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 2x5a_1_R DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3 I N 2.329 122.888 120.570 -0.018 0.000 2.330 3 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 3 I C 0.292 176.372 176.117 -0.063 0.000 1.001 3 I CA -0.752 60.528 61.300 -0.034 0.000 1.193 3 I CB 1.542 39.507 38.000 -0.059 0.000 1.345 3 I HN 0.447 nan 8.210 nan 0.000 0.461 4 K N 6.026 126.386 120.400 -0.066 0.000 2.268 4 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 4 K C -0.684 175.656 176.600 -0.434 0.000 1.080 4 K CA -0.395 55.765 56.287 -0.212 0.000 0.910 4 K CB 0.606 33.049 32.500 -0.095 0.000 1.163 4 K HN 0.558 nan 8.250 nan 0.000 0.465 5 N N 1.962 120.362 118.700 -0.500 0.000 2.518 5 N HA 0.244 4.984 4.740 -0.000 0.000 0.283 5 N C -0.124 174.997 175.510 -0.648 0.000 1.119 5 N CA -0.216 52.530 53.050 -0.508 0.000 0.983 5 N CB 0.676 38.572 38.487 -0.985 0.000 1.139 5 N HN 0.383 nan 8.380 nan 0.000 0.465 6 F N -0.956 119.056 119.950 0.103 0.000 2.421 6 F HA 0.138 4.665 4.527 -0.000 0.000 0.270 6 F C 1.263 176.985 175.800 -0.130 0.000 0.894 6 F CA -0.233 57.780 58.000 0.021 0.000 1.128 6 F CB 0.203 39.191 39.000 -0.020 0.000 1.011 6 F HN 0.272 nan 8.300 nan 0.000 0.788 7 T N 2.684 117.095 114.554 -0.237 0.000 4.099 7 T HA 0.292 4.642 4.350 -0.000 0.000 0.223 7 T C -0.789 173.201 174.700 -1.183 0.000 0.968 7 T CA 0.527 62.270 62.100 -0.595 0.000 0.966 7 T CB -1.364 67.169 68.868 -0.559 0.000 1.328 7 T HN -0.086 nan 8.240 nan 0.000 0.783 8 F N -0.595 119.095 119.950 -0.433 0.000 2.894 8 F HA 0.661 5.188 4.527 -0.000 0.000 0.332 8 F C -0.593 174.861 175.800 -0.577 0.000 1.192 8 F CA -2.028 55.579 58.000 -0.655 0.000 0.980 8 F CB 1.079 39.671 39.000 -0.679 0.000 1.448 8 F HN -0.015 nan 8.300 nan 0.000 0.514 9 F N 0.132 120.322 119.950 0.400 0.000 2.422 9 F HA 0.524 5.051 4.527 -0.000 0.000 0.333 9 F C 0.123 176.154 175.800 0.384 0.000 1.095 9 F CA -1.018 57.181 58.000 0.333 0.000 1.038 9 F CB 1.601 40.720 39.000 0.199 0.000 1.156 9 F HN 0.096 nan 8.300 nan 0.000 0.483 10 S N 3.832 119.784 115.700 0.420 0.000 2.457 10 S HA 0.249 4.719 4.470 -0.000 0.000 0.216 10 S C -2.014 172.667 174.600 0.135 0.000 1.392 10 S CA -1.007 57.291 58.200 0.163 0.000 1.102 10 S CB 0.799 64.052 63.200 0.089 0.000 1.114 10 S HN 0.376 nan 8.310 nan 0.000 0.484 11 P HA -0.072 nan 4.420 nan 0.000 0.216 11 P C 0.772 178.087 177.300 0.025 0.000 1.150 11 P CA 1.023 64.158 63.100 0.059 0.000 0.837 11 P CB 0.116 31.845 31.700 0.048 0.000 0.786 12 N N -1.374 117.329 118.700 0.005 0.000 2.322 12 N HA 0.046 4.786 4.740 -0.000 0.000 0.194 12 N C -0.016 175.490 175.510 -0.006 0.000 1.126 12 N CA 0.305 53.349 53.050 -0.009 0.000 0.845 12 N CB -0.167 38.303 38.487 -0.028 0.000 0.976 12 N HN -0.075 nan 8.380 nan 0.000 0.475 13 S N -0.856 114.852 115.700 0.013 0.000 3.521 13 S HA -0.154 4.316 4.470 -0.000 0.000 0.328 13 S C 1.209 175.813 174.600 0.007 0.000 1.165 13 S CA 1.446 59.662 58.200 0.027 0.000 0.941 13 S CB -1.732 61.486 63.200 0.030 0.000 0.951 13 S HN 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.892 110.643 114.554 -0.032 0.000 3.029 14 T HA 0.265 4.615 4.350 -0.000 0.000 0.256 14 T C 1.097 175.717 174.700 -0.134 0.000 0.914 14 T CA 0.335 62.401 62.100 -0.056 0.000 0.880 14 T CB 0.077 68.913 68.868 -0.054 0.000 1.246 14 T HN 0.178 nan 8.240 nan 0.000 0.523 15 E N 1.818 121.868 120.200 -0.250 0.000 2.021 15 E HA -0.002 4.348 4.350 -0.000 0.000 0.200 15 E C -0.379 175.748 176.600 -0.787 0.000 1.015 15 E CA 1.537 57.563 56.400 -0.623 0.000 0.824 15 E CB -0.262 28.927 29.700 -0.853 0.000 0.762 15 E HN 0.634 nan 8.360 nan 0.000 0.454 16 F N 0.644 120.600 119.950 0.011 0.000 2.449 16 F HA 0.342 4.869 4.527 -0.000 0.000 0.344 16 F C -2.264 173.570 175.800 0.058 0.000 1.180 16 F CA -2.755 55.237 58.000 -0.014 0.000 1.209 16 F CB 0.721 39.710 39.000 -0.018 0.000 1.440 16 F HN -0.159 nan 8.300 nan 0.000 0.526 17 P HA 0.249 nan 4.420 nan 0.000 0.285 17 P C -0.698 176.812 177.300 0.349 0.000 1.259 17 P CA -0.423 62.801 63.100 0.207 0.000 0.794 17 P CB 2.306 34.085 31.700 0.132 0.000 0.940 18 V N 3.493 123.583 119.914 0.293 0.000 2.357 18 V HA 0.705 4.825 4.120 -0.000 0.000 0.284 18 V C 0.321 176.455 176.094 0.068 0.000 1.018 18 V CA -0.209 62.237 62.300 0.244 0.000 0.841 18 V CB 0.855 32.786 31.823 0.181 0.000 0.991 18 V HN 0.736 nan 8.190 nan 0.000 0.437 19 G N 3.904 112.703 108.800 -0.000 0.000 2.535 19 G HA2 0.385 4.345 3.960 -0.000 0.000 0.303 19 G HA3 0.385 4.345 3.960 -0.000 0.000 0.303 19 G C 1.078 175.945 174.900 -0.055 0.000 1.237 19 G CA 0.185 45.280 45.100 -0.009 0.000 0.986 19 G HN 1.193 nan 8.290 nan 0.000 0.494 20 S N 0.220 115.915 115.700 -0.007 0.000 2.370 20 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 20 S C 1.986 176.581 174.600 -0.007 0.000 1.033 20 S CA 1.781 59.990 58.200 0.016 0.000 1.011 20 S CB -0.501 62.727 63.200 0.047 0.000 0.852 20 S HN 0.756 nan 8.310 nan 0.000 0.457 21 N N 2.819 121.504 118.700 -0.026 0.000 2.216 21 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 21 N C 1.192 176.630 175.510 -0.120 0.000 1.017 21 N CA 1.578 54.610 53.050 -0.030 0.000 0.861 21 N CB -1.121 37.362 38.487 -0.006 0.000 0.986 21 N HN 0.644 nan 8.380 nan 0.000 0.428 22 N N 0.719 119.273 118.700 -0.243 0.000 2.142 22 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 22 N C 0.925 176.168 175.510 -0.445 0.000 1.023 22 N CA 1.302 54.057 53.050 -0.491 0.000 0.852 22 N CB -0.065 37.847 38.487 -0.960 0.000 0.998 22 N HN 0.177 nan 8.380 nan 0.000 0.424 23 D N -0.200 119.982 120.400 -0.363 0.000 2.162 23 D HA 0.011 4.651 4.640 -0.000 0.000 0.203 23 D C 2.106 178.110 176.300 -0.493 0.000 0.967 23 D CA 0.666 54.370 54.000 -0.494 0.000 0.840 23 D CB -0.554 40.031 40.800 -0.359 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.728 109.438 108.800 -0.151 0.000 2.440 24 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 24 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 24 G C 1.639 176.517 174.900 -0.036 0.000 1.154 24 G CA 0.686 45.800 45.100 0.023 0.000 0.767 24 G HN 0.260 nan 8.290 nan 0.000 0.552 25 K N -0.443 119.898 120.400 -0.098 0.000 2.155 25 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 25 K C 2.379 178.903 176.600 -0.126 0.000 1.052 25 K CA 0.786 57.021 56.287 -0.088 0.000 0.948 25 K CB -0.181 32.277 32.500 -0.069 0.000 0.728 25 K HN 0.326 nan 8.250 nan 0.000 0.448 26 L N 0.049 121.133 121.223 -0.232 0.000 1.994 26 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 26 L C 1.922 178.690 176.870 -0.170 0.000 1.071 26 L CA 1.723 56.407 54.840 -0.259 0.000 0.745 26 L CB -0.569 41.236 42.059 -0.423 0.000 0.892 26 L HN 0.066 nan 8.230 nan 0.000 0.431 27 Y N -0.352 119.906 120.300 -0.069 0.000 2.207 27 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 27 Y C 2.580 178.438 175.900 -0.070 0.000 1.156 27 Y CA 1.686 59.748 58.100 -0.064 0.000 1.182 27 Y CB -0.912 37.517 38.460 -0.053 0.000 0.979 27 Y HN 0.217 nan 8.280 nan 0.000 0.521 28 M N -1.217 118.413 119.600 0.050 0.000 2.117 28 M HA -0.263 4.217 4.480 -0.000 0.000 0.262 28 M C 2.104 178.382 176.300 -0.036 0.000 1.065 28 M CA 1.789 57.066 55.300 -0.037 0.000 1.114 28 M CB -0.374 32.148 32.600 -0.131 0.000 1.361 28 M HN 0.277 nan 8.290 nan 0.000 0.408 29 M N -0.382 119.198 119.600 -0.032 0.000 2.319 29 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 29 M C 1.925 178.217 176.300 -0.013 0.000 1.068 29 M CA 1.165 56.449 55.300 -0.027 0.000 1.118 29 M CB -0.175 32.405 32.600 -0.033 0.000 1.395 29 M HN 0.251 nan 8.290 nan 0.000 0.435 30 L N -1.177 120.048 121.223 0.004 0.000 2.005 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 30 L C 2.587 179.462 176.870 0.008 0.000 1.072 30 L CA 1.495 56.344 54.840 0.016 0.000 0.744 30 L CB -0.825 41.267 42.059 0.056 0.000 0.895 30 L HN 0.239 nan 8.230 nan 0.000 0.433 31 T N -1.076 113.483 114.554 0.009 0.000 3.067 31 T HA 0.098 4.448 4.350 -0.000 0.000 0.261 31 T C 1.045 175.736 174.700 -0.015 0.000 1.110 31 T CA 0.754 62.850 62.100 -0.007 0.000 1.113 31 T CB -0.230 68.631 68.868 -0.013 0.000 0.917 31 T HN 0.614 nan 8.240 nan 0.000 0.499 32 G N 2.467 111.257 108.800 -0.018 0.000 2.341 32 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.278 32 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.278 32 G C -0.153 174.730 174.900 -0.029 0.000 1.111 32 G CA 0.410 45.497 45.100 -0.021 0.000 0.982 32 G HN 0.800 nan 8.290 nan 0.000 0.502 33 M N -1.051 118.522 119.600 -0.046 0.000 2.662 33 M HA 0.873 5.353 4.480 -0.000 0.000 0.310 33 M C -0.183 176.056 176.300 -0.101 0.000 1.204 33 M CA -0.916 54.349 55.300 -0.059 0.000 0.891 33 M CB 1.859 34.423 32.600 -0.061 0.000 1.732 33 M HN 0.130 nan 8.290 nan 0.000 0.467 34 D N 0.244 120.592 120.400 -0.087 0.000 2.627 34 D HA 0.263 4.903 4.640 -0.000 0.000 0.259 34 D C -0.100 176.108 176.300 -0.154 0.000 1.164 34 D CA -0.378 53.556 54.000 -0.110 0.000 1.087 34 D CB 0.154 40.961 40.800 0.013 0.000 1.217 34 D HN 0.691 nan 8.370 nan 0.000 0.630 35 Y N -1.044 119.279 120.300 0.037 0.000 2.529 35 Y HA 0.216 4.766 4.550 -0.000 0.000 0.290 35 Y C 1.950 177.882 175.900 0.054 0.000 1.177 35 Y CA 0.163 58.291 58.100 0.046 0.000 1.305 35 Y CB 0.122 38.606 38.460 0.040 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.372 119.221 120.500 0.154 0.000 2.265 36 R HA 0.115 4.455 4.340 -0.000 0.000 0.194 36 R C 0.756 177.111 176.300 0.090 0.000 0.931 36 R CA 0.454 56.625 56.100 0.118 0.000 1.032 36 R CB 0.387 30.743 30.300 0.094 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.723 115.314 114.554 0.062 0.000 2.940 37 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 37 T C -0.819 173.898 174.700 0.029 0.000 1.045 37 T CA -0.797 61.328 62.100 0.042 0.000 1.018 37 T CB 1.162 70.042 68.868 0.021 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.156 120.424 120.570 0.017 0.000 3.264 38 I HA 0.720 4.890 4.170 -0.000 0.000 0.315 38 I C -1.359 174.729 176.117 -0.049 0.000 1.154 38 I CA -1.401 59.888 61.300 -0.018 0.000 0.962 38 I CB 1.939 39.928 38.000 -0.017 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.747 123.192 120.500 -0.092 0.000 2.388 39 R HA 0.512 4.852 4.340 -0.000 0.000 0.314 39 R C -0.744 175.461 176.300 -0.160 0.000 0.959 39 R CA -0.542 55.498 56.100 -0.100 0.000 0.851 39 R CB 1.548 31.800 30.300 -0.080 0.000 1.168 39 R HN 0.670 nan 8.270 nan 0.000 0.472 40 R N 2.461 122.868 120.500 -0.155 0.000 2.621 40 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 40 R C -1.283 174.881 176.300 -0.228 0.000 0.969 40 R CA -0.735 55.239 56.100 -0.210 0.000 0.887 40 R CB 1.818 32.020 30.300 -0.163 0.000 1.180 40 R HN 0.372 nan 8.270 nan 0.000 0.450 41 K N 2.394 122.596 120.400 -0.331 0.000 2.535 41 K HA 0.281 4.601 4.320 -0.000 0.000 0.250 41 K C -1.643 174.550 176.600 -0.678 0.000 0.948 41 K CA -0.428 55.532 56.287 -0.545 0.000 0.796 41 K CB 1.465 33.493 32.500 -0.787 0.000 1.216 41 K HN 0.477 nan 8.250 nan 0.000 0.432 42 D N 4.750 124.853 120.400 -0.495 0.000 2.396 42 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 42 D C 0.162 176.251 176.300 -0.351 0.000 1.121 42 D CA -0.102 53.712 54.000 -0.311 0.000 0.853 42 D CB 0.506 41.249 40.800 -0.095 0.000 1.043 42 D HN 0.629 nan 8.370 nan 0.000 0.500 43 W N 1.830 123.142 121.300 0.020 0.000 2.518 43 W HA -0.089 4.571 4.660 -0.000 0.000 0.273 43 W C 1.076 177.606 176.519 0.018 0.000 1.247 43 W CA -0.043 57.311 57.345 0.015 0.000 1.288 43 W CB 0.242 29.710 29.460 0.013 0.000 1.107 43 W HN 0.220 nan 8.180 nan 0.000 0.586 44 S N -1.110 114.704 115.700 0.190 0.000 2.619 44 S HA 0.484 4.954 4.470 -0.000 0.000 0.280 44 S C -0.455 174.191 174.600 0.077 0.000 1.150 44 S CA -0.978 57.294 58.200 0.119 0.000 0.978 44 S CB 1.487 64.761 63.200 0.123 0.000 1.041 44 S HN -0.101 nan 8.310 nan 0.000 0.485 45 S N 4.095 119.820 115.700 0.042 0.000 2.563 45 S HA 0.232 4.702 4.470 -0.000 0.000 0.294 45 S C -2.251 172.353 174.600 0.007 0.000 1.279 45 S CA -0.181 58.030 58.200 0.018 0.000 1.069 45 S CB -0.413 62.788 63.200 0.001 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.246 nan 4.420 nan 0.000 0.276 46 P C -0.646 176.581 177.300 -0.122 0.000 1.230 46 P CA -0.358 62.678 63.100 -0.107 0.000 0.776 46 P CB 0.350 31.868 31.700 -0.303 0.000 0.888 47 L N 3.614 124.775 121.223 -0.103 0.000 2.397 47 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 47 L C 0.757 177.562 176.870 -0.107 0.000 1.148 47 L CA -0.077 54.715 54.840 -0.080 0.000 0.825 47 L CB 0.242 42.274 42.059 -0.045 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.367 120.018 118.700 -0.082 0.000 2.479 48 N HA 0.291 5.031 4.740 -0.000 0.000 0.261 48 N C -1.050 174.429 175.510 -0.052 0.000 0.979 48 N CA -0.365 52.638 53.050 -0.079 0.000 0.930 48 N CB 1.940 40.380 38.487 -0.078 0.000 1.172 48 N HN 0.480 nan 8.380 nan 0.000 0.499 49 T N 1.225 115.752 114.554 -0.046 0.000 2.963 49 T HA 0.567 4.917 4.350 -0.000 0.000 0.343 49 T C 0.860 175.544 174.700 -0.026 0.000 1.146 49 T CA -0.135 61.947 62.100 -0.030 0.000 1.016 49 T CB 1.021 69.875 68.868 -0.022 0.000 1.046 49 T HN 0.701 nan 8.240 nan 0.000 0.496 50 A N 3.453 126.259 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.694 178.264 177.584 -0.024 0.000 1.849 50 A CA 0.941 52.966 52.037 -0.021 0.000 0.713 50 A CB -1.487 17.504 19.000 -0.014 0.000 1.360 50 A HN 0.722 nan 8.150 nan 0.000 0.384 51 L N 1.444 122.656 121.223 -0.018 0.000 2.998 51 L HA 0.304 4.644 4.340 -0.000 0.000 0.234 51 L C -0.032 176.829 176.870 -0.015 0.000 1.350 51 L CA -0.092 54.738 54.840 -0.017 0.000 1.202 51 L CB -0.738 41.315 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.151 118.535 118.700 -0.024 0.000 2.331 52 N HA 0.353 5.093 4.740 -0.000 0.000 0.280 52 N C -1.547 173.931 175.510 -0.053 0.000 1.155 52 N CA -0.331 52.706 53.050 -0.023 0.000 0.822 52 N CB 3.527 42.007 38.487 -0.012 0.000 1.619 52 N HN -0.204 nan 8.380 nan 0.000 0.476 53 V N 1.830 121.703 119.914 -0.068 0.000 2.409 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 53 V C -0.714 175.266 176.094 -0.190 0.000 1.017 53 V CA -0.434 61.765 62.300 -0.169 0.000 0.841 53 V CB 1.390 33.068 31.823 -0.242 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.558 125.253 119.800 -0.174 0.000 2.331 54 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 54 Q C -1.603 174.318 176.000 -0.133 0.000 0.957 54 Q CA -0.632 55.124 55.803 -0.079 0.000 0.923 54 Q CB 1.014 29.740 28.738 -0.020 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.232 123.570 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.553 4.550 -0.000 0.000 0.351 55 Y C 1.821 177.759 175.900 0.063 0.000 1.042 55 Y CA 0.061 58.204 58.100 0.071 0.000 1.333 55 Y CB 0.674 39.194 38.460 0.099 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.056 113.587 114.554 0.147 0.000 2.607 56 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 56 T C 0.661 175.446 174.700 0.142 0.000 1.049 56 T CA 1.686 63.855 62.100 0.115 0.000 1.162 56 T CB -0.135 68.780 68.868 0.079 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.865 119.673 118.700 0.181 0.000 2.793 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.251 57 N C -2.104 173.572 175.510 0.278 0.000 1.308 57 N CA -0.320 52.865 53.050 0.226 0.000 0.781 57 N CB 1.402 40.030 38.487 0.235 0.000 1.439 57 N HN 0.278 nan 8.380 nan 0.000 0.562 58 T N 1.125 115.793 114.554 0.190 0.000 2.890 58 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 58 T C -0.595 174.075 174.700 -0.050 0.000 0.993 58 T CA -0.441 61.689 62.100 0.049 0.000 0.979 58 T CB 1.033 69.920 68.868 0.031 0.000 0.967 58 T HN 0.223 nan 8.240 nan 0.000 0.441 59 S N 3.212 118.891 115.700 -0.035 0.000 2.480 59 S HA 0.663 5.133 4.470 -0.000 0.000 0.286 59 S C -0.176 174.168 174.600 -0.428 0.000 1.180 59 S CA -0.671 57.422 58.200 -0.179 0.000 1.075 59 S CB 0.339 63.710 63.200 0.284 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.980 123.045 120.570 -0.841 0.000 2.582 60 I HA 0.454 4.623 4.170 -0.000 0.000 0.292 60 I C -0.985 174.548 176.117 -0.973 0.000 1.066 60 I CA -0.600 60.136 61.300 -0.939 0.000 1.053 60 I CB 1.878 39.176 38.000 -1.170 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.489 125.782 120.570 -0.462 0.000 2.388 61 I HA 0.518 4.688 4.170 -0.000 0.000 0.281 61 I C 0.040 176.080 176.117 -0.128 0.000 1.046 61 I CA -0.304 60.864 61.300 -0.220 0.000 1.187 61 I CB 1.235 39.194 38.000 -0.068 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.290 127.101 122.820 -0.015 0.000 2.273 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 62 A C 0.954 178.625 177.584 0.145 0.000 1.256 62 A CA -0.068 52.035 52.037 0.110 0.000 0.851 62 A CB 0.751 19.903 19.000 0.254 0.000 1.172 62 A HN 1.062 nan 8.150 nan 0.000 0.508 63 G N 1.418 110.259 108.800 0.070 0.000 2.249 63 G HA2 0.143 4.103 3.960 -0.000 0.000 0.273 63 G HA3 0.143 4.103 3.960 -0.000 0.000 0.273 63 G C 1.519 176.423 174.900 0.006 0.000 1.036 63 G CA 1.117 46.225 45.100 0.013 0.000 0.824 63 G HN 2.774 nan 8.290 nan 0.000 0.504 64 G N -1.750 107.057 108.800 0.012 0.000 2.162 64 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 64 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 64 G C 0.391 175.401 174.900 0.183 0.000 0.976 64 G CA 0.782 45.938 45.100 0.094 0.000 0.655 64 G HN 1.106 nan 8.290 nan 0.000 0.533 65 R N -0.283 120.318 120.500 0.169 0.000 2.265 65 R HA 0.460 4.800 4.340 -0.000 0.000 0.328 65 R C -0.623 175.808 176.300 0.218 0.000 0.969 65 R CA -0.972 55.260 56.100 0.220 0.000 0.832 65 R CB 0.948 31.386 30.300 0.229 0.000 1.139 65 R HN 0.309 nan 8.270 nan 0.000 0.457 66 Y N 4.640 124.963 120.300 0.037 0.000 2.304 66 Y HA 0.423 4.973 4.550 -0.000 0.000 0.328 66 Y C -0.777 175.162 175.900 0.065 0.000 1.123 66 Y CA -0.648 57.400 58.100 -0.088 0.000 1.218 66 Y CB 0.593 38.963 38.460 -0.150 0.000 1.207 66 Y HN 0.545 nan 8.280 nan 0.000 0.495 67 F N 2.068 121.616 119.950 -0.669 0.000 2.641 67 F HA 0.590 5.117 4.527 -0.000 0.000 0.308 67 F C -1.593 173.827 175.800 -0.634 0.000 1.105 67 F CA -1.261 56.431 58.000 -0.514 0.000 0.964 67 F CB 1.239 40.089 39.000 -0.251 0.000 1.294 67 F HN 0.381 nan 8.300 nan 0.000 0.442 68 E N 3.038 123.103 120.200 -0.225 0.000 2.179 68 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 68 E C -1.292 175.314 176.600 0.009 0.000 0.945 68 E CA -0.958 55.351 56.400 -0.151 0.000 0.792 68 E CB 2.587 32.248 29.700 -0.065 0.000 1.125 68 E HN 0.632 nan 8.360 nan 0.000 0.397 69 L N 4.518 125.750 121.223 0.015 0.000 2.264 69 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 69 L C -0.709 176.220 176.870 0.099 0.000 1.039 69 L CA -0.413 54.465 54.840 0.064 0.000 0.829 69 L CB 0.276 42.355 42.059 0.033 0.000 1.211 69 L HN 0.364 nan 8.230 nan 0.000 0.427 70 L N 4.525 125.801 121.223 0.088 0.000 2.313 70 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 70 L C -0.009 176.912 176.870 0.086 0.000 1.028 70 L CA -0.465 54.426 54.840 0.085 0.000 0.871 70 L CB 0.582 42.677 42.059 0.059 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.083 119.844 118.700 0.103 0.000 2.740 71 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 71 N C -0.291 175.277 175.510 0.097 0.000 1.062 71 N CA 0.564 53.668 53.050 0.090 0.000 0.704 71 N CB -0.810 37.713 38.487 0.060 0.000 0.968 71 N HN 0.589 nan 8.380 nan 0.000 0.547 72 E N 0.518 120.804 120.200 0.143 0.000 2.130 72 E HA 0.292 4.642 4.350 -0.000 0.000 0.284 72 E C -0.678 176.036 176.600 0.189 0.000 1.018 72 E CA -0.341 56.150 56.400 0.152 0.000 0.817 72 E CB 0.633 30.428 29.700 0.159 0.000 1.078 72 E HN 0.193 nan 8.360 nan 0.000 0.396 73 T N 3.441 118.069 114.554 0.123 0.000 2.845 73 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 73 T C -0.423 174.347 174.700 0.116 0.000 0.980 73 T CA -0.685 61.473 62.100 0.096 0.000 1.071 73 T CB 1.074 69.972 68.868 0.049 0.000 0.941 73 T HN 0.226 nan 8.240 nan 0.000 0.487 74 V N 2.568 122.554 119.914 0.120 0.000 2.384 74 V HA 0.620 4.740 4.120 -0.000 0.000 0.287 74 V C 0.490 176.623 176.094 0.065 0.000 1.020 74 V CA -1.231 61.144 62.300 0.125 0.000 0.850 74 V CB 1.234 33.184 31.823 0.213 0.000 0.987 74 V HN 1.133 nan 8.190 nan 0.000 0.436 75 A N 6.370 129.222 122.820 0.054 0.000 2.440 75 A HA 0.682 5.002 4.320 -0.000 0.000 0.251 75 A C -0.434 177.168 177.584 0.030 0.000 1.089 75 A CA 0.038 52.095 52.037 0.034 0.000 0.779 75 A CB 0.051 19.070 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.680 122.912 121.223 0.014 0.000 2.333 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 76 L C 0.454 177.328 176.870 0.008 0.000 1.010 76 L CA -0.730 54.115 54.840 0.008 0.000 0.818 76 L CB 1.795 43.848 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.632 121.038 120.400 0.009 0.000 2.205 77 K HA 0.387 4.707 4.320 -0.000 0.000 0.279 77 K C 0.053 176.655 176.600 0.002 0.000 1.027 77 K CA -0.446 55.848 56.287 0.011 0.000 0.932 77 K CB 1.250 33.763 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.902 111.703 108.800 0.002 0.000 2.343 78 G HA2 0.035 3.995 3.960 -0.000 0.000 0.254 78 G HA3 0.035 3.995 3.960 -0.000 0.000 0.254 78 G C -0.261 174.638 174.900 -0.002 0.000 1.277 78 G CA 0.077 45.176 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.594 119.802 120.400 -0.007 0.000 2.697 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.545 54.000 -0.007 0.000 0.666 79 D CB -0.914 39.884 40.800 -0.004 0.000 1.037 79 D HN 0.573 nan 8.370 nan 0.000 0.423 80 S N -0.811 114.885 115.700 -0.007 0.000 2.596 80 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 80 S C -0.985 173.603 174.600 -0.020 0.000 1.155 80 S CA -0.695 57.505 58.200 0.000 0.000 0.827 80 S CB 1.780 64.990 63.200 0.016 0.000 1.130 80 S HN 0.163 nan 8.310 nan 0.000 0.467 81 V N 4.792 124.696 119.914 -0.018 0.000 2.284 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.260 81 V C 0.228 176.253 176.094 -0.114 0.000 1.084 81 V CA -0.768 61.476 62.300 -0.093 0.000 0.894 81 V CB -0.094 31.673 31.823 -0.093 0.000 1.119 81 V HN 0.701 nan 8.190 nan 0.000 0.484 82 N N 3.287 121.908 118.700 -0.133 0.000 2.525 82 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 82 N C -1.028 174.341 175.510 -0.234 0.000 1.194 82 N CA -0.018 52.990 53.050 -0.069 0.000 0.964 82 N CB 1.318 39.781 38.487 -0.040 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.565 121.848 120.300 -0.028 0.000 2.338 83 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 83 Y C 0.170 175.957 175.900 -0.189 0.000 0.965 83 Y CA -0.913 57.115 58.100 -0.120 0.000 1.208 83 Y CB 0.969 39.417 38.460 -0.021 0.000 1.132 83 Y HN 0.240 nan 8.280 nan 0.000 0.469 84 I N 4.352 124.759 120.570 -0.271 0.000 2.379 84 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 84 I C -0.097 175.694 176.117 -0.543 0.000 1.063 84 I CA -0.351 60.734 61.300 -0.359 0.000 1.351 84 I CB -0.440 37.272 38.000 -0.481 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.661 122.717 119.070 -0.023 0.000 2.529 85 H HA 0.678 5.233 4.556 -0.000 0.000 0.348 85 H C -0.018 175.489 175.328 0.299 0.000 1.152 85 H CA -0.606 55.526 56.048 0.141 0.000 1.202 85 H CB 1.811 31.631 29.762 0.097 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.950 126.059 122.820 0.482 0.000 2.249 86 A HA 0.322 4.642 4.320 -0.000 0.000 0.314 86 A C -0.600 177.083 177.584 0.165 0.000 1.290 86 A CA -0.894 51.323 52.037 0.300 0.000 0.893 86 A CB -0.045 19.139 19.000 0.307 0.000 1.165 86 A HN 0.728 nan 8.150 nan 0.000 0.530 87 N N 2.827 121.561 118.700 0.058 0.000 2.469 87 N HA 0.394 5.134 4.740 -0.000 0.000 0.253 87 N C -1.070 174.409 175.510 -0.050 0.000 0.970 87 N CA -0.023 53.039 53.050 0.019 0.000 0.940 87 N CB 1.551 40.048 38.487 0.016 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.159 121.714 120.570 -0.025 0.000 2.330 88 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 88 I C -0.221 175.883 176.117 -0.021 0.000 1.025 88 I CA -0.562 60.712 61.300 -0.043 0.000 1.197 88 I CB 0.971 38.966 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.494 126.875 120.400 -0.033 0.000 2.461 89 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 89 D C 0.758 177.047 176.300 -0.019 0.000 1.094 89 D CA -0.392 53.594 54.000 -0.022 0.000 0.868 89 D CB 1.281 42.067 40.800 -0.023 0.000 1.062 89 D HN 0.399 nan 8.370 nan 0.000 0.530 90 L N 2.213 123.432 121.223 -0.008 0.000 2.265 90 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 90 L C 2.424 179.293 176.870 -0.002 0.000 1.117 90 L CA 1.424 56.264 54.840 -0.001 0.000 0.782 90 L CB -0.635 41.430 42.059 0.009 0.000 0.914 90 L HN 0.510 nan 8.230 nan 0.000 0.441 91 T N -3.376 111.175 114.554 -0.006 0.000 2.867 91 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 91 T C 1.146 175.843 174.700 -0.006 0.000 1.057 91 T CA 0.516 62.613 62.100 -0.005 0.000 1.136 91 T CB -0.215 68.649 68.868 -0.006 0.000 0.874 91 T HN 0.204 nan 8.240 nan 0.000 0.466 92 Q N 3.029 122.823 119.800 -0.010 0.000 2.664 92 Q HA 0.183 4.523 4.340 -0.000 0.000 0.223 92 Q C 1.470 177.463 176.000 -0.011 0.000 1.298 92 Q CA 0.371 56.166 55.803 -0.012 0.000 0.965 92 Q CB 0.226 28.952 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -2.016 112.536 114.554 -0.004 0.000 2.833 93 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 93 T C 1.664 176.364 174.700 -0.001 0.000 1.054 93 T CA 1.184 63.284 62.100 0.001 0.000 1.135 93 T CB 0.135 69.006 68.868 0.005 0.000 0.869 93 T HN 0.422 nan 8.240 nan 0.000 0.466 94 A N 2.272 125.090 122.820 -0.004 0.000 1.874 94 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 94 A C 1.408 178.985 177.584 -0.012 0.000 1.189 94 A CA 0.517 52.552 52.037 -0.004 0.000 0.615 94 A CB -0.033 18.966 19.000 -0.003 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.111 118.576 118.700 -0.020 0.000 2.762 95 N HA 0.197 4.937 4.740 -0.000 0.000 0.252 95 N C -2.442 173.036 175.510 -0.053 0.000 1.269 95 N CA -0.961 52.067 53.050 -0.036 0.000 0.799 95 N CB 1.685 40.153 38.487 -0.032 0.000 1.173 95 N HN 0.230 nan 8.380 nan 0.000 0.516 96 P HA -0.031 nan 4.420 nan 0.000 0.217 96 P C 0.556 177.780 177.300 -0.127 0.000 1.151 96 P CA 0.706 63.763 63.100 -0.072 0.000 0.828 96 P CB 0.632 32.301 31.700 -0.052 0.000 0.788 97 V N 1.611 121.398 119.914 -0.211 0.000 2.432 97 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 97 V C 0.525 176.476 176.094 -0.238 0.000 1.043 97 V CA -0.220 61.867 62.300 -0.354 0.000 0.925 97 V CB 0.958 32.297 31.823 -0.806 0.000 0.985 97 V HN 0.245 nan 8.190 nan 0.000 0.466 98 S N 5.347 120.944 115.700 -0.172 0.000 2.549 98 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 98 S C -1.100 173.486 174.600 -0.025 0.000 1.109 98 S CA -0.896 57.257 58.200 -0.078 0.000 0.905 98 S CB 1.718 64.894 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.181 123.423 121.223 0.032 0.000 2.334 99 L HA 0.838 5.178 4.340 -0.000 0.000 0.272 99 L C -0.170 176.766 176.870 0.111 0.000 1.020 99 L CA -0.576 54.331 54.840 0.112 0.000 0.812 99 L CB 2.138 44.292 42.059 0.159 0.000 1.264 99 L HN 1.029 nan 8.230 nan 0.000 0.439 100 S N 0.694 116.481 115.700 0.146 0.000 2.543 100 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 100 S C -0.912 173.783 174.600 0.158 0.000 1.148 100 S CA -0.817 57.459 58.200 0.126 0.000 0.914 100 S CB 1.862 65.118 63.200 0.093 0.000 1.096 100 S HN 0.720 nan 8.310 nan 0.000 0.471 101 A N 2.446 125.339 122.820 0.122 0.000 2.260 101 A HA 0.689 5.009 4.320 -0.000 0.000 0.312 101 A C -0.012 177.656 177.584 0.140 0.000 1.321 101 A CA -0.526 51.583 52.037 0.120 0.000 0.928 101 A CB 0.057 19.100 19.000 0.071 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.887 121.223 120.200 0.227 0.000 2.235 102 E HA 0.379 4.729 4.350 -0.000 0.000 0.265 102 E C 1.114 177.854 176.600 0.232 0.000 0.940 102 E CA -0.069 56.442 56.400 0.185 0.000 0.819 102 E CB 1.377 31.147 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.078 113.562 114.554 0.144 0.000 2.708 103 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 103 T C 0.812 175.624 174.700 0.187 0.000 1.037 103 T CA 0.800 62.989 62.100 0.149 0.000 1.146 103 T CB 0.032 68.941 68.868 0.069 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.787 123.602 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.453 176.796 177.584 -0.558 0.000 1.147 104 A CA -0.892 50.929 52.037 -0.359 0.000 0.775 104 A CB 0.899 19.778 19.000 -0.201 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.733 119.909 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 105 N C -0.835 174.630 175.510 -0.074 0.000 1.208 105 N CA 0.120 52.945 53.050 -0.374 0.000 0.951 105 N CB -0.059 38.222 38.487 -0.344 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.867 120.576 118.700 0.014 0.000 2.671 106 N HA 0.039 4.779 4.740 -0.000 0.000 0.303 106 N C -0.721 174.749 175.510 -0.067 0.000 1.351 106 N CA -0.106 52.856 53.050 -0.147 0.000 0.991 106 N CB 0.355 38.657 38.487 -0.309 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.578 117.335 115.700 0.095 0.000 2.430 107 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 107 S C 1.468 176.102 174.600 0.057 0.000 1.186 107 S CA -0.596 57.679 58.200 0.124 0.000 1.060 107 S CB 0.389 63.674 63.200 0.143 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.988 121.714 118.700 0.043 0.000 2.368 108 N HA 0.085 4.825 4.740 -0.000 0.000 0.176 108 N C 1.121 176.649 175.510 0.030 0.000 1.021 108 N CA 0.738 53.798 53.050 0.017 0.000 0.888 108 N CB -0.644 37.838 38.487 -0.009 0.000 0.995 108 N HN 0.728 nan 8.380 nan 0.000 0.437 109 G N -0.250 108.590 108.800 0.066 0.000 2.246 109 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G C -0.380 174.506 174.900 -0.023 0.000 1.055 109 G CA 0.286 45.445 45.100 0.099 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.893 120.753 119.914 -0.091 0.000 2.521 110 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 110 V C 0.875 176.643 176.094 -0.543 0.000 1.034 110 V CA -0.189 61.985 62.300 -0.211 0.000 1.045 110 V CB 1.491 33.243 31.823 -0.117 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.816 124.822 120.400 -0.656 0.000 2.367 111 D HA 0.093 4.733 4.640 -0.000 0.000 0.255 111 D C 1.047 177.076 176.300 -0.453 0.000 1.300 111 D CA -0.074 53.342 54.000 -0.974 0.000 0.959 111 D CB 0.714 41.221 40.800 -0.488 0.000 1.064 111 D HN 0.588 nan 8.370 nan 0.000 0.509 112 I N 0.983 121.349 120.570 -0.340 0.000 2.703 112 I HA -0.009 4.161 4.170 -0.000 0.000 0.259 112 I C 1.460 177.590 176.117 0.022 0.000 1.151 112 I CA 0.020 61.280 61.300 -0.066 0.000 1.470 112 I CB -0.091 37.920 38.000 0.018 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.896 120.663 118.700 0.111 0.000 2.331 113 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 113 N C 1.201 176.746 175.510 0.058 0.000 1.019 113 N CA 1.141 54.258 53.050 0.111 0.000 0.881 113 N CB -0.254 38.337 38.487 0.174 0.000 0.972 113 N HN 0.596 nan 8.380 nan 0.000 0.435 114 N N -0.198 118.525 118.700 0.038 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.096 176.604 175.510 -0.002 0.000 1.040 114 N CA 0.428 53.491 53.050 0.021 0.000 0.911 114 N CB 0.425 38.929 38.487 0.028 0.000 1.259 114 N HN 0.058 nan 8.380 nan 0.000 0.438 115 G N 0.478 109.257 108.800 -0.034 0.000 2.820 115 G HA2 0.456 4.416 3.960 -0.000 0.000 0.291 115 G HA3 0.456 4.416 3.960 -0.000 0.000 0.291 115 G C -0.273 174.601 174.900 -0.043 0.000 1.323 115 G CA -0.261 44.816 45.100 -0.038 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.807 113.871 115.700 -0.037 0.000 2.669 116 S HA 0.845 5.315 4.470 -0.000 0.000 0.270 116 S C 0.437 175.010 174.600 -0.046 0.000 1.225 116 S CA 0.313 58.493 58.200 -0.032 0.000 0.991 116 S CB 1.234 64.422 63.200 -0.021 0.000 0.987 116 S HN 2.468 nan 8.310 nan 0.000 0.552 117 G N -1.072 107.706 108.800 -0.037 0.000 2.371 117 G HA2 0.223 4.183 3.960 -0.000 0.000 0.663 117 G HA3 0.223 4.183 3.960 -0.000 0.000 0.663 117 G C -1.456 173.423 174.900 -0.034 0.000 1.311 117 G CA -0.493 44.583 45.100 -0.040 0.000 0.985 117 G HN 1.419 nan 8.290 nan 0.000 0.566 118 V N 0.520 120.416 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 118 V C 0.260 176.346 176.094 -0.012 0.000 1.023 118 V CA -0.697 61.591 62.300 -0.019 0.000 0.857 118 V CB 1.334 33.145 31.823 -0.019 0.000 0.985 118 V HN 0.982 nan 8.190 nan 0.000 0.443 119 L N 6.289 127.518 121.223 0.011 0.000 2.260 119 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 119 L C -0.041 176.872 176.870 0.072 0.000 1.057 119 L CA 0.286 55.154 54.840 0.047 0.000 0.811 119 L CB 0.405 42.523 42.059 0.099 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.597 125.042 120.400 0.077 0.000 2.274 120 K HA 0.711 5.031 4.320 -0.000 0.000 0.262 120 K C -1.589 175.129 176.600 0.197 0.000 0.961 120 K CA -0.732 55.621 56.287 0.109 0.000 0.833 120 K CB 2.489 34.992 32.500 0.004 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.592 123.691 119.914 0.309 0.000 2.697 121 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 121 V C -1.101 175.182 176.094 0.315 0.000 1.115 121 V CA -0.831 61.653 62.300 0.306 0.000 0.912 121 V CB 1.452 33.409 31.823 0.223 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.948 126.330 119.300 0.137 0.000 2.593 122 C HA 0.571 5.031 4.460 -0.000 0.000 0.409 122 C C 1.177 176.191 174.990 0.041 0.000 1.304 122 C CA 0.384 59.274 59.018 -0.213 0.000 2.007 122 C CB -0.376 27.160 27.740 -0.342 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.240 121.136 119.950 -0.090 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.040 175.737 175.800 -0.039 0.000 1.026 123 F CA -0.354 57.614 58.000 -0.053 0.000 1.188 123 F CB -0.018 38.944 39.000 -0.062 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.914 121.000 120.400 -0.525 0.000 2.964 124 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 124 D C -1.223 174.887 176.300 -0.316 0.000 1.223 124 D CA -0.232 53.582 54.000 -0.310 0.000 0.889 124 D CB 2.455 43.122 40.800 -0.222 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.492 122.919 120.570 -0.238 0.000 2.330 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 125 I C -0.491 175.467 176.117 -0.264 0.000 1.001 125 I CA -0.966 60.124 61.300 -0.350 0.000 1.193 125 I CB 1.706 39.469 38.000 -0.395 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.041 124.798 119.914 -0.262 0.000 2.334 126 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 126 V C 0.188 176.182 176.094 -0.167 0.000 1.016 126 V CA -0.450 61.746 62.300 -0.173 0.000 0.832 126 V CB 1.390 33.138 31.823 -0.126 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.215 118.688 114.554 -0.136 0.000 2.743 127 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 127 T C 0.377 175.032 174.700 -0.074 0.000 0.945 127 T CA -0.306 61.731 62.100 -0.106 0.000 1.030 127 T CB 0.840 69.652 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.019 114.500 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 -0.000 0.000 0.290 128 T C 0.257 174.939 174.700 -0.030 0.000 1.052 128 T CA -0.911 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.742 70.587 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.030 115.716 115.700 -0.025 0.000 2.753 129 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 129 S C 1.643 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.565 63.754 63.200 -0.018 0.000 1.278 129 S HN 1.099 nan 8.310 nan 0.000 0.549 130 G N 0.235 109.029 108.800 -0.011 0.000 2.422 130 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 130 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 130 G C 1.340 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.393 46.488 45.100 -0.008 0.000 0.775 130 G HN 0.911 nan 8.290 nan 0.000 0.545 131 T N -2.112 112.435 114.554 -0.011 0.000 2.818 131 T HA 0.474 4.824 4.350 -0.000 0.000 0.246 131 T C 1.252 175.943 174.700 -0.015 0.000 1.036 131 T CA 1.065 63.158 62.100 -0.012 0.000 1.160 131 T CB 0.089 68.951 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.447 109.235 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 132 G C -1.361 173.521 174.900 -0.031 0.000 1.283 132 G CA -0.581 44.504 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.364 121.255 119.914 -0.038 0.000 2.521 133 V HA 0.254 4.373 4.120 -0.000 0.000 0.286 133 V C 1.693 177.761 176.094 -0.043 0.000 1.034 133 V CA 0.916 63.187 62.300 -0.048 0.000 1.045 133 V CB 0.629 32.416 31.823 -0.060 0.000 0.974 133 V HN 1.028 nan 8.190 nan 0.000 0.480 134 T N 0.614 115.141 114.554 -0.045 0.000 3.004 134 T HA 0.155 4.505 4.350 -0.000 0.000 0.243 134 T C 0.652 175.326 174.700 -0.043 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.250 69.097 68.868 -0.035 0.000 0.876 134 T HN 0.820 nan 8.240 nan 0.000 0.449 135 S N -0.427 115.242 115.700 -0.053 0.000 2.550 135 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 135 S C -1.098 173.459 174.600 -0.071 0.000 1.145 135 S CA -0.751 57.416 58.200 -0.055 0.000 0.852 135 S CB 1.939 65.109 63.200 -0.049 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.915 115.429 114.554 -0.067 0.000 2.848 136 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 136 T C -1.529 173.133 174.700 -0.064 0.000 0.995 136 T CA -0.538 61.516 62.100 -0.076 0.000 0.970 136 T CB 1.145 69.970 68.868 -0.072 0.000 0.976 136 T HN 0.794 nan 8.240 nan 0.000 0.441 137 K N 5.532 125.886 120.400 -0.078 0.000 2.507 137 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 137 K C -2.821 173.747 176.600 -0.053 0.000 0.943 137 K CA -2.238 54.013 56.287 -0.060 0.000 0.808 137 K CB 1.826 34.287 32.500 -0.065 0.000 1.142 137 K HN 0.334 nan 8.250 nan 0.000 0.426 138 P HA 0.194 nan 4.420 nan 0.000 0.286 138 P C -0.194 177.108 177.300 0.004 0.000 1.261 138 P CA -0.624 62.476 63.100 -0.000 0.000 0.821 138 P CB 0.704 32.418 31.700 0.024 0.000 1.013 139 I N 2.634 123.215 120.570 0.019 0.000 2.618 139 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 139 I C 1.001 177.137 176.117 0.032 0.000 1.146 139 I CA -0.181 61.138 61.300 0.032 0.000 1.425 139 I CB 0.609 38.638 38.000 0.049 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.114 125.042 119.914 0.024 0.000 2.599 140 V HA 0.033 4.153 4.120 -0.000 0.000 0.300 140 V C 0.341 176.444 176.094 0.014 0.000 1.034 140 V CA -0.606 61.702 62.300 0.014 0.000 1.115 140 V CB -0.162 31.667 31.823 0.011 0.000 0.934 140 V HN 0.742 nan 8.190 nan 0.000 0.485 141 Q N 3.302 123.103 119.800 0.001 0.000 2.423 141 Q HA 0.306 4.646 4.340 -0.000 0.000 0.235 141 Q C 0.068 176.064 176.000 -0.006 0.000 1.100 141 Q CA -0.157 55.642 55.803 -0.006 0.000 0.908 141 Q CB 0.672 29.397 28.738 -0.022 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.493 116.047 114.554 -0.000 0.000 2.814 142 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 142 T C 0.241 174.936 174.700 -0.008 0.000 0.956 142 T CA -0.202 61.898 62.100 -0.000 0.000 1.123 142 T CB 0.598 69.471 68.868 0.008 0.000 0.902 142 T HN 0.292 nan 8.240 nan 0.000 0.528 143 S N 3.030 118.725 115.700 -0.009 0.000 2.406 143 S HA 0.256 4.726 4.470 -0.000 0.000 0.224 143 S C 0.287 174.882 174.600 -0.009 0.000 1.426 143 S CA -0.819 57.373 58.200 -0.012 0.000 1.179 143 S CB 0.442 63.634 63.200 -0.014 0.000 1.042 143 S HN 0.716 nan 8.310 nan 0.000 0.479 144 T N 4.299 118.848 114.554 -0.008 0.000 2.769 144 T HA 0.405 4.755 4.350 -0.000 0.000 0.293 144 T C -0.048 174.648 174.700 -0.007 0.000 0.931 144 T CA 0.067 62.164 62.100 -0.005 0.000 1.139 144 T CB -0.112 68.755 68.868 -0.002 0.000 0.881 144 T HN 0.348 nan 8.240 nan 0.000 0.532 145 L N 2.321 123.540 121.223 -0.006 0.000 2.350 145 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 145 L C 1.092 177.959 176.870 -0.005 0.000 1.015 145 L CA -0.918 53.918 54.840 -0.006 0.000 0.821 145 L CB 2.048 44.102 42.059 -0.008 0.000 1.370 145 L HN 0.418 nan 8.230 nan 0.000 0.416 146 D N -0.280 120.117 120.400 -0.005 0.000 2.214 146 D HA 0.019 4.659 4.640 -0.000 0.000 0.217 146 D C 0.142 176.439 176.300 -0.005 0.000 0.973 146 D CA 0.955 54.953 54.000 -0.004 0.000 0.880 146 D CB 0.787 41.586 40.800 -0.003 0.000 1.031 146 D HN 0.320 nan 8.370 nan 0.000 0.468 147 S N -0.836 114.860 115.700 -0.007 0.000 2.546 147 S HA 0.597 5.067 4.470 -0.000 0.000 0.272 147 S C -1.258 173.336 174.600 -0.009 0.000 1.140 147 S CA -0.716 57.479 58.200 -0.008 0.000 0.920 147 S CB 0.801 63.996 63.200 -0.008 0.000 1.083 147 S HN 0.076 nan 8.310 nan 0.000 0.476 148 I N 2.924 123.488 120.570 -0.011 0.000 2.436 148 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 148 I C -0.135 175.974 176.117 -0.013 0.000 1.010 148 I CA -0.558 60.735 61.300 -0.011 0.000 1.098 148 I CB 2.128 40.121 38.000 -0.012 0.000 1.266 148 I HN 0.538 nan 8.210 nan 0.000 0.434 149 S N 6.092 121.785 115.700 -0.012 0.000 2.474 149 S HA 0.558 5.028 4.470 -0.000 0.000 0.320 149 S C -0.856 173.736 174.600 -0.013 0.000 1.067 149 S CA -0.454 57.738 58.200 -0.013 0.000 1.127 149 S CB 0.692 63.885 63.200 -0.012 0.000 0.971 149 S HN 0.427 nan 8.310 nan 0.000 0.472 150 V N 5.556 125.461 119.914 -0.014 0.000 2.864 150 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 150 V C 0.252 176.338 176.094 -0.014 0.000 1.073 150 V CA -0.681 61.611 62.300 -0.014 0.000 0.956 150 V CB 2.137 33.952 31.823 -0.013 0.000 1.023 150 V HN 0.937 nan 8.190 nan 0.000 0.435 151 N N 2.134 120.827 118.700 -0.013 0.000 2.240 151 N HA 0.122 4.862 4.740 -0.000 0.000 0.187 151 N C -0.257 175.245 175.510 -0.013 0.000 1.042 151 N CA 0.836 53.878 53.050 -0.013 0.000 0.861 151 N CB 0.275 38.755 38.487 -0.011 0.000 1.026 151 N HN 0.713 nan 8.380 nan 0.000 0.441 152 D N -0.043 120.349 120.400 -0.012 0.000 2.601 152 D HA 0.381 5.021 4.640 -0.000 0.000 0.230 152 D C -0.677 175.616 176.300 -0.011 0.000 1.106 152 D CA -0.259 53.734 54.000 -0.012 0.000 0.873 152 D CB 3.024 43.818 40.800 -0.010 0.000 1.515 152 D HN -0.058 nan 8.370 nan 0.000 0.468 153 M N 0.507 120.100 119.600 -0.011 0.000 2.484 153 M HA 0.308 4.788 4.480 -0.000 0.000 0.289 153 M C -1.663 174.631 176.300 -0.010 0.000 1.206 153 M CA -0.335 54.959 55.300 -0.011 0.000 0.892 153 M CB 2.639 35.231 32.600 -0.012 0.000 1.712 153 M HN 0.181 nan 8.290 nan 0.000 0.462 154 T N 2.630 117.178 114.554 -0.009 0.000 2.890 154 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 154 T C -1.114 173.581 174.700 -0.009 0.000 0.993 154 T CA -0.525 61.570 62.100 -0.008 0.000 0.979 154 T CB 1.454 70.317 68.868 -0.008 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.426 123.335 119.914 -0.008 0.000 2.384 155 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 155 V C 1.235 177.325 176.094 -0.006 0.000 1.020 155 V CA -0.470 61.826 62.300 -0.007 0.000 0.850 155 V CB 1.543 33.362 31.823 -0.006 0.000 0.987 155 V HN 1.070 nan 8.190 nan 0.000 0.436 156 S N 2.894 118.589 115.700 -0.007 0.000 2.470 156 S HA 0.128 4.598 4.470 -0.000 0.000 0.222 156 S C 1.349 175.946 174.600 -0.005 0.000 1.024 156 S CA 0.510 58.706 58.200 -0.006 0.000 0.931 156 S CB 0.377 63.572 63.200 -0.008 0.000 0.791 156 S HN 0.802 nan 8.310 nan 0.000 0.513 157 G N 0.825 109.622 108.800 -0.005 0.000 2.548 157 G HA2 0.616 4.576 3.960 -0.000 0.000 0.221 157 G HA3 0.616 4.576 3.960 -0.000 0.000 0.221 157 G C -0.168 174.731 174.900 -0.002 0.000 1.796 157 G CA 0.114 45.212 45.100 -0.003 0.000 0.889 157 G HN 0.499 nan 8.290 nan 0.000 0.599 158 S N -1.523 114.177 115.700 -0.001 0.000 2.587 158 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 158 S C -1.557 173.042 174.600 -0.001 0.000 1.154 158 S CA -0.515 57.685 58.200 -0.001 0.000 0.824 158 S CB 1.513 64.714 63.200 0.001 0.000 1.118 158 S HN 0.349 nan 8.310 nan 0.000 0.462 159 I N 1.696 122.265 120.570 -0.002 0.000 2.404 159 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 159 I C -0.870 175.246 176.117 -0.001 0.000 0.992 159 I CA -0.428 60.871 61.300 -0.003 0.000 1.149 159 I CB 1.680 39.677 38.000 -0.005 0.000 1.315 159 I HN 0.564 nan 8.210 nan 0.000 0.446 160 D N 6.498 126.897 120.400 -0.001 0.000 2.467 160 D HA 0.364 5.004 4.640 -0.000 0.000 0.220 160 D C -0.522 175.776 176.300 -0.003 0.000 1.103 160 D CA -0.389 53.611 54.000 0.000 0.000 0.886 160 D CB 0.858 41.659 40.800 0.003 0.000 1.025 160 D HN 0.297 nan 8.370 nan 0.000 0.514 161 V N 2.114 122.025 119.914 -0.004 0.000 2.617 161 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 161 V C -2.268 173.820 176.094 -0.009 0.000 1.048 161 V CA -2.071 60.224 62.300 -0.009 0.000 0.964 161 V CB 0.992 32.807 31.823 -0.014 0.000 1.004 161 V HN 0.369 nan 8.190 nan 0.000 0.466 162 P HA 0.296 nan 4.420 nan 0.000 0.267 162 P C -0.617 176.675 177.300 -0.013 0.000 1.209 162 P CA 0.056 63.150 63.100 -0.010 0.000 0.763 162 P CB 0.718 32.409 31.700 -0.015 0.000 0.816 163 V N 4.462 124.378 119.914 0.003 0.000 2.483 163 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 163 V C 0.170 176.287 176.094 0.039 0.000 1.035 163 V CA -0.418 61.891 62.300 0.015 0.000 0.896 163 V CB 1.406 33.244 31.823 0.026 0.000 0.986 163 V HN 0.472 nan 8.190 nan 0.000 0.447 164 Q N 2.145 121.984 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 164 Q C -0.737 175.479 176.000 0.359 0.000 1.035 164 Q CA -0.513 55.394 55.803 0.174 0.000 0.781 164 Q CB 2.710 31.504 28.738 0.094 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.029 114.697 114.554 0.286 0.000 2.895 165 T HA 0.794 5.144 4.350 -0.000 0.000 0.283 165 T C -0.637 174.074 174.700 0.019 0.000 1.014 165 T CA -0.770 61.438 62.100 0.181 0.000 1.037 165 T CB 1.472 70.392 68.868 0.086 0.000 1.006 165 T HN 0.384 nan 8.240 nan 0.000 0.468 166 L N 1.545 122.649 121.223 -0.199 0.000 2.482 166 L HA 0.631 4.971 4.340 -0.000 0.000 0.263 166 L C -0.894 175.839 176.870 -0.228 0.000 0.957 166 L CA -0.239 54.356 54.840 -0.407 0.000 0.836 166 L CB 2.731 44.089 42.059 -1.168 0.000 1.324 166 L HN 0.942 nan 8.230 nan 0.000 0.406 167 T N 3.531 117.998 114.554 -0.146 0.000 3.064 167 T HA 0.438 4.788 4.350 -0.000 0.000 0.367 167 T C -0.760 173.911 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.069 0.000 1.133 167 T CB 0.817 69.661 68.868 -0.040 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.480 123.370 119.914 -0.040 0.000 2.406 168 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 168 V C 0.422 176.541 176.094 0.042 0.000 1.043 168 V CA -0.722 61.578 62.300 0.001 0.000 0.915 168 V CB 1.172 32.997 31.823 0.002 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.093 124.324 120.200 0.052 0.000 1.893 169 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 169 E C 1.142 177.794 176.600 0.086 0.000 1.129 169 E CA 0.006 56.445 56.400 0.065 0.000 0.904 169 E CB 1.233 30.962 29.700 0.049 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.009 125.888 122.820 0.098 0.000 2.032 170 A HA 0.032 4.352 4.320 -0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.406 53.509 52.037 0.111 0.000 0.645 170 A CB -0.342 18.735 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.557 106.288 108.800 0.074 0.000 2.541 171 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 171 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 171 G C 0.060 174.957 174.900 -0.005 0.000 1.286 171 G CA -0.041 45.085 45.100 0.044 0.000 0.894 171 G HN 0.762 nan 8.290 nan 0.000 0.575 172 N N -0.911 117.765 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.486 4.740 -0.000 0.000 0.242 172 N C 1.550 176.998 175.510 -0.103 0.000 0.983 172 N CA 3.234 56.222 53.050 -0.103 0.000 0.934 172 N CB -1.025 37.350 38.487 -0.187 0.000 1.115 172 N HN 2.648 nan 8.380 nan 0.000 0.593 173 G N -0.502 108.268 108.800 -0.050 0.000 2.183 173 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.168 173 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.168 173 G C -0.419 174.487 174.900 0.011 0.000 1.008 173 G CA 0.123 45.208 45.100 -0.026 0.000 0.677 173 G HN 0.344 nan 8.290 nan 0.000 0.498 174 L N 1.201 122.442 121.223 0.029 0.000 2.307 174 L HA 0.819 5.159 4.340 -0.000 0.000 0.282 174 L C 0.019 176.970 176.870 0.135 0.000 1.051 174 L CA -0.564 54.337 54.840 0.101 0.000 0.804 174 L CB 1.667 43.803 42.059 0.128 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.601 124.515 119.800 0.190 0.000 2.353 175 Q HA 0.612 4.952 4.340 -0.000 0.000 0.268 175 Q C -1.960 174.172 176.000 0.221 0.000 1.045 175 Q CA -0.720 55.195 55.803 0.185 0.000 0.811 175 Q CB 1.698 30.551 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.664 123.969 121.223 0.136 0.000 2.362 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 176 L C -0.493 176.418 176.870 0.067 0.000 0.998 176 L CA -0.776 54.100 54.840 0.059 0.000 0.820 176 L CB 2.043 44.093 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.083 123.943 119.800 0.100 0.000 2.425 177 Q HA 0.462 4.802 4.340 -0.000 0.000 0.254 177 Q C -1.427 174.604 176.000 0.052 0.000 1.032 177 Q CA -0.688 55.176 55.803 0.100 0.000 0.798 177 Q CB 1.477 30.352 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.268 123.499 121.223 0.013 0.000 2.325 178 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 178 L C 0.179 177.155 176.870 0.177 0.000 1.054 178 L CA -0.062 54.832 54.840 0.089 0.000 0.804 178 L CB 1.839 43.942 42.059 0.074 0.000 1.200 178 L HN 0.375 nan 8.230 nan 0.000 0.436 179 T N 2.265 116.947 114.554 0.213 0.000 3.008 179 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 179 T C -0.497 174.281 174.700 0.129 0.000 1.020 179 T CA -0.724 61.488 62.100 0.188 0.000 1.043 179 T CB 0.767 69.694 68.868 0.098 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.401 123.872 120.400 0.118 0.000 2.234 180 K HA 0.413 4.733 4.320 -0.000 0.000 0.277 180 K C -0.696 175.847 176.600 -0.095 0.000 1.038 180 K CA -0.618 55.594 56.287 -0.126 0.000 0.888 180 K CB 0.605 32.780 32.500 -0.541 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.187 123.538 120.400 -0.081 0.000 2.345 181 K HA 0.145 4.465 4.320 -0.000 0.000 0.255 181 K C -0.379 176.186 176.600 -0.058 0.000 0.934 181 K CA -0.746 55.510 56.287 -0.051 0.000 0.801 181 K CB 1.314 33.801 32.500 -0.022 0.000 1.137 181 K HN 0.802 nan 8.250 nan 0.000 0.424 182 N N 2.510 121.178 118.700 -0.054 0.000 2.741 182 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 182 N C -0.761 174.707 175.510 -0.070 0.000 1.115 182 N CA 0.943 53.962 53.050 -0.051 0.000 0.724 182 N CB -1.110 37.354 38.487 -0.038 0.000 1.090 182 N HN 0.946 nan 8.380 nan 0.000 0.558 183 N N -1.740 116.899 118.700 -0.101 0.000 2.693 183 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 183 N C 0.035 175.481 175.510 -0.106 0.000 1.119 183 N CA 1.536 54.510 53.050 -0.126 0.000 0.717 183 N CB -0.630 37.799 38.487 -0.096 0.000 1.071 183 N HN 0.793 nan 8.380 nan 0.000 0.555 184 D N -0.683 119.662 120.400 -0.091 0.000 3.018 184 D HA 0.138 4.778 4.640 -0.000 0.000 0.198 184 D C -0.096 176.199 176.300 -0.010 0.000 1.474 184 D CA -0.214 53.762 54.000 -0.040 0.000 1.429 184 D CB 0.080 40.854 40.800 -0.043 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.507 123.744 121.223 0.022 0.000 2.319 185 L HA 0.511 4.850 4.340 -0.000 0.000 0.280 185 L C -1.162 175.597 176.870 -0.185 0.000 1.099 185 L CA -0.123 54.706 54.840 -0.018 0.000 0.828 185 L CB 1.164 43.267 42.059 0.073 0.000 1.150 185 L HN 0.006 nan 8.230 nan 0.000 0.442 186 V N 6.695 126.378 119.914 -0.385 0.000 2.588 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 186 V C -0.082 175.861 176.094 -0.251 0.000 1.042 186 V CA -0.569 61.518 62.300 -0.356 0.000 0.877 186 V CB 1.698 33.208 31.823 -0.522 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.536 125.061 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 187 I C -0.398 175.726 176.117 0.013 0.000 1.007 187 I CA -0.709 60.575 61.300 -0.027 0.000 1.167 187 I CB 1.812 39.798 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.323 127.238 119.914 0.001 0.000 2.461 188 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 188 V C 0.356 176.313 176.094 -0.227 0.000 1.047 188 V CA -0.489 61.752 62.300 -0.099 0.000 0.955 188 V CB 0.963 32.692 31.823 -0.157 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.142 124.539 120.500 -0.172 0.000 2.265 189 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 189 R C -1.149 174.985 176.300 -0.275 0.000 0.969 189 R CA -0.399 55.602 56.100 -0.164 0.000 0.832 189 R CB 1.217 31.572 30.300 0.092 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.504 123.306 119.950 -0.247 0.000 2.427 190 F HA 0.334 4.861 4.527 -0.000 0.000 0.352 190 F C 0.120 175.613 175.800 -0.512 0.000 1.100 190 F CA 0.328 58.226 58.000 -0.171 0.000 1.191 190 F CB 0.450 39.455 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.311 120.425 119.950 0.274 0.000 2.662 191 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 191 F C 0.517 176.402 175.800 0.141 0.000 1.113 191 F CA -0.669 57.434 58.000 0.171 0.000 0.951 191 F CB 1.617 40.680 39.000 0.106 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.742 109.734 108.800 0.320 0.000 2.482 192 G HA2 0.169 4.129 3.960 -0.000 0.000 0.214 192 G HA3 0.169 4.129 3.960 -0.000 0.000 0.214 192 G C -1.202 173.772 174.900 0.124 0.000 1.271 192 G CA -0.498 44.709 45.100 0.180 0.000 0.944 192 G HN 0.993 nan 8.290 nan 0.000 0.568 193 S N -0.966 114.774 115.700 0.066 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.321 174.261 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.373 58.200 0.030 0.000 1.072 193 S CB 1.609 64.826 63.200 0.028 0.000 1.097 193 S HN 1.614 nan 8.310 nan 0.000 0.468 194 V N 4.402 124.269 119.914 -0.079 0.000 2.614 194 V HA 0.736 4.856 4.120 -0.000 0.000 0.291 194 V C -0.097 175.866 176.094 -0.218 0.000 1.049 194 V CA 0.428 62.611 62.300 -0.195 0.000 1.038 194 V CB 1.142 32.744 31.823 -0.368 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.496 119.052 115.700 -0.239 0.000 2.541 195 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 195 S C -0.580 173.870 174.600 -0.249 0.000 1.133 195 S CA -0.652 57.415 58.200 -0.222 0.000 0.876 195 S CB 1.244 64.356 63.200 -0.148 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.409 118.140 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.265 196 N C -1.269 174.045 175.510 -0.327 0.000 1.100 196 N CA 0.931 53.828 53.050 -0.255 0.000 0.715 196 N CB -1.259 37.110 38.487 -0.196 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.030 120.353 120.570 -0.411 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.976 174.883 176.117 -0.430 0.000 1.219 197 I CA -0.339 60.661 61.300 -0.499 0.000 1.030 197 I CB 1.942 39.496 38.000 -0.744 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.456 124.046 119.800 -0.350 0.000 2.297 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 198 Q C -1.028 175.080 176.000 0.181 0.000 1.051 198 Q CA -1.197 54.509 55.803 -0.161 0.000 0.869 198 Q CB 1.893 30.375 28.738 -0.425 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.346 120.189 120.400 0.225 0.000 2.412 199 K HA 0.334 4.654 4.320 -0.000 0.000 0.281 199 K C 0.556 177.082 176.600 -0.125 0.000 1.027 199 K CA 0.457 56.825 56.287 0.135 0.000 0.989 199 K CB 0.223 32.819 32.500 0.159 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.366 110.667 108.800 -0.831 0.000 2.179 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G C -0.761 173.811 174.900 -0.546 0.000 0.977 200 G CA -0.105 44.215 45.100 -1.300 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.001 122.086 121.300 -0.358 0.000 2.315 201 W HA 0.628 5.288 4.660 -0.000 0.000 0.316 201 W C 0.605 177.049 176.519 -0.125 0.000 1.211 201 W CA -0.748 56.493 57.345 -0.173 0.000 1.201 201 W CB 0.563 29.956 29.460 -0.112 0.000 1.184 201 W HN 0.223 nan 8.180 nan 0.000 0.544 202 N N 2.664 121.414 118.700 0.083 0.000 2.492 202 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 202 N C -0.269 175.329 175.510 0.146 0.000 1.215 202 N CA 0.043 53.135 53.050 0.071 0.000 0.923 202 N CB 0.440 38.963 38.487 0.060 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.475 122.139 119.600 0.108 0.000 2.146 203 M HA 0.055 4.535 4.480 -0.000 0.000 0.352 203 M C 1.630 178.021 176.300 0.153 0.000 1.343 203 M CA -0.347 55.018 55.300 0.109 0.000 1.115 203 M CB 1.065 33.724 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.666 118.439 115.700 0.122 0.000 2.381 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 204 S C 1.154 175.839 174.600 0.142 0.000 1.052 204 S CA 1.190 59.464 58.200 0.123 0.000 1.068 204 S CB -1.046 62.190 63.200 0.059 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.299 110.177 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 -0.000 0.000 0.264 205 G HA3 0.409 4.369 3.960 -0.000 0.000 0.264 205 G C -0.169 174.860 174.900 0.214 0.000 1.460 205 G CA -0.057 45.122 45.100 0.131 0.000 1.060 205 G HN 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.153 114.812 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 -0.000 0.000 0.316 206 T C -0.591 174.324 174.700 0.359 0.000 1.079 206 T CA 0.337 62.559 62.100 0.204 0.000 1.131 206 T CB 0.528 69.465 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.196 122.513 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 -0.000 0.000 0.347 207 W C -0.367 176.172 176.519 0.033 0.000 1.136 207 W CA -1.316 56.051 57.345 0.037 0.000 1.286 207 W CB 0.347 29.830 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.207 123.247 119.914 0.210 0.000 2.585 208 V HA -0.075 4.045 4.120 -0.000 0.000 0.296 208 V C -0.038 176.167 176.094 0.186 0.000 1.035 208 V CA -0.331 62.054 62.300 0.141 0.000 1.084 208 V CB -0.314 31.567 31.823 0.097 0.000 0.953 208 V HN 0.349 nan 8.190 nan 0.000 0.483 209 D N 3.150 123.641 120.400 0.152 0.000 2.423 209 D HA 0.098 4.738 4.640 -0.000 0.000 0.238 209 D C 1.182 177.624 176.300 0.236 0.000 1.142 209 D CA -0.070 54.036 54.000 0.178 0.000 0.884 209 D CB 0.472 41.360 40.800 0.147 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.936 122.552 120.500 0.193 0.000 2.119 210 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 210 R C -0.858 175.546 176.300 0.173 0.000 1.146 210 R CA 1.381 57.581 56.100 0.167 0.000 0.962 210 R CB -0.713 29.661 30.300 0.123 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.065 nan 4.420 nan 0.000 0.230 211 P C 0.180 177.481 177.300 0.001 0.000 1.158 211 P CA 1.139 64.296 63.100 0.096 0.000 0.769 211 P CB 0.107 31.862 31.700 0.092 0.000 0.807 212 F N -1.246 118.763 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 -0.000 0.000 0.304 212 F C 1.234 177.148 175.800 0.190 0.000 1.094 212 F CA -0.414 57.667 58.000 0.136 0.000 1.275 212 F CB 0.182 39.259 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.436 123.104 120.500 0.280 0.000 2.442 213 R HA 0.152 4.492 4.340 -0.000 0.000 0.291 213 R C -2.355 174.060 176.300 0.191 0.000 1.069 213 R CA -1.417 54.803 56.100 0.200 0.000 1.022 213 R CB -0.109 30.282 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.141 nan 4.420 nan 0.000 0.280 214 P C -0.324 177.041 177.300 0.108 0.000 1.272 214 P CA -0.348 62.864 63.100 0.187 0.000 0.819 214 P CB 1.001 32.799 31.700 0.163 0.000 1.122 215 A N 0.496 123.379 122.820 0.106 0.000 1.929 215 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 215 A C 1.202 178.817 177.584 0.053 0.000 1.176 215 A CA 1.720 53.799 52.037 0.071 0.000 0.628 215 A CB -0.995 18.045 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.502 121.349 122.820 0.052 0.000 2.435 216 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 216 A C -0.211 177.375 177.584 0.004 0.000 1.147 216 A CA -0.204 51.849 52.037 0.027 0.000 0.775 216 A CB 0.730 19.747 19.000 0.028 0.000 1.340 216 A HN 0.924 nan 8.150 nan 0.000 0.427 217 V N 1.713 121.619 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 217 V C -0.533 175.531 176.094 -0.050 0.000 1.009 217 V CA 0.354 62.634 62.300 -0.034 0.000 1.091 217 V CB 0.301 32.110 31.823 -0.023 0.000 0.960 217 V HN 0.709 nan 8.190 nan 0.000 0.476 218 Q N 5.087 124.829 119.800 -0.097 0.000 2.340 218 Q HA 0.374 4.714 4.340 -0.000 0.000 0.259 218 Q C -0.204 175.752 176.000 -0.073 0.000 0.964 218 Q CA -0.067 55.664 55.803 -0.120 0.000 0.900 218 Q CB 1.633 30.199 28.738 -0.287 0.000 1.228 218 Q HN 0.784 nan 8.270 nan 0.000 0.449 219 S N 3.795 119.476 115.700 -0.032 0.000 2.400 219 S HA 0.373 4.843 4.470 -0.000 0.000 0.295 219 S C 0.125 174.742 174.600 0.029 0.000 1.113 219 S CA -0.413 57.816 58.200 0.047 0.000 1.064 219 S CB 0.078 63.203 63.200 -0.124 0.000 0.990 219 S HN 0.364 nan 8.310 nan 0.000 0.502 220 L N 3.989 125.286 121.223 0.124 0.000 2.305 220 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 220 L C -0.361 176.575 176.870 0.110 0.000 1.013 220 L CA -0.893 54.016 54.840 0.115 0.000 0.819 220 L CB 1.401 43.548 42.059 0.146 0.000 1.227 220 L HN 0.287 nan 8.230 nan 0.000 0.417 221 V N 2.521 122.413 119.914 -0.036 0.000 2.530 221 V HA 0.605 4.725 4.120 -0.000 0.000 0.282 221 V C 0.773 176.593 176.094 -0.457 0.000 1.048 221 V CA -0.210 61.938 62.300 -0.253 0.000 0.997 221 V CB 1.084 32.781 31.823 -0.210 0.000 0.987 221 V HN 0.898 nan 8.190 nan 0.000 0.477 222 G N 2.303 110.371 108.800 -1.220 0.000 3.013 222 G HA2 0.611 4.571 3.960 -0.000 0.000 0.278 222 G HA3 0.611 4.571 3.960 -0.000 0.000 0.278 222 G C -1.421 172.786 174.900 -1.156 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.684 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.716 117.912 119.070 -0.738 0.000 2.894 223 H HA 0.398 4.954 4.556 -0.000 0.000 0.367 223 H C -1.297 173.972 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.287 56.048 -0.308 0.000 1.180 223 H CB 1.917 31.586 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.423 122.129 119.950 -0.407 0.000 2.413 224 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 224 F C 1.059 176.710 175.800 -0.249 0.000 1.122 224 F CA -0.368 57.503 58.000 -0.214 0.000 1.160 224 F CB 0.688 39.597 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.894 125.797 122.820 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 -0.000 0.000 0.247 225 A C 1.364 179.027 177.584 0.133 0.000 1.067 225 A CA 0.608 52.743 52.037 0.165 0.000 0.757 225 A CB -0.712 18.375 19.000 0.145 0.000 0.996 225 A HN 1.553 nan 8.150 nan 0.000 0.504 226 G N 2.207 111.096 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G C 0.403 175.364 174.900 0.102 0.000 0.977 226 G CA 0.757 45.924 45.100 0.111 0.000 0.641 226 G HN 0.957 nan 8.290 nan 0.000 0.533 227 R N -0.535 120.036 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.017 176.422 176.300 0.176 0.000 1.351 227 R CA -0.183 55.970 56.100 0.089 0.000 1.052 227 R CB 0.508 30.823 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.152 119.340 120.400 0.153 0.000 2.479 228 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 228 D C -0.228 176.195 176.300 0.205 0.000 1.177 228 D CA -0.216 53.921 54.000 0.228 0.000 0.830 228 D CB 0.214 41.095 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.048 113.593 114.554 0.146 0.000 2.875 229 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 229 T C 0.304 175.191 174.700 0.312 0.000 0.995 229 T CA -0.607 61.613 62.100 0.200 0.000 1.060 229 T CB 1.820 70.759 68.868 0.119 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.551 117.445 115.700 0.324 0.000 2.671 230 S HA 0.910 5.380 4.470 -0.000 0.000 0.299 230 S C -0.868 173.864 174.600 0.221 0.000 1.116 230 S CA -1.074 57.230 58.200 0.174 0.000 0.912 230 S CB 1.352 64.600 63.200 0.080 0.000 1.130 230 S HN 1.083 nan 8.310 nan 0.000 0.501 231 F N -1.498 118.303 119.950 -0.248 0.000 2.664 231 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 231 F C -0.894 174.708 175.800 -0.331 0.000 1.108 231 F CA -0.904 56.887 58.000 -0.348 0.000 0.957 231 F CB 1.471 40.108 39.000 -0.604 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.421 120.283 119.070 -0.347 0.000 2.954 232 H HA 0.656 5.212 4.556 -0.000 0.000 0.361 232 H C -2.109 173.159 175.328 -0.100 0.000 1.122 232 H CA -1.062 54.822 56.048 -0.273 0.000 1.217 232 H CB 2.186 31.830 29.762 -0.196 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.716 121.282 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.944 175.252 176.117 0.131 0.000 1.001 233 I CA -0.691 60.649 61.300 0.066 0.000 1.119 233 I CB 1.791 39.955 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.031 127.526 120.400 0.159 0.000 2.380 234 D HA 0.396 5.036 4.640 -0.000 0.000 0.230 234 D C -0.114 176.212 176.300 0.042 0.000 1.154 234 D CA 0.183 54.266 54.000 0.138 0.000 0.859 234 D CB 1.079 42.015 40.800 0.227 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.405 123.949 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 -0.000 0.000 0.297 235 I C 0.636 176.686 176.117 -0.112 0.000 1.143 235 I CA -0.600 60.632 61.300 -0.115 0.000 1.271 235 I CB -0.041 37.839 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.762 126.402 118.700 -0.100 0.000 2.415 236 N HA 0.083 4.822 4.740 -0.000 0.000 0.248 236 N C -1.621 173.855 175.510 -0.057 0.000 1.271 236 N CA -1.156 51.850 53.050 -0.074 0.000 0.913 236 N CB 0.393 38.828 38.487 -0.088 0.000 1.129 236 N HN 0.220 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.717 178.045 177.300 0.048 0.000 1.147 237 P CA 1.055 64.169 63.100 0.023 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.031 117.693 118.700 0.039 0.000 2.461 238 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 238 N C 1.330 176.936 175.510 0.161 0.000 1.134 238 N CA 1.019 54.142 53.050 0.123 0.000 0.878 238 N CB -0.798 37.797 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.059 108.867 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G C 0.013 174.700 174.900 -0.356 0.000 0.987 239 G CA 0.288 45.394 45.100 0.009 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.267 115.442 115.700 -0.875 0.000 2.531 240 S HA 0.604 5.074 4.470 -0.000 0.000 0.279 240 S C 0.054 174.303 174.600 -0.585 0.000 1.305 240 S CA -0.239 57.134 58.200 -1.379 0.000 1.058 240 S CB 1.358 63.706 63.200 -1.419 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.094 123.400 120.570 -0.440 0.000 2.330 241 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 241 I C 0.154 176.236 176.117 -0.057 0.000 1.025 241 I CA -0.176 61.038 61.300 -0.143 0.000 1.197 241 I CB 1.139 39.121 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.365 119.918 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.437 174.264 174.700 0.001 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.002 0.000 1.002 242 T CB 0.706 69.599 68.868 0.042 0.000 0.919 242 T HN 0.475 nan 8.240 nan 0.000 0.468 243 W N 3.780 124.940 121.300 -0.234 0.000 2.216 243 W HA 0.210 4.869 4.660 -0.000 0.000 0.326 243 W C -1.261 174.972 176.519 -0.475 0.000 1.319 243 W CA -0.830 56.392 57.345 -0.206 0.000 1.213 243 W CB 0.483 29.866 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.720 125.515 121.300 -0.842 0.000 1.832 244 W HA 0.294 4.954 4.660 -0.000 0.000 0.297 244 W C 0.659 176.789 176.519 -0.649 0.000 0.891 244 W CA -0.406 56.544 57.345 -0.658 0.000 2.000 244 W CB 0.311 29.316 29.460 -0.759 0.000 1.081 244 W HN 0.407 nan 8.180 nan 0.000 0.499 245 G N 0.469 108.710 108.800 -0.932 0.000 2.671 245 G HA2 0.665 4.625 3.960 -0.000 0.000 0.275 245 G HA3 0.665 4.625 3.960 -0.000 0.000 0.275 245 G C -0.364 174.689 174.900 0.256 0.000 1.368 245 G CA -0.538 44.404 45.100 -0.262 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.387 122.653 122.820 0.367 0.000 2.351 246 A HA 0.466 4.786 4.320 -0.000 0.000 0.257 246 A C 0.251 178.028 177.584 0.321 0.000 1.087 246 A CA -0.528 51.678 52.037 0.282 0.000 0.798 246 A CB 0.022 19.121 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.558 119.356 118.700 0.163 0.000 2.411 247 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 247 N C -0.684 174.796 175.510 -0.048 0.000 1.266 247 N CA 0.730 53.804 53.050 0.040 0.000 0.889 247 N CB -0.019 38.461 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.659 122.139 120.570 -0.150 0.000 2.377 248 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 248 I C 0.599 176.589 176.117 -0.212 0.000 0.987 248 I CA -0.917 60.260 61.300 -0.206 0.000 1.185 248 I CB 1.229 39.058 38.000 -0.285 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.168 125.465 120.400 -0.171 0.000 2.403 249 D HA 0.157 4.797 4.640 -0.000 0.000 0.278 249 D C 0.786 176.997 176.300 -0.150 0.000 1.230 249 D CA -0.365 53.544 54.000 -0.151 0.000 1.062 249 D CB 0.552 41.281 40.800 -0.118 0.000 1.119 249 D HN 0.302 nan 8.370 nan 0.000 0.557 250 K N -1.237 119.090 120.400 -0.122 0.000 2.209 250 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 250 K C 0.211 176.752 176.600 -0.098 0.000 1.048 250 K CA 0.952 57.175 56.287 -0.107 0.000 0.940 250 K CB -0.470 31.978 32.500 -0.086 0.000 0.729 250 K HN 0.415 nan 8.250 nan 0.000 0.451 251 T N 4.229 118.724 114.554 -0.097 0.000 2.799 251 T HA 0.121 4.471 4.350 -0.000 0.000 0.296 251 T C -2.385 172.255 174.700 -0.099 0.000 0.947 251 T CA -1.271 60.777 62.100 -0.087 0.000 1.141 251 T CB 0.988 69.808 68.868 -0.081 0.000 0.891 251 T HN 0.044 nan 8.240 nan 0.000 0.533 252 P HA 0.492 nan 4.420 nan 0.000 0.292 252 P C -0.883 176.387 177.300 -0.051 0.000 1.287 252 P CA -0.660 62.396 63.100 -0.074 0.000 0.800 252 P CB 0.566 32.234 31.700 -0.053 0.000 0.945 253 I N 1.963 122.507 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.619 176.804 176.117 0.112 0.000 0.992 253 I CA -1.010 60.298 61.300 0.013 0.000 1.154 253 I CB 1.553 39.505 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.227 127.117 122.820 0.116 0.000 2.545 254 A HA 0.424 4.744 4.320 -0.000 0.000 0.253 254 A C 0.461 178.141 177.584 0.159 0.000 1.074 254 A CA 0.031 52.144 52.037 0.128 0.000 0.760 254 A CB -0.509 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.049 116.669 114.554 0.109 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.316 174.457 174.700 0.122 0.000 0.988 255 T CA -0.940 61.197 62.100 0.062 0.000 0.957 255 T CB 1.076 69.869 68.868 -0.126 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.640 122.200 120.500 0.099 0.000 2.725 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.124 176.205 176.300 0.048 0.000 0.987 256 R CA -0.728 55.389 56.100 0.028 0.000 0.901 256 R CB 2.195 32.500 30.300 0.009 0.000 1.207 256 R HN 1.178 nan 8.270 nan 0.000 0.463 257 G N 1.174 110.028 108.800 0.090 0.000 2.347 257 G HA2 0.112 4.072 3.960 -0.000 0.000 0.303 257 G HA3 0.112 4.072 3.960 -0.000 0.000 0.303 257 G C -1.860 173.169 174.900 0.214 0.000 1.481 257 G CA -0.919 44.272 45.100 0.152 0.000 0.914 257 G HN 0.356 nan 8.290 nan 0.000 0.638 258 N N -0.823 117.942 118.700 0.109 0.000 2.314 258 N HA 0.763 5.503 4.740 -0.000 0.000 0.294 258 N C -0.023 175.520 175.510 0.054 0.000 1.029 258 N CA 0.337 53.411 53.050 0.040 0.000 0.845 258 N CB 2.182 40.671 38.487 0.003 0.000 1.321 258 N HN 1.021 nan 8.380 nan 0.000 0.481 259 G N 0.022 108.834 108.800 0.020 0.000 2.707 259 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 259 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 259 G C -1.085 173.838 174.900 0.040 0.000 1.442 259 G CA -0.397 44.728 45.100 0.041 0.000 1.009 259 G HN 0.396 nan 8.290 nan 0.000 0.515 260 S N 0.478 116.180 115.700 0.004 0.000 2.509 260 S HA 0.824 5.294 4.470 -0.000 0.000 0.297 260 S C -0.940 173.645 174.600 -0.025 0.000 1.118 260 S CA -0.510 57.656 58.200 -0.057 0.000 1.074 260 S CB 1.043 64.155 63.200 -0.147 0.000 1.038 260 S HN 0.842 nan 8.310 nan 0.000 0.498 261 Y N -0.423 119.750 120.300 -0.211 0.000 2.609 261 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 261 Y C -2.061 173.738 175.900 -0.169 0.000 1.129 261 Y CA -1.715 56.254 58.100 -0.218 0.000 1.040 261 Y CB 0.534 38.947 38.460 -0.077 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 2.999 122.992 119.950 0.071 0.000 2.420 262 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 262 F C 0.926 176.782 175.800 0.093 0.000 1.113 262 F CA -1.235 56.757 58.000 -0.013 0.000 1.059 262 F CB 1.372 40.374 39.000 0.003 0.000 1.128 262 F HN 0.605 nan 8.300 nan 0.000 0.475 263 I N 1.153 121.848 120.570 0.207 0.000 2.206 263 I HA -0.116 4.054 4.170 -0.000 0.000 0.239 263 I C 1.247 177.440 176.117 0.127 0.000 1.078 263 I CA 0.823 62.231 61.300 0.181 0.000 1.367 263 I CB -0.167 37.883 38.000 0.083 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543