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 1ulj_1_B DATA FIRST_RESID 11 DATA SEQUENCE FRTKPAPVDP SLQHEIEQFY YWEAKLLNDR RFQEWFDLLA EDIHYFMPIR DATA SEQUENCE TTRIMRETAQ EYSGAREYAH FDDNAQMMRG RLRKITSDVS WSENPASRTR DATA SEQUENCE HVISNVMIVD GEKPGEYHVS SVFIVYRNRL ERQLDIFAGE RKDILRRTGS DATA SEQUENCE EAGFELAKRT ILIDQSTILS NNLSFFF 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.793 175.800 -0.011 0.000 0.967 11 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 11 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 12 R N 1.384 121.936 120.500 0.087 0.000 2.236 12 R HA 0.079 4.418 4.340 -0.000 0.000 0.208 12 R C 0.395 176.723 176.300 0.046 0.000 1.036 12 R CA 1.662 57.800 56.100 0.064 0.000 1.001 12 R CB 0.077 30.398 30.300 0.034 0.000 0.896 12 R HN 0.254 nan 8.270 nan 0.000 0.464 13 T N -2.206 112.364 114.554 0.028 0.000 2.930 13 T HA 0.266 4.615 4.350 -0.000 0.000 0.290 13 T C -0.668 174.054 174.700 0.036 0.000 1.052 13 T CA -1.026 61.089 62.100 0.026 0.000 1.017 13 T CB 2.114 70.986 68.868 0.006 0.000 1.137 13 T HN 0.048 nan 8.240 nan 0.000 0.511 14 K N 1.897 122.323 120.400 0.044 0.000 2.511 14 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 14 K C -2.101 174.519 176.600 0.033 0.000 1.008 14 K CA -0.993 55.329 56.287 0.059 0.000 1.050 14 K CB -0.216 32.314 32.500 0.050 0.000 0.889 14 K HN 0.403 nan 8.250 nan 0.000 0.484 15 P HA -0.061 nan 4.420 nan 0.000 0.265 15 P C -1.161 176.149 177.300 0.017 0.000 1.187 15 P CA 0.000 63.099 63.100 -0.001 0.000 0.766 15 P CB 0.668 32.400 31.700 0.053 0.000 0.820 16 A N 4.972 127.794 122.820 0.002 0.000 2.445 16 A HA 0.389 4.709 4.320 -0.000 0.000 0.242 16 A C -1.865 175.738 177.584 0.032 0.000 1.075 16 A CA -0.938 51.108 52.037 0.015 0.000 0.777 16 A CB -1.255 17.750 19.000 0.009 0.000 1.013 16 A HN 0.434 nan 8.150 nan 0.000 0.493 17 P HA 0.276 nan 4.420 nan 0.000 0.267 17 P C -0.382 176.947 177.300 0.047 0.000 1.201 17 P CA 0.038 63.163 63.100 0.041 0.000 0.775 17 P CB 0.423 32.144 31.700 0.035 0.000 0.854 18 V N -1.627 118.319 119.914 0.053 0.000 3.001 18 V HA 0.511 4.631 4.120 -0.000 0.000 0.314 18 V C -0.236 175.890 176.094 0.053 0.000 1.099 18 V CA -1.101 61.235 62.300 0.060 0.000 0.989 18 V CB 2.088 33.953 31.823 0.070 0.000 1.040 18 V HN 0.368 nan 8.190 nan 0.000 0.434 19 D N 3.624 124.056 120.400 0.054 0.000 2.450 19 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 19 D C -1.353 174.977 176.300 0.050 0.000 1.162 19 D CA -1.285 52.744 54.000 0.048 0.000 0.879 19 D CB 2.033 42.862 40.800 0.049 0.000 1.163 19 D HN 0.518 nan 8.370 nan 0.000 0.472 20 P HA -0.158 nan 4.420 nan 0.000 0.219 20 P C 1.376 178.724 177.300 0.080 0.000 1.146 20 P CA 0.697 63.833 63.100 0.060 0.000 0.808 20 P CB 0.263 31.992 31.700 0.048 0.000 0.779 21 S N -0.751 114.990 115.700 0.069 0.000 2.399 21 S HA -0.141 4.328 4.470 -0.000 0.000 0.231 21 S C 1.822 176.476 174.600 0.089 0.000 1.022 21 S CA 0.763 59.016 58.200 0.089 0.000 0.983 21 S CB -0.902 62.334 63.200 0.061 0.000 0.803 21 S HN -0.011 nan 8.310 nan 0.000 0.480 22 L N 1.673 122.927 121.223 0.052 0.000 2.044 22 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 22 L C 2.554 179.406 176.870 -0.030 0.000 1.075 22 L CA 1.798 56.638 54.840 0.000 0.000 0.747 22 L CB -0.962 41.092 42.059 -0.010 0.000 0.903 22 L HN 0.218 nan 8.230 nan 0.000 0.435 23 Q N -0.615 119.193 119.800 0.014 0.000 2.077 23 Q HA -0.316 4.024 4.340 -0.000 0.000 0.206 23 Q C 2.336 178.342 176.000 0.010 0.000 0.989 23 Q CA 2.324 58.138 55.803 0.018 0.000 0.853 23 Q CB -0.576 28.198 28.738 0.062 0.000 0.907 23 Q HN 0.763 nan 8.270 nan 0.000 0.418 24 H N 0.321 119.383 119.070 -0.013 0.000 2.357 24 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 24 H C 1.970 177.279 175.328 -0.033 0.000 1.082 24 H CA 1.982 58.024 56.048 -0.009 0.000 1.342 24 H CB 0.037 29.810 29.762 0.019 0.000 1.389 24 H HN 0.324 nan 8.280 nan 0.000 0.511 25 E N -0.029 120.078 120.200 -0.156 0.000 2.051 25 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 25 E C 2.133 178.631 176.600 -0.170 0.000 0.991 25 E CA 1.567 57.886 56.400 -0.136 0.000 0.799 25 E CB -0.089 29.632 29.700 0.035 0.000 0.748 25 E HN 0.608 nan 8.360 nan 0.000 0.449 26 I N 0.703 121.127 120.570 -0.243 0.000 2.500 26 I HA -0.182 3.988 4.170 -0.000 0.000 0.252 26 I C 2.206 178.201 176.117 -0.203 0.000 1.142 26 I CA 0.780 61.858 61.300 -0.370 0.000 1.451 26 I CB -0.075 37.666 38.000 -0.432 0.000 1.093 26 I HN 0.132 nan 8.210 nan 0.000 0.430 27 E N 0.344 120.396 120.200 -0.248 0.000 2.031 27 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 27 E C 2.172 178.281 176.600 -0.819 0.000 0.994 27 E CA 0.995 57.101 56.400 -0.490 0.000 0.800 27 E CB -0.052 29.369 29.700 -0.465 0.000 0.752 27 E HN 0.374 nan 8.360 nan 0.000 0.447 28 Q N -0.059 119.393 119.800 -0.581 0.000 2.197 28 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 28 Q C 1.968 177.928 176.000 -0.067 0.000 0.984 28 Q CA 1.196 56.813 55.803 -0.310 0.000 0.869 28 Q CB -0.443 28.115 28.738 -0.301 0.000 0.906 28 Q HN 0.335 nan 8.270 nan 0.000 0.426 29 F N -0.296 119.520 119.950 -0.224 0.000 2.146 29 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 29 F C 1.855 177.602 175.800 -0.090 0.000 1.096 29 F CA 1.271 59.178 58.000 -0.155 0.000 1.275 29 F CB -0.287 38.483 39.000 -0.383 0.000 1.008 29 F HN 0.029 nan 8.300 nan 0.000 0.480 30 Y N -1.425 118.857 120.300 -0.031 0.000 2.263 30 Y HA -0.260 4.290 4.550 -0.000 0.000 0.292 30 Y C 2.264 178.223 175.900 0.098 0.000 1.130 30 Y CA 1.128 59.219 58.100 -0.015 0.000 1.179 30 Y CB -0.528 37.967 38.460 0.059 0.000 0.998 30 Y HN 0.046 nan 8.280 nan 0.000 0.532 31 Y N -1.585 118.825 120.300 0.183 0.000 2.181 31 Y HA -0.331 4.219 4.550 -0.000 0.000 0.288 31 Y C 2.293 178.255 175.900 0.102 0.000 1.146 31 Y CA 0.393 58.569 58.100 0.126 0.000 1.164 31 Y CB -1.424 37.112 38.460 0.127 0.000 0.982 31 Y HN 0.377 nan 8.280 nan 0.000 0.515 32 W N 1.545 122.879 121.300 0.056 0.000 2.381 32 W HA -0.182 4.478 4.660 -0.000 0.000 0.301 32 W C 2.070 178.521 176.519 -0.113 0.000 1.205 32 W CA 1.880 59.195 57.345 -0.049 0.000 1.285 32 W CB -0.178 29.224 29.460 -0.097 0.000 1.133 32 W HN 0.222 nan 8.180 nan 0.000 0.521 33 E N 0.559 120.646 120.200 -0.188 0.000 2.070 33 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 33 E C 2.263 178.736 176.600 -0.211 0.000 1.004 33 E CA 1.814 58.090 56.400 -0.206 0.000 0.805 33 E CB -0.322 29.303 29.700 -0.125 0.000 0.744 33 E HN 0.212 nan 8.360 nan 0.000 0.451 34 A N 1.406 124.153 122.820 -0.122 0.000 1.933 34 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 34 A C 2.088 179.495 177.584 -0.295 0.000 1.175 34 A CA 1.834 53.760 52.037 -0.185 0.000 0.628 34 A CB -0.462 18.545 19.000 0.012 0.000 0.814 34 A HN 0.233 nan 8.150 nan 0.000 0.444 35 K N -0.164 120.057 120.400 -0.298 0.000 2.057 35 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 35 K C 1.842 178.139 176.600 -0.506 0.000 1.050 35 K CA 1.254 57.318 56.287 -0.373 0.000 0.935 35 K CB -0.339 31.940 32.500 -0.367 0.000 0.715 35 K HN 0.459 nan 8.250 nan 0.000 0.439 36 L N 0.960 121.801 121.223 -0.637 0.000 1.989 36 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 36 L C 2.517 179.078 176.870 -0.514 0.000 1.071 36 L CA 1.278 55.787 54.840 -0.552 0.000 0.749 36 L CB -0.579 41.223 42.059 -0.428 0.000 0.890 36 L HN 0.228 nan 8.230 nan 0.000 0.431 37 L N -0.195 120.706 121.223 -0.536 0.000 1.989 37 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 37 L C 2.443 179.008 176.870 -0.508 0.000 1.071 37 L CA 1.339 55.820 54.840 -0.599 0.000 0.749 37 L CB -0.731 40.835 42.059 -0.820 0.000 0.890 37 L HN 0.376 nan 8.230 nan 0.000 0.431 38 N N -0.181 118.253 118.700 -0.443 0.000 2.223 38 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 38 N C 0.950 176.296 175.510 -0.274 0.000 1.016 38 N CA 1.206 54.079 53.050 -0.295 0.000 0.863 38 N CB -0.328 38.026 38.487 -0.221 0.000 0.983 38 N HN 0.341 nan 8.380 nan 0.000 0.429 39 D N 0.064 120.262 120.400 -0.337 0.000 2.342 39 D HA 0.148 4.787 4.640 -0.000 0.000 0.221 39 D C 0.147 176.227 176.300 -0.366 0.000 1.101 39 D CA -0.065 53.760 54.000 -0.291 0.000 0.837 39 D CB 0.263 40.909 40.800 -0.257 0.000 0.938 39 D HN 0.136 nan 8.370 nan 0.000 0.508 40 R N -0.093 120.048 120.500 -0.598 0.000 3.878 40 R HA -0.180 4.160 4.340 -0.000 0.000 0.330 40 R C -0.263 175.519 176.300 -0.862 0.000 1.186 40 R CA 0.345 55.873 56.100 -0.954 0.000 0.885 40 R CB -2.118 27.960 30.300 -0.371 0.000 1.377 40 R HN 0.219 nan 8.270 nan 0.000 0.523 41 R N 0.999 121.115 120.500 -0.641 0.000 4.164 41 R HA 0.094 4.434 4.340 -0.000 0.000 0.195 41 R C 0.513 176.707 176.300 -0.176 0.000 1.712 41 R CA 0.017 55.929 56.100 -0.313 0.000 1.457 41 R CB -0.176 29.976 30.300 -0.246 0.000 1.387 41 R HN 0.070 nan 8.270 nan 0.000 0.785 42 F N 0.516 120.553 119.950 0.145 0.000 2.293 42 F HA -0.113 4.413 4.527 -0.000 0.000 0.297 42 F C 2.596 178.663 175.800 0.445 0.000 1.089 42 F CA 0.774 58.970 58.000 0.326 0.000 1.377 42 F CB -0.161 39.071 39.000 0.387 0.000 1.051 42 F HN 0.231 nan 8.300 nan 0.000 0.511 43 Q N 1.161 121.208 119.800 0.411 0.000 2.030 43 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 43 Q C 1.909 178.069 176.000 0.265 0.000 0.986 43 Q CA 2.079 58.057 55.803 0.292 0.000 0.843 43 Q CB -0.440 28.392 28.738 0.156 0.000 0.904 43 Q HN 0.474 nan 8.270 nan 0.000 0.420 44 E N -1.171 119.146 120.200 0.194 0.000 2.118 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 44 E C 1.526 178.218 176.600 0.152 0.000 0.992 44 E CA 1.069 57.562 56.400 0.155 0.000 0.804 44 E CB -0.394 29.382 29.700 0.126 0.000 0.741 44 E HN 0.519 nan 8.360 nan 0.000 0.458 45 W N 0.354 121.660 121.300 0.011 0.000 2.381 45 W HA -0.144 4.516 4.660 -0.000 0.000 0.301 45 W C 1.476 177.921 176.519 -0.124 0.000 1.205 45 W CA 1.232 58.514 57.345 -0.105 0.000 1.285 45 W CB -0.390 28.961 29.460 -0.181 0.000 1.133 45 W HN -0.039 nan 8.180 nan 0.000 0.521 46 F N 1.051 120.937 119.950 -0.107 0.000 2.365 46 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 46 F C 2.017 177.651 175.800 -0.277 0.000 1.090 46 F CA 1.723 59.523 58.000 -0.333 0.000 1.408 46 F CB -0.569 38.376 39.000 -0.092 0.000 1.060 46 F HN -0.185 nan 8.300 nan 0.000 0.534 47 D N -0.017 120.391 120.400 0.013 0.000 2.269 47 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 47 D C 2.279 178.549 176.300 -0.050 0.000 0.963 47 D CA 0.743 54.745 54.000 0.005 0.000 0.864 47 D CB -0.285 40.547 40.800 0.054 0.000 0.936 47 D HN 0.261 nan 8.370 nan 0.000 0.505 48 L N 0.153 121.293 121.223 -0.139 0.000 2.353 48 L HA -0.032 4.308 4.340 -0.000 0.000 0.220 48 L C 0.883 177.668 176.870 -0.143 0.000 1.133 48 L CA 0.337 55.116 54.840 -0.101 0.000 0.798 48 L CB -0.274 41.686 42.059 -0.164 0.000 0.922 48 L HN -0.040 nan 8.230 nan 0.000 0.445 49 L N 0.157 121.228 121.223 -0.253 0.000 2.371 49 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 49 L C 0.671 177.495 176.870 -0.077 0.000 1.124 49 L CA -0.532 54.184 54.840 -0.206 0.000 0.816 49 L CB 0.985 42.868 42.059 -0.295 0.000 1.129 49 L HN -0.011 nan 8.230 nan 0.000 0.448 50 A N 2.363 125.162 122.820 -0.035 0.000 2.313 50 A HA 0.193 4.513 4.320 -0.000 0.000 0.261 50 A C 1.021 178.606 177.584 0.002 0.000 1.090 50 A CA -0.299 51.734 52.037 -0.007 0.000 0.807 50 A CB 0.310 19.316 19.000 0.009 0.000 1.055 50 A HN 0.908 nan 8.150 nan 0.000 0.492 51 E N 0.184 120.387 120.200 0.005 0.000 2.160 51 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 51 E C 0.357 176.969 176.600 0.020 0.000 0.991 51 E CA 1.421 57.827 56.400 0.010 0.000 0.810 51 E CB -0.003 29.700 29.700 0.005 0.000 0.742 51 E HN 0.804 nan 8.360 nan 0.000 0.466 52 D N 0.613 121.027 120.400 0.024 0.000 2.388 52 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 52 D C 0.433 176.774 176.300 0.068 0.000 1.133 52 D CA -0.451 53.570 54.000 0.035 0.000 0.831 52 D CB -0.367 40.447 40.800 0.023 0.000 0.962 52 D HN 0.027 nan 8.370 nan 0.000 0.502 53 I N 1.957 122.571 120.570 0.074 0.000 2.821 53 I HA -0.057 4.113 4.170 -0.000 0.000 0.294 53 I C -0.316 175.924 176.117 0.206 0.000 1.210 53 I CA 0.369 61.740 61.300 0.118 0.000 1.430 53 I CB -0.041 38.007 38.000 0.080 0.000 1.356 53 I HN 0.143 nan 8.210 nan 0.000 0.563 54 H N 7.580 126.714 119.070 0.107 0.000 2.685 54 H HA 0.213 4.769 4.556 -0.000 0.000 0.307 54 H C -1.669 173.786 175.328 0.213 0.000 1.017 54 H CA -0.949 55.177 56.048 0.130 0.000 1.237 54 H CB 0.563 30.359 29.762 0.057 0.000 1.409 54 H HN 0.692 nan 8.280 nan 0.000 0.488 55 Y N 6.912 127.302 120.300 0.149 0.000 2.454 55 Y HA 0.216 4.766 4.550 -0.000 0.000 0.345 55 Y C -1.699 174.293 175.900 0.154 0.000 0.970 55 Y CA -0.643 57.517 58.100 0.100 0.000 1.204 55 Y CB 0.295 38.831 38.460 0.128 0.000 1.122 55 Y HN 0.544 nan 8.280 nan 0.000 0.514 56 F N 8.263 127.994 119.950 -0.364 0.000 2.529 56 F HA 0.566 5.093 4.527 -0.000 0.000 0.320 56 F C -1.161 174.512 175.800 -0.213 0.000 1.118 56 F CA -1.107 56.731 58.000 -0.271 0.000 0.915 56 F CB 1.199 39.885 39.000 -0.524 0.000 1.161 56 F HN 0.446 nan 8.300 nan 0.000 0.445 57 M N 10.218 129.572 119.600 -0.411 0.000 2.037 57 M HA 0.382 4.862 4.480 -0.000 0.000 0.255 57 M C -2.905 173.100 176.300 -0.492 0.000 0.914 57 M CA -1.855 53.194 55.300 -0.418 0.000 0.986 57 M CB 1.537 34.145 32.600 0.013 0.000 1.947 57 M HN 0.219 nan 8.290 nan 0.000 0.419 58 P HA 0.244 nan 4.420 nan 0.000 0.276 58 P C -0.613 176.533 177.300 -0.257 0.000 1.244 58 P CA -0.107 62.685 63.100 -0.513 0.000 0.801 58 P CB 1.048 32.466 31.700 -0.469 0.000 1.006 59 I N 1.736 122.121 120.570 -0.308 0.000 2.496 59 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 59 I C 1.439 177.557 176.117 0.001 0.000 1.080 59 I CA 0.026 61.153 61.300 -0.287 0.000 1.404 59 I CB 0.236 38.065 38.000 -0.285 0.000 1.403 59 I HN 0.230 nan 8.210 nan 0.000 0.539 60 R N 4.241 124.769 120.500 0.047 0.000 2.474 60 R HA 0.609 4.949 4.340 -0.000 0.000 0.295 60 R C -0.760 175.495 176.300 -0.075 0.000 0.980 60 R CA -0.405 55.644 56.100 -0.085 0.000 0.934 60 R CB 1.431 31.671 30.300 -0.100 0.000 1.101 60 R HN 0.783 nan 8.270 nan 0.000 0.469 61 T N -0.736 113.737 114.554 -0.136 0.000 2.901 61 T HA 0.374 4.723 4.350 -0.000 0.000 0.293 61 T C -0.430 174.210 174.700 -0.100 0.000 1.084 61 T CA -0.815 61.238 62.100 -0.079 0.000 1.008 61 T CB 1.866 70.705 68.868 -0.049 0.000 1.170 61 T HN 0.357 nan 8.240 nan 0.000 0.509 62 T N 3.053 117.570 114.554 -0.062 0.000 2.771 62 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 62 T C -0.259 174.412 174.700 -0.048 0.000 0.954 62 T CA -0.787 61.278 62.100 -0.057 0.000 1.045 62 T CB 0.222 69.068 68.868 -0.037 0.000 0.917 62 T HN 0.390 nan 8.240 nan 0.000 0.484 63 R N 2.268 122.737 120.500 -0.052 0.000 2.725 63 R HA 0.444 4.784 4.340 -0.000 0.000 0.277 63 R C 0.069 176.351 176.300 -0.031 0.000 0.987 63 R CA -1.025 55.052 56.100 -0.039 0.000 0.901 63 R CB 1.708 31.982 30.300 -0.044 0.000 1.207 63 R HN 0.787 nan 8.270 nan 0.000 0.463 64 I N -0.078 120.480 120.570 -0.021 0.000 2.813 64 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 64 I C 1.944 178.052 176.117 -0.015 0.000 1.196 64 I CA -0.245 61.045 61.300 -0.016 0.000 1.421 64 I CB 0.510 38.504 38.000 -0.011 0.000 1.365 64 I HN 0.769 nan 8.210 nan 0.000 0.591 65 M N 4.859 124.451 119.600 -0.013 0.000 2.124 65 M HA -0.281 4.199 4.480 -0.000 0.000 0.253 65 M C 2.184 178.480 176.300 -0.006 0.000 1.077 65 M CA 2.455 57.749 55.300 -0.009 0.000 1.085 65 M CB -0.317 32.279 32.600 -0.007 0.000 1.320 65 M HN 0.867 nan 8.290 nan 0.000 0.404 66 R N 0.235 120.733 120.500 -0.004 0.000 2.357 66 R HA -0.089 4.251 4.340 -0.000 0.000 0.202 66 R C 0.208 176.508 176.300 0.000 0.000 1.047 66 R CA 1.484 57.584 56.100 -0.000 0.000 1.034 66 R CB -0.176 30.124 30.300 0.000 0.000 0.875 66 R HN 0.623 nan 8.270 nan 0.000 0.473 67 E N -0.310 119.888 120.200 -0.003 0.000 2.846 67 E HA -0.009 4.341 4.350 -0.000 0.000 0.211 67 E C 0.480 177.075 176.600 -0.008 0.000 0.975 67 E CA 0.119 56.518 56.400 -0.003 0.000 1.211 67 E CB 1.104 30.802 29.700 -0.005 0.000 1.052 67 E HN 0.379 nan 8.360 nan 0.000 0.487 68 T N -2.066 112.482 114.554 -0.009 0.000 3.163 68 T HA 0.053 4.403 4.350 -0.000 0.000 0.260 68 T C 1.746 176.445 174.700 -0.001 0.000 1.156 68 T CA 0.881 62.969 62.100 -0.020 0.000 1.072 68 T CB 0.067 68.922 68.868 -0.021 0.000 0.937 68 T HN 0.143 nan 8.240 nan 0.000 0.528 69 A N 1.559 124.388 122.820 0.016 0.000 1.933 69 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 69 A C 2.174 179.786 177.584 0.045 0.000 1.175 69 A CA 1.202 53.261 52.037 0.037 0.000 0.628 69 A CB -0.531 18.489 19.000 0.034 0.000 0.814 69 A HN 0.696 nan 8.150 nan 0.000 0.444 70 Q N -0.638 119.176 119.800 0.024 0.000 2.247 70 Q HA 0.055 4.394 4.340 -0.000 0.000 0.205 70 Q C 1.375 177.372 176.000 -0.005 0.000 0.896 70 Q CA 0.337 56.156 55.803 0.027 0.000 0.950 70 Q CB 0.172 28.921 28.738 0.018 0.000 1.054 70 Q HN 0.876 nan 8.270 nan 0.000 0.482 71 E N 0.322 120.494 120.200 -0.047 0.000 2.110 71 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 71 E C -0.413 176.023 176.600 -0.274 0.000 0.988 71 E CA 0.790 57.078 56.400 -0.187 0.000 0.804 71 E CB 0.262 29.796 29.700 -0.277 0.000 0.745 71 E HN 0.343 nan 8.360 nan 0.000 0.458 72 Y N 0.761 121.067 120.300 0.010 0.000 2.420 72 Y HA 0.191 4.741 4.550 -0.000 0.000 0.334 72 Y C 0.240 176.157 175.900 0.028 0.000 1.094 72 Y CA -1.021 57.080 58.100 0.002 0.000 1.126 72 Y CB 1.755 40.216 38.460 0.001 0.000 1.217 72 Y HN -0.038 nan 8.280 nan 0.000 0.462 73 S N 1.107 116.930 115.700 0.206 0.000 2.549 73 S HA 0.461 4.931 4.470 -0.000 0.000 0.283 73 S C 0.402 175.150 174.600 0.247 0.000 1.320 73 S CA -0.326 57.976 58.200 0.170 0.000 1.058 73 S CB 0.819 64.090 63.200 0.119 0.000 0.882 73 S HN 0.883 nan 8.310 nan 0.000 0.498 74 G N 1.026 109.949 108.800 0.204 0.000 2.543 74 G HA2 0.577 4.537 3.960 -0.000 0.000 0.267 74 G HA3 0.577 4.537 3.960 -0.000 0.000 0.267 74 G C 1.026 176.030 174.900 0.173 0.000 1.406 74 G CA -0.501 44.716 45.100 0.195 0.000 1.048 74 G HN 1.056 nan 8.290 nan 0.000 0.548 75 A N -0.682 122.186 122.820 0.079 0.000 1.873 75 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 75 A C 1.976 179.570 177.584 0.017 0.000 1.186 75 A CA 0.923 52.955 52.037 -0.008 0.000 0.616 75 A CB -0.177 18.801 19.000 -0.037 0.000 0.823 75 A HN 0.457 nan 8.150 nan 0.000 0.442 76 R N 0.463 120.989 120.500 0.044 0.000 3.179 76 R HA 0.307 4.646 4.340 -0.000 0.000 0.317 76 R C -0.913 175.438 176.300 0.084 0.000 1.331 76 R CA 0.034 56.164 56.100 0.050 0.000 1.184 76 R CB 0.106 30.426 30.300 0.034 0.000 1.408 76 R HN 0.587 nan 8.270 nan 0.000 0.598 77 E N -0.333 119.941 120.200 0.123 0.000 2.416 77 E HA 0.173 4.523 4.350 -0.000 0.000 0.273 77 E C -1.339 175.393 176.600 0.219 0.000 0.935 77 E CA -1.086 55.408 56.400 0.156 0.000 0.784 77 E CB 1.555 31.339 29.700 0.139 0.000 1.301 77 E HN -0.036 nan 8.360 nan 0.000 0.454 78 Y N 1.122 121.455 120.300 0.055 0.000 2.511 78 Y HA 0.315 4.865 4.550 -0.000 0.000 0.347 78 Y C -0.167 175.746 175.900 0.021 0.000 1.257 78 Y CA 0.291 58.413 58.100 0.038 0.000 1.469 78 Y CB 0.570 39.035 38.460 0.009 0.000 1.353 78 Y HN 0.567 nan 8.280 nan 0.000 0.617 79 A N 2.835 125.386 122.820 -0.449 0.000 2.601 79 A HA 0.390 4.710 4.320 -0.000 0.000 0.291 79 A C -0.090 177.183 177.584 -0.519 0.000 1.075 79 A CA -0.664 51.142 52.037 -0.385 0.000 0.671 79 A CB 0.564 19.545 19.000 -0.031 0.000 1.277 79 A HN 0.830 nan 8.150 nan 0.000 0.417 80 H N -0.250 118.669 119.070 -0.251 0.000 2.357 80 H HA 0.161 4.717 4.556 -0.000 0.000 0.301 80 H C -0.395 174.629 175.328 -0.506 0.000 1.082 80 H CA 1.647 57.502 56.048 -0.321 0.000 1.342 80 H CB -0.046 29.629 29.762 -0.145 0.000 1.389 80 H HN 0.474 nan 8.280 nan 0.000 0.511 81 F N -0.346 119.649 119.950 0.075 0.000 2.588 81 F HA 0.308 4.834 4.527 -0.000 0.000 0.310 81 F C -0.387 175.555 175.800 0.238 0.000 1.082 81 F CA -0.931 57.175 58.000 0.175 0.000 0.929 81 F CB 2.451 41.640 39.000 0.316 0.000 1.254 81 F HN -0.203 nan 8.300 nan 0.000 0.455 82 D N 1.892 122.580 120.400 0.479 0.000 3.250 82 D HA 0.158 4.798 4.640 -0.000 0.000 0.252 82 D C -1.656 174.901 176.300 0.429 0.000 1.342 82 D CA -0.213 54.095 54.000 0.513 0.000 0.807 82 D CB 0.288 41.358 40.800 0.450 0.000 1.449 82 D HN 0.458 nan 8.370 nan 0.000 0.610 83 D N 0.489 121.176 120.400 0.479 0.000 2.228 83 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 83 D C 0.492 176.991 176.300 0.332 0.000 0.995 83 D CA -0.499 53.722 54.000 0.368 0.000 0.903 83 D CB 1.157 42.185 40.800 0.380 0.000 1.205 83 D HN 0.284 nan 8.370 nan 0.000 0.459 84 N N -0.456 118.370 118.700 0.211 0.000 2.563 84 N HA 0.510 5.250 4.740 -0.000 0.000 0.288 84 N C 0.582 176.165 175.510 0.122 0.000 1.246 84 N CA -0.832 52.309 53.050 0.151 0.000 0.946 84 N CB 0.282 38.819 38.487 0.084 0.000 1.213 84 N HN 0.272 nan 8.380 nan 0.000 0.578 85 A N -0.576 122.295 122.820 0.085 0.000 1.917 85 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 85 A C 2.042 179.660 177.584 0.056 0.000 1.182 85 A CA 2.173 54.248 52.037 0.063 0.000 0.633 85 A CB -1.195 17.829 19.000 0.039 0.000 0.819 85 A HN 0.865 nan 8.150 nan 0.000 0.448 86 Q N -0.864 118.965 119.800 0.049 0.000 2.050 86 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 86 Q C 2.047 178.076 176.000 0.048 0.000 0.980 86 Q CA 2.007 57.831 55.803 0.036 0.000 0.840 86 Q CB -0.242 28.514 28.738 0.031 0.000 0.898 86 Q HN 0.686 nan 8.270 nan 0.000 0.424 87 M N -0.434 119.214 119.600 0.080 0.000 2.175 87 M HA -0.139 4.340 4.480 -0.000 0.000 0.264 87 M C 2.133 178.513 176.300 0.134 0.000 1.063 87 M CA 1.090 56.454 55.300 0.106 0.000 1.119 87 M CB -0.104 32.581 32.600 0.141 0.000 1.377 87 M HN 0.295 nan 8.290 nan 0.000 0.415 88 M N -0.412 119.278 119.600 0.151 0.000 2.213 88 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 88 M C 2.053 178.422 176.300 0.116 0.000 1.062 88 M CA 1.664 57.093 55.300 0.214 0.000 1.105 88 M CB -1.156 31.553 32.600 0.181 0.000 1.385 88 M HN 0.252 nan 8.290 nan 0.000 0.417 89 R N -0.404 120.099 120.500 0.006 0.000 2.148 89 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 89 R C 2.292 178.502 176.300 -0.150 0.000 1.103 89 R CA 1.178 57.197 56.100 -0.133 0.000 0.983 89 R CB -0.435 29.822 30.300 -0.072 0.000 0.874 89 R HN 0.493 nan 8.270 nan 0.000 0.451 90 G N 0.335 109.103 108.800 -0.052 0.000 2.403 90 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 90 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 90 G C 1.320 176.197 174.900 -0.038 0.000 1.154 90 G CA 0.154 45.232 45.100 -0.037 0.000 0.784 90 G HN 0.249 nan 8.290 nan 0.000 0.538 91 R N -0.522 119.997 120.500 0.031 0.000 2.152 91 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 91 R C 2.390 178.690 176.300 -0.000 0.000 1.117 91 R CA 1.014 57.196 56.100 0.137 0.000 0.981 91 R CB -0.341 30.229 30.300 0.449 0.000 0.870 91 R HN 0.412 nan 8.270 nan 0.000 0.451 92 L N 0.601 121.573 121.223 -0.419 0.000 2.131 92 L HA -0.014 4.325 4.340 -0.000 0.000 0.206 92 L C 2.193 178.870 176.870 -0.321 0.000 1.087 92 L CA 1.527 55.907 54.840 -0.765 0.000 0.767 92 L CB -0.256 40.842 42.059 -1.602 0.000 0.917 92 L HN -0.156 nan 8.230 nan 0.000 0.441 93 R N 0.229 120.586 120.500 -0.240 0.000 2.094 93 R HA -0.244 4.095 4.340 -0.000 0.000 0.239 93 R C 2.366 178.599 176.300 -0.111 0.000 1.137 93 R CA 2.264 58.280 56.100 -0.140 0.000 0.943 93 R CB -0.369 29.866 30.300 -0.108 0.000 0.850 93 R HN 0.519 nan 8.270 nan 0.000 0.433 94 K N 0.369 120.709 120.400 -0.101 0.000 2.002 94 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 94 K C 1.870 178.404 176.600 -0.110 0.000 1.048 94 K CA 1.881 58.109 56.287 -0.099 0.000 0.930 94 K CB -0.375 32.082 32.500 -0.071 0.000 0.714 94 K HN 0.243 nan 8.250 nan 0.000 0.438 95 I N 1.437 121.947 120.570 -0.101 0.000 3.001 95 I HA -0.113 4.057 4.170 -0.000 0.000 0.268 95 I C 0.573 176.658 176.117 -0.053 0.000 1.267 95 I CA 1.262 62.481 61.300 -0.134 0.000 1.472 95 I CB -0.011 37.825 38.000 -0.273 0.000 1.089 95 I HN 0.479 nan 8.210 nan 0.000 0.468 96 T N -3.193 111.347 114.554 -0.023 0.000 3.243 96 T HA 0.201 4.550 4.350 -0.000 0.000 0.264 96 T C 0.402 175.090 174.700 -0.020 0.000 1.000 96 T CA -0.386 61.733 62.100 0.031 0.000 0.901 96 T CB -0.034 68.866 68.868 0.055 0.000 1.083 96 T HN 0.085 nan 8.240 nan 0.000 0.559 97 S N 1.673 117.331 115.700 -0.070 0.000 2.475 97 S HA 0.254 4.724 4.470 -0.000 0.000 0.298 97 S C 1.113 175.629 174.600 -0.139 0.000 1.119 97 S CA -0.701 57.430 58.200 -0.115 0.000 1.085 97 S CB 0.885 63.984 63.200 -0.169 0.000 1.028 97 S HN 0.540 nan 8.310 nan 0.000 0.489 98 D N 2.694 123.021 120.400 -0.122 0.000 2.371 98 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 98 D C 1.227 177.371 176.300 -0.261 0.000 0.986 98 D CA 0.860 54.796 54.000 -0.107 0.000 0.899 98 D CB -0.096 40.684 40.800 -0.033 0.000 0.902 98 D HN 0.368 nan 8.370 nan 0.000 0.530 99 V N -2.651 116.975 119.914 -0.479 0.000 3.085 99 V HA 0.280 4.400 4.120 -0.000 0.000 0.345 99 V C 0.390 175.632 176.094 -1.421 0.000 1.397 99 V CA -0.727 60.915 62.300 -1.096 0.000 1.165 99 V CB 0.127 31.609 31.823 -0.568 0.000 1.153 99 V HN 0.043 nan 8.190 nan 0.000 0.495 100 S N 0.661 115.866 115.700 -0.825 0.000 2.464 100 S HA 0.354 4.824 4.470 -0.000 0.000 0.313 100 S C 0.520 174.908 174.600 -0.353 0.000 1.078 100 S CA -0.573 57.295 58.200 -0.553 0.000 1.096 100 S CB -0.102 62.935 63.200 -0.271 0.000 1.032 100 S HN 0.675 nan 8.310 nan 0.000 0.498 101 W N 2.637 123.939 121.300 0.003 0.000 2.418 101 W HA -0.083 4.577 4.660 -0.000 0.000 0.292 101 W C 2.626 179.149 176.519 0.006 0.000 1.213 101 W CA 0.525 57.874 57.345 0.006 0.000 1.283 101 W CB -0.574 28.889 29.460 0.006 0.000 1.119 101 W HN 0.763 nan 8.180 nan 0.000 0.542 102 S N 0.290 116.095 115.700 0.176 0.000 2.387 102 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 102 S C 1.150 175.794 174.600 0.073 0.000 1.035 102 S CA 1.426 59.686 58.200 0.100 0.000 1.014 102 S CB -0.333 62.892 63.200 0.041 0.000 0.836 102 S HN 0.209 nan 8.310 nan 0.000 0.466 103 E N 1.174 121.401 120.200 0.044 0.000 2.789 103 E HA 0.345 4.694 4.350 -0.000 0.000 0.208 103 E C -0.774 175.865 176.600 0.066 0.000 0.988 103 E CA -0.106 56.322 56.400 0.046 0.000 1.092 103 E CB 0.258 29.956 29.700 -0.003 0.000 1.066 103 E HN 0.487 nan 8.360 nan 0.000 0.465 104 N N 1.821 120.580 118.700 0.099 0.000 2.664 104 N HA 0.163 4.903 4.740 -0.000 0.000 0.268 104 N C -2.842 172.793 175.510 0.207 0.000 1.222 104 N CA -1.299 51.826 53.050 0.125 0.000 0.805 104 N CB 1.407 39.941 38.487 0.078 0.000 1.399 104 N HN -0.193 nan 8.380 nan 0.000 0.547 105 P HA 0.253 nan 4.420 nan 0.000 0.272 105 P C -0.653 176.702 177.300 0.091 0.000 1.230 105 P CA -0.449 62.712 63.100 0.102 0.000 0.788 105 P CB 0.724 32.471 31.700 0.079 0.000 0.949 106 A N 1.930 124.798 122.820 0.080 0.000 2.327 106 A HA 0.414 4.734 4.320 -0.000 0.000 0.283 106 A C 0.540 178.165 177.584 0.068 0.000 1.127 106 A CA -0.299 51.789 52.037 0.086 0.000 0.810 106 A CB -0.155 18.903 19.000 0.096 0.000 1.066 106 A HN 0.519 nan 8.150 nan 0.000 0.492 107 S N 0.490 116.232 115.700 0.070 0.000 2.584 107 S HA 0.302 4.772 4.470 -0.000 0.000 0.270 107 S C 0.231 174.844 174.600 0.021 0.000 1.346 107 S CA -0.156 58.070 58.200 0.044 0.000 1.018 107 S CB 0.356 63.581 63.200 0.041 0.000 0.899 107 S HN 0.609 nan 8.310 nan 0.000 0.542 108 R N 1.472 121.975 120.500 0.005 0.000 2.310 108 R HA 0.435 4.775 4.340 -0.000 0.000 0.324 108 R C -0.287 176.003 176.300 -0.017 0.000 0.955 108 R CA -0.441 55.658 56.100 -0.002 0.000 0.830 108 R CB 1.278 31.591 30.300 0.022 0.000 1.154 108 R HN 0.728 nan 8.270 nan 0.000 0.458 109 T N -0.237 114.283 114.554 -0.057 0.000 2.885 109 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 109 T C -0.431 174.256 174.700 -0.021 0.000 1.019 109 T CA -1.088 60.959 62.100 -0.089 0.000 1.010 109 T CB 2.160 70.914 68.868 -0.190 0.000 1.022 109 T HN 0.347 nan 8.240 nan 0.000 0.466 110 R N 0.711 121.233 120.500 0.037 0.000 2.502 110 R HA 0.474 4.814 4.340 -0.000 0.000 0.300 110 R C -1.779 174.590 176.300 0.116 0.000 0.984 110 R CA -0.604 55.522 56.100 0.043 0.000 0.882 110 R CB 0.561 30.834 30.300 -0.045 0.000 1.180 110 R HN 0.827 nan 8.270 nan 0.000 0.444 111 H N 2.767 121.785 119.070 -0.087 0.000 2.690 111 H HA 0.313 4.868 4.556 -0.000 0.000 0.280 111 H C -0.559 174.776 175.328 0.013 0.000 1.138 111 H CA -0.413 55.611 56.048 -0.041 0.000 1.241 111 H CB 0.888 30.601 29.762 -0.082 0.000 1.394 111 H HN 0.178 nan 8.280 nan 0.000 0.489 112 V N 5.631 125.614 119.914 0.115 0.000 2.372 112 V HA 0.091 4.211 4.120 -0.000 0.000 0.261 112 V C 0.159 176.332 176.094 0.131 0.000 1.055 112 V CA -0.346 62.004 62.300 0.083 0.000 0.930 112 V CB 0.091 31.943 31.823 0.048 0.000 1.031 112 V HN 0.554 nan 8.190 nan 0.000 0.479 113 I N 4.439 125.092 120.570 0.139 0.000 2.354 113 I HA 0.568 4.737 4.170 -0.000 0.000 0.292 113 I C 0.302 176.516 176.117 0.161 0.000 0.989 113 I CA 0.458 61.862 61.300 0.173 0.000 1.188 113 I CB 1.236 39.378 38.000 0.237 0.000 1.342 113 I HN 0.638 nan 8.210 nan 0.000 0.457 114 S N 4.241 120.004 115.700 0.105 0.000 2.840 114 S HA 0.524 4.993 4.470 -0.000 0.000 0.307 114 S C -0.300 174.325 174.600 0.042 0.000 1.180 114 S CA -0.453 57.801 58.200 0.089 0.000 0.846 114 S CB 0.933 64.168 63.200 0.059 0.000 1.233 114 S HN 0.692 nan 8.310 nan 0.000 0.548 115 N N -0.141 118.584 118.700 0.041 0.000 2.725 115 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 115 N C -0.622 174.893 175.510 0.009 0.000 1.103 115 N CA 0.830 53.890 53.050 0.017 0.000 0.707 115 N CB -1.911 36.567 38.487 -0.015 0.000 1.043 115 N HN 0.326 nan 8.380 nan 0.000 0.553 116 V N 0.759 120.693 119.914 0.032 0.000 2.485 116 V HA 0.107 4.226 4.120 -0.000 0.000 0.287 116 V C 0.916 177.057 176.094 0.078 0.000 1.022 116 V CA 0.672 62.993 62.300 0.034 0.000 1.067 116 V CB 0.453 32.309 31.823 0.055 0.000 0.967 116 V HN 0.207 nan 8.190 nan 0.000 0.479 117 M N 6.586 126.254 119.600 0.114 0.000 2.253 117 M HA 0.590 5.070 4.480 -0.000 0.000 0.314 117 M C -1.062 175.452 176.300 0.357 0.000 1.019 117 M CA -0.289 55.147 55.300 0.226 0.000 0.932 117 M CB 2.187 34.959 32.600 0.288 0.000 1.606 117 M HN 0.423 nan 8.290 nan 0.000 0.430 118 I N 2.975 123.699 120.570 0.257 0.000 2.474 118 I HA 0.668 4.838 4.170 -0.000 0.000 0.294 118 I C -0.803 175.404 176.117 0.151 0.000 1.005 118 I CA -0.939 60.497 61.300 0.228 0.000 1.113 118 I CB 2.191 40.257 38.000 0.110 0.000 1.289 118 I HN 0.307 nan 8.210 nan 0.000 0.436 119 V N 3.779 123.769 119.914 0.127 0.000 2.760 119 V HA 0.311 4.431 4.120 -0.000 0.000 0.309 119 V C -0.611 175.563 176.094 0.134 0.000 1.077 119 V CA -0.895 61.413 62.300 0.012 0.000 0.910 119 V CB 2.083 33.731 31.823 -0.292 0.000 1.008 119 V HN 0.597 nan 8.190 nan 0.000 0.424 120 D N 2.532 122.981 120.400 0.083 0.000 2.449 120 D HA 0.302 4.941 4.640 -0.000 0.000 0.236 120 D C 0.559 176.840 176.300 -0.032 0.000 1.149 120 D CA 0.810 54.798 54.000 -0.020 0.000 0.878 120 D CB 1.469 42.242 40.800 -0.045 0.000 1.198 120 D HN 0.761 nan 8.370 nan 0.000 0.446 121 G N 0.942 109.623 108.800 -0.198 0.000 2.563 121 G HA2 0.172 4.132 3.960 -0.000 0.000 0.283 121 G HA3 0.172 4.132 3.960 -0.000 0.000 0.283 121 G C 0.677 175.532 174.900 -0.075 0.000 1.309 121 G CA -0.224 44.772 45.100 -0.172 0.000 1.022 121 G HN 0.328 nan 8.290 nan 0.000 0.501 122 E N -0.548 119.634 120.200 -0.029 0.000 2.051 122 E HA 0.049 4.399 4.350 -0.000 0.000 0.189 122 E C 1.160 177.728 176.600 -0.054 0.000 0.979 122 E CA 0.680 57.071 56.400 -0.015 0.000 0.803 122 E CB 0.066 29.779 29.700 0.021 0.000 0.761 122 E HN 0.403 nan 8.360 nan 0.000 0.451 123 K N 1.401 121.756 120.400 -0.076 0.000 2.185 123 K HA 0.152 4.472 4.320 -0.000 0.000 0.271 123 K C -2.382 174.136 176.600 -0.135 0.000 1.013 123 K CA -2.150 54.085 56.287 -0.087 0.000 0.943 123 K CB 0.570 33.025 32.500 -0.076 0.000 0.998 123 K HN -0.087 nan 8.250 nan 0.000 0.468 124 P HA 0.121 nan 4.420 nan 0.000 0.277 124 P C 0.164 177.363 177.300 -0.167 0.000 1.240 124 P CA 0.107 63.113 63.100 -0.157 0.000 0.798 124 P CB 1.025 32.664 31.700 -0.101 0.000 0.979 125 G N 0.539 109.209 108.800 -0.216 0.000 2.184 125 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 125 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 125 G C 0.004 174.806 174.900 -0.162 0.000 0.975 125 G CA 0.096 45.109 45.100 -0.144 0.000 0.642 125 G HN 0.623 nan 8.290 nan 0.000 0.536 126 E N -0.982 119.020 120.200 -0.331 0.000 2.212 126 E HA 0.700 5.050 4.350 -0.000 0.000 0.270 126 E C -1.147 175.123 176.600 -0.550 0.000 0.956 126 E CA -0.791 55.445 56.400 -0.273 0.000 0.825 126 E CB 1.297 30.865 29.700 -0.220 0.000 1.167 126 E HN 0.287 nan 8.360 nan 0.000 0.400 127 Y N 0.200 120.425 120.300 -0.126 0.000 2.433 127 Y HA 0.204 4.754 4.550 -0.000 0.000 0.337 127 Y C -0.342 175.467 175.900 -0.152 0.000 1.026 127 Y CA -0.980 57.055 58.100 -0.109 0.000 1.037 127 Y CB 1.522 39.953 38.460 -0.047 0.000 1.245 127 Y HN 0.467 nan 8.280 nan 0.000 0.443 128 H N 2.969 122.159 119.070 0.199 0.000 2.668 128 H HA 0.518 5.074 4.556 -0.000 0.000 0.303 128 H C -0.775 174.778 175.328 0.375 0.000 1.074 128 H CA -0.227 55.961 56.048 0.233 0.000 1.406 128 H CB 1.279 31.119 29.762 0.129 0.000 1.442 128 H HN 0.343 nan 8.280 nan 0.000 0.482 129 V N 2.453 122.662 119.914 0.492 0.000 2.604 129 V HA 0.252 4.372 4.120 -0.000 0.000 0.305 129 V C 0.278 176.496 176.094 0.206 0.000 1.043 129 V CA -0.856 61.697 62.300 0.422 0.000 0.888 129 V CB 1.930 33.949 31.823 0.326 0.000 0.995 129 V HN 0.718 nan 8.190 nan 0.000 0.429 130 S N 3.172 118.834 115.700 -0.064 0.000 2.478 130 S HA 0.834 5.303 4.470 -0.000 0.000 0.312 130 S C -0.288 174.192 174.600 -0.200 0.000 1.094 130 S CA -0.119 57.847 58.200 -0.389 0.000 1.081 130 S CB 1.247 63.822 63.200 -1.042 0.000 1.007 130 S HN 1.182 nan 8.310 nan 0.000 0.475 131 S N 2.907 118.502 115.700 -0.174 0.000 2.661 131 S HA 0.854 5.324 4.470 -0.000 0.000 0.285 131 S C -0.278 174.277 174.600 -0.076 0.000 1.138 131 S CA -0.493 57.622 58.200 -0.143 0.000 0.855 131 S CB 0.970 64.012 63.200 -0.263 0.000 1.136 131 S HN 1.490 nan 8.310 nan 0.000 0.484 132 V N -1.127 118.760 119.914 -0.045 0.000 3.096 132 V HA 1.014 5.134 4.120 -0.000 0.000 0.319 132 V C -0.825 175.310 176.094 0.069 0.000 1.103 132 V CA -1.177 61.084 62.300 -0.065 0.000 1.016 132 V CB 0.964 32.714 31.823 -0.122 0.000 1.090 132 V HN 1.304 nan 8.190 nan 0.000 0.449 133 F N 0.143 120.088 119.950 -0.007 0.000 2.645 133 F HA 0.859 5.386 4.527 -0.000 0.000 0.310 133 F C -1.426 174.393 175.800 0.033 0.000 1.102 133 F CA -1.297 56.710 58.000 0.012 0.000 0.952 133 F CB 1.628 40.638 39.000 0.017 0.000 1.326 133 F HN 0.396 nan 8.300 nan 0.000 0.456 134 I N 3.533 124.258 120.570 0.258 0.000 2.389 134 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 134 I C -0.733 175.555 176.117 0.284 0.000 0.999 134 I CA -0.921 60.526 61.300 0.246 0.000 1.129 134 I CB 1.544 39.625 38.000 0.135 0.000 1.288 134 I HN 0.528 nan 8.210 nan 0.000 0.444 135 V N 7.818 127.944 119.914 0.352 0.000 2.370 135 V HA 0.257 4.377 4.120 -0.000 0.000 0.283 135 V C -0.818 175.381 176.094 0.176 0.000 1.023 135 V CA -0.677 61.643 62.300 0.033 0.000 0.857 135 V CB 1.695 33.307 31.823 -0.350 0.000 0.985 135 V HN 0.530 nan 8.190 nan 0.000 0.443 136 Y N 6.118 126.379 120.300 -0.065 0.000 2.356 136 Y HA 0.563 5.112 4.550 -0.000 0.000 0.334 136 Y C 0.102 175.930 175.900 -0.119 0.000 0.958 136 Y CA -0.607 57.469 58.100 -0.041 0.000 1.196 136 Y CB 0.689 39.127 38.460 -0.036 0.000 1.137 136 Y HN 0.496 nan 8.280 nan 0.000 0.485 137 R N 6.345 126.752 120.500 -0.155 0.000 2.310 137 R HA 0.284 4.624 4.340 -0.000 0.000 0.324 137 R C -1.454 174.750 176.300 -0.160 0.000 0.955 137 R CA -0.252 55.749 56.100 -0.164 0.000 0.830 137 R CB 0.860 31.043 30.300 -0.196 0.000 1.154 137 R HN 0.856 nan 8.270 nan 0.000 0.458 138 N N 4.283 122.950 118.700 -0.054 0.000 2.342 138 N HA 0.381 5.121 4.740 -0.000 0.000 0.293 138 N C -1.101 174.411 175.510 0.004 0.000 1.026 138 N CA -0.378 52.654 53.050 -0.029 0.000 0.857 138 N CB 1.633 40.169 38.487 0.082 0.000 1.256 138 N HN 0.713 nan 8.380 nan 0.000 0.484 139 R N 2.631 123.134 120.500 0.004 0.000 2.781 139 R HA 0.517 4.857 4.340 -0.000 0.000 0.269 139 R C 0.340 176.652 176.300 0.020 0.000 1.025 139 R CA -0.674 55.439 56.100 0.021 0.000 0.914 139 R CB 0.862 31.183 30.300 0.035 0.000 1.236 139 R HN 0.415 nan 8.270 nan 0.000 0.465 140 L N -1.352 119.887 121.223 0.026 0.000 6.780 140 L HA -0.419 3.921 4.340 -0.000 0.000 0.053 140 L C 1.496 178.375 176.870 0.015 0.000 1.778 140 L CA 1.641 56.495 54.840 0.022 0.000 1.657 140 L CB -1.125 40.946 42.059 0.020 0.000 2.738 140 L HN 0.869 nan 8.230 nan 0.000 1.065 141 E N -0.421 119.785 120.200 0.010 0.000 2.051 141 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 141 E C 1.575 178.178 176.600 0.005 0.000 0.979 141 E CA 1.620 58.024 56.400 0.007 0.000 0.803 141 E CB 0.096 29.798 29.700 0.003 0.000 0.761 141 E HN 0.370 nan 8.360 nan 0.000 0.451 142 R N -0.447 120.053 120.500 -0.001 0.000 2.526 142 R HA 0.144 4.484 4.340 -0.000 0.000 0.346 142 R C -0.142 176.144 176.300 -0.022 0.000 0.926 142 R CA -0.139 55.956 56.100 -0.008 0.000 1.147 142 R CB 0.775 31.069 30.300 -0.009 0.000 1.629 142 R HN 0.017 nan 8.270 nan 0.000 0.516 143 Q N 1.706 121.493 119.800 -0.021 0.000 2.274 143 Q HA 0.132 4.471 4.340 -0.000 0.000 0.280 143 Q C -1.244 174.711 176.000 -0.075 0.000 1.047 143 Q CA 0.441 56.223 55.803 -0.035 0.000 0.907 143 Q CB 0.644 29.375 28.738 -0.012 0.000 1.171 143 Q HN -0.021 nan 8.270 nan 0.000 0.381 144 L N 5.381 126.534 121.223 -0.117 0.000 2.457 144 L HA 0.404 4.744 4.340 -0.000 0.000 0.266 144 L C -1.882 174.844 176.870 -0.239 0.000 0.979 144 L CA -0.260 54.446 54.840 -0.224 0.000 0.857 144 L CB 1.827 43.741 42.059 -0.241 0.000 1.213 144 L HN 0.534 nan 8.230 nan 0.000 0.418 145 D N 6.873 127.120 120.400 -0.255 0.000 2.381 145 D HA 0.460 5.100 4.640 -0.000 0.000 0.235 145 D C -0.334 175.725 176.300 -0.402 0.000 1.068 145 D CA 0.092 53.901 54.000 -0.318 0.000 0.832 145 D CB 2.224 42.937 40.800 -0.146 0.000 1.101 145 D HN 0.419 nan 8.370 nan 0.000 0.515 146 I N 2.618 122.917 120.570 -0.451 0.000 2.355 146 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 146 I C -0.442 175.526 176.117 -0.248 0.000 0.999 146 I CA -0.681 60.470 61.300 -0.248 0.000 1.163 146 I CB 0.588 38.494 38.000 -0.156 0.000 1.316 146 I HN 0.049 nan 8.210 nan 0.000 0.454 147 F N 4.364 124.388 119.950 0.123 0.000 2.497 147 F HA 0.859 5.386 4.527 -0.000 0.000 0.331 147 F C 0.463 176.396 175.800 0.221 0.000 1.060 147 F CA -0.638 57.510 58.000 0.247 0.000 0.989 147 F CB 1.724 41.040 39.000 0.526 0.000 1.245 147 F HN 0.445 nan 8.300 nan 0.000 0.486 148 A N 0.213 123.215 122.820 0.303 0.000 2.609 148 A HA 0.937 5.257 4.320 -0.000 0.000 0.291 148 A C -0.580 176.672 177.584 -0.554 0.000 1.096 148 A CA -0.077 51.852 52.037 -0.179 0.000 0.684 148 A CB 1.609 20.524 19.000 -0.143 0.000 1.282 148 A HN 1.405 nan 8.150 nan 0.000 0.412 149 G N -0.599 107.426 108.800 -1.291 0.000 2.323 149 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 149 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 149 G C -1.710 172.721 174.900 -0.782 0.000 1.278 149 G CA -0.039 44.515 45.100 -0.911 0.000 0.860 149 G HN 0.881 nan 8.290 nan 0.000 0.504 150 E N -0.174 119.888 120.200 -0.230 0.000 2.222 150 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 150 E C -0.635 176.035 176.600 0.116 0.000 0.884 150 E CA -0.762 55.601 56.400 -0.061 0.000 0.764 150 E CB 1.468 31.101 29.700 -0.113 0.000 1.169 150 E HN 0.409 nan 8.360 nan 0.000 0.413 151 R N 3.585 124.164 120.500 0.130 0.000 2.246 151 R HA 0.283 4.623 4.340 -0.000 0.000 0.332 151 R C -0.684 175.605 176.300 -0.017 0.000 0.974 151 R CA -0.554 55.582 56.100 0.060 0.000 0.837 151 R CB 1.273 31.622 30.300 0.082 0.000 1.145 151 R HN 0.236 nan 8.270 nan 0.000 0.467 152 K N 2.637 123.017 120.400 -0.033 0.000 2.263 152 K HA 0.171 4.490 4.320 -0.000 0.000 0.282 152 K C -0.677 175.978 176.600 0.092 0.000 1.089 152 K CA -0.376 55.910 56.287 -0.002 0.000 0.907 152 K CB 0.766 33.257 32.500 -0.016 0.000 1.148 152 K HN 0.342 nan 8.250 nan 0.000 0.470 153 D N 1.828 122.327 120.400 0.165 0.000 2.384 153 D HA 0.440 5.080 4.640 -0.000 0.000 0.250 153 D C -0.148 176.281 176.300 0.214 0.000 1.029 153 D CA -0.414 53.705 54.000 0.198 0.000 0.990 153 D CB 1.439 42.405 40.800 0.277 0.000 1.175 153 D HN 0.291 nan 8.370 nan 0.000 0.532 154 I N 1.602 122.257 120.570 0.141 0.000 2.439 154 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 154 I C -0.607 175.529 176.117 0.031 0.000 1.023 154 I CA -0.511 60.822 61.300 0.055 0.000 1.100 154 I CB 1.135 39.144 38.000 0.016 0.000 1.238 154 I HN 0.019 nan 8.210 nan 0.000 0.445 155 L N 6.054 127.283 121.223 0.009 0.000 2.325 155 L HA 0.593 4.933 4.340 -0.000 0.000 0.279 155 L C -0.006 176.925 176.870 0.101 0.000 1.054 155 L CA -0.586 54.228 54.840 -0.043 0.000 0.804 155 L CB 1.541 43.397 42.059 -0.339 0.000 1.200 155 L HN 0.549 nan 8.230 nan 0.000 0.436 156 R N 1.744 122.316 120.500 0.120 0.000 2.621 156 R HA 0.453 4.793 4.340 -0.000 0.000 0.292 156 R C -0.648 175.706 176.300 0.090 0.000 0.969 156 R CA -0.834 55.329 56.100 0.105 0.000 0.887 156 R CB 1.803 32.113 30.300 0.017 0.000 1.180 156 R HN 0.514 nan 8.270 nan 0.000 0.450 157 R N 1.392 121.893 120.500 0.003 0.000 2.641 157 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 157 R C -0.945 175.244 176.300 -0.186 0.000 1.074 157 R CA 0.537 56.488 56.100 -0.248 0.000 1.133 157 R CB 1.196 31.360 30.300 -0.226 0.000 1.029 157 R HN 0.660 nan 8.270 nan 0.000 0.488 158 T N 0.992 115.399 114.554 -0.244 0.000 2.840 158 T HA 0.366 4.716 4.350 -0.000 0.000 0.317 158 T C 0.042 174.652 174.700 -0.149 0.000 1.401 158 T CA -0.244 61.769 62.100 -0.145 0.000 1.028 158 T CB 1.597 70.408 68.868 -0.094 0.000 1.317 158 T HN 0.682 nan 8.240 nan 0.000 0.495 159 G N 1.308 110.050 108.800 -0.097 0.000 3.327 159 G HA2 0.334 4.294 3.960 -0.000 0.000 0.240 159 G HA3 0.334 4.294 3.960 -0.000 0.000 0.240 159 G C 0.622 175.481 174.900 -0.068 0.000 1.222 159 G CA 0.219 45.268 45.100 -0.084 0.000 0.871 159 G HN 0.742 nan 8.290 nan 0.000 0.525 160 S N -1.470 114.191 115.700 -0.065 0.000 2.738 160 S HA 0.363 4.833 4.470 -0.000 0.000 0.284 160 S C 0.951 175.524 174.600 -0.046 0.000 1.146 160 S CA -0.437 57.741 58.200 -0.036 0.000 0.997 160 S CB 1.938 65.136 63.200 -0.004 0.000 1.081 160 S HN 0.175 nan 8.310 nan 0.000 0.553 161 E N 0.368 120.547 120.200 -0.035 0.000 2.077 161 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 161 E C 2.303 178.865 176.600 -0.064 0.000 0.989 161 E CA 1.200 57.560 56.400 -0.067 0.000 0.800 161 E CB -0.499 29.151 29.700 -0.084 0.000 0.746 161 E HN 0.780 nan 8.360 nan 0.000 0.452 162 A N 0.016 122.843 122.820 0.013 0.000 1.978 162 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 162 A C 2.068 179.777 177.584 0.207 0.000 1.170 162 A CA 1.932 54.056 52.037 0.145 0.000 0.636 162 A CB -0.680 18.503 19.000 0.305 0.000 0.810 162 A HN 0.462 nan 8.150 nan 0.000 0.448 163 G N -3.131 105.678 108.800 0.015 0.000 2.320 163 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 163 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 163 G C 0.156 174.708 174.900 -0.580 0.000 1.033 163 G CA 0.580 45.533 45.100 -0.245 0.000 0.620 163 G HN 0.640 nan 8.290 nan 0.000 0.517 164 F N 0.970 120.830 119.950 -0.149 0.000 2.640 164 F HA 0.693 5.220 4.527 -0.000 0.000 0.324 164 F C 0.130 175.838 175.800 -0.153 0.000 1.077 164 F CA -0.574 57.244 58.000 -0.304 0.000 0.965 164 F CB 1.531 40.038 39.000 -0.822 0.000 1.351 164 F HN 0.310 nan 8.300 nan 0.000 0.487 165 E N 0.523 120.755 120.200 0.053 0.000 2.312 165 E HA 0.606 4.956 4.350 -0.000 0.000 0.267 165 E C -1.861 174.755 176.600 0.027 0.000 0.894 165 E CA -1.149 55.286 56.400 0.059 0.000 0.773 165 E CB 2.757 32.471 29.700 0.024 0.000 1.241 165 E HN 0.511 nan 8.360 nan 0.000 0.432 166 L N 2.130 123.384 121.223 0.052 0.000 2.278 166 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 166 L C 0.353 177.248 176.870 0.042 0.000 1.072 166 L CA 0.205 55.080 54.840 0.057 0.000 0.819 166 L CB 1.042 43.159 42.059 0.096 0.000 1.176 166 L HN 0.843 nan 8.230 nan 0.000 0.435 167 A N 5.029 127.879 122.820 0.050 0.000 2.063 167 A HA 0.236 4.556 4.320 -0.000 0.000 0.211 167 A C 0.727 178.366 177.584 0.091 0.000 1.177 167 A CA 0.333 52.403 52.037 0.055 0.000 0.759 167 A CB 0.071 19.092 19.000 0.035 0.000 0.857 167 A HN 0.627 nan 8.150 nan 0.000 0.468 168 K N -0.606 119.854 120.400 0.100 0.000 2.543 168 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 168 K C -1.473 175.182 176.600 0.091 0.000 0.934 168 K CA -0.633 55.721 56.287 0.111 0.000 0.810 168 K CB 1.676 34.248 32.500 0.120 0.000 1.315 168 K HN 0.251 nan 8.250 nan 0.000 0.433 169 R N 2.183 122.701 120.500 0.030 0.000 2.538 169 R HA 0.390 4.730 4.340 -0.000 0.000 0.292 169 R C -1.623 174.594 176.300 -0.138 0.000 1.008 169 R CA -0.383 55.694 56.100 -0.038 0.000 0.896 169 R CB 2.241 32.496 30.300 -0.075 0.000 1.187 169 R HN 0.543 nan 8.270 nan 0.000 0.440 170 T N 6.038 120.534 114.554 -0.095 0.000 2.809 170 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 170 T C -0.354 174.215 174.700 -0.217 0.000 1.015 170 T CA -0.424 61.593 62.100 -0.139 0.000 0.954 170 T CB 0.462 69.317 68.868 -0.021 0.000 0.950 170 T HN 0.401 nan 8.240 nan 0.000 0.450 171 I N 4.353 124.728 120.570 -0.324 0.000 2.301 171 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 171 I C 0.051 176.014 176.117 -0.257 0.000 1.046 171 I CA -0.247 60.899 61.300 -0.258 0.000 1.282 171 I CB 0.548 38.309 38.000 -0.397 0.000 1.409 171 I HN 0.387 nan 8.210 nan 0.000 0.484 172 L N 7.219 128.343 121.223 -0.166 0.000 2.268 172 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 172 L C -0.147 176.728 176.870 0.008 0.000 1.064 172 L CA -0.474 54.284 54.840 -0.136 0.000 0.824 172 L CB 0.613 42.576 42.059 -0.159 0.000 1.202 172 L HN 0.489 nan 8.230 nan 0.000 0.433 173 I N 2.803 123.409 120.570 0.059 0.000 2.396 173 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 173 I C 0.388 176.555 176.117 0.083 0.000 0.999 173 I CA 0.004 61.342 61.300 0.063 0.000 1.310 173 I CB 1.235 39.250 38.000 0.024 0.000 1.404 173 I HN 0.401 nan 8.210 nan 0.000 0.496 174 D N 8.056 128.479 120.400 0.038 0.000 2.994 174 D HA 0.175 4.815 4.640 -0.000 0.000 0.240 174 D C -0.485 175.834 176.300 0.032 0.000 1.195 174 D CA 0.418 54.427 54.000 0.014 0.000 0.957 174 D CB -0.025 40.753 40.800 -0.037 0.000 1.105 174 D HN 0.525 nan 8.370 nan 0.000 0.477 175 Q N -0.673 119.159 119.800 0.053 0.000 2.391 175 Q HA 0.255 4.595 4.340 -0.000 0.000 0.279 175 Q C 0.387 176.417 176.000 0.049 0.000 1.028 175 Q CA -0.568 55.264 55.803 0.048 0.000 0.836 175 Q CB 2.147 30.932 28.738 0.079 0.000 1.414 175 Q HN 0.127 nan 8.270 nan 0.000 0.397 176 S N -0.185 115.534 115.700 0.031 0.000 2.460 176 S HA 0.113 4.582 4.470 -0.000 0.000 0.185 176 S C 0.727 175.370 174.600 0.073 0.000 0.908 176 S CA 0.148 58.370 58.200 0.037 0.000 0.894 176 S CB -0.325 62.878 63.200 0.006 0.000 0.855 176 S HN 0.532 nan 8.310 nan 0.000 0.574 177 T N 4.306 118.889 114.554 0.048 0.000 2.853 177 T HA 0.287 4.637 4.350 -0.000 0.000 0.298 177 T C 0.137 174.863 174.700 0.043 0.000 0.978 177 T CA -0.114 62.017 62.100 0.052 0.000 1.152 177 T CB -0.131 68.754 68.868 0.029 0.000 0.914 177 T HN 0.213 nan 8.240 nan 0.000 0.539 178 I N 4.321 124.917 120.570 0.043 0.000 2.598 178 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 178 I C 0.820 176.956 176.117 0.032 0.000 1.140 178 I CA -0.016 61.305 61.300 0.036 0.000 1.420 178 I CB 0.097 38.091 38.000 -0.010 0.000 1.387 178 I HN 0.596 nan 8.210 nan 0.000 0.553 179 L N 6.052 127.275 121.223 -0.001 0.000 2.648 179 L HA 0.249 4.589 4.340 -0.000 0.000 0.238 179 L C 0.382 177.204 176.870 -0.080 0.000 1.316 179 L CA 0.086 54.888 54.840 -0.063 0.000 1.241 179 L CB -0.337 41.646 42.059 -0.127 0.000 1.499 179 L HN 0.614 nan 8.230 nan 0.000 0.411 180 S N -0.182 115.534 115.700 0.026 0.000 2.556 180 S HA 0.131 4.601 4.470 -0.000 0.000 0.280 180 S C 0.498 175.153 174.600 0.091 0.000 1.141 180 S CA -0.739 57.517 58.200 0.095 0.000 0.883 180 S CB 1.084 64.480 63.200 0.327 0.000 1.103 180 S HN 0.667 nan 8.310 nan 0.000 0.453 181 N N 2.376 121.123 118.700 0.079 0.000 2.512 181 N HA 0.005 4.744 4.740 -0.000 0.000 0.183 181 N C 0.305 175.851 175.510 0.060 0.000 1.073 181 N CA 0.969 54.054 53.050 0.058 0.000 0.911 181 N CB -0.181 38.334 38.487 0.046 0.000 0.964 181 N HN 0.643 nan 8.380 nan 0.000 0.447 182 N N -0.625 118.125 118.700 0.084 0.000 3.261 182 N HA 0.201 4.941 4.740 -0.000 0.000 0.248 182 N C -1.814 173.714 175.510 0.030 0.000 1.498 182 N CA -0.924 52.150 53.050 0.041 0.000 0.884 182 N CB 0.705 39.207 38.487 0.025 0.000 1.428 182 N HN 0.011 nan 8.380 nan 0.000 0.517 183 L N 0.950 122.117 121.223 -0.093 0.000 2.594 183 L HA 0.378 4.718 4.340 -0.000 0.000 0.245 183 L C 0.475 177.131 176.870 -0.358 0.000 1.460 183 L CA -0.353 54.314 54.840 -0.287 0.000 0.865 183 L CB 1.001 42.967 42.059 -0.155 0.000 1.131 183 L HN 0.805 nan 8.230 nan 0.000 0.506 184 S N -0.542 114.976 115.700 -0.302 0.000 2.605 184 S HA 0.177 4.647 4.470 -0.000 0.000 0.217 184 S C 0.303 174.673 174.600 -0.384 0.000 0.958 184 S CA -0.403 57.650 58.200 -0.245 0.000 0.919 184 S CB -0.358 62.798 63.200 -0.073 0.000 0.780 184 S HN 0.402 nan 8.310 nan 0.000 0.507 185 F N -0.822 118.845 119.950 -0.472 0.000 2.746 185 F HA 0.898 5.425 4.527 -0.000 0.000 0.378 185 F C -1.027 174.180 175.800 -0.988 0.000 1.165 185 F CA -2.430 55.164 58.000 -0.677 0.000 1.089 185 F CB 0.293 39.040 39.000 -0.422 0.000 1.439 185 F HN -0.121 nan 8.300 nan 0.000 0.516 186 F N 0.618 120.446 119.950 -0.203 0.000 2.507 186 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 186 F C -0.569 175.128 175.800 -0.172 0.000 1.116 186 F CA -1.177 56.589 58.000 -0.390 0.000 0.930 186 F CB 1.443 39.921 39.000 -0.871 0.000 1.146 186 F HN 0.279 nan 8.300 nan 0.000 0.447 187 F N 0.000 120.023 119.950 0.122 0.000 2.286 187 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 187 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 187 F CB 0.000 38.788 39.000 -0.353 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574