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 1voy_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 1.574 121.995 120.400 0.035 0.000 2.402 30 K HA -0.288 4.032 4.320 0.000 0.000 0.294 30 K C 0.323 176.962 176.600 0.065 0.000 1.526 30 K CA 1.682 57.998 56.287 0.049 0.000 0.866 30 K CB -1.891 30.639 32.500 0.049 0.000 0.934 30 K HN 0.741 nan 8.250 nan 0.000 0.920 31 T N -2.841 111.761 114.554 0.080 0.000 2.910 31 T HA 0.644 4.994 4.350 0.000 0.000 0.279 31 T C -0.531 174.268 174.700 0.164 0.000 0.989 31 T CA -0.237 61.925 62.100 0.105 0.000 0.968 31 T CB 1.135 70.055 68.868 0.086 0.000 1.135 31 T HN 0.791 nan 8.240 nan 0.000 0.562 32 Y N -0.491 119.808 120.300 -0.002 0.000 2.558 32 Y HA 0.591 5.141 4.550 0.000 0.000 0.333 32 Y C -1.884 174.004 175.900 -0.020 0.000 1.125 32 Y CA -1.655 56.440 58.100 -0.007 0.000 1.039 32 Y CB 1.374 39.829 38.460 -0.008 0.000 1.331 32 Y HN 0.848 nan 8.280 nan 0.000 0.456 33 I N 8.438 128.572 120.570 -0.726 0.000 2.325 33 I HA 0.460 4.630 4.170 0.000 0.000 0.291 33 I C -1.859 173.677 176.117 -0.967 0.000 1.019 33 I CA -2.847 58.086 61.300 -0.612 0.000 1.302 33 I CB 1.494 39.268 38.000 -0.376 0.000 1.401 33 I HN 0.560 nan 8.210 nan 0.000 0.485 34 P HA -0.147 nan 4.420 nan 0.000 0.223 34 P C -0.418 176.788 177.300 -0.155 0.000 1.151 34 P CA 0.621 63.610 63.100 -0.185 0.000 0.787 34 P CB 0.059 31.742 31.700 -0.028 0.000 0.788 35 K N 0.610 120.904 120.400 -0.177 0.000 3.372 35 K HA -0.171 4.149 4.320 0.000 0.000 0.272 35 K C 0.065 176.648 176.600 -0.027 0.000 1.037 35 K CA 0.635 56.864 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 0.519 nan 8.250 nan 0.000 0.460 36 N N 0.330 119.027 118.700 -0.005 0.000 2.385 36 N HA -0.196 4.544 4.740 0.000 0.000 0.290 36 N C -0.261 175.279 175.510 0.050 0.000 1.440 36 N CA 1.791 54.873 53.050 0.053 0.000 0.633 36 N CB -0.260 38.271 38.487 0.072 0.000 0.927 36 N HN 0.696 nan 8.380 nan 0.000 0.496 37 D N 1.670 122.101 120.400 0.050 0.000 2.020 37 D HA 0.030 4.670 4.640 0.000 0.000 0.321 37 D C -0.694 175.620 176.300 0.023 0.000 1.334 37 D CA 0.093 54.118 54.000 0.042 0.000 1.243 37 D CB -0.190 40.643 40.800 0.056 0.000 2.339 37 D HN 0.397 nan 8.370 nan 0.000 0.357 38 E N 1.382 121.592 120.200 0.017 0.000 2.070 38 E HA 0.443 4.793 4.350 0.000 0.000 0.261 38 E C -1.326 175.259 176.600 -0.025 0.000 0.926 38 E CA 0.030 56.424 56.400 -0.010 0.000 0.760 38 E CB 0.522 30.224 29.700 0.002 0.000 1.133 38 E HN 0.221 nan 8.360 nan 0.000 0.420 39 Q N 2.829 122.600 119.800 -0.048 0.000 2.418 39 Q HA 0.491 4.831 4.340 0.000 0.000 0.282 39 Q C -0.919 174.913 176.000 -0.280 0.000 1.044 39 Q CA -0.942 54.841 55.803 -0.034 0.000 0.813 39 Q CB 1.984 30.857 28.738 0.224 0.000 1.428 39 Q HN 0.323 nan 8.270 nan 0.000 0.402 40 N N 1.406 119.936 118.700 -0.284 0.000 2.658 40 N HA 0.062 4.802 4.740 0.000 0.000 0.238 40 N C -1.592 173.715 175.510 -0.338 0.000 1.495 40 N CA -0.180 52.579 53.050 -0.484 0.000 0.883 40 N CB 0.484 38.815 38.487 -0.259 0.000 1.463 40 N HN 0.580 nan 8.380 nan 0.000 0.531 41 W N 0.917 122.242 121.300 0.042 0.000 2.073 41 W HA 0.413 5.073 4.660 0.000 0.000 0.358 41 W C -0.297 176.250 176.519 0.046 0.000 1.321 41 W CA -0.400 56.984 57.345 0.065 0.000 1.317 41 W CB -0.127 29.411 29.460 0.131 0.000 1.226 41 W HN -0.120 nan 8.180 nan 0.000 0.622 42 V N 2.625 122.727 119.914 0.312 0.000 2.443 42 V HA 0.164 4.284 4.120 0.000 0.000 0.293 42 V C -0.051 176.184 176.094 0.235 0.000 1.021 42 V CA -1.436 60.984 62.300 0.199 0.000 0.848 42 V CB 0.907 32.791 31.823 0.102 0.000 0.998 42 V HN 0.587 nan 8.190 nan 0.000 0.424 43 V N 5.976 126.037 119.914 0.244 0.000 2.644 43 V HA -0.073 4.047 4.120 0.000 0.000 0.303 43 V C 0.824 176.997 176.094 0.132 0.000 1.058 43 V CA 0.444 62.863 62.300 0.199 0.000 1.228 43 V CB 0.402 32.321 31.823 0.161 0.000 0.861 43 V HN 0.646 nan 8.190 nan 0.000 0.484 44 V N 5.126 125.113 119.914 0.122 0.000 3.287 44 V HA 0.046 4.166 4.120 0.000 0.000 0.306 44 V C 0.901 177.039 176.094 0.074 0.000 1.103 44 V CA 0.188 62.542 62.300 0.090 0.000 1.159 44 V CB 0.625 32.500 31.823 0.086 0.000 1.036 44 V HN 0.986 nan 8.190 nan 0.000 0.487 45 D N 0.860 121.295 120.400 0.059 0.000 2.652 45 D HA 0.353 4.993 4.640 0.000 0.000 0.261 45 D C 1.442 177.769 176.300 0.045 0.000 1.024 45 D CA 1.153 55.182 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 0.919 nan 8.370 nan 0.000 0.471 46 A N -0.046 122.801 122.820 0.045 0.000 2.847 46 A HA -0.227 4.093 4.320 0.000 0.000 0.263 46 A C 0.925 178.530 177.584 0.035 0.000 1.391 46 A CA 0.906 52.969 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 0.179 115.897 115.700 0.031 0.000 3.544 47 S HA 0.455 4.925 4.470 0.000 0.000 0.227 47 S C 0.908 175.522 174.600 0.023 0.000 1.387 47 S CA 1.115 59.330 58.200 0.025 0.000 1.182 47 S CB -0.660 62.554 63.200 0.024 0.000 1.243 47 S HN 2.350 nan 8.310 nan 0.000 0.467 48 G N 0.669 109.484 108.800 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 -0.387 174.527 174.900 0.024 0.000 1.148 48 G CA -0.773 44.340 45.100 0.022 0.000 1.200 48 G HN 0.453 nan 8.290 nan 0.000 0.519 49 V N 4.217 124.146 119.914 0.026 0.000 2.928 49 V HA 0.523 4.643 4.120 0.000 0.000 0.307 49 V C -0.680 175.427 176.094 0.023 0.000 1.105 49 V CA 0.569 62.885 62.300 0.026 0.000 1.223 49 V CB 1.023 32.864 31.823 0.028 0.000 0.930 49 V HN 0.870 nan 8.190 nan 0.000 0.499 50 P HA 0.407 nan 4.420 nan 0.000 0.310 50 P C -1.450 175.860 177.300 0.017 0.000 1.259 50 P CA -0.697 62.414 63.100 0.018 0.000 0.928 50 P CB 2.047 33.757 31.700 0.017 0.000 1.372 51 L N 0.247 121.479 121.223 0.014 0.000 2.732 51 L HA 0.463 4.803 4.340 0.000 0.000 0.246 51 L C 0.494 177.368 176.870 0.008 0.000 1.407 51 L CA 0.464 55.312 54.840 0.012 0.000 0.861 51 L CB -0.367 41.700 42.059 0.013 0.000 1.161 51 L HN 0.912 nan 8.230 nan 0.000 0.510 52 G N 1.043 109.846 108.800 0.006 0.000 4.081 52 G HA2 -0.025 3.935 3.960 0.000 0.000 0.192 52 G HA3 -0.025 3.935 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 -0.486 44.614 45.100 0.000 0.000 0.915 52 G HN 0.284 nan 8.290 nan 0.000 0.330 53 R N 1.119 121.621 120.500 0.002 0.000 2.997 53 R HA 0.480 4.820 4.340 0.000 0.000 0.358 53 R C 0.756 177.060 176.300 0.006 0.000 1.191 53 R CA -0.325 55.776 56.100 0.002 0.000 1.113 53 R CB 0.533 30.836 30.300 0.005 0.000 1.433 53 R HN 0.293 nan 8.270 nan 0.000 0.584 54 L N -0.072 121.155 121.223 0.007 0.000 2.546 54 L HA 0.326 4.666 4.340 0.000 0.000 0.185 54 L C 1.438 178.315 176.870 0.011 0.000 1.247 54 L CA 1.337 56.185 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 -0.723 122.103 122.820 0.009 0.000 2.258 55 A HA 0.056 4.376 4.320 0.000 0.000 0.206 55 A C 1.257 178.828 177.584 -0.022 0.000 1.222 55 A CA 1.254 53.294 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 -1.628 112.914 114.554 -0.020 0.000 3.009 56 T HA 0.172 4.522 4.350 0.000 0.000 0.267 56 T C 0.937 175.623 174.700 -0.023 0.000 0.942 56 T CA -0.287 61.794 62.100 -0.031 0.000 0.883 56 T CB 0.082 68.930 68.868 -0.035 0.000 1.192 56 T HN 0.191 nan 8.240 nan 0.000 0.524 57 L N 2.202 123.419 121.223 -0.010 0.000 2.612 57 L HA 0.287 4.627 4.340 0.000 0.000 0.230 57 L C 1.262 178.129 176.870 -0.005 0.000 1.140 57 L CA 0.478 55.315 54.840 -0.005 0.000 0.896 57 L CB -0.808 41.254 42.059 0.006 0.000 1.065 57 L HN 0.202 nan 8.230 nan 0.000 0.447 58 I N -0.386 120.178 120.570 -0.009 0.000 2.493 58 I HA -0.139 4.031 4.170 0.000 0.000 0.254 58 I C 1.906 178.012 176.117 -0.018 0.000 1.160 58 I CA 0.758 62.053 61.300 -0.009 0.000 1.445 58 I CB -1.357 36.637 38.000 -0.011 0.000 1.086 58 I HN 0.180 nan 8.210 nan 0.000 0.433 59 A N -0.291 122.511 122.820 -0.030 0.000 3.176 59 A HA 0.310 4.630 4.320 0.000 0.000 0.182 59 A C 1.484 179.042 177.584 -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 18.545 19.000 -0.059 0.000 1.909 59 A HN 0.237 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 -0.229 4.241 4.470 0.000 0.000 0.337 60 S C 0.746 175.307 174.600 -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 1.592 nan 8.310 nan 0.000 0.503 61 R N -0.690 119.764 120.500 -0.076 0.000 4.290 61 R HA 0.230 4.570 4.340 0.000 0.000 0.036 61 R C 1.079 177.389 176.300 0.018 0.000 0.800 61 R CA 0.791 56.884 56.100 -0.011 0.000 2.409 61 R CB -1.357 28.970 30.300 0.046 0.000 1.201 61 R HN 0.403 nan 8.270 nan 0.000 0.471 62 I N 1.980 122.561 120.570 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 1.930 63.258 61.300 0.047 0.000 1.339 62 I CB -0.265 37.737 38.000 0.004 0.000 1.039 62 I HN 0.359 nan 8.210 nan 0.000 0.409 63 R N 0.603 121.015 120.500 -0.146 0.000 2.119 63 R HA 0.117 4.457 4.340 0.000 0.000 0.222 63 R C 0.369 176.249 176.300 -0.700 0.000 1.088 63 R CA 1.066 57.022 56.100 -0.241 0.000 0.984 63 R CB -0.172 30.022 30.300 -0.176 0.000 0.884 63 R HN 0.548 nan 8.270 nan 0.000 0.447 64 G N 1.316 109.547 108.800 -0.948 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 -1.154 173.366 174.900 -0.634 0.000 3.546 64 G CA -0.745 43.357 45.100 -1.663 0.000 0.654 64 G HN 0.048 nan 8.290 nan 0.000 0.432 65 K N 1.424 121.623 120.400 -0.336 0.000 2.285 65 K HA 0.507 4.827 4.320 0.000 0.000 0.286 65 K C 1.331 177.921 176.600 -0.015 0.000 1.072 65 K CA -0.169 56.025 56.287 -0.155 0.000 0.913 65 K CB 0.045 32.410 32.500 -0.224 0.000 1.067 65 K HN 0.718 nan 8.250 nan 0.000 0.479 66 H N 2.008 121.096 119.070 0.030 0.000 4.820 66 H HA -0.210 4.346 4.556 0.000 0.000 0.092 66 H C -0.606 174.783 175.328 0.101 0.000 0.591 66 H CA 0.919 57.004 56.048 0.061 0.000 1.165 66 H CB -0.530 29.279 29.762 0.079 0.000 0.547 66 H HN 0.712 nan 8.280 nan 0.000 0.670 67 R N -0.053 120.626 120.500 0.299 0.000 2.532 67 R HA -0.109 4.231 4.340 0.000 0.000 0.317 67 R C -2.121 174.386 176.300 0.346 0.000 1.026 67 R CA 0.721 57.080 56.100 0.433 0.000 0.846 67 R CB -0.850 29.585 30.300 0.225 0.000 2.375 67 R HN 0.511 nan 8.270 nan 0.000 0.497 68 P HA -0.017 nan 4.420 nan 0.000 0.222 68 P C 0.288 177.650 177.300 0.103 0.000 1.153 68 P CA 1.183 64.370 63.100 0.144 0.000 0.798 68 P CB 0.450 32.195 31.700 0.076 0.000 0.796 69 D N -2.415 118.047 120.400 0.105 0.000 4.482 69 D HA 0.031 4.671 4.640 0.000 0.000 0.178 69 D C -1.005 175.333 176.300 0.064 0.000 1.148 69 D CA -0.494 53.556 54.000 0.084 0.000 0.765 69 D CB -1.304 39.530 40.800 0.056 0.000 1.544 69 D HN -0.195 nan 8.370 nan 0.000 0.738 70 F N 1.646 121.625 119.950 0.047 0.000 2.506 70 F HA 0.074 4.601 4.527 0.000 0.000 0.387 70 F C 1.227 177.043 175.800 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 7.047 121.660 114.554 0.098 0.000 2.723 71 T HA 0.195 4.545 4.350 0.000 0.000 0.297 71 T C -1.635 173.123 174.700 0.095 0.000 0.925 71 T CA -1.120 61.024 62.100 0.072 0.000 1.030 71 T CB 0.871 69.738 68.868 -0.002 0.000 0.905 71 T HN 0.278 nan 8.240 nan 0.000 0.502 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 31.976 31.700 0.052 0.000 1.813 73 N N -2.679 116.038 118.700 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 1.904 54.963 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 1.248 120.848 119.600 0.000 0.000 2.150 74 M HA 0.252 4.732 4.480 0.000 0.000 0.278 74 M C 0.520 176.820 176.300 -0.000 0.000 1.213 74 M CA -0.237 55.057 55.300 -0.010 0.000 1.147 74 M CB -0.081 32.503 32.600 -0.026 0.000 1.371 74 M HN 0.435 nan 8.290 nan 0.000 0.444 75 I N 0.981 121.544 120.570 -0.012 0.000 3.060 75 I HA 0.364 4.534 4.170 0.000 0.000 0.285 75 I C -0.891 175.233 176.117 0.012 0.000 1.190 75 I CA -0.358 60.940 61.300 -0.003 0.000 1.363 75 I CB 0.596 38.575 38.000 -0.035 0.000 1.396 75 I HN 0.755 nan 8.210 nan 0.000 0.607 76 Q N 2.784 122.617 119.800 0.054 0.000 2.842 76 Q HA 0.578 4.918 4.340 0.000 0.000 0.215 76 Q C -1.109 175.003 176.000 0.188 0.000 0.764 76 Q CA 0.167 56.009 55.803 0.066 0.000 0.994 76 Q CB 0.572 29.339 28.738 0.048 0.000 1.554 76 Q HN 1.207 nan 8.270 nan 0.000 0.475 77 G N 1.269 110.137 108.800 0.113 0.000 3.247 77 G HA2 0.888 4.848 3.960 0.000 0.000 0.199 77 G HA3 0.888 4.848 3.960 0.000 0.000 0.199 77 G C -1.159 173.843 174.900 0.169 0.000 1.172 77 G CA -0.270 44.926 45.100 0.160 0.000 0.844 77 G HN 0.425 nan 8.290 nan 0.000 0.619 78 D N -2.003 118.476 120.400 0.131 0.000 2.710 78 D HA 0.247 4.887 4.640 0.000 0.000 0.276 78 D C -1.277 174.982 176.300 -0.068 0.000 1.267 78 D CA -0.566 53.562 54.000 0.213 0.000 0.772 78 D CB 1.245 42.365 40.800 0.534 0.000 1.299 78 D HN 0.089 nan 8.370 nan 0.000 0.421 79 F N 1.073 120.534 119.950 -0.815 0.000 2.574 79 F HA 0.098 4.625 4.527 0.000 0.000 0.332 79 F C 0.961 176.510 175.800 -0.417 0.000 1.289 79 F CA -0.185 57.249 58.000 -0.944 0.000 1.029 79 F CB -0.344 37.529 39.000 -1.878 0.000 1.346 79 F HN -0.066 nan 8.300 nan 0.000 0.647 80 V N 4.861 124.719 119.914 -0.092 0.000 2.324 80 V HA -0.046 4.074 4.120 0.000 0.000 0.244 80 V C 0.455 176.578 176.094 0.049 0.000 1.144 80 V CA -0.320 61.991 62.300 0.017 0.000 1.158 80 V CB -0.527 31.289 31.823 -0.011 0.000 1.254 80 V HN 0.330 nan 8.190 nan 0.000 0.492 81 V N 6.468 126.449 119.914 0.112 0.000 2.180 81 V HA 0.028 4.148 4.120 0.000 0.000 0.238 81 V C 0.689 176.865 176.094 0.137 0.000 1.337 81 V CA -0.088 62.298 62.300 0.143 0.000 1.338 81 V CB -0.031 31.909 31.823 0.194 0.000 1.431 81 V HN 0.704 nan 8.190 nan 0.000 0.498 82 V N 3.396 123.406 119.914 0.162 0.000 3.237 82 V HA 0.379 4.499 4.120 0.000 0.000 0.305 82 V C 0.622 176.815 176.094 0.164 0.000 1.096 82 V CA 0.026 62.420 62.300 0.157 0.000 1.130 82 V CB 0.835 32.753 31.823 0.159 0.000 1.048 82 V HN 0.366 nan 8.190 nan 0.000 0.484 83 I N 1.147 121.793 120.570 0.126 0.000 4.733 83 I HA 0.294 4.464 4.170 0.000 0.000 0.151 83 I C 1.815 178.002 176.117 0.116 0.000 0.672 83 I CA -0.293 61.066 61.300 0.099 0.000 2.426 83 I CB -0.307 37.731 38.000 0.062 0.000 1.277 83 I HN 0.816 nan 8.210 nan 0.000 0.450 84 N N 1.787 120.534 118.700 0.079 0.000 2.081 84 N HA -0.137 4.603 4.740 0.000 0.000 0.191 84 N C 0.989 176.540 175.510 0.067 0.000 1.053 84 N CA 1.761 54.854 53.050 0.072 0.000 0.846 84 N CB 0.058 38.573 38.487 0.047 0.000 1.032 84 N HN 0.571 nan 8.380 nan 0.000 0.431 85 A N -0.336 122.517 122.820 0.054 0.000 2.715 85 A HA -0.191 4.129 4.320 0.000 0.000 0.301 85 A C 1.277 178.889 177.584 0.046 0.000 1.515 85 A CA 1.394 53.460 52.037 0.048 0.000 0.816 85 A CB -2.050 16.981 19.000 0.051 0.000 1.004 85 A HN 0.706 nan 8.150 nan 0.000 0.483 86 A N -1.435 121.411 122.820 0.043 0.000 2.123 86 A HA 0.135 4.455 4.320 0.000 0.000 0.214 86 A C 1.747 179.353 177.584 0.035 0.000 1.152 86 A CA 1.695 53.757 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 0.943 nan 8.150 nan 0.000 0.464 87 Q N 0.290 120.110 119.800 0.033 0.000 2.297 87 Q HA -0.049 4.291 4.340 0.000 0.000 0.208 87 Q C 0.857 176.875 176.000 0.030 0.000 0.981 87 Q CA 0.854 56.674 55.803 0.028 0.000 0.876 87 Q CB -1.039 27.715 28.738 0.027 0.000 0.921 87 Q HN 0.373 nan 8.270 nan 0.000 0.446 88 V N -0.138 119.797 119.914 0.035 0.000 2.953 88 V HA 0.125 4.245 4.120 0.000 0.000 0.304 88 V C 0.591 176.706 176.094 0.036 0.000 1.138 88 V CA 1.164 63.486 62.300 0.037 0.000 1.266 88 V CB 0.879 32.727 31.823 0.042 0.000 0.923 88 V HN 0.410 nan 8.190 nan 0.000 0.505 89 A N 4.522 127.363 122.820 0.035 0.000 2.692 89 A HA 0.517 4.837 4.320 0.000 0.000 0.175 89 A C 0.122 177.727 177.584 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 -0.731 120.513 121.223 0.034 0.000 5.699 90 L HA -0.194 4.146 4.340 0.000 0.000 0.276 90 L C 1.131 178.018 176.870 0.028 0.000 1.125 90 L CA 1.457 56.317 54.840 0.033 0.000 1.287 90 L CB -1.743 40.341 42.059 0.041 0.000 2.083 90 L HN 0.838 nan 8.230 nan 0.000 0.864 91 T N -2.379 112.191 114.554 0.027 0.000 2.753 91 T HA 0.544 4.894 4.350 0.000 0.000 0.309 91 T C 0.886 175.601 174.700 0.024 0.000 1.043 91 T CA -0.045 62.069 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 0.965 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 1.058 175.970 174.900 0.020 0.000 1.819 92 G CA -0.293 44.818 45.100 0.019 0.000 0.902 92 G HN 0.605 nan 8.290 nan 0.000 0.512 93 K N 1.115 121.526 120.400 0.018 0.000 2.286 93 K HA -0.074 4.246 4.320 0.000 0.000 0.203 93 K C 1.397 178.010 176.600 0.022 0.000 1.045 93 K CA 1.076 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 0.606 121.021 120.400 0.025 0.000 3.129 94 K HA 0.125 4.445 4.320 0.000 0.000 0.224 94 K C 0.471 177.095 176.600 0.040 0.000 1.249 94 K CA -0.122 56.184 56.287 0.031 0.000 1.177 94 K CB 0.393 32.910 32.500 0.028 0.000 1.393 94 K HN -0.021 nan 8.250 nan 0.000 0.459 95 L N 0.861 122.108 121.223 0.041 0.000 2.115 95 L HA 0.121 4.461 4.340 0.000 0.000 0.200 95 L C 0.426 177.339 176.870 0.072 0.000 1.094 95 L CA 1.534 56.404 54.840 0.049 0.000 0.769 95 L CB -0.227 41.855 42.059 0.040 0.000 0.931 95 L HN 0.174 nan 8.230 nan 0.000 0.455 96 D N 1.904 122.341 120.400 0.062 0.000 2.848 96 D HA 0.140 4.780 4.640 0.000 0.000 0.232 96 D C -0.871 175.481 176.300 0.088 0.000 1.107 96 D CA 0.411 54.454 54.000 0.071 0.000 1.020 96 D CB -0.908 39.912 40.800 0.032 0.000 1.148 96 D HN 0.635 nan 8.370 nan 0.000 0.453 97 D N -0.805 119.675 120.400 0.135 0.000 2.795 97 D HA 0.416 5.056 4.640 0.000 0.000 0.206 97 D C -0.477 175.920 176.300 0.162 0.000 1.278 97 D CA -0.888 53.198 54.000 0.143 0.000 0.839 97 D CB 1.615 42.464 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 0.223 0.000 2.685 98 K HA 0.307 4.627 4.320 0.000 0.000 0.290 98 K C -1.377 175.296 176.600 0.122 0.000 1.018 98 K CA -0.814 55.529 56.287 0.094 0.000 0.860 98 K CB 2.317 34.748 32.500 -0.116 0.000 1.498 98 K HN 0.346 nan 8.250 nan 0.000 0.390 99 V N 4.215 124.145 119.914 0.025 0.000 2.242 99 V HA 0.049 4.169 4.120 0.000 0.000 0.242 99 V C 0.916 177.006 176.094 -0.007 0.000 1.240 99 V CA 0.386 62.717 62.300 0.051 0.000 1.211 99 V CB -1.056 30.801 31.823 0.057 0.000 1.338 99 V HN 0.629 nan 8.190 nan 0.000 0.499 100 Y N 2.340 122.633 120.300 -0.011 0.000 2.153 100 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 100 Y C 1.990 177.856 175.900 -0.057 0.000 1.119 100 Y CA 1.708 59.781 58.100 -0.046 0.000 1.116 100 Y CB -0.195 38.244 38.460 -0.035 0.000 1.004 100 Y HN 0.644 nan 8.280 nan 0.000 0.501 101 T N -0.947 113.694 114.554 0.146 0.000 0.541 101 T HA -0.316 4.034 4.350 0.000 0.000 0.774 101 T C 0.806 175.542 174.700 0.059 0.000 0.992 101 T CA 1.348 63.496 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 -0.561 119.976 120.500 0.061 0.000 2.700 102 R HA 0.076 4.416 4.340 0.000 0.000 0.151 102 R C -0.386 175.989 176.300 0.124 0.000 0.918 102 R CA 0.712 56.845 56.100 0.055 0.000 1.891 102 R CB -0.351 29.969 30.300 0.034 0.000 1.667 102 R HN 0.914 nan 8.270 nan 0.000 0.523 103 Y N 1.690 121.965 120.300 -0.040 0.000 2.619 103 Y HA -0.325 4.225 4.550 0.000 0.000 0.046 103 Y C 0.150 176.003 175.900 -0.078 0.000 1.802 103 Y CA 1.142 59.204 58.100 -0.063 0.000 1.332 103 Y CB -0.532 37.892 38.460 -0.059 0.000 1.982 103 Y HN 0.321 nan 8.280 nan 0.000 0.272 104 T N 1.182 115.340 114.554 -0.662 0.000 3.259 104 T HA 0.478 4.828 4.350 0.000 0.000 0.287 104 T C 1.296 175.372 174.700 -1.039 0.000 0.874 104 T CA 0.434 62.194 62.100 -0.568 0.000 0.878 104 T CB 0.458 69.240 68.868 -0.143 0.000 1.223 104 T HN 2.093 nan 8.240 nan 0.000 0.630 105 G N 1.105 109.240 108.800 -1.109 0.000 2.176 105 G HA2 -0.163 3.797 3.960 0.000 0.000 0.232 105 G HA3 -0.163 3.797 3.960 0.000 0.000 0.232 105 G C -0.375 173.964 174.900 -0.935 0.000 0.986 105 G CA -0.007 44.446 45.100 -1.078 0.000 0.643 105 G HN 0.665 nan 8.290 nan 0.000 0.522 106 Y N 0.532 120.739 120.300 -0.154 0.000 2.341 106 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 106 Y C 1.051 176.909 175.900 -0.071 0.000 0.965 106 Y CA -0.943 57.102 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 1.161 121.009 119.800 0.080 0.000 2.319 107 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 107 Q C 1.269 177.291 176.000 0.037 0.000 0.896 107 Q CA 0.744 56.570 55.803 0.038 0.000 0.942 107 Q CB 0.100 28.850 28.738 0.019 0.000 1.083 107 Q HN 0.961 nan 8.270 nan 0.000 0.510 108 G N 1.523 110.351 108.800 0.047 0.000 2.433 108 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 108 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 108 G C 1.132 176.040 174.900 0.014 0.000 1.186 108 G CA 0.950 46.063 45.100 0.022 0.000 0.779 108 G HN 0.555 nan 8.290 nan 0.000 0.543 109 G N -1.226 107.584 108.800 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 0.369 175.276 174.900 0.012 0.000 1.102 109 G CA -0.091 45.014 45.100 0.008 0.000 0.927 109 G HN 0.349 nan 8.290 nan 0.000 0.597 110 L N 0.346 121.586 121.223 0.028 0.000 2.475 110 L HA 0.538 4.878 4.340 0.000 0.000 0.212 110 L C 1.070 177.950 176.870 0.015 0.000 1.204 110 L CA 0.067 54.923 54.840 0.027 0.000 0.843 110 L CB 0.392 42.478 42.059 0.046 0.000 1.360 110 L HN 0.241 nan 8.230 nan 0.000 0.527 111 K N 0.543 120.952 120.400 0.015 0.000 3.585 111 K HA -0.140 4.180 4.320 0.000 0.000 0.275 111 K C -1.010 175.598 176.600 0.012 0.000 1.026 111 K CA 0.588 56.888 56.287 0.021 0.000 0.800 111 K CB -1.398 31.116 32.500 0.024 0.000 1.401 111 K HN 0.736 nan 8.250 nan 0.000 0.453 112 T N 3.047 117.600 114.554 -0.001 0.000 2.738 112 T HA 0.067 4.417 4.350 0.000 0.000 0.293 112 T C 0.319 174.985 174.700 -0.057 0.000 0.913 112 T CA -0.339 61.740 62.100 -0.036 0.000 1.103 112 T CB 0.730 69.567 68.868 -0.052 0.000 0.880 112 T HN 0.186 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 0.197 176.598 176.600 -0.332 0.000 1.330 113 E CA -0.277 56.067 56.400 -0.093 0.000 1.658 113 E CB -0.436 29.276 29.700 0.021 0.000 1.460 113 E HN 0.503 nan 8.360 nan 0.000 0.435 114 T N 1.760 116.034 114.554 -0.467 0.000 2.822 114 T HA 0.150 4.500 4.350 0.000 0.000 0.288 114 T C 0.770 175.006 174.700 -0.772 0.000 0.991 114 T CA 0.135 61.939 62.100 -0.493 0.000 1.176 114 T CB 0.515 69.138 68.868 -0.408 0.000 0.951 114 T HN 0.315 nan 8.240 nan 0.000 0.526 115 A N 3.426 126.020 122.820 -0.377 0.000 2.433 115 A HA 0.215 4.535 4.320 0.000 0.000 0.250 115 A C 1.772 179.270 177.584 -0.143 0.000 1.113 115 A CA -0.120 51.798 52.037 -0.199 0.000 0.794 115 A CB 0.062 19.022 19.000 -0.067 0.000 1.067 115 A HN 0.861 nan 8.150 nan 0.000 0.510 116 R N -0.067 120.490 120.500 0.095 0.000 2.113 116 R HA -0.125 4.215 4.340 0.000 0.000 0.231 116 R C 0.578 176.908 176.300 0.050 0.000 1.129 116 R CA 2.378 58.572 56.100 0.156 0.000 0.915 116 R CB -0.635 29.752 30.300 0.146 0.000 0.837 116 R HN 0.737 nan 8.270 nan 0.000 0.430 117 E N -0.807 119.408 120.200 0.025 0.000 2.594 117 E HA 0.254 4.604 4.350 0.000 0.000 0.300 117 E C -0.355 176.228 176.600 -0.028 0.000 1.568 117 E CA 0.558 56.960 56.400 0.003 0.000 1.811 117 E CB 0.542 30.248 29.700 0.009 0.000 1.458 117 E HN 0.486 nan 8.360 nan 0.000 0.470 118 A N -0.170 122.614 122.820 -0.061 0.000 1.827 118 A HA 0.096 4.416 4.320 0.000 0.000 0.196 118 A C 1.116 178.619 177.584 -0.135 0.000 1.833 118 A CA -0.311 51.669 52.037 -0.095 0.000 1.363 118 A CB 0.146 19.075 19.000 -0.118 0.000 1.439 118 A HN 0.320 nan 8.150 nan 0.000 0.391 119 L N 2.182 123.313 121.223 -0.154 0.000 2.591 119 L HA 0.141 4.481 4.340 0.000 0.000 0.228 119 L C 0.972 177.766 176.870 -0.126 0.000 1.133 119 L CA 1.499 56.225 54.840 -0.190 0.000 0.880 119 L CB -0.482 41.470 42.059 -0.178 0.000 1.033 119 L HN 0.469 nan 8.230 nan 0.000 0.450 120 S N -0.428 115.233 115.700 -0.065 0.000 3.911 120 S HA 0.040 4.510 4.470 0.000 0.000 0.188 120 S C 0.725 175.307 174.600 -0.029 0.000 1.147 120 S CA -0.109 58.080 58.200 -0.018 0.000 0.961 120 S CB -0.340 62.859 63.200 -0.002 0.000 1.582 120 S HN 0.483 nan 8.310 nan 0.000 0.458 121 K N -0.110 120.260 120.400 -0.049 0.000 2.589 121 K HA 0.213 4.533 4.320 0.000 0.000 0.218 121 K C 0.802 177.510 176.600 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 32.898 32.500 -0.101 0.000 1.200 121 K HN 0.592 nan 8.250 nan 0.000 0.614 122 H N 0.237 119.321 119.070 0.024 0.000 2.329 122 H HA 0.118 4.674 4.556 0.000 0.000 0.285 122 H C -1.832 173.518 175.328 0.038 0.000 1.062 122 H CA -0.882 55.184 56.048 0.030 0.000 1.511 122 H CB -0.262 29.522 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 -0.369 176.986 177.300 0.092 0.000 0.540 123 P CA 1.795 64.971 63.100 0.128 0.000 1.034 123 P CB -0.771 30.989 31.700 0.101 0.000 1.904 124 E N -2.168 118.081 120.200 0.080 0.000 1.769 124 E HA -0.006 4.344 4.350 0.000 0.000 0.172 124 E C 0.875 177.476 176.600 0.002 0.000 0.799 124 E CA -0.492 55.928 56.400 0.034 0.000 1.207 124 E CB -0.252 29.468 29.700 0.033 0.000 3.012 124 E HN 0.215 nan 8.360 nan 0.000 0.607 125 R N 1.090 121.618 120.500 0.047 0.000 2.508 125 R HA 0.401 4.741 4.340 0.000 0.000 0.300 125 R C -0.010 176.389 176.300 0.164 0.000 0.970 125 R CA 0.365 56.488 56.100 0.038 0.000 1.102 125 R CB 1.599 31.854 30.300 -0.076 0.000 1.246 125 R HN 0.112 nan 8.270 nan 0.000 0.539 126 V N -1.100 118.903 119.914 0.148 0.000 3.870 126 V HA 0.388 4.508 4.120 0.000 0.000 0.310 126 V C 0.702 176.850 176.094 0.089 0.000 1.501 126 V CA -0.140 62.262 62.300 0.169 0.000 0.934 126 V CB 0.996 32.892 31.823 0.120 0.000 1.140 126 V HN 0.242 nan 8.190 nan 0.000 0.476 127 I N -0.486 120.123 120.570 0.066 0.000 4.856 127 I HA -0.372 3.798 4.170 0.000 0.000 0.039 127 I C 2.237 178.380 176.117 0.044 0.000 0.634 127 I CA 2.155 63.486 61.300 0.053 0.000 0.417 127 I CB -1.433 36.592 38.000 0.042 0.000 0.446 127 I HN 1.007 nan 8.210 nan 0.000 0.151 128 E N 2.665 122.854 120.200 -0.018 0.000 2.187 128 E HA -0.253 4.097 4.350 0.000 0.000 0.199 128 E C 0.847 177.395 176.600 -0.086 0.000 1.004 128 E CA 2.156 58.504 56.400 -0.087 0.000 0.813 128 E CB -0.705 28.878 29.700 -0.195 0.000 0.736 128 E HN 0.712 nan 8.360 nan 0.000 0.468 129 H N 0.435 119.513 119.070 0.013 0.000 3.198 129 H HA 0.397 4.953 4.556 0.000 0.000 0.255 129 H C 0.275 175.708 175.328 0.176 0.000 1.729 129 H CA 0.702 56.752 56.048 0.005 0.000 1.495 129 H CB 0.378 30.034 29.762 -0.177 0.000 1.807 129 H HN 0.371 nan 8.280 nan 0.000 0.554 130 A N 2.080 125.146 122.820 0.410 0.000 2.701 130 A HA 0.044 4.364 4.320 0.000 0.000 0.241 130 A C 1.217 178.923 177.584 0.203 0.000 1.231 130 A CA -0.107 52.178 52.037 0.413 0.000 1.003 130 A CB 0.439 19.547 19.000 0.180 0.000 1.281 130 A HN 0.361 nan 8.150 nan 0.000 0.600 131 V N 1.162 121.211 119.914 0.224 0.000 3.421 131 V HA 0.226 4.346 4.120 0.000 0.000 0.316 131 V C 0.558 176.738 176.094 0.143 0.000 1.347 131 V CA 0.321 62.676 62.300 0.092 0.000 1.183 131 V CB -1.060 30.794 31.823 0.051 0.000 1.092 131 V HN 0.576 nan 8.190 nan 0.000 0.433 132 F N -0.306 119.656 119.950 0.020 0.000 2.843 132 F HA 0.720 5.247 4.527 0.000 0.000 0.290 132 F C 1.074 176.869 175.800 -0.009 0.000 1.221 132 F CA -0.480 57.530 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 0.135 108.800 108.800 -0.226 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 -0.134 0.000 1.215 133 G CA -0.266 44.680 45.100 -0.257 0.000 0.917 133 G HN 0.204 nan 8.290 nan 0.000 0.756 134 M N 1.647 121.193 119.600 -0.090 0.000 2.065 134 M HA 0.681 5.161 4.480 0.000 0.000 0.308 134 M C -1.428 174.850 176.300 -0.036 0.000 0.939 134 M CA -0.202 55.061 55.300 -0.062 0.000 0.890 134 M CB 1.531 34.094 32.600 -0.062 0.000 1.383 134 M HN -0.096 nan 8.290 nan 0.000 0.381 135 L N 2.599 123.803 121.223 -0.032 0.000 2.614 135 L HA 0.474 4.814 4.340 0.000 0.000 0.264 135 L C -1.925 174.930 176.870 -0.024 0.000 0.940 135 L CA -0.977 53.849 54.840 -0.024 0.000 0.903 135 L CB 1.613 43.666 42.059 -0.009 0.000 1.306 135 L HN 0.201 nan 8.230 nan 0.000 0.410 136 P HA -0.139 nan 4.420 nan 0.000 0.235 136 P C -0.386 176.903 177.300 -0.017 0.000 1.166 136 P CA 0.581 63.670 63.100 -0.019 0.000 0.760 136 P CB -0.108 31.583 31.700 -0.014 0.000 0.815 137 K N -1.821 118.569 120.400 -0.017 0.000 6.984 137 K HA -0.018 4.302 4.320 0.000 0.000 0.664 137 K C 0.511 177.104 176.600 -0.012 0.000 2.558 137 K CA 0.290 56.569 56.287 -0.015 0.000 1.934 137 K CB -1.150 31.340 32.500 -0.016 0.000 2.338 137 K HN 0.338 nan 8.250 nan 0.000 0.216 138 G N 2.682 111.477 108.800 -0.010 0.000 2.662 138 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 138 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 138 G C 0.170 175.066 174.900 -0.006 0.000 1.212 138 G CA 0.217 45.313 45.100 -0.007 0.000 0.968 138 G HN 0.682 nan 8.290 nan 0.000 0.576 139 R N -0.045 120.449 120.500 -0.009 0.000 2.088 139 R HA 0.087 4.427 4.340 0.000 0.000 0.195 139 R C 2.482 178.762 176.300 -0.033 0.000 1.137 139 R CA 1.867 57.958 56.100 -0.015 0.000 1.057 139 R CB -1.412 28.878 30.300 -0.016 0.000 0.748 139 R HN 0.783 nan 8.270 nan 0.000 0.511 140 Q N -1.700 118.075 119.800 -0.042 0.000 2.641 140 Q HA -0.277 4.063 4.340 0.000 0.000 0.457 140 Q C 1.591 177.536 176.000 -0.092 0.000 0.650 140 Q CA 2.455 58.226 55.803 -0.054 0.000 1.012 140 Q CB -2.033 26.686 28.738 -0.032 0.000 1.669 140 Q HN 0.719 nan 8.270 nan 0.000 1.079 141 G N 0.772 109.529 108.800 -0.071 0.000 2.498 141 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 141 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 141 G C 1.103 175.922 174.900 -0.135 0.000 1.119 141 G CA 0.627 45.675 45.100 -0.087 0.000 0.766 141 G HN 0.138 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 0.459 4.799 4.340 0.000 0.000 0.258 142 R C 0.803 176.896 176.300 -0.344 0.000 1.661 142 R CA 0.504 56.578 56.100 -0.043 0.000 1.424 142 R CB -0.396 29.944 30.300 0.066 0.000 1.308 142 R HN 0.293 nan 8.270 nan 0.000 0.634 143 A N -0.735 121.615 122.820 -0.783 0.000 2.233 143 A HA 0.082 4.402 4.320 0.000 0.000 0.163 143 A C 1.103 178.293 177.584 -0.656 0.000 1.845 143 A CA -0.311 51.279 52.037 -0.744 0.000 1.390 143 A CB 0.115 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 2.044 121.360 119.600 -0.474 0.000 2.686 144 M HA 0.049 4.529 4.480 0.000 0.000 0.246 144 M C 0.581 176.748 176.300 -0.220 0.000 1.096 144 M CA 0.695 55.835 55.300 -0.268 0.000 1.076 144 M CB -1.675 30.831 32.600 -0.156 0.000 1.504 144 M HN 0.682 nan 8.290 nan 0.000 0.524 145 H N -0.397 118.622 119.070 -0.085 0.000 2.966 145 H HA 0.375 4.931 4.556 0.000 0.000 0.217 145 H C 0.972 176.222 175.328 -0.130 0.000 1.906 145 H CA 0.278 56.265 56.048 -0.101 0.000 1.351 145 H CB -1.034 28.689 29.762 -0.065 0.000 1.722 145 H HN 0.280 nan 8.280 nan 0.000 0.562 146 T N -2.735 111.795 114.554 -0.041 0.000 3.434 146 T HA 0.074 4.424 4.350 0.000 0.000 0.279 146 T C 1.676 176.250 174.700 -0.209 0.000 0.955 146 T CA -0.393 61.643 62.100 -0.106 0.000 1.048 146 T CB 0.091 68.870 68.868 -0.149 0.000 1.186 146 T HN 0.264 nan 8.240 nan 0.000 0.485 147 R N 1.762 122.112 120.500 -0.250 0.000 2.152 147 R HA 0.290 4.630 4.340 0.000 0.000 0.232 147 R C 2.050 178.251 176.300 -0.164 0.000 1.117 147 R CA 0.933 56.866 56.100 -0.278 0.000 0.981 147 R CB -1.181 28.968 30.300 -0.253 0.000 0.870 147 R HN 0.431 nan 8.270 nan 0.000 0.451 148 L N 0.192 121.322 121.223 -0.156 0.000 1.882 148 L HA -0.101 4.239 4.340 0.000 0.000 0.222 148 L C 0.643 177.350 176.870 -0.270 0.000 1.095 148 L CA 0.613 55.353 54.840 -0.167 0.000 0.794 148 L CB -0.483 41.466 42.059 -0.183 0.000 0.886 148 L HN 0.087 nan 8.230 nan 0.000 0.429 149 K N 0.049 120.247 120.400 -0.336 0.000 4.868 149 K HA -0.156 4.164 4.320 0.000 0.000 0.314 149 K C 0.117 176.143 176.600 -0.956 0.000 0.932 149 K CA 0.626 56.596 56.287 -0.528 0.000 0.998 149 K CB -1.305 30.918 32.500 -0.462 0.000 1.704 149 K HN 0.463 nan 8.250 nan 0.000 0.426 150 V N -0.549 119.026 119.914 -0.566 0.000 0.691 150 V HA -0.376 3.744 4.120 0.000 0.000 0.092 150 V C 0.208 176.062 176.094 -0.400 0.000 0.774 150 V CA 1.083 63.124 62.300 -0.431 0.000 3.098 150 V CB -1.497 30.149 31.823 -0.294 0.000 0.184 150 V HN 1.498 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 58.569 58.100 0.015 0.000 1.290 151 Y CB -1.942 36.530 38.460 0.021 0.000 1.952 151 Y HN 2.338 nan 8.280 nan 0.000 0.277 152 A N 1.225 124.157 122.820 0.188 0.000 2.455 152 A HA 0.636 4.956 4.320 0.000 0.000 0.233 152 A C 1.193 178.828 177.584 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 0.081 0.000 1.175 152 A HN 1.497 nan 8.150 nan 0.000 0.451 153 G N -0.530 108.326 108.800 0.092 0.000 3.277 153 G HA2 0.412 4.372 3.960 0.000 0.000 0.243 153 G HA3 0.412 4.372 3.960 0.000 0.000 0.243 153 G C 0.265 175.183 174.900 0.030 0.000 1.107 153 G CA 0.615 45.749 45.100 0.058 0.000 0.771 153 G HN 0.623 nan 8.290 nan 0.000 0.544 154 E N 0.587 120.808 120.200 0.035 0.000 2.484 154 E HA -0.184 4.166 4.350 0.000 0.000 0.181 154 E C -0.263 176.358 176.600 0.034 0.000 1.458 154 E CA 0.233 56.644 56.400 0.018 0.000 0.667 154 E CB -1.859 27.833 29.700 -0.014 0.000 1.125 154 E HN 0.287 nan 8.360 nan 0.000 0.384 155 T N 0.705 115.290 114.554 0.053 0.000 1.466 155 T HA -0.219 4.131 4.350 0.000 0.000 0.655 155 T C -0.505 174.332 174.700 0.228 0.000 0.958 155 T CA 1.822 63.967 62.100 0.074 0.000 3.476 155 T CB -0.572 68.309 68.868 0.021 0.000 1.980 155 T HN 0.611 nan 8.240 nan 0.000 0.368 156 H N 1.488 120.562 119.070 0.006 0.000 2.894 156 H HA 0.399 4.955 4.556 0.000 0.000 0.282 156 H C -2.566 172.784 175.328 0.036 0.000 1.448 156 H CA -0.879 55.180 56.048 0.018 0.000 1.158 156 H CB 0.535 30.307 29.762 0.016 0.000 1.818 156 H HN 0.285 nan 8.280 nan 0.000 0.493 157 P HA -0.197 nan 4.420 nan 0.000 0.014 157 P C -0.673 176.660 177.300 0.054 0.000 0.517 157 P CA 1.139 64.278 63.100 0.065 0.000 1.035 157 P CB -0.708 31.047 31.700 0.091 0.000 1.908 158 H N -0.664 118.371 119.070 -0.059 0.000 2.505 158 H HA 0.352 4.908 4.556 0.000 0.000 0.286 158 H C 1.581 176.876 175.328 -0.056 0.000 1.072 158 H CA 0.779 56.775 56.048 -0.087 0.000 1.141 158 H CB 0.381 30.103 29.762 -0.067 0.000 1.550 158 H HN 0.105 nan 8.280 nan 0.000 0.547 159 S N -0.982 114.682 115.700 -0.059 0.000 2.527 159 S HA 0.092 4.562 4.470 0.000 0.000 0.222 159 S C 2.214 176.771 174.600 -0.073 0.000 0.985 159 S CA 0.624 58.789 58.200 -0.057 0.000 0.921 159 S CB -0.242 62.951 63.200 -0.011 0.000 0.772 159 S HN 0.600 nan 8.310 nan 0.000 0.529 160 A N 0.007 122.770 122.820 -0.095 0.000 1.933 160 A HA 0.104 4.424 4.320 0.000 0.000 0.218 160 A C 1.072 178.621 177.584 -0.059 0.000 1.175 160 A CA 1.173 53.197 52.037 -0.022 0.000 0.628 160 A CB -0.154 18.849 19.000 0.004 0.000 0.814 160 A HN 0.537 nan 8.150 nan 0.000 0.444 161 Q N -2.640 117.020 119.800 -0.233 0.000 2.364 161 Q HA 0.456 4.796 4.340 0.000 0.000 0.251 161 Q C -0.332 175.352 176.000 -0.526 0.000 0.927 161 Q CA -0.304 55.378 55.803 -0.202 0.000 0.924 161 Q CB 1.373 30.087 28.738 -0.041 0.000 1.419 161 Q HN 0.093 nan 8.270 nan 0.000 0.427 162 K N 3.166 123.400 120.400 -0.276 0.000 2.099 162 K HA 0.263 4.583 4.320 0.000 0.000 0.203 162 K C -1.323 175.303 176.600 0.043 0.000 1.047 162 K CA 0.721 56.907 56.287 -0.169 0.000 0.963 162 K CB -0.856 31.628 32.500 -0.028 0.000 0.759 162 K HN 0.439 nan 8.250 nan 0.000 0.451 163 P HA -0.269 nan 4.420 nan 0.000 0.236 163 P C 0.084 177.472 177.300 0.146 0.000 0.829 163 P CA 1.267 64.406 63.100 0.066 0.000 1.112 163 P CB -0.034 31.669 31.700 0.006 0.000 0.704 164 Q N -0.982 118.953 119.800 0.224 0.000 2.432 164 Q HA 0.305 4.645 4.340 0.000 0.000 0.264 164 Q C -0.609 175.534 176.000 0.238 0.000 1.035 164 Q CA 0.395 56.349 55.803 0.253 0.000 0.908 164 Q CB 0.235 29.279 28.738 0.510 0.000 1.280 164 Q HN 0.186 nan 8.270 nan 0.000 0.455 165 V N 1.581 121.576 119.914 0.135 0.000 4.682 165 V HA 0.178 4.298 4.120 0.000 0.000 0.552 165 V C -0.442 175.676 176.094 0.039 0.000 1.694 165 V CA -0.473 61.862 62.300 0.058 0.000 2.718 165 V CB 0.049 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 0.817 122.080 121.223 0.067 0.000 2.477 166 L HA 0.512 4.852 4.340 0.000 0.000 0.220 166 L C 1.495 178.389 176.870 0.040 0.000 1.106 166 L CA 1.517 56.380 54.840 0.040 0.000 0.851 166 L CB -0.470 41.609 42.059 0.035 0.000 0.994 166 L HN 0.681 nan 8.230 nan 0.000 0.462 167 K N -0.690 119.741 120.400 0.051 0.000 2.081 167 K HA -0.292 4.028 4.320 0.000 0.000 0.150 167 K C 0.317 176.946 176.600 0.048 0.000 0.905 167 K CA 1.999 58.312 56.287 0.043 0.000 0.333 167 K CB -2.182 30.332 32.500 0.024 0.000 0.733 167 K HN 0.214 nan 8.250 nan 0.000 0.766 168 T N 0.308 114.885 114.554 0.038 0.000 1.884 168 T HA -0.101 4.249 4.350 0.000 0.000 0.603 168 T C -0.347 174.377 174.700 0.040 0.000 0.914 168 T CA 0.823 62.947 62.100 0.040 0.000 3.205 168 T CB -0.616 68.282 68.868 0.050 0.000 1.886 168 T HN 0.502 nan 8.240 nan 0.000 0.439 169 Q N 3.484 123.304 119.800 0.033 0.000 2.394 169 Q HA 0.283 4.623 4.340 0.000 0.000 0.303 169 Q C -1.722 174.299 176.000 0.034 0.000 1.117 169 Q CA -0.165 55.657 55.803 0.031 0.000 0.966 169 Q CB 0.533 29.286 28.738 0.025 0.000 1.275 169 Q HN 0.481 nan 8.270 nan 0.000 0.429 170 P HA 0.192 nan 4.420 nan 0.000 0.296 170 P C -1.006 176.311 177.300 0.028 0.000 1.306 170 P CA -0.533 62.586 63.100 0.032 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