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 1vp0_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 1.577 121.998 120.400 0.035 0.000 2.402 30 K HA -0.288 4.032 4.320 0.000 0.000 0.294 30 K C 0.324 176.963 176.600 0.065 0.000 1.526 30 K CA 1.684 58.001 56.287 0.049 0.000 0.866 30 K CB -1.891 30.638 32.500 0.049 0.000 0.934 30 K HN 0.741 nan 8.250 nan 0.000 0.920 31 T N -2.842 111.760 114.554 0.080 0.000 2.910 31 T HA 0.644 4.994 4.350 0.000 0.000 0.279 31 T C -0.532 174.266 174.700 0.164 0.000 0.989 31 T CA -0.240 61.922 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 0.789 nan 8.240 nan 0.000 0.562 32 Y N -0.486 119.813 120.300 -0.002 0.000 2.558 32 Y HA 0.592 5.142 4.550 0.000 0.000 0.333 32 Y C -1.880 174.008 175.900 -0.020 0.000 1.125 32 Y CA -1.657 56.438 58.100 -0.007 0.000 1.039 32 Y CB 1.378 39.833 38.460 -0.009 0.000 1.331 32 Y HN 0.848 nan 8.280 nan 0.000 0.456 33 I N 8.430 128.564 120.570 -0.727 0.000 2.325 33 I HA 0.460 4.630 4.170 0.000 0.000 0.291 33 I C -1.860 173.677 176.117 -0.967 0.000 1.019 33 I CA -2.848 58.085 61.300 -0.612 0.000 1.302 33 I CB 1.495 39.270 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 -0.418 176.789 177.300 -0.155 0.000 1.151 34 P CA 0.620 63.609 63.100 -0.185 0.000 0.787 34 P CB 0.060 31.743 31.700 -0.028 0.000 0.788 35 K N 0.609 120.903 120.400 -0.176 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 0.635 56.863 56.287 -0.098 0.000 0.777 35 K CB -2.743 29.701 32.500 -0.093 0.000 1.347 35 K HN 0.519 nan 8.250 nan 0.000 0.460 36 N N 0.328 119.026 118.700 -0.005 0.000 2.385 36 N HA -0.195 4.545 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 1.792 54.874 53.050 0.053 0.000 0.633 36 N CB -0.258 38.273 38.487 0.073 0.000 0.927 36 N HN 0.695 nan 8.380 nan 0.000 0.496 37 D N 1.678 122.108 120.400 0.050 0.000 2.020 37 D HA 0.029 4.669 4.640 0.000 0.000 0.321 37 D C -0.697 175.617 176.300 0.023 0.000 1.334 37 D CA 0.091 54.116 54.000 0.042 0.000 1.243 37 D CB -0.194 40.639 40.800 0.056 0.000 2.339 37 D HN 0.397 nan 8.370 nan 0.000 0.357 38 E N 1.383 121.594 120.200 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 0.035 56.429 56.400 -0.010 0.000 0.760 38 E CB 0.520 30.221 29.700 0.002 0.000 1.133 38 E HN 0.222 nan 8.360 nan 0.000 0.420 39 Q N 2.839 122.611 119.800 -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 54.842 55.803 -0.034 0.000 0.813 39 Q CB 1.985 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 1.415 119.943 118.700 -0.285 0.000 2.658 40 N HA 0.062 4.802 4.740 0.000 0.000 0.238 40 N C -1.594 173.713 175.510 -0.338 0.000 1.495 40 N CA -0.180 52.579 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 0.580 nan 8.380 nan 0.000 0.531 41 W N 0.922 122.247 121.300 0.043 0.000 2.073 41 W HA 0.417 5.077 4.660 0.000 0.000 0.358 41 W C -0.299 176.248 176.519 0.046 0.000 1.321 41 W CA -0.402 56.982 57.345 0.065 0.000 1.317 41 W CB -0.127 29.412 29.460 0.131 0.000 1.226 41 W HN -0.120 nan 8.180 nan 0.000 0.622 42 V N 2.611 122.713 119.914 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 60.983 62.300 0.200 0.000 0.848 42 V CB 0.916 32.800 31.823 0.102 0.000 0.998 42 V HN 0.586 nan 8.190 nan 0.000 0.424 43 V N 5.976 126.036 119.914 0.244 0.000 2.644 43 V HA -0.072 4.048 4.120 0.000 0.000 0.303 43 V C 0.821 176.994 176.094 0.132 0.000 1.058 43 V CA 0.441 62.860 62.300 0.199 0.000 1.228 43 V CB 0.407 32.326 31.823 0.161 0.000 0.861 43 V HN 0.646 nan 8.190 nan 0.000 0.484 44 V N 5.125 125.112 119.914 0.122 0.000 3.287 44 V HA 0.046 4.166 4.120 0.000 0.000 0.306 44 V C 0.900 177.039 176.094 0.074 0.000 1.103 44 V CA 0.189 62.543 62.300 0.090 0.000 1.159 44 V CB 0.626 32.501 31.823 0.086 0.000 1.036 44 V HN 0.986 nan 8.190 nan 0.000 0.487 45 D N 0.855 121.291 120.400 0.059 0.000 2.652 45 D HA 0.354 4.994 4.640 0.000 0.000 0.261 45 D C 1.441 177.767 176.300 0.045 0.000 1.024 45 D CA 1.153 55.181 54.000 0.047 0.000 0.958 45 D CB -0.268 40.556 40.800 0.040 0.000 1.113 45 D HN 0.919 nan 8.370 nan 0.000 0.471 46 A N -0.048 122.799 122.820 0.045 0.000 2.847 46 A HA -0.226 4.094 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 0.906 52.969 52.037 0.043 0.000 0.866 46 A CB -2.418 16.614 19.000 0.053 0.000 1.057 46 A HN 0.165 nan 8.150 nan 0.000 0.673 47 S N 0.178 115.896 115.700 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 -0.663 62.552 63.200 0.024 0.000 1.243 47 S HN 2.350 nan 8.310 nan 0.000 0.467 48 G N 0.670 109.484 108.800 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 -0.383 174.531 174.900 0.024 0.000 1.148 48 G CA -0.771 44.343 45.100 0.022 0.000 1.200 48 G HN 0.453 nan 8.290 nan 0.000 0.519 49 V N 4.206 124.135 119.914 0.026 0.000 2.928 49 V HA 0.519 4.639 4.120 0.000 0.000 0.307 49 V C -0.673 175.435 176.094 0.023 0.000 1.105 49 V CA 0.582 62.898 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 0.871 nan 8.190 nan 0.000 0.499 50 P HA 0.408 nan 4.420 nan 0.000 0.310 50 P C -1.451 175.859 177.300 0.017 0.000 1.259 50 P CA -0.696 62.415 63.100 0.018 0.000 0.928 50 P CB 2.050 33.760 31.700 0.017 0.000 1.372 51 L N 0.243 121.474 121.223 0.014 0.000 2.732 51 L HA 0.463 4.803 4.340 0.000 0.000 0.246 51 L C 0.492 177.367 176.870 0.008 0.000 1.407 51 L CA 0.464 55.312 54.840 0.012 0.000 0.861 51 L CB -0.362 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 1.042 109.845 108.800 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 0.680 175.579 174.900 -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 3.130 53 R HA 0.480 4.820 4.340 0.000 0.000 0.348 53 R C 0.755 177.059 176.300 0.006 0.000 1.241 53 R CA -0.324 55.777 56.100 0.002 0.000 1.141 53 R CB 0.533 30.836 30.300 0.005 0.000 1.453 53 R HN 0.294 nan 8.270 nan 0.000 0.590 54 L N -0.081 121.146 121.223 0.007 0.000 2.546 54 L HA 0.327 4.667 4.340 0.000 0.000 0.185 54 L C 1.434 178.311 176.870 0.011 0.000 1.247 54 L CA 1.333 56.181 54.840 0.013 0.000 0.848 54 L CB -0.646 41.424 42.059 0.018 0.000 1.133 54 L HN 0.241 nan 8.230 nan 0.000 0.504 55 A N -0.718 122.107 122.820 0.009 0.000 2.258 55 A HA 0.058 4.378 4.320 0.000 0.000 0.206 55 A C 1.253 178.824 177.584 -0.022 0.000 1.222 55 A CA 1.248 53.288 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 0.658 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 0.933 175.619 174.700 -0.023 0.000 0.942 56 T CA -0.287 61.795 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 1.258 178.125 176.870 -0.005 0.000 1.140 57 L CA 0.474 55.311 54.840 -0.005 0.000 0.896 57 L CB -0.805 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 -0.384 120.180 120.570 -0.009 0.000 2.493 58 I HA -0.139 4.031 4.170 0.000 0.000 0.254 58 I C 1.904 178.010 176.117 -0.018 0.000 1.160 58 I CA 0.754 62.049 61.300 -0.009 0.000 1.445 58 I CB -1.356 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 -0.288 122.514 122.820 -0.030 0.000 3.176 59 A HA 0.311 4.631 4.320 0.000 0.000 0.182 59 A C 1.483 179.040 177.584 -0.045 0.000 2.036 59 A CA 0.647 52.656 52.037 -0.047 0.000 0.938 59 A CB -0.416 18.548 19.000 -0.060 0.000 1.909 59 A HN 0.238 nan 8.150 nan 0.000 0.760 60 S N -2.602 113.059 115.700 -0.065 0.000 3.587 60 S HA -0.229 4.241 4.470 0.000 0.000 0.337 60 S C 0.745 175.305 174.600 -0.065 0.000 1.119 60 S CA 2.285 60.450 58.200 -0.059 0.000 0.976 60 S CB -0.705 62.479 63.200 -0.025 0.000 0.922 60 S HN 1.596 nan 8.310 nan 0.000 0.503 61 R N -0.689 119.765 120.500 -0.076 0.000 4.290 61 R HA 0.228 4.568 4.340 0.000 0.000 0.036 61 R C 1.078 177.388 176.300 0.017 0.000 0.800 61 R CA 0.792 56.885 56.100 -0.012 0.000 2.409 61 R CB -1.359 28.968 30.300 0.045 0.000 1.201 61 R HN 0.405 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 -0.121 4.049 4.170 0.000 0.000 0.243 62 I C 2.103 178.217 176.117 -0.004 0.000 1.080 62 I CA 1.932 63.259 61.300 0.046 0.000 1.339 62 I CB -0.264 37.738 38.000 0.003 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 -0.147 0.000 2.119 63 R HA 0.119 4.459 4.340 0.000 0.000 0.222 63 R C 0.369 176.249 176.300 -0.701 0.000 1.088 63 R CA 1.065 57.019 56.100 -0.242 0.000 0.984 63 R CB -0.167 30.027 30.300 -0.176 0.000 0.884 63 R HN 0.548 nan 8.270 nan 0.000 0.447 64 G N 1.319 109.550 108.800 -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 -1.664 0.000 0.654 64 G HN 0.048 nan 8.290 nan 0.000 0.432 65 K N 1.426 121.623 120.400 -0.337 0.000 2.285 65 K HA 0.506 4.826 4.320 0.000 0.000 0.286 65 K C 1.329 177.919 176.600 -0.017 0.000 1.072 65 K CA -0.165 56.029 56.287 -0.156 0.000 0.913 65 K CB 0.042 32.407 32.500 -0.225 0.000 1.067 65 K HN 0.718 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 -0.606 174.783 175.328 0.101 0.000 0.591 66 H CA 0.918 57.003 56.048 0.061 0.000 1.165 66 H CB -0.531 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 -0.051 120.628 120.500 0.299 0.000 2.532 67 R HA -0.109 4.231 4.340 0.000 0.000 0.317 67 R C -2.122 174.386 176.300 0.347 0.000 1.026 67 R CA 0.720 57.080 56.100 0.433 0.000 0.846 67 R CB -0.853 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 -0.018 nan 4.420 nan 0.000 0.222 68 P C 0.290 177.652 177.300 0.103 0.000 1.153 68 P CA 1.187 64.373 63.100 0.144 0.000 0.798 68 P CB 0.449 32.194 31.700 0.075 0.000 0.796 69 D N -2.424 118.039 120.400 0.104 0.000 4.482 69 D HA 0.031 4.671 4.640 0.000 0.000 0.178 69 D C -1.000 175.338 176.300 0.063 0.000 1.148 69 D CA -0.495 53.555 54.000 0.084 0.000 0.765 69 D CB -1.303 39.531 40.800 0.056 0.000 1.544 69 D HN -0.194 nan 8.370 nan 0.000 0.738 70 F N 1.647 121.625 119.950 0.047 0.000 2.506 70 F HA 0.073 4.600 4.527 0.000 0.000 0.387 70 F C 1.227 177.044 175.800 0.027 0.000 1.053 70 F CA 1.027 59.048 58.000 0.035 0.000 1.083 70 F CB 0.400 39.419 39.000 0.031 0.000 1.010 70 F HN -0.149 nan 8.300 nan 0.000 0.551 71 T N 7.041 121.654 114.554 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 0.870 69.736 68.868 -0.003 0.000 0.905 71 T HN 0.277 nan 8.240 nan 0.000 0.502 72 P HA 0.107 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 -2.680 116.036 118.700 0.028 0.000 2.255 73 N HA -0.262 4.478 4.740 0.000 0.000 0.167 73 N C 0.278 175.793 175.510 0.009 0.000 0.511 73 N CA 1.905 54.963 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 1.249 120.849 119.600 0.000 0.000 2.150 74 M HA 0.254 4.734 4.480 0.000 0.000 0.278 74 M C 0.519 176.819 176.300 -0.000 0.000 1.213 74 M CA -0.243 55.051 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 0.980 121.543 120.570 -0.012 0.000 3.060 75 I HA 0.364 4.534 4.170 0.000 0.000 0.285 75 I C -0.891 175.234 176.117 0.012 0.000 1.190 75 I CA -0.357 60.941 61.300 -0.003 0.000 1.363 75 I CB 0.592 38.571 38.000 -0.035 0.000 1.396 75 I HN 0.754 nan 8.210 nan 0.000 0.607 76 Q N 2.770 122.603 119.800 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 0.171 56.014 55.803 0.066 0.000 1.065 76 Q CB 0.568 29.335 28.738 0.048 0.000 1.594 76 Q HN 1.208 nan 8.270 nan 0.000 0.503 77 G N 1.273 110.141 108.800 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 -1.160 173.842 174.900 0.170 0.000 1.172 77 G CA -0.269 44.928 45.100 0.161 0.000 0.844 77 G HN 0.426 nan 8.290 nan 0.000 0.619 78 D N -2.001 118.478 120.400 0.131 0.000 2.710 78 D HA 0.247 4.887 4.640 0.000 0.000 0.276 78 D C -1.279 174.982 176.300 -0.066 0.000 1.267 78 D CA -0.566 53.562 54.000 0.214 0.000 0.772 78 D CB 1.243 42.363 40.800 0.534 0.000 1.299 78 D HN 0.089 nan 8.370 nan 0.000 0.421 79 F N 1.073 120.536 119.950 -0.813 0.000 2.574 79 F HA 0.098 4.625 4.527 0.000 0.000 0.332 79 F C 0.962 176.513 175.800 -0.416 0.000 1.289 79 F CA -0.186 57.249 58.000 -0.942 0.000 1.029 79 F CB -0.345 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 4.867 124.726 119.914 -0.092 0.000 2.324 80 V HA -0.047 4.073 4.120 0.000 0.000 0.244 80 V C 0.456 176.579 176.094 0.049 0.000 1.144 80 V CA -0.316 61.994 62.300 0.017 0.000 1.158 80 V CB -0.533 31.283 31.823 -0.011 0.000 1.254 80 V HN 0.331 nan 8.190 nan 0.000 0.492 81 V N 6.466 126.447 119.914 0.112 0.000 2.180 81 V HA 0.028 4.148 4.120 0.000 0.000 0.238 81 V C 0.689 176.866 176.094 0.137 0.000 1.337 81 V CA -0.088 62.298 62.300 0.143 0.000 1.338 81 V CB -0.033 31.906 31.823 0.193 0.000 1.431 81 V HN 0.704 nan 8.190 nan 0.000 0.498 82 V N 3.391 123.402 119.914 0.161 0.000 3.237 82 V HA 0.378 4.498 4.120 0.000 0.000 0.305 82 V C 0.622 176.814 176.094 0.164 0.000 1.096 82 V CA 0.029 62.423 62.300 0.157 0.000 1.130 82 V CB 0.834 32.752 31.823 0.159 0.000 1.048 82 V HN 0.366 nan 8.190 nan 0.000 0.484 83 I N 1.145 121.791 120.570 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 0.115 0.000 0.672 83 I CA -0.290 61.069 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 0.815 nan 8.210 nan 0.000 0.450 84 N N 1.785 120.533 118.700 0.079 0.000 2.081 84 N HA -0.137 4.603 4.740 0.000 0.000 0.191 84 N C 0.993 176.544 175.510 0.067 0.000 1.053 84 N CA 1.757 54.850 53.050 0.072 0.000 0.846 84 N CB 0.062 38.577 38.487 0.047 0.000 1.032 84 N HN 0.571 nan 8.380 nan 0.000 0.431 85 A N -0.328 122.524 122.820 0.054 0.000 2.715 85 A HA -0.192 4.128 4.320 0.000 0.000 0.301 85 A C 1.281 178.893 177.584 0.046 0.000 1.515 85 A CA 1.395 53.461 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 0.705 nan 8.150 nan 0.000 0.483 86 A N -1.439 121.407 122.820 0.043 0.000 2.123 86 A HA 0.133 4.453 4.320 0.000 0.000 0.214 86 A C 1.749 179.354 177.584 0.035 0.000 1.152 86 A CA 1.699 53.761 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 0.289 120.108 119.800 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 0.852 56.672 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 -0.132 119.803 119.914 0.035 0.000 2.953 88 V HA 0.125 4.245 4.120 0.000 0.000 0.304 88 V C 0.590 176.705 176.094 0.036 0.000 1.138 88 V CA 1.165 63.487 62.300 0.037 0.000 1.266 88 V CB 0.877 32.726 31.823 0.042 0.000 0.923 88 V HN 0.410 nan 8.190 nan 0.000 0.505 89 A N 4.526 127.367 122.820 0.035 0.000 2.692 89 A HA 0.518 4.838 4.320 0.000 0.000 0.175 89 A C 0.118 177.724 177.584 0.035 0.000 1.537 89 A CA 0.406 52.463 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 -0.736 120.507 121.223 0.034 0.000 5.699 90 L HA -0.194 4.146 4.340 0.000 0.000 0.276 90 L C 1.132 178.019 176.870 0.028 0.000 1.125 90 L CA 1.456 56.316 54.840 0.033 0.000 1.287 90 L CB -1.740 40.343 42.059 0.041 0.000 2.083 90 L HN 0.840 nan 8.230 nan 0.000 0.864 91 T N -2.376 112.195 114.554 0.027 0.000 2.753 91 T HA 0.543 4.893 4.350 0.000 0.000 0.309 91 T C 0.888 175.602 174.700 0.024 0.000 1.043 91 T CA -0.041 62.072 62.100 0.023 0.000 0.964 91 T CB 0.484 69.365 68.868 0.022 0.000 1.206 91 T HN 0.966 nan 8.240 nan 0.000 0.528 92 G N 0.089 108.902 108.800 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 -0.291 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 1.113 121.524 120.400 0.018 0.000 2.286 93 K HA -0.072 4.248 4.320 0.000 0.000 0.203 93 K C 1.393 178.006 176.600 0.022 0.000 1.045 93 K CA 1.071 57.368 56.287 0.018 0.000 0.935 93 K CB 0.047 32.555 32.500 0.015 0.000 0.737 93 K HN 0.464 nan 8.250 nan 0.000 0.460 94 K N 0.609 121.024 120.400 0.025 0.000 3.129 94 K HA 0.125 4.445 4.320 0.000 0.000 0.224 94 K C 0.467 177.090 176.600 0.040 0.000 1.249 94 K CA -0.122 56.184 56.287 0.031 0.000 1.177 94 K CB 0.396 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 0.856 122.104 121.223 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 1.533 56.402 54.840 0.049 0.000 0.769 95 L CB -0.225 41.858 42.059 0.040 0.000 0.931 95 L HN 0.175 nan 8.230 nan 0.000 0.455 96 D N 1.907 122.344 120.400 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 0.412 54.455 54.000 0.071 0.000 1.020 96 D CB -0.908 39.911 40.800 0.032 0.000 1.148 96 D HN 0.635 nan 8.370 nan 0.000 0.453 97 D N -0.809 119.672 120.400 0.135 0.000 2.795 97 D HA 0.414 5.054 4.640 0.000 0.000 0.206 97 D C -0.479 175.918 176.300 0.162 0.000 1.278 97 D CA -0.888 53.198 54.000 0.143 0.000 0.839 97 D CB 1.610 42.458 40.800 0.081 0.000 1.700 97 D HN -0.276 nan 8.370 nan 0.000 0.549 98 K N 0.930 121.464 120.400 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 2.320 34.751 32.500 -0.116 0.000 1.499 98 K HN 0.346 nan 8.250 nan 0.000 0.403 99 V N 4.217 124.146 119.914 0.025 0.000 2.242 99 V HA 0.049 4.169 4.120 0.000 0.000 0.242 99 V C 0.917 177.006 176.094 -0.007 0.000 1.240 99 V CA 0.387 62.718 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 2.333 122.626 120.300 -0.011 0.000 2.153 100 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 100 Y C 1.991 177.857 175.900 -0.057 0.000 1.119 100 Y CA 1.704 59.776 58.100 -0.046 0.000 1.116 100 Y CB -0.194 38.245 38.460 -0.035 0.000 1.004 100 Y HN 0.644 nan 8.280 nan 0.000 0.501 101 T N -0.939 113.702 114.554 0.146 0.000 0.541 101 T HA -0.317 4.033 4.350 0.000 0.000 0.774 101 T C 0.809 175.545 174.700 0.059 0.000 0.992 101 T CA 1.351 63.499 62.100 0.081 0.000 4.077 101 T CB -0.032 68.876 68.868 0.066 0.000 2.303 101 T HN 0.452 nan 8.240 nan 0.000 0.398 102 R N -0.559 119.978 120.500 0.061 0.000 2.700 102 R HA 0.075 4.415 4.340 0.000 0.000 0.151 102 R C -0.385 175.990 176.300 0.124 0.000 0.918 102 R CA 0.710 56.843 56.100 0.055 0.000 1.891 102 R CB -0.352 29.969 30.300 0.034 0.000 1.667 102 R HN 0.913 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 -0.326 4.224 4.550 0.000 0.000 0.046 103 Y C 0.152 176.006 175.900 -0.078 0.000 1.802 103 Y CA 1.145 59.207 58.100 -0.063 0.000 1.332 103 Y CB -0.525 37.899 38.460 -0.059 0.000 1.982 103 Y HN 0.322 nan 8.280 nan 0.000 0.272 104 T N 1.181 115.337 114.554 -0.663 0.000 3.207 104 T HA 0.477 4.827 4.350 0.000 0.000 0.277 104 T C 1.295 175.372 174.700 -1.039 0.000 0.865 104 T CA 0.435 62.195 62.100 -0.568 0.000 0.857 104 T CB 0.454 69.236 68.868 -0.143 0.000 1.240 104 T HN 2.094 nan 8.240 nan 0.000 0.618 105 G N 1.104 109.238 108.800 -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 -0.376 173.964 174.900 -0.933 0.000 0.986 105 G CA -0.006 44.448 45.100 -1.077 0.000 0.643 105 G HN 0.665 nan 8.290 nan 0.000 0.522 106 Y N 0.526 120.734 120.300 -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 -0.946 57.099 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 1.153 121.001 119.800 0.080 0.000 2.319 107 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 107 Q C 1.272 177.294 176.000 0.037 0.000 0.896 107 Q CA 0.749 56.574 55.803 0.038 0.000 0.942 107 Q CB 0.095 28.845 28.738 0.019 0.000 1.083 107 Q HN 0.961 nan 8.270 nan 0.000 0.510 108 G N 1.520 110.348 108.800 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 1.134 176.042 174.900 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 -1.225 107.585 108.800 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 0.372 175.279 174.900 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 0.535 4.875 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 54.930 54.840 0.027 0.000 0.843 110 L CB 0.388 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 0.538 120.948 120.400 0.015 0.000 3.585 111 K HA -0.141 4.179 4.320 0.000 0.000 0.275 111 K C -1.007 175.600 176.600 0.012 0.000 1.026 111 K CA 0.589 56.889 56.287 0.021 0.000 0.800 111 K CB -1.398 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 3.042 117.596 114.554 -0.001 0.000 2.751 112 T HA 0.067 4.417 4.350 0.000 0.000 0.290 112 T C 0.317 174.983 174.700 -0.057 0.000 0.919 112 T CA -0.336 61.742 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 0.185 nan 8.240 nan 0.000 0.532 113 E N 2.566 122.724 120.200 -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 -0.278 56.066 56.400 -0.093 0.000 1.658 113 E CB -0.432 29.280 29.700 0.021 0.000 1.460 113 E HN 0.503 nan 8.360 nan 0.000 0.435 114 T N 1.763 116.038 114.554 -0.466 0.000 2.822 114 T HA 0.149 4.499 4.350 0.000 0.000 0.288 114 T C 0.769 175.006 174.700 -0.771 0.000 0.991 114 T CA 0.136 61.940 62.100 -0.493 0.000 1.176 114 T CB 0.510 69.133 68.868 -0.409 0.000 0.951 114 T HN 0.316 nan 8.240 nan 0.000 0.526 115 A N 3.430 126.023 122.820 -0.377 0.000 2.482 115 A HA 0.213 4.533 4.320 0.000 0.000 0.249 115 A C 1.770 179.269 177.584 -0.143 0.000 1.114 115 A CA -0.119 51.798 52.037 -0.199 0.000 0.797 115 A CB 0.062 19.022 19.000 -0.067 0.000 1.067 115 A HN 0.862 nan 8.150 nan 0.000 0.514 116 R N -0.057 120.500 120.500 0.095 0.000 2.113 116 R HA -0.126 4.214 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 2.381 58.575 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 -0.810 119.405 120.200 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 0.558 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 1.117 178.619 177.584 -0.136 0.000 1.833 118 A CA -0.311 51.669 52.037 -0.095 0.000 1.363 118 A CB 0.149 19.078 19.000 -0.118 0.000 1.439 118 A HN 0.320 nan 8.150 nan 0.000 0.391 119 L N 2.173 123.304 121.223 -0.154 0.000 2.591 119 L HA 0.142 4.482 4.340 0.000 0.000 0.228 119 L C 0.972 177.766 176.870 -0.126 0.000 1.133 119 L CA 1.497 56.223 54.840 -0.190 0.000 0.880 119 L CB -0.478 41.474 42.059 -0.178 0.000 1.033 119 L HN 0.468 nan 8.230 nan 0.000 0.450 120 S N -0.421 115.240 115.700 -0.065 0.000 3.911 120 S HA 0.039 4.509 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 -0.105 58.084 58.200 -0.018 0.000 0.961 120 S CB -0.341 62.857 63.200 -0.002 0.000 1.582 120 S HN 0.483 nan 8.310 nan 0.000 0.458 121 K N -0.111 120.260 120.400 -0.049 0.000 2.589 121 K HA 0.212 4.532 4.320 0.000 0.000 0.218 121 K C 0.805 177.513 176.600 0.180 0.000 1.468 121 K CA -0.146 56.140 56.287 -0.003 0.000 1.002 121 K CB 0.457 32.896 32.500 -0.102 0.000 1.200 121 K HN 0.592 nan 8.250 nan 0.000 0.614 122 H N 0.240 119.324 119.070 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 -0.880 55.186 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 -0.771 30.990 31.700 0.101 0.000 1.904 124 E N -2.159 118.090 120.200 0.081 0.000 1.769 124 E HA -0.006 4.344 4.350 0.000 0.000 0.172 124 E C 0.876 177.477 176.600 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 1.091 121.619 120.500 0.047 0.000 2.508 125 R HA 0.401 4.741 4.340 0.000 0.000 0.300 125 R C -0.008 176.391 176.300 0.164 0.000 0.970 125 R CA 0.365 56.488 56.100 0.038 0.000 1.102 125 R CB 1.598 31.852 30.300 -0.077 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 0.149 0.000 3.870 126 V HA 0.388 4.508 4.120 0.000 0.000 0.310 126 V C 0.706 176.854 176.094 0.090 0.000 1.501 126 V CA -0.138 62.264 62.300 0.169 0.000 0.934 126 V CB 0.991 32.887 31.823 0.121 0.000 1.140 126 V HN 0.242 nan 8.190 nan 0.000 0.476 127 I N -0.482 120.127 120.570 0.066 0.000 4.856 127 I HA -0.372 3.798 4.170 0.000 0.000 0.039 127 I C 2.238 178.382 176.117 0.044 0.000 0.634 127 I CA 2.158 63.489 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 1.007 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 0.847 177.395 176.600 -0.086 0.000 1.004 128 E CA 2.160 58.507 56.400 -0.087 0.000 0.813 128 E CB -0.706 28.877 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 0.014 0.000 3.198 129 H HA 0.397 4.953 4.556 0.000 0.000 0.255 129 H C 0.275 175.709 175.328 0.176 0.000 1.729 129 H CA 0.701 56.752 56.048 0.005 0.000 1.495 129 H CB 0.379 30.035 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 1.220 178.926 177.584 0.203 0.000 1.231 130 A CA -0.107 52.178 52.037 0.413 0.000 1.003 130 A CB 0.440 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 1.161 121.209 119.914 0.224 0.000 3.421 131 V HA 0.225 4.345 4.120 0.000 0.000 0.316 131 V C 0.560 176.740 176.094 0.143 0.000 1.347 131 V CA 0.325 62.680 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 -0.311 119.651 119.950 0.020 0.000 2.843 132 F HA 0.719 5.246 4.527 0.000 0.000 0.290 132 F C 1.075 176.869 175.800 -0.009 0.000 1.221 132 F CA -0.476 57.534 58.000 0.017 0.000 1.413 132 F CB -0.512 38.504 39.000 0.026 0.000 1.019 132 F HN -0.016 nan 8.300 nan 0.000 0.512 133 G N 0.136 108.801 108.800 -0.226 0.000 3.155 133 G HA2 0.266 4.226 3.960 0.000 0.000 0.193 133 G HA3 0.266 4.226 3.960 0.000 0.000 0.193 133 G C -0.228 174.592 174.900 -0.134 0.000 1.215 133 G CA -0.265 44.681 45.100 -0.257 0.000 0.917 133 G HN 0.205 nan 8.290 nan 0.000 0.756 134 M N 1.645 121.191 119.600 -0.089 0.000 2.065 134 M HA 0.680 5.160 4.480 0.000 0.000 0.308 134 M C -1.429 174.849 176.300 -0.036 0.000 0.939 134 M CA -0.201 55.062 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 2.587 123.791 121.223 -0.032 0.000 2.614 135 L HA 0.476 4.816 4.340 0.000 0.000 0.264 135 L C -1.925 174.931 176.870 -0.024 0.000 0.940 135 L CA -0.979 53.847 54.840 -0.023 0.000 0.903 135 L CB 1.613 43.666 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 -0.385 176.905 177.300 -0.017 0.000 1.166 136 P CA 0.580 63.669 63.100 -0.019 0.000 0.760 136 P CB -0.108 31.584 31.700 -0.014 0.000 0.815 137 K N -1.823 118.567 120.400 -0.017 0.000 6.984 137 K HA -0.019 4.301 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 0.291 56.569 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 0.338 nan 8.250 nan 0.000 0.216 138 G N 2.682 111.476 108.800 -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 0.172 175.068 174.900 -0.006 0.000 1.212 138 G CA 0.220 45.316 45.100 -0.007 0.000 0.968 138 G HN 0.683 nan 8.290 nan 0.000 0.576 139 R N -0.048 120.447 120.500 -0.009 0.000 2.088 139 R HA 0.087 4.427 4.340 0.000 0.000 0.195 139 R C 2.485 178.765 176.300 -0.033 0.000 1.137 139 R CA 1.868 57.960 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 0.782 nan 8.270 nan 0.000 0.511 140 Q N -1.693 118.082 119.800 -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 58.229 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 0.718 nan 8.270 nan 0.000 1.079 141 G N 0.764 109.521 108.800 -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 1.103 175.922 174.900 -0.135 0.000 1.119 141 G CA 0.623 45.670 45.100 -0.087 0.000 0.766 141 G HN 0.137 nan 8.290 nan 0.000 0.552 142 R N 0.437 120.874 120.500 -0.105 0.000 3.732 142 R HA 0.459 4.799 4.340 0.000 0.000 0.258 142 R C 0.800 176.894 176.300 -0.345 0.000 1.661 142 R CA 0.503 56.577 56.100 -0.043 0.000 1.424 142 R CB -0.399 29.941 30.300 0.066 0.000 1.308 142 R HN 0.292 nan 8.270 nan 0.000 0.634 143 A N -0.732 121.617 122.820 -0.784 0.000 2.233 143 A HA 0.082 4.402 4.320 0.000 0.000 0.163 143 A C 1.099 178.289 177.584 -0.658 0.000 1.845 143 A CA -0.311 51.279 52.037 -0.745 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 2.044 121.359 119.600 -0.475 0.000 2.659 144 M HA 0.050 4.530 4.480 0.000 0.000 0.243 144 M C 0.580 176.748 176.300 -0.220 0.000 1.111 144 M CA 0.694 55.833 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 -0.405 118.614 119.070 -0.085 0.000 2.983 145 H HA 0.375 4.931 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 0.277 56.264 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 0.279 nan 8.280 nan 0.000 0.561 146 T N -2.755 111.775 114.554 -0.041 0.000 3.434 146 T HA 0.075 4.425 4.350 0.000 0.000 0.279 146 T C 1.676 176.251 174.700 -0.209 0.000 0.955 146 T CA -0.393 61.643 62.100 -0.106 0.000 1.048 146 T CB 0.092 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 1.757 122.107 120.500 -0.250 0.000 2.152 147 R HA 0.291 4.631 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 0.930 56.863 56.100 -0.278 0.000 0.981 147 R CB -1.177 28.972 30.300 -0.252 0.000 0.870 147 R HN 0.430 nan 8.270 nan 0.000 0.451 148 L N 0.195 121.325 121.223 -0.155 0.000 1.882 148 L HA -0.101 4.239 4.340 0.000 0.000 0.222 148 L C 0.643 177.352 176.870 -0.269 0.000 1.095 148 L CA 0.617 55.357 54.840 -0.167 0.000 0.794 148 L CB -0.481 41.468 42.059 -0.182 0.000 0.886 148 L HN 0.087 nan 8.230 nan 0.000 0.429 149 K N 0.041 120.240 120.400 -0.336 0.000 4.868 149 K HA -0.155 4.165 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 -1.309 30.914 32.500 -0.462 0.000 1.704 149 K HN 0.464 nan 8.250 nan 0.000 0.426 150 V N -0.571 119.003 119.914 -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 1.085 63.126 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 1.498 nan 8.190 nan 0.000 0.074 151 Y N -1.422 118.875 120.300 -0.005 0.000 2.688 151 Y HA 0.358 4.908 4.550 0.000 0.000 0.027 151 Y C 0.302 176.214 175.900 0.019 0.000 1.920 151 Y CA 0.463 58.572 58.100 0.015 0.000 1.290 151 Y CB -1.944 36.528 38.460 0.020 0.000 1.952 151 Y HN 2.338 nan 8.280 nan 0.000 0.277 152 A N 1.224 124.157 122.820 0.188 0.000 2.455 152 A HA 0.636 4.956 4.320 0.000 0.000 0.233 152 A C 1.197 178.832 177.584 0.085 0.000 0.968 152 A CA 0.209 52.313 52.037 0.111 0.000 1.189 152 A CB -0.162 18.887 19.000 0.082 0.000 1.175 152 A HN 1.495 nan 8.150 nan 0.000 0.451 153 G N -0.528 108.327 108.800 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 0.267 175.185 174.900 0.030 0.000 1.107 153 G CA 0.616 45.751 45.100 0.058 0.000 0.771 153 G HN 0.625 nan 8.290 nan 0.000 0.544 154 E N 0.579 120.801 120.200 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 0.035 0.000 1.458 154 E CA 0.230 56.641 56.400 0.018 0.000 0.667 154 E CB -1.861 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 0.713 115.298 114.554 0.053 0.000 1.466 155 T HA -0.219 4.131 4.350 0.000 0.000 0.655 155 T C -0.503 174.334 174.700 0.229 0.000 0.958 155 T CA 1.824 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 0.611 nan 8.240 nan 0.000 0.368 156 H N 1.489 120.562 119.070 0.006 0.000 2.921 156 H HA 0.400 4.956 4.556 0.000 0.000 0.287 156 H C -2.567 172.783 175.328 0.036 0.000 1.434 156 H CA -0.878 55.181 56.048 0.018 0.000 1.178 156 H CB 0.540 30.312 29.762 0.016 0.000 1.836 156 H HN 0.284 nan 8.280 nan 0.000 0.495 157 P HA -0.197 nan 4.420 nan 0.000 0.014 157 P C -0.674 176.658 177.300 0.054 0.000 0.517 157 P CA 1.138 64.277 63.100 0.065 0.000 1.035 157 P CB -0.710 31.045 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 1.582 176.876 175.328 -0.056 0.000 1.072 158 H CA 0.780 56.776 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 0.106 nan 8.280 nan 0.000 0.547 159 S N -0.981 114.684 115.700 -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 -0.072 0.000 0.985 159 S CA 0.623 58.789 58.200 -0.057 0.000 0.921 159 S CB -0.243 62.950 63.200 -0.011 0.000 0.772 159 S HN 0.601 nan 8.310 nan 0.000 0.529 160 A N 0.011 122.774 122.820 -0.094 0.000 1.933 160 A HA 0.103 4.423 4.320 0.000 0.000 0.218 160 A C 1.074 178.623 177.584 -0.058 0.000 1.175 160 A CA 1.176 53.200 52.037 -0.022 0.000 0.628 160 A CB -0.155 18.849 19.000 0.006 0.000 0.814 160 A HN 0.537 nan 8.150 nan 0.000 0.444 161 Q N -2.641 117.019 119.800 -0.233 0.000 2.364 161 Q HA 0.457 4.797 4.340 0.000 0.000 0.251 161 Q C -0.334 175.350 176.000 -0.527 0.000 0.927 161 Q CA -0.303 55.379 55.803 -0.202 0.000 0.924 161 Q CB 1.381 30.094 28.738 -0.041 0.000 1.419 161 Q HN 0.094 nan 8.270 nan 0.000 0.427 162 K N 3.166 123.400 120.400 -0.276 0.000 2.099 162 K HA 0.264 4.584 4.320 0.000 0.000 0.203 162 K C -1.324 175.303 176.600 0.044 0.000 1.047 162 K CA 0.712 56.897 56.287 -0.169 0.000 0.963 162 K CB -0.852 31.631 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 0.086 177.474 177.300 0.146 0.000 0.829 163 P CA 1.269 64.408 63.100 0.066 0.000 1.112 163 P CB -0.033 31.670 31.700 0.005 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 -0.612 175.531 176.000 0.239 0.000 1.035 164 Q CA 0.390 56.345 55.803 0.253 0.000 0.908 164 Q CB 0.237 29.282 28.738 0.512 0.000 1.280 164 Q HN 0.185 nan 8.270 nan 0.000 0.455 165 V N 1.583 121.578 119.914 0.136 0.000 4.682 165 V HA 0.179 4.299 4.120 0.000 0.000 0.552 165 V C -0.444 175.674 176.094 0.040 0.000 1.694 165 V CA -0.474 61.860 62.300 0.058 0.000 2.718 165 V CB 0.053 31.866 31.823 -0.018 0.000 0.661 165 V HN 0.679 nan 8.190 nan 0.000 0.548 166 L N 0.822 122.086 121.223 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 1.516 56.380 54.840 0.040 0.000 0.851 166 L CB -0.472 41.608 42.059 0.035 0.000 0.994 166 L HN 0.682 nan 8.230 nan 0.000 0.462 167 K N -0.684 119.747 120.400 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 -2.178 30.337 32.500 0.024 0.000 0.733 167 K HN 0.214 nan 8.250 nan 0.000 0.766 168 T N 0.301 114.878 114.554 0.038 0.000 1.884 168 T HA -0.101 4.249 4.350 0.000 0.000 0.603 168 T C -0.348 174.376 174.700 0.040 0.000 0.914 168 T CA 0.821 62.945 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 0.502 nan 8.240 nan 0.000 0.439 169 Q N 3.478 123.298 119.800 0.033 0.000 2.394 169 Q HA 0.285 4.625 4.340 0.000 0.000 0.303 169 Q C -1.723 174.297 176.000 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 0.482 nan 8.270 nan 0.000 0.429 170 P HA 0.194 nan 4.420 nan 0.000 0.300 170 P C -1.009 176.307 177.300 0.028 0.000 1.326 170 P CA -0.534 62.586 63.100 0.032 0.000 0.844 170 P CB 0.963 32.682 31.700 0.032 0.000 0.992 171 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