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 3frm_1_E DATA FIRST_RESID 0 DATA SEQUENCE AXSKITFKDI YIDGNKITED SRKAIYLLPP QPLKYASNTW IYKTXPTXNQ DATA SEQUENCE WLKDIEVQKK XHLNQSSYHL SFSFPANEKI DEVLLEKIRE LGFQIGVLEL DATA SEQUENCE YVIEAKALKE LSRKRDVDIQ LVSSNNINDY LHVYDAFARP FGDSYANXVK DATA SEQUENCE QHIYSSYNLD DIERLVAYVN HQPVGIVDII XTDKTIEIDG FGVLEEFQHQ DATA SEQUENCE GIGSEIQAYV GRXANERPVI LVADGKDTAK DXYLRQGYVY QGFKYHILKE DATA SEQUENCE NI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.575 177.584 -0.015 0.000 1.274 0 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 0 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 K N 0.999 121.386 120.400 -0.022 0.000 2.305 3 K HA 0.244 4.564 4.320 0.000 0.000 0.199 3 K C 0.200 176.781 176.600 -0.031 0.000 1.047 3 K CA 0.286 56.560 56.287 -0.020 0.000 0.976 3 K CB -0.040 32.452 32.500 -0.013 0.000 0.765 3 K HN 0.484 nan 8.250 nan 0.000 0.474 4 I N 2.246 122.789 120.570 -0.046 0.000 2.683 4 I HA -0.110 4.060 4.170 0.000 0.000 0.286 4 I C 0.787 176.844 176.117 -0.101 0.000 1.175 4 I CA 0.506 61.766 61.300 -0.067 0.000 1.429 4 I CB 0.910 38.862 38.000 -0.079 0.000 1.371 4 I HN 0.181 nan 8.210 nan 0.000 0.569 5 T N 1.374 115.872 114.554 -0.094 0.000 2.669 5 T HA 0.411 4.761 4.350 0.000 0.000 0.283 5 T C 0.683 175.312 174.700 -0.117 0.000 1.019 5 T CA -0.579 61.456 62.100 -0.109 0.000 1.039 5 T CB 0.488 69.358 68.868 0.002 0.000 1.374 5 T HN 0.254 nan 8.240 nan 0.000 0.523 6 F N 1.018 120.938 119.950 -0.051 0.000 2.269 6 F HA 0.112 4.639 4.527 0.000 0.000 0.301 6 F C 2.544 178.340 175.800 -0.007 0.000 1.082 6 F CA 1.007 58.988 58.000 -0.032 0.000 1.360 6 F CB -0.510 38.471 39.000 -0.033 0.000 1.041 6 F HN 0.510 nan 8.300 nan 0.000 0.512 7 K N 0.148 120.639 120.400 0.151 0.000 2.160 7 K HA -0.221 4.099 4.320 0.000 0.000 0.206 7 K C 0.899 177.542 176.600 0.072 0.000 1.047 7 K CA 1.903 58.250 56.287 0.099 0.000 0.930 7 K CB -0.422 32.122 32.500 0.073 0.000 0.720 7 K HN 0.280 nan 8.250 nan 0.000 0.450 8 D N -0.046 120.376 120.400 0.037 0.000 2.336 8 D HA 0.020 4.660 4.640 0.000 0.000 0.229 8 D C -0.136 176.192 176.300 0.047 0.000 1.061 8 D CA 0.518 54.534 54.000 0.027 0.000 0.875 8 D CB 0.232 41.025 40.800 -0.011 0.000 0.904 8 D HN 0.032 nan 8.370 nan 0.000 0.525 9 I N 1.355 121.967 120.570 0.069 0.000 2.336 9 I HA 0.093 4.263 4.170 0.000 0.000 0.292 9 I C -0.141 176.066 176.117 0.151 0.000 0.991 9 I CA -1.051 60.307 61.300 0.097 0.000 1.227 9 I CB 0.570 38.627 38.000 0.095 0.000 1.366 9 I HN -0.002 nan 8.210 nan 0.000 0.466 10 Y N 7.578 127.896 120.300 0.030 0.000 2.802 10 Y HA -0.019 4.531 4.550 0.000 0.000 0.333 10 Y C 0.106 176.017 175.900 0.017 0.000 1.244 10 Y CA 0.192 58.311 58.100 0.031 0.000 1.558 10 Y CB 0.136 38.617 38.460 0.035 0.000 1.233 10 Y HN 0.215 nan 8.280 nan 0.000 0.547 11 I N 6.476 126.797 120.570 -0.415 0.000 2.315 11 I HA 0.100 4.270 4.170 0.000 0.000 0.291 11 I C -0.065 175.509 176.117 -0.906 0.000 1.006 11 I CA -0.690 60.287 61.300 -0.539 0.000 1.265 11 I CB 1.025 38.758 38.000 -0.445 0.000 1.387 11 I HN 0.525 nan 8.210 nan 0.000 0.475 12 D N 5.763 125.704 120.400 -0.764 0.000 2.393 12 D HA 0.560 5.200 4.640 0.000 0.000 0.232 12 D C 0.216 176.378 176.300 -0.230 0.000 1.192 12 D CA 0.567 54.232 54.000 -0.558 0.000 0.882 12 D CB 0.588 41.281 40.800 -0.179 0.000 1.038 12 D HN 0.903 nan 8.370 nan 0.000 0.499 13 G N 2.784 111.517 108.800 -0.112 0.000 2.333 13 G HA2 0.010 3.970 3.960 0.000 0.000 0.330 13 G HA3 0.010 3.970 3.960 0.000 0.000 0.330 13 G C -1.322 173.709 174.900 0.218 0.000 1.465 13 G CA -1.169 43.965 45.100 0.057 0.000 0.996 13 G HN 0.500 nan 8.290 nan 0.000 0.655 14 N N 0.334 119.165 118.700 0.219 0.000 2.408 14 N HA 0.410 5.150 4.740 0.000 0.000 0.280 14 N C -0.293 175.151 175.510 -0.110 0.000 1.002 14 N CA -0.772 52.332 53.050 0.090 0.000 0.907 14 N CB 2.218 40.720 38.487 0.026 0.000 1.161 14 N HN 0.490 nan 8.380 nan 0.000 0.488 15 K N 2.881 123.076 120.400 -0.341 0.000 2.316 15 K HA 0.146 4.466 4.320 0.000 0.000 0.289 15 K C 0.174 176.542 176.600 -0.387 0.000 1.070 15 K CA -0.292 55.538 56.287 -0.763 0.000 0.928 15 K CB 0.486 32.594 32.500 -0.652 0.000 1.039 15 K HN 0.488 nan 8.250 nan 0.000 0.480 16 I N 2.645 123.004 120.570 -0.352 0.000 2.585 16 I HA -0.007 4.163 4.170 0.000 0.000 0.254 16 I C 1.115 177.110 176.117 -0.204 0.000 1.129 16 I CA 0.771 61.948 61.300 -0.205 0.000 1.455 16 I CB 0.329 38.244 38.000 -0.141 0.000 1.111 16 I HN 0.624 nan 8.210 nan 0.000 0.433 17 T N -0.475 113.919 114.554 -0.266 0.000 2.821 17 T HA 0.469 4.819 4.350 0.000 0.000 0.306 17 T C -1.567 172.975 174.700 -0.262 0.000 1.313 17 T CA -0.593 61.370 62.100 -0.227 0.000 1.012 17 T CB 1.449 70.198 68.868 -0.199 0.000 1.298 17 T HN 0.064 nan 8.240 nan 0.000 0.502 18 E N 1.630 121.712 120.200 -0.197 0.000 2.304 18 E HA 0.432 4.782 4.350 0.000 0.000 0.277 18 E C -1.561 174.965 176.600 -0.123 0.000 0.898 18 E CA -0.654 55.645 56.400 -0.167 0.000 0.764 18 E CB 1.915 31.540 29.700 -0.124 0.000 1.216 18 E HN 0.812 nan 8.360 nan 0.000 0.419 19 D N -0.055 120.278 120.400 -0.111 0.000 2.758 19 D HA 0.150 4.790 4.640 0.000 0.000 0.262 19 D C 0.996 177.277 176.300 -0.032 0.000 1.113 19 D CA -0.353 53.609 54.000 -0.063 0.000 1.114 19 D CB 0.053 40.819 40.800 -0.057 0.000 1.363 19 D HN 0.278 nan 8.370 nan 0.000 0.617 20 S N -0.777 114.919 115.700 -0.006 0.000 2.402 20 S HA -0.167 4.303 4.470 0.000 0.000 0.229 20 S C 1.552 176.179 174.600 0.046 0.000 1.021 20 S CA 0.715 58.925 58.200 0.017 0.000 0.974 20 S CB -0.451 62.761 63.200 0.020 0.000 0.800 20 S HN 0.459 nan 8.310 nan 0.000 0.484 21 R N 1.723 122.259 120.500 0.061 0.000 2.119 21 R HA 0.186 4.526 4.340 0.000 0.000 0.222 21 R C 0.864 177.270 176.300 0.177 0.000 1.088 21 R CA 1.095 57.277 56.100 0.135 0.000 0.984 21 R CB -0.179 30.230 30.300 0.181 0.000 0.884 21 R HN 0.655 nan 8.270 nan 0.000 0.447 22 K N -0.567 119.856 120.400 0.039 0.000 2.607 22 K HA 0.566 4.886 4.320 0.000 0.000 0.287 22 K C -2.075 174.423 176.600 -0.171 0.000 0.996 22 K CA -0.765 55.485 56.287 -0.062 0.000 0.876 22 K CB 1.843 34.221 32.500 -0.203 0.000 1.496 22 K HN -0.055 nan 8.250 nan 0.000 0.415 23 A N 2.012 124.726 122.820 -0.177 0.000 2.386 23 A HA 0.730 5.050 4.320 0.000 0.000 0.311 23 A C -1.028 176.382 177.584 -0.291 0.000 1.068 23 A CA -0.993 50.911 52.037 -0.222 0.000 0.743 23 A CB 0.904 19.853 19.000 -0.084 0.000 1.258 23 A HN 0.613 nan 8.150 nan 0.000 0.429 24 I N 1.853 122.157 120.570 -0.444 0.000 2.389 24 I HA 0.339 4.509 4.170 0.000 0.000 0.288 24 I C -1.414 174.504 176.117 -0.331 0.000 0.999 24 I CA -0.326 60.737 61.300 -0.396 0.000 1.129 24 I CB 1.355 39.033 38.000 -0.537 0.000 1.288 24 I HN 0.658 nan 8.210 nan 0.000 0.444 25 Y N 6.560 126.836 120.300 -0.040 0.000 2.352 25 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 25 Y C -0.503 175.421 175.900 0.040 0.000 0.992 25 Y CA -0.908 57.187 58.100 -0.008 0.000 1.100 25 Y CB 1.649 40.106 38.460 -0.005 0.000 1.192 25 Y HN 0.298 nan 8.280 nan 0.000 0.458 26 L N 3.959 125.257 121.223 0.124 0.000 2.422 26 L HA 0.496 4.836 4.340 0.000 0.000 0.264 26 L C -1.480 175.418 176.870 0.046 0.000 0.984 26 L CA -0.880 54.009 54.840 0.082 0.000 0.819 26 L CB 2.099 44.185 42.059 0.046 0.000 1.330 26 L HN 0.527 nan 8.230 nan 0.000 0.410 27 L N 6.395 127.629 121.223 0.018 0.000 2.462 27 L HA 0.572 4.912 4.340 0.000 0.000 0.255 27 L C -2.060 174.788 176.870 -0.037 0.000 1.076 27 L CA -1.379 53.456 54.840 -0.008 0.000 0.920 27 L CB 1.492 43.544 42.059 -0.013 0.000 1.214 27 L HN 0.318 nan 8.230 nan 0.000 0.472 28 P HA 0.032 nan 4.420 nan 0.000 0.217 28 P C -1.538 175.730 177.300 -0.055 0.000 1.150 28 P CA 1.001 64.072 63.100 -0.047 0.000 0.832 28 P CB -0.424 31.256 31.700 -0.034 0.000 0.787 29 P HA -0.001 nan 4.420 nan 0.000 0.242 29 P C -0.146 177.104 177.300 -0.083 0.000 1.197 29 P CA 1.065 64.133 63.100 -0.054 0.000 0.765 29 P CB -0.173 31.503 31.700 -0.040 0.000 0.936 30 Q N -0.141 119.601 119.800 -0.097 0.000 3.394 30 Q HA 0.157 4.497 4.340 0.000 0.000 0.285 30 Q C -2.079 173.851 176.000 -0.116 0.000 0.866 30 Q CA -1.264 54.458 55.803 -0.134 0.000 0.844 30 Q CB 1.365 29.988 28.738 -0.192 0.000 1.472 30 Q HN 0.163 nan 8.270 nan 0.000 0.401 31 P HA -0.039 nan 4.420 nan 0.000 0.245 31 P C 0.444 177.714 177.300 -0.049 0.000 1.212 31 P CA 0.436 63.473 63.100 -0.106 0.000 0.774 31 P CB 0.360 31.967 31.700 -0.155 0.000 0.999 32 L N -1.163 120.009 121.223 -0.085 0.000 2.607 32 L HA 0.258 4.598 4.340 0.000 0.000 0.228 32 L C 1.291 178.006 176.870 -0.259 0.000 1.123 32 L CA 0.423 55.206 54.840 -0.095 0.000 0.890 32 L CB -0.782 41.194 42.059 -0.138 0.000 1.103 32 L HN -0.211 nan 8.230 nan 0.000 0.468 33 K N 0.111 120.392 120.400 -0.198 0.000 2.150 33 K HA 0.065 4.385 4.320 0.000 0.000 0.261 33 K C 0.572 177.113 176.600 -0.097 0.000 1.127 33 K CA -0.218 55.953 56.287 -0.195 0.000 0.989 33 K CB 0.035 32.439 32.500 -0.161 0.000 1.475 33 K HN -0.064 nan 8.250 nan 0.000 0.391 34 Y N 1.494 121.636 120.300 -0.264 0.000 2.139 34 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 34 Y C 2.150 177.958 175.900 -0.154 0.000 1.179 34 Y CA 1.382 59.217 58.100 -0.441 0.000 1.161 34 Y CB -0.955 37.215 38.460 -0.483 0.000 0.970 34 Y HN 0.697 nan 8.280 nan 0.000 0.511 35 A N -0.919 121.942 122.820 0.067 0.000 2.015 35 A HA -0.086 4.234 4.320 0.000 0.000 0.219 35 A C 2.152 179.715 177.584 -0.035 0.000 1.163 35 A CA 1.634 53.679 52.037 0.013 0.000 0.646 35 A CB -0.645 18.362 19.000 0.012 0.000 0.806 35 A HN 0.353 nan 8.150 nan 0.000 0.448 36 S N 0.243 115.938 115.700 -0.007 0.000 2.577 36 S HA 0.147 4.617 4.470 0.000 0.000 0.219 36 S C 0.143 174.799 174.600 0.092 0.000 0.962 36 S CA -0.351 57.854 58.200 0.008 0.000 0.921 36 S CB -0.020 63.178 63.200 -0.003 0.000 0.789 36 S HN 0.534 nan 8.310 nan 0.000 0.497 37 N N 1.786 120.564 118.700 0.129 0.000 2.727 37 N HA 0.302 5.042 4.740 0.000 0.000 0.252 37 N C -0.996 174.701 175.510 0.312 0.000 1.283 37 N CA 0.126 53.287 53.050 0.184 0.000 0.782 37 N CB 1.786 40.333 38.487 0.101 0.000 1.199 37 N HN 0.126 nan 8.380 nan 0.000 0.520 38 T N -0.606 114.130 114.554 0.304 0.000 2.718 38 T HA 0.520 4.870 4.350 0.000 0.000 0.306 38 T C -1.941 172.974 174.700 0.360 0.000 1.485 38 T CA -0.326 61.913 62.100 0.232 0.000 0.997 38 T CB 0.737 69.666 68.868 0.103 0.000 1.504 38 T HN 0.133 nan 8.240 nan 0.000 0.497 39 W N 2.089 123.304 121.300 -0.141 0.000 2.632 39 W HA 0.687 5.347 4.660 -0.000 0.000 0.328 39 W C -0.853 175.591 176.519 -0.125 0.000 1.044 39 W CA -1.257 56.020 57.345 -0.115 0.000 1.225 39 W CB 1.167 30.494 29.460 -0.221 0.000 1.396 39 W HN 0.358 nan 8.180 nan 0.000 0.499 40 I N 4.561 125.206 120.570 0.125 0.000 2.330 40 I HA 0.158 4.328 4.170 0.000 0.000 0.289 40 I C -0.444 175.690 176.117 0.028 0.000 1.001 40 I CA -1.968 59.372 61.300 0.067 0.000 1.193 40 I CB -0.265 37.795 38.000 0.099 0.000 1.345 40 I HN 0.244 nan 8.210 nan 0.000 0.461 41 Y N 5.674 126.039 120.300 0.108 0.000 2.346 41 Y HA 0.134 4.684 4.550 -0.000 0.000 0.330 41 Y C 1.492 177.436 175.900 0.072 0.000 1.178 41 Y CA 0.219 58.374 58.100 0.092 0.000 1.331 41 Y CB 1.038 39.522 38.460 0.040 0.000 1.253 41 Y HN 0.474 nan 8.280 nan 0.000 0.529 42 K N 0.214 120.774 120.400 0.267 0.000 2.287 42 K HA 0.101 4.421 4.320 0.000 0.000 0.199 42 K C 0.387 177.077 176.600 0.149 0.000 1.061 42 K CA 0.912 57.297 56.287 0.162 0.000 0.976 42 K CB 0.360 32.923 32.500 0.105 0.000 0.898 42 K HN 0.743 nan 8.250 nan 0.000 0.492 49 Q N 0.834 120.676 119.800 0.071 0.000 2.079 49 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 49 Q C 1.442 177.513 176.000 0.118 0.000 0.974 49 Q CA 1.834 57.693 55.803 0.094 0.000 0.840 49 Q CB -0.257 28.544 28.738 0.105 0.000 0.898 49 Q HN 0.542 nan 8.270 nan 0.000 0.430 50 W N 0.265 121.521 121.300 -0.075 0.000 2.358 50 W HA -0.106 4.554 4.660 0.000 0.000 0.303 50 W C 1.416 177.834 176.519 -0.169 0.000 1.208 50 W CA 1.537 58.790 57.345 -0.153 0.000 1.274 50 W CB -0.395 28.940 29.460 -0.209 0.000 1.138 50 W HN 0.215 nan 8.180 nan 0.000 0.515 51 L N 0.615 121.696 121.223 -0.237 0.000 2.131 51 L HA -0.212 4.128 4.340 0.000 0.000 0.210 51 L C 2.540 179.218 176.870 -0.320 0.000 1.092 51 L CA 1.532 56.134 54.840 -0.397 0.000 0.759 51 L CB -0.909 41.059 42.059 -0.152 0.000 0.903 51 L HN -0.086 nan 8.230 nan 0.000 0.435 52 K N -0.168 120.128 120.400 -0.174 0.000 2.097 52 K HA -0.154 4.166 4.320 0.000 0.000 0.205 52 K C 1.605 178.130 176.600 -0.125 0.000 1.050 52 K CA 1.315 57.541 56.287 -0.101 0.000 0.938 52 K CB 0.041 32.536 32.500 -0.008 0.000 0.718 52 K HN 0.276 nan 8.250 nan 0.000 0.442 53 D N 0.702 120.986 120.400 -0.194 0.000 2.162 53 D HA -0.073 4.567 4.640 0.000 0.000 0.203 53 D C 1.846 177.889 176.300 -0.429 0.000 0.967 53 D CA 0.682 54.545 54.000 -0.227 0.000 0.840 53 D CB -0.098 40.612 40.800 -0.151 0.000 0.972 53 D HN 0.159 nan 8.370 nan 0.000 0.482 54 I N 1.576 121.820 120.570 -0.543 0.000 2.113 54 I HA -0.308 3.862 4.170 0.000 0.000 0.242 54 I C 2.292 178.261 176.117 -0.247 0.000 1.057 54 I CA 1.299 62.372 61.300 -0.378 0.000 1.314 54 I CB -0.222 37.453 38.000 -0.541 0.000 1.022 54 I HN -0.022 nan 8.210 nan 0.000 0.408 55 E N 0.427 120.500 120.200 -0.212 0.000 2.085 55 E HA -0.181 4.169 4.350 0.000 0.000 0.194 55 E C 2.367 178.911 176.600 -0.094 0.000 0.994 55 E CA 1.302 57.626 56.400 -0.127 0.000 0.801 55 E CB -0.578 29.067 29.700 -0.092 0.000 0.743 55 E HN 0.401 nan 8.360 nan 0.000 0.453 56 V N 1.194 121.067 119.914 -0.069 0.000 2.307 56 V HA -0.237 3.883 4.120 0.000 0.000 0.245 56 V C 2.628 178.722 176.094 0.001 0.000 1.045 56 V CA 1.983 64.303 62.300 0.035 0.000 1.024 56 V CB -0.558 31.392 31.823 0.212 0.000 0.651 56 V HN 0.267 nan 8.190 nan 0.000 0.449 57 Q N 0.259 119.953 119.800 -0.176 0.000 2.224 57 Q HA -0.240 4.100 4.340 0.000 0.000 0.203 57 Q C 2.268 178.002 176.000 -0.444 0.000 0.970 57 Q CA 1.746 57.309 55.803 -0.399 0.000 0.865 57 Q CB -0.050 28.141 28.738 -0.912 0.000 0.922 57 Q HN 0.656 nan 8.270 nan 0.000 0.445 58 K N 0.699 120.932 120.400 -0.279 0.000 2.002 58 K HA -0.128 4.192 4.320 0.000 0.000 0.209 58 K C 0.316 176.861 176.600 -0.090 0.000 1.048 58 K CA 1.093 57.273 56.287 -0.178 0.000 0.930 58 K CB 0.066 32.496 32.500 -0.117 0.000 0.714 58 K HN 0.020 nan 8.250 nan 0.000 0.438 62 L N 2.125 123.370 121.223 0.036 0.000 2.131 62 L HA -0.068 4.272 4.340 0.000 0.000 0.210 62 L C 1.527 178.398 176.870 0.002 0.000 1.092 62 L CA 1.678 56.532 54.840 0.023 0.000 0.759 62 L CB -1.154 40.942 42.059 0.061 0.000 0.903 62 L HN 0.300 nan 8.230 nan 0.000 0.435 63 N N -0.323 118.382 118.700 0.008 0.000 2.149 63 N HA -0.229 4.511 4.740 0.000 0.000 0.188 63 N C 1.282 176.781 175.510 -0.019 0.000 1.019 63 N CA 1.062 54.114 53.050 0.004 0.000 0.857 63 N CB 0.013 38.508 38.487 0.013 0.000 0.997 63 N HN 0.589 nan 8.380 nan 0.000 0.426 64 Q N -0.294 119.479 119.800 -0.044 0.000 2.246 64 Q HA 0.319 4.659 4.340 0.000 0.000 0.202 64 Q C -0.306 175.603 176.000 -0.152 0.000 0.883 64 Q CA -0.020 55.737 55.803 -0.077 0.000 0.952 64 Q CB 0.733 29.428 28.738 -0.071 0.000 1.078 64 Q HN -0.088 nan 8.270 nan 0.000 0.493 65 S N -0.623 114.951 115.700 -0.210 0.000 3.586 65 S HA -0.139 4.331 4.470 0.000 0.000 0.309 65 S C -0.206 173.869 174.600 -0.875 0.000 1.195 65 S CA 0.713 58.638 58.200 -0.459 0.000 0.895 65 S CB -1.801 61.272 63.200 -0.211 0.000 0.983 65 S HN 0.585 nan 8.310 nan 0.000 0.563 66 S N 0.025 115.339 115.700 -0.642 0.000 2.554 66 S HA 0.569 5.039 4.470 0.000 0.000 0.278 66 S C 0.088 174.327 174.600 -0.602 0.000 1.242 66 S CA -0.398 57.454 58.200 -0.581 0.000 1.051 66 S CB 0.454 63.272 63.200 -0.637 0.000 0.986 66 S HN 0.392 nan 8.310 nan 0.000 0.502 67 Y N 1.450 121.787 120.300 0.062 0.000 2.682 67 Y HA 0.252 4.802 4.550 -0.000 0.000 0.251 67 Y C 0.927 176.855 175.900 0.048 0.000 1.172 67 Y CA -0.643 57.488 58.100 0.052 0.000 1.186 67 Y CB 0.005 38.511 38.460 0.076 0.000 1.216 67 Y HN 0.693 nan 8.280 nan 0.000 0.540 68 H N -1.428 117.698 119.070 0.093 0.000 2.864 68 H HA 0.842 5.398 4.556 0.000 0.000 0.354 68 H C -1.564 173.793 175.328 0.047 0.000 1.208 68 H CA -1.406 54.612 56.048 -0.049 0.000 1.191 68 H CB 1.867 31.441 29.762 -0.313 0.000 1.889 68 H HN 0.052 nan 8.280 nan 0.000 0.574 69 L N 0.622 121.844 121.223 -0.003 0.000 2.422 69 L HA 0.460 4.800 4.340 0.000 0.000 0.264 69 L C -0.516 176.403 176.870 0.081 0.000 0.984 69 L CA -0.705 54.102 54.840 -0.054 0.000 0.819 69 L CB 2.410 44.496 42.059 0.044 0.000 1.330 69 L HN 0.717 nan 8.230 nan 0.000 0.410 70 S N 1.644 117.227 115.700 -0.196 0.000 2.603 70 S HA 0.814 5.284 4.470 0.000 0.000 0.274 70 S C -1.595 172.704 174.600 -0.502 0.000 1.168 70 S CA -0.336 57.814 58.200 -0.083 0.000 0.963 70 S CB 0.680 63.934 63.200 0.089 0.000 1.078 70 S HN 0.363 nan 8.310 nan 0.000 0.477 71 F N 1.598 121.651 119.950 0.171 0.000 2.588 71 F HA 0.582 5.109 4.527 -0.000 0.000 0.310 71 F C 0.391 176.201 175.800 0.017 0.000 1.082 71 F CA -0.736 57.276 58.000 0.020 0.000 0.929 71 F CB 2.376 41.339 39.000 -0.061 0.000 1.254 71 F HN 0.388 nan 8.300 nan 0.000 0.455 72 S N 1.815 117.595 115.700 0.133 0.000 2.454 72 S HA 0.653 5.123 4.470 0.000 0.000 0.306 72 S C -0.911 173.707 174.600 0.030 0.000 1.100 72 S CA -0.502 57.772 58.200 0.123 0.000 1.087 72 S CB 0.559 63.818 63.200 0.099 0.000 1.019 72 S HN 0.334 nan 8.310 nan 0.000 0.480 73 F N 4.004 124.150 119.950 0.328 0.000 2.371 73 F HA 0.410 4.937 4.527 0.000 0.000 0.329 73 F C -1.776 174.109 175.800 0.143 0.000 1.107 73 F CA -2.099 56.053 58.000 0.252 0.000 1.137 73 F CB 0.339 39.432 39.000 0.155 0.000 1.214 73 F HN 0.314 nan 8.300 nan 0.000 0.536 74 P HA 0.072 nan 4.420 nan 0.000 0.268 74 P C -0.858 176.450 177.300 0.015 0.000 1.204 74 P CA -0.276 62.905 63.100 0.135 0.000 0.768 74 P CB 0.291 32.066 31.700 0.125 0.000 0.842 75 A N 4.137 126.892 122.820 -0.107 0.000 2.600 75 A HA -0.127 4.193 4.320 0.000 0.000 0.244 75 A C 1.078 178.480 177.584 -0.304 0.000 1.016 75 A CA 0.444 52.325 52.037 -0.260 0.000 0.778 75 A CB -1.101 17.846 19.000 -0.089 0.000 0.920 75 A HN 0.733 nan 8.150 nan 0.000 0.513 76 N N 0.127 118.382 118.700 -0.741 0.000 2.714 76 N HA -0.149 4.591 4.740 0.000 0.000 0.250 76 N C -0.438 174.896 175.510 -0.292 0.000 1.117 76 N CA 1.783 54.195 53.050 -1.063 0.000 0.719 76 N CB -1.129 37.043 38.487 -0.524 0.000 1.081 76 N HN 0.925 nan 8.380 nan 0.000 0.557 77 E N 0.555 120.749 120.200 -0.010 0.000 2.191 77 E HA 0.331 4.681 4.350 0.000 0.000 0.274 77 E C 0.047 176.865 176.600 0.363 0.000 0.948 77 E CA -0.742 55.766 56.400 0.180 0.000 0.802 77 E CB 2.179 31.931 29.700 0.087 0.000 1.137 77 E HN 0.066 nan 8.360 nan 0.000 0.397 78 K N 3.233 123.771 120.400 0.230 0.000 2.227 78 K HA 0.265 4.585 4.320 0.000 0.000 0.280 78 K C -0.422 176.093 176.600 -0.141 0.000 1.041 78 K CA -0.435 55.904 56.287 0.087 0.000 0.905 78 K CB 0.562 33.090 32.500 0.047 0.000 1.068 78 K HN 0.473 nan 8.250 nan 0.000 0.470 79 I N 4.104 124.440 120.570 -0.390 0.000 2.496 79 I HA -0.031 4.139 4.170 0.000 0.000 0.285 79 I C 0.270 176.149 176.117 -0.396 0.000 1.080 79 I CA -0.343 60.641 61.300 -0.526 0.000 1.404 79 I CB 0.647 38.135 38.000 -0.854 0.000 1.403 79 I HN 0.596 nan 8.210 nan 0.000 0.539 80 D N 4.833 125.044 120.400 -0.316 0.000 2.449 80 D HA -0.074 4.566 4.640 0.000 0.000 0.236 80 D C 1.063 177.216 176.300 -0.244 0.000 1.149 80 D CA 0.139 54.000 54.000 -0.232 0.000 0.878 80 D CB 0.789 41.479 40.800 -0.184 0.000 1.198 80 D HN 0.527 nan 8.370 nan 0.000 0.446 81 E N 1.600 121.690 120.200 -0.183 0.000 2.085 81 E HA -0.172 4.178 4.350 0.000 0.000 0.194 81 E C 1.625 178.133 176.600 -0.154 0.000 0.994 81 E CA 1.020 57.322 56.400 -0.164 0.000 0.801 81 E CB -0.306 29.323 29.700 -0.117 0.000 0.743 81 E HN 0.288 nan 8.360 nan 0.000 0.453 82 V N -0.106 119.727 119.914 -0.135 0.000 2.295 82 V HA -0.180 3.940 4.120 0.000 0.000 0.246 82 V C 2.282 178.295 176.094 -0.136 0.000 1.049 82 V CA 1.876 64.112 62.300 -0.108 0.000 1.024 82 V CB -0.402 31.371 31.823 -0.083 0.000 0.648 82 V HN 0.453 nan 8.190 nan 0.000 0.447 83 L N -0.289 120.815 121.223 -0.198 0.000 2.083 83 L HA -0.105 4.235 4.340 0.000 0.000 0.209 83 L C 2.176 178.843 176.870 -0.337 0.000 1.083 83 L CA 1.902 56.576 54.840 -0.276 0.000 0.752 83 L CB -0.834 40.995 42.059 -0.382 0.000 0.899 83 L HN 0.305 nan 8.230 nan 0.000 0.433 84 L N -0.716 120.311 121.223 -0.327 0.000 2.012 84 L HA -0.225 4.115 4.340 0.000 0.000 0.210 84 L C 2.666 179.424 176.870 -0.187 0.000 1.073 84 L CA 1.297 55.953 54.840 -0.306 0.000 0.748 84 L CB -0.659 41.233 42.059 -0.278 0.000 0.891 84 L HN 0.247 nan 8.230 nan 0.000 0.431 85 E N 0.077 120.198 120.200 -0.132 0.000 2.049 85 E HA -0.272 4.078 4.350 0.000 0.000 0.198 85 E C 2.107 178.695 176.600 -0.022 0.000 1.007 85 E CA 1.283 57.645 56.400 -0.064 0.000 0.809 85 E CB -0.235 29.434 29.700 -0.051 0.000 0.749 85 E HN 0.181 nan 8.360 nan 0.000 0.450 86 K N 0.740 121.126 120.400 -0.023 0.000 2.103 86 K HA -0.061 4.259 4.320 0.000 0.000 0.207 86 K C 2.111 178.795 176.600 0.139 0.000 1.048 86 K CA 0.878 57.208 56.287 0.072 0.000 0.930 86 K CB -0.417 32.145 32.500 0.104 0.000 0.716 86 K HN 0.116 nan 8.250 nan 0.000 0.444 87 I N -0.445 120.113 120.570 -0.020 0.000 2.286 87 I HA -0.238 3.932 4.170 0.000 0.000 0.245 87 I C 2.267 178.502 176.117 0.196 0.000 1.104 87 I CA 1.103 62.389 61.300 -0.023 0.000 1.397 87 I CB -0.092 37.678 38.000 -0.384 0.000 1.072 87 I HN 0.120 nan 8.210 nan 0.000 0.417 88 R N 0.355 120.911 120.500 0.094 0.000 2.090 88 R HA -0.153 4.187 4.340 0.000 0.000 0.228 88 R C 2.214 178.593 176.300 0.132 0.000 1.110 88 R CA 1.064 57.235 56.100 0.118 0.000 0.973 88 R CB -0.192 30.137 30.300 0.048 0.000 0.869 88 R HN 0.306 nan 8.270 nan 0.000 0.440 89 E N 0.740 121.007 120.200 0.112 0.000 2.070 89 E HA -0.213 4.137 4.350 0.000 0.000 0.197 89 E C 1.244 177.927 176.600 0.139 0.000 1.004 89 E CA 1.207 57.668 56.400 0.103 0.000 0.805 89 E CB 0.020 29.774 29.700 0.090 0.000 0.744 89 E HN 0.302 nan 8.360 nan 0.000 0.451 90 L N -0.645 120.716 121.223 0.230 0.000 2.591 90 L HA 0.179 4.519 4.340 0.000 0.000 0.228 90 L C 1.129 178.137 176.870 0.230 0.000 1.133 90 L CA 0.362 55.354 54.840 0.252 0.000 0.880 90 L CB 0.069 42.353 42.059 0.376 0.000 1.033 90 L HN 0.368 nan 8.230 nan 0.000 0.450 91 G N 0.265 109.196 108.800 0.217 0.000 2.204 91 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 91 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 91 G C -0.123 174.812 174.900 0.058 0.000 1.062 91 G CA -0.493 44.670 45.100 0.105 0.000 0.798 91 G HN 0.186 nan 8.290 nan 0.000 0.496 92 F N 0.328 120.357 119.950 0.132 0.000 2.384 92 F HA 0.516 5.043 4.527 -0.000 0.000 0.338 92 F C 1.179 177.042 175.800 0.105 0.000 1.103 92 F CA -0.536 57.553 58.000 0.148 0.000 1.157 92 F CB 0.998 40.128 39.000 0.217 0.000 1.167 92 F HN 0.143 nan 8.300 nan 0.000 0.529 93 Q N 2.900 122.851 119.800 0.253 0.000 2.327 93 Q HA 0.437 4.777 4.340 0.000 0.000 0.254 93 Q C -0.758 175.363 176.000 0.203 0.000 0.952 93 Q CA -0.061 55.854 55.803 0.187 0.000 0.884 93 Q CB 1.176 30.013 28.738 0.165 0.000 1.224 93 Q HN 0.463 nan 8.270 nan 0.000 0.422 94 I N 0.931 121.574 120.570 0.120 0.000 2.460 94 I HA 0.693 4.863 4.170 0.000 0.000 0.298 94 I C 0.423 176.544 176.117 0.006 0.000 0.989 94 I CA -0.728 60.614 61.300 0.069 0.000 1.173 94 I CB 1.808 39.828 38.000 0.034 0.000 1.338 94 I HN 0.617 nan 8.210 nan 0.000 0.456 95 G N 3.975 112.673 108.800 -0.169 0.000 2.694 95 G HA2 0.720 4.680 3.960 0.000 0.000 0.290 95 G HA3 0.720 4.680 3.960 0.000 0.000 0.290 95 G C -1.626 173.065 174.900 -0.348 0.000 1.386 95 G CA -0.527 44.405 45.100 -0.279 0.000 0.872 95 G HN 0.356 nan 8.290 nan 0.000 0.475 96 V N 0.822 120.661 119.914 -0.125 0.000 2.569 96 V HA 0.430 4.550 4.120 0.000 0.000 0.301 96 V C -0.962 175.221 176.094 0.148 0.000 1.044 96 V CA -0.823 61.398 62.300 -0.132 0.000 0.874 96 V CB 1.435 33.062 31.823 -0.328 0.000 1.002 96 V HN 0.560 nan 8.190 nan 0.000 0.424 97 L N 4.263 125.640 121.223 0.257 0.000 2.289 97 L HA 0.580 4.920 4.340 0.000 0.000 0.285 97 L C 0.295 177.384 176.870 0.364 0.000 1.049 97 L CA -0.007 55.017 54.840 0.307 0.000 0.804 97 L CB 1.153 43.398 42.059 0.311 0.000 1.195 97 L HN 0.705 nan 8.230 nan 0.000 0.428 98 E N 3.368 123.768 120.200 0.334 0.000 2.212 98 E HA 0.452 4.802 4.350 0.000 0.000 0.268 98 E C -1.040 175.519 176.600 -0.069 0.000 0.902 98 E CA -0.754 55.782 56.400 0.227 0.000 0.779 98 E CB 2.775 32.612 29.700 0.229 0.000 1.172 98 E HN 0.382 nan 8.360 nan 0.000 0.409 99 L N 3.946 124.902 121.223 -0.446 0.000 2.282 99 L HA 0.438 4.778 4.340 0.000 0.000 0.288 99 L C -1.538 174.888 176.870 -0.740 0.000 1.033 99 L CA -0.611 53.825 54.840 -0.674 0.000 0.807 99 L CB 0.387 41.770 42.059 -1.128 0.000 1.209 99 L HN 0.619 nan 8.230 nan 0.000 0.423 100 Y N 3.401 123.576 120.300 -0.209 0.000 2.446 100 Y HA 0.614 5.164 4.550 0.000 0.000 0.345 100 Y C 0.008 175.902 175.900 -0.009 0.000 0.984 100 Y CA -0.717 57.326 58.100 -0.095 0.000 1.058 100 Y CB 2.251 40.605 38.460 -0.176 0.000 1.220 100 Y HN 0.339 nan 8.280 nan 0.000 0.455 101 V N 1.418 121.500 119.914 0.280 0.000 3.114 101 V HA 0.796 4.916 4.120 0.000 0.000 0.308 101 V C -1.207 174.962 176.094 0.125 0.000 1.168 101 V CA -0.937 61.462 62.300 0.164 0.000 1.015 101 V CB 2.368 34.205 31.823 0.022 0.000 1.050 101 V HN 0.846 nan 8.190 nan 0.000 0.433 102 I N -0.190 120.354 120.570 -0.044 0.000 3.099 102 I HA 0.484 4.654 4.170 0.000 0.000 0.308 102 I C -1.253 174.780 176.117 -0.139 0.000 1.405 102 I CA -0.526 60.659 61.300 -0.191 0.000 0.953 102 I CB 2.565 40.216 38.000 -0.582 0.000 1.324 102 I HN 0.827 nan 8.210 nan 0.000 0.495 103 E N 3.026 123.149 120.200 -0.129 0.000 2.227 103 E HA 0.318 4.668 4.350 0.000 0.000 0.282 103 E C 0.623 177.161 176.600 -0.104 0.000 1.015 103 E CA 0.199 56.544 56.400 -0.091 0.000 0.823 103 E CB 1.869 31.531 29.700 -0.064 0.000 1.081 103 E HN 0.734 nan 8.360 nan 0.000 0.396 104 A N 5.462 128.233 122.820 -0.080 0.000 1.935 104 A HA -0.357 3.963 4.320 0.000 0.000 0.224 104 A C 1.844 179.386 177.584 -0.070 0.000 1.324 104 A CA 2.227 54.222 52.037 -0.070 0.000 0.686 104 A CB -0.468 18.502 19.000 -0.050 0.000 0.837 104 A HN 0.556 nan 8.150 nan 0.000 0.481 105 K N -0.139 120.225 120.400 -0.060 0.000 2.103 105 K HA -0.053 4.267 4.320 0.000 0.000 0.207 105 K C 2.138 178.704 176.600 -0.055 0.000 1.048 105 K CA 1.528 57.785 56.287 -0.050 0.000 0.930 105 K CB -1.246 31.230 32.500 -0.039 0.000 0.716 105 K HN 0.572 nan 8.250 nan 0.000 0.444 106 A N 1.512 124.288 122.820 -0.074 0.000 1.930 106 A HA -0.073 4.247 4.320 0.000 0.000 0.217 106 A C 2.250 179.781 177.584 -0.087 0.000 1.175 106 A CA 0.940 52.930 52.037 -0.078 0.000 0.627 106 A CB -0.473 18.466 19.000 -0.101 0.000 0.815 106 A HN 0.159 nan 8.150 nan 0.000 0.443 107 L N -0.233 120.922 121.223 -0.114 0.000 2.141 107 L HA -0.067 4.273 4.340 0.000 0.000 0.209 107 L C 2.190 179.034 176.870 -0.044 0.000 1.094 107 L CA 1.754 56.535 54.840 -0.098 0.000 0.763 107 L CB -0.390 41.600 42.059 -0.115 0.000 0.908 107 L HN 0.317 nan 8.230 nan 0.000 0.437 108 K N -0.732 119.643 120.400 -0.042 0.000 2.283 108 K HA -0.140 4.180 4.320 0.000 0.000 0.202 108 K C 1.781 178.372 176.600 -0.014 0.000 1.048 108 K CA 1.032 57.303 56.287 -0.027 0.000 0.948 108 K CB 0.007 32.486 32.500 -0.035 0.000 0.742 108 K HN 0.432 nan 8.250 nan 0.000 0.458 109 E N 0.700 120.891 120.200 -0.016 0.000 2.274 109 E HA -0.082 4.268 4.350 0.000 0.000 0.194 109 E C 1.651 178.256 176.600 0.009 0.000 0.996 109 E CA 0.382 56.779 56.400 -0.005 0.000 0.840 109 E CB 0.014 29.708 29.700 -0.010 0.000 0.772 109 E HN 0.242 nan 8.360 nan 0.000 0.491 110 L N 0.940 122.171 121.223 0.013 0.000 2.351 110 L HA -0.109 4.231 4.340 0.000 0.000 0.220 110 L C 1.513 178.409 176.870 0.043 0.000 1.127 110 L CA 0.207 55.068 54.840 0.034 0.000 0.786 110 L CB -0.308 41.780 42.059 0.048 0.000 0.914 110 L HN -0.046 nan 8.230 nan 0.000 0.443 111 S N 0.077 115.799 115.700 0.036 0.000 2.562 111 S HA 0.300 4.770 4.470 0.000 0.000 0.275 111 S C 0.757 175.378 174.600 0.035 0.000 1.281 111 S CA -0.585 57.641 58.200 0.043 0.000 1.045 111 S CB 0.663 63.889 63.200 0.043 0.000 0.962 111 S HN 0.259 nan 8.310 nan 0.000 0.503 112 R N 2.394 122.917 120.500 0.039 0.000 2.700 112 R HA 0.271 4.611 4.340 0.000 0.000 0.399 112 R C -0.362 175.957 176.300 0.032 0.000 1.115 112 R CA -0.337 55.782 56.100 0.031 0.000 1.058 112 R CB -0.011 30.308 30.300 0.032 0.000 1.389 112 R HN 0.736 nan 8.270 nan 0.000 0.582 113 K N 1.635 122.057 120.400 0.036 0.000 3.156 113 K HA -0.234 4.086 4.320 0.000 0.000 0.266 113 K C -0.518 176.105 176.600 0.039 0.000 0.966 113 K CA 0.628 56.938 56.287 0.038 0.000 0.719 113 K CB -0.865 31.652 32.500 0.028 0.000 1.333 113 K HN 0.323 nan 8.250 nan 0.000 0.468 114 R N 0.477 121.005 120.500 0.046 0.000 2.774 114 R HA 0.022 4.362 4.340 0.000 0.000 0.269 114 R C 0.300 176.625 176.300 0.042 0.000 1.068 114 R CA -0.465 55.662 56.100 0.044 0.000 1.180 114 R CB 0.330 30.660 30.300 0.051 0.000 1.077 114 R HN 0.098 nan 8.270 nan 0.000 0.513 115 D N 1.606 122.026 120.400 0.033 0.000 2.545 115 D HA 0.143 4.783 4.640 0.000 0.000 0.227 115 D C -1.370 174.943 176.300 0.021 0.000 1.150 115 D CA 0.251 54.263 54.000 0.021 0.000 1.046 115 D CB 0.069 40.876 40.800 0.012 0.000 1.098 115 D HN 0.053 nan 8.370 nan 0.000 0.502 116 V N 3.135 123.068 119.914 0.033 0.000 2.624 116 V HA 0.133 4.253 4.120 0.000 0.000 0.294 116 V C -0.666 175.466 176.094 0.063 0.000 1.077 116 V CA -1.069 61.258 62.300 0.045 0.000 0.905 116 V CB 2.037 33.894 31.823 0.058 0.000 1.025 116 V HN 0.264 nan 8.190 nan 0.000 0.440 117 D N 4.364 124.810 120.400 0.076 0.000 2.274 117 D HA 0.602 5.242 4.640 0.000 0.000 0.239 117 D C -0.680 175.712 176.300 0.154 0.000 1.104 117 D CA -0.009 54.047 54.000 0.093 0.000 0.840 117 D CB 1.336 42.158 40.800 0.038 0.000 1.100 117 D HN 0.374 nan 8.370 nan 0.000 0.477 118 I N 3.107 123.741 120.570 0.106 0.000 2.377 118 I HA 0.305 4.475 4.170 0.000 0.000 0.293 118 I C 0.156 176.278 176.117 0.010 0.000 0.987 118 I CA -0.348 60.956 61.300 0.005 0.000 1.185 118 I CB 1.601 39.470 38.000 -0.219 0.000 1.341 118 I HN 0.301 nan 8.210 nan 0.000 0.455 119 Q N 4.522 124.346 119.800 0.039 0.000 2.394 119 Q HA 0.551 4.891 4.340 0.000 0.000 0.273 119 Q C -1.330 174.684 176.000 0.024 0.000 1.089 119 Q CA -1.152 54.695 55.803 0.073 0.000 0.812 119 Q CB 2.891 31.738 28.738 0.181 0.000 1.353 119 Q HN 0.380 nan 8.270 nan 0.000 0.438 120 L N 1.302 122.550 121.223 0.042 0.000 2.439 120 L HA 0.162 4.502 4.340 0.000 0.000 0.269 120 L C -0.562 176.341 176.870 0.054 0.000 1.179 120 L CA 0.172 55.039 54.840 0.045 0.000 0.828 120 L CB 1.117 43.218 42.059 0.069 0.000 1.106 120 L HN 0.387 nan 8.230 nan 0.000 0.467 121 V N 3.608 123.541 119.914 0.032 0.000 2.555 121 V HA 0.495 4.615 4.120 0.000 0.000 0.286 121 V C 0.339 176.457 176.094 0.039 0.000 1.044 121 V CA 0.331 62.627 62.300 -0.006 0.000 1.026 121 V CB 0.944 32.681 31.823 -0.143 0.000 0.981 121 V HN 1.022 nan 8.190 nan 0.000 0.480 122 S N 2.863 118.585 115.700 0.037 0.000 2.819 122 S HA 0.327 4.797 4.470 0.000 0.000 0.299 122 S C 0.963 175.620 174.600 0.095 0.000 1.192 122 S CA 0.104 58.388 58.200 0.140 0.000 0.847 122 S CB 1.371 64.629 63.200 0.097 0.000 1.224 122 S HN 0.380 nan 8.310 nan 0.000 0.537 123 S N 1.335 117.138 115.700 0.172 0.000 2.407 123 S HA -0.110 4.360 4.470 0.000 0.000 0.235 123 S C 1.251 175.894 174.600 0.072 0.000 1.036 123 S CA 1.705 59.989 58.200 0.139 0.000 1.013 123 S CB -0.821 62.441 63.200 0.104 0.000 0.820 123 S HN 0.668 nan 8.310 nan 0.000 0.476 124 N N 1.474 120.206 118.700 0.054 0.000 2.336 124 N HA 0.051 4.791 4.740 0.000 0.000 0.189 124 N C 0.483 176.023 175.510 0.049 0.000 1.113 124 N CA 0.397 53.474 53.050 0.044 0.000 0.858 124 N CB 0.158 38.663 38.487 0.031 0.000 0.970 124 N HN 0.644 nan 8.380 nan 0.000 0.471 125 N N -0.367 118.360 118.700 0.046 0.000 2.116 125 N HA 0.034 4.774 4.740 0.000 0.000 0.230 125 N C 0.942 176.478 175.510 0.043 0.000 1.326 125 N CA -0.326 52.777 53.050 0.088 0.000 0.867 125 N CB -0.349 38.243 38.487 0.174 0.000 1.174 125 N HN -0.081 nan 8.380 nan 0.000 0.506 126 I N 1.404 121.933 120.570 -0.069 0.000 2.264 126 I HA -0.097 4.073 4.170 0.000 0.000 0.248 126 I C 1.015 177.148 176.117 0.027 0.000 1.111 126 I CA 1.487 62.681 61.300 -0.177 0.000 1.382 126 I CB -0.341 37.338 38.000 -0.535 0.000 1.060 126 I HN 0.155 nan 8.210 nan 0.000 0.418 127 N N 0.414 119.150 118.700 0.060 0.000 2.409 127 N HA -0.117 4.623 4.740 0.000 0.000 0.179 127 N C 1.249 176.812 175.510 0.087 0.000 1.032 127 N CA 1.009 54.098 53.050 0.065 0.000 0.898 127 N CB -0.288 38.220 38.487 0.035 0.000 0.971 127 N HN 0.433 nan 8.380 nan 0.000 0.441 128 D N 0.348 120.800 120.400 0.087 0.000 2.123 128 D HA -0.122 4.518 4.640 0.000 0.000 0.200 128 D C 1.766 178.106 176.300 0.067 0.000 0.976 128 D CA 0.575 54.612 54.000 0.063 0.000 0.831 128 D CB -0.279 40.563 40.800 0.071 0.000 0.974 128 D HN 0.316 nan 8.370 nan 0.000 0.469 129 Y N 1.275 121.553 120.300 -0.036 0.000 2.114 129 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 129 Y C 2.007 177.924 175.900 0.028 0.000 1.143 129 Y CA 1.190 59.269 58.100 -0.034 0.000 1.135 129 Y CB -0.294 38.136 38.460 -0.051 0.000 0.980 129 Y HN -0.149 nan 8.280 nan 0.000 0.499 130 L N 0.675 122.063 121.223 0.275 0.000 2.129 130 L HA -0.291 4.049 4.340 0.000 0.000 0.212 130 L C 2.617 179.544 176.870 0.096 0.000 1.087 130 L CA 2.155 57.101 54.840 0.177 0.000 0.757 130 L CB -1.834 40.306 42.059 0.134 0.000 0.896 130 L HN 0.551 nan 8.230 nan 0.000 0.434 131 H N -0.801 118.258 119.070 -0.020 0.000 2.395 131 H HA -0.045 4.511 4.556 0.000 0.000 0.299 131 H C 2.050 177.310 175.328 -0.112 0.000 1.070 131 H CA 1.563 57.581 56.048 -0.050 0.000 1.356 131 H CB 0.518 30.245 29.762 -0.057 0.000 1.401 131 H HN 0.161 nan 8.280 nan 0.000 0.524 132 V N 0.674 120.473 119.914 -0.192 0.000 2.427 132 V HA -0.246 3.874 4.120 0.000 0.000 0.248 132 V C 2.286 178.119 176.094 -0.433 0.000 1.051 132 V CA 1.704 63.788 62.300 -0.360 0.000 1.048 132 V CB -1.122 30.466 31.823 -0.392 0.000 0.666 132 V HN 0.384 nan 8.190 nan 0.000 0.456 133 Y N 1.441 121.500 120.300 -0.402 0.000 2.207 133 Y HA -0.260 4.290 4.550 0.000 0.000 0.287 133 Y C 2.380 178.220 175.900 -0.100 0.000 1.156 133 Y CA 1.912 59.892 58.100 -0.200 0.000 1.182 133 Y CB -0.233 38.194 38.460 -0.054 0.000 0.979 133 Y HN 0.300 nan 8.280 nan 0.000 0.521 134 D N -0.372 120.015 120.400 -0.023 0.000 2.315 134 D HA -0.173 4.467 4.640 0.000 0.000 0.211 134 D C 1.907 178.113 176.300 -0.156 0.000 0.977 134 D CA 1.207 55.170 54.000 -0.063 0.000 0.894 134 D CB -0.185 40.533 40.800 -0.137 0.000 0.910 134 D HN 0.509 nan 8.370 nan 0.000 0.490 135 A N -0.216 122.432 122.820 -0.287 0.000 2.147 135 A HA 0.066 4.386 4.320 0.000 0.000 0.211 135 A C 0.700 178.144 177.584 -0.234 0.000 1.160 135 A CA -0.317 51.557 52.037 -0.272 0.000 0.781 135 A CB -0.161 18.645 19.000 -0.323 0.000 0.842 135 A HN -0.043 nan 8.150 nan 0.000 0.475 136 F N 0.626 120.387 119.950 -0.315 0.000 2.626 136 F HA 0.278 4.805 4.527 0.000 0.000 0.354 136 F C 1.338 177.000 175.800 -0.229 0.000 1.168 136 F CA -0.121 57.681 58.000 -0.329 0.000 1.368 136 F CB 0.307 38.983 39.000 -0.540 0.000 1.092 136 F HN 0.266 nan 8.300 nan 0.000 0.612 137 A N 3.822 126.678 122.820 0.061 0.000 2.466 137 A HA 0.325 4.645 4.320 0.000 0.000 0.238 137 A C 0.318 177.860 177.584 -0.070 0.000 1.074 137 A CA -0.343 51.674 52.037 -0.033 0.000 0.774 137 A CB 0.116 19.079 19.000 -0.061 0.000 1.015 137 A HN 0.784 nan 8.150 nan 0.000 0.498 138 R N 2.063 122.518 120.500 -0.075 0.000 2.664 138 R HA 0.250 4.590 4.340 0.000 0.000 0.281 138 R C -2.019 174.182 176.300 -0.165 0.000 1.383 138 R CA -1.361 54.693 56.100 -0.076 0.000 1.563 138 R CB 0.829 31.134 30.300 0.008 0.000 1.131 138 R HN 0.570 nan 8.270 nan 0.000 0.599 139 P HA -0.073 nan 4.420 nan 0.000 0.221 139 P C 0.251 177.283 177.300 -0.446 0.000 1.150 139 P CA 1.040 63.847 63.100 -0.488 0.000 0.800 139 P CB 0.225 31.444 31.700 -0.802 0.000 0.787 140 F N -0.618 119.258 119.950 -0.124 0.000 2.664 140 F HA 0.500 5.027 4.527 0.000 0.000 0.303 140 F C 1.553 177.342 175.800 -0.020 0.000 1.092 140 F CA 0.013 57.907 58.000 -0.176 0.000 1.305 140 F CB -0.462 38.133 39.000 -0.674 0.000 1.054 140 F HN -0.013 nan 8.300 nan 0.000 0.565 141 G N 0.351 109.224 108.800 0.122 0.000 2.603 141 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 141 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 141 G C 0.077 175.075 174.900 0.162 0.000 1.286 141 G CA -0.403 44.777 45.100 0.132 0.000 0.871 141 G HN 0.018 nan 8.290 nan 0.000 0.568 142 D N -0.161 120.312 120.400 0.122 0.000 2.087 142 D HA -0.146 4.494 4.640 0.000 0.000 0.192 142 D C 2.743 179.120 176.300 0.129 0.000 0.993 142 D CA 2.314 56.380 54.000 0.111 0.000 0.828 142 D CB -0.484 40.360 40.800 0.074 0.000 0.968 142 D HN 0.657 nan 8.370 nan 0.000 0.448 143 S N -0.502 115.271 115.700 0.122 0.000 2.368 143 S HA -0.245 4.225 4.470 0.000 0.000 0.225 143 S C 2.154 176.824 174.600 0.117 0.000 1.030 143 S CA 0.912 59.172 58.200 0.099 0.000 0.999 143 S CB -0.695 62.553 63.200 0.080 0.000 0.844 143 S HN 0.322 nan 8.310 nan 0.000 0.459 144 Y N 2.154 122.496 120.300 0.069 0.000 2.053 144 Y HA -0.203 4.347 4.550 -0.000 0.000 0.277 144 Y C 2.706 178.655 175.900 0.082 0.000 1.159 144 Y CA 1.983 60.122 58.100 0.064 0.000 1.125 144 Y CB -1.050 37.482 38.460 0.120 0.000 0.969 144 Y HN 0.387 nan 8.280 nan 0.000 0.492 145 A N 0.707 123.742 122.820 0.358 0.000 1.892 145 A HA -0.232 4.088 4.320 0.000 0.000 0.218 145 A C 1.422 179.111 177.584 0.175 0.000 1.188 145 A CA 1.628 53.843 52.037 0.297 0.000 0.631 145 A CB -1.062 18.088 19.000 0.250 0.000 0.822 145 A HN 0.553 nan 8.150 nan 0.000 0.447 149 K N 0.582 120.963 120.400 -0.032 0.000 2.044 149 K HA -0.294 4.026 4.320 0.000 0.000 0.210 149 K C 1.966 178.587 176.600 0.034 0.000 1.049 149 K CA 2.295 58.549 56.287 -0.056 0.000 0.927 149 K CB -0.117 32.373 32.500 -0.015 0.000 0.713 149 K HN 0.418 nan 8.250 nan 0.000 0.443 150 Q N 0.635 120.467 119.800 0.054 0.000 2.181 150 Q HA -0.214 4.126 4.340 0.000 0.000 0.205 150 Q C 1.869 177.967 176.000 0.164 0.000 0.980 150 Q CA 1.757 57.626 55.803 0.110 0.000 0.862 150 Q CB -0.283 28.499 28.738 0.073 0.000 0.905 150 Q HN 0.422 nan 8.270 nan 0.000 0.429 151 H N -0.570 118.514 119.070 0.023 0.000 2.395 151 H HA 0.055 4.611 4.556 0.000 0.000 0.299 151 H C 1.662 177.016 175.328 0.044 0.000 1.070 151 H CA 1.745 57.805 56.048 0.019 0.000 1.356 151 H CB -0.116 29.635 29.762 -0.020 0.000 1.401 151 H HN 0.327 nan 8.280 nan 0.000 0.524 152 I N -0.559 119.993 120.570 -0.031 0.000 2.163 152 I HA -0.322 3.848 4.170 0.000 0.000 0.243 152 I C 1.840 178.005 176.117 0.081 0.000 1.085 152 I CA 1.467 62.735 61.300 -0.054 0.000 1.347 152 I CB -0.410 37.558 38.000 -0.054 0.000 1.044 152 I HN 0.288 nan 8.210 nan 0.000 0.408 153 Y N 0.758 121.058 120.300 0.001 0.000 2.403 153 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 153 Y C 2.563 178.539 175.900 0.128 0.000 1.143 153 Y CA 1.173 59.325 58.100 0.086 0.000 1.257 153 Y CB -0.059 38.427 38.460 0.043 0.000 0.984 153 Y HN 0.017 nan 8.280 nan 0.000 0.550 154 S N -1.644 114.076 115.700 0.034 0.000 2.524 154 S HA 0.011 4.481 4.470 0.000 0.000 0.216 154 S C 1.426 175.909 174.600 -0.195 0.000 0.987 154 S CA 0.797 58.947 58.200 -0.082 0.000 0.909 154 S CB 0.007 63.214 63.200 0.012 0.000 0.781 154 S HN 0.542 nan 8.310 nan 0.000 0.521 155 S N -0.430 115.129 115.700 -0.235 0.000 2.787 155 S HA 0.124 4.594 4.470 0.000 0.000 0.255 155 S C 1.347 175.775 174.600 -0.287 0.000 1.051 155 S CA -0.435 57.593 58.200 -0.288 0.000 1.124 155 S CB -0.595 62.390 63.200 -0.358 0.000 1.104 155 S HN 0.633 nan 8.310 nan 0.000 0.623 156 Y N 2.404 122.564 120.300 -0.233 0.000 2.224 156 Y HA 0.116 4.666 4.550 0.000 0.000 0.289 156 Y C 1.809 177.608 175.900 -0.168 0.000 1.146 156 Y CA 1.391 59.365 58.100 -0.210 0.000 1.182 156 Y CB -0.793 37.518 38.460 -0.248 0.000 0.983 156 Y HN 0.266 nan 8.280 nan 0.000 0.524 157 N N 0.799 118.610 118.700 -1.482 0.000 2.515 157 N HA -0.086 4.654 4.740 0.000 0.000 0.185 157 N C 1.431 176.671 175.510 -0.451 0.000 1.109 157 N CA 1.013 53.499 53.050 -0.939 0.000 0.903 157 N CB 0.054 37.924 38.487 -1.027 0.000 0.969 157 N HN 0.673 nan 8.380 nan 0.000 0.450 158 L N -0.279 120.714 121.223 -0.383 0.000 2.453 158 L HA 0.148 4.488 4.340 0.000 0.000 0.190 158 L C 0.652 177.428 176.870 -0.157 0.000 1.093 158 L CA 0.089 54.789 54.840 -0.234 0.000 0.834 158 L CB -0.401 41.527 42.059 -0.218 0.000 1.090 158 L HN -0.072 nan 8.230 nan 0.000 0.489 159 D N -0.242 120.070 120.400 -0.146 0.000 2.325 159 D HA -0.047 4.593 4.640 0.000 0.000 0.262 159 D C -0.265 175.987 176.300 -0.080 0.000 1.263 159 D CA 0.469 54.415 54.000 -0.090 0.000 1.020 159 D CB 0.125 40.881 40.800 -0.073 0.000 1.117 159 D HN 0.400 nan 8.370 nan 0.000 0.545 160 D N -1.785 118.572 120.400 -0.072 0.000 2.500 160 D HA 0.235 4.875 4.640 0.000 0.000 0.217 160 D C -0.109 176.136 176.300 -0.091 0.000 1.159 160 D CA -0.335 53.620 54.000 -0.074 0.000 0.828 160 D CB -0.026 40.731 40.800 -0.071 0.000 1.039 160 D HN 0.302 nan 8.370 nan 0.000 0.512 161 I N 1.357 121.870 120.570 -0.095 0.000 2.496 161 I HA 0.155 4.325 4.170 0.000 0.000 0.285 161 I C 0.507 176.603 176.117 -0.036 0.000 1.080 161 I CA -0.332 60.920 61.300 -0.081 0.000 1.404 161 I CB 0.763 38.726 38.000 -0.061 0.000 1.403 161 I HN -0.145 nan 8.210 nan 0.000 0.539 162 E N 5.993 126.186 120.200 -0.013 0.000 2.266 162 E HA 0.446 4.796 4.350 0.000 0.000 0.277 162 E C -0.923 175.695 176.600 0.030 0.000 1.018 162 E CA -0.479 55.928 56.400 0.013 0.000 0.840 162 E CB 1.006 30.727 29.700 0.034 0.000 1.082 162 E HN 0.378 nan 8.360 nan 0.000 0.395 163 R N 2.784 123.292 120.500 0.013 0.000 2.740 163 R HA 0.604 4.944 4.340 0.000 0.000 0.282 163 R C -0.885 175.445 176.300 0.050 0.000 0.969 163 R CA -0.697 55.415 56.100 0.021 0.000 0.918 163 R CB 1.307 31.484 30.300 -0.205 0.000 1.175 163 R HN 0.422 nan 8.270 nan 0.000 0.464 164 L N 1.844 123.140 121.223 0.121 0.000 2.381 164 L HA 0.693 5.033 4.340 0.000 0.000 0.268 164 L C -1.090 175.846 176.870 0.110 0.000 0.997 164 L CA -1.214 53.654 54.840 0.047 0.000 0.818 164 L CB 2.293 44.313 42.059 -0.065 0.000 1.310 164 L HN 0.296 nan 8.230 nan 0.000 0.416 165 V N 1.979 121.919 119.914 0.044 0.000 2.577 165 V HA 0.822 4.942 4.120 0.000 0.000 0.303 165 V C -0.389 175.629 176.094 -0.126 0.000 1.042 165 V CA -0.226 62.039 62.300 -0.058 0.000 0.872 165 V CB 1.775 33.563 31.823 -0.059 0.000 0.998 165 V HN 0.865 nan 8.190 nan 0.000 0.423 166 A N 6.206 128.890 122.820 -0.226 0.000 2.306 166 A HA 0.869 5.189 4.320 0.000 0.000 0.314 166 A C -1.407 175.979 177.584 -0.331 0.000 1.164 166 A CA -0.325 51.626 52.037 -0.145 0.000 0.822 166 A CB 0.697 19.639 19.000 -0.096 0.000 1.130 166 A HN 0.922 nan 8.150 nan 0.000 0.496 167 Y N 0.195 120.437 120.300 -0.096 0.000 2.477 167 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 167 Y C -0.168 175.652 175.900 -0.134 0.000 0.981 167 Y CA -0.662 57.368 58.100 -0.116 0.000 1.033 167 Y CB 2.683 41.107 38.460 -0.060 0.000 1.245 167 Y HN 0.474 nan 8.280 nan 0.000 0.455 168 V N 1.930 121.838 119.914 -0.010 0.000 3.048 168 V HA 0.244 4.364 4.120 0.000 0.000 0.303 168 V C -0.653 175.453 176.094 0.020 0.000 1.214 168 V CA -1.644 60.645 62.300 -0.019 0.000 0.984 168 V CB 2.002 33.827 31.823 0.004 0.000 1.054 168 V HN 0.910 nan 8.190 nan 0.000 0.430 169 N N 2.509 121.225 118.700 0.027 0.000 2.701 169 N HA -0.239 4.501 4.740 0.000 0.000 0.250 169 N C 0.156 175.733 175.510 0.110 0.000 1.046 169 N CA 1.562 54.651 53.050 0.064 0.000 0.733 169 N CB -1.535 37.032 38.487 0.134 0.000 0.973 169 N HN 1.098 nan 8.380 nan 0.000 0.541 170 H N -1.458 117.653 119.070 0.068 0.000 2.740 170 H HA -0.229 4.327 4.556 0.000 0.000 0.327 170 H C 0.349 175.728 175.328 0.085 0.000 1.077 170 H CA 1.497 57.584 56.048 0.064 0.000 1.088 170 H CB -0.684 29.091 29.762 0.021 0.000 1.619 170 H HN 0.632 nan 8.280 nan 0.000 0.386 171 Q N 0.973 120.912 119.800 0.231 0.000 2.617 171 Q HA 0.295 4.635 4.340 0.000 0.000 0.270 171 Q C -3.448 172.529 176.000 -0.038 0.000 0.967 171 Q CA -2.043 53.838 55.803 0.129 0.000 0.887 171 Q CB 2.631 31.378 28.738 0.015 0.000 1.516 171 Q HN 0.108 nan 8.270 nan 0.000 0.395 172 P HA 0.007 nan 4.420 nan 0.000 0.267 172 P C -0.195 176.824 177.300 -0.468 0.000 1.205 172 P CA -0.006 62.742 63.100 -0.587 0.000 0.765 172 P CB 1.448 32.914 31.700 -0.390 0.000 0.828 173 V N 2.314 121.905 119.914 -0.539 0.000 3.359 173 V HA 0.414 4.534 4.120 0.000 0.000 0.270 173 V C 0.478 176.318 176.094 -0.423 0.000 1.583 173 V CA 0.895 62.854 62.300 -0.569 0.000 1.019 173 V CB 0.725 32.080 31.823 -0.781 0.000 0.831 173 V HN 0.788 nan 8.190 nan 0.000 0.426 174 G N 0.781 109.355 108.800 -0.377 0.000 2.720 174 G HA2 0.667 4.627 3.960 0.000 0.000 0.295 174 G HA3 0.667 4.627 3.960 0.000 0.000 0.295 174 G C -1.509 173.237 174.900 -0.256 0.000 1.437 174 G CA -0.184 44.723 45.100 -0.321 0.000 0.886 174 G HN 0.494 nan 8.290 nan 0.000 0.509 175 I N -2.075 118.362 120.570 -0.222 0.000 3.102 175 I HA 0.921 5.091 4.170 0.000 0.000 0.310 175 I C -1.579 174.626 176.117 0.147 0.000 1.246 175 I CA -1.457 59.800 61.300 -0.072 0.000 0.979 175 I CB 2.108 39.925 38.000 -0.306 0.000 1.267 175 I HN 0.744 nan 8.210 nan 0.000 0.451 176 V N 1.584 121.672 119.914 0.290 0.000 3.167 176 V HA 0.463 4.583 4.120 0.000 0.000 0.293 176 V C -1.970 174.324 176.094 0.332 0.000 1.379 176 V CA -0.276 62.247 62.300 0.372 0.000 1.019 176 V CB 2.516 34.586 31.823 0.412 0.000 1.115 176 V HN 0.930 nan 8.190 nan 0.000 0.442 177 D N 3.902 124.480 120.400 0.296 0.000 2.198 177 D HA 0.691 5.331 4.640 0.000 0.000 0.247 177 D C -0.765 175.618 176.300 0.139 0.000 1.010 177 D CA 0.096 54.222 54.000 0.211 0.000 0.880 177 D CB 2.350 43.278 40.800 0.212 0.000 1.209 177 D HN 0.449 nan 8.370 nan 0.000 0.451 178 I N 1.907 122.530 120.570 0.089 0.000 2.545 178 I HA 0.337 4.507 4.170 0.000 0.000 0.292 178 I C -0.115 176.003 176.117 0.002 0.000 1.040 178 I CA -0.581 60.752 61.300 0.055 0.000 1.068 178 I CB 1.788 39.828 38.000 0.066 0.000 1.251 178 I HN 0.094 nan 8.210 nan 0.000 0.424 182 D N 0.651 121.049 120.400 -0.002 0.000 2.133 182 D HA -0.096 4.544 4.640 0.000 0.000 0.195 182 D C 1.823 178.120 176.300 -0.003 0.000 0.997 182 D CA 1.351 55.349 54.000 -0.003 0.000 0.840 182 D CB 0.193 40.993 40.800 -0.001 0.000 0.947 182 D HN 0.366 nan 8.370 nan 0.000 0.452 183 K N -0.326 120.073 120.400 -0.001 0.000 2.044 183 K HA -0.034 4.286 4.320 0.000 0.000 0.204 183 K C 0.598 177.194 176.600 -0.006 0.000 1.049 183 K CA 1.027 57.313 56.287 -0.003 0.000 0.945 183 K CB 0.290 32.791 32.500 0.001 0.000 0.724 183 K HN 0.317 nan 8.250 nan 0.000 0.440 184 T N -1.876 112.676 114.554 -0.004 0.000 2.883 184 T HA 0.542 4.892 4.350 0.000 0.000 0.301 184 T C -0.322 174.376 174.700 -0.003 0.000 1.158 184 T CA -1.021 61.076 62.100 -0.005 0.000 1.007 184 T CB 1.707 70.572 68.868 -0.005 0.000 1.186 184 T HN -0.033 nan 8.240 nan 0.000 0.499 185 I N 0.918 121.488 120.570 -0.001 0.000 2.493 185 I HA 0.539 4.709 4.170 0.000 0.000 0.298 185 I C -0.018 176.106 176.117 0.012 0.000 0.998 185 I CA -0.889 60.414 61.300 0.005 0.000 1.137 185 I CB 2.063 40.070 38.000 0.010 0.000 1.310 185 I HN 0.769 nan 8.210 nan 0.000 0.445 186 E N 4.931 125.140 120.200 0.016 0.000 2.176 186 E HA 0.379 4.729 4.350 0.000 0.000 0.267 186 E C -1.276 175.346 176.600 0.036 0.000 0.893 186 E CA -0.884 55.531 56.400 0.026 0.000 0.761 186 E CB 1.836 31.560 29.700 0.039 0.000 1.133 186 E HN 0.314 nan 8.360 nan 0.000 0.409 187 I N 3.705 124.291 120.570 0.028 0.000 2.441 187 I HA 0.244 4.414 4.170 0.000 0.000 0.287 187 I C 0.008 176.169 176.117 0.074 0.000 1.049 187 I CA 0.002 61.323 61.300 0.034 0.000 1.381 187 I CB 1.018 38.993 38.000 -0.043 0.000 1.409 187 I HN 0.574 nan 8.210 nan 0.000 0.523 188 D N 3.008 123.489 120.400 0.135 0.000 2.661 188 D HA 0.517 5.157 4.640 0.000 0.000 0.228 188 D C 0.495 176.949 176.300 0.256 0.000 1.210 188 D CA 0.362 54.467 54.000 0.174 0.000 0.826 188 D CB 2.026 42.922 40.800 0.159 0.000 1.542 188 D HN 0.654 nan 8.370 nan 0.000 0.447 189 G N 1.499 110.444 108.800 0.242 0.000 2.168 189 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 189 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 189 G C 0.220 175.421 174.900 0.501 0.000 0.997 189 G CA 0.281 45.550 45.100 0.282 0.000 0.708 189 G HN 0.390 nan 8.290 nan 0.000 0.520 190 F N 1.670 121.785 119.950 0.274 0.000 2.557 190 F HA 0.496 5.023 4.527 0.000 0.000 0.384 190 F C 0.763 176.719 175.800 0.260 0.000 1.057 190 F CA 0.190 58.331 58.000 0.234 0.000 1.169 190 F CB 0.456 39.574 39.000 0.197 0.000 1.070 190 F HN 0.467 nan 8.300 nan 0.000 0.554 191 G N 4.893 113.401 108.800 -0.487 0.000 2.742 191 G HA2 0.551 4.511 3.960 0.000 0.000 0.296 191 G HA3 0.551 4.511 3.960 0.000 0.000 0.296 191 G C -2.075 172.375 174.900 -0.749 0.000 1.436 191 G CA -0.375 44.305 45.100 -0.700 0.000 0.928 191 G HN 1.071 nan 8.290 nan 0.000 0.520 192 V N 0.953 120.490 119.914 -0.629 0.000 2.876 192 V HA 0.767 4.887 4.120 0.000 0.000 0.312 192 V C -0.002 175.892 176.094 -0.333 0.000 1.085 192 V CA -1.143 60.891 62.300 -0.444 0.000 0.945 192 V CB 1.479 33.103 31.823 -0.332 0.000 1.017 192 V HN 0.811 nan 8.190 nan 0.000 0.428 193 L N 2.912 123.984 121.223 -0.251 0.000 2.514 193 L HA 0.134 4.474 4.340 0.000 0.000 0.280 193 L C 1.860 178.719 176.870 -0.019 0.000 1.223 193 L CA 0.569 55.332 54.840 -0.128 0.000 0.864 193 L CB 0.181 42.227 42.059 -0.022 0.000 1.118 193 L HN 0.962 nan 8.230 nan 0.000 0.494 194 E N 1.667 121.837 120.200 -0.050 0.000 2.048 194 E HA -0.264 4.086 4.350 0.000 0.000 0.202 194 E C 1.217 177.804 176.600 -0.021 0.000 1.021 194 E CA 2.130 58.504 56.400 -0.043 0.000 0.825 194 E CB 0.172 29.843 29.700 -0.048 0.000 0.756 194 E HN 0.646 nan 8.360 nan 0.000 0.454 195 E N -1.141 119.047 120.200 -0.020 0.000 2.526 195 E HA -0.081 4.269 4.350 0.000 0.000 0.198 195 E C 0.258 176.577 176.600 -0.469 0.000 1.091 195 E CA 0.419 56.691 56.400 -0.213 0.000 0.880 195 E CB 0.055 29.580 29.700 -0.292 0.000 0.873 195 E HN 0.328 nan 8.360 nan 0.000 0.527 196 F N -0.077 119.830 119.950 -0.072 0.000 2.798 196 F HA 0.182 4.709 4.527 0.000 0.000 0.328 196 F C 0.782 176.521 175.800 -0.101 0.000 1.098 196 F CA -0.494 57.462 58.000 -0.073 0.000 1.172 196 F CB 0.460 39.407 39.000 -0.089 0.000 1.072 196 F HN -0.149 nan 8.300 nan 0.000 0.555 197 Q N -0.041 119.752 119.800 -0.012 0.000 2.524 197 Q HA 0.040 4.380 4.340 0.000 0.000 0.246 197 Q C 0.004 175.911 176.000 -0.155 0.000 1.063 197 Q CA 0.459 56.135 55.803 -0.212 0.000 0.945 197 Q CB 0.047 28.567 28.738 -0.362 0.000 1.292 197 Q HN 0.457 nan 8.270 nan 0.000 0.518 198 H N -1.113 117.957 119.070 0.001 0.000 2.861 198 H HA -0.198 4.358 4.556 0.000 0.000 0.289 198 H C 0.218 175.555 175.328 0.014 0.000 1.176 198 H CA 1.167 57.218 56.048 0.004 0.000 1.146 198 H CB -1.512 28.243 29.762 -0.012 0.000 1.330 198 H HN 0.600 nan 8.280 nan 0.000 0.379 199 Q N -0.568 119.284 119.800 0.087 0.000 2.157 199 Q HA 0.385 4.725 4.340 0.000 0.000 0.229 199 Q C 1.379 177.423 176.000 0.074 0.000 0.827 199 Q CA 0.092 55.943 55.803 0.080 0.000 1.055 199 Q CB 1.219 30.003 28.738 0.076 0.000 1.157 199 Q HN 0.465 nan 8.270 nan 0.000 0.482 200 G N 1.252 110.096 108.800 0.072 0.000 2.175 200 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 200 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 200 G C 0.695 175.646 174.900 0.084 0.000 0.982 200 G CA 0.325 45.471 45.100 0.076 0.000 0.641 200 G HN 0.374 nan 8.290 nan 0.000 0.527 201 I N 1.271 121.885 120.570 0.074 0.000 2.091 201 I HA -0.117 4.053 4.170 0.000 0.000 0.239 201 I C 3.117 179.312 176.117 0.131 0.000 1.061 201 I CA 1.994 63.337 61.300 0.072 0.000 1.317 201 I CB -0.706 37.310 38.000 0.026 0.000 1.031 201 I HN 0.280 nan 8.210 nan 0.000 0.401 202 G N 0.063 108.963 108.800 0.167 0.000 2.503 202 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 202 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 202 G C 1.737 176.805 174.900 0.280 0.000 1.131 202 G CA 1.352 46.693 45.100 0.401 0.000 0.756 202 G HN 0.414 nan 8.290 nan 0.000 0.572 203 S N 0.340 116.144 115.700 0.174 0.000 2.368 203 S HA -0.044 4.426 4.470 0.000 0.000 0.224 203 S C 2.240 176.912 174.600 0.120 0.000 1.029 203 S CA 1.159 59.437 58.200 0.129 0.000 0.988 203 S CB -0.142 63.118 63.200 0.100 0.000 0.838 203 S HN 0.376 nan 8.310 nan 0.000 0.462 204 E N 1.218 121.494 120.200 0.126 0.000 2.072 204 E HA -0.016 4.334 4.350 0.000 0.000 0.191 204 E C 2.066 178.769 176.600 0.170 0.000 0.985 204 E CA 0.658 57.136 56.400 0.130 0.000 0.801 204 E CB -0.421 29.348 29.700 0.114 0.000 0.750 204 E HN 0.490 nan 8.360 nan 0.000 0.452 205 I N 0.957 121.633 120.570 0.177 0.000 2.163 205 I HA -0.336 3.834 4.170 0.000 0.000 0.243 205 I C 2.741 178.957 176.117 0.165 0.000 1.085 205 I CA 1.315 62.727 61.300 0.188 0.000 1.347 205 I CB -0.190 37.976 38.000 0.276 0.000 1.044 205 I HN 0.112 nan 8.210 nan 0.000 0.408 206 Q N 0.404 120.259 119.800 0.092 0.000 2.061 206 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 206 Q C 2.345 178.386 176.000 0.067 0.000 0.984 206 Q CA 2.275 58.096 55.803 0.030 0.000 0.846 206 Q CB -0.261 28.484 28.738 0.011 0.000 0.902 206 Q HN 0.570 nan 8.270 nan 0.000 0.421 207 A N -0.263 122.605 122.820 0.079 0.000 1.892 207 A HA -0.278 4.042 4.320 0.000 0.000 0.218 207 A C 1.896 179.525 177.584 0.076 0.000 1.188 207 A CA 1.763 53.835 52.037 0.059 0.000 0.631 207 A CB -1.239 17.798 19.000 0.062 0.000 0.822 207 A HN 0.648 nan 8.150 nan 0.000 0.447 208 Y N 0.644 120.960 120.300 0.027 0.000 2.081 208 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 208 Y C 2.443 178.357 175.900 0.023 0.000 1.163 208 Y CA 2.321 60.441 58.100 0.032 0.000 1.135 208 Y CB -0.265 38.227 38.460 0.053 0.000 0.970 208 Y HN 0.110 nan 8.280 nan 0.000 0.498 209 V N -0.058 120.023 119.914 0.277 0.000 2.343 209 V HA -0.299 3.821 4.120 0.000 0.000 0.247 209 V C 2.663 178.781 176.094 0.040 0.000 1.051 209 V CA 1.793 64.190 62.300 0.162 0.000 1.036 209 V CB -1.732 30.160 31.823 0.115 0.000 0.654 209 V HN 0.660 nan 8.190 nan 0.000 0.451 210 G N 0.067 108.872 108.800 0.009 0.000 2.556 210 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 210 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 210 G C 1.142 176.008 174.900 -0.056 0.000 1.156 210 G CA 0.808 45.889 45.100 -0.032 0.000 0.766 210 G HN 0.433 nan 8.290 nan 0.000 0.583 214 N N -1.043 117.636 118.700 -0.035 0.000 3.868 214 N HA -0.204 4.536 4.740 0.000 0.000 0.231 214 N C 0.678 176.169 175.510 -0.032 0.000 0.341 214 N CA 2.518 55.547 53.050 -0.034 0.000 2.585 214 N CB -1.072 37.399 38.487 -0.027 0.000 1.514 214 N HN 0.621 nan 8.380 nan 0.000 0.328 215 E N -0.040 120.144 120.200 -0.026 0.000 2.508 215 E HA 0.194 4.544 4.350 0.000 0.000 0.217 215 E C -0.384 176.201 176.600 -0.025 0.000 0.896 215 E CA -0.238 56.147 56.400 -0.026 0.000 1.118 215 E CB 0.687 30.375 29.700 -0.021 0.000 1.133 215 E HN 0.272 nan 8.360 nan 0.000 0.526 216 R N 3.224 123.711 120.500 -0.022 0.000 2.583 216 R HA 0.050 4.390 4.340 0.000 0.000 0.274 216 R C -2.240 174.045 176.300 -0.025 0.000 0.998 216 R CA -0.703 55.385 56.100 -0.019 0.000 1.081 216 R CB -0.394 29.898 30.300 -0.015 0.000 0.940 216 R HN 0.024 nan 8.270 nan 0.000 0.413 217 P HA 0.038 nan 4.420 nan 0.000 0.274 217 P C -0.501 176.785 177.300 -0.024 0.000 1.231 217 P CA -0.258 62.823 63.100 -0.032 0.000 0.790 217 P CB 1.050 32.733 31.700 -0.029 0.000 0.951 218 V N 3.754 123.649 119.914 -0.030 0.000 2.459 218 V HA 0.667 4.787 4.120 0.000 0.000 0.295 218 V C -0.269 175.863 176.094 0.064 0.000 1.029 218 V CA -0.857 61.446 62.300 0.006 0.000 0.874 218 V CB 0.521 32.347 31.823 0.006 0.000 0.985 218 V HN 0.502 nan 8.190 nan 0.000 0.438 219 I N 5.223 125.827 120.570 0.056 0.000 2.689 219 I HA 0.920 5.090 4.170 0.000 0.000 0.299 219 I C -1.136 174.984 176.117 0.005 0.000 1.059 219 I CA -1.074 60.250 61.300 0.040 0.000 1.055 219 I CB 2.101 40.086 38.000 -0.025 0.000 1.243 219 I HN 0.805 nan 8.210 nan 0.000 0.425 220 L N 3.992 125.186 121.223 -0.048 0.000 2.479 220 L HA 0.851 5.191 4.340 0.000 0.000 0.255 220 L C -1.665 175.169 176.870 -0.060 0.000 1.026 220 L CA -1.013 53.768 54.840 -0.098 0.000 0.842 220 L CB 1.638 43.527 42.059 -0.283 0.000 1.444 220 L HN 0.507 nan 8.230 nan 0.000 0.409 221 V N 0.971 120.888 119.914 0.005 0.000 2.531 221 V HA 0.960 5.080 4.120 0.000 0.000 0.301 221 V C -0.283 175.906 176.094 0.158 0.000 1.034 221 V CA 0.295 62.643 62.300 0.079 0.000 0.865 221 V CB 1.470 33.356 31.823 0.106 0.000 0.995 221 V HN 1.323 nan 8.190 nan 0.000 0.424 222 A N 4.044 127.015 122.820 0.251 0.000 2.413 222 A HA 0.751 5.071 4.320 0.000 0.000 0.307 222 A C -0.891 176.857 177.584 0.275 0.000 1.087 222 A CA -0.666 51.541 52.037 0.284 0.000 0.750 222 A CB 1.618 20.849 19.000 0.386 0.000 1.296 222 A HN 0.810 nan 8.150 nan 0.000 0.423 223 D N 0.970 121.503 120.400 0.222 0.000 2.345 223 D HA 0.374 5.014 4.640 0.000 0.000 0.247 223 D C 1.570 177.982 176.300 0.188 0.000 1.108 223 D CA 0.852 54.973 54.000 0.202 0.000 0.894 223 D CB 1.322 42.217 40.800 0.158 0.000 1.203 223 D HN 0.536 nan 8.370 nan 0.000 0.430 224 G N 3.786 112.682 108.800 0.159 0.000 2.606 224 G HA2 -0.352 3.608 3.960 0.000 0.000 0.221 224 G HA3 -0.352 3.608 3.960 0.000 0.000 0.221 224 G C 1.122 176.082 174.900 0.100 0.000 1.152 224 G CA 1.622 46.790 45.100 0.113 0.000 0.765 224 G HN 0.695 nan 8.290 nan 0.000 0.595 225 K N -0.488 119.962 120.400 0.084 0.000 2.287 225 K HA 0.164 4.484 4.320 0.000 0.000 0.199 225 K C 0.067 176.702 176.600 0.058 0.000 1.061 225 K CA -0.129 56.195 56.287 0.061 0.000 0.976 225 K CB 0.132 32.657 32.500 0.041 0.000 0.898 225 K HN 0.015 nan 8.250 nan 0.000 0.492 226 D N 3.308 123.747 120.400 0.066 0.000 2.571 226 D HA -0.060 4.580 4.640 0.000 0.000 0.231 226 D C 0.348 176.669 176.300 0.035 0.000 1.133 226 D CA 0.744 54.772 54.000 0.047 0.000 0.862 226 D CB 1.107 41.938 40.800 0.052 0.000 1.179 226 D HN 0.271 nan 8.370 nan 0.000 0.474 227 T N -0.178 114.383 114.554 0.010 0.000 3.535 227 T HA 0.429 4.779 4.350 0.000 0.000 0.238 227 T C 0.856 175.525 174.700 -0.051 0.000 0.909 227 T CA -0.166 61.926 62.100 -0.013 0.000 0.928 227 T CB 0.142 69.004 68.868 -0.010 0.000 1.134 227 T HN 0.326 nan 8.240 nan 0.000 0.627 228 A N 1.244 124.019 122.820 -0.076 0.000 2.026 228 A HA 0.345 4.665 4.320 0.000 0.000 0.198 228 A C 2.095 179.403 177.584 -0.460 0.000 1.390 228 A CA 0.225 52.137 52.037 -0.209 0.000 0.915 228 A CB -0.142 18.800 19.000 -0.097 0.000 0.974 228 A HN 0.442 nan 8.150 nan 0.000 0.477 229 K N 0.957 121.217 120.400 -0.233 0.000 2.020 229 K HA -0.190 4.130 4.320 0.000 0.000 0.212 229 K C 0.021 176.482 176.600 -0.231 0.000 1.050 229 K CA 1.661 57.857 56.287 -0.152 0.000 0.929 229 K CB -0.690 31.883 32.500 0.123 0.000 0.714 229 K HN 0.491 nan 8.250 nan 0.000 0.443 233 L N -0.296 121.004 121.223 0.128 0.000 2.249 233 L HA 0.230 4.570 4.340 0.000 0.000 0.207 233 L C 2.208 179.148 176.870 0.117 0.000 1.090 233 L CA 0.968 55.895 54.840 0.146 0.000 0.802 233 L CB -0.837 41.297 42.059 0.124 0.000 0.947 233 L HN -0.082 nan 8.230 nan 0.000 0.453 234 R N 0.548 121.100 120.500 0.086 0.000 2.136 234 R HA -0.263 4.077 4.340 0.000 0.000 0.242 234 R C 2.292 178.650 176.300 0.096 0.000 1.131 234 R CA 2.230 58.374 56.100 0.074 0.000 0.937 234 R CB -0.417 29.917 30.300 0.057 0.000 0.863 234 R HN 0.487 nan 8.270 nan 0.000 0.435 235 Q N -1.581 118.305 119.800 0.143 0.000 2.437 235 Q HA 0.021 4.361 4.340 0.000 0.000 0.210 235 Q C 0.867 176.937 176.000 0.117 0.000 0.972 235 Q CA 0.760 56.659 55.803 0.159 0.000 0.903 235 Q CB 0.576 29.474 28.738 0.266 0.000 0.967 235 Q HN 0.699 nan 8.270 nan 0.000 0.486 236 G N -0.350 108.532 108.800 0.138 0.000 2.141 236 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 236 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 236 G C -0.384 174.560 174.900 0.073 0.000 0.984 236 G CA -0.473 44.675 45.100 0.081 0.000 0.660 236 G HN 0.283 nan 8.290 nan 0.000 0.525 237 Y N 0.033 120.367 120.300 0.058 0.000 2.397 237 Y HA 0.391 4.941 4.550 0.000 0.000 0.335 237 Y C 1.247 177.244 175.900 0.161 0.000 1.213 237 Y CA 0.244 58.387 58.100 0.071 0.000 1.391 237 Y CB 1.151 39.613 38.460 0.003 0.000 1.293 237 Y HN 0.473 nan 8.280 nan 0.000 0.557 238 V N 0.856 120.990 119.914 0.366 0.000 2.769 238 V HA 0.394 4.514 4.120 0.000 0.000 0.312 238 V C -0.707 175.671 176.094 0.473 0.000 1.058 238 V CA -1.509 61.015 62.300 0.374 0.000 0.952 238 V CB 1.197 33.151 31.823 0.217 0.000 1.019 238 V HN 0.664 nan 8.190 nan 0.000 0.445 239 Y N 2.075 122.540 120.300 0.275 0.000 2.550 239 Y HA 0.363 4.913 4.550 0.000 0.000 0.343 239 Y C 1.006 176.860 175.900 -0.077 0.000 1.245 239 Y CA 1.016 59.079 58.100 -0.062 0.000 1.462 239 Y CB 1.197 39.673 38.460 0.025 0.000 1.340 239 Y HN 0.922 nan 8.280 nan 0.000 0.604 240 Q N 2.206 121.469 119.800 -0.896 0.000 1.921 240 Q HA 0.375 4.715 4.340 0.000 0.000 0.192 240 Q C -0.628 174.902 176.000 -0.784 0.000 0.755 240 Q CA 0.488 55.926 55.803 -0.609 0.000 0.904 240 Q CB 0.724 29.235 28.738 -0.379 0.000 1.222 240 Q HN 1.115 nan 8.270 nan 0.000 0.417 241 G N -0.057 107.898 108.800 -1.409 0.000 2.368 241 G HA2 0.338 4.298 3.960 0.000 0.000 0.302 241 G HA3 0.338 4.298 3.960 0.000 0.000 0.302 241 G C -1.633 173.232 174.900 -0.059 0.000 1.329 241 G CA -0.380 44.362 45.100 -0.597 0.000 0.935 241 G HN 0.467 nan 8.290 nan 0.000 0.590 242 F N -1.212 118.886 119.950 0.246 0.000 2.643 242 F HA 0.953 5.480 4.527 0.000 0.000 0.314 242 F C -0.757 174.959 175.800 -0.141 0.000 1.096 242 F CA -1.510 56.593 58.000 0.172 0.000 0.953 242 F CB 2.430 41.492 39.000 0.103 0.000 1.345 242 F HN 0.665 nan 8.300 nan 0.000 0.468 243 K N 2.119 122.512 120.400 -0.012 0.000 2.588 243 K HA 0.370 4.690 4.320 0.000 0.000 0.250 243 K C -2.197 174.449 176.600 0.078 0.000 0.972 243 K CA -0.599 55.585 56.287 -0.173 0.000 0.821 243 K CB 1.413 33.429 32.500 -0.805 0.000 1.249 243 K HN 0.764 nan 8.250 nan 0.000 0.442 244 Y N 2.752 123.223 120.300 0.284 0.000 2.346 244 Y HA 0.179 4.729 4.550 0.000 0.000 0.330 244 Y C 0.495 176.608 175.900 0.355 0.000 1.178 244 Y CA 0.730 58.961 58.100 0.219 0.000 1.331 244 Y CB 0.693 39.217 38.460 0.106 0.000 1.253 244 Y HN 0.637 nan 8.280 nan 0.000 0.529 245 H N 1.351 120.682 119.070 0.436 0.000 2.980 245 H HA 0.772 5.328 4.556 0.000 0.000 0.367 245 H C -1.308 174.252 175.328 0.387 0.000 1.206 245 H CA -1.415 54.868 56.048 0.392 0.000 1.126 245 H CB 1.440 31.343 29.762 0.235 0.000 1.838 245 H HN 0.545 nan 8.280 nan 0.000 0.552 246 I N 0.203 121.055 120.570 0.470 0.000 2.828 246 I HA 0.745 4.915 4.170 0.000 0.000 0.302 246 I C -1.875 174.572 176.117 0.549 0.000 1.101 246 I CA -1.415 60.160 61.300 0.458 0.000 1.031 246 I CB 2.500 40.752 38.000 0.420 0.000 1.231 246 I HN 0.578 nan 8.210 nan 0.000 0.427 247 L N 4.025 125.566 121.223 0.530 0.000 2.464 247 L HA 0.562 4.902 4.340 0.000 0.000 0.266 247 L C -1.353 175.599 176.870 0.135 0.000 0.965 247 L CA -0.265 54.766 54.840 0.318 0.000 0.833 247 L CB 1.957 44.113 42.059 0.163 0.000 1.296 247 L HN 0.794 nan 8.230 nan 0.000 0.405 248 K N 3.481 123.796 120.400 -0.141 0.000 2.535 248 K HA 0.358 4.678 4.320 0.000 0.000 0.253 248 K C 0.157 176.604 176.600 -0.254 0.000 0.953 248 K CA -0.297 55.750 56.287 -0.401 0.000 0.863 248 K CB 1.461 33.365 32.500 -0.992 0.000 1.111 248 K HN 0.813 nan 8.250 nan 0.000 0.431 249 E N 1.583 121.658 120.200 -0.210 0.000 2.150 249 E HA -0.085 4.265 4.350 0.000 0.000 0.193 249 E C -0.235 176.342 176.600 -0.037 0.000 0.985 249 E CA 0.884 57.168 56.400 -0.193 0.000 0.814 249 E CB 0.210 29.859 29.700 -0.084 0.000 0.752 249 E HN 0.462 nan 8.360 nan 0.000 0.466 250 N N 0.579 119.253 118.700 -0.043 0.000 2.448 250 N HA 0.237 4.977 4.740 0.000 0.000 0.279 250 N C -0.486 175.005 175.510 -0.031 0.000 1.025 250 N CA -0.319 52.733 53.050 0.003 0.000 0.898 250 N CB 2.067 40.553 38.487 -0.002 0.000 1.303 250 N HN -0.076 nan 8.380 nan 0.000 0.495 251 I N 0.000 120.576 120.570 0.009 0.000 2.984 251 I HA 0.000 4.170 4.170 0.000 0.000 0.288 251 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 251 I CB 0.000 38.015 38.000 0.024 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494