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 2qbj_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 2.858 122.453 119.600 -0.010 0.000 3.183 2 M HA 0.156 4.636 4.480 -0.000 0.000 0.266 2 M C 1.187 177.480 176.300 -0.013 0.000 1.649 2 M CA 0.614 55.907 55.300 -0.012 0.000 1.654 2 M CB -0.917 31.677 32.600 -0.011 0.000 1.479 2 M HN 0.694 nan 8.290 nan 0.000 0.499 3 Q N 0.274 120.065 119.800 -0.015 0.000 2.408 3 Q HA 0.079 4.419 4.340 -0.000 0.000 0.205 3 Q C -0.152 175.837 176.000 -0.019 0.000 0.919 3 Q CA 0.351 56.146 55.803 -0.015 0.000 0.932 3 Q CB 0.633 29.363 28.738 -0.014 0.000 1.058 3 Q HN 0.555 nan 8.270 nan 0.000 0.517 4 D N 0.261 120.647 120.400 -0.023 0.000 2.336 4 D HA 0.112 4.752 4.640 -0.000 0.000 0.248 4 D C -1.974 174.307 176.300 -0.031 0.000 1.326 4 D CA -1.908 52.074 54.000 -0.030 0.000 0.973 4 D CB 1.577 42.354 40.800 -0.038 0.000 1.255 4 D HN -0.157 nan 8.370 nan 0.000 0.558 5 P HA -0.096 nan 4.420 nan 0.000 0.216 5 P C 1.790 179.068 177.300 -0.037 0.000 1.153 5 P CA 0.229 63.312 63.100 -0.028 0.000 0.844 5 P CB 0.732 32.418 31.700 -0.023 0.000 0.787 6 I N 1.094 121.638 120.570 -0.044 0.000 2.151 6 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 6 I C 2.675 178.756 176.117 -0.060 0.000 1.080 6 I CA 1.495 62.762 61.300 -0.056 0.000 1.339 6 I CB -2.017 35.945 38.000 -0.064 0.000 1.039 6 I HN -0.053 nan 8.210 nan 0.000 0.409 7 A N 0.491 123.275 122.820 -0.060 0.000 1.903 7 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 7 A C 2.239 179.792 177.584 -0.052 0.000 1.191 7 A CA 2.326 54.326 52.037 -0.061 0.000 0.638 7 A CB -0.987 17.980 19.000 -0.056 0.000 0.823 7 A HN 0.528 nan 8.150 nan 0.000 0.451 8 D N -0.817 119.558 120.400 -0.042 0.000 2.116 8 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 8 D C 1.950 178.229 176.300 -0.036 0.000 0.998 8 D CA 1.931 55.911 54.000 -0.033 0.000 0.836 8 D CB -0.212 40.572 40.800 -0.026 0.000 0.951 8 D HN 0.513 nan 8.370 nan 0.000 0.449 9 M N 0.234 119.809 119.600 -0.042 0.000 2.065 9 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 9 M C 2.444 178.711 176.300 -0.055 0.000 1.071 9 M CA 1.483 56.755 55.300 -0.047 0.000 1.109 9 M CB -0.151 32.414 32.600 -0.059 0.000 1.313 9 M HN 0.034 nan 8.290 nan 0.000 0.408 10 L N -0.475 120.708 121.223 -0.067 0.000 1.990 10 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 10 L C 2.689 179.520 176.870 -0.065 0.000 1.072 10 L CA 2.085 56.878 54.840 -0.078 0.000 0.755 10 L CB -2.144 39.860 42.059 -0.091 0.000 0.889 10 L HN 0.495 nan 8.230 nan 0.000 0.432 11 T N -1.997 112.524 114.554 -0.055 0.000 2.684 11 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 11 T C 2.036 176.717 174.700 -0.032 0.000 1.036 11 T CA 1.327 63.401 62.100 -0.043 0.000 1.148 11 T CB -0.441 68.404 68.868 -0.037 0.000 0.863 11 T HN 0.204 nan 8.240 nan 0.000 0.436 12 R N 0.562 121.046 120.500 -0.027 0.000 2.103 12 R HA -0.021 4.319 4.340 -0.000 0.000 0.242 12 R C 2.570 178.863 176.300 -0.012 0.000 1.142 12 R CA 1.839 57.931 56.100 -0.015 0.000 0.960 12 R CB -0.617 29.676 30.300 -0.012 0.000 0.858 12 R HN 0.522 nan 8.270 nan 0.000 0.439 13 I N 0.527 121.082 120.570 -0.025 0.000 2.099 13 I HA -0.366 3.804 4.170 -0.000 0.000 0.239 13 I C 2.663 178.761 176.117 -0.030 0.000 1.066 13 I CA 1.825 63.110 61.300 -0.026 0.000 1.324 13 I CB -0.470 37.501 38.000 -0.048 0.000 1.037 13 I HN 0.269 nan 8.210 nan 0.000 0.401 14 R N 1.369 121.844 120.500 -0.042 0.000 2.083 14 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 14 R C 1.939 178.229 176.300 -0.015 0.000 1.137 14 R CA 1.943 58.019 56.100 -0.039 0.000 0.951 14 R CB -0.785 29.488 30.300 -0.045 0.000 0.851 14 R HN 0.333 nan 8.270 nan 0.000 0.434 15 N N 0.741 119.436 118.700 -0.008 0.000 2.149 15 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 15 N C 1.903 177.427 175.510 0.025 0.000 1.019 15 N CA 1.706 54.760 53.050 0.006 0.000 0.857 15 N CB -0.544 37.945 38.487 0.003 0.000 0.997 15 N HN 0.548 nan 8.380 nan 0.000 0.426 16 G N 1.449 110.266 108.800 0.029 0.000 2.414 16 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 16 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 16 G C 1.418 176.379 174.900 0.101 0.000 1.188 16 G CA 0.316 45.453 45.100 0.062 0.000 0.783 16 G HN 0.247 nan 8.290 nan 0.000 0.537 17 Q N 0.497 120.328 119.800 0.052 0.000 2.197 17 Q HA -0.162 4.178 4.340 -0.000 0.000 0.207 17 Q C 2.909 178.977 176.000 0.114 0.000 0.984 17 Q CA 1.452 57.269 55.803 0.023 0.000 0.869 17 Q CB -0.434 28.230 28.738 -0.123 0.000 0.906 17 Q HN 0.491 nan 8.270 nan 0.000 0.426 18 A N 0.936 123.800 122.820 0.073 0.000 1.873 18 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 18 A C 2.143 179.780 177.584 0.089 0.000 1.186 18 A CA 1.554 53.634 52.037 0.071 0.000 0.616 18 A CB -0.404 18.619 19.000 0.039 0.000 0.823 18 A HN 0.345 nan 8.150 nan 0.000 0.442 19 A N -0.776 122.095 122.820 0.087 0.000 2.251 19 A HA 0.205 4.525 4.320 -0.000 0.000 0.209 19 A C 0.635 178.272 177.584 0.089 0.000 1.187 19 A CA 0.522 52.602 52.037 0.072 0.000 0.823 19 A CB -0.479 18.552 19.000 0.052 0.000 0.846 19 A HN 0.574 nan 8.150 nan 0.000 0.486 20 N N -0.275 118.528 118.700 0.172 0.000 2.725 20 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 20 N C -0.703 174.852 175.510 0.075 0.000 1.103 20 N CA 0.937 54.085 53.050 0.163 0.000 0.707 20 N CB -1.188 37.290 38.487 -0.015 0.000 1.043 20 N HN 0.471 nan 8.380 nan 0.000 0.553 21 K N 0.820 121.310 120.400 0.150 0.000 2.451 21 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 21 K C 1.562 178.236 176.600 0.123 0.000 1.020 21 K CA 0.664 57.010 56.287 0.098 0.000 1.008 21 K CB 0.686 33.241 32.500 0.093 0.000 0.917 21 K HN 0.262 nan 8.250 nan 0.000 0.478 22 A N 3.601 126.453 122.820 0.054 0.000 1.863 22 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 22 A C 1.120 178.782 177.584 0.130 0.000 1.233 22 A CA 2.613 54.685 52.037 0.058 0.000 0.655 22 A CB -0.301 18.718 19.000 0.030 0.000 0.839 22 A HN 0.826 nan 8.150 nan 0.000 0.454 23 A N -3.415 119.466 122.820 0.103 0.000 3.886 23 A HA 0.750 5.070 4.320 -0.000 0.000 0.217 23 A C -0.508 177.127 177.584 0.084 0.000 0.876 23 A CA 0.289 52.390 52.037 0.106 0.000 0.726 23 A CB 0.550 19.604 19.000 0.089 0.000 1.479 23 A HN 1.748 nan 8.150 nan 0.000 0.792 24 V N -0.647 119.309 119.914 0.070 0.000 3.174 24 V HA 0.598 4.718 4.120 -0.000 0.000 0.280 24 V C -1.060 175.063 176.094 0.048 0.000 1.554 24 V CA 0.371 62.703 62.300 0.052 0.000 1.016 24 V CB 1.936 33.785 31.823 0.044 0.000 1.197 24 V HN 1.807 nan 8.190 nan 0.000 0.453 25 T N 3.461 118.037 114.554 0.037 0.000 2.888 25 T HA 0.963 5.313 4.350 -0.000 0.000 0.288 25 T C -0.546 174.167 174.700 0.023 0.000 1.063 25 T CA -0.387 61.733 62.100 0.035 0.000 1.010 25 T CB 1.993 70.882 68.868 0.034 0.000 1.214 25 T HN 1.915 nan 8.240 nan 0.000 0.533 26 M N -2.014 117.598 119.600 0.021 0.000 3.098 26 M HA 0.380 4.860 4.480 -0.000 0.000 0.257 26 M C -3.321 172.987 176.300 0.012 0.000 0.904 26 M CA -1.622 53.685 55.300 0.011 0.000 0.791 26 M CB 1.194 33.795 32.600 0.002 0.000 1.609 26 M HN 0.394 nan 8.290 nan 0.000 0.571 27 P HA 0.105 nan 4.420 nan 0.000 0.268 27 P C 0.052 177.356 177.300 0.006 0.000 1.282 27 P CA 0.451 63.556 63.100 0.008 0.000 0.880 27 P CB 0.390 32.093 31.700 0.004 0.000 0.971 28 S N 3.159 118.867 115.700 0.014 0.000 2.606 28 S HA 0.482 4.952 4.470 -0.000 0.000 0.257 28 S C 0.215 174.819 174.600 0.007 0.000 1.327 28 S CA -0.091 58.115 58.200 0.011 0.000 0.984 28 S CB 0.097 63.316 63.200 0.032 0.000 0.941 28 S HN 0.670 nan 8.310 nan 0.000 0.576 29 S N -0.658 115.044 115.700 0.002 0.000 2.586 29 S HA 0.354 4.824 4.470 -0.000 0.000 0.277 29 S C 0.226 174.825 174.600 -0.002 0.000 1.131 29 S CA -0.693 57.508 58.200 0.002 0.000 0.848 29 S CB 1.112 64.309 63.200 -0.004 0.000 1.091 29 S HN 0.883 nan 8.310 nan 0.000 0.453 30 K N -0.130 120.273 120.400 0.004 0.000 2.007 30 K HA -0.260 4.060 4.320 -0.000 0.000 0.231 30 K C 1.825 178.420 176.600 -0.008 0.000 1.044 30 K CA 2.371 58.661 56.287 0.005 0.000 0.996 30 K CB -0.561 31.943 32.500 0.007 0.000 0.738 30 K HN 0.574 nan 8.250 nan 0.000 0.447 31 L N 1.708 122.922 121.223 -0.013 0.000 2.013 31 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 31 L C 2.212 179.055 176.870 -0.046 0.000 1.073 31 L CA 1.867 56.692 54.840 -0.025 0.000 0.753 31 L CB -0.454 41.592 42.059 -0.023 0.000 0.890 31 L HN 0.224 nan 8.230 nan 0.000 0.432 32 K N -1.171 119.201 120.400 -0.047 0.000 2.044 32 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 32 K C 1.894 178.427 176.600 -0.112 0.000 1.049 32 K CA 1.931 58.177 56.287 -0.069 0.000 0.927 32 K CB -0.450 32.019 32.500 -0.051 0.000 0.713 32 K HN 0.290 nan 8.250 nan 0.000 0.443 33 V N 1.318 121.177 119.914 -0.092 0.000 2.220 33 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 33 V C 2.433 178.415 176.094 -0.187 0.000 1.049 33 V CA 2.093 64.309 62.300 -0.139 0.000 1.003 33 V CB -1.020 30.800 31.823 -0.006 0.000 0.634 33 V HN 0.389 nan 8.190 nan 0.000 0.444 34 A N 0.342 123.113 122.820 -0.083 0.000 1.896 34 A HA -0.290 4.029 4.320 -0.000 0.000 0.220 34 A C 2.178 179.704 177.584 -0.097 0.000 1.206 34 A CA 2.689 54.691 52.037 -0.059 0.000 0.647 34 A CB -0.828 18.158 19.000 -0.025 0.000 0.828 34 A HN 0.562 nan 8.150 nan 0.000 0.455 35 I N -0.399 120.107 120.570 -0.106 0.000 2.208 35 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 35 I C 2.950 178.971 176.117 -0.160 0.000 1.097 35 I CA 1.197 62.433 61.300 -0.106 0.000 1.363 35 I CB -0.503 37.439 38.000 -0.097 0.000 1.051 35 I HN 0.379 nan 8.210 nan 0.000 0.413 36 A N 0.639 123.291 122.820 -0.280 0.000 1.933 36 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 36 A C 2.171 179.447 177.584 -0.512 0.000 1.175 36 A CA 2.176 53.945 52.037 -0.448 0.000 0.628 36 A CB -1.078 17.490 19.000 -0.720 0.000 0.814 36 A HN 0.575 nan 8.150 nan 0.000 0.444 37 N N -0.065 118.358 118.700 -0.462 0.000 2.058 37 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 37 N C 1.714 177.240 175.510 0.028 0.000 1.037 37 N CA 1.829 54.820 53.050 -0.098 0.000 0.848 37 N CB -0.147 38.375 38.487 0.058 0.000 1.021 37 N HN 0.227 nan 8.380 nan 0.000 0.422 38 V N 2.152 122.066 119.914 -0.000 0.000 2.282 38 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 38 V C 2.416 178.570 176.094 0.101 0.000 1.057 38 V CA 1.570 63.898 62.300 0.047 0.000 1.032 38 V CB -0.757 31.084 31.823 0.030 0.000 0.645 38 V HN 0.352 nan 8.190 nan 0.000 0.447 39 L N -0.180 121.093 121.223 0.084 0.000 2.127 39 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 39 L C 2.571 179.564 176.870 0.206 0.000 1.089 39 L CA 2.151 57.109 54.840 0.197 0.000 0.757 39 L CB -0.687 41.420 42.059 0.080 0.000 0.899 39 L HN 0.366 nan 8.230 nan 0.000 0.434 40 K N 0.072 120.560 120.400 0.145 0.000 2.044 40 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 40 K C 1.998 178.661 176.600 0.105 0.000 1.049 40 K CA 0.894 57.281 56.287 0.167 0.000 0.945 40 K CB 0.127 32.812 32.500 0.309 0.000 0.724 40 K HN 0.175 nan 8.250 nan 0.000 0.440 41 E N 0.838 121.100 120.200 0.104 0.000 2.204 41 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 41 E C 1.441 178.048 176.600 0.011 0.000 0.990 41 E CA 0.905 57.341 56.400 0.059 0.000 0.821 41 E CB 0.078 29.817 29.700 0.065 0.000 0.750 41 E HN 0.365 nan 8.360 nan 0.000 0.477 42 E N -0.266 119.944 120.200 0.017 0.000 2.479 42 E HA 0.117 4.467 4.350 -0.000 0.000 0.193 42 E C 0.711 177.112 176.600 -0.330 0.000 1.049 42 E CA 0.423 56.776 56.400 -0.077 0.000 0.870 42 E CB 0.460 30.210 29.700 0.083 0.000 0.944 42 E HN 0.302 nan 8.360 nan 0.000 0.492 43 G N 1.183 109.842 108.800 -0.235 0.000 2.370 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.268 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.268 43 G C 0.105 174.709 174.900 -0.493 0.000 1.122 43 G CA 0.032 44.942 45.100 -0.316 0.000 0.963 43 G HN 0.225 nan 8.290 nan 0.000 0.500 44 F N -0.550 119.395 119.950 -0.008 0.000 2.831 44 F HA 0.401 4.928 4.527 0.000 0.000 0.334 44 F C 1.196 176.987 175.800 -0.015 0.000 1.071 44 F CA 0.113 58.099 58.000 -0.023 0.000 1.172 44 F CB 0.599 39.581 39.000 -0.029 0.000 1.054 44 F HN 0.455 nan 8.300 nan 0.000 0.572 45 I N -4.156 116.510 120.570 0.160 0.000 2.692 45 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 45 I C 0.774 176.965 176.117 0.124 0.000 1.200 45 I CA -0.820 60.559 61.300 0.132 0.000 1.036 45 I CB 1.891 39.976 38.000 0.141 0.000 1.258 45 I HN -0.280 nan 8.210 nan 0.000 0.421 46 E N 2.273 122.545 120.200 0.120 0.000 2.048 46 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 46 E C 0.003 176.667 176.600 0.105 0.000 1.021 46 E CA 2.283 58.746 56.400 0.104 0.000 0.825 46 E CB 0.037 29.801 29.700 0.106 0.000 0.756 46 E HN 0.887 nan 8.360 nan 0.000 0.454 47 D N -2.975 117.509 120.400 0.140 0.000 2.893 47 D HA 0.283 4.923 4.640 -0.000 0.000 0.346 47 D C -1.715 174.736 176.300 0.252 0.000 1.402 47 D CA -0.508 53.580 54.000 0.146 0.000 0.815 47 D CB 0.424 41.230 40.800 0.010 0.000 1.403 47 D HN -0.051 nan 8.370 nan 0.000 0.484 48 F N -1.121 118.847 119.950 0.030 0.000 2.693 48 F HA 0.839 5.366 4.527 -0.000 0.000 0.309 48 F C -1.750 174.063 175.800 0.022 0.000 1.129 48 F CA -0.912 57.104 58.000 0.027 0.000 0.948 48 F CB 1.492 40.508 39.000 0.027 0.000 1.315 48 F HN 0.298 nan 8.300 nan 0.000 0.447 49 K N 1.705 122.170 120.400 0.109 0.000 2.619 49 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 49 K C -2.084 174.584 176.600 0.113 0.000 0.987 49 K CA -0.620 55.671 56.287 0.008 0.000 0.844 49 K CB 2.014 34.491 32.500 -0.039 0.000 1.237 49 K HN 0.911 nan 8.250 nan 0.000 0.447 50 V N 4.883 124.875 119.914 0.129 0.000 2.364 50 V HA 0.196 4.316 4.120 -0.000 0.000 0.252 50 V C 0.214 176.344 176.094 0.060 0.000 1.075 50 V CA 0.305 62.673 62.300 0.112 0.000 1.033 50 V CB 0.069 31.965 31.823 0.121 0.000 1.116 50 V HN 0.852 nan 8.190 nan 0.000 0.488 51 E N 4.902 125.132 120.200 0.051 0.000 2.869 51 E HA 0.605 4.955 4.350 -0.000 0.000 0.258 51 E C 0.510 177.127 176.600 0.029 0.000 1.354 51 E CA 0.211 56.631 56.400 0.033 0.000 1.065 51 E CB 1.182 30.900 29.700 0.030 0.000 1.215 51 E HN 1.219 nan 8.360 nan 0.000 0.659 52 G N 0.874 109.687 108.800 0.022 0.000 2.757 52 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 52 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 52 G C -0.206 174.704 174.900 0.017 0.000 1.452 52 G CA 0.054 45.165 45.100 0.019 0.000 0.922 52 G HN 0.629 nan 8.290 nan 0.000 0.588 53 D N -0.767 119.642 120.400 0.014 0.000 2.628 53 D HA 0.100 4.740 4.640 -0.000 0.000 0.258 53 D C 2.587 178.894 176.300 0.013 0.000 1.165 53 D CA 1.728 55.735 54.000 0.013 0.000 0.991 53 D CB -0.045 40.761 40.800 0.010 0.000 1.104 53 D HN 0.587 nan 8.370 nan 0.000 0.438 54 T N -0.283 114.277 114.554 0.011 0.000 2.809 54 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 54 T C 0.454 175.161 174.700 0.011 0.000 1.039 54 T CA 0.728 62.834 62.100 0.010 0.000 1.141 54 T CB -0.000 68.873 68.868 0.008 0.000 0.869 54 T HN -0.197 nan 8.240 nan 0.000 0.437 55 K N 3.482 123.889 120.400 0.012 0.000 2.266 55 K HA 0.338 4.658 4.320 -0.000 0.000 0.274 55 K C -2.635 173.974 176.600 0.016 0.000 1.090 55 K CA -2.234 54.061 56.287 0.012 0.000 0.925 55 K CB 1.416 33.922 32.500 0.011 0.000 1.225 55 K HN 0.429 nan 8.250 nan 0.000 0.458 56 P HA 0.156 nan 4.420 nan 0.000 0.271 56 P C -0.372 176.944 177.300 0.026 0.000 1.220 56 P CA -0.070 63.045 63.100 0.024 0.000 0.768 56 P CB 1.178 32.893 31.700 0.026 0.000 0.848 57 E N 1.926 122.147 120.200 0.034 0.000 2.518 57 E HA 0.691 5.041 4.350 -0.000 0.000 0.248 57 E C -0.899 175.733 176.600 0.053 0.000 1.028 57 E CA -0.878 55.544 56.400 0.037 0.000 0.922 57 E CB 0.914 30.635 29.700 0.035 0.000 1.299 57 E HN 0.327 nan 8.360 nan 0.000 0.457 58 L N 1.204 122.463 121.223 0.060 0.000 2.564 58 L HA 0.255 4.595 4.340 -0.000 0.000 0.259 58 L C -1.181 175.750 176.870 0.101 0.000 1.101 58 L CA -0.041 54.853 54.840 0.089 0.000 0.900 58 L CB 0.869 42.961 42.059 0.056 0.000 1.110 58 L HN 0.497 nan 8.230 nan 0.000 0.468 59 E N 4.286 124.557 120.200 0.117 0.000 1.896 59 E HA 0.005 4.355 4.350 -0.000 0.000 0.276 59 E C -0.046 176.649 176.600 0.159 0.000 1.171 59 E CA 0.092 56.557 56.400 0.109 0.000 1.118 59 E CB 0.311 30.060 29.700 0.082 0.000 1.077 59 E HN 0.443 nan 8.360 nan 0.000 0.452 60 L N 3.842 125.146 121.223 0.136 0.000 2.389 60 L HA 0.078 4.418 4.340 -0.000 0.000 0.265 60 L C 0.319 177.265 176.870 0.126 0.000 1.167 60 L CA -0.419 54.510 54.840 0.149 0.000 1.045 60 L CB 0.069 42.169 42.059 0.070 0.000 1.351 60 L HN 0.292 nan 8.230 nan 0.000 0.419 61 T N 1.068 115.708 114.554 0.143 0.000 2.829 61 T HA 0.172 4.522 4.350 -0.000 0.000 0.293 61 T C 0.208 174.991 174.700 0.138 0.000 0.970 61 T CA -0.756 61.422 62.100 0.129 0.000 1.168 61 T CB 0.462 69.400 68.868 0.116 0.000 0.911 61 T HN 0.197 nan 8.240 nan 0.000 0.535 62 L N 2.746 124.061 121.223 0.153 0.000 2.464 62 L HA 0.435 4.775 4.340 -0.000 0.000 0.264 62 L C 0.645 177.628 176.870 0.188 0.000 1.199 62 L CA 0.378 55.298 54.840 0.134 0.000 0.818 62 L CB 0.509 42.655 42.059 0.145 0.000 1.102 62 L HN 0.752 nan 8.230 nan 0.000 0.473 63 K N 1.309 121.745 120.400 0.059 0.000 2.316 63 K HA 0.472 4.792 4.320 -0.000 0.000 0.251 63 K C -1.902 174.693 176.600 -0.009 0.000 0.934 63 K CA -0.619 55.748 56.287 0.134 0.000 0.802 63 K CB 1.188 33.749 32.500 0.101 0.000 1.171 63 K HN 0.362 nan 8.250 nan 0.000 0.426 64 Y N 3.739 124.103 120.300 0.106 0.000 2.329 64 Y HA 0.186 4.736 4.550 -0.000 0.000 0.328 64 Y C 0.350 176.348 175.900 0.163 0.000 0.992 64 Y CA -1.034 57.136 58.100 0.117 0.000 1.151 64 Y CB 0.981 39.483 38.460 0.070 0.000 1.150 64 Y HN 0.616 nan 8.280 nan 0.000 0.450 65 F N 1.949 121.975 119.950 0.127 0.000 2.000 65 F HA 0.005 4.532 4.527 -0.000 0.000 0.294 65 F C 1.328 177.180 175.800 0.085 0.000 1.312 65 F CA 1.226 59.273 58.000 0.079 0.000 1.152 65 F CB -0.244 38.781 39.000 0.042 0.000 0.959 65 F HN 0.574 nan 8.300 nan 0.000 0.500 66 Q N -0.595 118.862 119.800 -0.572 0.000 3.038 66 Q HA 0.247 4.587 4.340 -0.000 0.000 0.261 66 Q C 1.048 176.958 176.000 -0.150 0.000 1.159 66 Q CA 0.280 55.747 55.803 -0.560 0.000 0.357 66 Q CB -0.848 27.489 28.738 -0.669 0.000 5.667 66 Q HN 0.594 nan 8.270 nan 0.000 0.325 67 G N 0.586 109.327 108.800 -0.099 0.000 3.452 67 G HA2 0.215 4.175 3.960 -0.000 0.000 0.258 67 G HA3 0.215 4.175 3.960 -0.000 0.000 0.258 67 G C -0.275 174.658 174.900 0.054 0.000 1.305 67 G CA 0.309 45.400 45.100 -0.015 0.000 1.514 67 G HN 0.017 nan 8.290 nan 0.000 0.593 68 K N -1.088 119.380 120.400 0.114 0.000 2.614 68 K HA 0.685 5.005 4.320 -0.000 0.000 0.293 68 K C -1.271 175.460 176.600 0.219 0.000 1.045 68 K CA -0.468 55.913 56.287 0.157 0.000 0.880 68 K CB 0.950 33.523 32.500 0.121 0.000 1.552 68 K HN 0.092 nan 8.250 nan 0.000 0.404 69 A N 0.986 123.868 122.820 0.103 0.000 2.292 69 A HA 0.436 4.756 4.320 -0.000 0.000 0.319 69 A C 0.747 178.301 177.584 -0.051 0.000 1.206 69 A CA -0.491 51.454 52.037 -0.153 0.000 0.835 69 A CB 0.883 19.684 19.000 -0.332 0.000 1.164 69 A HN 0.432 nan 8.150 nan 0.000 0.505 70 V N 2.593 122.480 119.914 -0.046 0.000 2.324 70 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 70 V C 1.253 177.423 176.094 0.126 0.000 1.060 70 V CA 1.884 64.228 62.300 0.073 0.000 1.042 70 V CB -0.581 31.289 31.823 0.079 0.000 0.650 70 V HN 0.596 nan 8.190 nan 0.000 0.450 71 V N 3.112 123.047 119.914 0.035 0.000 2.287 71 V HA 0.083 4.203 4.120 -0.000 0.000 0.246 71 V C 1.626 177.705 176.094 -0.025 0.000 1.165 71 V CA 0.067 62.368 62.300 0.002 0.000 1.088 71 V CB 0.295 32.075 31.823 -0.073 0.000 1.242 71 V HN 0.663 nan 8.190 nan 0.000 0.497 72 E N 2.340 122.548 120.200 0.012 0.000 2.107 72 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 72 E C 0.875 177.467 176.600 -0.013 0.000 0.982 72 E CA 0.799 57.205 56.400 0.010 0.000 0.809 72 E CB 0.313 30.035 29.700 0.037 0.000 0.756 72 E HN 0.539 nan 8.360 nan 0.000 0.459 73 S N -0.429 115.250 115.700 -0.036 0.000 2.566 73 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 73 S C -1.413 173.133 174.600 -0.090 0.000 1.157 73 S CA -0.859 57.313 58.200 -0.046 0.000 0.938 73 S CB 0.881 64.070 63.200 -0.019 0.000 1.087 73 S HN 0.321 nan 8.310 nan 0.000 0.474 74 I N 3.546 124.063 120.570 -0.089 0.000 2.590 74 I HA 0.476 4.646 4.170 -0.000 0.000 0.283 74 I C -1.928 174.132 176.117 -0.095 0.000 1.154 74 I CA -0.203 61.028 61.300 -0.116 0.000 1.067 74 I CB 1.529 39.435 38.000 -0.158 0.000 1.243 74 I HN 0.612 nan 8.210 nan 0.000 0.451 75 Q N 4.606 124.348 119.800 -0.098 0.000 2.399 75 Q HA 0.577 4.917 4.340 -0.000 0.000 0.276 75 Q C -0.662 175.232 176.000 -0.178 0.000 1.098 75 Q CA -0.702 55.030 55.803 -0.119 0.000 0.827 75 Q CB 1.946 30.621 28.738 -0.105 0.000 1.386 75 Q HN 0.634 nan 8.270 nan 0.000 0.443 76 R N -0.071 120.327 120.500 -0.169 0.000 2.707 76 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 76 R C -0.360 175.769 176.300 -0.285 0.000 1.083 76 R CA 0.308 56.292 56.100 -0.194 0.000 1.182 76 R CB 0.228 30.444 30.300 -0.141 0.000 1.084 76 R HN 0.539 nan 8.270 nan 0.000 0.528 77 V N -0.012 119.720 119.914 -0.302 0.000 4.197 77 V HA 0.100 4.220 4.120 -0.000 0.000 0.176 77 V C 0.568 176.520 176.094 -0.237 0.000 1.208 77 V CA 0.597 62.676 62.300 -0.368 0.000 1.306 77 V CB 0.312 31.801 31.823 -0.557 0.000 1.585 77 V HN 0.788 nan 8.190 nan 0.000 0.552 78 S N 2.556 118.124 115.700 -0.219 0.000 3.120 78 S HA 0.074 4.544 4.470 -0.000 0.000 0.259 78 S C 0.802 175.304 174.600 -0.163 0.000 1.191 78 S CA -0.396 57.681 58.200 -0.206 0.000 1.257 78 S CB -1.117 61.923 63.200 -0.268 0.000 0.964 78 S HN 0.458 nan 8.310 nan 0.000 0.473 79 R N 1.303 121.721 120.500 -0.136 0.000 2.817 79 R HA 0.172 4.512 4.340 -0.000 0.000 0.264 79 R C -2.331 173.922 176.300 -0.077 0.000 1.009 79 R CA -1.029 55.011 56.100 -0.101 0.000 1.133 79 R CB -0.962 29.284 30.300 -0.091 0.000 1.013 79 R HN 0.199 nan 8.270 nan 0.000 0.453 80 P HA -0.023 nan 4.420 nan 0.000 0.274 80 P C 0.470 177.755 177.300 -0.026 0.000 1.260 80 P CA 0.537 63.616 63.100 -0.035 0.000 0.793 80 P CB 0.289 31.973 31.700 -0.027 0.000 1.048 81 G N -0.641 108.153 108.800 -0.011 0.000 2.205 81 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.269 81 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.269 81 G C 0.145 175.041 174.900 -0.006 0.000 0.977 81 G CA 0.442 45.538 45.100 -0.007 0.000 0.652 81 G HN 0.665 nan 8.290 nan 0.000 0.539 82 L N -0.189 121.028 121.223 -0.010 0.000 2.315 82 L HA 0.236 4.576 4.340 -0.000 0.000 0.261 82 L C 0.031 176.883 176.870 -0.030 0.000 1.410 82 L CA -0.519 54.315 54.840 -0.010 0.000 0.758 82 L CB -0.289 41.757 42.059 -0.021 0.000 0.922 82 L HN 0.137 nan 8.230 nan 0.000 0.537 83 R N 1.460 121.954 120.500 -0.009 0.000 2.774 83 R HA 0.593 4.933 4.340 -0.000 0.000 0.269 83 R C -0.354 175.879 176.300 -0.112 0.000 1.068 83 R CA -0.161 55.888 56.100 -0.086 0.000 1.180 83 R CB 0.979 31.280 30.300 0.001 0.000 1.077 83 R HN 0.479 nan 8.270 nan 0.000 0.513 84 I N 1.260 121.623 120.570 -0.346 0.000 2.548 84 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 84 I C -1.304 174.561 176.117 -0.420 0.000 1.103 84 I CA -0.741 60.426 61.300 -0.221 0.000 1.049 84 I CB 1.598 39.521 38.000 -0.129 0.000 1.232 84 I HN 0.342 nan 8.210 nan 0.000 0.429 85 Y N 5.053 125.357 120.300 0.007 0.000 2.391 85 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 85 Y C -0.116 175.793 175.900 0.015 0.000 0.965 85 Y CA -0.982 57.124 58.100 0.010 0.000 1.067 85 Y CB 1.709 40.172 38.460 0.005 0.000 1.199 85 Y HN 0.293 nan 8.280 nan 0.000 0.450 86 K N 2.406 122.891 120.400 0.142 0.000 2.350 86 K HA 0.590 4.910 4.320 -0.000 0.000 0.241 86 K C -0.309 176.338 176.600 0.079 0.000 0.994 86 K CA -1.056 55.287 56.287 0.093 0.000 0.839 86 K CB 2.224 34.762 32.500 0.063 0.000 1.244 86 K HN 0.716 nan 8.250 nan 0.000 0.443 87 R N 0.918 121.450 120.500 0.055 0.000 2.546 87 R HA 0.167 4.507 4.340 -0.000 0.000 0.266 87 R C 1.523 177.842 176.300 0.031 0.000 1.086 87 R CA -0.472 55.652 56.100 0.040 0.000 1.160 87 R CB 0.520 30.837 30.300 0.029 0.000 1.138 87 R HN 0.613 nan 8.270 nan 0.000 0.567 88 K N 0.776 121.191 120.400 0.025 0.000 2.211 88 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 88 K C 0.423 177.031 176.600 0.013 0.000 1.047 88 K CA 1.976 58.274 56.287 0.019 0.000 0.935 88 K CB -0.061 32.448 32.500 0.015 0.000 0.728 88 K HN 0.667 nan 8.250 nan 0.000 0.452 89 D N 0.324 120.732 120.400 0.013 0.000 2.342 89 D HA 0.007 4.647 4.640 -0.000 0.000 0.221 89 D C 0.632 176.938 176.300 0.009 0.000 1.101 89 D CA 0.045 54.049 54.000 0.008 0.000 0.837 89 D CB 0.438 41.243 40.800 0.007 0.000 0.938 89 D HN 0.436 nan 8.370 nan 0.000 0.508 90 E N 0.155 120.363 120.200 0.014 0.000 2.514 90 E HA 0.188 4.538 4.350 -0.000 0.000 0.215 90 E C 0.463 177.071 176.600 0.013 0.000 0.946 90 E CA -0.281 56.129 56.400 0.016 0.000 1.038 90 E CB 0.973 30.690 29.700 0.028 0.000 1.069 90 E HN 0.196 nan 8.360 nan 0.000 0.503 91 L N 4.903 126.132 121.223 0.011 0.000 2.667 91 L HA 0.001 4.341 4.340 -0.000 0.000 0.278 91 L C -1.835 175.020 176.870 -0.024 0.000 1.217 91 L CA -0.697 54.145 54.840 0.003 0.000 0.935 91 L CB -0.543 41.517 42.059 0.002 0.000 1.193 91 L HN -0.063 nan 8.230 nan 0.000 0.493 92 P HA 0.091 nan 4.420 nan 0.000 0.271 92 P C -0.942 176.255 177.300 -0.171 0.000 1.218 92 P CA -0.372 62.656 63.100 -0.120 0.000 0.780 92 P CB 0.871 32.465 31.700 -0.176 0.000 0.901 93 K N 1.832 122.132 120.400 -0.167 0.000 2.356 93 K HA 0.281 4.601 4.320 -0.000 0.000 0.243 93 K C -0.402 176.082 176.600 -0.194 0.000 1.072 93 K CA -0.751 55.448 56.287 -0.145 0.000 1.014 93 K CB 0.614 33.063 32.500 -0.086 0.000 1.523 93 K HN 0.246 nan 8.250 nan 0.000 0.455 94 V N 4.121 123.875 119.914 -0.266 0.000 2.720 94 V HA -0.160 3.960 4.120 -0.000 0.000 0.307 94 V C 1.135 177.156 176.094 -0.123 0.000 1.071 94 V CA 0.535 62.673 62.300 -0.269 0.000 1.199 94 V CB 0.055 31.738 31.823 -0.233 0.000 0.900 94 V HN 0.960 nan 8.190 nan 0.000 0.494 95 M N 4.691 124.235 119.600 -0.093 0.000 2.217 95 M HA -0.307 4.173 4.480 -0.000 0.000 0.187 95 M C 0.896 177.174 176.300 -0.036 0.000 0.642 95 M CA 0.818 56.093 55.300 -0.041 0.000 0.450 95 M CB -1.112 31.482 32.600 -0.010 0.000 1.039 95 M HN 1.768 nan 8.290 nan 0.000 0.916 96 A N -0.240 122.551 122.820 -0.048 0.000 2.765 96 A HA -0.093 4.227 4.320 -0.000 0.000 0.286 96 A C 2.037 179.600 177.584 -0.034 0.000 1.457 96 A CA 2.191 54.206 52.037 -0.038 0.000 0.899 96 A CB -2.298 16.687 19.000 -0.024 0.000 0.983 96 A HN 2.457 nan 8.150 nan 0.000 0.584 97 G N -3.090 105.686 108.800 -0.040 0.000 2.278 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.210 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.210 97 G C 0.744 175.636 174.900 -0.014 0.000 1.000 97 G CA 0.402 45.485 45.100 -0.029 0.000 0.635 97 G HN 1.119 nan 8.290 nan 0.000 0.495 98 L N 1.339 122.557 121.223 -0.008 0.000 2.551 98 L HA 0.374 4.714 4.340 -0.000 0.000 0.228 98 L C 1.697 178.596 176.870 0.050 0.000 1.153 98 L CA 0.819 55.663 54.840 0.008 0.000 0.851 98 L CB -0.448 41.614 42.059 0.005 0.000 0.959 98 L HN 0.440 nan 8.230 nan 0.000 0.451 99 G N 0.424 109.249 108.800 0.042 0.000 2.735 99 G HA2 0.692 4.652 3.960 -0.000 0.000 0.301 99 G HA3 0.692 4.652 3.960 -0.000 0.000 0.301 99 G C -0.923 174.020 174.900 0.072 0.000 1.279 99 G CA -0.562 44.590 45.100 0.086 0.000 1.019 99 G HN 0.079 nan 8.290 nan 0.000 0.497 100 I N -2.982 117.639 120.570 0.085 0.000 2.689 100 I HA 0.831 5.001 4.170 -0.000 0.000 0.299 100 I C -0.281 175.843 176.117 0.012 0.000 1.059 100 I CA -1.406 59.934 61.300 0.066 0.000 1.055 100 I CB 2.673 40.779 38.000 0.177 0.000 1.243 100 I HN 0.567 nan 8.210 nan 0.000 0.425 101 A N 5.694 128.519 122.820 0.007 0.000 2.399 101 A HA 0.617 4.937 4.320 -0.000 0.000 0.327 101 A C -0.313 177.317 177.584 0.077 0.000 1.367 101 A CA -0.615 51.461 52.037 0.065 0.000 0.842 101 A CB 0.423 19.396 19.000 -0.045 0.000 1.142 101 A HN 0.596 nan 8.150 nan 0.000 0.495 102 V N 2.709 122.666 119.914 0.071 0.000 2.475 102 V HA 0.109 4.229 4.120 -0.000 0.000 0.292 102 V C 0.257 176.368 176.094 0.028 0.000 1.003 102 V CA 0.435 62.753 62.300 0.031 0.000 1.120 102 V CB 0.313 32.134 31.823 -0.004 0.000 0.937 102 V HN 0.523 nan 8.190 nan 0.000 0.476 103 V N 4.298 124.225 119.914 0.021 0.000 2.588 103 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 103 V C 0.168 176.268 176.094 0.010 0.000 1.042 103 V CA -0.405 61.904 62.300 0.015 0.000 0.877 103 V CB 2.287 34.126 31.823 0.027 0.000 0.996 103 V HN 0.844 nan 8.190 nan 0.000 0.425 104 S N 3.766 119.468 115.700 0.003 0.000 2.411 104 S HA 0.380 4.850 4.470 -0.000 0.000 0.304 104 S C 0.319 174.939 174.600 0.032 0.000 1.098 104 S CA -0.261 57.946 58.200 0.013 0.000 1.068 104 S CB -0.024 63.179 63.200 0.006 0.000 1.032 104 S HN 1.022 nan 8.310 nan 0.000 0.511 105 T N 1.752 116.324 114.554 0.030 0.000 2.912 105 T HA 0.355 4.705 4.350 -0.000 0.000 0.280 105 T C 1.262 175.982 174.700 0.033 0.000 0.989 105 T CA -0.471 61.650 62.100 0.035 0.000 0.995 105 T CB 1.288 70.173 68.868 0.028 0.000 1.077 105 T HN 0.393 nan 8.240 nan 0.000 0.531 106 S N -0.315 115.404 115.700 0.032 0.000 2.547 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 106 S C 1.476 176.089 174.600 0.021 0.000 0.980 106 S CA 0.481 58.697 58.200 0.027 0.000 0.941 106 S CB -0.525 62.689 63.200 0.023 0.000 0.763 106 S HN 0.601 nan 8.310 nan 0.000 0.532 107 K N 0.223 120.635 120.400 0.021 0.000 2.354 107 K HA 0.361 4.680 4.320 -0.000 0.000 0.194 107 K C 0.982 177.593 176.600 0.018 0.000 1.045 107 K CA 0.668 56.965 56.287 0.018 0.000 1.026 107 K CB 0.894 33.404 32.500 0.017 0.000 0.866 107 K HN 0.420 nan 8.250 nan 0.000 0.530 108 G N -0.210 108.602 108.800 0.020 0.000 2.359 108 G HA2 0.015 3.975 3.960 -0.000 0.000 0.293 108 G HA3 0.015 3.975 3.960 -0.000 0.000 0.293 108 G C -1.611 173.300 174.900 0.017 0.000 1.300 108 G CA -0.883 44.228 45.100 0.018 0.000 0.888 108 G HN -0.197 nan 8.290 nan 0.000 0.541 109 V N 2.306 122.228 119.914 0.014 0.000 2.284 109 V HA 0.482 4.602 4.120 -0.000 0.000 0.260 109 V C 1.006 177.108 176.094 0.013 0.000 1.084 109 V CA 0.108 62.413 62.300 0.009 0.000 0.894 109 V CB -0.221 31.601 31.823 -0.003 0.000 1.119 109 V HN 0.790 nan 8.190 nan 0.000 0.484 110 M N 2.488 122.098 119.600 0.017 0.000 2.734 110 M HA 0.737 5.217 4.480 -0.000 0.000 0.264 110 M C 0.286 176.601 176.300 0.024 0.000 1.080 110 M CA -0.534 54.779 55.300 0.022 0.000 0.981 110 M CB 1.652 34.264 32.600 0.021 0.000 1.514 110 M HN 0.386 nan 8.290 nan 0.000 0.569 111 T N -1.637 112.934 114.554 0.028 0.000 2.927 111 T HA 0.225 4.575 4.350 -0.000 0.000 0.281 111 T C 0.767 175.480 174.700 0.022 0.000 0.998 111 T CA -0.152 61.967 62.100 0.032 0.000 1.019 111 T CB 0.964 69.857 68.868 0.042 0.000 1.061 111 T HN 0.797 nan 8.240 nan 0.000 0.518 112 D N 1.885 122.295 120.400 0.017 0.000 2.182 112 D HA -0.282 4.357 4.640 -0.000 0.000 0.193 112 D C 1.866 178.167 176.300 0.001 0.000 0.999 112 D CA 1.019 55.022 54.000 0.003 0.000 0.850 112 D CB -0.547 40.241 40.800 -0.021 0.000 0.994 112 D HN 0.589 nan 8.370 nan 0.000 0.450 113 R N 1.991 122.489 120.500 -0.003 0.000 2.134 113 R HA -0.241 4.099 4.340 -0.000 0.000 0.248 113 R C 2.372 178.673 176.300 0.002 0.000 1.143 113 R CA 2.221 58.319 56.100 -0.004 0.000 0.957 113 R CB -0.907 29.390 30.300 -0.004 0.000 0.867 113 R HN 0.335 nan 8.270 nan 0.000 0.441 114 A N 0.610 123.434 122.820 0.007 0.000 1.842 114 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 114 A C 2.483 180.073 177.584 0.009 0.000 1.206 114 A CA 2.584 54.626 52.037 0.009 0.000 0.630 114 A CB -1.267 17.742 19.000 0.014 0.000 0.839 114 A HN 0.577 nan 8.150 nan 0.000 0.447 115 A N -0.675 122.152 122.820 0.012 0.000 1.892 115 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 115 A C 2.264 179.854 177.584 0.011 0.000 1.188 115 A CA 2.208 54.253 52.037 0.014 0.000 0.631 115 A CB -0.653 18.357 19.000 0.018 0.000 0.822 115 A HN 0.598 nan 8.150 nan 0.000 0.447 116 R N -0.527 119.978 120.500 0.008 0.000 2.112 116 R HA -0.252 4.088 4.340 -0.000 0.000 0.242 116 R C 2.427 178.729 176.300 0.005 0.000 1.137 116 R CA 2.265 58.368 56.100 0.005 0.000 0.944 116 R CB -0.348 29.951 30.300 -0.000 0.000 0.857 116 R HN 0.749 nan 8.270 nan 0.000 0.435 117 Q N -0.707 119.096 119.800 0.004 0.000 2.083 117 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 117 Q C 2.150 178.153 176.000 0.005 0.000 0.969 117 Q CA 1.225 57.030 55.803 0.003 0.000 0.838 117 Q CB -0.107 28.632 28.738 0.002 0.000 0.900 117 Q HN 0.454 nan 8.270 nan 0.000 0.436 118 A N 0.676 123.500 122.820 0.007 0.000 2.139 118 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 118 A C 1.571 179.160 177.584 0.008 0.000 1.159 118 A CA 1.411 53.452 52.037 0.008 0.000 0.662 118 A CB -0.854 18.152 19.000 0.010 0.000 0.796 118 A HN 0.572 nan 8.150 nan 0.000 0.463 119 G N -1.575 107.230 108.800 0.008 0.000 2.165 119 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.226 119 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.226 119 G C -0.081 174.826 174.900 0.011 0.000 1.035 119 G CA 0.358 45.463 45.100 0.008 0.000 0.744 119 G HN 1.703 nan 8.290 nan 0.000 0.501 120 L N -3.054 118.178 121.223 0.014 0.000 2.403 120 L HA 1.051 5.391 4.340 -0.000 0.000 0.253 120 L C 0.148 177.032 176.870 0.023 0.000 1.045 120 L CA -0.652 54.199 54.840 0.018 0.000 0.845 120 L CB 1.756 43.826 42.059 0.019 0.000 1.447 120 L HN 0.637 nan 8.230 nan 0.000 0.411 121 G N -1.281 107.538 108.800 0.031 0.000 2.680 121 G HA2 0.834 4.794 3.960 -0.000 0.000 0.290 121 G HA3 0.834 4.794 3.960 -0.000 0.000 0.290 121 G C -1.064 173.871 174.900 0.057 0.000 1.355 121 G CA -0.400 44.725 45.100 0.041 0.000 0.903 121 G HN 1.144 nan 8.290 nan 0.000 0.474 122 G N -1.337 107.506 108.800 0.071 0.000 2.561 122 G HA2 0.499 4.459 3.960 -0.000 0.000 0.310 122 G HA3 0.499 4.459 3.960 -0.000 0.000 0.310 122 G C -1.329 173.629 174.900 0.096 0.000 1.292 122 G CA -0.595 44.564 45.100 0.098 0.000 0.811 122 G HN 0.682 nan 8.290 nan 0.000 0.482 123 E N 0.408 120.652 120.200 0.073 0.000 2.257 123 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 123 E C 0.463 176.996 176.600 -0.111 0.000 1.049 123 E CA -0.398 55.924 56.400 -0.129 0.000 0.876 123 E CB 0.300 29.849 29.700 -0.252 0.000 1.035 123 E HN 0.313 nan 8.360 nan 0.000 0.419 124 I N 4.466 124.967 120.570 -0.116 0.000 3.381 124 I HA -0.108 4.062 4.170 -0.000 0.000 0.275 124 I C 1.280 177.337 176.117 -0.100 0.000 1.252 124 I CA 0.400 61.671 61.300 -0.048 0.000 1.292 124 I CB 0.295 38.298 38.000 0.006 0.000 1.396 124 I HN 0.723 nan 8.210 nan 0.000 0.637 125 I N 0.362 120.887 120.570 -0.075 0.000 4.420 125 I HA 0.104 4.274 4.170 -0.000 0.000 0.292 125 I C -0.257 175.770 176.117 -0.151 0.000 1.153 125 I CA 0.260 61.495 61.300 -0.108 0.000 1.315 125 I CB 1.099 39.056 38.000 -0.073 0.000 1.616 125 I HN 0.783 nan 8.210 nan 0.000 0.450 126 C N -1.273 117.954 119.300 -0.121 0.000 3.231 126 C HA 0.498 4.958 4.460 -0.000 0.000 0.343 126 C C -1.833 173.183 174.990 0.043 0.000 1.349 126 C CA -0.952 57.955 59.018 -0.186 0.000 1.209 126 C CB 0.812 28.467 27.740 -0.143 0.000 1.475 126 C HN 0.217 nan 8.230 nan 0.000 0.460 127 Y N 1.045 121.282 120.300 -0.105 0.000 2.721 127 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 127 Y C 0.213 176.014 175.900 -0.165 0.000 1.003 127 Y CA -1.398 56.637 58.100 -0.109 0.000 1.275 127 Y CB 1.063 39.477 38.460 -0.078 0.000 1.097 127 Y HN 0.574 nan 8.280 nan 0.000 0.514 128 V N 4.195 124.052 119.914 -0.096 0.000 2.276 128 V HA 0.412 4.532 4.120 -0.000 0.000 0.249 128 V C 0.958 176.815 176.094 -0.394 0.000 1.160 128 V CA -0.672 61.396 62.300 -0.387 0.000 1.042 128 V CB -0.639 30.758 31.823 -0.711 0.000 1.224 128 V HN 0.827 nan 8.190 nan 0.000 0.496 129 A N 0.000 122.715 122.820 -0.175 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 129 A CB 0.000 19.002 19.000 0.003 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486