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 2i6k_1_B DATA FIRST_RESID 8 DATA SEQUENCE HLDKQQVQLL AEXCILIDEN DNKIGAETKK NCHLNENIEK GLLHRAFSVF DATA SEQUENCE LFNTENKLLL QQRSDAKITF PGCFTNTCCS HPLSNPAELE ESDALGVRRA DATA SEQUENCE AQRRLKAELG IPLEEVPPEE INYLTRIHYK AQSDGIWGEH EIDYILLVRX DATA SEQUENCE NVTLNPDPNE IKSYCYVSKE ELKELLKKAA SGEIKITPWF KIIAATFLFK DATA SEQUENCE WWDNLNHLNQ FVDHEKIYR 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.333 175.328 0.009 0.000 0.993 8 H CA 0.000 56.062 56.048 0.024 0.000 1.023 8 H CB 0.000 29.772 29.762 0.017 0.000 1.292 9 L N 0.066 121.117 121.223 -0.287 0.000 2.330 9 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 9 L C 0.553 177.262 176.870 -0.268 0.000 1.013 9 L CA -1.053 53.639 54.840 -0.246 0.000 0.816 9 L CB 1.646 43.556 42.059 -0.248 0.000 1.287 9 L HN 0.231 nan 8.230 nan 0.000 0.435 10 D N 0.883 121.174 120.400 -0.182 0.000 2.525 10 D HA -0.045 4.595 4.640 -0.000 0.000 0.235 10 D C 0.904 177.113 176.300 -0.151 0.000 1.137 10 D CA 0.353 54.268 54.000 -0.142 0.000 0.868 10 D CB 0.931 41.659 40.800 -0.120 0.000 1.180 10 D HN 0.387 nan 8.370 nan 0.000 0.465 11 K N 2.141 122.473 120.400 -0.114 0.000 2.057 11 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 11 K C 1.906 178.456 176.600 -0.083 0.000 1.050 11 K CA 1.202 57.431 56.287 -0.096 0.000 0.935 11 K CB -0.012 32.452 32.500 -0.060 0.000 0.715 11 K HN 0.628 nan 8.250 nan 0.000 0.439 12 Q N 0.322 120.076 119.800 -0.077 0.000 2.119 12 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 12 Q C 2.151 178.101 176.000 -0.084 0.000 0.972 12 Q CA 0.915 56.677 55.803 -0.069 0.000 0.847 12 Q CB 0.033 28.734 28.738 -0.061 0.000 0.903 12 Q HN 0.228 nan 8.270 nan 0.000 0.433 13 Q N 0.126 119.861 119.800 -0.108 0.000 2.124 13 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 13 Q C 2.261 178.177 176.000 -0.140 0.000 0.977 13 Q CA 1.066 56.787 55.803 -0.135 0.000 0.850 13 Q CB -0.246 28.389 28.738 -0.172 0.000 0.901 13 Q HN 0.264 nan 8.270 nan 0.000 0.429 14 V N 1.418 121.252 119.914 -0.134 0.000 2.358 14 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 14 V C 2.428 178.482 176.094 -0.067 0.000 1.047 14 V CA 1.959 64.192 62.300 -0.112 0.000 1.035 14 V CB -0.711 31.041 31.823 -0.120 0.000 0.658 14 V HN 0.429 nan 8.190 nan 0.000 0.452 15 Q N 0.437 120.201 119.800 -0.060 0.000 2.291 15 Q HA -0.136 4.203 4.340 -0.000 0.000 0.206 15 Q C 1.785 177.763 176.000 -0.037 0.000 0.976 15 Q CA 1.863 57.642 55.803 -0.039 0.000 0.875 15 Q CB -0.621 28.096 28.738 -0.035 0.000 0.927 15 Q HN 0.579 nan 8.270 nan 0.000 0.450 16 L N -0.252 120.940 121.223 -0.052 0.000 2.418 16 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 16 L C 1.829 178.676 176.870 -0.038 0.000 1.125 16 L CA 0.243 55.056 54.840 -0.046 0.000 0.835 16 L CB -0.123 41.897 42.059 -0.064 0.000 0.953 16 L HN 0.305 nan 8.230 nan 0.000 0.454 17 L N -0.367 120.831 121.223 -0.043 0.000 2.450 17 L HA -0.135 4.204 4.340 -0.000 0.000 0.224 17 L C 2.431 179.306 176.870 0.008 0.000 1.149 17 L CA 0.639 55.470 54.840 -0.015 0.000 0.816 17 L CB -0.530 41.533 42.059 0.006 0.000 0.932 17 L HN 0.242 nan 8.230 nan 0.000 0.449 18 A N -0.929 121.891 122.820 0.000 0.000 2.218 18 A HA 0.024 4.344 4.320 -0.000 0.000 0.209 18 A C 1.078 178.662 177.584 0.000 0.000 1.168 18 A CA -0.009 52.030 52.037 0.004 0.000 0.804 18 A CB -0.127 18.873 19.000 0.001 0.000 0.834 18 A HN 0.330 nan 8.150 nan 0.000 0.482 22 I N 2.333 122.910 120.570 0.011 0.000 2.352 22 I HA 0.334 4.503 4.170 -0.000 0.000 0.290 22 I C -0.209 175.916 176.117 0.013 0.000 1.036 22 I CA 0.057 61.360 61.300 0.006 0.000 1.336 22 I CB 0.389 38.388 38.000 -0.001 0.000 1.407 22 I HN 0.337 nan 8.210 nan 0.000 0.497 23 L N 7.729 128.949 121.223 -0.004 0.000 2.305 23 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 23 L C 0.043 176.899 176.870 -0.022 0.000 1.085 23 L CA -0.385 54.449 54.840 -0.009 0.000 0.813 23 L CB 0.744 42.795 42.059 -0.013 0.000 1.157 23 L HN 0.584 nan 8.230 nan 0.000 0.436 24 I N -1.096 119.447 120.570 -0.045 0.000 2.892 24 I HA 0.568 4.737 4.170 -0.000 0.000 0.306 24 I C -0.807 175.266 176.117 -0.073 0.000 1.078 24 I CA -1.060 60.207 61.300 -0.056 0.000 1.032 24 I CB 2.117 40.077 38.000 -0.066 0.000 1.229 24 I HN 0.455 nan 8.210 nan 0.000 0.435 25 D N 1.816 122.181 120.400 -0.058 0.000 2.478 25 D HA 0.117 4.756 4.640 -0.000 0.000 0.269 25 D C 0.479 176.720 176.300 -0.099 0.000 1.232 25 D CA -0.286 53.680 54.000 -0.057 0.000 1.059 25 D CB 0.520 41.304 40.800 -0.026 0.000 1.104 25 D HN 0.671 nan 8.370 nan 0.000 0.566 26 E N -1.194 118.959 120.200 -0.078 0.000 2.472 26 E HA -0.101 4.248 4.350 -0.000 0.000 0.200 26 E C 0.294 176.840 176.600 -0.090 0.000 1.046 26 E CA 0.577 56.908 56.400 -0.114 0.000 0.871 26 E CB -0.400 29.296 29.700 -0.007 0.000 0.806 26 E HN 0.446 nan 8.360 nan 0.000 0.533 27 N N 0.819 119.488 118.700 -0.051 0.000 2.273 27 N HA -0.011 4.729 4.740 -0.000 0.000 0.231 27 N C -0.524 174.975 175.510 -0.019 0.000 1.134 27 N CA -0.093 52.942 53.050 -0.026 0.000 0.856 27 N CB 0.639 39.124 38.487 -0.004 0.000 1.068 27 N HN -0.059 nan 8.380 nan 0.000 0.510 28 D N 0.392 120.767 120.400 -0.041 0.000 3.041 28 D HA -0.185 4.455 4.640 -0.000 0.000 0.220 28 D C -1.146 175.165 176.300 0.018 0.000 1.157 28 D CA 0.751 54.750 54.000 -0.002 0.000 0.876 28 D CB -1.745 39.081 40.800 0.043 0.000 1.107 28 D HN 0.427 nan 8.370 nan 0.000 0.422 29 N N 0.886 119.585 118.700 -0.002 0.000 2.455 29 N HA 0.124 4.864 4.740 -0.000 0.000 0.280 29 N C -0.202 175.304 175.510 -0.008 0.000 1.055 29 N CA -0.670 52.381 53.050 0.002 0.000 0.961 29 N CB 0.995 39.482 38.487 0.000 0.000 1.121 29 N HN 0.018 nan 8.380 nan 0.000 0.476 30 K N 3.066 123.463 120.400 -0.006 0.000 2.412 30 K HA 0.063 4.383 4.320 -0.000 0.000 0.281 30 K C 0.378 176.971 176.600 -0.011 0.000 1.027 30 K CA 0.226 56.506 56.287 -0.011 0.000 0.989 30 K CB 0.380 32.872 32.500 -0.012 0.000 0.935 30 K HN 0.755 nan 8.250 nan 0.000 0.475 31 I N 0.293 120.855 120.570 -0.013 0.000 4.403 31 I HA 0.385 4.554 4.170 -0.000 0.000 0.331 31 I C 0.646 176.757 176.117 -0.010 0.000 1.327 31 I CA -0.379 60.914 61.300 -0.010 0.000 1.175 31 I CB 0.950 38.943 38.000 -0.011 0.000 1.165 31 I HN 0.596 nan 8.210 nan 0.000 0.413 32 G N 1.217 110.010 108.800 -0.011 0.000 2.341 32 G HA2 0.692 4.652 3.960 -0.000 0.000 0.299 32 G HA3 0.692 4.652 3.960 -0.000 0.000 0.299 32 G C -2.128 172.764 174.900 -0.013 0.000 1.274 32 G CA -0.158 44.936 45.100 -0.011 0.000 0.853 32 G HN 0.425 nan 8.290 nan 0.000 0.493 33 A N -0.600 122.211 122.820 -0.014 0.000 2.449 33 A HA 0.901 5.221 4.320 -0.000 0.000 0.302 33 A C -0.993 176.579 177.584 -0.021 0.000 1.048 33 A CA -0.282 51.745 52.037 -0.017 0.000 0.708 33 A CB 2.256 21.247 19.000 -0.014 0.000 1.274 33 A HN 1.124 nan 8.150 nan 0.000 0.410 34 E N 0.459 120.639 120.200 -0.032 0.000 2.366 34 E HA 0.555 4.905 4.350 -0.000 0.000 0.278 34 E C -0.173 176.398 176.600 -0.048 0.000 0.923 34 E CA -0.071 56.306 56.400 -0.037 0.000 0.761 34 E CB 1.517 31.190 29.700 -0.045 0.000 1.231 34 E HN 0.910 nan 8.360 nan 0.000 0.443 35 T N 0.950 115.486 114.554 -0.030 0.000 2.940 35 T HA 0.056 4.405 4.350 -0.000 0.000 0.309 35 T C 1.205 175.888 174.700 -0.029 0.000 1.056 35 T CA 0.247 62.336 62.100 -0.019 0.000 1.137 35 T CB 0.944 69.815 68.868 0.006 0.000 0.976 35 T HN 0.713 nan 8.240 nan 0.000 0.547 36 K N 2.042 122.429 120.400 -0.023 0.000 2.077 36 K HA -0.289 4.031 4.320 -0.000 0.000 0.213 36 K C 2.236 178.931 176.600 0.158 0.000 1.051 36 K CA 2.083 58.374 56.287 0.007 0.000 0.929 36 K CB -0.242 32.252 32.500 -0.010 0.000 0.715 36 K HN 0.796 nan 8.250 nan 0.000 0.451 37 K N 0.272 120.755 120.400 0.139 0.000 2.009 37 K HA -0.194 4.125 4.320 -0.000 0.000 0.210 37 K C 1.806 178.539 176.600 0.222 0.000 1.049 37 K CA 1.938 58.387 56.287 0.270 0.000 0.929 37 K CB -0.176 32.454 32.500 0.217 0.000 0.714 37 K HN 0.200 nan 8.250 nan 0.000 0.440 38 N N 0.737 119.488 118.700 0.084 0.000 2.166 38 N HA -0.142 4.597 4.740 -0.000 0.000 0.186 38 N C 1.856 177.356 175.510 -0.017 0.000 1.019 38 N CA 1.210 54.270 53.050 0.017 0.000 0.856 38 N CB -0.684 37.799 38.487 -0.007 0.000 0.993 38 N HN 0.305 nan 8.380 nan 0.000 0.426 39 C N -0.109 119.145 119.300 -0.077 0.000 2.432 39 C HA -0.056 4.404 4.460 -0.000 0.000 0.282 39 C C 1.564 176.339 174.990 -0.359 0.000 1.388 39 C CA 0.433 59.280 59.018 -0.285 0.000 1.777 39 C CB -1.268 26.072 27.740 -0.667 0.000 1.882 39 C HN 0.487 nan 8.230 nan 0.000 0.520 40 H N -1.087 118.005 119.070 0.036 0.000 2.594 40 H HA 0.352 4.908 4.556 -0.000 0.000 0.279 40 H C 0.200 175.651 175.328 0.205 0.000 1.042 40 H CA -0.140 56.028 56.048 0.200 0.000 1.177 40 H CB 0.018 29.957 29.762 0.294 0.000 1.524 40 H HN 0.303 nan 8.280 nan 0.000 0.537 41 L N 1.225 122.493 121.223 0.074 0.000 2.319 41 L HA 0.093 4.433 4.340 -0.000 0.000 0.280 41 L C 0.907 177.738 176.870 -0.066 0.000 1.099 41 L CA -0.411 54.345 54.840 -0.140 0.000 0.828 41 L CB 0.895 42.817 42.059 -0.228 0.000 1.150 41 L HN 0.291 nan 8.230 nan 0.000 0.442 42 N N 2.349 121.002 118.700 -0.077 0.000 2.137 42 N HA -0.234 4.505 4.740 -0.000 0.000 0.190 42 N C 1.607 177.088 175.510 -0.048 0.000 1.017 42 N CA 1.614 54.644 53.050 -0.033 0.000 0.859 42 N CB -0.025 38.446 38.487 -0.028 0.000 1.002 42 N HN 0.739 nan 8.380 nan 0.000 0.428 43 E N 0.534 120.686 120.200 -0.080 0.000 2.118 43 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 43 E C 1.146 177.719 176.600 -0.045 0.000 0.992 43 E CA 1.217 57.578 56.400 -0.065 0.000 0.804 43 E CB -0.127 29.522 29.700 -0.085 0.000 0.741 43 E HN 0.219 nan 8.360 nan 0.000 0.458 44 N N 0.600 119.273 118.700 -0.044 0.000 2.290 44 N HA 0.013 4.752 4.740 -0.000 0.000 0.179 44 N C 1.980 177.493 175.510 0.006 0.000 1.016 44 N CA 0.956 53.994 53.050 -0.021 0.000 0.871 44 N CB -0.082 38.390 38.487 -0.025 0.000 0.987 44 N HN 0.297 nan 8.380 nan 0.000 0.431 45 I N 1.292 121.869 120.570 0.012 0.000 2.361 45 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 45 I C 2.231 178.337 176.117 -0.019 0.000 1.133 45 I CA 0.971 62.291 61.300 0.032 0.000 1.413 45 I CB -0.111 37.907 38.000 0.029 0.000 1.073 45 I HN 0.165 nan 8.210 nan 0.000 0.424 46 E N 1.410 121.594 120.200 -0.026 0.000 2.338 46 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 46 E C 1.406 178.000 176.600 -0.011 0.000 1.007 46 E CA 0.747 57.129 56.400 -0.029 0.000 0.849 46 E CB 0.199 29.884 29.700 -0.027 0.000 0.774 46 E HN 0.433 nan 8.360 nan 0.000 0.506 47 K N -0.938 119.463 120.400 0.001 0.000 2.437 47 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 47 K C 0.805 177.424 176.600 0.032 0.000 1.024 47 K CA 0.449 56.743 56.287 0.011 0.000 1.148 47 K CB 0.880 33.383 32.500 0.005 0.000 0.860 47 K HN 0.233 nan 8.250 nan 0.000 0.515 48 G N 1.259 110.091 108.800 0.054 0.000 2.194 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 48 G C -0.108 174.886 174.900 0.157 0.000 0.987 48 G CA -0.544 44.620 45.100 0.106 0.000 0.635 48 G HN 0.181 nan 8.290 nan 0.000 0.520 49 L N 0.805 122.106 121.223 0.129 0.000 2.513 49 L HA 0.641 4.981 4.340 -0.000 0.000 0.272 49 L C 0.126 177.109 176.870 0.189 0.000 1.187 49 L CA 0.180 55.086 54.840 0.111 0.000 0.895 49 L CB 1.025 43.120 42.059 0.060 0.000 1.147 49 L HN 0.447 nan 8.230 nan 0.000 0.483 50 L N 5.906 127.141 121.223 0.020 0.000 2.470 50 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 50 L C -0.904 175.878 176.870 -0.147 0.000 0.964 50 L CA -0.241 54.456 54.840 -0.238 0.000 0.839 50 L CB 1.369 43.148 42.059 -0.466 0.000 1.276 50 L HN 0.767 nan 8.230 nan 0.000 0.403 51 H N 2.517 121.439 119.070 -0.248 0.000 2.834 51 H HA 0.569 5.124 4.556 -0.001 0.000 0.369 51 H C -1.102 174.156 175.328 -0.117 0.000 1.174 51 H CA -1.170 54.770 56.048 -0.180 0.000 1.165 51 H CB 1.531 31.157 29.762 -0.226 0.000 1.820 51 H HN 0.726 nan 8.280 nan 0.000 0.558 52 R N 0.820 121.320 120.500 0.001 0.000 2.441 52 R HA 0.602 4.942 4.340 -0.000 0.000 0.284 52 R C -1.078 175.306 176.300 0.139 0.000 1.070 52 R CA -0.204 55.913 56.100 0.029 0.000 1.047 52 R CB 0.609 30.922 30.300 0.021 0.000 1.016 52 R HN 0.826 nan 8.270 nan 0.000 0.477 53 A N 3.287 126.187 122.820 0.134 0.000 2.593 53 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 53 A C -1.577 176.096 177.584 0.148 0.000 1.126 53 A CA -0.787 51.321 52.037 0.118 0.000 0.695 53 A CB 1.204 20.235 19.000 0.050 0.000 1.290 53 A HN 0.676 nan 8.150 nan 0.000 0.414 54 F N -1.157 118.777 119.950 -0.028 0.000 2.599 54 F HA 0.867 5.393 4.527 -0.001 0.000 0.311 54 F C -0.470 175.295 175.800 -0.059 0.000 1.076 54 F CA -0.859 57.140 58.000 -0.002 0.000 0.937 54 F CB 1.757 40.728 39.000 -0.047 0.000 1.282 54 F HN 0.334 nan 8.300 nan 0.000 0.460 55 S N 1.825 117.648 115.700 0.205 0.000 2.561 55 S HA 0.707 5.177 4.470 -0.000 0.000 0.303 55 S C -1.092 173.682 174.600 0.290 0.000 1.110 55 S CA -0.649 57.630 58.200 0.131 0.000 1.034 55 S CB 1.742 65.062 63.200 0.201 0.000 1.010 55 S HN 0.583 nan 8.310 nan 0.000 0.482 56 V N 4.454 124.451 119.914 0.138 0.000 2.472 56 V HA 0.544 4.664 4.120 -0.000 0.000 0.290 56 V C -1.011 175.032 176.094 -0.084 0.000 1.037 56 V CA -0.477 61.906 62.300 0.137 0.000 0.908 56 V CB 0.948 32.829 31.823 0.097 0.000 0.985 56 V HN 0.818 nan 8.190 nan 0.000 0.454 57 F N 4.949 124.903 119.950 0.006 0.000 2.445 57 F HA 0.560 5.086 4.527 -0.001 0.000 0.348 57 F C -0.181 175.489 175.800 -0.217 0.000 1.125 57 F CA -0.413 57.505 58.000 -0.137 0.000 0.983 57 F CB 1.571 40.540 39.000 -0.051 0.000 1.198 57 F HN 0.297 nan 8.300 nan 0.000 0.436 58 L N 5.006 126.101 121.223 -0.214 0.000 2.287 58 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 58 L C -1.432 175.277 176.870 -0.270 0.000 1.022 58 L CA -0.355 54.413 54.840 -0.120 0.000 0.814 58 L CB 0.520 42.545 42.059 -0.057 0.000 1.217 58 L HN 0.402 nan 8.230 nan 0.000 0.420 59 F N 3.681 123.652 119.950 0.034 0.000 2.443 59 F HA 0.417 4.943 4.527 -0.001 0.000 0.335 59 F C 0.571 176.433 175.800 0.104 0.000 1.104 59 F CA -0.783 57.247 58.000 0.049 0.000 1.013 59 F CB 1.200 40.178 39.000 -0.037 0.000 1.136 59 F HN 0.597 nan 8.300 nan 0.000 0.470 60 N N -0.798 118.076 118.700 0.290 0.000 2.366 60 N HA 0.107 4.847 4.740 -0.000 0.000 0.277 60 N C 0.801 176.390 175.510 0.132 0.000 1.275 60 N CA -0.090 53.049 53.050 0.147 0.000 0.964 60 N CB -0.272 38.184 38.487 -0.052 0.000 1.167 60 N HN 0.621 nan 8.380 nan 0.000 0.568 61 T N -3.940 110.652 114.554 0.063 0.000 3.085 61 T HA 0.036 4.385 4.350 -0.000 0.000 0.263 61 T C 0.760 175.500 174.700 0.066 0.000 1.127 61 T CA 0.700 62.836 62.100 0.061 0.000 1.103 61 T CB -0.426 68.462 68.868 0.033 0.000 0.921 61 T HN 0.612 nan 8.240 nan 0.000 0.510 62 E N 1.502 121.742 120.200 0.067 0.000 2.494 62 E HA 0.089 4.438 4.350 -0.000 0.000 0.193 62 E C 0.002 176.708 176.600 0.176 0.000 1.074 62 E CA -0.364 56.089 56.400 0.089 0.000 0.867 62 E CB -0.076 29.657 29.700 0.055 0.000 0.924 62 E HN 0.386 nan 8.360 nan 0.000 0.502 63 N N 1.533 120.372 118.700 0.231 0.000 2.747 63 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 63 N C -0.795 175.098 175.510 0.639 0.000 1.107 63 N CA 1.050 54.334 53.050 0.391 0.000 0.707 63 N CB -1.051 37.643 38.487 0.344 0.000 1.054 63 N HN 0.256 nan 8.380 nan 0.000 0.555 64 K N 0.608 121.303 120.400 0.491 0.000 2.183 64 K HA 0.324 4.644 4.320 -0.000 0.000 0.274 64 K C 0.214 177.072 176.600 0.429 0.000 1.009 64 K CA -0.829 55.786 56.287 0.546 0.000 0.888 64 K CB 1.403 34.136 32.500 0.389 0.000 1.078 64 K HN 0.004 nan 8.250 nan 0.000 0.459 65 L N 4.417 125.781 121.223 0.235 0.000 2.367 65 L HA 0.157 4.496 4.340 -0.000 0.000 0.275 65 L C -0.839 175.970 176.870 -0.103 0.000 1.129 65 L CA -0.309 54.323 54.840 -0.345 0.000 0.839 65 L CB 0.418 42.097 42.059 -0.634 0.000 1.133 65 L HN 0.447 nan 8.230 nan 0.000 0.453 66 L N 6.615 127.689 121.223 -0.249 0.000 2.325 66 L HA 0.403 4.742 4.340 -0.000 0.000 0.284 66 L C -0.830 175.852 176.870 -0.314 0.000 1.089 66 L CA 0.383 54.981 54.840 -0.403 0.000 0.836 66 L CB 0.071 41.826 42.059 -0.506 0.000 1.184 66 L HN 0.570 nan 8.230 nan 0.000 0.444 67 L N 5.153 126.241 121.223 -0.225 0.000 2.344 67 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 67 L C -0.168 176.627 176.870 -0.125 0.000 1.035 67 L CA -0.748 53.975 54.840 -0.195 0.000 0.807 67 L CB 1.781 43.786 42.059 -0.089 0.000 1.237 67 L HN 0.694 nan 8.230 nan 0.000 0.442 68 Q N 1.349 121.047 119.800 -0.169 0.000 2.399 68 Q HA 0.503 4.843 4.340 -0.000 0.000 0.276 68 Q C -1.192 174.656 176.000 -0.253 0.000 1.098 68 Q CA -0.920 54.800 55.803 -0.139 0.000 0.827 68 Q CB 2.407 31.051 28.738 -0.157 0.000 1.386 68 Q HN 0.495 nan 8.270 nan 0.000 0.443 69 Q N 1.612 121.192 119.800 -0.367 0.000 2.333 69 Q HA 0.341 4.681 4.340 -0.000 0.000 0.265 69 Q C -0.980 174.802 176.000 -0.363 0.000 0.989 69 Q CA -0.688 54.715 55.803 -0.667 0.000 0.842 69 Q CB 1.300 29.378 28.738 -1.099 0.000 1.262 69 Q HN 0.603 nan 8.270 nan 0.000 0.451 70 R N 1.470 121.794 120.500 -0.294 0.000 2.570 70 R HA 0.070 4.410 4.340 -0.000 0.000 0.277 70 R C 0.483 176.690 176.300 -0.155 0.000 1.039 70 R CA 0.125 56.126 56.100 -0.165 0.000 1.065 70 R CB 0.441 30.688 30.300 -0.088 0.000 0.964 70 R HN 0.712 nan 8.270 nan 0.000 0.428 71 S N 1.353 116.983 115.700 -0.116 0.000 2.580 71 S HA -0.033 4.437 4.470 -0.000 0.000 0.266 71 S C 0.502 175.048 174.600 -0.090 0.000 1.354 71 S CA -0.574 57.566 58.200 -0.100 0.000 1.008 71 S CB 0.716 63.867 63.200 -0.082 0.000 0.898 71 S HN 0.543 nan 8.310 nan 0.000 0.555 72 D N 0.906 121.260 120.400 -0.077 0.000 2.371 72 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 72 D C 1.847 178.102 176.300 -0.074 0.000 0.986 72 D CA 1.094 55.054 54.000 -0.066 0.000 0.899 72 D CB -0.416 40.354 40.800 -0.050 0.000 0.902 72 D HN 0.693 nan 8.370 nan 0.000 0.530 73 A N 0.731 123.501 122.820 -0.083 0.000 2.067 73 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 73 A C 1.138 178.643 177.584 -0.131 0.000 1.156 73 A CA 0.445 52.422 52.037 -0.099 0.000 0.683 73 A CB 0.068 19.013 19.000 -0.091 0.000 0.808 73 A HN -0.075 nan 8.150 nan 0.000 0.455 74 K N 0.327 120.654 120.400 -0.122 0.000 2.448 74 K HA 0.157 4.477 4.320 -0.000 0.000 0.278 74 K C 0.683 177.156 176.600 -0.210 0.000 1.009 74 K CA 0.094 56.294 56.287 -0.145 0.000 0.995 74 K CB 0.627 33.077 32.500 -0.084 0.000 0.917 74 K HN 0.356 nan 8.250 nan 0.000 0.481 75 I N 0.904 121.277 120.570 -0.328 0.000 2.500 75 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 75 I C 1.073 176.876 176.117 -0.523 0.000 1.142 75 I CA 0.858 61.828 61.300 -0.550 0.000 1.451 75 I CB -0.050 37.411 38.000 -0.898 0.000 1.093 75 I HN 0.578 nan 8.210 nan 0.000 0.430 76 T N -1.955 112.389 114.554 -0.350 0.000 2.824 76 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 76 T C 0.064 174.684 174.700 -0.133 0.000 0.995 76 T CA -0.595 61.309 62.100 -0.325 0.000 1.009 76 T CB 1.083 69.859 68.868 -0.155 0.000 0.955 76 T HN 0.154 nan 8.240 nan 0.000 0.452 77 F N 0.253 120.237 119.950 0.056 0.000 3.004 77 F HA -0.110 4.417 4.527 -0.001 0.000 0.264 77 F C -1.935 173.843 175.800 -0.037 0.000 0.979 77 F CA -0.426 57.585 58.000 0.019 0.000 0.896 77 F CB -2.208 36.803 39.000 0.019 0.000 0.813 77 F HN 0.491 nan 8.300 nan 0.000 0.804 78 P HA 0.285 nan 4.420 nan 0.000 0.271 78 P C 1.140 178.429 177.300 -0.019 0.000 1.218 78 P CA 1.241 64.332 63.100 -0.015 0.000 0.780 78 P CB 1.382 33.052 31.700 -0.051 0.000 0.901 79 G N 0.701 109.457 108.800 -0.074 0.000 2.179 79 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 79 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 79 G C 0.116 174.925 174.900 -0.153 0.000 0.977 79 G CA -0.000 45.036 45.100 -0.106 0.000 0.641 79 G HN 0.690 nan 8.290 nan 0.000 0.533 80 C N 1.024 120.248 119.300 -0.128 0.000 2.452 80 C HA 0.680 5.139 4.460 -0.000 0.000 0.379 80 C C 0.798 175.630 174.990 -0.264 0.000 1.275 80 C CA -0.868 58.080 59.018 -0.118 0.000 2.056 80 C CB -0.447 27.250 27.740 -0.072 0.000 2.506 80 C HN 0.288 nan 8.230 nan 0.000 0.560 81 F N 1.835 121.690 119.950 -0.159 0.000 2.418 81 F HA 0.531 5.057 4.527 -0.000 0.000 0.341 81 F C 0.986 176.520 175.800 -0.442 0.000 1.120 81 F CA 0.780 58.636 58.000 -0.241 0.000 1.232 81 F CB 1.042 39.941 39.000 -0.168 0.000 1.175 81 F HN 0.591 nan 8.300 nan 0.000 0.569 82 T N 1.975 116.229 114.554 -0.500 0.000 2.733 82 T HA 0.200 4.550 4.350 -0.000 0.000 0.312 82 T C -1.057 173.054 174.700 -0.982 0.000 1.590 82 T CA -1.155 60.407 62.100 -0.897 0.000 1.005 82 T CB 0.612 69.201 68.868 -0.465 0.000 1.528 82 T HN 0.703 nan 8.240 nan 0.000 0.496 83 N N 1.112 119.246 118.700 -0.943 0.000 2.260 83 N HA 0.044 4.784 4.740 -0.000 0.000 0.230 83 N C 1.117 176.338 175.510 -0.482 0.000 1.323 83 N CA 0.466 53.082 53.050 -0.724 0.000 0.897 83 N CB -0.278 37.571 38.487 -1.063 0.000 1.146 83 N HN 0.672 nan 8.380 nan 0.000 0.460 84 T N -0.498 113.782 114.554 -0.457 0.000 2.620 84 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 84 T C 0.884 175.454 174.700 -0.217 0.000 1.044 84 T CA 1.375 63.292 62.100 -0.304 0.000 1.161 84 T CB -0.512 68.201 68.868 -0.258 0.000 0.862 84 T HN 0.809 nan 8.240 nan 0.000 0.438 85 C N 0.609 119.798 119.300 -0.184 0.000 3.146 85 C HA 0.579 5.038 4.460 -0.000 0.000 0.405 85 C C -1.343 173.575 174.990 -0.121 0.000 1.012 85 C CA -1.487 57.466 59.018 -0.108 0.000 1.217 85 C CB -0.050 27.668 27.740 -0.035 0.000 1.599 85 C HN 0.629 nan 8.230 nan 0.000 0.567 86 C N 4.222 123.387 119.300 -0.226 0.000 2.634 86 C HA 1.017 5.477 4.460 -0.000 0.000 0.313 86 C C 0.426 174.955 174.990 -0.769 0.000 1.198 86 C CA 0.008 58.709 59.018 -0.529 0.000 1.605 86 C CB 1.499 28.918 27.740 -0.535 0.000 2.196 86 C HN 1.114 nan 8.230 nan 0.000 0.486 87 S N -0.609 114.211 115.700 -1.465 0.000 2.862 87 S HA 0.474 4.944 4.470 -0.000 0.000 0.300 87 S C -1.823 171.944 174.600 -1.388 0.000 1.240 87 S CA -0.774 56.645 58.200 -1.301 0.000 1.025 87 S CB 0.711 63.525 63.200 -0.643 0.000 1.340 87 S HN 0.822 nan 8.310 nan 0.000 0.544 88 H N 1.223 120.132 119.070 -0.270 0.000 2.600 88 H HA 0.512 5.068 4.556 0.000 0.000 0.357 88 H C -2.875 172.579 175.328 0.209 0.000 1.106 88 H CA -1.860 54.196 56.048 0.013 0.000 1.193 88 H CB 1.231 31.040 29.762 0.078 0.000 1.594 88 H HN 0.228 nan 8.280 nan 0.000 0.526 89 P HA -0.001 nan 4.420 nan 0.000 0.268 89 P C -0.340 177.022 177.300 0.103 0.000 1.204 89 P CA 0.038 63.225 63.100 0.145 0.000 0.768 89 P CB 1.076 32.778 31.700 0.004 0.000 0.842 90 L N 1.815 123.074 121.223 0.060 0.000 2.418 90 L HA 0.173 4.513 4.340 -0.000 0.000 0.265 90 L C 1.492 178.368 176.870 0.010 0.000 1.143 90 L CA -0.334 54.530 54.840 0.040 0.000 0.809 90 L CB 0.495 42.570 42.059 0.027 0.000 1.124 90 L HN 0.358 nan 8.230 nan 0.000 0.456 91 S N 2.004 117.706 115.700 0.004 0.000 4.085 91 S HA 0.082 4.552 4.470 -0.000 0.000 0.189 91 S C -0.232 174.361 174.600 -0.011 0.000 1.392 91 S CA -0.652 57.543 58.200 -0.008 0.000 0.972 91 S CB -1.327 61.868 63.200 -0.009 0.000 1.482 91 S HN 0.692 nan 8.310 nan 0.000 0.446 92 N N 0.750 119.441 118.700 -0.015 0.000 2.380 92 N HA 0.565 5.305 4.740 -0.000 0.000 0.290 92 N C -2.232 173.263 175.510 -0.025 0.000 1.236 92 N CA -2.017 51.023 53.050 -0.018 0.000 0.780 92 N CB 0.808 39.285 38.487 -0.016 0.000 1.438 92 N HN -0.113 nan 8.380 nan 0.000 0.491 93 P HA -0.126 nan 4.420 nan 0.000 0.221 93 P C 0.869 178.148 177.300 -0.035 0.000 1.145 93 P CA 1.436 64.520 63.100 -0.027 0.000 0.795 93 P CB -0.042 31.645 31.700 -0.022 0.000 0.775 94 A N 0.816 123.615 122.820 -0.036 0.000 1.898 94 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 94 A C 1.981 179.529 177.584 -0.061 0.000 1.181 94 A CA 1.373 53.383 52.037 -0.045 0.000 0.620 94 A CB -0.903 18.072 19.000 -0.043 0.000 0.819 94 A HN 0.208 nan 8.150 nan 0.000 0.442 95 E N -0.908 119.257 120.200 -0.059 0.000 2.481 95 E HA 0.251 4.601 4.350 -0.000 0.000 0.198 95 E C 1.041 177.591 176.600 -0.084 0.000 1.027 95 E CA -0.206 56.146 56.400 -0.079 0.000 0.900 95 E CB 0.235 29.899 29.700 -0.060 0.000 0.993 95 E HN 0.522 nan 8.360 nan 0.000 0.482 96 L N 0.965 122.149 121.223 -0.065 0.000 2.509 96 L HA 0.056 4.395 4.340 -0.000 0.000 0.222 96 L C 0.862 177.690 176.870 -0.071 0.000 1.123 96 L CA 0.018 54.820 54.840 -0.063 0.000 0.856 96 L CB 0.301 42.336 42.059 -0.041 0.000 0.985 96 L HN 0.010 nan 8.230 nan 0.000 0.456 97 E N 1.171 121.326 120.200 -0.074 0.000 2.493 97 E HA -0.112 4.238 4.350 -0.000 0.000 0.255 97 E C 0.666 177.218 176.600 -0.080 0.000 0.999 97 E CA 0.653 57.014 56.400 -0.066 0.000 0.934 97 E CB 0.495 30.158 29.700 -0.063 0.000 0.940 97 E HN 0.186 nan 8.360 nan 0.000 0.473 98 E N 2.173 122.341 120.200 -0.055 0.000 2.460 98 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 98 E C -0.309 176.279 176.600 -0.020 0.000 1.011 98 E CA -0.006 56.367 56.400 -0.046 0.000 0.912 98 E CB 0.463 30.151 29.700 -0.021 0.000 0.953 98 E HN 0.381 nan 8.360 nan 0.000 0.494 99 S N 2.483 118.173 115.700 -0.016 0.000 2.555 99 S HA -0.052 4.418 4.470 -0.000 0.000 0.293 99 S C 0.194 174.794 174.600 -0.000 0.000 1.248 99 S CA 0.276 58.477 58.200 -0.000 0.000 1.096 99 S CB 0.074 63.273 63.200 -0.003 0.000 0.881 99 S HN 0.236 nan 8.310 nan 0.000 0.498 100 D N 1.722 122.138 120.400 0.027 0.000 2.911 100 D HA -0.288 4.352 4.640 -0.000 0.000 0.227 100 D C 0.672 176.985 176.300 0.022 0.000 1.164 100 D CA 0.793 54.820 54.000 0.045 0.000 0.782 100 D CB -1.299 39.525 40.800 0.040 0.000 1.094 100 D HN 1.088 nan 8.370 nan 0.000 0.425 101 A N -0.896 121.912 122.820 -0.020 0.000 2.799 101 A HA -0.286 4.033 4.320 -0.000 0.000 0.287 101 A C 1.427 178.912 177.584 -0.165 0.000 1.484 101 A CA 1.355 53.312 52.037 -0.133 0.000 0.813 101 A CB -1.687 17.186 19.000 -0.212 0.000 1.009 101 A HN 0.428 nan 8.150 nan 0.000 0.545 102 L N -0.351 120.806 121.223 -0.110 0.000 2.141 102 L HA 0.100 4.439 4.340 -0.000 0.000 0.209 102 L C 2.242 179.019 176.870 -0.154 0.000 1.094 102 L CA 2.946 57.721 54.840 -0.108 0.000 0.763 102 L CB -0.978 41.039 42.059 -0.069 0.000 0.908 102 L HN 0.619 nan 8.230 nan 0.000 0.437 103 G N -0.891 107.806 108.800 -0.172 0.000 2.422 103 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.218 103 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.218 103 G C 1.507 176.255 174.900 -0.253 0.000 1.146 103 G CA 1.378 46.368 45.100 -0.183 0.000 0.769 103 G HN 0.442 nan 8.290 nan 0.000 0.547 104 V N -0.919 118.779 119.914 -0.360 0.000 2.379 104 V HA 0.009 4.129 4.120 -0.000 0.000 0.245 104 V C 2.600 178.390 176.094 -0.506 0.000 1.044 104 V CA 1.579 63.601 62.300 -0.462 0.000 1.036 104 V CB -0.722 30.709 31.823 -0.653 0.000 0.664 104 V HN 0.260 nan 8.190 nan 0.000 0.453 105 R N 0.382 120.667 120.500 -0.358 0.000 2.120 105 R HA -0.047 4.292 4.340 -0.000 0.000 0.234 105 R C 2.599 178.730 176.300 -0.281 0.000 1.123 105 R CA 1.658 57.583 56.100 -0.291 0.000 0.975 105 R CB -0.383 29.820 30.300 -0.162 0.000 0.866 105 R HN 0.504 nan 8.270 nan 0.000 0.446 106 R N 0.299 120.654 120.500 -0.242 0.000 2.092 106 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 106 R C 2.347 178.508 176.300 -0.232 0.000 1.119 106 R CA 1.219 57.204 56.100 -0.192 0.000 0.970 106 R CB -0.263 29.952 30.300 -0.142 0.000 0.864 106 R HN 0.190 nan 8.270 nan 0.000 0.440 107 A N 1.228 123.857 122.820 -0.319 0.000 1.902 107 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 107 A C 2.360 179.634 177.584 -0.516 0.000 1.181 107 A CA 1.705 53.551 52.037 -0.318 0.000 0.623 107 A CB -0.705 18.146 19.000 -0.249 0.000 0.818 107 A HN 0.393 nan 8.150 nan 0.000 0.443 108 A N -0.632 121.585 122.820 -1.005 0.000 1.883 108 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 108 A C 2.245 179.663 177.584 -0.276 0.000 1.186 108 A CA 1.957 53.488 52.037 -0.842 0.000 0.624 108 A CB -0.669 17.890 19.000 -0.734 0.000 0.822 108 A HN 0.696 nan 8.150 nan 0.000 0.444 109 Q N -0.468 119.191 119.800 -0.234 0.000 2.084 109 Q HA -0.236 4.103 4.340 -0.000 0.000 0.202 109 Q C 2.349 178.295 176.000 -0.089 0.000 0.978 109 Q CA 1.783 57.509 55.803 -0.128 0.000 0.844 109 Q CB -0.223 28.446 28.738 -0.114 0.000 0.898 109 Q HN 0.687 nan 8.270 nan 0.000 0.426 110 R N -0.348 120.096 120.500 -0.093 0.000 2.083 110 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 110 R C 2.239 178.528 176.300 -0.018 0.000 1.137 110 R CA 1.401 57.471 56.100 -0.050 0.000 0.951 110 R CB -0.036 30.239 30.300 -0.043 0.000 0.851 110 R HN 0.160 nan 8.270 nan 0.000 0.434 111 R N 0.644 121.158 120.500 0.025 0.000 2.115 111 R HA -0.029 4.310 4.340 -0.000 0.000 0.226 111 R C 2.316 178.626 176.300 0.017 0.000 1.100 111 R CA 0.807 56.945 56.100 0.064 0.000 0.980 111 R CB -0.637 29.785 30.300 0.204 0.000 0.875 111 R HN 0.350 nan 8.270 nan 0.000 0.445 112 L N 0.662 121.885 121.223 0.001 0.000 2.083 112 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 112 L C 2.449 179.289 176.870 -0.049 0.000 1.083 112 L CA 1.387 56.208 54.840 -0.032 0.000 0.752 112 L CB -0.359 41.676 42.059 -0.040 0.000 0.899 112 L HN 0.054 nan 8.230 nan 0.000 0.433 113 K N 0.422 120.796 120.400 -0.043 0.000 2.062 113 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 113 K C 2.004 178.577 176.600 -0.046 0.000 1.051 113 K CA 1.459 57.719 56.287 -0.045 0.000 0.941 113 K CB -0.230 32.246 32.500 -0.039 0.000 0.719 113 K HN 0.171 nan 8.250 nan 0.000 0.440 114 A N 0.885 123.682 122.820 -0.038 0.000 1.873 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 114 A C 1.972 179.524 177.584 -0.053 0.000 1.186 114 A CA 1.653 53.666 52.037 -0.040 0.000 0.616 114 A CB -0.482 18.501 19.000 -0.029 0.000 0.823 114 A HN 0.479 nan 8.150 nan 0.000 0.442 115 E N -0.544 119.621 120.200 -0.058 0.000 2.051 115 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 115 E C 1.574 178.111 176.600 -0.104 0.000 0.979 115 E CA 1.077 57.430 56.400 -0.078 0.000 0.803 115 E CB -0.125 29.526 29.700 -0.081 0.000 0.761 115 E HN 0.569 nan 8.360 nan 0.000 0.451 116 L N -1.044 120.110 121.223 -0.115 0.000 2.638 116 L HA 0.271 4.611 4.340 -0.000 0.000 0.232 116 L C 1.243 178.026 176.870 -0.145 0.000 1.099 116 L CA 0.272 55.012 54.840 -0.167 0.000 0.883 116 L CB 0.721 42.664 42.059 -0.193 0.000 1.136 116 L HN 0.285 nan 8.230 nan 0.000 0.492 117 G N 1.284 110.025 108.800 -0.098 0.000 2.148 117 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 117 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 117 G C 0.211 175.072 174.900 -0.066 0.000 0.981 117 G CA -0.182 44.873 45.100 -0.075 0.000 0.670 117 G HN 0.261 nan 8.290 nan 0.000 0.528 118 I N 2.256 122.784 120.570 -0.070 0.000 2.581 118 I HA 0.208 4.377 4.170 -0.000 0.000 0.285 118 I C -1.605 174.488 176.117 -0.039 0.000 1.129 118 I CA -1.722 59.548 61.300 -0.051 0.000 1.397 118 I CB 0.691 38.660 38.000 -0.052 0.000 1.399 118 I HN -0.096 nan 8.210 nan 0.000 0.537 119 P HA 0.022 nan 4.420 nan 0.000 0.265 119 P C 0.842 178.126 177.300 -0.027 0.000 1.193 119 P CA -0.039 63.045 63.100 -0.026 0.000 0.765 119 P CB 0.517 32.206 31.700 -0.019 0.000 0.823 120 L N 2.096 123.301 121.223 -0.029 0.000 2.089 120 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 120 L C 2.086 178.939 176.870 -0.028 0.000 1.079 120 L CA 1.813 56.634 54.840 -0.032 0.000 0.758 120 L CB -0.727 41.312 42.059 -0.033 0.000 0.891 120 L HN 0.457 nan 8.230 nan 0.000 0.433 121 E N -0.104 120.083 120.200 -0.021 0.000 2.204 121 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 121 E C 2.070 178.662 176.600 -0.013 0.000 0.989 121 E CA 0.691 57.081 56.400 -0.017 0.000 0.824 121 E CB 0.126 29.818 29.700 -0.013 0.000 0.756 121 E HN 0.466 nan 8.360 nan 0.000 0.477 122 E N -0.553 119.639 120.200 -0.013 0.000 2.208 122 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 122 E C -0.156 176.440 176.600 -0.006 0.000 0.988 122 E CA 0.640 57.036 56.400 -0.006 0.000 0.828 122 E CB 0.592 30.290 29.700 -0.004 0.000 0.763 122 E HN 0.020 nan 8.360 nan 0.000 0.478 123 V N 3.079 122.984 119.914 -0.016 0.000 2.383 123 V HA 0.200 4.320 4.120 -0.000 0.000 0.261 123 V C -2.425 173.651 176.094 -0.030 0.000 0.987 123 V CA -1.532 60.757 62.300 -0.019 0.000 0.853 123 V CB 0.706 32.515 31.823 -0.023 0.000 1.095 123 V HN 0.010 nan 8.190 nan 0.000 0.461 124 P HA 0.278 nan 4.420 nan 0.000 0.274 124 P C -2.304 174.974 177.300 -0.038 0.000 1.237 124 P CA -1.741 61.340 63.100 -0.032 0.000 0.793 124 P CB 1.050 32.736 31.700 -0.022 0.000 0.977 125 P HA -0.196 nan 4.420 nan 0.000 0.218 125 P C 1.296 178.576 177.300 -0.034 0.000 1.146 125 P CA 1.585 64.650 63.100 -0.059 0.000 0.813 125 P CB -0.161 31.498 31.700 -0.068 0.000 0.778 126 E N -0.417 119.771 120.200 -0.020 0.000 2.427 126 E HA -0.128 4.221 4.350 -0.000 0.000 0.196 126 E C 1.123 177.725 176.600 0.002 0.000 1.028 126 E CA 0.960 57.357 56.400 -0.004 0.000 0.864 126 E CB -0.773 28.926 29.700 -0.002 0.000 0.813 126 E HN 0.298 nan 8.360 nan 0.000 0.514 127 E N 0.758 120.957 120.200 -0.003 0.000 2.489 127 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 127 E C 0.398 177.004 176.600 0.010 0.000 1.057 127 E CA 0.024 56.427 56.400 0.005 0.000 0.866 127 E CB 0.385 30.087 29.700 0.004 0.000 0.916 127 E HN 0.394 nan 8.360 nan 0.000 0.500 128 I N 2.795 123.367 120.570 0.004 0.000 2.328 128 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 128 I C -0.295 175.843 176.117 0.036 0.000 1.012 128 I CA -0.699 60.606 61.300 0.009 0.000 1.195 128 I CB 0.804 38.787 38.000 -0.029 0.000 1.350 128 I HN -0.267 nan 8.210 nan 0.000 0.464 129 N N 6.331 125.057 118.700 0.042 0.000 2.437 129 N HA 0.068 4.808 4.740 -0.000 0.000 0.243 129 N C -0.664 174.903 175.510 0.095 0.000 1.041 129 N CA -0.433 52.646 53.050 0.049 0.000 0.940 129 N CB 0.775 39.257 38.487 -0.008 0.000 1.133 129 N HN 0.457 nan 8.380 nan 0.000 0.506 130 Y N 3.042 123.352 120.300 0.016 0.000 2.531 130 Y HA 0.087 4.637 4.550 -0.000 0.000 0.347 130 Y C 0.362 176.327 175.900 0.107 0.000 1.024 130 Y CA -0.340 57.780 58.100 0.033 0.000 1.306 130 Y CB 0.314 38.773 38.460 -0.001 0.000 1.149 130 Y HN 0.394 nan 8.280 nan 0.000 0.527 131 L N 3.896 125.071 121.223 -0.080 0.000 2.194 131 L HA 0.239 4.578 4.340 -0.000 0.000 0.197 131 L C 1.151 177.840 176.870 -0.301 0.000 1.106 131 L CA 1.434 56.098 54.840 -0.293 0.000 0.785 131 L CB -0.567 41.150 42.059 -0.570 0.000 0.960 131 L HN 0.761 nan 8.230 nan 0.000 0.465 132 T N -1.987 112.490 114.554 -0.128 0.000 2.648 132 T HA 0.525 4.875 4.350 -0.000 0.000 0.304 132 T C -1.390 173.415 174.700 0.174 0.000 1.312 132 T CA -0.716 61.401 62.100 0.028 0.000 1.023 132 T CB 1.104 70.012 68.868 0.066 0.000 1.612 132 T HN 0.020 nan 8.240 nan 0.000 0.487 133 R N 0.516 121.108 120.500 0.153 0.000 2.686 133 R HA 0.768 5.108 4.340 -0.000 0.000 0.286 133 R C -1.182 175.263 176.300 0.242 0.000 0.969 133 R CA -0.698 55.452 56.100 0.083 0.000 0.898 133 R CB 1.849 32.082 30.300 -0.112 0.000 1.183 133 R HN 0.454 nan 8.270 nan 0.000 0.456 134 I N 1.270 121.997 120.570 0.262 0.000 2.466 134 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 134 I C -0.402 175.963 176.117 0.413 0.000 1.026 134 I CA -0.578 60.950 61.300 0.380 0.000 1.078 134 I CB 1.987 40.221 38.000 0.389 0.000 1.249 134 I HN 0.520 nan 8.210 nan 0.000 0.429 135 H N 6.953 126.184 119.070 0.270 0.000 2.562 135 H HA 0.464 5.020 4.556 0.000 0.000 0.314 135 H C -1.581 173.938 175.328 0.319 0.000 1.079 135 H CA -0.497 55.670 56.048 0.199 0.000 1.349 135 H CB 0.853 30.692 29.762 0.128 0.000 1.432 135 H HN 0.602 nan 8.280 nan 0.000 0.479 136 Y N 2.439 122.927 120.300 0.313 0.000 2.597 136 Y HA 0.443 4.994 4.550 0.001 0.000 0.340 136 Y C -1.961 174.115 175.900 0.293 0.000 1.097 136 Y CA -1.346 56.873 58.100 0.198 0.000 1.037 136 Y CB 1.433 40.031 38.460 0.229 0.000 1.305 136 Y HN 0.454 nan 8.280 nan 0.000 0.463 137 K N 2.355 122.912 120.400 0.261 0.000 2.443 137 K HA 0.889 5.208 4.320 -0.000 0.000 0.252 137 K C -1.959 174.838 176.600 0.328 0.000 0.933 137 K CA -0.853 55.553 56.287 0.198 0.000 0.792 137 K CB 1.905 34.413 32.500 0.012 0.000 1.185 137 K HN 1.167 nan 8.250 nan 0.000 0.425 138 A N 3.777 126.832 122.820 0.391 0.000 2.540 138 A HA 0.340 4.659 4.320 -0.000 0.000 0.297 138 A C -1.537 176.326 177.584 0.466 0.000 1.056 138 A CA -0.778 51.526 52.037 0.445 0.000 0.700 138 A CB 1.596 20.939 19.000 0.571 0.000 1.280 138 A HN 0.693 nan 8.150 nan 0.000 0.398 139 Q N 0.899 120.912 119.800 0.354 0.000 2.235 139 Q HA 0.408 4.748 4.340 -0.000 0.000 0.250 139 Q C 0.802 176.967 176.000 0.276 0.000 0.909 139 Q CA -0.259 55.708 55.803 0.273 0.000 0.910 139 Q CB 1.874 30.709 28.738 0.162 0.000 1.223 139 Q HN 0.799 nan 8.270 nan 0.000 0.432 140 S N 1.577 117.271 115.700 -0.009 0.000 2.371 140 S HA -0.064 4.406 4.470 -0.000 0.000 0.219 140 S C 0.134 174.702 174.600 -0.054 0.000 1.040 140 S CA 1.554 59.535 58.200 -0.365 0.000 0.958 140 S CB 0.275 63.016 63.200 -0.765 0.000 0.860 140 S HN 0.817 nan 8.310 nan 0.000 0.487 141 D N -2.304 118.113 120.400 0.027 0.000 2.958 141 D HA 0.466 5.106 4.640 -0.000 0.000 0.306 141 D C 1.197 177.534 176.300 0.062 0.000 1.226 141 D CA 0.007 54.046 54.000 0.065 0.000 1.032 141 D CB -0.168 40.686 40.800 0.090 0.000 1.400 141 D HN 0.087 nan 8.370 nan 0.000 0.587 142 G N -0.636 108.189 108.800 0.043 0.000 2.443 142 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 142 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 142 G C 1.259 176.135 174.900 -0.040 0.000 1.131 142 G CA 0.672 45.778 45.100 0.009 0.000 0.775 142 G HN 0.430 nan 8.290 nan 0.000 0.547 143 I N -2.023 118.502 120.570 -0.076 0.000 2.810 143 I HA 0.225 4.395 4.170 -0.000 0.000 0.262 143 I C 0.531 176.423 176.117 -0.375 0.000 1.131 143 I CA -0.116 61.004 61.300 -0.300 0.000 1.453 143 I CB 0.232 37.938 38.000 -0.489 0.000 1.161 143 I HN 0.068 nan 8.210 nan 0.000 0.444 144 W N 0.761 122.056 121.300 -0.009 0.000 2.570 144 W HA 0.619 5.279 4.660 -0.001 0.000 0.337 144 W C 0.330 176.848 176.519 -0.002 0.000 1.067 144 W CA -0.357 56.987 57.345 -0.001 0.000 1.229 144 W CB 1.376 30.808 29.460 -0.047 0.000 1.355 144 W HN -0.084 nan 8.180 nan 0.000 0.555 145 G N 0.581 109.587 108.800 0.343 0.000 2.554 145 G HA2 0.526 4.485 3.960 -0.000 0.000 0.306 145 G HA3 0.526 4.485 3.960 -0.000 0.000 0.306 145 G C -1.717 173.462 174.900 0.465 0.000 1.320 145 G CA -0.764 44.526 45.100 0.317 0.000 0.800 145 G HN 0.224 nan 8.290 nan 0.000 0.481 146 E N -0.114 120.382 120.200 0.493 0.000 2.288 146 E HA 0.489 4.839 4.350 -0.000 0.000 0.268 146 E C -1.548 175.202 176.600 0.251 0.000 0.885 146 E CA -0.611 56.071 56.400 0.469 0.000 0.767 146 E CB 2.305 32.410 29.700 0.674 0.000 1.220 146 E HN 0.616 nan 8.360 nan 0.000 0.427 147 H N 1.666 120.698 119.070 -0.065 0.000 3.287 147 H HA 0.276 4.832 4.556 -0.001 0.000 0.330 147 H C -1.199 173.867 175.328 -0.437 0.000 1.064 147 H CA -0.123 55.810 56.048 -0.191 0.000 1.544 147 H CB 0.932 30.674 29.762 -0.034 0.000 1.918 147 H HN 0.459 nan 8.280 nan 0.000 0.477 148 E N 4.650 124.495 120.200 -0.592 0.000 2.408 148 E HA 0.343 4.692 4.350 -0.000 0.000 0.275 148 E C -0.845 175.557 176.600 -0.330 0.000 0.935 148 E CA -1.012 55.009 56.400 -0.631 0.000 0.775 148 E CB 3.180 32.551 29.700 -0.549 0.000 1.277 148 E HN 0.384 nan 8.360 nan 0.000 0.455 149 I N 1.773 122.198 120.570 -0.242 0.000 2.328 149 I HA 0.182 4.351 4.170 -0.000 0.000 0.287 149 I C -0.689 175.487 176.117 0.099 0.000 1.012 149 I CA -0.492 60.779 61.300 -0.048 0.000 1.195 149 I CB 0.873 38.811 38.000 -0.104 0.000 1.350 149 I HN 0.344 nan 8.210 nan 0.000 0.464 150 D N 6.195 126.710 120.400 0.192 0.000 2.280 150 D HA 0.203 4.843 4.640 -0.000 0.000 0.236 150 D C -0.835 175.620 176.300 0.260 0.000 1.082 150 D CA -0.195 53.955 54.000 0.249 0.000 0.834 150 D CB 0.646 41.637 40.800 0.319 0.000 1.100 150 D HN 0.212 nan 8.370 nan 0.000 0.486 151 Y N 3.719 124.085 120.300 0.111 0.000 2.480 151 Y HA 0.121 4.670 4.550 -0.001 0.000 0.341 151 Y C 0.515 176.531 175.900 0.194 0.000 1.031 151 Y CA -0.681 57.477 58.100 0.097 0.000 1.295 151 Y CB 0.543 38.942 38.460 -0.101 0.000 1.162 151 Y HN 0.218 nan 8.280 nan 0.000 0.523 152 I N 6.445 127.198 120.570 0.305 0.000 2.337 152 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 152 I C -0.325 175.911 176.117 0.199 0.000 1.046 152 I CA -0.516 60.935 61.300 0.252 0.000 1.324 152 I CB 0.035 38.080 38.000 0.075 0.000 1.409 152 I HN 0.492 nan 8.210 nan 0.000 0.494 153 L N 7.048 128.422 121.223 0.251 0.000 2.341 153 L HA 0.560 4.899 4.340 -0.000 0.000 0.278 153 L C -0.655 176.312 176.870 0.163 0.000 1.005 153 L CA -0.734 54.212 54.840 0.176 0.000 0.818 153 L CB 2.045 44.198 42.059 0.157 0.000 1.259 153 L HN 0.294 nan 8.230 nan 0.000 0.418 154 L N 3.776 125.035 121.223 0.060 0.000 2.341 154 L HA 0.676 5.015 4.340 -0.000 0.000 0.278 154 L C -0.504 176.423 176.870 0.095 0.000 1.005 154 L CA -0.350 54.547 54.840 0.095 0.000 0.818 154 L CB 2.176 44.215 42.059 -0.034 0.000 1.259 154 L HN 0.231 nan 8.230 nan 0.000 0.418 155 V N 3.829 123.832 119.914 0.149 0.000 2.656 155 V HA 0.657 4.776 4.120 -0.000 0.000 0.307 155 V C -0.066 176.131 176.094 0.172 0.000 1.051 155 V CA -0.841 61.526 62.300 0.112 0.000 0.893 155 V CB 1.952 33.817 31.823 0.070 0.000 0.999 155 V HN 0.682 nan 8.190 nan 0.000 0.426 159 V N -0.923 119.032 119.914 0.069 0.000 3.019 159 V HA 0.831 4.951 4.120 -0.000 0.000 0.317 159 V C 0.185 176.312 176.094 0.054 0.000 1.094 159 V CA -0.524 61.808 62.300 0.053 0.000 1.000 159 V CB 1.919 33.769 31.823 0.045 0.000 1.060 159 V HN 0.489 nan 8.190 nan 0.000 0.443 160 T N 4.035 118.603 114.554 0.024 0.000 2.799 160 T HA 0.693 5.043 4.350 -0.000 0.000 0.286 160 T C -0.304 174.388 174.700 -0.015 0.000 0.973 160 T CA -0.265 61.845 62.100 0.016 0.000 1.035 160 T CB 0.880 69.752 68.868 0.007 0.000 0.932 160 T HN 0.627 nan 8.240 nan 0.000 0.469 161 L N 3.346 124.555 121.223 -0.024 0.000 2.329 161 L HA 0.624 4.964 4.340 -0.000 0.000 0.279 161 L C 0.068 176.881 176.870 -0.095 0.000 1.014 161 L CA -0.894 53.876 54.840 -0.117 0.000 0.814 161 L CB 1.398 43.305 42.059 -0.254 0.000 1.257 161 L HN 0.573 nan 8.230 nan 0.000 0.424 162 N N 3.031 121.660 118.700 -0.119 0.000 2.710 162 N HA 0.355 5.094 4.740 -0.000 0.000 0.244 162 N C -2.873 172.572 175.510 -0.109 0.000 1.321 162 N CA -1.194 51.807 53.050 -0.082 0.000 0.758 162 N CB 1.582 40.043 38.487 -0.043 0.000 1.284 162 N HN 0.143 nan 8.380 nan 0.000 0.530 163 P HA 0.186 nan 4.420 nan 0.000 0.276 163 P C -0.776 176.479 177.300 -0.074 0.000 1.244 163 P CA -0.273 62.738 63.100 -0.148 0.000 0.801 163 P CB 0.702 32.269 31.700 -0.222 0.000 1.006 164 D N 2.335 122.692 120.400 -0.071 0.000 2.325 164 D HA 0.076 4.716 4.640 -0.000 0.000 0.251 164 D C -1.344 174.929 176.300 -0.045 0.000 1.196 164 D CA -2.181 51.788 54.000 -0.052 0.000 0.866 164 D CB 0.576 41.343 40.800 -0.055 0.000 1.101 164 D HN 0.158 nan 8.370 nan 0.000 0.476 165 P HA -0.135 nan 4.420 nan 0.000 0.225 165 P C 1.044 178.319 177.300 -0.041 0.000 1.148 165 P CA 0.623 63.707 63.100 -0.027 0.000 0.779 165 P CB 0.278 31.968 31.700 -0.017 0.000 0.780 166 N N -0.047 118.625 118.700 -0.046 0.000 2.331 166 N HA -0.111 4.628 4.740 -0.000 0.000 0.180 166 N C 1.449 176.918 175.510 -0.068 0.000 1.019 166 N CA 0.773 53.790 53.050 -0.056 0.000 0.881 166 N CB 0.216 38.670 38.487 -0.055 0.000 0.972 166 N HN 0.046 nan 8.380 nan 0.000 0.435 167 E N -0.045 120.114 120.200 -0.068 0.000 2.201 167 E HA 0.205 4.555 4.350 -0.000 0.000 0.193 167 E C 0.164 176.715 176.600 -0.082 0.000 0.957 167 E CA 0.298 56.652 56.400 -0.077 0.000 0.858 167 E CB 1.058 30.712 29.700 -0.077 0.000 0.816 167 E HN 0.318 nan 8.360 nan 0.000 0.475 168 I N 1.071 121.596 120.570 -0.074 0.000 2.478 168 I HA 0.137 4.306 4.170 -0.000 0.000 0.287 168 I C 1.011 177.094 176.117 -0.058 0.000 1.042 168 I CA -0.270 60.985 61.300 -0.076 0.000 1.067 168 I CB 2.527 40.486 38.000 -0.068 0.000 1.233 168 I HN -0.200 nan 8.210 nan 0.000 0.431 169 K N 3.355 123.697 120.400 -0.096 0.000 2.062 169 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 169 K C 0.443 177.006 176.600 -0.062 0.000 1.051 169 K CA 1.040 57.272 56.287 -0.091 0.000 0.941 169 K CB 0.341 32.752 32.500 -0.148 0.000 0.719 169 K HN 0.747 nan 8.250 nan 0.000 0.440 170 S N -1.843 113.811 115.700 -0.075 0.000 2.611 170 S HA 0.414 4.884 4.470 -0.000 0.000 0.268 170 S C -1.333 173.285 174.600 0.031 0.000 1.156 170 S CA -1.098 57.080 58.200 -0.038 0.000 0.817 170 S CB 0.991 64.145 63.200 -0.077 0.000 1.122 170 S HN 0.264 nan 8.310 nan 0.000 0.466 171 Y N -1.951 118.310 120.300 -0.065 0.000 2.625 171 Y HA 0.878 5.428 4.550 -0.000 0.000 0.338 171 Y C -0.642 175.228 175.900 -0.050 0.000 1.123 171 Y CA -0.991 57.054 58.100 -0.092 0.000 1.046 171 Y CB 0.984 39.352 38.460 -0.154 0.000 1.299 171 Y HN 1.519 nan 8.280 nan 0.000 0.464 172 C N -0.449 118.848 119.300 -0.006 0.000 3.247 172 C HA 0.614 5.073 4.460 -0.000 0.000 0.375 172 C C -1.931 173.031 174.990 -0.047 0.000 1.102 172 C CA -1.185 57.813 59.018 -0.033 0.000 1.227 172 C CB 0.001 27.748 27.740 0.012 0.000 1.586 172 C HN 0.903 nan 8.230 nan 0.000 0.544 173 Y N 1.946 122.309 120.300 0.106 0.000 2.313 173 Y HA 0.575 5.125 4.550 -0.000 0.000 0.332 173 Y C 0.837 176.817 175.900 0.133 0.000 1.071 173 Y CA -0.206 57.962 58.100 0.113 0.000 1.169 173 Y CB 1.533 40.064 38.460 0.118 0.000 1.192 173 Y HN 0.831 nan 8.280 nan 0.000 0.487 174 V N 0.353 120.466 119.914 0.332 0.000 2.735 174 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 174 V C -0.044 176.330 176.094 0.468 0.000 1.061 174 V CA -1.114 61.383 62.300 0.328 0.000 0.913 174 V CB 1.304 33.303 31.823 0.292 0.000 1.005 174 V HN 0.776 nan 8.190 nan 0.000 0.428 175 S N 3.175 119.070 115.700 0.324 0.000 2.617 175 S HA 0.335 4.805 4.470 -0.000 0.000 0.259 175 S C 0.893 175.533 174.600 0.067 0.000 1.301 175 S CA -0.075 58.272 58.200 0.245 0.000 0.984 175 S CB 0.648 63.911 63.200 0.105 0.000 0.954 175 S HN 0.833 nan 8.310 nan 0.000 0.572 176 K N 0.456 120.611 120.400 -0.408 0.000 2.063 176 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 176 K C 2.039 178.577 176.600 -0.103 0.000 1.048 176 K CA 1.652 57.558 56.287 -0.635 0.000 0.928 176 K CB -0.195 31.900 32.500 -0.674 0.000 0.713 176 K HN 0.586 nan 8.250 nan 0.000 0.442 177 E N 0.823 120.968 120.200 -0.091 0.000 2.152 177 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 177 E C 1.842 178.451 176.600 0.016 0.000 0.983 177 E CA 1.005 57.374 56.400 -0.050 0.000 0.818 177 E CB 0.021 29.686 29.700 -0.059 0.000 0.758 177 E HN 0.401 nan 8.360 nan 0.000 0.467 178 E N 0.613 120.847 120.200 0.056 0.000 2.106 178 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 178 E C 2.046 178.719 176.600 0.121 0.000 0.984 178 E CA 0.456 56.904 56.400 0.080 0.000 0.806 178 E CB -0.043 29.717 29.700 0.101 0.000 0.750 178 E HN 0.029 nan 8.360 nan 0.000 0.458 179 L N 1.556 122.911 121.223 0.221 0.000 2.056 179 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 179 L C 1.804 178.834 176.870 0.267 0.000 1.078 179 L CA 1.775 56.800 54.840 0.308 0.000 0.749 179 L CB -0.105 42.266 42.059 0.521 0.000 0.901 179 L HN -0.119 nan 8.230 nan 0.000 0.433 180 K N -0.473 120.065 120.400 0.230 0.000 2.074 180 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 180 K C 2.114 178.736 176.600 0.036 0.000 1.048 180 K CA 1.970 58.306 56.287 0.083 0.000 0.926 180 K CB -0.214 32.234 32.500 -0.086 0.000 0.713 180 K HN 0.465 nan 8.250 nan 0.000 0.444 181 E N 0.877 121.093 120.200 0.027 0.000 2.077 181 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 181 E C 2.068 178.664 176.600 -0.006 0.000 0.989 181 E CA 0.722 57.122 56.400 0.001 0.000 0.800 181 E CB 0.019 29.717 29.700 -0.003 0.000 0.746 181 E HN 0.188 nan 8.360 nan 0.000 0.452 182 L N 0.581 121.807 121.223 0.004 0.000 2.093 182 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 182 L C 2.148 179.015 176.870 -0.004 0.000 1.085 182 L CA 0.996 55.811 54.840 -0.042 0.000 0.755 182 L CB -0.030 41.993 42.059 -0.060 0.000 0.904 182 L HN 0.187 nan 8.230 nan 0.000 0.435 183 L N -0.756 120.503 121.223 0.060 0.000 2.275 183 L HA -0.183 4.156 4.340 -0.000 0.000 0.215 183 L C 2.363 179.246 176.870 0.022 0.000 1.119 183 L CA 1.035 55.913 54.840 0.063 0.000 0.790 183 L CB -0.389 41.728 42.059 0.097 0.000 0.919 183 L HN 0.229 nan 8.230 nan 0.000 0.443 184 K N -0.080 120.323 120.400 0.005 0.000 2.167 184 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 184 K C 2.057 178.650 176.600 -0.011 0.000 1.052 184 K CA 0.721 57.002 56.287 -0.009 0.000 0.956 184 K CB 0.105 32.594 32.500 -0.018 0.000 0.735 184 K HN 0.181 nan 8.250 nan 0.000 0.451 185 K N 0.547 120.936 120.400 -0.020 0.000 2.148 185 K HA -0.043 4.276 4.320 -0.000 0.000 0.204 185 K C 2.178 178.772 176.600 -0.011 0.000 1.050 185 K CA 1.069 57.341 56.287 -0.025 0.000 0.942 185 K CB -0.037 32.432 32.500 -0.053 0.000 0.724 185 K HN 0.099 nan 8.250 nan 0.000 0.446 186 A N 1.657 124.474 122.820 -0.004 0.000 1.873 186 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 186 A C 2.383 179.977 177.584 0.017 0.000 1.186 186 A CA 1.768 53.816 52.037 0.018 0.000 0.616 186 A CB -0.637 18.385 19.000 0.037 0.000 0.823 186 A HN 0.307 nan 8.150 nan 0.000 0.442 187 A N 0.114 122.940 122.820 0.010 0.000 2.019 187 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 187 A C 2.174 179.761 177.584 0.005 0.000 1.164 187 A CA 2.032 54.072 52.037 0.005 0.000 0.644 187 A CB -0.669 18.330 19.000 -0.002 0.000 0.805 187 A HN 1.043 nan 8.150 nan 0.000 0.449 188 S N -2.239 113.464 115.700 0.004 0.000 2.572 188 S HA 0.423 4.893 4.470 -0.000 0.000 0.228 188 S C 1.221 175.827 174.600 0.010 0.000 0.963 188 S CA 0.856 59.058 58.200 0.004 0.000 0.939 188 S CB -0.256 62.944 63.200 -0.001 0.000 0.804 188 S HN 1.848 nan 8.310 nan 0.000 0.480 189 G N 1.584 110.394 108.800 0.016 0.000 2.155 189 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 189 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 189 G C 0.566 175.481 174.900 0.025 0.000 0.983 189 G CA 0.573 45.687 45.100 0.024 0.000 0.676 189 G HN 0.605 nan 8.290 nan 0.000 0.528 190 E N -0.619 119.592 120.200 0.018 0.000 2.112 190 E HA 0.175 4.525 4.350 -0.000 0.000 0.190 190 E C 1.590 178.210 176.600 0.033 0.000 0.979 190 E CA 1.208 57.618 56.400 0.017 0.000 0.814 190 E CB 0.145 29.846 29.700 0.002 0.000 0.762 190 E HN 0.902 nan 8.360 nan 0.000 0.460 191 I N -2.397 118.196 120.570 0.038 0.000 3.322 191 I HA 0.459 4.628 4.170 -0.000 0.000 0.313 191 I C -0.919 175.260 176.117 0.104 0.000 1.129 191 I CA -1.344 60.012 61.300 0.093 0.000 0.963 191 I CB 1.898 39.943 38.000 0.074 0.000 1.273 191 I HN -0.381 nan 8.210 nan 0.000 0.473 192 K N 2.148 122.646 120.400 0.163 0.000 2.316 192 K HA 0.735 5.054 4.320 -0.000 0.000 0.251 192 K C -1.103 175.578 176.600 0.136 0.000 0.934 192 K CA -0.666 55.691 56.287 0.118 0.000 0.802 192 K CB 2.696 35.250 32.500 0.091 0.000 1.171 192 K HN 0.703 nan 8.250 nan 0.000 0.426 193 I N -1.829 118.777 120.570 0.061 0.000 2.740 193 I HA 0.467 4.637 4.170 -0.000 0.000 0.303 193 I C 0.182 176.189 176.117 -0.184 0.000 1.044 193 I CA -0.844 60.461 61.300 0.007 0.000 1.064 193 I CB 2.039 40.118 38.000 0.132 0.000 1.249 193 I HN 0.578 nan 8.210 nan 0.000 0.433 194 T N 1.108 115.392 114.554 -0.450 0.000 2.900 194 T HA 0.294 4.644 4.350 -0.000 0.000 0.307 194 T C -1.540 172.673 174.700 -0.811 0.000 1.065 194 T CA -1.142 60.374 62.100 -0.974 0.000 1.105 194 T CB 0.684 68.403 68.868 -1.916 0.000 0.979 194 T HN 0.622 nan 8.240 nan 0.000 0.544 195 P HA -0.043 nan 4.420 nan 0.000 0.219 195 P C 1.385 178.494 177.300 -0.319 0.000 1.150 195 P CA 1.196 64.082 63.100 -0.357 0.000 0.814 195 P CB -0.248 31.367 31.700 -0.142 0.000 0.787 196 W N -0.977 120.091 121.300 -0.386 0.000 2.436 196 W HA 0.010 4.670 4.660 0.000 0.000 0.284 196 W C 1.952 178.408 176.519 -0.105 0.000 1.225 196 W CA 0.101 57.167 57.345 -0.465 0.000 1.271 196 W CB -1.850 27.218 29.460 -0.654 0.000 1.114 196 W HN -0.211 nan 8.180 nan 0.000 0.559 197 F N 2.383 121.997 119.950 -0.561 0.000 2.186 197 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 197 F C 2.591 178.331 175.800 -0.100 0.000 1.090 197 F CA 2.175 60.042 58.000 -0.221 0.000 1.307 197 F CB -0.576 38.200 39.000 -0.372 0.000 1.019 197 F HN -0.093 nan 8.300 nan 0.000 0.489 198 K N 0.646 120.931 120.400 -0.191 0.000 2.032 198 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 198 K C 2.204 178.708 176.600 -0.160 0.000 1.048 198 K CA 2.139 58.317 56.287 -0.182 0.000 0.927 198 K CB -0.466 31.968 32.500 -0.111 0.000 0.712 198 K HN 0.343 nan 8.250 nan 0.000 0.441 199 I N 1.036 121.542 120.570 -0.107 0.000 2.091 199 I HA -0.347 3.822 4.170 -0.000 0.000 0.239 199 I C 2.309 178.391 176.117 -0.058 0.000 1.061 199 I CA 1.574 62.841 61.300 -0.054 0.000 1.317 199 I CB -0.251 37.744 38.000 -0.009 0.000 1.031 199 I HN 0.214 nan 8.210 nan 0.000 0.401 200 I N 0.408 120.970 120.570 -0.014 0.000 2.315 200 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 200 I C 2.706 178.693 176.117 -0.216 0.000 1.117 200 I CA 1.113 62.410 61.300 -0.005 0.000 1.404 200 I CB -0.477 37.644 38.000 0.201 0.000 1.071 200 I HN 0.181 nan 8.210 nan 0.000 0.419 201 A N 0.786 123.408 122.820 -0.331 0.000 1.930 201 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 201 A C 2.502 180.009 177.584 -0.128 0.000 1.175 201 A CA 1.717 53.539 52.037 -0.360 0.000 0.627 201 A CB -0.688 17.986 19.000 -0.544 0.000 0.815 201 A HN 0.412 nan 8.150 nan 0.000 0.443 202 A N -1.665 121.072 122.820 -0.137 0.000 2.014 202 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 202 A C 2.114 179.603 177.584 -0.158 0.000 1.163 202 A CA 2.075 54.054 52.037 -0.096 0.000 0.652 202 A CB -0.422 18.520 19.000 -0.097 0.000 0.808 202 A HN 0.425 nan 8.150 nan 0.000 0.449 203 T N -2.396 111.997 114.554 -0.268 0.000 3.151 203 T HA 0.254 4.604 4.350 -0.000 0.000 0.239 203 T C 1.154 175.440 174.700 -0.691 0.000 0.979 203 T CA 0.793 62.596 62.100 -0.496 0.000 1.194 203 T CB -0.130 68.362 68.868 -0.626 0.000 0.982 203 T HN 0.303 nan 8.240 nan 0.000 0.428 204 F N 0.375 119.963 119.950 -0.603 0.000 2.553 204 F HA 0.405 4.932 4.527 -0.000 0.000 0.282 204 F C 1.725 176.691 175.800 -1.389 0.000 1.089 204 F CA -0.336 56.977 58.000 -1.146 0.000 1.411 204 F CB -0.355 37.589 39.000 -1.759 0.000 1.125 204 F HN 0.004 nan 8.300 nan 0.000 0.610 205 L N -0.372 120.377 121.223 -0.790 0.000 2.042 205 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 205 L C 1.890 178.584 176.870 -0.294 0.000 1.076 205 L CA 2.089 56.569 54.840 -0.599 0.000 0.749 205 L CB -0.890 40.881 42.059 -0.480 0.000 0.893 205 L HN 0.044 nan 8.230 nan 0.000 0.432 206 F N -0.143 119.778 119.950 -0.049 0.000 2.325 206 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 206 F C 2.255 178.067 175.800 0.021 0.000 1.090 206 F CA 1.050 59.101 58.000 0.084 0.000 1.392 206 F CB -0.491 38.513 39.000 0.006 0.000 1.053 206 F HN 0.059 nan 8.300 nan 0.000 0.521 207 K N -0.722 119.683 120.400 0.009 0.000 2.025 207 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 207 K C 1.952 178.471 176.600 -0.136 0.000 1.049 207 K CA 1.501 57.780 56.287 -0.014 0.000 0.933 207 K CB -0.474 32.006 32.500 -0.034 0.000 0.714 207 K HN 0.199 nan 8.250 nan 0.000 0.438 208 W N 0.474 121.487 121.300 -0.478 0.000 2.363 208 W HA -0.192 4.468 4.660 -0.001 0.000 0.296 208 W C 1.943 178.300 176.519 -0.270 0.000 1.212 208 W CA 0.027 56.980 57.345 -0.653 0.000 1.260 208 W CB -1.151 27.969 29.460 -0.567 0.000 1.131 208 W HN 0.284 nan 8.180 nan 0.000 0.530 209 W N 1.725 122.988 121.300 -0.063 0.000 2.358 209 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 209 W C 1.674 178.157 176.519 -0.061 0.000 1.208 209 W CA 1.618 58.894 57.345 -0.115 0.000 1.274 209 W CB -0.859 28.617 29.460 0.027 0.000 1.138 209 W HN -0.104 nan 8.180 nan 0.000 0.515 210 D N -0.598 119.963 120.400 0.269 0.000 2.263 210 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 210 D C 0.485 176.883 176.300 0.163 0.000 0.971 210 D CA 1.050 55.154 54.000 0.172 0.000 0.867 210 D CB -0.201 40.693 40.800 0.156 0.000 0.929 210 D HN 0.201 nan 8.370 nan 0.000 0.492 211 N N 0.521 119.327 118.700 0.176 0.000 2.598 211 N HA 0.129 4.868 4.740 -0.000 0.000 0.309 211 N C 1.283 176.843 175.510 0.084 0.000 1.645 211 N CA -0.054 53.122 53.050 0.209 0.000 0.936 211 N CB 1.030 39.812 38.487 0.491 0.000 1.323 211 N HN 0.158 nan 8.380 nan 0.000 0.497 212 L N 0.014 121.217 121.223 -0.034 0.000 2.141 212 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 212 L C 1.434 178.227 176.870 -0.129 0.000 1.094 212 L CA 1.295 56.053 54.840 -0.138 0.000 0.763 212 L CB -0.192 41.734 42.059 -0.222 0.000 0.908 212 L HN 0.221 nan 8.230 nan 0.000 0.437 213 N N -1.450 117.128 118.700 -0.203 0.000 2.270 213 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 213 N C 0.280 175.593 175.510 -0.328 0.000 1.016 213 N CA 0.664 53.513 53.050 -0.336 0.000 0.870 213 N CB 0.139 38.301 38.487 -0.542 0.000 0.979 213 N HN 0.306 nan 8.380 nan 0.000 0.431 214 H N 0.325 119.441 119.070 0.077 0.000 2.340 214 H HA 0.228 4.784 4.556 -0.001 0.000 0.233 214 H C 0.433 175.860 175.328 0.164 0.000 1.435 214 H CA -0.223 55.879 56.048 0.090 0.000 1.389 214 H CB 0.180 29.991 29.762 0.082 0.000 1.491 214 H HN 0.138 nan 8.280 nan 0.000 0.518 215 L N -0.020 121.322 121.223 0.198 0.000 2.492 215 L HA -0.058 4.282 4.340 -0.000 0.000 0.223 215 L C 1.871 178.863 176.870 0.203 0.000 1.132 215 L CA 0.080 55.059 54.840 0.232 0.000 0.850 215 L CB 0.016 42.084 42.059 0.015 0.000 0.966 215 L HN 0.281 nan 8.230 nan 0.000 0.454 216 N N 1.100 119.862 118.700 0.103 0.000 2.061 216 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 216 N C 1.769 177.255 175.510 -0.041 0.000 1.030 216 N CA 1.662 54.718 53.050 0.011 0.000 0.856 216 N CB -0.253 38.235 38.487 0.001 0.000 1.023 216 N HN 0.534 nan 8.380 nan 0.000 0.424 217 Q N -0.918 118.821 119.800 -0.101 0.000 2.364 217 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 217 Q C 0.953 176.755 176.000 -0.329 0.000 0.977 217 Q CA 1.142 56.784 55.803 -0.269 0.000 0.885 217 Q CB -0.347 28.142 28.738 -0.416 0.000 0.941 217 Q HN 0.369 nan 8.270 nan 0.000 0.464 218 F N 0.039 120.012 119.950 0.038 0.000 2.746 218 F HA 0.178 4.705 4.527 -0.001 0.000 0.297 218 F C 0.456 176.226 175.800 -0.051 0.000 1.113 218 F CA -0.555 57.491 58.000 0.076 0.000 1.367 218 F CB 0.528 39.608 39.000 0.134 0.000 1.111 218 F HN -0.202 nan 8.300 nan 0.000 0.590 219 V N 2.123 122.031 119.914 -0.011 0.000 2.425 219 V HA 0.003 4.122 4.120 -0.000 0.000 0.276 219 V C -0.368 175.578 176.094 -0.247 0.000 1.017 219 V CA 0.287 62.453 62.300 -0.222 0.000 1.062 219 V CB 0.192 31.811 31.823 -0.340 0.000 0.997 219 V HN 0.079 nan 8.190 nan 0.000 0.476 220 D N 3.447 123.733 120.400 -0.189 0.000 2.389 220 D HA 0.273 4.912 4.640 -0.000 0.000 0.256 220 D C 0.408 176.702 176.300 -0.010 0.000 1.239 220 D CA -0.443 53.513 54.000 -0.074 0.000 0.925 220 D CB 0.746 41.620 40.800 0.123 0.000 1.145 220 D HN 0.677 nan 8.370 nan 0.000 0.542 221 H N 1.377 120.373 119.070 -0.123 0.000 2.529 221 H HA 0.168 4.723 4.556 -0.000 0.000 0.277 221 H C 0.748 176.077 175.328 0.002 0.000 1.004 221 H CA 0.028 56.016 56.048 -0.100 0.000 1.167 221 H CB 1.374 31.080 29.762 -0.093 0.000 1.445 221 H HN 0.311 nan 8.280 nan 0.000 0.554 222 E N 0.749 121.005 120.200 0.093 0.000 2.306 222 E HA 0.049 4.399 4.350 -0.000 0.000 0.201 222 E C 0.509 177.118 176.600 0.015 0.000 0.874 222 E CA 0.100 56.531 56.400 0.051 0.000 0.972 222 E CB 0.773 30.488 29.700 0.025 0.000 0.957 222 E HN 0.160 nan 8.360 nan 0.000 0.492 223 K N 1.650 122.043 120.400 -0.013 0.000 2.227 223 K HA 0.342 4.662 4.320 -0.000 0.000 0.280 223 K C -0.599 175.947 176.600 -0.090 0.000 1.041 223 K CA -0.252 55.969 56.287 -0.111 0.000 0.905 223 K CB 0.647 32.992 32.500 -0.258 0.000 1.068 223 K HN -0.115 nan 8.250 nan 0.000 0.470 224 I N 5.337 125.864 120.570 -0.071 0.000 2.312 224 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 224 I C -0.684 175.450 176.117 0.028 0.000 1.008 224 I CA -0.747 60.574 61.300 0.034 0.000 1.226 224 I CB 0.556 38.587 38.000 0.052 0.000 1.371 224 I HN 0.520 nan 8.210 nan 0.000 0.468 225 Y N 7.004 127.415 120.300 0.186 0.000 2.480 225 Y HA 0.235 4.785 4.550 -0.000 0.000 0.341 225 Y C 0.887 176.928 175.900 0.236 0.000 1.031 225 Y CA -0.315 57.925 58.100 0.232 0.000 1.295 225 Y CB 0.267 38.932 38.460 0.342 0.000 1.162 225 Y HN 0.446 nan 8.280 nan 0.000 0.523 226 R N 0.000 120.675 120.500 0.291 0.000 2.786 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 226 R CA 0.000 56.228 56.100 0.214 0.000 0.921 226 R CB 0.000 30.382 30.300 0.137 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535