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 3a6r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNQGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 2 L N 3.984 125.136 121.223 -0.119 0.000 2.282 2 L HA 0.451 4.791 4.340 0.000 0.000 0.288 2 L C -1.984 174.895 176.870 0.016 0.000 1.033 2 L CA -1.428 53.243 54.840 -0.282 0.000 0.807 2 L CB 1.108 42.836 42.059 -0.553 0.000 1.209 2 L HN -0.001 nan 8.230 nan 0.000 0.423 3 P HA 0.193 nan 4.420 nan 0.000 0.281 3 P C 0.664 178.149 177.300 0.308 0.000 1.264 3 P CA -0.525 62.668 63.100 0.155 0.000 0.824 3 P CB 1.327 33.123 31.700 0.160 0.000 1.092 4 G N 0.511 109.493 108.800 0.305 0.000 2.469 4 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 4 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 4 G C 1.230 176.310 174.900 0.300 0.000 1.150 4 G CA 1.387 46.688 45.100 0.336 0.000 0.763 4 G HN 0.545 nan 8.290 nan 0.000 0.561 5 T N 0.657 115.367 114.554 0.260 0.000 2.833 5 T HA -0.132 4.219 4.350 0.000 0.000 0.269 5 T C 1.892 176.724 174.700 0.221 0.000 1.054 5 T CA 1.106 63.372 62.100 0.277 0.000 1.135 5 T CB -0.257 68.843 68.868 0.386 0.000 0.869 5 T HN 0.342 nan 8.240 nan 0.000 0.466 6 F N 1.422 121.227 119.950 -0.241 0.000 2.134 6 F HA -0.036 4.491 4.527 0.000 0.000 0.299 6 F C 1.587 177.101 175.800 -0.476 0.000 1.097 6 F CA 1.052 58.615 58.000 -0.729 0.000 1.264 6 F CB -0.528 37.701 39.000 -1.286 0.000 1.001 6 F HN 0.085 nan 8.300 nan 0.000 0.479 7 F N 1.043 120.959 119.950 -0.056 0.000 2.216 7 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 7 F C 2.412 178.141 175.800 -0.118 0.000 1.085 7 F CA 1.269 59.200 58.000 -0.114 0.000 1.326 7 F CB -0.798 38.219 39.000 0.030 0.000 1.027 7 F HN -0.011 nan 8.300 nan 0.000 0.497 8 E N 0.284 120.534 120.200 0.083 0.000 2.077 8 E HA -0.139 4.211 4.350 0.000 0.000 0.193 8 E C 2.627 179.217 176.600 -0.017 0.000 0.989 8 E CA 1.106 57.537 56.400 0.052 0.000 0.800 8 E CB -0.842 28.909 29.700 0.085 0.000 0.746 8 E HN 0.236 nan 8.360 nan 0.000 0.452 9 V N 1.850 121.721 119.914 -0.072 0.000 2.332 9 V HA -0.245 3.875 4.120 0.000 0.000 0.248 9 V C 2.464 178.458 176.094 -0.167 0.000 1.055 9 V CA 1.401 63.640 62.300 -0.101 0.000 1.038 9 V CB -0.548 31.219 31.823 -0.094 0.000 0.651 9 V HN 0.242 nan 8.190 nan 0.000 0.450 10 L N -0.546 120.500 121.223 -0.295 0.000 2.362 10 L HA -0.130 4.210 4.340 0.000 0.000 0.219 10 L C 2.237 179.067 176.870 -0.066 0.000 1.134 10 L CA 1.193 55.904 54.840 -0.215 0.000 0.807 10 L CB -0.609 41.283 42.059 -0.279 0.000 0.927 10 L HN 0.349 nan 8.230 nan 0.000 0.447 11 K N -0.292 120.087 120.400 -0.035 0.000 2.486 11 K HA 0.046 4.366 4.320 0.000 0.000 0.194 11 K C 0.267 176.864 176.600 -0.005 0.000 1.033 11 K CA 0.206 56.492 56.287 -0.001 0.000 1.004 11 K CB 0.069 32.577 32.500 0.013 0.000 0.798 11 K HN 0.344 nan 8.250 nan 0.000 0.495 12 N N 1.084 119.775 118.700 -0.015 0.000 2.362 12 N HA 0.141 4.881 4.740 0.000 0.000 0.299 12 N C -0.762 174.746 175.510 -0.003 0.000 1.170 12 N CA -0.468 52.578 53.050 -0.007 0.000 0.825 12 N CB 1.570 40.056 38.487 -0.003 0.000 1.299 12 N HN -0.020 nan 8.380 nan 0.000 0.502 13 Q N 0.115 119.914 119.800 -0.001 0.000 2.352 13 Q HA 0.517 4.857 4.340 0.000 0.000 0.260 13 Q C 0.220 176.252 176.000 0.054 0.000 0.976 13 Q CA -0.123 55.684 55.803 0.007 0.000 0.881 13 Q CB 0.970 29.692 28.738 -0.027 0.000 1.235 13 Q HN 0.779 nan 8.270 nan 0.000 0.419 14 G N -0.153 108.725 108.800 0.129 0.000 2.356 14 G HA2 0.313 4.273 3.960 0.000 0.000 0.294 14 G HA3 0.313 4.273 3.960 0.000 0.000 0.294 14 G C -1.701 173.339 174.900 0.233 0.000 1.423 14 G CA -0.806 44.388 45.100 0.157 0.000 0.806 14 G HN 0.390 nan 8.290 nan 0.000 0.527 15 V N 0.416 120.383 119.914 0.089 0.000 2.394 15 V HA 0.539 4.659 4.120 0.000 0.000 0.282 15 V C 0.344 176.389 176.094 -0.082 0.000 1.031 15 V CA -0.619 61.628 62.300 -0.089 0.000 0.881 15 V CB 1.225 32.946 31.823 -0.169 0.000 0.982 15 V HN 0.617 nan 8.190 nan 0.000 0.451 16 V N 4.134 123.976 119.914 -0.120 0.000 2.539 16 V HA 0.785 4.905 4.120 0.000 0.000 0.292 16 V C 0.466 176.496 176.094 -0.108 0.000 1.045 16 V CA -0.295 61.961 62.300 -0.074 0.000 0.945 16 V CB 1.625 33.420 31.823 -0.046 0.000 0.993 16 V HN 1.005 nan 8.190 nan 0.000 0.464 17 A N 5.735 128.515 122.820 -0.067 0.000 2.355 17 A HA 0.907 5.227 4.320 0.000 0.000 0.317 17 A C -0.901 176.653 177.584 -0.050 0.000 1.094 17 A CA -0.544 51.446 52.037 -0.078 0.000 0.764 17 A CB 0.970 19.927 19.000 -0.071 0.000 1.230 17 A HN 0.742 nan 8.150 nan 0.000 0.448 18 I N 1.922 122.456 120.570 -0.060 0.000 2.468 18 I HA 0.518 4.688 4.170 0.000 0.000 0.285 18 I C 0.275 176.371 176.117 -0.036 0.000 1.039 18 I CA -0.374 60.907 61.300 -0.032 0.000 1.074 18 I CB 1.922 39.910 38.000 -0.020 0.000 1.228 18 I HN 0.708 nan 8.210 nan 0.000 0.436 19 A N 4.533 127.344 122.820 -0.015 0.000 2.305 19 A HA 0.876 5.196 4.320 0.000 0.000 0.322 19 A C 0.037 177.640 177.584 0.031 0.000 1.187 19 A CA -0.369 51.665 52.037 -0.006 0.000 0.825 19 A CB 0.942 19.938 19.000 -0.005 0.000 1.164 19 A HN 0.708 nan 8.150 nan 0.000 0.498 20 T N -0.415 114.175 114.554 0.061 0.000 2.907 20 T HA 0.598 4.949 4.350 0.000 0.000 0.290 20 T C -0.463 174.287 174.700 0.083 0.000 1.066 20 T CA -0.748 61.403 62.100 0.084 0.000 1.012 20 T CB 1.386 70.328 68.868 0.123 0.000 1.184 20 T HN 0.536 nan 8.240 nan 0.000 0.522 21 Q N 0.695 120.535 119.800 0.067 0.000 2.349 21 Q HA 0.567 4.907 4.340 0.000 0.000 0.254 21 Q C 0.277 176.308 176.000 0.052 0.000 0.980 21 Q CA -0.063 55.772 55.803 0.054 0.000 0.924 21 Q CB 0.289 29.049 28.738 0.037 0.000 1.209 21 Q HN 1.016 nan 8.270 nan 0.000 0.445 22 G N 2.758 111.590 108.800 0.053 0.000 2.580 22 G HA2 0.100 4.060 3.960 0.000 0.000 0.278 22 G HA3 0.100 4.060 3.960 0.000 0.000 0.278 22 G C 0.085 174.990 174.900 0.008 0.000 1.212 22 G CA -0.406 44.708 45.100 0.022 0.000 0.939 22 G HN 0.836 nan 8.290 nan 0.000 0.513 23 E N -0.498 119.697 120.200 -0.008 0.000 2.110 23 E HA -0.098 4.252 4.350 0.000 0.000 0.193 23 E C 0.579 177.178 176.600 -0.002 0.000 0.988 23 E CA 1.177 57.573 56.400 -0.007 0.000 0.804 23 E CB 0.229 29.920 29.700 -0.015 0.000 0.745 23 E HN 0.421 nan 8.360 nan 0.000 0.458 24 D N -1.015 119.384 120.400 -0.001 0.000 2.503 24 D HA 0.224 4.864 4.640 0.000 0.000 0.218 24 D C 0.391 176.697 176.300 0.010 0.000 1.183 24 D CA 0.262 54.263 54.000 0.002 0.000 0.827 24 D CB 1.598 42.397 40.800 -0.002 0.000 1.034 24 D HN 0.144 nan 8.370 nan 0.000 0.510 25 G N 0.965 109.776 108.800 0.018 0.000 2.313 25 G HA2 0.273 4.233 3.960 0.000 0.000 0.296 25 G HA3 0.273 4.233 3.960 0.000 0.000 0.296 25 G C -3.131 171.796 174.900 0.045 0.000 1.356 25 G CA -0.899 44.217 45.100 0.027 0.000 0.833 25 G HN -0.265 nan 8.290 nan 0.000 0.552 26 P HA 0.403 nan 4.420 nan 0.000 0.272 26 P C -0.853 176.526 177.300 0.133 0.000 1.240 26 P CA 0.065 63.206 63.100 0.068 0.000 0.791 26 P CB 0.707 32.431 31.700 0.040 0.000 0.978 27 H N 0.337 119.412 119.070 0.008 0.000 2.747 27 H HA 0.753 5.309 4.556 0.000 0.000 0.371 27 H C -1.690 173.642 175.328 0.006 0.000 1.161 27 H CA -0.813 55.239 56.048 0.008 0.000 1.167 27 H CB 0.991 30.762 29.762 0.014 0.000 1.732 27 H HN 0.183 nan 8.280 nan 0.000 0.544 28 L N 5.424 126.299 121.223 -0.580 0.000 2.476 28 L HA 0.582 4.923 4.340 0.000 0.000 0.269 28 L C -1.375 175.223 176.870 -0.454 0.000 0.965 28 L CA -0.618 54.007 54.840 -0.359 0.000 0.845 28 L CB 1.240 43.183 42.059 -0.194 0.000 1.259 28 L HN 0.566 nan 8.230 nan 0.000 0.403 29 V N 1.786 121.533 119.914 -0.279 0.000 3.156 29 V HA 0.775 4.895 4.120 0.000 0.000 0.311 29 V C -0.750 175.247 176.094 -0.161 0.000 1.208 29 V CA -0.806 61.372 62.300 -0.204 0.000 1.063 29 V CB 2.343 34.095 31.823 -0.118 0.000 1.098 29 V HN 0.842 nan 8.190 nan 0.000 0.452 30 N N -0.641 117.953 118.700 -0.176 0.000 2.321 30 N HA 0.797 5.537 4.740 0.000 0.000 0.290 30 N C -0.813 174.549 175.510 -0.248 0.000 1.212 30 N CA -0.449 52.460 53.050 -0.234 0.000 0.767 30 N CB 2.363 40.647 38.487 -0.339 0.000 1.494 30 N HN 1.048 nan 8.380 nan 0.000 0.479 31 T N -1.118 113.265 114.554 -0.286 0.000 2.654 31 T HA 0.556 4.906 4.350 0.000 0.000 0.289 31 T C -1.769 172.643 174.700 -0.479 0.000 1.062 31 T CA -0.557 61.350 62.100 -0.323 0.000 1.041 31 T CB 0.413 69.252 68.868 -0.047 0.000 1.417 31 T HN 0.373 nan 8.240 nan 0.000 0.510 32 W N 1.549 122.666 121.300 -0.305 0.000 2.570 32 W HA 0.445 5.104 4.660 -0.000 0.000 0.337 32 W C 1.295 177.721 176.519 -0.154 0.000 1.067 32 W CA -0.768 56.382 57.345 -0.324 0.000 1.229 32 W CB 0.799 29.877 29.460 -0.638 0.000 1.355 32 W HN 0.643 nan 8.180 nan 0.000 0.555 33 N N 0.444 119.251 118.700 0.178 0.000 2.094 33 N HA -0.226 4.514 4.740 0.000 0.000 0.191 33 N C 1.868 177.446 175.510 0.113 0.000 1.023 33 N CA 2.113 55.212 53.050 0.082 0.000 0.857 33 N CB -0.614 37.895 38.487 0.035 0.000 1.013 33 N HN 0.427 nan 8.380 nan 0.000 0.426 34 S N -0.976 114.820 115.700 0.160 0.000 2.515 34 S HA -0.022 4.448 4.470 0.000 0.000 0.231 34 S C 1.406 176.263 174.600 0.428 0.000 0.987 34 S CA 0.318 58.648 58.200 0.215 0.000 0.936 34 S CB -0.348 62.950 63.200 0.164 0.000 0.766 34 S HN 0.240 nan 8.310 nan 0.000 0.528 35 Y N 1.671 122.092 120.300 0.203 0.000 2.490 35 Y HA 0.434 4.984 4.550 0.000 0.000 0.285 35 Y C 1.039 177.004 175.900 0.109 0.000 1.117 35 Y CA -1.434 56.768 58.100 0.170 0.000 1.262 35 Y CB -0.575 37.922 38.460 0.062 0.000 1.043 35 Y HN 0.245 nan 8.280 nan 0.000 0.553 36 L N 1.756 123.124 121.223 0.241 0.000 2.499 36 L HA 0.059 4.399 4.340 0.000 0.000 0.273 36 L C 0.277 177.233 176.870 0.143 0.000 1.195 36 L CA 0.071 55.000 54.840 0.148 0.000 0.882 36 L CB 0.274 42.395 42.059 0.102 0.000 1.133 36 L HN -0.150 nan 8.230 nan 0.000 0.483 37 K N 3.131 123.601 120.400 0.117 0.000 2.425 37 K HA 0.410 4.730 4.320 0.000 0.000 0.259 37 K C -1.178 175.488 176.600 0.109 0.000 0.978 37 K CA -0.453 55.898 56.287 0.107 0.000 0.883 37 K CB 1.426 33.971 32.500 0.075 0.000 1.110 37 K HN 0.257 nan 8.250 nan 0.000 0.436 38 V N 6.395 126.402 119.914 0.155 0.000 2.407 38 V HA 0.440 4.560 4.120 0.000 0.000 0.278 38 V C 0.080 176.255 176.094 0.134 0.000 1.037 38 V CA -0.715 61.698 62.300 0.188 0.000 0.900 38 V CB 0.791 32.841 31.823 0.377 0.000 0.983 38 V HN 0.640 nan 8.190 nan 0.000 0.459 39 L N 2.635 123.912 121.223 0.091 0.000 2.331 39 L HA 0.623 4.963 4.340 0.000 0.000 0.268 39 L C 0.004 176.904 176.870 0.049 0.000 1.015 39 L CA -1.130 53.743 54.840 0.054 0.000 0.807 39 L CB 1.208 43.286 42.059 0.032 0.000 1.293 39 L HN 0.463 nan 8.230 nan 0.000 0.451 40 D N 0.654 121.070 120.400 0.027 0.000 2.378 40 D HA 0.211 4.851 4.640 0.000 0.000 0.238 40 D C 0.946 177.255 176.300 0.016 0.000 1.180 40 D CA 1.265 55.276 54.000 0.017 0.000 0.895 40 D CB 0.736 41.539 40.800 0.006 0.000 1.192 40 D HN 0.822 nan 8.370 nan 0.000 0.438 41 G N 1.641 110.447 108.800 0.011 0.000 2.182 41 G HA2 -0.344 3.616 3.960 0.000 0.000 0.248 41 G HA3 -0.344 3.616 3.960 0.000 0.000 0.248 41 G C 0.252 175.153 174.900 0.002 0.000 1.042 41 G CA 0.191 45.294 45.100 0.005 0.000 0.775 41 G HN 0.604 nan 8.290 nan 0.000 0.501 42 N N -1.715 116.988 118.700 0.005 0.000 2.747 42 N HA -0.165 4.575 4.740 0.000 0.000 0.249 42 N C 0.377 175.873 175.510 -0.023 0.000 1.107 42 N CA 1.789 54.829 53.050 -0.015 0.000 0.707 42 N CB -0.833 37.635 38.487 -0.032 0.000 1.054 42 N HN 0.886 nan 8.380 nan 0.000 0.555 43 R N 0.312 120.813 120.500 0.001 0.000 2.393 43 R HA 0.614 4.954 4.340 0.000 0.000 0.310 43 R C 0.296 176.605 176.300 0.014 0.000 0.968 43 R CA -0.468 55.631 56.100 -0.002 0.000 0.867 43 R CB 1.365 31.668 30.300 0.004 0.000 1.124 43 R HN 0.119 nan 8.270 nan 0.000 0.450 44 I N 3.231 123.801 120.570 0.000 0.000 2.362 44 I HA 0.301 4.471 4.170 0.000 0.000 0.289 44 I C -0.495 175.624 176.117 0.004 0.000 0.994 44 I CA -0.988 60.328 61.300 0.028 0.000 1.158 44 I CB 1.917 39.936 38.000 0.032 0.000 1.315 44 I HN 0.205 nan 8.210 nan 0.000 0.451 45 V N 7.100 127.023 119.914 0.016 0.000 2.459 45 V HA 0.464 4.584 4.120 0.000 0.000 0.295 45 V C -0.088 176.000 176.094 -0.011 0.000 1.029 45 V CA -0.705 61.585 62.300 -0.016 0.000 0.874 45 V CB 2.097 33.912 31.823 -0.014 0.000 0.985 45 V HN 0.391 nan 8.190 nan 0.000 0.438 46 V N 6.503 126.388 119.914 -0.048 0.000 2.495 46 V HA 0.447 4.567 4.120 0.000 0.000 0.298 46 V C -2.314 173.736 176.094 -0.072 0.000 1.031 46 V CA -1.967 60.314 62.300 -0.033 0.000 0.871 46 V CB 2.360 34.166 31.823 -0.029 0.000 0.988 46 V HN 0.755 nan 8.190 nan 0.000 0.432 47 P HA 0.175 nan 4.420 nan 0.000 0.276 47 P C -0.745 176.564 177.300 0.015 0.000 1.243 47 P CA 0.042 62.992 63.100 -0.250 0.000 0.768 47 P CB 1.306 32.516 31.700 -0.817 0.000 0.856 48 V N 4.131 124.094 119.914 0.081 0.000 2.347 48 V HA 0.378 4.498 4.120 0.000 0.000 0.280 48 V C 1.400 177.694 176.094 0.332 0.000 1.021 48 V CA 0.340 62.779 62.300 0.231 0.000 0.847 48 V CB 0.899 32.870 31.823 0.247 0.000 0.990 48 V HN 0.796 nan 8.190 nan 0.000 0.444 49 G N 3.263 112.344 108.800 0.467 0.000 2.692 49 G HA2 0.285 4.245 3.960 0.000 0.000 0.209 49 G HA3 0.285 4.245 3.960 0.000 0.000 0.209 49 G C 1.005 176.008 174.900 0.172 0.000 1.166 49 G CA 0.831 46.195 45.100 0.439 0.000 0.844 49 G HN 0.809 nan 8.290 nan 0.000 0.596 50 G N -0.278 108.576 108.800 0.089 0.000 2.964 50 G HA2 0.316 4.276 3.960 0.000 0.000 0.191 50 G HA3 0.316 4.276 3.960 0.000 0.000 0.191 50 G C 0.803 175.597 174.900 -0.177 0.000 1.978 50 G CA 0.253 45.345 45.100 -0.013 0.000 0.861 50 G HN 0.350 nan 8.290 nan 0.000 0.584 51 M N 0.993 120.585 119.600 -0.014 0.000 2.333 51 M HA -0.198 4.282 4.480 0.000 0.000 0.199 51 M C 0.981 177.241 176.300 -0.068 0.000 0.376 51 M CA 0.273 55.602 55.300 0.049 0.000 0.440 51 M CB -1.438 31.274 32.600 0.186 0.000 1.506 51 M HN 0.544 nan 8.290 nan 0.000 0.889 52 H N 0.236 119.329 119.070 0.038 0.000 2.363 52 H HA -0.001 4.555 4.556 0.000 0.000 0.301 52 H C 1.882 177.171 175.328 -0.066 0.000 1.074 52 H CA 1.706 57.730 56.048 -0.040 0.000 1.354 52 H CB 0.068 29.814 29.762 -0.026 0.000 1.397 52 H HN 0.563 nan 8.280 nan 0.000 0.516 53 K N 0.046 120.488 120.400 0.070 0.000 2.057 53 K HA -0.077 4.243 4.320 0.000 0.000 0.206 53 K C 2.248 178.847 176.600 -0.003 0.000 1.050 53 K CA 1.483 57.739 56.287 -0.052 0.000 0.935 53 K CB -0.060 32.281 32.500 -0.265 0.000 0.715 53 K HN 0.120 nan 8.250 nan 0.000 0.439 54 T N 1.220 115.851 114.554 0.128 0.000 2.684 54 T HA -0.213 4.137 4.350 0.000 0.000 0.267 54 T C 1.781 176.540 174.700 0.098 0.000 1.036 54 T CA 1.610 63.829 62.100 0.197 0.000 1.148 54 T CB -0.167 68.862 68.868 0.268 0.000 0.863 54 T HN 0.386 nan 8.240 nan 0.000 0.436 55 E N 0.718 120.848 120.200 -0.116 0.000 2.077 55 E HA -0.141 4.209 4.350 0.000 0.000 0.193 55 E C 2.395 178.843 176.600 -0.253 0.000 0.989 55 E CA 1.050 57.110 56.400 -0.568 0.000 0.800 55 E CB -0.231 28.863 29.700 -1.009 0.000 0.746 55 E HN 0.476 nan 8.360 nan 0.000 0.452 56 A N 1.157 123.894 122.820 -0.138 0.000 1.902 56 A HA -0.224 4.096 4.320 0.000 0.000 0.217 56 A C 1.912 179.476 177.584 -0.034 0.000 1.181 56 A CA 1.706 53.696 52.037 -0.078 0.000 0.623 56 A CB -0.611 18.354 19.000 -0.059 0.000 0.818 56 A HN 0.275 nan 8.150 nan 0.000 0.443 57 N N 0.120 118.817 118.700 -0.004 0.000 2.142 57 N HA -0.106 4.634 4.740 0.000 0.000 0.186 57 N C 1.657 177.199 175.510 0.054 0.000 1.023 57 N CA 1.537 54.605 53.050 0.030 0.000 0.852 57 N CB -0.671 37.852 38.487 0.061 0.000 0.998 57 N HN 0.241 nan 8.380 nan 0.000 0.424 58 V N 1.576 121.544 119.914 0.090 0.000 2.407 58 V HA -0.169 3.951 4.120 0.000 0.000 0.248 58 V C 2.298 178.446 176.094 0.090 0.000 1.055 58 V CA 1.685 64.066 62.300 0.135 0.000 1.049 58 V CB -0.917 31.088 31.823 0.302 0.000 0.662 58 V HN 0.303 nan 8.190 nan 0.000 0.455 59 A N -0.535 122.311 122.820 0.044 0.000 2.015 59 A HA -0.206 4.114 4.320 0.000 0.000 0.219 59 A C 2.406 180.004 177.584 0.023 0.000 1.163 59 A CA 1.802 53.855 52.037 0.026 0.000 0.646 59 A CB -0.444 18.549 19.000 -0.012 0.000 0.806 59 A HN 0.492 nan 8.150 nan 0.000 0.448 60 R N -1.188 119.325 120.500 0.021 0.000 2.112 60 R HA -0.012 4.328 4.340 0.000 0.000 0.216 60 R C -0.685 175.630 176.300 0.025 0.000 1.080 60 R CA 1.100 57.211 56.100 0.018 0.000 0.996 60 R CB 0.303 30.610 30.300 0.011 0.000 0.902 60 R HN 0.395 nan 8.270 nan 0.000 0.449 61 D N 0.026 120.447 120.400 0.036 0.000 2.478 61 D HA -0.023 4.617 4.640 0.000 0.000 0.240 61 D C 0.003 176.333 176.300 0.051 0.000 1.364 61 D CA -0.271 53.751 54.000 0.037 0.000 0.987 61 D CB 1.421 42.241 40.800 0.032 0.000 1.328 61 D HN 0.275 nan 8.370 nan 0.000 0.584 62 E N 2.424 122.654 120.200 0.050 0.000 2.409 62 E HA -0.060 4.290 4.350 0.000 0.000 0.198 62 E C -0.029 176.600 176.600 0.049 0.000 1.024 62 E CA 0.272 56.708 56.400 0.059 0.000 0.861 62 E CB 0.187 29.916 29.700 0.049 0.000 0.788 62 E HN 0.228 nan 8.360 nan 0.000 0.521 63 R N 1.629 122.152 120.500 0.038 0.000 2.316 63 R HA 0.223 4.563 4.340 0.000 0.000 0.314 63 R C -0.136 176.184 176.300 0.034 0.000 1.069 63 R CA -0.129 55.989 56.100 0.029 0.000 0.959 63 R CB 1.374 31.687 30.300 0.023 0.000 0.987 63 R HN 0.119 nan 8.270 nan 0.000 0.446 64 V N 0.897 120.827 119.914 0.026 0.000 2.960 64 V HA 0.655 4.775 4.120 0.000 0.000 0.315 64 V C -0.948 175.155 176.094 0.015 0.000 1.087 64 V CA -1.245 61.071 62.300 0.027 0.000 0.982 64 V CB 1.920 33.760 31.823 0.029 0.000 1.039 64 V HN 0.381 nan 8.190 nan 0.000 0.437 65 L N 3.431 124.663 121.223 0.015 0.000 2.346 65 L HA 0.752 5.092 4.340 0.000 0.000 0.274 65 L C -0.263 176.613 176.870 0.010 0.000 1.007 65 L CA -0.375 54.472 54.840 0.011 0.000 0.818 65 L CB 1.708 43.774 42.059 0.011 0.000 1.284 65 L HN 0.945 nan 8.230 nan 0.000 0.424 66 M N 2.557 122.167 119.600 0.017 0.000 2.327 66 M HA 0.693 5.173 4.480 0.000 0.000 0.298 66 M C -1.056 175.274 176.300 0.050 0.000 1.065 66 M CA -0.229 55.085 55.300 0.024 0.000 0.916 66 M CB 2.066 34.682 32.600 0.027 0.000 1.630 66 M HN 0.760 nan 8.290 nan 0.000 0.442 67 T N 3.345 117.925 114.554 0.043 0.000 2.908 67 T HA 0.872 5.222 4.350 0.000 0.000 0.290 67 T C -0.639 174.102 174.700 0.068 0.000 1.034 67 T CA -0.801 61.340 62.100 0.068 0.000 1.010 67 T CB 1.843 70.733 68.868 0.038 0.000 1.068 67 T HN 0.938 nan 8.240 nan 0.000 0.481 68 L N -1.746 119.542 121.223 0.108 0.000 2.869 68 L HA 0.942 5.282 4.340 0.000 0.000 0.265 68 L C -0.526 176.413 176.870 0.115 0.000 1.011 68 L CA -0.940 53.949 54.840 0.082 0.000 0.913 68 L CB 1.329 43.424 42.059 0.061 0.000 1.490 68 L HN 1.187 nan 8.230 nan 0.000 0.410 69 G N -0.283 108.560 108.800 0.072 0.000 2.489 69 G HA2 0.591 4.551 3.960 0.000 0.000 0.305 69 G HA3 0.591 4.551 3.960 0.000 0.000 0.305 69 G C -1.878 173.047 174.900 0.042 0.000 1.311 69 G CA 0.020 45.166 45.100 0.077 0.000 0.813 69 G HN 1.017 nan 8.290 nan 0.000 0.480 70 S N -1.338 114.384 115.700 0.036 0.000 2.563 70 S HA 0.418 4.888 4.470 0.000 0.000 0.279 70 S C 0.714 175.325 174.600 0.019 0.000 1.155 70 S CA -0.467 57.748 58.200 0.025 0.000 0.928 70 S CB 1.572 64.785 63.200 0.021 0.000 1.107 70 S HN 0.593 nan 8.310 nan 0.000 0.462 71 R N 2.754 123.262 120.500 0.014 0.000 2.200 71 R HA 0.016 4.356 4.340 0.000 0.000 0.234 71 R C 0.923 177.229 176.300 0.010 0.000 1.127 71 R CA 1.118 57.223 56.100 0.009 0.000 0.989 71 R CB -0.266 30.038 30.300 0.008 0.000 0.869 71 R HN 0.626 nan 8.270 nan 0.000 0.459 72 K N 0.145 120.553 120.400 0.013 0.000 2.374 72 K HA 0.160 4.480 4.320 0.000 0.000 0.196 72 K C -0.030 176.581 176.600 0.019 0.000 1.023 72 K CA 0.061 56.356 56.287 0.013 0.000 1.103 72 K CB 0.920 33.426 32.500 0.011 0.000 0.848 72 K HN -0.135 nan 8.250 nan 0.000 0.528 73 V N 1.662 121.591 119.914 0.025 0.000 2.459 73 V HA 0.360 4.480 4.120 0.000 0.000 0.295 73 V C -0.076 176.037 176.094 0.031 0.000 1.029 73 V CA -1.279 61.043 62.300 0.037 0.000 0.874 73 V CB 1.423 33.281 31.823 0.058 0.000 0.985 73 V HN 0.159 nan 8.190 nan 0.000 0.438 74 A N 3.779 126.618 122.820 0.031 0.000 2.488 74 A HA 0.625 4.945 4.320 0.000 0.000 0.249 74 A C 0.852 178.445 177.584 0.015 0.000 1.083 74 A CA 0.573 52.622 52.037 0.020 0.000 0.768 74 A CB 0.091 19.103 19.000 0.021 0.000 1.017 74 A HN 1.098 nan 8.150 nan 0.000 0.496 75 G N 0.896 109.692 108.800 -0.005 0.000 2.510 75 G HA2 0.363 4.323 3.960 0.000 0.000 0.280 75 G HA3 0.363 4.323 3.960 0.000 0.000 0.280 75 G C 0.811 175.700 174.900 -0.019 0.000 1.386 75 G CA -0.551 44.532 45.100 -0.028 0.000 1.047 75 G HN 0.758 nan 8.290 nan 0.000 0.527 76 R N -0.651 119.830 120.500 -0.031 0.000 2.115 76 R HA -0.011 4.329 4.340 0.000 0.000 0.230 76 R C 0.920 177.213 176.300 -0.012 0.000 1.111 76 R CA 1.044 57.132 56.100 -0.019 0.000 0.976 76 R CB 0.083 30.367 30.300 -0.026 0.000 0.870 76 R HN 0.335 nan 8.270 nan 0.000 0.445 77 N N -0.674 118.017 118.700 -0.015 0.000 2.177 77 N HA 0.169 4.909 4.740 0.000 0.000 0.218 77 N C 0.101 175.607 175.510 -0.008 0.000 1.182 77 N CA 0.519 53.563 53.050 -0.011 0.000 0.882 77 N CB 1.981 40.460 38.487 -0.013 0.000 1.052 77 N HN 0.251 nan 8.380 nan 0.000 0.519 78 G N 0.616 109.412 108.800 -0.007 0.000 2.362 78 G HA2 0.050 4.010 3.960 0.000 0.000 0.288 78 G HA3 0.050 4.010 3.960 0.000 0.000 0.288 78 G C -3.213 171.685 174.900 -0.003 0.000 1.305 78 G CA -0.933 44.165 45.100 -0.003 0.000 0.910 78 G HN -0.179 nan 8.290 nan 0.000 0.518 79 P HA 0.466 nan 4.420 nan 0.000 0.265 79 P C 0.417 177.715 177.300 -0.002 0.000 1.193 79 P CA 1.943 65.044 63.100 0.002 0.000 0.765 79 P CB 0.969 32.670 31.700 0.003 0.000 0.823 80 G N 0.251 109.050 108.800 -0.000 0.000 3.067 80 G HA2 0.219 4.179 3.960 0.000 0.000 0.686 80 G HA3 0.219 4.179 3.960 0.000 0.000 0.686 80 G C -0.809 174.081 174.900 -0.017 0.000 1.119 80 G CA -0.352 44.746 45.100 -0.004 0.000 0.790 80 G HN 0.728 nan 8.290 nan 0.000 0.605 81 T N -0.019 114.526 114.554 -0.016 0.000 2.739 81 T HA 1.029 5.379 4.350 0.000 0.000 0.303 81 T C 0.333 175.005 174.700 -0.047 0.000 1.389 81 T CA 0.783 62.850 62.100 -0.056 0.000 1.001 81 T CB 1.483 70.314 68.868 -0.061 0.000 1.436 81 T HN 2.535 nan 8.240 nan 0.000 0.500 82 G N 0.295 109.004 108.800 -0.151 0.000 2.488 82 G HA2 0.624 4.584 3.960 0.000 0.000 0.301 82 G HA3 0.624 4.584 3.960 0.000 0.000 0.301 82 G C -2.372 172.320 174.900 -0.347 0.000 1.339 82 G CA -0.582 44.481 45.100 -0.062 0.000 0.803 82 G HN 0.571 nan 8.290 nan 0.000 0.482 83 F N -0.814 119.163 119.950 0.045 0.000 2.588 83 F HA 0.657 5.184 4.527 0.000 0.000 0.310 83 F C -0.423 175.397 175.800 0.034 0.000 1.082 83 F CA -0.781 57.252 58.000 0.055 0.000 0.929 83 F CB 2.540 41.616 39.000 0.125 0.000 1.254 83 F HN 0.429 nan 8.300 nan 0.000 0.455 84 L N 4.930 126.257 121.223 0.174 0.000 2.287 84 L HA 0.634 4.974 4.340 0.000 0.000 0.287 84 L C -1.272 175.666 176.870 0.114 0.000 1.022 84 L CA -0.334 54.572 54.840 0.111 0.000 0.814 84 L CB 0.412 42.501 42.059 0.049 0.000 1.217 84 L HN 0.312 nan 8.230 nan 0.000 0.420 85 I N 5.409 126.024 120.570 0.075 0.000 2.404 85 I HA 0.468 4.638 4.170 0.000 0.000 0.293 85 I C 0.077 176.195 176.117 0.001 0.000 0.992 85 I CA -0.449 60.858 61.300 0.011 0.000 1.149 85 I CB 1.511 39.492 38.000 -0.030 0.000 1.315 85 I HN 0.632 nan 8.210 nan 0.000 0.446 86 R N 3.396 123.888 120.500 -0.012 0.000 2.514 86 R HA 0.808 5.148 4.340 0.000 0.000 0.301 86 R C -0.001 176.286 176.300 -0.022 0.000 0.962 86 R CA -0.645 55.449 56.100 -0.009 0.000 0.882 86 R CB 2.478 32.777 30.300 -0.003 0.000 1.143 86 R HN 0.912 nan 8.270 nan 0.000 0.452 87 G N 0.083 108.873 108.800 -0.016 0.000 2.600 87 G HA2 0.324 4.284 3.960 0.000 0.000 0.293 87 G HA3 0.324 4.284 3.960 0.000 0.000 0.293 87 G C -1.355 173.541 174.900 -0.007 0.000 1.408 87 G CA -0.720 44.369 45.100 -0.019 0.000 0.782 87 G HN 0.503 nan 8.290 nan 0.000 0.482 88 S N -0.944 114.753 115.700 -0.006 0.000 2.489 88 S HA 0.826 5.296 4.470 0.000 0.000 0.291 88 S C 0.081 174.681 174.600 0.001 0.000 1.151 88 S CA 0.047 58.251 58.200 0.006 0.000 1.082 88 S CB 1.720 64.925 63.200 0.009 0.000 1.019 88 S HN 1.810 nan 8.310 nan 0.000 0.492 89 A N 1.786 124.616 122.820 0.017 0.000 2.337 89 A HA 0.977 5.297 4.320 0.000 0.000 0.331 89 A C -0.102 177.506 177.584 0.040 0.000 1.137 89 A CA -0.666 51.370 52.037 -0.002 0.000 0.807 89 A CB 1.221 20.227 19.000 0.012 0.000 1.250 89 A HN 1.748 nan 8.150 nan 0.000 0.468 90 A N 0.435 123.250 122.820 -0.007 0.000 2.587 90 A HA 0.806 5.126 4.320 0.000 0.000 0.293 90 A C -1.584 176.000 177.584 -0.001 0.000 1.087 90 A CA -0.447 51.643 52.037 0.088 0.000 0.692 90 A CB 0.860 19.898 19.000 0.064 0.000 1.291 90 A HN 0.727 nan 8.150 nan 0.000 0.407 91 F N 1.077 121.045 119.950 0.030 0.000 2.469 91 F HA 0.692 5.219 4.527 0.000 0.000 0.332 91 F C 0.727 176.549 175.800 0.037 0.000 1.103 91 F CA -0.287 57.735 58.000 0.038 0.000 0.979 91 F CB 1.952 40.970 39.000 0.030 0.000 1.137 91 F HN 0.416 nan 8.300 nan 0.000 0.463 92 R N 0.627 121.240 120.500 0.188 0.000 2.621 92 R HA 0.416 4.756 4.340 0.000 0.000 0.292 92 R C 0.295 176.657 176.300 0.102 0.000 0.969 92 R CA -0.300 55.879 56.100 0.132 0.000 0.887 92 R CB 1.761 32.136 30.300 0.126 0.000 1.180 92 R HN 0.772 nan 8.270 nan 0.000 0.450 93 T N -3.383 111.126 114.554 -0.076 0.000 3.010 93 T HA 0.117 4.467 4.350 0.000 0.000 0.257 93 T C 0.173 174.406 174.700 -0.777 0.000 1.020 93 T CA -0.053 61.801 62.100 -0.410 0.000 0.938 93 T CB 0.052 68.765 68.868 -0.258 0.000 1.049 93 T HN 0.630 nan 8.240 nan 0.000 0.522 94 D N -0.550 119.659 120.400 -0.318 0.000 2.677 94 D HA 0.557 5.197 4.640 0.000 0.000 0.298 94 D C 0.300 176.641 176.300 0.068 0.000 1.250 94 D CA -0.033 53.870 54.000 -0.161 0.000 0.888 94 D CB 0.852 41.573 40.800 -0.133 0.000 1.397 94 D HN 0.563 nan 8.370 nan 0.000 0.461 95 G N -0.673 108.186 108.800 0.100 0.000 2.757 95 G HA2 -0.076 3.884 3.960 0.000 0.000 0.638 95 G HA3 -0.076 3.884 3.960 0.000 0.000 0.638 95 G C -2.080 172.896 174.900 0.126 0.000 1.344 95 G CA -0.238 44.918 45.100 0.094 0.000 0.855 95 G HN 0.591 nan 8.290 nan 0.000 0.537 96 P HA 0.008 nan 4.420 nan 0.000 0.221 96 P C 1.279 178.609 177.300 0.050 0.000 1.150 96 P CA 1.667 64.800 63.100 0.055 0.000 0.800 96 P CB 0.073 31.792 31.700 0.032 0.000 0.787 97 E N -1.052 119.189 120.200 0.068 0.000 2.106 97 E HA -0.148 4.202 4.350 0.000 0.000 0.192 97 E C 1.837 178.478 176.600 0.068 0.000 0.984 97 E CA 0.718 57.150 56.400 0.053 0.000 0.806 97 E CB -0.580 29.151 29.700 0.051 0.000 0.750 97 E HN 0.179 nan 8.360 nan 0.000 0.458 98 F N 2.361 122.305 119.950 -0.011 0.000 2.113 98 F HA -0.154 4.373 4.527 0.000 0.000 0.297 98 F C 2.072 177.860 175.800 -0.021 0.000 1.103 98 F CA 1.254 59.245 58.000 -0.015 0.000 1.248 98 F CB 0.130 39.127 39.000 -0.005 0.000 0.999 98 F HN -0.144 nan 8.300 nan 0.000 0.475 99 E N 0.671 120.849 120.200 -0.035 0.000 2.204 99 E HA -0.179 4.171 4.350 0.000 0.000 0.195 99 E C 2.363 178.853 176.600 -0.183 0.000 0.990 99 E CA 0.982 57.304 56.400 -0.130 0.000 0.821 99 E CB -0.835 28.866 29.700 0.002 0.000 0.750 99 E HN 0.508 nan 8.360 nan 0.000 0.477 100 A N 1.261 124.003 122.820 -0.130 0.000 2.024 100 A HA -0.163 4.157 4.320 0.000 0.000 0.220 100 A C 1.968 179.472 177.584 -0.133 0.000 1.164 100 A CA 1.554 53.530 52.037 -0.101 0.000 0.643 100 A CB -0.395 18.576 19.000 -0.048 0.000 0.806 100 A HN 0.312 nan 8.150 nan 0.000 0.451 101 I N -4.941 115.491 120.570 -0.231 0.000 4.081 101 I HA 0.541 4.711 4.170 0.000 0.000 0.333 101 I C 1.528 177.441 176.117 -0.340 0.000 1.413 101 I CA 0.031 61.225 61.300 -0.177 0.000 1.110 101 I CB -0.259 37.665 38.000 -0.127 0.000 1.082 101 I HN 0.001 nan 8.210 nan 0.000 0.402 102 A N 2.263 124.761 122.820 -0.537 0.000 2.172 102 A HA -0.109 4.211 4.320 0.000 0.000 0.216 102 A C 2.394 179.761 177.584 -0.362 0.000 1.154 102 A CA 1.301 52.982 52.037 -0.593 0.000 0.701 102 A CB -0.720 17.945 19.000 -0.558 0.000 0.789 102 A HN 0.646 nan 8.150 nan 0.000 0.465 103 R N -1.348 118.932 120.500 -0.367 0.000 2.159 103 R HA -0.078 4.262 4.340 0.000 0.000 0.237 103 R C -0.386 175.596 176.300 -0.530 0.000 1.131 103 R CA 0.876 56.725 56.100 -0.419 0.000 0.982 103 R CB -0.703 29.304 30.300 -0.488 0.000 0.868 103 R HN 0.338 nan 8.270 nan 0.000 0.453 104 F N 2.488 122.140 119.950 -0.496 0.000 2.468 104 F HA 0.210 4.737 4.527 -0.000 0.000 0.356 104 F C 0.986 176.343 175.800 -0.737 0.000 1.167 104 F CA -0.402 57.129 58.000 -0.781 0.000 1.135 104 F CB 1.055 39.264 39.000 -1.318 0.000 1.197 104 F HN -0.202 nan 8.300 nan 0.000 0.569 105 K N 3.757 123.994 120.400 -0.271 0.000 2.365 105 K HA -0.115 4.205 4.320 0.000 0.000 0.199 105 K C 1.802 178.416 176.600 0.023 0.000 1.045 105 K CA 0.542 56.776 56.287 -0.089 0.000 0.962 105 K CB -0.207 32.300 32.500 0.011 0.000 0.759 105 K HN 0.789 nan 8.250 nan 0.000 0.469 106 W N 0.711 122.088 121.300 0.128 0.000 2.937 106 W HA 0.291 4.951 4.660 -0.000 0.000 0.245 106 W C 0.158 176.754 176.519 0.128 0.000 1.306 106 W CA -0.442 56.976 57.345 0.121 0.000 1.470 106 W CB -0.508 29.024 29.460 0.119 0.000 1.132 106 W HN -0.198 nan 8.180 nan 0.000 0.675 107 A N 3.244 125.947 122.820 -0.195 0.000 2.396 107 A HA 0.210 4.530 4.320 0.000 0.000 0.279 107 A C 1.508 179.205 177.584 0.190 0.000 1.165 107 A CA -0.407 51.578 52.037 -0.087 0.000 0.824 107 A CB 0.121 18.881 19.000 -0.400 0.000 1.100 107 A HN 0.433 nan 8.150 nan 0.000 0.516 108 R N 2.123 122.769 120.500 0.243 0.000 2.240 108 R HA 0.411 4.751 4.340 0.000 0.000 0.203 108 R C 0.458 176.905 176.300 0.245 0.000 1.011 108 R CA 1.092 57.324 56.100 0.220 0.000 1.007 108 R CB -0.071 30.332 30.300 0.173 0.000 0.911 108 R HN 0.857 nan 8.270 nan 0.000 0.468 109 A N 0.235 123.264 122.820 0.348 0.000 2.564 109 A HA 0.710 5.030 4.320 0.000 0.000 0.291 109 A C -1.787 176.010 177.584 0.355 0.000 1.102 109 A CA -0.515 51.746 52.037 0.375 0.000 0.660 109 A CB 1.096 20.291 19.000 0.324 0.000 1.283 109 A HN 0.271 nan 8.150 nan 0.000 0.430 110 A N 0.064 123.071 122.820 0.311 0.000 2.331 110 A HA 0.664 4.984 4.320 0.000 0.000 0.320 110 A C -0.911 176.604 177.584 -0.116 0.000 1.138 110 A CA -0.455 51.633 52.037 0.085 0.000 0.790 110 A CB 0.846 19.906 19.000 0.099 0.000 1.206 110 A HN 1.955 nan 8.150 nan 0.000 0.470 111 L N 3.906 124.953 121.223 -0.293 0.000 2.260 111 L HA 0.610 4.950 4.340 0.000 0.000 0.289 111 L C -0.906 175.776 176.870 -0.313 0.000 1.057 111 L CA 0.036 54.501 54.840 -0.626 0.000 0.811 111 L CB 1.068 42.739 42.059 -0.645 0.000 1.184 111 L HN 0.349 nan 8.230 nan 0.000 0.429 112 V N 7.325 127.079 119.914 -0.267 0.000 2.347 112 V HA 0.431 4.551 4.120 0.000 0.000 0.280 112 V C 0.190 176.219 176.094 -0.109 0.000 1.021 112 V CA -0.353 61.872 62.300 -0.126 0.000 0.847 112 V CB 1.182 32.966 31.823 -0.066 0.000 0.990 112 V HN 0.630 nan 8.190 nan 0.000 0.444 113 I N 3.952 124.475 120.570 -0.078 0.000 2.330 113 I HA 0.322 4.492 4.170 0.000 0.000 0.289 113 I C 0.295 176.387 176.117 -0.042 0.000 1.001 113 I CA -0.097 61.168 61.300 -0.058 0.000 1.193 113 I CB 1.797 39.765 38.000 -0.053 0.000 1.345 113 I HN 0.481 nan 8.210 nan 0.000 0.461 114 T N 6.009 120.543 114.554 -0.033 0.000 2.727 114 T HA 0.257 4.608 4.350 0.000 0.000 0.298 114 T C 0.189 174.867 174.700 -0.038 0.000 0.942 114 T CA -0.404 61.678 62.100 -0.029 0.000 0.997 114 T CB 0.732 69.590 68.868 -0.017 0.000 0.917 114 T HN 0.169 nan 8.240 nan 0.000 0.487 115 V N 4.984 124.864 119.914 -0.057 0.000 2.572 115 V HA 0.055 4.176 4.120 0.000 0.000 0.291 115 V C 1.273 177.333 176.094 -0.056 0.000 1.039 115 V CA 0.114 62.369 62.300 -0.076 0.000 1.055 115 V CB 1.113 32.854 31.823 -0.136 0.000 0.969 115 V HN 0.789 nan 8.190 nan 0.000 0.482 116 V N 3.206 123.094 119.914 -0.044 0.000 3.085 116 V HA 0.139 4.259 4.120 0.000 0.000 0.245 116 V C 0.730 176.806 176.094 -0.030 0.000 1.114 116 V CA 1.194 63.477 62.300 -0.029 0.000 1.108 116 V CB 0.645 32.458 31.823 -0.017 0.000 0.798 116 V HN 0.974 nan 8.190 nan 0.000 0.471 117 S N -0.627 115.051 115.700 -0.036 0.000 2.547 117 S HA 0.842 5.312 4.470 0.000 0.000 0.270 117 S C -0.939 173.638 174.600 -0.037 0.000 1.150 117 S CA -0.115 58.068 58.200 -0.027 0.000 0.850 117 S CB 2.296 65.492 63.200 -0.007 0.000 1.118 117 S HN 0.649 nan 8.310 nan 0.000 0.461 118 A N 0.998 123.807 122.820 -0.019 0.000 2.359 118 A HA 0.801 5.121 4.320 0.000 0.000 0.303 118 A C -0.778 176.886 177.584 0.134 0.000 1.066 118 A CA -0.500 51.552 52.037 0.025 0.000 0.730 118 A CB 1.403 20.337 19.000 -0.109 0.000 1.211 118 A HN 0.891 nan 8.150 nan 0.000 0.439 119 E N 2.218 122.530 120.200 0.186 0.000 2.191 119 E HA 0.299 4.649 4.350 0.000 0.000 0.263 119 E C -0.698 175.917 176.600 0.026 0.000 0.881 119 E CA -0.447 56.017 56.400 0.107 0.000 0.757 119 E CB 1.150 30.873 29.700 0.037 0.000 1.147 119 E HN 0.717 nan 8.360 nan 0.000 0.414 120 Q N 3.077 122.778 119.800 -0.166 0.000 2.307 120 Q HA 0.091 4.431 4.340 0.000 0.000 0.261 120 Q C 0.191 175.987 176.000 -0.339 0.000 1.051 120 Q CA 0.139 55.536 55.803 -0.675 0.000 0.911 120 Q CB 0.592 28.967 28.738 -0.606 0.000 1.227 120 Q HN 0.674 nan 8.270 nan 0.000 0.418 121 T N 1.784 116.150 114.554 -0.312 0.000 3.163 121 T HA 0.312 4.662 4.350 0.000 0.000 0.252 121 T C 0.026 174.644 174.700 -0.137 0.000 1.056 121 T CA -0.294 61.711 62.100 -0.159 0.000 0.947 121 T CB 0.207 69.013 68.868 -0.103 0.000 1.016 121 T HN 0.387 nan 8.240 nan 0.000 0.554 122 L N 0.000 121.119 121.223 -0.173 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 122 L CB 0.000 42.001 42.059 -0.098 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502