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 3hnq_1_D DATA FIRST_RESID 20 DATA SEQUENCE IIDRIDHLVL TVSDISTTIR FYEEVLGFSA VTFKQNRKAL IFGAQKINLH DATA SEQUENCE QQEXEFEPKA SRPTPGSADL CFITSTPIND VVSEILQAGI SIVEGPVERT DATA SEQUENCE GATGEIXSIY IRDPDGNLIE ISQYV 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.111 176.117 -0.010 0.000 1.063 20 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 20 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 21 I N 5.007 125.571 120.570 -0.011 0.000 2.325 21 I HA 0.195 4.368 4.170 0.004 0.000 0.291 21 I C 0.673 176.782 176.117 -0.013 0.000 1.019 21 I CA 0.298 61.590 61.300 -0.014 0.000 1.302 21 I CB 1.161 39.151 38.000 -0.015 0.000 1.401 21 I HN 0.622 nan 8.210 nan 0.000 0.485 22 D N 5.504 125.895 120.400 -0.015 0.000 2.202 22 D HA 0.072 4.715 4.640 0.004 0.000 0.214 22 D C 0.713 177.005 176.300 -0.013 0.000 0.967 22 D CA 1.160 55.152 54.000 -0.014 0.000 0.871 22 D CB 0.505 41.296 40.800 -0.015 0.000 1.020 22 D HN 0.609 nan 8.370 nan 0.000 0.474 23 R N -1.131 119.358 120.500 -0.018 0.000 2.826 23 R HA 0.441 4.783 4.340 0.004 0.000 0.269 23 R C -1.377 174.905 176.300 -0.030 0.000 1.031 23 R CA -0.803 55.287 56.100 -0.017 0.000 0.900 23 R CB 0.516 30.809 30.300 -0.012 0.000 1.318 23 R HN -0.167 nan 8.270 nan 0.000 0.447 24 I N 1.228 121.783 120.570 -0.025 0.000 2.395 24 I HA 0.082 4.254 4.170 0.004 0.000 0.289 24 I C 0.411 176.494 176.117 -0.056 0.000 1.023 24 I CA 0.083 61.356 61.300 -0.045 0.000 1.350 24 I CB 1.470 39.460 38.000 -0.017 0.000 1.409 24 I HN 0.779 nan 8.210 nan 0.000 0.507 25 D N 3.689 124.023 120.400 -0.110 0.000 2.202 25 D HA -0.006 4.636 4.640 0.004 0.000 0.214 25 D C 0.042 176.325 176.300 -0.029 0.000 0.967 25 D CA 1.173 55.125 54.000 -0.079 0.000 0.871 25 D CB 0.391 41.149 40.800 -0.070 0.000 1.020 25 D HN 0.721 nan 8.370 nan 0.000 0.474 26 H N -2.226 116.815 119.070 -0.048 0.000 2.948 26 H HA 0.558 5.116 4.556 0.004 0.000 0.315 26 H C -1.338 173.991 175.328 0.001 0.000 1.360 26 H CA -1.210 54.815 56.048 -0.038 0.000 1.125 26 H CB 0.552 30.264 29.762 -0.084 0.000 1.844 26 H HN -0.001 nan 8.280 nan 0.000 0.529 27 L N -1.049 120.291 121.223 0.196 0.000 2.424 27 L HA 0.870 5.212 4.340 0.004 0.000 0.258 27 L C -1.506 175.476 176.870 0.187 0.000 0.995 27 L CA -1.520 53.401 54.840 0.136 0.000 0.821 27 L CB 2.330 44.444 42.059 0.091 0.000 1.383 27 L HN 0.501 nan 8.230 nan 0.000 0.410 28 V N 2.624 122.624 119.914 0.143 0.000 2.370 28 V HA 0.446 4.568 4.120 0.004 0.000 0.279 28 V C 0.002 176.169 176.094 0.121 0.000 1.029 28 V CA -0.269 62.106 62.300 0.125 0.000 0.870 28 V CB 1.408 33.294 31.823 0.106 0.000 0.984 28 V HN 0.568 nan 8.190 nan 0.000 0.451 29 L N 4.237 125.530 121.223 0.117 0.000 2.287 29 L HA 0.450 4.792 4.340 0.004 0.000 0.287 29 L C 0.301 177.240 176.870 0.115 0.000 1.022 29 L CA -0.167 54.738 54.840 0.108 0.000 0.814 29 L CB 1.975 44.086 42.059 0.087 0.000 1.217 29 L HN 0.626 nan 8.230 nan 0.000 0.420 30 T N 3.686 118.300 114.554 0.100 0.000 2.761 30 T HA 0.398 4.750 4.350 0.004 0.000 0.296 30 T C -0.053 174.640 174.700 -0.011 0.000 0.934 30 T CA -0.345 61.764 62.100 0.015 0.000 1.091 30 T CB 0.990 69.855 68.868 -0.005 0.000 0.896 30 T HN 0.400 nan 8.240 nan 0.000 0.515 31 V N 0.873 120.765 119.914 -0.038 0.000 3.074 31 V HA 0.719 4.842 4.120 0.004 0.000 0.314 31 V C 0.889 176.962 176.094 -0.035 0.000 1.117 31 V CA -0.636 61.660 62.300 -0.007 0.000 1.014 31 V CB 1.875 33.721 31.823 0.039 0.000 1.057 31 V HN 0.754 nan 8.190 nan 0.000 0.438 32 S N -0.479 115.211 115.700 -0.016 0.000 2.501 32 S HA 0.187 4.660 4.470 0.004 0.000 0.220 32 S C 0.271 174.869 174.600 -0.005 0.000 0.997 32 S CA 0.972 59.160 58.200 -0.020 0.000 0.919 32 S CB -0.321 62.869 63.200 -0.016 0.000 0.778 32 S HN 1.023 nan 8.310 nan 0.000 0.523 33 D N -0.533 119.874 120.400 0.012 0.000 2.365 33 D HA 0.407 5.049 4.640 0.004 0.000 0.235 33 D C 0.592 176.921 176.300 0.048 0.000 1.368 33 D CA -0.426 53.589 54.000 0.025 0.000 1.001 33 D CB 0.566 41.381 40.800 0.024 0.000 1.364 33 D HN 0.044 nan 8.370 nan 0.000 0.577 34 I N 1.139 121.738 120.570 0.048 0.000 2.151 34 I HA -0.295 3.878 4.170 0.004 0.000 0.243 34 I C 2.004 178.170 176.117 0.082 0.000 1.080 34 I CA 1.101 62.440 61.300 0.066 0.000 1.339 34 I CB -0.151 37.882 38.000 0.055 0.000 1.039 34 I HN 0.364 nan 8.210 nan 0.000 0.409 35 S N 0.111 115.851 115.700 0.067 0.000 2.359 35 S HA -0.200 4.272 4.470 0.004 0.000 0.224 35 S C 2.029 176.682 174.600 0.088 0.000 1.035 35 S CA 2.097 60.339 58.200 0.070 0.000 1.018 35 S CB -0.522 62.709 63.200 0.051 0.000 0.876 35 S HN 0.481 nan 8.310 nan 0.000 0.448 36 T N 1.956 116.558 114.554 0.080 0.000 2.684 36 T HA -0.108 4.245 4.350 0.004 0.000 0.267 36 T C 2.083 176.871 174.700 0.146 0.000 1.036 36 T CA 1.801 63.953 62.100 0.088 0.000 1.148 36 T CB -0.774 68.126 68.868 0.053 0.000 0.863 36 T HN 0.430 nan 8.240 nan 0.000 0.436 37 T N 2.077 116.730 114.554 0.166 0.000 2.708 37 T HA 0.025 4.377 4.350 0.004 0.000 0.266 37 T C 1.987 176.931 174.700 0.407 0.000 1.037 37 T CA 0.936 63.213 62.100 0.294 0.000 1.146 37 T CB -0.413 68.603 68.868 0.246 0.000 0.865 37 T HN 0.320 nan 8.240 nan 0.000 0.435 38 I N 0.564 121.288 120.570 0.256 0.000 2.226 38 I HA -0.169 4.003 4.170 0.004 0.000 0.245 38 I C 2.813 179.055 176.117 0.210 0.000 1.100 38 I CA 1.228 62.666 61.300 0.230 0.000 1.374 38 I CB -0.353 37.733 38.000 0.143 0.000 1.057 38 I HN 0.137 nan 8.210 nan 0.000 0.413 39 R N 0.686 121.286 120.500 0.166 0.000 2.081 39 R HA -0.232 4.110 4.340 0.004 0.000 0.235 39 R C 2.437 178.795 176.300 0.096 0.000 1.131 39 R CA 1.767 57.933 56.100 0.111 0.000 0.960 39 R CB -0.390 29.965 30.300 0.092 0.000 0.856 39 R HN 0.252 nan 8.270 nan 0.000 0.436 40 F N 0.268 120.216 119.950 -0.003 0.000 2.075 40 F HA -0.229 4.300 4.527 0.003 0.000 0.297 40 F C 1.497 177.165 175.800 -0.221 0.000 1.113 40 F CA 1.615 59.536 58.000 -0.131 0.000 1.218 40 F CB -0.552 38.326 39.000 -0.204 0.000 0.984 40 F HN 0.019 nan 8.300 nan 0.000 0.472 41 Y N 0.833 121.068 120.300 -0.107 0.000 2.352 41 Y HA -0.139 4.413 4.550 0.003 0.000 0.292 41 Y C 2.400 178.096 175.900 -0.341 0.000 1.136 41 Y CA 1.659 59.559 58.100 -0.334 0.000 1.227 41 Y CB -0.521 37.918 38.460 -0.035 0.000 0.991 41 Y HN 0.236 nan 8.280 nan 0.000 0.545 42 E N -0.106 120.079 120.200 -0.025 0.000 2.051 42 E HA -0.145 4.207 4.350 0.004 0.000 0.189 42 E C 1.878 178.404 176.600 -0.122 0.000 0.979 42 E CA 1.012 57.401 56.400 -0.019 0.000 0.803 42 E CB -0.098 29.626 29.700 0.040 0.000 0.761 42 E HN 0.587 nan 8.360 nan 0.000 0.451 43 E N 0.542 120.643 120.200 -0.166 0.000 2.107 43 E HA -0.114 4.239 4.350 0.004 0.000 0.191 43 E C 2.179 178.612 176.600 -0.278 0.000 0.982 43 E CA 0.974 57.266 56.400 -0.181 0.000 0.809 43 E CB 0.255 29.871 29.700 -0.140 0.000 0.756 43 E HN 0.049 nan 8.360 nan 0.000 0.459 44 V N 0.572 120.191 119.914 -0.491 0.000 2.341 44 V HA -0.134 3.988 4.120 0.004 0.000 0.240 44 V C 1.899 177.689 176.094 -0.506 0.000 1.035 44 V CA 0.992 62.955 62.300 -0.562 0.000 1.033 44 V CB -0.149 31.090 31.823 -0.973 0.000 0.678 44 V HN 0.139 nan 8.190 nan 0.000 0.464 45 L N 0.813 121.631 121.223 -0.675 0.000 2.509 45 L HA 0.375 4.718 4.340 0.004 0.000 0.222 45 L C 1.777 178.397 176.870 -0.417 0.000 1.123 45 L CA 1.389 55.818 54.840 -0.685 0.000 0.856 45 L CB -0.887 40.369 42.059 -1.338 0.000 0.985 45 L HN 0.556 nan 8.230 nan 0.000 0.456 46 G N -1.457 107.177 108.800 -0.275 0.000 2.160 46 G HA2 -0.302 3.661 3.960 0.004 0.000 0.251 46 G HA3 -0.302 3.661 3.960 0.004 0.000 0.251 46 G C 0.409 175.399 174.900 0.150 0.000 1.008 46 G CA -0.075 44.992 45.100 -0.056 0.000 0.724 46 G HN 0.070 nan 8.290 nan 0.000 0.514 47 F N 0.940 120.870 119.950 -0.032 0.000 2.408 47 F HA 0.658 5.186 4.527 0.003 0.000 0.303 47 F C 1.199 177.024 175.800 0.042 0.000 1.268 47 F CA -0.756 57.258 58.000 0.023 0.000 1.218 47 F CB 0.738 39.764 39.000 0.044 0.000 1.283 47 F HN 0.068 nan 8.300 nan 0.000 0.545 48 S N -0.970 114.883 115.700 0.256 0.000 2.568 48 S HA 0.824 5.296 4.470 0.004 0.000 0.293 48 S C -0.808 173.871 174.600 0.130 0.000 1.089 48 S CA -0.699 57.589 58.200 0.148 0.000 0.945 48 S CB 2.096 65.351 63.200 0.093 0.000 1.077 48 S HN 0.740 nan 8.310 nan 0.000 0.485 49 A N 1.283 124.168 122.820 0.107 0.000 2.356 49 A HA 0.929 5.252 4.320 0.004 0.000 0.323 49 A C -0.457 177.182 177.584 0.090 0.000 1.119 49 A CA -0.812 51.282 52.037 0.096 0.000 0.790 49 A CB 0.950 20.008 19.000 0.098 0.000 1.273 49 A HN 1.235 nan 8.150 nan 0.000 0.452 50 V N -1.657 118.322 119.914 0.109 0.000 3.007 50 V HA 0.878 5.001 4.120 0.004 0.000 0.311 50 V C -0.516 175.686 176.094 0.180 0.000 1.120 50 V CA -0.475 61.926 62.300 0.169 0.000 0.980 50 V CB 1.663 33.682 31.823 0.326 0.000 1.033 50 V HN 0.762 nan 8.190 nan 0.000 0.429 51 T N 4.158 118.791 114.554 0.132 0.000 2.809 51 T HA 0.725 5.077 4.350 0.004 0.000 0.296 51 T C -0.943 173.776 174.700 0.031 0.000 1.015 51 T CA 0.173 62.322 62.100 0.081 0.000 0.954 51 T CB 0.373 69.245 68.868 0.007 0.000 0.950 51 T HN 0.533 nan 8.240 nan 0.000 0.450 52 F N 1.665 121.583 119.950 -0.053 0.000 2.671 52 F HA 0.536 5.065 4.527 0.004 0.000 0.373 52 F C 1.050 176.812 175.800 -0.062 0.000 1.122 52 F CA -1.184 56.780 58.000 -0.060 0.000 1.082 52 F CB 0.828 39.780 39.000 -0.081 0.000 1.399 52 F HN 0.195 nan 8.300 nan 0.000 0.509 53 K N 1.277 121.768 120.400 0.151 0.000 3.086 53 K HA -0.310 4.012 4.320 0.004 0.000 0.288 53 K C 0.983 177.595 176.600 0.020 0.000 1.127 53 K CA 1.495 57.819 56.287 0.061 0.000 0.854 53 K CB -1.368 31.142 32.500 0.017 0.000 1.213 53 K HN 0.843 nan 8.250 nan 0.000 0.456 54 Q N -2.534 117.260 119.800 -0.010 0.000 2.253 54 Q HA -0.300 4.042 4.340 0.004 0.000 0.186 54 Q C -0.481 175.518 176.000 -0.001 0.000 0.624 54 Q CA 2.243 58.034 55.803 -0.020 0.000 1.417 54 Q CB -1.639 27.093 28.738 -0.010 0.000 1.543 54 Q HN 0.379 nan 8.270 nan 0.000 0.809 55 N N -0.158 118.548 118.700 0.009 0.000 2.570 55 N HA 0.227 4.969 4.740 0.004 0.000 0.261 55 N C -1.718 173.791 175.510 -0.002 0.000 1.540 55 N CA -0.237 52.821 53.050 0.014 0.000 0.959 55 N CB 0.641 39.145 38.487 0.028 0.000 1.449 55 N HN 0.224 nan 8.380 nan 0.000 0.519 56 R N 0.856 121.357 120.500 0.002 0.000 2.605 56 R HA 0.281 4.623 4.340 0.004 0.000 0.291 56 R C -0.627 175.684 176.300 0.018 0.000 1.226 56 R CA -0.569 55.515 56.100 -0.028 0.000 0.981 56 R CB 0.954 31.192 30.300 -0.104 0.000 1.215 56 R HN 0.021 nan 8.270 nan 0.000 0.428 57 K N 1.257 121.667 120.400 0.017 0.000 2.098 57 K HA 0.819 5.141 4.320 0.004 0.000 0.257 57 K C -0.071 176.535 176.600 0.010 0.000 0.999 57 K CA -0.613 55.696 56.287 0.037 0.000 0.924 57 K CB 1.748 34.275 32.500 0.046 0.000 1.028 57 K HN 0.666 nan 8.250 nan 0.000 0.466 58 A N 1.742 124.575 122.820 0.021 0.000 2.594 58 A HA 0.483 4.805 4.320 0.004 0.000 0.296 58 A C -1.293 176.300 177.584 0.015 0.000 1.061 58 A CA -0.822 51.205 52.037 -0.015 0.000 0.689 58 A CB 0.895 19.834 19.000 -0.101 0.000 1.280 58 A HN 0.515 nan 8.150 nan 0.000 0.406 59 L N 2.800 124.036 121.223 0.023 0.000 2.292 59 L HA 0.492 4.834 4.340 0.004 0.000 0.284 59 L C -0.519 176.364 176.870 0.023 0.000 1.065 59 L CA -0.668 54.218 54.840 0.076 0.000 0.806 59 L CB 0.983 43.115 42.059 0.121 0.000 1.175 59 L HN 0.485 nan 8.230 nan 0.000 0.431 60 I N 4.134 124.706 120.570 0.003 0.000 2.460 60 I HA 0.521 4.693 4.170 0.004 0.000 0.298 60 I C -0.375 175.659 176.117 -0.139 0.000 0.989 60 I CA -0.491 60.735 61.300 -0.124 0.000 1.173 60 I CB 1.387 39.339 38.000 -0.081 0.000 1.338 60 I HN 0.464 nan 8.210 nan 0.000 0.456 61 F N 2.307 122.027 119.950 -0.384 0.000 2.669 61 F HA 0.660 5.189 4.527 0.003 0.000 0.315 61 F C 0.206 175.852 175.800 -0.257 0.000 1.109 61 F CA -0.318 57.409 58.000 -0.455 0.000 1.028 61 F CB 0.576 38.911 39.000 -1.108 0.000 1.287 61 F HN 0.807 nan 8.300 nan 0.000 0.452 62 G N 1.713 110.462 108.800 -0.085 0.000 2.614 62 G HA2 0.022 3.984 3.960 0.004 0.000 0.303 62 G HA3 0.022 3.984 3.960 0.004 0.000 0.303 62 G C 0.625 175.398 174.900 -0.212 0.000 1.270 62 G CA 0.989 46.031 45.100 -0.096 0.000 0.988 62 G HN 2.156 nan 8.290 nan 0.000 0.551 63 A N -0.379 122.317 122.820 -0.206 0.000 2.460 63 A HA 0.592 4.914 4.320 0.004 0.000 0.258 63 A C 0.961 178.377 177.584 -0.279 0.000 1.300 63 A CA 1.277 53.197 52.037 -0.196 0.000 0.913 63 A CB 0.093 19.026 19.000 -0.111 0.000 1.031 63 A HN 0.621 nan 8.150 nan 0.000 0.512 64 Q N -0.287 119.205 119.800 -0.513 0.000 2.962 64 Q HA 0.682 5.024 4.340 0.004 0.000 0.282 64 Q C -0.777 174.729 176.000 -0.824 0.000 1.058 64 Q CA -0.974 54.485 55.803 -0.573 0.000 0.854 64 Q CB 1.714 30.142 28.738 -0.515 0.000 1.441 64 Q HN 0.469 nan 8.270 nan 0.000 0.497 65 K N -0.968 119.099 120.400 -0.555 0.000 2.615 65 K HA 0.603 4.925 4.320 0.004 0.000 0.291 65 K C -1.685 174.914 176.600 -0.001 0.000 1.017 65 K CA -0.745 55.328 56.287 -0.355 0.000 0.882 65 K CB 1.017 33.349 32.500 -0.280 0.000 1.522 65 K HN 0.481 nan 8.250 nan 0.000 0.412 66 I N 2.033 122.649 120.570 0.077 0.000 2.468 66 I HA 0.261 4.433 4.170 0.004 0.000 0.284 66 I C -1.005 175.131 176.117 0.032 0.000 1.038 66 I CA -1.066 60.312 61.300 0.129 0.000 1.083 66 I CB 1.778 39.895 38.000 0.196 0.000 1.223 66 I HN 0.511 nan 8.210 nan 0.000 0.443 67 N N 6.878 125.585 118.700 0.011 0.000 2.530 67 N HA 0.404 5.146 4.740 0.004 0.000 0.273 67 N C -0.695 174.829 175.510 0.023 0.000 1.173 67 N CA -0.083 52.945 53.050 -0.036 0.000 0.967 67 N CB 1.378 39.805 38.487 -0.100 0.000 1.109 67 N HN 0.444 nan 8.380 nan 0.000 0.453 68 L N 1.740 122.976 121.223 0.022 0.000 2.282 68 L HA 0.290 4.633 4.340 0.004 0.000 0.288 68 L C 0.382 177.320 176.870 0.113 0.000 1.033 68 L CA -0.515 54.362 54.840 0.062 0.000 0.807 68 L CB 0.968 43.057 42.059 0.050 0.000 1.209 68 L HN 0.475 nan 8.230 nan 0.000 0.423 69 H N 3.733 122.813 119.070 0.017 0.000 2.762 69 H HA 0.216 4.774 4.556 0.003 0.000 0.310 69 H C -0.764 174.586 175.328 0.036 0.000 1.004 69 H CA -0.984 55.078 56.048 0.024 0.000 1.267 69 H CB 1.556 31.339 29.762 0.035 0.000 1.437 69 H HN 0.564 nan 8.280 nan 0.000 0.498 70 Q N 4.338 124.139 119.800 0.000 0.000 2.286 70 Q HA 0.021 4.363 4.340 0.004 0.000 0.267 70 Q C -0.192 175.642 176.000 -0.276 0.000 1.028 70 Q CA -0.277 55.469 55.803 -0.094 0.000 0.901 70 Q CB 0.687 29.427 28.738 0.004 0.000 1.183 70 Q HN 0.705 nan 8.270 nan 0.000 0.392 71 Q N 3.490 123.111 119.800 -0.299 0.000 2.479 71 Q HA 0.071 4.413 4.340 0.004 0.000 0.267 71 Q C -0.390 175.548 176.000 -0.104 0.000 1.071 71 Q CA 0.030 55.668 55.803 -0.274 0.000 0.935 71 Q CB 0.562 29.207 28.738 -0.155 0.000 1.295 71 Q HN 0.805 nan 8.270 nan 0.000 0.476 75 F N 1.451 121.384 119.950 -0.029 0.000 2.172 75 F HA -0.099 4.430 4.527 0.003 0.000 0.517 75 F C 0.786 176.541 175.800 -0.074 0.000 1.283 75 F CA 0.604 58.567 58.000 -0.061 0.000 1.659 75 F CB -0.461 38.479 39.000 -0.100 0.000 2.647 75 F HN 0.709 nan 8.300 nan 0.000 0.726 76 E N 4.424 124.527 120.200 -0.161 0.000 2.086 76 E HA -0.124 4.229 4.350 0.004 0.000 0.205 76 E C -1.412 175.163 176.600 -0.041 0.000 1.027 76 E CA 2.118 58.464 56.400 -0.091 0.000 0.830 76 E CB -0.677 28.948 29.700 -0.125 0.000 0.751 76 E HN 0.392 nan 8.360 nan 0.000 0.456 77 P HA -0.023 nan 4.420 nan 0.000 0.257 77 P C -0.878 176.452 177.300 0.052 0.000 1.269 77 P CA 0.720 63.836 63.100 0.025 0.000 1.122 77 P CB -0.417 31.318 31.700 0.059 0.000 1.285 78 K N 1.303 121.717 120.400 0.024 0.000 2.507 78 K HA 0.751 5.074 4.320 0.004 0.000 0.284 78 K C -0.791 175.830 176.600 0.034 0.000 1.038 78 K CA -1.248 55.050 56.287 0.018 0.000 0.903 78 K CB 0.883 33.373 32.500 -0.016 0.000 1.531 78 K HN 0.077 nan 8.250 nan 0.000 0.430 79 A N 0.780 123.630 122.820 0.050 0.000 2.448 79 A HA 0.169 4.491 4.320 0.004 0.000 0.239 79 A C 0.909 178.522 177.584 0.049 0.000 1.080 79 A CA 0.119 52.186 52.037 0.050 0.000 0.779 79 A CB 0.124 19.160 19.000 0.061 0.000 1.026 79 A HN 0.720 nan 8.150 nan 0.000 0.499 80 S N 0.193 115.915 115.700 0.038 0.000 2.399 80 S HA -0.067 4.406 4.470 0.004 0.000 0.231 80 S C 0.847 175.471 174.600 0.040 0.000 1.022 80 S CA 1.484 59.703 58.200 0.033 0.000 0.983 80 S CB -0.189 63.026 63.200 0.024 0.000 0.803 80 S HN 0.623 nan 8.310 nan 0.000 0.480 81 R N 1.065 121.592 120.500 0.044 0.000 2.585 81 R HA 0.298 4.640 4.340 0.004 0.000 0.278 81 R C -3.152 173.182 176.300 0.057 0.000 1.663 81 R CA -1.427 54.700 56.100 0.045 0.000 1.592 81 R CB 1.028 31.348 30.300 0.032 0.000 1.200 81 R HN 0.103 nan 8.270 nan 0.000 0.611 82 P HA -0.013 nan 4.420 nan 0.000 0.261 82 P C -0.760 176.572 177.300 0.054 0.000 1.183 82 P CA 0.481 63.643 63.100 0.104 0.000 0.761 82 P CB 0.849 32.656 31.700 0.178 0.000 0.785 83 T N 4.818 119.398 114.554 0.044 0.000 3.143 83 T HA 0.352 4.704 4.350 0.004 0.000 0.312 83 T C -2.743 171.968 174.700 0.017 0.000 0.986 83 T CA -1.423 60.690 62.100 0.022 0.000 1.024 83 T CB 1.353 70.235 68.868 0.024 0.000 1.030 83 T HN 0.090 nan 8.240 nan 0.000 0.448 84 P HA 0.349 nan 4.420 nan 0.000 0.271 84 P C 1.066 178.371 177.300 0.008 0.000 1.216 84 P CA 0.707 63.808 63.100 0.002 0.000 0.776 84 P CB 0.437 32.129 31.700 -0.014 0.000 0.881 85 G N 1.980 110.791 108.800 0.017 0.000 2.148 85 G HA2 -0.284 3.678 3.960 0.004 0.000 0.254 85 G HA3 -0.284 3.678 3.960 0.004 0.000 0.254 85 G C 0.818 175.730 174.900 0.020 0.000 0.981 85 G CA 0.569 45.676 45.100 0.013 0.000 0.670 85 G HN 0.626 nan 8.290 nan 0.000 0.528 86 S N -1.242 114.475 115.700 0.028 0.000 2.556 86 S HA 0.702 5.175 4.470 0.004 0.000 0.216 86 S C 1.228 175.849 174.600 0.035 0.000 0.970 86 S CA 1.098 59.315 58.200 0.028 0.000 0.912 86 S CB 0.643 63.860 63.200 0.028 0.000 0.790 86 S HN 1.795 nan 8.310 nan 0.000 0.504 87 A N 1.472 124.320 122.820 0.047 0.000 2.322 87 A HA 0.585 4.907 4.320 0.004 0.000 0.269 87 A C -0.233 177.380 177.584 0.050 0.000 1.094 87 A CA -0.366 51.702 52.037 0.052 0.000 0.807 87 A CB 0.400 19.446 19.000 0.076 0.000 1.047 87 A HN 0.307 nan 8.150 nan 0.000 0.487 88 D N 1.871 122.292 120.400 0.034 0.000 2.328 88 D HA 0.445 5.087 4.640 0.004 0.000 0.243 88 D C -1.277 175.015 176.300 -0.012 0.000 1.324 88 D CA -0.043 53.977 54.000 0.034 0.000 0.966 88 D CB 0.361 41.183 40.800 0.037 0.000 1.324 88 D HN 0.429 nan 8.370 nan 0.000 0.549 89 L N 1.191 122.382 121.223 -0.053 0.000 2.333 89 L HA 0.646 4.988 4.340 0.004 0.000 0.269 89 L C -0.151 176.536 176.870 -0.305 0.000 1.010 89 L CA -1.071 53.636 54.840 -0.222 0.000 0.818 89 L CB 2.434 44.266 42.059 -0.380 0.000 1.306 89 L HN 0.334 nan 8.230 nan 0.000 0.430 90 C N 1.994 121.054 119.300 -0.399 0.000 2.346 90 C HA 0.683 5.145 4.460 0.004 0.000 0.326 90 C C -0.671 174.103 174.990 -0.361 0.000 1.224 90 C CA -0.589 58.243 59.018 -0.310 0.000 1.408 90 C CB -0.243 27.392 27.740 -0.176 0.000 2.089 90 C HN 0.545 nan 8.230 nan 0.000 0.456 91 F N 6.287 126.227 119.950 -0.017 0.000 2.450 91 F HA 0.648 5.177 4.527 0.004 0.000 0.332 91 F C 0.455 176.262 175.800 0.012 0.000 1.093 91 F CA -0.987 57.016 58.000 0.006 0.000 1.003 91 F CB 0.973 39.969 39.000 -0.006 0.000 1.151 91 F HN 0.273 nan 8.300 nan 0.000 0.474 92 I N 1.586 122.311 120.570 0.258 0.000 2.428 92 I HA 0.329 4.501 4.170 0.004 0.000 0.296 92 I C 0.277 176.496 176.117 0.170 0.000 0.985 92 I CA -0.198 61.215 61.300 0.188 0.000 1.260 92 I CB 1.394 39.537 38.000 0.238 0.000 1.389 92 I HN 0.513 nan 8.210 nan 0.000 0.484 93 T N 2.508 117.135 114.554 0.122 0.000 2.907 93 T HA 0.358 4.710 4.350 0.004 0.000 0.292 93 T C 0.755 175.507 174.700 0.087 0.000 1.043 93 T CA -0.394 61.763 62.100 0.094 0.000 1.003 93 T CB 1.187 70.089 68.868 0.057 0.000 1.084 93 T HN 0.681 nan 8.240 nan 0.000 0.483 94 S N 1.573 117.318 115.700 0.074 0.000 2.535 94 S HA 0.177 4.649 4.470 0.004 0.000 0.214 94 S C 0.754 175.381 174.600 0.046 0.000 0.980 94 S CA -0.342 57.897 58.200 0.064 0.000 0.907 94 S CB -0.171 63.062 63.200 0.056 0.000 0.790 94 S HN 0.702 nan 8.310 nan 0.000 0.510 95 T N 4.872 119.448 114.554 0.037 0.000 2.907 95 T HA 0.342 4.695 4.350 0.004 0.000 0.298 95 T C -2.724 171.988 174.700 0.020 0.000 1.017 95 T CA -1.050 61.063 62.100 0.023 0.000 1.118 95 T CB 0.672 69.548 68.868 0.013 0.000 0.948 95 T HN 0.081 nan 8.240 nan 0.000 0.531 96 P HA 0.032 nan 4.420 nan 0.000 0.261 96 P C 0.879 178.182 177.300 0.006 0.000 1.173 96 P CA -0.148 62.959 63.100 0.012 0.000 0.760 96 P CB 0.305 32.011 31.700 0.009 0.000 0.783 97 I N 4.190 124.763 120.570 0.005 0.000 2.248 97 I HA -0.294 3.878 4.170 0.004 0.000 0.248 97 I C 1.494 177.608 176.117 -0.004 0.000 1.107 97 I CA 1.833 63.131 61.300 -0.003 0.000 1.373 97 I CB -0.482 37.514 38.000 -0.007 0.000 1.055 97 I HN 0.300 nan 8.210 nan 0.000 0.418 98 N N 0.647 119.346 118.700 -0.001 0.000 2.244 98 N HA -0.142 4.600 4.740 0.004 0.000 0.183 98 N C 1.429 176.936 175.510 -0.004 0.000 1.016 98 N CA 1.322 54.371 53.050 -0.001 0.000 0.866 98 N CB -0.464 38.024 38.487 0.001 0.000 0.980 98 N HN 0.428 nan 8.380 nan 0.000 0.430 99 D N 0.111 120.508 120.400 -0.005 0.000 2.149 99 D HA -0.027 4.615 4.640 0.004 0.000 0.201 99 D C 1.991 178.282 176.300 -0.016 0.000 0.972 99 D CA 0.438 54.433 54.000 -0.008 0.000 0.835 99 D CB -0.074 40.722 40.800 -0.006 0.000 0.966 99 D HN 0.031 nan 8.370 nan 0.000 0.476 100 V N 0.869 120.773 119.914 -0.017 0.000 2.358 100 V HA -0.183 3.939 4.120 0.004 0.000 0.246 100 V C 2.687 178.764 176.094 -0.029 0.000 1.047 100 V CA 0.876 63.160 62.300 -0.028 0.000 1.035 100 V CB -0.434 31.373 31.823 -0.026 0.000 0.658 100 V HN 0.038 nan 8.190 nan 0.000 0.452 101 V N -0.280 119.623 119.914 -0.018 0.000 2.255 101 V HA -0.296 3.826 4.120 0.004 0.000 0.247 101 V C 2.680 178.765 176.094 -0.015 0.000 1.051 101 V CA 2.526 64.819 62.300 -0.012 0.000 1.018 101 V CB -0.851 30.971 31.823 -0.002 0.000 0.641 101 V HN 0.606 nan 8.190 nan 0.000 0.445 102 S N -0.817 114.874 115.700 -0.014 0.000 2.359 102 S HA -0.267 4.205 4.470 0.004 0.000 0.224 102 S C 1.979 176.565 174.600 -0.024 0.000 1.035 102 S CA 2.115 60.306 58.200 -0.015 0.000 1.018 102 S CB -0.294 62.899 63.200 -0.012 0.000 0.876 102 S HN 0.718 nan 8.310 nan 0.000 0.448 103 E N 0.301 120.482 120.200 -0.031 0.000 2.058 103 E HA -0.128 4.224 4.350 0.004 0.000 0.194 103 E C 2.071 178.638 176.600 -0.056 0.000 0.997 103 E CA 1.586 57.959 56.400 -0.045 0.000 0.801 103 E CB -0.273 29.395 29.700 -0.053 0.000 0.746 103 E HN 0.568 nan 8.360 nan 0.000 0.450 104 I N 0.959 121.495 120.570 -0.057 0.000 2.226 104 I HA -0.301 3.872 4.170 0.004 0.000 0.245 104 I C 2.372 178.466 176.117 -0.038 0.000 1.100 104 I CA 1.012 62.275 61.300 -0.061 0.000 1.374 104 I CB -0.213 37.758 38.000 -0.047 0.000 1.057 104 I HN 0.132 nan 8.210 nan 0.000 0.413 105 L N -0.013 121.196 121.223 -0.024 0.000 2.046 105 L HA -0.252 4.090 4.340 0.004 0.000 0.208 105 L C 2.631 179.489 176.870 -0.019 0.000 1.077 105 L CA 1.497 56.329 54.840 -0.015 0.000 0.747 105 L CB -0.589 41.464 42.059 -0.009 0.000 0.896 105 L HN 0.327 nan 8.230 nan 0.000 0.432 106 Q N -0.418 119.367 119.800 -0.025 0.000 2.291 106 Q HA -0.151 4.191 4.340 0.004 0.000 0.206 106 Q C 2.076 178.057 176.000 -0.031 0.000 0.976 106 Q CA 1.273 57.061 55.803 -0.025 0.000 0.875 106 Q CB -0.171 28.551 28.738 -0.027 0.000 0.927 106 Q HN 0.539 nan 8.270 nan 0.000 0.450 107 A N 0.161 122.955 122.820 -0.043 0.000 2.238 107 A HA 0.263 4.585 4.320 0.004 0.000 0.208 107 A C 1.446 179.012 177.584 -0.031 0.000 1.177 107 A CA 0.703 52.709 52.037 -0.053 0.000 0.804 107 A CB -0.330 18.614 19.000 -0.094 0.000 0.823 107 A HN 0.438 nan 8.150 nan 0.000 0.482 108 G N -0.789 108.000 108.800 -0.018 0.000 2.147 108 G HA2 -0.185 3.777 3.960 0.004 0.000 0.244 108 G HA3 -0.185 3.777 3.960 0.004 0.000 0.244 108 G C -0.114 174.792 174.900 0.009 0.000 1.005 108 G CA 0.272 45.369 45.100 -0.004 0.000 0.713 108 G HN 0.327 nan 8.290 nan 0.000 0.515 109 I N 1.199 121.775 120.570 0.009 0.000 2.336 109 I HA 0.451 4.623 4.170 0.004 0.000 0.292 109 I C 0.972 177.105 176.117 0.027 0.000 0.991 109 I CA -0.848 60.473 61.300 0.035 0.000 1.227 109 I CB 1.261 39.291 38.000 0.050 0.000 1.366 109 I HN 0.188 nan 8.210 nan 0.000 0.466 110 S N 6.801 122.518 115.700 0.028 0.000 2.564 110 S HA 0.430 4.902 4.470 0.004 0.000 0.278 110 S C -0.161 174.458 174.600 0.031 0.000 1.333 110 S CA -0.359 57.853 58.200 0.021 0.000 1.048 110 S CB 0.257 63.464 63.200 0.012 0.000 0.900 110 S HN 0.373 nan 8.310 nan 0.000 0.505 111 I N 5.377 125.964 120.570 0.028 0.000 2.331 111 I HA 0.196 4.368 4.170 0.004 0.000 0.292 111 I C 0.986 177.128 176.117 0.041 0.000 0.998 111 I CA -0.584 60.743 61.300 0.044 0.000 1.267 111 I CB 1.724 39.748 38.000 0.040 0.000 1.386 111 I HN 0.502 nan 8.210 nan 0.000 0.476 112 V N 4.464 124.415 119.914 0.062 0.000 2.488 112 V HA 0.001 4.123 4.120 0.004 0.000 0.246 112 V C 0.735 176.831 176.094 0.003 0.000 1.046 112 V CA 1.378 63.694 62.300 0.027 0.000 1.053 112 V CB -0.443 31.399 31.823 0.032 0.000 0.679 112 V HN 0.855 nan 8.190 nan 0.000 0.458 113 E N -2.503 117.734 120.200 0.063 0.000 2.403 113 E HA 0.471 4.823 4.350 0.004 0.000 0.280 113 E C -0.541 176.154 176.600 0.159 0.000 1.101 113 E CA 0.137 56.564 56.400 0.045 0.000 0.856 113 E CB 1.854 31.492 29.700 -0.104 0.000 1.303 113 E HN 0.365 nan 8.360 nan 0.000 0.441 114 G N 1.527 110.394 108.800 0.112 0.000 2.603 114 G HA2 -0.086 3.877 3.960 0.004 0.000 0.686 114 G HA3 -0.086 3.877 3.960 0.004 0.000 0.686 114 G C -2.816 172.121 174.900 0.061 0.000 1.286 114 G CA -0.706 44.463 45.100 0.116 0.000 0.871 114 G HN 0.407 nan 8.290 nan 0.000 0.568 115 P HA 0.446 nan 4.420 nan 0.000 0.264 115 P C -0.386 176.942 177.300 0.047 0.000 1.193 115 P CA -0.109 63.014 63.100 0.038 0.000 0.763 115 P CB 1.447 33.157 31.700 0.018 0.000 0.810 116 V N 2.715 122.667 119.914 0.063 0.000 2.851 116 V HA 0.219 4.341 4.120 0.004 0.000 0.307 116 V C -0.516 175.606 176.094 0.047 0.000 1.129 116 V CA -0.916 61.422 62.300 0.062 0.000 0.932 116 V CB 2.047 33.925 31.823 0.091 0.000 1.024 116 V HN 0.510 nan 8.190 nan 0.000 0.426 117 E N 5.602 125.818 120.200 0.026 0.000 2.376 117 E HA 0.319 4.671 4.350 0.004 0.000 0.266 117 E C -0.496 176.113 176.600 0.015 0.000 1.009 117 E CA -0.077 56.327 56.400 0.008 0.000 0.902 117 E CB 0.514 30.217 29.700 0.006 0.000 0.972 117 E HN 0.513 nan 8.360 nan 0.000 0.439 118 R N 1.971 122.465 120.500 -0.010 0.000 2.885 118 R HA 0.379 4.721 4.340 0.004 0.000 0.260 118 R C -1.007 175.272 176.300 -0.034 0.000 1.107 118 R CA -0.791 55.307 56.100 -0.003 0.000 0.978 118 R CB 1.692 31.999 30.300 0.011 0.000 1.227 118 R HN 0.425 nan 8.270 nan 0.000 0.473 119 T N 0.948 115.491 114.554 -0.019 0.000 2.753 119 T HA 0.405 4.757 4.350 0.004 0.000 0.297 119 T C 0.288 174.965 174.700 -0.037 0.000 0.981 119 T CA -0.390 61.700 62.100 -0.017 0.000 0.956 119 T CB 1.192 70.065 68.868 0.009 0.000 0.936 119 T HN 0.625 nan 8.240 nan 0.000 0.463 120 G N 1.275 110.033 108.800 -0.071 0.000 2.547 120 G HA2 0.511 4.473 3.960 0.004 0.000 0.291 120 G HA3 0.511 4.473 3.960 0.004 0.000 0.291 120 G C 1.177 176.136 174.900 0.099 0.000 1.211 120 G CA -0.308 44.751 45.100 -0.069 0.000 0.950 120 G HN 0.752 nan 8.290 nan 0.000 0.504 121 A N -0.953 121.965 122.820 0.163 0.000 1.978 121 A HA 0.073 4.396 4.320 0.004 0.000 0.220 121 A C 1.791 179.462 177.584 0.145 0.000 1.170 121 A CA 2.195 54.313 52.037 0.134 0.000 0.636 121 A CB -0.177 18.894 19.000 0.119 0.000 0.810 121 A HN 0.562 nan 8.150 nan 0.000 0.448 122 T N -1.603 113.096 114.554 0.242 0.000 3.288 122 T HA 0.535 4.887 4.350 0.004 0.000 0.293 122 T C 0.208 175.031 174.700 0.204 0.000 1.008 122 T CA 0.431 62.612 62.100 0.136 0.000 0.929 122 T CB 0.539 69.401 68.868 -0.009 0.000 1.152 122 T HN 1.083 nan 8.240 nan 0.000 0.517 123 G N 0.845 109.844 108.800 0.331 0.000 2.324 123 G HA2 0.384 4.346 3.960 0.004 0.000 0.293 123 G HA3 0.384 4.346 3.960 0.004 0.000 0.293 123 G C -2.098 172.909 174.900 0.178 0.000 1.297 123 G CA -0.945 44.322 45.100 0.278 0.000 0.853 123 G HN -0.018 nan 8.290 nan 0.000 0.535 124 E N 0.029 120.291 120.200 0.103 0.000 2.354 124 E HA 0.587 4.939 4.350 0.004 0.000 0.269 124 E C 0.649 177.177 176.600 -0.119 0.000 1.036 124 E CA -0.196 56.202 56.400 -0.005 0.000 0.876 124 E CB 1.445 31.155 29.700 0.017 0.000 1.009 124 E HN 0.824 nan 8.360 nan 0.000 0.416 128 I N 2.034 122.503 120.570 -0.168 0.000 2.619 128 I HA 0.575 4.747 4.170 0.004 0.000 0.292 128 I C -1.713 174.339 176.117 -0.109 0.000 1.100 128 I CA -0.251 61.035 61.300 -0.023 0.000 1.043 128 I CB 1.481 39.471 38.000 -0.016 0.000 1.239 128 I HN 0.615 nan 8.210 nan 0.000 0.420 129 Y N 6.278 126.583 120.300 0.008 0.000 2.429 129 Y HA 0.804 5.355 4.550 0.003 0.000 0.342 129 Y C 0.145 176.056 175.900 0.018 0.000 1.004 129 Y CA -0.975 57.134 58.100 0.016 0.000 1.075 129 Y CB 1.635 40.099 38.460 0.006 0.000 1.214 129 Y HN 0.398 nan 8.280 nan 0.000 0.455 130 I N -1.065 119.614 120.570 0.181 0.000 3.191 130 I HA 0.785 4.957 4.170 0.004 0.000 0.313 130 I C -1.267 174.908 176.117 0.097 0.000 1.193 130 I CA -1.523 59.850 61.300 0.121 0.000 0.968 130 I CB 2.886 40.957 38.000 0.119 0.000 1.262 130 I HN 0.446 nan 8.210 nan 0.000 0.456 131 R N 1.285 121.801 120.500 0.028 0.000 2.711 131 R HA 0.421 4.764 4.340 0.004 0.000 0.284 131 R C -1.321 174.811 176.300 -0.281 0.000 0.968 131 R CA -0.787 55.276 56.100 -0.060 0.000 0.924 131 R CB 1.801 32.062 30.300 -0.065 0.000 1.162 131 R HN 0.799 nan 8.270 nan 0.000 0.465 132 D N 1.775 121.923 120.400 -0.421 0.000 2.466 132 D HA 0.201 4.843 4.640 0.004 0.000 0.262 132 D C -1.817 174.072 176.300 -0.686 0.000 1.177 132 D CA -2.065 51.298 54.000 -1.061 0.000 1.035 132 D CB 0.175 40.573 40.800 -0.670 0.000 1.105 132 D HN 0.067 nan 8.370 nan 0.000 0.551 133 P HA -0.151 nan 4.420 nan 0.000 0.218 133 P C 0.459 177.657 177.300 -0.170 0.000 1.154 133 P CA 1.421 64.331 63.100 -0.316 0.000 0.872 133 P CB 0.121 31.705 31.700 -0.193 0.000 0.790 134 D N -2.649 117.677 120.400 -0.124 0.000 2.340 134 D HA 0.099 4.742 4.640 0.004 0.000 0.220 134 D C 1.460 177.726 176.300 -0.057 0.000 1.039 134 D CA 1.091 55.054 54.000 -0.061 0.000 0.866 134 D CB 0.032 40.822 40.800 -0.016 0.000 0.913 134 D HN 0.203 nan 8.370 nan 0.000 0.523 135 G N 1.312 110.059 108.800 -0.089 0.000 2.159 135 G HA2 -0.249 3.713 3.960 0.004 0.000 0.227 135 G HA3 -0.249 3.713 3.960 0.004 0.000 0.227 135 G C 0.076 174.960 174.900 -0.027 0.000 0.986 135 G CA -0.417 44.647 45.100 -0.060 0.000 0.651 135 G HN 0.308 nan 8.290 nan 0.000 0.523 136 N N -0.192 118.501 118.700 -0.011 0.000 2.441 136 N HA 0.420 5.163 4.740 0.004 0.000 0.251 136 N C -0.041 175.499 175.510 0.050 0.000 1.242 136 N CA -0.307 52.768 53.050 0.042 0.000 0.898 136 N CB 0.876 39.426 38.487 0.105 0.000 1.100 136 N HN 0.233 nan 8.380 nan 0.000 0.443 137 L N 3.513 124.781 121.223 0.074 0.000 2.276 137 L HA 0.387 4.729 4.340 0.004 0.000 0.286 137 L C -1.114 175.835 176.870 0.131 0.000 1.061 137 L CA -0.135 54.770 54.840 0.107 0.000 0.807 137 L CB 0.449 42.581 42.059 0.120 0.000 1.177 137 L HN 0.454 nan 8.230 nan 0.000 0.429 138 I N 4.984 125.645 120.570 0.151 0.000 2.382 138 I HA 0.338 4.510 4.170 0.004 0.000 0.286 138 I C -0.098 176.058 176.117 0.065 0.000 1.002 138 I CA -0.334 61.061 61.300 0.158 0.000 1.135 138 I CB 1.448 39.599 38.000 0.252 0.000 1.288 138 I HN 0.654 nan 8.210 nan 0.000 0.448 139 E N 6.812 126.972 120.200 -0.066 0.000 2.081 139 E HA 0.382 4.734 4.350 0.004 0.000 0.276 139 E C -1.036 175.465 176.600 -0.165 0.000 0.950 139 E CA -0.633 55.561 56.400 -0.344 0.000 0.776 139 E CB 1.160 30.556 29.700 -0.507 0.000 1.094 139 E HN 0.323 nan 8.360 nan 0.000 0.402 140 I N 3.378 123.864 120.570 -0.140 0.000 2.321 140 I HA 0.268 4.440 4.170 0.004 0.000 0.291 140 I C -0.075 175.983 176.117 -0.098 0.000 0.998 140 I CA -0.336 60.945 61.300 -0.031 0.000 1.227 140 I CB 1.001 38.993 38.000 -0.013 0.000 1.368 140 I HN 0.380 nan 8.210 nan 0.000 0.466 141 S N 5.776 121.438 115.700 -0.063 0.000 2.595 141 S HA 0.593 5.065 4.470 0.004 0.000 0.281 141 S C -0.727 173.842 174.600 -0.052 0.000 1.117 141 S CA -0.759 57.380 58.200 -0.103 0.000 0.873 141 S CB 3.031 66.122 63.200 -0.182 0.000 1.108 141 S HN 0.618 nan 8.310 nan 0.000 0.477 142 Q N 0.801 120.557 119.800 -0.072 0.000 2.347 142 Q HA 0.455 4.797 4.340 0.004 0.000 0.271 142 Q C -1.878 174.097 176.000 -0.042 0.000 1.064 142 Q CA -0.589 55.214 55.803 -0.001 0.000 0.800 142 Q CB 1.232 29.982 28.738 0.021 0.000 1.304 142 Q HN 0.711 nan 8.270 nan 0.000 0.438 143 Y N 1.231 121.539 120.300 0.014 0.000 2.411 143 Y HA 0.135 4.686 4.550 0.002 0.000 0.333 143 Y C 0.593 176.500 175.900 0.012 0.000 1.186 143 Y CA 0.081 58.189 58.100 0.013 0.000 1.381 143 Y CB 0.915 39.384 38.460 0.015 0.000 1.273 143 Y HN 0.377 nan 8.280 nan 0.000 0.546 144 V N 0.000 119.999 119.914 0.141 0.000 2.409 144 V HA 0.000 4.122 4.120 0.004 0.000 0.244 144 V CA 0.000 62.354 62.300 0.090 0.000 1.235 144 V CB 0.000 31.855 31.823 0.053 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556