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 1sg2_1_A DATA FIRST_RESID 13 DATA SEQUENCE ADKIAIVNMG SLFQQVAQKT GVSNTLENEF KGRASELQRM ETDLQAKMKK DATA SEQUENCE LQSMKAGSDR TKLEKDVMAQ RQTFAQKAQA FEQDRARRSN EERGKLVTRI DATA SEQUENCE QTAVKSVANS QDIDLVVDAN AVAYNSSDVK DITADVLKQV K 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.585 177.584 0.002 0.000 1.274 13 A CA 0.000 52.039 52.037 0.003 0.000 0.836 13 A CB 0.000 19.002 19.000 0.004 0.000 0.831 14 D N 1.600 122.002 120.400 0.002 0.000 2.487 14 D HA 0.165 4.804 4.640 -0.002 0.000 0.243 14 D C 0.054 176.354 176.300 0.001 0.000 1.154 14 D CA 0.761 54.762 54.000 0.001 0.000 0.876 14 D CB 0.793 41.594 40.800 0.002 0.000 1.161 14 D HN 0.522 nan 8.370 nan 0.000 0.478 15 K N 2.530 122.930 120.400 -0.001 0.000 2.205 15 K HA 0.447 4.766 4.320 -0.002 0.000 0.279 15 K C -0.592 176.006 176.600 -0.004 0.000 1.027 15 K CA -0.423 55.863 56.287 -0.002 0.000 0.932 15 K CB 0.617 33.116 32.500 -0.003 0.000 1.032 15 K HN 0.372 nan 8.250 nan 0.000 0.466 16 I N 2.674 123.240 120.570 -0.006 0.000 2.582 16 I HA 0.477 4.646 4.170 -0.002 0.000 0.292 16 I C -0.792 175.316 176.117 -0.014 0.000 1.066 16 I CA -0.595 60.700 61.300 -0.008 0.000 1.053 16 I CB 2.241 40.237 38.000 -0.007 0.000 1.241 16 I HN 0.780 nan 8.210 nan 0.000 0.421 17 A N 5.817 128.629 122.820 -0.014 0.000 2.530 17 A HA 0.952 5.271 4.320 -0.002 0.000 0.288 17 A C -1.128 176.446 177.584 -0.018 0.000 1.172 17 A CA -0.608 51.417 52.037 -0.019 0.000 0.733 17 A CB 1.778 20.769 19.000 -0.015 0.000 1.320 17 A HN 0.726 nan 8.150 nan 0.000 0.419 18 I N -2.099 118.458 120.570 -0.022 0.000 2.846 18 I HA 0.890 5.059 4.170 -0.002 0.000 0.307 18 I C -1.264 174.845 176.117 -0.013 0.000 1.053 18 I CA -1.157 60.132 61.300 -0.019 0.000 1.050 18 I CB 1.964 39.947 38.000 -0.028 0.000 1.239 18 I HN 0.532 nan 8.210 nan 0.000 0.439 19 V N 3.798 123.708 119.914 -0.006 0.000 2.638 19 V HA 0.403 4.522 4.120 -0.002 0.000 0.306 19 V C -0.845 175.252 176.094 0.005 0.000 1.052 19 V CA -0.528 61.772 62.300 0.000 0.000 0.885 19 V CB 1.919 33.745 31.823 0.005 0.000 0.999 19 V HN 0.887 nan 8.190 nan 0.000 0.424 20 N N 5.250 123.955 118.700 0.008 0.000 2.448 20 N HA 0.156 4.895 4.740 -0.002 0.000 0.250 20 N C 0.409 175.937 175.510 0.030 0.000 1.136 20 N CA -0.073 52.985 53.050 0.014 0.000 0.953 20 N CB 1.204 39.699 38.487 0.013 0.000 1.251 20 N HN 0.780 nan 8.380 nan 0.000 0.502 21 M N 2.110 121.730 119.600 0.032 0.000 2.556 21 M HA 0.194 4.673 4.480 -0.002 0.000 0.245 21 M C 1.602 177.951 176.300 0.081 0.000 1.128 21 M CA 0.374 55.706 55.300 0.055 0.000 1.069 21 M CB 0.419 33.044 32.600 0.041 0.000 1.469 21 M HN 0.555 nan 8.290 nan 0.000 0.494 22 G N -1.471 107.362 108.800 0.055 0.000 2.437 22 G HA2 -0.116 3.842 3.960 -0.002 0.000 0.212 22 G HA3 -0.116 3.842 3.960 -0.002 0.000 0.212 22 G C 1.333 176.287 174.900 0.091 0.000 1.174 22 G CA 0.575 45.712 45.100 0.061 0.000 0.811 22 G HN 0.483 nan 8.290 nan 0.000 0.537 23 S N -0.314 115.422 115.700 0.061 0.000 2.653 23 S HA 0.102 4.571 4.470 -0.002 0.000 0.233 23 S C 1.712 176.348 174.600 0.060 0.000 0.970 23 S CA 0.771 59.003 58.200 0.054 0.000 0.947 23 S CB 0.038 63.257 63.200 0.032 0.000 0.771 23 S HN 0.158 nan 8.310 nan 0.000 0.538 24 L N -0.718 120.557 121.223 0.087 0.000 2.803 24 L HA 0.496 4.835 4.340 -0.002 0.000 0.246 24 L C 1.231 178.145 176.870 0.074 0.000 1.100 24 L CA 0.314 55.191 54.840 0.062 0.000 0.919 24 L CB -0.431 41.662 42.059 0.057 0.000 1.285 24 L HN 0.384 nan 8.230 nan 0.000 0.522 25 F N 0.732 120.680 119.950 -0.003 0.000 2.163 25 F HA -0.163 4.362 4.527 -0.002 0.000 0.297 25 F C 2.408 178.207 175.800 -0.002 0.000 1.094 25 F CA 2.008 60.006 58.000 -0.003 0.000 1.290 25 F CB -0.046 38.952 39.000 -0.004 0.000 1.017 25 F HN 0.315 nan 8.300 nan 0.000 0.483 26 Q N 0.091 119.980 119.800 0.148 0.000 2.123 26 Q HA -0.217 4.121 4.340 -0.002 0.000 0.199 26 Q C 2.018 177.981 176.000 -0.062 0.000 0.966 26 Q CA 1.502 57.318 55.803 0.023 0.000 0.845 26 Q CB -0.876 27.928 28.738 0.109 0.000 0.907 26 Q HN 0.550 nan 8.270 nan 0.000 0.439 27 Q N 0.890 120.672 119.800 -0.031 0.000 2.030 27 Q HA -0.147 4.191 4.340 -0.002 0.000 0.204 27 Q C 2.394 178.342 176.000 -0.087 0.000 0.986 27 Q CA 2.276 58.054 55.803 -0.042 0.000 0.843 27 Q CB -0.235 28.492 28.738 -0.018 0.000 0.904 27 Q HN 0.450 nan 8.270 nan 0.000 0.420 28 V N -0.710 119.127 119.914 -0.127 0.000 2.626 28 V HA -0.128 3.990 4.120 -0.002 0.000 0.252 28 V C 1.938 177.905 176.094 -0.211 0.000 1.067 28 V CA 1.670 63.880 62.300 -0.151 0.000 1.081 28 V CB -0.683 31.063 31.823 -0.129 0.000 0.686 28 V HN 0.349 nan 8.190 nan 0.000 0.468 29 A N -0.213 122.410 122.820 -0.328 0.000 1.859 29 A HA -0.312 4.006 4.320 -0.002 0.000 0.217 29 A C 2.173 179.671 177.584 -0.144 0.000 1.198 29 A CA 2.509 54.367 52.037 -0.297 0.000 0.629 29 A CB -0.929 17.852 19.000 -0.365 0.000 0.830 29 A HN 0.684 nan 8.150 nan 0.000 0.446 30 Q N -0.665 119.074 119.800 -0.102 0.000 1.895 30 Q HA -0.269 4.070 4.340 -0.002 0.000 0.217 30 Q C 2.126 178.092 176.000 -0.056 0.000 1.003 30 Q CA 2.560 58.329 55.803 -0.058 0.000 0.871 30 Q CB -0.267 28.448 28.738 -0.038 0.000 0.941 30 Q HN 0.648 nan 8.270 nan 0.000 0.421 31 K N -0.778 119.589 120.400 -0.055 0.000 2.108 31 K HA -0.291 4.028 4.320 -0.002 0.000 0.219 31 K C 1.638 178.211 176.600 -0.046 0.000 1.054 31 K CA 2.324 58.584 56.287 -0.046 0.000 0.945 31 K CB -0.573 31.899 32.500 -0.047 0.000 0.728 31 K HN 0.526 nan 8.250 nan 0.000 0.462 32 T N -3.650 110.867 114.554 -0.061 0.000 3.148 32 T HA 0.257 4.606 4.350 -0.002 0.000 0.253 32 T C 1.407 176.082 174.700 -0.042 0.000 1.134 32 T CA 0.602 62.670 62.100 -0.053 0.000 1.051 32 T CB 0.181 69.010 68.868 -0.065 0.000 0.959 32 T HN 0.590 nan 8.240 nan 0.000 0.525 33 G N 0.663 109.440 108.800 -0.038 0.000 2.328 33 G HA2 -0.374 3.584 3.960 -0.002 0.000 0.256 33 G HA3 -0.374 3.584 3.960 -0.002 0.000 0.256 33 G C 1.059 175.945 174.900 -0.023 0.000 1.014 33 G CA 0.368 45.453 45.100 -0.025 0.000 0.620 33 G HN 0.527 nan 8.290 nan 0.000 0.530 34 V N 2.084 121.976 119.914 -0.037 0.000 2.278 34 V HA -0.260 3.858 4.120 -0.002 0.000 0.251 34 V C 3.180 179.264 176.094 -0.017 0.000 1.062 34 V CA 3.637 65.919 62.300 -0.029 0.000 1.038 34 V CB -0.975 30.815 31.823 -0.056 0.000 0.646 34 V HN 1.226 nan 8.190 nan 0.000 0.447 35 S N 0.703 116.382 115.700 -0.036 0.000 2.359 35 S HA -0.331 4.138 4.470 -0.002 0.000 0.223 35 S C 1.906 176.516 174.600 0.017 0.000 1.039 35 S CA 2.285 60.478 58.200 -0.011 0.000 1.042 35 S CB -0.735 62.451 63.200 -0.024 0.000 0.915 35 S HN 0.583 nan 8.310 nan 0.000 0.439 36 N N 0.948 119.655 118.700 0.012 0.000 2.216 36 N HA 0.015 4.753 4.740 -0.002 0.000 0.183 36 N C 1.761 177.292 175.510 0.034 0.000 1.017 36 N CA 1.492 54.557 53.050 0.025 0.000 0.861 36 N CB -1.189 37.308 38.487 0.015 0.000 0.986 36 N HN 0.555 nan 8.380 nan 0.000 0.428 37 T N 1.325 115.893 114.554 0.024 0.000 2.564 37 T HA -0.198 4.150 4.350 -0.002 0.000 0.264 37 T C 1.941 176.676 174.700 0.059 0.000 1.100 37 T CA 1.410 63.526 62.100 0.027 0.000 1.171 37 T CB -0.549 68.328 68.868 0.016 0.000 0.863 37 T HN 0.189 nan 8.240 nan 0.000 0.430 38 L N 0.658 121.932 121.223 0.086 0.000 2.127 38 L HA -0.128 4.210 4.340 -0.002 0.000 0.211 38 L C 2.791 179.799 176.870 0.231 0.000 1.089 38 L CA 1.175 56.120 54.840 0.175 0.000 0.757 38 L CB -0.404 41.740 42.059 0.142 0.000 0.899 38 L HN 0.239 nan 8.230 nan 0.000 0.434 39 E N 0.781 121.065 120.200 0.139 0.000 2.012 39 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 39 E C 1.850 178.537 176.600 0.145 0.000 1.007 39 E CA 1.713 58.195 56.400 0.137 0.000 0.816 39 E CB -0.381 29.369 29.700 0.082 0.000 0.762 39 E HN 0.342 nan 8.360 nan 0.000 0.451 40 N N 0.918 119.670 118.700 0.088 0.000 2.091 40 N HA -0.217 4.522 4.740 -0.002 0.000 0.193 40 N C 1.804 177.336 175.510 0.036 0.000 1.021 40 N CA 1.504 54.587 53.050 0.055 0.000 0.862 40 N CB -0.404 38.098 38.487 0.025 0.000 1.018 40 N HN 0.452 nan 8.380 nan 0.000 0.429 41 E N -0.984 119.225 120.200 0.015 0.000 2.268 41 E HA -0.076 4.272 4.350 -0.002 0.000 0.195 41 E C 0.775 177.216 176.600 -0.266 0.000 0.995 41 E CA 0.678 56.998 56.400 -0.133 0.000 0.836 41 E CB 0.055 29.655 29.700 -0.166 0.000 0.763 41 E HN 0.331 nan 8.360 nan 0.000 0.491 42 F N 0.036 120.003 119.950 0.028 0.000 2.724 42 F HA 0.163 4.689 4.527 -0.002 0.000 0.306 42 F C 1.861 177.755 175.800 0.157 0.000 1.100 42 F CA -0.108 57.933 58.000 0.069 0.000 1.255 42 F CB 0.477 39.486 39.000 0.016 0.000 1.072 42 F HN -0.077 nan 8.300 nan 0.000 0.589 43 K N 0.167 120.709 120.400 0.236 0.000 2.360 43 K HA 0.001 4.319 4.320 -0.002 0.000 0.201 43 K C 1.969 178.648 176.600 0.131 0.000 1.046 43 K CA 1.455 57.847 56.287 0.175 0.000 0.945 43 K CB -0.546 32.022 32.500 0.113 0.000 0.750 43 K HN 0.237 nan 8.250 nan 0.000 0.464 44 G N 1.770 110.637 108.800 0.111 0.000 2.425 44 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.213 44 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.213 44 G C 1.326 176.283 174.900 0.096 0.000 1.201 44 G CA 0.154 45.297 45.100 0.072 0.000 0.799 44 G HN 0.223 nan 8.290 nan 0.000 0.534 45 R N 1.012 121.604 120.500 0.152 0.000 2.193 45 R HA 0.188 4.527 4.340 -0.002 0.000 0.229 45 R C 2.563 178.945 176.300 0.137 0.000 1.110 45 R CA 1.079 57.294 56.100 0.191 0.000 0.988 45 R CB -0.361 30.141 30.300 0.337 0.000 0.871 45 R HN 0.349 nan 8.270 nan 0.000 0.458 46 A N -0.306 122.617 122.820 0.171 0.000 2.021 46 A HA 0.020 4.338 4.320 -0.002 0.000 0.216 46 A C 1.982 179.561 177.584 -0.009 0.000 1.163 46 A CA 1.070 53.102 52.037 -0.008 0.000 0.676 46 A CB -0.144 18.916 19.000 0.099 0.000 0.818 46 A HN 0.217 nan 8.150 nan 0.000 0.453 47 S N -0.681 115.042 115.700 0.039 0.000 2.395 47 S HA -0.103 4.365 4.470 -0.002 0.000 0.225 47 S C 1.901 176.518 174.600 0.029 0.000 1.027 47 S CA 1.048 59.267 58.200 0.032 0.000 0.965 47 S CB -0.165 63.057 63.200 0.038 0.000 0.812 47 S HN 0.746 nan 8.310 nan 0.000 0.482 48 E N 0.972 121.190 120.200 0.030 0.000 2.118 48 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 48 E C 1.825 178.446 176.600 0.034 0.000 0.992 48 E CA 0.961 57.380 56.400 0.031 0.000 0.804 48 E CB -0.082 29.636 29.700 0.031 0.000 0.741 48 E HN 0.430 nan 8.360 nan 0.000 0.458 49 L N 0.094 121.312 121.223 -0.009 0.000 2.102 49 L HA -0.137 4.201 4.340 -0.002 0.000 0.202 49 L C 2.857 179.835 176.870 0.181 0.000 1.076 49 L CA 1.175 56.014 54.840 -0.002 0.000 0.761 49 L CB -0.468 41.431 42.059 -0.267 0.000 0.921 49 L HN 0.212 nan 8.230 nan 0.000 0.444 50 Q N 0.680 120.527 119.800 0.078 0.000 1.985 50 Q HA -0.289 4.050 4.340 -0.002 0.000 0.207 50 Q C 2.153 178.200 176.000 0.078 0.000 0.996 50 Q CA 2.011 57.862 55.803 0.080 0.000 0.851 50 Q CB -0.178 28.580 28.738 0.032 0.000 0.921 50 Q HN 0.102 nan 8.270 nan 0.000 0.418 51 R N -0.304 120.231 120.500 0.059 0.000 2.168 51 R HA -0.187 4.151 4.340 -0.002 0.000 0.242 51 R C 2.432 178.767 176.300 0.058 0.000 1.123 51 R CA 2.625 58.753 56.100 0.046 0.000 0.928 51 R CB -0.532 29.794 30.300 0.042 0.000 0.873 51 R HN 0.457 nan 8.270 nan 0.000 0.434 52 M N -0.528 119.141 119.600 0.115 0.000 2.260 52 M HA -0.232 4.247 4.480 -0.002 0.000 0.261 52 M C 2.086 178.404 176.300 0.030 0.000 1.066 52 M CA 1.893 57.281 55.300 0.147 0.000 1.082 52 M CB -0.188 32.603 32.600 0.318 0.000 1.388 52 M HN 0.206 nan 8.290 nan 0.000 0.419 53 E N -0.112 120.079 120.200 -0.016 0.000 2.122 53 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 53 E C 1.782 178.268 176.600 -0.190 0.000 0.977 53 E CA 1.834 58.041 56.400 -0.323 0.000 0.820 53 E CB -0.069 29.462 29.700 -0.281 0.000 0.770 53 E HN 0.488 nan 8.360 nan 0.000 0.462 54 T N -1.738 112.765 114.554 -0.084 0.000 2.985 54 T HA -0.101 4.247 4.350 -0.002 0.000 0.266 54 T C 1.646 176.313 174.700 -0.055 0.000 1.076 54 T CA 1.027 63.089 62.100 -0.065 0.000 1.135 54 T CB -0.485 68.362 68.868 -0.034 0.000 0.890 54 T HN 0.263 nan 8.240 nan 0.000 0.480 55 D N 1.293 121.668 120.400 -0.042 0.000 2.154 55 D HA -0.169 4.469 4.640 -0.002 0.000 0.190 55 D C 1.843 178.111 176.300 -0.054 0.000 1.003 55 D CA 1.259 55.239 54.000 -0.033 0.000 0.849 55 D CB -0.409 40.382 40.800 -0.014 0.000 0.942 55 D HN 0.257 nan 8.370 nan 0.000 0.446 56 L N 0.007 121.175 121.223 -0.091 0.000 1.948 56 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 56 L C 2.578 179.391 176.870 -0.095 0.000 1.074 56 L CA 1.513 56.288 54.840 -0.109 0.000 0.753 56 L CB -1.429 40.516 42.059 -0.189 0.000 0.888 56 L HN 0.114 nan 8.230 nan 0.000 0.432 57 Q N -0.766 118.966 119.800 -0.113 0.000 2.195 57 Q HA -0.368 3.970 4.340 -0.002 0.000 0.220 57 Q C 2.088 178.054 176.000 -0.056 0.000 1.070 57 Q CA 3.077 58.831 55.803 -0.082 0.000 0.945 57 Q CB -0.891 27.802 28.738 -0.076 0.000 1.085 57 Q HN 0.601 nan 8.270 nan 0.000 0.452 58 A N -0.670 122.122 122.820 -0.048 0.000 1.968 58 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 58 A C 1.859 179.425 177.584 -0.030 0.000 1.169 58 A CA 1.492 53.509 52.037 -0.034 0.000 0.638 58 A CB -0.307 18.677 19.000 -0.027 0.000 0.812 58 A HN 0.333 nan 8.150 nan 0.000 0.446 59 K N -0.798 119.582 120.400 -0.034 0.000 1.973 59 K HA -0.108 4.210 4.320 -0.002 0.000 0.212 59 K C 2.016 178.599 176.600 -0.029 0.000 1.047 59 K CA 1.808 58.078 56.287 -0.029 0.000 0.937 59 K CB -0.349 32.133 32.500 -0.029 0.000 0.721 59 K HN 0.424 nan 8.250 nan 0.000 0.440 60 M N 1.128 120.705 119.600 -0.038 0.000 2.255 60 M HA -0.240 4.238 4.480 -0.002 0.000 0.259 60 M C 2.163 178.446 176.300 -0.029 0.000 1.071 60 M CA 1.528 56.807 55.300 -0.035 0.000 1.074 60 M CB -0.097 32.476 32.600 -0.045 0.000 1.384 60 M HN 0.085 nan 8.290 nan 0.000 0.415 61 K N 0.096 120.479 120.400 -0.028 0.000 2.057 61 K HA -0.148 4.170 4.320 -0.002 0.000 0.206 61 K C 1.964 178.553 176.600 -0.018 0.000 1.050 61 K CA 1.160 57.434 56.287 -0.023 0.000 0.935 61 K CB 0.020 32.507 32.500 -0.023 0.000 0.715 61 K HN 0.265 nan 8.250 nan 0.000 0.439 62 K N 0.684 121.073 120.400 -0.018 0.000 2.063 62 K HA -0.120 4.198 4.320 -0.002 0.000 0.208 62 K C 2.065 178.657 176.600 -0.013 0.000 1.048 62 K CA 1.164 57.443 56.287 -0.014 0.000 0.928 62 K CB -0.107 32.385 32.500 -0.014 0.000 0.713 62 K HN 0.172 nan 8.250 nan 0.000 0.442 63 L N 0.806 122.020 121.223 -0.015 0.000 2.362 63 L HA -0.141 4.197 4.340 -0.002 0.000 0.219 63 L C 1.957 178.819 176.870 -0.012 0.000 1.134 63 L CA 0.576 55.408 54.840 -0.013 0.000 0.807 63 L CB -0.076 41.974 42.059 -0.015 0.000 0.927 63 L HN 0.161 nan 8.230 nan 0.000 0.447 64 Q N -0.482 119.310 119.800 -0.013 0.000 2.444 64 Q HA 0.033 4.372 4.340 -0.002 0.000 0.206 64 Q C 1.060 177.054 176.000 -0.010 0.000 0.948 64 Q CA 0.498 56.294 55.803 -0.012 0.000 0.946 64 Q CB 0.352 29.082 28.738 -0.013 0.000 1.027 64 Q HN 0.496 nan 8.270 nan 0.000 0.513 65 S N -1.858 113.837 115.700 -0.009 0.000 2.941 65 S HA 0.458 4.926 4.470 -0.002 0.000 0.248 65 S C 0.078 174.674 174.600 -0.007 0.000 0.962 65 S CA -0.486 57.709 58.200 -0.008 0.000 1.092 65 S CB 0.109 63.305 63.200 -0.008 0.000 1.113 65 S HN 0.014 nan 8.310 nan 0.000 0.512 66 M N 2.608 122.204 119.600 -0.007 0.000 2.464 66 M HA 0.471 4.950 4.480 -0.002 0.000 0.308 66 M C -0.556 175.740 176.300 -0.005 0.000 1.127 66 M CA -0.563 54.733 55.300 -0.006 0.000 0.913 66 M CB 2.743 35.340 32.600 -0.006 0.000 1.689 66 M HN 0.287 nan 8.290 nan 0.000 0.445 67 K N 1.500 121.897 120.400 -0.004 0.000 2.138 67 K HA 0.664 4.983 4.320 -0.002 0.000 0.251 67 K C -0.167 176.431 176.600 -0.004 0.000 1.015 67 K CA -0.735 55.550 56.287 -0.004 0.000 0.917 67 K CB 0.533 33.031 32.500 -0.003 0.000 1.021 67 K HN 0.670 nan 8.250 nan 0.000 0.485 68 A N 1.039 123.857 122.820 -0.003 0.000 2.540 68 A HA 0.367 4.685 4.320 -0.002 0.000 0.264 68 A C 0.410 177.993 177.584 -0.002 0.000 1.080 68 A CA 0.782 52.818 52.037 -0.003 0.000 0.776 68 A CB -1.075 17.923 19.000 -0.002 0.000 1.011 68 A HN 0.865 nan 8.150 nan 0.000 0.514 69 G N 0.170 108.969 108.800 -0.002 0.000 2.619 69 G HA2 0.481 4.440 3.960 -0.002 0.000 0.305 69 G HA3 0.481 4.440 3.960 -0.002 0.000 0.305 69 G C 0.493 175.392 174.900 -0.002 0.000 1.330 69 G CA 0.362 45.461 45.100 -0.002 0.000 0.789 69 G HN 1.222 nan 8.290 nan 0.000 0.487 70 S N -1.173 114.526 115.700 -0.001 0.000 2.502 70 S HA 0.132 4.600 4.470 -0.002 0.000 0.215 70 S C 0.989 175.588 174.600 -0.001 0.000 1.009 70 S CA 0.986 59.185 58.200 -0.001 0.000 0.908 70 S CB 0.271 63.471 63.200 -0.001 0.000 0.801 70 S HN 0.397 nan 8.310 nan 0.000 0.505 71 D N 2.499 122.898 120.400 -0.002 0.000 2.077 71 D HA -0.108 4.531 4.640 -0.002 0.000 0.193 71 D C 2.175 178.473 176.300 -0.003 0.000 0.989 71 D CA 0.936 54.935 54.000 -0.002 0.000 0.831 71 D CB -0.357 40.441 40.800 -0.002 0.000 0.979 71 D HN 0.216 nan 8.370 nan 0.000 0.449 72 R N 0.736 121.234 120.500 -0.003 0.000 2.112 72 R HA -0.159 4.179 4.340 -0.002 0.000 0.242 72 R C 2.117 178.415 176.300 -0.004 0.000 1.137 72 R CA 1.757 57.855 56.100 -0.004 0.000 0.944 72 R CB -1.115 29.183 30.300 -0.004 0.000 0.857 72 R HN 0.116 nan 8.270 nan 0.000 0.435 73 T N 1.066 115.619 114.554 -0.003 0.000 2.849 73 T HA -0.109 4.239 4.350 -0.002 0.000 0.270 73 T C 1.688 176.387 174.700 -0.002 0.000 1.066 73 T CA 1.228 63.327 62.100 -0.002 0.000 1.130 73 T CB -0.029 68.839 68.868 -0.001 0.000 0.864 73 T HN 0.149 nan 8.240 nan 0.000 0.481 74 K N 0.657 121.056 120.400 -0.001 0.000 2.067 74 K HA 0.146 4.465 4.320 -0.002 0.000 0.203 74 K C 2.131 178.730 176.600 -0.001 0.000 1.048 74 K CA 0.574 56.861 56.287 -0.001 0.000 0.954 74 K CB -0.765 31.735 32.500 -0.000 0.000 0.737 74 K HN 0.299 nan 8.250 nan 0.000 0.444 75 L N 2.129 123.350 121.223 -0.003 0.000 2.261 75 L HA -0.163 4.176 4.340 -0.002 0.000 0.216 75 L C 2.007 178.874 176.870 -0.005 0.000 1.114 75 L CA 1.771 56.609 54.840 -0.004 0.000 0.777 75 L CB -0.291 41.764 42.059 -0.006 0.000 0.910 75 L HN 0.214 nan 8.230 nan 0.000 0.440 76 E N -0.612 119.585 120.200 -0.005 0.000 2.072 76 E HA -0.210 4.138 4.350 -0.002 0.000 0.190 76 E C 2.127 178.726 176.600 -0.002 0.000 0.982 76 E CA 1.112 57.509 56.400 -0.005 0.000 0.803 76 E CB 0.029 29.726 29.700 -0.004 0.000 0.755 76 E HN 0.437 nan 8.360 nan 0.000 0.453 77 K N 0.458 120.858 120.400 -0.000 0.000 2.097 77 K HA -0.168 4.150 4.320 -0.002 0.000 0.206 77 K C 1.835 178.437 176.600 0.004 0.000 1.049 77 K CA 1.519 57.807 56.287 0.002 0.000 0.933 77 K CB -0.084 32.418 32.500 0.003 0.000 0.717 77 K HN 0.203 nan 8.250 nan 0.000 0.442 78 D N 0.108 120.509 120.400 0.002 0.000 2.183 78 D HA -0.108 4.531 4.640 -0.002 0.000 0.203 78 D C 1.499 177.801 176.300 0.003 0.000 0.969 78 D CA 0.787 54.789 54.000 0.004 0.000 0.842 78 D CB 0.033 40.835 40.800 0.003 0.000 0.957 78 D HN -0.068 nan 8.370 nan 0.000 0.484 79 V N 0.177 120.090 119.914 -0.002 0.000 3.306 79 V HA 0.111 4.230 4.120 -0.002 0.000 0.264 79 V C 1.928 178.020 176.094 -0.004 0.000 1.149 79 V CA 0.727 63.022 62.300 -0.008 0.000 1.143 79 V CB -0.212 31.601 31.823 -0.016 0.000 0.767 79 V HN 0.345 nan 8.190 nan 0.000 0.476 80 M N -1.269 118.332 119.600 0.002 0.000 2.371 80 M HA 0.223 4.702 4.480 -0.002 0.000 0.246 80 M C 1.852 178.161 176.300 0.016 0.000 1.103 80 M CA 0.652 55.956 55.300 0.007 0.000 1.010 80 M CB 0.324 32.928 32.600 0.005 0.000 1.457 80 M HN 0.380 nan 8.290 nan 0.000 0.486 81 A N -0.363 122.467 122.820 0.016 0.000 1.943 81 A HA -0.013 4.305 4.320 -0.002 0.000 0.213 81 A C 1.943 179.548 177.584 0.034 0.000 1.181 81 A CA 0.633 52.684 52.037 0.023 0.000 0.653 81 A CB -0.070 18.941 19.000 0.018 0.000 0.833 81 A HN 0.334 nan 8.150 nan 0.000 0.451 82 Q N -0.473 119.346 119.800 0.032 0.000 2.230 82 Q HA -0.074 4.265 4.340 -0.002 0.000 0.202 82 Q C 2.026 178.069 176.000 0.073 0.000 0.963 82 Q CA 1.149 56.981 55.803 0.048 0.000 0.866 82 Q CB -0.157 28.595 28.738 0.024 0.000 0.931 82 Q HN 0.643 nan 8.270 nan 0.000 0.452 83 R N 1.114 121.643 120.500 0.048 0.000 2.237 83 R HA -0.103 4.236 4.340 -0.002 0.000 0.219 83 R C 2.084 178.445 176.300 0.102 0.000 1.080 83 R CA 1.125 57.261 56.100 0.061 0.000 0.995 83 R CB 0.199 30.513 30.300 0.023 0.000 0.875 83 R HN 0.293 nan 8.270 nan 0.000 0.462 84 Q N -2.265 117.585 119.800 0.083 0.000 2.378 84 Q HA 0.047 4.385 4.340 -0.002 0.000 0.229 84 Q C 0.940 176.986 176.000 0.077 0.000 0.882 84 Q CA 0.818 56.665 55.803 0.074 0.000 0.936 84 Q CB 0.268 29.034 28.738 0.047 0.000 1.092 84 Q HN 0.070 nan 8.270 nan 0.000 0.535 85 T N 1.143 115.749 114.554 0.087 0.000 2.788 85 T HA -0.078 4.270 4.350 -0.002 0.000 0.268 85 T C 0.300 175.061 174.700 0.102 0.000 1.044 85 T CA 0.957 63.106 62.100 0.081 0.000 1.139 85 T CB -0.247 68.670 68.868 0.081 0.000 0.867 85 T HN 0.338 nan 8.240 nan 0.000 0.454 86 F N 1.116 121.067 119.950 0.003 0.000 2.759 86 F HA 0.576 5.102 4.527 -0.002 0.000 0.322 86 F C 0.791 176.590 175.800 -0.001 0.000 1.199 86 F CA -0.369 57.629 58.000 -0.004 0.000 1.272 86 F CB -0.269 38.724 39.000 -0.013 0.000 1.467 86 F HN 0.072 nan 8.300 nan 0.000 0.561 87 A N 0.168 122.982 122.820 -0.010 0.000 2.264 87 A HA 0.009 4.328 4.320 -0.002 0.000 0.150 87 A C 1.431 179.010 177.584 -0.008 0.000 1.931 87 A CA -0.084 51.963 52.037 0.017 0.000 1.453 87 A CB -0.277 18.780 19.000 0.096 0.000 1.599 87 A HN 0.388 nan 8.150 nan 0.000 0.338 88 Q N -0.456 119.342 119.800 -0.004 0.000 2.331 88 Q HA 0.051 4.390 4.340 -0.002 0.000 0.203 88 Q C 1.674 177.662 176.000 -0.021 0.000 0.944 88 Q CA 1.104 56.906 55.803 -0.001 0.000 0.892 88 Q CB 0.145 28.890 28.738 0.012 0.000 0.983 88 Q HN 0.363 nan 8.270 nan 0.000 0.482 89 K N -0.022 120.335 120.400 -0.072 0.000 2.262 89 K HA 0.134 4.453 4.320 -0.002 0.000 0.200 89 K C 0.213 176.727 176.600 -0.143 0.000 1.049 89 K CA 0.513 56.739 56.287 -0.101 0.000 0.979 89 K CB 0.545 32.955 32.500 -0.151 0.000 0.773 89 K HN 0.030 nan 8.250 nan 0.000 0.474 90 A N 1.216 123.890 122.820 -0.245 0.000 3.245 90 A HA 0.331 4.650 4.320 -0.002 0.000 0.282 90 A C -0.251 177.307 177.584 -0.043 0.000 1.417 90 A CA 0.084 51.974 52.037 -0.245 0.000 1.149 90 A CB -0.501 18.203 19.000 -0.495 0.000 1.155 90 A HN 0.357 nan 8.150 nan 0.000 0.602 91 Q N -2.173 117.660 119.800 0.054 0.000 5.799 91 Q HA -0.007 4.331 4.340 -0.002 0.000 0.279 91 Q C 0.744 176.778 176.000 0.056 0.000 0.917 91 Q CA 0.849 56.689 55.803 0.062 0.000 0.622 91 Q CB -1.483 27.272 28.738 0.029 0.000 0.671 91 Q HN 0.743 nan 8.270 nan 0.000 0.746 92 A N 0.417 123.277 122.820 0.066 0.000 1.970 92 A HA 0.210 4.528 4.320 -0.002 0.000 0.216 92 A C 1.681 179.330 177.584 0.109 0.000 1.170 92 A CA 1.163 53.241 52.037 0.068 0.000 0.645 92 A CB -0.469 18.565 19.000 0.058 0.000 0.816 92 A HN 0.485 nan 8.150 nan 0.000 0.447 93 F N 0.422 120.372 119.950 0.000 0.000 2.147 93 F HA 0.035 4.561 4.527 -0.003 0.000 0.291 93 F C 2.145 177.935 175.800 -0.017 0.000 1.093 93 F CA 1.720 59.741 58.000 0.034 0.000 1.263 93 F CB -0.186 38.804 39.000 -0.015 0.000 1.036 93 F HN 0.229 nan 8.300 nan 0.000 0.481 94 E N -0.003 120.359 120.200 0.270 0.000 2.153 94 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 94 E C 2.099 178.662 176.600 -0.062 0.000 0.988 94 E CA 1.281 57.745 56.400 0.105 0.000 0.811 94 E CB -0.077 29.706 29.700 0.137 0.000 0.746 94 E HN 0.628 nan 8.360 nan 0.000 0.466 95 Q N -0.139 119.642 119.800 -0.030 0.000 2.123 95 Q HA -0.117 4.221 4.340 -0.002 0.000 0.196 95 Q C 1.584 177.548 176.000 -0.060 0.000 0.958 95 Q CA 0.967 56.748 55.803 -0.037 0.000 0.841 95 Q CB -0.009 28.726 28.738 -0.006 0.000 0.915 95 Q HN 0.144 nan 8.270 nan 0.000 0.455 96 D N 0.500 120.869 120.400 -0.053 0.000 2.269 96 D HA -0.132 4.507 4.640 -0.002 0.000 0.208 96 D C 1.816 178.111 176.300 -0.009 0.000 0.963 96 D CA 0.783 54.796 54.000 0.021 0.000 0.864 96 D CB 0.199 41.061 40.800 0.103 0.000 0.936 96 D HN 0.128 nan 8.370 nan 0.000 0.505 97 R N -0.210 120.020 120.500 -0.451 0.000 2.210 97 R HA 0.271 4.610 4.340 -0.002 0.000 0.203 97 R C 1.770 177.834 176.300 -0.395 0.000 1.010 97 R CA 1.169 56.736 56.100 -0.888 0.000 1.008 97 R CB -0.284 28.954 30.300 -1.770 0.000 0.923 97 R HN -0.021 nan 8.270 nan 0.000 0.469 98 A N 0.925 123.603 122.820 -0.235 0.000 2.067 98 A HA 0.022 4.340 4.320 -0.002 0.000 0.217 98 A C 2.107 179.647 177.584 -0.073 0.000 1.156 98 A CA 0.894 52.853 52.037 -0.129 0.000 0.683 98 A CB -0.423 18.524 19.000 -0.087 0.000 0.808 98 A HN 0.341 nan 8.150 nan 0.000 0.455 99 R N -0.718 119.750 120.500 -0.053 0.000 2.225 99 R HA 0.161 4.499 4.340 -0.002 0.000 0.194 99 R C 1.799 178.109 176.300 0.017 0.000 0.957 99 R CA 0.253 56.346 56.100 -0.012 0.000 1.042 99 R CB -0.152 30.145 30.300 -0.004 0.000 1.004 99 R HN 0.421 nan 8.270 nan 0.000 0.509 100 R N -0.175 120.352 120.500 0.046 0.000 2.153 100 R HA 0.058 4.396 4.340 -0.002 0.000 0.218 100 R C 2.110 178.443 176.300 0.055 0.000 1.072 100 R CA 0.845 56.997 56.100 0.086 0.000 0.990 100 R CB -0.010 30.415 30.300 0.209 0.000 0.889 100 R HN 0.065 nan 8.270 nan 0.000 0.452 101 S N 0.767 116.468 115.700 0.002 0.000 2.399 101 S HA -0.070 4.399 4.470 -0.002 0.000 0.231 101 S C 1.591 176.213 174.600 0.036 0.000 1.022 101 S CA 1.024 59.228 58.200 0.007 0.000 0.983 101 S CB -0.088 63.084 63.200 -0.046 0.000 0.803 101 S HN 0.365 nan 8.310 nan 0.000 0.480 102 N N 0.319 119.028 118.700 0.015 0.000 2.135 102 N HA -0.065 4.673 4.740 -0.002 0.000 0.186 102 N C 1.677 177.210 175.510 0.039 0.000 1.027 102 N CA 1.136 54.195 53.050 0.016 0.000 0.849 102 N CB -0.091 38.395 38.487 -0.002 0.000 1.002 102 N HN 0.517 nan 8.380 nan 0.000 0.425 103 E N 0.846 121.068 120.200 0.038 0.000 2.051 103 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 103 E C 1.707 178.341 176.600 0.057 0.000 0.991 103 E CA 0.869 57.294 56.400 0.041 0.000 0.799 103 E CB 0.089 29.809 29.700 0.033 0.000 0.748 103 E HN 0.234 nan 8.360 nan 0.000 0.449 104 E N 0.500 120.741 120.200 0.069 0.000 2.110 104 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 104 E C 1.967 178.642 176.600 0.126 0.000 0.988 104 E CA 0.673 57.117 56.400 0.075 0.000 0.804 104 E CB -0.165 29.576 29.700 0.068 0.000 0.745 104 E HN 0.189 nan 8.360 nan 0.000 0.458 105 R N 0.208 120.824 120.500 0.194 0.000 2.070 105 R HA -0.106 4.232 4.340 -0.002 0.000 0.232 105 R C 2.399 178.833 176.300 0.223 0.000 1.138 105 R CA 1.663 57.963 56.100 0.334 0.000 0.936 105 R CB -0.615 29.790 30.300 0.175 0.000 0.839 105 R HN 0.219 nan 8.270 nan 0.000 0.429 106 G N 0.634 109.500 108.800 0.110 0.000 2.442 106 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.219 106 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.219 106 G C 1.387 176.328 174.900 0.069 0.000 1.141 106 G CA 0.790 45.934 45.100 0.072 0.000 0.763 106 G HN 0.300 nan 8.290 nan 0.000 0.554 107 K N -0.417 120.021 120.400 0.064 0.000 2.217 107 K HA 0.046 4.364 4.320 -0.002 0.000 0.202 107 K C 1.909 178.532 176.600 0.039 0.000 1.051 107 K CA 0.798 57.110 56.287 0.041 0.000 0.952 107 K CB -0.021 32.496 32.500 0.028 0.000 0.736 107 K HN 0.433 nan 8.250 nan 0.000 0.453 108 L N -2.963 118.294 121.223 0.058 0.000 2.693 108 L HA 0.218 4.557 4.340 -0.002 0.000 0.235 108 L C 1.147 178.055 176.870 0.063 0.000 1.127 108 L CA 0.469 55.322 54.840 0.022 0.000 0.914 108 L CB 0.030 42.057 42.059 -0.052 0.000 1.193 108 L HN -0.251 nan 8.230 nan 0.000 0.502 109 V N 0.578 120.564 119.914 0.119 0.000 2.871 109 V HA -0.139 3.980 4.120 -0.002 0.000 0.256 109 V C 2.542 178.677 176.094 0.068 0.000 1.082 109 V CA 2.049 64.426 62.300 0.130 0.000 1.105 109 V CB -0.135 31.764 31.823 0.126 0.000 0.713 109 V HN 0.823 nan 8.190 nan 0.000 0.473 110 T N -2.627 111.956 114.554 0.047 0.000 2.983 110 T HA -0.084 4.265 4.350 -0.002 0.000 0.250 110 T C 1.972 176.683 174.700 0.019 0.000 1.037 110 T CA 0.553 62.670 62.100 0.029 0.000 1.142 110 T CB -0.288 68.594 68.868 0.023 0.000 0.876 110 T HN 0.345 nan 8.240 nan 0.000 0.455 111 R N 0.704 121.212 120.500 0.013 0.000 2.159 111 R HA -0.090 4.249 4.340 -0.002 0.000 0.252 111 R C 2.387 178.690 176.300 0.005 0.000 1.144 111 R CA 2.311 58.413 56.100 0.002 0.000 0.961 111 R CB -0.807 29.486 30.300 -0.011 0.000 0.877 111 R HN 0.456 nan 8.270 nan 0.000 0.444 112 I N -0.184 120.395 120.570 0.014 0.000 2.252 112 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 112 I C 2.585 178.714 176.117 0.020 0.000 1.102 112 I CA 1.182 62.494 61.300 0.019 0.000 1.385 112 I CB -0.122 37.904 38.000 0.042 0.000 1.064 112 I HN 0.218 nan 8.210 nan 0.000 0.414 113 Q N 0.144 119.958 119.800 0.023 0.000 2.079 113 Q HA -0.180 4.159 4.340 -0.002 0.000 0.200 113 Q C 2.137 178.144 176.000 0.011 0.000 0.974 113 Q CA 2.074 57.888 55.803 0.019 0.000 0.840 113 Q CB -0.030 28.720 28.738 0.019 0.000 0.898 113 Q HN 0.357 nan 8.270 nan 0.000 0.430 114 T N -0.106 114.454 114.554 0.009 0.000 2.821 114 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 114 T C 1.641 176.343 174.700 0.003 0.000 1.046 114 T CA 1.118 63.222 62.100 0.005 0.000 1.139 114 T CB -0.348 68.522 68.868 0.004 0.000 0.871 114 T HN 0.447 nan 8.240 nan 0.000 0.454 115 A N 0.902 123.724 122.820 0.003 0.000 1.898 115 A HA -0.018 4.300 4.320 -0.002 0.000 0.216 115 A C 2.550 180.135 177.584 0.002 0.000 1.181 115 A CA 1.209 53.246 52.037 0.001 0.000 0.620 115 A CB -0.956 18.044 19.000 -0.001 0.000 0.819 115 A HN 0.346 nan 8.150 nan 0.000 0.442 116 V N 0.600 120.517 119.914 0.005 0.000 2.287 116 V HA -0.328 3.790 4.120 -0.002 0.000 0.248 116 V C 2.563 178.659 176.094 0.003 0.000 1.053 116 V CA 2.523 64.826 62.300 0.005 0.000 1.027 116 V CB -0.751 31.077 31.823 0.008 0.000 0.646 116 V HN 0.736 nan 8.190 nan 0.000 0.447 117 K N 0.097 120.499 120.400 0.003 0.000 2.103 117 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 117 K C 2.451 179.051 176.600 0.001 0.000 1.048 117 K CA 1.850 58.138 56.287 0.002 0.000 0.930 117 K CB -0.297 32.205 32.500 0.003 0.000 0.716 117 K HN 0.459 nan 8.250 nan 0.000 0.444 118 S N -0.121 115.579 115.700 0.000 0.000 2.355 118 S HA -0.090 4.378 4.470 -0.002 0.000 0.222 118 S C 1.951 176.550 174.600 -0.001 0.000 1.031 118 S CA 1.245 59.444 58.200 -0.001 0.000 0.993 118 S CB -0.272 62.928 63.200 -0.001 0.000 0.859 118 S HN 0.201 nan 8.310 nan 0.000 0.453 119 V N 2.554 122.467 119.914 -0.001 0.000 2.287 119 V HA -0.161 3.957 4.120 -0.002 0.000 0.248 119 V C 3.058 179.150 176.094 -0.002 0.000 1.053 119 V CA 1.912 64.210 62.300 -0.002 0.000 1.027 119 V CB -1.554 30.267 31.823 -0.002 0.000 0.646 119 V HN 0.657 nan 8.190 nan 0.000 0.447 120 A N 0.183 123.002 122.820 -0.002 0.000 1.908 120 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 120 A C 2.115 179.698 177.584 -0.002 0.000 1.181 120 A CA 2.093 54.129 52.037 -0.002 0.000 0.627 120 A CB -0.712 18.288 19.000 -0.001 0.000 0.818 120 A HN 0.643 nan 8.150 nan 0.000 0.445 121 N N -0.237 118.463 118.700 -0.001 0.000 2.120 121 N HA -0.141 4.597 4.740 -0.002 0.000 0.188 121 N C 2.086 177.595 175.510 -0.002 0.000 1.024 121 N CA 1.449 54.498 53.050 -0.001 0.000 0.852 121 N CB -0.297 38.190 38.487 -0.001 0.000 1.003 121 N HN 0.493 nan 8.380 nan 0.000 0.424 122 S N 1.119 116.817 115.700 -0.002 0.000 2.365 122 S HA -0.157 4.311 4.470 -0.002 0.000 0.225 122 S C 1.516 176.114 174.600 -0.003 0.000 1.039 122 S CA 1.415 59.614 58.200 -0.002 0.000 1.033 122 S CB -0.027 63.171 63.200 -0.003 0.000 0.887 122 S HN 0.385 nan 8.310 nan 0.000 0.447 123 Q N -0.054 119.744 119.800 -0.003 0.000 2.246 123 Q HA 0.138 4.477 4.340 -0.002 0.000 0.202 123 Q C -0.760 175.238 176.000 -0.003 0.000 0.883 123 Q CA 0.061 55.862 55.803 -0.004 0.000 0.952 123 Q CB 0.421 29.157 28.738 -0.005 0.000 1.078 123 Q HN 0.415 nan 8.270 nan 0.000 0.493 124 D N 0.794 121.193 120.400 -0.003 0.000 2.689 124 D HA -0.193 4.445 4.640 -0.002 0.000 0.237 124 D C -0.731 175.567 176.300 -0.002 0.000 1.148 124 D CA 0.955 54.954 54.000 -0.002 0.000 0.656 124 D CB -1.333 39.466 40.800 -0.002 0.000 1.050 124 D HN 0.383 nan 8.370 nan 0.000 0.426 125 I N 0.786 121.355 120.570 -0.003 0.000 2.331 125 I HA 0.082 4.251 4.170 -0.002 0.000 0.292 125 I C 1.494 177.610 176.117 -0.002 0.000 0.998 125 I CA -0.460 60.838 61.300 -0.003 0.000 1.267 125 I CB 1.201 39.198 38.000 -0.004 0.000 1.386 125 I HN -0.175 nan 8.210 nan 0.000 0.476 126 D N 5.948 126.347 120.400 -0.002 0.000 2.333 126 D HA 0.166 4.805 4.640 -0.002 0.000 0.208 126 D C 0.149 176.449 176.300 -0.001 0.000 0.984 126 D CA 0.931 54.930 54.000 -0.001 0.000 0.873 126 D CB 1.158 41.958 40.800 -0.000 0.000 0.935 126 D HN 0.270 nan 8.370 nan 0.000 0.521 127 L N 1.192 122.414 121.223 -0.001 0.000 2.516 127 L HA 0.277 4.615 4.340 -0.002 0.000 0.267 127 L C -1.718 175.150 176.870 -0.003 0.000 0.957 127 L CA -0.467 54.372 54.840 -0.001 0.000 0.860 127 L CB 2.619 44.678 42.059 -0.001 0.000 1.265 127 L HN -0.370 nan 8.230 nan 0.000 0.403 128 V N 5.245 125.158 119.914 -0.002 0.000 2.409 128 V HA 0.490 4.609 4.120 -0.002 0.000 0.291 128 V C -0.156 175.937 176.094 -0.002 0.000 1.020 128 V CA -0.505 61.793 62.300 -0.003 0.000 0.848 128 V CB 2.114 33.937 31.823 -0.001 0.000 0.990 128 V HN 0.442 nan 8.190 nan 0.000 0.430 129 V N 3.216 123.127 119.914 -0.004 0.000 2.630 129 V HA 0.384 4.502 4.120 -0.002 0.000 0.305 129 V C -0.132 175.960 176.094 -0.003 0.000 1.046 129 V CA -0.857 61.441 62.300 -0.003 0.000 0.934 129 V CB 2.174 33.995 31.823 -0.003 0.000 1.003 129 V HN 0.878 nan 8.190 nan 0.000 0.451 130 D N 2.036 122.436 120.400 -0.001 0.000 2.425 130 D HA 0.382 5.021 4.640 -0.002 0.000 0.247 130 D C 1.086 177.385 176.300 -0.002 0.000 1.147 130 D CA 0.633 54.633 54.000 0.000 0.000 0.879 130 D CB 1.598 42.398 40.800 0.000 0.000 1.179 130 D HN 0.701 nan 8.370 nan 0.000 0.456 131 A N 4.214 127.032 122.820 -0.002 0.000 1.948 131 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 131 A C 1.832 179.416 177.584 -0.001 0.000 1.177 131 A CA 1.634 53.669 52.037 -0.004 0.000 0.636 131 A CB -0.564 18.433 19.000 -0.004 0.000 0.815 131 A HN 0.785 nan 8.150 nan 0.000 0.449 132 N N 0.300 119.001 118.700 0.000 0.000 2.550 132 N HA 0.110 4.849 4.740 -0.002 0.000 0.186 132 N C 0.996 176.508 175.510 0.002 0.000 1.110 132 N CA 1.201 54.251 53.050 0.001 0.000 0.912 132 N CB -0.384 38.101 38.487 -0.003 0.000 0.968 132 N HN 0.411 nan 8.380 nan 0.000 0.448 133 A N -0.156 122.665 122.820 0.002 0.000 2.387 133 A HA 0.408 4.726 4.320 -0.002 0.000 0.234 133 A C 0.138 177.727 177.584 0.009 0.000 1.253 133 A CA -0.290 51.750 52.037 0.004 0.000 0.894 133 A CB 0.434 19.436 19.000 0.003 0.000 0.963 133 A HN 0.079 nan 8.150 nan 0.000 0.508 134 V N -0.684 119.235 119.914 0.010 0.000 2.604 134 V HA 0.555 4.673 4.120 -0.002 0.000 0.305 134 V C 0.974 177.086 176.094 0.030 0.000 1.043 134 V CA 0.056 62.366 62.300 0.016 0.000 0.888 134 V CB 1.510 33.333 31.823 0.000 0.000 0.995 134 V HN 0.300 nan 8.190 nan 0.000 0.429 135 A N 3.867 126.721 122.820 0.057 0.000 2.115 135 A HA 0.357 4.675 4.320 -0.002 0.000 0.211 135 A C 0.165 177.843 177.584 0.157 0.000 1.169 135 A CA 0.693 52.779 52.037 0.083 0.000 0.787 135 A CB 0.195 19.241 19.000 0.076 0.000 0.858 135 A HN 0.908 nan 8.150 nan 0.000 0.474 136 Y N 0.676 120.976 120.300 0.001 0.000 2.474 136 Y HA 0.415 4.965 4.550 0.000 0.000 0.326 136 Y C -1.972 173.929 175.900 0.002 0.000 1.160 136 Y CA -1.650 56.451 58.100 0.002 0.000 1.056 136 Y CB 1.185 39.646 38.460 0.001 0.000 1.330 136 Y HN 0.284 nan 8.280 nan 0.000 0.447 137 N N 3.572 121.813 118.700 -0.764 0.000 2.371 137 N HA 0.408 5.147 4.740 -0.002 0.000 0.291 137 N C -1.101 173.899 175.510 -0.850 0.000 1.053 137 N CA -0.443 52.264 53.050 -0.572 0.000 0.870 137 N CB 2.123 40.448 38.487 -0.270 0.000 1.503 137 N HN 0.655 nan 8.380 nan 0.000 0.485 138 S N 1.236 116.658 115.700 -0.464 0.000 2.633 138 S HA 0.095 4.564 4.470 -0.002 0.000 0.257 138 S C 1.435 175.943 174.600 -0.154 0.000 1.265 138 S CA 0.116 58.186 58.200 -0.217 0.000 0.980 138 S CB 0.442 63.661 63.200 0.032 0.000 1.017 138 S HN 0.744 nan 8.310 nan 0.000 0.577 139 S N -1.088 114.573 115.700 -0.064 0.000 2.515 139 S HA -0.081 4.387 4.470 -0.002 0.000 0.231 139 S C 1.034 175.615 174.600 -0.032 0.000 0.987 139 S CA 1.051 59.224 58.200 -0.044 0.000 0.936 139 S CB -0.705 62.487 63.200 -0.014 0.000 0.766 139 S HN 0.781 nan 8.310 nan 0.000 0.528 140 D N 0.831 121.217 120.400 -0.023 0.000 2.363 140 D HA 0.066 4.705 4.640 -0.002 0.000 0.220 140 D C -0.311 175.973 176.300 -0.028 0.000 0.994 140 D CA 0.318 54.308 54.000 -0.017 0.000 0.890 140 D CB 0.197 40.995 40.800 -0.003 0.000 0.906 140 D HN 0.265 nan 8.370 nan 0.000 0.530 141 V N 1.495 121.379 119.914 -0.050 0.000 2.313 141 V HA 0.196 4.314 4.120 -0.002 0.000 0.278 141 V C 0.087 176.146 176.094 -0.058 0.000 1.017 141 V CA -0.963 61.306 62.300 -0.052 0.000 0.823 141 V CB 1.423 33.208 31.823 -0.065 0.000 1.010 141 V HN -0.072 nan 8.190 nan 0.000 0.443 142 K N 3.007 123.383 120.400 -0.040 0.000 2.249 142 K HA 0.184 4.502 4.320 -0.002 0.000 0.280 142 K C -0.213 176.365 176.600 -0.036 0.000 1.033 142 K CA -0.516 55.749 56.287 -0.036 0.000 0.946 142 K CB 0.712 33.198 32.500 -0.024 0.000 1.005 142 K HN 0.656 nan 8.250 nan 0.000 0.469 143 D N 4.803 125.181 120.400 -0.038 0.000 2.352 143 D HA 0.040 4.679 4.640 -0.002 0.000 0.245 143 D C 0.756 177.044 176.300 -0.019 0.000 1.224 143 D CA -0.264 53.718 54.000 -0.030 0.000 0.879 143 D CB 0.430 41.211 40.800 -0.032 0.000 1.057 143 D HN 0.553 nan 8.370 nan 0.000 0.491 144 I N 0.702 121.263 120.570 -0.014 0.000 3.861 144 I HA 0.076 4.245 4.170 -0.002 0.000 0.329 144 I C 1.196 177.310 176.117 -0.006 0.000 1.321 144 I CA -0.423 60.872 61.300 -0.010 0.000 1.126 144 I CB 0.018 38.013 38.000 -0.008 0.000 1.018 144 I HN 0.030 nan 8.210 nan 0.000 0.407 145 T N 1.909 116.460 114.554 -0.005 0.000 2.665 145 T HA -0.211 4.137 4.350 -0.002 0.000 0.268 145 T C 2.178 176.878 174.700 -0.001 0.000 1.035 145 T CA 2.189 64.289 62.100 0.000 0.000 1.151 145 T CB -0.193 68.676 68.868 0.002 0.000 0.862 145 T HN 0.639 nan 8.240 nan 0.000 0.438 146 A N 1.913 124.731 122.820 -0.003 0.000 1.902 146 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 146 A C 2.076 179.658 177.584 -0.005 0.000 1.181 146 A CA 1.758 53.792 52.037 -0.004 0.000 0.623 146 A CB -0.637 18.360 19.000 -0.005 0.000 0.818 146 A HN 0.369 nan 8.150 nan 0.000 0.443 147 D N -0.397 120.000 120.400 -0.005 0.000 2.218 147 D HA -0.073 4.566 4.640 -0.002 0.000 0.204 147 D C 1.896 178.193 176.300 -0.004 0.000 0.976 147 D CA 1.176 55.173 54.000 -0.005 0.000 0.853 147 D CB -0.216 40.581 40.800 -0.005 0.000 0.939 147 D HN 0.261 nan 8.370 nan 0.000 0.481 148 V N 0.969 120.881 119.914 -0.003 0.000 2.591 148 V HA -0.074 4.045 4.120 -0.002 0.000 0.249 148 V C 2.361 178.453 176.094 -0.005 0.000 1.053 148 V CA 0.598 62.896 62.300 -0.002 0.000 1.068 148 V CB -0.036 31.788 31.823 0.001 0.000 0.689 148 V HN 0.244 nan 8.190 nan 0.000 0.462 149 L N -0.013 121.207 121.223 -0.006 0.000 2.072 149 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 149 L C 2.528 179.391 176.870 -0.012 0.000 1.079 149 L CA 1.774 56.607 54.840 -0.010 0.000 0.752 149 L CB -0.395 41.658 42.059 -0.010 0.000 0.906 149 L HN 0.316 nan 8.230 nan 0.000 0.436 150 K N -0.412 119.983 120.400 -0.009 0.000 2.152 150 K HA -0.268 4.050 4.320 -0.002 0.000 0.206 150 K C 1.914 178.508 176.600 -0.009 0.000 1.048 150 K CA 1.668 57.950 56.287 -0.009 0.000 0.933 150 K CB 0.003 32.499 32.500 -0.007 0.000 0.721 150 K HN 0.250 nan 8.250 nan 0.000 0.447 151 Q N 0.835 120.630 119.800 -0.008 0.000 2.402 151 Q HA 0.017 4.356 4.340 -0.002 0.000 0.206 151 Q C -0.157 175.838 176.000 -0.010 0.000 0.919 151 Q CA 0.144 55.943 55.803 -0.008 0.000 0.923 151 Q CB 0.454 29.189 28.738 -0.005 0.000 1.048 151 Q HN -0.078 nan 8.270 nan 0.000 0.515 152 V N 1.999 121.906 119.914 -0.012 0.000 2.788 152 V HA -0.014 4.104 4.120 -0.002 0.000 0.307 152 V C 0.453 176.536 176.094 -0.017 0.000 1.069 152 V CA 0.580 62.871 62.300 -0.016 0.000 1.173 152 V CB 0.681 32.489 31.823 -0.024 0.000 0.925 152 V HN 0.263 nan 8.190 nan 0.000 0.492 153 K N 0.000 120.390 120.400 -0.016 0.000 2.780 153 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 153 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 153 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543