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 1vow_1_K DATA FIRST_RESID 29 DATA SEQUENCE VKTYIPKNDE QNWVVVDASG VPLGRLATLI ASRIRGKHRP DFTPNMIQGD DATA SEQUENCE FVVVINAAQV ALTGKKLDDK VYTRYTGYQG GLKTETAREA LSKHPERVIE DATA SEQUENCE HAVFGMLPKG RQGRAMHTRL KVYAGETHPH SAQKPQVLKT QPL 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.111 176.094 0.028 0.000 1.182 29 V CA 0.000 62.311 62.300 0.018 0.000 1.235 29 V CB 0.000 31.831 31.823 0.014 0.000 1.184 30 K N 1.578 121.999 120.400 0.035 0.000 2.402 30 K HA -0.288 4.032 4.320 0.000 0.000 0.294 30 K C 0.327 176.966 176.600 0.065 0.000 1.526 30 K CA 1.684 58.001 56.287 0.049 0.000 0.866 30 K CB -1.890 30.639 32.500 0.049 0.000 0.934 30 K HN 0.740 nan 8.250 nan 0.000 0.920 31 T N -2.843 111.760 114.554 0.080 0.000 2.910 31 T HA 0.643 4.993 4.350 0.000 0.000 0.279 31 T C -0.527 174.272 174.700 0.164 0.000 0.989 31 T CA -0.235 61.928 62.100 0.105 0.000 0.968 31 T CB 1.128 70.047 68.868 0.086 0.000 1.135 31 T HN 0.790 nan 8.240 nan 0.000 0.562 32 Y N -0.500 119.799 120.300 -0.002 0.000 2.558 32 Y HA 0.590 5.140 4.550 0.000 0.000 0.333 32 Y C -1.887 174.001 175.900 -0.020 0.000 1.125 32 Y CA -1.654 56.441 58.100 -0.007 0.000 1.039 32 Y CB 1.373 39.828 38.460 -0.008 0.000 1.331 32 Y HN 0.848 nan 8.280 nan 0.000 0.456 33 I N 8.437 128.569 120.570 -0.729 0.000 2.325 33 I HA 0.462 4.632 4.170 0.000 0.000 0.291 33 I C -1.864 173.671 176.117 -0.970 0.000 1.019 33 I CA -2.848 58.084 61.300 -0.613 0.000 1.302 33 I CB 1.499 39.273 38.000 -0.376 0.000 1.401 33 I HN 0.559 nan 8.210 nan 0.000 0.485 34 P HA -0.146 nan 4.420 nan 0.000 0.225 34 P C -0.420 176.786 177.300 -0.155 0.000 1.156 34 P CA 0.615 63.604 63.100 -0.186 0.000 0.787 34 P CB 0.059 31.742 31.700 -0.028 0.000 0.802 35 K N 0.612 120.906 120.400 -0.177 0.000 3.372 35 K HA -0.171 4.149 4.320 0.000 0.000 0.272 35 K C 0.064 176.647 176.600 -0.027 0.000 1.037 35 K CA 0.633 56.861 56.287 -0.098 0.000 0.777 35 K CB -2.745 29.699 32.500 -0.093 0.000 1.347 35 K HN 0.518 nan 8.250 nan 0.000 0.460 36 N N 0.332 119.029 118.700 -0.005 0.000 2.385 36 N HA -0.196 4.544 4.740 0.000 0.000 0.290 36 N C -0.260 175.280 175.510 0.050 0.000 1.440 36 N CA 1.795 54.877 53.050 0.053 0.000 0.633 36 N CB -0.257 38.273 38.487 0.072 0.000 0.927 36 N HN 0.696 nan 8.380 nan 0.000 0.496 37 D N 1.675 122.105 120.400 0.050 0.000 2.020 37 D HA 0.029 4.669 4.640 0.000 0.000 0.321 37 D C -0.696 175.618 176.300 0.023 0.000 1.334 37 D CA 0.092 54.117 54.000 0.042 0.000 1.243 37 D CB -0.195 40.639 40.800 0.056 0.000 2.339 37 D HN 0.398 nan 8.370 nan 0.000 0.357 38 E N 1.384 121.594 120.200 0.017 0.000 2.070 38 E HA 0.443 4.793 4.350 0.000 0.000 0.261 38 E C -1.325 175.260 176.600 -0.025 0.000 0.926 38 E CA 0.034 56.428 56.400 -0.010 0.000 0.760 38 E CB 0.518 30.220 29.700 0.002 0.000 1.133 38 E HN 0.221 nan 8.360 nan 0.000 0.420 39 Q N 2.834 122.605 119.800 -0.048 0.000 2.418 39 Q HA 0.490 4.830 4.340 0.000 0.000 0.282 39 Q C -0.924 174.908 176.000 -0.281 0.000 1.044 39 Q CA -0.941 54.841 55.803 -0.035 0.000 0.813 39 Q CB 1.983 30.855 28.738 0.223 0.000 1.428 39 Q HN 0.322 nan 8.270 nan 0.000 0.402 40 N N 1.413 119.941 118.700 -0.286 0.000 2.658 40 N HA 0.062 4.802 4.740 0.000 0.000 0.238 40 N C -1.593 173.714 175.510 -0.339 0.000 1.495 40 N CA -0.180 52.578 53.050 -0.486 0.000 0.883 40 N CB 0.484 38.815 38.487 -0.260 0.000 1.463 40 N HN 0.579 nan 8.380 nan 0.000 0.531 41 W N 0.919 122.245 121.300 0.042 0.000 2.073 41 W HA 0.415 5.075 4.660 0.000 0.000 0.358 41 W C -0.298 176.248 176.519 0.046 0.000 1.321 41 W CA -0.402 56.982 57.345 0.065 0.000 1.317 41 W CB -0.129 29.409 29.460 0.130 0.000 1.226 41 W HN -0.120 nan 8.180 nan 0.000 0.622 42 V N 2.625 122.726 119.914 0.312 0.000 2.443 42 V HA 0.165 4.285 4.120 0.000 0.000 0.293 42 V C -0.050 176.186 176.094 0.235 0.000 1.021 42 V CA -1.437 60.983 62.300 0.199 0.000 0.848 42 V CB 0.906 32.790 31.823 0.102 0.000 0.998 42 V HN 0.587 nan 8.190 nan 0.000 0.424 43 V N 5.970 126.030 119.914 0.244 0.000 2.678 43 V HA -0.073 4.047 4.120 0.000 0.000 0.304 43 V C 0.820 176.993 176.094 0.132 0.000 1.086 43 V CA 0.442 62.861 62.300 0.199 0.000 1.246 43 V CB 0.406 32.325 31.823 0.161 0.000 0.861 43 V HN 0.646 nan 8.190 nan 0.000 0.491 44 V N 5.110 125.097 119.914 0.122 0.000 3.287 44 V HA 0.050 4.170 4.120 0.000 0.000 0.306 44 V C 0.897 177.035 176.094 0.074 0.000 1.103 44 V CA 0.178 62.532 62.300 0.090 0.000 1.159 44 V CB 0.644 32.519 31.823 0.086 0.000 1.036 44 V HN 0.986 nan 8.190 nan 0.000 0.487 45 D N 0.863 121.298 120.400 0.059 0.000 2.652 45 D HA 0.352 4.992 4.640 0.000 0.000 0.261 45 D C 1.442 177.768 176.300 0.045 0.000 1.024 45 D CA 1.155 55.183 54.000 0.047 0.000 0.958 45 D CB -0.269 40.555 40.800 0.040 0.000 1.113 45 D HN 0.918 nan 8.370 nan 0.000 0.471 46 A N -0.043 122.804 122.820 0.045 0.000 2.847 46 A HA -0.227 4.093 4.320 0.000 0.000 0.263 46 A C 0.926 178.531 177.584 0.035 0.000 1.391 46 A CA 0.905 52.968 52.037 0.043 0.000 0.866 46 A CB -2.417 16.615 19.000 0.053 0.000 1.057 46 A HN 0.165 nan 8.150 nan 0.000 0.673 47 S N 0.176 115.895 115.700 0.031 0.000 3.544 47 S HA 0.455 4.925 4.470 0.000 0.000 0.227 47 S C 0.911 175.525 174.600 0.023 0.000 1.387 47 S CA 1.117 59.332 58.200 0.025 0.000 1.182 47 S CB -0.664 62.550 63.200 0.024 0.000 1.243 47 S HN 2.350 nan 8.310 nan 0.000 0.467 48 G N 0.670 109.485 108.800 0.024 0.000 2.798 48 G HA2 -0.139 3.821 3.960 0.000 0.000 0.658 48 G HA3 -0.139 3.821 3.960 0.000 0.000 0.658 48 G C -0.384 174.530 174.900 0.024 0.000 1.148 48 G CA -0.769 44.344 45.100 0.022 0.000 1.200 48 G HN 0.453 nan 8.290 nan 0.000 0.519 49 V N 4.214 124.143 119.914 0.026 0.000 2.928 49 V HA 0.522 4.642 4.120 0.000 0.000 0.307 49 V C -0.676 175.431 176.094 0.023 0.000 1.105 49 V CA 0.571 62.887 62.300 0.026 0.000 1.223 49 V CB 1.022 32.862 31.823 0.029 0.000 0.930 49 V HN 0.871 nan 8.190 nan 0.000 0.499 50 P HA 0.408 nan 4.420 nan 0.000 0.302 50 P C -1.452 175.858 177.300 0.017 0.000 1.275 50 P CA -0.697 62.414 63.100 0.018 0.000 0.963 50 P CB 2.048 33.758 31.700 0.017 0.000 1.394 51 L N 0.249 121.480 121.223 0.014 0.000 2.732 51 L HA 0.463 4.803 4.340 0.000 0.000 0.246 51 L C 0.494 177.369 176.870 0.008 0.000 1.407 51 L CA 0.464 55.311 54.840 0.012 0.000 0.861 51 L CB -0.362 41.705 42.059 0.013 0.000 1.161 51 L HN 0.913 nan 8.230 nan 0.000 0.510 52 G N 1.046 109.850 108.800 0.006 0.000 4.081 52 G HA2 -0.026 3.934 3.960 0.000 0.000 0.192 52 G HA3 -0.026 3.934 3.960 0.000 0.000 0.192 52 G C 0.681 175.580 174.900 -0.002 0.000 0.917 52 G CA -0.487 44.613 45.100 0.000 0.000 0.915 52 G HN 0.283 nan 8.290 nan 0.000 0.330 53 R N 1.123 121.624 120.500 0.002 0.000 3.130 53 R HA 0.480 4.820 4.340 0.000 0.000 0.348 53 R C 0.757 177.061 176.300 0.006 0.000 1.241 53 R CA -0.324 55.777 56.100 0.002 0.000 1.141 53 R CB 0.531 30.834 30.300 0.005 0.000 1.453 53 R HN 0.294 nan 8.270 nan 0.000 0.590 54 L N -0.078 121.149 121.223 0.007 0.000 2.546 54 L HA 0.326 4.666 4.340 0.000 0.000 0.185 54 L C 1.439 178.316 176.870 0.011 0.000 1.247 54 L CA 1.334 56.182 54.840 0.013 0.000 0.848 54 L CB -0.650 41.420 42.059 0.018 0.000 1.133 54 L HN 0.242 nan 8.230 nan 0.000 0.504 55 A N -0.719 122.106 122.820 0.009 0.000 2.258 55 A HA 0.055 4.375 4.320 0.000 0.000 0.206 55 A C 1.258 178.829 177.584 -0.021 0.000 1.222 55 A CA 1.258 53.298 52.037 0.005 0.000 0.822 55 A CB -0.754 18.252 19.000 0.010 0.000 0.804 55 A HN 0.659 nan 8.150 nan 0.000 0.483 56 T N -1.629 112.913 114.554 -0.020 0.000 3.009 56 T HA 0.173 4.523 4.350 0.000 0.000 0.267 56 T C 0.934 175.620 174.700 -0.023 0.000 0.942 56 T CA -0.287 61.794 62.100 -0.031 0.000 0.883 56 T CB 0.085 68.932 68.868 -0.035 0.000 1.192 56 T HN 0.191 nan 8.240 nan 0.000 0.524 57 L N 2.204 123.421 121.223 -0.010 0.000 2.612 57 L HA 0.288 4.628 4.340 0.000 0.000 0.230 57 L C 1.258 178.125 176.870 -0.004 0.000 1.140 57 L CA 0.474 55.311 54.840 -0.005 0.000 0.896 57 L CB -0.804 41.258 42.059 0.006 0.000 1.065 57 L HN 0.202 nan 8.230 nan 0.000 0.447 58 I N -0.385 120.180 120.570 -0.009 0.000 2.493 58 I HA -0.139 4.031 4.170 0.000 0.000 0.254 58 I C 1.904 178.011 176.117 -0.018 0.000 1.160 58 I CA 0.755 62.050 61.300 -0.009 0.000 1.445 58 I CB -1.358 36.636 38.000 -0.010 0.000 1.086 58 I HN 0.180 nan 8.210 nan 0.000 0.433 59 A N -0.286 122.516 122.820 -0.030 0.000 3.176 59 A HA 0.310 4.630 4.320 0.000 0.000 0.182 59 A C 1.485 179.042 177.584 -0.044 0.000 2.036 59 A CA 0.648 52.657 52.037 -0.047 0.000 0.938 59 A CB -0.419 18.546 19.000 -0.059 0.000 1.909 59 A HN 0.238 nan 8.150 nan 0.000 0.760 60 S N -2.604 113.057 115.700 -0.064 0.000 3.587 60 S HA -0.230 4.240 4.470 0.000 0.000 0.337 60 S C 0.747 175.308 174.600 -0.065 0.000 1.119 60 S CA 2.286 60.450 58.200 -0.059 0.000 0.976 60 S CB -0.705 62.480 63.200 -0.025 0.000 0.922 60 S HN 1.590 nan 8.310 nan 0.000 0.503 61 R N -0.687 119.767 120.500 -0.076 0.000 4.290 61 R HA 0.232 4.572 4.340 0.000 0.000 0.036 61 R C 1.081 177.392 176.300 0.018 0.000 0.800 61 R CA 0.788 56.881 56.100 -0.011 0.000 2.409 61 R CB -1.356 28.971 30.300 0.046 0.000 1.201 61 R HN 0.402 nan 8.270 nan 0.000 0.471 62 I N 1.978 122.559 120.570 0.018 0.000 2.151 62 I HA -0.120 4.050 4.170 0.000 0.000 0.243 62 I C 2.104 178.219 176.117 -0.003 0.000 1.080 62 I CA 1.928 63.257 61.300 0.047 0.000 1.339 62 I CB -0.264 37.739 38.000 0.004 0.000 1.039 62 I HN 0.359 nan 8.210 nan 0.000 0.409 63 R N 0.599 121.011 120.500 -0.146 0.000 2.119 63 R HA 0.118 4.458 4.340 0.000 0.000 0.222 63 R C 0.369 176.250 176.300 -0.699 0.000 1.088 63 R CA 1.066 57.021 56.100 -0.241 0.000 0.984 63 R CB -0.167 30.027 30.300 -0.176 0.000 0.884 63 R HN 0.547 nan 8.270 nan 0.000 0.447 64 G N 1.321 109.552 108.800 -0.947 0.000 2.733 64 G HA2 -0.066 3.894 3.960 0.000 0.000 0.223 64 G HA3 -0.066 3.894 3.960 0.000 0.000 0.223 64 G C -1.153 173.367 174.900 -0.633 0.000 3.546 64 G CA -0.745 43.358 45.100 -1.662 0.000 0.654 64 G HN 0.048 nan 8.290 nan 0.000 0.432 65 K N 1.420 121.619 120.400 -0.335 0.000 2.285 65 K HA 0.507 4.827 4.320 0.000 0.000 0.286 65 K C 1.332 177.923 176.600 -0.015 0.000 1.072 65 K CA -0.165 56.029 56.287 -0.155 0.000 0.913 65 K CB 0.046 32.411 32.500 -0.224 0.000 1.067 65 K HN 0.717 nan 8.250 nan 0.000 0.479 66 H N 2.011 121.099 119.070 0.030 0.000 4.820 66 H HA -0.210 4.346 4.556 0.000 0.000 0.092 66 H C -0.605 174.784 175.328 0.101 0.000 0.591 66 H CA 0.921 57.006 56.048 0.061 0.000 1.165 66 H CB -0.531 29.278 29.762 0.079 0.000 0.547 66 H HN 0.712 nan 8.280 nan 0.000 0.670 67 R N -0.049 120.630 120.500 0.299 0.000 2.532 67 R HA -0.109 4.231 4.340 0.000 0.000 0.317 67 R C -2.118 174.389 176.300 0.346 0.000 1.026 67 R CA 0.719 57.078 56.100 0.432 0.000 0.846 67 R CB -0.852 29.583 30.300 0.224 0.000 2.375 67 R HN 0.512 nan 8.270 nan 0.000 0.497 68 P HA -0.018 nan 4.420 nan 0.000 0.222 68 P C 0.289 177.651 177.300 0.103 0.000 1.153 68 P CA 1.189 64.376 63.100 0.144 0.000 0.798 68 P CB 0.448 32.194 31.700 0.075 0.000 0.796 69 D N -2.429 118.034 120.400 0.105 0.000 4.482 69 D HA 0.031 4.671 4.640 0.000 0.000 0.178 69 D C -1.004 175.335 176.300 0.064 0.000 1.148 69 D CA -0.494 53.557 54.000 0.084 0.000 0.765 69 D CB -1.307 39.527 40.800 0.057 0.000 1.544 69 D HN -0.194 nan 8.370 nan 0.000 0.738 70 F N 1.647 121.626 119.950 0.047 0.000 2.506 70 F HA 0.074 4.601 4.527 0.000 0.000 0.387 70 F C 1.228 177.044 175.800 0.027 0.000 1.053 70 F CA 1.025 59.046 58.000 0.035 0.000 1.083 70 F CB 0.401 39.420 39.000 0.031 0.000 1.010 70 F HN -0.149 nan 8.300 nan 0.000 0.551 71 T N 7.044 121.657 114.554 0.098 0.000 2.727 71 T HA 0.194 4.544 4.350 0.000 0.000 0.295 71 T C -1.634 173.123 174.700 0.096 0.000 0.915 71 T CA -1.118 61.025 62.100 0.072 0.000 1.066 71 T CB 0.868 69.735 68.868 -0.002 0.000 0.891 71 T HN 0.278 nan 8.240 nan 0.000 0.516 72 P HA 0.106 nan 4.420 nan 0.000 0.330 72 P C 1.081 178.407 177.300 0.043 0.000 1.377 72 P CA -0.120 63.023 63.100 0.072 0.000 0.793 72 P CB 0.245 31.977 31.700 0.052 0.000 1.813 73 N N -2.677 116.040 118.700 0.028 0.000 1.911 73 N HA -0.262 4.478 4.740 0.000 0.000 0.160 73 N C 0.279 175.794 175.510 0.009 0.000 0.585 73 N CA 1.903 54.962 53.050 0.014 0.000 1.293 73 N CB -1.456 37.037 38.487 0.010 0.000 1.355 73 N HN 0.275 nan 8.380 nan 0.000 0.425 74 M N 1.247 120.847 119.600 0.000 0.000 2.150 74 M HA 0.251 4.731 4.480 0.000 0.000 0.278 74 M C 0.523 176.823 176.300 -0.000 0.000 1.213 74 M CA -0.235 55.059 55.300 -0.010 0.000 1.147 74 M CB -0.084 32.500 32.600 -0.026 0.000 1.371 74 M HN 0.435 nan 8.290 nan 0.000 0.444 75 I N 0.977 121.540 120.570 -0.012 0.000 3.060 75 I HA 0.363 4.533 4.170 0.000 0.000 0.285 75 I C -0.888 175.236 176.117 0.012 0.000 1.190 75 I CA -0.357 60.941 61.300 -0.003 0.000 1.363 75 I CB 0.590 38.569 38.000 -0.035 0.000 1.396 75 I HN 0.755 nan 8.210 nan 0.000 0.607 76 Q N 2.763 122.595 119.800 0.054 0.000 2.869 76 Q HA 0.577 4.917 4.340 0.000 0.000 0.213 76 Q C -1.111 175.002 176.000 0.188 0.000 0.762 76 Q CA 0.171 56.013 55.803 0.066 0.000 1.065 76 Q CB 0.567 29.333 28.738 0.048 0.000 1.594 76 Q HN 1.208 nan 8.270 nan 0.000 0.503 77 G N 1.270 110.138 108.800 0.113 0.000 3.247 77 G HA2 0.888 4.848 3.960 0.000 0.000 0.226 77 G HA3 0.888 4.848 3.960 0.000 0.000 0.226 77 G C -1.160 173.841 174.900 0.169 0.000 1.220 77 G CA -0.270 44.926 45.100 0.160 0.000 0.875 77 G HN 0.425 nan 8.290 nan 0.000 0.606 78 D N -2.003 118.476 120.400 0.131 0.000 2.710 78 D HA 0.249 4.889 4.640 0.000 0.000 0.276 78 D C -1.279 174.982 176.300 -0.066 0.000 1.267 78 D CA -0.565 53.563 54.000 0.214 0.000 0.772 78 D CB 1.247 42.368 40.800 0.534 0.000 1.299 78 D HN 0.090 nan 8.370 nan 0.000 0.421 79 F N 1.073 120.536 119.950 -0.813 0.000 2.574 79 F HA 0.099 4.626 4.527 0.000 0.000 0.332 79 F C 0.960 176.510 175.800 -0.416 0.000 1.289 79 F CA -0.186 57.249 58.000 -0.942 0.000 1.029 79 F CB -0.338 37.534 39.000 -1.880 0.000 1.346 79 F HN -0.066 nan 8.300 nan 0.000 0.647 80 V N 4.878 124.736 119.914 -0.092 0.000 2.324 80 V HA -0.046 4.074 4.120 0.000 0.000 0.244 80 V C 0.452 176.575 176.094 0.049 0.000 1.144 80 V CA -0.318 61.992 62.300 0.017 0.000 1.158 80 V CB -0.530 31.286 31.823 -0.011 0.000 1.254 80 V HN 0.330 nan 8.190 nan 0.000 0.492 81 V N 6.469 126.450 119.914 0.112 0.000 2.180 81 V HA 0.028 4.148 4.120 0.000 0.000 0.238 81 V C 0.687 176.863 176.094 0.137 0.000 1.337 81 V CA -0.090 62.296 62.300 0.143 0.000 1.338 81 V CB -0.025 31.914 31.823 0.193 0.000 1.431 81 V HN 0.704 nan 8.190 nan 0.000 0.498 82 V N 3.416 123.427 119.914 0.161 0.000 3.237 82 V HA 0.380 4.500 4.120 0.000 0.000 0.305 82 V C 0.621 176.813 176.094 0.164 0.000 1.096 82 V CA 0.023 62.417 62.300 0.157 0.000 1.130 82 V CB 0.838 32.756 31.823 0.159 0.000 1.048 82 V HN 0.367 nan 8.190 nan 0.000 0.484 83 I N 1.159 121.804 120.570 0.126 0.000 4.733 83 I HA 0.294 4.464 4.170 0.000 0.000 0.151 83 I C 1.815 178.001 176.117 0.116 0.000 0.672 83 I CA -0.293 61.066 61.300 0.098 0.000 2.426 83 I CB -0.302 37.735 38.000 0.062 0.000 1.277 83 I HN 0.816 nan 8.210 nan 0.000 0.450 84 N N 1.785 120.532 118.700 0.079 0.000 2.081 84 N HA -0.137 4.603 4.740 0.000 0.000 0.191 84 N C 0.990 176.540 175.510 0.067 0.000 1.053 84 N CA 1.756 54.849 53.050 0.072 0.000 0.846 84 N CB 0.061 38.576 38.487 0.047 0.000 1.032 84 N HN 0.571 nan 8.380 nan 0.000 0.431 85 A N -0.334 122.519 122.820 0.054 0.000 2.715 85 A HA -0.191 4.129 4.320 0.000 0.000 0.301 85 A C 1.277 178.888 177.584 0.046 0.000 1.515 85 A CA 1.394 53.460 52.037 0.048 0.000 0.816 85 A CB -2.051 16.980 19.000 0.051 0.000 1.004 85 A HN 0.706 nan 8.150 nan 0.000 0.483 86 A N -1.438 121.408 122.820 0.043 0.000 2.123 86 A HA 0.136 4.456 4.320 0.000 0.000 0.214 86 A C 1.746 179.351 177.584 0.035 0.000 1.152 86 A CA 1.693 53.754 52.037 0.041 0.000 0.728 86 A CB -0.156 18.866 19.000 0.037 0.000 0.814 86 A HN 0.942 nan 8.150 nan 0.000 0.464 87 Q N 0.289 120.108 119.800 0.033 0.000 2.297 87 Q HA -0.049 4.291 4.340 0.000 0.000 0.208 87 Q C 0.856 176.874 176.000 0.030 0.000 0.981 87 Q CA 0.851 56.670 55.803 0.028 0.000 0.876 87 Q CB -1.037 27.717 28.738 0.027 0.000 0.921 87 Q HN 0.373 nan 8.270 nan 0.000 0.446 88 V N -0.142 119.793 119.914 0.035 0.000 2.953 88 V HA 0.127 4.247 4.120 0.000 0.000 0.304 88 V C 0.590 176.706 176.094 0.036 0.000 1.138 88 V CA 1.162 63.484 62.300 0.037 0.000 1.266 88 V CB 0.883 32.731 31.823 0.042 0.000 0.923 88 V HN 0.409 nan 8.190 nan 0.000 0.505 89 A N 4.518 127.359 122.820 0.035 0.000 2.692 89 A HA 0.517 4.837 4.320 0.000 0.000 0.175 89 A C 0.120 177.725 177.584 0.035 0.000 1.537 89 A CA 0.407 52.465 52.037 0.034 0.000 1.134 89 A CB -0.298 18.719 19.000 0.028 0.000 1.419 89 A HN 1.209 nan 8.150 nan 0.000 0.514 90 L N -0.735 120.509 121.223 0.034 0.000 5.699 90 L HA -0.193 4.147 4.340 0.000 0.000 0.276 90 L C 1.129 178.016 176.870 0.028 0.000 1.125 90 L CA 1.454 56.314 54.840 0.033 0.000 1.287 90 L CB -1.748 40.336 42.059 0.041 0.000 2.083 90 L HN 0.839 nan 8.230 nan 0.000 0.864 91 T N -2.379 112.192 114.554 0.027 0.000 2.753 91 T HA 0.544 4.894 4.350 0.000 0.000 0.309 91 T C 0.887 175.602 174.700 0.024 0.000 1.043 91 T CA -0.043 62.071 62.100 0.023 0.000 0.964 91 T CB 0.492 69.373 68.868 0.022 0.000 1.206 91 T HN 0.967 nan 8.240 nan 0.000 0.528 92 G N 0.088 108.900 108.800 0.020 0.000 2.672 92 G HA2 0.135 4.095 3.960 0.000 0.000 0.200 92 G HA3 0.135 4.095 3.960 0.000 0.000 0.200 92 G C 1.060 175.972 174.900 0.020 0.000 1.819 92 G CA -0.292 44.819 45.100 0.019 0.000 0.902 92 G HN 0.605 nan 8.290 nan 0.000 0.512 93 K N 1.113 121.524 120.400 0.018 0.000 2.286 93 K HA -0.073 4.247 4.320 0.000 0.000 0.203 93 K C 1.395 178.008 176.600 0.022 0.000 1.045 93 K CA 1.075 57.373 56.287 0.018 0.000 0.935 93 K CB 0.046 32.554 32.500 0.015 0.000 0.737 93 K HN 0.464 nan 8.250 nan 0.000 0.460 94 K N 0.607 121.022 120.400 0.025 0.000 3.129 94 K HA 0.125 4.445 4.320 0.000 0.000 0.224 94 K C 0.468 177.091 176.600 0.039 0.000 1.249 94 K CA -0.122 56.184 56.287 0.031 0.000 1.177 94 K CB 0.396 32.913 32.500 0.028 0.000 1.393 94 K HN -0.022 nan 8.250 nan 0.000 0.459 95 L N 0.857 122.105 121.223 0.041 0.000 2.115 95 L HA 0.121 4.461 4.340 0.000 0.000 0.200 95 L C 0.424 177.337 176.870 0.071 0.000 1.094 95 L CA 1.532 56.401 54.840 0.049 0.000 0.769 95 L CB -0.226 41.857 42.059 0.040 0.000 0.931 95 L HN 0.174 nan 8.230 nan 0.000 0.455 96 D N 1.911 122.348 120.400 0.062 0.000 2.848 96 D HA 0.139 4.779 4.640 0.000 0.000 0.232 96 D C -0.871 175.482 176.300 0.088 0.000 1.107 96 D CA 0.413 54.456 54.000 0.071 0.000 1.020 96 D CB -0.911 39.909 40.800 0.033 0.000 1.148 96 D HN 0.635 nan 8.370 nan 0.000 0.453 97 D N -0.807 119.674 120.400 0.135 0.000 2.795 97 D HA 0.415 5.055 4.640 0.000 0.000 0.206 97 D C -0.478 175.919 176.300 0.161 0.000 1.278 97 D CA -0.888 53.197 54.000 0.143 0.000 0.839 97 D CB 1.613 42.461 40.800 0.081 0.000 1.700 97 D HN -0.276 nan 8.370 nan 0.000 0.549 98 K N 0.928 121.462 120.400 0.222 0.000 2.642 98 K HA 0.308 4.628 4.320 0.000 0.000 0.290 98 K C -1.375 175.298 176.600 0.122 0.000 1.006 98 K CA -0.815 55.529 56.287 0.094 0.000 0.869 98 K CB 2.318 34.748 32.500 -0.117 0.000 1.499 98 K HN 0.346 nan 8.250 nan 0.000 0.403 99 V N 4.216 124.145 119.914 0.025 0.000 2.242 99 V HA 0.049 4.169 4.120 0.000 0.000 0.242 99 V C 0.918 177.007 176.094 -0.008 0.000 1.240 99 V CA 0.387 62.717 62.300 0.051 0.000 1.211 99 V CB -1.059 30.798 31.823 0.057 0.000 1.338 99 V HN 0.628 nan 8.190 nan 0.000 0.499 100 Y N 2.341 122.635 120.300 -0.011 0.000 2.153 100 Y HA -0.012 4.538 4.550 0.000 0.000 0.289 100 Y C 1.991 177.857 175.900 -0.057 0.000 1.119 100 Y CA 1.709 59.781 58.100 -0.046 0.000 1.116 100 Y CB -0.197 38.242 38.460 -0.035 0.000 1.004 100 Y HN 0.645 nan 8.280 nan 0.000 0.501 101 T N -0.947 113.695 114.554 0.146 0.000 0.541 101 T HA -0.317 4.033 4.350 0.000 0.000 0.774 101 T C 0.808 175.544 174.700 0.059 0.000 0.992 101 T CA 1.352 63.500 62.100 0.081 0.000 4.077 101 T CB -0.036 68.872 68.868 0.066 0.000 2.303 101 T HN 0.452 nan 8.240 nan 0.000 0.398 102 R N -0.567 119.970 120.500 0.061 0.000 2.700 102 R HA 0.076 4.416 4.340 0.000 0.000 0.151 102 R C -0.384 175.990 176.300 0.124 0.000 0.918 102 R CA 0.711 56.844 56.100 0.055 0.000 1.891 102 R CB -0.349 29.972 30.300 0.035 0.000 1.667 102 R HN 0.914 nan 8.270 nan 0.000 0.523 103 Y N 1.688 121.964 120.300 -0.040 0.000 2.619 103 Y HA -0.325 4.225 4.550 0.000 0.000 0.046 103 Y C 0.151 176.004 175.900 -0.078 0.000 1.802 103 Y CA 1.138 59.200 58.100 -0.063 0.000 1.332 103 Y CB -0.534 37.890 38.460 -0.059 0.000 1.982 103 Y HN 0.322 nan 8.280 nan 0.000 0.272 104 T N 1.175 115.332 114.554 -0.662 0.000 3.207 104 T HA 0.478 4.828 4.350 0.000 0.000 0.277 104 T C 1.296 175.372 174.700 -1.040 0.000 0.865 104 T CA 0.435 62.195 62.100 -0.568 0.000 0.857 104 T CB 0.462 69.244 68.868 -0.143 0.000 1.240 104 T HN 2.092 nan 8.240 nan 0.000 0.618 105 G N 1.103 109.237 108.800 -1.110 0.000 2.176 105 G HA2 -0.162 3.798 3.960 0.000 0.000 0.232 105 G HA3 -0.162 3.798 3.960 0.000 0.000 0.232 105 G C -0.378 173.961 174.900 -0.935 0.000 0.986 105 G CA -0.013 44.440 45.100 -1.079 0.000 0.643 105 G HN 0.664 nan 8.290 nan 0.000 0.522 106 Y N 0.546 120.753 120.300 -0.154 0.000 2.341 106 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 106 Y C 1.053 176.910 175.900 -0.071 0.000 0.965 106 Y CA -0.947 57.097 58.100 -0.092 0.000 1.108 106 Y CB 1.559 39.972 38.460 -0.078 0.000 1.180 106 Y HN 0.121 nan 8.280 nan 0.000 0.458 107 Q N 1.158 121.005 119.800 0.080 0.000 2.319 107 Q HA 0.165 4.505 4.340 0.000 0.000 0.202 107 Q C 1.273 177.296 176.000 0.037 0.000 0.896 107 Q CA 0.753 56.578 55.803 0.038 0.000 0.942 107 Q CB 0.091 28.841 28.738 0.019 0.000 1.083 107 Q HN 0.960 nan 8.270 nan 0.000 0.510 108 G N 1.514 110.342 108.800 0.047 0.000 2.433 108 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 108 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 108 G C 1.134 176.043 174.900 0.014 0.000 1.186 108 G CA 0.947 46.061 45.100 0.022 0.000 0.779 108 G HN 0.555 nan 8.290 nan 0.000 0.543 109 G N -1.224 107.587 108.800 0.018 0.000 3.430 109 G HA2 0.398 4.358 3.960 0.000 0.000 0.222 109 G HA3 0.398 4.358 3.960 0.000 0.000 0.222 109 G C 0.371 175.278 174.900 0.012 0.000 1.102 109 G CA -0.090 45.015 45.100 0.008 0.000 0.927 109 G HN 0.349 nan 8.290 nan 0.000 0.597 110 L N 0.348 121.588 121.223 0.028 0.000 2.475 110 L HA 0.536 4.876 4.340 0.000 0.000 0.212 110 L C 1.074 177.953 176.870 0.015 0.000 1.204 110 L CA 0.074 54.931 54.840 0.027 0.000 0.843 110 L CB 0.389 42.475 42.059 0.046 0.000 1.360 110 L HN 0.241 nan 8.230 nan 0.000 0.527 111 K N 0.535 120.944 120.400 0.015 0.000 3.585 111 K HA -0.141 4.179 4.320 0.000 0.000 0.275 111 K C -1.009 175.598 176.600 0.012 0.000 1.026 111 K CA 0.589 56.889 56.287 0.021 0.000 0.800 111 K CB -1.400 31.115 32.500 0.024 0.000 1.401 111 K HN 0.736 nan 8.250 nan 0.000 0.453 112 T N 3.039 117.592 114.554 -0.001 0.000 2.738 112 T HA 0.068 4.418 4.350 0.000 0.000 0.293 112 T C 0.317 174.983 174.700 -0.057 0.000 0.913 112 T CA -0.340 61.739 62.100 -0.036 0.000 1.103 112 T CB 0.731 69.568 68.868 -0.052 0.000 0.880 112 T HN 0.185 nan 8.240 nan 0.000 0.526 113 E N 2.565 122.723 120.200 -0.070 0.000 2.354 113 E HA 0.090 4.440 4.350 0.000 0.000 0.252 113 E C 0.197 176.599 176.600 -0.331 0.000 1.330 113 E CA -0.277 56.067 56.400 -0.093 0.000 1.658 113 E CB -0.434 29.278 29.700 0.021 0.000 1.460 113 E HN 0.503 nan 8.360 nan 0.000 0.435 114 T N 1.762 116.037 114.554 -0.466 0.000 2.822 114 T HA 0.150 4.500 4.350 0.000 0.000 0.288 114 T C 0.769 175.006 174.700 -0.773 0.000 0.991 114 T CA 0.134 61.938 62.100 -0.493 0.000 1.176 114 T CB 0.514 69.137 68.868 -0.409 0.000 0.951 114 T HN 0.316 nan 8.240 nan 0.000 0.526 115 A N 3.426 126.020 122.820 -0.377 0.000 2.482 115 A HA 0.212 4.532 4.320 0.000 0.000 0.249 115 A C 1.771 179.270 177.584 -0.142 0.000 1.114 115 A CA -0.117 51.801 52.037 -0.198 0.000 0.797 115 A CB 0.061 19.021 19.000 -0.067 0.000 1.067 115 A HN 0.863 nan 8.150 nan 0.000 0.514 116 R N -0.062 120.495 120.500 0.095 0.000 2.113 116 R HA -0.125 4.215 4.340 0.000 0.000 0.231 116 R C 0.579 176.909 176.300 0.050 0.000 1.129 116 R CA 2.378 58.572 56.100 0.156 0.000 0.915 116 R CB -0.631 29.756 30.300 0.146 0.000 0.837 116 R HN 0.737 nan 8.270 nan 0.000 0.430 117 E N -0.806 119.409 120.200 0.025 0.000 2.594 117 E HA 0.254 4.604 4.350 0.000 0.000 0.300 117 E C -0.354 176.229 176.600 -0.028 0.000 1.568 117 E CA 0.557 56.959 56.400 0.003 0.000 1.811 117 E CB 0.545 30.251 29.700 0.009 0.000 1.458 117 E HN 0.486 nan 8.360 nan 0.000 0.470 118 A N -0.171 122.613 122.820 -0.061 0.000 1.827 118 A HA 0.096 4.416 4.320 0.000 0.000 0.196 118 A C 1.117 178.620 177.584 -0.136 0.000 1.833 118 A CA -0.310 51.669 52.037 -0.095 0.000 1.363 118 A CB 0.148 19.077 19.000 -0.118 0.000 1.439 118 A HN 0.320 nan 8.150 nan 0.000 0.391 119 L N 2.179 123.310 121.223 -0.154 0.000 2.591 119 L HA 0.142 4.482 4.340 0.000 0.000 0.228 119 L C 0.964 177.758 176.870 -0.126 0.000 1.133 119 L CA 1.495 56.221 54.840 -0.190 0.000 0.880 119 L CB -0.480 41.472 42.059 -0.178 0.000 1.033 119 L HN 0.468 nan 8.230 nan 0.000 0.450 120 S N -0.429 115.232 115.700 -0.065 0.000 3.911 120 S HA 0.043 4.513 4.470 0.000 0.000 0.188 120 S C 0.722 175.305 174.600 -0.029 0.000 1.147 120 S CA -0.115 58.074 58.200 -0.018 0.000 0.961 120 S CB -0.332 62.867 63.200 -0.002 0.000 1.582 120 S HN 0.481 nan 8.310 nan 0.000 0.458 121 K N -0.100 120.270 120.400 -0.049 0.000 2.589 121 K HA 0.212 4.532 4.320 0.000 0.000 0.218 121 K C 0.802 177.509 176.600 0.179 0.000 1.468 121 K CA -0.146 56.139 56.287 -0.003 0.000 1.002 121 K CB 0.458 32.897 32.500 -0.102 0.000 1.200 121 K HN 0.593 nan 8.250 nan 0.000 0.614 122 H N 0.239 119.323 119.070 0.024 0.000 2.329 122 H HA 0.118 4.674 4.556 0.000 0.000 0.285 122 H C -1.832 173.519 175.328 0.038 0.000 1.062 122 H CA -0.881 55.185 56.048 0.030 0.000 1.511 122 H CB -0.266 29.518 29.762 0.037 0.000 1.471 122 H HN -0.293 nan 8.280 nan 0.000 0.613 123 P HA -0.214 nan 4.420 nan 0.000 0.015 123 P C -0.367 176.988 177.300 0.092 0.000 0.540 123 P CA 1.792 64.969 63.100 0.128 0.000 1.034 123 P CB -0.769 30.991 31.700 0.101 0.000 1.904 124 E N -2.155 118.094 120.200 0.081 0.000 1.769 124 E HA -0.006 4.344 4.350 0.000 0.000 0.172 124 E C 0.877 177.478 176.600 0.002 0.000 0.799 124 E CA -0.492 55.928 56.400 0.034 0.000 1.207 124 E CB -0.251 29.469 29.700 0.033 0.000 3.012 124 E HN 0.215 nan 8.360 nan 0.000 0.607 125 R N 1.096 121.624 120.500 0.047 0.000 2.508 125 R HA 0.401 4.741 4.340 0.000 0.000 0.300 125 R C -0.008 176.390 176.300 0.164 0.000 0.970 125 R CA 0.363 56.486 56.100 0.038 0.000 1.102 125 R CB 1.594 31.849 30.300 -0.076 0.000 1.246 125 R HN 0.112 nan 8.270 nan 0.000 0.539 126 V N -1.104 118.899 119.914 0.149 0.000 3.870 126 V HA 0.388 4.508 4.120 0.000 0.000 0.310 126 V C 0.705 176.853 176.094 0.090 0.000 1.501 126 V CA -0.141 62.261 62.300 0.169 0.000 0.934 126 V CB 0.993 32.888 31.823 0.120 0.000 1.140 126 V HN 0.242 nan 8.190 nan 0.000 0.476 127 I N -0.483 120.126 120.570 0.066 0.000 4.856 127 I HA -0.372 3.798 4.170 0.000 0.000 0.039 127 I C 2.239 178.382 176.117 0.044 0.000 0.634 127 I CA 2.159 63.490 61.300 0.053 0.000 0.417 127 I CB -1.434 36.592 38.000 0.043 0.000 0.446 127 I HN 1.008 nan 8.210 nan 0.000 0.151 128 E N 2.661 122.850 120.200 -0.018 0.000 2.187 128 E HA -0.254 4.096 4.350 0.000 0.000 0.199 128 E C 0.848 177.396 176.600 -0.086 0.000 1.004 128 E CA 2.160 58.508 56.400 -0.087 0.000 0.813 128 E CB -0.706 28.877 29.700 -0.194 0.000 0.736 128 E HN 0.712 nan 8.360 nan 0.000 0.468 129 H N 0.431 119.509 119.070 0.014 0.000 3.198 129 H HA 0.398 4.954 4.556 0.000 0.000 0.255 129 H C 0.271 175.705 175.328 0.176 0.000 1.729 129 H CA 0.700 56.751 56.048 0.005 0.000 1.495 129 H CB 0.386 30.042 29.762 -0.177 0.000 1.807 129 H HN 0.371 nan 8.280 nan 0.000 0.554 130 A N 2.095 125.162 122.820 0.411 0.000 2.701 130 A HA 0.044 4.364 4.320 0.000 0.000 0.241 130 A C 1.215 178.921 177.584 0.203 0.000 1.231 130 A CA -0.106 52.178 52.037 0.413 0.000 1.003 130 A CB 0.440 19.548 19.000 0.180 0.000 1.281 130 A HN 0.361 nan 8.150 nan 0.000 0.600 131 V N 1.156 121.204 119.914 0.224 0.000 3.421 131 V HA 0.226 4.346 4.120 0.000 0.000 0.316 131 V C 0.557 176.737 176.094 0.143 0.000 1.347 131 V CA 0.320 62.675 62.300 0.092 0.000 1.183 131 V CB -1.056 30.798 31.823 0.051 0.000 1.092 131 V HN 0.576 nan 8.190 nan 0.000 0.433 132 F N -0.303 119.659 119.950 0.020 0.000 2.843 132 F HA 0.720 5.247 4.527 0.000 0.000 0.290 132 F C 1.074 176.868 175.800 -0.009 0.000 1.221 132 F CA -0.476 57.534 58.000 0.017 0.000 1.413 132 F CB -0.514 38.501 39.000 0.026 0.000 1.019 132 F HN -0.016 nan 8.300 nan 0.000 0.512 133 G N 0.136 108.800 108.800 -0.227 0.000 3.155 133 G HA2 0.265 4.225 3.960 0.000 0.000 0.193 133 G HA3 0.265 4.225 3.960 0.000 0.000 0.193 133 G C -0.227 174.592 174.900 -0.135 0.000 1.215 133 G CA -0.267 44.678 45.100 -0.258 0.000 0.917 133 G HN 0.205 nan 8.290 nan 0.000 0.756 134 M N 1.649 121.195 119.600 -0.090 0.000 2.065 134 M HA 0.680 5.160 4.480 0.000 0.000 0.308 134 M C -1.430 174.848 176.300 -0.036 0.000 0.939 134 M CA -0.199 55.064 55.300 -0.062 0.000 0.890 134 M CB 1.533 34.096 32.600 -0.062 0.000 1.383 134 M HN -0.096 nan 8.290 nan 0.000 0.381 135 L N 2.588 123.792 121.223 -0.032 0.000 2.614 135 L HA 0.475 4.815 4.340 0.000 0.000 0.264 135 L C -1.925 174.931 176.870 -0.025 0.000 0.940 135 L CA -0.979 53.846 54.840 -0.024 0.000 0.903 135 L CB 1.609 43.663 42.059 -0.009 0.000 1.306 135 L HN 0.200 nan 8.230 nan 0.000 0.410 136 P HA -0.139 nan 4.420 nan 0.000 0.235 136 P C -0.386 176.904 177.300 -0.017 0.000 1.166 136 P CA 0.583 63.672 63.100 -0.020 0.000 0.760 136 P CB -0.108 31.583 31.700 -0.014 0.000 0.815 137 K N -1.829 118.560 120.400 -0.017 0.000 6.984 137 K HA -0.018 4.302 4.320 0.000 0.000 0.664 137 K C 0.513 177.106 176.600 -0.012 0.000 2.558 137 K CA 0.289 56.567 56.287 -0.015 0.000 1.934 137 K CB -1.150 31.341 32.500 -0.016 0.000 2.338 137 K HN 0.337 nan 8.250 nan 0.000 0.216 138 G N 2.680 111.475 108.800 -0.010 0.000 2.662 138 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 138 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 138 G C 0.170 175.067 174.900 -0.006 0.000 1.212 138 G CA 0.219 45.315 45.100 -0.007 0.000 0.968 138 G HN 0.683 nan 8.290 nan 0.000 0.576 139 R N -0.047 120.447 120.500 -0.009 0.000 2.088 139 R HA 0.088 4.428 4.340 0.000 0.000 0.195 139 R C 2.484 178.764 176.300 -0.033 0.000 1.137 139 R CA 1.865 57.956 56.100 -0.015 0.000 1.057 139 R CB -1.413 28.878 30.300 -0.016 0.000 0.748 139 R HN 0.782 nan 8.270 nan 0.000 0.511 140 Q N -1.692 118.083 119.800 -0.042 0.000 2.641 140 Q HA -0.277 4.063 4.340 0.000 0.000 0.457 140 Q C 1.592 177.537 176.000 -0.092 0.000 0.650 140 Q CA 2.459 58.230 55.803 -0.054 0.000 1.012 140 Q CB -2.031 26.688 28.738 -0.032 0.000 1.669 140 Q HN 0.719 nan 8.270 nan 0.000 1.079 141 G N 0.764 109.522 108.800 -0.071 0.000 2.498 141 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 141 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 141 G C 1.102 175.921 174.900 -0.135 0.000 1.119 141 G CA 0.623 45.671 45.100 -0.087 0.000 0.766 141 G HN 0.137 nan 8.290 nan 0.000 0.552 142 R N 0.434 120.871 120.500 -0.106 0.000 3.732 142 R HA 0.460 4.800 4.340 0.000 0.000 0.258 142 R C 0.797 176.891 176.300 -0.344 0.000 1.661 142 R CA 0.502 56.576 56.100 -0.042 0.000 1.424 142 R CB -0.397 29.943 30.300 0.066 0.000 1.308 142 R HN 0.292 nan 8.270 nan 0.000 0.634 143 A N -0.725 121.625 122.820 -0.783 0.000 2.233 143 A HA 0.082 4.402 4.320 0.000 0.000 0.163 143 A C 1.096 178.286 177.584 -0.657 0.000 1.845 143 A CA -0.311 51.278 52.037 -0.746 0.000 1.390 143 A CB 0.116 18.953 19.000 -0.272 0.000 1.601 143 A HN 0.187 nan 8.150 nan 0.000 0.398 144 M N 2.043 121.358 119.600 -0.475 0.000 2.659 144 M HA 0.051 4.531 4.480 0.000 0.000 0.243 144 M C 0.583 176.750 176.300 -0.220 0.000 1.111 144 M CA 0.691 55.830 55.300 -0.268 0.000 1.070 144 M CB -1.672 30.834 32.600 -0.156 0.000 1.525 144 M HN 0.681 nan 8.290 nan 0.000 0.517 145 H N -0.403 118.617 119.070 -0.085 0.000 2.983 145 H HA 0.374 4.930 4.556 0.000 0.000 0.222 145 H C 0.974 176.224 175.328 -0.130 0.000 1.828 145 H CA 0.279 56.266 56.048 -0.101 0.000 1.309 145 H CB -1.036 28.687 29.762 -0.065 0.000 1.644 145 H HN 0.280 nan 8.280 nan 0.000 0.561 146 T N -2.752 111.777 114.554 -0.040 0.000 3.434 146 T HA 0.075 4.425 4.350 0.000 0.000 0.279 146 T C 1.677 176.252 174.700 -0.208 0.000 0.955 146 T CA -0.393 61.643 62.100 -0.106 0.000 1.048 146 T CB 0.092 68.871 68.868 -0.148 0.000 1.186 146 T HN 0.264 nan 8.240 nan 0.000 0.485 147 R N 1.761 122.112 120.500 -0.249 0.000 2.152 147 R HA 0.291 4.631 4.340 0.000 0.000 0.232 147 R C 2.051 178.252 176.300 -0.164 0.000 1.117 147 R CA 0.930 56.864 56.100 -0.278 0.000 0.981 147 R CB -1.181 28.967 30.300 -0.253 0.000 0.870 147 R HN 0.430 nan 8.270 nan 0.000 0.451 148 L N 0.196 121.326 121.223 -0.156 0.000 1.882 148 L HA -0.102 4.238 4.340 0.000 0.000 0.222 148 L C 0.643 177.352 176.870 -0.270 0.000 1.095 148 L CA 0.619 55.359 54.840 -0.167 0.000 0.794 148 L CB -0.485 41.465 42.059 -0.182 0.000 0.886 148 L HN 0.087 nan 8.230 nan 0.000 0.429 149 K N 0.045 120.243 120.400 -0.336 0.000 4.868 149 K HA -0.156 4.164 4.320 0.000 0.000 0.314 149 K C 0.118 176.144 176.600 -0.956 0.000 0.932 149 K CA 0.626 56.596 56.287 -0.528 0.000 0.998 149 K CB -1.303 30.920 32.500 -0.462 0.000 1.704 149 K HN 0.463 nan 8.250 nan 0.000 0.426 150 V N -0.538 119.037 119.914 -0.566 0.000 0.691 150 V HA -0.376 3.744 4.120 0.000 0.000 0.092 150 V C 0.209 176.063 176.094 -0.399 0.000 0.774 150 V CA 1.085 63.126 62.300 -0.431 0.000 3.098 150 V CB -1.500 30.146 31.823 -0.295 0.000 0.184 150 V HN 1.501 nan 8.190 nan 0.000 0.074 151 Y N -1.423 118.874 120.300 -0.005 0.000 2.688 151 Y HA 0.358 4.908 4.550 0.000 0.000 0.027 151 Y C 0.302 176.213 175.900 0.019 0.000 1.920 151 Y CA 0.461 58.570 58.100 0.015 0.000 1.290 151 Y CB -1.943 36.529 38.460 0.021 0.000 1.952 151 Y HN 2.338 nan 8.280 nan 0.000 0.277 152 A N 1.225 124.158 122.820 0.188 0.000 2.455 152 A HA 0.636 4.956 4.320 0.000 0.000 0.233 152 A C 1.194 178.829 177.584 0.085 0.000 0.968 152 A CA 0.210 52.314 52.037 0.111 0.000 1.189 152 A CB -0.161 18.887 19.000 0.082 0.000 1.175 152 A HN 1.498 nan 8.150 nan 0.000 0.451 153 G N -0.528 108.328 108.800 0.092 0.000 3.277 153 G HA2 0.413 4.373 3.960 0.000 0.000 0.243 153 G HA3 0.413 4.373 3.960 0.000 0.000 0.243 153 G C 0.264 175.182 174.900 0.030 0.000 1.107 153 G CA 0.615 45.750 45.100 0.058 0.000 0.771 153 G HN 0.623 nan 8.290 nan 0.000 0.544 154 E N 0.583 120.804 120.200 0.035 0.000 2.484 154 E HA -0.184 4.166 4.350 0.000 0.000 0.181 154 E C -0.261 176.360 176.600 0.034 0.000 1.458 154 E CA 0.232 56.643 56.400 0.018 0.000 0.667 154 E CB -1.858 27.834 29.700 -0.014 0.000 1.125 154 E HN 0.287 nan 8.360 nan 0.000 0.384 155 T N 0.713 115.298 114.554 0.052 0.000 1.466 155 T HA -0.219 4.131 4.350 0.000 0.000 0.655 155 T C -0.504 174.333 174.700 0.228 0.000 0.958 155 T CA 1.825 63.969 62.100 0.074 0.000 3.476 155 T CB -0.573 68.308 68.868 0.021 0.000 1.980 155 T HN 0.610 nan 8.240 nan 0.000 0.368 156 H N 1.484 120.558 119.070 0.006 0.000 2.894 156 H HA 0.400 4.956 4.556 0.000 0.000 0.282 156 H C -2.565 172.785 175.328 0.036 0.000 1.448 156 H CA -0.883 55.176 56.048 0.018 0.000 1.158 156 H CB 0.540 30.312 29.762 0.016 0.000 1.818 156 H HN 0.283 nan 8.280 nan 0.000 0.493 157 P HA -0.197 nan 4.420 nan 0.000 0.014 157 P C -0.677 176.656 177.300 0.054 0.000 0.517 157 P CA 1.136 64.276 63.100 0.065 0.000 1.035 157 P CB -0.708 31.047 31.700 0.092 0.000 1.908 158 H N -0.661 118.373 119.070 -0.059 0.000 2.505 158 H HA 0.353 4.909 4.556 0.000 0.000 0.286 158 H C 1.581 176.875 175.328 -0.056 0.000 1.072 158 H CA 0.780 56.775 56.048 -0.087 0.000 1.141 158 H CB 0.382 30.104 29.762 -0.067 0.000 1.550 158 H HN 0.106 nan 8.280 nan 0.000 0.547 159 S N -0.985 114.679 115.700 -0.059 0.000 2.527 159 S HA 0.093 4.563 4.470 0.000 0.000 0.222 159 S C 2.216 176.773 174.600 -0.072 0.000 0.985 159 S CA 0.624 58.790 58.200 -0.057 0.000 0.921 159 S CB -0.240 62.953 63.200 -0.011 0.000 0.772 159 S HN 0.600 nan 8.310 nan 0.000 0.529 160 A N 0.014 122.777 122.820 -0.094 0.000 1.933 160 A HA 0.102 4.422 4.320 0.000 0.000 0.218 160 A C 1.075 178.624 177.584 -0.058 0.000 1.175 160 A CA 1.181 53.205 52.037 -0.022 0.000 0.628 160 A CB -0.157 18.847 19.000 0.006 0.000 0.814 160 A HN 0.537 nan 8.150 nan 0.000 0.444 161 Q N -2.653 117.008 119.800 -0.233 0.000 2.364 161 Q HA 0.459 4.799 4.340 0.000 0.000 0.251 161 Q C -0.335 175.350 176.000 -0.526 0.000 0.927 161 Q CA -0.304 55.378 55.803 -0.202 0.000 0.924 161 Q CB 1.387 30.101 28.738 -0.041 0.000 1.419 161 Q HN 0.094 nan 8.270 nan 0.000 0.427 162 K N 3.162 123.396 120.400 -0.276 0.000 2.099 162 K HA 0.264 4.584 4.320 0.000 0.000 0.203 162 K C -1.325 175.301 176.600 0.044 0.000 1.047 162 K CA 0.702 56.888 56.287 -0.169 0.000 0.963 162 K CB -0.849 31.634 32.500 -0.027 0.000 0.759 162 K HN 0.438 nan 8.250 nan 0.000 0.451 163 P HA -0.268 nan 4.420 nan 0.000 0.236 163 P C 0.087 177.474 177.300 0.146 0.000 0.829 163 P CA 1.266 64.406 63.100 0.066 0.000 1.112 163 P CB -0.032 31.671 31.700 0.005 0.000 0.704 164 Q N -0.983 118.952 119.800 0.224 0.000 2.432 164 Q HA 0.304 4.644 4.340 0.000 0.000 0.264 164 Q C -0.610 175.533 176.000 0.239 0.000 1.035 164 Q CA 0.396 56.350 55.803 0.253 0.000 0.908 164 Q CB 0.235 29.280 28.738 0.512 0.000 1.280 164 Q HN 0.185 nan 8.270 nan 0.000 0.455 165 V N 1.577 121.573 119.914 0.136 0.000 4.682 165 V HA 0.178 4.298 4.120 0.000 0.000 0.552 165 V C -0.443 175.675 176.094 0.040 0.000 1.694 165 V CA -0.474 61.861 62.300 0.058 0.000 2.718 165 V CB 0.050 31.862 31.823 -0.018 0.000 0.661 165 V HN 0.679 nan 8.190 nan 0.000 0.548 166 L N 0.821 122.084 121.223 0.067 0.000 2.477 166 L HA 0.511 4.851 4.340 0.000 0.000 0.220 166 L C 1.498 178.392 176.870 0.040 0.000 1.106 166 L CA 1.520 56.384 54.840 0.040 0.000 0.851 166 L CB -0.471 41.609 42.059 0.035 0.000 0.994 166 L HN 0.682 nan 8.230 nan 0.000 0.462 167 K N -0.689 119.742 120.400 0.051 0.000 2.081 167 K HA -0.293 4.027 4.320 0.000 0.000 0.150 167 K C 0.317 176.945 176.600 0.048 0.000 0.905 167 K CA 2.003 58.315 56.287 0.043 0.000 0.333 167 K CB -2.180 30.334 32.500 0.024 0.000 0.733 167 K HN 0.214 nan 8.250 nan 0.000 0.766 168 T N 0.303 114.880 114.554 0.038 0.000 1.884 168 T HA -0.101 4.249 4.350 0.000 0.000 0.603 168 T C -0.346 174.378 174.700 0.040 0.000 0.914 168 T CA 0.822 62.946 62.100 0.040 0.000 3.205 168 T CB -0.617 68.281 68.868 0.050 0.000 1.886 168 T HN 0.501 nan 8.240 nan 0.000 0.439 169 Q N 3.479 123.298 119.800 0.033 0.000 2.394 169 Q HA 0.284 4.624 4.340 0.000 0.000 0.303 169 Q C -1.722 174.298 176.000 0.034 0.000 1.117 169 Q CA -0.168 55.654 55.803 0.031 0.000 0.966 169 Q CB 0.532 29.285 28.738 0.025 0.000 1.275 169 Q HN 0.482 nan 8.270 nan 0.000 0.429 170 P HA 0.192 nan 4.420 nan 0.000 0.296 170 P C -1.007 176.310 177.300 0.028 0.000 1.306 170 P CA -0.533 62.587 63.100 0.033 0.000 0.818 170 P CB 0.959 32.678 31.700 0.032 0.000 0.969 171 L N 0.000 121.240 121.223 0.029 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 54.855 54.840 0.024 0.000 0.813 171 L CB 0.000 42.075 42.059 0.027 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502