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 1vou_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 1.579 122.000 120.400 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 1.685 58.001 56.287 0.049 0.000 0.866 30 K CB -1.893 30.636 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 0.643 4.993 4.350 -0.000 0.000 0.279 31 T C -0.530 174.269 174.700 0.164 0.000 0.989 31 T CA -0.238 61.925 62.100 0.105 0.000 0.968 31 T CB 1.134 70.054 68.868 0.086 0.000 1.135 31 T HN 0.789 nan 8.240 nan 0.000 0.562 32 Y N -0.489 119.810 120.300 -0.002 0.000 2.558 32 Y HA 0.592 5.142 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 -1.657 56.438 58.100 -0.007 0.000 1.039 32 Y CB 1.379 39.833 38.460 -0.009 0.000 1.331 32 Y HN 0.847 nan 8.280 nan 0.000 0.456 33 I N 8.425 128.559 120.570 -0.728 0.000 2.325 33 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 33 I C -1.861 173.675 176.117 -0.969 0.000 1.019 33 I CA -2.852 58.080 61.300 -0.613 0.000 1.302 33 I CB 1.498 39.273 38.000 -0.376 0.000 1.401 33 I HN 0.560 nan 8.210 nan 0.000 0.485 34 P HA -0.148 nan 4.420 nan 0.000 0.223 34 P C -0.420 176.786 177.300 -0.155 0.000 1.151 34 P CA 0.624 63.613 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 0.605 120.899 120.400 -0.177 0.000 3.372 35 K HA -0.170 4.150 4.320 -0.000 0.000 0.272 35 K C 0.063 176.647 176.600 -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 0.520 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 -0.261 175.279 175.510 0.050 0.000 1.440 36 N CA 1.795 54.877 53.050 0.053 0.000 0.633 36 N CB -0.254 38.276 38.487 0.073 0.000 0.927 36 N HN 0.696 nan 8.380 nan 0.000 0.496 37 D N 1.684 122.114 120.400 0.050 0.000 2.020 37 D HA 0.029 4.669 4.640 -0.000 0.000 0.321 37 D C -0.699 175.615 176.300 0.023 0.000 1.334 37 D CA 0.091 54.117 54.000 0.042 0.000 1.243 37 D CB -0.196 40.638 40.800 0.056 0.000 2.339 37 D HN 0.398 nan 8.370 nan 0.000 0.357 38 E N 1.383 121.593 120.200 0.017 0.000 2.070 38 E HA 0.444 4.794 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 0.035 56.429 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 0.222 nan 8.360 nan 0.000 0.420 39 Q N 2.840 122.611 119.800 -0.048 0.000 2.418 39 Q HA 0.491 4.831 4.340 -0.000 0.000 0.282 39 Q C -0.923 174.908 176.000 -0.281 0.000 1.044 39 Q CA -0.942 54.840 55.803 -0.035 0.000 0.813 39 Q CB 1.986 30.858 28.738 0.223 0.000 1.428 39 Q HN 0.323 nan 8.270 nan 0.000 0.402 40 N N 1.409 119.937 118.700 -0.286 0.000 2.658 40 N HA 0.061 4.801 4.740 -0.000 0.000 0.238 40 N C -1.595 173.712 175.510 -0.339 0.000 1.495 40 N CA -0.179 52.579 53.050 -0.486 0.000 0.883 40 N CB 0.483 38.814 38.487 -0.260 0.000 1.463 40 N HN 0.580 nan 8.380 nan 0.000 0.531 41 W N 0.923 122.248 121.300 0.043 0.000 2.073 41 W HA 0.416 5.076 4.660 -0.000 0.000 0.358 41 W C -0.297 176.249 176.519 0.046 0.000 1.321 41 W CA -0.400 56.984 57.345 0.065 0.000 1.317 41 W CB -0.130 29.409 29.460 0.131 0.000 1.226 41 W HN -0.120 nan 8.180 nan 0.000 0.622 42 V N 2.611 122.712 119.914 0.313 0.000 2.443 42 V HA 0.165 4.285 4.120 -0.000 0.000 0.293 42 V C -0.053 176.182 176.094 0.235 0.000 1.021 42 V CA -1.437 60.982 62.300 0.200 0.000 0.848 42 V CB 0.910 32.794 31.823 0.102 0.000 0.998 42 V HN 0.587 nan 8.190 nan 0.000 0.424 43 V N 5.968 126.028 119.914 0.244 0.000 2.678 43 V HA -0.073 4.047 4.120 -0.000 0.000 0.304 43 V C 0.822 176.995 176.094 0.132 0.000 1.086 43 V CA 0.443 62.862 62.300 0.199 0.000 1.246 43 V CB 0.401 32.321 31.823 0.160 0.000 0.861 43 V HN 0.646 nan 8.190 nan 0.000 0.491 44 V N 5.121 125.108 119.914 0.122 0.000 3.287 44 V HA 0.048 4.168 4.120 -0.000 0.000 0.306 44 V C 0.898 177.037 176.094 0.074 0.000 1.103 44 V CA 0.186 62.540 62.300 0.090 0.000 1.159 44 V CB 0.638 32.512 31.823 0.086 0.000 1.036 44 V HN 0.986 nan 8.190 nan 0.000 0.487 45 D N 0.862 121.298 120.400 0.059 0.000 2.652 45 D HA 0.354 4.994 4.640 -0.000 0.000 0.261 45 D C 1.441 177.768 176.300 0.045 0.000 1.024 45 D CA 1.152 55.180 54.000 0.047 0.000 0.958 45 D CB -0.266 40.558 40.800 0.040 0.000 1.113 45 D HN 0.918 nan 8.370 nan 0.000 0.471 46 A N -0.047 122.800 122.820 0.045 0.000 2.847 46 A HA -0.227 4.093 4.320 -0.000 0.000 0.263 46 A C 0.928 178.533 177.584 0.035 0.000 1.391 46 A CA 0.907 52.970 52.037 0.043 0.000 0.866 46 A CB -2.418 16.613 19.000 0.053 0.000 1.057 46 A HN 0.165 nan 8.150 nan 0.000 0.673 47 S N 0.178 115.897 115.700 0.031 0.000 3.544 47 S HA 0.454 4.924 4.470 -0.000 0.000 0.227 47 S C 0.912 175.525 174.600 0.023 0.000 1.387 47 S CA 1.119 59.334 58.200 0.025 0.000 1.182 47 S CB -0.666 62.548 63.200 0.024 0.000 1.243 47 S HN 2.350 nan 8.310 nan 0.000 0.467 48 G N 0.667 109.482 108.800 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 -0.772 44.341 45.100 0.022 0.000 1.200 48 G HN 0.452 nan 8.290 nan 0.000 0.519 49 V N 4.193 124.123 119.914 0.026 0.000 2.928 49 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 49 V C -0.674 175.434 176.094 0.023 0.000 1.105 49 V CA 0.579 62.895 62.300 0.026 0.000 1.223 49 V CB 1.020 32.860 31.823 0.029 0.000 0.930 49 V HN 0.869 nan 8.190 nan 0.000 0.499 50 P HA 0.407 nan 4.420 nan 0.000 0.310 50 P C -1.445 175.866 177.300 0.017 0.000 1.259 50 P CA -0.696 62.414 63.100 0.018 0.000 0.928 50 P CB 2.044 33.754 31.700 0.017 0.000 1.372 51 L N 0.242 121.473 121.223 0.014 0.000 2.732 51 L HA 0.463 4.803 4.340 -0.000 0.000 0.246 51 L C 0.495 177.369 176.870 0.008 0.000 1.407 51 L CA 0.465 55.312 54.840 0.012 0.000 0.861 51 L CB -0.366 41.701 42.059 0.013 0.000 1.161 51 L HN 0.912 nan 8.230 nan 0.000 0.510 52 G N 1.024 109.827 108.800 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 0.283 nan 8.290 nan 0.000 0.330 53 R N 1.120 121.621 120.500 0.002 0.000 3.130 53 R HA 0.480 4.820 4.340 -0.000 0.000 0.348 53 R C 0.760 177.064 176.300 0.006 0.000 1.241 53 R CA -0.325 55.776 56.100 0.002 0.000 1.141 53 R CB 0.534 30.837 30.300 0.005 0.000 1.453 53 R HN 0.293 nan 8.270 nan 0.000 0.590 54 L N -0.068 121.159 121.223 0.007 0.000 2.546 54 L HA 0.326 4.666 4.340 -0.000 0.000 0.185 54 L C 1.439 178.315 176.870 0.011 0.000 1.247 54 L CA 1.341 56.189 54.840 0.013 0.000 0.848 54 L CB -0.650 41.419 42.059 0.018 0.000 1.133 54 L HN 0.242 nan 8.230 nan 0.000 0.504 55 A N -0.724 122.101 122.820 0.009 0.000 2.258 55 A HA 0.057 4.377 4.320 -0.000 0.000 0.206 55 A C 1.254 178.825 177.584 -0.022 0.000 1.222 55 A CA 1.252 53.292 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 0.172 4.522 4.350 -0.000 0.000 0.267 56 T C 0.932 175.618 174.700 -0.023 0.000 0.942 56 T CA -0.288 61.794 62.100 -0.031 0.000 0.883 56 T CB 0.083 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 2.205 123.422 121.223 -0.010 0.000 2.612 57 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 57 L C 1.259 178.126 176.870 -0.005 0.000 1.140 57 L CA 0.476 55.312 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 -0.385 120.179 120.570 -0.009 0.000 2.493 58 I HA -0.138 4.032 4.170 -0.000 0.000 0.254 58 I C 1.903 178.009 176.117 -0.018 0.000 1.160 58 I CA 0.755 62.050 61.300 -0.009 0.000 1.445 58 I CB -1.355 36.638 38.000 -0.011 0.000 1.086 58 I HN 0.180 nan 8.210 nan 0.000 0.433 59 A N -0.289 122.513 122.820 -0.030 0.000 3.176 59 A HA 0.311 4.631 4.320 -0.000 0.000 0.182 59 A C 1.481 179.038 177.584 -0.044 0.000 2.036 59 A CA 0.645 52.654 52.037 -0.047 0.000 0.938 59 A CB -0.416 18.549 19.000 -0.060 0.000 1.909 59 A HN 0.237 nan 8.150 nan 0.000 0.760 60 S N -2.596 113.065 115.700 -0.065 0.000 3.587 60 S HA -0.229 4.241 4.470 -0.000 0.000 0.337 60 S C 0.743 175.304 174.600 -0.065 0.000 1.119 60 S CA 2.281 60.445 58.200 -0.059 0.000 0.976 60 S CB -0.706 62.479 63.200 -0.025 0.000 0.922 60 S HN 1.594 nan 8.310 nan 0.000 0.503 61 R N -0.685 119.769 120.500 -0.076 0.000 4.290 61 R HA 0.228 4.568 4.340 -0.000 0.000 0.036 61 R C 1.079 177.389 176.300 0.017 0.000 0.800 61 R CA 0.790 56.884 56.100 -0.012 0.000 2.409 61 R CB -1.358 28.969 30.300 0.046 0.000 1.201 61 R HN 0.405 nan 8.270 nan 0.000 0.471 62 I N 1.985 122.566 120.570 0.018 0.000 2.151 62 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 62 I C 2.105 178.220 176.117 -0.003 0.000 1.080 62 I CA 1.931 63.259 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 0.601 121.013 120.500 -0.147 0.000 2.119 63 R HA 0.117 4.457 4.340 -0.000 0.000 0.222 63 R C 0.374 176.254 176.300 -0.700 0.000 1.088 63 R CA 1.069 57.024 56.100 -0.242 0.000 0.984 63 R CB -0.172 30.022 30.300 -0.177 0.000 0.884 63 R HN 0.548 nan 8.270 nan 0.000 0.447 64 G N 1.315 109.546 108.800 -0.949 0.000 3.112 64 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.234 64 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.234 64 G C -1.151 173.369 174.900 -0.633 0.000 3.847 64 G CA -0.744 43.358 45.100 -1.663 0.000 0.449 64 G HN 0.048 nan 8.290 nan 0.000 0.332 65 K N 1.413 121.611 120.400 -0.336 0.000 2.285 65 K HA 0.506 4.826 4.320 -0.000 0.000 0.286 65 K C 1.330 177.921 176.600 -0.016 0.000 1.072 65 K CA -0.165 56.028 56.287 -0.155 0.000 0.913 65 K CB 0.042 32.407 32.500 -0.225 0.000 1.067 65 K HN 0.716 nan 8.250 nan 0.000 0.479 66 H N 2.012 121.100 119.070 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 0.919 57.004 56.048 0.061 0.000 1.165 66 H CB -0.529 29.280 29.762 0.079 0.000 0.547 66 H HN 0.712 nan 8.280 nan 0.000 0.670 67 R N -0.055 120.625 120.500 0.300 0.000 2.532 67 R HA -0.109 4.231 4.340 -0.000 0.000 0.317 67 R C -2.122 174.386 176.300 0.346 0.000 1.026 67 R CA 0.720 57.080 56.100 0.433 0.000 0.846 67 R CB -0.852 29.582 30.300 0.225 0.000 2.375 67 R HN 0.512 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 1.184 64.370 63.100 0.144 0.000 0.798 68 P CB 0.449 32.195 31.700 0.076 0.000 0.796 69 D N -2.420 118.043 120.400 0.104 0.000 4.482 69 D HA 0.031 4.671 4.640 -0.000 0.000 0.178 69 D C -1.003 175.335 176.300 0.064 0.000 1.148 69 D CA -0.494 53.556 54.000 0.084 0.000 0.765 69 D CB -1.305 39.529 40.800 0.056 0.000 1.544 69 D HN -0.194 nan 8.370 nan 0.000 0.738 70 F N 1.648 121.626 119.950 0.047 0.000 2.506 70 F HA 0.074 4.601 4.527 0.000 0.000 0.387 70 F C 1.227 177.043 175.800 0.027 0.000 1.053 70 F CA 1.026 59.047 58.000 0.035 0.000 1.083 70 F CB 0.404 39.422 39.000 0.031 0.000 1.010 70 F HN -0.149 nan 8.300 nan 0.000 0.551 71 T N 7.046 121.659 114.554 0.098 0.000 2.723 71 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 71 T C -1.635 173.122 174.700 0.095 0.000 0.925 71 T CA -1.120 61.023 62.100 0.072 0.000 1.030 71 T CB 0.873 69.739 68.868 -0.003 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 1.082 178.408 177.300 0.043 0.000 1.377 72 P CA -0.119 63.024 63.100 0.072 0.000 0.793 72 P CB 0.244 31.976 31.700 0.052 0.000 1.813 73 N N -2.674 116.043 118.700 0.028 0.000 2.255 73 N HA -0.262 4.478 4.740 -0.000 0.000 0.167 73 N C 0.281 175.796 175.510 0.009 0.000 0.511 73 N CA 1.907 54.965 53.050 0.014 0.000 1.462 73 N CB -1.455 37.038 38.487 0.010 0.000 1.370 73 N HN 0.275 nan 8.380 nan 0.000 0.407 74 M N 1.245 120.845 119.600 -0.000 0.000 2.150 74 M HA 0.252 4.732 4.480 -0.000 0.000 0.278 74 M C 0.521 176.821 176.300 -0.000 0.000 1.213 74 M CA -0.235 55.059 55.300 -0.010 0.000 1.147 74 M CB -0.083 32.501 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 0.365 4.535 4.170 -0.000 0.000 0.285 75 I C -0.890 175.234 176.117 0.012 0.000 1.190 75 I CA -0.359 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 0.754 nan 8.210 nan 0.000 0.607 76 Q N 2.766 122.599 119.800 0.054 0.000 2.869 76 Q HA 0.577 4.917 4.340 -0.000 0.000 0.213 76 Q C -1.111 175.003 176.000 0.189 0.000 0.762 76 Q CA 0.170 56.013 55.803 0.066 0.000 1.065 76 Q CB 0.566 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 1.269 110.137 108.800 0.114 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 0.170 0.000 1.172 77 G CA -0.270 44.927 45.100 0.161 0.000 0.844 77 G HN 0.425 nan 8.290 nan 0.000 0.619 78 D N -2.002 118.477 120.400 0.132 0.000 2.710 78 D HA 0.248 4.888 4.640 -0.000 0.000 0.276 78 D C -1.277 174.984 176.300 -0.065 0.000 1.267 78 D CA -0.565 53.563 54.000 0.215 0.000 0.772 78 D CB 1.246 42.367 40.800 0.535 0.000 1.299 78 D HN 0.090 nan 8.370 nan 0.000 0.421 79 F N 1.074 120.537 119.950 -0.813 0.000 2.574 79 F HA 0.098 4.625 4.527 0.000 0.000 0.332 79 F C 0.965 176.515 175.800 -0.416 0.000 1.289 79 F CA -0.186 57.249 58.000 -0.941 0.000 1.029 79 F CB -0.344 37.528 39.000 -1.880 0.000 1.346 79 F HN -0.065 nan 8.300 nan 0.000 0.647 80 V N 4.854 124.713 119.914 -0.092 0.000 2.324 80 V HA -0.048 4.072 4.120 -0.000 0.000 0.244 80 V C 0.458 176.582 176.094 0.049 0.000 1.144 80 V CA -0.313 61.997 62.300 0.017 0.000 1.158 80 V CB -0.551 31.265 31.823 -0.011 0.000 1.254 80 V HN 0.330 nan 8.190 nan 0.000 0.492 81 V N 6.446 126.427 119.914 0.112 0.000 2.180 81 V HA 0.027 4.147 4.120 -0.000 0.000 0.238 81 V C 0.691 176.867 176.094 0.137 0.000 1.337 81 V CA -0.085 62.301 62.300 0.143 0.000 1.338 81 V CB -0.036 31.903 31.823 0.193 0.000 1.431 81 V HN 0.704 nan 8.190 nan 0.000 0.498 82 V N 3.401 123.412 119.914 0.161 0.000 3.237 82 V HA 0.379 4.499 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 0.027 62.421 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 0.366 nan 8.190 nan 0.000 0.484 83 I N 1.142 121.787 120.570 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 -0.304 37.733 38.000 0.062 0.000 1.277 83 I HN 0.816 nan 8.210 nan 0.000 0.450 84 N N 1.787 120.535 118.700 0.079 0.000 2.081 84 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 84 N C 0.992 176.543 175.510 0.067 0.000 1.053 84 N CA 1.763 54.856 53.050 0.072 0.000 0.846 84 N CB 0.059 38.574 38.487 0.047 0.000 1.032 84 N HN 0.571 nan 8.380 nan 0.000 0.431 85 A N -0.337 122.515 122.820 0.054 0.000 2.715 85 A HA -0.191 4.129 4.320 -0.000 0.000 0.301 85 A C 1.280 178.891 177.584 0.046 0.000 1.515 85 A CA 1.397 53.463 52.037 0.048 0.000 0.816 85 A CB -2.052 16.979 19.000 0.051 0.000 1.004 85 A HN 0.706 nan 8.150 nan 0.000 0.483 86 A N -1.442 121.404 122.820 0.043 0.000 2.123 86 A HA 0.135 4.455 4.320 -0.000 0.000 0.214 86 A C 1.748 179.353 177.584 0.035 0.000 1.152 86 A CA 1.697 53.758 52.037 0.041 0.000 0.728 86 A CB -0.157 18.865 19.000 0.037 0.000 0.814 86 A HN 0.942 nan 8.150 nan 0.000 0.464 87 Q N 0.290 120.110 119.800 0.033 0.000 2.297 87 Q HA -0.050 4.290 4.340 -0.000 0.000 0.208 87 Q C 0.859 176.877 176.000 0.030 0.000 0.981 87 Q CA 0.860 56.680 55.803 0.028 0.000 0.876 87 Q CB -1.040 27.714 28.738 0.027 0.000 0.921 87 Q HN 0.374 nan 8.270 nan 0.000 0.446 88 V N -0.139 119.796 119.914 0.035 0.000 2.953 88 V HA 0.123 4.244 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 1.166 63.487 62.300 0.037 0.000 1.266 88 V CB 0.876 32.725 31.823 0.042 0.000 0.923 88 V HN 0.411 nan 8.190 nan 0.000 0.505 89 A N 4.521 127.362 122.820 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 -0.297 18.720 19.000 0.028 0.000 1.419 89 A HN 1.210 nan 8.150 nan 0.000 0.514 90 L N -0.733 120.511 121.223 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 56.316 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 0.839 nan 8.230 nan 0.000 0.864 91 T N -2.376 112.194 114.554 0.027 0.000 2.753 91 T HA 0.543 4.893 4.350 -0.000 0.000 0.309 91 T C 0.889 175.603 174.700 0.024 0.000 1.043 91 T CA -0.043 62.071 62.100 0.023 0.000 0.964 91 T CB 0.487 69.368 68.868 0.022 0.000 1.206 91 T HN 0.966 nan 8.240 nan 0.000 0.528 92 G N 0.089 108.901 108.800 0.020 0.000 2.672 92 G HA2 0.134 4.094 3.960 -0.000 0.000 0.200 92 G HA3 0.134 4.094 3.960 -0.000 0.000 0.200 92 G C 1.061 175.973 174.900 0.020 0.000 1.819 92 G CA -0.291 44.821 45.100 0.019 0.000 0.902 92 G HN 0.605 nan 8.290 nan 0.000 0.512 93 K N 1.114 121.524 120.400 0.018 0.000 2.286 93 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 93 K C 1.388 178.001 176.600 0.022 0.000 1.045 93 K CA 1.068 57.365 56.287 0.018 0.000 0.935 93 K CB 0.047 32.556 32.500 0.015 0.000 0.737 93 K HN 0.463 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 0.126 4.446 4.320 -0.000 0.000 0.224 94 K C 0.464 177.088 176.600 0.040 0.000 1.249 94 K CA -0.122 56.183 56.287 0.031 0.000 1.177 94 K CB 0.398 32.915 32.500 0.028 0.000 1.393 94 K HN -0.022 nan 8.250 nan 0.000 0.459 95 L N 0.853 122.100 121.223 0.041 0.000 2.115 95 L HA 0.122 4.462 4.340 -0.000 0.000 0.200 95 L C 0.425 177.338 176.870 0.072 0.000 1.094 95 L CA 1.531 56.401 54.840 0.049 0.000 0.769 95 L CB -0.223 41.859 42.059 0.040 0.000 0.931 95 L HN 0.174 nan 8.230 nan 0.000 0.455 96 D N 1.909 122.346 120.400 0.062 0.000 2.848 96 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 96 D C -0.872 175.481 176.300 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 -0.806 119.675 120.400 0.135 0.000 2.795 97 D HA 0.415 5.055 4.640 -0.000 0.000 0.206 97 D C -0.477 175.921 176.300 0.162 0.000 1.278 97 D CA -0.888 53.198 54.000 0.143 0.000 0.839 97 D CB 1.613 42.462 40.800 0.081 0.000 1.700 97 D HN -0.276 nan 8.370 nan 0.000 0.549 98 K N 0.929 121.463 120.400 0.223 0.000 2.642 98 K HA 0.308 4.628 4.320 -0.000 0.000 0.290 98 K C -1.374 175.299 176.600 0.122 0.000 1.006 98 K CA -0.815 55.528 56.287 0.094 0.000 0.869 98 K CB 2.321 34.751 32.500 -0.116 0.000 1.499 98 K HN 0.345 nan 8.250 nan 0.000 0.403 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 0.917 177.007 176.094 -0.007 0.000 1.240 99 V CA 0.385 62.716 62.300 0.051 0.000 1.211 99 V CB -1.060 30.797 31.823 0.057 0.000 1.338 99 V HN 0.629 nan 8.190 nan 0.000 0.499 100 Y N 2.336 122.630 120.300 -0.011 0.000 2.153 100 Y HA -0.012 4.538 4.550 -0.000 0.000 0.289 100 Y C 1.990 177.856 175.900 -0.057 0.000 1.119 100 Y CA 1.709 59.781 58.100 -0.046 0.000 1.116 100 Y CB -0.196 38.243 38.460 -0.035 0.000 1.004 100 Y HN 0.644 nan 8.280 nan 0.000 0.501 101 T N -0.945 113.697 114.554 0.146 0.000 0.541 101 T HA -0.316 4.034 4.350 -0.000 0.000 0.774 101 T C 0.806 175.541 174.700 0.059 0.000 0.992 101 T CA 1.346 63.495 62.100 0.081 0.000 4.077 101 T CB -0.033 68.875 68.868 0.066 0.000 2.303 101 T HN 0.452 nan 8.240 nan 0.000 0.398 102 R N -0.552 119.985 120.500 0.061 0.000 2.700 102 R HA 0.076 4.416 4.340 -0.000 0.000 0.151 102 R C -0.385 175.989 176.300 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 29.970 30.300 0.035 0.000 1.667 102 R HN 0.914 nan 8.270 nan 0.000 0.523 103 Y N 1.687 121.963 120.300 -0.040 0.000 2.619 103 Y HA -0.325 4.225 4.550 -0.000 0.000 0.046 103 Y C 0.149 176.002 175.900 -0.078 0.000 1.802 103 Y CA 1.140 59.203 58.100 -0.063 0.000 1.332 103 Y CB -0.534 37.891 38.460 -0.059 0.000 1.982 103 Y HN 0.322 nan 8.280 nan 0.000 0.272 104 T N 1.177 115.334 114.554 -0.663 0.000 3.259 104 T HA 0.478 4.828 4.350 -0.000 0.000 0.287 104 T C 1.295 175.371 174.700 -1.040 0.000 0.874 104 T CA 0.435 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 1.105 109.239 108.800 -1.110 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 -0.376 173.963 174.900 -0.934 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 0.533 120.740 120.300 -0.154 0.000 2.341 106 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 106 Y C 1.051 176.908 175.900 -0.071 0.000 0.965 106 Y CA -0.947 57.098 58.100 -0.092 0.000 1.108 106 Y CB 1.560 39.973 38.460 -0.078 0.000 1.180 106 Y HN 0.121 nan 8.280 nan 0.000 0.458 107 Q N 1.158 121.006 119.800 0.080 0.000 2.319 107 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 107 Q C 1.270 177.292 176.000 0.037 0.000 0.896 107 Q CA 0.747 56.573 55.803 0.038 0.000 0.942 107 Q CB 0.097 28.847 28.738 0.019 0.000 1.083 107 Q HN 0.960 nan 8.270 nan 0.000 0.510 108 G N 1.517 110.345 108.800 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 1.133 176.041 174.900 0.014 0.000 1.186 108 G CA 0.946 46.060 45.100 0.022 0.000 0.779 108 G HN 0.555 nan 8.290 nan 0.000 0.543 109 G N -1.223 107.588 108.800 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 0.370 175.277 174.900 0.012 0.000 1.102 109 G CA -0.092 45.013 45.100 0.008 0.000 0.927 109 G HN 0.349 nan 8.290 nan 0.000 0.597 110 L N 0.345 121.585 121.223 0.028 0.000 2.475 110 L HA 0.537 4.877 4.340 -0.000 0.000 0.212 110 L C 1.073 177.952 176.870 0.016 0.000 1.204 110 L CA 0.071 54.927 54.840 0.027 0.000 0.843 110 L CB 0.391 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 0.539 120.948 120.400 0.015 0.000 3.585 111 K HA -0.140 4.180 4.320 -0.000 0.000 0.275 111 K C -1.008 175.600 176.600 0.012 0.000 1.026 111 K CA 0.589 56.889 56.287 0.021 0.000 0.800 111 K CB -1.401 31.113 32.500 0.024 0.000 1.401 111 K HN 0.736 nan 8.250 nan 0.000 0.453 112 T N 3.040 117.593 114.554 -0.001 0.000 2.751 112 T HA 0.067 4.417 4.350 -0.000 0.000 0.290 112 T C 0.318 174.984 174.700 -0.057 0.000 0.919 112 T CA -0.335 61.743 62.100 -0.036 0.000 1.136 112 T CB 0.727 69.564 68.868 -0.052 0.000 0.875 112 T HN 0.186 nan 8.240 nan 0.000 0.532 113 E N 2.566 122.723 120.200 -0.070 0.000 2.354 113 E HA 0.090 4.440 4.350 -0.000 0.000 0.252 113 E C 0.199 176.600 176.600 -0.332 0.000 1.330 113 E CA -0.278 56.066 56.400 -0.093 0.000 1.658 113 E CB -0.436 29.277 29.700 0.021 0.000 1.460 113 E HN 0.504 nan 8.360 nan 0.000 0.435 114 T N 1.760 116.034 114.554 -0.466 0.000 2.822 114 T HA 0.148 4.498 4.350 -0.000 0.000 0.288 114 T C 0.770 175.007 174.700 -0.772 0.000 0.991 114 T CA 0.138 61.943 62.100 -0.493 0.000 1.176 114 T CB 0.511 69.134 68.868 -0.408 0.000 0.951 114 T HN 0.316 nan 8.240 nan 0.000 0.526 115 A N 3.424 126.018 122.820 -0.377 0.000 2.433 115 A HA 0.214 4.534 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 -0.119 51.799 52.037 -0.200 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 -0.066 120.491 120.500 0.094 0.000 2.113 116 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 116 R C 0.582 176.912 176.300 0.050 0.000 1.129 116 R CA 2.377 58.571 56.100 0.156 0.000 0.915 116 R CB -0.633 29.754 30.300 0.146 0.000 0.837 116 R HN 0.738 nan 8.270 nan 0.000 0.430 117 E N -0.805 119.410 120.200 0.025 0.000 2.594 117 E HA 0.254 4.604 4.350 -0.000 0.000 0.300 117 E C -0.351 176.232 176.600 -0.028 0.000 1.568 117 E CA 0.557 56.959 56.400 0.003 0.000 1.811 117 E CB 0.542 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 -0.179 122.605 122.820 -0.061 0.000 1.827 118 A HA 0.096 4.416 4.320 -0.000 0.000 0.196 118 A C 1.120 178.622 177.584 -0.136 0.000 1.833 118 A CA -0.311 51.669 52.037 -0.095 0.000 1.363 118 A CB 0.147 19.076 19.000 -0.118 0.000 1.439 118 A HN 0.319 nan 8.150 nan 0.000 0.391 119 L N 2.180 123.311 121.223 -0.154 0.000 2.591 119 L HA 0.141 4.481 4.340 -0.000 0.000 0.228 119 L C 0.973 177.768 176.870 -0.126 0.000 1.133 119 L CA 1.499 56.225 54.840 -0.190 0.000 0.880 119 L CB -0.485 41.467 42.059 -0.178 0.000 1.033 119 L HN 0.469 nan 8.230 nan 0.000 0.450 120 S N -0.425 115.236 115.700 -0.065 0.000 3.911 120 S HA 0.040 4.510 4.470 -0.000 0.000 0.188 120 S C 0.724 175.307 174.600 -0.029 0.000 1.147 120 S CA -0.108 58.081 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 -0.106 120.264 120.400 -0.049 0.000 2.589 121 K HA 0.212 4.532 4.320 -0.000 0.000 0.218 121 K C 0.804 177.511 176.600 0.179 0.000 1.468 121 K CA -0.146 56.139 56.287 -0.003 0.000 1.002 121 K CB 0.457 32.896 32.500 -0.101 0.000 1.200 121 K HN 0.592 nan 8.250 nan 0.000 0.614 122 H N 0.244 119.328 119.070 0.024 0.000 2.329 122 H HA 0.118 4.674 4.556 0.000 0.000 0.285 122 H C -1.831 173.520 175.328 0.038 0.000 1.062 122 H CA -0.881 55.185 56.048 0.030 0.000 1.511 122 H CB -0.269 29.516 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 -0.370 176.986 177.300 0.092 0.000 0.540 123 P CA 1.793 64.969 63.100 0.128 0.000 1.034 123 P CB -0.770 30.990 31.700 0.101 0.000 1.904 124 E N -2.156 118.092 120.200 0.081 0.000 1.769 124 E HA -0.006 4.344 4.350 -0.000 0.000 0.172 124 E C 0.873 177.474 176.600 0.002 0.000 0.799 124 E CA -0.492 55.928 56.400 0.034 0.000 1.207 124 E CB -0.250 29.470 29.700 0.033 0.000 3.012 124 E HN 0.215 nan 8.360 nan 0.000 0.607 125 R N 1.089 121.617 120.500 0.047 0.000 2.508 125 R HA 0.401 4.741 4.340 -0.000 0.000 0.300 125 R C -0.012 176.386 176.300 0.164 0.000 0.970 125 R CA 0.363 56.486 56.100 0.038 0.000 1.102 125 R CB 1.600 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 -1.102 118.901 119.914 0.148 0.000 3.870 126 V HA 0.388 4.508 4.120 -0.000 0.000 0.310 126 V C 0.708 176.856 176.094 0.090 0.000 1.501 126 V CA -0.138 62.264 62.300 0.169 0.000 0.934 126 V CB 0.987 32.882 31.823 0.120 0.000 1.140 126 V HN 0.241 nan 8.190 nan 0.000 0.476 127 I N -0.474 120.135 120.570 0.066 0.000 4.856 127 I HA -0.373 3.797 4.170 -0.000 0.000 0.039 127 I C 2.241 178.384 176.117 0.044 0.000 0.634 127 I CA 2.163 63.494 61.300 0.053 0.000 0.417 127 I CB -1.434 36.591 38.000 0.042 0.000 0.446 127 I HN 1.008 nan 8.210 nan 0.000 0.151 128 E N 2.660 122.849 120.200 -0.018 0.000 2.187 128 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 128 E C 0.849 177.398 176.600 -0.086 0.000 1.004 128 E CA 2.164 58.512 56.400 -0.087 0.000 0.813 128 E CB -0.712 28.871 29.700 -0.195 0.000 0.736 128 E HN 0.713 nan 8.360 nan 0.000 0.468 129 H N 0.442 119.520 119.070 0.013 0.000 3.195 129 H HA 0.395 4.951 4.556 -0.000 0.000 0.241 129 H C 0.278 175.711 175.328 0.176 0.000 1.823 129 H CA 0.706 56.757 56.048 0.005 0.000 1.466 129 H CB 0.368 30.023 29.762 -0.177 0.000 1.819 129 H HN 0.372 nan 8.280 nan 0.000 0.575 130 A N 2.081 125.147 122.820 0.410 0.000 2.701 130 A HA 0.044 4.364 4.320 -0.000 0.000 0.241 130 A C 1.219 178.925 177.584 0.203 0.000 1.231 130 A CA -0.108 52.177 52.037 0.412 0.000 1.003 130 A CB 0.439 19.547 19.000 0.179 0.000 1.281 130 A HN 0.361 nan 8.150 nan 0.000 0.600 131 V N 1.163 121.211 119.914 0.224 0.000 3.421 131 V HA 0.225 4.345 4.120 -0.000 0.000 0.316 131 V C 0.561 176.740 176.094 0.143 0.000 1.347 131 V CA 0.323 62.678 62.300 0.091 0.000 1.183 131 V CB -1.061 30.792 31.823 0.051 0.000 1.092 131 V HN 0.576 nan 8.190 nan 0.000 0.433 132 F N -0.307 119.655 119.950 0.020 0.000 2.843 132 F HA 0.719 5.246 4.527 -0.000 0.000 0.290 132 F C 1.076 176.871 175.800 -0.009 0.000 1.221 132 F CA -0.479 57.531 58.000 0.017 0.000 1.413 132 F CB -0.519 38.497 39.000 0.026 0.000 1.019 132 F HN -0.016 nan 8.300 nan 0.000 0.512 133 G N 0.132 108.796 108.800 -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 -0.223 174.596 174.900 -0.134 0.000 1.215 133 G CA -0.265 44.680 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 0.681 5.161 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 -0.197 55.066 55.300 -0.062 0.000 0.890 134 M CB 1.532 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 2.594 123.798 121.223 -0.032 0.000 2.614 135 L HA 0.475 4.815 4.340 -0.000 0.000 0.264 135 L C -1.924 174.931 176.870 -0.024 0.000 0.940 135 L CA -0.979 53.846 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 -0.387 176.903 177.300 -0.017 0.000 1.166 136 P CA 0.582 63.670 63.100 -0.019 0.000 0.760 136 P CB -0.109 31.583 31.700 -0.014 0.000 0.815 137 K N -1.824 118.565 120.400 -0.017 0.000 6.984 137 K HA -0.018 4.302 4.320 -0.000 0.000 0.664 137 K C 0.509 177.102 176.600 -0.012 0.000 2.558 137 K CA 0.289 56.567 56.287 -0.015 0.000 1.934 137 K CB -1.151 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 2.681 111.475 108.800 -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 0.169 175.065 174.900 -0.006 0.000 1.212 138 G CA 0.217 45.312 45.100 -0.007 0.000 0.968 138 G HN 0.682 nan 8.290 nan 0.000 0.576 139 R N -0.047 120.447 120.500 -0.009 0.000 2.088 139 R HA 0.087 4.426 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 1.871 57.962 56.100 -0.015 0.000 1.057 139 R CB -1.413 28.877 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 1.593 177.537 176.000 -0.092 0.000 0.650 140 Q CA 2.457 58.227 55.803 -0.054 0.000 1.012 140 Q CB -2.032 26.687 28.738 -0.032 0.000 1.669 140 Q HN 0.718 nan 8.270 nan 0.000 1.079 141 G N 0.770 109.528 108.800 -0.071 0.000 2.498 141 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 141 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 141 G C 1.103 175.921 174.900 -0.135 0.000 1.119 141 G CA 0.630 45.678 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 0.461 4.801 4.340 -0.000 0.000 0.258 142 R C 0.797 176.890 176.300 -0.345 0.000 1.661 142 R CA 0.502 56.576 56.100 -0.043 0.000 1.424 142 R CB -0.399 29.940 30.300 0.066 0.000 1.308 142 R HN 0.292 nan 8.270 nan 0.000 0.634 143 A N -0.718 121.631 122.820 -0.785 0.000 2.233 143 A HA 0.082 4.402 4.320 -0.000 0.000 0.163 143 A C 1.099 178.288 177.584 -0.657 0.000 1.845 143 A CA -0.311 51.279 52.037 -0.745 0.000 1.390 143 A CB 0.115 18.951 19.000 -0.272 0.000 1.601 143 A HN 0.188 nan 8.150 nan 0.000 0.398 144 M N 2.051 121.366 119.600 -0.474 0.000 2.686 144 M HA 0.050 4.530 4.480 -0.000 0.000 0.246 144 M C 0.579 176.748 176.300 -0.219 0.000 1.096 144 M CA 0.692 55.832 55.300 -0.267 0.000 1.076 144 M CB -1.675 30.831 32.600 -0.155 0.000 1.504 144 M HN 0.681 nan 8.290 nan 0.000 0.524 145 H N -0.407 118.612 119.070 -0.085 0.000 2.983 145 H HA 0.374 4.930 4.556 -0.000 0.000 0.222 145 H C 0.976 176.226 175.328 -0.130 0.000 1.828 145 H CA 0.280 56.267 56.048 -0.101 0.000 1.309 145 H CB -1.034 28.689 29.762 -0.065 0.000 1.644 145 H HN 0.280 nan 8.280 nan 0.000 0.561 146 T N -2.754 111.776 114.554 -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 0.091 68.870 68.868 -0.148 0.000 1.186 146 T HN 0.264 nan 8.240 nan 0.000 0.485 147 R N 1.760 122.110 120.500 -0.250 0.000 2.152 147 R HA 0.289 4.629 4.340 -0.000 0.000 0.232 147 R C 2.051 178.253 176.300 -0.164 0.000 1.117 147 R CA 0.938 56.871 56.100 -0.278 0.000 0.981 147 R CB -1.180 28.968 30.300 -0.252 0.000 0.870 147 R HN 0.431 nan 8.270 nan 0.000 0.451 148 L N 0.194 121.324 121.223 -0.156 0.000 1.882 148 L HA -0.102 4.238 4.340 -0.000 0.000 0.222 148 L C 0.645 177.353 176.870 -0.270 0.000 1.095 148 L CA 0.619 55.359 54.840 -0.167 0.000 0.794 148 L CB -0.484 41.465 42.059 -0.183 0.000 0.886 148 L HN 0.087 nan 8.230 nan 0.000 0.429 149 K N 0.045 120.243 120.400 -0.336 0.000 4.868 149 K HA -0.156 4.164 4.320 -0.000 0.000 0.314 149 K C 0.119 176.144 176.600 -0.958 0.000 0.932 149 K CA 0.627 56.597 56.287 -0.528 0.000 0.998 149 K CB -1.304 30.919 32.500 -0.463 0.000 1.704 149 K HN 0.463 nan 8.250 nan 0.000 0.426 150 V N -0.552 119.022 119.914 -0.566 0.000 0.691 150 V HA -0.376 3.744 4.120 -0.000 0.000 0.092 150 V C 0.210 176.064 176.094 -0.400 0.000 0.774 150 V CA 1.084 63.125 62.300 -0.431 0.000 3.098 150 V CB -1.499 30.147 31.823 -0.295 0.000 0.184 150 V HN 1.497 nan 8.190 nan 0.000 0.074 151 Y N -1.416 118.881 120.300 -0.005 0.000 2.688 151 Y HA 0.357 4.907 4.550 -0.000 0.000 0.027 151 Y C 0.304 176.216 175.900 0.019 0.000 1.920 151 Y CA 0.463 58.572 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 2.337 nan 8.280 nan 0.000 0.277 152 A N 1.227 124.160 122.820 0.188 0.000 2.455 152 A HA 0.635 4.955 4.320 -0.000 0.000 0.233 152 A C 1.196 178.831 177.584 0.085 0.000 0.968 152 A CA 0.211 52.314 52.037 0.111 0.000 1.189 152 A CB -0.161 18.888 19.000 0.082 0.000 1.175 152 A HN 1.497 nan 8.150 nan 0.000 0.451 153 G N -0.527 108.328 108.800 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 0.616 45.751 45.100 0.058 0.000 0.771 153 G HN 0.624 nan 8.290 nan 0.000 0.544 154 E N 0.581 120.802 120.200 0.036 0.000 2.484 154 E HA -0.184 4.166 4.350 -0.000 0.000 0.181 154 E C -0.263 176.357 176.600 0.034 0.000 1.458 154 E CA 0.233 56.643 56.400 0.018 0.000 0.667 154 E CB -1.862 27.830 29.700 -0.014 0.000 1.125 154 E HN 0.287 nan 8.360 nan 0.000 0.384 155 T N 0.702 115.288 114.554 0.053 0.000 1.466 155 T HA -0.219 4.131 4.350 -0.000 0.000 0.655 155 T C -0.506 174.331 174.700 0.229 0.000 0.958 155 T CA 1.823 63.967 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 0.611 nan 8.240 nan 0.000 0.368 156 H N 1.485 120.559 119.070 0.006 0.000 2.894 156 H HA 0.400 4.956 4.556 0.000 0.000 0.282 156 H C -2.566 172.784 175.328 0.036 0.000 1.448 156 H CA -0.880 55.179 56.048 0.018 0.000 1.158 156 H CB 0.536 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 -0.676 176.656 177.300 0.054 0.000 0.517 157 P CA 1.138 64.277 63.100 0.065 0.000 1.035 157 P CB -0.707 31.048 31.700 0.091 0.000 1.908 158 H N -0.659 118.376 119.070 -0.059 0.000 2.505 158 H HA 0.352 4.908 4.556 -0.000 0.000 0.286 158 H C 1.581 176.875 175.328 -0.056 0.000 1.072 158 H CA 0.777 56.772 56.048 -0.087 0.000 1.141 158 H CB 0.382 30.103 29.762 -0.067 0.000 1.550 158 H HN 0.106 nan 8.280 nan 0.000 0.547 159 S N -0.983 114.681 115.700 -0.059 0.000 2.527 159 S HA 0.091 4.561 4.470 -0.000 0.000 0.222 159 S C 2.216 176.773 174.600 -0.073 0.000 0.985 159 S CA 0.625 58.791 58.200 -0.057 0.000 0.921 159 S CB -0.241 62.952 63.200 -0.011 0.000 0.772 159 S HN 0.600 nan 8.310 nan 0.000 0.529 160 A N 0.011 122.774 122.820 -0.095 0.000 1.933 160 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 160 A C 1.076 178.624 177.584 -0.059 0.000 1.175 160 A CA 1.181 53.205 52.037 -0.022 0.000 0.628 160 A CB -0.157 18.846 19.000 0.005 0.000 0.814 160 A HN 0.538 nan 8.150 nan 0.000 0.444 161 Q N -2.649 117.010 119.800 -0.234 0.000 2.364 161 Q HA 0.459 4.799 4.340 -0.000 0.000 0.251 161 Q C -0.335 175.349 176.000 -0.527 0.000 0.927 161 Q CA -0.305 55.377 55.803 -0.202 0.000 0.924 161 Q CB 1.388 30.102 28.738 -0.041 0.000 1.419 161 Q HN 0.094 nan 8.270 nan 0.000 0.427 162 K N 3.165 123.399 120.400 -0.277 0.000 2.099 162 K HA 0.264 4.584 4.320 -0.000 0.000 0.203 162 K C -1.326 175.301 176.600 0.044 0.000 1.047 162 K CA 0.704 56.889 56.287 -0.170 0.000 0.963 162 K CB -0.850 31.633 32.500 -0.028 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 1.267 64.406 63.100 0.065 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 0.305 4.645 4.340 -0.000 0.000 0.264 164 Q C -0.612 175.531 176.000 0.238 0.000 1.035 164 Q CA 0.389 56.344 55.803 0.253 0.000 0.908 164 Q CB 0.239 29.283 28.738 0.511 0.000 1.280 164 Q HN 0.185 nan 8.270 nan 0.000 0.455 165 V N 1.581 121.577 119.914 0.136 0.000 4.682 165 V HA 0.179 4.299 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 -0.474 61.861 62.300 0.058 0.000 2.718 165 V CB 0.055 31.867 31.823 -0.018 0.000 0.661 165 V HN 0.679 nan 8.190 nan 0.000 0.548 166 L N 0.818 122.081 121.223 0.067 0.000 2.477 166 L HA 0.511 4.851 4.340 -0.000 0.000 0.220 166 L C 1.497 178.391 176.870 0.040 0.000 1.106 166 L CA 1.511 56.375 54.840 0.040 0.000 0.851 166 L CB -0.475 41.605 42.059 0.035 0.000 0.994 166 L HN 0.681 nan 8.230 nan 0.000 0.462 167 K N -0.688 119.743 120.400 0.051 0.000 2.081 167 K HA -0.293 4.027 4.320 -0.000 0.000 0.150 167 K C 0.317 176.946 176.600 0.048 0.000 0.905 167 K CA 2.005 58.318 56.287 0.043 0.000 0.333 167 K CB -2.181 30.334 32.500 0.024 0.000 0.733 167 K HN 0.215 nan 8.250 nan 0.000 0.766 168 T N 0.309 114.886 114.554 0.038 0.000 1.884 168 T HA -0.102 4.248 4.350 -0.000 0.000 0.603 168 T C -0.345 174.379 174.700 0.040 0.000 0.914 168 T CA 0.824 62.948 62.100 0.040 0.000 3.205 168 T CB -0.615 68.283 68.868 0.050 0.000 1.886 168 T HN 0.501 nan 8.240 nan 0.000 0.439 169 Q N 3.487 123.307 119.800 0.033 0.000 2.394 169 Q HA 0.284 4.624 4.340 -0.000 0.000 0.303 169 Q C -1.722 174.299 176.000 0.034 0.000 1.117 169 Q CA -0.174 55.647 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 0.482 nan 8.270 nan 0.000 0.429 170 P HA 0.191 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 -0.531 62.588 63.100 0.032 0.000 0.818 170 P CB 0.957 32.676 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