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 1i3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGDSLKL ScEASGDSIG TYVIGWFRQA PGKERIYLAT DATA SEQUENCE IGRNLVGPSD FYTRYADSVK GRFAVSRDNA KNTVNLQMNS LKPEDTAVYY DATA SEQUENCE cAAKTTTWGG NDPNNWNYWG QGTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.762 176.000 -0.396 0.000 1.003 1 Q CA 0.000 55.678 55.803 -0.209 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 V N 0.466 119.833 119.914 -0.912 0.000 2.876 2 V HA 0.574 4.710 4.120 0.027 0.000 0.312 2 V C -0.985 174.832 176.094 -0.462 0.000 1.085 2 V CA -0.921 61.008 62.300 -0.617 0.000 0.945 2 V CB 2.009 33.364 31.823 -0.779 0.000 1.017 2 V HN 0.117 nan 8.190 nan 0.000 0.428 3 Q N 2.560 122.214 119.800 -0.243 0.000 2.312 3 Q HA 0.772 5.128 4.340 0.027 0.000 0.263 3 Q C -1.469 174.459 176.000 -0.120 0.000 0.995 3 Q CA -0.583 55.144 55.803 -0.127 0.000 0.853 3 Q CB 2.672 31.369 28.738 -0.068 0.000 1.300 3 Q HN 0.677 nan 8.270 nan 0.000 0.448 4 L N 2.048 123.224 121.223 -0.078 0.000 2.362 4 L HA 0.532 4.888 4.340 0.027 0.000 0.271 4 L C -0.740 176.111 176.870 -0.033 0.000 1.002 4 L CA -0.880 53.909 54.840 -0.085 0.000 0.818 4 L CB 2.002 43.987 42.059 -0.125 0.000 1.298 4 L HN 0.470 nan 8.230 nan 0.000 0.420 5 Q N 2.030 121.810 119.800 -0.033 0.000 2.274 5 Q HA 0.397 4.754 4.340 0.027 0.000 0.268 5 Q C -1.387 174.615 176.000 0.004 0.000 1.015 5 Q CA -0.495 55.306 55.803 -0.004 0.000 0.775 5 Q CB 1.913 30.651 28.738 -0.000 0.000 1.256 5 Q HN 0.498 nan 8.270 nan 0.000 0.442 6 E N 1.028 121.243 120.200 0.024 0.000 2.318 6 E HA 0.788 5.154 4.350 0.027 0.000 0.265 6 E C -0.773 175.863 176.600 0.061 0.000 1.069 6 E CA -0.263 56.182 56.400 0.077 0.000 0.893 6 E CB 1.445 31.218 29.700 0.122 0.000 1.076 6 E HN 0.646 nan 8.360 nan 0.000 0.414 7 S N -0.865 114.880 115.700 0.075 0.000 2.587 7 S HA 0.653 5.140 4.470 0.027 0.000 0.269 7 S C 0.381 174.985 174.600 0.005 0.000 1.154 7 S CA -0.392 57.825 58.200 0.028 0.000 0.824 7 S CB 1.342 64.552 63.200 0.017 0.000 1.118 7 S HN 1.046 nan 8.310 nan 0.000 0.462 8 G N -0.186 108.598 108.800 -0.027 0.000 2.192 8 G HA2 0.105 4.081 3.960 0.027 0.000 0.193 8 G HA3 0.105 4.081 3.960 0.027 0.000 0.193 8 G C 0.710 175.555 174.900 -0.092 0.000 0.999 8 G CA 0.112 45.174 45.100 -0.064 0.000 0.659 8 G HN 1.638 nan 8.290 nan 0.000 0.503 9 G N -0.201 108.555 108.800 -0.073 0.000 2.636 9 G HA2 0.730 4.707 3.960 0.027 0.000 0.246 9 G HA3 0.730 4.707 3.960 0.027 0.000 0.246 9 G C 0.546 175.407 174.900 -0.065 0.000 1.216 9 G CA 0.765 45.813 45.100 -0.085 0.000 0.854 9 G HN 1.628 nan 8.290 nan 0.000 0.572 10 G N -1.124 107.637 108.800 -0.064 0.000 2.321 10 G HA2 0.480 4.457 3.960 0.027 0.000 0.296 10 G HA3 0.480 4.457 3.960 0.027 0.000 0.296 10 G C -1.867 173.009 174.900 -0.040 0.000 1.287 10 G CA -0.767 44.306 45.100 -0.046 0.000 0.846 10 G HN 1.067 nan 8.290 nan 0.000 0.508 11 L N 0.808 122.013 121.223 -0.030 0.000 2.265 11 L HA 0.832 5.188 4.340 0.027 0.000 0.288 11 L C -0.073 176.779 176.870 -0.031 0.000 1.058 11 L CA -0.671 54.155 54.840 -0.023 0.000 0.809 11 L CB 0.988 43.038 42.059 -0.014 0.000 1.179 11 L HN 0.726 nan 8.230 nan 0.000 0.429 12 V N 5.103 124.997 119.914 -0.032 0.000 3.102 12 V HA 0.511 4.648 4.120 0.027 0.000 0.312 12 V C -0.633 175.446 176.094 -0.024 0.000 1.135 12 V CA -0.631 61.647 62.300 -0.037 0.000 1.022 12 V CB 2.298 34.086 31.823 -0.059 0.000 1.056 12 V HN 0.921 nan 8.190 nan 0.000 0.436 13 Q N 1.964 121.750 119.800 -0.023 0.000 2.227 13 Q HA 0.715 5.072 4.340 0.027 0.000 0.245 13 Q C -0.104 175.888 176.000 -0.013 0.000 0.926 13 Q CA -0.279 55.515 55.803 -0.015 0.000 0.895 13 Q CB 1.688 30.418 28.738 -0.014 0.000 1.230 13 Q HN 1.073 nan 8.270 nan 0.000 0.450 14 A N 1.255 124.072 122.820 -0.005 0.000 2.511 14 A HA 0.426 4.762 4.320 0.027 0.000 0.242 14 A C 1.016 178.597 177.584 -0.005 0.000 1.069 14 A CA 0.841 52.878 52.037 0.000 0.000 0.763 14 A CB -0.535 18.468 19.000 0.005 0.000 1.001 14 A HN 1.177 nan 8.150 nan 0.000 0.498 15 G N 1.885 110.683 108.800 -0.003 0.000 2.234 15 G HA2 -0.189 3.787 3.960 0.027 0.000 0.235 15 G HA3 -0.189 3.787 3.960 0.027 0.000 0.235 15 G C 0.056 174.947 174.900 -0.016 0.000 0.997 15 G CA 0.368 45.463 45.100 -0.007 0.000 0.623 15 G HN 0.796 nan 8.290 nan 0.000 0.514 16 D N 0.626 121.012 120.400 -0.024 0.000 2.398 16 D HA 0.648 5.305 4.640 0.027 0.000 0.247 16 D C 0.439 176.706 176.300 -0.054 0.000 1.227 16 D CA 0.382 54.359 54.000 -0.039 0.000 0.980 16 D CB 1.136 41.910 40.800 -0.045 0.000 1.106 16 D HN 0.166 nan 8.370 nan 0.000 0.493 17 S N -0.473 115.183 115.700 -0.073 0.000 2.607 17 S HA 0.702 5.188 4.470 0.027 0.000 0.303 17 S C -0.884 173.632 174.600 -0.140 0.000 1.086 17 S CA -0.596 57.540 58.200 -0.106 0.000 0.995 17 S CB 1.594 64.738 63.200 -0.094 0.000 1.084 17 S HN 0.266 nan 8.310 nan 0.000 0.507 18 L N 1.960 123.058 121.223 -0.208 0.000 2.424 18 L HA 0.605 4.961 4.340 0.027 0.000 0.258 18 L C -1.204 175.495 176.870 -0.285 0.000 0.995 18 L CA -0.368 54.334 54.840 -0.229 0.000 0.821 18 L CB 2.000 43.900 42.059 -0.266 0.000 1.383 18 L HN 0.629 nan 8.230 nan 0.000 0.410 19 K N 4.076 124.333 120.400 -0.240 0.000 2.450 19 K HA 0.664 5.001 4.320 0.027 0.000 0.257 19 K C -1.667 174.790 176.600 -0.239 0.000 0.953 19 K CA -0.484 55.655 56.287 -0.245 0.000 0.844 19 K CB 0.878 33.282 32.500 -0.159 0.000 1.103 19 K HN 0.636 nan 8.250 nan 0.000 0.429 20 L N 2.180 123.205 121.223 -0.330 0.000 2.360 20 L HA 0.484 4.840 4.340 0.027 0.000 0.271 20 L C -0.191 176.638 176.870 -0.067 0.000 1.057 20 L CA -0.914 53.784 54.840 -0.237 0.000 0.803 20 L CB 1.937 43.753 42.059 -0.406 0.000 1.207 20 L HN 0.604 nan 8.230 nan 0.000 0.445 21 S N 0.325 116.084 115.700 0.100 0.000 2.513 21 S HA 0.374 4.861 4.470 0.027 0.000 0.299 21 S C -0.994 173.771 174.600 0.275 0.000 1.087 21 S CA -0.570 57.738 58.200 0.180 0.000 1.012 21 S CB 1.873 65.118 63.200 0.075 0.000 1.044 21 S HN 0.700 nan 8.310 nan 0.000 0.485 22 c N 3.721 122.469 118.600 0.246 0.000 2.335 22 c HA 0.541 5.127 4.570 0.027 0.000 0.318 22 c C -0.120 173.968 174.090 -0.003 0.000 1.150 22 c CA -0.485 55.866 56.329 0.037 0.000 1.466 22 c CB -1.009 41.362 42.510 -0.232 0.000 2.024 22 c HN 0.984 nan 8.230 nan 0.000 0.429 23 E N 3.987 124.181 120.200 -0.010 0.000 2.191 23 E HA 0.668 5.035 4.350 0.027 0.000 0.278 23 E C -0.363 176.207 176.600 -0.050 0.000 0.972 23 E CA -0.251 56.137 56.400 -0.020 0.000 0.804 23 E CB 1.718 31.415 29.700 -0.005 0.000 1.110 23 E HN 0.888 nan 8.360 nan 0.000 0.394 24 A N 2.885 125.670 122.820 -0.058 0.000 2.295 24 A HA 0.628 4.965 4.320 0.027 0.000 0.318 24 A C -0.674 176.875 177.584 -0.059 0.000 1.134 24 A CA -0.420 51.567 52.037 -0.084 0.000 0.827 24 A CB 1.155 20.097 19.000 -0.097 0.000 1.136 24 A HN 0.638 nan 8.150 nan 0.000 0.493 25 S N -0.316 115.341 115.700 -0.071 0.000 2.564 25 S HA 0.735 5.222 4.470 0.027 0.000 0.274 25 S C 0.482 175.045 174.600 -0.062 0.000 1.124 25 S CA 0.104 58.275 58.200 -0.048 0.000 0.869 25 S CB 1.338 64.517 63.200 -0.035 0.000 1.105 25 S HN 2.617 nan 8.310 nan 0.000 0.472 26 G N 0.535 109.311 108.800 -0.039 0.000 2.241 26 G HA2 -0.112 3.865 3.960 0.027 0.000 0.244 26 G HA3 -0.112 3.865 3.960 0.027 0.000 0.244 26 G C -0.236 174.649 174.900 -0.024 0.000 0.998 26 G CA 0.560 45.637 45.100 -0.038 0.000 0.621 26 G HN 1.082 nan 8.290 nan 0.000 0.519 27 D N -1.119 119.272 120.400 -0.014 0.000 2.692 27 D HA 0.546 5.202 4.640 0.027 0.000 0.290 27 D C -0.432 175.901 176.300 0.055 0.000 1.281 27 D CA 0.503 54.526 54.000 0.039 0.000 0.804 27 D CB 0.959 41.824 40.800 0.107 0.000 1.331 27 D HN 0.395 nan 8.370 nan 0.000 0.432 28 S N 0.565 116.318 115.700 0.088 0.000 2.537 28 S HA 0.315 4.801 4.470 0.027 0.000 0.275 28 S C 1.325 176.022 174.600 0.163 0.000 1.272 28 S CA -0.543 57.705 58.200 0.079 0.000 1.050 28 S CB 0.527 63.757 63.200 0.050 0.000 0.961 28 S HN 0.458 nan 8.310 nan 0.000 0.496 29 I N 4.430 125.065 120.570 0.109 0.000 3.001 29 I HA 0.094 4.280 4.170 0.027 0.000 0.268 29 I C 2.045 178.242 176.117 0.133 0.000 1.267 29 I CA 0.823 62.208 61.300 0.140 0.000 1.472 29 I CB -0.474 37.538 38.000 0.019 0.000 1.089 29 I HN 0.910 nan 8.210 nan 0.000 0.468 30 G N -0.042 108.800 108.800 0.070 0.000 2.470 30 G HA2 -0.245 3.732 3.960 0.027 0.000 0.220 30 G HA3 -0.245 3.732 3.960 0.027 0.000 0.220 30 G C 1.322 176.236 174.900 0.023 0.000 1.121 30 G CA 1.281 46.401 45.100 0.033 0.000 0.766 30 G HN 0.495 nan 8.290 nan 0.000 0.553 31 T N -3.016 111.521 114.554 -0.027 0.000 3.134 31 T HA 0.426 4.792 4.350 0.027 0.000 0.260 31 T C -0.167 174.389 174.700 -0.240 0.000 1.027 31 T CA -0.537 61.474 62.100 -0.149 0.000 0.913 31 T CB -0.124 68.594 68.868 -0.250 0.000 1.046 31 T HN 0.132 nan 8.240 nan 0.000 0.553 32 Y N 0.487 120.795 120.300 0.014 0.000 2.429 32 Y HA 0.597 5.163 4.550 0.027 0.000 0.342 32 Y C 0.053 175.975 175.900 0.037 0.000 1.004 32 Y CA -1.539 56.579 58.100 0.031 0.000 1.075 32 Y CB 1.607 40.087 38.460 0.034 0.000 1.214 32 Y HN -0.132 nan 8.280 nan 0.000 0.455 33 V N 5.085 125.134 119.914 0.225 0.000 2.614 33 V HA 0.183 4.319 4.120 0.027 0.000 0.291 33 V C -0.057 176.202 176.094 0.276 0.000 1.049 33 V CA -0.314 62.102 62.300 0.192 0.000 1.038 33 V CB 0.611 32.513 31.823 0.130 0.000 0.980 33 V HN 0.469 nan 8.190 nan 0.000 0.481 34 I N 3.728 124.427 120.570 0.215 0.000 2.474 34 I HA 0.656 4.842 4.170 0.027 0.000 0.294 34 I C 0.522 176.705 176.117 0.110 0.000 1.005 34 I CA -0.026 61.343 61.300 0.115 0.000 1.113 34 I CB 1.495 39.466 38.000 -0.048 0.000 1.289 34 I HN 0.713 nan 8.210 nan 0.000 0.436 35 G N 4.441 113.168 108.800 -0.122 0.000 2.519 35 G HA2 0.603 4.579 3.960 0.027 0.000 0.307 35 G HA3 0.603 4.579 3.960 0.027 0.000 0.307 35 G C -2.253 172.369 174.900 -0.463 0.000 1.266 35 G CA -0.437 44.496 45.100 -0.278 0.000 0.970 35 G HN 0.480 nan 8.290 nan 0.000 0.481 36 W N 0.192 121.295 121.300 -0.329 0.000 2.632 36 W HA 0.732 5.407 4.660 0.025 0.000 0.328 36 W C -0.991 175.263 176.519 -0.441 0.000 1.044 36 W CA -0.476 56.758 57.345 -0.184 0.000 1.225 36 W CB 2.107 31.515 29.460 -0.087 0.000 1.396 36 W HN 0.295 nan 8.180 nan 0.000 0.499 37 F N 1.764 121.863 119.950 0.250 0.000 2.620 37 F HA 0.681 5.224 4.527 0.027 0.000 0.320 37 F C 0.044 175.974 175.800 0.216 0.000 1.069 37 F CA -1.488 56.630 58.000 0.197 0.000 0.953 37 F CB 2.034 41.159 39.000 0.208 0.000 1.322 37 F HN 0.264 nan 8.300 nan 0.000 0.479 38 R N 0.886 121.517 120.500 0.219 0.000 2.774 38 R HA 0.691 5.047 4.340 0.027 0.000 0.272 38 R C -1.958 174.374 176.300 0.053 0.000 1.000 38 R CA -1.038 55.020 56.100 -0.070 0.000 0.906 38 R CB 2.451 32.283 30.300 -0.780 0.000 1.227 38 R HN 0.707 nan 8.270 nan 0.000 0.468 39 Q N 2.014 121.852 119.800 0.064 0.000 2.275 39 Q HA 0.522 4.878 4.340 0.027 0.000 0.266 39 Q C -1.429 174.598 176.000 0.045 0.000 1.002 39 Q CA -0.634 55.216 55.803 0.078 0.000 0.761 39 Q CB 2.275 31.088 28.738 0.124 0.000 1.255 39 Q HN 0.849 nan 8.270 nan 0.000 0.446 40 A N 5.061 127.896 122.820 0.025 0.000 2.407 40 A HA 0.381 4.717 4.320 0.027 0.000 0.248 40 A C -1.627 175.979 177.584 0.037 0.000 1.082 40 A CA -1.072 50.983 52.037 0.031 0.000 0.785 40 A CB -0.109 18.908 19.000 0.028 0.000 1.020 40 A HN 0.794 nan 8.150 nan 0.000 0.489 41 P HA -0.238 nan 4.420 nan 0.000 0.226 41 P C 0.973 178.288 177.300 0.026 0.000 1.154 41 P CA 2.503 65.623 63.100 0.034 0.000 0.901 41 P CB 0.137 31.855 31.700 0.031 0.000 0.788 42 G N -3.286 105.527 108.800 0.022 0.000 4.110 42 G HA2 0.101 4.078 3.960 0.027 0.000 0.292 42 G HA3 0.101 4.078 3.960 0.027 0.000 0.292 42 G C 0.286 175.194 174.900 0.014 0.000 1.020 42 G CA -0.177 44.932 45.100 0.015 0.000 0.808 42 G HN 0.067 nan 8.290 nan 0.000 0.474 43 K N 1.035 121.446 120.400 0.018 0.000 2.267 43 K HA 0.365 4.701 4.320 0.027 0.000 0.236 43 K C 0.357 176.966 176.600 0.016 0.000 1.030 43 K CA -0.553 55.746 56.287 0.019 0.000 0.930 43 K CB 1.367 33.881 32.500 0.025 0.000 1.182 43 K HN 0.464 nan 8.250 nan 0.000 0.474 44 E N 0.852 121.065 120.200 0.021 0.000 2.345 44 E HA 0.149 4.515 4.350 0.027 0.000 0.259 44 E C -0.392 176.230 176.600 0.036 0.000 1.117 44 E CA -0.585 55.825 56.400 0.018 0.000 0.913 44 E CB 1.070 30.787 29.700 0.028 0.000 1.057 44 E HN 0.304 nan 8.360 nan 0.000 0.432 45 R N 1.838 122.352 120.500 0.024 0.000 2.370 45 R HA 0.213 4.570 4.340 0.027 0.000 0.309 45 R C -0.073 176.337 176.300 0.183 0.000 1.059 45 R CA -0.149 55.990 56.100 0.066 0.000 0.981 45 R CB 0.048 30.317 30.300 -0.052 0.000 0.972 45 R HN 0.610 nan 8.270 nan 0.000 0.437 46 I N 1.543 122.246 120.570 0.221 0.000 2.530 46 I HA 0.342 4.529 4.170 0.027 0.000 0.297 46 I C -0.760 175.519 176.117 0.271 0.000 1.011 46 I CA -1.298 60.149 61.300 0.245 0.000 1.107 46 I CB 1.437 39.516 38.000 0.131 0.000 1.285 46 I HN 0.560 nan 8.210 nan 0.000 0.436 47 Y N 5.359 125.703 120.300 0.073 0.000 2.511 47 Y HA 0.298 4.866 4.550 0.029 0.000 0.332 47 Y C -0.065 175.711 175.900 -0.207 0.000 1.177 47 Y CA 0.178 58.073 58.100 -0.341 0.000 1.422 47 Y CB 0.961 39.324 38.460 -0.162 0.000 1.271 47 Y HN 0.679 nan 8.280 nan 0.000 0.550 48 L N 4.636 125.266 121.223 -0.989 0.000 2.588 48 L HA 0.555 4.912 4.340 0.027 0.000 0.194 48 L C 0.266 176.641 176.870 -0.825 0.000 1.070 48 L CA 0.269 54.736 54.840 -0.623 0.000 0.852 48 L CB 0.053 42.046 42.059 -0.109 0.000 1.199 48 L HN 0.708 nan 8.230 nan 0.000 0.486 49 A N -0.336 121.964 122.820 -0.867 0.000 2.608 49 A HA 0.631 4.968 4.320 0.027 0.000 0.292 49 A C -0.892 176.586 177.584 -0.177 0.000 1.066 49 A CA -0.073 51.669 52.037 -0.493 0.000 0.676 49 A CB 1.433 20.315 19.000 -0.197 0.000 1.277 49 A HN 0.067 nan 8.150 nan 0.000 0.413 50 T N -1.161 113.367 114.554 -0.043 0.000 2.900 50 T HA 0.727 5.094 4.350 0.027 0.000 0.295 50 T C -0.887 173.810 174.700 -0.004 0.000 1.044 50 T CA -0.446 61.738 62.100 0.139 0.000 0.995 50 T CB 1.341 70.439 68.868 0.383 0.000 1.072 50 T HN 1.438 nan 8.240 nan 0.000 0.473 51 I N 2.192 122.807 120.570 0.075 0.000 2.478 51 I HA 0.653 4.840 4.170 0.027 0.000 0.287 51 I C 0.655 176.842 176.117 0.117 0.000 1.042 51 I CA -0.584 60.736 61.300 0.033 0.000 1.067 51 I CB 1.232 39.240 38.000 0.014 0.000 1.233 51 I HN 1.033 nan 8.210 nan 0.000 0.431 52 G N 5.702 114.628 108.800 0.210 0.000 2.683 52 G HA2 0.165 4.142 3.960 0.027 0.000 0.260 52 G HA3 0.165 4.142 3.960 0.027 0.000 0.260 52 G C 0.483 175.508 174.900 0.208 0.000 1.238 52 G CA -0.494 44.769 45.100 0.272 0.000 0.934 52 G HN 0.827 nan 8.290 nan 0.000 0.534 53 R N -1.107 119.518 120.500 0.207 0.000 2.365 53 R HA 0.156 4.513 4.340 0.027 0.000 0.223 53 R C 0.331 176.867 176.300 0.394 0.000 0.899 53 R CA -0.236 55.983 56.100 0.197 0.000 1.059 53 R CB 0.209 30.572 30.300 0.105 0.000 1.086 53 R HN 0.404 nan 8.270 nan 0.000 0.522 54 N N 1.244 120.150 118.700 0.343 0.000 2.456 54 N HA 0.189 4.946 4.740 0.027 0.000 0.288 54 N C -0.955 174.644 175.510 0.148 0.000 1.059 54 N CA -0.722 52.461 53.050 0.223 0.000 0.946 54 N CB 1.224 39.774 38.487 0.106 0.000 1.150 54 N HN -0.137 nan 8.380 nan 0.000 0.479 55 L N 2.588 123.751 121.223 -0.100 0.000 2.453 55 L HA 0.055 4.412 4.340 0.027 0.000 0.272 55 L C 1.076 177.872 176.870 -0.123 0.000 1.182 55 L CA 0.461 55.097 54.840 -0.341 0.000 0.858 55 L CB 1.324 43.171 42.059 -0.354 0.000 1.120 55 L HN 0.508 nan 8.230 nan 0.000 0.474 56 V N 2.276 122.132 119.914 -0.096 0.000 3.431 56 V HA 0.364 4.501 4.120 0.027 0.000 0.253 56 V C 0.854 176.927 176.094 -0.036 0.000 1.184 56 V CA 0.867 63.161 62.300 -0.010 0.000 1.104 56 V CB 0.798 32.662 31.823 0.067 0.000 0.799 56 V HN 0.912 nan 8.190 nan 0.000 0.462 57 G N -1.078 107.672 108.800 -0.083 0.000 2.645 57 G HA2 0.460 4.437 3.960 0.027 0.000 0.292 57 G HA3 0.460 4.437 3.960 0.027 0.000 0.292 57 G C -2.577 172.254 174.900 -0.115 0.000 1.415 57 G CA -0.445 44.613 45.100 -0.069 0.000 0.785 57 G HN -0.077 nan 8.290 nan 0.000 0.483 58 P HA -0.068 nan 4.420 nan 0.000 0.216 58 P C 1.442 178.673 177.300 -0.115 0.000 1.154 58 P CA 1.949 64.996 63.100 -0.088 0.000 0.865 58 P CB 0.413 32.084 31.700 -0.048 0.000 0.789 59 S N -2.103 113.544 115.700 -0.089 0.000 2.650 59 S HA 0.145 4.632 4.470 0.027 0.000 0.240 59 S C -0.431 174.135 174.600 -0.056 0.000 1.007 59 S CA -0.356 57.805 58.200 -0.064 0.000 0.984 59 S CB -0.428 62.769 63.200 -0.006 0.000 0.910 59 S HN -0.075 nan 8.310 nan 0.000 0.509 60 D N 0.541 120.865 120.400 -0.127 0.000 2.629 60 D HA 0.442 5.098 4.640 0.027 0.000 0.250 60 D C -0.903 175.325 176.300 -0.120 0.000 1.126 60 D CA -0.233 53.743 54.000 -0.040 0.000 0.852 60 D CB 1.050 41.859 40.800 0.014 0.000 1.335 60 D HN 0.104 nan 8.370 nan 0.000 0.518 61 F N 1.039 121.017 119.950 0.047 0.000 2.378 61 F HA 0.296 4.838 4.527 0.025 0.000 0.325 61 F C 0.576 176.415 175.800 0.064 0.000 1.097 61 F CA -0.966 57.074 58.000 0.066 0.000 1.079 61 F CB 0.546 39.585 39.000 0.064 0.000 1.240 61 F HN 0.254 nan 8.300 nan 0.000 0.519 62 Y N 1.048 121.472 120.300 0.207 0.000 2.702 62 Y HA 0.245 4.814 4.550 0.032 0.000 0.336 62 Y C -0.009 175.952 175.900 0.101 0.000 1.235 62 Y CA 0.273 58.439 58.100 0.111 0.000 1.492 62 Y CB 0.201 38.703 38.460 0.069 0.000 1.308 62 Y HN 0.517 nan 8.280 nan 0.000 0.589 63 T N 7.883 121.821 114.554 -1.026 0.000 2.971 63 T HA 0.498 4.865 4.350 0.027 0.000 0.304 63 T C -1.167 173.025 174.700 -0.847 0.000 1.038 63 T CA -0.822 60.840 62.100 -0.730 0.000 1.007 63 T CB 0.862 69.562 68.868 -0.280 0.000 1.055 63 T HN 0.655 nan 8.240 nan 0.000 0.451 64 R N 2.141 122.249 120.500 -0.653 0.000 2.686 64 R HA 0.610 4.967 4.340 0.027 0.000 0.283 64 R C -1.657 174.356 176.300 -0.478 0.000 0.978 64 R CA -0.728 55.170 56.100 -0.337 0.000 0.897 64 R CB 2.047 32.354 30.300 0.012 0.000 1.192 64 R HN 0.565 nan 8.270 nan 0.000 0.457 65 Y N -0.254 120.069 120.300 0.039 0.000 2.512 65 Y HA 0.528 5.094 4.550 0.027 0.000 0.348 65 Y C 0.178 176.095 175.900 0.028 0.000 0.990 65 Y CA -0.865 57.223 58.100 -0.020 0.000 1.033 65 Y CB 2.109 40.539 38.460 -0.050 0.000 1.259 65 Y HN 0.648 nan 8.280 nan 0.000 0.461 66 A N 1.047 123.931 122.820 0.106 0.000 2.340 66 A HA 0.203 4.540 4.320 0.027 0.000 0.268 66 A C 0.862 178.476 177.584 0.050 0.000 1.100 66 A CA -0.284 51.820 52.037 0.112 0.000 0.803 66 A CB 0.247 19.259 19.000 0.020 0.000 1.043 66 A HN 0.913 nan 8.150 nan 0.000 0.488 67 D N 1.073 121.504 120.400 0.053 0.000 2.149 67 D HA -0.181 4.475 4.640 0.027 0.000 0.194 67 D C 2.314 178.582 176.300 -0.053 0.000 1.001 67 D CA 2.326 56.330 54.000 0.008 0.000 0.849 67 D CB -0.110 40.703 40.800 0.022 0.000 0.939 67 D HN 0.666 nan 8.370 nan 0.000 0.449 68 S N -0.595 115.065 115.700 -0.066 0.000 2.469 68 S HA -0.136 4.350 4.470 0.027 0.000 0.238 68 S C 1.891 176.344 174.600 -0.244 0.000 0.998 68 S CA 1.402 59.530 58.200 -0.119 0.000 0.957 68 S CB -0.181 62.963 63.200 -0.094 0.000 0.764 68 S HN 0.256 nan 8.310 nan 0.000 0.514 69 V N -3.099 116.630 119.914 -0.309 0.000 3.451 69 V HA 0.442 4.578 4.120 0.027 0.000 0.288 69 V C 0.380 176.228 176.094 -0.410 0.000 1.502 69 V CA -0.537 61.413 62.300 -0.583 0.000 1.026 69 V CB -0.574 30.676 31.823 -0.955 0.000 0.840 69 V HN 0.267 nan 8.190 nan 0.000 0.437 70 K N 1.315 121.573 120.400 -0.237 0.000 2.489 70 K HA 0.376 4.713 4.320 0.027 0.000 0.278 70 K C 1.357 177.798 176.600 -0.265 0.000 1.000 70 K CA 1.455 57.586 56.287 -0.260 0.000 1.012 70 K CB 0.245 32.689 32.500 -0.093 0.000 0.903 70 K HN 0.842 nan 8.250 nan 0.000 0.485 71 G N 3.843 112.449 108.800 -0.323 0.000 2.299 71 G HA2 -0.303 3.674 3.960 0.027 0.000 0.237 71 G HA3 -0.303 3.674 3.960 0.027 0.000 0.237 71 G C 0.946 175.749 174.900 -0.161 0.000 1.027 71 G CA 0.414 45.391 45.100 -0.205 0.000 0.619 71 G HN 0.697 nan 8.290 nan 0.000 0.513 72 R N -1.072 119.327 120.500 -0.169 0.000 2.250 72 R HA 0.428 4.784 4.340 0.027 0.000 0.194 72 R C 0.156 176.595 176.300 0.232 0.000 0.927 72 R CA 0.241 56.327 56.100 -0.023 0.000 1.052 72 R CB 0.344 30.604 30.300 -0.065 0.000 1.055 72 R HN 0.251 nan 8.270 nan 0.000 0.537 73 F N 0.487 120.302 119.950 -0.226 0.000 2.492 73 F HA 0.685 5.229 4.527 0.028 0.000 0.327 73 F C -0.064 175.582 175.800 -0.257 0.000 1.079 73 F CA -2.578 55.303 58.000 -0.199 0.000 0.967 73 F CB 1.698 40.624 39.000 -0.124 0.000 1.169 73 F HN -0.143 nan 8.300 nan 0.000 0.472 74 A N 2.196 125.050 122.820 0.057 0.000 2.381 74 A HA 0.648 4.985 4.320 0.027 0.000 0.299 74 A C -1.647 176.014 177.584 0.129 0.000 1.049 74 A CA -0.733 51.362 52.037 0.097 0.000 0.715 74 A CB 1.555 20.558 19.000 0.005 0.000 1.222 74 A HN 0.600 nan 8.150 nan 0.000 0.428 75 V N 3.109 123.180 119.914 0.261 0.000 2.472 75 V HA 0.842 4.978 4.120 0.027 0.000 0.290 75 V C 0.075 176.234 176.094 0.108 0.000 1.037 75 V CA 0.492 62.860 62.300 0.113 0.000 0.908 75 V CB 1.708 33.595 31.823 0.107 0.000 0.985 75 V HN 1.536 nan 8.190 nan 0.000 0.454 76 S N 6.208 121.957 115.700 0.081 0.000 2.627 76 S HA 0.729 5.216 4.470 0.027 0.000 0.283 76 S C -0.846 173.773 174.600 0.031 0.000 1.127 76 S CA -0.976 57.267 58.200 0.072 0.000 0.863 76 S CB 1.965 65.204 63.200 0.065 0.000 1.121 76 S HN 0.957 nan 8.310 nan 0.000 0.479 77 R N 0.673 121.162 120.500 -0.018 0.000 2.437 77 R HA 0.447 4.804 4.340 0.027 0.000 0.310 77 R C -1.783 174.474 176.300 -0.071 0.000 0.955 77 R CA -0.326 55.679 56.100 -0.159 0.000 0.851 77 R CB 1.205 31.127 30.300 -0.630 0.000 1.161 77 R HN 0.807 nan 8.270 nan 0.000 0.446 78 D N 3.455 123.829 120.400 -0.045 0.000 2.408 78 D HA 0.142 4.798 4.640 0.027 0.000 0.261 78 D C -0.172 176.124 176.300 -0.007 0.000 1.190 78 D CA -0.177 53.825 54.000 0.004 0.000 0.910 78 D CB 0.855 41.668 40.800 0.022 0.000 1.097 78 D HN 0.700 nan 8.370 nan 0.000 0.522 79 N N 1.288 119.986 118.700 -0.004 0.000 2.166 79 N HA -0.176 4.581 4.740 0.027 0.000 0.186 79 N C 1.858 177.382 175.510 0.024 0.000 1.019 79 N CA 0.961 54.015 53.050 0.006 0.000 0.856 79 N CB 0.282 38.791 38.487 0.036 0.000 0.993 79 N HN 0.371 nan 8.380 nan 0.000 0.426 80 A N 1.307 124.148 122.820 0.036 0.000 1.978 80 A HA -0.143 4.194 4.320 0.027 0.000 0.220 80 A C 1.760 179.357 177.584 0.021 0.000 1.170 80 A CA 1.419 53.475 52.037 0.031 0.000 0.636 80 A CB -0.081 18.940 19.000 0.036 0.000 0.810 80 A HN 0.221 nan 8.150 nan 0.000 0.448 81 K N -1.380 119.030 120.400 0.018 0.000 2.399 81 K HA 0.104 4.440 4.320 0.027 0.000 0.204 81 K C -0.015 176.590 176.600 0.007 0.000 1.023 81 K CA -0.002 56.292 56.287 0.012 0.000 1.127 81 K CB 0.289 32.797 32.500 0.013 0.000 0.856 81 K HN 0.340 nan 8.250 nan 0.000 0.514 82 N N 1.842 120.546 118.700 0.006 0.000 2.727 82 N HA -0.137 4.619 4.740 0.027 0.000 0.249 82 N C -1.583 173.923 175.510 -0.007 0.000 1.048 82 N CA 1.033 54.083 53.050 -0.000 0.000 0.714 82 N CB -0.966 37.520 38.487 -0.001 0.000 0.959 82 N HN 0.128 nan 8.380 nan 0.000 0.544 83 T N -1.020 113.532 114.554 -0.003 0.000 2.909 83 T HA 0.629 4.996 4.350 0.027 0.000 0.299 83 T C -0.527 174.181 174.700 0.014 0.000 1.073 83 T CA -0.504 61.601 62.100 0.008 0.000 0.999 83 T CB 2.546 71.426 68.868 0.021 0.000 1.098 83 T HN -0.108 nan 8.240 nan 0.000 0.477 84 V N 3.028 122.973 119.914 0.053 0.000 2.604 84 V HA 0.530 4.666 4.120 0.027 0.000 0.305 84 V C -0.582 175.653 176.094 0.235 0.000 1.043 84 V CA -0.877 61.484 62.300 0.102 0.000 0.888 84 V CB 2.038 33.913 31.823 0.087 0.000 0.995 84 V HN 0.877 nan 8.190 nan 0.000 0.429 85 N N 3.003 121.809 118.700 0.178 0.000 2.404 85 N HA 0.773 5.529 4.740 0.027 0.000 0.297 85 N C -1.391 174.093 175.510 -0.043 0.000 1.163 85 N CA -0.669 52.444 53.050 0.104 0.000 0.864 85 N CB 2.182 40.671 38.487 0.003 0.000 1.247 85 N HN 0.502 nan 8.380 nan 0.000 0.510 86 L N 1.628 122.632 121.223 -0.366 0.000 2.372 86 L HA 0.390 4.747 4.340 0.027 0.000 0.273 86 L C -1.226 175.320 176.870 -0.540 0.000 0.989 86 L CA -0.587 53.849 54.840 -0.674 0.000 0.841 86 L CB 1.339 42.463 42.059 -1.558 0.000 1.225 86 L HN 0.494 nan 8.230 nan 0.000 0.414 87 Q N 5.029 124.611 119.800 -0.363 0.000 2.279 87 Q HA 0.577 4.933 4.340 0.027 0.000 0.256 87 Q C -1.385 174.347 176.000 -0.446 0.000 0.937 87 Q CA 0.391 56.005 55.803 -0.314 0.000 0.933 87 Q CB 1.063 29.701 28.738 -0.166 0.000 1.189 87 Q HN 0.683 nan 8.270 nan 0.000 0.417 88 M N 4.310 123.586 119.600 -0.541 0.000 2.085 88 M HA 0.457 4.953 4.480 0.027 0.000 0.309 88 M C -0.896 175.247 176.300 -0.262 0.000 0.947 88 M CA -0.730 54.127 55.300 -0.739 0.000 0.918 88 M CB 1.420 33.335 32.600 -1.142 0.000 1.504 88 M HN 0.506 nan 8.290 nan 0.000 0.420 89 N N 0.723 119.411 118.700 -0.020 0.000 2.443 89 N HA 0.406 5.162 4.740 0.027 0.000 0.293 89 N C -0.309 175.242 175.510 0.069 0.000 1.159 89 N CA -0.320 52.735 53.050 0.008 0.000 0.904 89 N CB 1.658 40.145 38.487 -0.001 0.000 1.214 89 N HN 0.665 nan 8.380 nan 0.000 0.513 90 S N -0.235 115.477 115.700 0.021 0.000 3.447 90 S HA -0.185 4.301 4.470 0.027 0.000 0.371 90 S C 0.250 174.878 174.600 0.048 0.000 0.951 90 S CA 0.131 58.344 58.200 0.022 0.000 1.269 90 S CB -1.649 61.559 63.200 0.013 0.000 0.919 90 S HN 0.386 nan 8.310 nan 0.000 0.516 91 L N 0.796 122.044 121.223 0.041 0.000 2.456 91 L HA 0.258 4.614 4.340 0.027 0.000 0.272 91 L C 0.825 177.722 176.870 0.045 0.000 1.189 91 L CA 0.449 55.326 54.840 0.062 0.000 0.846 91 L CB 0.404 42.473 42.059 0.018 0.000 1.111 91 L HN 0.322 nan 8.230 nan 0.000 0.475 92 K N 3.037 123.473 120.400 0.061 0.000 2.350 92 K HA 0.376 4.713 4.320 0.027 0.000 0.241 92 K C -1.947 174.683 176.600 0.049 0.000 0.994 92 K CA -1.601 54.711 56.287 0.041 0.000 0.839 92 K CB 1.357 33.877 32.500 0.032 0.000 1.244 92 K HN 0.111 nan 8.250 nan 0.000 0.443 93 P HA -0.155 nan 4.420 nan 0.000 0.218 93 P C 0.006 177.338 177.300 0.053 0.000 1.148 93 P CA 1.213 64.337 63.100 0.040 0.000 0.822 93 P CB 0.227 31.944 31.700 0.028 0.000 0.784 94 E N -0.727 119.502 120.200 0.050 0.000 2.472 94 E HA -0.131 4.236 4.350 0.027 0.000 0.200 94 E C 0.786 177.437 176.600 0.085 0.000 1.046 94 E CA 0.540 56.972 56.400 0.053 0.000 0.871 94 E CB -0.416 29.305 29.700 0.035 0.000 0.806 94 E HN 0.387 nan 8.360 nan 0.000 0.533 95 D N 0.554 121.027 120.400 0.123 0.000 2.339 95 D HA -0.009 4.647 4.640 0.027 0.000 0.217 95 D C 0.093 176.551 176.300 0.263 0.000 1.050 95 D CA 0.356 54.490 54.000 0.223 0.000 0.856 95 D CB 0.283 41.245 40.800 0.270 0.000 0.922 95 D HN -0.028 nan 8.370 nan 0.000 0.518 96 T N 1.515 116.168 114.554 0.165 0.000 2.867 96 T HA 0.410 4.777 4.350 0.027 0.000 0.297 96 T C 0.270 175.064 174.700 0.157 0.000 0.989 96 T CA 0.129 62.324 62.100 0.158 0.000 1.159 96 T CB 0.937 69.859 68.868 0.091 0.000 0.928 96 T HN 0.184 nan 8.240 nan 0.000 0.538 97 A N 3.060 126.004 122.820 0.207 0.000 2.415 97 A HA 0.573 4.910 4.320 0.027 0.000 0.294 97 A C -1.370 176.300 177.584 0.145 0.000 1.019 97 A CA -0.770 51.324 52.037 0.095 0.000 0.603 97 A CB 0.629 19.569 19.000 -0.101 0.000 1.382 97 A HN 0.568 nan 8.150 nan 0.000 0.483 98 V N 0.895 120.840 119.914 0.052 0.000 2.427 98 V HA 0.524 4.660 4.120 0.027 0.000 0.286 98 V C -1.154 174.909 176.094 -0.051 0.000 1.034 98 V CA -0.124 62.189 62.300 0.022 0.000 0.893 98 V CB 0.949 32.747 31.823 -0.041 0.000 0.982 98 V HN 0.659 nan 8.190 nan 0.000 0.452 99 Y N 4.234 124.479 120.300 -0.092 0.000 2.360 99 Y HA 0.657 5.223 4.550 0.027 0.000 0.337 99 Y C -0.414 175.507 175.900 0.034 0.000 1.039 99 Y CA -0.590 57.578 58.100 0.113 0.000 1.109 99 Y CB 1.522 40.066 38.460 0.141 0.000 1.201 99 Y HN 0.522 nan 8.280 nan 0.000 0.458 100 Y N 1.143 121.706 120.300 0.438 0.000 2.512 100 Y HA 0.584 5.150 4.550 0.027 0.000 0.348 100 Y C -0.175 175.756 175.900 0.053 0.000 0.990 100 Y CA -1.463 56.805 58.100 0.280 0.000 1.033 100 Y CB 1.537 40.201 38.460 0.340 0.000 1.259 100 Y HN 0.717 nan 8.280 nan 0.000 0.461 101 c N 0.493 118.971 118.600 -0.203 0.000 2.454 101 c HA 1.044 5.631 4.570 0.027 0.000 0.336 101 c C -0.089 173.682 174.090 -0.532 0.000 1.189 101 c CA -0.751 55.129 56.329 -0.749 0.000 1.877 101 c CB 0.573 42.306 42.510 -1.295 0.000 2.348 101 c HN 1.046 nan 8.230 nan 0.000 0.508 102 A N 1.023 123.416 122.820 -0.711 0.000 2.566 102 A HA 1.014 5.351 4.320 0.027 0.000 0.292 102 A C -0.694 176.683 177.584 -0.344 0.000 1.112 102 A CA -0.092 51.422 52.037 -0.873 0.000 0.707 102 A CB 1.313 19.136 19.000 -1.962 0.000 1.302 102 A HN 2.415 nan 8.150 nan 0.000 0.409 103 A N 0.815 123.580 122.820 -0.091 0.000 2.393 103 A HA 0.814 5.151 4.320 0.027 0.000 0.306 103 A C -0.551 177.211 177.584 0.296 0.000 1.050 103 A CA -0.461 51.667 52.037 0.152 0.000 0.724 103 A CB 1.102 20.013 19.000 -0.149 0.000 1.248 103 A HN 1.157 nan 8.150 nan 0.000 0.424 104 K N -0.716 119.849 120.400 0.276 0.000 2.466 104 K HA 0.719 5.056 4.320 0.027 0.000 0.260 104 K C -0.070 176.626 176.600 0.160 0.000 1.011 104 K CA -0.225 56.108 56.287 0.077 0.000 0.871 104 K CB 1.592 33.851 32.500 -0.401 0.000 1.404 104 K HN 0.442 nan 8.250 nan 0.000 0.450 105 T N -2.836 111.771 114.554 0.088 0.000 3.092 105 T HA 0.099 4.465 4.350 0.027 0.000 0.258 105 T C 0.340 175.036 174.700 -0.006 0.000 1.031 105 T CA 0.194 62.326 62.100 0.053 0.000 0.925 105 T CB -0.350 68.550 68.868 0.054 0.000 1.036 105 T HN 0.747 nan 8.240 nan 0.000 0.544 106 T N -1.426 113.100 114.554 -0.046 0.000 2.901 106 T HA 0.487 4.853 4.350 0.027 0.000 0.293 106 T C 1.046 175.686 174.700 -0.100 0.000 1.084 106 T CA -0.029 62.058 62.100 -0.023 0.000 1.008 106 T CB 1.827 70.733 68.868 0.062 0.000 1.170 106 T HN 0.041 nan 8.240 nan 0.000 0.509 107 T N -2.245 112.225 114.554 -0.141 0.000 3.067 107 T HA 0.168 4.535 4.350 0.027 0.000 0.257 107 T C 0.506 174.978 174.700 -0.381 0.000 1.105 107 T CA -0.375 61.550 62.100 -0.292 0.000 1.104 107 T CB -0.462 68.150 68.868 -0.427 0.000 0.925 107 T HN 0.657 nan 8.240 nan 0.000 0.498 108 W N 0.981 122.208 121.300 -0.120 0.000 1.966 108 W HA 0.520 5.181 4.660 0.001 0.000 0.367 108 W C 1.761 178.192 176.519 -0.147 0.000 1.451 108 W CA 0.795 58.074 57.345 -0.111 0.000 1.538 108 W CB 0.002 29.407 29.460 -0.091 0.000 1.251 108 W HN 0.336 nan 8.180 nan 0.000 0.671 109 G N -0.632 108.306 108.800 0.229 0.000 2.729 109 G HA2 -0.076 3.901 3.960 0.027 0.000 0.216 109 G HA3 -0.076 3.901 3.960 0.027 0.000 0.216 109 G C 0.762 175.705 174.900 0.071 0.000 1.252 109 G CA 0.078 45.228 45.100 0.084 0.000 0.751 109 G HN 1.811 nan 8.290 nan 0.000 0.527 110 G N 0.505 109.315 108.800 0.017 0.000 2.349 110 G HA2 0.162 4.138 3.960 0.027 0.000 0.223 110 G HA3 0.162 4.138 3.960 0.027 0.000 0.223 110 G C 0.547 175.408 174.900 -0.065 0.000 0.736 110 G CA 0.938 46.029 45.100 -0.015 0.000 1.073 110 G HN 2.202 nan 8.290 nan 0.000 0.308 111 N N -0.772 117.821 118.700 -0.179 0.000 2.909 111 N HA -0.148 4.608 4.740 0.027 0.000 0.242 111 N C -0.115 175.413 175.510 0.031 0.000 0.975 111 N CA 1.758 54.480 53.050 -0.547 0.000 0.921 111 N CB -1.098 36.977 38.487 -0.686 0.000 1.112 111 N HN 0.824 nan 8.380 nan 0.000 0.581 112 D N -0.169 120.408 120.400 0.295 0.000 2.181 112 D HA 0.255 4.911 4.640 0.027 0.000 0.248 112 D C -1.505 175.174 176.300 0.632 0.000 1.020 112 D CA -1.180 53.038 54.000 0.364 0.000 0.891 112 D CB 1.883 42.829 40.800 0.243 0.000 1.187 112 D HN -0.024 nan 8.370 nan 0.000 0.443 113 P HA 0.048 nan 4.420 nan 0.000 0.255 113 P C 0.538 178.056 177.300 0.363 0.000 1.248 113 P CA 0.181 63.419 63.100 0.229 0.000 0.807 113 P CB 0.701 32.363 31.700 -0.063 0.000 1.150 114 N N 1.077 119.972 118.700 0.325 0.000 2.142 114 N HA -0.042 4.714 4.740 0.027 0.000 0.186 114 N C 0.598 176.249 175.510 0.236 0.000 1.023 114 N CA 0.984 54.161 53.050 0.213 0.000 0.852 114 N CB -0.184 38.380 38.487 0.130 0.000 0.998 114 N HN 0.242 nan 8.380 nan 0.000 0.424 115 N N 0.083 118.926 118.700 0.238 0.000 2.635 115 N HA 0.090 4.847 4.740 0.027 0.000 0.307 115 N C -1.164 174.278 175.510 -0.113 0.000 1.433 115 N CA -0.120 52.960 53.050 0.050 0.000 0.973 115 N CB -0.069 38.390 38.487 -0.047 0.000 1.304 115 N HN 0.150 nan 8.380 nan 0.000 0.507 116 W N 0.540 121.903 121.300 0.105 0.000 2.520 116 W HA 0.465 5.142 4.660 0.028 0.000 0.323 116 W C 1.437 177.934 176.519 -0.037 0.000 1.062 116 W CA -0.867 56.468 57.345 -0.017 0.000 1.215 116 W CB 0.682 29.988 29.460 -0.256 0.000 1.340 116 W HN -0.037 nan 8.180 nan 0.000 0.516 117 N N 1.124 119.814 118.700 -0.017 0.000 2.106 117 N HA -0.143 4.613 4.740 0.027 0.000 0.188 117 N C -0.546 174.630 175.510 -0.557 0.000 1.029 117 N CA 1.296 54.144 53.050 -0.336 0.000 0.848 117 N CB -0.054 38.154 38.487 -0.466 0.000 1.007 117 N HN 0.328 nan 8.380 nan 0.000 0.423 118 Y N -1.661 118.631 120.300 -0.014 0.000 2.477 118 Y HA 0.377 4.943 4.550 0.027 0.000 0.347 118 Y C -0.878 174.862 175.900 -0.266 0.000 0.981 118 Y CA -1.132 56.938 58.100 -0.051 0.000 1.033 118 Y CB 1.281 39.654 38.460 -0.145 0.000 1.245 118 Y HN -0.090 nan 8.280 nan 0.000 0.455 119 W N 0.450 121.805 121.300 0.093 0.000 2.936 119 W HA 0.690 5.366 4.660 0.027 0.000 0.338 119 W C 0.252 176.790 176.519 0.031 0.000 1.121 119 W CA -0.941 56.409 57.345 0.007 0.000 1.209 119 W CB 1.783 31.208 29.460 -0.059 0.000 1.420 119 W HN 0.697 nan 8.180 nan 0.000 0.516 120 G N 0.122 109.076 108.800 0.257 0.000 2.543 120 G HA2 0.189 4.165 3.960 0.027 0.000 0.290 120 G HA3 0.189 4.165 3.960 0.027 0.000 0.290 120 G C 0.247 175.325 174.900 0.297 0.000 1.310 120 G CA -0.327 44.886 45.100 0.189 0.000 1.025 120 G HN 0.584 nan 8.290 nan 0.000 0.502 121 Q N -1.143 118.764 119.800 0.179 0.000 2.302 121 Q HA 0.332 4.689 4.340 0.027 0.000 0.202 121 Q C 0.964 177.017 176.000 0.089 0.000 0.936 121 Q CA 0.916 56.812 55.803 0.156 0.000 0.886 121 Q CB -0.079 28.704 28.738 0.075 0.000 0.986 121 Q HN 1.313 nan 8.270 nan 0.000 0.487 122 G N 0.070 108.812 108.800 -0.096 0.000 2.712 122 G HA2 -0.158 3.818 3.960 0.027 0.000 0.686 122 G HA3 -0.158 3.818 3.960 0.027 0.000 0.686 122 G C -0.832 173.923 174.900 -0.241 0.000 1.181 122 G CA -0.179 44.562 45.100 -0.598 0.000 0.762 122 G HN 0.159 nan 8.290 nan 0.000 0.641 123 T N 0.285 114.735 114.554 -0.174 0.000 2.921 123 T HA 0.587 4.954 4.350 0.027 0.000 0.297 123 T C -0.089 174.614 174.700 0.005 0.000 1.013 123 T CA -0.230 61.845 62.100 -0.041 0.000 0.990 123 T CB 1.650 70.528 68.868 0.017 0.000 1.023 123 T HN 1.009 nan 8.240 nan 0.000 0.447 124 Q N 3.237 123.041 119.800 0.007 0.000 2.286 124 Q HA 0.570 4.926 4.340 0.027 0.000 0.257 124 Q C -1.327 174.697 176.000 0.042 0.000 0.941 124 Q CA -0.195 55.634 55.803 0.044 0.000 0.912 124 Q CB 0.873 29.626 28.738 0.024 0.000 1.192 124 Q HN 0.500 nan 8.270 nan 0.000 0.410 125 V N 4.509 124.480 119.914 0.096 0.000 2.444 125 V HA 0.484 4.620 4.120 0.027 0.000 0.294 125 V C -0.757 175.377 176.094 0.066 0.000 1.022 125 V CA -0.631 61.686 62.300 0.027 0.000 0.850 125 V CB 2.056 33.830 31.823 -0.082 0.000 0.992 125 V HN 0.916 nan 8.190 nan 0.000 0.426 126 T N 4.435 119.003 114.554 0.022 0.000 2.786 126 T HA 0.513 4.880 4.350 0.027 0.000 0.283 126 T C -0.400 174.309 174.700 0.016 0.000 0.992 126 T CA -0.435 61.684 62.100 0.032 0.000 0.954 126 T CB 1.535 70.416 68.868 0.021 0.000 0.934 126 T HN 0.297 nan 8.240 nan 0.000 0.440 127 V N 4.063 123.995 119.914 0.030 0.000 2.328 127 V HA 0.511 4.648 4.120 0.027 0.000 0.278 127 V C 0.633 176.738 176.094 0.018 0.000 1.021 127 V CA -0.706 61.605 62.300 0.018 0.000 0.838 127 V CB 0.696 32.537 31.823 0.031 0.000 0.999 127 V HN 1.052 nan 8.190 nan 0.000 0.447 128 S N 4.190 119.895 115.700 0.008 0.000 2.745 128 S HA 0.908 5.394 4.470 0.027 0.000 0.292 128 S C 0.040 174.643 174.600 0.005 0.000 1.127 128 S CA -0.207 57.998 58.200 0.008 0.000 1.007 128 S CB 2.044 65.248 63.200 0.005 0.000 1.165 128 S HN 0.906 nan 8.310 nan 0.000 0.544 129 S N 0.000 115.703 115.700 0.005 0.000 2.498 129 S HA 0.000 4.486 4.470 0.027 0.000 0.327 129 S CA 0.000 58.202 58.200 0.003 0.000 1.107 129 S CB 0.000 63.203 63.200 0.005 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517