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 1eaj_1_B DATA FIRST_RESID 20 DATA SEQUENCE LSITTPEEMI EKAKGETAYL PcKFTLSPED QGPLDIEWLI SPADNQKVDQ DATA SEQUENCE VIILYSGDKI YDDYYPDLKG RVHFTSNDLK SGDASINVTN LQLSDIGTYQ DATA SEQUENCE cKVKKAPGVA NKKIHLVVLV 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.885 176.870 0.026 0.000 1.165 20 L CA 0.000 54.855 54.840 0.025 0.000 0.813 20 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 21 S N 4.386 120.123 115.700 0.061 0.000 2.538 21 S HA 0.708 5.178 4.470 -0.000 0.000 0.288 21 S C -0.907 173.747 174.600 0.090 0.000 1.108 21 S CA -0.541 57.691 58.200 0.053 0.000 0.971 21 S CB 1.406 64.632 63.200 0.043 0.000 1.041 21 S HN 0.473 nan 8.310 nan 0.000 0.483 22 I N 4.285 124.889 120.570 0.056 0.000 2.304 22 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 22 I C 1.626 177.774 176.117 0.051 0.000 1.018 22 I CA -0.313 61.030 61.300 0.072 0.000 1.260 22 I CB 1.736 39.744 38.000 0.013 0.000 1.390 22 I HN 0.897 nan 8.210 nan 0.000 0.475 23 T N -0.013 114.577 114.554 0.060 0.000 3.067 23 T HA 0.003 4.352 4.350 -0.000 0.000 0.261 23 T C 0.923 175.647 174.700 0.040 0.000 1.110 23 T CA 0.125 62.249 62.100 0.041 0.000 1.113 23 T CB -0.366 68.521 68.868 0.032 0.000 0.917 23 T HN 0.479 nan 8.240 nan 0.000 0.499 24 T N 5.390 119.972 114.554 0.047 0.000 2.916 24 T HA 0.298 4.648 4.350 -0.000 0.000 0.303 24 T C -2.183 172.539 174.700 0.038 0.000 1.025 24 T CA -0.906 61.224 62.100 0.049 0.000 1.142 24 T CB 0.976 69.876 68.868 0.053 0.000 0.947 24 T HN 0.336 nan 8.240 nan 0.000 0.544 25 P HA 0.190 nan 4.420 nan 0.000 0.276 25 P C -0.340 176.986 177.300 0.043 0.000 1.244 25 P CA -0.614 62.509 63.100 0.039 0.000 0.801 25 P CB 0.842 32.568 31.700 0.043 0.000 1.006 26 E N 1.083 121.310 120.200 0.044 0.000 2.376 26 E HA 0.049 4.399 4.350 -0.000 0.000 0.266 26 E C -0.197 176.461 176.600 0.096 0.000 1.009 26 E CA 0.036 56.471 56.400 0.060 0.000 0.902 26 E CB 0.290 30.034 29.700 0.072 0.000 0.972 26 E HN 0.476 nan 8.360 nan 0.000 0.439 27 E N 3.706 123.978 120.200 0.120 0.000 2.447 27 E HA 0.319 4.669 4.350 -0.000 0.000 0.279 27 E C -1.292 175.420 176.600 0.187 0.000 1.053 27 E CA -1.033 55.449 56.400 0.135 0.000 0.840 27 E CB 0.929 30.682 29.700 0.089 0.000 1.409 27 E HN 0.458 nan 8.360 nan 0.000 0.461 28 M N 2.267 121.959 119.600 0.153 0.000 2.167 28 M HA 0.414 4.894 4.480 -0.000 0.000 0.333 28 M C -1.655 174.701 176.300 0.092 0.000 1.030 28 M CA -0.880 54.512 55.300 0.153 0.000 0.963 28 M CB 1.063 33.732 32.600 0.115 0.000 1.589 28 M HN 0.481 nan 8.290 nan 0.000 0.431 29 I N 4.028 124.643 120.570 0.076 0.000 2.359 29 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 29 I C -0.414 175.726 176.117 0.037 0.000 0.987 29 I CA -0.095 61.230 61.300 0.042 0.000 1.225 29 I CB 1.441 39.443 38.000 0.002 0.000 1.366 29 I HN 0.773 nan 8.210 nan 0.000 0.466 30 E N 6.600 126.819 120.200 0.032 0.000 2.216 30 E HA 0.423 4.773 4.350 -0.000 0.000 0.260 30 E C -1.206 175.406 176.600 0.019 0.000 0.880 30 E CA -0.654 55.762 56.400 0.027 0.000 0.765 30 E CB 1.446 31.163 29.700 0.028 0.000 1.174 30 E HN 0.372 nan 8.360 nan 0.000 0.417 31 K N 1.295 121.703 120.400 0.013 0.000 2.466 31 K HA 0.634 4.954 4.320 -0.000 0.000 0.260 31 K C -0.898 175.707 176.600 0.009 0.000 1.011 31 K CA -0.893 55.399 56.287 0.009 0.000 0.871 31 K CB 1.863 34.364 32.500 0.003 0.000 1.404 31 K HN 0.513 nan 8.250 nan 0.000 0.450 32 A N 0.904 123.729 122.820 0.008 0.000 2.302 32 A HA 0.314 4.634 4.320 -0.000 0.000 0.285 32 A C -0.010 177.579 177.584 0.007 0.000 1.105 32 A CA -0.349 51.693 52.037 0.008 0.000 0.816 32 A CB 0.302 19.305 19.000 0.006 0.000 1.067 32 A HN 0.630 nan 8.150 nan 0.000 0.489 33 K N 0.248 120.653 120.400 0.009 0.000 2.511 33 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 33 K C 1.199 177.803 176.600 0.006 0.000 1.008 33 K CA 1.395 57.687 56.287 0.009 0.000 1.050 33 K CB -0.168 32.338 32.500 0.010 0.000 0.889 33 K HN 1.625 nan 8.250 nan 0.000 0.484 34 G N 2.661 111.464 108.800 0.006 0.000 2.241 34 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 34 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 34 G C -0.017 174.884 174.900 0.003 0.000 0.998 34 G CA 0.309 45.412 45.100 0.005 0.000 0.621 34 G HN 0.677 nan 8.290 nan 0.000 0.519 35 E N 0.237 120.438 120.200 0.002 0.000 2.385 35 E HA 0.551 4.901 4.350 -0.000 0.000 0.254 35 E C -0.192 176.407 176.600 -0.002 0.000 1.228 35 E CA -0.024 56.376 56.400 0.000 0.000 0.956 35 E CB 0.536 30.237 29.700 0.001 0.000 1.116 35 E HN 0.107 nan 8.360 nan 0.000 0.507 36 T N 0.672 115.226 114.554 -0.001 0.000 2.794 36 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 36 T C -0.694 174.005 174.700 -0.002 0.000 0.987 36 T CA -0.623 61.476 62.100 -0.002 0.000 0.993 36 T CB 1.242 70.114 68.868 0.007 0.000 0.939 36 T HN 0.471 nan 8.240 nan 0.000 0.449 37 A N 3.197 125.999 122.820 -0.029 0.000 2.274 37 A HA 0.574 4.893 4.320 -0.000 0.000 0.309 37 A C -0.981 176.589 177.584 -0.023 0.000 1.226 37 A CA -0.562 51.449 52.037 -0.043 0.000 0.853 37 A CB 0.152 19.076 19.000 -0.126 0.000 1.146 37 A HN 0.849 nan 8.150 nan 0.000 0.518 38 Y N 3.625 123.863 120.300 -0.103 0.000 2.341 38 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 38 Y C -0.858 174.980 175.900 -0.104 0.000 0.997 38 Y CA -0.806 57.237 58.100 -0.094 0.000 1.149 38 Y CB 0.773 39.207 38.460 -0.042 0.000 1.171 38 Y HN 0.517 nan 8.280 nan 0.000 0.494 39 L N 10.088 130.969 121.223 -0.571 0.000 2.295 39 L HA 0.444 4.783 4.340 -0.000 0.000 0.281 39 L C -2.420 174.162 176.870 -0.480 0.000 1.018 39 L CA -2.104 52.454 54.840 -0.471 0.000 0.841 39 L CB 1.273 42.993 42.059 -0.565 0.000 1.218 39 L HN 0.521 nan 8.230 nan 0.000 0.424 40 P HA 0.122 nan 4.420 nan 0.000 0.278 40 P C -0.818 176.552 177.300 0.117 0.000 1.238 40 P CA -0.455 62.483 63.100 -0.271 0.000 0.794 40 P CB 1.882 33.528 31.700 -0.091 0.000 0.955 41 c N 4.126 122.837 118.600 0.186 0.000 3.027 41 c HA 0.387 4.956 4.570 -0.000 0.000 0.350 41 c C -0.723 173.490 174.090 0.205 0.000 1.042 41 c CA -0.480 55.958 56.329 0.182 0.000 1.350 41 c CB -0.241 42.372 42.510 0.171 0.000 1.809 41 c HN 0.525 nan 8.230 nan 0.000 0.513 42 K N 4.225 124.713 120.400 0.146 0.000 2.203 42 K HA 0.861 5.181 4.320 -0.000 0.000 0.251 42 K C -0.795 175.886 176.600 0.134 0.000 0.944 42 K CA -0.369 55.973 56.287 0.090 0.000 0.829 42 K CB 1.865 34.379 32.500 0.022 0.000 1.125 42 K HN 0.606 nan 8.250 nan 0.000 0.430 43 F N -1.682 118.269 119.950 0.001 0.000 2.613 43 F HA 0.656 5.183 4.527 -0.000 0.000 0.314 43 F C -0.628 175.168 175.800 -0.006 0.000 1.075 43 F CA -0.941 57.053 58.000 -0.010 0.000 0.945 43 F CB 1.544 40.531 39.000 -0.022 0.000 1.310 43 F HN 0.457 nan 8.300 nan 0.000 0.467 44 T N 0.314 114.980 114.554 0.186 0.000 2.907 44 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 44 T C -1.048 173.760 174.700 0.180 0.000 1.043 44 T CA -0.862 61.298 62.100 0.101 0.000 1.003 44 T CB 1.796 70.686 68.868 0.037 0.000 1.084 44 T HN 0.825 nan 8.240 nan 0.000 0.483 45 L N 2.200 123.505 121.223 0.136 0.000 2.334 45 L HA 0.686 5.026 4.340 -0.000 0.000 0.272 45 L C 0.771 177.678 176.870 0.063 0.000 1.020 45 L CA -1.046 53.864 54.840 0.117 0.000 0.812 45 L CB 2.082 44.215 42.059 0.124 0.000 1.264 45 L HN 1.001 nan 8.230 nan 0.000 0.439 46 S N 0.522 116.251 115.700 0.047 0.000 2.687 46 S HA 0.466 4.936 4.470 -0.000 0.000 0.283 46 S C -2.107 172.508 174.600 0.026 0.000 1.170 46 S CA -1.279 56.939 58.200 0.030 0.000 1.008 46 S CB 1.533 64.746 63.200 0.022 0.000 1.026 46 S HN 0.387 nan 8.310 nan 0.000 0.541 47 P HA -0.107 nan 4.420 nan 0.000 0.219 47 P C 1.257 178.566 177.300 0.015 0.000 1.146 47 P CA 1.046 64.156 63.100 0.017 0.000 0.808 47 P CB -0.049 31.659 31.700 0.012 0.000 0.779 48 E N -0.731 119.477 120.200 0.013 0.000 2.502 48 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 48 E C -0.324 176.283 176.600 0.010 0.000 1.062 48 E CA 0.577 56.983 56.400 0.010 0.000 0.867 48 E CB -0.695 29.009 29.700 0.006 0.000 0.888 48 E HN 0.204 nan 8.360 nan 0.000 0.510 49 D N 2.343 122.752 120.400 0.016 0.000 2.551 49 D HA 0.077 4.717 4.640 -0.000 0.000 0.223 49 D C 0.324 176.637 176.300 0.023 0.000 1.144 49 D CA 0.149 54.160 54.000 0.017 0.000 1.025 49 D CB 0.655 41.471 40.800 0.027 0.000 1.085 49 D HN 0.295 nan 8.370 nan 0.000 0.506 50 Q N -0.046 119.763 119.800 0.015 0.000 2.281 50 Q HA 0.187 4.526 4.340 -0.000 0.000 0.215 50 Q C 1.272 177.281 176.000 0.014 0.000 0.867 50 Q CA -0.251 55.562 55.803 0.017 0.000 0.940 50 Q CB 1.074 29.819 28.738 0.013 0.000 1.111 50 Q HN 0.292 nan 8.270 nan 0.000 0.513 51 G N 2.341 111.147 108.800 0.009 0.000 2.588 51 G HA2 0.243 4.203 3.960 -0.000 0.000 0.278 51 G HA3 0.243 4.203 3.960 -0.000 0.000 0.278 51 G C -2.453 172.452 174.900 0.009 0.000 1.307 51 G CA -0.934 44.168 45.100 0.004 0.000 1.016 51 G HN -0.061 nan 8.290 nan 0.000 0.503 52 P HA 0.164 nan 4.420 nan 0.000 0.276 52 P C -0.338 176.967 177.300 0.008 0.000 1.230 52 P CA -0.534 62.568 63.100 0.003 0.000 0.776 52 P CB 1.319 33.007 31.700 -0.019 0.000 0.888 53 L N 3.493 124.747 121.223 0.052 0.000 2.453 53 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 53 L C -0.037 176.875 176.870 0.071 0.000 1.182 53 L CA 1.006 55.895 54.840 0.083 0.000 0.858 53 L CB -0.383 41.803 42.059 0.211 0.000 1.120 53 L HN 0.305 nan 8.230 nan 0.000 0.474 54 D N 4.994 125.416 120.400 0.036 0.000 2.863 54 D HA 0.474 5.113 4.640 -0.000 0.000 0.245 54 D C -1.251 175.079 176.300 0.051 0.000 1.211 54 D CA -0.156 53.868 54.000 0.040 0.000 0.888 54 D CB 1.187 41.977 40.800 -0.017 0.000 1.483 54 D HN 0.464 nan 8.370 nan 0.000 0.533 55 I N 2.184 122.858 120.570 0.174 0.000 2.582 55 I HA 0.405 4.574 4.170 -0.000 0.000 0.292 55 I C -0.255 176.012 176.117 0.250 0.000 1.066 55 I CA -0.704 60.685 61.300 0.147 0.000 1.053 55 I CB 2.442 40.561 38.000 0.198 0.000 1.241 55 I HN 0.231 nan 8.210 nan 0.000 0.421 56 E N 4.167 124.438 120.200 0.119 0.000 2.340 56 E HA 0.484 4.834 4.350 -0.000 0.000 0.273 56 E C -2.078 174.563 176.600 0.069 0.000 0.891 56 E CA -0.655 55.823 56.400 0.129 0.000 0.757 56 E CB 1.998 31.705 29.700 0.011 0.000 1.231 56 E HN 0.387 nan 8.360 nan 0.000 0.439 57 W N 3.464 124.757 121.300 -0.011 0.000 2.666 57 W HA 0.536 5.196 4.660 -0.000 0.000 0.334 57 W C -0.835 175.635 176.519 -0.081 0.000 1.051 57 W CA -0.410 56.920 57.345 -0.026 0.000 1.224 57 W CB 1.171 30.624 29.460 -0.011 0.000 1.405 57 W HN 0.304 nan 8.180 nan 0.000 0.513 58 L N 4.237 125.565 121.223 0.175 0.000 2.341 58 L HA 0.664 5.004 4.340 -0.000 0.000 0.267 58 L C -0.664 176.189 176.870 -0.029 0.000 1.009 58 L CA -1.249 53.606 54.840 0.024 0.000 0.819 58 L CB 2.082 44.121 42.059 -0.032 0.000 1.323 58 L HN 0.374 nan 8.230 nan 0.000 0.425 59 I N 0.387 120.863 120.570 -0.157 0.000 2.569 59 I HA 0.417 4.586 4.170 -0.000 0.000 0.296 59 I C -0.653 175.325 176.117 -0.233 0.000 1.028 59 I CA -0.074 61.007 61.300 -0.365 0.000 1.082 59 I CB 2.089 39.778 38.000 -0.519 0.000 1.264 59 I HN 0.547 nan 8.210 nan 0.000 0.429 60 S N 7.792 123.351 115.700 -0.235 0.000 2.532 60 S HA 0.439 4.909 4.470 -0.000 0.000 0.256 60 S C -2.546 171.981 174.600 -0.122 0.000 1.298 60 S CA -1.020 57.104 58.200 -0.126 0.000 1.166 60 S CB 1.067 64.225 63.200 -0.070 0.000 1.022 60 S HN 0.401 nan 8.310 nan 0.000 0.480 61 P HA 0.250 nan 4.420 nan 0.000 0.275 61 P C 0.441 177.725 177.300 -0.026 0.000 1.227 61 P CA -0.296 62.759 63.100 -0.074 0.000 0.781 61 P CB 0.692 32.356 31.700 -0.061 0.000 0.906 62 A N 3.029 125.849 122.820 0.001 0.000 2.015 62 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 62 A C 1.440 179.028 177.584 0.006 0.000 1.163 62 A CA 1.713 53.758 52.037 0.013 0.000 0.646 62 A CB -1.074 17.944 19.000 0.030 0.000 0.806 62 A HN 0.622 nan 8.150 nan 0.000 0.448 63 D N -0.545 119.857 120.400 0.003 0.000 2.349 63 D HA 0.058 4.697 4.640 -0.000 0.000 0.224 63 D C 0.137 176.435 176.300 -0.003 0.000 1.029 63 D CA 0.474 54.475 54.000 0.002 0.000 0.879 63 D CB -0.476 40.327 40.800 0.005 0.000 0.906 63 D HN 0.578 nan 8.370 nan 0.000 0.528 64 N N -1.384 117.311 118.700 -0.008 0.000 3.039 64 N HA 0.127 4.867 4.740 -0.000 0.000 0.257 64 N C -0.044 175.459 175.510 -0.011 0.000 1.497 64 N CA -0.705 52.339 53.050 -0.010 0.000 0.861 64 N CB 0.529 39.009 38.487 -0.012 0.000 1.479 64 N HN -0.273 nan 8.380 nan 0.000 0.547 65 Q N -0.454 119.340 119.800 -0.011 0.000 2.319 65 Q HA 0.229 4.569 4.340 -0.000 0.000 0.202 65 Q C -0.507 175.484 176.000 -0.015 0.000 0.896 65 Q CA 0.204 56.001 55.803 -0.011 0.000 0.942 65 Q CB 0.129 28.862 28.738 -0.008 0.000 1.083 65 Q HN 0.518 nan 8.270 nan 0.000 0.510 66 K N 1.296 121.684 120.400 -0.019 0.000 2.326 66 K HA 0.259 4.578 4.320 -0.000 0.000 0.275 66 K C 0.058 176.639 176.600 -0.032 0.000 1.018 66 K CA -0.091 56.182 56.287 -0.024 0.000 0.962 66 K CB 1.065 33.549 32.500 -0.026 0.000 0.953 66 K HN -0.092 nan 8.250 nan 0.000 0.475 67 V N -1.499 118.396 119.914 -0.032 0.000 2.962 67 V HA 0.351 4.471 4.120 -0.000 0.000 0.313 67 V C -0.766 175.302 176.094 -0.043 0.000 1.099 67 V CA -1.063 61.214 62.300 -0.039 0.000 0.971 67 V CB 1.915 33.722 31.823 -0.027 0.000 1.028 67 V HN 0.853 nan 8.190 nan 0.000 0.430 68 D N 0.663 121.030 120.400 -0.055 0.000 2.723 68 D HA -0.132 4.507 4.640 -0.000 0.000 0.236 68 D C -0.030 176.236 176.300 -0.057 0.000 1.138 68 D CA 0.970 54.937 54.000 -0.055 0.000 0.676 68 D CB -0.642 40.133 40.800 -0.043 0.000 1.069 68 D HN 0.795 nan 8.370 nan 0.000 0.430 69 Q N -0.058 119.702 119.800 -0.067 0.000 2.267 69 Q HA 0.375 4.714 4.340 -0.000 0.000 0.255 69 Q C 0.539 176.485 176.000 -0.089 0.000 0.923 69 Q CA -0.537 55.229 55.803 -0.062 0.000 0.925 69 Q CB 1.723 30.430 28.738 -0.051 0.000 1.195 69 Q HN 0.070 nan 8.270 nan 0.000 0.417 70 V N 4.989 124.824 119.914 -0.132 0.000 2.585 70 V HA -0.010 4.110 4.120 -0.000 0.000 0.296 70 V C 1.556 177.480 176.094 -0.284 0.000 1.035 70 V CA 0.505 62.642 62.300 -0.273 0.000 1.084 70 V CB 0.070 31.582 31.823 -0.518 0.000 0.953 70 V HN 0.794 nan 8.190 nan 0.000 0.483 71 I N 2.748 123.202 120.570 -0.193 0.000 4.187 71 I HA 0.560 4.730 4.170 -0.000 0.000 0.326 71 I C 0.412 176.522 176.117 -0.011 0.000 1.302 71 I CA 0.583 61.847 61.300 -0.060 0.000 1.196 71 I CB 0.742 38.734 38.000 -0.013 0.000 1.095 71 I HN 0.493 nan 8.210 nan 0.000 0.411 72 I N 1.248 121.768 120.570 -0.083 0.000 2.828 72 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 72 I C -2.388 173.819 176.117 0.150 0.000 1.459 72 I CA -0.852 60.487 61.300 0.064 0.000 1.015 72 I CB 2.768 40.644 38.000 -0.207 0.000 1.345 72 I HN 0.094 nan 8.210 nan 0.000 0.449 73 L N 6.648 128.117 121.223 0.411 0.000 2.482 73 L HA 0.533 4.873 4.340 -0.000 0.000 0.263 73 L C -2.180 175.092 176.870 0.669 0.000 0.957 73 L CA -0.334 54.791 54.840 0.474 0.000 0.836 73 L CB 1.823 44.110 42.059 0.381 0.000 1.324 73 L HN 0.523 nan 8.230 nan 0.000 0.406 74 Y N 4.030 124.599 120.300 0.448 0.000 2.334 74 Y HA 0.785 5.335 4.550 -0.000 0.000 0.336 74 Y C -0.806 175.211 175.900 0.196 0.000 0.960 74 Y CA -0.134 58.138 58.100 0.287 0.000 1.164 74 Y CB 1.540 40.040 38.460 0.066 0.000 1.155 74 Y HN 0.717 nan 8.280 nan 0.000 0.478 75 S N 3.682 119.234 115.700 -0.246 0.000 2.535 75 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 75 S C 0.049 174.513 174.600 -0.226 0.000 1.149 75 S CA -0.080 57.987 58.200 -0.222 0.000 0.888 75 S CB 0.799 63.998 63.200 -0.003 0.000 1.110 75 S HN 1.750 nan 8.310 nan 0.000 0.463 76 G N 3.327 111.988 108.800 -0.232 0.000 2.249 76 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 76 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 76 G C 0.279 175.069 174.900 -0.183 0.000 1.036 76 G CA 1.179 46.194 45.100 -0.142 0.000 0.824 76 G HN 1.538 nan 8.290 nan 0.000 0.504 77 D N -1.869 118.296 120.400 -0.392 0.000 3.012 77 D HA -0.163 4.477 4.640 -0.000 0.000 0.222 77 D C 0.533 176.773 176.300 -0.100 0.000 1.167 77 D CA 2.134 55.994 54.000 -0.233 0.000 0.854 77 D CB -0.750 40.046 40.800 -0.007 0.000 1.107 77 D HN 0.882 nan 8.370 nan 0.000 0.421 78 K N -0.108 120.163 120.400 -0.214 0.000 2.375 78 K HA 0.623 4.943 4.320 -0.000 0.000 0.249 78 K C -0.128 176.405 176.600 -0.113 0.000 0.942 78 K CA -0.953 55.240 56.287 -0.157 0.000 0.806 78 K CB 1.876 34.205 32.500 -0.285 0.000 1.227 78 K HN 0.016 nan 8.250 nan 0.000 0.430 79 I N 2.668 123.190 120.570 -0.080 0.000 2.359 79 I HA 0.263 4.432 4.170 -0.000 0.000 0.294 79 I C -1.053 174.946 176.117 -0.196 0.000 0.987 79 I CA -0.755 60.620 61.300 0.124 0.000 1.225 79 I CB 0.657 38.850 38.000 0.322 0.000 1.366 79 I HN 0.446 nan 8.210 nan 0.000 0.466 80 Y N 4.706 125.167 120.300 0.268 0.000 2.345 80 Y HA 0.229 4.779 4.550 -0.000 0.000 0.331 80 Y C 0.071 176.149 175.900 0.297 0.000 0.959 80 Y CA -0.795 57.417 58.100 0.186 0.000 1.204 80 Y CB 0.920 39.420 38.460 0.068 0.000 1.135 80 Y HN 0.629 nan 8.280 nan 0.000 0.477 81 D N -0.990 119.590 120.400 0.301 0.000 3.203 81 D HA -0.018 4.622 4.640 -0.000 0.000 0.249 81 D C 0.796 177.197 176.300 0.169 0.000 1.522 81 D CA 0.382 54.507 54.000 0.209 0.000 1.248 81 D CB -0.177 40.649 40.800 0.043 0.000 1.126 81 D HN 0.232 nan 8.370 nan 0.000 0.326 82 D N -0.687 119.774 120.400 0.102 0.000 2.309 82 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 82 D C 1.514 177.838 176.300 0.041 0.000 0.968 82 D CA 0.473 54.511 54.000 0.063 0.000 0.882 82 D CB -0.419 40.423 40.800 0.069 0.000 0.918 82 D HN 0.264 nan 8.370 nan 0.000 0.503 83 Y N 0.594 120.841 120.300 -0.089 0.000 2.193 83 Y HA -0.248 4.302 4.550 -0.000 0.000 0.285 83 Y C 0.064 175.755 175.900 -0.348 0.000 1.166 83 Y CA 1.168 59.120 58.100 -0.247 0.000 1.181 83 Y CB -0.224 38.015 38.460 -0.369 0.000 0.976 83 Y HN -0.122 nan 8.280 nan 0.000 0.520 84 Y N 1.942 122.334 120.300 0.153 0.000 2.336 84 Y HA 0.207 4.757 4.550 -0.001 0.000 0.335 84 Y C -1.135 174.752 175.900 -0.021 0.000 1.046 84 Y CA -3.109 55.027 58.100 0.059 0.000 1.198 84 Y CB 0.269 38.797 38.460 0.113 0.000 1.182 84 Y HN 0.016 nan 8.280 nan 0.000 0.502 85 P HA -0.118 nan 4.420 nan 0.000 0.219 85 P C -0.390 176.927 177.300 0.029 0.000 1.150 85 P CA 1.006 64.114 63.100 0.012 0.000 0.814 85 P CB 0.396 32.087 31.700 -0.015 0.000 0.787 86 D N 1.702 122.131 120.400 0.049 0.000 2.401 86 D HA 0.083 4.722 4.640 -0.000 0.000 0.254 86 D C 1.205 177.516 176.300 0.019 0.000 1.192 86 D CA 0.251 54.264 54.000 0.022 0.000 0.885 86 D CB 0.513 41.315 40.800 0.003 0.000 1.147 86 D HN 0.084 nan 8.370 nan 0.000 0.478 87 L N 0.687 121.914 121.223 0.008 0.000 4.232 87 L HA -0.301 4.039 4.340 -0.000 0.000 0.415 87 L C 0.856 177.711 176.870 -0.025 0.000 1.168 87 L CA 0.550 55.388 54.840 -0.004 0.000 0.966 87 L CB -1.668 40.389 42.059 -0.003 0.000 2.052 87 L HN 0.531 nan 8.230 nan 0.000 0.887 88 K N 0.785 121.181 120.400 -0.007 0.000 2.527 88 K HA 0.298 4.617 4.320 -0.000 0.000 0.278 88 K C 1.316 177.911 176.600 -0.008 0.000 0.981 88 K CA 0.468 56.749 56.287 -0.011 0.000 1.009 88 K CB 0.469 32.967 32.500 -0.003 0.000 0.895 88 K HN 0.301 nan 8.250 nan 0.000 0.493 89 G N 2.647 111.445 108.800 -0.003 0.000 2.212 89 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.266 89 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.266 89 G C 0.800 175.766 174.900 0.110 0.000 0.978 89 G CA 0.569 45.712 45.100 0.071 0.000 0.632 89 G HN 0.735 nan 8.290 nan 0.000 0.537 90 R N -1.221 119.267 120.500 -0.019 0.000 2.521 90 R HA 0.439 4.779 4.340 -0.000 0.000 0.289 90 R C 0.052 176.290 176.300 -0.103 0.000 0.936 90 R CA 0.448 56.556 56.100 0.014 0.000 1.089 90 R CB 1.587 31.892 30.300 0.008 0.000 1.348 90 R HN 0.420 nan 8.270 nan 0.000 0.536 91 V N 1.684 121.380 119.914 -0.364 0.000 2.448 91 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 91 V C -1.578 174.063 176.094 -0.755 0.000 1.025 91 V CA -0.550 61.513 62.300 -0.395 0.000 0.859 91 V CB 1.428 33.081 31.823 -0.283 0.000 0.988 91 V HN 0.258 nan 8.190 nan 0.000 0.431 92 H N 4.625 123.593 119.070 -0.171 0.000 3.012 92 H HA 0.527 5.083 4.556 -0.000 0.000 0.367 92 H C -1.060 174.171 175.328 -0.162 0.000 1.211 92 H CA -0.562 55.403 56.048 -0.139 0.000 1.139 92 H CB 1.347 31.096 29.762 -0.020 0.000 1.838 92 H HN 0.569 nan 8.280 nan 0.000 0.550 93 F N 0.910 120.936 119.950 0.126 0.000 2.563 93 F HA 0.035 4.561 4.527 -0.001 0.000 0.363 93 F C 1.949 177.802 175.800 0.089 0.000 1.123 93 F CA 0.547 58.597 58.000 0.084 0.000 1.307 93 F CB 0.826 39.880 39.000 0.089 0.000 1.115 93 F HN 0.725 nan 8.300 nan 0.000 0.592 94 T N -2.306 112.430 114.554 0.303 0.000 3.009 94 T HA 0.012 4.362 4.350 -0.000 0.000 0.258 94 T C 0.981 175.775 174.700 0.156 0.000 1.063 94 T CA 0.404 62.631 62.100 0.212 0.000 1.139 94 T CB -0.108 68.918 68.868 0.262 0.000 0.890 94 T HN 0.400 nan 8.240 nan 0.000 0.471 95 S N 0.970 116.759 115.700 0.148 0.000 2.586 95 S HA 0.296 4.766 4.470 -0.000 0.000 0.274 95 S C 0.796 175.409 174.600 0.022 0.000 1.281 95 S CA -0.827 57.409 58.200 0.060 0.000 1.035 95 S CB 0.412 63.624 63.200 0.022 0.000 0.962 95 S HN 0.329 nan 8.310 nan 0.000 0.512 96 N N 2.344 121.045 118.700 0.001 0.000 2.336 96 N HA 0.086 4.826 4.740 -0.000 0.000 0.189 96 N C -0.736 174.749 175.510 -0.042 0.000 1.113 96 N CA 0.272 53.315 53.050 -0.011 0.000 0.858 96 N CB 0.160 38.645 38.487 -0.003 0.000 0.970 96 N HN 0.570 nan 8.380 nan 0.000 0.471 97 D N 0.469 120.829 120.400 -0.067 0.000 2.517 97 D HA 0.180 4.820 4.640 -0.000 0.000 0.263 97 D C 1.065 177.284 176.300 -0.136 0.000 1.233 97 D CA -0.259 53.688 54.000 -0.088 0.000 0.849 97 D CB 0.145 40.911 40.800 -0.057 0.000 1.261 97 D HN -0.130 nan 8.370 nan 0.000 0.516 98 L N 1.052 122.128 121.223 -0.244 0.000 2.127 98 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 98 L C 2.019 178.813 176.870 -0.126 0.000 1.089 98 L CA 0.932 55.594 54.840 -0.296 0.000 0.757 98 L CB -0.206 41.418 42.059 -0.725 0.000 0.899 98 L HN 0.193 nan 8.230 nan 0.000 0.434 99 K N 0.199 120.541 120.400 -0.097 0.000 2.360 99 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 99 K C 2.109 178.692 176.600 -0.029 0.000 1.046 99 K CA 1.402 57.705 56.287 0.025 0.000 0.945 99 K CB -0.118 32.407 32.500 0.043 0.000 0.750 99 K HN 0.364 nan 8.250 nan 0.000 0.464 100 S N -0.515 115.121 115.700 -0.106 0.000 2.607 100 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 100 S C 1.278 175.685 174.600 -0.322 0.000 0.969 100 S CA 0.512 58.619 58.200 -0.156 0.000 0.927 100 S CB 0.188 63.319 63.200 -0.115 0.000 0.772 100 S HN 0.415 nan 8.310 nan 0.000 0.533 101 G N 0.380 108.827 108.800 -0.588 0.000 2.148 101 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.157 101 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.157 101 G C -0.518 173.872 174.900 -0.851 0.000 1.012 101 G CA -0.051 44.256 45.100 -1.322 0.000 0.677 101 G HN 0.559 nan 8.290 nan 0.000 0.506 102 D N 0.493 120.696 120.400 -0.328 0.000 2.454 102 D HA 0.685 5.325 4.640 -0.000 0.000 0.247 102 D C 0.818 177.195 176.300 0.129 0.000 1.129 102 D CA 0.240 54.219 54.000 -0.035 0.000 0.877 102 D CB 0.785 41.578 40.800 -0.011 0.000 1.082 102 D HN 0.417 nan 8.370 nan 0.000 0.537 103 A N 2.559 125.567 122.820 0.314 0.000 2.415 103 A HA 0.257 4.577 4.320 -0.000 0.000 0.248 103 A C 0.780 178.761 177.584 0.661 0.000 1.299 103 A CA -0.305 51.990 52.037 0.431 0.000 0.899 103 A CB 0.004 19.253 19.000 0.416 0.000 0.997 103 A HN 0.385 nan 8.150 nan 0.000 0.506 104 S N 0.423 116.383 115.700 0.434 0.000 2.579 104 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 104 S C 0.211 174.937 174.600 0.210 0.000 1.345 104 S CA 0.145 58.521 58.200 0.294 0.000 1.031 104 S CB 0.449 63.694 63.200 0.075 0.000 0.892 104 S HN 0.594 nan 8.310 nan 0.000 0.529 105 I N -0.684 119.766 120.570 -0.199 0.000 2.892 105 I HA 0.612 4.782 4.170 -0.000 0.000 0.306 105 I C -0.773 175.181 176.117 -0.271 0.000 1.078 105 I CA -1.033 60.063 61.300 -0.340 0.000 1.032 105 I CB 2.056 39.552 38.000 -0.841 0.000 1.229 105 I HN 0.408 nan 8.210 nan 0.000 0.435 106 N N 1.988 120.607 118.700 -0.135 0.000 2.362 106 N HA 0.613 5.353 4.740 -0.000 0.000 0.298 106 N C -1.422 174.015 175.510 -0.122 0.000 1.048 106 N CA -0.779 52.235 53.050 -0.060 0.000 0.858 106 N CB 2.737 41.258 38.487 0.056 0.000 1.218 106 N HN 0.349 nan 8.380 nan 0.000 0.488 107 V N 1.966 121.799 119.914 -0.135 0.000 2.350 107 V HA 0.302 4.422 4.120 -0.000 0.000 0.285 107 V C 0.400 176.469 176.094 -0.043 0.000 1.014 107 V CA -0.677 61.554 62.300 -0.114 0.000 0.831 107 V CB 0.957 32.676 31.823 -0.173 0.000 1.000 107 V HN 0.769 nan 8.190 nan 0.000 0.433 108 T N 1.255 115.811 114.554 0.003 0.000 2.918 108 T HA 0.407 4.757 4.350 -0.000 0.000 0.283 108 T C 0.517 175.224 174.700 0.012 0.000 1.001 108 T CA -0.489 61.621 62.100 0.017 0.000 1.041 108 T CB 0.803 69.697 68.868 0.043 0.000 1.028 108 T HN 0.668 nan 8.240 nan 0.000 0.511 109 N N 0.478 119.184 118.700 0.010 0.000 2.688 109 N HA -0.152 4.588 4.740 -0.000 0.000 0.258 109 N C -0.561 174.953 175.510 0.008 0.000 1.016 109 N CA 0.160 53.216 53.050 0.009 0.000 0.747 109 N CB -1.715 36.780 38.487 0.014 0.000 0.895 109 N HN 0.749 nan 8.380 nan 0.000 0.543 110 L N 0.557 121.782 121.223 0.003 0.000 2.559 110 L HA -0.060 4.280 4.340 -0.000 0.000 0.282 110 L C 1.074 177.951 176.870 0.012 0.000 1.232 110 L CA 0.658 55.501 54.840 0.004 0.000 0.885 110 L CB 0.280 42.338 42.059 -0.001 0.000 1.131 110 L HN 0.318 nan 8.230 nan 0.000 0.498 111 Q N 2.694 122.505 119.800 0.019 0.000 2.351 111 Q HA 0.336 4.675 4.340 -0.000 0.000 0.273 111 Q C 0.834 176.851 176.000 0.028 0.000 1.077 111 Q CA -0.777 55.038 55.803 0.021 0.000 0.843 111 Q CB 2.012 30.762 28.738 0.020 0.000 1.367 111 Q HN 0.580 nan 8.270 nan 0.000 0.449 112 L N 0.544 121.782 121.223 0.024 0.000 2.191 112 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 112 L C 1.985 178.875 176.870 0.033 0.000 1.103 112 L CA 1.669 56.526 54.840 0.028 0.000 0.769 112 L CB -0.533 41.538 42.059 0.021 0.000 0.908 112 L HN 0.641 nan 8.230 nan 0.000 0.438 113 S N -1.548 114.169 115.700 0.029 0.000 2.507 113 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 113 S C 1.211 175.837 174.600 0.043 0.000 0.988 113 S CA 0.882 59.098 58.200 0.028 0.000 0.944 113 S CB -0.301 62.910 63.200 0.018 0.000 0.762 113 S HN 0.392 nan 8.310 nan 0.000 0.526 114 D N 1.221 121.661 120.400 0.067 0.000 2.355 114 D HA 0.244 4.884 4.640 -0.000 0.000 0.218 114 D C 0.511 176.921 176.300 0.183 0.000 1.004 114 D CA 0.040 54.117 54.000 0.128 0.000 0.880 114 D CB -0.175 40.698 40.800 0.121 0.000 0.911 114 D HN 0.484 nan 8.370 nan 0.000 0.528 115 I N 0.858 121.499 120.570 0.118 0.000 2.710 115 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 115 I C 1.305 177.499 176.117 0.128 0.000 1.181 115 I CA 0.545 61.924 61.300 0.132 0.000 1.430 115 I CB 0.617 38.665 38.000 0.080 0.000 1.367 115 I HN 0.014 nan 8.210 nan 0.000 0.577 116 G N 3.997 112.908 108.800 0.185 0.000 2.345 116 G HA2 0.118 4.078 3.960 -0.000 0.000 0.285 116 G HA3 0.118 4.078 3.960 -0.000 0.000 0.285 116 G C -1.203 173.813 174.900 0.193 0.000 1.297 116 G CA -0.779 44.387 45.100 0.111 0.000 0.875 116 G HN 0.412 nan 8.290 nan 0.000 0.506 117 T N 0.915 115.512 114.554 0.073 0.000 2.767 117 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 117 T C -1.260 173.417 174.700 -0.038 0.000 0.973 117 T CA 0.138 62.290 62.100 0.086 0.000 0.996 117 T CB 0.761 69.674 68.868 0.075 0.000 0.927 117 T HN 0.354 nan 8.240 nan 0.000 0.456 118 Y N 2.066 122.376 120.300 0.017 0.000 2.341 118 Y HA 0.475 5.025 4.550 -0.000 0.000 0.337 118 Y C 0.479 176.463 175.900 0.139 0.000 1.014 118 Y CA -0.930 57.255 58.100 0.142 0.000 1.111 118 Y CB 1.555 40.144 38.460 0.215 0.000 1.194 118 Y HN 0.493 nan 8.280 nan 0.000 0.462 119 Q N 2.836 122.767 119.800 0.220 0.000 2.333 119 Q HA 0.466 4.806 4.340 -0.000 0.000 0.268 119 Q C -1.368 174.455 176.000 -0.295 0.000 1.007 119 Q CA -0.644 55.136 55.803 -0.038 0.000 0.810 119 Q CB 1.472 30.167 28.738 -0.071 0.000 1.264 119 Q HN 0.898 nan 8.270 nan 0.000 0.452 120 c N 4.912 123.036 118.600 -0.793 0.000 2.369 120 c HA 0.521 5.090 4.570 -0.000 0.000 0.358 120 c C -0.768 172.958 174.090 -0.606 0.000 1.274 120 c CA -0.212 55.332 56.329 -1.309 0.000 1.935 120 c CB -0.349 41.173 42.510 -1.648 0.000 2.431 120 c HN 0.790 nan 8.230 nan 0.000 0.545 121 K N 5.018 125.138 120.400 -0.468 0.000 2.463 121 K HA 0.661 4.981 4.320 -0.000 0.000 0.255 121 K C -1.359 175.092 176.600 -0.248 0.000 0.942 121 K CA -0.515 55.609 56.287 -0.273 0.000 0.814 121 K CB 2.066 34.458 32.500 -0.180 0.000 1.122 121 K HN 0.513 nan 8.250 nan 0.000 0.425 122 V N 2.973 122.733 119.914 -0.256 0.000 2.540 122 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 122 V C -0.554 175.390 176.094 -0.251 0.000 1.035 122 V CA -0.827 61.275 62.300 -0.329 0.000 0.873 122 V CB 1.773 33.256 31.823 -0.567 0.000 0.992 122 V HN 0.668 nan 8.190 nan 0.000 0.428 123 K N 3.651 123.924 120.400 -0.212 0.000 2.443 123 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 123 K C -1.145 175.383 176.600 -0.121 0.000 0.933 123 K CA -0.797 55.408 56.287 -0.138 0.000 0.792 123 K CB 1.787 34.234 32.500 -0.088 0.000 1.185 123 K HN 0.648 nan 8.250 nan 0.000 0.425 124 K N 3.256 123.604 120.400 -0.086 0.000 2.764 124 K HA 0.336 4.656 4.320 -0.000 0.000 0.239 124 K C -1.159 175.426 176.600 -0.025 0.000 1.048 124 K CA -0.499 55.763 56.287 -0.042 0.000 1.057 124 K CB 1.359 33.845 32.500 -0.023 0.000 1.251 124 K HN 0.761 nan 8.250 nan 0.000 0.524 125 A N 4.309 127.116 122.820 -0.022 0.000 2.587 125 A HA 0.115 4.435 4.320 -0.000 0.000 0.235 125 A C -1.613 175.965 177.584 -0.010 0.000 1.044 125 A CA -0.546 51.480 52.037 -0.019 0.000 0.754 125 A CB -0.069 18.921 19.000 -0.017 0.000 0.968 125 A HN 0.638 nan 8.150 nan 0.000 0.509 126 P HA 0.082 nan 4.420 nan 0.000 0.255 126 P C 0.761 178.048 177.300 -0.022 0.000 1.248 126 P CA 0.636 63.726 63.100 -0.016 0.000 0.807 126 P CB -0.020 31.673 31.700 -0.012 0.000 1.150 127 G N 0.890 109.677 108.800 -0.022 0.000 2.483 127 G HA2 0.432 4.392 3.960 -0.000 0.000 0.248 127 G HA3 0.432 4.392 3.960 -0.000 0.000 0.248 127 G C -0.360 174.510 174.900 -0.051 0.000 1.248 127 G CA -0.069 45.014 45.100 -0.029 0.000 0.838 127 G HN 0.136 nan 8.290 nan 0.000 0.566 128 V N -1.166 118.716 119.914 -0.053 0.000 2.932 128 V HA 0.953 5.072 4.120 -0.000 0.000 0.307 128 V C -0.258 175.792 176.094 -0.073 0.000 1.147 128 V CA -0.616 61.640 62.300 -0.074 0.000 0.951 128 V CB 1.249 33.034 31.823 -0.063 0.000 1.031 128 V HN 1.766 nan 8.190 nan 0.000 0.426 129 A N 3.494 126.255 122.820 -0.100 0.000 2.606 129 A HA 0.992 5.311 4.320 -0.000 0.000 0.293 129 A C -0.946 176.565 177.584 -0.121 0.000 1.082 129 A CA -0.215 51.769 52.037 -0.089 0.000 0.685 129 A CB 2.074 21.031 19.000 -0.071 0.000 1.284 129 A HN 2.002 nan 8.150 nan 0.000 0.408 130 N N 0.121 118.755 118.700 -0.109 0.000 2.416 130 N HA 0.774 5.514 4.740 -0.000 0.000 0.276 130 N C -1.224 174.211 175.510 -0.126 0.000 1.261 130 N CA -0.704 52.261 53.050 -0.142 0.000 0.790 130 N CB 2.018 40.430 38.487 -0.124 0.000 1.554 130 N HN 0.536 nan 8.380 nan 0.000 0.481 131 K N 0.267 120.566 120.400 -0.169 0.000 2.542 131 K HA 0.448 4.767 4.320 -0.000 0.000 0.259 131 K C -1.808 174.704 176.600 -0.148 0.000 0.932 131 K CA -0.526 55.684 56.287 -0.128 0.000 0.820 131 K CB 1.730 34.164 32.500 -0.110 0.000 1.345 131 K HN 0.601 nan 8.250 nan 0.000 0.432 132 K N 3.300 123.638 120.400 -0.104 0.000 2.138 132 K HA 0.562 4.882 4.320 -0.000 0.000 0.263 132 K C -0.513 175.995 176.600 -0.154 0.000 0.965 132 K CA -0.943 55.264 56.287 -0.134 0.000 0.868 132 K CB 1.157 33.550 32.500 -0.179 0.000 1.083 132 K HN 0.360 nan 8.250 nan 0.000 0.443 133 I N 2.995 123.500 120.570 -0.108 0.000 2.498 133 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 133 I C -0.220 175.811 176.117 -0.145 0.000 1.032 133 I CA -0.671 60.591 61.300 -0.064 0.000 1.073 133 I CB 1.515 39.584 38.000 0.115 0.000 1.251 133 I HN 0.548 nan 8.210 nan 0.000 0.426 134 H N 5.625 124.774 119.070 0.131 0.000 2.489 134 H HA 0.462 5.018 4.556 -0.000 0.000 0.322 134 H C -0.795 174.594 175.328 0.102 0.000 1.091 134 H CA -0.701 55.427 56.048 0.133 0.000 1.291 134 H CB 2.843 32.657 29.762 0.087 0.000 1.436 134 H HN 0.304 nan 8.280 nan 0.000 0.480 135 L N 3.940 125.304 121.223 0.235 0.000 2.356 135 L HA 0.382 4.722 4.340 -0.000 0.000 0.277 135 L C -1.141 175.805 176.870 0.128 0.000 0.996 135 L CA -0.614 54.298 54.840 0.120 0.000 0.822 135 L CB 1.558 43.629 42.059 0.020 0.000 1.256 135 L HN 0.313 nan 8.230 nan 0.000 0.413 136 V N 5.462 125.424 119.914 0.080 0.000 2.604 136 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 136 V C -0.649 175.470 176.094 0.041 0.000 1.043 136 V CA -0.694 61.644 62.300 0.063 0.000 0.888 136 V CB 2.138 33.992 31.823 0.052 0.000 0.995 136 V HN 0.515 nan 8.190 nan 0.000 0.429 137 V N 5.881 125.818 119.914 0.038 0.000 2.448 137 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 137 V C -0.241 175.867 176.094 0.023 0.000 1.025 137 V CA -0.516 61.800 62.300 0.027 0.000 0.859 137 V CB 1.699 33.539 31.823 0.028 0.000 0.988 137 V HN 0.620 nan 8.190 nan 0.000 0.431 138 L N 4.927 126.161 121.223 0.017 0.000 2.343 138 L HA 0.618 4.957 4.340 -0.000 0.000 0.275 138 L C 0.449 177.326 176.870 0.012 0.000 1.056 138 L CA -0.847 54.002 54.840 0.015 0.000 0.804 138 L CB 1.760 43.827 42.059 0.013 0.000 1.203 138 L HN 0.623 nan 8.230 nan 0.000 0.440 139 V N 0.000 119.921 119.914 0.011 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.306 62.300 0.010 0.000 1.235 139 V CB 0.000 31.828 31.823 0.009 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556