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 3lte_1_Q DATA FIRST_RESID 69 DATA SEQUENCE RILVVDDDQA MAAAIERVLK RDHWQVEIAH NGFDAGIKLS TFEPAIMTLD DATA SEQUENCE LSMPKLDGLD VIRSLRQNKV ANQPKILVVS GLDKAKLQQA VTEGADDYLE DATA SEQUENCE KPFDNDALLD RIHDLVN 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 69 R HA 0.000 nan 4.340 nan 0.000 0.208 69 R C 0.000 176.436 176.300 0.226 0.000 0.893 69 R CA 0.000 56.200 56.100 0.166 0.000 0.921 69 R CB 0.000 30.121 30.300 -0.298 0.000 0.687 70 I N 3.322 124.095 120.570 0.338 0.000 2.499 70 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 70 I C -1.683 174.602 176.117 0.280 0.000 1.048 70 I CA -0.919 60.466 61.300 0.142 0.000 1.062 70 I CB 1.664 39.553 38.000 -0.185 0.000 1.238 70 I HN 0.514 nan 8.210 nan 0.000 0.426 71 L N 8.817 130.147 121.223 0.177 0.000 2.272 71 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 71 L C -1.129 175.739 176.870 -0.004 0.000 1.032 71 L CA -0.305 54.610 54.840 0.125 0.000 0.810 71 L CB 1.385 43.531 42.059 0.144 0.000 1.205 71 L HN 0.426 nan 8.230 nan 0.000 0.422 72 V N 6.301 126.187 119.914 -0.047 0.000 2.350 72 V HA 0.401 4.521 4.120 -0.000 0.000 0.276 72 V C -0.231 175.809 176.094 -0.089 0.000 1.028 72 V CA -0.655 61.602 62.300 -0.072 0.000 0.860 72 V CB 1.471 33.248 31.823 -0.076 0.000 0.990 72 V HN 0.495 nan 8.190 nan 0.000 0.453 73 V N 4.335 124.212 119.914 -0.063 0.000 2.313 73 V HA 0.610 4.730 4.120 -0.000 0.000 0.278 73 V C -0.566 175.510 176.094 -0.029 0.000 1.017 73 V CA -0.199 62.067 62.300 -0.057 0.000 0.823 73 V CB 1.313 33.116 31.823 -0.032 0.000 1.010 73 V HN 0.928 nan 8.190 nan 0.000 0.443 74 D N 2.724 123.106 120.400 -0.030 0.000 2.878 74 D HA 0.174 4.814 4.640 -0.000 0.000 0.211 74 D C 0.341 176.701 176.300 0.099 0.000 1.271 74 D CA -0.359 53.658 54.000 0.029 0.000 0.845 74 D CB 2.375 43.197 40.800 0.035 0.000 1.679 74 D HN 0.565 nan 8.370 nan 0.000 0.536 75 D N 1.345 121.817 120.400 0.121 0.000 2.234 75 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 75 D C 0.303 176.701 176.300 0.163 0.000 0.962 75 D CA 0.161 54.264 54.000 0.171 0.000 0.855 75 D CB 0.052 40.907 40.800 0.093 0.000 0.951 75 D HN 0.273 nan 8.370 nan 0.000 0.500 76 D N 1.200 121.669 120.400 0.114 0.000 2.349 76 D HA -0.028 4.612 4.640 -0.000 0.000 0.266 76 D C 1.079 177.448 176.300 0.116 0.000 1.293 76 D CA 0.112 54.160 54.000 0.080 0.000 0.926 76 D CB 0.977 41.810 40.800 0.055 0.000 1.090 76 D HN 0.194 nan 8.370 nan 0.000 0.502 77 Q N 2.724 122.576 119.800 0.086 0.000 2.119 77 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 77 Q C 1.877 177.926 176.000 0.082 0.000 0.972 77 Q CA 1.335 57.211 55.803 0.121 0.000 0.847 77 Q CB 0.017 28.741 28.738 -0.024 0.000 0.903 77 Q HN 0.608 nan 8.270 nan 0.000 0.433 78 A N 0.858 123.702 122.820 0.040 0.000 1.930 78 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 78 A C 2.040 179.639 177.584 0.025 0.000 1.175 78 A CA 1.455 53.506 52.037 0.024 0.000 0.627 78 A CB -0.352 18.653 19.000 0.008 0.000 0.815 78 A HN 0.305 nan 8.150 nan 0.000 0.443 79 M N 0.051 119.671 119.600 0.033 0.000 2.156 79 M HA 0.122 4.602 4.480 -0.000 0.000 0.264 79 M C 2.153 178.477 176.300 0.041 0.000 1.067 79 M CA 1.553 56.871 55.300 0.030 0.000 1.131 79 M CB -0.675 31.947 32.600 0.036 0.000 1.368 79 M HN 0.340 nan 8.290 nan 0.000 0.416 80 A N -0.153 122.700 122.820 0.055 0.000 1.908 80 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 80 A C 2.348 179.947 177.584 0.026 0.000 1.181 80 A CA 2.115 54.173 52.037 0.036 0.000 0.627 80 A CB -1.427 17.594 19.000 0.035 0.000 0.818 80 A HN 0.630 nan 8.150 nan 0.000 0.445 81 A N -0.415 122.429 122.820 0.040 0.000 1.969 81 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 81 A C 2.446 180.041 177.584 0.017 0.000 1.169 81 A CA 1.796 53.849 52.037 0.027 0.000 0.635 81 A CB -0.829 18.190 19.000 0.032 0.000 0.810 81 A HN 0.993 nan 8.150 nan 0.000 0.445 82 A N 0.066 122.896 122.820 0.016 0.000 1.898 82 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 82 A C 2.091 179.685 177.584 0.017 0.000 1.181 82 A CA 1.402 53.444 52.037 0.009 0.000 0.620 82 A CB -0.541 18.457 19.000 -0.003 0.000 0.819 82 A HN 0.483 nan 8.150 nan 0.000 0.442 83 I N -0.561 120.025 120.570 0.028 0.000 2.179 83 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 83 I C 2.561 178.686 176.117 0.012 0.000 1.088 83 I CA 1.763 63.085 61.300 0.037 0.000 1.357 83 I CB -0.406 37.623 38.000 0.048 0.000 1.051 83 I HN 0.557 nan 8.210 nan 0.000 0.409 84 E N 1.437 121.640 120.200 0.005 0.000 2.070 84 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 84 E C 2.402 179.012 176.600 0.017 0.000 1.004 84 E CA 1.552 57.954 56.400 0.003 0.000 0.805 84 E CB -0.085 29.613 29.700 -0.003 0.000 0.744 84 E HN 0.301 nan 8.360 nan 0.000 0.451 85 R N -0.114 120.396 120.500 0.016 0.000 2.115 85 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 85 R C 2.308 178.622 176.300 0.023 0.000 1.111 85 R CA 0.996 57.106 56.100 0.016 0.000 0.976 85 R CB 0.078 30.384 30.300 0.010 0.000 0.870 85 R HN 0.140 nan 8.270 nan 0.000 0.445 86 V N 1.114 121.046 119.914 0.030 0.000 2.307 86 V HA -0.225 3.894 4.120 -0.000 0.000 0.245 86 V C 2.169 178.304 176.094 0.068 0.000 1.045 86 V CA 1.544 63.870 62.300 0.044 0.000 1.024 86 V CB -0.269 31.583 31.823 0.048 0.000 0.651 86 V HN 0.321 nan 8.190 nan 0.000 0.449 87 L N -0.793 120.463 121.223 0.055 0.000 2.217 87 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 87 L C 2.534 179.532 176.870 0.213 0.000 1.107 87 L CA 0.958 55.863 54.840 0.108 0.000 0.783 87 L CB -0.630 41.398 42.059 -0.052 0.000 0.919 87 L HN 0.202 nan 8.230 nan 0.000 0.442 88 K N 0.194 120.657 120.400 0.105 0.000 2.148 88 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 88 K C 2.243 178.810 176.600 -0.055 0.000 1.050 88 K CA 0.817 57.134 56.287 0.050 0.000 0.942 88 K CB -0.089 32.423 32.500 0.020 0.000 0.724 88 K HN 0.216 nan 8.250 nan 0.000 0.446 89 R N 0.856 121.341 120.500 -0.025 0.000 2.092 89 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 89 R C 1.219 177.491 176.300 -0.048 0.000 1.119 89 R CA 1.037 57.094 56.100 -0.073 0.000 0.970 89 R CB -0.570 29.733 30.300 0.005 0.000 0.864 89 R HN 0.177 nan 8.270 nan 0.000 0.440 90 D N -0.179 120.303 120.400 0.137 0.000 2.323 90 D HA -0.034 4.606 4.640 -0.000 0.000 0.239 90 D C -0.586 175.888 176.300 0.291 0.000 1.129 90 D CA 0.082 54.262 54.000 0.300 0.000 0.865 90 D CB -0.360 40.723 40.800 0.472 0.000 0.913 90 D HN 0.246 nan 8.370 nan 0.000 0.517 91 H N -2.676 116.466 119.070 0.120 0.000 2.770 91 H HA -0.187 4.369 4.556 -0.000 0.000 0.309 91 H C -0.751 174.533 175.328 -0.075 0.000 1.206 91 H CA 0.626 56.678 56.048 0.008 0.000 1.147 91 H CB -1.909 27.815 29.762 -0.063 0.000 1.422 91 H HN 0.275 nan 8.280 nan 0.000 0.420 92 W N 0.283 121.636 121.300 0.089 0.000 2.516 92 W HA 0.436 5.096 4.660 -0.000 0.000 0.343 92 W C 0.409 176.979 176.519 0.085 0.000 1.094 92 W CA -0.656 56.736 57.345 0.079 0.000 1.250 92 W CB 0.887 30.378 29.460 0.053 0.000 1.308 92 W HN 0.193 nan 8.180 nan 0.000 0.588 93 Q N 1.723 121.754 119.800 0.385 0.000 2.303 93 Q HA 0.470 4.810 4.340 -0.000 0.000 0.257 93 Q C -1.253 174.998 176.000 0.418 0.000 0.941 93 Q CA -0.280 55.725 55.803 0.336 0.000 0.931 93 Q CB 0.978 29.916 28.738 0.333 0.000 1.215 93 Q HN 0.365 nan 8.270 nan 0.000 0.437 94 V N 4.404 124.442 119.914 0.208 0.000 2.448 94 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 94 V C -0.315 175.674 176.094 -0.175 0.000 1.025 94 V CA -0.721 61.629 62.300 0.082 0.000 0.859 94 V CB 1.710 33.559 31.823 0.043 0.000 0.988 94 V HN 0.765 nan 8.190 nan 0.000 0.431 95 E N 4.057 124.042 120.200 -0.358 0.000 2.212 95 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 95 E C -1.173 175.270 176.600 -0.261 0.000 0.902 95 E CA -0.637 55.463 56.400 -0.499 0.000 0.779 95 E CB 3.159 32.240 29.700 -1.032 0.000 1.172 95 E HN 0.521 nan 8.360 nan 0.000 0.409 96 I N 1.359 121.785 120.570 -0.240 0.000 2.441 96 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 96 I C -0.286 175.648 176.117 -0.305 0.000 0.994 96 I CA -0.710 60.432 61.300 -0.263 0.000 1.144 96 I CB 1.804 39.630 38.000 -0.289 0.000 1.314 96 I HN 0.401 nan 8.210 nan 0.000 0.445 97 A N 4.029 126.671 122.820 -0.296 0.000 2.330 97 A HA 0.526 4.846 4.320 -0.000 0.000 0.313 97 A C -0.382 177.044 177.584 -0.264 0.000 1.124 97 A CA -0.462 51.443 52.037 -0.220 0.000 0.774 97 A CB 0.243 19.185 19.000 -0.096 0.000 1.198 97 A HN 0.881 nan 8.150 nan 0.000 0.465 98 H N 0.948 120.025 119.070 0.012 0.000 2.575 98 H HA 0.125 4.681 4.556 -0.000 0.000 0.267 98 H C 0.385 175.729 175.328 0.027 0.000 0.966 98 H CA 0.961 57.018 56.048 0.016 0.000 1.165 98 H CB 0.315 30.085 29.762 0.013 0.000 1.433 98 H HN 0.837 nan 8.280 nan 0.000 0.544 99 N N -1.958 116.816 118.700 0.123 0.000 2.571 99 N HA 0.246 4.986 4.740 -0.000 0.000 0.273 99 N C 1.135 176.700 175.510 0.092 0.000 1.340 99 N CA -0.424 52.691 53.050 0.109 0.000 0.789 99 N CB 0.910 39.473 38.487 0.127 0.000 1.514 99 N HN -0.057 nan 8.380 nan 0.000 0.499 100 G N -0.197 108.660 108.800 0.095 0.000 2.446 100 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 100 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 100 G C 0.860 175.822 174.900 0.103 0.000 1.168 100 G CA 0.579 45.730 45.100 0.084 0.000 0.771 100 G HN 0.527 nan 8.290 nan 0.000 0.551 101 F N 1.524 121.483 119.950 0.015 0.000 2.102 101 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 101 F C 2.285 178.094 175.800 0.015 0.000 1.105 101 F CA 1.963 59.971 58.000 0.015 0.000 1.239 101 F CB -0.116 38.893 39.000 0.015 0.000 0.991 101 F HN 0.154 nan 8.300 nan 0.000 0.474 102 D N 0.169 120.636 120.400 0.111 0.000 2.123 102 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 102 D C 2.295 178.554 176.300 -0.069 0.000 0.992 102 D CA 1.468 55.479 54.000 0.019 0.000 0.833 102 D CB -0.438 40.412 40.800 0.083 0.000 0.954 102 D HN 0.346 nan 8.370 nan 0.000 0.455 103 A N 0.088 122.883 122.820 -0.043 0.000 1.883 103 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 103 A C 2.396 179.935 177.584 -0.077 0.000 1.186 103 A CA 2.227 54.237 52.037 -0.046 0.000 0.624 103 A CB -1.285 17.701 19.000 -0.023 0.000 0.822 103 A HN 0.342 nan 8.150 nan 0.000 0.444 104 G N -0.199 108.528 108.800 -0.122 0.000 2.440 104 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.218 104 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.218 104 G C 1.427 176.199 174.900 -0.213 0.000 1.154 104 G CA 1.189 46.192 45.100 -0.161 0.000 0.767 104 G HN 0.370 nan 8.290 nan 0.000 0.552 105 I N 0.670 121.040 120.570 -0.334 0.000 2.233 105 I HA -0.028 4.142 4.170 -0.000 0.000 0.243 105 I C 2.581 178.628 176.117 -0.116 0.000 1.093 105 I CA 1.127 62.252 61.300 -0.291 0.000 1.380 105 I CB -0.820 36.925 38.000 -0.425 0.000 1.067 105 I HN 0.190 nan 8.210 nan 0.000 0.413 106 K N 0.279 120.636 120.400 -0.071 0.000 2.280 106 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 106 K C 1.909 178.559 176.600 0.083 0.000 1.047 106 K CA 0.722 57.028 56.287 0.033 0.000 0.942 106 K CB -0.175 32.340 32.500 0.025 0.000 0.739 106 K HN 0.078 nan 8.250 nan 0.000 0.457 107 L N 0.597 121.829 121.223 0.015 0.000 2.187 107 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 107 L C 1.731 178.598 176.870 -0.005 0.000 1.100 107 L CA 1.707 56.551 54.840 0.007 0.000 0.765 107 L CB -0.174 41.870 42.059 -0.024 0.000 0.904 107 L HN -0.011 nan 8.230 nan 0.000 0.437 108 S N -2.797 112.896 115.700 -0.012 0.000 2.545 108 S HA 0.008 4.478 4.470 -0.000 0.000 0.232 108 S C 1.717 176.324 174.600 0.013 0.000 1.070 108 S CA 0.777 58.970 58.200 -0.012 0.000 0.923 108 S CB 0.290 63.472 63.200 -0.029 0.000 0.806 108 S HN 0.391 nan 8.310 nan 0.000 0.506 109 T N 1.525 116.100 114.554 0.035 0.000 2.737 109 T HA 0.029 4.379 4.350 -0.000 0.000 0.265 109 T C 1.320 176.105 174.700 0.143 0.000 1.038 109 T CA 1.113 63.255 62.100 0.069 0.000 1.144 109 T CB -0.249 68.654 68.868 0.059 0.000 0.866 109 T HN 0.386 nan 8.240 nan 0.000 0.434 110 F N 1.395 121.334 119.950 -0.019 0.000 2.530 110 F HA 0.282 4.809 4.527 -0.000 0.000 0.292 110 F C 0.491 176.290 175.800 -0.001 0.000 1.109 110 F CA -0.107 57.889 58.000 -0.007 0.000 1.450 110 F CB -0.064 38.931 39.000 -0.009 0.000 1.114 110 F HN 0.135 nan 8.300 nan 0.000 0.560 111 E N 1.822 121.962 120.200 -0.099 0.000 2.560 111 E HA -0.181 4.169 4.350 -0.000 0.000 0.158 111 E C -2.432 173.973 176.600 -0.324 0.000 1.709 111 E CA 0.026 56.321 56.400 -0.174 0.000 0.653 111 E CB -1.418 28.203 29.700 -0.131 0.000 1.090 111 E HN 0.251 nan 8.360 nan 0.000 0.355 112 P HA 0.244 nan 4.420 nan 0.000 0.287 112 P C 0.095 177.335 177.300 -0.101 0.000 1.270 112 P CA -0.288 62.672 63.100 -0.233 0.000 0.844 112 P CB 1.631 33.295 31.700 -0.060 0.000 1.068 113 A N 2.499 125.288 122.820 -0.052 0.000 1.975 113 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 113 A C 1.004 178.577 177.584 -0.018 0.000 1.170 113 A CA 0.966 52.998 52.037 -0.008 0.000 0.656 113 A CB -0.588 18.445 19.000 0.056 0.000 0.821 113 A HN 0.564 nan 8.150 nan 0.000 0.449 114 I N -1.044 119.502 120.570 -0.040 0.000 2.582 114 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 114 I C -0.500 175.573 176.117 -0.074 0.000 1.066 114 I CA -0.228 61.023 61.300 -0.081 0.000 1.053 114 I CB 2.120 40.023 38.000 -0.163 0.000 1.241 114 I HN 0.148 nan 8.210 nan 0.000 0.421 115 M N 5.701 125.264 119.600 -0.063 0.000 2.167 115 M HA 0.416 4.896 4.480 -0.000 0.000 0.333 115 M C -0.403 175.854 176.300 -0.071 0.000 1.030 115 M CA -0.410 54.859 55.300 -0.050 0.000 0.963 115 M CB 1.405 33.988 32.600 -0.029 0.000 1.589 115 M HN 0.782 nan 8.290 nan 0.000 0.431 116 T N 3.034 117.540 114.554 -0.081 0.000 2.806 116 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 116 T C -0.798 173.870 174.700 -0.052 0.000 0.966 116 T CA -0.798 61.250 62.100 -0.085 0.000 1.060 116 T CB 1.199 70.002 68.868 -0.108 0.000 0.927 116 T HN 0.612 nan 8.240 nan 0.000 0.485 117 L N 2.761 123.959 121.223 -0.041 0.000 2.406 117 L HA 0.546 4.886 4.340 -0.000 0.000 0.270 117 L C -0.819 176.049 176.870 -0.004 0.000 0.982 117 L CA -0.475 54.354 54.840 -0.019 0.000 0.843 117 L CB 1.683 43.732 42.059 -0.016 0.000 1.225 117 L HN 0.849 nan 8.230 nan 0.000 0.412 118 D N 3.172 123.577 120.400 0.009 0.000 2.350 118 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 118 D C 0.804 177.119 176.300 0.025 0.000 1.119 118 D CA 0.047 54.064 54.000 0.028 0.000 0.886 118 D CB 0.999 41.823 40.800 0.041 0.000 1.195 118 D HN 0.661 nan 8.370 nan 0.000 0.437 119 L N 2.241 123.481 121.223 0.029 0.000 2.592 119 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 119 L C 0.697 177.581 176.870 0.022 0.000 1.127 119 L CA 0.155 55.007 54.840 0.020 0.000 0.884 119 L CB 0.144 42.211 42.059 0.014 0.000 1.065 119 L HN 0.320 nan 8.230 nan 0.000 0.457 120 S N 0.387 116.106 115.700 0.030 0.000 2.526 120 S HA 0.368 4.838 4.470 -0.000 0.000 0.245 120 S C 0.344 174.961 174.600 0.029 0.000 1.103 120 S CA -0.289 57.929 58.200 0.029 0.000 1.095 120 S CB 0.045 63.265 63.200 0.034 0.000 0.826 120 S HN 0.191 nan 8.310 nan 0.000 0.468 121 M N 3.186 122.803 119.600 0.029 0.000 2.084 121 M HA 0.261 4.741 4.480 -0.000 0.000 0.351 121 M C -1.588 174.727 176.300 0.025 0.000 1.240 121 M CA -2.189 53.129 55.300 0.031 0.000 1.083 121 M CB 1.054 33.675 32.600 0.035 0.000 1.593 121 M HN -0.065 nan 8.290 nan 0.000 0.463 122 P HA -0.125 nan 4.420 nan 0.000 0.220 122 P C 0.239 177.551 177.300 0.019 0.000 1.148 122 P CA 1.324 64.435 63.100 0.018 0.000 0.803 122 P CB 0.146 31.855 31.700 0.015 0.000 0.782 123 K N -0.856 119.559 120.400 0.025 0.000 2.437 123 K HA 0.265 4.585 4.320 -0.000 0.000 0.205 123 K C -0.118 176.502 176.600 0.032 0.000 1.026 123 K CA -0.282 56.021 56.287 0.027 0.000 1.153 123 K CB 0.319 32.836 32.500 0.028 0.000 0.863 123 K HN 0.025 nan 8.250 nan 0.000 0.502 124 L N 0.889 122.130 121.223 0.029 0.000 2.596 124 L HA 0.267 4.607 4.340 -0.000 0.000 0.265 124 L C -1.843 175.041 176.870 0.022 0.000 0.962 124 L CA -0.540 54.318 54.840 0.029 0.000 0.891 124 L CB 1.678 43.757 42.059 0.034 0.000 1.248 124 L HN -0.101 nan 8.230 nan 0.000 0.410 125 D N 2.939 123.350 120.400 0.018 0.000 2.316 125 D HA 0.309 4.949 4.640 -0.000 0.000 0.245 125 D C 1.163 177.469 176.300 0.011 0.000 1.171 125 D CA 0.682 54.689 54.000 0.013 0.000 0.856 125 D CB 2.028 42.834 40.800 0.011 0.000 1.090 125 D HN 0.781 nan 8.370 nan 0.000 0.476 126 G N 3.584 112.389 108.800 0.008 0.000 2.442 126 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 126 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 126 G C 1.447 176.347 174.900 0.001 0.000 1.141 126 G CA 0.340 45.443 45.100 0.004 0.000 0.763 126 G HN 0.485 nan 8.290 nan 0.000 0.554 127 L N 1.101 122.323 121.223 -0.001 0.000 2.046 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 L C 2.306 179.176 176.870 0.000 0.000 1.077 127 L CA 1.573 56.411 54.840 -0.002 0.000 0.747 127 L CB -0.777 41.279 42.059 -0.004 0.000 0.896 127 L HN 0.111 nan 8.230 nan 0.000 0.432 128 D N -1.203 119.199 120.400 0.004 0.000 2.144 128 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 128 D C 2.386 178.690 176.300 0.006 0.000 0.978 128 D CA 0.818 54.822 54.000 0.007 0.000 0.833 128 D CB -0.121 40.686 40.800 0.011 0.000 0.961 128 D HN 0.067 nan 8.370 nan 0.000 0.470 129 V N 0.751 120.668 119.914 0.006 0.000 2.295 129 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 129 V C 2.317 178.410 176.094 -0.002 0.000 1.049 129 V CA 1.268 63.569 62.300 0.003 0.000 1.024 129 V CB -0.387 31.437 31.823 0.001 0.000 0.648 129 V HN 0.216 nan 8.190 nan 0.000 0.447 130 I N -0.547 120.022 120.570 -0.002 0.000 2.315 130 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 130 I C 2.691 178.807 176.117 -0.003 0.000 1.117 130 I CA 1.460 62.757 61.300 -0.004 0.000 1.404 130 I CB -0.427 37.570 38.000 -0.005 0.000 1.071 130 I HN 0.170 nan 8.210 nan 0.000 0.419 131 R N 0.322 120.821 120.500 -0.001 0.000 2.092 131 R HA -0.080 4.259 4.340 -0.000 0.000 0.231 131 R C 2.383 178.683 176.300 0.000 0.000 1.119 131 R CA 1.578 57.678 56.100 -0.000 0.000 0.970 131 R CB -0.296 30.004 30.300 0.001 0.000 0.864 131 R HN 0.240 nan 8.270 nan 0.000 0.440 132 S N 0.421 116.122 115.700 0.001 0.000 2.481 132 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 132 S C 1.424 176.023 174.600 -0.002 0.000 0.996 132 S CA 0.594 58.795 58.200 0.002 0.000 0.942 132 S CB 0.035 63.238 63.200 0.005 0.000 0.768 132 S HN 0.082 nan 8.310 nan 0.000 0.520 133 L N 1.181 122.401 121.223 -0.004 0.000 2.296 133 L HA 0.302 4.642 4.340 -0.000 0.000 0.193 133 L C 2.165 179.031 176.870 -0.006 0.000 1.123 133 L CA 1.195 56.031 54.840 -0.007 0.000 0.805 133 L CB -0.379 41.674 42.059 -0.010 0.000 1.004 133 L HN -0.062 nan 8.230 nan 0.000 0.478 134 R N -0.439 120.058 120.500 -0.006 0.000 2.189 134 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 134 R C 1.823 178.121 176.300 -0.004 0.000 1.092 134 R CA 0.779 56.875 56.100 -0.005 0.000 0.989 134 R CB -0.246 30.051 30.300 -0.005 0.000 0.876 134 R HN 0.395 nan 8.270 nan 0.000 0.457 135 Q N -0.022 119.776 119.800 -0.003 0.000 2.350 135 Q HA 0.112 4.452 4.340 -0.000 0.000 0.225 135 Q C -0.210 175.789 176.000 -0.001 0.000 0.878 135 Q CA 0.685 56.487 55.803 -0.002 0.000 0.935 135 Q CB 0.581 29.319 28.738 -0.001 0.000 1.099 135 Q HN 0.223 nan 8.270 nan 0.000 0.527 136 N N 0.151 118.850 118.700 -0.002 0.000 2.610 136 N HA 0.199 4.939 4.740 -0.000 0.000 0.309 136 N C -1.116 174.393 175.510 -0.003 0.000 1.536 136 N CA -0.148 52.902 53.050 -0.001 0.000 0.954 136 N CB 0.555 39.043 38.487 0.001 0.000 1.310 136 N HN 0.021 nan 8.380 nan 0.000 0.502 137 K N -0.721 119.677 120.400 -0.004 0.000 3.088 137 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 137 K C -0.643 175.953 176.600 -0.006 0.000 1.111 137 K CA 0.245 56.529 56.287 -0.004 0.000 0.803 137 K CB -1.600 30.898 32.500 -0.003 0.000 1.226 137 K HN 0.121 nan 8.250 nan 0.000 0.485 138 V N 1.159 121.068 119.914 -0.008 0.000 2.521 138 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 138 V C 1.022 177.109 176.094 -0.012 0.000 1.034 138 V CA 0.210 62.503 62.300 -0.011 0.000 1.045 138 V CB 1.138 32.953 31.823 -0.014 0.000 0.974 138 V HN 0.381 nan 8.190 nan 0.000 0.480 139 A N 4.740 127.553 122.820 -0.013 0.000 2.322 139 A HA 0.502 4.822 4.320 -0.000 0.000 0.269 139 A C 0.873 178.447 177.584 -0.017 0.000 1.094 139 A CA -0.425 51.604 52.037 -0.013 0.000 0.807 139 A CB -0.096 18.897 19.000 -0.012 0.000 1.047 139 A HN 1.044 nan 8.150 nan 0.000 0.487 140 N N 0.077 118.766 118.700 -0.018 0.000 2.738 140 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 140 N C -0.537 174.959 175.510 -0.023 0.000 1.047 140 N CA 1.202 54.238 53.050 -0.022 0.000 0.707 140 N CB -1.395 37.076 38.487 -0.028 0.000 0.937 140 N HN 0.830 nan 8.380 nan 0.000 0.545 141 Q N 0.783 120.571 119.800 -0.019 0.000 2.281 141 Q HA 0.177 4.517 4.340 -0.000 0.000 0.267 141 Q C -1.573 174.415 176.000 -0.020 0.000 1.053 141 Q CA -0.943 54.849 55.803 -0.018 0.000 0.905 141 Q CB 0.653 29.383 28.738 -0.015 0.000 1.195 141 Q HN 0.258 nan 8.270 nan 0.000 0.398 142 P HA 0.114 nan 4.420 nan 0.000 0.274 142 P C -0.886 176.400 177.300 -0.024 0.000 1.256 142 P CA -0.464 62.621 63.100 -0.025 0.000 0.795 142 P CB 0.819 32.502 31.700 -0.029 0.000 1.038 143 K N 1.168 121.552 120.400 -0.027 0.000 2.298 143 K HA 0.348 4.668 4.320 -0.000 0.000 0.280 143 K C 0.161 176.737 176.600 -0.040 0.000 1.032 143 K CA -0.252 56.017 56.287 -0.029 0.000 0.958 143 K CB 0.202 32.684 32.500 -0.030 0.000 0.978 143 K HN 0.438 nan 8.250 nan 0.000 0.472 144 I N 3.581 124.131 120.570 -0.034 0.000 2.330 144 I HA 0.104 4.273 4.170 -0.000 0.000 0.286 144 I C -0.235 175.857 176.117 -0.041 0.000 1.025 144 I CA -0.994 60.285 61.300 -0.036 0.000 1.197 144 I CB 0.849 38.835 38.000 -0.022 0.000 1.358 144 I HN 0.188 nan 8.210 nan 0.000 0.467 145 L N 8.664 129.847 121.223 -0.067 0.000 2.268 145 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 145 L C -0.309 176.521 176.870 -0.067 0.000 1.064 145 L CA -0.076 54.715 54.840 -0.083 0.000 0.824 145 L CB 1.036 43.010 42.059 -0.141 0.000 1.202 145 L HN 0.310 nan 8.230 nan 0.000 0.433 146 V N 6.185 126.085 119.914 -0.022 0.000 2.546 146 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 146 V C -0.158 175.938 176.094 0.004 0.000 1.050 146 V CA -0.406 61.895 62.300 0.001 0.000 0.981 146 V CB 1.799 33.638 31.823 0.026 0.000 0.990 146 V HN 0.490 nan 8.190 nan 0.000 0.474 147 V N 5.528 125.442 119.914 -0.000 0.000 2.328 147 V HA 0.307 4.426 4.120 -0.000 0.000 0.278 147 V C 0.424 176.561 176.094 0.071 0.000 1.021 147 V CA -0.144 62.167 62.300 0.019 0.000 0.838 147 V CB 1.403 33.246 31.823 0.033 0.000 0.999 147 V HN 0.892 nan 8.190 nan 0.000 0.447 148 S N 3.744 119.508 115.700 0.108 0.000 2.592 148 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 148 S C 0.759 175.414 174.600 0.092 0.000 1.326 148 S CA 0.501 58.752 58.200 0.084 0.000 1.024 148 S CB 1.358 64.609 63.200 0.084 0.000 0.921 148 S HN 0.992 nan 8.310 nan 0.000 0.527 149 G N 2.049 110.882 108.800 0.055 0.000 3.246 149 G HA2 0.179 4.139 3.960 -0.000 0.000 0.160 149 G HA3 0.179 4.139 3.960 -0.000 0.000 0.160 149 G C 0.617 175.535 174.900 0.031 0.000 1.458 149 G CA 0.125 45.256 45.100 0.052 0.000 1.139 149 G HN 0.729 nan 8.290 nan 0.000 0.750 150 L N -0.138 121.098 121.223 0.021 0.000 2.023 150 L HA 0.400 4.740 4.340 -0.000 0.000 0.205 150 L C 0.635 177.508 176.870 0.005 0.000 1.073 150 L CA 1.618 56.466 54.840 0.013 0.000 0.745 150 L CB -0.583 41.483 42.059 0.012 0.000 0.900 150 L HN 0.210 nan 8.230 nan 0.000 0.435 151 D N -0.352 120.048 120.400 -0.001 0.000 2.381 151 D HA 0.215 4.855 4.640 -0.000 0.000 0.235 151 D C 0.555 176.841 176.300 -0.023 0.000 1.068 151 D CA -0.373 53.621 54.000 -0.010 0.000 0.832 151 D CB 1.105 41.898 40.800 -0.011 0.000 1.101 151 D HN -0.035 nan 8.370 nan 0.000 0.515 152 K N 2.439 122.822 120.400 -0.029 0.000 2.432 152 K HA 0.092 4.412 4.320 -0.000 0.000 0.196 152 K C 1.132 177.691 176.600 -0.069 0.000 1.038 152 K CA 0.333 56.588 56.287 -0.053 0.000 0.986 152 K CB 0.372 32.846 32.500 -0.043 0.000 0.782 152 K HN 0.460 nan 8.250 nan 0.000 0.485 153 A N 0.688 123.479 122.820 -0.048 0.000 2.147 153 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 153 A C 2.002 179.558 177.584 -0.046 0.000 1.160 153 A CA 0.445 52.453 52.037 -0.047 0.000 0.781 153 A CB 0.041 19.021 19.000 -0.032 0.000 0.842 153 A HN 0.071 nan 8.150 nan 0.000 0.475 154 K N -0.441 119.935 120.400 -0.040 0.000 2.228 154 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 154 K C 1.790 178.359 176.600 -0.051 0.000 1.051 154 K CA 0.936 57.202 56.287 -0.035 0.000 0.960 154 K CB -0.146 32.340 32.500 -0.023 0.000 0.743 154 K HN 0.409 nan 8.250 nan 0.000 0.458 155 L N 1.472 122.650 121.223 -0.076 0.000 2.027 155 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 155 L C 2.084 178.867 176.870 -0.146 0.000 1.074 155 L CA 1.728 56.492 54.840 -0.126 0.000 0.745 155 L CB -0.345 41.600 42.059 -0.190 0.000 0.898 155 L HN 0.130 nan 8.230 nan 0.000 0.433 156 Q N -0.616 119.107 119.800 -0.128 0.000 2.224 156 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 156 Q C 2.198 178.157 176.000 -0.068 0.000 0.970 156 Q CA 1.501 57.240 55.803 -0.106 0.000 0.865 156 Q CB -0.176 28.512 28.738 -0.084 0.000 0.922 156 Q HN 0.629 nan 8.270 nan 0.000 0.445 157 Q N 0.523 120.290 119.800 -0.055 0.000 2.049 157 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 157 Q C 1.865 177.846 176.000 -0.032 0.000 0.971 157 Q CA 1.674 57.456 55.803 -0.036 0.000 0.833 157 Q CB -0.327 28.394 28.738 -0.028 0.000 0.896 157 Q HN 0.286 nan 8.270 nan 0.000 0.434 158 A N -0.489 122.309 122.820 -0.037 0.000 1.930 158 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 158 A C 2.275 179.845 177.584 -0.023 0.000 1.175 158 A CA 1.488 53.509 52.037 -0.026 0.000 0.627 158 A CB -0.815 18.170 19.000 -0.025 0.000 0.815 158 A HN 0.268 nan 8.150 nan 0.000 0.443 159 V N 0.699 120.592 119.914 -0.036 0.000 2.343 159 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 159 V C 2.948 179.035 176.094 -0.012 0.000 1.051 159 V CA 2.478 64.766 62.300 -0.020 0.000 1.036 159 V CB -1.177 30.619 31.823 -0.044 0.000 0.654 159 V HN 0.836 nan 8.190 nan 0.000 0.451 160 T N -2.414 112.128 114.554 -0.020 0.000 3.055 160 T HA -0.117 4.232 4.350 -0.000 0.000 0.265 160 T C 1.620 176.314 174.700 -0.010 0.000 1.111 160 T CA 1.203 63.295 62.100 -0.013 0.000 1.118 160 T CB -0.129 68.729 68.868 -0.017 0.000 0.909 160 T HN 0.395 nan 8.240 nan 0.000 0.501 161 E N 1.792 121.985 120.200 -0.011 0.000 2.208 161 E HA 0.202 4.552 4.350 -0.000 0.000 0.193 161 E C 1.585 178.182 176.600 -0.006 0.000 0.988 161 E CA 1.042 57.437 56.400 -0.008 0.000 0.828 161 E CB -0.509 29.186 29.700 -0.009 0.000 0.763 161 E HN 0.685 nan 8.360 nan 0.000 0.478 162 G N -1.547 107.250 108.800 -0.004 0.000 2.507 162 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.205 162 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.205 162 G C 0.095 174.994 174.900 -0.001 0.000 0.996 162 G CA -0.186 44.912 45.100 -0.003 0.000 0.776 162 G HN 0.449 nan 8.290 nan 0.000 0.532 163 A N 0.618 123.439 122.820 0.000 0.000 2.488 163 A HA 0.528 4.848 4.320 -0.000 0.000 0.249 163 A C 1.158 178.750 177.584 0.014 0.000 1.083 163 A CA 0.786 52.826 52.037 0.005 0.000 0.768 163 A CB 0.323 19.328 19.000 0.009 0.000 1.017 163 A HN 0.184 nan 8.150 nan 0.000 0.496 164 D N 0.512 120.916 120.400 0.007 0.000 2.137 164 D HA 0.002 4.642 4.640 -0.000 0.000 0.202 164 D C 0.066 176.377 176.300 0.019 0.000 0.970 164 D CA 1.307 55.311 54.000 0.007 0.000 0.837 164 D CB 0.342 41.137 40.800 -0.008 0.000 0.981 164 D HN 0.668 nan 8.370 nan 0.000 0.475 165 D N -1.898 118.514 120.400 0.020 0.000 2.677 165 D HA 0.231 4.871 4.640 -0.000 0.000 0.298 165 D C -1.471 174.879 176.300 0.084 0.000 1.250 165 D CA -0.725 53.296 54.000 0.036 0.000 0.888 165 D CB 1.468 42.238 40.800 -0.050 0.000 1.397 165 D HN -0.032 nan 8.370 nan 0.000 0.461 166 Y N -0.785 119.470 120.300 -0.075 0.000 2.576 166 Y HA 0.747 5.297 4.550 -0.000 0.000 0.346 166 Y C -1.662 174.158 175.900 -0.133 0.000 1.018 166 Y CA -1.114 56.931 58.100 -0.092 0.000 1.050 166 Y CB 1.095 39.520 38.460 -0.058 0.000 1.280 166 Y HN 0.222 nan 8.280 nan 0.000 0.474 167 L N 2.940 124.083 121.223 -0.133 0.000 2.322 167 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 167 L C -0.276 176.646 176.870 0.086 0.000 1.014 167 L CA -0.658 54.010 54.840 -0.287 0.000 0.815 167 L CB 1.926 43.551 42.059 -0.723 0.000 1.247 167 L HN 0.786 nan 8.230 nan 0.000 0.421 168 E N 2.899 123.186 120.200 0.145 0.000 2.283 168 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 168 E C -0.818 175.968 176.600 0.309 0.000 1.045 168 E CA -0.748 55.832 56.400 0.299 0.000 0.884 168 E CB 1.221 31.111 29.700 0.317 0.000 1.106 168 E HN 0.229 nan 8.360 nan 0.000 0.408 169 K N 4.267 124.808 120.400 0.235 0.000 2.293 169 K HA 0.342 4.662 4.320 -0.000 0.000 0.267 169 K C -2.423 174.242 176.600 0.108 0.000 1.010 169 K CA -1.700 54.699 56.287 0.187 0.000 0.875 169 K CB 1.033 33.617 32.500 0.140 0.000 1.106 169 K HN 0.412 nan 8.250 nan 0.000 0.450 170 P HA 0.406 nan 4.420 nan 0.000 0.284 170 P C -1.038 176.327 177.300 0.107 0.000 1.258 170 P CA -0.512 62.602 63.100 0.024 0.000 0.824 170 P CB 0.465 32.141 31.700 -0.040 0.000 1.038 171 F N -0.565 119.389 119.950 0.006 0.000 2.576 171 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 171 F C -0.266 175.530 175.800 -0.006 0.000 1.078 171 F CA -1.169 56.828 58.000 -0.005 0.000 0.921 171 F CB 1.350 40.340 39.000 -0.017 0.000 1.232 171 F HN 0.250 nan 8.300 nan 0.000 0.459 172 D N 1.202 121.680 120.400 0.130 0.000 2.466 172 D HA 0.170 4.810 4.640 -0.000 0.000 0.262 172 D C -0.016 176.387 176.300 0.171 0.000 1.177 172 D CA -0.440 53.589 54.000 0.048 0.000 1.035 172 D CB 0.648 41.468 40.800 0.034 0.000 1.105 172 D HN 0.556 nan 8.370 nan 0.000 0.551 173 N N 0.022 118.778 118.700 0.094 0.000 2.309 173 N HA -0.115 4.624 4.740 -0.000 0.000 0.182 173 N C 0.899 176.479 175.510 0.117 0.000 1.018 173 N CA 0.784 53.905 53.050 0.118 0.000 0.876 173 N CB -0.200 38.327 38.487 0.067 0.000 0.972 173 N HN 0.435 nan 8.380 nan 0.000 0.434 174 D N 0.638 121.095 120.400 0.095 0.000 2.123 174 D HA 0.034 4.674 4.640 -0.000 0.000 0.200 174 D C 1.761 178.110 176.300 0.082 0.000 0.976 174 D CA 0.837 54.887 54.000 0.083 0.000 0.831 174 D CB -0.213 40.622 40.800 0.059 0.000 0.974 174 D HN 0.196 nan 8.370 nan 0.000 0.469 175 A N 0.597 123.473 122.820 0.092 0.000 2.015 175 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 175 A C 2.077 179.667 177.584 0.010 0.000 1.163 175 A CA 0.737 52.809 52.037 0.058 0.000 0.646 175 A CB -0.494 18.557 19.000 0.084 0.000 0.806 175 A HN 0.228 nan 8.150 nan 0.000 0.448 176 L N -0.103 121.166 121.223 0.077 0.000 1.976 176 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 176 L C 2.220 179.065 176.870 -0.042 0.000 1.071 176 L CA 1.877 56.701 54.840 -0.026 0.000 0.746 176 L CB -0.590 41.545 42.059 0.126 0.000 0.890 176 L HN 0.392 nan 8.230 nan 0.000 0.432 177 L N -0.627 120.625 121.223 0.049 0.000 2.201 177 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 177 L C 2.121 179.118 176.870 0.212 0.000 1.105 177 L CA 0.785 55.703 54.840 0.132 0.000 0.775 177 L CB -0.842 41.360 42.059 0.238 0.000 0.913 177 L HN 0.306 nan 8.230 nan 0.000 0.440 178 D N -0.094 120.372 120.400 0.110 0.000 2.117 178 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 178 D C 2.381 178.698 176.300 0.028 0.000 0.982 178 D CA 0.814 54.863 54.000 0.082 0.000 0.828 178 D CB -0.041 40.778 40.800 0.031 0.000 0.967 178 D HN 0.064 nan 8.370 nan 0.000 0.464 179 R N 0.584 121.053 120.500 -0.052 0.000 2.081 179 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 179 R C 2.267 178.506 176.300 -0.101 0.000 1.131 179 R CA 0.280 56.315 56.100 -0.109 0.000 0.960 179 R CB -0.852 29.330 30.300 -0.198 0.000 0.856 179 R HN 0.272 nan 8.270 nan 0.000 0.436 180 I N 0.166 120.657 120.570 -0.132 0.000 2.142 180 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 180 I C 1.970 178.005 176.117 -0.138 0.000 1.078 180 I CA 1.661 62.832 61.300 -0.214 0.000 1.343 180 I CB -1.096 36.677 38.000 -0.380 0.000 1.046 180 I HN 0.233 nan 8.210 nan 0.000 0.405 181 H N 0.199 119.291 119.070 0.036 0.000 2.428 181 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 181 H C 1.703 177.054 175.328 0.039 0.000 1.062 181 H CA 1.264 57.358 56.048 0.077 0.000 1.350 181 H CB 0.027 29.840 29.762 0.086 0.000 1.403 181 H HN 0.260 nan 8.280 nan 0.000 0.533 182 D N -0.133 120.334 120.400 0.112 0.000 2.219 182 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 182 D C 1.798 178.114 176.300 0.027 0.000 0.970 182 D CA 0.392 54.424 54.000 0.053 0.000 0.851 182 D CB -0.025 40.786 40.800 0.018 0.000 0.943 182 D HN 0.181 nan 8.370 nan 0.000 0.488 183 L N 0.330 121.556 121.223 0.006 0.000 2.131 183 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 183 L C 2.274 179.149 176.870 0.009 0.000 1.087 183 L CA 0.959 55.793 54.840 -0.010 0.000 0.767 183 L CB -0.351 41.681 42.059 -0.046 0.000 0.917 183 L HN 0.024 nan 8.230 nan 0.000 0.441 184 V N -3.259 116.675 119.914 0.033 0.000 2.649 184 V HA 0.074 4.194 4.120 -0.000 0.000 0.248 184 V C 1.178 177.305 176.094 0.056 0.000 1.054 184 V CA 0.343 62.676 62.300 0.055 0.000 1.073 184 V CB -0.809 31.074 31.823 0.099 0.000 0.699 184 V HN 0.318 nan 8.190 nan 0.000 0.463 185 N N 0.000 118.740 118.700 0.066 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.083 53.050 0.055 0.000 0.885 185 N CB 0.000 38.529 38.487 0.069 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667