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 2j12_1_B DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHLVVL 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.609 174.600 0.016 0.000 1.055 19 S CA 0.000 58.205 58.200 0.008 0.000 1.107 19 S CB 0.000 63.200 63.200 0.001 0.000 0.593 20 L N 2.650 123.882 121.223 0.014 0.000 2.559 20 L HA 0.459 4.799 4.340 -0.000 0.000 0.274 20 L C 0.170 177.053 176.870 0.022 0.000 1.205 20 L CA 0.984 55.841 54.840 0.027 0.000 0.907 20 L CB 0.387 42.446 42.059 0.000 0.000 1.153 20 L HN 1.048 nan 8.230 nan 0.000 0.490 21 S N 4.903 120.634 115.700 0.051 0.000 2.618 21 S HA 0.726 5.196 4.470 -0.000 0.000 0.277 21 S C -0.817 173.828 174.600 0.075 0.000 1.138 21 S CA -0.981 57.243 58.200 0.039 0.000 0.844 21 S CB 1.766 64.982 63.200 0.027 0.000 1.127 21 S HN 0.463 nan 8.310 nan 0.000 0.474 22 I N 1.330 121.928 120.570 0.047 0.000 2.509 22 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 22 I C -0.198 175.941 176.117 0.038 0.000 1.020 22 I CA -0.626 60.711 61.300 0.062 0.000 1.088 22 I CB 2.459 40.472 38.000 0.022 0.000 1.267 22 I HN 0.645 nan 8.210 nan 0.000 0.430 23 T N 3.226 117.807 114.554 0.046 0.000 2.870 23 T HA 0.115 4.465 4.350 -0.000 0.000 0.300 23 T C 0.163 174.882 174.700 0.030 0.000 0.989 23 T CA 0.136 62.256 62.100 0.034 0.000 1.139 23 T CB 0.204 69.094 68.868 0.036 0.000 0.920 23 T HN 0.854 nan 8.240 nan 0.000 0.537 24 T N 4.032 118.600 114.554 0.024 0.000 3.655 24 T HA -0.088 4.262 4.350 -0.000 0.000 0.396 24 T C -1.642 173.063 174.700 0.008 0.000 0.764 24 T CA 0.078 62.191 62.100 0.022 0.000 2.058 24 T CB -1.017 67.870 68.868 0.032 0.000 1.737 24 T HN 0.542 nan 8.240 nan 0.000 0.746 25 P HA -0.017 nan 4.420 nan 0.000 0.225 25 P C 0.378 177.659 177.300 -0.031 0.000 1.148 25 P CA 1.128 64.216 63.100 -0.021 0.000 0.779 25 P CB 0.465 32.154 31.700 -0.018 0.000 0.780 26 E N 0.018 120.211 120.200 -0.011 0.000 2.224 26 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 26 E C -1.136 175.467 176.600 0.004 0.000 0.878 26 E CA -0.628 55.763 56.400 -0.017 0.000 0.759 26 E CB 1.676 31.399 29.700 0.038 0.000 1.164 26 E HN -0.117 nan 8.360 nan 0.000 0.414 27 E N 4.525 124.708 120.200 -0.029 0.000 2.308 27 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 27 E C -1.638 174.988 176.600 0.044 0.000 0.890 27 E CA -0.805 55.607 56.400 0.019 0.000 0.754 27 E CB 1.759 31.470 29.700 0.018 0.000 1.207 27 E HN 0.517 nan 8.360 nan 0.000 0.426 28 M N 5.160 124.820 119.600 0.100 0.000 2.364 28 M HA 0.554 5.033 4.480 -0.000 0.000 0.334 28 M C -1.754 174.594 176.300 0.080 0.000 1.107 28 M CA -0.298 55.079 55.300 0.130 0.000 0.988 28 M CB 1.090 33.789 32.600 0.165 0.000 1.673 28 M HN 0.509 nan 8.290 nan 0.000 0.441 29 I N 4.053 124.666 120.570 0.072 0.000 2.533 29 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 29 I C -1.011 175.131 176.117 0.043 0.000 1.056 29 I CA -0.625 60.702 61.300 0.045 0.000 1.057 29 I CB 2.222 40.232 38.000 0.017 0.000 1.240 29 I HN 0.718 nan 8.210 nan 0.000 0.423 30 E N 6.648 126.870 120.200 0.037 0.000 2.199 30 E HA 0.697 5.047 4.350 -0.000 0.000 0.269 30 E C -1.462 175.152 176.600 0.023 0.000 0.899 30 E CA -1.047 55.372 56.400 0.032 0.000 0.772 30 E CB 2.542 32.262 29.700 0.034 0.000 1.155 30 E HN 0.207 nan 8.360 nan 0.000 0.408 31 K N 0.988 121.399 120.400 0.018 0.000 2.533 31 K HA 0.604 4.924 4.320 -0.000 0.000 0.272 31 K C -1.100 175.509 176.600 0.014 0.000 0.985 31 K CA -0.932 55.363 56.287 0.013 0.000 0.876 31 K CB 2.204 34.707 32.500 0.005 0.000 1.452 31 K HN 0.706 nan 8.250 nan 0.000 0.439 32 A N 1.207 124.034 122.820 0.012 0.000 2.316 32 A HA 0.298 4.618 4.320 -0.000 0.000 0.284 32 A C 0.079 177.671 177.584 0.013 0.000 1.115 32 A CA -0.289 51.755 52.037 0.013 0.000 0.812 32 A CB 0.288 19.294 19.000 0.011 0.000 1.064 32 A HN 0.634 nan 8.150 nan 0.000 0.489 33 K N 0.555 120.964 120.400 0.015 0.000 2.550 33 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 33 K C 1.233 177.841 176.600 0.012 0.000 0.987 33 K CA 1.420 57.716 56.287 0.015 0.000 1.048 33 K CB -0.178 32.332 32.500 0.016 0.000 0.879 33 K HN 1.664 nan 8.250 nan 0.000 0.491 34 G N 2.641 111.449 108.800 0.012 0.000 2.253 34 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 34 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 34 G C -0.050 174.855 174.900 0.009 0.000 0.998 34 G CA 0.420 45.527 45.100 0.010 0.000 0.621 34 G HN 0.691 nan 8.290 nan 0.000 0.524 35 E N 0.232 120.437 120.200 0.008 0.000 2.385 35 E HA 0.546 4.896 4.350 -0.000 0.000 0.254 35 E C -0.231 176.372 176.600 0.005 0.000 1.228 35 E CA -0.028 56.375 56.400 0.006 0.000 0.956 35 E CB 0.528 30.231 29.700 0.006 0.000 1.116 35 E HN 0.096 nan 8.360 nan 0.000 0.507 36 T N 0.912 115.470 114.554 0.007 0.000 2.758 36 T HA 0.439 4.789 4.350 -0.000 0.000 0.285 36 T C -0.536 174.169 174.700 0.010 0.000 0.981 36 T CA -0.616 61.489 62.100 0.008 0.000 0.965 36 T CB 1.107 69.986 68.868 0.019 0.000 0.927 36 T HN 0.483 nan 8.240 nan 0.000 0.448 37 A N 3.410 126.219 122.820 -0.018 0.000 2.328 37 A HA 0.546 4.866 4.320 -0.000 0.000 0.284 37 A C -0.899 176.685 177.584 -0.000 0.000 1.160 37 A CA -0.469 51.551 52.037 -0.029 0.000 0.818 37 A CB 0.113 19.046 19.000 -0.112 0.000 1.087 37 A HN 0.853 nan 8.150 nan 0.000 0.504 38 Y N 3.262 123.508 120.300 -0.089 0.000 2.353 38 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 38 Y C -0.757 175.094 175.900 -0.081 0.000 0.972 38 Y CA -0.740 57.313 58.100 -0.079 0.000 1.157 38 Y CB 0.925 39.363 38.460 -0.036 0.000 1.157 38 Y HN 0.516 nan 8.280 nan 0.000 0.495 39 L N 9.934 130.845 121.223 -0.520 0.000 2.297 39 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 39 L C -2.474 174.190 176.870 -0.344 0.000 1.040 39 L CA -2.053 52.565 54.840 -0.371 0.000 0.867 39 L CB 0.858 42.641 42.059 -0.459 0.000 1.244 39 L HN 0.526 nan 8.230 nan 0.000 0.433 40 P HA 0.089 nan 4.420 nan 0.000 0.276 40 P C -0.574 176.803 177.300 0.128 0.000 1.230 40 P CA -0.362 62.667 63.100 -0.119 0.000 0.776 40 P CB 1.074 32.797 31.700 0.038 0.000 0.888 41 c N 4.859 123.571 118.600 0.186 0.000 3.418 41 c HA 0.307 4.877 4.570 -0.000 0.000 0.238 41 c C -0.403 173.819 174.090 0.220 0.000 1.205 41 c CA -0.597 55.850 56.329 0.196 0.000 1.376 41 c CB -1.026 41.620 42.510 0.227 0.000 1.826 41 c HN 0.471 nan 8.230 nan 0.000 0.513 42 K N 3.410 123.895 120.400 0.141 0.000 2.234 42 K HA 0.623 4.943 4.320 -0.000 0.000 0.277 42 K C -0.507 176.148 176.600 0.091 0.000 1.038 42 K CA -0.129 56.198 56.287 0.068 0.000 0.888 42 K CB 1.008 33.524 32.500 0.027 0.000 1.091 42 K HN 0.634 nan 8.250 nan 0.000 0.467 43 F N -1.134 118.813 119.950 -0.006 0.000 2.561 43 F HA 0.576 5.103 4.527 -0.000 0.000 0.321 43 F C -0.424 175.366 175.800 -0.016 0.000 1.065 43 F CA -0.944 57.044 58.000 -0.020 0.000 0.934 43 F CB 1.534 40.512 39.000 -0.036 0.000 1.215 43 F HN 0.107 nan 8.300 nan 0.000 0.471 44 T N 4.230 118.884 114.554 0.167 0.000 2.809 44 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 44 T C -0.257 174.534 174.700 0.152 0.000 0.992 44 T CA -0.523 61.624 62.100 0.078 0.000 0.957 44 T CB 0.984 69.873 68.868 0.035 0.000 0.942 44 T HN 0.538 nan 8.240 nan 0.000 0.439 45 L N 2.799 124.109 121.223 0.145 0.000 2.418 45 L HA 0.578 4.918 4.340 -0.000 0.000 0.265 45 L C 0.984 177.893 176.870 0.064 0.000 1.143 45 L CA -0.637 54.280 54.840 0.128 0.000 0.809 45 L CB 0.958 43.100 42.059 0.138 0.000 1.124 45 L HN 0.689 nan 8.230 nan 0.000 0.456 46 S N 0.315 116.044 115.700 0.048 0.000 2.681 46 S HA 0.486 4.956 4.470 -0.000 0.000 0.299 46 S C -2.110 172.505 174.600 0.025 0.000 1.113 46 S CA -1.390 56.828 58.200 0.029 0.000 1.013 46 S CB 1.718 64.930 63.200 0.021 0.000 1.076 46 S HN 0.354 nan 8.310 nan 0.000 0.534 47 P HA -0.166 nan 4.420 nan 0.000 0.217 47 P C 1.238 178.546 177.300 0.014 0.000 1.148 47 P CA 1.555 64.664 63.100 0.015 0.000 0.828 47 P CB -0.119 31.588 31.700 0.011 0.000 0.783 48 E N -0.675 119.532 120.200 0.012 0.000 2.347 48 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 48 E C -0.010 176.595 176.600 0.009 0.000 1.008 48 E CA 0.529 56.934 56.400 0.008 0.000 0.852 48 E CB -0.686 29.016 29.700 0.004 0.000 0.783 48 E HN 0.184 nan 8.360 nan 0.000 0.505 49 D N 2.127 122.536 120.400 0.014 0.000 2.608 49 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 49 D C 0.315 176.626 176.300 0.019 0.000 1.123 49 D CA 0.121 54.130 54.000 0.014 0.000 1.030 49 D CB 0.818 41.631 40.800 0.022 0.000 1.093 49 D HN 0.199 nan 8.370 nan 0.000 0.497 50 Q N -0.008 119.800 119.800 0.013 0.000 2.282 50 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 50 Q C 1.183 177.192 176.000 0.014 0.000 0.878 50 Q CA -0.115 55.698 55.803 0.015 0.000 0.944 50 Q CB 0.923 29.668 28.738 0.012 0.000 1.100 50 Q HN 0.324 nan 8.270 nan 0.000 0.509 51 G N 2.500 111.305 108.800 0.008 0.000 2.553 51 G HA2 0.326 4.285 3.960 -0.000 0.000 0.278 51 G HA3 0.326 4.285 3.960 -0.000 0.000 0.278 51 G C -2.448 172.459 174.900 0.011 0.000 1.349 51 G CA -0.865 44.239 45.100 0.006 0.000 1.037 51 G HN -0.015 nan 8.290 nan 0.000 0.508 52 P HA 0.223 nan 4.420 nan 0.000 0.281 52 P C -0.393 176.918 177.300 0.019 0.000 1.252 52 P CA -0.622 62.490 63.100 0.020 0.000 0.778 52 P CB 1.271 32.980 31.700 0.014 0.000 0.895 53 L N 3.496 124.747 121.223 0.046 0.000 2.455 53 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 53 L C 0.063 176.970 176.870 0.063 0.000 1.174 53 L CA 0.975 55.838 54.840 0.039 0.000 0.869 53 L CB -0.311 41.803 42.059 0.092 0.000 1.130 53 L HN 0.339 nan 8.230 nan 0.000 0.474 54 D N 5.638 126.037 120.400 -0.002 0.000 2.855 54 D HA 0.297 4.937 4.640 -0.000 0.000 0.241 54 D C -1.448 174.838 176.300 -0.023 0.000 1.277 54 D CA -0.354 53.658 54.000 0.020 0.000 0.918 54 D CB 1.243 42.033 40.800 -0.018 0.000 1.462 54 D HN 0.293 nan 8.370 nan 0.000 0.559 55 I N 2.654 123.268 120.570 0.073 0.000 2.433 55 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 55 I C 0.103 176.308 176.117 0.146 0.000 1.001 55 I CA -0.656 60.679 61.300 0.058 0.000 1.119 55 I CB 1.565 39.651 38.000 0.144 0.000 1.289 55 I HN 0.477 nan 8.210 nan 0.000 0.438 56 E N 5.439 125.648 120.200 0.016 0.000 2.256 56 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 56 E C -1.983 174.589 176.600 -0.047 0.000 0.877 56 E CA -0.542 55.877 56.400 0.031 0.000 0.757 56 E CB 1.663 31.330 29.700 -0.054 0.000 1.183 56 E HN 0.448 nan 8.360 nan 0.000 0.418 57 W N 4.369 125.664 121.300 -0.008 0.000 2.520 57 W HA 0.508 5.168 4.660 0.000 0.000 0.323 57 W C -0.864 175.595 176.519 -0.100 0.000 1.062 57 W CA -0.401 56.919 57.345 -0.041 0.000 1.215 57 W CB 1.153 30.584 29.460 -0.048 0.000 1.340 57 W HN 0.383 nan 8.180 nan 0.000 0.516 58 L N 3.837 125.138 121.223 0.131 0.000 2.350 58 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 58 L C -0.984 175.821 176.870 -0.109 0.000 1.015 58 L CA -1.063 53.756 54.840 -0.036 0.000 0.821 58 L CB 1.560 43.566 42.059 -0.087 0.000 1.370 58 L HN 0.235 nan 8.230 nan 0.000 0.416 59 I N -0.447 119.935 120.570 -0.313 0.000 2.646 59 I HA 0.556 4.726 4.170 -0.000 0.000 0.299 59 I C -0.620 175.274 176.117 -0.371 0.000 1.036 59 I CA -0.022 60.966 61.300 -0.521 0.000 1.074 59 I CB 2.291 39.759 38.000 -0.887 0.000 1.258 59 I HN 0.488 nan 8.210 nan 0.000 0.430 60 S N 8.206 123.726 115.700 -0.300 0.000 2.411 60 S HA 0.481 4.951 4.470 -0.000 0.000 0.294 60 S C -2.407 172.100 174.600 -0.155 0.000 1.115 60 S CA -0.904 57.192 58.200 -0.173 0.000 1.071 60 S CB 0.384 63.525 63.200 -0.099 0.000 0.967 60 S HN 0.442 nan 8.310 nan 0.000 0.488 61 P HA 0.100 nan 4.420 nan 0.000 0.268 61 P C 0.543 177.842 177.300 -0.001 0.000 1.208 61 P CA -0.151 62.943 63.100 -0.010 0.000 0.777 61 P CB 0.456 32.188 31.700 0.052 0.000 0.875 62 A N 1.873 124.708 122.820 0.025 0.000 1.978 62 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 62 A C 1.109 178.705 177.584 0.019 0.000 1.170 62 A CA 1.318 53.369 52.037 0.022 0.000 0.636 62 A CB -1.068 17.953 19.000 0.035 0.000 0.810 62 A HN 0.584 nan 8.150 nan 0.000 0.448 63 D N 0.453 120.868 120.400 0.024 0.000 2.346 63 D HA 0.025 4.665 4.640 -0.000 0.000 0.267 63 D C 0.565 176.872 176.300 0.011 0.000 1.320 63 D CA -0.068 53.943 54.000 0.018 0.000 0.951 63 D CB -0.079 40.735 40.800 0.023 0.000 1.079 63 D HN 0.187 nan 8.370 nan 0.000 0.509 64 N N 2.763 121.467 118.700 0.007 0.000 2.520 64 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 64 N C 0.797 176.308 175.510 0.001 0.000 1.068 64 N CA 0.541 53.592 53.050 0.002 0.000 0.911 64 N CB 0.253 38.740 38.487 0.001 0.000 0.961 64 N HN 0.565 nan 8.380 nan 0.000 0.446 65 Q N 0.403 120.206 119.800 0.005 0.000 2.403 65 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 65 Q C 0.326 176.330 176.000 0.006 0.000 0.932 65 Q CA 0.284 56.090 55.803 0.004 0.000 0.945 65 Q CB 0.297 29.038 28.738 0.005 0.000 1.045 65 Q HN 0.302 nan 8.270 nan 0.000 0.511 66 K N 1.016 121.421 120.400 0.009 0.000 2.206 66 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 66 K C 0.026 176.629 176.600 0.005 0.000 0.967 66 K CA -0.493 55.802 56.287 0.014 0.000 0.844 66 K CB 1.501 34.018 32.500 0.028 0.000 1.099 66 K HN -0.068 nan 8.250 nan 0.000 0.441 67 V N 0.489 120.405 119.914 0.004 0.000 3.237 67 V HA 0.115 4.235 4.120 -0.000 0.000 0.305 67 V C 0.006 176.090 176.094 -0.017 0.000 1.096 67 V CA -0.512 61.783 62.300 -0.008 0.000 1.130 67 V CB 0.465 32.284 31.823 -0.006 0.000 1.048 67 V HN 0.728 nan 8.190 nan 0.000 0.484 68 D N 1.628 122.005 120.400 -0.039 0.000 2.419 68 D HA 0.219 4.858 4.640 -0.000 0.000 0.236 68 D C 0.051 176.314 176.300 -0.061 0.000 1.165 68 D CA 0.486 54.443 54.000 -0.072 0.000 0.882 68 D CB 0.276 41.026 40.800 -0.083 0.000 1.201 68 D HN 0.681 nan 8.370 nan 0.000 0.443 69 Q N 0.447 120.183 119.800 -0.107 0.000 2.342 69 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 69 Q C -0.569 175.365 176.000 -0.110 0.000 1.038 69 Q CA -0.931 54.839 55.803 -0.054 0.000 0.832 69 Q CB 2.025 30.789 28.738 0.044 0.000 1.323 69 Q HN 0.156 nan 8.270 nan 0.000 0.448 70 V N 3.528 123.403 119.914 -0.066 0.000 2.740 70 V HA -0.004 4.116 4.120 -0.000 0.000 0.303 70 V C 1.226 177.290 176.094 -0.051 0.000 1.054 70 V CA 0.282 62.484 62.300 -0.163 0.000 1.106 70 V CB 0.298 31.849 31.823 -0.454 0.000 0.957 70 V HN 0.690 nan 8.190 nan 0.000 0.486 71 I N 3.859 124.406 120.570 -0.039 0.000 2.900 71 I HA 0.410 4.580 4.170 -0.000 0.000 0.251 71 I C 0.433 176.618 176.117 0.114 0.000 1.102 71 I CA 1.221 62.562 61.300 0.068 0.000 1.457 71 I CB 0.129 38.149 38.000 0.034 0.000 1.285 71 I HN 0.498 nan 8.210 nan 0.000 0.459 72 I N 0.325 120.936 120.570 0.068 0.000 2.842 72 I HA 0.363 4.533 4.170 -0.000 0.000 0.297 72 I C -2.001 174.265 176.117 0.247 0.000 1.380 72 I CA -0.530 60.852 61.300 0.136 0.000 1.018 72 I CB 2.590 40.515 38.000 -0.124 0.000 1.311 72 I HN -0.148 nan 8.210 nan 0.000 0.439 73 L N 5.725 127.197 121.223 0.415 0.000 2.354 73 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 73 L C -1.678 175.611 176.870 0.699 0.000 1.008 73 L CA -0.868 54.259 54.840 0.478 0.000 0.819 73 L CB 2.174 44.416 42.059 0.306 0.000 1.339 73 L HN 0.515 nan 8.230 nan 0.000 0.420 74 Y N 1.441 121.978 120.300 0.395 0.000 2.326 74 Y HA 0.604 5.154 4.550 -0.000 0.000 0.331 74 Y C -0.504 175.483 175.900 0.145 0.000 0.962 74 Y CA -0.208 57.996 58.100 0.174 0.000 1.167 74 Y CB 1.847 40.186 38.460 -0.201 0.000 1.148 74 Y HN 0.539 nan 8.280 nan 0.000 0.463 75 S N 3.870 119.529 115.700 -0.069 0.000 2.566 75 S HA 0.503 4.973 4.470 -0.000 0.000 0.273 75 S C 0.060 174.630 174.600 -0.051 0.000 1.157 75 S CA -0.024 58.181 58.200 0.009 0.000 0.938 75 S CB 0.865 64.105 63.200 0.067 0.000 1.087 75 S HN 1.660 nan 8.310 nan 0.000 0.474 76 G N 3.840 112.609 108.800 -0.052 0.000 2.356 76 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.296 76 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.296 76 G C 0.230 175.045 174.900 -0.140 0.000 1.022 76 G CA 0.702 45.776 45.100 -0.045 0.000 0.961 76 G HN 1.163 nan 8.290 nan 0.000 0.510 77 D N -1.925 118.279 120.400 -0.326 0.000 2.983 77 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 77 D C 0.536 176.532 176.300 -0.507 0.000 1.174 77 D CA 2.192 55.931 54.000 -0.434 0.000 0.831 77 D CB -0.503 40.264 40.800 -0.054 0.000 1.104 77 D HN 0.921 nan 8.370 nan 0.000 0.421 78 K N 0.167 120.215 120.400 -0.587 0.000 2.375 78 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 78 K C -0.540 175.833 176.600 -0.379 0.000 0.942 78 K CA -0.700 55.347 56.287 -0.399 0.000 0.806 78 K CB 1.613 33.906 32.500 -0.346 0.000 1.227 78 K HN -0.082 nan 8.250 nan 0.000 0.430 79 I N 4.007 124.443 120.570 -0.224 0.000 2.331 79 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 79 I C -1.037 175.006 176.117 -0.123 0.000 0.998 79 I CA -0.725 60.614 61.300 0.066 0.000 1.267 79 I CB 0.816 38.982 38.000 0.276 0.000 1.386 79 I HN 0.546 nan 8.210 nan 0.000 0.476 80 Y N 4.045 124.496 120.300 0.251 0.000 2.328 80 Y HA 0.245 4.795 4.550 -0.000 0.000 0.333 80 Y C 0.130 176.241 175.900 0.351 0.000 0.958 80 Y CA -0.842 57.414 58.100 0.261 0.000 1.167 80 Y CB 1.102 39.754 38.460 0.320 0.000 1.151 80 Y HN 0.596 nan 8.280 nan 0.000 0.470 81 D N -0.985 119.602 120.400 0.312 0.000 2.540 81 D HA -0.012 4.628 4.640 -0.000 0.000 0.229 81 D C -0.329 176.030 176.300 0.100 0.000 1.250 81 D CA -0.219 53.932 54.000 0.251 0.000 0.817 81 D CB -0.077 40.790 40.800 0.112 0.000 1.060 81 D HN 0.468 nan 8.370 nan 0.000 0.508 82 D N 0.400 120.709 120.400 -0.153 0.000 2.845 82 D HA 0.068 4.708 4.640 -0.000 0.000 0.235 82 D C -0.371 175.587 176.300 -0.570 0.000 1.158 82 D CA -0.495 53.323 54.000 -0.302 0.000 0.990 82 D CB -0.464 40.182 40.800 -0.258 0.000 1.094 82 D HN 0.206 nan 8.370 nan 0.000 0.486 83 Y N -0.486 119.861 120.300 0.078 0.000 3.171 83 Y HA 0.253 4.803 4.550 -0.000 0.000 0.271 83 Y C -0.109 175.864 175.900 0.122 0.000 1.865 83 Y CA -1.386 56.773 58.100 0.098 0.000 0.855 83 Y CB -0.627 37.898 38.460 0.110 0.000 1.298 83 Y HN -0.079 nan 8.280 nan 0.000 0.635 84 Y N 5.156 125.578 120.300 0.203 0.000 2.831 84 Y HA -0.049 4.501 4.550 -0.000 0.000 0.378 84 Y C -1.853 174.077 175.900 0.050 0.000 1.332 84 Y CA -2.001 56.153 58.100 0.090 0.000 1.693 84 Y CB -0.003 38.494 38.460 0.062 0.000 1.191 84 Y HN 0.194 nan 8.280 nan 0.000 0.516 85 P HA -0.189 nan 4.420 nan 0.000 0.216 85 P C 1.156 178.326 177.300 -0.217 0.000 1.153 85 P CA 1.903 64.899 63.100 -0.175 0.000 0.858 85 P CB 0.363 31.959 31.700 -0.173 0.000 0.789 86 D N -1.319 118.816 120.400 -0.441 0.000 2.263 86 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 86 D C 1.590 177.860 176.300 -0.051 0.000 0.971 86 D CA 0.928 54.770 54.000 -0.263 0.000 0.867 86 D CB -0.296 40.301 40.800 -0.339 0.000 0.929 86 D HN 0.242 nan 8.370 nan 0.000 0.492 87 L N -0.457 120.793 121.223 0.045 0.000 2.664 87 L HA 0.112 4.452 4.340 -0.000 0.000 0.233 87 L C 0.650 177.536 176.870 0.027 0.000 1.113 87 L CA -0.416 54.490 54.840 0.109 0.000 0.896 87 L CB 0.328 42.531 42.059 0.240 0.000 1.163 87 L HN -0.245 nan 8.230 nan 0.000 0.497 88 K N 1.240 121.646 120.400 0.010 0.000 2.491 88 K HA 0.135 4.454 4.320 -0.000 0.000 0.279 88 K C 1.157 177.742 176.600 -0.025 0.000 1.026 88 K CA 1.152 57.433 56.287 -0.010 0.000 1.070 88 K CB 0.040 32.531 32.500 -0.015 0.000 0.887 88 K HN 0.252 nan 8.250 nan 0.000 0.481 89 G N 4.235 113.004 108.800 -0.051 0.000 2.234 89 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 89 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 89 G C 0.899 175.779 174.900 -0.032 0.000 0.987 89 G CA 0.517 45.605 45.100 -0.020 0.000 0.625 89 G HN 0.639 nan 8.290 nan 0.000 0.532 90 R N -0.595 119.847 120.500 -0.097 0.000 2.365 90 R HA 0.383 4.723 4.340 -0.000 0.000 0.223 90 R C 0.156 176.349 176.300 -0.179 0.000 0.899 90 R CA 0.452 56.517 56.100 -0.058 0.000 1.059 90 R CB 1.125 31.416 30.300 -0.014 0.000 1.086 90 R HN 0.316 nan 8.270 nan 0.000 0.522 91 V N 1.398 121.062 119.914 -0.416 0.000 2.495 91 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 91 V C -0.935 174.687 176.094 -0.787 0.000 1.031 91 V CA -0.815 61.212 62.300 -0.456 0.000 0.871 91 V CB 1.602 33.227 31.823 -0.330 0.000 0.988 91 V HN 0.226 nan 8.190 nan 0.000 0.432 92 H N 2.832 121.780 119.070 -0.203 0.000 2.974 92 H HA 0.559 5.115 4.556 -0.000 0.000 0.366 92 H C -1.046 174.169 175.328 -0.189 0.000 1.155 92 H CA -0.627 55.335 56.048 -0.143 0.000 1.186 92 H CB 1.381 31.129 29.762 -0.023 0.000 1.799 92 H HN 0.478 nan 8.280 nan 0.000 0.541 93 F N 1.193 121.208 119.950 0.109 0.000 2.529 93 F HA 0.042 4.569 4.527 -0.000 0.000 0.365 93 F C 1.827 177.686 175.800 0.097 0.000 1.102 93 F CA 0.420 58.468 58.000 0.080 0.000 1.271 93 F CB 0.891 39.963 39.000 0.119 0.000 1.120 93 F HN 0.706 nan 8.300 nan 0.000 0.579 94 T N -2.092 112.636 114.554 0.289 0.000 3.044 94 T HA 0.022 4.372 4.350 -0.000 0.000 0.255 94 T C 0.975 175.788 174.700 0.188 0.000 1.073 94 T CA 0.230 62.467 62.100 0.228 0.000 1.125 94 T CB -0.078 68.977 68.868 0.312 0.000 0.908 94 T HN 0.416 nan 8.240 nan 0.000 0.480 95 S N 2.787 118.595 115.700 0.179 0.000 2.565 95 S HA 0.213 4.683 4.470 -0.000 0.000 0.276 95 S C 1.183 175.821 174.600 0.065 0.000 1.326 95 S CA -0.593 57.667 58.200 0.101 0.000 1.045 95 S CB 0.347 63.583 63.200 0.059 0.000 0.918 95 S HN 0.563 nan 8.310 nan 0.000 0.505 96 N N 2.546 121.271 118.700 0.040 0.000 2.398 96 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 96 N C -0.521 174.993 175.510 0.008 0.000 1.122 96 N CA 0.129 53.196 53.050 0.028 0.000 0.866 96 N CB 0.078 38.580 38.487 0.023 0.000 0.970 96 N HN 0.514 nan 8.380 nan 0.000 0.462 97 D N -0.199 120.193 120.400 -0.014 0.000 3.118 97 D HA 0.070 4.710 4.640 -0.000 0.000 0.286 97 D C 0.616 176.866 176.300 -0.083 0.000 1.255 97 D CA -0.365 53.612 54.000 -0.038 0.000 0.748 97 D CB -0.147 40.636 40.800 -0.030 0.000 1.332 97 D HN 0.086 nan 8.370 nan 0.000 0.575 98 L N 1.897 123.034 121.223 -0.144 0.000 2.042 98 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 98 L C 2.177 178.955 176.870 -0.153 0.000 1.076 98 L CA 1.822 56.528 54.840 -0.222 0.000 0.749 98 L CB -0.096 41.638 42.059 -0.543 0.000 0.893 98 L HN 0.185 nan 8.230 nan 0.000 0.432 99 K N -0.537 119.777 120.400 -0.143 0.000 2.360 99 K HA -0.121 4.199 4.320 -0.000 0.000 0.201 99 K C 1.655 178.263 176.600 0.013 0.000 1.046 99 K CA 1.413 57.704 56.287 0.006 0.000 0.945 99 K CB -0.569 31.952 32.500 0.034 0.000 0.750 99 K HN 0.477 nan 8.250 nan 0.000 0.464 100 S N -0.400 115.245 115.700 -0.092 0.000 2.603 100 S HA 0.204 4.674 4.470 -0.000 0.000 0.220 100 S C 1.179 175.570 174.600 -0.348 0.000 0.967 100 S CA 0.009 58.123 58.200 -0.145 0.000 0.920 100 S CB 0.135 63.272 63.200 -0.105 0.000 0.773 100 S HN 0.631 nan 8.310 nan 0.000 0.529 101 G N 0.367 108.761 108.800 -0.677 0.000 2.148 101 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.120 101 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.120 101 G C -0.646 173.655 174.900 -0.999 0.000 1.034 101 G CA -0.091 44.129 45.100 -1.466 0.000 0.710 101 G HN 0.509 nan 8.290 nan 0.000 0.495 102 D N 0.339 120.482 120.400 -0.428 0.000 2.346 102 D HA 0.645 5.285 4.640 -0.000 0.000 0.255 102 D C 0.736 177.126 176.300 0.150 0.000 1.276 102 D CA 0.281 54.244 54.000 -0.061 0.000 0.941 102 D CB 0.747 41.532 40.800 -0.026 0.000 1.199 102 D HN 0.422 nan 8.370 nan 0.000 0.537 103 A N 2.250 125.280 122.820 0.349 0.000 2.415 103 A HA 0.292 4.612 4.320 -0.000 0.000 0.248 103 A C 0.737 178.717 177.584 0.660 0.000 1.299 103 A CA -0.297 52.012 52.037 0.453 0.000 0.899 103 A CB -0.030 19.221 19.000 0.418 0.000 0.997 103 A HN 0.363 nan 8.150 nan 0.000 0.506 104 S N 0.464 116.401 115.700 0.395 0.000 2.573 104 S HA 0.449 4.919 4.470 -0.000 0.000 0.277 104 S C 0.223 174.863 174.600 0.068 0.000 1.346 104 S CA 0.202 58.510 58.200 0.181 0.000 1.034 104 S CB 0.408 63.517 63.200 -0.153 0.000 0.879 104 S HN 0.618 nan 8.310 nan 0.000 0.528 105 I N -0.482 119.873 120.570 -0.358 0.000 2.892 105 I HA 0.716 4.886 4.170 -0.000 0.000 0.306 105 I C -0.930 174.933 176.117 -0.423 0.000 1.078 105 I CA -1.253 59.742 61.300 -0.508 0.000 1.032 105 I CB 2.257 39.629 38.000 -1.046 0.000 1.229 105 I HN 0.559 nan 8.210 nan 0.000 0.435 106 N N 2.852 121.416 118.700 -0.228 0.000 2.402 106 N HA 0.674 5.414 4.740 -0.000 0.000 0.294 106 N C -1.382 174.025 175.510 -0.172 0.000 1.203 106 N CA -0.887 52.077 53.050 -0.143 0.000 0.838 106 N CB 2.158 40.672 38.487 0.045 0.000 1.306 106 N HN 0.526 nan 8.380 nan 0.000 0.510 107 V N 0.310 120.139 119.914 -0.142 0.000 2.443 107 V HA 0.478 4.598 4.120 -0.000 0.000 0.293 107 V C 0.106 176.176 176.094 -0.041 0.000 1.021 107 V CA -0.755 61.475 62.300 -0.117 0.000 0.848 107 V CB 0.828 32.548 31.823 -0.171 0.000 0.998 107 V HN 0.991 nan 8.190 nan 0.000 0.424 108 T N 0.940 115.495 114.554 0.000 0.000 2.902 108 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 108 T C 0.509 175.218 174.700 0.016 0.000 0.992 108 T CA -0.265 61.848 62.100 0.022 0.000 1.015 108 T CB 0.525 69.425 68.868 0.053 0.000 1.044 108 T HN 0.822 nan 8.240 nan 0.000 0.520 109 N N 0.213 118.923 118.700 0.016 0.000 2.669 109 N HA -0.148 4.592 4.740 -0.000 0.000 0.266 109 N C -0.608 174.912 175.510 0.016 0.000 1.024 109 N CA -0.214 52.845 53.050 0.015 0.000 0.766 109 N CB -1.215 37.283 38.487 0.017 0.000 0.898 109 N HN 0.617 nan 8.380 nan 0.000 0.548 110 L N 1.086 122.316 121.223 0.012 0.000 2.559 110 L HA -0.063 4.277 4.340 -0.000 0.000 0.282 110 L C 0.941 177.826 176.870 0.025 0.000 1.232 110 L CA 0.823 55.673 54.840 0.017 0.000 0.885 110 L CB 0.390 42.454 42.059 0.010 0.000 1.131 110 L HN 0.432 nan 8.230 nan 0.000 0.498 111 Q N 2.562 122.385 119.800 0.037 0.000 2.297 111 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 111 Q C 0.776 176.804 176.000 0.047 0.000 1.045 111 Q CA -0.895 54.930 55.803 0.038 0.000 0.861 111 Q CB 2.083 30.845 28.738 0.039 0.000 1.344 111 Q HN 0.551 nan 8.270 nan 0.000 0.452 112 L N 0.472 121.720 121.223 0.040 0.000 2.127 112 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 112 L C 2.118 179.023 176.870 0.058 0.000 1.089 112 L CA 1.526 56.393 54.840 0.045 0.000 0.757 112 L CB -0.498 41.582 42.059 0.034 0.000 0.899 112 L HN 0.727 nan 8.230 nan 0.000 0.434 113 S N -1.801 113.934 115.700 0.059 0.000 2.547 113 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 113 S C 1.223 175.887 174.600 0.108 0.000 0.980 113 S CA 0.721 58.963 58.200 0.070 0.000 0.941 113 S CB -0.296 62.938 63.200 0.056 0.000 0.763 113 S HN 0.390 nan 8.310 nan 0.000 0.532 114 D N 1.269 121.743 120.400 0.123 0.000 2.355 114 D HA 0.231 4.871 4.640 -0.000 0.000 0.218 114 D C 0.448 176.888 176.300 0.233 0.000 1.004 114 D CA 0.028 54.145 54.000 0.193 0.000 0.880 114 D CB -0.171 40.728 40.800 0.165 0.000 0.911 114 D HN 0.469 nan 8.370 nan 0.000 0.528 115 I N 0.966 121.630 120.570 0.157 0.000 2.752 115 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 115 I C 1.286 177.498 176.117 0.158 0.000 1.197 115 I CA 0.670 62.063 61.300 0.155 0.000 1.432 115 I CB 0.465 38.524 38.000 0.098 0.000 1.359 115 I HN -0.007 nan 8.210 nan 0.000 0.571 116 G N 3.891 112.817 108.800 0.209 0.000 2.324 116 G HA2 0.175 4.135 3.960 -0.000 0.000 0.293 116 G HA3 0.175 4.135 3.960 -0.000 0.000 0.293 116 G C -1.236 173.777 174.900 0.188 0.000 1.297 116 G CA -0.791 44.376 45.100 0.111 0.000 0.853 116 G HN 0.385 nan 8.290 nan 0.000 0.535 117 T N 0.979 115.567 114.554 0.055 0.000 2.767 117 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 117 T C -1.075 173.589 174.700 -0.061 0.000 0.973 117 T CA 0.166 62.338 62.100 0.121 0.000 0.996 117 T CB 0.627 69.591 68.868 0.161 0.000 0.927 117 T HN 0.348 nan 8.240 nan 0.000 0.456 118 Y N 1.880 122.193 120.300 0.021 0.000 2.387 118 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 118 Y C 0.523 176.460 175.900 0.063 0.000 1.067 118 Y CA -0.955 57.196 58.100 0.085 0.000 1.114 118 Y CB 1.679 40.245 38.460 0.177 0.000 1.208 118 Y HN 0.468 nan 8.280 nan 0.000 0.458 119 Q N 2.411 122.301 119.800 0.151 0.000 2.340 119 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 119 Q C -1.707 174.076 176.000 -0.361 0.000 1.031 119 Q CA -0.724 55.028 55.803 -0.086 0.000 0.804 119 Q CB 1.844 30.518 28.738 -0.106 0.000 1.286 119 Q HN 0.862 nan 8.270 nan 0.000 0.448 120 c N 4.819 122.967 118.600 -0.754 0.000 2.281 120 c HA 0.576 5.146 4.570 -0.000 0.000 0.325 120 c C -0.980 172.744 174.090 -0.611 0.000 1.282 120 c CA -0.402 55.188 56.329 -1.233 0.000 1.640 120 c CB -0.147 41.365 42.510 -1.663 0.000 2.288 120 c HN 0.793 nan 8.230 nan 0.000 0.507 121 K N 5.277 125.387 120.400 -0.483 0.000 2.307 121 K HA 0.635 4.955 4.320 -0.000 0.000 0.263 121 K C -1.184 175.245 176.600 -0.286 0.000 0.973 121 K CA -0.496 55.611 56.287 -0.299 0.000 0.846 121 K CB 1.948 34.323 32.500 -0.209 0.000 1.100 121 K HN 0.498 nan 8.250 nan 0.000 0.438 122 V N 3.709 123.451 119.914 -0.287 0.000 2.409 122 V HA 0.361 4.480 4.120 -0.000 0.000 0.291 122 V C -0.500 175.424 176.094 -0.284 0.000 1.020 122 V CA -0.801 61.279 62.300 -0.367 0.000 0.848 122 V CB 1.349 32.841 31.823 -0.552 0.000 0.990 122 V HN 0.684 nan 8.190 nan 0.000 0.430 123 K N 3.637 123.888 120.400 -0.248 0.000 2.427 123 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 123 K C -0.880 175.635 176.600 -0.141 0.000 0.931 123 K CA -0.895 55.296 56.287 -0.161 0.000 0.793 123 K CB 2.716 35.150 32.500 -0.110 0.000 1.211 123 K HN 0.525 nan 8.250 nan 0.000 0.426 124 K N 2.097 122.439 120.400 -0.097 0.000 2.832 124 K HA 0.280 4.600 4.320 -0.000 0.000 0.243 124 K C -1.174 175.408 176.600 -0.031 0.000 1.117 124 K CA -0.321 55.934 56.287 -0.054 0.000 1.068 124 K CB 1.245 33.721 32.500 -0.040 0.000 1.286 124 K HN 0.834 nan 8.250 nan 0.000 0.553 125 A N 3.746 126.549 122.820 -0.027 0.000 2.584 125 A HA 0.093 4.413 4.320 -0.000 0.000 0.239 125 A C -1.526 176.050 177.584 -0.013 0.000 1.043 125 A CA -0.488 51.536 52.037 -0.022 0.000 0.756 125 A CB -0.082 18.906 19.000 -0.019 0.000 0.963 125 A HN 0.583 nan 8.150 nan 0.000 0.511 126 P HA 0.064 nan 4.420 nan 0.000 0.249 126 P C 0.737 178.022 177.300 -0.024 0.000 1.229 126 P CA 0.674 63.763 63.100 -0.018 0.000 0.788 126 P CB -0.105 31.587 31.700 -0.013 0.000 1.072 127 G N 0.829 109.613 108.800 -0.026 0.000 2.442 127 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 127 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 127 G C -0.371 174.495 174.900 -0.056 0.000 1.263 127 G CA -0.080 45.000 45.100 -0.032 0.000 0.846 127 G HN 0.139 nan 8.290 nan 0.000 0.555 128 V N -1.029 118.850 119.914 -0.058 0.000 2.969 128 V HA 0.956 5.076 4.120 -0.000 0.000 0.304 128 V C -0.296 175.753 176.094 -0.076 0.000 1.192 128 V CA -0.636 61.617 62.300 -0.079 0.000 0.962 128 V CB 1.214 32.995 31.823 -0.070 0.000 1.045 128 V HN 1.842 nan 8.190 nan 0.000 0.428 129 A N 2.919 125.678 122.820 -0.102 0.000 2.604 129 A HA 0.946 5.266 4.320 -0.000 0.000 0.295 129 A C -1.323 176.186 177.584 -0.124 0.000 1.067 129 A CA -0.752 51.230 52.037 -0.091 0.000 0.683 129 A CB 1.951 20.911 19.000 -0.066 0.000 1.281 129 A HN 1.036 nan 8.150 nan 0.000 0.407 130 N N 0.577 119.209 118.700 -0.113 0.000 2.525 130 N HA 0.575 5.315 4.740 -0.000 0.000 0.270 130 N C -1.312 174.117 175.510 -0.135 0.000 1.321 130 N CA -0.674 52.285 53.050 -0.151 0.000 0.797 130 N CB 2.472 40.872 38.487 -0.145 0.000 1.529 130 N HN 0.738 nan 8.380 nan 0.000 0.491 131 K N 0.726 121.016 120.400 -0.183 0.000 2.464 131 K HA 0.413 4.733 4.320 -0.000 0.000 0.253 131 K C -1.456 175.046 176.600 -0.163 0.000 0.933 131 K CA -0.607 55.588 56.287 -0.153 0.000 0.801 131 K CB 1.969 34.377 32.500 -0.153 0.000 1.271 131 K HN 0.382 nan 8.250 nan 0.000 0.430 132 K N 3.950 124.272 120.400 -0.130 0.000 2.270 132 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 132 K C -0.830 175.634 176.600 -0.226 0.000 0.936 132 K CA -0.707 55.487 56.287 -0.155 0.000 0.809 132 K CB 1.704 34.111 32.500 -0.155 0.000 1.131 132 K HN 0.475 nan 8.250 nan 0.000 0.427 133 I N 3.277 123.752 120.570 -0.158 0.000 2.436 133 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 133 I C -0.422 175.603 176.117 -0.154 0.000 1.010 133 I CA -0.916 60.302 61.300 -0.136 0.000 1.098 133 I CB 1.309 39.343 38.000 0.057 0.000 1.266 133 I HN 0.458 nan 8.210 nan 0.000 0.434 134 H N 6.599 125.738 119.070 0.116 0.000 2.690 134 H HA 0.300 4.856 4.556 -0.000 0.000 0.289 134 H C -0.658 174.733 175.328 0.105 0.000 1.089 134 H CA -0.725 55.393 56.048 0.116 0.000 1.299 134 H CB 1.494 31.299 29.762 0.073 0.000 1.405 134 H HN 0.291 nan 8.280 nan 0.000 0.463 135 L N 4.684 126.046 121.223 0.232 0.000 2.275 135 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 135 L C -0.713 176.237 176.870 0.134 0.000 1.046 135 L CA -0.475 54.440 54.840 0.124 0.000 0.805 135 L CB 1.100 43.171 42.059 0.021 0.000 1.193 135 L HN 0.259 nan 8.230 nan 0.000 0.426 136 V N 5.893 125.859 119.914 0.086 0.000 2.448 136 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 136 V C -0.474 175.650 176.094 0.050 0.000 1.025 136 V CA -0.703 61.640 62.300 0.072 0.000 0.859 136 V CB 1.884 33.743 31.823 0.061 0.000 0.988 136 V HN 0.519 nan 8.190 nan 0.000 0.431 137 V N 6.497 126.441 119.914 0.050 0.000 2.417 137 V HA 0.517 4.637 4.120 -0.000 0.000 0.291 137 V C -0.006 176.107 176.094 0.033 0.000 1.024 137 V CA -0.369 61.954 62.300 0.037 0.000 0.861 137 V CB 1.478 33.327 31.823 0.042 0.000 0.985 137 V HN 0.637 nan 8.190 nan 0.000 0.436 138 L N 0.000 121.238 121.223 0.025 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.853 54.840 0.022 0.000 0.813 138 L CB 0.000 42.071 42.059 0.019 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502