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_A 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 0.000 174.700 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 0.001 0.000 0.612 3 I N 2.210 122.769 120.570 -0.019 0.000 2.362 3 I HA 0.464 4.634 4.170 0.000 0.000 0.289 3 I C 0.050 176.131 176.117 -0.059 0.000 0.994 3 I CA -0.911 60.370 61.300 -0.032 0.000 1.158 3 I CB 1.744 39.708 38.000 -0.060 0.000 1.315 3 I HN 0.392 nan 8.210 nan 0.000 0.451 4 K N 5.697 126.070 120.400 -0.044 0.000 2.263 4 K HA 0.410 4.730 4.320 0.000 0.000 0.272 4 K C -0.940 175.459 176.600 -0.334 0.000 1.033 4 K CA -0.515 55.678 56.287 -0.157 0.000 0.884 4 K CB 1.393 33.875 32.500 -0.029 0.000 1.107 4 K HN 0.552 nan 8.250 nan 0.000 0.460 5 N N 1.809 120.198 118.700 -0.519 0.000 2.473 5 N HA 0.360 5.100 4.740 0.000 0.000 0.291 5 N C -0.014 175.100 175.510 -0.660 0.000 1.083 5 N CA -0.314 52.415 53.050 -0.534 0.000 0.951 5 N CB 0.813 38.667 38.487 -1.055 0.000 1.164 5 N HN 0.367 nan 8.380 nan 0.000 0.480 6 F N -0.940 119.124 119.950 0.190 0.000 2.347 6 F HA 0.152 4.679 4.527 0.000 0.000 0.266 6 F C 1.265 177.105 175.800 0.067 0.000 0.884 6 F CA -0.144 57.936 58.000 0.134 0.000 1.123 6 F CB 0.169 39.205 39.000 0.060 0.000 1.098 6 F HN 0.271 nan 8.300 nan 0.000 0.803 7 T N 2.525 117.098 114.554 0.032 0.000 4.099 7 T HA 0.290 4.640 4.350 0.000 0.000 0.223 7 T C -0.919 173.356 174.700 -0.708 0.000 0.968 7 T CA 0.492 62.422 62.100 -0.284 0.000 0.966 7 T CB -1.512 67.162 68.868 -0.324 0.000 1.328 7 T HN -0.119 nan 8.240 nan 0.000 0.783 8 F N 0.668 120.604 119.950 -0.023 0.000 2.613 8 F HA 0.510 5.037 4.527 0.000 0.000 0.310 8 F C -0.132 175.776 175.800 0.181 0.000 1.085 8 F CA -2.421 55.560 58.000 -0.032 0.000 0.945 8 F CB 1.302 40.064 39.000 -0.397 0.000 1.298 8 F HN 0.264 nan 8.300 nan 0.000 0.455 9 F N 0.866 120.987 119.950 0.286 0.000 2.484 9 F HA 0.536 5.063 4.527 0.000 0.000 0.360 9 F C -0.067 175.943 175.800 0.350 0.000 1.101 9 F CA -0.195 57.956 58.000 0.252 0.000 1.251 9 F CB 0.674 39.765 39.000 0.151 0.000 1.132 9 F HN 0.278 nan 8.300 nan 0.000 0.570 10 S N 7.512 123.275 115.700 0.105 0.000 2.415 10 S HA 0.237 4.707 4.470 0.000 0.000 0.313 10 S C -1.724 172.768 174.600 -0.180 0.000 1.067 10 S CA -0.850 57.272 58.200 -0.131 0.000 1.099 10 S CB 1.003 64.180 63.200 -0.038 0.000 0.991 10 S HN 0.584 nan 8.310 nan 0.000 0.491 11 P HA -0.082 nan 4.420 nan 0.000 0.216 11 P C 0.518 177.820 177.300 0.003 0.000 1.150 11 P CA 1.120 64.139 63.100 -0.135 0.000 0.843 11 P CB 0.144 31.713 31.700 -0.218 0.000 0.787 12 N N -1.827 116.827 118.700 -0.076 0.000 2.275 12 N HA 0.098 4.838 4.740 0.000 0.000 0.236 12 N C -0.165 175.322 175.510 -0.038 0.000 1.154 12 N CA 0.103 53.126 53.050 -0.044 0.000 0.866 12 N CB 0.206 38.652 38.487 -0.069 0.000 1.093 12 N HN -0.108 nan 8.380 nan 0.000 0.515 13 S N -0.760 114.930 115.700 -0.018 0.000 3.358 13 S HA -0.185 4.285 4.470 0.000 0.000 0.309 13 S C 1.375 175.957 174.600 -0.031 0.000 1.247 13 S CA 1.759 59.961 58.200 0.004 0.000 0.961 13 S CB -1.685 61.531 63.200 0.026 0.000 1.074 13 S HN 0.729 nan 8.310 nan 0.000 0.625 14 T N -3.427 111.071 114.554 -0.094 0.000 2.969 14 T HA 0.314 4.665 4.350 0.000 0.000 0.258 14 T C 1.088 175.663 174.700 -0.208 0.000 0.962 14 T CA 0.415 62.448 62.100 -0.111 0.000 0.903 14 T CB 0.152 68.962 68.868 -0.096 0.000 1.177 14 T HN 0.173 nan 8.240 nan 0.000 0.511 15 E N 1.697 121.671 120.200 -0.376 0.000 2.049 15 E HA 0.030 4.381 4.350 0.000 0.000 0.198 15 E C -0.344 175.737 176.600 -0.866 0.000 1.007 15 E CA 1.395 57.330 56.400 -0.775 0.000 0.809 15 E CB -0.245 28.724 29.700 -1.217 0.000 0.749 15 E HN 0.657 nan 8.360 nan 0.000 0.450 16 F N 0.863 120.767 119.950 -0.076 0.000 2.449 16 F HA 0.317 4.844 4.527 0.000 0.000 0.329 16 F C -2.197 173.607 175.800 0.006 0.000 1.245 16 F CA -2.891 55.059 58.000 -0.084 0.000 1.193 16 F CB 0.489 39.445 39.000 -0.072 0.000 1.425 16 F HN -0.155 nan 8.300 nan 0.000 0.544 17 P HA 0.148 nan 4.420 nan 0.000 0.276 17 P C -0.465 177.013 177.300 0.297 0.000 1.230 17 P CA -0.152 63.048 63.100 0.166 0.000 0.776 17 P CB 2.369 34.130 31.700 0.102 0.000 0.888 18 V N 2.950 123.028 119.914 0.274 0.000 2.350 18 V HA 0.655 4.775 4.120 0.000 0.000 0.276 18 V C 0.304 176.480 176.094 0.136 0.000 1.028 18 V CA -0.164 62.315 62.300 0.298 0.000 0.860 18 V CB 0.465 32.433 31.823 0.243 0.000 0.990 18 V HN 0.706 nan 8.190 nan 0.000 0.453 19 G N 4.338 113.193 108.800 0.092 0.000 2.537 19 G HA2 0.367 4.327 3.960 0.000 0.000 0.273 19 G HA3 0.367 4.327 3.960 0.000 0.000 0.273 19 G C 0.972 175.846 174.900 -0.042 0.000 1.189 19 G CA 0.100 45.218 45.100 0.029 0.000 0.881 19 G HN 1.394 nan 8.290 nan 0.000 0.535 20 S N 0.472 116.167 115.700 -0.009 0.000 2.402 20 S HA -0.181 4.289 4.470 0.000 0.000 0.229 20 S C 1.976 176.551 174.600 -0.042 0.000 1.021 20 S CA 1.368 59.564 58.200 -0.008 0.000 0.974 20 S CB -0.347 62.875 63.200 0.037 0.000 0.800 20 S HN 0.748 nan 8.310 nan 0.000 0.484 21 N N 3.013 121.685 118.700 -0.047 0.000 2.188 21 N HA -0.133 4.607 4.740 0.000 0.000 0.184 21 N C 1.098 176.520 175.510 -0.146 0.000 1.018 21 N CA 1.626 54.644 53.050 -0.053 0.000 0.858 21 N CB -1.126 37.348 38.487 -0.021 0.000 0.989 21 N HN 0.632 nan 8.380 nan 0.000 0.426 22 N N 0.818 119.356 118.700 -0.269 0.000 2.142 22 N HA -0.088 4.652 4.740 0.000 0.000 0.186 22 N C 0.951 176.191 175.510 -0.450 0.000 1.023 22 N CA 1.267 54.018 53.050 -0.498 0.000 0.852 22 N CB -0.088 37.790 38.487 -1.016 0.000 0.998 22 N HN 0.155 nan 8.380 nan 0.000 0.424 23 D N 0.025 120.180 120.400 -0.409 0.000 2.144 23 D HA -0.031 4.610 4.640 0.000 0.000 0.200 23 D C 2.125 178.013 176.300 -0.687 0.000 0.978 23 D CA 0.841 54.468 54.000 -0.623 0.000 0.833 23 D CB -0.664 39.826 40.800 -0.516 0.000 0.961 23 D HN 0.322 nan 8.370 nan 0.000 0.470 24 G N 0.943 109.577 108.800 -0.277 0.000 2.459 24 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 24 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 24 G C 1.623 176.469 174.900 -0.090 0.000 1.183 24 G CA 0.832 45.889 45.100 -0.072 0.000 0.776 24 G HN 0.268 nan 8.290 nan 0.000 0.552 25 K N -0.335 119.990 120.400 -0.125 0.000 2.057 25 K HA -0.007 4.313 4.320 0.000 0.000 0.207 25 K C 2.416 178.942 176.600 -0.124 0.000 1.049 25 K CA 1.068 57.295 56.287 -0.101 0.000 0.931 25 K CB -0.326 32.123 32.500 -0.086 0.000 0.714 25 K HN 0.293 nan 8.250 nan 0.000 0.440 26 L N 0.498 121.590 121.223 -0.220 0.000 1.989 26 L HA -0.228 4.112 4.340 0.000 0.000 0.211 26 L C 2.052 178.886 176.870 -0.059 0.000 1.071 26 L CA 1.820 56.544 54.840 -0.193 0.000 0.749 26 L CB -0.653 41.209 42.059 -0.328 0.000 0.890 26 L HN 0.108 nan 8.230 nan 0.000 0.431 27 Y N -0.454 119.817 120.300 -0.048 0.000 2.181 27 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 27 Y C 2.601 178.470 175.900 -0.052 0.000 1.146 27 Y CA 1.491 59.567 58.100 -0.041 0.000 1.164 27 Y CB -1.045 37.400 38.460 -0.025 0.000 0.982 27 Y HN 0.226 nan 8.280 nan 0.000 0.515 28 M N -1.094 118.549 119.600 0.072 0.000 2.108 28 M HA -0.275 4.205 4.480 0.000 0.000 0.261 28 M C 2.164 178.448 176.300 -0.027 0.000 1.066 28 M CA 1.845 57.128 55.300 -0.028 0.000 1.107 28 M CB -0.454 32.065 32.600 -0.135 0.000 1.356 28 M HN 0.261 nan 8.290 nan 0.000 0.406 29 M N -0.254 119.335 119.600 -0.019 0.000 2.175 29 M HA -0.156 4.324 4.480 0.000 0.000 0.264 29 M C 2.039 178.341 176.300 0.003 0.000 1.063 29 M CA 1.379 56.670 55.300 -0.014 0.000 1.119 29 M CB -0.347 32.243 32.600 -0.017 0.000 1.377 29 M HN 0.262 nan 8.290 nan 0.000 0.415 30 L N -1.142 120.098 121.223 0.028 0.000 2.056 30 L HA -0.179 4.161 4.340 0.000 0.000 0.207 30 L C 2.543 179.422 176.870 0.014 0.000 1.078 30 L CA 1.327 56.186 54.840 0.031 0.000 0.749 30 L CB -0.787 41.312 42.059 0.067 0.000 0.901 30 L HN 0.291 nan 8.230 nan 0.000 0.433 31 T N -1.106 113.456 114.554 0.012 0.000 3.067 31 T HA 0.130 4.480 4.350 0.000 0.000 0.257 31 T C 1.048 175.739 174.700 -0.014 0.000 1.105 31 T CA 0.722 62.819 62.100 -0.006 0.000 1.104 31 T CB -0.131 68.731 68.868 -0.011 0.000 0.925 31 T HN 0.595 nan 8.240 nan 0.000 0.498 32 G N 2.757 111.547 108.800 -0.017 0.000 2.326 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.286 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.286 32 G C -0.125 174.755 174.900 -0.033 0.000 1.096 32 G CA 0.484 45.570 45.100 -0.023 0.000 1.003 32 G HN 0.770 nan 8.290 nan 0.000 0.503 33 M N -0.793 118.776 119.600 -0.052 0.000 2.528 33 M HA 0.822 5.302 4.480 0.000 0.000 0.321 33 M C -0.226 176.000 176.300 -0.124 0.000 1.153 33 M CA -0.910 54.349 55.300 -0.069 0.000 0.951 33 M CB 1.959 34.521 32.600 -0.064 0.000 1.705 33 M HN 0.147 nan 8.290 nan 0.000 0.451 34 D N 1.116 121.450 120.400 -0.110 0.000 2.588 34 D HA 0.238 4.878 4.640 0.000 0.000 0.268 34 D C -0.053 176.135 176.300 -0.188 0.000 1.176 34 D CA -0.319 53.590 54.000 -0.152 0.000 1.080 34 D CB 0.161 40.947 40.800 -0.024 0.000 1.186 34 D HN 0.690 nan 8.370 nan 0.000 0.619 35 Y N -1.112 119.208 120.300 0.034 0.000 2.529 35 Y HA 0.200 4.750 4.550 0.000 0.000 0.290 35 Y C 1.631 177.559 175.900 0.046 0.000 1.177 35 Y CA 0.221 58.346 58.100 0.042 0.000 1.305 35 Y CB 0.066 38.548 38.460 0.038 0.000 1.047 35 Y HN 0.080 nan 8.280 nan 0.000 0.522 36 R N -1.072 119.512 120.500 0.139 0.000 2.427 36 R HA 0.176 4.516 4.340 0.000 0.000 0.262 36 R C 0.436 176.778 176.300 0.071 0.000 0.943 36 R CA 0.207 56.369 56.100 0.104 0.000 1.081 36 R CB 0.580 30.930 30.300 0.084 0.000 1.166 36 R HN 0.019 nan 8.270 nan 0.000 0.534 37 T N 0.073 114.661 114.554 0.056 0.000 2.804 37 T HA 0.590 4.940 4.350 0.000 0.000 0.290 37 T C -1.449 173.271 174.700 0.033 0.000 1.099 37 T CA -0.708 61.414 62.100 0.037 0.000 1.011 37 T CB 1.377 70.254 68.868 0.014 0.000 1.291 37 T HN 0.082 nan 8.240 nan 0.000 0.523 38 I N -0.646 119.934 120.570 0.015 0.000 3.264 38 I HA 0.754 4.924 4.170 0.000 0.000 0.315 38 I C -1.540 174.549 176.117 -0.047 0.000 1.154 38 I CA -1.298 59.993 61.300 -0.015 0.000 0.962 38 I CB 1.915 39.905 38.000 -0.016 0.000 1.265 38 I HN 0.521 nan 8.210 nan 0.000 0.463 39 R N 2.558 123.005 120.500 -0.088 0.000 2.480 39 R HA 0.615 4.955 4.340 0.000 0.000 0.306 39 R C -0.767 175.430 176.300 -0.172 0.000 0.958 39 R CA -0.639 55.400 56.100 -0.102 0.000 0.861 39 R CB 1.952 32.206 30.300 -0.077 0.000 1.171 39 R HN 0.723 nan 8.270 nan 0.000 0.445 40 R N 2.314 122.709 120.500 -0.174 0.000 2.604 40 R HA 0.414 4.754 4.340 0.000 0.000 0.281 40 R C -1.514 174.627 176.300 -0.265 0.000 1.020 40 R CA -0.705 55.250 56.100 -0.241 0.000 0.899 40 R CB 1.911 32.098 30.300 -0.188 0.000 1.205 40 R HN 0.484 nan 8.270 nan 0.000 0.450 41 K N 2.321 122.497 120.400 -0.373 0.000 2.565 41 K HA 0.304 4.624 4.320 0.000 0.000 0.249 41 K C -1.699 174.520 176.600 -0.634 0.000 0.958 41 K CA -0.477 55.454 56.287 -0.593 0.000 0.806 41 K CB 1.334 33.242 32.500 -0.987 0.000 1.194 41 K HN 0.400 nan 8.250 nan 0.000 0.434 42 D N 4.612 124.762 120.400 -0.416 0.000 2.393 42 D HA 0.105 4.745 4.640 0.000 0.000 0.232 42 D C 0.253 176.402 176.300 -0.252 0.000 1.192 42 D CA -0.095 53.774 54.000 -0.217 0.000 0.882 42 D CB 0.226 40.994 40.800 -0.054 0.000 1.038 42 D HN 0.594 nan 8.370 nan 0.000 0.499 43 W N 1.830 123.140 121.300 0.016 0.000 2.402 43 W HA -0.105 4.555 4.660 0.000 0.000 0.286 43 W C 1.060 177.590 176.519 0.017 0.000 1.221 43 W CA 0.124 57.477 57.345 0.013 0.000 1.257 43 W CB 0.073 29.540 29.460 0.012 0.000 1.120 43 W HN 0.220 nan 8.180 nan 0.000 0.551 44 S N -1.330 114.490 115.700 0.201 0.000 2.570 44 S HA 0.559 5.029 4.470 0.000 0.000 0.286 44 S C -0.375 174.272 174.600 0.078 0.000 1.099 44 S CA -1.046 57.227 58.200 0.121 0.000 0.913 44 S CB 1.755 65.025 63.200 0.117 0.000 1.085 44 S HN -0.129 nan 8.310 nan 0.000 0.480 45 S N 3.333 119.060 115.700 0.046 0.000 2.537 45 S HA 0.314 4.784 4.470 0.000 0.000 0.286 45 S C -2.267 172.340 174.600 0.011 0.000 1.299 45 S CA -0.398 57.815 58.200 0.022 0.000 1.067 45 S CB -0.249 62.954 63.200 0.006 0.000 0.864 45 S HN 0.591 nan 8.310 nan 0.000 0.494 46 P HA 0.203 nan 4.420 nan 0.000 0.269 46 P C -0.946 176.290 177.300 -0.106 0.000 1.215 46 P CA -0.170 62.869 63.100 -0.102 0.000 0.780 46 P CB 0.377 31.923 31.700 -0.258 0.000 0.898 47 L N 3.002 124.157 121.223 -0.114 0.000 2.322 47 L HA 0.406 4.746 4.340 0.000 0.000 0.281 47 L C 0.211 177.021 176.870 -0.100 0.000 1.014 47 L CA -0.708 54.083 54.840 -0.081 0.000 0.815 47 L CB 1.134 43.167 42.059 -0.044 0.000 1.247 47 L HN 0.258 nan 8.230 nan 0.000 0.421 48 N N 2.011 120.663 118.700 -0.081 0.000 2.422 48 N HA 0.392 5.132 4.740 0.000 0.000 0.266 48 N C -0.539 174.942 175.510 -0.049 0.000 1.007 48 N CA -0.310 52.695 53.050 -0.075 0.000 0.941 48 N CB 1.835 40.280 38.487 -0.070 0.000 1.115 48 N HN 0.577 nan 8.380 nan 0.000 0.492 49 T N -0.980 113.548 114.554 -0.043 0.000 2.965 49 T HA 0.699 5.049 4.350 0.000 0.000 0.306 49 T C 0.489 175.175 174.700 -0.024 0.000 0.991 49 T CA -0.325 61.758 62.100 -0.028 0.000 1.001 49 T CB 1.526 70.381 68.868 -0.021 0.000 0.984 49 T HN 0.676 nan 8.240 nan 0.000 0.446 50 A N 3.551 126.359 122.820 -0.020 0.000 5.483 50 A HA -0.184 4.136 4.320 0.000 0.000 0.309 50 A C 0.565 178.137 177.584 -0.020 0.000 1.898 50 A CA 1.019 53.046 52.037 -0.017 0.000 0.716 50 A CB -1.632 17.361 19.000 -0.011 0.000 1.309 50 A HN 1.138 nan 8.150 nan 0.000 0.380 51 L N 1.685 122.899 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.652 4.340 0.000 0.000 0.235 51 L C 0.001 176.862 176.870 -0.014 0.000 1.344 51 L CA -0.078 54.752 54.840 -0.016 0.000 1.245 51 L CB -0.949 41.104 42.059 -0.009 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.217 118.903 118.700 -0.024 0.000 2.405 52 N HA 0.356 5.096 4.740 0.000 0.000 0.274 52 N C -1.562 173.913 175.510 -0.058 0.000 1.170 52 N CA -0.403 52.632 53.050 -0.025 0.000 0.848 52 N CB 3.507 41.986 38.487 -0.014 0.000 1.629 52 N HN -0.125 nan 8.380 nan 0.000 0.481 53 V N 1.365 121.231 119.914 -0.081 0.000 2.444 53 V HA 0.306 4.426 4.120 0.000 0.000 0.294 53 V C -0.665 175.297 176.094 -0.219 0.000 1.022 53 V CA -0.437 61.745 62.300 -0.197 0.000 0.850 53 V CB 1.586 33.231 31.823 -0.297 0.000 0.992 53 V HN 0.678 nan 8.190 nan 0.000 0.426 54 Q N 5.641 125.312 119.800 -0.216 0.000 2.368 54 Q HA 0.391 4.731 4.340 0.000 0.000 0.256 54 Q C -1.726 174.163 176.000 -0.185 0.000 0.980 54 Q CA -0.631 55.103 55.803 -0.116 0.000 0.887 54 Q CB 1.019 29.735 28.738 -0.038 0.000 1.221 54 Q HN 0.796 nan 8.270 nan 0.000 0.458 55 Y N 3.050 123.393 120.300 0.073 0.000 2.539 55 Y HA 0.023 4.573 4.550 0.000 0.000 0.352 55 Y C 1.718 177.658 175.900 0.068 0.000 1.004 55 Y CA 0.172 58.320 58.100 0.080 0.000 1.278 55 Y CB 0.935 39.461 38.460 0.110 0.000 1.136 55 Y HN 0.754 nan 8.280 nan 0.000 0.528 56 T N -1.370 113.274 114.554 0.149 0.000 2.770 56 T HA -0.098 4.252 4.350 0.000 0.000 0.263 56 T C 0.639 175.423 174.700 0.140 0.000 1.039 56 T CA 1.210 63.379 62.100 0.115 0.000 1.142 56 T CB -0.014 68.899 68.868 0.076 0.000 0.868 56 T HN 0.423 nan 8.240 nan 0.000 0.435 57 N N 0.837 119.643 118.700 0.176 0.000 2.827 57 N HA 0.253 4.993 4.740 0.000 0.000 0.240 57 N C -2.043 173.626 175.510 0.265 0.000 1.352 57 N CA -0.235 52.943 53.050 0.212 0.000 0.760 57 N CB 1.273 39.888 38.487 0.213 0.000 1.426 57 N HN 0.215 nan 8.380 nan 0.000 0.561 58 T N 1.048 115.713 114.554 0.185 0.000 2.824 58 T HA 0.503 4.853 4.350 0.000 0.000 0.282 58 T C -0.458 174.214 174.700 -0.046 0.000 0.993 58 T CA -0.327 61.802 62.100 0.050 0.000 0.967 58 T CB 1.168 70.043 68.868 0.012 0.000 0.960 58 T HN 0.201 nan 8.240 nan 0.000 0.441 59 S N 2.782 118.443 115.700 -0.066 0.000 2.489 59 S HA 0.704 5.174 4.470 0.000 0.000 0.291 59 S C -0.362 173.943 174.600 -0.491 0.000 1.151 59 S CA -0.662 57.407 58.200 -0.219 0.000 1.082 59 S CB 0.504 63.858 63.200 0.256 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.674 122.706 120.570 -0.896 0.000 2.647 60 I HA 0.488 4.658 4.170 0.000 0.000 0.295 60 I C -1.096 174.466 176.117 -0.925 0.000 1.078 60 I CA -0.629 60.094 61.300 -0.961 0.000 1.048 60 I CB 1.922 39.169 38.000 -1.255 0.000 1.239 60 I HN 0.452 nan 8.210 nan 0.000 0.421 61 I N 4.888 125.192 120.570 -0.444 0.000 2.382 61 I HA 0.644 4.814 4.170 0.000 0.000 0.286 61 I C -0.260 175.805 176.117 -0.086 0.000 1.002 61 I CA -0.363 60.828 61.300 -0.182 0.000 1.135 61 I CB 1.723 39.702 38.000 -0.035 0.000 1.288 61 I HN 0.600 nan 8.210 nan 0.000 0.448 62 A N 4.248 127.107 122.820 0.065 0.000 2.353 62 A HA 0.682 5.002 4.320 0.000 0.000 0.299 62 A C 0.573 178.273 177.584 0.192 0.000 1.089 62 A CA -0.111 52.018 52.037 0.153 0.000 0.736 62 A CB 1.232 20.395 19.000 0.270 0.000 1.195 62 A HN 1.102 nan 8.150 nan 0.000 0.447 63 G N 1.259 110.145 108.800 0.144 0.000 2.249 63 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 63 G C 1.625 176.592 174.900 0.112 0.000 1.036 63 G CA 1.303 46.500 45.100 0.161 0.000 0.824 63 G HN 2.837 nan 8.290 nan 0.000 0.504 64 G N -1.767 107.080 108.800 0.078 0.000 2.168 64 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 64 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 64 G C 0.477 175.532 174.900 0.258 0.000 0.977 64 G CA 0.884 46.077 45.100 0.155 0.000 0.659 64 G HN 1.051 nan 8.290 nan 0.000 0.533 65 R N -0.357 120.284 120.500 0.235 0.000 2.255 65 R HA 0.484 4.824 4.340 0.000 0.000 0.326 65 R C -0.527 175.956 176.300 0.304 0.000 0.986 65 R CA -1.036 55.236 56.100 0.286 0.000 0.847 65 R CB 0.811 31.270 30.300 0.265 0.000 1.111 65 R HN 0.327 nan 8.270 nan 0.000 0.452 66 Y N 4.636 125.030 120.300 0.156 0.000 2.313 66 Y HA 0.462 5.012 4.550 0.000 0.000 0.332 66 Y C -0.789 175.203 175.900 0.154 0.000 1.071 66 Y CA -0.711 57.403 58.100 0.024 0.000 1.169 66 Y CB 0.634 39.071 38.460 -0.038 0.000 1.192 66 Y HN 0.561 nan 8.280 nan 0.000 0.487 67 F N 1.693 121.257 119.950 -0.644 0.000 2.668 67 F HA 0.672 5.199 4.527 0.000 0.000 0.309 67 F C -1.732 173.702 175.800 -0.611 0.000 1.117 67 F CA -1.301 56.417 58.000 -0.470 0.000 0.951 67 F CB 1.413 40.286 39.000 -0.212 0.000 1.323 67 F HN 0.371 nan 8.300 nan 0.000 0.451 68 E N 2.178 122.290 120.200 -0.146 0.000 2.222 68 E HA 0.551 4.901 4.350 0.000 0.000 0.267 68 E C -1.464 175.157 176.600 0.035 0.000 0.884 68 E CA -0.912 55.417 56.400 -0.118 0.000 0.764 68 E CB 2.872 32.556 29.700 -0.027 0.000 1.169 68 E HN 0.593 nan 8.360 nan 0.000 0.413 69 L N 4.317 125.552 121.223 0.020 0.000 2.264 69 L HA 0.392 4.732 4.340 0.000 0.000 0.287 69 L C -0.754 176.185 176.870 0.115 0.000 1.039 69 L CA -0.413 54.474 54.840 0.079 0.000 0.829 69 L CB 0.116 42.199 42.059 0.040 0.000 1.211 69 L HN 0.359 nan 8.230 nan 0.000 0.427 70 L N 4.181 125.467 121.223 0.105 0.000 2.318 70 L HA 0.368 4.708 4.340 0.000 0.000 0.277 70 L C 0.068 176.995 176.870 0.096 0.000 1.008 70 L CA -0.579 54.320 54.840 0.098 0.000 0.846 70 L CB 0.909 43.011 42.059 0.072 0.000 1.220 70 L HN 0.652 nan 8.230 nan 0.000 0.423 71 N N 1.613 120.377 118.700 0.107 0.000 2.714 71 N HA -0.227 4.513 4.740 0.000 0.000 0.253 71 N C -0.369 175.203 175.510 0.103 0.000 1.024 71 N CA 0.432 53.536 53.050 0.092 0.000 0.726 71 N CB -0.530 37.995 38.487 0.063 0.000 0.908 71 N HN 0.570 nan 8.380 nan 0.000 0.542 72 E N 0.819 121.111 120.200 0.154 0.000 2.092 72 E HA 0.299 4.649 4.350 0.000 0.000 0.271 72 E C -0.856 175.870 176.600 0.210 0.000 0.919 72 E CA -0.363 56.141 56.400 0.173 0.000 0.760 72 E CB 0.904 30.717 29.700 0.190 0.000 1.106 72 E HN 0.144 nan 8.360 nan 0.000 0.408 73 T N 3.626 118.262 114.554 0.138 0.000 2.799 73 T HA 0.444 4.794 4.350 0.000 0.000 0.286 73 T C -0.599 174.177 174.700 0.125 0.000 0.973 73 T CA -0.600 61.564 62.100 0.107 0.000 1.035 73 T CB 1.018 69.919 68.868 0.055 0.000 0.932 73 T HN 0.235 nan 8.240 nan 0.000 0.469 74 V N 2.720 122.713 119.914 0.131 0.000 2.409 74 V HA 0.652 4.772 4.120 0.000 0.000 0.291 74 V C 0.409 176.543 176.094 0.067 0.000 1.020 74 V CA -1.202 61.175 62.300 0.128 0.000 0.848 74 V CB 1.279 33.226 31.823 0.207 0.000 0.990 74 V HN 1.092 nan 8.190 nan 0.000 0.430 75 A N 6.382 129.234 122.820 0.053 0.000 2.401 75 A HA 0.761 5.081 4.320 0.000 0.000 0.259 75 A C -0.418 177.183 177.584 0.028 0.000 1.103 75 A CA -0.150 51.906 52.037 0.031 0.000 0.789 75 A CB 0.163 19.180 19.000 0.028 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.453 122.684 121.223 0.013 0.000 2.322 76 L HA 0.519 4.859 4.340 0.000 0.000 0.269 76 L C 0.421 177.295 176.870 0.006 0.000 1.012 76 L CA -0.839 54.006 54.840 0.008 0.000 0.815 76 L CB 1.616 43.670 42.059 -0.009 0.000 1.295 76 L HN 0.761 nan 8.230 nan 0.000 0.438 77 K N 0.523 120.928 120.400 0.008 0.000 2.205 77 K HA 0.422 4.742 4.320 0.000 0.000 0.279 77 K C 0.056 176.656 176.600 -0.000 0.000 1.027 77 K CA -0.378 55.914 56.287 0.008 0.000 0.932 77 K CB 1.270 33.780 32.500 0.017 0.000 1.032 77 K HN 0.776 nan 8.250 nan 0.000 0.466 78 G N 2.510 111.309 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 78 G C -0.478 174.420 174.900 -0.004 0.000 1.231 78 G CA -0.222 44.875 45.100 -0.005 0.000 0.838 78 G HN 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.044 119.351 120.400 -0.008 0.000 2.686 79 D HA -0.153 4.487 4.640 0.000 0.000 0.235 79 D C 0.272 176.569 176.300 -0.004 0.000 1.160 79 D CA 1.558 55.554 54.000 -0.007 0.000 0.645 79 D CB -0.760 40.038 40.800 -0.003 0.000 1.039 79 D HN 0.401 nan 8.370 nan 0.000 0.423 80 S N -1.547 114.147 115.700 -0.010 0.000 2.607 80 S HA 0.642 5.112 4.470 0.000 0.000 0.273 80 S C -0.643 173.938 174.600 -0.032 0.000 1.148 80 S CA -0.879 57.317 58.200 -0.005 0.000 0.833 80 S CB 2.352 65.557 63.200 0.009 0.000 1.130 80 S HN -0.030 nan 8.310 nan 0.000 0.470 81 V N 2.844 122.738 119.914 -0.033 0.000 2.318 81 V HA 0.347 4.467 4.120 0.000 0.000 0.271 81 V C -0.654 175.344 176.094 -0.159 0.000 1.030 81 V CA -0.681 61.541 62.300 -0.131 0.000 0.844 81 V CB 0.306 32.051 31.823 -0.129 0.000 1.015 81 V HN 0.737 nan 8.190 nan 0.000 0.460 82 N N 4.177 122.758 118.700 -0.198 0.000 2.422 82 N HA 0.440 5.180 4.740 0.000 0.000 0.266 82 N C -1.141 174.223 175.510 -0.244 0.000 1.007 82 N CA -0.404 52.579 53.050 -0.112 0.000 0.941 82 N CB 0.828 39.282 38.487 -0.055 0.000 1.115 82 N HN 0.563 nan 8.380 nan 0.000 0.492 83 Y N 2.522 122.828 120.300 0.009 0.000 2.454 83 Y HA 0.289 4.839 4.550 0.000 0.000 0.345 83 Y C 0.092 175.969 175.900 -0.038 0.000 0.970 83 Y CA -0.867 57.208 58.100 -0.041 0.000 1.204 83 Y CB 0.469 38.956 38.460 0.045 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.684 125.157 120.570 -0.161 0.000 2.396 84 I HA 0.137 4.307 4.170 0.000 0.000 0.289 84 I C -0.089 175.777 176.117 -0.419 0.000 1.056 84 I CA -0.535 60.606 61.300 -0.264 0.000 1.365 84 I CB -0.269 37.453 38.000 -0.464 0.000 1.407 84 I HN 0.581 nan 8.210 nan 0.000 0.509 85 H N 3.630 122.661 119.070 -0.064 0.000 2.529 85 H HA 0.707 5.263 4.556 0.000 0.000 0.348 85 H C -0.065 175.428 175.328 0.275 0.000 1.152 85 H CA -0.648 55.465 56.048 0.108 0.000 1.202 85 H CB 1.796 31.610 29.762 0.087 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.875 125.987 122.820 0.487 0.000 2.276 86 A HA 0.405 4.725 4.320 0.000 0.000 0.316 86 A C -0.563 177.139 177.584 0.196 0.000 1.229 86 A CA -0.833 51.405 52.037 0.335 0.000 0.851 86 A CB 0.150 19.376 19.000 0.377 0.000 1.165 86 A HN 0.759 nan 8.150 nan 0.000 0.513 87 N N 2.494 121.238 118.700 0.074 0.000 2.407 87 N HA 0.449 5.189 4.740 0.000 0.000 0.277 87 N C -1.271 174.210 175.510 -0.048 0.000 0.995 87 N CA -0.115 52.953 53.050 0.031 0.000 0.903 87 N CB 1.871 40.371 38.487 0.022 0.000 1.218 87 N HN 0.554 nan 8.380 nan 0.000 0.487 88 I N 1.155 121.709 120.570 -0.028 0.000 2.355 88 I HA 0.177 4.347 4.170 0.000 0.000 0.288 88 I C -0.391 175.707 176.117 -0.032 0.000 0.999 88 I CA -0.554 60.713 61.300 -0.055 0.000 1.163 88 I CB 1.384 39.369 38.000 -0.025 0.000 1.316 88 I HN 0.255 nan 8.210 nan 0.000 0.454 89 D N 6.976 127.350 120.400 -0.042 0.000 2.454 89 D HA 0.304 4.944 4.640 0.000 0.000 0.247 89 D C 0.657 176.942 176.300 -0.026 0.000 1.129 89 D CA -0.402 53.581 54.000 -0.029 0.000 0.877 89 D CB 1.452 42.234 40.800 -0.029 0.000 1.082 89 D HN 0.418 nan 8.370 nan 0.000 0.537 90 L N 2.260 123.473 121.223 -0.017 0.000 2.362 90 L HA -0.083 4.257 4.340 0.000 0.000 0.219 90 L C 2.339 179.205 176.870 -0.007 0.000 1.134 90 L CA 1.338 56.173 54.840 -0.009 0.000 0.807 90 L CB -0.496 41.563 42.059 0.000 0.000 0.927 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -3.939 110.609 114.554 -0.010 0.000 2.951 91 T HA -0.116 4.234 4.350 0.000 0.000 0.268 91 T C 1.266 175.960 174.700 -0.009 0.000 1.073 91 T CA 0.396 62.491 62.100 -0.008 0.000 1.134 91 T CB -0.106 68.757 68.868 -0.009 0.000 0.884 91 T HN 0.140 nan 8.240 nan 0.000 0.479 92 Q N 1.938 121.729 119.800 -0.014 0.000 3.026 92 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 92 Q C 1.139 177.131 176.000 -0.013 0.000 1.388 92 Q CA 0.021 55.815 55.803 -0.015 0.000 1.000 92 Q CB 0.066 28.791 28.738 -0.022 0.000 1.634 92 Q HN 0.432 nan 8.270 nan 0.000 0.571 93 T N 0.943 115.493 114.554 -0.006 0.000 2.649 93 T HA -0.275 4.075 4.350 0.000 0.000 0.268 93 T C 1.570 176.269 174.700 -0.001 0.000 1.036 93 T CA 2.084 64.183 62.100 -0.001 0.000 1.157 93 T CB 0.227 69.097 68.868 0.003 0.000 0.861 93 T HN 0.643 nan 8.240 nan 0.000 0.445 94 A N 1.227 124.045 122.820 -0.003 0.000 1.930 94 A HA 0.053 4.373 4.320 0.000 0.000 0.215 94 A C 1.167 178.747 177.584 -0.008 0.000 1.176 94 A CA 0.751 52.787 52.037 -0.002 0.000 0.632 94 A CB 0.099 19.099 19.000 -0.000 0.000 0.819 94 A HN 0.511 nan 8.150 nan 0.000 0.445 95 N N -0.214 118.475 118.700 -0.018 0.000 2.750 95 N HA 0.182 4.922 4.740 0.000 0.000 0.253 95 N C -2.521 172.958 175.510 -0.051 0.000 1.408 95 N CA -0.878 52.153 53.050 -0.032 0.000 0.780 95 N CB 1.434 39.905 38.487 -0.026 0.000 1.191 95 N HN 0.224 nan 8.380 nan 0.000 0.511 96 P HA -0.013 nan 4.420 nan 0.000 0.225 96 P C 0.432 177.654 177.300 -0.131 0.000 1.156 96 P CA 0.652 63.707 63.100 -0.075 0.000 0.787 96 P CB 0.736 32.402 31.700 -0.056 0.000 0.802 97 V N 0.708 120.502 119.914 -0.200 0.000 2.513 97 V HA 0.486 4.606 4.120 0.000 0.000 0.299 97 V C 0.297 176.266 176.094 -0.210 0.000 1.035 97 V CA -0.424 61.681 62.300 -0.324 0.000 0.889 97 V CB 1.594 32.978 31.823 -0.731 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.645 120.253 115.700 -0.155 0.000 2.564 98 S HA 0.816 5.286 4.470 0.000 0.000 0.274 98 S C -1.263 173.337 174.600 -0.000 0.000 1.124 98 S CA -0.898 57.266 58.200 -0.060 0.000 0.869 98 S CB 1.677 64.859 63.200 -0.030 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.275 123.533 121.223 0.059 0.000 2.331 99 L HA 0.820 5.160 4.340 0.000 0.000 0.275 99 L C -0.025 176.917 176.870 0.119 0.000 1.022 99 L CA -0.657 54.266 54.840 0.138 0.000 0.812 99 L CB 2.084 44.257 42.059 0.191 0.000 1.257 99 L HN 1.013 nan 8.230 nan 0.000 0.435 100 S N 0.858 116.644 115.700 0.144 0.000 2.569 100 S HA 0.848 5.318 4.470 0.000 0.000 0.280 100 S C -0.855 173.831 174.600 0.143 0.000 1.111 100 S CA -0.814 57.450 58.200 0.107 0.000 0.887 100 S CB 2.161 65.390 63.200 0.047 0.000 1.095 100 S HN 0.720 nan 8.310 nan 0.000 0.476 101 A N 1.833 124.718 122.820 0.108 0.000 2.273 101 A HA 0.731 5.051 4.320 0.000 0.000 0.315 101 A C -0.210 177.443 177.584 0.114 0.000 1.256 101 A CA -0.623 51.482 52.037 0.114 0.000 0.851 101 A CB 0.336 19.379 19.000 0.072 0.000 1.172 101 A HN 0.838 nan 8.150 nan 0.000 0.508 102 E N 0.842 121.157 120.200 0.191 0.000 2.299 102 E HA 0.380 4.730 4.350 0.000 0.000 0.265 102 E C 0.652 177.394 176.600 0.237 0.000 0.911 102 E CA -0.241 56.248 56.400 0.149 0.000 0.789 102 E CB 1.559 31.273 29.700 0.024 0.000 1.246 102 E HN 0.668 nan 8.360 nan 0.000 0.427 103 T N -1.845 112.799 114.554 0.151 0.000 3.035 103 T HA 0.213 4.563 4.350 0.000 0.000 0.268 103 T C 0.586 175.394 174.700 0.181 0.000 1.109 103 T CA 0.440 62.642 62.100 0.169 0.000 1.119 103 T CB 0.100 69.015 68.868 0.078 0.000 0.900 103 T HN 0.423 nan 8.240 nan 0.000 0.503 104 A N 0.871 123.698 122.820 0.012 0.000 2.593 104 A HA 0.642 4.962 4.320 0.000 0.000 0.290 104 A C -0.993 176.252 177.584 -0.564 0.000 1.126 104 A CA -0.948 50.842 52.037 -0.413 0.000 0.695 104 A CB 0.893 19.766 19.000 -0.212 0.000 1.290 104 A HN 0.128 nan 8.150 nan 0.000 0.414 105 N N 1.464 119.665 118.700 -0.832 0.000 2.415 105 N HA 0.083 4.823 4.740 0.000 0.000 0.250 105 N C -0.744 174.755 175.510 -0.018 0.000 1.127 105 N CA -0.008 52.844 53.050 -0.331 0.000 0.945 105 N CB 0.060 38.359 38.487 -0.312 0.000 1.196 105 N HN 0.489 nan 8.380 nan 0.000 0.499 106 N N 1.485 120.356 118.700 0.284 0.000 2.320 106 N HA 0.037 4.777 4.740 0.000 0.000 0.237 106 N C -0.584 175.014 175.510 0.146 0.000 1.129 106 N CA -0.098 53.010 53.050 0.097 0.000 0.854 106 N CB 0.252 38.675 38.487 -0.107 0.000 1.083 106 N HN 0.297 nan 8.380 nan 0.000 0.504 107 S N 1.881 117.699 115.700 0.196 0.000 2.544 107 S HA -0.021 4.449 4.470 0.000 0.000 0.290 107 S C 1.397 176.050 174.600 0.089 0.000 1.276 107 S CA -0.227 58.066 58.200 0.154 0.000 1.075 107 S CB 0.380 63.646 63.200 0.109 0.000 0.849 107 S HN 0.529 nan 8.310 nan 0.000 0.494 108 N N 1.770 120.517 118.700 0.080 0.000 2.250 108 N HA 0.142 4.882 4.740 0.000 0.000 0.190 108 N C 0.986 176.520 175.510 0.040 0.000 1.116 108 N CA 0.443 53.519 53.050 0.043 0.000 0.881 108 N CB -0.373 38.126 38.487 0.020 0.000 1.006 108 N HN 0.772 nan 8.380 nan 0.000 0.491 109 G N 0.280 109.125 108.800 0.074 0.000 2.258 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 109 G C -0.244 174.652 174.900 -0.006 0.000 1.021 109 G CA 0.486 45.645 45.100 0.098 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.960 120.829 119.914 -0.075 0.000 2.529 110 V HA 0.138 4.258 4.120 0.000 0.000 0.292 110 V C 0.884 176.659 176.094 -0.532 0.000 1.028 110 V CA 0.071 62.253 62.300 -0.197 0.000 1.074 110 V CB 1.416 33.170 31.823 -0.114 0.000 0.958 110 V HN 0.415 nan 8.190 nan 0.000 0.481 111 D N 5.186 125.200 120.400 -0.645 0.000 2.455 111 D HA 0.075 4.715 4.640 0.000 0.000 0.234 111 D C 1.173 177.165 176.300 -0.512 0.000 1.224 111 D CA -0.231 53.154 54.000 -1.026 0.000 0.999 111 D CB 0.464 40.968 40.800 -0.493 0.000 1.072 111 D HN 0.605 nan 8.370 nan 0.000 0.514 112 I N 0.287 120.597 120.570 -0.434 0.000 2.928 112 I HA -0.022 4.148 4.170 0.000 0.000 0.266 112 I C 1.067 177.172 176.117 -0.019 0.000 1.234 112 I CA 0.271 61.497 61.300 -0.122 0.000 1.483 112 I CB -0.052 37.930 38.000 -0.029 0.000 1.097 112 I HN 0.015 nan 8.210 nan 0.000 0.455 113 N N 1.386 120.112 118.700 0.045 0.000 2.424 113 N HA 0.006 4.746 4.740 0.000 0.000 0.178 113 N C 0.993 176.528 175.510 0.041 0.000 1.060 113 N CA 0.541 53.642 53.050 0.084 0.000 0.901 113 N CB -0.062 38.522 38.487 0.162 0.000 0.979 113 N HN 0.523 nan 8.380 nan 0.000 0.451 114 N N -0.513 118.196 118.700 0.014 0.000 2.317 114 N HA 0.127 4.867 4.740 0.000 0.000 0.199 114 N C 0.773 176.275 175.510 -0.013 0.000 1.145 114 N CA 0.299 53.355 53.050 0.008 0.000 0.882 114 N CB 1.717 40.217 38.487 0.022 0.000 1.113 114 N HN 0.092 nan 8.380 nan 0.000 0.486 115 G N -0.015 108.759 108.800 -0.042 0.000 2.921 115 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 115 G C -0.825 174.046 174.900 -0.048 0.000 1.370 115 G CA -0.284 44.790 45.100 -0.042 0.000 0.847 115 G HN 0.085 nan 8.290 nan 0.000 0.532 116 S N -1.625 114.050 115.700 -0.040 0.000 2.669 116 S HA 0.850 5.320 4.470 0.000 0.000 0.270 116 S C 0.452 175.023 174.600 -0.049 0.000 1.225 116 S CA 0.374 58.552 58.200 -0.036 0.000 0.991 116 S CB 1.271 64.456 63.200 -0.025 0.000 0.987 116 S HN 2.595 nan 8.310 nan 0.000 0.552 117 G N -0.862 107.913 108.800 -0.041 0.000 2.392 117 G HA2 0.187 4.147 3.960 0.000 0.000 0.677 117 G HA3 0.187 4.147 3.960 0.000 0.000 0.677 117 G C -1.366 173.510 174.900 -0.040 0.000 1.334 117 G CA -0.536 44.538 45.100 -0.043 0.000 0.961 117 G HN 1.319 nan 8.290 nan 0.000 0.616 118 V N 0.930 120.825 119.914 -0.033 0.000 2.394 118 V HA 0.581 4.701 4.120 0.000 0.000 0.282 118 V C 0.527 176.611 176.094 -0.017 0.000 1.031 118 V CA -0.616 61.669 62.300 -0.024 0.000 0.881 118 V CB 1.270 33.081 31.823 -0.020 0.000 0.982 118 V HN 0.986 nan 8.190 nan 0.000 0.451 119 L N 6.632 127.854 121.223 -0.001 0.000 2.290 119 L HA 0.465 4.805 4.340 0.000 0.000 0.284 119 L C -0.077 176.833 176.870 0.067 0.000 1.078 119 L CA 0.306 55.164 54.840 0.031 0.000 0.815 119 L CB 0.465 42.564 42.059 0.066 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.779 125.233 120.400 0.090 0.000 2.323 120 K HA 0.677 4.997 4.320 0.000 0.000 0.259 120 K C -1.637 175.091 176.600 0.214 0.000 0.947 120 K CA -0.751 55.624 56.287 0.146 0.000 0.819 120 K CB 2.523 35.081 32.500 0.097 0.000 1.109 120 K HN 0.445 nan 8.250 nan 0.000 0.429 121 V N 3.595 123.669 119.914 0.267 0.000 2.612 121 V HA 0.204 4.324 4.120 0.000 0.000 0.301 121 V C -1.010 175.185 176.094 0.170 0.000 1.059 121 V CA -0.813 61.618 62.300 0.218 0.000 0.886 121 V CB 1.462 33.398 31.823 0.188 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.110 126.380 119.300 -0.049 0.000 2.585 122 C HA 0.532 4.992 4.460 0.000 0.000 0.406 122 C C 1.138 176.112 174.990 -0.028 0.000 1.312 122 C CA 0.215 59.031 59.018 -0.337 0.000 1.924 122 C CB -0.517 26.929 27.740 -0.490 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.699 121.584 119.950 -0.109 0.000 2.834 123 F HA 0.534 5.061 4.527 0.000 0.000 0.332 123 F C -0.033 175.742 175.800 -0.042 0.000 1.056 123 F CA -0.351 57.611 58.000 -0.064 0.000 1.178 123 F CB -0.015 38.942 39.000 -0.073 0.000 1.037 123 F HN 0.350 nan 8.300 nan 0.000 0.580 124 D N 0.856 120.948 120.400 -0.515 0.000 2.756 124 D HA 0.536 5.176 4.640 0.000 0.000 0.226 124 D C -1.182 174.950 176.300 -0.279 0.000 1.186 124 D CA -0.237 53.576 54.000 -0.312 0.000 0.845 124 D CB 3.020 43.627 40.800 -0.323 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.731 122.175 120.570 -0.210 0.000 2.411 125 I HA 0.337 4.507 4.170 0.000 0.000 0.284 125 I C -0.665 175.314 176.117 -0.230 0.000 1.012 125 I CA -0.865 60.250 61.300 -0.309 0.000 1.119 125 I CB 1.859 39.660 38.000 -0.332 0.000 1.261 125 I HN -0.053 nan 8.210 nan 0.000 0.448 126 V N 4.924 124.701 119.914 -0.228 0.000 2.357 126 V HA 0.354 4.474 4.120 0.000 0.000 0.284 126 V C 0.205 176.210 176.094 -0.149 0.000 1.018 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.841 126 V CB 1.578 33.336 31.823 -0.108 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 4.000 118.481 114.554 -0.121 0.000 2.845 127 T HA 0.574 4.924 4.350 0.000 0.000 0.288 127 T C 0.369 175.029 174.700 -0.067 0.000 0.980 127 T CA -0.340 61.702 62.100 -0.096 0.000 1.071 127 T CB 1.305 70.121 68.868 -0.086 0.000 0.941 127 T HN 0.889 nan 8.240 nan 0.000 0.487 128 T N -0.489 114.034 114.554 -0.052 0.000 2.940 128 T HA 0.782 5.132 4.350 0.000 0.000 0.288 128 T C 0.368 175.052 174.700 -0.028 0.000 1.045 128 T CA -0.850 61.228 62.100 -0.038 0.000 1.018 128 T CB 1.635 70.484 68.868 -0.032 0.000 1.151 128 T HN 0.569 nan 8.240 nan 0.000 0.529 129 S N -0.197 115.489 115.700 -0.023 0.000 2.667 129 S HA 0.652 5.122 4.470 0.000 0.000 0.292 129 S C 1.621 176.213 174.600 -0.013 0.000 1.108 129 S CA -0.288 57.902 58.200 -0.017 0.000 0.992 129 S CB 0.401 63.591 63.200 -0.016 0.000 1.269 129 S HN 1.143 nan 8.310 nan 0.000 0.528 130 G N -0.231 108.563 108.800 -0.010 0.000 2.572 130 G HA2 0.093 4.053 3.960 0.000 0.000 0.216 130 G HA3 0.093 4.053 3.960 0.000 0.000 0.216 130 G C 1.164 176.059 174.900 -0.008 0.000 1.133 130 G CA 1.062 46.157 45.100 -0.008 0.000 0.791 130 G HN 0.937 nan 8.290 nan 0.000 0.538 131 T N -3.911 110.637 114.554 -0.011 0.000 2.978 131 T HA 0.525 4.875 4.350 0.000 0.000 0.248 131 T C 0.977 175.669 174.700 -0.014 0.000 1.018 131 T CA 0.959 63.053 62.100 -0.011 0.000 1.026 131 T CB 1.088 69.950 68.868 -0.010 0.000 1.032 131 T HN 0.615 nan 8.240 nan 0.000 0.485 132 G N 0.584 109.373 108.800 -0.018 0.000 2.490 132 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 132 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 132 G C -1.739 173.143 174.900 -0.029 0.000 1.286 132 G CA -0.428 44.658 45.100 -0.023 0.000 0.825 132 G HN 0.228 nan 8.290 nan 0.000 0.479 133 V N 1.320 121.212 119.914 -0.037 0.000 2.508 133 V HA 0.353 4.473 4.120 0.000 0.000 0.281 133 V C 1.696 177.766 176.094 -0.040 0.000 1.041 133 V CA 0.921 63.194 62.300 -0.045 0.000 1.016 133 V CB 0.816 32.605 31.823 -0.057 0.000 0.984 133 V HN 1.113 nan 8.190 nan 0.000 0.478 134 T N 0.019 114.549 114.554 -0.041 0.000 3.042 134 T HA 0.181 4.531 4.350 0.000 0.000 0.245 134 T C 0.629 175.306 174.700 -0.038 0.000 1.029 134 T CA 0.536 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.307 69.156 68.868 -0.031 0.000 0.917 134 T HN 0.835 nan 8.240 nan 0.000 0.467 135 S N -0.173 115.498 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 0.000 0.000 0.269 135 S C -1.363 173.199 174.600 -0.063 0.000 1.153 135 S CA -0.803 57.367 58.200 -0.050 0.000 0.835 135 S CB 1.930 65.103 63.200 -0.045 0.000 1.122 135 S HN 0.217 nan 8.310 nan 0.000 0.462 136 T N 1.636 116.156 114.554 -0.057 0.000 2.881 136 T HA 0.645 4.995 4.350 0.000 0.000 0.290 136 T C -1.241 173.429 174.700 -0.050 0.000 1.000 136 T CA -0.734 61.329 62.100 -0.062 0.000 0.978 136 T CB 1.623 70.460 68.868 -0.052 0.000 0.997 136 T HN 0.754 nan 8.240 nan 0.000 0.443 137 K N 3.715 124.079 120.400 -0.061 0.000 2.507 137 K HA 0.509 4.829 4.320 0.000 0.000 0.252 137 K C -2.809 173.769 176.600 -0.037 0.000 0.943 137 K CA -2.244 54.016 56.287 -0.045 0.000 0.808 137 K CB 1.814 34.284 32.500 -0.051 0.000 1.142 137 K HN 0.258 nan 8.250 nan 0.000 0.426 138 P HA 0.157 nan 4.420 nan 0.000 0.276 138 P C -0.236 177.069 177.300 0.008 0.000 1.244 138 P CA -0.565 62.542 63.100 0.012 0.000 0.801 138 P CB 0.773 32.489 31.700 0.027 0.000 1.006 139 I N 1.469 122.053 120.570 0.025 0.000 2.575 139 I HA 0.061 4.231 4.170 0.000 0.000 0.285 139 I C 0.788 176.922 176.117 0.027 0.000 1.085 139 I CA -0.533 60.784 61.300 0.028 0.000 1.403 139 I CB 0.863 38.886 38.000 0.039 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.769 126.695 119.914 0.019 0.000 2.673 140 V HA -0.058 4.062 4.120 0.000 0.000 0.303 140 V C 0.563 176.663 176.094 0.009 0.000 1.046 140 V CA -0.180 62.126 62.300 0.010 0.000 1.126 140 V CB 0.170 31.998 31.823 0.009 0.000 0.934 140 V HN 0.679 nan 8.190 nan 0.000 0.487 141 Q N 2.904 122.701 119.800 -0.004 0.000 2.390 141 Q HA 0.308 4.648 4.340 0.000 0.000 0.249 141 Q C -0.255 175.738 176.000 -0.011 0.000 0.996 141 Q CA -0.232 55.564 55.803 -0.011 0.000 0.899 141 Q CB 1.054 29.775 28.738 -0.028 0.000 1.216 141 Q HN 0.778 nan 8.270 nan 0.000 0.465 142 T N 1.560 116.109 114.554 -0.007 0.000 2.817 142 T HA 0.261 4.611 4.350 0.000 0.000 0.293 142 T C 0.041 174.733 174.700 -0.013 0.000 0.964 142 T CA -0.370 61.726 62.100 -0.007 0.000 1.085 142 T CB 0.908 69.776 68.868 0.000 0.000 0.921 142 T HN 0.288 nan 8.240 nan 0.000 0.502 143 S N 2.774 118.466 115.700 -0.013 0.000 2.448 143 S HA 0.368 4.838 4.470 0.000 0.000 0.320 143 S C 0.158 174.752 174.600 -0.011 0.000 1.071 143 S CA -0.752 57.439 58.200 -0.015 0.000 1.113 143 S CB 0.711 63.902 63.200 -0.015 0.000 0.972 143 S HN 0.669 nan 8.310 nan 0.000 0.465 144 T N 5.259 119.806 114.554 -0.012 0.000 2.762 144 T HA 0.480 4.830 4.350 0.000 0.000 0.303 144 T C -0.209 174.485 174.700 -0.009 0.000 0.977 144 T CA -0.301 61.794 62.100 -0.009 0.000 0.961 144 T CB -0.153 68.711 68.868 -0.008 0.000 0.944 144 T HN 0.362 nan 8.240 nan 0.000 0.481 145 L N 2.284 123.503 121.223 -0.007 0.000 2.341 145 L HA 0.517 4.857 4.340 0.000 0.000 0.267 145 L C 1.161 178.029 176.870 -0.004 0.000 1.009 145 L CA -0.970 53.866 54.840 -0.006 0.000 0.819 145 L CB 1.741 43.795 42.059 -0.007 0.000 1.323 145 L HN 0.379 nan 8.230 nan 0.000 0.425 146 D N 0.008 120.406 120.400 -0.003 0.000 2.144 146 D HA -0.019 4.621 4.640 0.000 0.000 0.207 146 D C 0.248 176.546 176.300 -0.003 0.000 0.970 146 D CA 0.946 54.945 54.000 -0.002 0.000 0.853 146 D CB 0.684 41.484 40.800 -0.000 0.000 1.007 146 D HN 0.343 nan 8.370 nan 0.000 0.469 147 S N -0.818 114.880 115.700 -0.004 0.000 2.603 147 S HA 0.554 5.025 4.470 0.000 0.000 0.274 147 S C -1.339 173.257 174.600 -0.006 0.000 1.168 147 S CA -0.767 57.429 58.200 -0.005 0.000 0.963 147 S CB 0.411 63.608 63.200 -0.005 0.000 1.078 147 S HN 0.102 nan 8.310 nan 0.000 0.477 148 I N 3.267 123.832 120.570 -0.008 0.000 2.433 148 I HA 0.459 4.629 4.170 0.000 0.000 0.292 148 I C -0.080 176.031 176.117 -0.010 0.000 1.001 148 I CA -0.597 60.698 61.300 -0.009 0.000 1.119 148 I CB 2.119 40.113 38.000 -0.009 0.000 1.289 148 I HN 0.564 nan 8.210 nan 0.000 0.438 149 S N 6.218 121.913 115.700 -0.010 0.000 2.498 149 S HA 0.665 5.135 4.470 0.000 0.000 0.324 149 S C -1.004 173.590 174.600 -0.011 0.000 1.071 149 S CA -0.469 57.724 58.200 -0.011 0.000 1.113 149 S CB 1.099 64.294 63.200 -0.010 0.000 0.976 149 S HN 0.445 nan 8.310 nan 0.000 0.462 150 V N 5.162 125.069 119.914 -0.012 0.000 3.040 150 V HA 0.552 4.672 4.120 0.000 0.000 0.312 150 V C -0.106 175.980 176.094 -0.012 0.000 1.115 150 V CA -0.718 61.575 62.300 -0.012 0.000 0.998 150 V CB 2.305 34.121 31.823 -0.012 0.000 1.042 150 V HN 0.966 nan 8.190 nan 0.000 0.433 151 N N 1.700 120.393 118.700 -0.012 0.000 2.240 151 N HA 0.160 4.900 4.740 0.000 0.000 0.187 151 N C -0.253 175.249 175.510 -0.012 0.000 1.042 151 N CA 0.847 53.890 53.050 -0.012 0.000 0.861 151 N CB 0.205 38.686 38.487 -0.011 0.000 1.026 151 N HN 0.726 nan 8.380 nan 0.000 0.441 152 D N -0.139 120.255 120.400 -0.011 0.000 2.645 152 D HA 0.336 4.976 4.640 0.000 0.000 0.228 152 D C -0.747 175.547 176.300 -0.010 0.000 1.148 152 D CA -0.307 53.686 54.000 -0.011 0.000 0.860 152 D CB 2.969 43.763 40.800 -0.010 0.000 1.548 152 D HN -0.047 nan 8.370 nan 0.000 0.460 153 M N 0.768 120.362 119.600 -0.010 0.000 2.433 153 M HA 0.319 4.799 4.480 0.000 0.000 0.290 153 M C -1.780 174.515 176.300 -0.009 0.000 1.173 153 M CA -0.239 55.056 55.300 -0.010 0.000 0.905 153 M CB 2.390 34.983 32.600 -0.010 0.000 1.692 153 M HN 0.154 nan 8.290 nan 0.000 0.462 154 T N 3.506 118.054 114.554 -0.009 0.000 2.792 154 T HA 0.601 4.951 4.350 0.000 0.000 0.280 154 T C -1.020 173.675 174.700 -0.008 0.000 0.990 154 T CA -0.524 61.571 62.100 -0.008 0.000 0.960 154 T CB 1.500 70.363 68.868 -0.008 0.000 0.939 154 T HN 0.456 nan 8.240 nan 0.000 0.439 155 V N 3.415 123.324 119.914 -0.007 0.000 2.384 155 V HA 0.319 4.439 4.120 0.000 0.000 0.287 155 V C 1.226 177.316 176.094 -0.006 0.000 1.020 155 V CA -0.485 61.810 62.300 -0.007 0.000 0.850 155 V CB 1.555 33.375 31.823 -0.006 0.000 0.987 155 V HN 1.085 nan 8.190 nan 0.000 0.436 156 S N 3.020 118.716 115.700 -0.007 0.000 2.470 156 S HA 0.135 4.605 4.470 0.000 0.000 0.222 156 S C 1.236 175.833 174.600 -0.005 0.000 1.024 156 S CA 0.512 58.708 58.200 -0.007 0.000 0.931 156 S CB 0.304 63.499 63.200 -0.008 0.000 0.791 156 S HN 0.818 nan 8.310 nan 0.000 0.513 157 G N 0.949 109.746 108.800 -0.005 0.000 3.223 157 G HA2 0.619 4.579 3.960 0.000 0.000 0.198 157 G HA3 0.619 4.579 3.960 0.000 0.000 0.198 157 G C -0.415 174.483 174.900 -0.002 0.000 1.980 157 G CA -0.159 44.939 45.100 -0.003 0.000 0.828 157 G HN 0.462 nan 8.290 nan 0.000 0.680 158 S N -1.148 114.551 115.700 -0.002 0.000 2.588 158 S HA 0.570 5.040 4.470 0.000 0.000 0.275 158 S C -1.145 173.454 174.600 -0.001 0.000 1.130 158 S CA -0.392 57.807 58.200 -0.001 0.000 0.855 158 S CB 1.859 65.059 63.200 0.000 0.000 1.116 158 S HN 0.379 nan 8.310 nan 0.000 0.472 159 I N 1.862 122.431 120.570 -0.001 0.000 2.354 159 I HA 0.328 4.498 4.170 0.000 0.000 0.292 159 I C -0.673 175.444 176.117 -0.001 0.000 0.989 159 I CA -0.457 60.842 61.300 -0.002 0.000 1.188 159 I CB 1.386 39.384 38.000 -0.003 0.000 1.342 159 I HN 0.546 nan 8.210 nan 0.000 0.457 160 D N 6.645 127.045 120.400 -0.000 0.000 2.359 160 D HA 0.425 5.065 4.640 0.000 0.000 0.230 160 D C -0.562 175.738 176.300 -0.001 0.000 1.118 160 D CA -0.362 53.638 54.000 0.001 0.000 0.844 160 D CB 1.120 41.921 40.800 0.003 0.000 1.059 160 D HN 0.308 nan 8.370 nan 0.000 0.493 161 V N 1.798 121.710 119.914 -0.002 0.000 2.881 161 V HA 0.776 4.896 4.120 0.000 0.000 0.316 161 V C -2.379 173.712 176.094 -0.005 0.000 1.070 161 V CA -2.120 60.177 62.300 -0.005 0.000 0.976 161 V CB 1.090 32.908 31.823 -0.008 0.000 1.038 161 V HN 0.417 nan 8.190 nan 0.000 0.446 162 P HA 0.374 nan 4.420 nan 0.000 0.268 162 P C -0.917 176.376 177.300 -0.011 0.000 1.205 162 P CA 0.004 63.099 63.100 -0.009 0.000 0.771 162 P CB 0.764 32.455 31.700 -0.015 0.000 0.858 163 V N 3.643 123.558 119.914 0.002 0.000 2.588 163 V HA 0.364 4.484 4.120 0.000 0.000 0.304 163 V C -0.135 175.981 176.094 0.036 0.000 1.042 163 V CA -0.529 61.779 62.300 0.013 0.000 0.877 163 V CB 1.642 33.479 31.823 0.023 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 2.051 121.886 119.800 0.057 0.000 2.375 164 Q HA 0.695 5.035 4.340 0.000 0.000 0.271 164 Q C -0.635 175.566 176.000 0.336 0.000 1.074 164 Q CA -0.618 55.278 55.803 0.156 0.000 0.808 164 Q CB 2.933 31.720 28.738 0.082 0.000 1.327 164 Q HN 0.946 nan 8.270 nan 0.000 0.441 165 T N -0.574 114.166 114.554 0.309 0.000 2.908 165 T HA 0.791 5.141 4.350 0.000 0.000 0.290 165 T C -1.024 173.702 174.700 0.043 0.000 1.034 165 T CA -0.824 61.399 62.100 0.204 0.000 1.010 165 T CB 1.529 70.454 68.868 0.094 0.000 1.068 165 T HN 0.391 nan 8.240 nan 0.000 0.481 166 L N 1.177 122.265 121.223 -0.224 0.000 2.526 166 L HA 0.661 5.001 4.340 0.000 0.000 0.263 166 L C -0.946 175.788 176.870 -0.227 0.000 0.943 166 L CA -0.140 54.478 54.840 -0.370 0.000 0.859 166 L CB 2.482 43.958 42.059 -0.973 0.000 1.313 166 L HN 0.931 nan 8.230 nan 0.000 0.406 167 T N 4.072 118.557 114.554 -0.115 0.000 2.771 167 T HA 0.678 5.028 4.350 0.000 0.000 0.281 167 T C -0.783 173.900 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.711 62.100 -0.043 0.000 0.978 167 T CB 1.368 70.228 68.868 -0.012 0.000 0.930 167 T HN 0.361 nan 8.240 nan 0.000 0.447 168 V N 3.790 123.709 119.914 0.008 0.000 2.409 168 V HA 0.333 4.453 4.120 0.000 0.000 0.291 168 V C 0.038 176.179 176.094 0.078 0.000 1.020 168 V CA -0.890 61.434 62.300 0.041 0.000 0.848 168 V CB 1.721 33.574 31.823 0.050 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.510 123.753 120.200 0.071 0.000 1.932 169 E HA 0.314 4.664 4.350 0.000 0.000 0.259 169 E C 1.113 177.767 176.600 0.090 0.000 1.099 169 E CA -0.085 56.359 56.400 0.075 0.000 0.970 169 E CB 1.317 31.049 29.700 0.052 0.000 1.143 169 E HN 0.785 nan 8.360 nan 0.000 0.441 170 A N 2.390 125.275 122.820 0.109 0.000 2.019 170 A HA 0.127 4.447 4.320 0.000 0.000 0.219 170 A C 1.156 178.801 177.584 0.101 0.000 1.164 170 A CA 1.223 53.334 52.037 0.123 0.000 0.644 170 A CB -0.223 18.863 19.000 0.143 0.000 0.805 170 A HN 0.673 nan 8.150 nan 0.000 0.449 171 G N -2.087 106.751 108.800 0.063 0.000 2.515 171 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 171 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 171 G C -0.083 174.798 174.900 -0.031 0.000 1.274 171 G CA -0.205 44.911 45.100 0.027 0.000 0.874 171 G HN 0.786 nan 8.290 nan 0.000 0.631 172 N N -0.838 117.821 118.700 -0.069 0.000 2.753 172 N HA -0.236 4.504 4.740 0.000 0.000 0.251 172 N C 1.651 177.080 175.510 -0.136 0.000 1.097 172 N CA 2.694 55.659 53.050 -0.141 0.000 0.786 172 N CB -1.083 37.259 38.487 -0.242 0.000 1.137 172 N HN 2.679 nan 8.380 nan 0.000 0.566 173 G N -0.556 108.202 108.800 -0.070 0.000 2.195 173 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 173 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 173 G C -0.065 174.832 174.900 -0.005 0.000 0.984 173 G CA 0.322 45.398 45.100 -0.040 0.000 0.633 173 G HN 0.410 nan 8.290 nan 0.000 0.525 174 L N 1.315 122.532 121.223 -0.010 0.000 2.367 174 L HA 0.692 5.032 4.340 0.000 0.000 0.275 174 L C 0.259 177.207 176.870 0.130 0.000 1.129 174 L CA -0.006 54.868 54.840 0.057 0.000 0.839 174 L CB 1.281 43.369 42.059 0.047 0.000 1.133 174 L HN 0.363 nan 8.230 nan 0.000 0.453 175 Q N 4.894 124.817 119.800 0.205 0.000 2.353 175 Q HA 0.583 4.923 4.340 0.000 0.000 0.268 175 Q C -1.910 174.271 176.000 0.302 0.000 1.045 175 Q CA -0.743 55.196 55.803 0.227 0.000 0.811 175 Q CB 1.571 30.444 28.738 0.225 0.000 1.305 175 Q HN 0.723 nan 8.270 nan 0.000 0.447 176 L N 2.691 124.051 121.223 0.228 0.000 2.341 176 L HA 0.489 4.829 4.340 0.000 0.000 0.278 176 L C -0.509 176.433 176.870 0.120 0.000 1.005 176 L CA -0.875 54.069 54.840 0.173 0.000 0.818 176 L CB 1.922 44.058 42.059 0.127 0.000 1.259 176 L HN 0.536 nan 8.230 nan 0.000 0.418 177 Q N 4.043 123.916 119.800 0.122 0.000 2.381 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.263 177 Q C -1.604 174.410 176.000 0.022 0.000 1.030 177 Q CA -0.728 55.132 55.803 0.095 0.000 0.772 177 Q CB 1.626 30.491 28.738 0.213 0.000 1.232 177 Q HN 0.521 nan 8.270 nan 0.000 0.476 178 L N 2.590 123.789 121.223 -0.040 0.000 2.295 178 L HA 0.536 4.876 4.340 0.000 0.000 0.285 178 L C 0.180 177.108 176.870 0.098 0.000 1.035 178 L CA -0.152 54.685 54.840 -0.005 0.000 0.806 178 L CB 1.893 43.908 42.059 -0.074 0.000 1.214 178 L HN 0.379 nan 8.230 nan 0.000 0.426 179 T N 2.698 117.338 114.554 0.144 0.000 2.815 179 T HA 0.373 4.723 4.350 0.000 0.000 0.289 179 T C -0.517 174.263 174.700 0.132 0.000 1.000 179 T CA -0.729 61.468 62.100 0.161 0.000 0.958 179 T CB 1.147 70.058 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.296 123.783 120.400 0.144 0.000 2.274 180 K HA 0.483 4.803 4.320 0.000 0.000 0.262 180 K C -0.840 175.718 176.600 -0.070 0.000 0.961 180 K CA -0.756 55.489 56.287 -0.071 0.000 0.833 180 K CB 0.767 33.032 32.500 -0.392 0.000 1.102 180 K HN 0.422 nan 8.250 nan 0.000 0.436 181 K N 2.914 123.273 120.400 -0.067 0.000 2.324 181 K HA 0.171 4.491 4.320 0.000 0.000 0.253 181 K C -0.258 176.318 176.600 -0.041 0.000 0.932 181 K CA -0.853 55.409 56.287 -0.041 0.000 0.799 181 K CB 1.436 33.924 32.500 -0.020 0.000 1.154 181 K HN 0.808 nan 8.250 nan 0.000 0.425 182 N N 1.749 120.428 118.700 -0.036 0.000 2.753 182 N HA -0.269 4.471 4.740 0.000 0.000 0.251 182 N C -0.254 175.228 175.510 -0.047 0.000 1.097 182 N CA 1.397 54.428 53.050 -0.032 0.000 0.786 182 N CB -1.131 37.346 38.487 -0.017 0.000 1.137 182 N HN 0.969 nan 8.380 nan 0.000 0.566 183 N N -1.845 116.807 118.700 -0.079 0.000 2.800 183 N HA -0.236 4.504 4.740 0.000 0.000 0.250 183 N C 0.033 175.494 175.510 -0.083 0.000 1.078 183 N CA 1.877 54.863 53.050 -0.108 0.000 0.804 183 N CB -1.081 37.358 38.487 -0.080 0.000 1.135 183 N HN 0.753 nan 8.380 nan 0.000 0.565 184 D N -1.415 118.955 120.400 -0.051 0.000 3.165 184 D HA 0.189 4.829 4.640 0.000 0.000 0.264 184 D C -0.198 176.132 176.300 0.052 0.000 1.363 184 D CA -0.003 54.007 54.000 0.016 0.000 1.166 184 D CB -0.081 40.737 40.800 0.029 0.000 1.291 184 D HN 0.134 nan 8.370 nan 0.000 0.390 185 L N 2.519 123.774 121.223 0.053 0.000 2.360 185 L HA 0.464 4.804 4.340 0.000 0.000 0.276 185 L C -1.047 175.713 176.870 -0.183 0.000 1.121 185 L CA -0.157 54.673 54.840 -0.017 0.000 0.845 185 L CB 1.131 43.212 42.059 0.036 0.000 1.143 185 L HN -0.077 nan 8.230 nan 0.000 0.452 186 V N 6.908 126.586 119.914 -0.394 0.000 2.495 186 V HA 0.478 4.598 4.120 0.000 0.000 0.298 186 V C 0.033 175.901 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.456 0.000 0.871 186 V CB 1.699 33.003 31.823 -0.866 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.546 125.003 120.570 -0.189 0.000 2.389 187 I HA 0.437 4.607 4.170 0.000 0.000 0.288 187 I C -0.598 175.459 176.117 -0.101 0.000 0.999 187 I CA -0.749 60.468 61.300 -0.138 0.000 1.129 187 I CB 2.009 39.950 38.000 -0.099 0.000 1.288 187 I HN 0.287 nan 8.210 nan 0.000 0.444 188 V N 7.188 127.022 119.914 -0.134 0.000 2.394 188 V HA 0.420 4.540 4.120 0.000 0.000 0.282 188 V C 0.106 175.981 176.094 -0.366 0.000 1.031 188 V CA -0.605 61.571 62.300 -0.207 0.000 0.881 188 V CB 1.418 33.107 31.823 -0.224 0.000 0.982 188 V HN 0.658 nan 8.190 nan 0.000 0.451 189 R N 4.042 124.372 120.500 -0.284 0.000 2.343 189 R HA 0.540 4.880 4.340 0.000 0.000 0.320 189 R C -1.275 174.789 176.300 -0.394 0.000 0.956 189 R CA -0.393 55.521 56.100 -0.310 0.000 0.836 189 R CB 1.341 31.616 30.300 -0.042 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.103 122.874 119.950 -0.298 0.000 2.396 190 F HA 0.414 4.941 4.527 0.000 0.000 0.343 190 F C 0.202 175.650 175.800 -0.586 0.000 1.104 190 F CA 0.007 57.883 58.000 -0.207 0.000 1.161 190 F CB 0.476 39.491 39.000 0.024 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.243 119.893 119.950 0.310 0.000 2.726 191 F HA 0.757 5.284 4.527 0.000 0.000 0.324 191 F C 0.622 176.514 175.800 0.153 0.000 1.140 191 F CA -0.685 57.429 58.000 0.190 0.000 0.964 191 F CB 1.089 40.163 39.000 0.123 0.000 1.399 191 F HN 0.720 nan 8.300 nan 0.000 0.491 192 G N 0.566 109.566 108.800 0.333 0.000 2.632 192 G HA2 0.129 4.089 3.960 0.000 0.000 0.224 192 G HA3 0.129 4.089 3.960 0.000 0.000 0.224 192 G C -1.191 173.785 174.900 0.126 0.000 1.341 192 G CA -0.464 44.743 45.100 0.180 0.000 0.880 192 G HN 0.944 nan 8.290 nan 0.000 0.566 193 S N -1.163 114.573 115.700 0.059 0.000 2.614 193 S HA 0.589 5.059 4.470 0.000 0.000 0.275 193 S C -0.172 174.397 174.600 -0.053 0.000 1.161 193 S CA -0.293 57.920 58.200 0.022 0.000 0.969 193 S CB 2.003 65.215 63.200 0.020 0.000 1.059 193 S HN 1.212 nan 8.310 nan 0.000 0.482 194 V N 3.349 123.200 119.914 -0.105 0.000 2.567 194 V HA 0.836 4.956 4.120 0.000 0.000 0.289 194 V C 0.234 176.167 176.094 -0.268 0.000 1.049 194 V CA -0.313 61.836 62.300 -0.252 0.000 0.969 194 V CB 1.345 32.886 31.823 -0.471 0.000 0.995 194 V HN 1.028 nan 8.190 nan 0.000 0.471 195 S N 2.029 117.550 115.700 -0.298 0.000 2.570 195 S HA 0.517 4.987 4.470 0.000 0.000 0.270 195 S C -0.538 173.885 174.600 -0.295 0.000 1.149 195 S CA -0.859 57.180 58.200 -0.267 0.000 0.837 195 S CB 1.172 64.263 63.200 -0.182 0.000 1.124 195 S HN 0.881 nan 8.310 nan 0.000 0.465 196 N N -0.519 118.018 118.700 -0.272 0.000 2.696 196 N HA -0.179 4.561 4.740 0.000 0.000 0.256 196 N C -1.092 174.215 175.510 -0.339 0.000 1.031 196 N CA 0.903 53.793 53.050 -0.267 0.000 0.730 196 N CB -1.378 36.984 38.487 -0.208 0.000 0.894 196 N HN 0.759 nan 8.380 nan 0.000 0.544 197 I N -0.149 120.170 120.570 -0.418 0.000 2.894 197 I HA 0.364 4.534 4.170 0.000 0.000 0.302 197 I C -1.082 174.793 176.117 -0.403 0.000 1.188 197 I CA -0.444 60.560 61.300 -0.493 0.000 1.014 197 I CB 2.044 39.576 38.000 -0.780 0.000 1.242 197 I HN 0.125 nan 8.210 nan 0.000 0.430 198 Q N 4.335 123.942 119.800 -0.321 0.000 2.399 198 Q HA 0.475 4.815 4.340 0.000 0.000 0.276 198 Q C -1.117 175.021 176.000 0.231 0.000 1.098 198 Q CA -1.192 54.539 55.803 -0.119 0.000 0.827 198 Q CB 2.056 30.569 28.738 -0.375 0.000 1.386 198 Q HN 0.526 nan 8.270 nan 0.000 0.443 199 K N -0.229 120.334 120.400 0.272 0.000 2.484 199 K HA 0.244 4.564 4.320 0.000 0.000 0.280 199 K C 0.626 177.146 176.600 -0.132 0.000 1.013 199 K CA 0.681 57.049 56.287 0.135 0.000 1.029 199 K CB 0.069 32.701 32.500 0.220 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.195 110.408 108.800 -0.979 0.000 2.199 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 200 G C -0.681 173.884 174.900 -0.558 0.000 0.982 200 G CA -0.008 44.384 45.100 -1.180 0.000 0.632 200 G HN 0.682 nan 8.290 nan 0.000 0.529 201 W N 1.168 122.253 121.300 -0.358 0.000 2.316 201 W HA 0.620 5.280 4.660 0.000 0.000 0.321 201 W C 0.625 177.054 176.519 -0.150 0.000 1.203 201 W CA -0.769 56.466 57.345 -0.184 0.000 1.214 201 W CB 0.411 29.799 29.460 -0.120 0.000 1.169 201 W HN 0.248 nan 8.180 nan 0.000 0.561 202 N N 2.663 121.395 118.700 0.053 0.000 2.513 202 N HA 0.088 4.829 4.740 0.000 0.000 0.268 202 N C 0.036 175.616 175.510 0.118 0.000 1.180 202 N CA -0.441 52.633 53.050 0.039 0.000 0.948 202 N CB 0.413 38.927 38.487 0.045 0.000 1.083 202 N HN 0.109 nan 8.380 nan 0.000 0.455 203 M N 1.946 121.598 119.600 0.087 0.000 2.245 203 M HA 0.002 4.482 4.480 0.000 0.000 0.344 203 M C 1.404 177.779 176.300 0.125 0.000 1.170 203 M CA 0.240 55.589 55.300 0.082 0.000 1.135 203 M CB 0.343 32.990 32.600 0.080 0.000 1.574 203 M HN 0.705 nan 8.290 nan 0.000 0.452 204 S N 0.433 116.185 115.700 0.087 0.000 2.607 204 S HA 0.126 4.596 4.470 0.000 0.000 0.224 204 S C 0.911 175.575 174.600 0.107 0.000 0.969 204 S CA 0.190 58.448 58.200 0.097 0.000 0.927 204 S CB -0.413 62.812 63.200 0.041 0.000 0.772 204 S HN 0.836 nan 8.310 nan 0.000 0.533 205 G N 0.800 109.678 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 0.000 0.000 0.164 205 G HA3 0.498 4.458 3.960 0.000 0.000 0.164 205 G C -0.631 174.389 174.900 0.200 0.000 1.326 205 G CA -0.604 44.571 45.100 0.125 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.982 115.637 114.554 0.169 0.000 2.916 206 T HA 0.181 4.531 4.350 0.000 0.000 0.303 206 T C -0.665 174.246 174.700 0.351 0.000 1.025 206 T CA 0.168 62.385 62.100 0.194 0.000 1.142 206 T CB 0.524 69.461 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.943 123.267 121.300 0.039 0.000 2.215 207 W HA 0.415 5.075 4.660 0.000 0.000 0.342 207 W C -0.145 176.405 176.519 0.051 0.000 1.237 207 W CA -1.318 56.056 57.345 0.049 0.000 1.283 207 W CB 0.072 29.560 29.460 0.047 0.000 1.131 207 W HN 0.290 nan 8.180 nan 0.000 0.606 208 V N 3.645 123.707 119.914 0.247 0.000 2.585 208 V HA -0.097 4.023 4.120 0.000 0.000 0.296 208 V C 0.221 176.442 176.094 0.212 0.000 1.035 208 V CA -0.301 62.103 62.300 0.175 0.000 1.084 208 V CB -0.265 31.646 31.823 0.146 0.000 0.953 208 V HN 0.298 nan 8.190 nan 0.000 0.483 209 D N 3.353 123.860 120.400 0.179 0.000 2.472 209 D HA 0.030 4.670 4.640 0.000 0.000 0.237 209 D C 1.214 177.668 176.300 0.257 0.000 1.141 209 D CA 0.087 54.209 54.000 0.204 0.000 0.875 209 D CB 0.430 41.344 40.800 0.191 0.000 1.192 209 D HN 0.474 nan 8.370 nan 0.000 0.450 210 R N 2.562 123.184 120.500 0.203 0.000 2.134 210 R HA -0.181 4.160 4.340 0.000 0.000 0.248 210 R C -0.905 175.501 176.300 0.176 0.000 1.143 210 R CA 1.579 57.783 56.100 0.174 0.000 0.957 210 R CB -0.784 29.593 30.300 0.128 0.000 0.867 210 R HN 0.381 nan 8.270 nan 0.000 0.441 211 P HA -0.103 nan 4.420 nan 0.000 0.228 211 P C 0.201 177.485 177.300 -0.027 0.000 1.151 211 P CA 1.240 64.385 63.100 0.074 0.000 0.770 211 P CB 0.055 31.788 31.700 0.055 0.000 0.786 212 F N -1.491 118.526 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 0.000 0.000 0.305 212 F C 1.196 177.126 175.800 0.217 0.000 1.090 212 F CA -0.405 57.688 58.000 0.155 0.000 1.272 212 F CB 0.133 39.223 39.000 0.150 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.753 123.428 120.500 0.291 0.000 2.442 213 R HA 0.143 4.483 4.340 0.000 0.000 0.291 213 R C -2.341 174.068 176.300 0.182 0.000 1.069 213 R CA -1.457 54.764 56.100 0.202 0.000 1.022 213 R CB -0.179 30.210 30.300 0.149 0.000 0.976 213 R HN -0.066 nan 8.270 nan 0.000 0.443 214 P HA 0.080 nan 4.420 nan 0.000 0.276 214 P C -0.298 177.050 177.300 0.080 0.000 1.252 214 P CA -0.219 62.961 63.100 0.134 0.000 0.802 214 P CB 1.133 32.832 31.700 -0.003 0.000 1.035 215 A N 1.190 124.062 122.820 0.087 0.000 1.968 215 A HA 0.294 4.614 4.320 0.000 0.000 0.217 215 A C 1.185 178.792 177.584 0.039 0.000 1.169 215 A CA 1.526 53.598 52.037 0.059 0.000 0.638 215 A CB -0.785 18.250 19.000 0.058 0.000 0.812 215 A HN 0.743 nan 8.150 nan 0.000 0.446 216 A N -1.367 121.474 122.820 0.035 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.168 177.407 177.584 -0.015 0.000 1.087 216 A CA -0.324 51.721 52.037 0.014 0.000 0.750 216 A CB 0.823 19.837 19.000 0.023 0.000 1.296 216 A HN 0.896 nan 8.150 nan 0.000 0.423 217 V N 1.891 121.791 119.914 -0.024 0.000 2.644 217 V HA 0.141 4.261 4.120 0.000 0.000 0.305 217 V C -0.587 175.470 176.094 -0.061 0.000 1.053 217 V CA 0.716 62.990 62.300 -0.043 0.000 1.186 217 V CB 0.516 32.329 31.823 -0.016 0.000 0.895 217 V HN 0.771 nan 8.190 nan 0.000 0.490 218 Q N 4.987 124.719 119.800 -0.113 0.000 2.333 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 218 Q C -0.609 175.360 176.000 -0.052 0.000 1.007 218 Q CA -0.229 55.496 55.803 -0.130 0.000 0.810 218 Q CB 1.900 30.435 28.738 -0.339 0.000 1.264 218 Q HN 0.783 nan 8.270 nan 0.000 0.452 219 S N 3.396 119.089 115.700 -0.011 0.000 2.430 219 S HA 0.495 4.965 4.470 0.000 0.000 0.289 219 S C 0.054 174.682 174.600 0.047 0.000 1.143 219 S CA -0.509 57.730 58.200 0.065 0.000 1.067 219 S CB 0.283 63.424 63.200 -0.097 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.750 125.068 121.223 0.158 0.000 2.298 220 L HA 0.486 4.826 4.340 0.000 0.000 0.284 220 L C -0.401 176.558 176.870 0.149 0.000 1.013 220 L CA -0.976 53.964 54.840 0.166 0.000 0.824 220 L CB 1.337 43.548 42.059 0.254 0.000 1.221 220 L HN 0.295 nan 8.230 nan 0.000 0.418 221 V N 2.387 122.302 119.914 0.002 0.000 2.555 221 V HA 0.552 4.672 4.120 0.000 0.000 0.286 221 V C 0.823 176.746 176.094 -0.284 0.000 1.044 221 V CA -0.089 62.100 62.300 -0.184 0.000 1.026 221 V CB 1.059 32.782 31.823 -0.167 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.432 110.644 108.800 -0.979 0.000 2.630 222 G HA2 0.580 4.540 3.960 0.000 0.000 0.296 222 G HA3 0.580 4.540 3.960 0.000 0.000 0.296 222 G C -1.493 172.812 174.900 -0.991 0.000 1.285 222 G CA -0.472 43.860 45.100 -1.280 0.000 0.958 222 G HN 0.744 nan 8.290 nan 0.000 0.479 223 H N -0.219 118.540 119.070 -0.518 0.000 2.690 223 H HA 0.486 5.042 4.556 0.000 0.000 0.368 223 H C -1.200 174.084 175.328 -0.074 0.000 1.150 223 H CA -0.619 55.283 56.048 -0.243 0.000 1.174 223 H CB 1.921 31.627 29.762 -0.094 0.000 1.684 223 H HN 0.192 nan 8.280 nan 0.000 0.538 224 F N 2.248 121.916 119.950 -0.471 0.000 2.404 224 F HA 0.316 4.843 4.527 0.000 0.000 0.358 224 F C 0.962 176.527 175.800 -0.391 0.000 1.120 224 F CA -0.424 57.416 58.000 -0.267 0.000 1.144 224 F CB 0.743 39.659 39.000 -0.139 0.000 1.133 224 F HN 0.534 nan 8.300 nan 0.000 0.495 225 A N 2.870 125.750 122.820 0.100 0.000 2.566 225 A HA 0.390 4.710 4.320 0.000 0.000 0.245 225 A C 1.376 179.034 177.584 0.124 0.000 1.056 225 A CA 0.628 52.755 52.037 0.150 0.000 0.757 225 A CB -0.790 18.305 19.000 0.158 0.000 0.979 225 A HN 1.612 nan 8.150 nan 0.000 0.508 226 G N 2.276 111.174 108.800 0.162 0.000 2.155 226 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 226 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 226 G C 0.319 175.287 174.900 0.113 0.000 0.983 226 G CA 0.830 46.006 45.100 0.127 0.000 0.676 226 G HN 0.990 nan 8.290 nan 0.000 0.528 227 R N -1.090 119.483 120.500 0.122 0.000 2.930 227 R HA 0.521 4.861 4.340 0.000 0.000 0.257 227 R C -0.302 176.121 176.300 0.205 0.000 1.107 227 R CA -0.869 55.292 56.100 0.102 0.000 0.999 227 R CB 0.765 31.095 30.300 0.051 0.000 1.209 227 R HN -0.040 nan 8.270 nan 0.000 0.486 228 D N 0.689 121.195 120.400 0.178 0.000 2.349 228 D HA 0.008 4.648 4.640 0.000 0.000 0.214 228 D C 0.073 176.507 176.300 0.224 0.000 1.063 228 D CA 0.597 54.725 54.000 0.214 0.000 0.847 228 D CB 0.457 41.332 40.800 0.126 0.000 0.933 228 D HN 0.509 nan 8.370 nan 0.000 0.513 229 T N -1.330 113.348 114.554 0.207 0.000 2.928 229 T HA 0.619 4.969 4.350 0.000 0.000 0.284 229 T C 0.379 175.269 174.700 0.317 0.000 1.008 229 T CA -0.683 61.579 62.100 0.270 0.000 1.057 229 T CB 2.113 71.147 68.868 0.278 0.000 1.018 229 T HN -0.039 nan 8.240 nan 0.000 0.493 230 S N 0.898 116.766 115.700 0.279 0.000 2.704 230 S HA 0.917 5.387 4.470 0.000 0.000 0.296 230 S C -0.990 173.650 174.600 0.067 0.000 1.138 230 S CA -1.069 57.157 58.200 0.044 0.000 0.875 230 S CB 1.387 64.589 63.200 0.003 0.000 1.151 230 S HN 1.147 nan 8.310 nan 0.000 0.500 231 F N -1.763 117.995 119.950 -0.320 0.000 2.715 231 F HA 0.817 5.344 4.527 0.000 0.000 0.318 231 F C -0.856 174.750 175.800 -0.324 0.000 1.141 231 F CA -0.954 56.809 58.000 -0.394 0.000 0.950 231 F CB 1.231 39.805 39.000 -0.709 0.000 1.374 231 F HN 1.039 nan 8.300 nan 0.000 0.477 232 H N 0.515 119.384 119.070 -0.336 0.000 3.012 232 H HA 0.729 5.285 4.556 0.000 0.000 0.367 232 H C -1.976 173.287 175.328 -0.108 0.000 1.211 232 H CA -1.010 54.879 56.048 -0.265 0.000 1.139 232 H CB 2.229 31.886 29.762 -0.175 0.000 1.838 232 H HN 1.030 nan 8.280 nan 0.000 0.550 233 I N -0.167 120.430 120.570 0.045 0.000 2.785 233 I HA 0.497 4.667 4.170 0.000 0.000 0.302 233 I C -1.218 175.032 176.117 0.222 0.000 1.069 233 I CA -0.814 60.538 61.300 0.087 0.000 1.045 233 I CB 2.294 40.426 38.000 0.221 0.000 1.236 233 I HN 0.298 nan 8.210 nan 0.000 0.429 234 D N 5.199 125.721 120.400 0.205 0.000 2.303 234 D HA 0.512 5.152 4.640 0.000 0.000 0.236 234 D C -0.484 175.849 176.300 0.054 0.000 1.068 234 D CA 0.073 54.177 54.000 0.174 0.000 0.830 234 D CB 2.053 43.006 40.800 0.254 0.000 1.109 234 D HN 0.496 nan 8.370 nan 0.000 0.496 235 I N 3.091 123.646 120.570 -0.025 0.000 2.301 235 I HA 0.132 4.302 4.170 0.000 0.000 0.292 235 I C 0.402 176.446 176.117 -0.121 0.000 1.046 235 I CA -0.600 60.639 61.300 -0.101 0.000 1.282 235 I CB 0.339 38.226 38.000 -0.188 0.000 1.409 235 I HN 0.048 nan 8.210 nan 0.000 0.484 236 N N 8.270 126.897 118.700 -0.121 0.000 2.513 236 N HA 0.189 4.929 4.740 0.000 0.000 0.274 236 N C -1.748 173.711 175.510 -0.085 0.000 1.189 236 N CA -1.456 51.531 53.050 -0.106 0.000 0.975 236 N CB 0.946 39.348 38.487 -0.142 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.130 nan 4.420 nan 0.000 0.220 237 P C 0.764 178.079 177.300 0.025 0.000 1.144 237 P CA 1.191 64.291 63.100 -0.000 0.000 0.800 237 P CB 0.140 31.848 31.700 0.013 0.000 0.772 238 N N -1.198 117.503 118.700 0.002 0.000 2.515 238 N HA 0.014 4.754 4.740 0.000 0.000 0.185 238 N C 1.350 176.927 175.510 0.112 0.000 1.109 238 N CA 1.219 54.314 53.050 0.075 0.000 0.903 238 N CB -0.953 37.593 38.487 0.098 0.000 0.969 238 N HN 0.218 nan 8.380 nan 0.000 0.450 239 G N -0.603 108.181 108.800 -0.026 0.000 2.213 239 G HA2 -0.281 3.679 3.960 0.000 0.000 0.226 239 G HA3 -0.281 3.679 3.960 0.000 0.000 0.226 239 G C 0.116 174.822 174.900 -0.322 0.000 0.992 239 G CA 0.284 45.391 45.100 0.011 0.000 0.632 239 G HN 0.865 nan 8.290 nan 0.000 0.511 240 S N 0.078 115.205 115.700 -0.955 0.000 2.584 240 S HA 0.666 5.136 4.470 0.000 0.000 0.270 240 S C 0.133 174.392 174.600 -0.569 0.000 1.346 240 S CA -0.139 57.206 58.200 -1.425 0.000 1.018 240 S CB 1.462 63.670 63.200 -1.654 0.000 0.899 240 S HN 0.699 nan 8.310 nan 0.000 0.542 241 I N 1.774 122.110 120.570 -0.390 0.000 2.418 241 I HA 0.286 4.456 4.170 0.000 0.000 0.287 241 I C -0.321 175.751 176.117 -0.075 0.000 1.008 241 I CA -0.460 60.765 61.300 -0.126 0.000 1.104 241 I CB 2.103 40.104 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.018 119.545 114.554 -0.044 0.000 2.795 242 T HA 0.168 4.518 4.350 0.000 0.000 0.282 242 T C -0.552 174.072 174.700 -0.126 0.000 0.980 242 T CA -0.373 61.663 62.100 -0.107 0.000 1.012 242 T CB 1.148 69.948 68.868 -0.114 0.000 0.936 242 T HN 0.452 nan 8.240 nan 0.000 0.457 243 W N 3.813 124.898 121.300 -0.358 0.000 2.304 243 W HA 0.231 4.891 4.660 0.000 0.000 0.313 243 W C -1.193 174.996 176.519 -0.549 0.000 1.323 243 W CA -0.882 56.278 57.345 -0.310 0.000 1.223 243 W CB 0.523 29.862 29.460 -0.201 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.678 125.453 121.300 -0.875 0.000 2.407 244 W HA 0.270 4.930 4.660 0.000 0.000 0.370 244 W C 0.908 176.959 176.519 -0.779 0.000 0.928 244 W CA -0.471 56.394 57.345 -0.800 0.000 2.005 244 W CB 0.418 29.248 29.460 -1.050 0.000 1.171 244 W HN 0.395 nan 8.180 nan 0.000 0.572 245 G N 0.600 108.748 108.800 -1.086 0.000 2.525 245 G HA2 0.586 4.546 3.960 0.000 0.000 0.287 245 G HA3 0.586 4.546 3.960 0.000 0.000 0.287 245 G C -0.069 174.928 174.900 0.163 0.000 1.350 245 G CA -0.386 44.493 45.100 -0.369 0.000 1.039 245 G HN 0.093 nan 8.290 nan 0.000 0.513 246 A N -0.519 122.513 122.820 0.353 0.000 2.327 246 A HA 0.453 4.773 4.320 0.000 0.000 0.255 246 A C 0.426 178.234 177.584 0.373 0.000 1.099 246 A CA -0.501 51.718 52.037 0.303 0.000 0.801 246 A CB 0.016 19.140 19.000 0.206 0.000 1.062 246 A HN 0.573 nan 8.150 nan 0.000 0.496 247 N N 0.016 118.832 118.700 0.193 0.000 2.483 247 N HA 0.281 5.021 4.740 0.000 0.000 0.264 247 N C -0.627 174.876 175.510 -0.012 0.000 1.197 247 N CA 0.528 53.621 53.050 0.071 0.000 0.927 247 N CB 0.221 38.711 38.487 0.004 0.000 1.065 247 N HN 0.476 nan 8.380 nan 0.000 0.461 248 I N 1.245 121.737 120.570 -0.131 0.000 2.404 248 I HA 0.179 4.350 4.170 0.000 0.000 0.293 248 I C 0.393 176.389 176.117 -0.200 0.000 0.992 248 I CA -1.110 60.075 61.300 -0.191 0.000 1.149 248 I CB 1.490 39.319 38.000 -0.283 0.000 1.315 248 I HN 0.493 nan 8.210 nan 0.000 0.446 249 D N 5.093 125.394 120.400 -0.166 0.000 2.440 249 D HA 0.082 4.722 4.640 0.000 0.000 0.269 249 D C 1.029 177.238 176.300 -0.152 0.000 1.249 249 D CA -0.586 53.326 54.000 -0.146 0.000 1.055 249 D CB 0.546 41.277 40.800 -0.114 0.000 1.104 249 D HN 0.613 nan 8.370 nan 0.000 0.561 250 K N -1.252 119.072 120.400 -0.126 0.000 2.160 250 K HA -0.093 4.227 4.320 0.000 0.000 0.206 250 K C 0.281 176.815 176.600 -0.111 0.000 1.047 250 K CA 0.932 57.150 56.287 -0.115 0.000 0.930 250 K CB -0.906 31.538 32.500 -0.092 0.000 0.720 250 K HN 0.322 nan 8.250 nan 0.000 0.450 251 T N 4.103 118.592 114.554 -0.108 0.000 2.799 251 T HA 0.183 4.533 4.350 0.000 0.000 0.296 251 T C -2.462 172.166 174.700 -0.119 0.000 0.947 251 T CA -1.315 60.725 62.100 -0.100 0.000 1.141 251 T CB 1.067 69.881 68.868 -0.089 0.000 0.891 251 T HN 0.143 nan 8.240 nan 0.000 0.533 252 P HA 0.361 nan 4.420 nan 0.000 0.275 252 P C -0.582 176.663 177.300 -0.092 0.000 1.227 252 P CA -0.384 62.654 63.100 -0.103 0.000 0.781 252 P CB 0.480 32.138 31.700 -0.070 0.000 0.906 253 I N 1.260 121.771 120.570 -0.099 0.000 2.406 253 I HA 0.482 4.652 4.170 0.000 0.000 0.290 253 I C 0.332 176.505 176.117 0.093 0.000 0.999 253 I CA -1.278 59.984 61.300 -0.064 0.000 1.124 253 I CB 1.860 39.680 38.000 -0.299 0.000 1.289 253 I HN 0.262 nan 8.210 nan 0.000 0.441 254 A N 4.286 127.181 122.820 0.125 0.000 2.524 254 A HA 0.437 4.757 4.320 0.000 0.000 0.250 254 A C 0.430 178.157 177.584 0.237 0.000 1.078 254 A CA 0.025 52.157 52.037 0.158 0.000 0.761 254 A CB -0.270 18.812 19.000 0.137 0.000 1.012 254 A HN 0.756 nan 8.150 nan 0.000 0.500 255 T N 1.958 116.617 114.554 0.175 0.000 2.779 255 T HA 0.780 5.130 4.350 0.000 0.000 0.280 255 T C -0.189 174.619 174.700 0.181 0.000 0.987 255 T CA -0.949 61.237 62.100 0.143 0.000 0.966 255 T CB 1.263 70.088 68.868 -0.072 0.000 0.933 255 T HN 0.671 nan 8.240 nan 0.000 0.442 256 R N 1.222 121.838 120.500 0.193 0.000 2.869 256 R HA 0.925 5.265 4.340 0.000 0.000 0.263 256 R C -0.014 176.399 176.300 0.188 0.000 1.066 256 R CA -0.557 55.613 56.100 0.116 0.000 0.960 256 R CB 1.738 32.087 30.300 0.081 0.000 1.221 256 R HN 1.301 nan 8.270 nan 0.000 0.474 257 G N 0.929 109.785 108.800 0.093 0.000 2.375 257 G HA2 -0.086 3.874 3.960 0.000 0.000 0.663 257 G HA3 -0.086 3.874 3.960 0.000 0.000 0.663 257 G C -1.711 173.182 174.900 -0.013 0.000 1.391 257 G CA -1.032 44.124 45.100 0.094 0.000 0.949 257 G HN 0.375 nan 8.290 nan 0.000 0.646 258 N N -0.267 118.393 118.700 -0.067 0.000 2.400 258 N HA 0.756 5.496 4.740 0.000 0.000 0.288 258 N C 0.305 175.747 175.510 -0.113 0.000 1.024 258 N CA 0.473 53.442 53.050 -0.135 0.000 0.894 258 N CB 2.010 40.439 38.487 -0.096 0.000 1.173 258 N HN 1.119 nan 8.380 nan 0.000 0.487 259 G N -0.200 108.503 108.800 -0.162 0.000 2.617 259 G HA2 0.567 4.527 3.960 0.000 0.000 0.306 259 G HA3 0.567 4.527 3.960 0.000 0.000 0.306 259 G C -1.034 173.824 174.900 -0.070 0.000 1.360 259 G CA -0.391 44.658 45.100 -0.085 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.112 115.550 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.318 4.470 0.000 0.000 0.301 260 S C -1.119 173.446 174.600 -0.059 0.000 1.083 260 S CA -0.546 57.580 58.200 -0.124 0.000 1.025 260 S CB 1.338 64.416 63.200 -0.204 0.000 1.056 260 S HN 0.863 nan 8.310 nan 0.000 0.494 261 Y N -0.852 119.311 120.300 -0.228 0.000 2.609 261 Y HA 0.800 5.350 4.550 0.000 0.000 0.336 261 Y C -2.034 173.731 175.900 -0.225 0.000 1.129 261 Y CA -1.722 56.241 58.100 -0.227 0.000 1.040 261 Y CB 0.491 38.908 38.460 -0.071 0.000 1.310 261 Y HN 0.403 nan 8.280 nan 0.000 0.460 262 F N 2.449 122.501 119.950 0.169 0.000 2.421 262 F HA 0.523 5.050 4.527 0.000 0.000 0.337 262 F C 0.989 176.903 175.800 0.189 0.000 1.105 262 F CA -1.086 56.959 58.000 0.075 0.000 1.049 262 F CB 1.456 40.485 39.000 0.048 0.000 1.139 262 F HN 0.604 nan 8.300 nan 0.000 0.479 263 I N 1.234 121.986 120.570 0.303 0.000 2.333 263 I HA -0.121 4.049 4.170 0.000 0.000 0.246 263 I C 1.077 177.293 176.117 0.164 0.000 1.106 263 I CA 0.990 62.435 61.300 0.242 0.000 1.411 263 I CB -0.119 37.959 38.000 0.131 0.000 1.082 263 I HN 0.482 nan 8.210 nan 0.000 0.420 264 K N 0.000 120.466 120.400 0.110 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.037 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543