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 3huu_1_A DATA FIRST_RESID 19 DATA SEQUENCE KTLTIGLIQK SSAPEIRQNP FNSDVLNGIN QACNVRGYST RMTVSENSGD DATA SEQUENCE LYHEVKTMIQ SKSVDGFILL YSLKDDPIEH LLNEFKVPYL IVGKSLNYEN DATA SEQUENCE IIHIDNDNID AAYQLTQYLY HLGHRHILFL QESGHYAVTE DRSVGFKQYC DATA SEQUENCE DDVKISNDCV VIKSMNDLRD FIXXXXXXXX HMPSVIITSD VMLNMQLLNV DATA SEQUENCE LYEYQLRIPE DIQTATFNTS FLTENATPSQ TSVNINPDVL GFTAGNTIID DATA SEQUENCE VLRNXXXXFR EKLISTQIVE RVSTTKI 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.557 176.600 -0.071 0.000 0.988 19 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 19 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 20 T N -1.639 112.874 114.554 -0.068 0.000 3.067 20 T HA 0.092 4.442 4.350 -0.000 0.000 0.261 20 T C 1.044 175.662 174.700 -0.137 0.000 1.110 20 T CA 0.216 62.267 62.100 -0.082 0.000 1.113 20 T CB -0.336 68.494 68.868 -0.064 0.000 0.917 20 T HN 0.317 nan 8.240 nan 0.000 0.499 21 L N 1.143 122.247 121.223 -0.198 0.000 3.717 21 L HA -0.153 4.187 4.340 -0.000 0.000 0.414 21 L C -0.434 176.291 176.870 -0.241 0.000 1.228 21 L CA 0.296 54.840 54.840 -0.493 0.000 0.918 21 L CB -2.610 39.107 42.059 -0.570 0.000 1.865 21 L HN 0.429 nan 8.230 nan 0.000 0.922 22 T N 0.385 114.931 114.554 -0.013 0.000 2.893 22 T HA 0.722 5.072 4.350 -0.000 0.000 0.291 22 T C -0.036 174.687 174.700 0.039 0.000 1.028 22 T CA -0.626 61.493 62.100 0.031 0.000 0.995 22 T CB 2.710 71.548 68.868 -0.050 0.000 1.051 22 T HN 0.025 nan 8.240 nan 0.000 0.470 23 I N 2.077 122.646 120.570 -0.001 0.000 2.433 23 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 23 I C 0.817 176.819 176.117 -0.192 0.000 1.001 23 I CA -0.641 60.593 61.300 -0.110 0.000 1.119 23 I CB 1.287 39.244 38.000 -0.072 0.000 1.289 23 I HN 0.785 nan 8.210 nan 0.000 0.438 24 G N 6.888 115.430 108.800 -0.430 0.000 2.339 24 G HA2 0.577 4.537 3.960 -0.000 0.000 0.287 24 G HA3 0.577 4.537 3.960 -0.000 0.000 0.287 24 G C -0.492 174.413 174.900 0.009 0.000 1.163 24 G CA -0.464 44.411 45.100 -0.375 0.000 0.872 24 G HN 0.497 nan 8.290 nan 0.000 0.464 25 L N 3.421 124.700 121.223 0.093 0.000 2.276 25 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 25 L C -0.154 176.828 176.870 0.186 0.000 1.024 25 L CA -0.550 54.368 54.840 0.131 0.000 0.826 25 L CB 1.488 43.587 42.059 0.066 0.000 1.211 25 L HN 0.357 nan 8.230 nan 0.000 0.422 26 I N 4.346 125.048 120.570 0.220 0.000 2.306 26 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 26 I C 0.253 176.528 176.117 0.262 0.000 1.036 26 I CA -0.395 61.032 61.300 0.213 0.000 1.221 26 I CB 1.029 39.128 38.000 0.164 0.000 1.385 26 I HN 0.667 nan 8.210 nan 0.000 0.472 27 Q N 6.470 126.389 119.800 0.198 0.000 2.230 27 Q HA 0.309 4.649 4.340 -0.000 0.000 0.253 27 Q C 0.730 176.781 176.000 0.086 0.000 0.919 27 Q CA -0.944 54.968 55.803 0.181 0.000 0.908 27 Q CB 1.800 30.595 28.738 0.096 0.000 1.245 27 Q HN 0.678 nan 8.270 nan 0.000 0.437 28 K N 0.909 121.261 120.400 -0.081 0.000 2.160 28 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 28 K C 0.292 176.770 176.600 -0.205 0.000 1.047 28 K CA 1.438 57.448 56.287 -0.461 0.000 0.930 28 K CB 0.059 32.147 32.500 -0.686 0.000 0.720 28 K HN 0.486 nan 8.250 nan 0.000 0.450 29 S N -0.784 114.853 115.700 -0.104 0.000 2.580 29 S HA 0.141 4.611 4.470 -0.000 0.000 0.281 29 S C -0.436 174.149 174.600 -0.025 0.000 1.129 29 S CA -0.364 57.803 58.200 -0.055 0.000 0.862 29 S CB 1.452 64.614 63.200 -0.063 0.000 1.090 29 S HN 0.326 nan 8.310 nan 0.000 0.451 30 S N 2.142 117.837 115.700 -0.008 0.000 2.597 30 S HA 0.537 5.007 4.470 -0.000 0.000 0.224 30 S C 0.737 175.335 174.600 -0.003 0.000 0.955 30 S CA 0.171 58.372 58.200 0.001 0.000 0.933 30 S CB -0.101 63.104 63.200 0.009 0.000 0.788 30 S HN 1.256 nan 8.310 nan 0.000 0.488 31 A N 2.857 125.671 122.820 -0.010 0.000 2.462 31 A HA 0.506 4.826 4.320 -0.000 0.000 0.243 31 A C -0.893 176.685 177.584 -0.009 0.000 1.076 31 A CA -1.313 50.719 52.037 -0.009 0.000 0.773 31 A CB -0.123 18.869 19.000 -0.013 0.000 1.010 31 A HN 0.262 nan 8.150 nan 0.000 0.493 32 P HA -0.322 nan 4.420 nan 0.000 0.221 32 P C 1.418 178.715 177.300 -0.005 0.000 1.160 32 P CA 2.149 65.246 63.100 -0.004 0.000 0.933 32 P CB 0.005 31.702 31.700 -0.004 0.000 0.793 33 E N -0.753 119.441 120.200 -0.010 0.000 2.219 33 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 33 E C 1.726 178.317 176.600 -0.015 0.000 0.998 33 E CA 1.451 57.843 56.400 -0.013 0.000 0.818 33 E CB -0.897 28.791 29.700 -0.019 0.000 0.741 33 E HN 0.239 nan 8.360 nan 0.000 0.477 34 I N 0.816 121.374 120.570 -0.020 0.000 2.499 34 I HA -0.005 4.165 4.170 -0.000 0.000 0.243 34 I C 2.780 178.902 176.117 0.007 0.000 1.085 34 I CA 0.437 61.723 61.300 -0.023 0.000 1.422 34 I CB -1.202 36.769 38.000 -0.049 0.000 1.165 34 I HN 0.088 nan 8.210 nan 0.000 0.440 35 R N 1.083 121.586 120.500 0.005 0.000 2.127 35 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 35 R C 2.007 178.318 176.300 0.018 0.000 1.134 35 R CA 1.443 57.551 56.100 0.014 0.000 0.975 35 R CB 0.015 30.319 30.300 0.006 0.000 0.865 35 R HN 0.470 nan 8.270 nan 0.000 0.447 36 Q N 0.015 119.823 119.800 0.015 0.000 2.451 36 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 36 Q C 0.087 176.107 176.000 0.033 0.000 0.947 36 Q CA -0.169 55.644 55.803 0.017 0.000 0.937 36 Q CB 0.072 28.816 28.738 0.010 0.000 1.025 36 Q HN 0.185 nan 8.270 nan 0.000 0.511 37 N N 1.961 120.689 118.700 0.048 0.000 2.447 37 N HA -0.038 4.702 4.740 -0.000 0.000 0.263 37 N C -1.736 173.836 175.510 0.103 0.000 1.226 37 N CA -0.951 52.146 53.050 0.079 0.000 0.906 37 N CB 1.050 39.598 38.487 0.100 0.000 1.060 37 N HN 0.019 nan 8.380 nan 0.000 0.468 38 P HA -0.152 nan 4.420 nan 0.000 0.223 38 P C 1.362 178.734 177.300 0.120 0.000 1.144 38 P CA 0.761 63.918 63.100 0.096 0.000 0.783 38 P CB -0.062 31.700 31.700 0.103 0.000 0.771 39 F N 2.189 122.156 119.950 0.028 0.000 2.134 39 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 39 F C 1.936 177.754 175.800 0.030 0.000 1.097 39 F CA 1.469 59.489 58.000 0.032 0.000 1.264 39 F CB -0.970 38.048 39.000 0.030 0.000 1.001 39 F HN -0.165 nan 8.300 nan 0.000 0.479 40 N N -0.242 118.440 118.700 -0.030 0.000 2.084 40 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 40 N C 2.164 177.589 175.510 -0.141 0.000 1.030 40 N CA 1.577 54.551 53.050 -0.126 0.000 0.849 40 N CB -0.627 37.871 38.487 0.018 0.000 1.012 40 N HN 0.357 nan 8.380 nan 0.000 0.423 41 S N 1.012 116.669 115.700 -0.071 0.000 2.383 41 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 41 S C 1.287 175.837 174.600 -0.082 0.000 1.026 41 S CA 1.152 59.316 58.200 -0.059 0.000 0.981 41 S CB -0.071 63.113 63.200 -0.028 0.000 0.818 41 S HN 0.193 nan 8.310 nan 0.000 0.472 42 D N 0.689 121.027 120.400 -0.103 0.000 2.097 42 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 42 D C 2.080 178.292 176.300 -0.147 0.000 0.984 42 D CA 1.085 55.028 54.000 -0.096 0.000 0.826 42 D CB -0.874 39.894 40.800 -0.055 0.000 0.973 42 D HN 0.344 nan 8.370 nan 0.000 0.460 43 V N 1.120 120.851 119.914 -0.306 0.000 2.427 43 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 43 V C 2.285 178.289 176.094 -0.150 0.000 1.051 43 V CA 1.116 63.242 62.300 -0.290 0.000 1.048 43 V CB -0.273 31.212 31.823 -0.564 0.000 0.666 43 V HN 0.056 nan 8.190 nan 0.000 0.456 44 L N 1.266 122.406 121.223 -0.139 0.000 2.046 44 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 44 L C 2.187 179.037 176.870 -0.034 0.000 1.077 44 L CA 2.679 57.478 54.840 -0.069 0.000 0.747 44 L CB -1.420 40.605 42.059 -0.057 0.000 0.896 44 L HN 0.548 nan 8.230 nan 0.000 0.432 45 N N -0.369 118.309 118.700 -0.037 0.000 2.120 45 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 45 N C 1.887 177.411 175.510 0.024 0.000 1.024 45 N CA 1.596 54.640 53.050 -0.011 0.000 0.852 45 N CB -0.577 37.897 38.487 -0.021 0.000 1.003 45 N HN 0.432 nan 8.380 nan 0.000 0.424 46 G N 0.671 109.487 108.800 0.027 0.000 2.421 46 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.216 46 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.216 46 G C 1.610 176.598 174.900 0.147 0.000 1.171 46 G CA 0.879 46.047 45.100 0.113 0.000 0.775 46 G HN 0.371 nan 8.290 nan 0.000 0.543 47 I N 1.101 121.700 120.570 0.048 0.000 2.208 47 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 47 I C 2.520 178.651 176.117 0.024 0.000 1.097 47 I CA 0.993 62.299 61.300 0.010 0.000 1.363 47 I CB -0.291 37.698 38.000 -0.018 0.000 1.051 47 I HN 0.076 nan 8.210 nan 0.000 0.413 48 N N 0.716 119.437 118.700 0.035 0.000 2.166 48 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 48 N C 1.845 177.400 175.510 0.074 0.000 1.019 48 N CA 1.230 54.304 53.050 0.040 0.000 0.856 48 N CB -0.288 38.215 38.487 0.026 0.000 0.993 48 N HN 0.505 nan 8.380 nan 0.000 0.426 49 Q N 0.165 120.043 119.800 0.130 0.000 2.124 49 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 49 Q C 2.041 178.191 176.000 0.250 0.000 0.977 49 Q CA 1.441 57.366 55.803 0.204 0.000 0.850 49 Q CB -0.101 28.795 28.738 0.264 0.000 0.901 49 Q HN 0.392 nan 8.270 nan 0.000 0.429 50 A N 0.324 123.240 122.820 0.160 0.000 1.872 50 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 50 A C 2.341 179.890 177.584 -0.058 0.000 1.187 50 A CA 1.214 53.182 52.037 -0.114 0.000 0.614 50 A CB -0.862 17.910 19.000 -0.380 0.000 0.826 50 A HN 0.476 nan 8.150 nan 0.000 0.442 51 C N -0.324 118.962 119.300 -0.022 0.000 2.446 51 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 51 C C 2.625 177.666 174.990 0.085 0.000 1.275 51 C CA 1.086 60.123 59.018 0.032 0.000 1.727 51 C CB -1.586 26.181 27.740 0.045 0.000 2.010 51 C HN 0.645 nan 8.230 nan 0.000 0.486 52 N N 1.371 120.110 118.700 0.066 0.000 2.166 52 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 52 N C 1.771 177.317 175.510 0.059 0.000 1.019 52 N CA 1.822 54.907 53.050 0.059 0.000 0.856 52 N CB -0.591 37.925 38.487 0.049 0.000 0.993 52 N HN 0.571 nan 8.380 nan 0.000 0.426 53 V N -1.703 118.251 119.914 0.067 0.000 2.667 53 V HA 0.079 4.199 4.120 -0.000 0.000 0.252 53 V C 1.558 177.687 176.094 0.058 0.000 1.065 53 V CA 1.244 63.581 62.300 0.061 0.000 1.083 53 V CB -0.250 31.620 31.823 0.078 0.000 0.692 53 V HN 0.161 nan 8.190 nan 0.000 0.468 54 R N 0.871 121.416 120.500 0.074 0.000 2.393 54 R HA 0.346 4.686 4.340 -0.000 0.000 0.244 54 R C 1.393 177.797 176.300 0.173 0.000 0.920 54 R CA 0.577 56.742 56.100 0.109 0.000 1.076 54 R CB 0.501 30.856 30.300 0.092 0.000 1.119 54 R HN 0.754 nan 8.270 nan 0.000 0.524 55 G N 1.255 110.125 108.800 0.117 0.000 2.248 55 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 55 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 55 G C -0.633 174.241 174.900 -0.044 0.000 1.082 55 G CA -0.100 45.019 45.100 0.032 0.000 0.863 55 G HN 0.258 nan 8.290 nan 0.000 0.495 56 Y N 0.045 120.326 120.300 -0.033 0.000 2.468 56 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 56 Y C 0.841 176.718 175.900 -0.039 0.000 1.021 56 Y CA -0.357 57.718 58.100 -0.041 0.000 1.079 56 Y CB 2.178 40.607 38.460 -0.051 0.000 1.226 56 Y HN 0.207 nan 8.280 nan 0.000 0.460 57 S N 0.048 115.785 115.700 0.062 0.000 2.738 57 S HA 0.718 5.188 4.470 -0.000 0.000 0.284 57 S C -0.691 173.932 174.600 0.038 0.000 1.146 57 S CA -0.656 57.559 58.200 0.025 0.000 0.997 57 S CB 1.554 64.743 63.200 -0.020 0.000 1.081 57 S HN 0.581 nan 8.310 nan 0.000 0.553 58 T N 1.669 116.228 114.554 0.009 0.000 2.916 58 T HA 0.556 4.906 4.350 -0.000 0.000 0.305 58 T C -1.292 173.400 174.700 -0.014 0.000 1.119 58 T CA -0.726 61.372 62.100 -0.002 0.000 1.008 58 T CB 1.100 69.970 68.868 0.004 0.000 1.129 58 T HN 0.309 nan 8.240 nan 0.000 0.480 59 R N 2.159 122.645 120.500 -0.023 0.000 2.533 59 R HA 0.494 4.834 4.340 -0.000 0.000 0.288 59 R C -1.244 175.062 176.300 0.010 0.000 1.039 59 R CA -0.595 55.498 56.100 -0.013 0.000 0.909 59 R CB 2.472 32.753 30.300 -0.031 0.000 1.195 59 R HN 0.604 nan 8.270 nan 0.000 0.438 60 M N 1.679 121.294 119.600 0.026 0.000 2.456 60 M HA 0.287 4.767 4.480 -0.000 0.000 0.324 60 M C 0.124 176.457 176.300 0.056 0.000 1.124 60 M CA -0.512 54.816 55.300 0.047 0.000 0.959 60 M CB 2.096 34.717 32.600 0.035 0.000 1.692 60 M HN 0.698 nan 8.290 nan 0.000 0.444 61 T N 0.964 115.566 114.554 0.079 0.000 2.903 61 T HA 0.251 4.601 4.350 -0.000 0.000 0.314 61 T C 0.454 175.182 174.700 0.047 0.000 1.078 61 T CA -0.764 61.378 62.100 0.069 0.000 1.114 61 T CB 0.533 69.450 68.868 0.081 0.000 0.987 61 T HN 0.529 nan 8.240 nan 0.000 0.548 62 V N 0.147 120.084 119.914 0.038 0.000 3.502 62 V HA 0.176 4.296 4.120 -0.000 0.000 0.288 62 V C 1.131 177.240 176.094 0.025 0.000 1.461 62 V CA -0.380 61.936 62.300 0.028 0.000 1.029 62 V CB 0.006 31.843 31.823 0.023 0.000 0.843 62 V HN 0.943 nan 8.190 nan 0.000 0.438 63 S N 1.297 117.014 115.700 0.030 0.000 2.563 63 S HA 0.076 4.546 4.470 -0.000 0.000 0.284 63 S C 1.026 175.637 174.600 0.018 0.000 1.331 63 S CA 0.178 58.395 58.200 0.029 0.000 1.047 63 S CB 0.694 63.916 63.200 0.037 0.000 0.859 63 S HN 0.574 nan 8.310 nan 0.000 0.514 64 E N 1.017 121.227 120.200 0.017 0.000 2.498 64 E HA 0.069 4.419 4.350 -0.000 0.000 0.203 64 E C 0.042 176.645 176.600 0.006 0.000 1.013 64 E CA -0.059 56.346 56.400 0.007 0.000 0.927 64 E CB 0.234 29.939 29.700 0.008 0.000 1.012 64 E HN 0.665 nan 8.360 nan 0.000 0.482 65 N N -1.137 117.573 118.700 0.015 0.000 2.494 65 N HA 0.132 4.872 4.740 -0.000 0.000 0.270 65 N C 0.158 175.683 175.510 0.025 0.000 1.285 65 N CA -0.464 52.597 53.050 0.018 0.000 0.812 65 N CB 1.623 40.125 38.487 0.024 0.000 1.557 65 N HN -0.314 nan 8.380 nan 0.000 0.487 66 S N 0.207 115.920 115.700 0.022 0.000 2.383 66 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 66 S C 1.828 176.456 174.600 0.046 0.000 1.030 66 S CA 1.707 59.924 58.200 0.028 0.000 1.002 66 S CB -0.667 62.546 63.200 0.021 0.000 0.829 66 S HN 0.803 nan 8.310 nan 0.000 0.467 67 G N 2.158 110.987 108.800 0.047 0.000 2.459 67 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 67 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 67 G C 1.045 176.035 174.900 0.149 0.000 1.183 67 G CA 1.100 46.245 45.100 0.076 0.000 0.776 67 G HN 0.405 nan 8.290 nan 0.000 0.552 68 D N 0.117 120.594 120.400 0.129 0.000 2.144 68 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 68 D C 2.403 178.772 176.300 0.116 0.000 0.978 68 D CA 0.460 54.547 54.000 0.145 0.000 0.833 68 D CB -0.283 40.571 40.800 0.089 0.000 0.961 68 D HN 0.228 nan 8.370 nan 0.000 0.470 69 L N 0.095 121.363 121.223 0.074 0.000 2.083 69 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 69 L C 2.235 179.111 176.870 0.010 0.000 1.083 69 L CA 1.423 56.288 54.840 0.043 0.000 0.752 69 L CB -0.674 41.405 42.059 0.035 0.000 0.899 69 L HN 0.013 nan 8.230 nan 0.000 0.433 70 Y N -0.425 119.798 120.300 -0.127 0.000 2.070 70 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 70 Y C 2.715 178.456 175.900 -0.264 0.000 1.148 70 Y CA 2.291 60.245 58.100 -0.243 0.000 1.125 70 Y CB -0.357 37.877 38.460 -0.378 0.000 0.975 70 Y HN 0.341 nan 8.280 nan 0.000 0.492 71 H N -0.229 118.925 119.070 0.139 0.000 2.457 71 H HA -0.113 4.443 4.556 -0.000 0.000 0.294 71 H C 2.122 177.421 175.328 -0.049 0.000 1.064 71 H CA 1.504 57.577 56.048 0.041 0.000 1.330 71 H CB -0.237 29.593 29.762 0.112 0.000 1.395 71 H HN 0.612 nan 8.280 nan 0.000 0.541 72 E N 0.961 121.191 120.200 0.050 0.000 2.047 72 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 72 E C 2.188 178.758 176.600 -0.049 0.000 0.987 72 E CA 0.897 57.308 56.400 0.018 0.000 0.799 72 E CB 0.223 29.942 29.700 0.032 0.000 0.752 72 E HN 0.088 nan 8.360 nan 0.000 0.449 73 V N 1.601 121.430 119.914 -0.143 0.000 2.407 73 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 73 V C 2.517 178.419 176.094 -0.320 0.000 1.055 73 V CA 2.043 64.194 62.300 -0.248 0.000 1.049 73 V CB -0.513 31.053 31.823 -0.428 0.000 0.662 73 V HN 0.269 nan 8.190 nan 0.000 0.455 74 K N -0.123 120.036 120.400 -0.402 0.000 2.057 74 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 74 K C 2.168 178.620 176.600 -0.247 0.000 1.050 74 K CA 1.830 57.854 56.287 -0.438 0.000 0.935 74 K CB -0.237 32.014 32.500 -0.414 0.000 0.715 74 K HN 0.475 nan 8.250 nan 0.000 0.439 75 T N 1.251 115.735 114.554 -0.116 0.000 2.833 75 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 75 T C 1.748 176.425 174.700 -0.039 0.000 1.054 75 T CA 1.335 63.406 62.100 -0.049 0.000 1.135 75 T CB -0.056 68.810 68.868 -0.003 0.000 0.869 75 T HN 0.236 nan 8.240 nan 0.000 0.466 76 M N 0.129 119.716 119.600 -0.022 0.000 2.099 76 M HA 0.043 4.523 4.480 -0.000 0.000 0.262 76 M C 2.080 178.403 176.300 0.038 0.000 1.067 76 M CA 1.534 56.863 55.300 0.049 0.000 1.124 76 M CB -0.303 32.408 32.600 0.186 0.000 1.353 76 M HN 0.214 nan 8.290 nan 0.000 0.410 77 I N -0.341 120.213 120.570 -0.027 0.000 2.226 77 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 77 I C 2.292 178.354 176.117 -0.092 0.000 1.100 77 I CA 1.462 62.714 61.300 -0.079 0.000 1.374 77 I CB -0.473 37.315 38.000 -0.354 0.000 1.057 77 I HN 0.396 nan 8.210 nan 0.000 0.413 78 Q N 0.019 119.742 119.800 -0.128 0.000 2.172 78 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 78 Q C 2.200 178.198 176.000 -0.004 0.000 0.964 78 Q CA 1.298 57.075 55.803 -0.043 0.000 0.855 78 Q CB -0.022 28.695 28.738 -0.035 0.000 0.918 78 Q HN 0.374 nan 8.270 nan 0.000 0.444 79 S N 0.556 116.250 115.700 -0.010 0.000 2.555 79 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 79 S C 0.270 174.871 174.600 0.002 0.000 0.978 79 S CA 0.221 58.421 58.200 0.000 0.000 0.934 79 S CB 0.155 63.354 63.200 -0.001 0.000 0.766 79 S HN 0.223 nan 8.310 nan 0.000 0.533 80 K N 0.755 121.158 120.400 0.005 0.000 3.088 80 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 80 K C 1.058 177.650 176.600 -0.012 0.000 1.111 80 K CA 0.926 57.217 56.287 0.006 0.000 0.803 80 K CB -2.693 29.814 32.500 0.012 0.000 1.226 80 K HN 0.699 nan 8.250 nan 0.000 0.485 81 S N -1.503 114.187 115.700 -0.017 0.000 2.603 81 S HA 0.151 4.621 4.470 -0.000 0.000 0.229 81 S C 0.841 175.398 174.600 -0.073 0.000 0.972 81 S CA 0.536 58.715 58.200 -0.034 0.000 0.935 81 S CB 0.494 63.681 63.200 -0.022 0.000 0.769 81 S HN 0.225 nan 8.310 nan 0.000 0.536 82 V N -0.165 119.687 119.914 -0.103 0.000 3.188 82 V HA 0.416 4.536 4.120 -0.000 0.000 0.305 82 V C -0.896 175.110 176.094 -0.146 0.000 1.232 82 V CA -0.652 61.535 62.300 -0.188 0.000 1.043 82 V CB 2.283 33.843 31.823 -0.439 0.000 1.068 82 V HN 0.076 nan 8.190 nan 0.000 0.439 83 D N 1.864 122.191 120.400 -0.122 0.000 2.324 83 D HA 0.376 5.016 4.640 -0.000 0.000 0.212 83 D C 0.462 176.737 176.300 -0.043 0.000 0.984 83 D CA 1.506 55.485 54.000 -0.035 0.000 0.885 83 D CB 0.831 41.666 40.800 0.058 0.000 0.996 83 D HN 0.846 nan 8.370 nan 0.000 0.505 84 G N -1.030 107.684 108.800 -0.145 0.000 2.660 84 G HA2 0.534 4.494 3.960 -0.000 0.000 0.290 84 G HA3 0.534 4.494 3.960 -0.000 0.000 0.290 84 G C -1.646 173.113 174.900 -0.234 0.000 1.432 84 G CA -0.718 44.339 45.100 -0.072 0.000 0.807 84 G HN -0.059 nan 8.290 nan 0.000 0.485 85 F N -0.735 119.248 119.950 0.056 0.000 2.593 85 F HA 0.720 5.247 4.527 -0.000 0.000 0.320 85 F C 0.133 175.976 175.800 0.071 0.000 1.060 85 F CA -0.755 57.271 58.000 0.043 0.000 0.940 85 F CB 2.644 41.645 39.000 0.002 0.000 1.268 85 F HN 0.156 nan 8.300 nan 0.000 0.475 86 I N 3.339 124.069 120.570 0.267 0.000 2.447 86 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 86 I C -1.384 174.826 176.117 0.156 0.000 1.023 86 I CA -0.771 60.629 61.300 0.167 0.000 1.083 86 I CB 1.696 39.745 38.000 0.082 0.000 1.245 86 I HN 0.218 nan 8.210 nan 0.000 0.434 87 L N 6.936 128.218 121.223 0.099 0.000 2.265 87 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 87 L C 0.545 177.408 176.870 -0.011 0.000 1.058 87 L CA 0.205 55.015 54.840 -0.050 0.000 0.809 87 L CB 0.984 42.887 42.059 -0.259 0.000 1.179 87 L HN 0.534 nan 8.230 nan 0.000 0.429 88 L N 5.933 127.223 121.223 0.111 0.000 2.805 88 L HA 0.207 4.547 4.340 -0.000 0.000 0.237 88 L C -0.757 176.318 176.870 0.342 0.000 1.252 88 L CA -0.289 54.685 54.840 0.222 0.000 1.064 88 L CB -0.915 41.281 42.059 0.229 0.000 1.361 88 L HN 0.674 nan 8.230 nan 0.000 0.474 89 Y N -4.167 116.225 120.300 0.154 0.000 2.814 89 Y HA 0.592 5.142 4.550 -0.000 0.000 0.348 89 Y C -1.091 174.909 175.900 0.168 0.000 1.245 89 Y CA -1.397 56.788 58.100 0.142 0.000 1.086 89 Y CB 1.117 39.638 38.460 0.102 0.000 1.373 89 Y HN -0.245 nan 8.280 nan 0.000 0.451 90 S N 1.513 117.371 115.700 0.263 0.000 2.575 90 S HA 0.757 5.227 4.470 -0.000 0.000 0.278 90 S C -2.417 172.388 174.600 0.342 0.000 1.139 90 S CA -0.471 57.812 58.200 0.139 0.000 0.954 90 S CB 1.275 64.523 63.200 0.079 0.000 1.054 90 S HN 1.043 nan 8.310 nan 0.000 0.483 91 L N 3.939 125.312 121.223 0.249 0.000 2.436 91 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 91 L C -0.698 176.193 176.870 0.036 0.000 0.974 91 L CA -0.517 54.400 54.840 0.128 0.000 0.826 91 L CB 1.795 43.939 42.059 0.141 0.000 1.291 91 L HN 0.691 nan 8.230 nan 0.000 0.406 92 K N 3.618 124.009 120.400 -0.014 0.000 2.451 92 K HA 0.144 4.464 4.320 -0.000 0.000 0.280 92 K C -0.179 176.395 176.600 -0.043 0.000 1.020 92 K CA 0.897 57.163 56.287 -0.034 0.000 1.008 92 K CB 0.079 32.548 32.500 -0.051 0.000 0.917 92 K HN 0.679 nan 8.250 nan 0.000 0.478 93 D N 2.144 122.518 120.400 -0.043 0.000 2.708 93 D HA -0.223 4.417 4.640 -0.000 0.000 0.236 93 D C -0.906 175.376 176.300 -0.031 0.000 1.146 93 D CA 0.951 54.939 54.000 -0.021 0.000 0.662 93 D CB -0.759 40.051 40.800 0.017 0.000 1.059 93 D HN 0.674 nan 8.370 nan 0.000 0.428 94 D N -0.085 120.272 120.400 -0.072 0.000 2.371 94 D HA 0.126 4.766 4.640 -0.000 0.000 0.256 94 D C -1.366 174.902 176.300 -0.053 0.000 1.193 94 D CA -1.864 52.131 54.000 -0.008 0.000 0.881 94 D CB 1.222 42.062 40.800 0.066 0.000 1.143 94 D HN -0.005 nan 8.370 nan 0.000 0.473 95 P HA -0.126 nan 4.420 nan 0.000 0.218 95 P C 1.545 178.981 177.300 0.226 0.000 1.148 95 P CA 0.558 63.784 63.100 0.210 0.000 0.822 95 P CB 0.251 32.026 31.700 0.125 0.000 0.784 96 I N -0.067 120.578 120.570 0.126 0.000 2.264 96 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 96 I C 2.021 178.030 176.117 -0.180 0.000 1.111 96 I CA 1.688 62.970 61.300 -0.029 0.000 1.382 96 I CB -1.403 36.574 38.000 -0.038 0.000 1.060 96 I HN 0.160 nan 8.210 nan 0.000 0.418 97 E N -0.302 119.797 120.200 -0.168 0.000 2.152 97 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 97 E C 2.086 178.618 176.600 -0.113 0.000 0.983 97 E CA 0.813 57.077 56.400 -0.225 0.000 0.818 97 E CB -0.119 29.557 29.700 -0.040 0.000 0.758 97 E HN 0.650 nan 8.360 nan 0.000 0.467 98 H N 0.168 119.323 119.070 0.141 0.000 2.357 98 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 98 H C 2.175 177.559 175.328 0.093 0.000 1.082 98 H CA 0.954 57.122 56.048 0.200 0.000 1.342 98 H CB 0.107 30.004 29.762 0.225 0.000 1.389 98 H HN 0.049 nan 8.280 nan 0.000 0.511 99 L N 0.807 122.147 121.223 0.194 0.000 2.012 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 99 L C 1.883 178.763 176.870 0.017 0.000 1.073 99 L CA 1.486 56.385 54.840 0.099 0.000 0.748 99 L CB -0.566 41.385 42.059 -0.180 0.000 0.891 99 L HN 0.251 nan 8.230 nan 0.000 0.431 100 L N -0.334 120.769 121.223 -0.201 0.000 2.046 100 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 100 L C 2.387 179.230 176.870 -0.044 0.000 1.077 100 L CA 1.428 56.115 54.840 -0.256 0.000 0.747 100 L CB -0.826 40.799 42.059 -0.724 0.000 0.896 100 L HN 0.428 nan 8.230 nan 0.000 0.432 101 N N -0.447 118.193 118.700 -0.101 0.000 2.216 101 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 101 N C 1.701 177.216 175.510 0.008 0.000 1.017 101 N CA 0.872 53.854 53.050 -0.113 0.000 0.861 101 N CB 0.017 38.188 38.487 -0.528 0.000 0.986 101 N HN 0.354 nan 8.380 nan 0.000 0.428 102 E N 0.380 120.626 120.200 0.077 0.000 2.110 102 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 102 E C 1.018 177.582 176.600 -0.061 0.000 0.988 102 E CA 0.861 57.283 56.400 0.038 0.000 0.804 102 E CB -0.224 29.527 29.700 0.084 0.000 0.745 102 E HN 0.369 nan 8.360 nan 0.000 0.458 103 F N 0.620 120.562 119.950 -0.014 0.000 2.732 103 F HA 0.146 4.673 4.527 -0.000 0.000 0.303 103 F C 0.621 176.430 175.800 0.014 0.000 1.110 103 F CA -0.091 57.908 58.000 -0.002 0.000 1.355 103 F CB 0.301 39.293 39.000 -0.013 0.000 1.081 103 F HN -0.263 nan 8.300 nan 0.000 0.565 104 K N 0.354 120.838 120.400 0.141 0.000 3.035 104 K HA -0.190 4.130 4.320 -0.000 0.000 0.262 104 K C -0.189 176.493 176.600 0.137 0.000 1.024 104 K CA 0.363 56.713 56.287 0.105 0.000 0.748 104 K CB -2.001 30.539 32.500 0.066 0.000 1.247 104 K HN 0.232 nan 8.250 nan 0.000 0.482 105 V N 0.922 120.942 119.914 0.177 0.000 2.509 105 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 105 V C -1.938 174.305 176.094 0.249 0.000 1.047 105 V CA -1.801 60.619 62.300 0.201 0.000 0.952 105 V CB 1.079 33.036 31.823 0.224 0.000 0.988 105 V HN 0.064 nan 8.190 nan 0.000 0.469 106 P HA 0.353 nan 4.420 nan 0.000 0.271 106 P C -1.640 175.843 177.300 0.305 0.000 1.216 106 P CA 0.422 63.624 63.100 0.172 0.000 0.776 106 P CB 0.133 31.886 31.700 0.088 0.000 0.881 107 Y N 1.398 121.730 120.300 0.054 0.000 2.677 107 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 107 Y C -2.248 173.668 175.900 0.027 0.000 1.196 107 Y CA -1.483 56.658 58.100 0.069 0.000 1.059 107 Y CB 0.975 39.481 38.460 0.077 0.000 1.315 107 Y HN 0.403 nan 8.280 nan 0.000 0.455 108 L N 2.843 124.133 121.223 0.111 0.000 2.376 108 L HA 0.818 5.158 4.340 -0.000 0.000 0.258 108 L C -1.919 175.025 176.870 0.123 0.000 1.013 108 L CA -1.191 53.644 54.840 -0.009 0.000 0.822 108 L CB 2.489 44.543 42.059 -0.009 0.000 1.388 108 L HN 0.826 nan 8.230 nan 0.000 0.413 109 I N 2.789 123.414 120.570 0.092 0.000 2.404 109 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 109 I C -0.503 175.682 176.117 0.114 0.000 0.992 109 I CA -0.932 60.431 61.300 0.105 0.000 1.149 109 I CB 2.028 40.083 38.000 0.091 0.000 1.315 109 I HN 0.282 nan 8.210 nan 0.000 0.446 110 V N 6.066 126.041 119.914 0.102 0.000 2.304 110 V HA 0.750 4.870 4.120 -0.000 0.000 0.262 110 V C 0.619 176.803 176.094 0.151 0.000 1.061 110 V CA 0.196 62.581 62.300 0.142 0.000 0.872 110 V CB -0.342 31.587 31.823 0.176 0.000 1.077 110 V HN 1.101 nan 8.190 nan 0.000 0.480 111 G N 4.180 113.070 108.800 0.151 0.000 2.339 111 G HA2 0.120 4.080 3.960 -0.000 0.000 0.275 111 G HA3 0.120 4.080 3.960 -0.000 0.000 0.275 111 G C -1.120 173.863 174.900 0.139 0.000 1.323 111 G CA -0.831 44.345 45.100 0.127 0.000 0.927 111 G HN 0.571 nan 8.290 nan 0.000 0.486 112 K N 0.494 120.934 120.400 0.067 0.000 2.227 112 K HA 0.574 4.894 4.320 -0.000 0.000 0.280 112 K C 0.130 176.629 176.600 -0.169 0.000 1.041 112 K CA -0.046 56.227 56.287 -0.023 0.000 0.905 112 K CB 1.153 33.653 32.500 0.000 0.000 1.068 112 K HN 0.580 nan 8.250 nan 0.000 0.470 113 S N 4.693 120.090 115.700 -0.506 0.000 2.481 113 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 113 S C 0.680 175.160 174.600 -0.200 0.000 1.247 113 S CA -0.471 57.506 58.200 -0.372 0.000 1.053 113 S CB 0.113 62.976 63.200 -0.563 0.000 0.925 113 S HN 0.696 nan 8.310 nan 0.000 0.491 114 L N 4.534 125.702 121.223 -0.091 0.000 2.781 114 L HA 0.316 4.656 4.340 -0.000 0.000 0.245 114 L C 1.489 178.326 176.870 -0.055 0.000 1.118 114 L CA -0.126 54.676 54.840 -0.063 0.000 0.918 114 L CB -0.032 42.003 42.059 -0.040 0.000 1.246 114 L HN 0.519 nan 8.230 nan 0.000 0.526 115 N N -0.772 117.911 118.700 -0.028 0.000 2.545 115 N HA 0.093 4.833 4.740 -0.000 0.000 0.190 115 N C -0.372 175.010 175.510 -0.214 0.000 1.043 115 N CA 0.564 53.560 53.050 -0.091 0.000 0.879 115 N CB 0.705 39.170 38.487 -0.036 0.000 1.210 115 N HN 0.074 nan 8.380 nan 0.000 0.437 116 Y N 2.107 122.408 120.300 0.001 0.000 2.350 116 Y HA 0.227 4.777 4.550 -0.000 0.000 0.338 116 Y C 0.272 176.163 175.900 -0.015 0.000 0.961 116 Y CA -1.248 56.862 58.100 0.017 0.000 1.100 116 Y CB 1.261 39.753 38.460 0.053 0.000 1.179 116 Y HN -0.012 nan 8.280 nan 0.000 0.454 117 E N 2.398 122.658 120.200 0.100 0.000 2.391 117 E HA 0.076 4.426 4.350 -0.000 0.000 0.255 117 E C 0.392 177.034 176.600 0.070 0.000 1.187 117 E CA 0.037 56.471 56.400 0.056 0.000 0.941 117 E CB 0.505 30.225 29.700 0.033 0.000 1.010 117 E HN 0.769 nan 8.360 nan 0.000 0.458 118 N N 0.240 118.969 118.700 0.048 0.000 2.828 118 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 118 N C -1.003 174.507 175.510 0.001 0.000 1.044 118 N CA 0.826 53.895 53.050 0.032 0.000 0.851 118 N CB -1.265 37.239 38.487 0.028 0.000 1.136 118 N HN 0.483 nan 8.380 nan 0.000 0.572 119 I N 2.171 122.740 120.570 -0.002 0.000 2.331 119 I HA 0.351 4.520 4.170 -0.000 0.000 0.292 119 I C 1.330 177.450 176.117 0.005 0.000 0.998 119 I CA -1.082 60.156 61.300 -0.104 0.000 1.267 119 I CB 0.921 38.825 38.000 -0.160 0.000 1.386 119 I HN 0.078 nan 8.210 nan 0.000 0.476 120 I N 7.596 128.131 120.570 -0.058 0.000 2.710 120 I HA -0.000 4.170 4.170 -0.000 0.000 0.286 120 I C 0.334 176.505 176.117 0.090 0.000 1.181 120 I CA 0.436 61.737 61.300 0.002 0.000 1.430 120 I CB 0.083 38.041 38.000 -0.070 0.000 1.367 120 I HN 0.572 nan 8.210 nan 0.000 0.577 121 H N 5.257 124.300 119.070 -0.046 0.000 2.974 121 H HA 0.573 5.129 4.556 -0.000 0.000 0.366 121 H C -1.592 173.737 175.328 0.000 0.000 1.155 121 H CA -1.202 54.835 56.048 -0.018 0.000 1.186 121 H CB 1.449 31.208 29.762 -0.005 0.000 1.799 121 H HN 0.292 nan 8.280 nan 0.000 0.541 122 I N 2.633 123.221 120.570 0.030 0.000 2.433 122 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 122 I C -0.244 175.923 176.117 0.084 0.000 1.001 122 I CA 0.332 61.635 61.300 0.005 0.000 1.119 122 I CB 1.637 39.647 38.000 0.017 0.000 1.289 122 I HN 0.720 nan 8.210 nan 0.000 0.438 123 D N 3.670 124.116 120.400 0.076 0.000 2.713 123 D HA 0.388 5.028 4.640 -0.000 0.000 0.306 123 D C -1.435 174.921 176.300 0.093 0.000 1.299 123 D CA -0.528 53.540 54.000 0.113 0.000 0.823 123 D CB 1.394 42.283 40.800 0.148 0.000 1.353 123 D HN 0.337 nan 8.370 nan 0.000 0.447 124 N N 0.165 118.923 118.700 0.098 0.000 2.483 124 N HA 0.236 4.975 4.740 -0.000 0.000 0.285 124 N C -1.110 174.450 175.510 0.083 0.000 1.210 124 N CA -0.403 52.701 53.050 0.091 0.000 0.931 124 N CB 1.030 39.580 38.487 0.104 0.000 1.220 124 N HN 0.382 nan 8.380 nan 0.000 0.542 125 D N 0.680 121.127 120.400 0.080 0.000 2.494 125 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 125 D C 0.439 176.794 176.300 0.091 0.000 1.153 125 D CA -0.198 53.847 54.000 0.074 0.000 0.954 125 D CB -0.357 40.480 40.800 0.061 0.000 1.034 125 D HN 0.251 nan 8.370 nan 0.000 0.518 126 N N 2.938 121.685 118.700 0.078 0.000 2.289 126 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 126 N C 1.752 177.318 175.510 0.094 0.000 1.016 126 N CA 0.572 53.666 53.050 0.074 0.000 0.872 126 N CB 0.382 38.870 38.487 0.002 0.000 0.973 126 N HN 0.560 nan 8.380 nan 0.000 0.433 127 I N 0.665 121.282 120.570 0.078 0.000 2.202 127 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 127 I C 2.019 178.226 176.117 0.149 0.000 1.091 127 I CA 1.259 62.614 61.300 0.090 0.000 1.368 127 I CB -0.251 37.779 38.000 0.050 0.000 1.058 127 I HN -0.012 nan 8.210 nan 0.000 0.410 128 D N 0.878 121.350 120.400 0.120 0.000 2.183 128 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 128 D C 2.141 178.574 176.300 0.223 0.000 0.969 128 D CA 1.197 55.283 54.000 0.144 0.000 0.842 128 D CB 0.147 40.989 40.800 0.070 0.000 0.957 128 D HN 0.273 nan 8.370 nan 0.000 0.484 129 A N 0.341 123.294 122.820 0.221 0.000 1.933 129 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 129 A C 2.307 180.118 177.584 0.379 0.000 1.175 129 A CA 1.968 54.168 52.037 0.271 0.000 0.628 129 A CB -0.844 18.343 19.000 0.312 0.000 0.814 129 A HN 0.304 nan 8.150 nan 0.000 0.444 130 A N -1.900 121.199 122.820 0.466 0.000 1.930 130 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 130 A C 2.087 179.892 177.584 0.369 0.000 1.176 130 A CA 1.365 53.740 52.037 0.563 0.000 0.632 130 A CB -0.723 18.564 19.000 0.477 0.000 0.819 130 A HN 0.646 nan 8.150 nan 0.000 0.445 131 Y N 0.570 120.983 120.300 0.188 0.000 2.165 131 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 131 Y C 2.566 178.475 175.900 0.015 0.000 1.155 131 Y CA 2.306 60.482 58.100 0.127 0.000 1.164 131 Y CB -0.024 38.512 38.460 0.127 0.000 0.978 131 Y HN 0.297 nan 8.280 nan 0.000 0.513 132 Q N -0.465 119.462 119.800 0.211 0.000 2.167 132 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 132 Q C 2.301 178.304 176.000 0.005 0.000 0.970 132 Q CA 1.239 57.094 55.803 0.087 0.000 0.855 132 Q CB -0.595 28.217 28.738 0.123 0.000 0.911 132 Q HN 0.510 nan 8.270 nan 0.000 0.438 133 L N 0.607 121.849 121.223 0.032 0.000 2.072 133 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 133 L C 1.999 178.900 176.870 0.052 0.000 1.079 133 L CA 1.852 56.706 54.840 0.024 0.000 0.752 133 L CB -0.847 41.166 42.059 -0.076 0.000 0.906 133 L HN 0.081 nan 8.230 nan 0.000 0.436 134 T N -0.832 113.715 114.554 -0.012 0.000 2.777 134 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 134 T C 1.724 176.150 174.700 -0.457 0.000 1.040 134 T CA 1.637 63.693 62.100 -0.075 0.000 1.141 134 T CB -0.213 68.660 68.868 0.007 0.000 0.868 134 T HN 0.507 nan 8.240 nan 0.000 0.444 135 Q N -0.194 119.060 119.800 -0.911 0.000 2.061 135 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 135 Q C 2.183 178.094 176.000 -0.148 0.000 0.984 135 Q CA 1.540 56.776 55.803 -0.945 0.000 0.846 135 Q CB -0.359 27.962 28.738 -0.694 0.000 0.902 135 Q HN 0.664 nan 8.270 nan 0.000 0.421 136 Y N 0.867 121.089 120.300 -0.131 0.000 2.165 136 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 136 Y C 1.716 177.678 175.900 0.103 0.000 1.155 136 Y CA 1.756 59.866 58.100 0.016 0.000 1.164 136 Y CB -0.259 38.196 38.460 -0.007 0.000 0.978 136 Y HN 0.133 nan 8.280 nan 0.000 0.513 137 L N -1.252 119.972 121.223 0.003 0.000 2.093 137 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 137 L C 2.266 179.219 176.870 0.140 0.000 1.085 137 L CA 1.538 56.402 54.840 0.040 0.000 0.755 137 L CB -0.816 41.309 42.059 0.110 0.000 0.904 137 L HN 0.290 nan 8.230 nan 0.000 0.435 138 Y N 0.048 120.359 120.300 0.019 0.000 2.224 138 Y HA -0.315 4.235 4.550 -0.000 0.000 0.289 138 Y C 2.771 178.703 175.900 0.052 0.000 1.146 138 Y CA 1.899 60.051 58.100 0.086 0.000 1.182 138 Y CB -0.211 38.364 38.460 0.191 0.000 0.983 138 Y HN 0.186 nan 8.280 nan 0.000 0.524 139 H N -0.138 118.955 119.070 0.039 0.000 2.491 139 H HA -0.053 4.503 4.556 -0.000 0.000 0.290 139 H C 1.684 176.900 175.328 -0.186 0.000 1.050 139 H CA 1.680 57.697 56.048 -0.052 0.000 1.309 139 H CB -0.260 29.497 29.762 -0.009 0.000 1.392 139 H HN 0.412 nan 8.280 nan 0.000 0.554 140 L N -1.661 119.392 121.223 -0.283 0.000 2.492 140 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 140 L C 1.635 178.256 176.870 -0.415 0.000 1.132 140 L CA 0.759 55.381 54.840 -0.365 0.000 0.850 140 L CB 0.264 42.131 42.059 -0.320 0.000 0.966 140 L HN 0.597 nan 8.230 nan 0.000 0.454 141 G N -1.759 106.791 108.800 -0.417 0.000 2.205 141 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.180 141 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.180 141 G C 0.109 174.756 174.900 -0.422 0.000 1.004 141 G CA -0.682 44.156 45.100 -0.436 0.000 0.670 141 G HN 0.285 nan 8.290 nan 0.000 0.496 142 H N 0.491 119.448 119.070 -0.187 0.000 2.683 142 H HA 0.464 5.020 4.556 -0.000 0.000 0.339 142 H C 1.164 176.434 175.328 -0.097 0.000 1.081 142 H CA 0.230 56.225 56.048 -0.087 0.000 1.432 142 H CB 1.162 30.926 29.762 0.002 0.000 1.462 142 H HN 0.140 nan 8.280 nan 0.000 0.557 143 R N 1.096 121.604 120.500 0.012 0.000 2.568 143 R HA 0.054 4.394 4.340 -0.000 0.000 0.254 143 R C -0.213 175.931 176.300 -0.259 0.000 0.925 143 R CA 0.097 56.117 56.100 -0.133 0.000 1.025 143 R CB 0.769 30.876 30.300 -0.323 0.000 1.428 143 R HN 0.583 nan 8.270 nan 0.000 0.573 144 H N 0.944 120.123 119.070 0.182 0.000 2.632 144 H HA 0.417 4.973 4.556 -0.000 0.000 0.258 144 H C -0.218 175.227 175.328 0.193 0.000 1.278 144 H CA -0.340 55.810 56.048 0.170 0.000 1.352 144 H CB 0.524 30.360 29.762 0.122 0.000 1.418 144 H HN -0.070 nan 8.280 nan 0.000 0.513 145 I N 3.135 123.900 120.570 0.326 0.000 2.359 145 I HA 0.134 4.304 4.170 -0.000 0.000 0.294 145 I C -0.197 176.151 176.117 0.386 0.000 0.987 145 I CA -0.905 60.597 61.300 0.336 0.000 1.225 145 I CB 1.942 40.215 38.000 0.455 0.000 1.366 145 I HN 0.164 nan 8.210 nan 0.000 0.466 146 L N 7.055 128.411 121.223 0.221 0.000 2.313 146 L HA 0.517 4.857 4.340 -0.000 0.000 0.283 146 L C -1.401 175.457 176.870 -0.019 0.000 1.013 146 L CA -0.120 54.827 54.840 0.177 0.000 0.816 146 L CB 1.247 43.425 42.059 0.199 0.000 1.236 146 L HN 0.408 nan 8.230 nan 0.000 0.419 147 F N 5.930 125.689 119.950 -0.319 0.000 2.388 147 F HA 0.537 5.064 4.527 0.000 0.000 0.358 147 F C -0.924 174.735 175.800 -0.234 0.000 1.122 147 F CA -0.543 57.160 58.000 -0.496 0.000 1.056 147 F CB 0.874 39.260 39.000 -1.023 0.000 1.155 147 F HN 0.338 nan 8.300 nan 0.000 0.461 148 L N 6.245 127.170 121.223 -0.497 0.000 2.264 148 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 148 L C -0.314 176.321 176.870 -0.390 0.000 1.044 148 L CA -0.431 54.205 54.840 -0.339 0.000 0.807 148 L CB 1.457 43.362 42.059 -0.257 0.000 1.192 148 L HN 0.593 nan 8.230 nan 0.000 0.425 149 Q N 3.835 123.545 119.800 -0.149 0.000 2.293 149 Q HA 0.225 4.565 4.340 -0.000 0.000 0.261 149 Q C -0.511 175.446 176.000 -0.072 0.000 0.960 149 Q CA -0.711 55.071 55.803 -0.035 0.000 0.882 149 Q CB 1.729 30.538 28.738 0.117 0.000 1.275 149 Q HN 0.626 nan 8.270 nan 0.000 0.445 150 E N 1.885 122.045 120.200 -0.067 0.000 2.390 150 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 150 E C -0.509 176.068 176.600 -0.039 0.000 1.076 150 E CA -0.361 56.003 56.400 -0.061 0.000 0.905 150 E CB 1.154 30.817 29.700 -0.061 0.000 0.984 150 E HN 0.331 nan 8.360 nan 0.000 0.427 151 S N 0.923 116.595 115.700 -0.046 0.000 2.596 151 S HA 0.537 5.007 4.470 -0.000 0.000 0.260 151 S C 0.179 174.750 174.600 -0.048 0.000 1.336 151 S CA 0.662 58.824 58.200 -0.064 0.000 0.993 151 S CB 0.119 63.281 63.200 -0.064 0.000 0.923 151 S HN 1.005 nan 8.310 nan 0.000 0.567 152 G N 1.568 110.253 108.800 -0.192 0.000 2.587 152 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.686 152 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.686 152 G C -0.544 174.098 174.900 -0.430 0.000 1.236 152 G CA -0.573 44.368 45.100 -0.264 0.000 0.820 152 G HN 0.809 nan 8.290 nan 0.000 0.645 153 H N 0.038 118.955 119.070 -0.256 0.000 2.507 153 H HA 0.224 4.780 4.556 -0.000 0.000 0.294 153 H C 0.350 175.531 175.328 -0.246 0.000 1.064 153 H CA -0.167 55.755 56.048 -0.210 0.000 1.138 153 H CB -0.065 29.575 29.762 -0.204 0.000 1.515 153 H HN 0.444 nan 8.280 nan 0.000 0.547 154 Y N 0.776 121.111 120.300 0.057 0.000 2.610 154 Y HA 0.057 4.607 4.550 -0.000 0.000 0.332 154 Y C 1.788 177.716 175.900 0.047 0.000 1.201 154 Y CA 0.145 58.285 58.100 0.067 0.000 1.465 154 Y CB 0.803 39.284 38.460 0.036 0.000 1.283 154 Y HN 0.190 nan 8.280 nan 0.000 0.563 155 A N 2.903 125.831 122.820 0.181 0.000 1.917 155 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 155 A C 2.286 179.911 177.584 0.067 0.000 1.182 155 A CA 2.047 54.142 52.037 0.097 0.000 0.633 155 A CB -1.078 17.968 19.000 0.077 0.000 0.819 155 A HN 0.759 nan 8.150 nan 0.000 0.448 156 V N -0.183 119.771 119.914 0.068 0.000 2.332 156 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 156 V C 2.488 178.554 176.094 -0.046 0.000 1.055 156 V CA 3.162 65.455 62.300 -0.013 0.000 1.038 156 V CB -0.947 30.832 31.823 -0.073 0.000 0.651 156 V HN 0.640 nan 8.190 nan 0.000 0.450 157 T N -0.108 114.445 114.554 -0.002 0.000 2.777 157 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 157 T C 1.782 176.493 174.700 0.019 0.000 1.040 157 T CA 1.569 63.667 62.100 -0.003 0.000 1.141 157 T CB -0.275 68.618 68.868 0.042 0.000 0.868 157 T HN 0.594 nan 8.240 nan 0.000 0.444 158 E N 1.353 121.571 120.200 0.031 0.000 2.077 158 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 158 E C 1.996 178.592 176.600 -0.006 0.000 0.989 158 E CA 1.042 57.455 56.400 0.020 0.000 0.800 158 E CB -0.306 29.412 29.700 0.031 0.000 0.746 158 E HN 0.454 nan 8.360 nan 0.000 0.452 159 D N 0.589 120.984 120.400 -0.008 0.000 2.117 159 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 159 D C 2.059 178.342 176.300 -0.029 0.000 0.987 159 D CA 0.915 54.909 54.000 -0.011 0.000 0.829 159 D CB -0.179 40.621 40.800 -0.001 0.000 0.961 159 D HN 0.106 nan 8.370 nan 0.000 0.460 160 R N 0.383 120.837 120.500 -0.077 0.000 2.092 160 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 160 R C 2.436 178.612 176.300 -0.206 0.000 1.119 160 R CA 1.317 57.355 56.100 -0.102 0.000 0.970 160 R CB -0.204 29.907 30.300 -0.315 0.000 0.864 160 R HN 0.204 nan 8.270 nan 0.000 0.440 161 S N 0.322 115.858 115.700 -0.272 0.000 2.383 161 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 161 S C 2.131 176.595 174.600 -0.227 0.000 1.026 161 S CA 1.030 58.902 58.200 -0.547 0.000 0.981 161 S CB -0.454 62.617 63.200 -0.214 0.000 0.818 161 S HN 0.036 nan 8.310 nan 0.000 0.472 162 V N 2.454 122.315 119.914 -0.089 0.000 2.295 162 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 162 V C 2.923 179.036 176.094 0.033 0.000 1.049 162 V CA 1.898 64.187 62.300 -0.018 0.000 1.024 162 V CB -1.638 30.184 31.823 -0.001 0.000 0.648 162 V HN 0.652 nan 8.190 nan 0.000 0.447 163 G N -0.864 107.979 108.800 0.073 0.000 2.422 163 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 163 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 163 G C 1.548 176.589 174.900 0.235 0.000 1.146 163 G CA 1.000 46.220 45.100 0.199 0.000 0.769 163 G HN 0.496 nan 8.290 nan 0.000 0.547 164 F N 1.651 121.577 119.950 -0.041 0.000 2.102 164 F HA 0.021 4.548 4.527 0.000 0.000 0.298 164 F C 2.605 178.404 175.800 -0.002 0.000 1.105 164 F CA 1.821 59.787 58.000 -0.057 0.000 1.239 164 F CB -0.154 38.623 39.000 -0.373 0.000 0.991 164 F HN 0.048 nan 8.300 nan 0.000 0.474 165 K N -0.136 120.172 120.400 -0.153 0.000 2.097 165 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 165 K C 2.099 178.617 176.600 -0.137 0.000 1.050 165 K CA 1.655 57.814 56.287 -0.214 0.000 0.938 165 K CB -0.283 32.186 32.500 -0.052 0.000 0.718 165 K HN 0.474 nan 8.250 nan 0.000 0.442 166 Q N -0.413 119.386 119.800 -0.001 0.000 2.079 166 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 166 Q C 1.924 177.979 176.000 0.091 0.000 0.974 166 Q CA 1.530 57.380 55.803 0.079 0.000 0.840 166 Q CB -0.210 28.636 28.738 0.181 0.000 0.898 166 Q HN 0.355 nan 8.270 nan 0.000 0.430 167 Y N 0.576 120.845 120.300 -0.051 0.000 2.200 167 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 167 Y C 2.283 177.984 175.900 -0.333 0.000 1.137 167 Y CA 1.118 59.013 58.100 -0.343 0.000 1.163 167 Y CB -0.348 37.707 38.460 -0.674 0.000 0.988 167 Y HN 0.133 nan 8.280 nan 0.000 0.518 168 C N 0.430 119.525 119.300 -0.341 0.000 2.422 168 C HA -0.177 4.283 4.460 -0.000 0.000 0.279 168 C C 2.353 177.165 174.990 -0.298 0.000 1.305 168 C CA 1.256 60.059 59.018 -0.359 0.000 1.757 168 C CB -0.955 26.520 27.740 -0.442 0.000 1.962 168 C HN 0.589 nan 8.230 nan 0.000 0.499 169 D N 0.680 120.936 120.400 -0.240 0.000 2.183 169 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 169 D C 1.540 177.723 176.300 -0.194 0.000 0.969 169 D CA 1.132 55.032 54.000 -0.167 0.000 0.842 169 D CB -0.398 40.341 40.800 -0.101 0.000 0.957 169 D HN 0.518 nan 8.370 nan 0.000 0.484 170 D N 0.085 120.320 120.400 -0.275 0.000 2.234 170 D HA -0.080 4.559 4.640 -0.000 0.000 0.205 170 D C 1.985 178.059 176.300 -0.377 0.000 0.962 170 D CA 0.505 54.334 54.000 -0.285 0.000 0.855 170 D CB 0.407 41.047 40.800 -0.266 0.000 0.951 170 D HN 0.227 nan 8.370 nan 0.000 0.500 171 V N -2.738 116.857 119.914 -0.532 0.000 3.483 171 V HA 0.245 4.365 4.120 -0.000 0.000 0.301 171 V C 0.216 176.162 176.094 -0.247 0.000 1.389 171 V CA -0.513 61.502 62.300 -0.475 0.000 1.101 171 V CB -0.133 31.166 31.823 -0.873 0.000 0.971 171 V HN -0.148 nan 8.190 nan 0.000 0.434 172 K N 1.713 121.991 120.400 -0.204 0.000 3.257 172 K HA -0.187 4.133 4.320 -0.000 0.000 0.270 172 K C -0.063 176.497 176.600 -0.065 0.000 0.984 172 K CA 1.261 57.482 56.287 -0.111 0.000 0.739 172 K CB -1.881 30.576 32.500 -0.071 0.000 1.351 172 K HN 0.959 nan 8.250 nan 0.000 0.463 173 I N -3.925 116.598 120.570 -0.078 0.000 3.237 173 I HA 0.440 4.610 4.170 -0.000 0.000 0.308 173 I C 0.605 176.723 176.117 0.001 0.000 1.093 173 I CA -1.208 60.083 61.300 -0.015 0.000 1.001 173 I CB 1.558 39.572 38.000 0.024 0.000 1.245 173 I HN -0.096 nan 8.210 nan 0.000 0.485 174 S N 1.630 117.373 115.700 0.071 0.000 2.560 174 S HA 0.093 4.563 4.470 -0.000 0.000 0.284 174 S C 0.122 174.786 174.600 0.107 0.000 1.327 174 S CA -0.214 58.059 58.200 0.122 0.000 1.055 174 S CB -0.124 63.212 63.200 0.227 0.000 0.868 174 S HN 0.804 nan 8.310 nan 0.000 0.506 175 N N 0.332 119.102 118.700 0.117 0.000 2.599 175 N HA 0.126 4.866 4.740 -0.000 0.000 0.309 175 N C -1.495 174.237 175.510 0.369 0.000 1.743 175 N CA -0.547 52.588 53.050 0.142 0.000 0.918 175 N CB 0.151 38.606 38.487 -0.053 0.000 1.339 175 N HN 0.287 nan 8.380 nan 0.000 0.493 176 D N 1.034 121.659 120.400 0.377 0.000 2.451 176 D HA -0.050 4.590 4.640 -0.000 0.000 0.254 176 D C -0.586 175.926 176.300 0.353 0.000 1.204 176 D CA 0.415 54.608 54.000 0.323 0.000 0.896 176 D CB 0.956 41.935 40.800 0.298 0.000 1.136 176 D HN 0.405 nan 8.370 nan 0.000 0.499 177 C N 4.289 123.745 119.300 0.261 0.000 2.344 177 C HA 0.476 4.936 4.460 -0.000 0.000 0.326 177 C C -0.611 174.438 174.990 0.099 0.000 1.201 177 C CA -0.392 58.755 59.018 0.215 0.000 1.410 177 C CB 0.057 27.927 27.740 0.216 0.000 2.070 177 C HN 0.352 nan 8.230 nan 0.000 0.445 178 V N 6.707 126.615 119.914 -0.010 0.000 2.604 178 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 178 V C -0.121 175.862 176.094 -0.186 0.000 1.043 178 V CA -0.540 61.652 62.300 -0.180 0.000 0.888 178 V CB 1.929 33.401 31.823 -0.584 0.000 0.995 178 V HN 0.672 nan 8.190 nan 0.000 0.429 179 V N 5.652 125.486 119.914 -0.135 0.000 2.461 179 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 179 V C -0.037 175.969 176.094 -0.146 0.000 1.047 179 V CA -0.376 61.861 62.300 -0.104 0.000 0.955 179 V CB 1.327 33.118 31.823 -0.053 0.000 0.988 179 V HN 0.538 nan 8.190 nan 0.000 0.471 180 I N 5.922 126.410 120.570 -0.136 0.000 2.312 180 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 180 I C 0.996 177.072 176.117 -0.069 0.000 1.008 180 I CA -0.390 60.840 61.300 -0.117 0.000 1.226 180 I CB 1.527 39.456 38.000 -0.119 0.000 1.371 180 I HN 0.615 nan 8.210 nan 0.000 0.468 181 K N 3.490 123.861 120.400 -0.048 0.000 2.211 181 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 181 K C 0.676 177.262 176.600 -0.022 0.000 1.052 181 K CA 0.591 56.858 56.287 -0.032 0.000 0.973 181 K CB 0.336 32.824 32.500 -0.020 0.000 0.766 181 K HN 0.786 nan 8.250 nan 0.000 0.466 182 S N -1.507 114.184 115.700 -0.015 0.000 2.672 182 S HA 0.231 4.701 4.470 -0.000 0.000 0.271 182 S C 0.621 175.221 174.600 -0.000 0.000 1.171 182 S CA -0.702 57.494 58.200 -0.008 0.000 0.817 182 S CB 0.846 64.046 63.200 -0.000 0.000 1.150 182 S HN -0.093 nan 8.310 nan 0.000 0.478 183 M N 1.791 121.392 119.600 0.001 0.000 2.117 183 M HA 0.066 4.546 4.480 -0.000 0.000 0.262 183 M C 1.371 177.684 176.300 0.021 0.000 1.065 183 M CA 2.083 57.386 55.300 0.005 0.000 1.114 183 M CB -1.636 30.962 32.600 -0.003 0.000 1.361 183 M HN 0.746 nan 8.290 nan 0.000 0.408 184 N N 0.714 119.427 118.700 0.022 0.000 2.069 184 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 184 N C 1.209 176.754 175.510 0.058 0.000 1.031 184 N CA 1.831 54.902 53.050 0.036 0.000 0.852 184 N CB -0.418 38.087 38.487 0.029 0.000 1.018 184 N HN 0.424 nan 8.380 nan 0.000 0.423 185 D N 0.181 120.611 120.400 0.051 0.000 2.178 185 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 185 D C 1.982 178.351 176.300 0.114 0.000 0.980 185 D CA 0.324 54.366 54.000 0.070 0.000 0.842 185 D CB -0.274 40.545 40.800 0.032 0.000 0.948 185 D HN 0.229 nan 8.370 nan 0.000 0.472 186 L N 0.442 121.718 121.223 0.088 0.000 1.994 186 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 186 L C 2.510 179.498 176.870 0.197 0.000 1.071 186 L CA 1.356 56.273 54.840 0.127 0.000 0.745 186 L CB -0.042 42.056 42.059 0.065 0.000 0.892 186 L HN -0.000 nan 8.230 nan 0.000 0.431 187 R N -0.224 120.359 120.500 0.139 0.000 2.083 187 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 187 R C 1.864 178.304 176.300 0.233 0.000 1.137 187 R CA 1.793 57.997 56.100 0.174 0.000 0.951 187 R CB -0.574 29.779 30.300 0.089 0.000 0.851 187 R HN 0.465 nan 8.270 nan 0.000 0.434 188 D N 0.399 120.905 120.400 0.177 0.000 2.123 188 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 188 D C 1.598 177.995 176.300 0.161 0.000 0.992 188 D CA 1.054 55.144 54.000 0.150 0.000 0.833 188 D CB -0.356 40.519 40.800 0.125 0.000 0.954 188 D HN 0.100 nan 8.370 nan 0.000 0.455 189 F N 0.941 120.929 119.950 0.063 0.000 2.333 189 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 189 F C 0.889 176.723 175.800 0.057 0.000 1.083 189 F CA 0.561 58.591 58.000 0.051 0.000 1.395 189 F CB 0.150 39.176 39.000 0.043 0.000 1.056 189 F HN -0.122 nan 8.300 nan 0.000 0.529 200 M N 2.667 122.226 119.600 -0.069 0.000 2.368 200 M HA 0.745 5.225 4.480 -0.000 0.000 0.311 200 M C -2.213 174.087 176.300 -0.001 0.000 1.168 200 M CA -1.695 53.576 55.300 -0.048 0.000 1.044 200 M CB 1.164 33.737 32.600 -0.044 0.000 1.506 200 M HN 0.516 nan 8.290 nan 0.000 0.475 201 P HA 0.114 nan 4.420 nan 0.000 0.272 201 P C -0.046 177.326 177.300 0.119 0.000 1.230 201 P CA -0.314 62.858 63.100 0.121 0.000 0.788 201 P CB 0.788 32.568 31.700 0.133 0.000 0.949 202 S N 0.083 115.892 115.700 0.182 0.000 2.501 202 S HA 0.158 4.628 4.470 -0.000 0.000 0.220 202 S C 0.704 175.360 174.600 0.094 0.000 0.997 202 S CA 0.027 58.346 58.200 0.199 0.000 0.919 202 S CB -0.096 63.319 63.200 0.358 0.000 0.778 202 S HN 0.431 nan 8.310 nan 0.000 0.523 203 V N 0.655 120.552 119.914 -0.029 0.000 2.969 203 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 203 V C -2.103 173.953 176.094 -0.063 0.000 1.192 203 V CA -1.173 61.021 62.300 -0.178 0.000 0.962 203 V CB 2.144 33.582 31.823 -0.642 0.000 1.045 203 V HN 0.418 nan 8.190 nan 0.000 0.428 204 I N 6.534 127.071 120.570 -0.054 0.000 2.436 204 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 204 I C -0.609 175.452 176.117 -0.094 0.000 1.010 204 I CA -0.530 60.748 61.300 -0.037 0.000 1.098 204 I CB 1.933 39.935 38.000 0.003 0.000 1.266 204 I HN 0.441 nan 8.210 nan 0.000 0.434 205 I N 5.136 125.611 120.570 -0.158 0.000 2.392 205 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 205 I C 0.260 176.132 176.117 -0.409 0.000 0.985 205 I CA -0.429 60.737 61.300 -0.222 0.000 1.221 205 I CB 1.977 39.880 38.000 -0.162 0.000 1.366 205 I HN 0.554 nan 8.210 nan 0.000 0.467 206 T N 0.187 114.568 114.554 -0.287 0.000 2.855 206 T HA 0.208 4.558 4.350 -0.000 0.000 0.281 206 T C 0.904 175.470 174.700 -0.223 0.000 1.007 206 T CA -0.603 61.309 62.100 -0.315 0.000 1.009 206 T CB 1.742 70.519 68.868 -0.153 0.000 0.983 206 T HN 0.672 nan 8.240 nan 0.000 0.455 207 S N 0.477 115.962 115.700 -0.358 0.000 2.474 207 S HA 0.043 4.513 4.470 -0.000 0.000 0.235 207 S C 0.244 174.799 174.600 -0.075 0.000 0.997 207 S CA 0.493 58.553 58.200 -0.232 0.000 0.949 207 S CB -0.408 62.669 63.200 -0.205 0.000 0.766 207 S HN 0.854 nan 8.310 nan 0.000 0.517 208 D N -0.750 119.634 120.400 -0.027 0.000 2.654 208 D HA 0.289 4.929 4.640 -0.000 0.000 0.231 208 D C 0.987 177.291 176.300 0.007 0.000 1.239 208 D CA -0.089 53.912 54.000 0.002 0.000 0.790 208 D CB 1.809 42.572 40.800 -0.062 0.000 1.480 208 D HN -0.005 nan 8.370 nan 0.000 0.442 209 V N 0.315 120.245 119.914 0.027 0.000 2.392 209 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 209 V C 1.956 178.052 176.094 0.003 0.000 1.059 209 V CA 1.224 63.535 62.300 0.019 0.000 1.051 209 V CB -0.772 31.075 31.823 0.040 0.000 0.658 209 V HN 0.539 nan 8.190 nan 0.000 0.455 210 M N -0.024 119.575 119.600 -0.003 0.000 2.200 210 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 210 M C 2.216 178.502 176.300 -0.023 0.000 1.066 210 M CA 1.658 56.952 55.300 -0.010 0.000 1.127 210 M CB -1.346 31.247 32.600 -0.011 0.000 1.379 210 M HN 0.532 nan 8.290 nan 0.000 0.420 211 L N 1.013 122.215 121.223 -0.036 0.000 2.093 211 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 211 L C 1.942 178.786 176.870 -0.043 0.000 1.085 211 L CA 1.838 56.649 54.840 -0.048 0.000 0.755 211 L CB -1.031 40.983 42.059 -0.075 0.000 0.904 211 L HN 0.296 nan 8.230 nan 0.000 0.435 212 N N -0.982 117.695 118.700 -0.038 0.000 2.120 212 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 212 N C 1.853 177.349 175.510 -0.024 0.000 1.024 212 N CA 1.863 54.893 53.050 -0.033 0.000 0.852 212 N CB -0.149 38.322 38.487 -0.028 0.000 1.003 212 N HN 0.347 nan 8.380 nan 0.000 0.424 213 M N 0.055 119.643 119.600 -0.020 0.000 2.108 213 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 213 M C 2.010 178.296 176.300 -0.022 0.000 1.066 213 M CA 1.577 56.864 55.300 -0.021 0.000 1.107 213 M CB -0.357 32.233 32.600 -0.016 0.000 1.356 213 M HN 0.318 nan 8.290 nan 0.000 0.406 214 Q N -0.054 119.734 119.800 -0.020 0.000 2.124 214 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 214 Q C 2.089 178.084 176.000 -0.007 0.000 0.977 214 Q CA 1.205 56.998 55.803 -0.017 0.000 0.850 214 Q CB -0.327 28.401 28.738 -0.017 0.000 0.901 214 Q HN 0.399 nan 8.270 nan 0.000 0.429 215 L N 0.711 121.933 121.223 -0.003 0.000 2.046 215 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 215 L C 1.931 178.816 176.870 0.025 0.000 1.077 215 L CA 1.559 56.410 54.840 0.018 0.000 0.747 215 L CB -0.347 41.718 42.059 0.009 0.000 0.896 215 L HN 0.166 nan 8.230 nan 0.000 0.432 216 L N -0.097 121.132 121.223 0.010 0.000 2.131 216 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 216 L C 2.494 179.380 176.870 0.026 0.000 1.092 216 L CA 1.397 56.248 54.840 0.018 0.000 0.759 216 L CB -1.004 41.049 42.059 -0.010 0.000 0.903 216 L HN 0.514 nan 8.230 nan 0.000 0.435 217 N N 0.703 119.401 118.700 -0.003 0.000 2.106 217 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 217 N C 1.777 177.294 175.510 0.011 0.000 1.029 217 N CA 1.620 54.665 53.050 -0.009 0.000 0.848 217 N CB 0.053 38.520 38.487 -0.033 0.000 1.007 217 N HN 0.118 nan 8.380 nan 0.000 0.423 218 V N 1.909 121.812 119.914 -0.019 0.000 2.358 218 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 218 V C 2.644 178.711 176.094 -0.046 0.000 1.047 218 V CA 1.108 63.350 62.300 -0.097 0.000 1.035 218 V CB -0.546 31.252 31.823 -0.043 0.000 0.658 218 V HN 0.261 nan 8.190 nan 0.000 0.452 219 L N -1.318 119.951 121.223 0.077 0.000 2.079 219 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 219 L C 2.477 179.435 176.870 0.145 0.000 1.081 219 L CA 1.978 56.901 54.840 0.137 0.000 0.752 219 L CB -0.661 41.468 42.059 0.116 0.000 0.896 219 L HN 0.391 nan 8.230 nan 0.000 0.433 220 Y N 0.856 121.153 120.300 -0.005 0.000 2.163 220 Y HA -0.293 4.257 4.550 -0.000 0.000 0.288 220 Y C 2.702 178.590 175.900 -0.020 0.000 1.136 220 Y CA 2.006 60.102 58.100 -0.007 0.000 1.147 220 Y CB -0.102 38.346 38.460 -0.020 0.000 0.987 220 Y HN 0.217 nan 8.280 nan 0.000 0.509 221 E N -0.771 119.468 120.200 0.064 0.000 2.085 221 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 221 E C 1.382 177.937 176.600 -0.076 0.000 0.994 221 E CA 1.664 58.014 56.400 -0.084 0.000 0.801 221 E CB -0.598 28.966 29.700 -0.227 0.000 0.743 221 E HN 0.727 nan 8.360 nan 0.000 0.453 222 Y N 0.309 120.602 120.300 -0.010 0.000 2.502 222 Y HA 0.081 4.631 4.550 -0.000 0.000 0.295 222 Y C 0.444 176.310 175.900 -0.056 0.000 1.193 222 Y CA -0.174 57.909 58.100 -0.028 0.000 1.295 222 Y CB 0.318 38.772 38.460 -0.010 0.000 1.059 222 Y HN 0.096 nan 8.280 nan 0.000 0.514 223 Q N 0.501 120.317 119.800 0.028 0.000 2.457 223 Q HA -0.230 4.110 4.340 -0.000 0.000 0.283 223 Q C -0.858 175.138 176.000 -0.006 0.000 1.234 223 Q CA 0.345 56.112 55.803 -0.060 0.000 0.877 223 Q CB -1.704 26.993 28.738 -0.069 0.000 1.250 223 Q HN 0.511 nan 8.270 nan 0.000 0.481 224 L N 1.074 122.324 121.223 0.045 0.000 2.259 224 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 224 L C 0.510 177.409 176.870 0.048 0.000 1.051 224 L CA -0.533 54.335 54.840 0.047 0.000 0.824 224 L CB 0.643 42.745 42.059 0.071 0.000 1.206 224 L HN 0.039 nan 8.230 nan 0.000 0.429 225 R N 3.468 123.987 120.500 0.031 0.000 2.594 225 R HA 0.475 4.815 4.340 -0.000 0.000 0.272 225 R C -0.793 175.535 176.300 0.046 0.000 1.074 225 R CA 0.215 56.340 56.100 0.040 0.000 1.105 225 R CB 0.465 30.780 30.300 0.025 0.000 1.008 225 R HN 0.489 nan 8.270 nan 0.000 0.472 226 I N 6.403 127.005 120.570 0.052 0.000 2.465 226 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 226 I C -1.550 174.591 176.117 0.039 0.000 1.014 226 I CA -2.034 59.294 61.300 0.046 0.000 1.093 226 I CB 2.633 40.660 38.000 0.046 0.000 1.267 226 I HN 0.650 nan 8.210 nan 0.000 0.431 227 P HA 0.120 nan 4.420 nan 0.000 0.261 227 P C 0.633 177.959 177.300 0.043 0.000 1.268 227 P CA 0.331 63.459 63.100 0.045 0.000 0.833 227 P CB 0.615 32.345 31.700 0.050 0.000 1.231 228 E N 1.131 121.350 120.200 0.032 0.000 2.033 228 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 228 E C 1.643 178.259 176.600 0.027 0.000 1.011 228 E CA 1.744 58.158 56.400 0.025 0.000 0.815 228 E CB -0.673 29.038 29.700 0.018 0.000 0.755 228 E HN 0.286 nan 8.360 nan 0.000 0.451 229 D N -0.906 119.511 120.400 0.029 0.000 2.240 229 D HA 0.165 4.805 4.640 -0.000 0.000 0.206 229 D C 0.682 177.005 176.300 0.039 0.000 0.963 229 D CA 0.442 54.459 54.000 0.027 0.000 0.863 229 D CB 0.825 41.638 40.800 0.022 0.000 0.973 229 D HN 0.125 nan 8.370 nan 0.000 0.501 230 I N -0.289 120.310 120.570 0.048 0.000 2.882 230 I HA 0.100 4.269 4.170 -0.000 0.000 0.298 230 I C -1.566 174.583 176.117 0.053 0.000 1.462 230 I CA -0.557 60.777 61.300 0.056 0.000 1.000 230 I CB 2.121 40.149 38.000 0.047 0.000 1.340 230 I HN -0.303 nan 8.210 nan 0.000 0.462 231 Q N 2.692 122.518 119.800 0.045 0.000 2.297 231 Q HA 0.709 5.049 4.340 -0.000 0.000 0.269 231 Q C -1.205 174.780 176.000 -0.025 0.000 1.051 231 Q CA -0.811 55.004 55.803 0.020 0.000 0.869 231 Q CB 2.457 31.218 28.738 0.039 0.000 1.346 231 Q HN 0.691 nan 8.270 nan 0.000 0.457 232 T N -2.551 111.989 114.554 -0.023 0.000 2.883 232 T HA 0.890 5.240 4.350 -0.000 0.000 0.301 232 T C -1.286 173.387 174.700 -0.044 0.000 1.158 232 T CA -0.844 61.233 62.100 -0.039 0.000 1.007 232 T CB 1.883 70.738 68.868 -0.021 0.000 1.186 232 T HN 0.730 nan 8.240 nan 0.000 0.499 233 A N 0.689 123.468 122.820 -0.069 0.000 2.604 233 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 233 A C -0.312 177.197 177.584 -0.126 0.000 1.067 233 A CA -0.572 51.412 52.037 -0.089 0.000 0.683 233 A CB 1.730 20.683 19.000 -0.080 0.000 1.281 233 A HN 1.248 nan 8.150 nan 0.000 0.407 234 T N -0.448 114.009 114.554 -0.161 0.000 2.647 234 T HA 0.772 5.122 4.350 -0.000 0.000 0.295 234 T C -1.683 172.873 174.700 -0.240 0.000 1.126 234 T CA -0.293 61.739 62.100 -0.113 0.000 1.040 234 T CB 0.624 69.475 68.868 -0.029 0.000 1.472 234 T HN 0.556 nan 8.240 nan 0.000 0.500 235 F N 1.986 121.909 119.950 -0.045 0.000 2.492 235 F HA 0.637 5.164 4.527 -0.000 0.000 0.327 235 F C 0.557 176.348 175.800 -0.015 0.000 1.079 235 F CA -0.561 57.427 58.000 -0.019 0.000 0.967 235 F CB 1.310 40.301 39.000 -0.015 0.000 1.169 235 F HN 0.753 nan 8.300 nan 0.000 0.472 236 N N 0.937 119.738 118.700 0.169 0.000 2.696 236 N HA -0.174 4.566 4.740 -0.000 0.000 0.271 236 N C -1.031 174.530 175.510 0.085 0.000 1.214 236 N CA 0.266 53.395 53.050 0.132 0.000 0.648 236 N CB -0.875 37.694 38.487 0.136 0.000 0.936 236 N HN 0.616 nan 8.380 nan 0.000 0.554 237 T N 1.916 116.504 114.554 0.057 0.000 2.928 237 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 237 T C 0.564 175.299 174.700 0.058 0.000 1.035 237 T CA 0.652 62.770 62.100 0.031 0.000 1.145 237 T CB 0.634 69.508 68.868 0.010 0.000 0.963 237 T HN 0.886 nan 8.240 nan 0.000 0.545 238 S N 1.806 117.537 115.700 0.052 0.000 2.683 238 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 238 S C 0.380 175.040 174.600 0.099 0.000 1.165 238 S CA -0.959 57.297 58.200 0.093 0.000 0.840 238 S CB 0.294 63.563 63.200 0.115 0.000 1.169 238 S HN 0.403 nan 8.310 nan 0.000 0.490 239 F N 1.314 121.269 119.950 0.007 0.000 2.120 239 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 239 F C 1.894 177.693 175.800 -0.002 0.000 1.095 239 F CA 1.906 59.907 58.000 0.000 0.000 1.249 239 F CB -0.404 38.596 39.000 -0.001 0.000 0.995 239 F HN 0.521 nan 8.300 nan 0.000 0.480 240 L N -0.453 120.862 121.223 0.154 0.000 2.191 240 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 240 L C 2.421 179.272 176.870 -0.031 0.000 1.103 240 L CA 1.735 56.613 54.840 0.064 0.000 0.769 240 L CB -1.489 40.623 42.059 0.089 0.000 0.908 240 L HN 0.336 nan 8.230 nan 0.000 0.438 241 T N -4.306 110.227 114.554 -0.035 0.000 2.976 241 T HA -0.016 4.334 4.350 -0.000 0.000 0.257 241 T C 1.690 176.330 174.700 -0.100 0.000 1.051 241 T CA 0.169 62.237 62.100 -0.053 0.000 1.141 241 T CB -0.046 68.804 68.868 -0.030 0.000 0.881 241 T HN 0.135 nan 8.240 nan 0.000 0.461 242 E N 2.196 122.312 120.200 -0.140 0.000 2.204 242 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 242 E C 1.027 177.472 176.600 -0.258 0.000 0.989 242 E CA 0.741 57.032 56.400 -0.182 0.000 0.824 242 E CB -0.198 29.385 29.700 -0.195 0.000 0.756 242 E HN 0.623 nan 8.360 nan 0.000 0.477 243 N N 0.275 118.757 118.700 -0.363 0.000 2.282 243 N HA 0.209 4.949 4.740 -0.000 0.000 0.240 243 N C 0.000 175.391 175.510 -0.199 0.000 1.182 243 N CA -0.013 52.821 53.050 -0.360 0.000 0.874 243 N CB 1.115 39.188 38.487 -0.690 0.000 1.126 243 N HN -0.033 nan 8.380 nan 0.000 0.516 244 A N 0.471 123.207 122.820 -0.140 0.000 2.292 244 A HA 0.412 4.732 4.320 -0.000 0.000 0.265 244 A C 0.403 177.940 177.584 -0.078 0.000 1.133 244 A CA 0.301 52.285 52.037 -0.088 0.000 0.807 244 A CB 0.235 19.197 19.000 -0.064 0.000 1.102 244 A HN 0.085 nan 8.150 nan 0.000 0.502 245 T N 2.928 117.442 114.554 -0.067 0.000 3.042 245 T HA 0.502 4.852 4.350 -0.000 0.000 0.356 245 T C -2.339 172.350 174.700 -0.019 0.000 1.233 245 T CA -0.671 61.395 62.100 -0.056 0.000 1.038 245 T CB 0.665 69.471 68.868 -0.103 0.000 1.089 245 T HN 0.618 nan 8.240 nan 0.000 0.531 246 P HA 0.378 nan 4.420 nan 0.000 0.301 246 P C -0.212 177.068 177.300 -0.034 0.000 1.309 246 P CA -0.663 62.427 63.100 -0.017 0.000 0.782 246 P CB 0.670 32.371 31.700 0.003 0.000 1.282 247 S N 0.138 115.812 115.700 -0.043 0.000 2.558 247 S HA 0.020 4.490 4.470 -0.000 0.000 0.293 247 S C 0.273 174.849 174.600 -0.040 0.000 1.292 247 S CA -0.373 57.792 58.200 -0.057 0.000 1.063 247 S CB -0.365 62.799 63.200 -0.061 0.000 0.831 247 S HN 0.315 nan 8.310 nan 0.000 0.499 248 Q N 2.075 121.846 119.800 -0.048 0.000 2.271 248 Q HA 0.333 4.673 4.340 -0.000 0.000 0.258 248 Q C -0.174 175.800 176.000 -0.044 0.000 0.936 248 Q CA -0.239 55.541 55.803 -0.039 0.000 0.909 248 Q CB 1.624 30.336 28.738 -0.044 0.000 1.253 248 Q HN 0.773 nan 8.270 nan 0.000 0.440 249 T N 2.463 116.999 114.554 -0.031 0.000 2.888 249 T HA 0.301 4.651 4.350 -0.000 0.000 0.301 249 T C 0.229 174.875 174.700 -0.090 0.000 1.001 249 T CA 0.138 62.213 62.100 -0.042 0.000 1.147 249 T CB 0.213 69.095 68.868 0.022 0.000 0.931 249 T HN 0.696 nan 8.240 nan 0.000 0.541 250 S N 1.540 117.166 115.700 -0.124 0.000 2.638 250 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 250 S C -0.938 173.552 174.600 -0.185 0.000 1.157 250 S CA -1.006 57.098 58.200 -0.160 0.000 0.826 250 S CB 1.069 64.212 63.200 -0.095 0.000 1.139 250 S HN 0.366 nan 8.310 nan 0.000 0.474 251 V N 2.691 122.470 119.914 -0.225 0.000 2.406 251 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 251 V C 0.027 176.105 176.094 -0.027 0.000 1.043 251 V CA -0.621 61.584 62.300 -0.158 0.000 0.915 251 V CB 0.795 32.487 31.823 -0.217 0.000 0.988 251 V HN 0.900 nan 8.190 nan 0.000 0.466 252 N N 4.963 123.656 118.700 -0.011 0.000 2.414 252 N HA 0.266 5.006 4.740 -0.000 0.000 0.256 252 N C 0.444 175.994 175.510 0.067 0.000 1.029 252 N CA -0.497 52.570 53.050 0.029 0.000 0.948 252 N CB 0.852 39.344 38.487 0.008 0.000 1.102 252 N HN 0.708 nan 8.380 nan 0.000 0.496 253 I N -0.722 119.913 120.570 0.108 0.000 3.928 253 I HA 0.297 4.467 4.170 -0.000 0.000 0.335 253 I C -0.367 175.830 176.117 0.132 0.000 1.325 253 I CA -0.446 60.934 61.300 0.133 0.000 1.107 253 I CB -0.376 37.725 38.000 0.168 0.000 1.014 253 I HN 0.296 nan 8.210 nan 0.000 0.400 254 N N 2.344 121.107 118.700 0.105 0.000 2.669 254 N HA -0.137 4.603 4.740 -0.000 0.000 0.266 254 N C -1.507 174.067 175.510 0.107 0.000 1.024 254 N CA 0.850 53.952 53.050 0.086 0.000 0.766 254 N CB -0.762 37.764 38.487 0.065 0.000 0.898 254 N HN 0.459 nan 8.380 nan 0.000 0.548 255 P HA -0.180 nan 4.420 nan 0.000 0.220 255 P C 1.063 178.376 177.300 0.021 0.000 1.148 255 P CA 1.425 64.592 63.100 0.113 0.000 0.803 255 P CB 0.143 31.919 31.700 0.125 0.000 0.782 256 D N 0.201 120.614 120.400 0.021 0.000 2.178 256 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 256 D C 1.854 178.186 176.300 0.054 0.000 0.974 256 D CA 0.844 54.849 54.000 0.009 0.000 0.841 256 D CB -1.264 39.528 40.800 -0.013 0.000 0.953 256 D HN 0.092 nan 8.370 nan 0.000 0.478 257 V N 0.803 120.754 119.914 0.062 0.000 2.591 257 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 257 V C 2.762 178.932 176.094 0.127 0.000 1.053 257 V CA 0.722 63.084 62.300 0.104 0.000 1.068 257 V CB -0.488 31.379 31.823 0.073 0.000 0.689 257 V HN 0.147 nan 8.190 nan 0.000 0.462 258 L N 0.549 121.832 121.223 0.101 0.000 2.093 258 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 258 L C 2.609 179.521 176.870 0.070 0.000 1.085 258 L CA 1.738 56.636 54.840 0.098 0.000 0.755 258 L CB -1.001 41.141 42.059 0.139 0.000 0.904 258 L HN 0.459 nan 8.230 nan 0.000 0.435 259 G N -0.587 108.244 108.800 0.052 0.000 2.404 259 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.215 259 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.215 259 G C 1.468 176.416 174.900 0.081 0.000 1.174 259 G CA 0.370 45.489 45.100 0.031 0.000 0.780 259 G HN 0.236 nan 8.290 nan 0.000 0.537 260 F N 2.201 122.132 119.950 -0.032 0.000 2.134 260 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 260 F C 2.879 178.662 175.800 -0.029 0.000 1.097 260 F CA 2.026 60.009 58.000 -0.029 0.000 1.264 260 F CB -0.448 38.539 39.000 -0.021 0.000 1.001 260 F HN 0.108 nan 8.300 nan 0.000 0.479 261 T N 0.155 114.752 114.554 0.071 0.000 2.777 261 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 261 T C 2.215 176.864 174.700 -0.084 0.000 1.040 261 T CA 1.249 63.332 62.100 -0.028 0.000 1.141 261 T CB -0.730 68.160 68.868 0.037 0.000 0.868 261 T HN 0.327 nan 8.240 nan 0.000 0.444 262 A N 1.328 124.121 122.820 -0.045 0.000 1.930 262 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 262 A C 2.585 180.107 177.584 -0.102 0.000 1.175 262 A CA 1.697 53.704 52.037 -0.051 0.000 0.627 262 A CB -1.248 17.748 19.000 -0.007 0.000 0.815 262 A HN 0.500 nan 8.150 nan 0.000 0.443 263 G N -0.078 108.640 108.800 -0.137 0.000 2.404 263 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 263 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 263 G C 1.438 176.179 174.900 -0.266 0.000 1.174 263 G CA 0.919 45.906 45.100 -0.188 0.000 0.780 263 G HN 0.514 nan 8.290 nan 0.000 0.537 264 N N 0.272 118.768 118.700 -0.339 0.000 2.244 264 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 264 N C 2.281 177.655 175.510 -0.228 0.000 1.016 264 N CA 1.370 54.220 53.050 -0.333 0.000 0.866 264 N CB -0.266 37.962 38.487 -0.431 0.000 0.980 264 N HN 0.215 nan 8.380 nan 0.000 0.430 265 T N 1.502 115.947 114.554 -0.183 0.000 2.857 265 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 265 T C 1.949 176.569 174.700 -0.132 0.000 1.048 265 T CA 0.229 62.249 62.100 -0.134 0.000 1.139 265 T CB 0.100 68.906 68.868 -0.102 0.000 0.874 265 T HN 0.216 nan 8.240 nan 0.000 0.455 266 I N 0.466 120.948 120.570 -0.146 0.000 2.546 266 I HA -0.024 4.146 4.170 -0.000 0.000 0.255 266 I C 1.835 177.828 176.117 -0.207 0.000 1.163 266 I CA 1.058 62.273 61.300 -0.141 0.000 1.457 266 I CB -0.012 37.916 38.000 -0.120 0.000 1.092 266 I HN 0.221 nan 8.210 nan 0.000 0.434 267 I N 0.633 121.027 120.570 -0.293 0.000 2.353 267 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 267 I C 1.892 177.888 176.117 -0.201 0.000 1.119 267 I CA 0.968 62.034 61.300 -0.391 0.000 1.417 267 I CB -0.521 37.188 38.000 -0.485 0.000 1.078 267 I HN 0.187 nan 8.210 nan 0.000 0.421 268 D N 0.701 121.007 120.400 -0.156 0.000 2.149 268 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 268 D C 2.331 178.588 176.300 -0.072 0.000 0.990 268 D CA 1.181 55.122 54.000 -0.098 0.000 0.839 268 D CB -0.235 40.511 40.800 -0.091 0.000 0.948 268 D HN 0.153 nan 8.370 nan 0.000 0.460 269 V N 0.832 120.698 119.914 -0.079 0.000 2.379 269 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 269 V C 2.596 178.669 176.094 -0.034 0.000 1.044 269 V CA 0.964 63.232 62.300 -0.053 0.000 1.036 269 V CB -0.414 31.375 31.823 -0.056 0.000 0.664 269 V HN 0.195 nan 8.190 nan 0.000 0.453 270 L N -0.842 120.355 121.223 -0.043 0.000 2.201 270 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 270 L C 1.631 178.517 176.870 0.027 0.000 1.105 270 L CA 1.040 55.881 54.840 0.001 0.000 0.775 270 L CB -0.308 41.758 42.059 0.012 0.000 0.913 270 L HN 0.266 nan 8.230 nan 0.000 0.440 271 R N -0.018 120.488 120.500 0.009 0.000 2.546 271 R HA 0.414 4.754 4.340 -0.000 0.000 0.266 271 R C 0.556 176.861 176.300 0.007 0.000 1.086 271 R CA 0.520 56.635 56.100 0.023 0.000 1.160 271 R CB 0.167 30.478 30.300 0.019 0.000 1.138 271 R HN 0.295 nan 8.270 nan 0.000 0.567 278 R N 1.613 122.087 120.500 -0.043 0.000 2.626 278 R HA 0.544 4.884 4.340 -0.000 0.000 0.274 278 R C -1.836 174.382 176.300 -0.138 0.000 1.031 278 R CA 0.049 56.105 56.100 -0.072 0.000 0.898 278 R CB 1.771 32.028 30.300 -0.072 0.000 1.222 278 R HN 0.967 nan 8.270 nan 0.000 0.455 279 E N 1.781 121.869 120.200 -0.187 0.000 2.246 279 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 279 E C -1.160 175.293 176.600 -0.244 0.000 0.880 279 E CA -0.958 55.203 56.400 -0.398 0.000 0.762 279 E CB 2.416 31.830 29.700 -0.476 0.000 1.180 279 E HN 0.267 nan 8.360 nan 0.000 0.416 280 K N 3.292 123.553 120.400 -0.231 0.000 2.324 280 K HA 0.503 4.823 4.320 -0.000 0.000 0.253 280 K C -0.812 175.745 176.600 -0.072 0.000 0.932 280 K CA -0.684 55.536 56.287 -0.111 0.000 0.799 280 K CB 2.019 34.475 32.500 -0.074 0.000 1.154 280 K HN 0.433 nan 8.250 nan 0.000 0.425 281 L N 3.628 124.833 121.223 -0.029 0.000 2.329 281 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 281 L C -0.618 176.268 176.870 0.026 0.000 1.014 281 L CA -1.209 53.635 54.840 0.008 0.000 0.814 281 L CB 1.285 43.353 42.059 0.014 0.000 1.257 281 L HN 0.414 nan 8.230 nan 0.000 0.424 282 I N 1.722 122.320 120.570 0.047 0.000 2.404 282 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 282 I C 0.648 176.801 176.117 0.060 0.000 0.992 282 I CA -0.254 61.079 61.300 0.056 0.000 1.149 282 I CB 1.854 39.899 38.000 0.075 0.000 1.315 282 I HN 0.674 nan 8.210 nan 0.000 0.446 283 S N 4.702 120.432 115.700 0.050 0.000 2.580 283 S HA 0.436 4.906 4.470 -0.000 0.000 0.266 283 S C 0.223 174.858 174.600 0.057 0.000 1.354 283 S CA -0.355 57.874 58.200 0.048 0.000 1.008 283 S CB 0.838 64.059 63.200 0.036 0.000 0.898 283 S HN 0.769 nan 8.310 nan 0.000 0.555 284 T N -0.754 113.833 114.554 0.056 0.000 2.903 284 T HA 0.714 5.064 4.350 -0.000 0.000 0.299 284 T C -1.407 173.310 174.700 0.029 0.000 1.093 284 T CA -0.883 61.251 62.100 0.057 0.000 1.002 284 T CB 1.654 70.574 68.868 0.088 0.000 1.127 284 T HN 0.653 nan 8.240 nan 0.000 0.488 285 Q N 1.022 120.825 119.800 0.006 0.000 2.421 285 Q HA 0.644 4.984 4.340 -0.000 0.000 0.280 285 Q C -0.825 175.132 176.000 -0.072 0.000 1.085 285 Q CA -0.635 55.151 55.803 -0.028 0.000 0.807 285 Q CB 2.408 31.131 28.738 -0.026 0.000 1.405 285 Q HN 0.779 nan 8.270 nan 0.000 0.419 286 I N 1.349 121.842 120.570 -0.128 0.000 2.395 286 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 286 I C -0.620 175.371 176.117 -0.210 0.000 1.023 286 I CA -0.816 60.350 61.300 -0.223 0.000 1.350 286 I CB 0.914 38.679 38.000 -0.391 0.000 1.409 286 I HN 0.227 nan 8.210 nan 0.000 0.507 287 V N 6.633 126.436 119.914 -0.184 0.000 2.357 287 V HA 0.217 4.337 4.120 -0.000 0.000 0.284 287 V C -0.047 175.963 176.094 -0.141 0.000 1.018 287 V CA -0.731 61.490 62.300 -0.132 0.000 0.841 287 V CB 1.245 33.018 31.823 -0.083 0.000 0.991 287 V HN 0.683 nan 8.190 nan 0.000 0.437 288 E N 5.644 125.773 120.200 -0.119 0.000 2.229 288 E HA 0.572 4.922 4.350 -0.000 0.000 0.283 288 E C -0.362 176.231 176.600 -0.012 0.000 1.030 288 E CA -0.582 55.785 56.400 -0.056 0.000 0.836 288 E CB 1.468 31.164 29.700 -0.006 0.000 1.068 288 E HN 0.441 nan 8.360 nan 0.000 0.401 289 R N 1.529 122.035 120.500 0.009 0.000 3.080 289 R HA 0.281 4.621 4.340 -0.000 0.000 0.248 289 R C 1.086 177.400 176.300 0.022 0.000 1.324 289 R CA -0.788 55.313 56.100 0.003 0.000 1.036 289 R CB -0.174 30.113 30.300 -0.022 0.000 1.360 289 R HN 0.270 nan 8.270 nan 0.000 0.479 290 V N 1.396 121.315 119.914 0.009 0.000 2.594 290 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 290 V C 2.215 178.324 176.094 0.026 0.000 1.069 290 V CA 2.447 64.757 62.300 0.016 0.000 1.082 290 V CB -0.776 31.050 31.823 0.004 0.000 0.680 290 V HN 0.858 nan 8.190 nan 0.000 0.469 291 S N 0.280 115.994 115.700 0.022 0.000 2.500 291 S HA -0.074 4.396 4.470 -0.000 0.000 0.239 291 S C 0.957 175.587 174.600 0.049 0.000 0.989 291 S CA 0.883 59.099 58.200 0.027 0.000 0.951 291 S CB -0.686 62.520 63.200 0.009 0.000 0.759 291 S HN 0.759 nan 8.310 nan 0.000 0.523 292 T N -2.220 112.379 114.554 0.075 0.000 2.906 292 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 292 T C -0.699 174.062 174.700 0.102 0.000 1.061 292 T CA -0.517 61.652 62.100 0.115 0.000 1.000 292 T CB 2.044 71.015 68.868 0.171 0.000 1.103 292 T HN 0.105 nan 8.240 nan 0.000 0.486 293 T N 0.329 114.938 114.554 0.091 0.000 2.827 293 T HA 0.366 4.716 4.350 -0.000 0.000 0.328 293 T C -1.438 173.237 174.700 -0.041 0.000 1.598 293 T CA -0.896 61.220 62.100 0.027 0.000 1.043 293 T CB 1.290 70.171 68.868 0.021 0.000 1.447 293 T HN 0.805 nan 8.240 nan 0.000 0.491 294 K N 2.060 122.405 120.400 -0.091 0.000 2.484 294 K HA 0.427 4.747 4.320 -0.000 0.000 0.280 294 K C 0.787 177.280 176.600 -0.179 0.000 1.013 294 K CA 0.353 56.538 56.287 -0.169 0.000 1.029 294 K CB 0.106 32.517 32.500 -0.149 0.000 0.902 294 K HN 0.584 nan 8.250 nan 0.000 0.481 295 I N 0.000 120.404 120.570 -0.277 0.000 2.984 295 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 295 I CA 0.000 61.155 61.300 -0.242 0.000 1.566 295 I CB 0.000 37.774 38.000 -0.377 0.000 1.214 295 I HN 0.000 nan 8.210 nan 0.000 0.494