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 2x54_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 2.330 122.890 120.570 -0.018 0.000 2.330 3 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 3 I C 0.293 176.372 176.117 -0.063 0.000 1.001 3 I CA -0.751 60.528 61.300 -0.034 0.000 1.193 3 I CB 1.542 39.506 38.000 -0.059 0.000 1.345 3 I HN 0.447 nan 8.210 nan 0.000 0.461 4 K N 6.026 126.387 120.400 -0.066 0.000 2.268 4 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 4 K C -0.683 175.656 176.600 -0.434 0.000 1.080 4 K CA -0.396 55.764 56.287 -0.212 0.000 0.910 4 K CB 0.606 33.050 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 0.243 4.982 4.740 -0.000 0.000 0.283 5 N C -0.123 174.998 175.510 -0.649 0.000 1.119 5 N CA -0.213 52.532 53.050 -0.508 0.000 0.983 5 N CB 0.674 38.570 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 1.264 176.986 175.800 -0.130 0.000 0.894 6 F CA -0.234 57.779 58.000 0.021 0.000 1.128 6 F CB 0.200 39.188 39.000 -0.020 0.000 1.011 6 F HN 0.272 nan 8.300 nan 0.000 0.788 7 T N 2.686 117.098 114.554 -0.237 0.000 4.099 7 T HA 0.292 4.642 4.350 -0.000 0.000 0.223 7 T C -0.790 173.201 174.700 -1.182 0.000 0.968 7 T CA 0.527 62.271 62.100 -0.594 0.000 0.966 7 T CB -1.365 67.168 68.868 -0.558 0.000 1.328 7 T HN -0.086 nan 8.240 nan 0.000 0.783 8 F N -0.596 119.094 119.950 -0.433 0.000 2.894 8 F HA 0.662 5.188 4.527 -0.000 0.000 0.332 8 F C -0.594 174.859 175.800 -0.578 0.000 1.192 8 F CA -2.028 55.578 58.000 -0.655 0.000 0.980 8 F CB 1.078 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 0.131 120.321 119.950 0.400 0.000 2.422 9 F HA 0.525 5.052 4.527 -0.000 0.000 0.333 9 F C 0.122 176.152 175.800 0.384 0.000 1.095 9 F CA -1.019 57.181 58.000 0.333 0.000 1.038 9 F CB 1.605 40.724 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 -2.013 172.668 174.600 0.135 0.000 1.392 10 S CA -1.007 57.290 58.200 0.163 0.000 1.102 10 S CB 0.800 64.053 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 1.026 64.161 63.100 0.059 0.000 0.837 11 P CB 0.115 31.844 31.700 0.049 0.000 0.786 12 N N -1.375 117.329 118.700 0.005 0.000 2.322 12 N HA 0.046 4.786 4.740 -0.000 0.000 0.194 12 N C -0.017 175.490 175.510 -0.006 0.000 1.126 12 N CA 0.305 53.350 53.050 -0.009 0.000 0.845 12 N CB -0.168 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 -0.852 114.856 115.700 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 1.445 59.661 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 -3.895 110.640 114.554 -0.032 0.000 3.029 14 T HA 0.264 4.614 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 0.334 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 1.816 121.866 120.200 -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 -0.788 0.000 1.015 15 E CA 1.535 57.561 56.400 -0.623 0.000 0.824 15 E CB -0.261 28.927 29.700 -0.852 0.000 0.762 15 E HN 0.634 nan 8.360 nan 0.000 0.454 16 F N 0.643 120.600 119.950 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 -2.757 55.235 58.000 -0.014 0.000 1.209 16 F CB 0.719 39.708 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 -0.696 176.813 177.300 0.349 0.000 1.259 17 P CA -0.423 62.802 63.100 0.207 0.000 0.794 17 P CB 2.306 34.086 31.700 0.132 0.000 0.940 18 V N 3.493 123.582 119.914 0.293 0.000 2.357 18 V HA 0.705 4.825 4.120 -0.000 0.000 0.284 18 V C 0.321 176.456 176.094 0.068 0.000 1.018 18 V CA -0.208 62.238 62.300 0.244 0.000 0.841 18 V CB 0.853 32.784 31.823 0.181 0.000 0.991 18 V HN 0.736 nan 8.190 nan 0.000 0.437 19 G N 3.903 112.703 108.800 -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 1.077 175.944 174.900 -0.055 0.000 1.237 19 G CA 0.185 45.279 45.100 -0.009 0.000 0.986 19 G HN 1.192 nan 8.290 nan 0.000 0.494 20 S N 0.217 115.913 115.700 -0.007 0.000 2.370 20 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 20 S C 1.985 176.580 174.600 -0.007 0.000 1.033 20 S CA 1.779 59.989 58.200 0.016 0.000 1.011 20 S CB -0.500 62.728 63.200 0.047 0.000 0.852 20 S HN 0.756 nan 8.310 nan 0.000 0.457 21 N N 2.817 121.502 118.700 -0.026 0.000 2.216 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 21 N C 1.191 176.629 175.510 -0.120 0.000 1.017 21 N CA 1.576 54.608 53.050 -0.030 0.000 0.861 21 N CB -1.120 37.364 38.487 -0.006 0.000 0.986 21 N HN 0.644 nan 8.380 nan 0.000 0.428 22 N N 0.720 119.274 118.700 -0.243 0.000 2.142 22 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 22 N C 0.926 176.169 175.510 -0.445 0.000 1.023 22 N CA 1.304 54.059 53.050 -0.492 0.000 0.852 22 N CB -0.065 37.846 38.487 -0.960 0.000 0.998 22 N HN 0.176 nan 8.380 nan 0.000 0.424 23 D N -0.198 119.984 120.400 -0.363 0.000 2.162 23 D HA 0.011 4.651 4.640 -0.000 0.000 0.203 23 D C 2.106 178.109 176.300 -0.494 0.000 0.967 23 D CA 0.667 54.370 54.000 -0.495 0.000 0.840 23 D CB -0.555 40.030 40.800 -0.359 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.731 109.440 108.800 -0.151 0.000 2.440 24 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 24 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 24 G C 1.639 176.517 174.900 -0.037 0.000 1.154 24 G CA 0.690 45.804 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 2.380 178.904 176.600 -0.126 0.000 1.052 25 K CA 0.789 57.023 56.287 -0.088 0.000 0.948 25 K CB -0.182 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 0.044 121.128 121.223 -0.232 0.000 2.005 26 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 26 L C 1.922 178.689 176.870 -0.170 0.000 1.072 26 L CA 1.721 56.406 54.840 -0.259 0.000 0.744 26 L CB -0.566 41.240 42.059 -0.423 0.000 0.895 26 L HN 0.066 nan 8.230 nan 0.000 0.433 27 Y N -0.353 119.906 120.300 -0.069 0.000 2.207 27 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 27 Y C 2.579 178.437 175.900 -0.070 0.000 1.156 27 Y CA 1.684 59.746 58.100 -0.064 0.000 1.182 27 Y CB -0.909 37.519 38.460 -0.053 0.000 0.979 27 Y HN 0.216 nan 8.280 nan 0.000 0.521 28 M N -1.217 118.413 119.600 0.049 0.000 2.117 28 M HA -0.263 4.217 4.480 -0.000 0.000 0.262 28 M C 2.103 178.381 176.300 -0.036 0.000 1.065 28 M CA 1.788 57.066 55.300 -0.037 0.000 1.114 28 M CB -0.373 32.148 32.600 -0.131 0.000 1.361 28 M HN 0.276 nan 8.290 nan 0.000 0.408 29 M N -0.383 119.197 119.600 -0.032 0.000 2.319 29 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 29 M C 1.924 178.216 176.300 -0.013 0.000 1.068 29 M CA 1.163 56.447 55.300 -0.027 0.000 1.118 29 M CB -0.174 32.406 32.600 -0.033 0.000 1.395 29 M HN 0.251 nan 8.290 nan 0.000 0.435 30 L N -1.178 120.048 121.223 0.004 0.000 2.005 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 30 L C 2.588 179.462 176.870 0.008 0.000 1.072 30 L CA 1.494 56.343 54.840 0.016 0.000 0.744 30 L CB -0.826 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 -1.074 113.486 114.554 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 -0.231 68.629 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 -0.154 174.729 174.900 -0.029 0.000 1.111 32 G CA 0.410 45.497 45.100 -0.022 0.000 0.982 32 G HN 0.800 nan 8.290 nan 0.000 0.502 33 M N -1.050 118.523 119.600 -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 1.860 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 0.241 120.589 120.400 -0.087 0.000 2.627 34 D HA 0.263 4.903 4.640 -0.000 0.000 0.259 34 D C -0.101 176.106 176.300 -0.154 0.000 1.164 34 D CA -0.379 53.555 54.000 -0.110 0.000 1.087 34 D CB 0.153 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 -1.042 119.280 120.300 0.037 0.000 2.529 35 Y HA 0.216 4.766 4.550 -0.000 0.000 0.290 35 Y C 1.949 177.881 175.900 0.054 0.000 1.177 35 Y CA 0.162 58.289 58.100 0.046 0.000 1.305 35 Y CB 0.121 38.605 38.460 0.040 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.371 119.221 120.500 0.155 0.000 2.265 36 R HA 0.115 4.454 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 -0.820 173.897 174.700 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 70.043 68.868 0.021 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.153 120.427 120.570 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 -1.402 59.888 61.300 -0.018 0.000 0.962 38 I CB 1.938 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 2.748 123.193 120.500 -0.092 0.000 2.388 39 R HA 0.512 4.852 4.340 -0.000 0.000 0.314 39 R C -0.743 175.461 176.300 -0.160 0.000 0.959 39 R CA -0.542 55.498 56.100 -0.100 0.000 0.851 39 R CB 1.547 31.799 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 -1.283 174.880 176.300 -0.227 0.000 0.969 40 R CA -0.735 55.239 56.100 -0.210 0.000 0.887 40 R CB 1.818 32.021 30.300 -0.162 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 -1.644 174.550 176.600 -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 0.161 176.250 176.300 -0.351 0.000 1.121 42 D CA -0.101 53.712 54.000 -0.310 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 1.828 123.140 121.300 0.020 0.000 2.518 43 W HA -0.089 4.571 4.660 -0.000 0.000 0.273 43 W C 1.075 177.605 176.519 0.018 0.000 1.247 43 W CA -0.044 57.310 57.345 0.015 0.000 1.288 43 W CB 0.243 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 -0.456 174.190 174.600 0.077 0.000 1.150 44 S CA -0.977 57.294 58.200 0.119 0.000 0.978 44 S CB 1.487 64.761 63.200 0.124 0.000 1.041 44 S HN -0.101 nan 8.310 nan 0.000 0.485 45 S N 4.093 119.818 115.700 0.042 0.000 2.563 45 S HA 0.233 4.703 4.470 -0.000 0.000 0.294 45 S C -2.252 172.352 174.600 0.007 0.000 1.279 45 S CA -0.182 58.028 58.200 0.018 0.000 1.069 45 S CB -0.411 62.790 63.200 0.001 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.247 nan 4.420 nan 0.000 0.276 46 P C -0.647 176.579 177.300 -0.122 0.000 1.230 46 P CA -0.359 62.677 63.100 -0.107 0.000 0.776 46 P CB 0.351 31.869 31.700 -0.303 0.000 0.888 47 L N 3.613 124.774 121.223 -0.103 0.000 2.397 47 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 47 L C 0.756 177.561 176.870 -0.107 0.000 1.148 47 L CA -0.079 54.713 54.840 -0.080 0.000 0.825 47 L CB 0.243 42.276 42.059 -0.045 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.366 120.017 118.700 -0.082 0.000 2.479 48 N HA 0.291 5.031 4.740 -0.000 0.000 0.261 48 N C -1.051 174.428 175.510 -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 1.224 115.751 114.554 -0.046 0.000 2.963 49 T HA 0.567 4.917 4.350 -0.000 0.000 0.343 49 T C 0.859 175.543 174.700 -0.026 0.000 1.146 49 T CA -0.135 61.947 62.100 -0.030 0.000 1.016 49 T CB 1.024 69.878 68.868 -0.022 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.455 126.260 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.692 178.262 177.584 -0.024 0.000 1.849 50 A CA 0.941 52.965 52.037 -0.021 0.000 0.713 50 A CB -1.488 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 0.305 4.644 4.340 -0.000 0.000 0.234 51 L C -0.033 176.828 176.870 -0.015 0.000 1.350 51 L CA -0.092 54.738 54.840 -0.017 0.000 1.202 51 L CB -0.736 41.317 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.150 118.536 118.700 -0.024 0.000 2.331 52 N HA 0.354 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 3.528 42.008 38.487 -0.012 0.000 1.619 52 N HN -0.204 nan 8.380 nan 0.000 0.476 53 V N 1.829 121.703 119.914 -0.068 0.000 2.409 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 53 V C -0.715 175.265 176.094 -0.189 0.000 1.017 53 V CA -0.434 61.764 62.300 -0.169 0.000 0.841 53 V CB 1.392 33.069 31.823 -0.243 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.561 125.256 119.800 -0.174 0.000 2.331 54 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 54 Q C -1.604 174.317 176.000 -0.132 0.000 0.957 54 Q CA -0.632 55.123 55.803 -0.079 0.000 0.923 54 Q CB 1.015 29.741 28.738 -0.020 0.000 1.212 54 Q HN 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.231 123.569 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.553 4.550 -0.000 0.000 0.351 55 Y C 1.822 177.760 175.900 0.063 0.000 1.042 55 Y CA 0.061 58.203 58.100 0.071 0.000 1.333 55 Y CB 0.677 39.196 38.460 0.099 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.053 113.589 114.554 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 0.116 0.000 1.162 56 T CB -0.136 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 0.866 119.675 118.700 0.181 0.000 2.793 57 N HA 0.279 5.019 4.740 -0.000 0.000 0.251 57 N C -2.104 173.573 175.510 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 40.029 38.487 0.234 0.000 1.439 57 N HN 0.279 nan 8.380 nan 0.000 0.562 58 T N 1.124 115.792 114.554 0.191 0.000 2.890 58 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 58 T C -0.596 174.074 174.700 -0.049 0.000 0.993 58 T CA -0.441 61.689 62.100 0.050 0.000 0.979 58 T CB 1.033 69.920 68.868 0.031 0.000 0.967 58 T HN 0.222 nan 8.240 nan 0.000 0.441 59 S N 3.211 118.891 115.700 -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 -0.427 0.000 1.180 59 S CA -0.671 57.422 58.200 -0.179 0.000 1.075 59 S CB 0.342 63.712 63.200 0.284 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.979 123.044 120.570 -0.841 0.000 2.582 60 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 60 I C -0.984 174.549 176.117 -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 5.492 125.784 120.570 -0.462 0.000 2.388 61 I HA 0.517 4.686 4.170 -0.000 0.000 0.281 61 I C 0.041 176.082 176.117 -0.128 0.000 1.046 61 I CA -0.302 60.866 61.300 -0.220 0.000 1.187 61 I CB 1.230 39.189 38.000 -0.068 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.286 127.097 122.820 -0.016 0.000 2.273 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 62 A C 0.955 178.626 177.584 0.145 0.000 1.256 62 A CA -0.067 52.035 52.037 0.110 0.000 0.851 62 A CB 0.749 19.901 19.000 0.253 0.000 1.172 62 A HN 1.061 nan 8.150 nan 0.000 0.508 63 G N 1.418 110.260 108.800 0.070 0.000 2.249 63 G HA2 0.144 4.103 3.960 -0.000 0.000 0.273 63 G HA3 0.144 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 45.939 45.100 0.094 0.000 0.655 64 G HN 1.106 nan 8.290 nan 0.000 0.533 65 R N -0.283 120.319 120.500 0.169 0.000 2.265 65 R HA 0.460 4.800 4.340 -0.000 0.000 0.328 65 R C -0.624 175.807 176.300 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 4.640 124.962 120.300 0.037 0.000 2.304 66 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 66 Y C -0.778 175.161 175.900 0.065 0.000 1.123 66 Y CA -0.647 57.400 58.100 -0.088 0.000 1.218 66 Y CB 0.594 38.964 38.460 -0.150 0.000 1.207 66 Y HN 0.545 nan 8.280 nan 0.000 0.495 67 F N 2.067 121.615 119.950 -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 56.430 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 3.039 123.104 120.200 -0.225 0.000 2.179 68 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 68 E C -1.291 175.315 176.600 0.009 0.000 0.945 68 E CA -0.957 55.352 56.400 -0.151 0.000 0.792 68 E CB 2.585 32.246 29.700 -0.065 0.000 1.125 68 E HN 0.632 nan 8.360 nan 0.000 0.397 69 L N 4.520 125.752 121.223 0.015 0.000 2.264 69 L HA 0.359 4.698 4.340 -0.000 0.000 0.287 69 L C -0.709 176.221 176.870 0.099 0.000 1.039 69 L CA -0.413 54.465 54.840 0.064 0.000 0.829 69 L CB 0.275 42.354 42.059 0.033 0.000 1.211 69 L HN 0.364 nan 8.230 nan 0.000 0.427 70 L N 4.526 125.801 121.223 0.088 0.000 2.313 70 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 70 L C -0.008 176.913 176.870 0.086 0.000 1.028 70 L CA -0.466 54.425 54.840 0.085 0.000 0.871 70 L CB 0.582 42.676 42.059 0.059 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.084 119.845 118.700 0.103 0.000 2.740 71 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 71 N C -0.290 175.278 175.510 0.097 0.000 1.062 71 N CA 0.566 53.669 53.050 0.090 0.000 0.704 71 N CB -0.811 37.712 38.487 0.060 0.000 0.968 71 N HN 0.589 nan 8.380 nan 0.000 0.547 72 E N 0.517 120.802 120.200 0.143 0.000 2.130 72 E HA 0.292 4.642 4.350 -0.000 0.000 0.284 72 E C -0.678 176.035 176.600 0.189 0.000 1.018 72 E CA -0.343 56.148 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 0.415 4.765 4.350 -0.000 0.000 0.288 73 T C -0.422 174.348 174.700 0.116 0.000 0.980 73 T CA -0.684 61.473 62.100 0.096 0.000 1.071 73 T CB 1.073 69.971 68.868 0.049 0.000 0.941 73 T HN 0.226 nan 8.240 nan 0.000 0.487 74 V N 2.570 122.556 119.914 0.120 0.000 2.384 74 V HA 0.620 4.739 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 1.237 33.188 31.823 0.213 0.000 0.987 74 V HN 1.133 nan 8.190 nan 0.000 0.436 75 A N 6.374 129.227 122.820 0.054 0.000 2.440 75 A HA 0.681 5.001 4.320 -0.000 0.000 0.251 75 A C -0.433 177.169 177.584 0.030 0.000 1.089 75 A CA 0.039 52.096 52.037 0.034 0.000 0.779 75 A CB 0.048 19.067 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.687 122.919 121.223 0.014 0.000 2.333 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 76 L C 0.455 177.330 176.870 0.008 0.000 1.010 76 L CA -0.729 54.115 54.840 0.008 0.000 0.818 76 L CB 1.792 43.844 42.059 -0.011 0.000 1.306 76 L HN 0.757 nan 8.230 nan 0.000 0.430 77 K N 0.630 121.036 120.400 0.009 0.000 2.205 77 K HA 0.388 4.708 4.320 -0.000 0.000 0.279 77 K C 0.053 176.654 176.600 0.002 0.000 1.027 77 K CA -0.447 55.846 56.287 0.011 0.000 0.932 77 K CB 1.253 33.765 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.896 111.697 108.800 0.002 0.000 2.343 78 G HA2 0.036 3.996 3.960 -0.000 0.000 0.254 78 G HA3 0.036 3.996 3.960 -0.000 0.000 0.254 78 G C -0.262 174.637 174.900 -0.002 0.000 1.277 78 G CA 0.078 45.177 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.592 119.804 120.400 -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 -0.810 114.886 115.700 -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 4.793 124.697 119.914 -0.018 0.000 2.284 81 V HA 0.361 4.481 4.120 -0.000 0.000 0.260 81 V C 0.228 176.254 176.094 -0.114 0.000 1.084 81 V CA -0.768 61.476 62.300 -0.093 0.000 0.894 81 V CB -0.096 31.671 31.823 -0.093 0.000 1.119 81 V HN 0.701 nan 8.190 nan 0.000 0.484 82 N N 3.288 121.908 118.700 -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 52.991 53.050 -0.069 0.000 0.964 82 N CB 1.317 39.781 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.561 121.844 120.300 -0.028 0.000 2.338 83 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 83 Y C 0.169 175.955 175.900 -0.190 0.000 0.965 83 Y CA -0.914 57.114 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 4.351 124.759 120.570 -0.271 0.000 2.379 84 I HA 0.144 4.313 4.170 -0.000 0.000 0.290 84 I C -0.096 175.695 176.117 -0.542 0.000 1.063 84 I CA -0.349 60.736 61.300 -0.359 0.000 1.351 84 I CB -0.444 37.268 38.000 -0.480 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.662 122.718 119.070 -0.023 0.000 2.529 85 H HA 0.677 5.233 4.556 -0.000 0.000 0.348 85 H C -0.018 175.490 175.328 0.299 0.000 1.152 85 H CA -0.606 55.526 56.048 0.141 0.000 1.202 85 H CB 1.810 31.630 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 4.641 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 -0.895 51.322 52.037 0.300 0.000 0.893 86 A CB -0.045 19.140 19.000 0.307 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.830 121.565 118.700 0.058 0.000 2.469 87 N HA 0.393 5.133 4.740 -0.000 0.000 0.253 87 N C -1.070 174.410 175.510 -0.050 0.000 0.970 87 N CA -0.021 53.040 53.050 0.019 0.000 0.940 87 N CB 1.550 40.047 38.487 0.016 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.160 121.715 120.570 -0.025 0.000 2.330 88 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 88 I C -0.222 175.883 176.117 -0.021 0.000 1.025 88 I CA -0.562 60.712 61.300 -0.043 0.000 1.197 88 I CB 0.972 38.968 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.496 126.876 120.400 -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 53.595 54.000 -0.022 0.000 0.868 89 D CB 1.279 42.065 40.800 -0.023 0.000 1.062 89 D HN 0.399 nan 8.370 nan 0.000 0.530 90 L N 2.210 123.428 121.223 -0.008 0.000 2.265 90 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 90 L C 2.425 179.294 176.870 -0.002 0.000 1.117 90 L CA 1.425 56.265 54.840 -0.001 0.000 0.782 90 L CB -0.636 41.429 42.059 0.009 0.000 0.914 90 L HN 0.510 nan 8.230 nan 0.000 0.441 91 T N -3.371 111.179 114.554 -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 -0.216 68.648 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.031 122.825 119.800 -0.010 0.000 2.664 92 Q HA 0.182 4.522 4.340 -0.000 0.000 0.223 92 Q C 1.472 177.465 176.000 -0.011 0.000 1.298 92 Q CA 0.374 56.170 55.803 -0.012 0.000 0.965 92 Q CB 0.220 28.947 28.738 -0.020 0.000 1.510 92 Q HN 0.770 nan 8.270 nan 0.000 0.567 93 T N -2.012 112.540 114.554 -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 1.185 63.286 62.100 0.001 0.000 1.135 93 T CB 0.134 69.005 68.868 0.005 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.269 125.087 122.820 -0.004 0.000 1.874 94 A HA 0.165 4.484 4.320 -0.000 0.000 0.214 94 A C 1.407 178.984 177.584 -0.012 0.000 1.189 94 A CA 0.515 52.550 52.037 -0.004 0.000 0.615 94 A CB -0.031 18.967 19.000 -0.003 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.112 118.576 118.700 -0.020 0.000 2.762 95 N HA 0.197 4.936 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 1.686 40.154 38.487 -0.032 0.000 1.173 95 N HN 0.229 nan 8.380 nan 0.000 0.516 96 P HA -0.031 nan 4.420 nan 0.000 0.217 96 P C 0.557 177.781 177.300 -0.127 0.000 1.151 96 P CA 0.707 63.764 63.100 -0.072 0.000 0.828 96 P CB 0.631 32.300 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 0.526 176.478 176.094 -0.238 0.000 1.043 97 V CA -0.219 61.868 62.300 -0.354 0.000 0.925 97 V CB 0.956 32.295 31.823 -0.806 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.342 120.938 115.700 -0.172 0.000 2.549 98 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 98 S C -1.100 173.485 174.600 -0.025 0.000 1.109 98 S CA -0.897 57.256 58.200 -0.078 0.000 0.905 98 S CB 1.717 64.893 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.182 123.425 121.223 0.032 0.000 2.334 99 L HA 0.838 5.177 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 -0.575 54.333 54.840 0.112 0.000 0.812 99 L CB 2.137 44.291 42.059 0.159 0.000 1.264 99 L HN 1.029 nan 8.230 nan 0.000 0.439 100 S N 0.699 116.487 115.700 0.146 0.000 2.543 100 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 100 S C -0.911 173.784 174.600 0.158 0.000 1.148 100 S CA -0.817 57.458 58.200 0.126 0.000 0.914 100 S CB 1.863 65.119 63.200 0.094 0.000 1.096 100 S HN 0.720 nan 8.310 nan 0.000 0.471 101 A N 2.444 125.337 122.820 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 0.056 19.099 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 1.114 177.853 176.600 0.232 0.000 0.940 102 E CA -0.069 56.442 56.400 0.185 0.000 0.819 102 E CB 1.376 31.146 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.080 113.560 114.554 0.143 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 0.186 0.000 1.037 103 T CA 0.798 62.987 62.100 0.148 0.000 1.146 103 T CB 0.033 68.942 68.868 0.069 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.787 123.601 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.455 176.795 177.584 -0.557 0.000 1.147 104 A CA -0.892 50.929 52.037 -0.359 0.000 0.775 104 A CB 0.899 19.779 19.000 -0.201 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.732 119.909 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 105 N C -0.837 174.629 175.510 -0.074 0.000 1.208 105 N CA 0.120 52.946 53.050 -0.373 0.000 0.951 105 N CB -0.058 38.224 38.487 -0.343 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.868 120.577 118.700 0.015 0.000 2.671 106 N HA 0.039 4.779 4.740 -0.000 0.000 0.303 106 N C -0.722 174.748 175.510 -0.067 0.000 1.351 106 N CA -0.106 52.855 53.050 -0.147 0.000 0.991 106 N CB 0.357 38.658 38.487 -0.309 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.575 117.333 115.700 0.095 0.000 2.430 107 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 107 S C 1.468 176.103 174.600 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 63.675 63.200 0.143 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.990 121.715 118.700 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 53.799 53.050 0.017 0.000 0.888 108 N CB -0.645 37.837 38.487 -0.009 0.000 0.995 108 N HN 0.728 nan 8.380 nan 0.000 0.437 109 G N -0.249 108.591 108.800 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 0.285 45.444 45.100 0.099 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.893 120.752 119.914 -0.091 0.000 2.521 110 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 110 V C 0.876 176.644 176.094 -0.543 0.000 1.034 110 V CA -0.188 61.986 62.300 -0.211 0.000 1.045 110 V CB 1.490 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 4.820 124.826 120.400 -0.656 0.000 2.383 111 D HA 0.094 4.733 4.640 -0.000 0.000 0.245 111 D C 1.048 177.076 176.300 -0.453 0.000 1.263 111 D CA -0.074 53.341 54.000 -0.975 0.000 0.936 111 D CB 0.714 41.221 40.800 -0.488 0.000 1.053 111 D HN 0.588 nan 8.370 nan 0.000 0.507 112 I N 0.982 121.348 120.570 -0.340 0.000 2.703 112 I HA -0.009 4.161 4.170 -0.000 0.000 0.259 112 I C 1.459 177.589 176.117 0.022 0.000 1.151 112 I CA 0.020 61.281 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 1.200 176.745 175.510 0.059 0.000 1.019 113 N CA 1.139 54.256 53.050 0.111 0.000 0.881 113 N CB -0.253 38.338 38.487 0.174 0.000 0.972 113 N HN 0.597 nan 8.380 nan 0.000 0.435 114 N N -0.199 118.524 118.700 0.038 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.095 176.604 175.510 -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 0.479 109.259 108.800 -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 -0.272 174.603 174.900 -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 -1.806 113.871 115.700 -0.037 0.000 2.669 116 S HA 0.845 5.315 4.470 -0.000 0.000 0.270 116 S C 0.438 175.010 174.600 -0.046 0.000 1.225 116 S CA 0.313 58.494 58.200 -0.032 0.000 0.991 116 S CB 1.234 64.421 63.200 -0.021 0.000 0.987 116 S HN 2.469 nan 8.310 nan 0.000 0.552 117 G N -1.074 107.704 108.800 -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 -1.455 173.425 174.900 -0.034 0.000 1.311 117 G CA -0.494 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 0.521 120.417 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 118 V C 0.261 176.347 176.094 -0.012 0.000 1.023 118 V CA -0.698 61.591 62.300 -0.019 0.000 0.857 118 V CB 1.333 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 6.288 127.518 121.223 0.011 0.000 2.260 119 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 119 L C -0.042 176.871 176.870 0.072 0.000 1.057 119 L CA 0.283 55.151 54.840 0.047 0.000 0.811 119 L CB 0.409 42.528 42.059 0.099 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.595 125.041 120.400 0.076 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 -0.731 55.621 56.287 0.109 0.000 0.833 120 K CB 2.488 34.990 32.500 0.004 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.598 123.697 119.914 0.309 0.000 2.697 121 V HA 0.171 4.291 4.120 -0.000 0.000 0.300 121 V C -1.101 175.183 176.094 0.316 0.000 1.115 121 V CA -0.831 61.652 62.300 0.306 0.000 0.912 121 V CB 1.449 33.406 31.823 0.223 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.954 126.337 119.300 0.138 0.000 2.593 122 C HA 0.569 5.029 4.460 -0.000 0.000 0.409 122 C C 1.179 176.194 174.990 0.041 0.000 1.304 122 C CA 0.386 59.276 59.018 -0.213 0.000 2.007 122 C CB -0.382 27.153 27.740 -0.341 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.245 121.141 119.950 -0.090 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.037 175.740 175.800 -0.039 0.000 1.026 123 F CA -0.354 57.614 58.000 -0.052 0.000 1.188 123 F CB -0.019 38.943 39.000 -0.062 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.913 120.998 120.400 -0.524 0.000 2.964 124 D HA 0.516 5.155 4.640 -0.000 0.000 0.234 124 D C -1.222 174.888 176.300 -0.316 0.000 1.223 124 D CA -0.233 53.581 54.000 -0.310 0.000 0.889 124 D CB 2.454 43.122 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.493 122.921 120.570 -0.238 0.000 2.330 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 125 I C -0.492 175.466 176.117 -0.265 0.000 1.001 125 I CA -0.965 60.125 61.300 -0.350 0.000 1.193 125 I CB 1.705 39.468 38.000 -0.395 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.043 124.799 119.914 -0.262 0.000 2.334 126 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 126 V C 0.189 176.182 176.094 -0.167 0.000 1.016 126 V CA -0.449 61.747 62.300 -0.173 0.000 0.832 126 V CB 1.391 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 4.216 118.689 114.554 -0.136 0.000 2.743 127 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 127 T C 0.376 175.032 174.700 -0.074 0.000 0.945 127 T CA -0.306 61.731 62.100 -0.106 0.000 1.030 127 T CB 0.842 69.654 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.021 114.498 114.554 -0.058 0.000 2.930 128 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 128 T C 0.256 174.938 174.700 -0.030 0.000 1.052 128 T CA -0.912 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 0.036 115.721 115.700 -0.025 0.000 2.753 129 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 129 S C 1.644 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.326 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.564 63.753 63.200 -0.018 0.000 1.278 129 S HN 1.099 nan 8.310 nan 0.000 0.549 130 G N 0.234 109.028 108.800 -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 1.340 176.234 174.900 -0.009 0.000 1.140 130 G CA 1.393 46.488 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.113 112.434 114.554 -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 1.064 63.157 62.100 -0.012 0.000 1.160 131 T CB 0.090 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 0.447 109.236 108.800 -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 -0.582 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 1.363 121.254 119.914 -0.038 0.000 2.521 133 V HA 0.254 4.373 4.120 -0.000 0.000 0.286 133 V C 1.692 177.760 176.094 -0.043 0.000 1.034 133 V CA 0.916 63.188 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 0.610 115.137 114.554 -0.045 0.000 3.004 134 T HA 0.155 4.505 4.350 -0.000 0.000 0.243 134 T C 0.651 175.326 174.700 -0.043 0.000 1.020 134 T CA 0.565 62.641 62.100 -0.039 0.000 1.145 134 T CB 0.251 69.098 68.868 -0.035 0.000 0.876 134 T HN 0.820 nan 8.240 nan 0.000 0.449 135 S N -0.425 115.243 115.700 -0.053 0.000 2.550 135 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 135 S C -1.099 173.459 174.600 -0.071 0.000 1.145 135 S CA -0.750 57.416 58.200 -0.056 0.000 0.852 135 S CB 1.939 65.110 63.200 -0.049 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.916 115.430 114.554 -0.067 0.000 2.848 136 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 136 T C -1.530 173.132 174.700 -0.064 0.000 0.995 136 T CA -0.538 61.516 62.100 -0.076 0.000 0.970 136 T CB 1.146 69.971 68.868 -0.072 0.000 0.976 136 T HN 0.794 nan 8.240 nan 0.000 0.441 137 K N 5.530 125.884 120.400 -0.078 0.000 2.507 137 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 137 K C -2.822 173.746 176.600 -0.053 0.000 0.943 137 K CA -2.237 54.014 56.287 -0.060 0.000 0.808 137 K CB 1.827 34.288 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 -0.195 177.108 177.300 0.004 0.000 1.261 138 P CA -0.624 62.475 63.100 0.000 0.000 0.821 138 P CB 0.704 32.419 31.700 0.024 0.000 1.013 139 I N 2.632 123.214 120.570 0.019 0.000 2.618 139 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 139 I C 0.999 177.135 176.117 0.032 0.000 1.146 139 I CA -0.182 61.137 61.300 0.032 0.000 1.425 139 I CB 0.611 38.640 38.000 0.049 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.115 125.043 119.914 0.024 0.000 2.599 140 V HA 0.034 4.154 4.120 -0.000 0.000 0.300 140 V C 0.341 176.443 176.094 0.014 0.000 1.034 140 V CA -0.608 61.701 62.300 0.014 0.000 1.115 140 V CB -0.159 31.670 31.823 0.011 0.000 0.934 140 V HN 0.742 nan 8.190 nan 0.000 0.485 141 Q N 3.296 123.097 119.800 0.001 0.000 2.423 141 Q HA 0.307 4.646 4.340 -0.000 0.000 0.235 141 Q C 0.066 176.063 176.000 -0.006 0.000 1.100 141 Q CA -0.158 55.642 55.803 -0.006 0.000 0.908 141 Q CB 0.675 29.400 28.738 -0.022 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.494 116.048 114.554 0.000 0.000 2.814 142 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 142 T C 0.240 174.935 174.700 -0.008 0.000 0.956 142 T CA -0.201 61.899 62.100 -0.000 0.000 1.123 142 T CB 0.600 69.472 68.868 0.008 0.000 0.902 142 T HN 0.292 nan 8.240 nan 0.000 0.528 143 S N 3.027 118.722 115.700 -0.009 0.000 2.406 143 S HA 0.257 4.726 4.470 -0.000 0.000 0.224 143 S C 0.285 174.880 174.600 -0.009 0.000 1.426 143 S CA -0.819 57.374 58.200 -0.012 0.000 1.179 143 S CB 0.446 63.638 63.200 -0.014 0.000 1.042 143 S HN 0.715 nan 8.310 nan 0.000 0.479 144 T N 4.302 118.851 114.554 -0.008 0.000 2.769 144 T HA 0.407 4.757 4.350 -0.000 0.000 0.293 144 T C -0.049 174.647 174.700 -0.007 0.000 0.931 144 T CA 0.064 62.161 62.100 -0.005 0.000 1.139 144 T CB -0.109 68.758 68.868 -0.002 0.000 0.881 144 T HN 0.348 nan 8.240 nan 0.000 0.532 145 L N 2.318 123.538 121.223 -0.006 0.000 2.350 145 L HA 0.462 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 53.919 54.840 -0.006 0.000 0.821 145 L CB 2.048 44.103 42.059 -0.008 0.000 1.370 145 L HN 0.418 nan 8.230 nan 0.000 0.416 146 D N -0.283 120.114 120.400 -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 0.953 54.951 54.000 -0.004 0.000 0.880 146 D CB 0.789 41.587 40.800 -0.003 0.000 1.031 146 D HN 0.320 nan 8.370 nan 0.000 0.468 147 S N -0.833 114.863 115.700 -0.007 0.000 2.546 147 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 147 S C -1.257 173.337 174.600 -0.009 0.000 1.140 147 S CA -0.716 57.479 58.200 -0.008 0.000 0.920 147 S CB 0.802 63.997 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 -0.136 175.973 176.117 -0.013 0.000 1.010 148 I CA -0.559 60.734 61.300 -0.011 0.000 1.098 148 I CB 2.129 40.122 38.000 -0.012 0.000 1.266 148 I HN 0.538 nan 8.210 nan 0.000 0.434 149 S N 6.094 121.787 115.700 -0.012 0.000 2.474 149 S HA 0.557 5.027 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 0.691 63.884 63.200 -0.012 0.000 0.971 149 S HN 0.427 nan 8.310 nan 0.000 0.472 150 V N 5.554 125.459 119.914 -0.014 0.000 2.864 150 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 150 V C 0.254 176.339 176.094 -0.014 0.000 1.073 150 V CA -0.680 61.611 62.300 -0.014 0.000 0.956 150 V CB 2.135 33.950 31.823 -0.013 0.000 1.023 150 V HN 0.937 nan 8.190 nan 0.000 0.435 151 N N 2.136 120.828 118.700 -0.013 0.000 2.240 151 N HA 0.123 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 0.835 53.877 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 -0.044 120.349 120.400 -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 3.025 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 0.307 4.787 4.480 -0.000 0.000 0.289 153 M C -1.665 174.629 176.300 -0.010 0.000 1.206 153 M CA -0.334 54.959 55.300 -0.011 0.000 0.892 153 M CB 2.639 35.232 32.600 -0.012 0.000 1.712 153 M HN 0.181 nan 8.290 nan 0.000 0.462 154 T N 2.631 117.179 114.554 -0.009 0.000 2.890 154 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 154 T C -1.115 173.580 174.700 -0.009 0.000 0.993 154 T CA -0.525 61.569 62.100 -0.008 0.000 0.979 154 T CB 1.455 70.318 68.868 -0.008 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.423 123.332 119.914 -0.008 0.000 2.384 155 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 155 V C 1.234 177.325 176.094 -0.006 0.000 1.020 155 V CA -0.471 61.825 62.300 -0.007 0.000 0.850 155 V CB 1.546 33.365 31.823 -0.006 0.000 0.987 155 V HN 1.070 nan 8.190 nan 0.000 0.436 156 S N 2.892 118.588 115.700 -0.007 0.000 2.470 156 S HA 0.128 4.598 4.470 -0.000 0.000 0.222 156 S C 1.348 175.945 174.600 -0.005 0.000 1.024 156 S CA 0.511 58.707 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 0.803 nan 8.310 nan 0.000 0.513 157 G N 0.823 109.621 108.800 -0.005 0.000 2.548 157 G HA2 0.617 4.576 3.960 -0.000 0.000 0.221 157 G HA3 0.617 4.576 3.960 -0.000 0.000 0.221 157 G C -0.169 174.730 174.900 -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 -1.523 114.176 115.700 -0.001 0.000 2.587 158 S HA 0.500 4.970 4.470 -0.000 0.000 0.269 158 S C -1.556 173.043 174.600 -0.001 0.000 1.154 158 S CA -0.515 57.684 58.200 -0.001 0.000 0.824 158 S CB 1.511 64.712 63.200 0.001 0.000 1.118 158 S HN 0.349 nan 8.310 nan 0.000 0.462 159 I N 1.697 122.266 120.570 -0.002 0.000 2.404 159 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 159 I C -0.867 175.249 176.117 -0.001 0.000 0.992 159 I CA -0.427 60.871 61.300 -0.003 0.000 1.149 159 I CB 1.678 39.675 38.000 -0.005 0.000 1.315 159 I HN 0.564 nan 8.210 nan 0.000 0.446 160 D N 6.495 126.895 120.400 -0.001 0.000 2.467 160 D HA 0.364 5.004 4.640 -0.000 0.000 0.220 160 D C -0.523 175.775 176.300 -0.003 0.000 1.103 160 D CA -0.390 53.610 54.000 0.000 0.000 0.886 160 D CB 0.860 41.661 40.800 0.003 0.000 1.025 160 D HN 0.297 nan 8.370 nan 0.000 0.514 161 V N 2.116 122.028 119.914 -0.004 0.000 2.617 161 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 161 V C -2.269 173.820 176.094 -0.009 0.000 1.048 161 V CA -2.071 60.223 62.300 -0.010 0.000 0.964 161 V CB 0.993 32.807 31.823 -0.014 0.000 1.004 161 V HN 0.370 nan 8.190 nan 0.000 0.466 162 P HA 0.296 nan 4.420 nan 0.000 0.267 162 P C -0.615 176.677 177.300 -0.013 0.000 1.209 162 P CA 0.056 63.150 63.100 -0.010 0.000 0.763 162 P CB 0.719 32.410 31.700 -0.015 0.000 0.816 163 V N 4.464 124.380 119.914 0.003 0.000 2.483 163 V HA 0.362 4.481 4.120 -0.000 0.000 0.295 163 V C 0.171 176.288 176.094 0.039 0.000 1.035 163 V CA -0.417 61.892 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 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.139 121.978 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 164 Q C -0.740 175.476 176.000 0.359 0.000 1.035 164 Q CA -0.514 55.393 55.803 0.174 0.000 0.781 164 Q CB 2.712 31.506 28.738 0.094 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.032 114.694 114.554 0.286 0.000 2.895 165 T HA 0.794 5.144 4.350 -0.000 0.000 0.283 165 T C -0.639 174.073 174.700 0.019 0.000 1.014 165 T CA -0.770 61.438 62.100 0.181 0.000 1.037 165 T CB 1.474 70.394 68.868 0.086 0.000 1.006 165 T HN 0.384 nan 8.240 nan 0.000 0.468 166 L N 1.541 122.644 121.223 -0.199 0.000 2.482 166 L HA 0.632 4.972 4.340 -0.000 0.000 0.263 166 L C -0.896 175.838 176.870 -0.228 0.000 0.957 166 L CA -0.239 54.357 54.840 -0.407 0.000 0.836 166 L CB 2.732 44.090 42.059 -1.168 0.000 1.324 166 L HN 0.942 nan 8.230 nan 0.000 0.406 167 T N 3.529 117.995 114.554 -0.146 0.000 3.064 167 T HA 0.438 4.788 4.350 -0.000 0.000 0.367 167 T C -0.762 173.909 174.700 -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 69.662 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 0.423 176.542 176.094 0.041 0.000 1.043 168 V CA -0.722 61.578 62.300 0.001 0.000 0.915 168 V CB 1.171 32.995 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.094 124.325 120.200 0.052 0.000 1.893 169 E HA 0.241 4.591 4.350 -0.000 0.000 0.269 169 E C 1.142 177.793 176.600 0.086 0.000 1.129 169 E CA 0.006 56.445 56.400 0.065 0.000 0.904 169 E CB 1.232 30.961 29.700 0.049 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.007 125.886 122.820 0.098 0.000 2.032 170 A HA 0.033 4.353 4.320 -0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.103 0.000 1.165 170 A CA 1.402 53.506 52.037 0.111 0.000 0.645 170 A CB -0.341 18.736 19.000 0.128 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.551 106.293 108.800 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 0.059 174.956 174.900 -0.005 0.000 1.286 171 G CA -0.042 45.084 45.100 0.044 0.000 0.894 171 G HN 0.762 nan 8.290 nan 0.000 0.575 172 N N -0.913 117.763 118.700 -0.040 0.000 2.857 172 N HA -0.254 4.486 4.740 -0.000 0.000 0.242 172 N C 1.549 176.998 175.510 -0.103 0.000 0.983 172 N CA 3.230 56.218 53.050 -0.103 0.000 0.934 172 N CB -1.027 37.348 38.487 -0.187 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.498 108.272 108.800 -0.050 0.000 2.164 173 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.154 173 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.154 173 G C -0.420 174.487 174.900 0.011 0.000 1.014 173 G CA 0.124 45.208 45.100 -0.026 0.000 0.683 173 G HN 0.344 nan 8.290 nan 0.000 0.500 174 L N 1.199 122.439 121.223 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 -0.565 54.335 54.840 0.101 0.000 0.804 174 L CB 1.668 43.804 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 55.194 55.803 0.185 0.000 0.811 175 Q CB 1.698 30.551 28.738 0.191 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.668 123.972 121.223 0.136 0.000 2.362 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 176 L C -0.492 176.418 176.870 0.067 0.000 0.998 176 L CA -0.775 54.101 54.840 0.059 0.000 0.820 176 L CB 2.042 44.092 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.085 123.945 119.800 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 55.175 55.803 0.100 0.000 0.798 177 Q CB 1.479 30.353 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.273 123.504 121.223 0.013 0.000 2.325 178 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 178 L C 0.177 177.154 176.870 0.177 0.000 1.054 178 L CA -0.062 54.831 54.840 0.089 0.000 0.804 178 L CB 1.840 43.944 42.059 0.074 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.268 116.950 114.554 0.213 0.000 3.008 179 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 179 T C -0.497 174.280 174.700 0.129 0.000 1.020 179 T CA -0.724 61.488 62.100 0.188 0.000 1.043 179 T CB 0.768 69.695 68.868 0.098 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.399 123.870 120.400 0.118 0.000 2.234 180 K HA 0.414 4.734 4.320 -0.000 0.000 0.277 180 K C -0.697 175.846 176.600 -0.095 0.000 1.038 180 K CA -0.618 55.593 56.287 -0.126 0.000 0.888 180 K CB 0.606 32.781 32.500 -0.541 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.186 123.537 120.400 -0.081 0.000 2.345 181 K HA 0.145 4.465 4.320 -0.000 0.000 0.255 181 K C -0.381 176.184 176.600 -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 2.513 121.180 118.700 -0.054 0.000 2.741 182 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 182 N C -0.762 174.706 175.510 -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 -1.739 116.900 118.700 -0.101 0.000 2.693 183 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 183 N C 0.036 175.482 175.510 -0.106 0.000 1.119 183 N CA 1.536 54.510 53.050 -0.126 0.000 0.717 183 N CB -0.631 37.798 38.487 -0.096 0.000 1.071 183 N HN 0.793 nan 8.380 nan 0.000 0.555 184 D N -0.685 119.661 120.400 -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 2.508 123.744 121.223 0.022 0.000 2.319 185 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 185 L C -1.163 175.596 176.870 -0.185 0.000 1.099 185 L CA -0.124 54.705 54.840 -0.018 0.000 0.828 185 L CB 1.165 43.268 42.059 0.073 0.000 1.150 185 L HN 0.006 nan 8.230 nan 0.000 0.442 186 V N 6.696 126.379 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.578 4.120 -0.000 0.000 0.304 186 V C -0.082 175.862 176.094 -0.251 0.000 1.042 186 V CA -0.569 61.518 62.300 -0.356 0.000 0.877 186 V CB 1.697 33.206 31.823 -0.523 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.539 125.064 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 187 I C -0.396 175.729 176.117 0.013 0.000 1.007 187 I CA -0.708 60.576 61.300 -0.027 0.000 1.167 187 I CB 1.810 39.797 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.324 127.238 119.914 0.001 0.000 2.461 188 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 188 V C 0.357 176.315 176.094 -0.227 0.000 1.047 188 V CA -0.489 61.752 62.300 -0.099 0.000 0.955 188 V CB 0.955 32.685 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.146 124.543 120.500 -0.172 0.000 2.265 189 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 189 R C -1.147 174.988 176.300 -0.275 0.000 0.969 189 R CA -0.399 55.603 56.100 -0.164 0.000 0.832 189 R CB 1.213 31.569 30.300 0.092 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.506 123.308 119.950 -0.246 0.000 2.427 190 F HA 0.333 4.860 4.527 -0.000 0.000 0.352 190 F C 0.121 175.614 175.800 -0.511 0.000 1.100 190 F CA 0.331 58.229 58.000 -0.171 0.000 1.191 190 F CB 0.448 39.453 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.310 120.425 119.950 0.274 0.000 2.662 191 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 191 F C 0.518 176.403 175.800 0.141 0.000 1.113 191 F CA -0.667 57.435 58.000 0.171 0.000 0.951 191 F CB 1.615 40.679 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 -1.203 173.772 174.900 0.124 0.000 1.271 192 G CA -0.498 44.710 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.968 114.772 115.700 0.066 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.322 174.260 174.600 -0.030 0.000 1.138 193 S CA 0.155 58.373 58.200 0.030 0.000 1.072 193 S CB 1.610 64.827 63.200 0.028 0.000 1.097 193 S HN 1.615 nan 8.310 nan 0.000 0.468 194 V N 4.403 124.270 119.914 -0.079 0.000 2.614 194 V HA 0.736 4.856 4.120 -0.000 0.000 0.291 194 V C -0.098 175.865 176.094 -0.218 0.000 1.049 194 V CA 0.428 62.611 62.300 -0.195 0.000 1.038 194 V CB 1.139 32.742 31.823 -0.368 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.496 119.053 115.700 -0.239 0.000 2.541 195 S HA 0.547 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 1.245 64.357 63.200 -0.148 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.411 118.139 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.265 196 N C -1.270 174.044 175.510 -0.327 0.000 1.100 196 N CA 0.930 53.827 53.050 -0.255 0.000 0.715 196 N CB -1.260 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 0.030 120.354 120.570 -0.411 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.977 174.882 176.117 -0.430 0.000 1.219 197 I CA -0.339 60.662 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 4.460 124.050 119.800 -0.350 0.000 2.297 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 198 Q C -1.028 175.081 176.000 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 -0.426 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.344 120.192 120.400 0.225 0.000 2.412 199 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 199 K C 0.557 177.082 176.600 -0.125 0.000 1.027 199 K CA 0.459 56.827 56.287 0.134 0.000 0.989 199 K CB 0.220 32.815 32.500 0.158 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.368 110.669 108.800 -0.832 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 -0.761 173.812 174.900 -0.546 0.000 0.977 200 G CA -0.104 44.216 45.100 -1.301 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.002 122.087 121.300 -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 0.562 29.955 29.460 -0.112 0.000 1.184 201 W HN 0.223 nan 8.180 nan 0.000 0.544 202 N N 2.665 121.415 118.700 0.083 0.000 2.492 202 N HA 0.147 4.886 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 53.136 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 2.474 122.139 119.600 0.107 0.000 2.146 203 M HA 0.055 4.535 4.480 -0.000 0.000 0.352 203 M C 1.629 178.021 176.300 0.153 0.000 1.343 203 M CA -0.349 55.017 55.300 0.109 0.000 1.115 203 M CB 1.069 33.727 32.600 0.098 0.000 1.657 203 M HN 0.788 nan 8.290 nan 0.000 0.471 204 S N 2.666 118.440 115.700 0.122 0.000 2.381 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 204 S C 1.154 175.840 174.600 0.142 0.000 1.052 204 S CA 1.191 59.464 58.200 0.123 0.000 1.068 204 S CB -1.047 62.188 63.200 0.059 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.301 110.179 108.800 0.131 0.000 2.468 205 G HA2 0.408 4.368 3.960 -0.000 0.000 0.264 205 G HA3 0.408 4.368 3.960 -0.000 0.000 0.264 205 G C -0.168 174.860 174.900 0.214 0.000 1.460 205 G CA -0.056 45.123 45.100 0.131 0.000 1.060 205 G HN 0.438 nan 8.290 nan 0.000 0.543 206 T N 0.154 114.813 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 -0.000 0.000 0.316 206 T C -0.590 174.325 174.700 0.359 0.000 1.079 206 T CA 0.337 62.559 62.100 0.205 0.000 1.131 206 T CB 0.527 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 1.197 122.515 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 0.000 0.000 0.347 207 W C -0.366 176.173 176.519 0.033 0.000 1.136 207 W CA -1.317 56.050 57.345 0.037 0.000 1.286 207 W CB 0.346 29.829 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.202 123.242 119.914 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 -0.329 62.056 62.300 0.141 0.000 1.084 208 V CB -0.314 31.567 31.823 0.098 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.147 123.638 120.400 0.152 0.000 2.423 209 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 209 D C 1.182 177.623 176.300 0.236 0.000 1.142 209 D CA -0.074 54.033 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 1.930 122.546 120.500 0.193 0.000 2.119 210 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 210 R C -0.858 175.545 176.300 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 0.181 177.482 177.300 0.002 0.000 1.158 211 P CA 1.138 64.295 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 -1.240 118.768 119.950 0.098 0.000 2.704 212 F HA 0.213 4.739 4.527 -0.000 0.000 0.304 212 F C 1.235 177.149 175.800 0.190 0.000 1.094 212 F CA -0.414 57.667 58.000 0.136 0.000 1.275 212 F CB 0.180 39.257 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.440 123.108 120.500 0.280 0.000 2.442 213 R HA 0.151 4.491 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 -0.112 30.280 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 -0.322 177.043 177.300 0.108 0.000 1.272 214 P CA -0.348 62.864 63.100 0.187 0.000 0.819 214 P CB 1.000 32.798 31.700 0.163 0.000 1.122 215 A N 0.501 123.384 122.820 0.106 0.000 1.929 215 A HA 0.296 4.615 4.320 -0.000 0.000 0.216 215 A C 1.202 178.818 177.584 0.053 0.000 1.176 215 A CA 1.723 53.802 52.037 0.071 0.000 0.628 215 A CB -0.997 18.043 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.504 121.347 122.820 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 0.925 nan 8.150 nan 0.000 0.427 217 V N 1.712 121.618 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 217 V C -0.534 175.530 176.094 -0.050 0.000 1.009 217 V CA 0.353 62.632 62.300 -0.034 0.000 1.091 217 V CB 0.304 32.113 31.823 -0.023 0.000 0.960 217 V HN 0.709 nan 8.190 nan 0.000 0.476 218 Q N 5.086 124.828 119.800 -0.097 0.000 2.340 218 Q HA 0.374 4.714 4.340 -0.000 0.000 0.259 218 Q C -0.205 175.752 176.000 -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 0.124 174.742 174.600 0.029 0.000 1.113 219 S CA -0.412 57.816 58.200 0.047 0.000 1.064 219 S CB 0.077 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 3.987 125.285 121.223 0.124 0.000 2.305 220 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 220 L C -0.362 176.574 176.870 0.110 0.000 1.013 220 L CA -0.893 54.016 54.840 0.115 0.000 0.819 220 L CB 1.403 43.549 42.059 0.145 0.000 1.227 220 L HN 0.287 nan 8.230 nan 0.000 0.417 221 V N 2.520 122.412 119.914 -0.036 0.000 2.530 221 V HA 0.605 4.725 4.120 -0.000 0.000 0.282 221 V C 0.772 176.592 176.094 -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 2.305 110.373 108.800 -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 -1.155 0.000 1.353 222 G CA -0.439 43.650 45.100 -1.684 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.715 117.912 119.070 -0.738 0.000 2.894 223 H HA 0.398 4.954 4.556 -0.000 0.000 0.367 223 H C -1.296 173.973 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 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 2.419 122.125 119.950 -0.407 0.000 2.413 224 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 224 F C 1.058 176.708 175.800 -0.249 0.000 1.122 224 F CA -0.369 57.502 58.000 -0.214 0.000 1.160 224 F CB 0.690 39.599 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.892 125.795 122.820 0.138 0.000 2.548 225 A HA 0.407 4.727 4.320 -0.000 0.000 0.247 225 A C 1.363 179.027 177.584 0.133 0.000 1.067 225 A CA 0.606 52.742 52.037 0.165 0.000 0.757 225 A CB -0.711 18.376 19.000 0.145 0.000 0.996 225 A HN 1.553 nan 8.150 nan 0.000 0.504 226 G N 2.206 111.095 108.800 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 0.758 45.925 45.100 0.111 0.000 0.641 226 G HN 0.957 nan 8.290 nan 0.000 0.533 227 R N -0.535 120.035 120.500 0.118 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.021 176.427 176.300 0.176 0.000 1.351 227 R CA -0.183 55.971 56.100 0.089 0.000 1.052 227 R CB 0.506 30.821 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.151 119.340 120.400 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 -0.215 53.922 54.000 0.228 0.000 0.830 228 D CB 0.213 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 -1.049 113.592 114.554 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 -0.608 61.612 62.100 0.200 0.000 1.060 229 T CB 1.821 70.760 68.868 0.118 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.550 117.444 115.700 0.324 0.000 2.671 230 S HA 0.910 5.380 4.470 -0.000 0.000 0.299 230 S C -0.867 173.865 174.600 0.221 0.000 1.116 230 S CA -1.073 57.231 58.200 0.174 0.000 0.912 230 S CB 1.350 64.598 63.200 0.080 0.000 1.130 230 S HN 1.083 nan 8.310 nan 0.000 0.501 231 F N -1.502 118.299 119.950 -0.248 0.000 2.664 231 F HA 0.789 5.315 4.527 -0.000 0.000 0.317 231 F C -0.894 174.707 175.800 -0.331 0.000 1.108 231 F CA -0.905 56.886 58.000 -0.348 0.000 0.957 231 F CB 1.469 40.106 39.000 -0.605 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.415 120.276 119.070 -0.348 0.000 2.954 232 H HA 0.655 5.211 4.556 -0.000 0.000 0.361 232 H C -2.110 173.158 175.328 -0.100 0.000 1.122 232 H CA -1.061 54.823 56.048 -0.273 0.000 1.217 232 H CB 2.184 31.829 29.762 -0.196 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.718 121.284 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.942 175.254 176.117 0.132 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 7.031 127.527 120.400 0.159 0.000 2.380 234 D HA 0.396 5.035 4.640 -0.000 0.000 0.230 234 D C -0.114 176.211 176.300 0.042 0.000 1.154 234 D CA 0.184 54.266 54.000 0.138 0.000 0.859 234 D CB 1.076 42.012 40.800 0.227 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.403 123.947 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 -0.000 0.000 0.297 235 I C 0.637 176.687 176.117 -0.112 0.000 1.143 235 I CA -0.600 60.631 61.300 -0.115 0.000 1.271 235 I CB -0.040 37.840 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.761 126.401 118.700 -0.100 0.000 2.415 236 N HA 0.082 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 -1.153 51.853 53.050 -0.074 0.000 0.913 236 N CB 0.390 38.825 38.487 -0.088 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.715 178.044 177.300 0.048 0.000 1.147 237 P CA 1.055 64.168 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 -1.034 117.690 118.700 0.040 0.000 2.461 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 238 N C 1.329 176.936 175.510 0.161 0.000 1.134 238 N CA 1.016 54.140 53.050 0.123 0.000 0.878 238 N CB -0.795 37.800 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.061 108.869 108.800 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 0.012 174.699 174.900 -0.355 0.000 0.987 239 G CA 0.287 45.392 45.100 0.010 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.266 115.441 115.700 -0.874 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 -0.237 57.135 58.200 -1.379 0.000 1.058 240 S CB 1.359 63.707 63.200 -1.420 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.090 123.396 120.570 -0.441 0.000 2.330 241 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 241 I C 0.152 176.235 176.117 -0.057 0.000 1.025 241 I CA -0.178 61.036 61.300 -0.143 0.000 1.197 241 I CB 1.140 39.122 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.364 119.917 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.435 174.266 174.700 0.001 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.002 0.000 1.002 242 T CB 0.703 69.597 68.868 0.042 0.000 0.919 242 T HN 0.475 nan 8.240 nan 0.000 0.468 243 W N 3.781 124.941 121.300 -0.234 0.000 2.216 243 W HA 0.209 4.869 4.660 -0.000 0.000 0.326 243 W C -1.261 174.974 176.519 -0.475 0.000 1.319 243 W CA -0.827 56.394 57.345 -0.205 0.000 1.213 243 W CB 0.483 29.866 29.460 -0.128 0.000 1.171 243 W HN 0.859 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 0.658 176.787 176.519 -0.649 0.000 0.891 244 W CA -0.406 56.544 57.345 -0.659 0.000 2.000 244 W CB 0.310 29.315 29.460 -0.759 0.000 1.081 244 W HN 0.407 nan 8.180 nan 0.000 0.499 245 G N 0.469 108.709 108.800 -0.933 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 -0.363 174.690 174.900 0.255 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 -0.388 122.652 122.820 0.367 0.000 2.351 246 A HA 0.466 4.786 4.320 -0.000 0.000 0.257 246 A C 0.251 178.027 177.584 0.321 0.000 1.087 246 A CA -0.528 51.678 52.037 0.282 0.000 0.798 246 A CB 0.021 19.119 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.559 119.357 118.700 0.163 0.000 2.411 247 N HA 0.165 4.905 4.740 -0.000 0.000 0.265 247 N C -0.684 174.797 175.510 -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 38.460 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.661 122.141 120.570 -0.150 0.000 2.377 248 I HA 0.150 4.320 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 -0.918 60.259 61.300 -0.206 0.000 1.185 248 I CB 1.226 39.056 38.000 -0.285 0.000 1.341 248 I HN 0.533 nan 8.210 nan 0.000 0.455 249 D N 5.174 125.471 120.400 -0.171 0.000 2.403 249 D HA 0.156 4.796 4.640 -0.000 0.000 0.278 249 D C 0.787 176.998 176.300 -0.150 0.000 1.230 249 D CA -0.366 53.544 54.000 -0.151 0.000 1.062 249 D CB 0.553 41.282 40.800 -0.118 0.000 1.119 249 D HN 0.302 nan 8.370 nan 0.000 0.557 250 K N -1.238 119.088 120.400 -0.122 0.000 2.209 250 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 250 K C 0.213 176.754 176.600 -0.098 0.000 1.048 250 K CA 0.953 57.176 56.287 -0.107 0.000 0.940 250 K CB -0.471 31.977 32.500 -0.086 0.000 0.729 250 K HN 0.415 nan 8.250 nan 0.000 0.451 251 T N 4.227 118.722 114.554 -0.097 0.000 2.799 251 T HA 0.121 4.471 4.350 -0.000 0.000 0.296 251 T C -2.386 172.255 174.700 -0.099 0.000 0.947 251 T CA -1.271 60.777 62.100 -0.087 0.000 1.141 251 T CB 0.990 69.809 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 -0.661 62.395 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 1.960 122.504 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.620 176.805 176.117 0.113 0.000 0.992 253 I CA -1.010 60.298 61.300 0.013 0.000 1.154 253 I CB 1.550 39.502 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.229 127.119 122.820 0.116 0.000 2.545 254 A HA 0.423 4.743 4.320 -0.000 0.000 0.253 254 A C 0.462 178.142 177.584 0.159 0.000 1.074 254 A CA 0.032 52.145 52.037 0.128 0.000 0.760 254 A CB -0.511 18.558 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.052 116.672 114.554 0.109 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.315 174.458 174.700 0.122 0.000 0.988 255 T CA -0.940 61.198 62.100 0.062 0.000 0.957 255 T CB 1.075 69.868 68.868 -0.126 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.642 122.202 120.500 0.099 0.000 2.725 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.123 176.206 176.300 0.048 0.000 0.987 256 R CA -0.727 55.390 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 1.177 nan 8.270 nan 0.000 0.463 257 G N 1.175 110.029 108.800 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 44.273 45.100 0.152 0.000 0.914 257 G HN 0.356 nan 8.290 nan 0.000 0.638 258 N N -0.823 117.943 118.700 0.109 0.000 2.314 258 N HA 0.762 5.502 4.740 -0.000 0.000 0.294 258 N C -0.024 175.519 175.510 0.055 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 0.004 0.000 1.321 258 N HN 1.021 nan 8.380 nan 0.000 0.481 259 G N 0.023 108.835 108.800 0.021 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 -1.085 173.839 174.900 0.040 0.000 1.442 259 G CA -0.397 44.728 45.100 0.042 0.000 1.009 259 G HN 0.396 nan 8.290 nan 0.000 0.515 260 S N 0.477 116.180 115.700 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 1.044 64.156 63.200 -0.147 0.000 1.038 260 S HN 0.842 nan 8.310 nan 0.000 0.498 261 Y N -0.421 119.753 120.300 -0.211 0.000 2.609 261 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 261 Y C -2.060 173.739 175.900 -0.169 0.000 1.129 261 Y CA -1.715 56.255 58.100 -0.218 0.000 1.040 261 Y CB 0.533 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 3.002 122.995 119.950 0.071 0.000 2.420 262 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 262 F C 0.927 176.783 175.800 0.093 0.000 1.113 262 F CA -1.235 56.757 58.000 -0.013 0.000 1.059 262 F CB 1.373 40.375 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.150 121.845 120.570 0.208 0.000 2.206 263 I HA -0.116 4.054 4.170 -0.000 0.000 0.239 263 I C 1.246 177.439 176.117 0.127 0.000 1.078 263 I CA 0.823 62.231 61.300 0.181 0.000 1.367 263 I CB -0.166 37.884 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 32.470 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543