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 1f4k_1_B DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LEVLRSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKK EGAKLQEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRSKKLIEKA LSDNF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.621 174.600 0.035 0.000 1.055 8 S CA 0.000 58.219 58.200 0.033 0.000 1.107 8 S CB 0.000 63.222 63.200 0.037 0.000 0.593 9 T N 1.225 115.804 114.554 0.041 0.000 3.160 9 T HA 0.360 4.710 4.350 -0.001 0.000 0.257 9 T C 1.445 176.189 174.700 0.074 0.000 1.147 9 T CA 0.845 62.971 62.100 0.043 0.000 1.064 9 T CB -0.553 68.329 68.868 0.023 0.000 0.949 9 T HN 2.240 nan 8.240 nan 0.000 0.526 10 G N 0.867 109.719 108.800 0.087 0.000 2.256 10 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.272 10 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.272 10 G C -0.221 174.771 174.900 0.153 0.000 1.076 10 G CA 0.063 45.217 45.100 0.090 0.000 0.882 10 G HN 0.522 nan 8.290 nan 0.000 0.497 11 F N -0.146 119.801 119.950 -0.005 0.000 2.261 11 F HA 0.760 5.286 4.527 -0.001 0.000 0.228 11 F C 1.372 177.168 175.800 -0.007 0.000 0.816 11 F CA -1.115 56.881 58.000 -0.006 0.000 1.114 11 F CB -0.084 38.910 39.000 -0.010 0.000 2.090 11 F HN 0.136 nan 8.300 nan 0.000 0.634 12 L N 1.411 122.167 121.223 -0.779 0.000 2.473 12 L HA 0.170 4.510 4.340 -0.001 0.000 0.268 12 L C 0.050 176.815 176.870 -0.174 0.000 1.215 12 L CA -0.595 53.921 54.840 -0.539 0.000 0.823 12 L CB 0.314 41.952 42.059 -0.702 0.000 1.099 12 L HN 0.294 nan 8.230 nan 0.000 0.483 13 V N 2.740 122.582 119.914 -0.121 0.000 2.788 13 V HA 0.012 4.131 4.120 -0.001 0.000 0.307 13 V C 0.400 176.482 176.094 -0.020 0.000 1.069 13 V CA -0.263 62.021 62.300 -0.026 0.000 1.173 13 V CB 0.650 32.496 31.823 0.039 0.000 0.925 13 V HN 0.562 nan 8.190 nan 0.000 0.492 14 K N 4.617 125.031 120.400 0.023 0.000 2.126 14 K HA 0.186 4.506 4.320 -0.001 0.000 0.257 14 K C 0.816 177.428 176.600 0.020 0.000 1.007 14 K CA -0.019 56.277 56.287 0.016 0.000 0.928 14 K CB 0.834 33.361 32.500 0.045 0.000 1.013 14 K HN 0.851 nan 8.250 nan 0.000 0.473 15 Q N 1.477 121.252 119.800 -0.042 0.000 2.084 15 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 15 Q C 1.858 177.916 176.000 0.097 0.000 0.978 15 Q CA 1.651 57.414 55.803 -0.067 0.000 0.844 15 Q CB 0.089 28.759 28.738 -0.114 0.000 0.898 15 Q HN 0.473 nan 8.270 nan 0.000 0.426 16 R N 0.291 120.847 120.500 0.093 0.000 2.096 16 R HA -0.175 4.164 4.340 -0.001 0.000 0.240 16 R C 2.042 178.454 176.300 0.187 0.000 1.139 16 R CA 1.911 58.084 56.100 0.122 0.000 0.952 16 R CB -0.682 29.675 30.300 0.095 0.000 0.854 16 R HN 0.317 nan 8.270 nan 0.000 0.436 17 A N -0.287 122.660 122.820 0.211 0.000 1.902 17 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 17 A C 2.164 179.952 177.584 0.340 0.000 1.181 17 A CA 1.452 53.667 52.037 0.298 0.000 0.623 17 A CB -0.911 18.217 19.000 0.213 0.000 0.818 17 A HN 0.541 nan 8.150 nan 0.000 0.443 18 F N 0.500 120.520 119.950 0.118 0.000 2.126 18 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 18 F C 1.874 177.805 175.800 0.218 0.000 1.096 18 F CA 1.719 59.797 58.000 0.131 0.000 1.255 18 F CB -0.165 38.837 39.000 0.004 0.000 0.997 18 F HN 0.137 nan 8.300 nan 0.000 0.479 19 L N -0.163 121.345 121.223 0.476 0.000 2.156 19 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 19 L C 2.433 179.446 176.870 0.239 0.000 1.095 19 L CA 1.036 56.081 54.840 0.342 0.000 0.770 19 L CB -0.615 41.578 42.059 0.223 0.000 0.914 19 L HN 0.043 nan 8.230 nan 0.000 0.439 20 K N 0.017 120.536 120.400 0.197 0.000 2.097 20 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 20 K C 2.045 178.716 176.600 0.118 0.000 1.049 20 K CA 1.163 57.494 56.287 0.073 0.000 0.933 20 K CB -0.299 32.179 32.500 -0.037 0.000 0.717 20 K HN 0.101 nan 8.250 nan 0.000 0.442 21 L N 0.448 121.834 121.223 0.271 0.000 2.012 21 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 21 L C 2.012 178.945 176.870 0.104 0.000 1.073 21 L CA 1.799 56.770 54.840 0.217 0.000 0.748 21 L CB -0.684 41.437 42.059 0.104 0.000 0.891 21 L HN 0.113 nan 8.230 nan 0.000 0.431 22 Y N -1.330 118.980 120.300 0.017 0.000 2.293 22 Y HA -0.215 4.334 4.550 -0.001 0.000 0.291 22 Y C 2.414 178.330 175.900 0.027 0.000 1.137 22 Y CA 1.364 59.481 58.100 0.029 0.000 1.202 22 Y CB -0.254 38.253 38.460 0.080 0.000 0.990 22 Y HN 0.198 nan 8.280 nan 0.000 0.537 23 M N -0.746 118.940 119.600 0.142 0.000 2.132 23 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 23 M C 2.212 178.517 176.300 0.008 0.000 1.065 23 M CA 1.473 56.781 55.300 0.014 0.000 1.122 23 M CB -1.196 31.350 32.600 -0.090 0.000 1.365 23 M HN 0.286 nan 8.290 nan 0.000 0.411 24 I N -0.233 120.376 120.570 0.066 0.000 2.113 24 I HA -0.311 3.859 4.170 -0.001 0.000 0.238 24 I C 2.286 178.565 176.117 0.271 0.000 1.070 24 I CA 1.498 62.928 61.300 0.217 0.000 1.332 24 I CB -0.698 37.448 38.000 0.243 0.000 1.044 24 I HN 0.278 nan 8.210 nan 0.000 0.402 25 T N 0.645 115.278 114.554 0.131 0.000 2.699 25 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 25 T C 1.826 176.582 174.700 0.093 0.000 1.036 25 T CA 1.623 63.772 62.100 0.081 0.000 1.147 25 T CB -0.232 68.586 68.868 -0.083 0.000 0.862 25 T HN 0.244 nan 8.240 nan 0.000 0.446 26 M N 0.523 120.165 119.600 0.070 0.000 2.394 26 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 26 M C 2.280 178.605 176.300 0.042 0.000 1.073 26 M CA 1.011 56.344 55.300 0.055 0.000 1.111 26 M CB -0.175 32.457 32.600 0.053 0.000 1.401 26 M HN 0.127 nan 8.290 nan 0.000 0.448 27 T N -0.202 114.370 114.554 0.031 0.000 2.985 27 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 27 T C 1.498 176.285 174.700 0.145 0.000 1.076 27 T CA 0.956 63.007 62.100 -0.083 0.000 1.135 27 T CB -0.084 68.437 68.868 -0.579 0.000 0.890 27 T HN 0.456 nan 8.240 nan 0.000 0.480 28 E N 0.986 121.386 120.200 0.333 0.000 2.152 28 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 28 E C 2.077 178.753 176.600 0.126 0.000 0.983 28 E CA 0.779 57.359 56.400 0.301 0.000 0.818 28 E CB 0.078 29.936 29.700 0.263 0.000 0.758 28 E HN 0.567 nan 8.360 nan 0.000 0.467 29 Q N -0.501 119.352 119.800 0.089 0.000 2.317 29 Q HA 0.183 4.523 4.340 -0.001 0.000 0.220 29 Q C 0.164 176.183 176.000 0.032 0.000 0.873 29 Q CA 0.271 56.102 55.803 0.047 0.000 0.936 29 Q CB 1.120 29.878 28.738 0.033 0.000 1.105 29 Q HN 0.080 nan 8.270 nan 0.000 0.520 30 E N 0.012 120.231 120.200 0.032 0.000 2.425 30 E HA 0.461 4.811 4.350 -0.001 0.000 0.272 30 E C -1.186 175.425 176.600 0.018 0.000 1.061 30 E CA -0.895 55.517 56.400 0.019 0.000 0.877 30 E CB 1.517 31.223 29.700 0.010 0.000 1.590 30 E HN -0.227 nan 8.360 nan 0.000 0.462 31 R N 1.277 121.789 120.500 0.019 0.000 2.547 31 R HA 0.414 4.753 4.340 -0.001 0.000 0.280 31 R C -1.549 174.775 176.300 0.039 0.000 1.630 31 R CA 0.030 56.151 56.100 0.035 0.000 1.470 31 R CB 0.161 30.483 30.300 0.036 0.000 1.178 31 R HN 0.302 nan 8.270 nan 0.000 0.591 32 L N 3.366 124.604 121.223 0.026 0.000 2.333 32 L HA 0.611 4.951 4.340 -0.001 0.000 0.269 32 L C -0.397 176.507 176.870 0.057 0.000 1.010 32 L CA -1.450 53.365 54.840 -0.041 0.000 0.818 32 L CB 1.357 43.349 42.059 -0.112 0.000 1.306 32 L HN 0.393 nan 8.230 nan 0.000 0.430 33 Y N -0.726 119.625 120.300 0.086 0.000 2.432 33 Y HA 0.627 5.177 4.550 -0.001 0.000 0.322 33 Y C 1.288 177.257 175.900 0.114 0.000 1.246 33 Y CA -0.690 57.493 58.100 0.139 0.000 1.268 33 Y CB 0.234 38.766 38.460 0.121 0.000 1.276 33 Y HN 0.660 nan 8.280 nan 0.000 0.499 34 G N 1.345 110.385 108.800 0.400 0.000 2.833 34 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.226 34 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.226 34 G C 1.303 176.209 174.900 0.010 0.000 1.228 34 G CA 2.043 47.240 45.100 0.162 0.000 0.779 34 G HN 0.768 nan 8.290 nan 0.000 0.651 35 L N -0.422 120.918 121.223 0.196 0.000 2.187 35 L HA -0.070 4.269 4.340 -0.001 0.000 0.213 35 L C 2.889 179.709 176.870 -0.082 0.000 1.100 35 L CA 1.322 56.214 54.840 0.086 0.000 0.765 35 L CB -0.344 41.857 42.059 0.236 0.000 0.904 35 L HN 0.160 nan 8.230 nan 0.000 0.437 36 K N 0.031 120.234 120.400 -0.328 0.000 2.031 36 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 36 K C 1.918 178.384 176.600 -0.222 0.000 1.049 36 K CA 0.960 56.983 56.287 -0.439 0.000 0.939 36 K CB -0.292 31.692 32.500 -0.859 0.000 0.717 36 K HN -0.024 nan 8.250 nan 0.000 0.438 37 L N 0.662 121.782 121.223 -0.173 0.000 2.012 37 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 37 L C 2.224 179.042 176.870 -0.087 0.000 1.073 37 L CA 1.390 56.171 54.840 -0.098 0.000 0.748 37 L CB -1.449 40.559 42.059 -0.084 0.000 0.891 37 L HN 0.214 nan 8.230 nan 0.000 0.431 38 L N 0.019 121.175 121.223 -0.111 0.000 2.042 38 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 38 L C 2.586 179.406 176.870 -0.084 0.000 1.076 38 L CA 1.890 56.666 54.840 -0.106 0.000 0.749 38 L CB -0.649 41.347 42.059 -0.105 0.000 0.893 38 L HN 0.424 nan 8.230 nan 0.000 0.432 39 E N -0.983 119.170 120.200 -0.079 0.000 2.047 39 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 39 E C 2.097 178.666 176.600 -0.052 0.000 0.987 39 E CA 1.671 58.034 56.400 -0.062 0.000 0.799 39 E CB -0.064 29.597 29.700 -0.065 0.000 0.752 39 E HN 0.390 nan 8.360 nan 0.000 0.449 40 V N 1.641 121.522 119.914 -0.054 0.000 2.287 40 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 40 V C 2.564 178.656 176.094 -0.002 0.000 1.053 40 V CA 1.654 63.937 62.300 -0.029 0.000 1.027 40 V CB -0.494 31.317 31.823 -0.020 0.000 0.646 40 V HN 0.356 nan 8.190 nan 0.000 0.447 41 L N -0.736 120.492 121.223 0.008 0.000 2.012 41 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 41 L C 2.823 179.742 176.870 0.081 0.000 1.073 41 L CA 1.837 56.716 54.840 0.066 0.000 0.748 41 L CB -0.560 41.498 42.059 -0.003 0.000 0.891 41 L HN 0.253 nan 8.230 nan 0.000 0.431 42 R N -0.933 119.548 120.500 -0.032 0.000 2.091 42 R HA -0.173 4.166 4.340 -0.001 0.000 0.238 42 R C 2.594 178.896 176.300 0.004 0.000 1.136 42 R CA 1.614 57.682 56.100 -0.054 0.000 0.959 42 R CB -0.443 29.808 30.300 -0.081 0.000 0.856 42 R HN 0.258 nan 8.270 nan 0.000 0.437 43 S N 0.672 116.368 115.700 -0.007 0.000 2.355 43 S HA -0.155 4.314 4.470 -0.001 0.000 0.222 43 S C 1.736 176.323 174.600 -0.021 0.000 1.031 43 S CA 1.206 59.399 58.200 -0.012 0.000 0.993 43 S CB -0.010 63.178 63.200 -0.021 0.000 0.859 43 S HN 0.297 nan 8.310 nan 0.000 0.453 44 E N -0.683 119.486 120.200 -0.052 0.000 2.118 44 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 44 E C 0.978 177.422 176.600 -0.259 0.000 0.992 44 E CA 1.282 57.569 56.400 -0.189 0.000 0.804 44 E CB -0.137 29.369 29.700 -0.322 0.000 0.741 44 E HN 0.628 nan 8.360 nan 0.000 0.458 45 F N 0.181 120.139 119.950 0.014 0.000 2.664 45 F HA 0.173 4.700 4.527 -0.001 0.000 0.303 45 F C 1.860 177.674 175.800 0.023 0.000 1.092 45 F CA -0.097 57.935 58.000 0.053 0.000 1.305 45 F CB 0.244 39.306 39.000 0.102 0.000 1.054 45 F HN -0.173 nan 8.300 nan 0.000 0.565 46 K N 1.226 121.702 120.400 0.126 0.000 2.103 46 K HA -0.252 4.067 4.320 -0.001 0.000 0.207 46 K C 2.083 178.729 176.600 0.076 0.000 1.048 46 K CA 1.881 58.212 56.287 0.072 0.000 0.930 46 K CB -0.070 32.448 32.500 0.029 0.000 0.716 46 K HN 0.374 nan 8.250 nan 0.000 0.444 47 E N 0.513 120.755 120.200 0.071 0.000 2.047 47 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 47 E C 2.002 178.653 176.600 0.085 0.000 0.987 47 E CA 1.252 57.688 56.400 0.060 0.000 0.799 47 E CB -0.063 29.660 29.700 0.038 0.000 0.752 47 E HN 0.388 nan 8.360 nan 0.000 0.449 48 I N -0.392 120.260 120.570 0.137 0.000 2.493 48 I HA -0.114 4.055 4.170 -0.001 0.000 0.254 48 I C 1.688 177.888 176.117 0.137 0.000 1.160 48 I CA 1.111 62.503 61.300 0.153 0.000 1.445 48 I CB -0.003 38.147 38.000 0.250 0.000 1.086 48 I HN 0.500 nan 8.210 nan 0.000 0.433 49 G N 0.390 109.282 108.800 0.153 0.000 2.184 49 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.206 49 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.206 49 G C 0.138 175.130 174.900 0.153 0.000 0.995 49 G CA -0.466 44.703 45.100 0.115 0.000 0.651 49 G HN 0.181 nan 8.290 nan 0.000 0.511 50 F N 2.411 122.352 119.950 -0.014 0.000 2.424 50 F HA 0.671 5.197 4.527 -0.000 0.000 0.356 50 F C 0.423 176.173 175.800 -0.084 0.000 1.110 50 F CA -1.465 56.459 58.000 -0.127 0.000 1.161 50 F CB 1.142 39.945 39.000 -0.329 0.000 1.115 50 F HN -0.003 nan 8.300 nan 0.000 0.507 51 K N 9.130 129.339 120.400 -0.319 0.000 2.762 51 K HA 0.319 4.639 4.320 -0.001 0.000 0.180 51 K C -2.627 173.686 176.600 -0.477 0.000 1.067 51 K CA -1.803 54.252 56.287 -0.386 0.000 0.973 51 K CB 0.417 32.832 32.500 -0.143 0.000 1.290 51 K HN 0.415 nan 8.250 nan 0.000 0.604 52 P HA -0.035 nan 4.420 nan 0.000 0.269 52 P C -0.974 176.178 177.300 -0.248 0.000 1.217 52 P CA -0.062 62.730 63.100 -0.513 0.000 0.783 52 P CB 0.547 31.876 31.700 -0.618 0.000 0.898 53 N N -0.805 117.807 118.700 -0.148 0.000 2.483 53 N HA 0.097 4.836 4.740 -0.001 0.000 0.285 53 N C 1.446 176.898 175.510 -0.097 0.000 1.210 53 N CA -0.719 52.278 53.050 -0.087 0.000 0.931 53 N CB 0.061 38.505 38.487 -0.072 0.000 1.220 53 N HN 0.494 nan 8.380 nan 0.000 0.542 54 H N -1.848 117.175 119.070 -0.078 0.000 2.457 54 H HA -0.103 4.453 4.556 -0.001 0.000 0.294 54 H C 1.158 176.440 175.328 -0.077 0.000 1.064 54 H CA 1.898 57.863 56.048 -0.138 0.000 1.330 54 H CB -0.433 29.308 29.762 -0.034 0.000 1.395 54 H HN 0.707 nan 8.280 nan 0.000 0.541 55 T N -0.616 113.579 114.554 -0.599 0.000 2.985 55 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 55 T C 1.894 176.551 174.700 -0.072 0.000 1.076 55 T CA 1.311 63.249 62.100 -0.270 0.000 1.135 55 T CB -0.098 68.577 68.868 -0.322 0.000 0.890 55 T HN 0.321 nan 8.240 nan 0.000 0.480 56 E N 0.411 120.552 120.200 -0.099 0.000 2.152 56 E HA 0.012 4.362 4.350 -0.001 0.000 0.192 56 E C 2.089 178.677 176.600 -0.020 0.000 0.983 56 E CA 0.770 57.151 56.400 -0.031 0.000 0.818 56 E CB -0.490 29.197 29.700 -0.022 0.000 0.758 56 E HN 0.408 nan 8.360 nan 0.000 0.467 57 V N 0.227 120.083 119.914 -0.096 0.000 2.358 57 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 57 V C 1.760 177.804 176.094 -0.084 0.000 1.047 57 V CA 1.701 63.921 62.300 -0.133 0.000 1.035 57 V CB -0.637 31.039 31.823 -0.247 0.000 0.658 57 V HN 0.316 nan 8.190 nan 0.000 0.452 58 Y N 0.590 120.945 120.300 0.092 0.000 2.181 58 Y HA -0.131 4.419 4.550 -0.001 0.000 0.288 58 Y C 2.674 178.725 175.900 0.251 0.000 1.146 58 Y CA 1.134 59.360 58.100 0.210 0.000 1.164 58 Y CB -0.589 38.011 38.460 0.235 0.000 0.982 58 Y HN 0.123 nan 8.280 nan 0.000 0.515 59 R N -0.605 120.049 120.500 0.257 0.000 2.091 59 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 59 R C 2.421 178.806 176.300 0.143 0.000 1.136 59 R CA 1.548 57.753 56.100 0.175 0.000 0.959 59 R CB -0.486 29.868 30.300 0.091 0.000 0.856 59 R HN 0.227 nan 8.270 nan 0.000 0.437 60 S N 0.992 116.743 115.700 0.085 0.000 2.351 60 S HA -0.124 4.345 4.470 -0.001 0.000 0.220 60 S C 1.849 176.431 174.600 -0.030 0.000 1.035 60 S CA 0.959 59.176 58.200 0.028 0.000 1.031 60 S CB -0.242 62.966 63.200 0.013 0.000 0.928 60 S HN 0.091 nan 8.310 nan 0.000 0.433 61 L N 1.758 122.930 121.223 -0.084 0.000 2.013 61 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 61 L C 2.235 178.997 176.870 -0.180 0.000 1.073 61 L CA 1.836 56.502 54.840 -0.290 0.000 0.753 61 L CB -1.463 40.318 42.059 -0.463 0.000 0.890 61 L HN 0.464 nan 8.230 nan 0.000 0.432 62 H N -1.243 117.854 119.070 0.046 0.000 2.428 62 H HA -0.105 4.450 4.556 -0.001 0.000 0.296 62 H C 2.114 177.470 175.328 0.047 0.000 1.062 62 H CA 1.236 57.335 56.048 0.085 0.000 1.350 62 H CB 0.330 30.150 29.762 0.097 0.000 1.403 62 H HN 0.479 nan 8.280 nan 0.000 0.533 63 E N 0.818 121.090 120.200 0.119 0.000 2.072 63 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 63 E C 2.239 178.846 176.600 0.011 0.000 0.985 63 E CA 0.292 56.730 56.400 0.064 0.000 0.801 63 E CB 0.090 29.817 29.700 0.046 0.000 0.750 63 E HN 0.320 nan 8.360 nan 0.000 0.452 64 L N 0.514 121.710 121.223 -0.044 0.000 2.191 64 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 64 L C 2.311 179.178 176.870 -0.005 0.000 1.103 64 L CA 0.567 55.360 54.840 -0.078 0.000 0.769 64 L CB -0.191 41.784 42.059 -0.140 0.000 0.908 64 L HN 0.249 nan 8.230 nan 0.000 0.438 65 L N -0.611 120.628 121.223 0.027 0.000 2.027 65 L HA -0.196 4.143 4.340 -0.001 0.000 0.206 65 L C 2.188 179.096 176.870 0.063 0.000 1.074 65 L CA 1.082 55.961 54.840 0.065 0.000 0.745 65 L CB -0.499 41.611 42.059 0.084 0.000 0.898 65 L HN 0.290 nan 8.230 nan 0.000 0.433 66 D N -0.128 120.313 120.400 0.068 0.000 2.144 66 D HA -0.167 4.472 4.640 -0.001 0.000 0.200 66 D C 1.565 177.896 176.300 0.051 0.000 0.978 66 D CA 1.056 55.094 54.000 0.063 0.000 0.833 66 D CB -0.259 40.582 40.800 0.069 0.000 0.961 66 D HN 0.294 nan 8.370 nan 0.000 0.470 67 D N -0.190 120.235 120.400 0.041 0.000 2.348 67 D HA 0.025 4.664 4.640 -0.001 0.000 0.216 67 D C 1.591 177.921 176.300 0.050 0.000 0.970 67 D CA 1.058 55.083 54.000 0.041 0.000 0.889 67 D CB 0.030 40.840 40.800 0.017 0.000 0.912 67 D HN 0.317 nan 8.370 nan 0.000 0.524 68 G N 0.575 109.407 108.800 0.053 0.000 2.136 68 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.242 68 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.242 68 G C 1.016 175.969 174.900 0.087 0.000 0.989 68 G CA 0.363 45.502 45.100 0.065 0.000 0.682 68 G HN 0.411 nan 8.290 nan 0.000 0.522 69 I N -0.552 120.072 120.570 0.089 0.000 2.494 69 I HA 0.245 4.414 4.170 -0.001 0.000 0.250 69 I C 1.529 177.764 176.117 0.197 0.000 1.112 69 I CA 0.780 62.173 61.300 0.154 0.000 1.438 69 I CB -0.044 38.023 38.000 0.113 0.000 1.111 69 I HN 0.131 nan 8.210 nan 0.000 0.431 70 L N 0.743 122.026 121.223 0.099 0.000 2.304 70 L HA 0.465 4.804 4.340 -0.001 0.000 0.268 70 L C -0.549 176.375 176.870 0.089 0.000 1.010 70 L CA -0.772 54.109 54.840 0.069 0.000 0.813 70 L CB 1.726 43.820 42.059 0.059 0.000 1.315 70 L HN 0.034 nan 8.230 nan 0.000 0.445 71 K N 0.526 120.966 120.400 0.067 0.000 2.498 71 K HA 0.477 4.796 4.320 -0.001 0.000 0.254 71 K C -1.463 175.075 176.600 -0.105 0.000 0.933 71 K CA -0.935 55.357 56.287 0.009 0.000 0.806 71 K CB 2.178 34.683 32.500 0.009 0.000 1.301 71 K HN 0.468 nan 8.250 nan 0.000 0.432 72 Q N 1.950 121.631 119.800 -0.199 0.000 2.299 72 Q HA 0.382 4.721 4.340 -0.001 0.000 0.246 72 Q C -0.536 175.299 176.000 -0.274 0.000 0.935 72 Q CA -0.374 55.174 55.803 -0.424 0.000 0.887 72 Q CB 1.292 29.797 28.738 -0.388 0.000 1.223 72 Q HN 0.513 nan 8.270 nan 0.000 0.439 73 I N 2.952 123.335 120.570 -0.311 0.000 2.466 73 I HA 0.203 4.372 4.170 -0.001 0.000 0.279 73 I C -0.505 175.516 176.117 -0.159 0.000 1.033 73 I CA -0.800 60.396 61.300 -0.174 0.000 1.123 73 I CB 1.017 38.943 38.000 -0.124 0.000 1.237 73 I HN 0.247 nan 8.210 nan 0.000 0.460 74 K N 5.766 126.093 120.400 -0.123 0.000 2.383 74 K HA 0.401 4.721 4.320 -0.001 0.000 0.286 74 K C -0.489 176.066 176.600 -0.074 0.000 1.051 74 K CA -0.296 55.932 56.287 -0.098 0.000 0.974 74 K CB 1.795 34.249 32.500 -0.077 0.000 0.968 74 K HN 0.260 nan 8.250 nan 0.000 0.475 75 V N 3.359 123.231 119.914 -0.070 0.000 2.555 75 V HA 0.304 4.424 4.120 -0.001 0.000 0.302 75 V C 0.012 176.069 176.094 -0.061 0.000 1.038 75 V CA -0.842 61.425 62.300 -0.055 0.000 0.887 75 V CB 1.856 33.655 31.823 -0.040 0.000 0.991 75 V HN 0.631 nan 8.190 nan 0.000 0.434 76 K N 4.057 124.428 120.400 -0.048 0.000 2.579 76 K HA 0.415 4.734 4.320 -0.001 0.000 0.225 76 K C -0.605 175.973 176.600 -0.037 0.000 0.992 76 K CA -0.601 55.657 56.287 -0.048 0.000 1.018 76 K CB 0.633 33.108 32.500 -0.042 0.000 1.249 76 K HN 0.604 nan 8.250 nan 0.000 0.489 77 K N 2.953 123.330 120.400 -0.039 0.000 2.310 77 K HA 0.113 4.433 4.320 -0.001 0.000 0.290 77 K C -0.427 176.159 176.600 -0.023 0.000 1.077 77 K CA -0.002 56.270 56.287 -0.024 0.000 0.922 77 K CB 1.005 33.495 32.500 -0.016 0.000 1.057 77 K HN 0.449 nan 8.250 nan 0.000 0.479 78 E N 1.175 121.365 120.200 -0.017 0.000 2.250 78 E HA 0.567 4.917 4.350 -0.001 0.000 0.269 78 E C 0.448 177.042 176.600 -0.010 0.000 1.018 78 E CA -0.657 55.734 56.400 -0.015 0.000 0.873 78 E CB 1.584 31.275 29.700 -0.014 0.000 1.134 78 E HN 0.717 nan 8.360 nan 0.000 0.403 79 G N 0.221 109.016 108.800 -0.009 0.000 2.225 79 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.203 79 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.203 79 G C 0.520 175.417 174.900 -0.005 0.000 1.335 79 G CA -0.074 45.022 45.100 -0.005 0.000 1.183 79 G HN 0.547 nan 8.290 nan 0.000 0.488 80 A N -0.080 122.739 122.820 -0.002 0.000 1.865 80 A HA 0.146 4.465 4.320 -0.001 0.000 0.217 80 A C 1.391 178.975 177.584 -0.001 0.000 1.191 80 A CA 2.373 54.410 52.037 -0.001 0.000 0.623 80 A CB -0.400 18.601 19.000 0.002 0.000 0.826 80 A HN 0.633 nan 8.150 nan 0.000 0.444 81 K N 0.212 120.612 120.400 -0.000 0.000 2.499 81 K HA 0.417 4.736 4.320 -0.001 0.000 0.215 81 K C -1.047 175.548 176.600 -0.008 0.000 1.041 81 K CA -0.559 55.728 56.287 -0.000 0.000 1.031 81 K CB 1.017 33.522 32.500 0.008 0.000 1.479 81 K HN 0.314 nan 8.250 nan 0.000 0.518 82 L N 2.196 123.411 121.223 -0.014 0.000 2.601 82 L HA -0.086 4.253 4.340 -0.001 0.000 0.277 82 L C -0.576 176.272 176.870 -0.038 0.000 1.219 82 L CA 1.346 56.171 54.840 -0.024 0.000 0.915 82 L CB 0.124 42.168 42.059 -0.024 0.000 1.160 82 L HN 0.508 nan 8.230 nan 0.000 0.494 83 Q N 4.311 124.078 119.800 -0.054 0.000 2.372 83 Q HA 0.387 4.727 4.340 -0.001 0.000 0.273 83 Q C -1.038 174.895 176.000 -0.111 0.000 1.078 83 Q CA -0.589 55.155 55.803 -0.098 0.000 0.806 83 Q CB 2.110 30.780 28.738 -0.113 0.000 1.332 83 Q HN 0.650 nan 8.270 nan 0.000 0.435 84 E N 2.088 122.203 120.200 -0.142 0.000 3.666 84 E HA 0.213 4.563 4.350 -0.001 0.000 0.230 84 E C -0.784 175.717 176.600 -0.164 0.000 1.235 84 E CA -0.220 56.107 56.400 -0.122 0.000 1.096 84 E CB 1.035 30.685 29.700 -0.084 0.000 1.287 84 E HN 0.464 nan 8.360 nan 0.000 0.406 85 V N -1.131 118.643 119.914 -0.235 0.000 3.234 85 V HA 0.642 4.762 4.120 -0.001 0.000 0.317 85 V C -0.022 176.002 176.094 -0.116 0.000 1.081 85 V CA -0.608 61.528 62.300 -0.272 0.000 1.037 85 V CB 1.792 33.206 31.823 -0.683 0.000 1.148 85 V HN 0.027 nan 8.190 nan 0.000 0.453 86 V N 2.501 122.401 119.914 -0.024 0.000 2.448 86 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 86 V C -0.065 176.032 176.094 0.004 0.000 1.025 86 V CA -0.342 61.926 62.300 -0.053 0.000 0.859 86 V CB 1.176 32.955 31.823 -0.075 0.000 0.988 86 V HN 0.778 nan 8.190 nan 0.000 0.431 87 L N 4.286 125.445 121.223 -0.106 0.000 2.334 87 L HA 0.657 4.997 4.340 -0.001 0.000 0.270 87 L C -1.166 175.557 176.870 -0.245 0.000 1.018 87 L CA -0.763 54.071 54.840 -0.010 0.000 0.811 87 L CB 1.915 43.989 42.059 0.025 0.000 1.271 87 L HN 0.502 nan 8.230 nan 0.000 0.443 88 Y N 0.035 120.310 120.300 -0.042 0.000 2.524 88 Y HA 0.510 5.060 4.550 -0.001 0.000 0.344 88 Y C -0.134 175.671 175.900 -0.159 0.000 1.012 88 Y CA -0.681 57.356 58.100 -0.105 0.000 1.068 88 Y CB 2.054 40.431 38.460 -0.138 0.000 1.249 88 Y HN 0.471 nan 8.280 nan 0.000 0.468 89 Q N 0.339 120.112 119.800 -0.046 0.000 2.626 89 Q HA 0.565 4.905 4.340 -0.001 0.000 0.300 89 Q C -1.911 173.981 176.000 -0.181 0.000 0.988 89 Q CA -1.019 54.701 55.803 -0.138 0.000 0.761 89 Q CB 1.875 30.592 28.738 -0.035 0.000 1.494 89 Q HN 0.454 nan 8.270 nan 0.000 0.439 90 F N 1.279 121.269 119.950 0.067 0.000 2.429 90 F HA 0.278 4.805 4.527 -0.001 0.000 0.348 90 F C 1.382 177.225 175.800 0.072 0.000 1.109 90 F CA -0.049 58.005 58.000 0.091 0.000 1.232 90 F CB 1.209 40.280 39.000 0.118 0.000 1.157 90 F HN 0.723 nan 8.300 nan 0.000 0.564 91 K N 0.507 121.071 120.400 0.273 0.000 2.365 91 K HA 0.053 4.372 4.320 -0.001 0.000 0.195 91 K C -0.465 176.238 176.600 0.173 0.000 1.079 91 K CA 0.402 56.790 56.287 0.167 0.000 0.979 91 K CB 0.515 33.084 32.500 0.116 0.000 0.929 91 K HN 0.588 nan 8.250 nan 0.000 0.523 92 D N -0.075 120.462 120.400 0.229 0.000 2.411 92 D HA 0.000 4.640 4.640 -0.001 0.000 0.239 92 D C -0.486 175.929 176.300 0.192 0.000 1.307 92 D CA -0.466 53.637 54.000 0.171 0.000 0.930 92 D CB 0.246 41.114 40.800 0.114 0.000 1.395 92 D HN 0.034 nan 8.370 nan 0.000 0.536 93 Y N 2.712 123.001 120.300 -0.019 0.000 2.421 93 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 93 Y C 1.667 177.467 175.900 -0.168 0.000 1.136 93 Y CA 1.431 59.379 58.100 -0.253 0.000 1.255 93 Y CB 0.468 38.712 38.460 -0.359 0.000 0.991 93 Y HN 0.340 nan 8.280 nan 0.000 0.552 94 E N -0.051 120.104 120.200 -0.075 0.000 2.047 94 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 94 E C 2.433 178.958 176.600 -0.124 0.000 0.987 94 E CA 1.145 57.468 56.400 -0.130 0.000 0.799 94 E CB -0.708 28.970 29.700 -0.037 0.000 0.752 94 E HN 0.480 nan 8.360 nan 0.000 0.449 95 A N 1.350 124.146 122.820 -0.041 0.000 2.019 95 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 95 A C 2.362 179.949 177.584 0.005 0.000 1.164 95 A CA 1.812 53.851 52.037 0.004 0.000 0.644 95 A CB -0.413 18.616 19.000 0.049 0.000 0.805 95 A HN 0.250 nan 8.150 nan 0.000 0.449 96 A N -0.174 122.610 122.820 -0.060 0.000 1.898 96 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 96 A C 2.087 179.576 177.584 -0.159 0.000 1.181 96 A CA 1.787 53.792 52.037 -0.053 0.000 0.620 96 A CB -0.370 18.577 19.000 -0.090 0.000 0.819 96 A HN 0.494 nan 8.150 nan 0.000 0.442 97 K N -0.805 119.361 120.400 -0.389 0.000 2.057 97 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 97 K C 1.876 178.386 176.600 -0.150 0.000 1.049 97 K CA 1.403 57.483 56.287 -0.344 0.000 0.931 97 K CB -0.317 31.929 32.500 -0.423 0.000 0.714 97 K HN 0.405 nan 8.250 nan 0.000 0.440 98 L N 0.055 121.220 121.223 -0.097 0.000 2.083 98 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 98 L C 2.026 178.890 176.870 -0.010 0.000 1.083 98 L CA 1.631 56.444 54.840 -0.045 0.000 0.752 98 L CB -0.610 41.436 42.059 -0.021 0.000 0.899 98 L HN 0.193 nan 8.230 nan 0.000 0.433 99 Y N 0.329 120.592 120.300 -0.062 0.000 2.181 99 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 99 Y C 2.503 178.378 175.900 -0.042 0.000 1.146 99 Y CA 2.048 60.129 58.100 -0.032 0.000 1.164 99 Y CB -0.079 38.379 38.460 -0.003 0.000 0.982 99 Y HN 0.175 nan 8.280 nan 0.000 0.515 100 K N 0.112 120.557 120.400 0.076 0.000 2.063 100 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 100 K C 2.084 178.628 176.600 -0.094 0.000 1.048 100 K CA 1.860 58.143 56.287 -0.007 0.000 0.928 100 K CB -0.089 32.394 32.500 -0.028 0.000 0.713 100 K HN 0.296 nan 8.250 nan 0.000 0.442 101 K N 0.625 120.966 120.400 -0.098 0.000 2.057 101 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 101 K C 2.242 178.768 176.600 -0.123 0.000 1.050 101 K CA 1.374 57.602 56.287 -0.098 0.000 0.935 101 K CB -0.025 32.426 32.500 -0.082 0.000 0.715 101 K HN 0.208 nan 8.250 nan 0.000 0.439 102 Q N 0.566 120.267 119.800 -0.164 0.000 2.061 102 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 102 Q C 2.056 177.928 176.000 -0.213 0.000 0.984 102 Q CA 1.047 56.736 55.803 -0.189 0.000 0.846 102 Q CB -0.083 28.511 28.738 -0.241 0.000 0.902 102 Q HN 0.189 nan 8.270 nan 0.000 0.421 103 L N 1.102 122.145 121.223 -0.299 0.000 2.191 103 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 103 L C 2.203 178.996 176.870 -0.128 0.000 1.103 103 L CA 1.609 56.309 54.840 -0.234 0.000 0.769 103 L CB -0.668 41.242 42.059 -0.249 0.000 0.908 103 L HN 0.270 nan 8.230 nan 0.000 0.438 104 K N -0.733 119.598 120.400 -0.114 0.000 2.148 104 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 104 K C 2.004 178.564 176.600 -0.067 0.000 1.050 104 K CA 0.830 57.069 56.287 -0.081 0.000 0.942 104 K CB 0.285 32.741 32.500 -0.074 0.000 0.724 104 K HN 0.107 nan 8.250 nan 0.000 0.446 105 V N 1.252 121.121 119.914 -0.075 0.000 2.379 105 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 105 V C 1.934 177.994 176.094 -0.055 0.000 1.044 105 V CA 1.696 63.961 62.300 -0.060 0.000 1.036 105 V CB -0.278 31.509 31.823 -0.061 0.000 0.664 105 V HN 0.362 nan 8.190 nan 0.000 0.453 106 E N -0.142 120.018 120.200 -0.067 0.000 2.110 106 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 106 E C 2.221 178.797 176.600 -0.040 0.000 0.988 106 E CA 1.115 57.482 56.400 -0.054 0.000 0.804 106 E CB -0.107 29.557 29.700 -0.061 0.000 0.745 106 E HN 0.499 nan 8.360 nan 0.000 0.458 107 L N 0.917 122.120 121.223 -0.034 0.000 2.093 107 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 107 L C 1.880 178.739 176.870 -0.019 0.000 1.085 107 L CA 0.747 55.580 54.840 -0.011 0.000 0.755 107 L CB -0.222 41.831 42.059 -0.011 0.000 0.904 107 L HN 0.093 nan 8.230 nan 0.000 0.435 108 D N -0.071 120.312 120.400 -0.028 0.000 2.117 108 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 108 D C 2.327 178.609 176.300 -0.029 0.000 0.982 108 D CA 0.929 54.913 54.000 -0.026 0.000 0.828 108 D CB -0.096 40.688 40.800 -0.027 0.000 0.967 108 D HN 0.225 nan 8.370 nan 0.000 0.464 109 R N 0.671 121.150 120.500 -0.036 0.000 2.083 109 R HA -0.065 4.275 4.340 -0.001 0.000 0.237 109 R C 2.471 178.736 176.300 -0.059 0.000 1.137 109 R CA 1.065 57.141 56.100 -0.040 0.000 0.951 109 R CB -0.360 29.915 30.300 -0.040 0.000 0.851 109 R HN 0.047 nan 8.270 nan 0.000 0.434 110 S N 0.865 116.521 115.700 -0.073 0.000 2.359 110 S HA -0.189 4.281 4.470 -0.001 0.000 0.224 110 S C 1.824 176.372 174.600 -0.086 0.000 1.035 110 S CA 1.376 59.508 58.200 -0.112 0.000 1.018 110 S CB -0.149 62.995 63.200 -0.094 0.000 0.876 110 S HN 0.322 nan 8.310 nan 0.000 0.448 111 K N 0.929 121.302 120.400 -0.045 0.000 2.063 111 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 111 K C 2.109 178.693 176.600 -0.026 0.000 1.048 111 K CA 1.437 57.708 56.287 -0.026 0.000 0.928 111 K CB -0.099 32.395 32.500 -0.010 0.000 0.713 111 K HN 0.022 nan 8.250 nan 0.000 0.442 112 K N 0.870 121.255 120.400 -0.026 0.000 2.009 112 K HA -0.077 4.243 4.320 -0.001 0.000 0.210 112 K C 2.016 178.607 176.600 -0.015 0.000 1.049 112 K CA 1.357 57.634 56.287 -0.015 0.000 0.929 112 K CB -0.278 32.213 32.500 -0.014 0.000 0.714 112 K HN 0.117 nan 8.250 nan 0.000 0.440 113 L N 0.252 121.453 121.223 -0.036 0.000 2.043 113 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 113 L C 2.184 179.045 176.870 -0.015 0.000 1.075 113 L CA 1.354 56.174 54.840 -0.033 0.000 0.752 113 L CB -0.357 41.635 42.059 -0.112 0.000 0.891 113 L HN 0.243 nan 8.230 nan 0.000 0.432 114 I N -0.951 119.597 120.570 -0.037 0.000 2.406 114 I HA -0.213 3.956 4.170 -0.001 0.000 0.249 114 I C 2.348 178.476 176.117 0.019 0.000 1.122 114 I CA 0.931 62.225 61.300 -0.010 0.000 1.431 114 I CB -0.200 37.779 38.000 -0.035 0.000 1.087 114 I HN 0.252 nan 8.210 nan 0.000 0.424 115 E N 1.046 121.252 120.200 0.011 0.000 2.051 115 E HA -0.279 4.070 4.350 -0.001 0.000 0.192 115 E C 2.126 178.751 176.600 0.041 0.000 0.991 115 E CA 1.209 57.622 56.400 0.022 0.000 0.799 115 E CB -0.084 29.624 29.700 0.013 0.000 0.748 115 E HN 0.308 nan 8.360 nan 0.000 0.449 116 K N 0.782 121.203 120.400 0.036 0.000 2.074 116 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 116 K C 2.099 178.739 176.600 0.067 0.000 1.048 116 K CA 1.425 57.739 56.287 0.044 0.000 0.926 116 K CB -0.137 32.385 32.500 0.038 0.000 0.713 116 K HN 0.104 nan 8.250 nan 0.000 0.444 117 A N 0.983 123.853 122.820 0.083 0.000 1.930 117 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 117 A C 2.114 179.811 177.584 0.189 0.000 1.175 117 A CA 1.166 53.274 52.037 0.120 0.000 0.627 117 A CB -0.504 18.576 19.000 0.134 0.000 0.815 117 A HN 0.338 nan 8.150 nan 0.000 0.443 118 L N -0.719 120.607 121.223 0.172 0.000 2.056 118 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 118 L C 2.972 179.988 176.870 0.243 0.000 1.078 118 L CA 1.525 56.504 54.840 0.231 0.000 0.749 118 L CB -0.287 41.818 42.059 0.077 0.000 0.901 118 L HN 0.532 nan 8.230 nan 0.000 0.433 119 S N -0.461 115.320 115.700 0.135 0.000 2.368 119 S HA -0.184 4.285 4.470 -0.001 0.000 0.224 119 S C 1.566 176.216 174.600 0.082 0.000 1.029 119 S CA 1.515 59.774 58.200 0.098 0.000 0.988 119 S CB -0.149 63.087 63.200 0.060 0.000 0.838 119 S HN 0.400 nan 8.310 nan 0.000 0.462 120 D N 0.849 121.289 120.400 0.066 0.000 2.317 120 D HA 0.073 4.712 4.640 -0.001 0.000 0.211 120 D C 0.859 177.134 176.300 -0.040 0.000 0.966 120 D CA 0.685 54.696 54.000 0.018 0.000 0.876 120 D CB -0.319 40.490 40.800 0.014 0.000 0.927 120 D HN 0.543 nan 8.370 nan 0.000 0.519 121 N N -1.419 117.239 118.700 -0.070 0.000 2.171 121 N HA 0.155 4.894 4.740 -0.001 0.000 0.212 121 N C -0.431 174.632 175.510 -0.745 0.000 1.184 121 N CA -0.022 52.795 53.050 -0.388 0.000 0.888 121 N CB 0.780 38.970 38.487 -0.495 0.000 1.038 121 N HN -0.031 nan 8.380 nan 0.000 0.517 122 F N 0.000 119.955 119.950 0.009 0.000 2.286 122 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 122 F CA 0.000 58.005 58.000 0.008 0.000 1.383 122 F CB 0.000 39.005 39.000 0.008 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574