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 2wbw_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 0.000 174.608 174.600 0.013 0.000 1.055 19 S CA 0.000 58.203 58.200 0.006 0.000 1.107 19 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 20 L N 2.546 123.775 121.223 0.010 0.000 2.499 20 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 20 L C 0.121 177.002 176.870 0.019 0.000 1.195 20 L CA 0.818 55.671 54.840 0.022 0.000 0.882 20 L CB 0.478 42.534 42.059 -0.006 0.000 1.133 20 L HN 1.031 nan 8.230 nan 0.000 0.483 21 S N 4.946 120.675 115.700 0.047 0.000 2.618 21 S HA 0.727 5.197 4.470 -0.000 0.000 0.277 21 S C -0.797 173.845 174.600 0.070 0.000 1.138 21 S CA -0.969 57.253 58.200 0.036 0.000 0.844 21 S CB 1.784 64.999 63.200 0.026 0.000 1.127 21 S HN 0.470 nan 8.310 nan 0.000 0.474 22 I N 1.357 121.953 120.570 0.043 0.000 2.509 22 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 22 I C -0.149 175.990 176.117 0.037 0.000 1.020 22 I CA -0.633 60.702 61.300 0.059 0.000 1.088 22 I CB 2.417 40.429 38.000 0.019 0.000 1.267 22 I HN 0.636 nan 8.210 nan 0.000 0.430 23 T N 3.287 117.868 114.554 0.045 0.000 2.870 23 T HA 0.108 4.458 4.350 -0.000 0.000 0.300 23 T C 0.170 174.889 174.700 0.032 0.000 0.989 23 T CA 0.173 62.294 62.100 0.035 0.000 1.139 23 T CB 0.171 69.061 68.868 0.036 0.000 0.920 23 T HN 0.860 nan 8.240 nan 0.000 0.537 24 T N 4.027 118.597 114.554 0.026 0.000 3.655 24 T HA -0.087 4.262 4.350 -0.000 0.000 0.396 24 T C -1.680 173.028 174.700 0.012 0.000 0.764 24 T CA 0.077 62.192 62.100 0.025 0.000 2.058 24 T CB -1.021 67.868 68.868 0.035 0.000 1.737 24 T HN 0.538 nan 8.240 nan 0.000 0.746 25 P HA -0.005 nan 4.420 nan 0.000 0.225 25 P C 0.377 177.662 177.300 -0.024 0.000 1.148 25 P CA 1.095 64.184 63.100 -0.017 0.000 0.779 25 P CB 0.473 32.163 31.700 -0.016 0.000 0.780 26 E N 0.082 120.280 120.200 -0.003 0.000 2.199 26 E HA 0.326 4.676 4.350 -0.000 0.000 0.265 26 E C -1.118 175.495 176.600 0.022 0.000 0.882 26 E CA -0.611 55.788 56.400 -0.002 0.000 0.759 26 E CB 1.642 31.370 29.700 0.048 0.000 1.148 26 E HN -0.108 nan 8.360 nan 0.000 0.412 27 E N 4.389 124.590 120.200 0.001 0.000 2.331 27 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 27 E C -1.595 175.049 176.600 0.073 0.000 0.895 27 E CA -0.931 55.493 56.400 0.041 0.000 0.753 27 E CB 1.646 31.365 29.700 0.031 0.000 1.216 27 E HN 0.452 nan 8.360 nan 0.000 0.434 28 M N 5.183 124.850 119.600 0.111 0.000 2.238 28 M HA 0.511 4.991 4.480 -0.000 0.000 0.350 28 M C -1.807 174.543 176.300 0.084 0.000 1.138 28 M CA -0.148 55.233 55.300 0.134 0.000 1.040 28 M CB 0.903 33.581 32.600 0.129 0.000 1.639 28 M HN 0.486 nan 8.290 nan 0.000 0.451 29 I N 4.587 125.202 120.570 0.075 0.000 2.498 29 I HA 0.420 4.589 4.170 -0.000 0.000 0.290 29 I C -0.914 175.229 176.117 0.043 0.000 1.032 29 I CA -0.638 60.690 61.300 0.047 0.000 1.073 29 I CB 2.178 40.189 38.000 0.019 0.000 1.251 29 I HN 0.727 nan 8.210 nan 0.000 0.426 30 E N 6.484 126.706 120.200 0.037 0.000 2.222 30 E HA 0.695 5.045 4.350 -0.000 0.000 0.267 30 E C -1.468 175.145 176.600 0.022 0.000 0.884 30 E CA -1.086 55.333 56.400 0.031 0.000 0.764 30 E CB 2.638 32.357 29.700 0.033 0.000 1.169 30 E HN 0.211 nan 8.360 nan 0.000 0.413 31 K N 1.006 121.416 120.400 0.017 0.000 2.532 31 K HA 0.575 4.895 4.320 -0.000 0.000 0.265 31 K C -1.113 175.495 176.600 0.013 0.000 0.948 31 K CA -0.881 55.413 56.287 0.012 0.000 0.842 31 K CB 2.273 34.776 32.500 0.005 0.000 1.392 31 K HN 0.718 nan 8.250 nan 0.000 0.436 32 A N 1.442 124.269 122.820 0.012 0.000 2.322 32 A HA 0.276 4.596 4.320 -0.000 0.000 0.269 32 A C 0.119 177.710 177.584 0.012 0.000 1.094 32 A CA -0.254 51.791 52.037 0.012 0.000 0.807 32 A CB 0.274 19.281 19.000 0.010 0.000 1.047 32 A HN 0.643 nan 8.150 nan 0.000 0.487 33 K N 0.462 120.871 120.400 0.014 0.000 2.550 33 K HA 0.218 4.538 4.320 -0.000 0.000 0.280 33 K C 1.220 177.827 176.600 0.012 0.000 0.987 33 K CA 1.376 57.672 56.287 0.015 0.000 1.048 33 K CB -0.179 32.331 32.500 0.016 0.000 0.879 33 K HN 1.653 nan 8.250 nan 0.000 0.491 34 G N 2.671 111.478 108.800 0.012 0.000 2.241 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 34 G C -0.034 174.871 174.900 0.008 0.000 0.998 34 G CA 0.404 45.510 45.100 0.010 0.000 0.621 34 G HN 0.684 nan 8.290 nan 0.000 0.519 35 E N 0.169 120.374 120.200 0.007 0.000 2.359 35 E HA 0.568 4.918 4.350 -0.000 0.000 0.255 35 E C -0.248 176.355 176.600 0.005 0.000 1.191 35 E CA -0.078 56.326 56.400 0.006 0.000 0.952 35 E CB 0.586 30.289 29.700 0.005 0.000 1.152 35 E HN 0.087 nan 8.360 nan 0.000 0.496 36 T N 0.965 115.522 114.554 0.006 0.000 2.758 36 T HA 0.444 4.794 4.350 -0.000 0.000 0.285 36 T C -0.547 174.159 174.700 0.010 0.000 0.981 36 T CA -0.615 61.490 62.100 0.008 0.000 0.965 36 T CB 1.076 69.956 68.868 0.019 0.000 0.927 36 T HN 0.482 nan 8.240 nan 0.000 0.448 37 A N 3.431 126.240 122.820 -0.018 0.000 2.363 37 A HA 0.536 4.856 4.320 -0.000 0.000 0.270 37 A C -0.872 176.713 177.584 0.002 0.000 1.121 37 A CA -0.436 51.584 52.037 -0.030 0.000 0.800 37 A CB 0.095 19.026 19.000 -0.116 0.000 1.052 37 A HN 0.848 nan 8.150 nan 0.000 0.493 38 Y N 3.246 123.492 120.300 -0.090 0.000 2.342 38 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 38 Y C -0.757 175.094 175.900 -0.082 0.000 0.965 38 Y CA -0.767 57.285 58.100 -0.079 0.000 1.159 38 Y CB 0.943 39.382 38.460 -0.036 0.000 1.157 38 Y HN 0.514 nan 8.280 nan 0.000 0.486 39 L N 9.898 130.819 121.223 -0.504 0.000 2.297 39 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 39 L C -2.485 174.180 176.870 -0.342 0.000 1.040 39 L CA -2.053 52.569 54.840 -0.363 0.000 0.867 39 L CB 0.899 42.679 42.059 -0.464 0.000 1.244 39 L HN 0.522 nan 8.230 nan 0.000 0.433 40 P HA 0.089 nan 4.420 nan 0.000 0.276 40 P C -0.556 176.817 177.300 0.123 0.000 1.230 40 P CA -0.357 62.667 63.100 -0.127 0.000 0.776 40 P CB 1.076 32.795 31.700 0.033 0.000 0.888 41 c N 5.226 123.933 118.600 0.178 0.000 3.418 41 c HA 0.255 4.825 4.570 -0.000 0.000 0.238 41 c C -0.620 173.596 174.090 0.209 0.000 1.205 41 c CA -0.743 55.698 56.329 0.186 0.000 1.376 41 c CB -0.693 41.944 42.510 0.211 0.000 1.826 41 c HN 0.389 nan 8.230 nan 0.000 0.513 42 K N 3.585 124.065 120.400 0.134 0.000 2.248 42 K HA 0.528 4.847 4.320 -0.000 0.000 0.281 42 K C -0.534 176.121 176.600 0.093 0.000 1.054 42 K CA 0.009 56.333 56.287 0.061 0.000 0.903 42 K CB 1.084 33.598 32.500 0.023 0.000 1.077 42 K HN 0.665 nan 8.250 nan 0.000 0.474 43 F N -1.334 118.610 119.950 -0.010 0.000 2.561 43 F HA 0.607 5.134 4.527 -0.000 0.000 0.321 43 F C -0.305 175.484 175.800 -0.018 0.000 1.065 43 F CA -0.965 57.021 58.000 -0.023 0.000 0.934 43 F CB 1.532 40.507 39.000 -0.040 0.000 1.215 43 F HN 0.111 nan 8.300 nan 0.000 0.471 44 T N 3.860 118.518 114.554 0.175 0.000 2.812 44 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 44 T C -0.327 174.466 174.700 0.156 0.000 0.990 44 T CA -0.544 61.607 62.100 0.084 0.000 0.960 44 T CB 1.245 70.136 68.868 0.038 0.000 0.948 44 T HN 0.550 nan 8.240 nan 0.000 0.438 45 L N 2.520 123.827 121.223 0.141 0.000 2.399 45 L HA 0.610 4.950 4.340 -0.000 0.000 0.265 45 L C 0.940 177.848 176.870 0.062 0.000 1.089 45 L CA -0.770 54.144 54.840 0.123 0.000 0.802 45 L CB 1.142 43.281 42.059 0.133 0.000 1.180 45 L HN 0.707 nan 8.230 nan 0.000 0.454 46 S N -0.078 115.649 115.700 0.045 0.000 2.651 46 S HA 0.450 4.920 4.470 -0.000 0.000 0.291 46 S C -2.103 172.511 174.600 0.024 0.000 1.141 46 S CA -1.354 56.863 58.200 0.027 0.000 1.027 46 S CB 1.583 64.794 63.200 0.018 0.000 1.043 46 S HN 0.366 nan 8.310 nan 0.000 0.530 47 P HA -0.146 nan 4.420 nan 0.000 0.219 47 P C 1.188 178.496 177.300 0.014 0.000 1.146 47 P CA 1.397 64.507 63.100 0.015 0.000 0.808 47 P CB -0.134 31.572 31.700 0.011 0.000 0.779 48 E N -0.601 119.605 120.200 0.011 0.000 2.347 48 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 48 E C -0.018 176.587 176.600 0.008 0.000 1.008 48 E CA 0.493 56.898 56.400 0.008 0.000 0.852 48 E CB -0.729 28.973 29.700 0.004 0.000 0.783 48 E HN 0.168 nan 8.360 nan 0.000 0.505 49 D N 2.023 122.431 120.400 0.013 0.000 2.551 49 D HA 0.035 4.675 4.640 -0.000 0.000 0.223 49 D C -0.006 176.304 176.300 0.017 0.000 1.144 49 D CA 0.245 54.252 54.000 0.012 0.000 1.025 49 D CB 0.787 41.598 40.800 0.018 0.000 1.085 49 D HN 0.363 nan 8.370 nan 0.000 0.506 50 Q N -0.026 119.781 119.800 0.011 0.000 2.247 50 Q HA 0.206 4.546 4.340 -0.000 0.000 0.211 50 Q C 1.251 177.258 176.000 0.013 0.000 0.861 50 Q CA -0.333 55.478 55.803 0.015 0.000 0.949 50 Q CB 1.169 29.914 28.738 0.012 0.000 1.115 50 Q HN 0.280 nan 8.270 nan 0.000 0.507 51 G N 2.293 111.097 108.800 0.007 0.000 2.553 51 G HA2 0.273 4.233 3.960 -0.000 0.000 0.278 51 G HA3 0.273 4.233 3.960 -0.000 0.000 0.278 51 G C -2.497 172.409 174.900 0.010 0.000 1.349 51 G CA -0.947 44.156 45.100 0.004 0.000 1.037 51 G HN -0.060 nan 8.290 nan 0.000 0.508 52 P HA 0.216 nan 4.420 nan 0.000 0.280 52 P C -0.431 176.879 177.300 0.017 0.000 1.244 52 P CA -0.603 62.509 63.100 0.019 0.000 0.784 52 P CB 1.332 33.040 31.700 0.014 0.000 0.913 53 L N 3.375 124.625 121.223 0.046 0.000 2.410 53 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 53 L C 0.011 176.920 176.870 0.066 0.000 1.152 53 L CA 0.890 55.752 54.840 0.038 0.000 0.855 53 L CB -0.270 41.842 42.059 0.088 0.000 1.129 53 L HN 0.329 nan 8.230 nan 0.000 0.463 54 D N 5.757 126.155 120.400 -0.002 0.000 2.788 54 D HA 0.300 4.940 4.640 -0.000 0.000 0.247 54 D C -1.428 174.856 176.300 -0.027 0.000 1.236 54 D CA -0.349 53.662 54.000 0.019 0.000 0.898 54 D CB 1.278 42.066 40.800 -0.020 0.000 1.401 54 D HN 0.310 nan 8.370 nan 0.000 0.549 55 I N 2.673 123.284 120.570 0.069 0.000 2.433 55 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 55 I C 0.087 176.286 176.117 0.137 0.000 1.001 55 I CA -0.638 60.691 61.300 0.049 0.000 1.119 55 I CB 1.618 39.694 38.000 0.127 0.000 1.289 55 I HN 0.477 nan 8.210 nan 0.000 0.438 56 E N 5.499 125.704 120.200 0.008 0.000 2.246 56 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 56 E C -1.983 174.585 176.600 -0.054 0.000 0.880 56 E CA -0.545 55.870 56.400 0.025 0.000 0.762 56 E CB 1.657 31.322 29.700 -0.058 0.000 1.180 56 E HN 0.448 nan 8.360 nan 0.000 0.416 57 W N 4.445 125.742 121.300 -0.004 0.000 2.520 57 W HA 0.500 5.160 4.660 -0.000 0.000 0.323 57 W C -0.867 175.594 176.519 -0.097 0.000 1.062 57 W CA -0.416 56.907 57.345 -0.037 0.000 1.215 57 W CB 1.141 30.576 29.460 -0.041 0.000 1.340 57 W HN 0.382 nan 8.180 nan 0.000 0.516 58 L N 4.099 125.406 121.223 0.139 0.000 2.327 58 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 58 L C -0.796 176.008 176.870 -0.110 0.000 1.024 58 L CA -1.033 53.788 54.840 -0.032 0.000 0.825 58 L CB 1.927 43.935 42.059 -0.086 0.000 1.386 58 L HN 0.358 nan 8.230 nan 0.000 0.417 59 I N -0.349 120.031 120.570 -0.317 0.000 2.608 59 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 59 I C -0.674 175.216 176.117 -0.378 0.000 1.049 59 I CA -0.203 60.779 61.300 -0.531 0.000 1.063 59 I CB 2.044 39.502 38.000 -0.904 0.000 1.248 59 I HN 0.554 nan 8.210 nan 0.000 0.424 60 S N 8.148 123.665 115.700 -0.305 0.000 2.416 60 S HA 0.382 4.852 4.470 -0.000 0.000 0.287 60 S C -2.342 172.164 174.600 -0.158 0.000 1.139 60 S CA -0.933 57.161 58.200 -0.176 0.000 1.058 60 S CB 0.635 63.774 63.200 -0.100 0.000 0.967 60 S HN 0.422 nan 8.310 nan 0.000 0.495 61 P HA 0.105 nan 4.420 nan 0.000 0.268 61 P C 0.528 177.827 177.300 -0.002 0.000 1.208 61 P CA -0.169 62.924 63.100 -0.012 0.000 0.777 61 P CB 0.458 32.188 31.700 0.049 0.000 0.875 62 A N 1.700 124.534 122.820 0.024 0.000 1.972 62 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 62 A C 1.096 178.691 177.584 0.019 0.000 1.169 62 A CA 1.226 53.276 52.037 0.022 0.000 0.635 62 A CB -1.018 18.002 19.000 0.034 0.000 0.810 62 A HN 0.576 nan 8.150 nan 0.000 0.446 63 D N 0.484 120.899 120.400 0.024 0.000 2.349 63 D HA 0.025 4.665 4.640 -0.000 0.000 0.266 63 D C 0.530 176.837 176.300 0.012 0.000 1.293 63 D CA -0.056 53.955 54.000 0.019 0.000 0.926 63 D CB -0.032 40.782 40.800 0.023 0.000 1.090 63 D HN 0.172 nan 8.370 nan 0.000 0.502 64 N N 2.723 121.427 118.700 0.007 0.000 2.520 64 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 64 N C 0.833 176.344 175.510 0.002 0.000 1.068 64 N CA 0.514 53.565 53.050 0.003 0.000 0.911 64 N CB 0.260 38.748 38.487 0.002 0.000 0.961 64 N HN 0.557 nan 8.380 nan 0.000 0.446 65 Q N 0.351 120.155 119.800 0.005 0.000 2.403 65 Q HA 0.100 4.440 4.340 -0.000 0.000 0.203 65 Q C 0.329 176.332 176.000 0.007 0.000 0.932 65 Q CA 0.286 56.092 55.803 0.005 0.000 0.945 65 Q CB 0.340 29.082 28.738 0.006 0.000 1.045 65 Q HN 0.298 nan 8.270 nan 0.000 0.511 66 K N 1.050 121.455 120.400 0.009 0.000 2.206 66 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 66 K C 0.002 176.605 176.600 0.005 0.000 0.967 66 K CA -0.484 55.811 56.287 0.014 0.000 0.844 66 K CB 1.504 34.021 32.500 0.027 0.000 1.099 66 K HN -0.071 nan 8.250 nan 0.000 0.441 67 V N 0.505 120.422 119.914 0.004 0.000 3.237 67 V HA 0.124 4.244 4.120 -0.000 0.000 0.305 67 V C -0.003 176.081 176.094 -0.017 0.000 1.096 67 V CA -0.547 61.748 62.300 -0.008 0.000 1.130 67 V CB 0.486 32.305 31.823 -0.007 0.000 1.048 67 V HN 0.728 nan 8.190 nan 0.000 0.484 68 D N 1.698 122.074 120.400 -0.039 0.000 2.443 68 D HA 0.207 4.847 4.640 -0.000 0.000 0.234 68 D C 0.052 176.315 176.300 -0.061 0.000 1.172 68 D CA 0.539 54.496 54.000 -0.073 0.000 0.878 68 D CB 0.256 41.005 40.800 -0.084 0.000 1.204 68 D HN 0.677 nan 8.370 nan 0.000 0.453 69 Q N 0.434 120.171 119.800 -0.106 0.000 2.342 69 Q HA 0.398 4.738 4.340 -0.000 0.000 0.267 69 Q C -0.577 175.357 176.000 -0.109 0.000 1.038 69 Q CA -0.931 54.841 55.803 -0.052 0.000 0.832 69 Q CB 2.044 30.809 28.738 0.046 0.000 1.323 69 Q HN 0.155 nan 8.270 nan 0.000 0.448 70 V N 3.531 123.407 119.914 -0.064 0.000 2.715 70 V HA 0.079 4.199 4.120 -0.000 0.000 0.299 70 V C 1.397 177.463 176.094 -0.046 0.000 1.054 70 V CA 0.561 62.766 62.300 -0.159 0.000 1.077 70 V CB 0.366 31.921 31.823 -0.445 0.000 0.972 70 V HN 0.723 nan 8.190 nan 0.000 0.484 71 I N 3.755 124.305 120.570 -0.034 0.000 2.900 71 I HA 0.375 4.545 4.170 -0.000 0.000 0.251 71 I C 0.457 176.647 176.117 0.121 0.000 1.102 71 I CA 0.806 62.148 61.300 0.071 0.000 1.457 71 I CB 0.553 38.572 38.000 0.033 0.000 1.285 71 I HN 0.456 nan 8.210 nan 0.000 0.459 72 I N 0.463 121.080 120.570 0.078 0.000 2.842 72 I HA 0.366 4.535 4.170 -0.000 0.000 0.297 72 I C -1.964 174.308 176.117 0.258 0.000 1.380 72 I CA -0.602 60.785 61.300 0.145 0.000 1.018 72 I CB 2.452 40.381 38.000 -0.117 0.000 1.311 72 I HN -0.101 nan 8.210 nan 0.000 0.439 73 L N 5.835 127.311 121.223 0.422 0.000 2.354 73 L HA 0.505 4.845 4.340 -0.000 0.000 0.264 73 L C -1.667 175.619 176.870 0.694 0.000 1.008 73 L CA -0.870 54.257 54.840 0.478 0.000 0.819 73 L CB 2.172 44.409 42.059 0.297 0.000 1.339 73 L HN 0.516 nan 8.230 nan 0.000 0.420 74 Y N 1.379 121.912 120.300 0.388 0.000 2.326 74 Y HA 0.614 5.164 4.550 -0.000 0.000 0.331 74 Y C -0.519 175.467 175.900 0.143 0.000 0.962 74 Y CA -0.193 58.012 58.100 0.176 0.000 1.167 74 Y CB 1.866 40.205 38.460 -0.202 0.000 1.148 74 Y HN 0.547 nan 8.280 nan 0.000 0.463 75 S N 3.800 119.456 115.700 -0.072 0.000 2.566 75 S HA 0.500 4.970 4.470 -0.000 0.000 0.273 75 S C 0.037 174.602 174.600 -0.058 0.000 1.157 75 S CA -0.029 58.171 58.200 0.001 0.000 0.938 75 S CB 0.862 64.091 63.200 0.049 0.000 1.087 75 S HN 1.652 nan 8.310 nan 0.000 0.474 76 G N 3.808 112.575 108.800 -0.056 0.000 2.341 76 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.292 76 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.292 76 G C 0.210 175.029 174.900 -0.136 0.000 1.021 76 G CA 0.686 45.760 45.100 -0.044 0.000 0.905 76 G HN 1.142 nan 8.290 nan 0.000 0.508 77 D N -1.722 118.485 120.400 -0.322 0.000 2.911 77 D HA -0.172 4.468 4.640 -0.000 0.000 0.227 77 D C 0.538 176.545 176.300 -0.487 0.000 1.164 77 D CA 2.172 55.917 54.000 -0.424 0.000 0.782 77 D CB -0.430 40.340 40.800 -0.050 0.000 1.094 77 D HN 0.901 nan 8.370 nan 0.000 0.425 78 K N 0.257 120.319 120.400 -0.564 0.000 2.385 78 K HA 0.615 4.935 4.320 -0.000 0.000 0.248 78 K C -0.517 175.871 176.600 -0.354 0.000 0.955 78 K CA -0.729 55.328 56.287 -0.384 0.000 0.816 78 K CB 1.629 33.937 32.500 -0.322 0.000 1.250 78 K HN -0.096 nan 8.250 nan 0.000 0.434 79 I N 3.666 124.115 120.570 -0.201 0.000 2.353 79 I HA 0.245 4.414 4.170 -0.000 0.000 0.293 79 I C -1.060 174.995 176.117 -0.104 0.000 0.992 79 I CA -0.700 60.651 61.300 0.085 0.000 1.268 79 I CB 0.786 38.958 38.000 0.286 0.000 1.387 79 I HN 0.513 nan 8.210 nan 0.000 0.478 80 Y N 4.044 124.493 120.300 0.249 0.000 2.328 80 Y HA 0.261 4.811 4.550 -0.000 0.000 0.336 80 Y C 0.111 176.218 175.900 0.345 0.000 0.960 80 Y CA -0.823 57.430 58.100 0.255 0.000 1.134 80 Y CB 1.183 39.831 38.460 0.314 0.000 1.166 80 Y HN 0.601 nan 8.280 nan 0.000 0.464 81 D N -0.860 119.721 120.400 0.302 0.000 2.582 81 D HA 0.022 4.662 4.640 -0.000 0.000 0.246 81 D C -0.218 176.134 176.300 0.087 0.000 1.334 81 D CA -0.136 54.011 54.000 0.246 0.000 0.805 81 D CB 0.017 40.884 40.800 0.110 0.000 1.087 81 D HN 0.360 nan 8.370 nan 0.000 0.499 82 D N 0.306 120.603 120.400 -0.172 0.000 2.845 82 D HA 0.135 4.774 4.640 -0.000 0.000 0.235 82 D C -0.718 175.246 176.300 -0.559 0.000 1.158 82 D CA -0.099 53.722 54.000 -0.299 0.000 0.990 82 D CB -0.352 40.297 40.800 -0.252 0.000 1.094 82 D HN 0.130 nan 8.370 nan 0.000 0.486 83 Y N -0.093 120.253 120.300 0.077 0.000 3.171 83 Y HA 0.252 4.802 4.550 -0.000 0.000 0.271 83 Y C -0.304 175.668 175.900 0.119 0.000 1.865 83 Y CA -0.980 57.178 58.100 0.096 0.000 0.855 83 Y CB -0.569 37.957 38.460 0.109 0.000 1.298 83 Y HN -0.154 nan 8.280 nan 0.000 0.635 84 Y N 5.129 125.551 120.300 0.202 0.000 2.831 84 Y HA -0.056 4.494 4.550 -0.000 0.000 0.378 84 Y C -1.861 174.068 175.900 0.049 0.000 1.332 84 Y CA -1.899 56.255 58.100 0.089 0.000 1.693 84 Y CB 0.027 38.523 38.460 0.060 0.000 1.191 84 Y HN 0.194 nan 8.280 nan 0.000 0.516 85 P HA -0.169 nan 4.420 nan 0.000 0.216 85 P C 1.124 178.294 177.300 -0.218 0.000 1.150 85 P CA 1.774 64.770 63.100 -0.174 0.000 0.837 85 P CB 0.372 31.969 31.700 -0.172 0.000 0.786 86 D N -1.244 118.889 120.400 -0.444 0.000 2.263 86 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 86 D C 1.613 177.883 176.300 -0.051 0.000 0.971 86 D CA 0.925 54.767 54.000 -0.264 0.000 0.867 86 D CB -0.239 40.358 40.800 -0.339 0.000 0.929 86 D HN 0.242 nan 8.370 nan 0.000 0.492 87 L N -0.402 120.849 121.223 0.046 0.000 2.664 87 L HA 0.106 4.446 4.340 -0.000 0.000 0.233 87 L C 0.661 177.547 176.870 0.027 0.000 1.113 87 L CA -0.395 54.512 54.840 0.111 0.000 0.896 87 L CB 0.351 42.557 42.059 0.246 0.000 1.163 87 L HN -0.246 nan 8.230 nan 0.000 0.497 88 K N 1.184 121.589 120.400 0.009 0.000 2.491 88 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 88 K C 1.133 177.715 176.600 -0.029 0.000 1.026 88 K CA 1.155 57.435 56.287 -0.012 0.000 1.070 88 K CB 0.072 32.563 32.500 -0.016 0.000 0.887 88 K HN 0.247 nan 8.250 nan 0.000 0.481 89 G N 4.234 112.999 108.800 -0.058 0.000 2.225 89 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 89 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 89 G C 0.922 175.796 174.900 -0.043 0.000 0.988 89 G CA 0.492 45.575 45.100 -0.029 0.000 0.625 89 G HN 0.635 nan 8.290 nan 0.000 0.527 90 R N -0.568 119.871 120.500 -0.101 0.000 2.334 90 R HA 0.379 4.719 4.340 -0.000 0.000 0.212 90 R C 0.191 176.386 176.300 -0.175 0.000 0.897 90 R CA 0.467 56.533 56.100 -0.057 0.000 1.056 90 R CB 1.086 31.378 30.300 -0.013 0.000 1.046 90 R HN 0.316 nan 8.270 nan 0.000 0.513 91 V N 1.471 121.140 119.914 -0.409 0.000 2.495 91 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 91 V C -0.920 174.707 176.094 -0.778 0.000 1.031 91 V CA -0.792 61.240 62.300 -0.447 0.000 0.871 91 V CB 1.554 33.183 31.823 -0.323 0.000 0.988 91 V HN 0.230 nan 8.190 nan 0.000 0.432 92 H N 2.842 121.792 119.070 -0.200 0.000 2.996 92 H HA 0.560 5.116 4.556 -0.000 0.000 0.368 92 H C -1.021 174.192 175.328 -0.192 0.000 1.185 92 H CA -0.647 55.315 56.048 -0.144 0.000 1.160 92 H CB 1.323 31.071 29.762 -0.023 0.000 1.820 92 H HN 0.471 nan 8.280 nan 0.000 0.547 93 F N 1.133 121.153 119.950 0.116 0.000 2.572 93 F HA 0.044 4.571 4.527 -0.000 0.000 0.370 93 F C 1.834 177.695 175.800 0.102 0.000 1.103 93 F CA 0.468 58.522 58.000 0.089 0.000 1.286 93 F CB 0.867 39.945 39.000 0.130 0.000 1.105 93 F HN 0.713 nan 8.300 nan 0.000 0.583 94 T N -2.216 112.512 114.554 0.291 0.000 3.040 94 T HA 0.035 4.384 4.350 -0.000 0.000 0.252 94 T C 0.940 175.752 174.700 0.187 0.000 1.064 94 T CA 0.209 62.445 62.100 0.227 0.000 1.110 94 T CB -0.071 68.978 68.868 0.302 0.000 0.921 94 T HN 0.417 nan 8.240 nan 0.000 0.480 95 S N 2.783 118.590 115.700 0.179 0.000 2.565 95 S HA 0.211 4.681 4.470 -0.000 0.000 0.276 95 S C 1.200 175.841 174.600 0.068 0.000 1.326 95 S CA -0.580 57.681 58.200 0.102 0.000 1.045 95 S CB 0.350 63.586 63.200 0.061 0.000 0.918 95 S HN 0.558 nan 8.310 nan 0.000 0.505 96 N N 2.686 121.412 118.700 0.044 0.000 2.461 96 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 96 N C -0.472 175.046 175.510 0.013 0.000 1.134 96 N CA 0.190 53.259 53.050 0.033 0.000 0.878 96 N CB 0.059 38.562 38.487 0.027 0.000 0.972 96 N HN 0.520 nan 8.380 nan 0.000 0.456 97 D N -0.275 120.119 120.400 -0.009 0.000 3.118 97 D HA 0.085 4.725 4.640 -0.000 0.000 0.286 97 D C 0.623 176.875 176.300 -0.080 0.000 1.255 97 D CA -0.375 53.605 54.000 -0.033 0.000 0.748 97 D CB -0.139 40.645 40.800 -0.026 0.000 1.332 97 D HN 0.081 nan 8.370 nan 0.000 0.575 98 L N 1.913 123.053 121.223 -0.139 0.000 2.043 98 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 98 L C 2.207 178.982 176.870 -0.158 0.000 1.075 98 L CA 1.836 56.542 54.840 -0.224 0.000 0.752 98 L CB -0.099 41.632 42.059 -0.548 0.000 0.891 98 L HN 0.209 nan 8.230 nan 0.000 0.432 99 K N -0.602 119.713 120.400 -0.142 0.000 2.360 99 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 99 K C 1.679 178.280 176.600 0.002 0.000 1.046 99 K CA 1.399 57.689 56.287 0.004 0.000 0.945 99 K CB -0.547 31.974 32.500 0.035 0.000 0.750 99 K HN 0.474 nan 8.250 nan 0.000 0.464 100 S N -0.300 115.342 115.700 -0.096 0.000 2.603 100 S HA 0.175 4.645 4.470 -0.000 0.000 0.220 100 S C 1.194 175.585 174.600 -0.347 0.000 0.967 100 S CA 0.075 58.186 58.200 -0.148 0.000 0.920 100 S CB 0.036 63.173 63.200 -0.105 0.000 0.773 100 S HN 0.641 nan 8.310 nan 0.000 0.529 101 G N 0.356 108.750 108.800 -0.677 0.000 2.148 101 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.120 101 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.120 101 G C -0.639 173.654 174.900 -1.010 0.000 1.034 101 G CA -0.097 44.106 45.100 -1.494 0.000 0.710 101 G HN 0.524 nan 8.290 nan 0.000 0.495 102 D N 0.305 120.436 120.400 -0.447 0.000 2.389 102 D HA 0.649 5.289 4.640 -0.000 0.000 0.256 102 D C 0.717 177.098 176.300 0.135 0.000 1.239 102 D CA 0.274 54.229 54.000 -0.075 0.000 0.925 102 D CB 0.742 41.523 40.800 -0.032 0.000 1.145 102 D HN 0.443 nan 8.370 nan 0.000 0.542 103 A N 2.308 125.325 122.820 0.329 0.000 2.460 103 A HA 0.299 4.619 4.320 -0.000 0.000 0.258 103 A C 0.720 178.693 177.584 0.648 0.000 1.300 103 A CA -0.320 51.978 52.037 0.435 0.000 0.913 103 A CB -0.031 19.209 19.000 0.400 0.000 1.031 103 A HN 0.365 nan 8.150 nan 0.000 0.512 104 S N 0.496 116.430 115.700 0.389 0.000 2.573 104 S HA 0.443 4.913 4.470 -0.000 0.000 0.277 104 S C 0.226 174.876 174.600 0.085 0.000 1.346 104 S CA 0.236 58.545 58.200 0.183 0.000 1.034 104 S CB 0.384 63.489 63.200 -0.158 0.000 0.879 104 S HN 0.628 nan 8.310 nan 0.000 0.528 105 I N -0.394 119.980 120.570 -0.326 0.000 2.892 105 I HA 0.721 4.891 4.170 -0.000 0.000 0.306 105 I C -0.967 174.903 176.117 -0.412 0.000 1.078 105 I CA -1.236 59.774 61.300 -0.483 0.000 1.032 105 I CB 2.301 39.689 38.000 -1.021 0.000 1.229 105 I HN 0.559 nan 8.210 nan 0.000 0.435 106 N N 2.919 121.485 118.700 -0.223 0.000 2.362 106 N HA 0.658 5.398 4.740 -0.000 0.000 0.299 106 N C -1.435 173.979 175.510 -0.161 0.000 1.170 106 N CA -0.880 52.087 53.050 -0.137 0.000 0.825 106 N CB 2.207 40.724 38.487 0.051 0.000 1.299 106 N HN 0.532 nan 8.380 nan 0.000 0.502 107 V N 0.462 120.294 119.914 -0.137 0.000 2.443 107 V HA 0.467 4.586 4.120 -0.000 0.000 0.293 107 V C 0.169 176.240 176.094 -0.039 0.000 1.021 107 V CA -0.753 61.479 62.300 -0.113 0.000 0.848 107 V CB 0.877 32.600 31.823 -0.166 0.000 0.998 107 V HN 0.979 nan 8.190 nan 0.000 0.424 108 T N 1.220 115.776 114.554 0.003 0.000 2.899 108 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 108 T C 0.533 175.243 174.700 0.016 0.000 1.004 108 T CA -0.380 61.734 62.100 0.023 0.000 1.043 108 T CB 0.646 69.547 68.868 0.055 0.000 1.013 108 T HN 0.748 nan 8.240 nan 0.000 0.518 109 N N 0.485 119.195 118.700 0.016 0.000 2.669 109 N HA -0.153 4.587 4.740 -0.000 0.000 0.266 109 N C -0.588 174.931 175.510 0.016 0.000 1.024 109 N CA 0.178 53.237 53.050 0.015 0.000 0.766 109 N CB -1.678 36.820 38.487 0.017 0.000 0.898 109 N HN 0.729 nan 8.380 nan 0.000 0.548 110 L N 0.758 121.988 121.223 0.012 0.000 2.525 110 L HA -0.041 4.299 4.340 -0.000 0.000 0.278 110 L C 1.219 178.104 176.870 0.025 0.000 1.218 110 L CA 0.679 55.529 54.840 0.017 0.000 0.878 110 L CB 0.279 42.343 42.059 0.009 0.000 1.127 110 L HN 0.407 nan 8.230 nan 0.000 0.492 111 Q N 2.596 122.418 119.800 0.036 0.000 2.297 111 Q HA 0.335 4.674 4.340 -0.000 0.000 0.268 111 Q C 0.774 176.803 176.000 0.047 0.000 1.045 111 Q CA -0.903 54.923 55.803 0.037 0.000 0.861 111 Q CB 2.025 30.786 28.738 0.039 0.000 1.344 111 Q HN 0.544 nan 8.270 nan 0.000 0.452 112 L N 0.403 121.650 121.223 0.041 0.000 2.131 112 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 112 L C 2.129 179.034 176.870 0.058 0.000 1.092 112 L CA 1.473 56.340 54.840 0.045 0.000 0.759 112 L CB -0.504 41.575 42.059 0.034 0.000 0.903 112 L HN 0.727 nan 8.230 nan 0.000 0.435 113 S N -1.771 113.964 115.700 0.059 0.000 2.547 113 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 113 S C 1.241 175.906 174.600 0.108 0.000 0.980 113 S CA 0.708 58.951 58.200 0.071 0.000 0.941 113 S CB -0.301 62.933 63.200 0.056 0.000 0.763 113 S HN 0.386 nan 8.310 nan 0.000 0.532 114 D N 1.286 121.759 120.400 0.123 0.000 2.355 114 D HA 0.226 4.866 4.640 -0.000 0.000 0.218 114 D C 0.492 176.933 176.300 0.235 0.000 1.004 114 D CA 0.045 54.161 54.000 0.193 0.000 0.880 114 D CB -0.171 40.728 40.800 0.164 0.000 0.911 114 D HN 0.473 nan 8.370 nan 0.000 0.528 115 I N 0.918 121.583 120.570 0.158 0.000 2.752 115 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 115 I C 1.295 177.510 176.117 0.163 0.000 1.197 115 I CA 0.685 62.080 61.300 0.159 0.000 1.432 115 I CB 0.477 38.538 38.000 0.100 0.000 1.359 115 I HN -0.001 nan 8.210 nan 0.000 0.571 116 G N 3.846 112.774 108.800 0.213 0.000 2.341 116 G HA2 0.156 4.116 3.960 -0.000 0.000 0.293 116 G HA3 0.156 4.116 3.960 -0.000 0.000 0.293 116 G C -1.214 173.797 174.900 0.185 0.000 1.298 116 G CA -0.824 44.344 45.100 0.113 0.000 0.868 116 G HN 0.401 nan 8.290 nan 0.000 0.540 117 T N 1.068 115.649 114.554 0.046 0.000 2.749 117 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 117 T C -1.005 173.646 174.700 -0.082 0.000 0.970 117 T CA 0.173 62.330 62.100 0.095 0.000 0.980 117 T CB 0.572 69.516 68.868 0.126 0.000 0.924 117 T HN 0.352 nan 8.240 nan 0.000 0.456 118 Y N 1.904 122.208 120.300 0.006 0.000 2.387 118 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 118 Y C 0.565 176.504 175.900 0.064 0.000 1.067 118 Y CA -0.941 57.205 58.100 0.076 0.000 1.114 118 Y CB 1.605 40.161 38.460 0.160 0.000 1.208 118 Y HN 0.467 nan 8.280 nan 0.000 0.458 119 Q N 2.351 122.251 119.800 0.166 0.000 2.337 119 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 119 Q C -1.722 174.082 176.000 -0.327 0.000 1.043 119 Q CA -0.733 55.030 55.803 -0.067 0.000 0.794 119 Q CB 1.915 30.593 28.738 -0.099 0.000 1.281 119 Q HN 0.867 nan 8.270 nan 0.000 0.446 120 c N 4.745 122.908 118.600 -0.729 0.000 2.281 120 c HA 0.579 5.149 4.570 -0.000 0.000 0.325 120 c C -0.962 172.763 174.090 -0.607 0.000 1.282 120 c CA -0.393 55.204 56.329 -1.220 0.000 1.640 120 c CB -0.102 41.408 42.510 -1.666 0.000 2.288 120 c HN 0.788 nan 8.230 nan 0.000 0.507 121 K N 5.202 125.314 120.400 -0.480 0.000 2.307 121 K HA 0.640 4.960 4.320 -0.000 0.000 0.263 121 K C -1.173 175.253 176.600 -0.289 0.000 0.973 121 K CA -0.490 55.617 56.287 -0.300 0.000 0.846 121 K CB 1.957 34.331 32.500 -0.210 0.000 1.100 121 K HN 0.506 nan 8.250 nan 0.000 0.438 122 V N 3.739 123.480 119.914 -0.288 0.000 2.409 122 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 122 V C -0.530 175.392 176.094 -0.287 0.000 1.020 122 V CA -0.809 61.270 62.300 -0.368 0.000 0.848 122 V CB 1.383 32.874 31.823 -0.554 0.000 0.990 122 V HN 0.684 nan 8.190 nan 0.000 0.430 123 K N 3.682 123.932 120.400 -0.250 0.000 2.427 123 K HA 0.671 4.991 4.320 -0.000 0.000 0.252 123 K C -0.882 175.630 176.600 -0.147 0.000 0.931 123 K CA -0.877 55.311 56.287 -0.165 0.000 0.793 123 K CB 2.683 35.115 32.500 -0.113 0.000 1.211 123 K HN 0.520 nan 8.250 nan 0.000 0.426 124 K N 2.125 122.463 120.400 -0.104 0.000 2.790 124 K HA 0.288 4.608 4.320 -0.000 0.000 0.253 124 K C -1.194 175.385 176.600 -0.035 0.000 1.082 124 K CA -0.342 55.909 56.287 -0.059 0.000 1.067 124 K CB 1.300 33.772 32.500 -0.047 0.000 1.284 124 K HN 0.834 nan 8.250 nan 0.000 0.529 125 A N 3.958 126.760 122.820 -0.030 0.000 2.584 125 A HA 0.111 4.431 4.320 -0.000 0.000 0.239 125 A C -1.557 176.018 177.584 -0.014 0.000 1.043 125 A CA -0.520 51.503 52.037 -0.024 0.000 0.756 125 A CB -0.076 18.912 19.000 -0.020 0.000 0.963 125 A HN 0.586 nan 8.150 nan 0.000 0.511 126 P HA 0.069 nan 4.420 nan 0.000 0.249 126 P C 0.738 178.023 177.300 -0.026 0.000 1.229 126 P CA 0.643 63.732 63.100 -0.019 0.000 0.788 126 P CB -0.081 31.610 31.700 -0.014 0.000 1.072 127 G N 0.349 109.133 108.800 -0.027 0.000 2.406 127 G HA2 0.422 4.382 3.960 -0.000 0.000 0.251 127 G HA3 0.422 4.382 3.960 -0.000 0.000 0.251 127 G C -0.675 174.190 174.900 -0.059 0.000 1.271 127 G CA 0.056 45.135 45.100 -0.035 0.000 0.859 127 G HN 0.030 nan 8.290 nan 0.000 0.540 128 V N 0.573 120.451 119.914 -0.060 0.000 2.932 128 V HA 0.860 4.980 4.120 -0.000 0.000 0.307 128 V C 0.020 176.066 176.094 -0.079 0.000 1.147 128 V CA -0.486 61.766 62.300 -0.081 0.000 0.951 128 V CB 1.319 33.100 31.823 -0.070 0.000 1.031 128 V HN 1.409 nan 8.190 nan 0.000 0.426 129 A N 3.195 125.952 122.820 -0.105 0.000 2.606 129 A HA 0.942 5.262 4.320 -0.000 0.000 0.293 129 A C -1.557 175.951 177.584 -0.125 0.000 1.082 129 A CA -0.708 51.273 52.037 -0.093 0.000 0.685 129 A CB 2.055 21.015 19.000 -0.068 0.000 1.284 129 A HN 0.725 nan 8.150 nan 0.000 0.408 130 N N 0.658 119.291 118.700 -0.112 0.000 2.262 130 N HA 0.573 5.313 4.740 -0.000 0.000 0.295 130 N C -1.262 174.168 175.510 -0.132 0.000 1.161 130 N CA -0.526 52.438 53.050 -0.143 0.000 0.767 130 N CB 2.327 40.743 38.487 -0.120 0.000 1.499 130 N HN 0.742 nan 8.380 nan 0.000 0.476 131 K N 0.876 121.168 120.400 -0.179 0.000 2.464 131 K HA 0.440 4.760 4.320 -0.000 0.000 0.253 131 K C -1.348 175.160 176.600 -0.153 0.000 0.933 131 K CA -0.604 55.595 56.287 -0.146 0.000 0.801 131 K CB 1.824 34.237 32.500 -0.145 0.000 1.271 131 K HN 0.344 nan 8.250 nan 0.000 0.430 132 K N 3.863 124.190 120.400 -0.122 0.000 2.270 132 K HA 0.490 4.810 4.320 -0.000 0.000 0.255 132 K C -0.845 175.631 176.600 -0.205 0.000 0.936 132 K CA -0.700 55.497 56.287 -0.150 0.000 0.809 132 K CB 1.736 34.135 32.500 -0.168 0.000 1.131 132 K HN 0.470 nan 8.250 nan 0.000 0.427 133 I N 2.726 123.209 120.570 -0.144 0.000 2.436 133 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 133 I C -0.704 175.322 176.117 -0.152 0.000 1.010 133 I CA -0.856 60.377 61.300 -0.112 0.000 1.098 133 I CB 1.465 39.505 38.000 0.067 0.000 1.266 133 I HN 0.556 nan 8.210 nan 0.000 0.434 134 H N 5.986 125.126 119.070 0.117 0.000 2.690 134 H HA 0.378 4.934 4.556 -0.000 0.000 0.289 134 H C -0.663 174.728 175.328 0.105 0.000 1.089 134 H CA -0.642 55.476 56.048 0.117 0.000 1.299 134 H CB 1.083 30.889 29.762 0.073 0.000 1.405 134 H HN 0.311 nan 8.280 nan 0.000 0.463 135 L N 4.845 126.208 121.223 0.233 0.000 2.275 135 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 135 L C -1.015 175.935 176.870 0.134 0.000 1.046 135 L CA -0.496 54.419 54.840 0.126 0.000 0.805 135 L CB 0.948 43.019 42.059 0.020 0.000 1.193 135 L HN 0.401 nan 8.230 nan 0.000 0.426 136 V N 5.784 125.750 119.914 0.086 0.000 2.495 136 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 136 V C -0.533 175.590 176.094 0.050 0.000 1.031 136 V CA -0.689 61.654 62.300 0.072 0.000 0.871 136 V CB 1.991 33.851 31.823 0.061 0.000 0.988 136 V HN 0.515 nan 8.190 nan 0.000 0.432 137 V N 6.442 126.386 119.914 0.049 0.000 2.409 137 V HA 0.517 4.636 4.120 -0.000 0.000 0.291 137 V C -0.043 176.070 176.094 0.032 0.000 1.020 137 V CA -0.356 61.966 62.300 0.037 0.000 0.848 137 V CB 1.465 33.313 31.823 0.041 0.000 0.990 137 V HN 0.632 nan 8.190 nan 0.000 0.430 138 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 0.021 0.000 0.813 138 L CB 0.000 42.070 42.059 0.019 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502