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 3fzb_1_G DATA FIRST_RESID 2 DATA SEQUENCE SHMKHTELRA AVLDALEKHD TGATFFDGRP XVFDEADFPA VAVYLTGAEY DATA SEQUENCE TGEELDSDTW QAELHIEVFL PAQVPDSELD AWMESRIYPV MSDIPALSDL DATA SEQUENCE ITSMVASGYD YRRDDDAGLW SSADLTYVIT YEM 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.031 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 H N 0.464 119.513 119.070 -0.034 0.000 2.457 3 H HA 0.984 5.541 4.556 0.001 0.000 0.335 3 H C -0.426 174.871 175.328 -0.053 0.000 1.115 3 H CA -0.395 55.629 56.048 -0.041 0.000 1.219 3 H CB 1.213 30.953 29.762 -0.037 0.000 1.471 3 H HN 1.730 nan 8.280 nan 0.000 0.491 4 M N 2.813 122.374 119.600 -0.065 0.000 2.393 4 M HA 0.152 4.632 4.480 0.001 0.000 0.188 4 M C -0.210 176.033 176.300 -0.094 0.000 0.847 4 M CA -0.672 54.569 55.300 -0.097 0.000 0.766 4 M CB -0.073 32.466 32.600 -0.102 0.000 2.258 4 M HN 0.499 nan 8.290 nan 0.000 0.506 5 K N 2.505 122.836 120.400 -0.116 0.000 2.066 5 K HA -0.223 4.097 4.320 0.001 0.000 0.221 5 K C 1.298 177.873 176.600 -0.041 0.000 1.056 5 K CA 2.964 59.194 56.287 -0.095 0.000 0.950 5 K CB -0.825 31.613 32.500 -0.103 0.000 0.726 5 K HN 0.994 nan 8.250 nan 0.000 0.456 6 H N -0.773 118.175 119.070 -0.203 0.000 2.422 6 H HA -0.078 4.478 4.556 0.001 0.000 0.298 6 H C 1.949 177.216 175.328 -0.102 0.000 1.098 6 H CA 1.320 57.268 56.048 -0.166 0.000 1.315 6 H CB 0.117 29.823 29.762 -0.093 0.000 1.382 6 H HN 0.289 nan 8.280 nan 0.000 0.523 7 T N 0.635 115.215 114.554 0.044 0.000 2.777 7 T HA -0.111 4.240 4.350 0.001 0.000 0.266 7 T C 1.732 176.424 174.700 -0.014 0.000 1.040 7 T CA 1.131 63.238 62.100 0.011 0.000 1.141 7 T CB -0.073 68.789 68.868 -0.009 0.000 0.868 7 T HN 0.496 nan 8.240 nan 0.000 0.444 8 E N 0.691 120.871 120.200 -0.033 0.000 2.208 8 E HA 0.039 4.389 4.350 0.001 0.000 0.193 8 E C 2.136 178.700 176.600 -0.059 0.000 0.988 8 E CA 0.479 56.852 56.400 -0.045 0.000 0.828 8 E CB -0.170 29.499 29.700 -0.051 0.000 0.763 8 E HN 0.432 nan 8.360 nan 0.000 0.478 9 L N 0.456 121.631 121.223 -0.081 0.000 2.007 9 L HA -0.122 4.218 4.340 0.001 0.000 0.205 9 L C 2.544 179.370 176.870 -0.073 0.000 1.073 9 L CA 1.173 55.946 54.840 -0.113 0.000 0.744 9 L CB -0.352 41.581 42.059 -0.209 0.000 0.898 9 L HN 0.010 nan 8.230 nan 0.000 0.435 10 R N -0.056 120.419 120.500 -0.042 0.000 2.193 10 R HA -0.121 4.219 4.340 0.001 0.000 0.229 10 R C 2.301 178.602 176.300 0.001 0.000 1.110 10 R CA 0.990 57.091 56.100 0.002 0.000 0.988 10 R CB -0.400 29.927 30.300 0.046 0.000 0.871 10 R HN 0.385 nan 8.270 nan 0.000 0.458 11 A N 1.516 124.326 122.820 -0.017 0.000 1.835 11 A HA -0.134 4.186 4.320 0.001 0.000 0.215 11 A C 2.413 179.974 177.584 -0.038 0.000 1.199 11 A CA 1.682 53.703 52.037 -0.027 0.000 0.615 11 A CB -0.890 18.091 19.000 -0.031 0.000 0.838 11 A HN 0.363 nan 8.150 nan 0.000 0.444 12 A N -0.736 122.057 122.820 -0.044 0.000 1.986 12 A HA -0.038 4.283 4.320 0.001 0.000 0.220 12 A C 2.213 179.768 177.584 -0.048 0.000 1.171 12 A CA 2.062 54.070 52.037 -0.048 0.000 0.640 12 A CB -0.900 18.068 19.000 -0.054 0.000 0.811 12 A HN 0.445 nan 8.150 nan 0.000 0.451 13 V N -0.204 119.686 119.914 -0.041 0.000 2.283 13 V HA -0.200 3.920 4.120 0.001 0.000 0.243 13 V C 2.504 178.591 176.094 -0.011 0.000 1.039 13 V CA 1.721 64.005 62.300 -0.027 0.000 1.016 13 V CB -0.824 30.993 31.823 -0.011 0.000 0.650 13 V HN 0.565 nan 8.190 nan 0.000 0.449 14 L N 0.040 121.257 121.223 -0.010 0.000 2.079 14 L HA -0.197 4.143 4.340 0.001 0.000 0.210 14 L C 2.381 179.137 176.870 -0.189 0.000 1.081 14 L CA 1.538 56.337 54.840 -0.067 0.000 0.752 14 L CB -0.749 41.288 42.059 -0.037 0.000 0.896 14 L HN 0.369 nan 8.230 nan 0.000 0.433 15 D N 0.244 120.573 120.400 -0.118 0.000 2.097 15 D HA -0.120 4.520 4.640 0.001 0.000 0.197 15 D C 2.245 178.493 176.300 -0.087 0.000 0.984 15 D CA 1.509 55.441 54.000 -0.113 0.000 0.826 15 D CB -0.017 40.740 40.800 -0.071 0.000 0.973 15 D HN 0.299 nan 8.370 nan 0.000 0.460 16 A N 0.530 123.318 122.820 -0.054 0.000 2.067 16 A HA -0.065 4.256 4.320 0.001 0.000 0.219 16 A C 2.311 179.890 177.584 -0.007 0.000 1.158 16 A CA 0.713 52.742 52.037 -0.013 0.000 0.661 16 A CB -0.463 18.521 19.000 -0.027 0.000 0.801 16 A HN 0.181 nan 8.150 nan 0.000 0.452 17 L N -1.353 119.837 121.223 -0.056 0.000 2.127 17 L HA -0.018 4.322 4.340 0.001 0.000 0.203 17 L C 3.103 179.930 176.870 -0.073 0.000 1.080 17 L CA 1.168 56.008 54.840 -0.000 0.000 0.768 17 L CB -0.687 41.489 42.059 0.196 0.000 0.924 17 L HN 0.554 nan 8.230 nan 0.000 0.444 18 E N 1.115 121.074 120.200 -0.401 0.000 2.204 18 E HA -0.198 4.153 4.350 0.001 0.000 0.194 18 E C 2.314 178.885 176.600 -0.049 0.000 0.989 18 E CA 1.512 57.702 56.400 -0.350 0.000 0.824 18 E CB -0.799 28.628 29.700 -0.454 0.000 0.756 18 E HN 0.519 nan 8.360 nan 0.000 0.477 19 K N 0.396 120.803 120.400 0.012 0.000 2.160 19 K HA -0.215 4.105 4.320 0.001 0.000 0.206 19 K C 2.042 178.682 176.600 0.066 0.000 1.047 19 K CA 1.911 58.233 56.287 0.058 0.000 0.930 19 K CB -0.897 31.665 32.500 0.103 0.000 0.720 19 K HN 0.736 nan 8.250 nan 0.000 0.450 20 H N -1.020 118.056 119.070 0.009 0.000 2.548 20 H HA 0.267 4.824 4.556 0.001 0.000 0.265 20 H C 0.859 176.217 175.328 0.050 0.000 0.969 20 H CA 0.937 57.001 56.048 0.026 0.000 1.155 20 H CB -0.248 29.533 29.762 0.033 0.000 1.394 20 H HN 0.763 nan 8.280 nan 0.000 0.570 21 D N -0.032 120.478 120.400 0.183 0.000 2.828 21 D HA -0.184 4.456 4.640 0.001 0.000 0.241 21 D C 1.236 177.663 176.300 0.213 0.000 1.142 21 D CA 0.902 55.006 54.000 0.174 0.000 0.755 21 D CB -2.589 38.269 40.800 0.097 0.000 1.014 21 D HN 0.724 nan 8.370 nan 0.000 0.420 22 T N -1.196 113.551 114.554 0.323 0.000 3.118 22 T HA 0.456 4.806 4.350 0.001 0.000 0.269 22 T C 3.185 178.048 174.700 0.271 0.000 1.166 22 T CA 2.296 64.559 62.100 0.272 0.000 1.073 22 T CB -0.513 68.633 68.868 0.463 0.000 0.884 22 T HN 2.476 nan 8.240 nan 0.000 0.550 23 G N -0.469 108.490 108.800 0.265 0.000 2.155 23 G HA2 0.152 4.113 3.960 0.001 0.000 0.257 23 G HA3 0.152 4.113 3.960 0.001 0.000 0.257 23 G C 0.340 175.401 174.900 0.268 0.000 0.983 23 G CA 0.620 45.857 45.100 0.228 0.000 0.676 23 G HN 1.569 nan 8.290 nan 0.000 0.528 24 A N -0.960 122.042 122.820 0.304 0.000 2.261 24 A HA 0.912 5.232 4.320 0.001 0.000 0.323 24 A C 0.341 177.989 177.584 0.106 0.000 1.107 24 A CA 0.437 52.560 52.037 0.145 0.000 0.883 24 A CB 1.050 20.022 19.000 -0.048 0.000 1.251 24 A HN 0.731 nan 8.150 nan 0.000 0.502 25 T N 1.243 115.795 114.554 -0.004 0.000 2.770 25 T HA 0.566 4.916 4.350 0.001 0.000 0.283 25 T C -0.890 173.816 174.700 0.010 0.000 0.988 25 T CA 0.166 62.310 62.100 0.073 0.000 0.957 25 T CB -0.039 68.885 68.868 0.094 0.000 0.930 25 T HN 0.308 nan 8.240 nan 0.000 0.443 26 F N 2.164 122.125 119.950 0.018 0.000 2.403 26 F HA 0.726 5.253 4.527 0.001 0.000 0.326 26 F C -0.135 175.571 175.800 -0.157 0.000 1.081 26 F CA -1.282 56.772 58.000 0.090 0.000 1.041 26 F CB 0.921 39.963 39.000 0.071 0.000 1.234 26 F HN 0.420 nan 8.300 nan 0.000 0.503 27 F N 0.072 120.155 119.950 0.221 0.000 2.569 27 F HA 0.245 4.773 4.527 0.001 0.000 0.312 27 F C -0.492 175.385 175.800 0.129 0.000 1.109 27 F CA -1.339 56.722 58.000 0.102 0.000 0.919 27 F CB 1.580 40.578 39.000 -0.003 0.000 1.211 27 F HN 0.263 nan 8.300 nan 0.000 0.446 28 D N 2.044 122.577 120.400 0.221 0.000 2.524 28 D HA 0.526 5.166 4.640 0.001 0.000 0.222 28 D C 0.209 176.605 176.300 0.161 0.000 1.142 28 D CA 0.713 54.811 54.000 0.164 0.000 0.973 28 D CB -0.004 40.846 40.800 0.083 0.000 1.025 28 D HN 0.895 nan 8.370 nan 0.000 0.519 29 G N 2.189 111.116 108.800 0.212 0.000 2.371 29 G HA2 -0.082 3.878 3.960 0.001 0.000 0.663 29 G HA3 -0.082 3.878 3.960 0.001 0.000 0.663 29 G C -1.035 173.878 174.900 0.022 0.000 1.311 29 G CA -1.156 44.031 45.100 0.146 0.000 0.985 29 G HN 0.492 nan 8.290 nan 0.000 0.566 30 R N 1.339 121.657 120.500 -0.303 0.000 2.207 30 R HA 0.569 4.909 4.340 0.001 0.000 0.334 30 R C -1.069 174.981 176.300 -0.415 0.000 1.013 30 R CA -1.127 54.654 56.100 -0.531 0.000 0.858 30 R CB 0.603 30.248 30.300 -1.091 0.000 1.094 30 R HN 0.604 nan 8.270 nan 0.000 0.457 34 F N 2.203 122.006 119.950 -0.245 0.000 2.598 34 F HA 0.831 5.359 4.527 0.001 0.000 0.327 34 F C 0.067 175.707 175.800 -0.267 0.000 1.057 34 F CA -0.907 56.877 58.000 -0.361 0.000 0.957 34 F CB 2.126 40.731 39.000 -0.659 0.000 1.278 34 F HN 0.548 nan 8.300 nan 0.000 0.484 35 D N 0.806 121.158 120.400 -0.079 0.000 2.303 35 D HA 0.301 4.941 4.640 0.001 0.000 0.236 35 D C 1.069 177.235 176.300 -0.223 0.000 1.068 35 D CA 0.184 54.128 54.000 -0.094 0.000 0.830 35 D CB 1.713 42.481 40.800 -0.053 0.000 1.109 35 D HN 0.794 nan 8.370 nan 0.000 0.496 36 E N 2.329 122.456 120.200 -0.121 0.000 2.200 36 E HA -0.317 4.033 4.350 0.001 0.000 0.211 36 E C 1.820 178.371 176.600 -0.081 0.000 1.048 36 E CA 2.286 58.657 56.400 -0.049 0.000 0.851 36 E CB -0.649 29.102 29.700 0.086 0.000 0.747 36 E HN 0.589 nan 8.360 nan 0.000 0.462 37 A N 0.809 123.596 122.820 -0.055 0.000 2.125 37 A HA -0.128 4.192 4.320 0.001 0.000 0.219 37 A C 1.914 179.475 177.584 -0.039 0.000 1.156 37 A CA 1.644 53.671 52.037 -0.016 0.000 0.671 37 A CB -0.206 18.793 19.000 -0.002 0.000 0.794 37 A HN 0.524 nan 8.150 nan 0.000 0.459 38 D N -0.588 119.722 120.400 -0.150 0.000 2.149 38 D HA -0.004 4.636 4.640 0.001 0.000 0.201 38 D C 0.016 176.265 176.300 -0.085 0.000 0.972 38 D CA 0.400 54.343 54.000 -0.095 0.000 0.835 38 D CB -0.271 40.516 40.800 -0.022 0.000 0.966 38 D HN 0.379 nan 8.370 nan 0.000 0.476 39 F N 1.578 121.518 119.950 -0.017 0.000 2.563 39 F HA 0.167 4.694 4.527 0.001 0.000 0.363 39 F C -1.622 174.158 175.800 -0.032 0.000 1.123 39 F CA -2.054 55.889 58.000 -0.095 0.000 1.307 39 F CB -0.570 38.365 39.000 -0.108 0.000 1.115 39 F HN -0.221 nan 8.300 nan 0.000 0.592 40 P HA 0.395 nan 4.420 nan 0.000 0.281 40 P C -1.084 176.169 177.300 -0.079 0.000 1.252 40 P CA -0.350 62.720 63.100 -0.050 0.000 0.778 40 P CB 1.065 32.586 31.700 -0.297 0.000 0.895 41 A N 2.462 125.247 122.820 -0.059 0.000 2.306 41 A HA 0.754 5.074 4.320 0.001 0.000 0.330 41 A C -0.495 177.030 177.584 -0.098 0.000 1.146 41 A CA -0.563 51.464 52.037 -0.018 0.000 0.827 41 A CB 0.716 19.723 19.000 0.011 0.000 1.178 41 A HN 0.507 nan 8.150 nan 0.000 0.490 42 V N 0.477 120.326 119.914 -0.109 0.000 2.447 42 V HA 0.738 4.858 4.120 0.001 0.000 0.292 42 V C 0.149 176.348 176.094 0.176 0.000 1.021 42 V CA -0.225 62.016 62.300 -0.098 0.000 0.850 42 V CB 0.963 32.558 31.823 -0.380 0.000 1.005 42 V HN 1.569 nan 8.190 nan 0.000 0.426 43 A N 4.028 127.034 122.820 0.311 0.000 2.312 43 A HA 0.936 5.256 4.320 0.001 0.000 0.328 43 A C -0.581 177.248 177.584 0.410 0.000 1.158 43 A CA -0.678 51.602 52.037 0.404 0.000 0.821 43 A CB 1.648 20.884 19.000 0.393 0.000 1.170 43 A HN 1.518 nan 8.150 nan 0.000 0.490 44 V N 2.758 122.920 119.914 0.413 0.000 2.531 44 V HA 0.682 4.803 4.120 0.001 0.000 0.301 44 V C -0.968 175.348 176.094 0.371 0.000 1.034 44 V CA -0.258 62.223 62.300 0.302 0.000 0.865 44 V CB 0.926 32.883 31.823 0.224 0.000 0.995 44 V HN 1.039 nan 8.190 nan 0.000 0.424 45 Y N 3.142 123.525 120.300 0.138 0.000 2.713 45 Y HA 0.823 5.374 4.550 0.001 0.000 0.335 45 Y C -1.804 174.187 175.900 0.152 0.000 1.222 45 Y CA -1.538 56.627 58.100 0.108 0.000 1.061 45 Y CB 1.323 39.823 38.460 0.066 0.000 1.314 45 Y HN 0.400 nan 8.280 nan 0.000 0.453 46 L N 2.056 123.424 121.223 0.242 0.000 2.330 46 L HA 0.897 5.237 4.340 0.001 0.000 0.271 46 L C -0.381 176.669 176.870 0.301 0.000 1.013 46 L CA -0.808 54.130 54.840 0.164 0.000 0.816 46 L CB 2.474 44.511 42.059 -0.037 0.000 1.287 46 L HN 0.968 nan 8.230 nan 0.000 0.435 47 T N -2.654 112.077 114.554 0.294 0.000 2.900 47 T HA 0.569 4.920 4.350 0.001 0.000 0.303 47 T C 0.491 175.327 174.700 0.227 0.000 1.142 47 T CA -0.070 62.201 62.100 0.286 0.000 1.007 47 T CB 1.806 70.888 68.868 0.357 0.000 1.156 47 T HN 1.008 nan 8.240 nan 0.000 0.490 48 G N 0.833 109.754 108.800 0.200 0.000 2.168 48 G HA2 0.059 4.019 3.960 0.001 0.000 0.257 48 G HA3 0.059 4.019 3.960 0.001 0.000 0.257 48 G C 0.524 175.545 174.900 0.201 0.000 0.997 48 G CA 0.165 45.367 45.100 0.170 0.000 0.708 48 G HN 1.736 nan 8.290 nan 0.000 0.520 49 A N 0.075 123.065 122.820 0.283 0.000 2.540 49 A HA 0.530 4.850 4.320 0.001 0.000 0.239 49 A C 0.645 178.477 177.584 0.413 0.000 1.061 49 A CA 1.288 53.588 52.037 0.438 0.000 0.758 49 A CB 0.113 19.486 19.000 0.621 0.000 0.991 49 A HN 1.770 nan 8.150 nan 0.000 0.502 50 E N 1.579 121.969 120.200 0.318 0.000 2.378 50 E HA 0.315 4.665 4.350 0.001 0.000 0.283 50 E C -1.488 174.649 176.600 -0.772 0.000 0.979 50 E CA -0.888 55.417 56.400 -0.158 0.000 0.795 50 E CB 0.434 30.072 29.700 -0.103 0.000 1.221 50 E HN 0.568 nan 8.360 nan 0.000 0.428 51 Y N 2.512 121.829 120.300 -1.638 0.000 2.544 51 Y HA 0.410 4.960 4.550 0.001 0.000 0.330 51 Y C 0.667 176.129 175.900 -0.729 0.000 1.136 51 Y CA 1.418 58.493 58.100 -1.708 0.000 1.417 51 Y CB 1.014 38.746 38.460 -1.213 0.000 1.229 51 Y HN 0.897 nan 8.280 nan 0.000 0.532 52 T N 2.730 116.748 114.554 -0.894 0.000 3.043 52 T HA 0.224 4.575 4.350 0.001 0.000 0.272 52 T C 1.315 175.593 174.700 -0.704 0.000 0.990 52 T CA 0.283 61.983 62.100 -0.667 0.000 0.897 52 T CB -0.211 68.452 68.868 -0.342 0.000 1.111 52 T HN 0.718 nan 8.240 nan 0.000 0.529 53 G N 0.547 108.769 108.800 -0.962 0.000 3.496 53 G HA2 0.317 4.277 3.960 0.001 0.000 0.273 53 G HA3 0.317 4.277 3.960 0.001 0.000 0.273 53 G C 0.864 175.561 174.900 -0.337 0.000 1.279 53 G CA 0.253 45.107 45.100 -0.410 0.000 1.041 53 G HN 0.627 nan 8.290 nan 0.000 0.539 54 E N 0.164 120.011 120.200 -0.589 0.000 2.014 54 E HA -0.037 4.313 4.350 0.001 0.000 0.190 54 E C 2.660 179.204 176.600 -0.094 0.000 0.980 54 E CA 1.158 57.438 56.400 -0.199 0.000 0.807 54 E CB -0.020 29.553 29.700 -0.212 0.000 0.770 54 E HN 0.366 nan 8.360 nan 0.000 0.451 55 E N 1.253 121.376 120.200 -0.128 0.000 2.068 55 E HA -0.257 4.093 4.350 0.001 0.000 0.207 55 E C 1.976 178.548 176.600 -0.046 0.000 1.032 55 E CA 2.080 58.434 56.400 -0.076 0.000 0.839 55 E CB -1.303 28.345 29.700 -0.086 0.000 0.758 55 E HN 0.360 nan 8.360 nan 0.000 0.457 56 L N -0.524 120.667 121.223 -0.052 0.000 2.291 56 L HA 0.035 4.375 4.340 0.001 0.000 0.214 56 L C 0.822 177.695 176.870 0.004 0.000 1.120 56 L CA 0.731 55.557 54.840 -0.023 0.000 0.799 56 L CB -0.086 41.958 42.059 -0.025 0.000 0.925 56 L HN 0.491 nan 8.230 nan 0.000 0.446 57 D N 0.427 120.838 120.400 0.019 0.000 3.585 57 D HA -0.130 4.511 4.640 0.001 0.000 0.251 57 D C -0.235 176.116 176.300 0.085 0.000 1.065 57 D CA 0.835 54.876 54.000 0.068 0.000 1.048 57 D CB -0.592 40.237 40.800 0.049 0.000 0.952 57 D HN 0.465 nan 8.370 nan 0.000 0.421 58 S N 1.357 117.139 115.700 0.137 0.000 2.880 58 S HA 0.649 5.119 4.470 0.001 0.000 0.308 58 S C 0.300 175.045 174.600 0.241 0.000 1.195 58 S CA -0.315 57.969 58.200 0.140 0.000 0.866 58 S CB 0.957 64.217 63.200 0.100 0.000 1.254 58 S HN 0.063 nan 8.310 nan 0.000 0.571 59 D N 1.249 121.783 120.400 0.225 0.000 2.431 59 D HA 0.184 4.825 4.640 0.001 0.000 0.213 59 D C -0.299 176.253 176.300 0.420 0.000 1.130 59 D CA 0.244 54.412 54.000 0.280 0.000 0.834 59 D CB 0.247 41.148 40.800 0.168 0.000 0.985 59 D HN 0.434 nan 8.370 nan 0.000 0.504 60 T N 1.315 116.053 114.554 0.307 0.000 2.905 60 T HA -0.020 4.331 4.350 0.001 0.000 0.299 60 T C -0.310 174.511 174.700 0.202 0.000 1.024 60 T CA 0.547 62.762 62.100 0.193 0.000 1.151 60 T CB 0.485 69.383 68.868 0.050 0.000 0.987 60 T HN 0.077 nan 8.240 nan 0.000 0.535 61 W N 1.494 122.671 121.300 -0.206 0.000 2.950 61 W HA 0.539 5.199 4.660 0.000 0.000 0.340 61 W C 0.004 176.215 176.519 -0.513 0.000 1.139 61 W CA -0.755 56.388 57.345 -0.337 0.000 1.188 61 W CB 1.634 30.773 29.460 -0.535 0.000 1.426 61 W HN 0.526 nan 8.180 nan 0.000 0.531 62 Q N 1.552 121.300 119.800 -0.086 0.000 2.451 62 Q HA 0.862 5.203 4.340 0.001 0.000 0.281 62 Q C -1.217 174.876 176.000 0.155 0.000 1.099 62 Q CA -0.760 55.034 55.803 -0.015 0.000 0.806 62 Q CB 2.596 31.322 28.738 -0.019 0.000 1.419 62 Q HN 0.617 nan 8.270 nan 0.000 0.427 63 A N 1.771 124.716 122.820 0.209 0.000 2.567 63 A HA 0.416 4.736 4.320 0.001 0.000 0.291 63 A C -1.889 175.779 177.584 0.139 0.000 1.048 63 A CA -0.686 51.484 52.037 0.223 0.000 0.661 63 A CB 1.565 20.761 19.000 0.327 0.000 1.288 63 A HN 0.724 nan 8.150 nan 0.000 0.424 64 E N -0.021 120.237 120.200 0.096 0.000 2.175 64 E HA 0.520 4.870 4.350 0.001 0.000 0.278 64 E C -1.298 175.261 176.600 -0.068 0.000 0.969 64 E CA -0.630 55.758 56.400 -0.020 0.000 0.796 64 E CB 1.330 30.993 29.700 -0.062 0.000 1.104 64 E HN 0.601 nan 8.360 nan 0.000 0.395 65 L N 5.769 126.910 121.223 -0.137 0.000 2.265 65 L HA 0.301 4.641 4.340 0.001 0.000 0.289 65 L C -1.314 175.386 176.870 -0.283 0.000 1.033 65 L CA -0.282 54.483 54.840 -0.124 0.000 0.814 65 L CB 0.693 42.737 42.059 -0.024 0.000 1.203 65 L HN 0.604 nan 8.230 nan 0.000 0.423 66 H N 6.105 124.953 119.070 -0.370 0.000 2.457 66 H HA 0.465 5.022 4.556 0.001 0.000 0.335 66 H C -0.879 174.256 175.328 -0.321 0.000 1.115 66 H CA -0.490 55.241 56.048 -0.529 0.000 1.219 66 H CB 2.197 31.118 29.762 -1.401 0.000 1.471 66 H HN 0.479 nan 8.280 nan 0.000 0.491 67 I N 2.569 123.106 120.570 -0.056 0.000 2.698 67 I HA 0.058 4.229 4.170 0.001 0.000 0.276 67 I C 0.238 176.341 176.117 -0.023 0.000 1.166 67 I CA -0.040 61.274 61.300 0.023 0.000 1.101 67 I CB 1.112 39.149 38.000 0.061 0.000 1.305 67 I HN 0.476 nan 8.210 nan 0.000 0.526 68 E N 4.025 124.238 120.200 0.022 0.000 2.200 68 E HA 0.534 4.885 4.350 0.001 0.000 0.283 68 E C -1.025 175.451 176.600 -0.207 0.000 1.015 68 E CA -0.522 55.802 56.400 -0.127 0.000 0.819 68 E CB 1.357 30.996 29.700 -0.102 0.000 1.081 68 E HN 0.228 nan 8.360 nan 0.000 0.397 69 V N 5.628 125.333 119.914 -0.349 0.000 2.394 69 V HA 0.309 4.429 4.120 0.001 0.000 0.282 69 V C -0.588 175.187 176.094 -0.532 0.000 1.031 69 V CA -0.502 61.563 62.300 -0.392 0.000 0.881 69 V CB 0.572 32.151 31.823 -0.407 0.000 0.982 69 V HN 0.533 nan 8.190 nan 0.000 0.451 70 F N 5.089 124.774 119.950 -0.441 0.000 2.436 70 F HA 0.643 5.170 4.527 0.001 0.000 0.340 70 F C 0.047 175.544 175.800 -0.505 0.000 1.113 70 F CA -0.552 57.169 58.000 -0.465 0.000 1.022 70 F CB 1.363 39.936 39.000 -0.711 0.000 1.128 70 F HN 0.175 nan 8.300 nan 0.000 0.466 71 L N 5.548 126.562 121.223 -0.347 0.000 2.346 71 L HA 0.488 4.829 4.340 0.001 0.000 0.276 71 L C -2.266 174.133 176.870 -0.785 0.000 1.006 71 L CA -2.351 52.190 54.840 -0.499 0.000 0.817 71 L CB 2.361 44.243 42.059 -0.295 0.000 1.272 71 L HN 0.339 nan 8.230 nan 0.000 0.421 72 P HA -0.024 nan 4.420 nan 0.000 0.264 72 P C 0.310 177.374 177.300 -0.394 0.000 1.179 72 P CA 0.697 63.164 63.100 -1.054 0.000 0.763 72 P CB 1.056 32.473 31.700 -0.470 0.000 0.806 73 A N 2.274 124.954 122.820 -0.233 0.000 5.483 73 A HA -0.165 4.155 4.320 0.001 0.000 0.309 73 A C 0.673 178.184 177.584 -0.122 0.000 1.898 73 A CA 2.017 53.984 52.037 -0.115 0.000 0.716 73 A CB -2.555 16.403 19.000 -0.070 0.000 1.309 73 A HN 0.918 nan 8.150 nan 0.000 0.380 74 Q N -1.358 118.388 119.800 -0.092 0.000 2.454 74 Q HA 0.615 4.956 4.340 0.001 0.000 0.255 74 Q C -0.332 175.634 176.000 -0.056 0.000 1.034 74 Q CA -0.023 55.733 55.803 -0.078 0.000 0.736 74 Q CB 0.687 29.383 28.738 -0.070 0.000 1.210 74 Q HN 2.404 nan 8.270 nan 0.000 0.500 75 V N 0.071 119.955 119.914 -0.051 0.000 2.555 75 V HA 0.869 4.990 4.120 0.001 0.000 0.302 75 V C -2.347 173.745 176.094 -0.003 0.000 1.038 75 V CA -2.645 59.639 62.300 -0.027 0.000 0.887 75 V CB 1.457 33.261 31.823 -0.032 0.000 0.991 75 V HN 0.712 nan 8.190 nan 0.000 0.434 76 P HA -0.039 nan 4.420 nan 0.000 0.267 76 P C -0.036 177.291 177.300 0.045 0.000 1.175 76 P CA 0.354 63.461 63.100 0.011 0.000 0.763 76 P CB 0.742 32.449 31.700 0.011 0.000 0.795 77 D N 0.864 121.288 120.400 0.040 0.000 2.218 77 D HA -0.091 4.549 4.640 0.001 0.000 0.204 77 D C 1.903 178.300 176.300 0.161 0.000 0.976 77 D CA 1.290 55.364 54.000 0.124 0.000 0.853 77 D CB -0.268 40.497 40.800 -0.057 0.000 0.939 77 D HN 0.299 nan 8.370 nan 0.000 0.481 78 S N 0.070 115.817 115.700 0.079 0.000 2.423 78 S HA -0.135 4.336 4.470 0.001 0.000 0.231 78 S C 1.773 176.438 174.600 0.108 0.000 1.014 78 S CA 0.614 58.863 58.200 0.082 0.000 0.965 78 S CB 0.093 63.316 63.200 0.039 0.000 0.785 78 S HN 0.360 nan 8.310 nan 0.000 0.495 79 E N 1.062 121.324 120.200 0.103 0.000 2.046 79 E HA -0.051 4.299 4.350 0.001 0.000 0.190 79 E C 1.960 178.662 176.600 0.171 0.000 0.982 79 E CA 0.651 57.122 56.400 0.118 0.000 0.800 79 E CB -0.097 29.654 29.700 0.086 0.000 0.756 79 E HN 0.388 nan 8.360 nan 0.000 0.449 80 L N 1.297 122.616 121.223 0.159 0.000 1.989 80 L HA -0.253 4.088 4.340 0.001 0.000 0.211 80 L C 2.284 179.299 176.870 0.242 0.000 1.071 80 L CA 1.404 56.346 54.840 0.170 0.000 0.749 80 L CB -0.491 41.659 42.059 0.152 0.000 0.890 80 L HN 0.180 nan 8.230 nan 0.000 0.431 81 D N -0.078 120.485 120.400 0.271 0.000 2.158 81 D HA -0.207 4.433 4.640 0.001 0.000 0.197 81 D C 2.109 178.544 176.300 0.224 0.000 0.995 81 D CA 1.618 55.790 54.000 0.286 0.000 0.846 81 D CB 0.039 40.977 40.800 0.229 0.000 0.941 81 D HN 0.405 nan 8.370 nan 0.000 0.456 82 A N 0.183 123.116 122.820 0.189 0.000 1.855 82 A HA -0.148 4.173 4.320 0.001 0.000 0.215 82 A C 2.193 179.874 177.584 0.162 0.000 1.191 82 A CA 1.207 53.329 52.037 0.142 0.000 0.613 82 A CB -1.335 17.733 19.000 0.114 0.000 0.829 82 A HN 0.349 nan 8.150 nan 0.000 0.442 83 W N -0.138 121.190 121.300 0.046 0.000 2.321 83 W HA -0.288 4.372 4.660 0.001 0.000 0.306 83 W C 2.210 178.745 176.519 0.027 0.000 1.217 83 W CA 2.634 59.998 57.345 0.032 0.000 1.257 83 W CB -0.148 29.323 29.460 0.019 0.000 1.145 83 W HN 0.410 nan 8.180 nan 0.000 0.509 84 M N 1.327 121.168 119.600 0.402 0.000 2.086 84 M HA -0.117 4.364 4.480 0.001 0.000 0.261 84 M C 2.221 178.609 176.300 0.146 0.000 1.067 84 M CA 2.923 58.386 55.300 0.271 0.000 1.116 84 M CB -1.248 31.460 32.600 0.180 0.000 1.348 84 M HN 0.122 nan 8.290 nan 0.000 0.407 85 E N -0.544 119.732 120.200 0.126 0.000 2.107 85 E HA -0.003 4.348 4.350 0.001 0.000 0.191 85 E C 2.120 178.725 176.600 0.009 0.000 0.982 85 E CA 1.812 58.258 56.400 0.077 0.000 0.809 85 E CB -1.623 28.128 29.700 0.084 0.000 0.756 85 E HN 0.834 nan 8.360 nan 0.000 0.459 86 S N 0.937 116.611 115.700 -0.044 0.000 2.345 86 S HA -0.115 4.355 4.470 0.001 0.000 0.220 86 S C 2.294 176.787 174.600 -0.178 0.000 1.031 86 S CA 1.529 59.656 58.200 -0.121 0.000 0.996 86 S CB -0.152 62.932 63.200 -0.194 0.000 0.882 86 S HN 0.448 nan 8.310 nan 0.000 0.445 87 R N -0.555 119.760 120.500 -0.309 0.000 2.308 87 R HA 0.454 4.794 4.340 0.001 0.000 0.202 87 R C 1.305 177.535 176.300 -0.117 0.000 0.898 87 R CA 0.337 56.243 56.100 -0.323 0.000 1.046 87 R CB 0.225 30.040 30.300 -0.809 0.000 1.026 87 R HN 0.455 nan 8.270 nan 0.000 0.512 88 I N -0.789 119.774 120.570 -0.011 0.000 3.345 88 I HA -0.042 4.128 4.170 0.001 0.000 0.258 88 I C 2.822 178.951 176.117 0.020 0.000 1.134 88 I CA 0.646 61.977 61.300 0.051 0.000 1.457 88 I CB -0.741 37.340 38.000 0.135 0.000 1.425 88 I HN 0.105 nan 8.210 nan 0.000 0.461 89 Y N 1.610 121.936 120.300 0.043 0.000 2.139 89 Y HA -0.195 4.355 4.550 0.001 0.000 0.282 89 Y C -0.143 175.771 175.900 0.023 0.000 1.179 89 Y CA 2.496 60.630 58.100 0.056 0.000 1.161 89 Y CB -2.997 35.509 38.460 0.077 0.000 0.970 89 Y HN 0.223 nan 8.280 nan 0.000 0.511 90 P HA -0.146 nan 4.420 nan 0.000 0.218 90 P C 1.745 179.014 177.300 -0.052 0.000 1.148 90 P CA 1.903 64.995 63.100 -0.014 0.000 0.822 90 P CB -0.048 31.645 31.700 -0.012 0.000 0.784 91 V N -1.116 118.723 119.914 -0.125 0.000 2.273 91 V HA -0.191 3.929 4.120 0.001 0.000 0.242 91 V C 2.297 178.336 176.094 -0.092 0.000 1.035 91 V CA 1.565 63.756 62.300 -0.181 0.000 1.013 91 V CB -1.092 30.561 31.823 -0.283 0.000 0.652 91 V HN 0.066 nan 8.190 nan 0.000 0.452 92 M N 0.139 119.701 119.600 -0.063 0.000 2.337 92 M HA -0.141 4.339 4.480 0.001 0.000 0.261 92 M C 2.282 178.530 176.300 -0.088 0.000 1.067 92 M CA 1.347 56.593 55.300 -0.089 0.000 1.074 92 M CB -1.595 30.999 32.600 -0.010 0.000 1.395 92 M HN 0.348 nan 8.290 nan 0.000 0.431 93 S N -0.045 115.643 115.700 -0.020 0.000 2.440 93 S HA -0.120 4.351 4.470 0.001 0.000 0.238 93 S C 0.565 175.151 174.600 -0.022 0.000 1.010 93 S CA 1.045 59.246 58.200 0.001 0.000 0.972 93 S CB -0.170 63.044 63.200 0.022 0.000 0.774 93 S HN 0.502 nan 8.310 nan 0.000 0.501 94 D N -0.288 120.089 120.400 -0.039 0.000 2.445 94 D HA 0.230 4.870 4.640 0.001 0.000 0.236 94 D C -1.066 175.209 176.300 -0.042 0.000 1.315 94 D CA -0.150 53.830 54.000 -0.034 0.000 0.924 94 D CB 0.109 40.903 40.800 -0.009 0.000 1.447 94 D HN 0.045 nan 8.370 nan 0.000 0.532 95 I N 4.825 125.354 120.570 -0.068 0.000 2.578 95 I HA 0.244 4.414 4.170 0.001 0.000 0.284 95 I C -1.308 174.777 176.117 -0.054 0.000 1.156 95 I CA -1.744 59.517 61.300 -0.065 0.000 1.165 95 I CB 1.103 39.044 38.000 -0.098 0.000 1.567 95 I HN 0.196 nan 8.210 nan 0.000 0.546 96 P HA -0.277 nan 4.420 nan 0.000 0.217 96 P C 1.541 178.824 177.300 -0.027 0.000 1.148 96 P CA 1.496 64.580 63.100 -0.026 0.000 0.834 96 P CB 0.393 32.083 31.700 -0.016 0.000 0.783 97 A N -0.045 122.757 122.820 -0.030 0.000 1.883 97 A HA -0.199 4.121 4.320 0.001 0.000 0.217 97 A C 2.269 179.830 177.584 -0.038 0.000 1.186 97 A CA 1.862 53.881 52.037 -0.031 0.000 0.624 97 A CB -1.588 17.393 19.000 -0.032 0.000 0.822 97 A HN 0.208 nan 8.150 nan 0.000 0.444 98 L N 0.911 122.103 121.223 -0.052 0.000 1.988 98 L HA -0.126 4.215 4.340 0.001 0.000 0.207 98 L C 2.733 179.576 176.870 -0.045 0.000 1.071 98 L CA 2.969 57.772 54.840 -0.062 0.000 0.744 98 L CB -0.954 41.051 42.059 -0.090 0.000 0.893 98 L HN 0.500 nan 8.230 nan 0.000 0.433 99 S N -1.505 114.170 115.700 -0.042 0.000 2.462 99 S HA -0.196 4.274 4.470 0.001 0.000 0.243 99 S C 1.418 176.015 174.600 -0.004 0.000 1.003 99 S CA 1.327 59.515 58.200 -0.021 0.000 0.970 99 S CB -0.874 62.313 63.200 -0.021 0.000 0.762 99 S HN 0.582 nan 8.310 nan 0.000 0.510 100 D N 0.860 121.254 120.400 -0.010 0.000 2.340 100 D HA 0.217 4.857 4.640 0.001 0.000 0.220 100 D C 1.213 177.515 176.300 0.003 0.000 1.039 100 D CA 0.387 54.386 54.000 -0.002 0.000 0.866 100 D CB 0.194 40.990 40.800 -0.007 0.000 0.913 100 D HN 0.464 nan 8.370 nan 0.000 0.523 101 L N 0.315 121.537 121.223 -0.002 0.000 2.701 101 L HA 0.276 4.616 4.340 0.001 0.000 0.238 101 L C 1.121 178.012 176.870 0.036 0.000 1.106 101 L CA 0.042 54.882 54.840 -0.001 0.000 0.898 101 L CB 0.356 42.391 42.059 -0.039 0.000 1.188 101 L HN -0.051 nan 8.230 nan 0.000 0.508 102 I N -4.202 116.400 120.570 0.053 0.000 3.237 102 I HA 0.442 4.613 4.170 0.001 0.000 0.308 102 I C 0.950 177.132 176.117 0.109 0.000 1.093 102 I CA -0.458 60.915 61.300 0.122 0.000 1.001 102 I CB 1.809 39.875 38.000 0.110 0.000 1.245 102 I HN -0.062 nan 8.210 nan 0.000 0.485 103 T N -1.644 112.989 114.554 0.132 0.000 2.990 103 T HA 0.270 4.621 4.350 0.001 0.000 0.249 103 T C 0.633 175.376 174.700 0.072 0.000 1.039 103 T CA 0.468 62.623 62.100 0.091 0.000 1.036 103 T CB -0.303 68.620 68.868 0.091 0.000 0.994 103 T HN 0.943 nan 8.240 nan 0.000 0.489 104 S N -0.089 115.660 115.700 0.083 0.000 2.587 104 S HA 0.716 5.186 4.470 0.001 0.000 0.269 104 S C -1.396 173.248 174.600 0.073 0.000 1.154 104 S CA -1.001 57.238 58.200 0.065 0.000 0.824 104 S CB 2.042 65.275 63.200 0.056 0.000 1.118 104 S HN 0.435 nan 8.310 nan 0.000 0.462 105 M N 1.821 121.459 119.600 0.062 0.000 2.534 105 M HA 0.781 5.261 4.480 0.001 0.000 0.280 105 M C -2.240 174.124 176.300 0.106 0.000 1.217 105 M CA -0.501 54.845 55.300 0.076 0.000 0.893 105 M CB 1.879 34.490 32.600 0.019 0.000 1.730 105 M HN 1.242 nan 8.290 nan 0.000 0.483 106 V N 1.590 121.611 119.914 0.179 0.000 3.279 106 V HA 0.825 4.945 4.120 0.001 0.000 0.281 106 V C -1.406 174.808 176.094 0.200 0.000 1.601 106 V CA -0.142 62.264 62.300 0.176 0.000 1.044 106 V CB 2.238 34.112 31.823 0.085 0.000 1.205 106 V HN 1.179 nan 8.190 nan 0.000 0.464 107 A N 2.302 125.167 122.820 0.075 0.000 2.445 107 A HA 0.780 5.100 4.320 0.001 0.000 0.242 107 A C 1.077 178.578 177.584 -0.139 0.000 1.075 107 A CA 0.789 52.716 52.037 -0.184 0.000 0.777 107 A CB 0.652 19.569 19.000 -0.138 0.000 1.013 107 A HN 2.157 nan 8.150 nan 0.000 0.493 108 S N 0.259 115.825 115.700 -0.224 0.000 2.691 108 S HA 0.562 5.033 4.470 0.001 0.000 0.258 108 S C 0.794 175.324 174.600 -0.116 0.000 1.078 108 S CA 0.939 59.061 58.200 -0.131 0.000 1.000 108 S CB 0.306 63.433 63.200 -0.122 0.000 0.942 108 S HN 2.252 nan 8.310 nan 0.000 0.521 109 G N -0.682 108.022 108.800 -0.160 0.000 2.320 109 G HA2 0.467 4.427 3.960 0.001 0.000 0.296 109 G HA3 0.467 4.427 3.960 0.001 0.000 0.296 109 G C -2.121 172.760 174.900 -0.031 0.000 1.306 109 G CA -0.385 44.675 45.100 -0.067 0.000 0.836 109 G HN 0.613 nan 8.290 nan 0.000 0.517 110 Y N 1.117 121.346 120.300 -0.118 0.000 2.323 110 Y HA 0.351 4.902 4.550 0.001 0.000 0.333 110 Y C -1.231 174.589 175.900 -0.133 0.000 1.173 110 Y CA -0.859 57.150 58.100 -0.152 0.000 1.342 110 Y CB 1.006 39.393 38.460 -0.122 0.000 1.168 110 Y HN 0.523 nan 8.280 nan 0.000 0.464 111 D N 3.384 123.827 120.400 0.071 0.000 2.268 111 D HA 0.269 4.910 4.640 0.001 0.000 0.249 111 D C -1.247 174.999 176.300 -0.089 0.000 1.008 111 D CA -0.189 53.864 54.000 0.088 0.000 0.939 111 D CB 1.902 42.760 40.800 0.097 0.000 1.170 111 D HN 0.380 nan 8.370 nan 0.000 0.468 112 Y N 0.462 120.830 120.300 0.112 0.000 2.393 112 Y HA 0.443 4.993 4.550 0.001 0.000 0.341 112 Y C 0.703 176.639 175.900 0.060 0.000 0.988 112 Y CA -0.588 57.562 58.100 0.082 0.000 1.078 112 Y CB 1.641 40.141 38.460 0.066 0.000 1.203 112 Y HN -0.001 nan 8.280 nan 0.000 0.453 113 R N 1.169 121.775 120.500 0.177 0.000 2.869 113 R HA 1.000 5.340 4.340 0.001 0.000 0.263 113 R C -0.644 175.722 176.300 0.111 0.000 1.066 113 R CA -1.381 54.814 56.100 0.158 0.000 0.960 113 R CB 2.001 32.437 30.300 0.227 0.000 1.221 113 R HN 0.744 nan 8.270 nan 0.000 0.474 114 R N 0.244 120.692 120.500 -0.087 0.000 2.733 114 R HA 0.219 4.559 4.340 0.001 0.000 0.272 114 R C -1.695 174.065 176.300 -0.900 0.000 1.029 114 R CA -0.712 55.123 56.100 -0.441 0.000 0.888 114 R CB 0.507 30.659 30.300 -0.245 0.000 1.251 114 R HN 0.807 nan 8.270 nan 0.000 0.464 115 D N 0.621 120.244 120.400 -1.295 0.000 2.483 115 D HA 0.129 4.770 4.640 0.001 0.000 0.220 115 D C -0.495 175.533 176.300 -0.452 0.000 1.173 115 D CA -0.268 53.108 54.000 -1.040 0.000 0.964 115 D CB 0.462 40.512 40.800 -1.249 0.000 1.046 115 D HN 0.460 nan 8.370 nan 0.000 0.517 116 D N 2.885 123.115 120.400 -0.283 0.000 2.355 116 D HA -0.047 4.594 4.640 0.001 0.000 0.253 116 D C 0.089 176.325 176.300 -0.107 0.000 1.187 116 D CA 0.391 54.296 54.000 -0.158 0.000 0.900 116 D CB 0.588 41.329 40.800 -0.099 0.000 0.915 116 D HN 0.536 nan 8.370 nan 0.000 0.516 117 D N -0.589 119.741 120.400 -0.116 0.000 2.932 117 D HA 0.103 4.744 4.640 0.001 0.000 0.294 117 D C 1.424 177.692 176.300 -0.053 0.000 1.119 117 D CA 0.151 54.115 54.000 -0.059 0.000 0.980 117 D CB 0.319 41.106 40.800 -0.022 0.000 1.361 117 D HN 0.114 nan 8.370 nan 0.000 0.466 118 A N 0.064 122.844 122.820 -0.067 0.000 2.469 118 A HA 0.498 4.819 4.320 0.001 0.000 0.245 118 A C 1.403 178.944 177.584 -0.071 0.000 1.221 118 A CA 0.785 52.800 52.037 -0.038 0.000 0.946 118 A CB 0.326 19.335 19.000 0.014 0.000 1.049 118 A HN 0.184 nan 8.150 nan 0.000 0.529 119 G N 0.179 108.885 108.800 -0.156 0.000 2.341 119 G HA2 -0.258 3.702 3.960 0.001 0.000 0.292 119 G HA3 -0.258 3.702 3.960 0.001 0.000 0.292 119 G C 0.538 175.349 174.900 -0.149 0.000 1.021 119 G CA 0.752 45.739 45.100 -0.188 0.000 0.905 119 G HN 0.550 nan 8.290 nan 0.000 0.508 120 L N -1.120 120.020 121.223 -0.137 0.000 2.592 120 L HA 0.347 4.687 4.340 0.001 0.000 0.227 120 L C 1.128 178.093 176.870 0.159 0.000 1.127 120 L CA -0.065 54.819 54.840 0.072 0.000 0.884 120 L CB -0.316 41.903 42.059 0.267 0.000 1.065 120 L HN 0.665 nan 8.230 nan 0.000 0.457 121 W N -2.396 118.863 121.300 -0.068 0.000 3.338 121 W HA 0.423 5.084 4.660 0.000 0.000 0.299 121 W C -1.584 174.865 176.519 -0.117 0.000 1.226 121 W CA -0.920 56.301 57.345 -0.206 0.000 1.183 121 W CB 0.285 29.645 29.460 -0.167 0.000 1.360 121 W HN -0.325 nan 8.180 nan 0.000 0.569 122 S N 1.857 117.670 115.700 0.188 0.000 2.500 122 S HA 0.734 5.204 4.470 0.001 0.000 0.301 122 S C -0.357 174.366 174.600 0.204 0.000 1.092 122 S CA -0.630 57.650 58.200 0.133 0.000 1.030 122 S CB 2.028 65.230 63.200 0.002 0.000 1.031 122 S HN 0.711 nan 8.310 nan 0.000 0.483 123 S N 0.852 116.660 115.700 0.179 0.000 2.634 123 S HA 0.925 5.395 4.470 0.001 0.000 0.296 123 S C -0.893 173.611 174.600 -0.159 0.000 1.104 123 S CA -1.017 57.092 58.200 -0.153 0.000 0.920 123 S CB 1.760 64.645 63.200 -0.524 0.000 1.111 123 S HN 1.234 nan 8.310 nan 0.000 0.493 124 A N 1.050 123.684 122.820 -0.311 0.000 2.374 124 A HA 0.706 5.026 4.320 0.001 0.000 0.305 124 A C -1.508 175.829 177.584 -0.412 0.000 1.053 124 A CA -0.533 51.289 52.037 -0.358 0.000 0.726 124 A CB 1.403 20.241 19.000 -0.270 0.000 1.229 124 A HN 0.782 nan 8.150 nan 0.000 0.431 125 D N 2.267 122.417 120.400 -0.418 0.000 2.481 125 D HA 0.471 5.111 4.640 0.001 0.000 0.246 125 D C -1.397 174.648 176.300 -0.426 0.000 1.109 125 D CA -0.130 53.686 54.000 -0.306 0.000 0.845 125 D CB 1.498 42.243 40.800 -0.093 0.000 1.160 125 D HN 0.377 nan 8.370 nan 0.000 0.534 126 L N 3.642 124.620 121.223 -0.408 0.000 2.307 126 L HA 0.588 4.928 4.340 0.001 0.000 0.282 126 L C -0.067 176.610 176.870 -0.321 0.000 1.051 126 L CA 0.022 54.602 54.840 -0.432 0.000 0.804 126 L CB 1.499 43.367 42.059 -0.318 0.000 1.197 126 L HN 0.454 nan 8.230 nan 0.000 0.431 127 T N 0.890 115.178 114.554 -0.443 0.000 2.906 127 T HA 0.704 5.054 4.350 0.001 0.000 0.295 127 T C -1.079 173.262 174.700 -0.597 0.000 1.075 127 T CA -0.596 61.241 62.100 -0.438 0.000 1.005 127 T CB 1.317 69.915 68.868 -0.450 0.000 1.136 127 T HN 0.349 nan 8.240 nan 0.000 0.498 128 Y N -0.299 119.887 120.300 -0.190 0.000 2.534 128 Y HA 0.603 5.153 4.550 0.001 0.000 0.345 128 Y C -0.524 175.318 175.900 -0.096 0.000 1.031 128 Y CA -1.258 56.778 58.100 -0.107 0.000 1.022 128 Y CB 2.302 40.716 38.460 -0.078 0.000 1.292 128 Y HN 0.616 nan 8.280 nan 0.000 0.459 129 V N 5.117 125.085 119.914 0.090 0.000 2.370 129 V HA 0.501 4.621 4.120 0.001 0.000 0.279 129 V C -0.145 176.013 176.094 0.106 0.000 1.029 129 V CA -0.555 61.784 62.300 0.065 0.000 0.870 129 V CB 0.710 32.555 31.823 0.037 0.000 0.984 129 V HN 0.614 nan 8.190 nan 0.000 0.451 130 I N 2.545 123.193 120.570 0.131 0.000 2.740 130 I HA 0.920 5.090 4.170 0.001 0.000 0.303 130 I C -0.090 176.153 176.117 0.211 0.000 1.044 130 I CA -0.487 60.916 61.300 0.171 0.000 1.064 130 I CB 2.697 40.811 38.000 0.191 0.000 1.249 130 I HN 0.590 nan 8.210 nan 0.000 0.433 131 T N 1.809 116.472 114.554 0.182 0.000 2.863 131 T HA 0.798 5.149 4.350 0.001 0.000 0.285 131 T C -0.875 173.945 174.700 0.200 0.000 1.009 131 T CA -0.590 61.566 62.100 0.092 0.000 0.989 131 T CB 1.439 70.334 68.868 0.044 0.000 1.004 131 T HN 0.897 nan 8.240 nan 0.000 0.455 132 Y N -1.228 119.168 120.300 0.160 0.000 2.677 132 Y HA 0.700 5.250 4.550 0.001 0.000 0.334 132 Y C -1.300 174.711 175.900 0.185 0.000 1.196 132 Y CA -1.417 56.764 58.100 0.134 0.000 1.059 132 Y CB 0.853 39.370 38.460 0.096 0.000 1.315 132 Y HN 0.663 nan 8.280 nan 0.000 0.455 133 E N 2.896 123.276 120.200 0.299 0.000 2.175 133 E HA 0.363 4.713 4.350 0.001 0.000 0.278 133 E C -0.325 176.389 176.600 0.189 0.000 0.969 133 E CA -1.112 55.415 56.400 0.212 0.000 0.796 133 E CB 1.386 31.174 29.700 0.147 0.000 1.104 133 E HN 0.455 nan 8.360 nan 0.000 0.395 134 M N 0.000 119.597 119.600 -0.005 0.000 2.572 134 M HA 0.000 4.480 4.480 0.001 0.000 0.227 134 M CA 0.000 55.198 55.300 -0.169 0.000 0.988 134 M CB 0.000 32.295 32.600 -0.508 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411