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 3bik_1_C DATA FIRST_RESID 30 DATA SEQUENCE GPWRSLTFYP AWLTVSEGAN ATFTcSLSNW SEDLMLNWNR LSPSNQTEKQ DATA SEQUENCE AAFSNGLSQP VQDARFQIIQ LPNRHDFHMN ILDTRRNDSG IYLcGAISLH DATA SEQUENCE PKAKIEESPG AELVVTER 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 30 G C 0.000 174.443 174.900 -0.762 0.000 0.946 30 G CA 0.000 44.847 45.100 -0.421 0.000 0.502 31 P HA 0.559 nan 4.420 nan 0.000 0.280 31 P C -1.222 175.792 177.300 -0.477 0.000 1.272 31 P CA -0.569 62.225 63.100 -0.509 0.000 0.819 31 P CB 1.121 32.723 31.700 -0.164 0.000 1.122 32 W N 1.062 122.366 121.300 0.008 0.000 2.466 32 W HA 0.393 5.053 4.660 -0.001 0.000 0.303 32 W C 0.109 176.638 176.519 0.015 0.000 0.999 32 W CA -0.433 56.919 57.345 0.011 0.000 1.437 32 W CB 1.561 31.027 29.460 0.009 0.000 1.274 32 W HN 0.392 nan 8.180 nan 0.000 0.417 33 R N 2.202 122.809 120.500 0.179 0.000 2.562 33 R HA 0.540 4.881 4.340 0.002 0.000 0.298 33 R C -0.182 176.185 176.300 0.113 0.000 0.961 33 R CA -0.088 56.091 56.100 0.131 0.000 0.881 33 R CB 1.653 32.009 30.300 0.093 0.000 1.159 33 R HN 0.341 nan 8.270 nan 0.000 0.450 34 S N 4.986 120.748 115.700 0.102 0.000 2.568 34 S HA 0.661 5.132 4.470 0.002 0.000 0.293 34 S C -0.566 174.088 174.600 0.090 0.000 1.089 34 S CA -0.965 57.289 58.200 0.089 0.000 0.945 34 S CB 1.369 64.618 63.200 0.083 0.000 1.077 34 S HN 0.519 nan 8.310 nan 0.000 0.485 35 L N 0.793 122.070 121.223 0.091 0.000 2.381 35 L HA 0.843 5.184 4.340 0.002 0.000 0.268 35 L C -0.271 176.687 176.870 0.147 0.000 0.997 35 L CA -0.962 53.944 54.840 0.110 0.000 0.818 35 L CB 1.937 44.042 42.059 0.077 0.000 1.310 35 L HN 0.863 nan 8.230 nan 0.000 0.416 36 T N -1.341 113.340 114.554 0.211 0.000 2.888 36 T HA 0.681 5.032 4.350 0.002 0.000 0.284 36 T C -0.955 173.996 174.700 0.418 0.000 1.017 36 T CA -0.512 61.770 62.100 0.303 0.000 1.022 36 T CB 2.139 71.195 68.868 0.315 0.000 1.013 36 T HN 0.569 nan 8.240 nan 0.000 0.465 37 F N 3.807 123.876 119.950 0.199 0.000 2.828 37 F HA 0.522 5.049 4.527 -0.001 0.000 0.355 37 F C -1.681 174.218 175.800 0.166 0.000 1.200 37 F CA -1.222 56.817 58.000 0.066 0.000 1.062 37 F CB 1.006 39.992 39.000 -0.024 0.000 1.351 37 F HN 0.839 nan 8.300 nan 0.000 0.504 38 Y N 4.114 124.396 120.300 -0.030 0.000 2.545 38 Y HA 0.860 5.409 4.550 -0.003 0.000 0.348 38 Y C -3.144 172.782 175.900 0.042 0.000 1.002 38 Y CA -3.565 54.545 58.100 0.016 0.000 1.039 38 Y CB 0.780 39.279 38.460 0.065 0.000 1.271 38 Y HN 0.180 nan 8.280 nan 0.000 0.467 39 P HA 0.239 nan 4.420 nan 0.000 0.274 39 P C 0.226 177.696 177.300 0.282 0.000 1.231 39 P CA 0.011 63.281 63.100 0.283 0.000 0.790 39 P CB 1.386 33.204 31.700 0.196 0.000 0.951 40 A N 1.101 124.077 122.820 0.260 0.000 2.024 40 A HA -0.096 4.225 4.320 0.002 0.000 0.220 40 A C 0.314 178.110 177.584 0.352 0.000 1.164 40 A CA 1.096 53.282 52.037 0.248 0.000 0.643 40 A CB -0.953 18.177 19.000 0.217 0.000 0.806 40 A HN 0.671 nan 8.150 nan 0.000 0.451 41 W N -1.187 120.209 121.300 0.160 0.000 2.884 41 W HA 0.547 5.207 4.660 0.001 0.000 0.336 41 W C -1.864 174.734 176.519 0.130 0.000 1.038 41 W CA -0.818 56.621 57.345 0.156 0.000 1.247 41 W CB 1.405 30.925 29.460 0.100 0.000 1.351 41 W HN 0.056 nan 8.180 nan 0.000 0.446 42 L N 5.836 126.828 121.223 -0.386 0.000 2.385 42 L HA 0.736 5.077 4.340 0.002 0.000 0.273 42 L C -0.753 175.667 176.870 -0.750 0.000 0.990 42 L CA -0.207 54.364 54.840 -0.448 0.000 0.821 42 L CB 2.387 44.194 42.059 -0.419 0.000 1.279 42 L HN 0.299 nan 8.230 nan 0.000 0.412 43 T N 4.691 118.881 114.554 -0.606 0.000 2.807 43 T HA 0.744 5.095 4.350 0.002 0.000 0.279 43 T C -1.230 173.334 174.700 -0.227 0.000 0.993 43 T CA -0.250 61.584 62.100 -0.443 0.000 0.970 43 T CB 0.792 69.446 68.868 -0.356 0.000 0.950 43 T HN 0.756 nan 8.240 nan 0.000 0.441 44 V N 2.851 122.656 119.914 -0.182 0.000 2.789 44 V HA 0.859 4.980 4.120 0.002 0.000 0.311 44 V C -0.028 176.015 176.094 -0.085 0.000 1.073 44 V CA -0.990 61.230 62.300 -0.133 0.000 0.921 44 V CB 1.740 33.468 31.823 -0.159 0.000 1.009 44 V HN 0.973 nan 8.190 nan 0.000 0.426 45 S N 2.214 117.876 115.700 -0.062 0.000 2.564 45 S HA 0.331 4.802 4.470 0.002 0.000 0.278 45 S C 0.091 174.665 174.600 -0.042 0.000 1.333 45 S CA -0.251 57.925 58.200 -0.040 0.000 1.048 45 S CB 0.743 63.926 63.200 -0.029 0.000 0.900 45 S HN 1.174 nan 8.310 nan 0.000 0.505 46 E N 1.104 121.286 120.200 -0.029 0.000 2.608 46 E HA 0.264 4.615 4.350 0.002 0.000 0.259 46 E C 1.368 177.950 176.600 -0.029 0.000 0.951 46 E CA 1.022 57.406 56.400 -0.025 0.000 0.945 46 E CB -0.502 29.191 29.700 -0.012 0.000 0.916 46 E HN 1.072 nan 8.360 nan 0.000 0.477 47 G N 2.442 111.221 108.800 -0.034 0.000 2.313 47 G HA2 -0.257 3.704 3.960 0.002 0.000 0.215 47 G HA3 -0.257 3.704 3.960 0.002 0.000 0.215 47 G C 0.247 175.118 174.900 -0.047 0.000 1.023 47 G CA -0.011 45.068 45.100 -0.035 0.000 0.626 47 G HN 0.924 nan 8.290 nan 0.000 0.503 48 A N 0.284 123.069 122.820 -0.058 0.000 2.271 48 A HA 0.690 5.011 4.320 0.002 0.000 0.288 48 A C 0.215 177.743 177.584 -0.094 0.000 1.094 48 A CA -0.231 51.763 52.037 -0.072 0.000 0.828 48 A CB 0.345 19.300 19.000 -0.075 0.000 1.091 48 A HN 0.369 nan 8.150 nan 0.000 0.493 49 N N 0.244 118.882 118.700 -0.104 0.000 2.518 49 N HA 0.493 5.234 4.740 0.002 0.000 0.283 49 N C -0.339 175.067 175.510 -0.174 0.000 1.119 49 N CA 0.175 53.147 53.050 -0.129 0.000 0.983 49 N CB 1.548 39.968 38.487 -0.112 0.000 1.139 49 N HN 0.756 nan 8.380 nan 0.000 0.465 50 A N 1.111 123.807 122.820 -0.207 0.000 2.312 50 A HA 0.698 5.019 4.320 0.002 0.000 0.326 50 A C -0.288 177.092 177.584 -0.340 0.000 1.172 50 A CA -0.408 51.449 52.037 -0.299 0.000 0.821 50 A CB 0.700 19.524 19.000 -0.294 0.000 1.166 50 A HN 0.511 nan 8.150 nan 0.000 0.493 51 T N 2.226 116.478 114.554 -0.504 0.000 2.949 51 T HA 0.533 4.884 4.350 0.002 0.000 0.300 51 T C -1.000 173.272 174.700 -0.713 0.000 0.988 51 T CA 0.044 61.837 62.100 -0.512 0.000 0.993 51 T CB 0.184 68.742 68.868 -0.518 0.000 0.984 51 T HN 0.385 nan 8.240 nan 0.000 0.442 52 F N 1.274 120.984 119.950 -0.401 0.000 2.432 52 F HA 0.553 5.079 4.527 -0.000 0.000 0.329 52 F C 1.085 176.617 175.800 -0.447 0.000 1.076 52 F CA -0.829 56.838 58.000 -0.554 0.000 1.018 52 F CB 1.606 40.042 39.000 -0.941 0.000 1.201 52 F HN 0.279 nan 8.300 nan 0.000 0.489 53 T N 1.456 115.795 114.554 -0.358 0.000 2.758 53 T HA 0.222 4.573 4.350 0.002 0.000 0.285 53 T C -1.001 173.622 174.700 -0.129 0.000 0.981 53 T CA -0.433 61.481 62.100 -0.309 0.000 0.965 53 T CB 0.806 69.270 68.868 -0.674 0.000 0.927 53 T HN 0.699 nan 8.240 nan 0.000 0.448 54 c N 4.453 123.142 118.600 0.149 0.000 2.239 54 c HA 0.723 5.294 4.570 0.002 0.000 0.325 54 c C 0.518 174.750 174.090 0.237 0.000 1.231 54 c CA -0.424 56.048 56.329 0.239 0.000 1.652 54 c CB -1.062 41.468 42.510 0.034 0.000 2.284 54 c HN 0.843 nan 8.230 nan 0.000 0.499 55 S N 6.532 122.385 115.700 0.255 0.000 2.478 55 S HA 0.744 5.215 4.470 0.002 0.000 0.312 55 S C -0.855 173.885 174.600 0.234 0.000 1.094 55 S CA -0.597 57.777 58.200 0.290 0.000 1.081 55 S CB 0.449 63.871 63.200 0.370 0.000 1.007 55 S HN 0.766 nan 8.310 nan 0.000 0.475 56 L N 4.235 125.599 121.223 0.235 0.000 2.334 56 L HA 0.472 4.813 4.340 0.002 0.000 0.276 56 L C 1.512 178.391 176.870 0.016 0.000 1.014 56 L CA -0.775 54.166 54.840 0.168 0.000 0.815 56 L CB 1.848 44.072 42.059 0.274 0.000 1.268 56 L HN 0.848 nan 8.230 nan 0.000 0.428 57 S N 1.010 116.720 115.700 0.016 0.000 2.447 57 S HA -0.068 4.403 4.470 0.002 0.000 0.233 57 S C 0.430 175.019 174.600 -0.018 0.000 1.006 57 S CA 0.633 58.804 58.200 -0.049 0.000 0.957 57 S CB -0.528 62.683 63.200 0.019 0.000 0.773 57 S HN 0.894 nan 8.310 nan 0.000 0.507 58 N N -1.401 117.352 118.700 0.088 0.000 2.504 58 N HA 0.490 5.231 4.740 0.002 0.000 0.268 58 N C -1.838 173.847 175.510 0.292 0.000 1.184 58 N CA -0.858 52.289 53.050 0.162 0.000 0.875 58 N CB 0.298 38.862 38.487 0.128 0.000 1.630 58 N HN 0.376 nan 8.380 nan 0.000 0.486 59 W N 1.706 123.089 121.300 0.138 0.000 3.138 59 W HA 0.735 5.394 4.660 -0.002 0.000 0.331 59 W C -1.208 175.392 176.519 0.135 0.000 1.166 59 W CA -0.249 57.197 57.345 0.168 0.000 1.212 59 W CB 1.881 31.489 29.460 0.246 0.000 1.399 59 W HN 0.881 nan 8.180 nan 0.000 0.514 60 S N 1.457 116.707 115.700 -0.749 0.000 2.651 60 S HA 0.309 4.780 4.470 0.002 0.000 0.279 60 S C 0.326 173.881 174.600 -1.743 0.000 1.148 60 S CA -0.345 57.316 58.200 -0.898 0.000 0.837 60 S CB 1.848 64.827 63.200 -0.369 0.000 1.138 60 S HN 0.717 nan 8.310 nan 0.000 0.478 61 E N 0.577 120.140 120.200 -1.062 0.000 2.347 61 E HA -0.150 4.201 4.350 0.002 0.000 0.196 61 E C 0.913 177.355 176.600 -0.264 0.000 1.008 61 E CA 1.186 57.218 56.400 -0.613 0.000 0.852 61 E CB -0.553 29.112 29.700 -0.057 0.000 0.783 61 E HN 0.766 nan 8.360 nan 0.000 0.505 62 D N 0.907 121.174 120.400 -0.220 0.000 2.309 62 D HA -0.133 4.508 4.640 0.002 0.000 0.212 62 D C 0.474 176.730 176.300 -0.072 0.000 0.968 62 D CA 0.316 54.284 54.000 -0.054 0.000 0.882 62 D CB -0.044 40.856 40.800 0.166 0.000 0.918 62 D HN 0.173 nan 8.370 nan 0.000 0.503 63 L N 0.654 121.766 121.223 -0.184 0.000 2.439 63 L HA 0.247 4.588 4.340 0.002 0.000 0.269 63 L C 0.345 177.255 176.870 0.067 0.000 1.179 63 L CA -0.076 54.716 54.840 -0.080 0.000 0.828 63 L CB 1.094 43.057 42.059 -0.160 0.000 1.106 63 L HN 0.047 nan 8.230 nan 0.000 0.467 64 M N 3.580 123.219 119.600 0.066 0.000 2.294 64 M HA 0.451 4.932 4.480 0.002 0.000 0.335 64 M C -1.530 174.817 176.300 0.078 0.000 1.079 64 M CA -0.250 55.107 55.300 0.095 0.000 0.982 64 M CB 0.995 33.621 32.600 0.043 0.000 1.651 64 M HN 0.361 nan 8.290 nan 0.000 0.437 65 L N 5.142 126.421 121.223 0.094 0.000 2.272 65 L HA 0.488 4.829 4.340 0.002 0.000 0.289 65 L C -0.908 175.970 176.870 0.013 0.000 1.032 65 L CA -0.638 54.183 54.840 -0.031 0.000 0.810 65 L CB 1.307 43.206 42.059 -0.267 0.000 1.205 65 L HN 0.784 nan 8.230 nan 0.000 0.422 66 N N 2.864 121.559 118.700 -0.008 0.000 2.405 66 N HA 0.335 5.076 4.740 0.002 0.000 0.299 66 N C -1.276 174.281 175.510 0.077 0.000 1.075 66 N CA -0.372 52.706 53.050 0.048 0.000 0.884 66 N CB 1.896 40.402 38.487 0.032 0.000 1.194 66 N HN 0.400 nan 8.380 nan 0.000 0.491 67 W N 2.490 123.751 121.300 -0.065 0.000 2.417 67 W HA 0.456 5.121 4.660 0.007 0.000 0.315 67 W C -1.206 175.309 176.519 -0.006 0.000 1.045 67 W CA -0.660 56.649 57.345 -0.060 0.000 1.221 67 W CB 0.158 29.640 29.460 0.037 0.000 1.309 67 W HN 0.354 nan 8.180 nan 0.000 0.453 68 N N 4.143 123.046 118.700 0.338 0.000 2.272 68 N HA 0.423 5.164 4.740 0.002 0.000 0.305 68 N C -1.201 174.423 175.510 0.190 0.000 1.103 68 N CA -0.809 52.324 53.050 0.140 0.000 0.791 68 N CB 2.273 40.798 38.487 0.064 0.000 1.356 68 N HN 0.416 nan 8.380 nan 0.000 0.486 69 R N 1.788 122.298 120.500 0.016 0.000 2.387 69 R HA 0.449 4.790 4.340 0.002 0.000 0.314 69 R C -0.471 175.737 176.300 -0.153 0.000 0.958 69 R CA -0.540 55.469 56.100 -0.150 0.000 0.846 69 R CB 0.651 30.814 30.300 -0.229 0.000 1.147 69 R HN 0.489 nan 8.270 nan 0.000 0.447 70 L N 2.325 123.444 121.223 -0.173 0.000 2.452 70 L HA 0.234 4.575 4.340 0.002 0.000 0.267 70 L C 0.432 177.236 176.870 -0.110 0.000 1.188 70 L CA -0.022 54.755 54.840 -0.105 0.000 0.821 70 L CB 1.352 43.369 42.059 -0.071 0.000 1.102 70 L HN 0.626 nan 8.230 nan 0.000 0.470 71 S N 1.523 117.181 115.700 -0.070 0.000 2.526 71 S HA 0.568 5.039 4.470 0.002 0.000 0.293 71 S C -2.039 172.537 174.600 -0.040 0.000 1.092 71 S CA -1.269 56.895 58.200 -0.060 0.000 0.980 71 S CB 1.822 64.990 63.200 -0.053 0.000 1.048 71 S HN 0.432 nan 8.310 nan 0.000 0.483 72 P HA 0.147 nan 4.420 nan 0.000 0.253 72 P C 0.506 177.795 177.300 -0.017 0.000 1.260 72 P CA 0.170 63.257 63.100 -0.021 0.000 0.800 72 P CB -0.039 31.651 31.700 -0.016 0.000 1.162 73 S N -1.708 113.979 115.700 -0.021 0.000 2.593 73 S HA 0.156 4.627 4.470 0.002 0.000 0.236 73 S C 0.696 175.285 174.600 -0.018 0.000 0.991 73 S CA -0.405 57.784 58.200 -0.018 0.000 0.963 73 S CB -0.752 62.437 63.200 -0.019 0.000 0.865 73 S HN -0.060 nan 8.310 nan 0.000 0.488 74 N N 0.761 119.449 118.700 -0.020 0.000 2.909 74 N HA -0.179 4.562 4.740 0.002 0.000 0.242 74 N C -0.661 174.836 175.510 -0.021 0.000 0.975 74 N CA 1.094 54.133 53.050 -0.018 0.000 0.921 74 N CB -1.388 37.092 38.487 -0.012 0.000 1.112 74 N HN 0.670 nan 8.380 nan 0.000 0.581 75 Q N 1.104 120.888 119.800 -0.027 0.000 2.810 75 Q HA 0.232 4.573 4.340 0.002 0.000 0.236 75 Q C -0.424 175.553 176.000 -0.039 0.000 1.278 75 Q CA 0.006 55.791 55.803 -0.030 0.000 1.065 75 Q CB 0.465 29.185 28.738 -0.029 0.000 1.364 75 Q HN 0.075 nan 8.270 nan 0.000 0.570 76 T N 2.130 116.662 114.554 -0.037 0.000 2.905 76 T HA -0.045 4.306 4.350 0.002 0.000 0.299 76 T C -0.016 174.653 174.700 -0.052 0.000 1.024 76 T CA 0.550 62.624 62.100 -0.043 0.000 1.151 76 T CB 0.251 69.101 68.868 -0.029 0.000 0.987 76 T HN 0.387 nan 8.240 nan 0.000 0.535 77 E N 2.076 122.233 120.200 -0.071 0.000 2.145 77 E HA 0.272 4.623 4.350 0.002 0.000 0.270 77 E C -0.217 176.322 176.600 -0.101 0.000 0.906 77 E CA -0.715 55.631 56.400 -0.090 0.000 0.761 77 E CB 1.378 31.008 29.700 -0.116 0.000 1.116 77 E HN 0.371 nan 8.360 nan 0.000 0.408 78 K N 2.555 122.903 120.400 -0.086 0.000 2.412 78 K HA 0.002 4.323 4.320 0.002 0.000 0.281 78 K C 0.427 176.922 176.600 -0.175 0.000 1.027 78 K CA 0.124 56.362 56.287 -0.083 0.000 0.989 78 K CB 0.619 33.094 32.500 -0.042 0.000 0.935 78 K HN 0.529 nan 8.250 nan 0.000 0.475 79 Q N 1.354 121.005 119.800 -0.250 0.000 2.387 79 Q HA 0.191 4.532 4.340 0.002 0.000 0.212 79 Q C -0.023 175.821 176.000 -0.259 0.000 0.925 79 Q CA 0.516 56.007 55.803 -0.521 0.000 0.901 79 Q CB 0.823 28.920 28.738 -1.068 0.000 1.020 79 Q HN 0.643 nan 8.270 nan 0.000 0.545 80 A N -0.235 122.586 122.820 0.000 0.000 2.602 80 A HA 0.827 5.148 4.320 0.002 0.000 0.290 80 A C -1.680 176.023 177.584 0.198 0.000 1.114 80 A CA -0.035 52.099 52.037 0.162 0.000 0.683 80 A CB 1.446 20.662 19.000 0.359 0.000 1.281 80 A HN 0.109 nan 8.150 nan 0.000 0.416 81 A N -0.265 122.663 122.820 0.181 0.000 2.515 81 A HA 0.786 5.107 4.320 0.002 0.000 0.298 81 A C -1.611 176.100 177.584 0.211 0.000 1.059 81 A CA -0.330 51.804 52.037 0.162 0.000 0.698 81 A CB 1.057 20.110 19.000 0.088 0.000 1.289 81 A HN 1.783 nan 8.150 nan 0.000 0.404 82 F N 2.459 122.437 119.950 0.047 0.000 2.496 82 F HA 0.636 5.165 4.527 0.004 0.000 0.341 82 F C 0.181 176.037 175.800 0.094 0.000 1.134 82 F CA 0.304 58.348 58.000 0.073 0.000 0.968 82 F CB 1.591 40.620 39.000 0.048 0.000 1.205 82 F HN 0.865 nan 8.300 nan 0.000 0.436 83 S N 3.828 119.423 115.700 -0.175 0.000 2.625 83 S HA 0.396 4.867 4.470 0.002 0.000 0.271 83 S C -0.772 173.701 174.600 -0.212 0.000 1.161 83 S CA -0.987 57.178 58.200 -0.059 0.000 0.820 83 S CB 1.583 64.793 63.200 0.016 0.000 1.137 83 S HN 0.702 nan 8.310 nan 0.000 0.470 84 N N 0.655 119.324 118.700 -0.051 0.000 2.716 84 N HA -0.188 4.553 4.740 0.002 0.000 0.250 84 N C 0.963 176.416 175.510 -0.094 0.000 1.033 84 N CA 1.388 54.416 53.050 -0.037 0.000 0.727 84 N CB -1.741 36.719 38.487 -0.045 0.000 0.950 84 N HN 1.994 nan 8.380 nan 0.000 0.541 85 G N -1.114 107.624 108.800 -0.103 0.000 2.203 85 G HA2 -0.298 3.663 3.960 0.002 0.000 0.263 85 G HA3 -0.298 3.663 3.960 0.002 0.000 0.263 85 G C -0.091 174.584 174.900 -0.375 0.000 1.012 85 G CA 0.770 45.824 45.100 -0.077 0.000 0.749 85 G HN 0.489 nan 8.290 nan 0.000 0.512 86 L N -0.258 120.462 121.223 -0.839 0.000 2.445 86 L HA 0.643 4.984 4.340 0.002 0.000 0.262 86 L C 0.163 176.695 176.870 -0.563 0.000 0.974 86 L CA -0.823 53.711 54.840 -0.510 0.000 0.822 86 L CB 2.346 44.275 42.059 -0.216 0.000 1.339 86 L HN 0.167 nan 8.230 nan 0.000 0.409 87 S N 2.515 118.172 115.700 -0.071 0.000 2.475 87 S HA 0.448 4.919 4.470 0.002 0.000 0.281 87 S C -0.792 173.869 174.600 0.103 0.000 1.198 87 S CA -0.574 57.729 58.200 0.173 0.000 1.063 87 S CB 0.670 64.093 63.200 0.372 0.000 0.972 87 S HN 0.512 nan 8.310 nan 0.000 0.486 88 Q N 5.155 125.016 119.800 0.102 0.000 2.309 88 Q HA 0.399 4.740 4.340 0.002 0.000 0.270 88 Q C -2.606 173.452 176.000 0.097 0.000 1.023 88 Q CA -2.089 53.757 55.803 0.071 0.000 0.758 88 Q CB 2.010 30.765 28.738 0.028 0.000 1.247 88 Q HN 0.571 nan 8.270 nan 0.000 0.455 89 P HA 0.109 nan 4.420 nan 0.000 0.274 89 P C 0.483 177.798 177.300 0.024 0.000 1.231 89 P CA -0.268 62.882 63.100 0.083 0.000 0.790 89 P CB 1.459 33.218 31.700 0.099 0.000 0.951 90 V N 2.188 122.086 119.914 -0.026 0.000 2.300 90 V HA -0.175 3.946 4.120 0.002 0.000 0.241 90 V C 2.254 178.319 176.094 -0.049 0.000 1.034 90 V CA 2.443 64.715 62.300 -0.048 0.000 1.021 90 V CB -1.059 30.713 31.823 -0.085 0.000 0.662 90 V HN 0.691 nan 8.190 nan 0.000 0.458 91 Q N -1.518 118.236 119.800 -0.076 0.000 2.313 91 Q HA 0.238 4.579 4.340 0.002 0.000 0.263 91 Q C 0.052 176.041 176.000 -0.018 0.000 0.820 91 Q CA -0.004 55.769 55.803 -0.051 0.000 0.974 91 Q CB 0.709 29.407 28.738 -0.067 0.000 1.156 91 Q HN 0.442 nan 8.270 nan 0.000 0.517 92 D N 0.326 120.720 120.400 -0.010 0.000 2.408 92 D HA 0.448 5.089 4.640 0.002 0.000 0.243 92 D C -0.050 176.348 176.300 0.163 0.000 1.075 92 D CA -0.319 53.735 54.000 0.090 0.000 0.832 92 D CB 2.027 42.928 40.800 0.168 0.000 1.162 92 D HN 0.195 nan 8.370 nan 0.000 0.515 93 A N 4.332 127.226 122.820 0.124 0.000 2.168 93 A HA -0.086 4.235 4.320 0.002 0.000 0.215 93 A C 1.878 179.542 177.584 0.133 0.000 1.152 93 A CA 0.713 52.822 52.037 0.120 0.000 0.716 93 A CB -0.139 18.907 19.000 0.077 0.000 0.794 93 A HN 0.624 nan 8.150 nan 0.000 0.465 94 R N -1.488 119.089 120.500 0.129 0.000 2.193 94 R HA -0.060 4.281 4.340 0.002 0.000 0.229 94 R C -0.559 175.718 176.300 -0.039 0.000 1.110 94 R CA 0.494 56.607 56.100 0.021 0.000 0.988 94 R CB -0.246 30.018 30.300 -0.060 0.000 0.871 94 R HN 0.481 nan 8.270 nan 0.000 0.458 95 F N 1.395 121.356 119.950 0.017 0.000 2.421 95 F HA 0.221 4.749 4.527 0.001 0.000 0.358 95 F C 0.366 176.310 175.800 0.240 0.000 1.115 95 F CA 0.099 58.124 58.000 0.043 0.000 1.160 95 F CB 0.878 39.722 39.000 -0.260 0.000 1.123 95 F HN -0.154 nan 8.300 nan 0.000 0.508 96 Q N 3.644 123.759 119.800 0.524 0.000 2.372 96 Q HA 0.622 4.963 4.340 0.002 0.000 0.273 96 Q C -1.109 175.124 176.000 0.388 0.000 1.078 96 Q CA -0.812 55.220 55.803 0.381 0.000 0.806 96 Q CB 3.274 32.146 28.738 0.223 0.000 1.332 96 Q HN 0.538 nan 8.270 nan 0.000 0.435 97 I N 3.374 124.148 120.570 0.340 0.000 2.389 97 I HA 0.399 4.570 4.170 0.002 0.000 0.288 97 I C -0.686 175.575 176.117 0.240 0.000 0.999 97 I CA -0.759 60.693 61.300 0.254 0.000 1.129 97 I CB 1.259 39.426 38.000 0.279 0.000 1.288 97 I HN 0.372 nan 8.210 nan 0.000 0.444 98 I N 5.798 126.441 120.570 0.121 0.000 2.378 98 I HA 0.271 4.442 4.170 0.002 0.000 0.291 98 I C 0.079 176.091 176.117 -0.175 0.000 0.992 98 I CA -0.478 60.843 61.300 0.033 0.000 1.154 98 I CB 1.603 39.610 38.000 0.011 0.000 1.315 98 I HN 0.680 nan 8.210 nan 0.000 0.448 99 Q N 5.906 125.509 119.800 -0.328 0.000 2.288 99 Q HA 0.408 4.749 4.340 0.002 0.000 0.258 99 Q C -0.986 174.629 176.000 -0.642 0.000 0.957 99 Q CA -0.446 54.873 55.803 -0.806 0.000 0.919 99 Q CB 1.097 29.353 28.738 -0.803 0.000 1.185 99 Q HN 0.548 nan 8.270 nan 0.000 0.408 100 L N 6.016 126.762 121.223 -0.794 0.000 2.453 100 L HA 0.160 4.501 4.340 0.002 0.000 0.261 100 L C -1.511 175.060 176.870 -0.498 0.000 1.179 100 L CA -1.787 52.701 54.840 -0.586 0.000 0.813 100 L CB 0.290 41.995 42.059 -0.589 0.000 1.110 100 L HN 0.650 nan 8.230 nan 0.000 0.466 101 P HA -0.193 nan 4.420 nan 0.000 0.217 101 P C -0.434 176.678 177.300 -0.314 0.000 1.158 101 P CA 1.324 64.260 63.100 -0.274 0.000 0.887 101 P CB -0.231 31.350 31.700 -0.197 0.000 0.792 102 N N -0.204 118.276 118.700 -0.367 0.000 2.405 102 N HA 0.041 4.782 4.740 0.002 0.000 0.260 102 N C 0.646 175.764 175.510 -0.653 0.000 1.152 102 N CA -0.266 52.512 53.050 -0.453 0.000 0.948 102 N CB 0.123 38.317 38.487 -0.487 0.000 1.111 102 N HN -0.142 nan 8.380 nan 0.000 0.485 103 R N 1.175 121.342 120.500 -0.555 0.000 2.341 103 R HA -0.140 4.201 4.340 0.002 0.000 0.213 103 R C 0.426 176.123 176.300 -1.005 0.000 1.082 103 R CA 0.816 56.444 56.100 -0.787 0.000 1.017 103 R CB -0.980 28.937 30.300 -0.639 0.000 0.860 103 R HN 0.889 nan 8.270 nan 0.000 0.473 104 H N -1.707 117.075 119.070 -0.480 0.000 2.539 104 H HA 0.283 4.836 4.556 -0.005 0.000 0.269 104 H C -0.589 174.613 175.328 -0.209 0.000 0.980 104 H CA -0.744 55.162 56.048 -0.237 0.000 1.152 104 H CB 0.057 29.866 29.762 0.077 0.000 1.407 104 H HN -0.162 nan 8.280 nan 0.000 0.564 105 D N 0.366 120.523 120.400 -0.406 0.000 2.252 105 D HA 0.385 5.026 4.640 0.002 0.000 0.245 105 D C -0.874 175.002 176.300 -0.706 0.000 1.009 105 D CA -0.409 53.444 54.000 -0.245 0.000 0.870 105 D CB 1.520 42.239 40.800 -0.135 0.000 1.251 105 D HN 0.109 nan 8.370 nan 0.000 0.460 106 F N 0.256 120.057 119.950 -0.249 0.000 2.578 106 F HA 0.253 4.787 4.527 0.011 0.000 0.311 106 F C 0.146 175.848 175.800 -0.163 0.000 1.094 106 F CA -0.877 56.941 58.000 -0.304 0.000 0.923 106 F CB 1.502 40.307 39.000 -0.326 0.000 1.230 106 F HN 0.132 nan 8.300 nan 0.000 0.450 107 H N 2.720 121.749 119.070 -0.067 0.000 2.562 107 H HA 0.445 5.004 4.556 0.006 0.000 0.314 107 H C -0.645 174.600 175.328 -0.139 0.000 1.079 107 H CA -0.659 55.321 56.048 -0.113 0.000 1.349 107 H CB 1.410 31.102 29.762 -0.115 0.000 1.432 107 H HN 0.397 nan 8.280 nan 0.000 0.479 108 M N 3.817 123.323 119.600 -0.155 0.000 2.080 108 M HA 0.201 4.682 4.480 0.002 0.000 0.350 108 M C -0.431 175.674 176.300 -0.325 0.000 1.143 108 M CA -0.361 54.581 55.300 -0.597 0.000 1.064 108 M CB 0.088 31.897 32.600 -1.318 0.000 1.429 108 M HN 0.342 nan 8.290 nan 0.000 0.418 109 N N 4.156 122.864 118.700 0.014 0.000 2.400 109 N HA 0.520 5.261 4.740 0.002 0.000 0.288 109 N C -0.984 174.622 175.510 0.160 0.000 1.024 109 N CA -0.239 52.852 53.050 0.068 0.000 0.894 109 N CB 1.762 40.262 38.487 0.022 0.000 1.173 109 N HN 0.556 nan 8.380 nan 0.000 0.487 110 I N 3.012 123.556 120.570 -0.043 0.000 2.359 110 I HA 0.272 4.443 4.170 0.002 0.000 0.284 110 I C 0.116 176.097 176.117 -0.228 0.000 1.018 110 I CA -0.580 60.513 61.300 -0.346 0.000 1.173 110 I CB 0.823 38.508 38.000 -0.525 0.000 1.326 110 I HN 0.184 nan 8.210 nan 0.000 0.462 111 L N 5.237 126.353 121.223 -0.178 0.000 2.417 111 L HA 0.241 4.582 4.340 0.002 0.000 0.268 111 L C 0.761 177.564 176.870 -0.111 0.000 1.158 111 L CA -0.361 54.412 54.840 -0.111 0.000 0.819 111 L CB 0.175 42.197 42.059 -0.060 0.000 1.112 111 L HN 0.636 nan 8.230 nan 0.000 0.458 112 D N 2.033 122.383 120.400 -0.082 0.000 2.802 112 D HA -0.151 4.490 4.640 0.002 0.000 0.229 112 D C 0.192 176.450 176.300 -0.069 0.000 1.203 112 D CA 0.800 54.763 54.000 -0.062 0.000 0.712 112 D CB -0.252 40.525 40.800 -0.039 0.000 0.973 112 D HN 0.841 nan 8.370 nan 0.000 0.407 113 T N -0.312 114.190 114.554 -0.087 0.000 2.939 113 T HA 0.182 4.533 4.350 0.002 0.000 0.312 113 T C 0.821 175.502 174.700 -0.033 0.000 1.064 113 T CA 0.008 62.062 62.100 -0.076 0.000 1.136 113 T CB 0.964 69.784 68.868 -0.079 0.000 1.035 113 T HN 0.358 nan 8.240 nan 0.000 0.538 114 R N 1.609 122.106 120.500 -0.005 0.000 2.832 114 R HA 0.490 4.831 4.340 0.002 0.000 0.271 114 R C 1.242 177.559 176.300 0.029 0.000 0.996 114 R CA -1.313 54.797 56.100 0.015 0.000 0.977 114 R CB 0.900 31.219 30.300 0.032 0.000 1.168 114 R HN 0.367 nan 8.270 nan 0.000 0.482 115 R N 1.187 121.702 120.500 0.026 0.000 2.134 115 R HA -0.185 4.156 4.340 0.002 0.000 0.248 115 R C 1.143 177.472 176.300 0.049 0.000 1.143 115 R CA 1.764 57.883 56.100 0.031 0.000 0.957 115 R CB -0.782 29.534 30.300 0.026 0.000 0.867 115 R HN 0.567 nan 8.270 nan 0.000 0.441 116 N N 1.110 119.843 118.700 0.054 0.000 2.573 116 N HA -0.086 4.655 4.740 0.002 0.000 0.187 116 N C 0.531 176.110 175.510 0.114 0.000 1.107 116 N CA 0.663 53.753 53.050 0.067 0.000 0.918 116 N CB -0.179 38.340 38.487 0.055 0.000 0.966 116 N HN 0.186 nan 8.380 nan 0.000 0.448 117 D N -0.566 119.919 120.400 0.141 0.000 2.371 117 D HA 0.010 4.651 4.640 0.002 0.000 0.221 117 D C -0.024 176.445 176.300 0.282 0.000 0.986 117 D CA 0.416 54.563 54.000 0.246 0.000 0.899 117 D CB -0.064 40.836 40.800 0.167 0.000 0.902 117 D HN 0.036 nan 8.370 nan 0.000 0.530 118 S N -0.037 115.759 115.700 0.161 0.000 2.562 118 S HA 0.482 4.953 4.470 0.002 0.000 0.281 118 S C 0.758 175.414 174.600 0.093 0.000 1.333 118 S CA 0.124 58.405 58.200 0.135 0.000 1.052 118 S CB 1.479 64.723 63.200 0.073 0.000 0.884 118 S HN 0.422 nan 8.310 nan 0.000 0.506 119 G N 1.120 109.958 108.800 0.062 0.000 2.343 119 G HA2 0.363 4.324 3.960 0.002 0.000 0.289 119 G HA3 0.363 4.324 3.960 0.002 0.000 0.289 119 G C -2.065 172.736 174.900 -0.165 0.000 1.295 119 G CA -0.971 44.049 45.100 -0.133 0.000 0.869 119 G HN 0.537 nan 8.290 nan 0.000 0.522 120 I N 0.744 121.139 120.570 -0.291 0.000 2.378 120 I HA 0.617 4.788 4.170 0.002 0.000 0.291 120 I C -0.745 175.197 176.117 -0.292 0.000 0.992 120 I CA -0.531 60.681 61.300 -0.147 0.000 1.154 120 I CB 1.458 39.443 38.000 -0.026 0.000 1.315 120 I HN 0.481 nan 8.210 nan 0.000 0.448 121 Y N 5.895 126.266 120.300 0.118 0.000 2.621 121 Y HA 0.836 5.387 4.550 0.002 0.000 0.334 121 Y C -0.094 175.960 175.900 0.258 0.000 1.074 121 Y CA -1.057 57.183 58.100 0.234 0.000 1.149 121 Y CB 1.752 40.497 38.460 0.475 0.000 1.302 121 Y HN 0.359 nan 8.280 nan 0.000 0.501 122 L N -0.066 121.349 121.223 0.320 0.000 2.622 122 L HA 0.837 5.178 4.340 0.002 0.000 0.258 122 L C -1.405 175.212 176.870 -0.423 0.000 0.996 122 L CA -1.096 53.687 54.840 -0.095 0.000 0.858 122 L CB 1.776 43.847 42.059 0.021 0.000 1.449 122 L HN 0.835 nan 8.230 nan 0.000 0.411 123 c N -0.431 117.671 118.600 -0.830 0.000 2.397 123 c HA 1.018 5.589 4.570 0.002 0.000 0.343 123 c C 0.540 174.476 174.090 -0.257 0.000 1.188 123 c CA 0.129 56.126 56.329 -0.553 0.000 1.992 123 c CB 0.478 42.529 42.510 -0.765 0.000 2.358 123 c HN 1.163 nan 8.230 nan 0.000 0.518 124 G N 0.380 109.090 108.800 -0.151 0.000 2.620 124 G HA2 0.789 4.750 3.960 0.002 0.000 0.301 124 G HA3 0.789 4.750 3.960 0.002 0.000 0.301 124 G C -1.036 173.830 174.900 -0.057 0.000 1.347 124 G CA -0.333 44.720 45.100 -0.078 0.000 0.971 124 G HN 1.540 nan 8.290 nan 0.000 0.488 125 A N 1.581 124.387 122.820 -0.024 0.000 2.288 125 A HA 0.789 5.110 4.320 0.002 0.000 0.320 125 A C -0.287 177.299 177.584 0.004 0.000 1.217 125 A CA -0.569 51.470 52.037 0.003 0.000 0.840 125 A CB 0.490 19.513 19.000 0.038 0.000 1.179 125 A HN 0.637 nan 8.150 nan 0.000 0.504 126 I N 2.552 123.125 120.570 0.005 0.000 2.378 126 I HA 0.310 4.481 4.170 0.002 0.000 0.291 126 I C 0.214 176.329 176.117 -0.004 0.000 0.992 126 I CA -0.391 60.908 61.300 -0.003 0.000 1.154 126 I CB 2.065 40.060 38.000 -0.007 0.000 1.315 126 I HN 0.658 nan 8.210 nan 0.000 0.448 127 S N 6.436 122.132 115.700 -0.006 0.000 2.617 127 S HA 0.662 5.133 4.470 0.002 0.000 0.283 127 S C -0.308 174.275 174.600 -0.028 0.000 1.189 127 S CA -0.809 57.393 58.200 0.003 0.000 1.036 127 S CB 1.843 65.058 63.200 0.025 0.000 1.014 127 S HN 0.434 nan 8.310 nan 0.000 0.522 128 L N 2.624 123.799 121.223 -0.080 0.000 2.935 128 L HA 0.406 4.747 4.340 0.002 0.000 0.243 128 L C -0.351 176.314 176.870 -0.343 0.000 1.313 128 L CA 0.131 54.859 54.840 -0.187 0.000 0.969 128 L CB -0.498 41.430 42.059 -0.217 0.000 1.320 128 L HN 0.703 nan 8.230 nan 0.000 0.511 129 H N 0.327 119.368 119.070 -0.048 0.000 3.021 129 H HA 0.324 4.881 4.556 0.002 0.000 0.293 129 H C -1.810 173.488 175.328 -0.050 0.000 1.244 129 H CA -0.934 55.085 56.048 -0.049 0.000 1.596 129 H CB 1.476 31.204 29.762 -0.057 0.000 1.720 129 H HN 0.116 nan 8.280 nan 0.000 0.537 130 P HA 0.154 nan 4.420 nan 0.000 0.255 130 P C -0.091 177.191 177.300 -0.029 0.000 1.248 130 P CA 0.282 63.385 63.100 0.004 0.000 0.807 130 P CB 1.015 32.721 31.700 0.010 0.000 1.150 131 K N 0.050 120.439 120.400 -0.018 0.000 2.318 131 K HA 0.681 5.002 4.320 0.002 0.000 0.249 131 K C -0.296 176.287 176.600 -0.029 0.000 0.942 131 K CA -0.932 55.338 56.287 -0.028 0.000 0.808 131 K CB 2.432 34.917 32.500 -0.025 0.000 1.189 131 K HN -0.136 nan 8.250 nan 0.000 0.428 132 A N 2.367 125.168 122.820 -0.033 0.000 2.406 132 A HA 0.298 4.619 4.320 0.002 0.000 0.243 132 A C -0.461 177.107 177.584 -0.027 0.000 1.082 132 A CA 0.364 52.382 52.037 -0.031 0.000 0.786 132 A CB 0.167 19.149 19.000 -0.030 0.000 1.029 132 A HN 0.714 nan 8.150 nan 0.000 0.495 133 K N 0.115 120.500 120.400 -0.024 0.000 2.578 133 K HA 0.325 4.646 4.320 0.002 0.000 0.263 133 K C -1.887 174.703 176.600 -0.017 0.000 0.973 133 K CA -0.286 55.987 56.287 -0.024 0.000 0.909 133 K CB 1.458 33.937 32.500 -0.034 0.000 1.326 133 K HN 0.669 nan 8.250 nan 0.000 0.440 134 I N 3.794 124.356 120.570 -0.014 0.000 2.354 134 I HA 0.251 4.422 4.170 0.002 0.000 0.286 134 I C -0.680 175.434 176.117 -0.005 0.000 1.007 134 I CA -0.000 61.294 61.300 -0.009 0.000 1.167 134 I CB 0.785 38.779 38.000 -0.011 0.000 1.320 134 I HN 0.394 nan 8.210 nan 0.000 0.458 135 E N 6.311 126.511 120.200 -0.000 0.000 2.134 135 E HA 0.393 4.744 4.350 0.002 0.000 0.278 135 E C -1.096 175.505 176.600 0.002 0.000 0.959 135 E CA -0.559 55.846 56.400 0.008 0.000 0.783 135 E CB 1.301 31.014 29.700 0.021 0.000 1.095 135 E HN 0.614 nan 8.360 nan 0.000 0.399 136 E N 1.650 121.852 120.200 0.004 0.000 2.204 136 E HA 0.219 4.570 4.350 0.002 0.000 0.276 136 E C -0.144 176.460 176.600 0.007 0.000 0.974 136 E CA -0.624 55.771 56.400 -0.008 0.000 0.815 136 E CB 1.609 31.308 29.700 -0.002 0.000 1.119 136 E HN 0.673 nan 8.360 nan 0.000 0.393 137 S N 2.323 118.015 115.700 -0.014 0.000 2.624 137 S HA 0.368 4.839 4.470 0.002 0.000 0.263 137 S C -2.305 172.343 174.600 0.080 0.000 1.287 137 S CA -1.278 56.944 58.200 0.038 0.000 0.990 137 S CB 0.418 63.625 63.200 0.012 0.000 0.950 137 S HN 0.176 nan 8.310 nan 0.000 0.561 138 P HA 0.295 nan 4.420 nan 0.000 0.270 138 P C 0.259 177.672 177.300 0.188 0.000 1.223 138 P CA -0.122 63.062 63.100 0.139 0.000 0.785 138 P CB -0.044 31.744 31.700 0.146 0.000 0.923 139 G N 0.266 109.158 108.800 0.154 0.000 2.491 139 G HA2 0.471 4.432 3.960 0.002 0.000 0.242 139 G HA3 0.471 4.432 3.960 0.002 0.000 0.242 139 G C -0.845 174.157 174.900 0.169 0.000 1.266 139 G CA -0.058 45.144 45.100 0.170 0.000 0.844 139 G HN 0.611 nan 8.290 nan 0.000 0.571 140 A N 1.251 124.141 122.820 0.116 0.000 2.414 140 A HA 0.731 5.052 4.320 0.002 0.000 0.306 140 A C -0.445 177.125 177.584 -0.023 0.000 1.054 140 A CA -0.677 51.320 52.037 -0.067 0.000 0.724 140 A CB 1.800 20.413 19.000 -0.645 0.000 1.267 140 A HN 0.756 nan 8.150 nan 0.000 0.418 141 E N 1.321 121.605 120.200 0.141 0.000 2.195 141 E HA 0.612 4.963 4.350 0.002 0.000 0.271 141 E C -1.716 174.998 176.600 0.190 0.000 0.923 141 E CA -0.623 55.882 56.400 0.173 0.000 0.790 141 E CB 1.479 31.302 29.700 0.205 0.000 1.155 141 E HN 0.600 nan 8.360 nan 0.000 0.402 142 L N 4.763 126.135 121.223 0.248 0.000 2.362 142 L HA 0.482 4.823 4.340 0.002 0.000 0.275 142 L C -1.741 175.110 176.870 -0.032 0.000 0.998 142 L CA -0.723 54.204 54.840 0.144 0.000 0.820 142 L CB 1.896 44.210 42.059 0.425 0.000 1.270 142 L HN 0.426 nan 8.230 nan 0.000 0.415 143 V N 5.884 125.654 119.914 -0.240 0.000 2.350 143 V HA 0.435 4.556 4.120 0.002 0.000 0.285 143 V C -0.351 175.672 176.094 -0.119 0.000 1.014 143 V CA -0.710 61.500 62.300 -0.150 0.000 0.831 143 V CB 1.541 33.259 31.823 -0.175 0.000 1.000 143 V HN 0.520 nan 8.190 nan 0.000 0.433 144 V N 4.858 124.749 119.914 -0.038 0.000 2.383 144 V HA 0.472 4.593 4.120 0.002 0.000 0.275 144 V C 0.763 176.852 176.094 -0.010 0.000 1.036 144 V CA -0.182 62.099 62.300 -0.031 0.000 0.889 144 V CB 1.642 33.461 31.823 -0.007 0.000 0.985 144 V HN 1.011 nan 8.190 nan 0.000 0.459 145 T N 1.158 115.704 114.554 -0.013 0.000 2.936 145 T HA 0.586 4.937 4.350 0.002 0.000 0.282 145 T C -0.079 174.623 174.700 0.004 0.000 1.003 145 T CA -0.713 61.391 62.100 0.006 0.000 1.005 145 T CB 1.656 70.532 68.868 0.013 0.000 1.097 145 T HN 0.612 nan 8.240 nan 0.000 0.532 146 E N 0.612 120.819 120.200 0.010 0.000 2.436 146 E HA 0.249 4.600 4.350 0.002 0.000 0.262 146 E C 0.260 176.862 176.600 0.003 0.000 1.063 146 E CA 0.379 56.784 56.400 0.008 0.000 0.944 146 E CB 0.157 29.864 29.700 0.012 0.000 0.950 146 E HN 0.754 nan 8.360 nan 0.000 0.444 147 R N 0.000 120.500 120.500 0.000 0.000 2.786 147 R HA 0.000 4.341 4.340 0.002 0.000 0.208 147 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 147 R CB 0.000 30.301 30.300 0.001 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535