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 1jb2_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FINHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS EVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.406 176.600 -0.324 0.000 0.988 4 K CA 0.000 56.170 56.287 -0.196 0.000 0.838 4 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 5 P HA 0.085 nan 4.420 nan 0.000 0.271 5 P C 0.674 177.487 177.300 -0.811 0.000 1.233 5 P CA -0.701 61.873 63.100 -0.876 0.000 0.789 5 P CB 0.428 31.066 31.700 -1.770 0.000 0.951 6 I N 0.715 120.898 120.570 -0.645 0.000 2.264 6 I HA -0.184 3.986 4.170 0.000 0.000 0.248 6 I C 1.578 177.520 176.117 -0.292 0.000 1.111 6 I CA 1.254 62.346 61.300 -0.346 0.000 1.382 6 I CB -0.760 37.157 38.000 -0.139 0.000 1.060 6 I HN 0.559 nan 8.210 nan 0.000 0.418 7 W N 0.429 121.658 121.300 -0.118 0.000 2.402 7 W HA -0.064 4.596 4.660 0.000 0.000 0.286 7 W C 2.077 178.459 176.519 -0.228 0.000 1.221 7 W CA 1.170 58.410 57.345 -0.176 0.000 1.257 7 W CB -1.332 28.076 29.460 -0.087 0.000 1.120 7 W HN 0.196 nan 8.180 nan 0.000 0.551 8 E N 0.682 120.671 120.200 -0.352 0.000 2.107 8 E HA -0.216 4.135 4.350 0.000 0.000 0.191 8 E C 2.131 178.497 176.600 -0.391 0.000 0.982 8 E CA 1.381 57.603 56.400 -0.298 0.000 0.809 8 E CB -0.164 29.401 29.700 -0.224 0.000 0.756 8 E HN 0.512 nan 8.360 nan 0.000 0.459 9 Q N 0.099 119.702 119.800 -0.328 0.000 2.079 9 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 9 Q C 2.233 178.069 176.000 -0.273 0.000 0.974 9 Q CA 1.080 56.728 55.803 -0.258 0.000 0.840 9 Q CB 0.044 28.656 28.738 -0.211 0.000 0.898 9 Q HN 0.331 nan 8.270 nan 0.000 0.430 10 I N 0.415 120.789 120.570 -0.327 0.000 2.202 10 I HA -0.141 4.029 4.170 0.000 0.000 0.242 10 I C 2.350 178.237 176.117 -0.384 0.000 1.091 10 I CA 1.646 62.697 61.300 -0.415 0.000 1.368 10 I CB -1.704 35.868 38.000 -0.714 0.000 1.058 10 I HN 0.258 nan 8.210 nan 0.000 0.410 11 G N -0.219 108.316 108.800 -0.442 0.000 2.421 11 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 11 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 11 G C 1.878 176.569 174.900 -0.349 0.000 1.171 11 G CA 1.123 45.988 45.100 -0.390 0.000 0.775 11 G HN 0.407 nan 8.290 nan 0.000 0.543 12 S N 0.050 115.398 115.700 -0.586 0.000 2.382 12 S HA -0.149 4.321 4.470 0.000 0.000 0.228 12 S C 2.593 177.156 174.600 -0.062 0.000 1.027 12 S CA 1.949 60.024 58.200 -0.208 0.000 0.991 12 S CB -0.460 62.629 63.200 -0.184 0.000 0.823 12 S HN 0.384 nan 8.310 nan 0.000 0.469 13 S N -0.381 115.259 115.700 -0.101 0.000 2.371 13 S HA -0.051 4.419 4.470 0.000 0.000 0.224 13 S C 1.595 176.190 174.600 -0.009 0.000 1.029 13 S CA 1.161 59.331 58.200 -0.050 0.000 0.978 13 S CB -0.670 62.482 63.200 -0.079 0.000 0.833 13 S HN 0.654 nan 8.310 nan 0.000 0.466 14 F N 1.820 121.680 119.950 -0.149 0.000 2.134 14 F HA -0.019 4.508 4.527 0.000 0.000 0.299 14 F C 1.835 177.538 175.800 -0.162 0.000 1.097 14 F CA 1.227 59.149 58.000 -0.130 0.000 1.264 14 F CB -0.191 38.689 39.000 -0.199 0.000 1.001 14 F HN 0.196 nan 8.300 nan 0.000 0.479 15 I N 0.851 121.439 120.570 0.030 0.000 2.163 15 I HA -0.325 3.846 4.170 0.000 0.000 0.243 15 I C 2.198 178.304 176.117 -0.018 0.000 1.085 15 I CA 1.660 62.913 61.300 -0.077 0.000 1.347 15 I CB -1.849 36.252 38.000 0.169 0.000 1.044 15 I HN 0.269 nan 8.210 nan 0.000 0.408 16 N N 0.221 118.955 118.700 0.057 0.000 2.069 16 N HA -0.265 4.475 4.740 0.000 0.000 0.191 16 N C 2.191 177.714 175.510 0.022 0.000 1.031 16 N CA 1.637 54.739 53.050 0.086 0.000 0.852 16 N CB -0.331 38.194 38.487 0.065 0.000 1.018 16 N HN 0.417 nan 8.380 nan 0.000 0.423 17 H N -1.506 117.472 119.070 -0.153 0.000 2.387 17 H HA -0.177 4.380 4.556 0.000 0.000 0.299 17 H C 1.774 176.939 175.328 -0.272 0.000 1.090 17 H CA 1.640 57.563 56.048 -0.208 0.000 1.332 17 H CB -0.258 29.341 29.762 -0.272 0.000 1.386 17 H HN 0.426 nan 8.280 nan 0.000 0.516 18 Y N 0.697 120.634 120.300 -0.605 0.000 2.114 18 Y HA -0.298 4.253 4.550 0.000 0.000 0.284 18 Y C 2.063 177.701 175.900 -0.437 0.000 1.143 18 Y CA 2.109 59.808 58.100 -0.668 0.000 1.135 18 Y CB -0.821 37.117 38.460 -0.870 0.000 0.980 18 Y HN 0.181 nan 8.280 nan 0.000 0.499 19 Y N -0.511 119.713 120.300 -0.128 0.000 2.352 19 Y HA -0.242 4.309 4.550 0.000 0.000 0.292 19 Y C 2.628 178.422 175.900 -0.177 0.000 1.136 19 Y CA 0.929 58.879 58.100 -0.250 0.000 1.227 19 Y CB -0.290 38.056 38.460 -0.191 0.000 0.991 19 Y HN 0.188 nan 8.280 nan 0.000 0.545 20 Q N 0.166 119.936 119.800 -0.050 0.000 2.061 20 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 20 Q C 2.048 177.964 176.000 -0.140 0.000 0.984 20 Q CA 1.506 57.266 55.803 -0.072 0.000 0.846 20 Q CB -0.375 28.298 28.738 -0.108 0.000 0.902 20 Q HN 0.342 nan 8.270 nan 0.000 0.421 21 L N -0.847 120.189 121.223 -0.312 0.000 2.005 21 L HA -0.072 4.268 4.340 0.000 0.000 0.207 21 L C 1.998 178.750 176.870 -0.197 0.000 1.072 21 L CA 1.636 56.287 54.840 -0.315 0.000 0.744 21 L CB -0.949 40.815 42.059 -0.492 0.000 0.895 21 L HN 0.311 nan 8.230 nan 0.000 0.433 22 F N 0.511 120.223 119.950 -0.396 0.000 2.120 22 F HA -0.312 4.215 4.527 0.000 0.000 0.300 22 F C 2.015 177.767 175.800 -0.080 0.000 1.095 22 F CA 1.763 59.598 58.000 -0.276 0.000 1.249 22 F CB 0.012 38.796 39.000 -0.360 0.000 0.995 22 F HN 0.224 nan 8.300 nan 0.000 0.480 23 D N -0.681 119.870 120.400 0.251 0.000 2.363 23 D HA -0.073 4.567 4.640 0.000 0.000 0.220 23 D C 1.425 177.780 176.300 0.092 0.000 0.994 23 D CA 0.578 54.705 54.000 0.212 0.000 0.890 23 D CB -0.220 40.694 40.800 0.190 0.000 0.906 23 D HN 0.385 nan 8.370 nan 0.000 0.530 24 N N -0.180 118.536 118.700 0.027 0.000 2.516 24 N HA -0.026 4.714 4.740 0.000 0.000 0.197 24 N C -0.451 175.042 175.510 -0.029 0.000 1.064 24 N CA 0.353 53.401 53.050 -0.003 0.000 0.866 24 N CB 1.443 39.918 38.487 -0.019 0.000 1.255 24 N HN -0.006 nan 8.380 nan 0.000 0.447 25 D N 0.134 120.492 120.400 -0.070 0.000 2.362 25 D HA 0.067 4.707 4.640 0.000 0.000 0.228 25 D C 0.557 176.752 176.300 -0.174 0.000 1.326 25 D CA -0.200 53.741 54.000 -0.100 0.000 0.927 25 D CB 0.553 41.305 40.800 -0.080 0.000 1.501 25 D HN 0.072 nan 8.370 nan 0.000 0.519 26 R N 0.748 121.098 120.500 -0.250 0.000 2.293 26 R HA -0.075 4.266 4.340 0.000 0.000 0.219 26 R C 1.195 177.313 176.300 -0.302 0.000 1.091 26 R CA 1.485 57.331 56.100 -0.423 0.000 1.004 26 R CB -0.817 29.030 30.300 -0.755 0.000 0.865 26 R HN 0.310 nan 8.270 nan 0.000 0.469 27 T N -2.043 112.390 114.554 -0.201 0.000 3.072 27 T HA -0.042 4.309 4.350 0.000 0.000 0.266 27 T C 1.506 176.140 174.700 -0.110 0.000 1.127 27 T CA 0.650 62.662 62.100 -0.146 0.000 1.107 27 T CB 0.076 68.878 68.868 -0.109 0.000 0.910 27 T HN 0.404 nan 8.240 nan 0.000 0.513 28 Q N 0.005 119.732 119.800 -0.122 0.000 2.360 28 Q HA 0.381 4.721 4.340 0.000 0.000 0.202 28 Q C 1.739 177.689 176.000 -0.082 0.000 0.915 28 Q CA -0.063 55.687 55.803 -0.088 0.000 0.943 28 Q CB -0.118 28.565 28.738 -0.091 0.000 1.064 28 Q HN 0.496 nan 8.270 nan 0.000 0.511 29 L N -0.078 121.081 121.223 -0.107 0.000 2.549 29 L HA -0.054 4.286 4.340 0.000 0.000 0.229 29 L C 2.084 179.025 176.870 0.118 0.000 1.158 29 L CA 0.552 55.362 54.840 -0.050 0.000 0.842 29 L CB -0.413 41.617 42.059 -0.049 0.000 0.952 29 L HN 0.339 nan 8.230 nan 0.000 0.452 30 G N -0.011 108.852 108.800 0.104 0.000 2.462 30 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 30 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 30 G C 1.745 176.729 174.900 0.139 0.000 1.121 30 G CA 0.740 45.935 45.100 0.158 0.000 0.758 30 G HN 0.482 nan 8.290 nan 0.000 0.559 31 A N 0.792 123.661 122.820 0.082 0.000 2.070 31 A HA 0.068 4.388 4.320 0.000 0.000 0.220 31 A C 2.005 179.644 177.584 0.092 0.000 1.159 31 A CA 1.513 53.596 52.037 0.077 0.000 0.656 31 A CB -0.274 18.765 19.000 0.065 0.000 0.800 31 A HN 0.788 nan 8.150 nan 0.000 0.453 32 I N -5.422 115.187 120.570 0.066 0.000 3.974 32 I HA 0.415 4.586 4.170 0.000 0.000 0.334 32 I C -0.249 175.846 176.117 -0.037 0.000 1.437 32 I CA -0.822 60.511 61.300 0.056 0.000 1.113 32 I CB -0.615 37.416 38.000 0.051 0.000 1.063 32 I HN 0.131 nan 8.210 nan 0.000 0.400 33 Y N 1.445 121.866 120.300 0.201 0.000 2.570 33 Y HA 0.769 5.319 4.550 0.000 0.000 0.345 33 Y C 0.203 176.173 175.900 0.118 0.000 1.014 33 Y CA -1.299 56.905 58.100 0.175 0.000 1.063 33 Y CB 2.045 40.602 38.460 0.161 0.000 1.272 33 Y HN 0.030 nan 8.280 nan 0.000 0.477 34 I N -2.732 118.008 120.570 0.285 0.000 3.294 34 I HA 0.534 4.704 4.170 0.000 0.000 0.311 34 I C -0.142 176.057 176.117 0.137 0.000 1.111 34 I CA -0.928 60.471 61.300 0.166 0.000 0.976 34 I CB 1.758 39.829 38.000 0.117 0.000 1.260 34 I HN 0.406 nan 8.210 nan 0.000 0.474 35 D N 1.736 122.191 120.400 0.091 0.000 2.182 35 D HA -0.097 4.543 4.640 0.000 0.000 0.201 35 D C 1.851 178.193 176.300 0.070 0.000 0.986 35 D CA 1.880 55.922 54.000 0.070 0.000 0.847 35 D CB -0.019 40.811 40.800 0.050 0.000 0.942 35 D HN 0.679 nan 8.370 nan 0.000 0.467 36 A N 0.116 122.982 122.820 0.076 0.000 2.238 36 A HA 0.106 4.427 4.320 0.000 0.000 0.208 36 A C 1.068 178.710 177.584 0.096 0.000 1.177 36 A CA -0.055 52.025 52.037 0.073 0.000 0.804 36 A CB 0.036 19.073 19.000 0.061 0.000 0.823 36 A HN -0.003 nan 8.150 nan 0.000 0.482 37 S N -0.200 115.577 115.700 0.128 0.000 2.549 37 S HA 0.291 4.761 4.470 0.000 0.000 0.283 37 S C -0.034 174.640 174.600 0.124 0.000 1.320 37 S CA -0.114 58.189 58.200 0.171 0.000 1.058 37 S CB 0.314 63.686 63.200 0.287 0.000 0.882 37 S HN 0.454 nan 8.310 nan 0.000 0.498 38 C N 3.835 123.220 119.300 0.141 0.000 2.456 38 C HA 0.766 5.226 4.460 0.000 0.000 0.325 38 C C -0.204 174.881 174.990 0.158 0.000 1.217 38 C CA -0.791 58.303 59.018 0.126 0.000 1.687 38 C CB 0.579 28.383 27.740 0.107 0.000 2.270 38 C HN 0.793 nan 8.230 nan 0.000 0.499 39 L N 2.816 124.150 121.223 0.185 0.000 2.410 39 L HA 0.697 5.037 4.340 0.000 0.000 0.270 39 L C -0.395 176.677 176.870 0.337 0.000 0.983 39 L CA 0.303 55.296 54.840 0.255 0.000 0.822 39 L CB 1.989 44.177 42.059 0.215 0.000 1.285 39 L HN 0.722 nan 8.230 nan 0.000 0.409 40 T N 5.002 119.748 114.554 0.320 0.000 2.833 40 T HA 0.289 4.640 4.350 0.000 0.000 0.297 40 T C -1.433 173.520 174.700 0.422 0.000 1.015 40 T CA -0.039 62.249 62.100 0.314 0.000 0.963 40 T CB 0.533 69.508 68.868 0.178 0.000 0.955 40 T HN 0.591 nan 8.240 nan 0.000 0.449 41 W N 4.340 125.846 121.300 0.344 0.000 2.296 41 W HA 0.257 4.917 4.660 0.000 0.000 0.316 41 W C -0.267 176.462 176.519 0.349 0.000 1.022 41 W CA -0.894 56.685 57.345 0.390 0.000 1.324 41 W CB 0.146 29.799 29.460 0.323 0.000 1.227 41 W HN 0.882 nan 8.180 nan 0.000 0.409 42 E N 3.556 123.821 120.200 0.108 0.000 2.297 42 E HA -0.246 4.104 4.350 0.000 0.000 0.228 42 E C 1.081 177.776 176.600 0.157 0.000 1.213 42 E CA 0.984 57.433 56.400 0.083 0.000 0.712 42 E CB -1.405 28.374 29.700 0.132 0.000 1.202 42 E HN 0.987 nan 8.360 nan 0.000 0.376 43 G N -0.070 108.813 108.800 0.138 0.000 2.234 43 G HA2 -0.404 3.557 3.960 0.000 0.000 0.260 43 G HA3 -0.404 3.557 3.960 0.000 0.000 0.260 43 G C 0.242 175.212 174.900 0.116 0.000 0.987 43 G CA 0.770 45.934 45.100 0.106 0.000 0.625 43 G HN 0.382 nan 8.290 nan 0.000 0.532 44 Q N 1.219 121.144 119.800 0.208 0.000 2.256 44 Q HA 0.635 4.975 4.340 0.000 0.000 0.254 44 Q C 0.241 176.244 176.000 0.006 0.000 0.916 44 Q CA -0.114 55.751 55.803 0.104 0.000 0.932 44 Q CB 0.541 29.446 28.738 0.278 0.000 1.207 44 Q HN 0.576 nan 8.270 nan 0.000 0.426 45 Q N 2.721 122.324 119.800 -0.329 0.000 2.245 45 Q HA 0.604 4.944 4.340 0.000 0.000 0.256 45 Q C -1.113 174.459 176.000 -0.713 0.000 0.942 45 Q CA -0.404 55.228 55.803 -0.285 0.000 0.896 45 Q CB 1.407 30.059 28.738 -0.142 0.000 1.272 45 Q HN 0.523 nan 8.270 nan 0.000 0.442 46 F N 0.382 120.359 119.950 0.045 0.000 2.608 46 F HA 0.323 4.850 4.527 0.000 0.000 0.309 46 F C -0.411 175.386 175.800 -0.004 0.000 1.103 46 F CA -0.791 57.214 58.000 0.008 0.000 0.954 46 F CB 2.156 41.144 39.000 -0.020 0.000 1.267 46 F HN 0.382 nan 8.300 nan 0.000 0.444 47 Q N 1.540 121.429 119.800 0.148 0.000 2.356 47 Q HA 0.680 5.020 4.340 0.000 0.000 0.270 47 Q C -0.351 175.688 176.000 0.065 0.000 1.058 47 Q CA -0.542 55.314 55.803 0.088 0.000 0.802 47 Q CB 2.403 31.176 28.738 0.059 0.000 1.303 47 Q HN 1.155 nan 8.270 nan 0.000 0.444 48 G N 2.742 111.570 108.800 0.047 0.000 2.785 48 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 48 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 48 G C 0.013 174.914 174.900 0.002 0.000 1.155 48 G CA -0.010 45.114 45.100 0.040 0.000 0.760 48 G HN 0.800 nan 8.290 nan 0.000 0.624 49 K N 0.923 121.347 120.400 0.040 0.000 2.077 49 K HA -0.157 4.163 4.320 0.000 0.000 0.213 49 K C 2.913 179.509 176.600 -0.007 0.000 1.051 49 K CA 2.923 59.240 56.287 0.051 0.000 0.929 49 K CB -0.327 32.240 32.500 0.112 0.000 0.715 49 K HN 1.188 nan 8.250 nan 0.000 0.451 50 A N 0.778 123.598 122.820 -0.000 0.000 1.858 50 A HA -0.110 4.210 4.320 0.000 0.000 0.216 50 A C 2.365 179.921 177.584 -0.046 0.000 1.190 50 A CA 2.095 54.121 52.037 -0.018 0.000 0.617 50 A CB -1.022 17.977 19.000 -0.003 0.000 0.827 50 A HN 0.526 nan 8.150 nan 0.000 0.443 51 A N -0.344 122.463 122.820 -0.022 0.000 1.933 51 A HA -0.066 4.255 4.320 0.000 0.000 0.218 51 A C 2.145 179.658 177.584 -0.119 0.000 1.175 51 A CA 1.535 53.570 52.037 -0.004 0.000 0.628 51 A CB -0.594 18.468 19.000 0.103 0.000 0.814 51 A HN 0.516 nan 8.150 nan 0.000 0.444 52 I N 0.203 120.673 120.570 -0.167 0.000 2.163 52 I HA -0.218 3.952 4.170 0.000 0.000 0.240 52 I C 2.585 178.490 176.117 -0.353 0.000 1.081 52 I CA 1.593 62.690 61.300 -0.337 0.000 1.353 52 I CB -0.452 37.237 38.000 -0.519 0.000 1.054 52 I HN 0.344 nan 8.210 nan 0.000 0.407 53 V N -0.699 119.074 119.914 -0.235 0.000 2.332 53 V HA -0.299 3.821 4.120 0.000 0.000 0.248 53 V C 2.316 178.267 176.094 -0.238 0.000 1.055 53 V CA 2.197 64.382 62.300 -0.192 0.000 1.038 53 V CB -1.113 30.654 31.823 -0.095 0.000 0.651 53 V HN 0.552 nan 8.190 nan 0.000 0.450 54 E N 1.156 121.230 120.200 -0.210 0.000 2.085 54 E HA -0.333 4.017 4.350 0.000 0.000 0.194 54 E C 2.184 178.602 176.600 -0.304 0.000 0.994 54 E CA 1.919 58.196 56.400 -0.204 0.000 0.801 54 E CB -0.210 29.408 29.700 -0.136 0.000 0.743 54 E HN 0.639 nan 8.360 nan 0.000 0.453 55 K N 0.776 120.901 120.400 -0.458 0.000 2.002 55 K HA -0.114 4.206 4.320 0.000 0.000 0.209 55 K C 2.108 178.334 176.600 -0.624 0.000 1.048 55 K CA 1.600 57.486 56.287 -0.668 0.000 0.930 55 K CB -0.498 31.224 32.500 -1.298 0.000 0.714 55 K HN 0.244 nan 8.250 nan 0.000 0.438 56 L N 0.340 121.205 121.223 -0.596 0.000 2.083 56 L HA -0.141 4.199 4.340 0.000 0.000 0.209 56 L C 2.301 178.899 176.870 -0.454 0.000 1.083 56 L CA 1.422 55.907 54.840 -0.592 0.000 0.752 56 L CB -0.498 41.224 42.059 -0.562 0.000 0.899 56 L HN 0.156 nan 8.230 nan 0.000 0.433 57 S N -0.284 115.198 115.700 -0.364 0.000 2.423 57 S HA -0.133 4.338 4.470 0.000 0.000 0.231 57 S C 2.157 176.620 174.600 -0.229 0.000 1.014 57 S CA 1.363 59.403 58.200 -0.266 0.000 0.965 57 S CB -0.164 62.910 63.200 -0.210 0.000 0.785 57 S HN 0.623 nan 8.310 nan 0.000 0.495 58 S N 1.317 116.861 115.700 -0.260 0.000 2.481 58 S HA 0.107 4.577 4.470 0.000 0.000 0.231 58 S C 0.635 175.091 174.600 -0.241 0.000 0.996 58 S CA 0.017 58.084 58.200 -0.222 0.000 0.942 58 S CB -0.747 62.325 63.200 -0.214 0.000 0.768 58 S HN 0.379 nan 8.310 nan 0.000 0.520 59 L N 3.404 124.466 121.223 -0.269 0.000 2.601 59 L HA 0.131 4.471 4.340 0.000 0.000 0.277 59 L C -1.726 174.892 176.870 -0.419 0.000 1.219 59 L CA -1.108 53.565 54.840 -0.278 0.000 0.915 59 L CB -0.186 41.864 42.059 -0.014 0.000 1.160 59 L HN 0.163 nan 8.230 nan 0.000 0.494 60 P HA 0.054 nan 4.420 nan 0.000 0.238 60 P C -0.877 175.975 177.300 -0.746 0.000 1.714 60 P CA 0.453 63.175 63.100 -0.630 0.000 0.908 60 P CB -0.523 30.887 31.700 -0.485 0.000 1.893 61 F N -0.911 119.042 119.950 0.005 0.000 2.588 61 F HA 0.419 4.947 4.527 0.000 0.000 0.314 61 F C 1.713 177.517 175.800 0.006 0.000 1.069 61 F CA -0.850 57.161 58.000 0.019 0.000 0.931 61 F CB 2.110 41.138 39.000 0.046 0.000 1.260 61 F HN -0.114 nan 8.300 nan 0.000 0.465 62 Q N 1.132 121.056 119.800 0.207 0.000 2.387 62 Q HA 0.169 4.509 4.340 0.000 0.000 0.208 62 Q C 0.024 176.088 176.000 0.107 0.000 0.935 62 Q CA 0.485 56.353 55.803 0.109 0.000 0.891 62 Q CB 0.564 29.344 28.738 0.070 0.000 1.007 62 Q HN 0.550 nan 8.270 nan 0.000 0.548 63 K N 1.076 121.544 120.400 0.113 0.000 2.274 63 K HA 0.479 4.799 4.320 0.000 0.000 0.262 63 K C -1.695 174.933 176.600 0.047 0.000 0.961 63 K CA -0.507 55.823 56.287 0.072 0.000 0.833 63 K CB 1.383 33.912 32.500 0.048 0.000 1.102 63 K HN 0.264 nan 8.250 nan 0.000 0.436 64 I N 2.973 123.571 120.570 0.046 0.000 2.619 64 I HA 0.258 4.429 4.170 0.000 0.000 0.292 64 I C -1.804 174.318 176.117 0.008 0.000 1.100 64 I CA -0.424 60.864 61.300 -0.019 0.000 1.043 64 I CB 2.071 40.103 38.000 0.053 0.000 1.239 64 I HN 0.741 nan 8.210 nan 0.000 0.420 65 Q N 5.325 125.074 119.800 -0.085 0.000 2.274 65 Q HA 0.443 4.783 4.340 0.000 0.000 0.268 65 Q C -1.825 174.099 176.000 -0.125 0.000 1.015 65 Q CA -0.690 55.097 55.803 -0.027 0.000 0.775 65 Q CB 1.428 30.159 28.738 -0.012 0.000 1.256 65 Q HN 0.721 nan 8.270 nan 0.000 0.442 66 H N 0.672 119.668 119.070 -0.123 0.000 2.467 66 H HA 0.524 5.080 4.556 0.000 0.000 0.331 66 H C -0.764 174.515 175.328 -0.082 0.000 1.120 66 H CA -0.111 55.818 56.048 -0.199 0.000 1.270 66 H CB 1.770 31.215 29.762 -0.528 0.000 1.466 66 H HN 0.564 nan 8.280 nan 0.000 0.504 67 S N 3.273 119.037 115.700 0.108 0.000 2.647 67 S HA 0.439 4.909 4.470 0.000 0.000 0.300 67 S C -0.850 173.794 174.600 0.074 0.000 1.129 67 S CA -0.992 57.249 58.200 0.068 0.000 1.029 67 S CB 0.842 64.063 63.200 0.036 0.000 1.007 67 S HN 0.327 nan 8.310 nan 0.000 0.484 68 I N 3.770 124.369 120.570 0.049 0.000 2.342 68 I HA 0.310 4.481 4.170 0.000 0.000 0.291 68 I C 1.552 177.658 176.117 -0.019 0.000 1.010 68 I CA -0.521 60.791 61.300 0.020 0.000 1.308 68 I CB 0.628 38.676 38.000 0.081 0.000 1.400 68 I HN 1.000 nan 8.210 nan 0.000 0.488 69 T N 1.487 115.994 114.554 -0.078 0.000 3.023 69 T HA 0.658 5.008 4.350 0.000 0.000 0.253 69 T C 0.401 175.066 174.700 -0.059 0.000 1.038 69 T CA 0.092 62.151 62.100 -0.069 0.000 0.962 69 T CB 0.441 69.251 68.868 -0.096 0.000 1.018 69 T HN 0.780 nan 8.240 nan 0.000 0.521 70 A N 1.414 124.198 122.820 -0.061 0.000 2.590 70 A HA 0.640 4.960 4.320 0.000 0.000 0.296 70 A C -1.739 175.824 177.584 -0.034 0.000 1.050 70 A CA -1.175 50.837 52.037 -0.042 0.000 0.697 70 A CB 1.154 20.119 19.000 -0.059 0.000 1.277 70 A HN 0.516 nan 8.150 nan 0.000 0.411 71 Q N 1.138 120.933 119.800 -0.008 0.000 2.391 71 Q HA 0.760 5.100 4.340 0.000 0.000 0.279 71 Q C -1.944 174.006 176.000 -0.084 0.000 1.028 71 Q CA -0.935 54.845 55.803 -0.038 0.000 0.836 71 Q CB 2.594 31.380 28.738 0.080 0.000 1.414 71 Q HN 0.545 nan 8.270 nan 0.000 0.397 72 D N 1.101 121.347 120.400 -0.256 0.000 2.732 72 D HA 0.460 5.100 4.640 0.000 0.000 0.229 72 D C -1.079 174.959 176.300 -0.437 0.000 1.152 72 D CA -0.447 53.447 54.000 -0.177 0.000 0.854 72 D CB 1.816 42.581 40.800 -0.059 0.000 1.590 72 D HN 0.501 nan 8.370 nan 0.000 0.468 73 H N 0.779 119.923 119.070 0.123 0.000 2.806 73 H HA 0.410 4.966 4.556 0.000 0.000 0.367 73 H C -0.646 174.787 175.328 0.175 0.000 1.136 73 H CA -0.478 55.660 56.048 0.150 0.000 1.178 73 H CB 2.597 32.470 29.762 0.184 0.000 1.718 73 H HN 0.282 nan 8.280 nan 0.000 0.540 74 Q N 1.870 121.741 119.800 0.119 0.000 2.421 74 Q HA 0.368 4.708 4.340 0.000 0.000 0.280 74 Q C -2.797 172.969 176.000 -0.391 0.000 1.085 74 Q CA -1.969 53.708 55.803 -0.209 0.000 0.807 74 Q CB 3.830 32.475 28.738 -0.155 0.000 1.405 74 Q HN 0.373 nan 8.270 nan 0.000 0.419 75 P HA 0.151 nan 4.420 nan 0.000 0.287 75 P C -0.956 176.161 177.300 -0.304 0.000 1.270 75 P CA -0.282 62.494 63.100 -0.539 0.000 0.844 75 P CB 1.524 32.681 31.700 -0.907 0.000 1.068 76 T N -1.881 112.589 114.554 -0.140 0.000 2.942 76 T HA 0.499 4.849 4.350 0.000 0.000 0.289 76 T C -2.048 172.618 174.700 -0.057 0.000 1.044 76 T CA -2.163 59.886 62.100 -0.085 0.000 1.023 76 T CB 0.906 69.757 68.868 -0.028 0.000 1.123 76 T HN 0.061 nan 8.240 nan 0.000 0.512 77 P HA 0.078 nan 4.420 nan 0.000 0.225 77 P C 0.477 177.775 177.300 -0.004 0.000 1.148 77 P CA 0.663 63.748 63.100 -0.026 0.000 0.779 77 P CB 0.102 31.788 31.700 -0.024 0.000 0.780 78 D N -1.397 119.006 120.400 0.005 0.000 2.358 78 D HA 0.107 4.747 4.640 0.000 0.000 0.224 78 D C 0.144 176.464 176.300 0.034 0.000 1.123 78 D CA 0.143 54.153 54.000 0.016 0.000 0.833 78 D CB -0.045 40.764 40.800 0.015 0.000 0.946 78 D HN -0.106 nan 8.370 nan 0.000 0.505 79 S N -0.610 115.120 115.700 0.049 0.000 3.482 79 S HA -0.166 4.304 4.470 0.000 0.000 0.294 79 S C 0.559 175.271 174.600 0.187 0.000 1.244 79 S CA 0.190 58.454 58.200 0.105 0.000 0.911 79 S CB -1.985 61.271 63.200 0.093 0.000 1.070 79 S HN 0.411 nan 8.310 nan 0.000 0.614 80 C N 0.824 120.210 119.300 0.143 0.000 2.352 80 C HA 0.786 5.246 4.460 0.000 0.000 0.387 80 C C 0.777 175.864 174.990 0.162 0.000 1.294 80 C CA -0.704 58.440 59.018 0.211 0.000 2.137 80 C CB 0.411 28.225 27.740 0.122 0.000 2.146 80 C HN 0.606 nan 8.230 nan 0.000 0.559 81 I N 1.477 122.133 120.570 0.144 0.000 2.466 81 I HA 0.463 4.633 4.170 0.000 0.000 0.289 81 I C -0.606 175.537 176.117 0.044 0.000 1.026 81 I CA -0.130 61.192 61.300 0.037 0.000 1.078 81 I CB 1.275 39.220 38.000 -0.091 0.000 1.249 81 I HN 0.514 nan 8.210 nan 0.000 0.429 82 I N 5.040 125.635 120.570 0.042 0.000 2.404 82 I HA 0.480 4.650 4.170 0.000 0.000 0.293 82 I C -0.644 175.520 176.117 0.079 0.000 0.992 82 I CA 0.123 61.457 61.300 0.057 0.000 1.149 82 I CB 1.263 39.278 38.000 0.026 0.000 1.315 82 I HN 0.533 nan 8.210 nan 0.000 0.446 83 S N 6.258 122.024 115.700 0.110 0.000 2.526 83 S HA 0.442 4.912 4.470 0.000 0.000 0.293 83 S C -1.065 173.575 174.600 0.068 0.000 1.092 83 S CA -0.653 57.578 58.200 0.053 0.000 0.980 83 S CB 1.882 65.207 63.200 0.208 0.000 1.048 83 S HN 0.694 nan 8.310 nan 0.000 0.483 84 E N 1.842 121.996 120.200 -0.076 0.000 2.238 84 E HA 0.706 5.056 4.350 0.000 0.000 0.267 84 E C -1.749 174.788 176.600 -0.105 0.000 0.887 84 E CA -0.686 55.673 56.400 -0.067 0.000 0.769 84 E CB 1.365 31.042 29.700 -0.038 0.000 1.187 84 E HN 0.380 nan 8.360 nan 0.000 0.416 85 V N 3.613 123.427 119.914 -0.165 0.000 2.841 85 V HA 0.479 4.600 4.120 0.000 0.000 0.310 85 V C -0.877 174.977 176.094 -0.400 0.000 1.090 85 V CA -0.773 61.474 62.300 -0.089 0.000 0.930 85 V CB 2.066 34.092 31.823 0.337 0.000 1.014 85 V HN 0.573 nan 8.190 nan 0.000 0.425 86 V N 2.372 122.050 119.914 -0.394 0.000 2.789 86 V HA 1.050 5.170 4.120 0.000 0.000 0.311 86 V C 0.405 176.097 176.094 -0.671 0.000 1.073 86 V CA 0.386 62.339 62.300 -0.579 0.000 0.921 86 V CB 1.659 33.304 31.823 -0.297 0.000 1.009 86 V HN 1.203 nan 8.190 nan 0.000 0.426 87 G N 3.316 111.476 108.800 -1.066 0.000 2.435 87 G HA2 0.599 4.559 3.960 0.000 0.000 0.296 87 G HA3 0.599 4.559 3.960 0.000 0.000 0.296 87 G C -2.070 172.571 174.900 -0.431 0.000 1.240 87 G CA -0.505 44.199 45.100 -0.660 0.000 0.872 87 G HN 0.533 nan 8.290 nan 0.000 0.480 88 Q N -1.012 118.798 119.800 0.017 0.000 2.433 88 Q HA 0.778 5.119 4.340 0.000 0.000 0.279 88 Q C -0.976 175.159 176.000 0.225 0.000 1.105 88 Q CA -0.725 55.160 55.803 0.137 0.000 0.815 88 Q CB 2.560 31.317 28.738 0.032 0.000 1.403 88 Q HN 0.788 nan 8.270 nan 0.000 0.435 89 L N -1.443 119.828 121.223 0.080 0.000 2.431 89 L HA 0.843 5.184 4.340 0.000 0.000 0.266 89 L C -1.106 175.673 176.870 -0.151 0.000 0.978 89 L CA -1.065 53.677 54.840 -0.163 0.000 0.822 89 L CB 1.607 43.426 42.059 -0.398 0.000 1.310 89 L HN 0.357 nan 8.230 nan 0.000 0.409 90 K N 2.266 122.556 120.400 -0.184 0.000 2.425 90 K HA 0.887 5.207 4.320 0.000 0.000 0.259 90 K C -1.200 175.280 176.600 -0.200 0.000 0.978 90 K CA -0.293 55.912 56.287 -0.137 0.000 0.883 90 K CB 1.533 33.991 32.500 -0.071 0.000 1.110 90 K HN 1.009 nan 8.250 nan 0.000 0.436 91 A N 4.644 127.311 122.820 -0.256 0.000 2.285 91 A HA 0.585 4.905 4.320 0.000 0.000 0.310 91 A C -0.327 177.195 177.584 -0.104 0.000 1.266 91 A CA -0.436 51.390 52.037 -0.353 0.000 0.832 91 A CB 0.195 18.557 19.000 -1.062 0.000 1.163 91 A HN 0.918 nan 8.150 nan 0.000 0.499 92 D N 1.390 121.789 120.400 -0.001 0.000 3.750 92 D HA -0.240 4.400 4.640 0.000 0.000 0.149 92 D C 0.556 176.881 176.300 0.041 0.000 0.867 92 D CA 2.102 56.137 54.000 0.059 0.000 1.010 92 D CB -0.334 40.548 40.800 0.137 0.000 0.462 92 D HN 0.655 nan 8.370 nan 0.000 0.436 93 E N 1.245 121.483 120.200 0.063 0.000 2.474 93 E HA 0.120 4.470 4.350 0.000 0.000 0.195 93 E C -0.630 176.001 176.600 0.052 0.000 1.039 93 E CA 0.050 56.480 56.400 0.050 0.000 0.881 93 E CB 0.012 29.743 29.700 0.051 0.000 0.970 93 E HN 0.217 nan 8.360 nan 0.000 0.486 94 D N 1.130 121.567 120.400 0.061 0.000 2.400 94 D HA 0.052 4.692 4.640 0.000 0.000 0.238 94 D C -2.242 174.078 176.300 0.034 0.000 1.157 94 D CA -1.296 52.741 54.000 0.062 0.000 0.889 94 D CB 0.279 41.121 40.800 0.070 0.000 1.199 94 D HN -0.043 nan 8.370 nan 0.000 0.436 95 P HA 0.060 nan 4.420 nan 0.000 0.269 95 P C -0.078 177.238 177.300 0.028 0.000 1.215 95 P CA -0.368 62.755 63.100 0.038 0.000 0.780 95 P CB 0.531 32.258 31.700 0.044 0.000 0.898 96 I N 2.731 123.321 120.570 0.032 0.000 2.710 96 I HA 0.042 4.213 4.170 0.000 0.000 0.286 96 I C 0.669 176.807 176.117 0.035 0.000 1.181 96 I CA 1.176 62.490 61.300 0.024 0.000 1.430 96 I CB -0.645 37.376 38.000 0.036 0.000 1.367 96 I HN 0.337 nan 8.210 nan 0.000 0.577 97 M N 4.210 123.826 119.600 0.027 0.000 2.326 97 M HA 0.399 4.879 4.480 0.000 0.000 0.306 97 M C 0.184 176.524 176.300 0.067 0.000 1.054 97 M CA -0.501 54.825 55.300 0.043 0.000 0.922 97 M CB 2.382 35.008 32.600 0.043 0.000 1.632 97 M HN 0.699 nan 8.290 nan 0.000 0.436 98 G N 2.617 111.438 108.800 0.035 0.000 2.503 98 G HA2 0.544 4.504 3.960 0.000 0.000 0.257 98 G HA3 0.544 4.504 3.960 0.000 0.000 0.257 98 G C -1.120 173.791 174.900 0.019 0.000 1.214 98 G CA -0.205 44.891 45.100 -0.008 0.000 0.839 98 G HN 0.685 nan 8.290 nan 0.000 0.559 99 F N -0.007 119.860 119.950 -0.138 0.000 2.643 99 F HA 0.708 5.235 4.527 0.000 0.000 0.314 99 F C -0.955 174.727 175.800 -0.198 0.000 1.096 99 F CA -1.505 56.331 58.000 -0.272 0.000 0.953 99 F CB 1.975 40.836 39.000 -0.231 0.000 1.345 99 F HN 0.587 nan 8.300 nan 0.000 0.468 100 H N 1.676 120.571 119.070 -0.291 0.000 2.679 100 H HA 0.503 5.060 4.556 0.000 0.000 0.360 100 H C -2.019 173.285 175.328 -0.040 0.000 1.105 100 H CA -0.366 55.540 56.048 -0.237 0.000 1.196 100 H CB 2.363 31.985 29.762 -0.233 0.000 1.636 100 H HN 0.971 nan 8.280 nan 0.000 0.531 101 Q N 4.284 123.937 119.800 -0.244 0.000 2.345 101 Q HA 0.492 4.832 4.340 0.000 0.000 0.275 101 Q C -1.491 174.367 176.000 -0.237 0.000 1.063 101 Q CA -0.815 54.971 55.803 -0.030 0.000 0.819 101 Q CB 2.454 31.344 28.738 0.254 0.000 1.356 101 Q HN 0.642 nan 8.270 nan 0.000 0.418 102 M N 2.902 122.338 119.600 -0.273 0.000 2.393 102 M HA 0.580 5.060 4.480 0.000 0.000 0.316 102 M C -1.419 174.644 176.300 -0.394 0.000 1.087 102 M CA -0.472 54.724 55.300 -0.174 0.000 0.937 102 M CB 1.701 34.312 32.600 0.018 0.000 1.668 102 M HN 0.438 nan 8.290 nan 0.000 0.438 103 F N 2.386 122.356 119.950 0.033 0.000 2.565 103 F HA 0.666 5.193 4.527 0.000 0.000 0.313 103 F C -0.960 174.824 175.800 -0.028 0.000 1.091 103 F CA -0.940 57.054 58.000 -0.010 0.000 0.915 103 F CB 1.714 40.658 39.000 -0.093 0.000 1.208 103 F HN 0.335 nan 8.300 nan 0.000 0.453 104 L N 4.528 125.850 121.223 0.164 0.000 2.325 104 L HA 0.655 4.996 4.340 0.000 0.000 0.281 104 L C -1.364 175.535 176.870 0.048 0.000 1.004 104 L CA -0.494 54.401 54.840 0.093 0.000 0.823 104 L CB 1.061 43.172 42.059 0.086 0.000 1.236 104 L HN 0.514 nan 8.230 nan 0.000 0.415 105 L N 4.727 125.961 121.223 0.019 0.000 2.325 105 L HA 0.646 4.986 4.340 0.000 0.000 0.278 105 L C -0.439 176.587 176.870 0.260 0.000 1.023 105 L CA -0.768 54.087 54.840 0.025 0.000 0.811 105 L CB 1.788 43.778 42.059 -0.115 0.000 1.249 105 L HN 0.581 nan 8.230 nan 0.000 0.431 106 K N 1.675 122.193 120.400 0.197 0.000 2.501 106 K HA 0.297 4.617 4.320 0.000 0.000 0.252 106 K C -1.114 175.277 176.600 -0.349 0.000 0.934 106 K CA -0.686 55.605 56.287 0.007 0.000 0.797 106 K CB 1.979 34.473 32.500 -0.010 0.000 1.270 106 K HN 0.510 nan 8.250 nan 0.000 0.431 107 N N 3.849 122.022 118.700 -0.879 0.000 2.406 107 N HA 0.313 5.053 4.740 0.000 0.000 0.251 107 N C -1.295 173.936 175.510 -0.464 0.000 1.069 107 N CA -0.192 52.236 53.050 -1.037 0.000 0.947 107 N CB 0.362 38.013 38.487 -1.394 0.000 1.111 107 N HN 0.412 nan 8.380 nan 0.000 0.497 108 I N 2.663 123.049 120.570 -0.306 0.000 2.447 108 I HA 0.274 4.445 4.170 0.000 0.000 0.287 108 I C -0.324 175.716 176.117 -0.129 0.000 1.023 108 I CA -0.913 60.288 61.300 -0.164 0.000 1.083 108 I CB 1.608 39.555 38.000 -0.089 0.000 1.245 108 I HN 0.589 nan 8.210 nan 0.000 0.434 109 N N 5.078 123.716 118.700 -0.104 0.000 2.738 109 N HA -0.193 4.547 4.740 0.000 0.000 0.249 109 N C -0.568 174.891 175.510 -0.084 0.000 1.047 109 N CA 1.078 54.084 53.050 -0.073 0.000 0.707 109 N CB -0.912 37.550 38.487 -0.043 0.000 0.937 109 N HN 0.825 nan 8.380 nan 0.000 0.545 110 D N -2.823 117.502 120.400 -0.124 0.000 2.811 110 D HA -0.209 4.431 4.640 0.000 0.000 0.231 110 D C 0.118 176.350 176.300 -0.113 0.000 1.157 110 D CA 1.563 55.490 54.000 -0.122 0.000 0.716 110 D CB -1.221 39.543 40.800 -0.061 0.000 1.077 110 D HN 0.737 nan 8.370 nan 0.000 0.428 111 A N -0.461 122.263 122.820 -0.160 0.000 2.422 111 A HA 0.544 4.864 4.320 0.000 0.000 0.302 111 A C -1.040 176.454 177.584 -0.151 0.000 1.041 111 A CA -0.738 51.255 52.037 -0.074 0.000 0.708 111 A CB 1.083 20.080 19.000 -0.005 0.000 1.257 111 A HN 0.115 nan 8.150 nan 0.000 0.414 112 W N 2.299 123.641 121.300 0.071 0.000 2.345 112 W HA 0.470 5.130 4.660 0.000 0.000 0.308 112 W C 0.358 176.959 176.519 0.137 0.000 1.273 112 W CA 0.164 57.551 57.345 0.070 0.000 1.243 112 W CB 1.582 31.097 29.460 0.092 0.000 1.260 112 W HN 0.695 nan 8.180 nan 0.000 0.509 113 V N 1.482 121.508 119.914 0.187 0.000 3.046 113 V HA 0.585 4.705 4.120 0.000 0.000 0.316 113 V C -0.621 175.497 176.094 0.041 0.000 1.104 113 V CA -1.669 60.739 62.300 0.181 0.000 1.006 113 V CB 1.378 33.272 31.823 0.119 0.000 1.058 113 V HN 0.531 nan 8.190 nan 0.000 0.440 114 C N 2.989 122.329 119.300 0.067 0.000 2.285 114 C HA 0.641 5.102 4.460 0.000 0.000 0.335 114 C C 1.819 176.941 174.990 0.220 0.000 1.267 114 C CA 0.596 59.650 59.018 0.059 0.000 1.762 114 C CB 0.115 27.927 27.740 0.119 0.000 2.365 114 C HN 1.226 nan 8.230 nan 0.000 0.527 115 T N 1.854 116.510 114.554 0.170 0.000 3.040 115 T HA 0.200 4.550 4.350 0.000 0.000 0.252 115 T C 0.427 175.244 174.700 0.195 0.000 1.064 115 T CA 0.411 62.617 62.100 0.176 0.000 1.110 115 T CB -0.112 68.822 68.868 0.110 0.000 0.921 115 T HN 0.743 nan 8.240 nan 0.000 0.480 116 N N 1.514 120.333 118.700 0.197 0.000 2.336 116 N HA 0.392 5.133 4.740 0.000 0.000 0.290 116 N C -2.324 173.303 175.510 0.195 0.000 1.058 116 N CA -0.371 52.785 53.050 0.177 0.000 0.865 116 N CB 2.492 41.050 38.487 0.118 0.000 1.581 116 N HN 0.217 nan 8.380 nan 0.000 0.480 117 D N 2.532 123.049 120.400 0.195 0.000 2.863 117 D HA 0.449 5.089 4.640 0.000 0.000 0.245 117 D C -1.191 175.186 176.300 0.128 0.000 1.211 117 D CA -0.162 53.919 54.000 0.136 0.000 0.888 117 D CB 1.412 42.413 40.800 0.335 0.000 1.483 117 D HN 0.371 nan 8.370 nan 0.000 0.533 118 M N 3.511 123.137 119.600 0.043 0.000 2.263 118 M HA 0.419 4.900 4.480 0.000 0.000 0.295 118 M C -1.304 175.078 176.300 0.137 0.000 1.028 118 M CA -0.987 54.382 55.300 0.115 0.000 0.921 118 M CB 2.595 35.238 32.600 0.072 0.000 1.601 118 M HN 0.338 nan 8.290 nan 0.000 0.440 119 F N 3.300 123.246 119.950 -0.006 0.000 2.529 119 F HA 0.729 5.256 4.527 0.000 0.000 0.320 119 F C -1.106 174.574 175.800 -0.200 0.000 1.118 119 F CA -0.392 57.540 58.000 -0.113 0.000 0.915 119 F CB 1.354 40.207 39.000 -0.244 0.000 1.161 119 F HN 0.502 nan 8.300 nan 0.000 0.445 120 R N 6.063 126.058 120.500 -0.841 0.000 2.725 120 R HA 0.637 4.977 4.340 0.000 0.000 0.277 120 R C -1.714 174.100 176.300 -0.810 0.000 0.987 120 R CA -1.088 54.630 56.100 -0.636 0.000 0.901 120 R CB 2.617 32.739 30.300 -0.297 0.000 1.207 120 R HN 0.650 nan 8.270 nan 0.000 0.463 121 L N 1.269 122.194 121.223 -0.497 0.000 2.334 121 L HA 0.623 4.963 4.340 0.000 0.000 0.272 121 L C 0.205 176.974 176.870 -0.168 0.000 1.020 121 L CA -0.972 53.693 54.840 -0.293 0.000 0.812 121 L CB 1.853 43.842 42.059 -0.117 0.000 1.264 121 L HN 0.704 nan 8.230 nan 0.000 0.439 122 A N 2.086 124.840 122.820 -0.109 0.000 2.409 122 A HA 0.324 4.644 4.320 0.000 0.000 0.262 122 A C 0.934 178.459 177.584 -0.097 0.000 1.113 122 A CA -0.283 51.704 52.037 -0.084 0.000 0.790 122 A CB 0.259 19.232 19.000 -0.045 0.000 1.046 122 A HN 0.838 nan 8.150 nan 0.000 0.496 123 L N 1.911 123.049 121.223 -0.142 0.000 2.156 123 L HA 0.010 4.350 4.340 0.000 0.000 0.208 123 L C 0.339 176.904 176.870 -0.507 0.000 1.095 123 L CA 0.798 55.456 54.840 -0.304 0.000 0.770 123 L CB -0.349 41.506 42.059 -0.340 0.000 0.914 123 L HN 0.675 nan 8.230 nan 0.000 0.439 124 H N 0.294 119.366 119.070 0.003 0.000 2.609 124 H HA 0.422 4.978 4.556 0.000 0.000 0.344 124 H C -0.766 174.575 175.328 0.022 0.000 1.040 124 H CA -0.626 55.427 56.048 0.008 0.000 1.216 124 H CB 1.437 31.201 29.762 0.002 0.000 1.529 124 H HN 0.060 nan 8.280 nan 0.000 0.519 125 N N 1.748 120.528 118.700 0.134 0.000 2.362 125 N HA 0.150 4.890 4.740 0.000 0.000 0.299 125 N C -0.018 175.576 175.510 0.140 0.000 1.170 125 N CA -0.569 52.555 53.050 0.123 0.000 0.825 125 N CB 2.264 40.804 38.487 0.088 0.000 1.299 125 N HN 0.291 nan 8.380 nan 0.000 0.502 126 F N 0.000 119.965 119.950 0.025 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 58.010 58.000 0.017 0.000 1.383 126 F CB 0.000 39.003 39.000 0.005 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574