan 8.360 nan 0.000 0.459 232 P HA -0.072 nan 4.420 nan 0.000 0.227 232 P C 0.548 177.833 177.300 -0.025 0.000 1.161 232 P CA 0.232 63.260 63.100 -0.120 0.000 0.788 232 P CB 0.269 31.931 31.700 -0.063 0.000 0.822 233 S N -0.742 114.950 115.700 -0.012 0.000 2.566 233 S HA 0.085 4.551 4.470 -0.007 0.000 0.280 233 S C 0.270 174.841 174.600 -0.049 0.000 1.343 233 S CA -0.170 58.071 58.200 0.069 0.000 1.036 233 S CB -0.227 63.045 63.200 0.120 0.000 0.866 233 S HN -0.005 nan 8.310 nan 0.000 0.526 234 F N 1.559 121.508 119.950 -0.001 0.000 2.724 234 F HA 0.398 4.921 4.527 -0.007 0.000 0.310 234 F C 1.751 177.516 175.800 -0.058 0.000 1.107 234 F CA 0.020 58.006 58.000 -0.024 0.000 1.218 234 F CB -0.013 38.964 39.000 -0.038 0.000 1.042 234 F HN 0.711 nan 8.300 nan 0.000 0.540 235 A N -1.088 121.727 122.820 -0.009 0.000 2.168 235 A HA -0.078 4.238 4.320 -0.007 0.000 0.215 235 A C 0.810 178.112 177.584 -0.469 0.000 1.152 235 A CA 1.155 53.047 52.037 -0.242 0.000 0.716 235 A CB -0.756 17.998 19.000 -0.411 0.000 0.794 235 A HN 0.488 nan 8.150 nan 0.000 0.465 236 Y N -1.017 119.232 120.300 -0.085 0.000 2.636 236 Y HA 0.287 4.832 4.550 -0.007 0.000 0.260 236 Y C 0.486 176.362 175.900 -0.039 0.000 1.177 236 Y CA -0.779 57.242 58.100 -0.133 0.000 1.209 236 Y CB 0.057 38.335 38.460 -0.303 0.000 1.166 236 Y HN -0.047 nan 8.280 nan 0.000 0.531 237 V N 2.075 121.999 119.914 0.018 0.000 2.599 237 V HA -0.101 4.015 4.120 -0.007 0.000 0.300 237 V C 0.495 176.536 176.094 -0.088 0.000 1.034 237 V CA -0.240 62.020 62.300 -0.066 0.000 1.115 237 V CB -0.036 31.709 31.823 -0.129 0.000 0.934 237 V HN 0.441 nan 8.190 nan 0.000 0.485 238 N N 3.088 121.745 118.700 -0.070 0.000 2.453 238 N HA 0.193 4.929 4.740 -0.007 0.000 0.253 238 N C -1.007 174.321 175.510 -0.302 0.000 1.252 238 N CA -0.063 52.915 53.050 -0.121 0.000 0.917 238 N CB 0.627 38.999 38.487 -0.192 0.000 1.117 238 N HN 0.559 nan 8.380 nan 0.000 0.442 239 W N 0.003 121.111 121.300 -0.321 0.000 2.781 239 W HA 0.314 4.971 4.660 -0.006 0.000 0.345 239 W C 0.037 176.247 176.519 -0.516 0.000 1.085 239 W CA -0.625 56.495 57.345 -0.376 0.000 1.198 239 W CB 1.036 30.315 29.460 -0.301 0.000 1.423 239 W HN 0.362 nan 8.180 nan 0.000 0.532 240 S N 1.292 116.729 115.700 -0.438 0.000 2.610 240 S HA 0.900 5.366 4.470 -0.007 0.000 0.273 240 S C -0.383 173.993 174.600 -0.373 0.000 1.274 240 S CA -0.668 57.187 58.200 -0.575 0.000 1.023 240 S CB 1.562 64.045 63.200 -1.195 0.000 0.962 240 S HN 0.751 nan 8.310 nan 0.000 0.523 241 A N 0.948 123.615 122.820 -0.256 0.000 2.454 241 A HA 0.885 5.201 4.320 -0.007 0.000 0.302 241 A C -0.349 177.168 177.584 -0.112 0.000 1.079 241 A CA -0.533 51.399 52.037 -0.175 0.000 0.731 241 A CB 1.457 20.379 19.000 -0.130 0.000 1.299 241 A HN 2.025 nan 8.150 nan 0.000 0.413 242 V N -1.685 118.180 119.914 -0.082 0.000 3.206 242 V HA 0.626 4.742 4.120 -0.007 0.000 0.305 242 V C -0.677 175.410 176.094 -0.012 0.000 1.257 242 V CA -1.331 60.962 62.300 -0.013 0.000 1.057 242 V CB 1.427 33.251 31.823 0.002 0.000 1.075 242 V HN 0.871 nan 8.190 nan 0.000 0.443 243 K N 0.823 121.240 120.400 0.028 0.000 2.382 243 K HA 0.308 4.624 4.320 -0.007 0.000 0.275 243 K C 1.190 177.790 176.600 0.000 0.000 1.009 243 K CA 0.518 56.816 56.287 0.019 0.000 0.970 243 K CB 0.945 33.471 32.500 0.042 0.000 0.934 243 K HN 0.865 nan 8.250 nan 0.000 0.479 244 T N 1.776 116.321 114.554 -0.014 0.000 2.778 244 T HA -0.243 4.103 4.350 -0.007 0.000 0.269 244 T C 1.789 176.476 174.700 -0.022 0.000 1.050 244 T CA 1.703 63.785 62.100 -0.029 0.000 1.137 244 T CB -0.126 68.725 68.868 -0.028 0.000 0.860 244 T HN 0.749 nan 8.240 nan 0.000 0.468 245 A N 1.715 124.535 122.820 -0.000 0.000 2.019 245 A HA -0.119 4.197 4.320 -0.007 0.000 0.219 245 A C 1.784 179.372 177.584 0.007 0.000 1.164 245 A CA 1.435 53.478 52.037 0.009 0.000 0.644 245 A CB -0.264 18.754 19.000 0.029 0.000 0.805 245 A HN 0.386 nan 8.150 nan 0.000 0.449 246 D N -1.239 119.165 120.400 0.006 0.000 2.349 246 D HA 0.054 4.690 4.640 -0.007 0.000 0.214 246 D C 1.480 177.670 176.300 -0.183 0.000 1.063 246 D CA 0.293 54.271 54.000 -0.037 0.000 0.847 246 D CB 0.208 41.072 40.800 0.107 0.000 0.933 246 D HN 0.249 nan 8.370 nan 0.000 0.513 247 K N 1.328 121.652 120.400 -0.128 0.000 2.160 247 K HA -0.187 4.130 4.320 -0.007 0.000 0.206 247 K C 1.080 177.584 176.600 -0.160 0.000 1.047 247 K CA 1.227 57.428 56.287 -0.143 0.000 0.930 247 K CB -0.057 32.389 32.500 -0.091 0.000 0.720 247 K HN -0.045 nan 8.250 nan 0.000 0.450 248 D N -0.626 119.690 120.400 -0.140 0.000 2.363 248 D HA 0.061 4.697 4.640 -0.007 0.000 0.214 248 D C -0.626 175.580 176.300 -0.157 0.000 1.093 248 D CA 0.016 53.943 54.000 -0.121 0.000 0.837 248 D CB 0.132 40.892 40.800 -0.068 0.000 0.948 248 D HN 0.215 nan 8.370 nan 0.000 0.507 249 S N -0.556 114.983 115.700 -0.268 0.000 2.576 249 S HA -0.027 4.439 4.470 -0.007 0.000 0.272 249 S C 1.275 175.698 174.600 -0.295 0.000 1.352 249 S CA -0.424 57.592 58.200 -0.307 0.000 1.021 249 S CB 1.609 64.467 63.200 -0.569 0.000 0.887 249 S HN 0.080 nan 8.310 nan 0.000 0.542 250 Q N 1.627 121.366 119.800 -0.103 0.000 2.123 250 Q HA -0.038 4.299 4.340 -0.007 0.000 0.199 250 Q C 1.938 177.985 176.000 0.079 0.000 0.966 250 Q CA 2.209 58.025 55.803 0.021 0.000 0.845 250 Q CB -0.398 28.418 28.738 0.129 0.000 0.907 250 Q HN 0.959 nan 8.270 nan 0.000 0.439 251 W N -0.196 121.169 121.300 0.109 0.000 2.363 251 W HA -0.142 4.514 4.660 -0.007 0.000 0.296 251 W C 1.259 177.733 176.519 -0.075 0.000 1.212 251 W CA 0.633 57.968 57.345 -0.017 0.000 1.260 251 W CB -0.907 28.498 29.460 -0.092 0.000 1.131 251 W HN 0.261 nan 8.180 nan 0.000 0.530 252 L N 2.346 123.064 121.223 -0.841 0.000 2.141 252 L HA -0.095 4.241 4.340 -0.007 0.000 0.209 252 L C 2.768 179.520 176.870 -0.197 0.000 1.094 252 L CA 2.201 56.615 54.840 -0.709 0.000 0.763 252 L CB -0.928 40.478 42.059 -1.088 0.000 0.908 252 L HN -0.023 nan 8.230 nan 0.000 0.437 253 K N -0.830 119.475 120.400 -0.158 0.000 2.097 253 K HA -0.176 4.140 4.320 -0.007 0.000 0.205 253 K C 1.589 178.202 176.600 0.022 0.000 1.050 253 K CA 1.644 57.905 56.287 -0.043 0.000 0.938 253 K CB -0.130 32.355 32.500 -0.025 0.000 0.718 253 K HN 0.382 nan 8.250 nan 0.000 0.442 254 D N 0.414 120.857 120.400 0.072 0.000 2.097 254 D HA -0.122 4.514 4.640 -0.007 0.000 0.197 254 D C 2.034 178.391 176.300 0.095 0.000 0.984 254 D CA 1.045 55.118 54.000 0.122 0.000 0.826 254 D CB -0.080 40.869 40.800 0.249 0.000 0.973 254 D HN 0.043 nan 8.370 nan 0.000 0.460 255 V N 1.305 121.298 119.914 0.132 0.000 2.343 255 V HA -0.232 3.884 4.120 -0.007 0.000 0.247 255 V C 2.544 178.707 176.094 0.115 0.000 1.051 255 V CA 1.860 64.307 62.300 0.245 0.000 1.036 255 V CB -0.816 31.272 31.823 0.443 0.000 0.654 255 V HN 0.213 nan 8.190 nan 0.000 0.451 256 T N 0.733 115.286 114.554 -0.002 0.000 2.684 256 T HA -0.228 4.118 4.350 -0.007 0.000 0.267 256 T C 1.747 176.298 174.700 -0.248 0.000 1.036 256 T CA 1.884 63.803 62.100 -0.302 0.000 1.148 256 T CB -0.324 68.513 68.868 -0.050 0.000 0.863 256 T HN 0.863 nan 8.240 nan 0.000 0.436 257 E N 1.488 121.637 120.200 -0.086 0.000 2.274 257 E HA 0.071 4.417 4.350 -0.007 0.000 0.194 257 E C 2.319 178.878 176.600 -0.069 0.000 0.996 257 E CA 0.831 57.198 56.400 -0.055 0.000 0.840 257 E CB -0.281 29.414 29.700 -0.007 0.000 0.772 257 E HN 0.484 nan 8.360 nan 0.000 0.491 258 A N 0.762 123.532 122.820 -0.082 0.000 2.015 258 A HA -0.106 4.210 4.320 -0.007 0.000 0.219 258 A C 1.324 178.690 177.584 -0.364 0.000 1.163 258 A CA 0.791 52.743 52.037 -0.142 0.000 0.646 258 A CB -0.634 18.293 19.000 -0.121 0.000 0.806 258 A HN 0.350 nan 8.150 nan 0.000 0.448 259 Y N -0.379 119.618 120.300 -0.505 0.000 2.466 259 Y HA 0.149 4.695 4.550 -0.006 0.000 0.272 259 Y C 1.335 177.036 175.900 -0.331 0.000 1.169 259 Y CA 0.420 57.998 58.100 -0.870 0.000 1.285 259 Y CB 0.426 38.315 38.460 -0.951 0.000 1.078 259 Y HN 0.345 nan 8.280 nan 0.000 0.523 260 N N -1.055 117.647 118.700 0.002 0.000 2.184 260 N HA 0.052 4.788 4.740 -0.007 0.000 0.234 260 N C 0.027 175.543 175.510 0.010 0.000 1.282 260 N CA 0.226 53.361 53.050 0.141 0.000 0.877 260 N CB 0.612 39.178 38.487 0.131 0.000 1.184 260 N HN 0.096 nan 8.380 nan 0.000 0.510 261 S N 0.011 115.731 115.700 0.033 0.000 2.624 261 S HA 0.208 4.674 4.470 -0.007 0.000 0.263 261 S C 0.869 175.446 174.600 -0.039 0.000 1.287 261 S CA -0.229 57.971 58.200 -0.001 0.000 0.990 261 S CB 1.464 64.679 63.200 0.025 0.000 0.950 261 S HN -0.060 nan 8.310 nan 0.000 0.561 262 D N 1.050 121.412 120.400 -0.063 0.000 2.178 262 D HA -0.016 4.621 4.640 -0.007 0.000 0.202 262 D C 2.188 178.454 176.300 -0.056 0.000 0.974 262 D CA 1.537 55.478 54.000 -0.098 0.000 0.841 262 D CB -0.800 39.952 40.800 -0.080 0.000 0.953 262 D HN 0.679 nan 8.370 nan 0.000 0.478 263 A N 0.716 123.535 122.820 -0.002 0.000 1.877 263 A HA -0.193 4.123 4.320 -0.007 0.000 0.216 263 A C 2.095 179.728 177.584 0.083 0.000 1.186 263 A CA 1.036 53.089 52.037 0.028 0.000 0.620 263 A CB -1.015 18.004 19.000 0.031 0.000 0.822 263 A HN 0.230 nan 8.150 nan 0.000 0.443 264 F N 0.770 120.716 119.950 -0.006 0.000 2.134 264 F HA -0.123 4.400 4.527 -0.007 0.000 0.299 264 F C 2.138 178.025 175.800 0.144 0.000 1.097 264 F CA 2.048 60.107 58.000 0.098 0.000 1.264 264 F CB -0.188 38.859 39.000 0.077 0.000 1.001 264 F HN 0.135 nan 8.300 nan 0.000 0.479 265 K N -0.021 120.321 120.400 -0.097 0.000 2.097 265 K HA -0.140 4.176 4.320 -0.007 0.000 0.206 265 K C 2.273 178.782 176.600 -0.153 0.000 1.049 265 K CA 1.186 57.276 56.287 -0.329 0.000 0.933 265 K CB -0.483 31.683 32.500 -0.557 0.000 0.717 265 K HN 0.353 nan 8.250 nan 0.000 0.442 266 A N 0.780 123.544 122.820 -0.093 0.000 1.897 266 A HA -0.182 4.134 4.320 -0.007 0.000 0.215 266 A C 2.071 179.650 177.584 -0.009 0.000 1.181 266 A CA 1.157 53.169 52.037 -0.043 0.000 0.620 266 A CB -0.738 18.241 19.000 -0.035 0.000 0.821 266 A HN 0.437 nan 8.150 nan 0.000 0.443 267 Y N 0.927 121.136 120.300 -0.151 0.000 2.128 267 Y HA -0.149 4.396 4.550 -0.008 0.000 0.284 267 Y C 2.553 178.325 175.900 -0.212 0.000 1.154 267 Y CA 1.505 59.496 58.100 -0.183 0.000 1.149 267 Y CB -0.698 37.637 38.460 -0.208 0.000 0.976 267 Y HN 0.284 nan 8.280 nan 0.000 0.505 268 A N 0.151 122.695 122.820 -0.460 0.000 1.902 268 A HA -0.266 4.050 4.320 -0.007 0.000 0.217 268 A C 2.371 179.852 177.584 -0.171 0.000 1.181 268 A CA 1.819 53.652 52.037 -0.340 0.000 0.623 268 A CB -1.505 17.450 19.000 -0.074 0.000 0.818 268 A HN 0.795 nan 8.150 nan 0.000 0.443 269 H N 0.959 119.943 119.070 -0.144 0.000 2.422 269 H HA -0.144 4.409 4.556 -0.005 0.000 0.298 269 H C 1.853 177.089 175.328 -0.153 0.000 1.098 269 H CA 1.957 57.955 56.048 -0.084 0.000 1.315 269 H CB 0.057 29.787 29.762 -0.053 0.000 1.382 269 H HN 0.695 nan 8.280 nan 0.000 0.523 270 K N -0.561 119.695 120.400 -0.240 0.000 2.202 270 K HA 0.038 4.354 4.320 -0.007 0.000 0.201 270 K C 2.235 178.570 176.600 -0.443 0.000 1.051 270 K CA -0.103 56.008 56.287 -0.293 0.000 0.977 270 K CB 0.238 32.650 32.500 -0.146 0.000 0.792 270 K HN -0.040 nan 8.250 nan 0.000 0.469 271 R N 0.446 120.533 120.500 -0.689 0.000 2.127 271 R HA 0.115 4.451 4.340 -0.007 0.000 0.217 271 R C 0.052 175.598 176.300 -1.257 0.000 1.074 271 R CA 0.764 56.227 56.100 -1.061 0.000 0.991 271 R CB 0.062 29.367 30.300 -1.659 0.000 0.895 271 R HN 0.202 nan 8.270 nan 0.000 0.450 272 F N 1.123 120.726 119.950 -0.579 0.000 2.530 272 F HA 0.342 4.865 4.527 -0.007 0.000 0.318 272 F C 0.147 175.658 175.800 -0.481 0.000 1.356 272 F CA -0.940 56.581 58.000 -0.799 0.000 1.135 272 F CB 0.285 38.528 39.000 -1.262 0.000 1.315 272 F HN -0.251 nan 8.300 nan 0.000 0.549 273 E N 0.421 120.502 120.200 -0.199 0.000 2.414 273 E HA 0.341 4.687 4.350 -0.007 0.000 0.263 273 E C 1.236 177.901 176.600 0.109 0.000 1.000 273 E CA 1.016 57.362 56.400 -0.089 0.000 0.914 273 E CB 0.636 30.261 29.700 -0.125 0.000 0.948 273 E HN 0.806 nan 8.360 nan 0.000 0.444 274 G N 3.135 112.013 108.800 0.131 0.000 2.199 274 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.254 274 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.254 274 G C -0.157 174.894 174.900 0.252 0.000 0.982 274 G CA 0.018 45.222 45.100 0.172 0.000 0.632 274 G HN 0.602 nan 8.290 nan 0.000 0.529 275 Y N 1.075 121.399 120.300 0.040 0.000 2.326 275 Y HA 0.436 4.982 4.550 -0.006 0.000 0.333 275 Y C 1.252 177.170 175.900 0.029 0.000 1.240 275 Y CA -0.461 57.654 58.100 0.025 0.000 1.365 275 Y CB 0.668 39.156 38.460 0.046 0.000 1.289 275 Y HN -0.058 nan 8.280 nan 0.000 0.548 276 K N 1.771 122.213 120.400 0.070 0.000 2.276 276 K HA 0.237 4.553 4.320 -0.007 0.000 0.283 276 K C -0.465 176.200 176.600 0.108 0.000 1.044 276 K CA -0.343 55.984 56.287 0.066 0.000 0.944 276 K CB 0.902 33.261 32.500 -0.237 0.000 1.012 276 K HN 0.542 nan 8.250 nan 0.000 0.472 277 S N 3.434 119.228 115.700 0.157 0.000 2.646 277 S HA 0.304 4.770 4.470 -0.007 0.000 0.276 277 S C -2.340 172.106 174.600 -0.257 0.000 1.222 277 S CA -1.352 56.794 58.200 -0.090 0.000 1.014 277 S CB 0.928 64.181 63.200 0.089 0.000 0.991 277 S HN 0.394 nan 8.310 nan 0.000 0.533 278 P HA 0.097 nan 4.420 nan 0.000 0.265 278 P C 0.143 177.229 177.300 -0.356 0.000 1.193 278 P CA 0.053 62.770 63.100 -0.638 0.000 0.765 278 P CB 0.371 31.473 31.700 -0.998 0.000 0.823 279 A N 4.391 127.080 122.820 -0.217 0.000 1.940 279 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 279 A C 2.110 179.679 177.584 -0.025 0.000 1.176 279 A CA 2.084 54.059 52.037 -0.102 0.000 0.631 279 A CB -1.575 17.381 19.000 -0.073 0.000 0.814 279 A HN 0.557 nan 8.150 nan 0.000 0.446 280 A N -1.399 121.409 122.820 -0.020 0.000 2.076 280 A HA -0.034 4.282 4.320 -0.007 0.000 0.220 280 A C 0.953 178.709 177.584 0.288 0.000 1.160 280 A CA 0.739 52.845 52.037 0.115 0.000 0.653 280 A CB -0.551 18.528 19.000 0.132 0.000 0.801 280 A HN 0.622 nan 8.150 nan 0.000 0.455 281 W N 0.000 121.312 121.300 0.020 0.000 2.388 281 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 281 W CA 0.000 57.365 57.345 0.034 0.000 1.226 281 W CB 0.000 29.499 29.460 0.065 0.000 1.126 281 W HN 0.000 nan 8.180 nan 0.000 0.535