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 2wzp_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 FIKSAW 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 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 I N 2.805 123.363 120.570 -0.021 0.000 2.362 3 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 3 I C 0.119 176.200 176.117 -0.060 0.000 0.994 3 I CA -0.946 60.334 61.300 -0.034 0.000 1.158 3 I CB 1.768 39.729 38.000 -0.065 0.000 1.315 3 I HN 0.401 nan 8.210 nan 0.000 0.451 4 K N 5.734 126.110 120.400 -0.041 0.000 2.293 4 K HA 0.408 4.728 4.320 -0.000 0.000 0.267 4 K C -0.934 175.470 176.600 -0.328 0.000 1.010 4 K CA -0.526 55.672 56.287 -0.148 0.000 0.875 4 K CB 1.438 33.930 32.500 -0.012 0.000 1.106 4 K HN 0.559 nan 8.250 nan 0.000 0.450 5 N N 1.867 120.246 118.700 -0.534 0.000 2.473 5 N HA 0.356 5.096 4.740 -0.000 0.000 0.291 5 N C -0.038 175.049 175.510 -0.704 0.000 1.083 5 N CA -0.305 52.410 53.050 -0.557 0.000 0.951 5 N CB 0.825 38.670 38.487 -1.070 0.000 1.164 5 N HN 0.365 nan 8.380 nan 0.000 0.480 6 F N -0.901 119.157 119.950 0.181 0.000 2.347 6 F HA 0.147 4.674 4.527 -0.000 0.000 0.266 6 F C 1.361 177.201 175.800 0.066 0.000 0.884 6 F CA -0.162 57.915 58.000 0.128 0.000 1.123 6 F CB 0.056 39.090 39.000 0.057 0.000 1.098 6 F HN 0.269 nan 8.300 nan 0.000 0.803 7 T N 2.525 117.097 114.554 0.031 0.000 4.029 7 T HA 0.232 4.582 4.350 -0.000 0.000 0.226 7 T C -0.909 173.364 174.700 -0.712 0.000 0.838 7 T CA 0.589 62.511 62.100 -0.296 0.000 0.907 7 T CB -1.641 67.025 68.868 -0.337 0.000 1.296 7 T HN -0.110 nan 8.240 nan 0.000 0.711 8 F N 0.737 120.670 119.950 -0.029 0.000 2.601 8 F HA 0.511 5.038 4.527 -0.000 0.000 0.309 8 F C -0.099 175.800 175.800 0.165 0.000 1.089 8 F CA -2.462 55.513 58.000 -0.042 0.000 0.940 8 F CB 1.311 40.062 39.000 -0.415 0.000 1.273 8 F HN 0.251 nan 8.300 nan 0.000 0.450 9 F N 0.638 120.759 119.950 0.285 0.000 2.484 9 F HA 0.559 5.086 4.527 -0.000 0.000 0.360 9 F C -0.045 175.961 175.800 0.344 0.000 1.101 9 F CA -0.277 57.871 58.000 0.247 0.000 1.251 9 F CB 0.676 39.765 39.000 0.148 0.000 1.132 9 F HN 0.276 nan 8.300 nan 0.000 0.570 10 S N 7.115 122.905 115.700 0.150 0.000 2.464 10 S HA 0.237 4.707 4.470 -0.000 0.000 0.313 10 S C -1.714 172.839 174.600 -0.079 0.000 1.078 10 S CA -0.848 57.308 58.200 -0.073 0.000 1.096 10 S CB 0.949 64.142 63.200 -0.011 0.000 1.032 10 S HN 0.582 nan 8.310 nan 0.000 0.498 11 P HA -0.091 nan 4.420 nan 0.000 0.217 11 P C 0.509 177.839 177.300 0.050 0.000 1.148 11 P CA 1.140 64.233 63.100 -0.012 0.000 0.828 11 P CB 0.142 31.765 31.700 -0.129 0.000 0.783 12 N N -1.869 116.805 118.700 -0.043 0.000 2.275 12 N HA 0.100 4.840 4.740 -0.000 0.000 0.236 12 N C -0.147 175.349 175.510 -0.024 0.000 1.154 12 N CA 0.127 53.161 53.050 -0.026 0.000 0.866 12 N CB 0.252 38.706 38.487 -0.055 0.000 1.093 12 N HN -0.098 nan 8.380 nan 0.000 0.515 13 S N -0.937 114.762 115.700 -0.001 0.000 3.270 13 S HA -0.193 4.277 4.470 -0.000 0.000 0.293 13 S C 1.384 175.971 174.600 -0.022 0.000 1.278 13 S CA 1.829 60.038 58.200 0.015 0.000 1.038 13 S CB -1.719 61.499 63.200 0.030 0.000 1.218 13 S HN 0.713 nan 8.310 nan 0.000 0.659 14 T N -3.216 111.288 114.554 -0.083 0.000 2.969 14 T HA 0.334 4.684 4.350 -0.000 0.000 0.258 14 T C 1.076 175.654 174.700 -0.203 0.000 0.962 14 T CA 0.439 62.477 62.100 -0.105 0.000 0.903 14 T CB 0.162 68.976 68.868 -0.090 0.000 1.177 14 T HN 0.168 nan 8.240 nan 0.000 0.511 15 E N 1.585 121.564 120.200 -0.369 0.000 2.049 15 E HA 0.027 4.377 4.350 -0.000 0.000 0.198 15 E C -0.363 175.700 176.600 -0.896 0.000 1.007 15 E CA 1.398 57.332 56.400 -0.777 0.000 0.809 15 E CB -0.224 28.753 29.700 -1.204 0.000 0.749 15 E HN 0.650 nan 8.360 nan 0.000 0.450 16 F N 0.771 120.677 119.950 -0.075 0.000 2.449 16 F HA 0.309 4.836 4.527 -0.000 0.000 0.329 16 F C -2.195 173.607 175.800 0.003 0.000 1.245 16 F CA -2.952 54.995 58.000 -0.088 0.000 1.193 16 F CB 0.489 39.440 39.000 -0.082 0.000 1.425 16 F HN -0.167 nan 8.300 nan 0.000 0.544 17 P HA 0.089 nan 4.420 nan 0.000 0.271 17 P C -0.364 177.112 177.300 0.293 0.000 1.216 17 P CA -0.018 63.178 63.100 0.161 0.000 0.771 17 P CB 2.150 33.911 31.700 0.102 0.000 0.864 18 V N 3.086 123.161 119.914 0.269 0.000 2.333 18 V HA 0.637 4.757 4.120 -0.000 0.000 0.274 18 V C 0.345 176.524 176.094 0.142 0.000 1.028 18 V CA -0.157 62.323 62.300 0.300 0.000 0.851 18 V CB 0.432 32.405 31.823 0.251 0.000 1.000 18 V HN 0.688 nan 8.190 nan 0.000 0.456 19 G N 4.460 113.322 108.800 0.103 0.000 2.572 19 G HA2 0.361 4.321 3.960 -0.000 0.000 0.261 19 G HA3 0.361 4.321 3.960 -0.000 0.000 0.261 19 G C 0.948 175.826 174.900 -0.036 0.000 1.197 19 G CA 0.094 45.215 45.100 0.035 0.000 0.870 19 G HN 1.330 nan 8.290 nan 0.000 0.548 20 S N 0.535 116.231 115.700 -0.007 0.000 2.402 20 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 20 S C 2.009 176.583 174.600 -0.043 0.000 1.021 20 S CA 1.290 59.486 58.200 -0.007 0.000 0.974 20 S CB -0.345 62.878 63.200 0.039 0.000 0.800 20 S HN 0.766 nan 8.310 nan 0.000 0.484 21 N N 3.141 121.812 118.700 -0.048 0.000 2.188 21 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 21 N C 1.068 176.485 175.510 -0.155 0.000 1.018 21 N CA 1.669 54.685 53.050 -0.057 0.000 0.858 21 N CB -1.074 37.398 38.487 -0.026 0.000 0.989 21 N HN 0.618 nan 8.380 nan 0.000 0.426 22 N N 0.807 119.339 118.700 -0.279 0.000 2.142 22 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 22 N C 0.974 176.212 175.510 -0.453 0.000 1.023 22 N CA 1.244 53.984 53.050 -0.515 0.000 0.852 22 N CB -0.091 37.773 38.487 -1.039 0.000 0.998 22 N HN 0.155 nan 8.380 nan 0.000 0.424 23 D N 0.064 120.219 120.400 -0.408 0.000 2.144 23 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 23 D C 2.130 178.014 176.300 -0.694 0.000 0.978 23 D CA 0.855 54.481 54.000 -0.624 0.000 0.833 23 D CB -0.672 39.819 40.800 -0.514 0.000 0.961 23 D HN 0.322 nan 8.370 nan 0.000 0.470 24 G N 0.961 109.591 108.800 -0.283 0.000 2.459 24 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 24 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 24 G C 1.622 176.465 174.900 -0.096 0.000 1.183 24 G CA 0.873 45.926 45.100 -0.077 0.000 0.776 24 G HN 0.272 nan 8.290 nan 0.000 0.552 25 K N -0.330 119.992 120.400 -0.131 0.000 2.057 25 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 25 K C 2.416 178.940 176.600 -0.127 0.000 1.049 25 K CA 1.070 57.293 56.287 -0.106 0.000 0.931 25 K CB -0.326 32.118 32.500 -0.093 0.000 0.714 25 K HN 0.294 nan 8.250 nan 0.000 0.440 26 L N 0.488 121.579 121.223 -0.221 0.000 1.989 26 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 26 L C 2.049 178.888 176.870 -0.052 0.000 1.071 26 L CA 1.822 56.549 54.840 -0.188 0.000 0.749 26 L CB -0.650 41.219 42.059 -0.317 0.000 0.890 26 L HN 0.108 nan 8.230 nan 0.000 0.431 27 Y N -0.450 119.822 120.300 -0.048 0.000 2.181 27 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 27 Y C 2.596 178.465 175.900 -0.052 0.000 1.146 27 Y CA 1.466 59.542 58.100 -0.040 0.000 1.164 27 Y CB -1.042 37.404 38.460 -0.023 0.000 0.982 27 Y HN 0.228 nan 8.280 nan 0.000 0.515 28 M N -1.092 118.553 119.600 0.075 0.000 2.108 28 M HA -0.278 4.202 4.480 -0.000 0.000 0.261 28 M C 2.167 178.451 176.300 -0.027 0.000 1.066 28 M CA 1.850 57.134 55.300 -0.027 0.000 1.107 28 M CB -0.463 32.054 32.600 -0.137 0.000 1.356 28 M HN 0.257 nan 8.290 nan 0.000 0.406 29 M N -0.252 119.337 119.600 -0.018 0.000 2.175 29 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 29 M C 2.047 178.349 176.300 0.004 0.000 1.063 29 M CA 1.375 56.666 55.300 -0.014 0.000 1.119 29 M CB -0.351 32.239 32.600 -0.017 0.000 1.377 29 M HN 0.264 nan 8.290 nan 0.000 0.415 30 L N -1.120 120.120 121.223 0.029 0.000 2.046 30 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 30 L C 2.533 179.411 176.870 0.014 0.000 1.077 30 L CA 1.318 56.177 54.840 0.032 0.000 0.747 30 L CB -0.758 41.341 42.059 0.067 0.000 0.896 30 L HN 0.291 nan 8.230 nan 0.000 0.432 31 T N -1.134 113.428 114.554 0.012 0.000 3.057 31 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 31 T C 1.044 175.735 174.700 -0.014 0.000 1.094 31 T CA 0.703 62.800 62.100 -0.006 0.000 1.088 31 T CB -0.117 68.744 68.868 -0.011 0.000 0.934 31 T HN 0.589 nan 8.240 nan 0.000 0.497 32 G N 2.816 111.607 108.800 -0.017 0.000 2.326 32 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.286 32 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.286 32 G C -0.117 174.763 174.900 -0.033 0.000 1.096 32 G CA 0.510 45.596 45.100 -0.023 0.000 1.003 32 G HN 0.767 nan 8.290 nan 0.000 0.503 33 M N -0.798 118.771 119.600 -0.051 0.000 2.528 33 M HA 0.820 5.300 4.480 -0.000 0.000 0.321 33 M C -0.202 176.025 176.300 -0.121 0.000 1.153 33 M CA -0.910 54.349 55.300 -0.068 0.000 0.951 33 M CB 1.942 34.504 32.600 -0.063 0.000 1.705 33 M HN 0.145 nan 8.290 nan 0.000 0.451 34 D N 1.121 121.456 120.400 -0.109 0.000 2.588 34 D HA 0.235 4.875 4.640 -0.000 0.000 0.268 34 D C -0.031 176.156 176.300 -0.188 0.000 1.176 34 D CA -0.312 53.596 54.000 -0.154 0.000 1.080 34 D CB 0.146 40.931 40.800 -0.026 0.000 1.186 34 D HN 0.688 nan 8.370 nan 0.000 0.619 35 Y N -1.105 119.215 120.300 0.033 0.000 2.529 35 Y HA 0.199 4.749 4.550 -0.000 0.000 0.290 35 Y C 1.635 177.562 175.900 0.045 0.000 1.177 35 Y CA 0.236 58.361 58.100 0.041 0.000 1.305 35 Y CB 0.068 38.550 38.460 0.037 0.000 1.047 35 Y HN 0.077 nan 8.280 nan 0.000 0.522 36 R N -1.057 119.526 120.500 0.138 0.000 2.468 36 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 36 R C 0.436 176.778 176.300 0.071 0.000 0.963 36 R CA 0.207 56.369 56.100 0.103 0.000 1.083 36 R CB 0.578 30.928 30.300 0.083 0.000 1.200 36 R HN 0.027 nan 8.270 nan 0.000 0.541 37 T N 0.033 114.620 114.554 0.056 0.000 2.716 37 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 37 T C -1.454 173.267 174.700 0.034 0.000 1.052 37 T CA -0.702 61.420 62.100 0.037 0.000 1.024 37 T CB 1.373 70.250 68.868 0.014 0.000 1.349 37 T HN 0.082 nan 8.240 nan 0.000 0.525 38 I N -0.706 119.873 120.570 0.015 0.000 3.279 38 I HA 0.749 4.919 4.170 -0.000 0.000 0.315 38 I C -1.521 174.567 176.117 -0.047 0.000 1.187 38 I CA -1.284 60.007 61.300 -0.015 0.000 0.953 38 I CB 1.898 39.887 38.000 -0.018 0.000 1.279 38 I HN 0.525 nan 8.210 nan 0.000 0.465 39 R N 2.505 122.952 120.500 -0.088 0.000 2.494 39 R HA 0.639 4.979 4.340 -0.000 0.000 0.305 39 R C -0.723 175.473 176.300 -0.174 0.000 0.959 39 R CA -0.663 55.375 56.100 -0.102 0.000 0.864 39 R CB 1.964 32.218 30.300 -0.077 0.000 1.159 39 R HN 0.730 nan 8.270 nan 0.000 0.446 40 R N 2.218 122.611 120.500 -0.179 0.000 2.584 40 R HA 0.389 4.729 4.340 -0.000 0.000 0.276 40 R C -1.577 174.561 176.300 -0.270 0.000 1.046 40 R CA -0.690 55.261 56.100 -0.248 0.000 0.906 40 R CB 1.895 32.077 30.300 -0.196 0.000 1.215 40 R HN 0.503 nan 8.270 nan 0.000 0.449 41 K N 2.334 122.508 120.400 -0.377 0.000 2.581 41 K HA 0.307 4.627 4.320 -0.000 0.000 0.249 41 K C -1.693 174.530 176.600 -0.630 0.000 0.966 41 K CA -0.476 55.454 56.287 -0.594 0.000 0.811 41 K CB 1.326 33.226 32.500 -0.999 0.000 1.223 41 K HN 0.406 nan 8.250 nan 0.000 0.438 42 D N 4.638 124.791 120.400 -0.412 0.000 2.393 42 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 42 D C 0.260 176.404 176.300 -0.259 0.000 1.192 42 D CA -0.083 53.786 54.000 -0.219 0.000 0.882 42 D CB 0.230 40.998 40.800 -0.053 0.000 1.038 42 D HN 0.596 nan 8.370 nan 0.000 0.499 43 W N 1.843 123.152 121.300 0.015 0.000 2.402 43 W HA -0.106 4.554 4.660 -0.000 0.000 0.286 43 W C 1.087 177.616 176.519 0.017 0.000 1.221 43 W CA 0.123 57.475 57.345 0.012 0.000 1.257 43 W CB 0.054 29.521 29.460 0.011 0.000 1.120 43 W HN 0.218 nan 8.180 nan 0.000 0.551 44 S N -1.331 114.489 115.700 0.200 0.000 2.570 44 S HA 0.565 5.035 4.470 -0.000 0.000 0.286 44 S C -0.348 174.298 174.600 0.077 0.000 1.099 44 S CA -1.051 57.221 58.200 0.120 0.000 0.913 44 S CB 1.750 65.019 63.200 0.116 0.000 1.085 44 S HN -0.130 nan 8.310 nan 0.000 0.480 45 S N 3.238 118.965 115.700 0.046 0.000 2.537 45 S HA 0.312 4.782 4.470 -0.000 0.000 0.286 45 S C -2.278 172.329 174.600 0.012 0.000 1.299 45 S CA -0.399 57.814 58.200 0.022 0.000 1.067 45 S CB -0.251 62.952 63.200 0.006 0.000 0.864 45 S HN 0.581 nan 8.310 nan 0.000 0.494 46 P HA 0.193 nan 4.420 nan 0.000 0.269 46 P C -0.937 176.299 177.300 -0.107 0.000 1.215 46 P CA -0.153 62.884 63.100 -0.105 0.000 0.780 46 P CB 0.375 31.919 31.700 -0.260 0.000 0.898 47 L N 3.041 124.194 121.223 -0.117 0.000 2.322 47 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 47 L C 0.244 177.052 176.870 -0.102 0.000 1.014 47 L CA -0.701 54.089 54.840 -0.083 0.000 0.815 47 L CB 1.075 43.106 42.059 -0.046 0.000 1.247 47 L HN 0.258 nan 8.230 nan 0.000 0.421 48 N N 2.017 120.668 118.700 -0.082 0.000 2.422 48 N HA 0.368 5.108 4.740 -0.000 0.000 0.266 48 N C -0.476 175.004 175.510 -0.050 0.000 1.007 48 N CA -0.287 52.718 53.050 -0.076 0.000 0.941 48 N CB 1.805 40.250 38.487 -0.069 0.000 1.115 48 N HN 0.585 nan 8.380 nan 0.000 0.492 49 T N -0.893 113.634 114.554 -0.044 0.000 2.965 49 T HA 0.691 5.041 4.350 -0.000 0.000 0.306 49 T C 0.477 175.162 174.700 -0.024 0.000 0.991 49 T CA -0.274 61.809 62.100 -0.029 0.000 1.001 49 T CB 1.412 70.266 68.868 -0.023 0.000 0.984 49 T HN 0.675 nan 8.240 nan 0.000 0.446 50 A N 3.663 126.470 122.820 -0.021 0.000 5.584 50 A HA -0.182 4.138 4.320 -0.000 0.000 0.303 50 A C 0.575 178.147 177.584 -0.020 0.000 1.923 50 A CA 1.007 53.034 52.037 -0.017 0.000 0.717 50 A CB -1.634 17.360 19.000 -0.011 0.000 1.281 50 A HN 1.161 nan 8.150 nan 0.000 0.379 51 L N 1.692 122.905 121.223 -0.015 0.000 2.796 51 L HA 0.308 4.648 4.340 -0.000 0.000 0.235 51 L C 0.016 176.877 176.870 -0.014 0.000 1.344 51 L CA -0.079 54.751 54.840 -0.016 0.000 1.245 51 L CB -0.976 41.077 42.059 -0.009 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.201 118.887 118.700 -0.024 0.000 2.405 52 N HA 0.361 5.101 4.740 -0.000 0.000 0.274 52 N C -1.557 173.918 175.510 -0.059 0.000 1.170 52 N CA -0.410 52.624 53.050 -0.025 0.000 0.848 52 N CB 3.495 41.973 38.487 -0.015 0.000 1.629 52 N HN -0.122 nan 8.380 nan 0.000 0.481 53 V N 1.284 121.150 119.914 -0.081 0.000 2.444 53 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 53 V C -0.677 175.282 176.094 -0.225 0.000 1.022 53 V CA -0.443 61.738 62.300 -0.199 0.000 0.850 53 V CB 1.578 33.223 31.823 -0.297 0.000 0.992 53 V HN 0.689 nan 8.190 nan 0.000 0.426 54 Q N 5.710 125.377 119.800 -0.222 0.000 2.368 54 Q HA 0.392 4.732 4.340 -0.000 0.000 0.256 54 Q C -1.714 174.168 176.000 -0.196 0.000 0.980 54 Q CA -0.627 55.102 55.803 -0.123 0.000 0.887 54 Q CB 0.974 29.687 28.738 -0.043 0.000 1.221 54 Q HN 0.796 nan 8.270 nan 0.000 0.458 55 Y N 3.025 123.369 120.300 0.073 0.000 2.584 55 Y HA 0.017 4.567 4.550 -0.000 0.000 0.351 55 Y C 1.722 177.663 175.900 0.067 0.000 1.030 55 Y CA 0.240 58.388 58.100 0.080 0.000 1.332 55 Y CB 0.915 39.440 38.460 0.109 0.000 1.148 55 Y HN 0.752 nan 8.280 nan 0.000 0.528 56 T N -1.428 113.215 114.554 0.149 0.000 2.770 56 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 56 T C 0.626 175.410 174.700 0.140 0.000 1.039 56 T CA 1.132 63.301 62.100 0.114 0.000 1.142 56 T CB 0.005 68.918 68.868 0.075 0.000 0.868 56 T HN 0.426 nan 8.240 nan 0.000 0.435 57 N N 0.815 119.621 118.700 0.176 0.000 2.827 57 N HA 0.246 4.986 4.740 -0.000 0.000 0.240 57 N C -2.048 173.620 175.510 0.263 0.000 1.352 57 N CA -0.229 52.948 53.050 0.211 0.000 0.760 57 N CB 1.244 39.859 38.487 0.214 0.000 1.426 57 N HN 0.201 nan 8.380 nan 0.000 0.561 58 T N 1.093 115.757 114.554 0.183 0.000 2.812 58 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 58 T C -0.424 174.247 174.700 -0.049 0.000 0.990 58 T CA -0.318 61.810 62.100 0.046 0.000 0.960 58 T CB 1.132 70.004 68.868 0.007 0.000 0.948 58 T HN 0.207 nan 8.240 nan 0.000 0.438 59 S N 2.843 118.507 115.700 -0.060 0.000 2.541 59 S HA 0.702 5.172 4.470 -0.000 0.000 0.283 59 S C -0.306 173.994 174.600 -0.499 0.000 1.196 59 S CA -0.663 57.402 58.200 -0.225 0.000 1.062 59 S CB 0.502 63.838 63.200 0.226 0.000 1.009 59 S HN 0.520 nan 8.310 nan 0.000 0.502 60 I N 2.506 122.535 120.570 -0.901 0.000 2.647 60 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 60 I C -1.102 174.459 176.117 -0.927 0.000 1.078 60 I CA -0.615 60.110 61.300 -0.959 0.000 1.048 60 I CB 1.920 39.170 38.000 -1.250 0.000 1.239 60 I HN 0.447 nan 8.210 nan 0.000 0.421 61 I N 4.768 125.069 120.570 -0.448 0.000 2.382 61 I HA 0.658 4.828 4.170 -0.000 0.000 0.286 61 I C -0.288 175.778 176.117 -0.085 0.000 1.002 61 I CA -0.391 60.797 61.300 -0.186 0.000 1.135 61 I CB 1.768 39.748 38.000 -0.034 0.000 1.288 61 I HN 0.598 nan 8.210 nan 0.000 0.448 62 A N 4.172 127.034 122.820 0.069 0.000 2.353 62 A HA 0.682 5.002 4.320 -0.000 0.000 0.299 62 A C 0.544 178.246 177.584 0.196 0.000 1.089 62 A CA -0.108 52.022 52.037 0.156 0.000 0.736 62 A CB 1.291 20.454 19.000 0.271 0.000 1.195 62 A HN 1.107 nan 8.150 nan 0.000 0.447 63 G N 1.224 110.116 108.800 0.152 0.000 2.283 63 G HA2 0.139 4.099 3.960 -0.000 0.000 0.280 63 G HA3 0.139 4.099 3.960 -0.000 0.000 0.280 63 G C 1.638 176.609 174.900 0.118 0.000 1.029 63 G CA 1.335 46.541 45.100 0.176 0.000 0.840 63 G HN 2.846 nan 8.290 nan 0.000 0.505 64 G N -1.774 107.075 108.800 0.081 0.000 2.168 64 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 64 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 64 G C 0.481 175.537 174.900 0.259 0.000 0.977 64 G CA 0.905 46.099 45.100 0.157 0.000 0.659 64 G HN 1.042 nan 8.290 nan 0.000 0.533 65 R N -0.400 120.242 120.500 0.238 0.000 2.294 65 R HA 0.489 4.829 4.340 -0.000 0.000 0.319 65 R C -0.541 175.944 176.300 0.308 0.000 0.984 65 R CA -1.067 55.207 56.100 0.290 0.000 0.861 65 R CB 0.828 31.289 30.300 0.269 0.000 1.104 65 R HN 0.325 nan 8.270 nan 0.000 0.451 66 Y N 4.637 125.034 120.300 0.161 0.000 2.320 66 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 66 Y C -0.803 175.189 175.900 0.153 0.000 1.055 66 Y CA -0.713 57.403 58.100 0.027 0.000 1.143 66 Y CB 0.631 39.072 38.460 -0.032 0.000 1.193 66 Y HN 0.564 nan 8.280 nan 0.000 0.477 67 F N 1.633 121.202 119.950 -0.634 0.000 2.686 67 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 67 F C -1.720 173.717 175.800 -0.606 0.000 1.128 67 F CA -1.324 56.400 58.000 -0.461 0.000 0.946 67 F CB 1.433 40.310 39.000 -0.205 0.000 1.336 67 F HN 0.362 nan 8.300 nan 0.000 0.457 68 E N 1.987 122.102 120.200 -0.141 0.000 2.222 68 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 68 E C -1.489 175.134 176.600 0.039 0.000 0.884 68 E CA -0.899 55.430 56.400 -0.118 0.000 0.764 68 E CB 2.894 32.579 29.700 -0.026 0.000 1.169 68 E HN 0.579 nan 8.360 nan 0.000 0.413 69 L N 4.273 125.509 121.223 0.021 0.000 2.264 69 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 69 L C -0.722 176.218 176.870 0.116 0.000 1.039 69 L CA -0.410 54.478 54.840 0.081 0.000 0.829 69 L CB 0.129 42.213 42.059 0.041 0.000 1.211 69 L HN 0.365 nan 8.230 nan 0.000 0.427 70 L N 4.292 125.580 121.223 0.108 0.000 2.324 70 L HA 0.363 4.703 4.340 -0.000 0.000 0.274 70 L C 0.021 176.950 176.870 0.097 0.000 1.012 70 L CA -0.567 54.333 54.840 0.099 0.000 0.859 70 L CB 0.922 43.026 42.059 0.074 0.000 1.224 70 L HN 0.660 nan 8.230 nan 0.000 0.429 71 N N 1.661 120.426 118.700 0.107 0.000 2.696 71 N HA -0.227 4.513 4.740 -0.000 0.000 0.256 71 N C -0.373 175.199 175.510 0.103 0.000 1.031 71 N CA 0.433 53.538 53.050 0.092 0.000 0.730 71 N CB -0.509 38.016 38.487 0.063 0.000 0.894 71 N HN 0.564 nan 8.380 nan 0.000 0.544 72 E N 0.830 121.123 120.200 0.155 0.000 2.092 72 E HA 0.302 4.652 4.350 -0.000 0.000 0.271 72 E C -0.868 175.860 176.600 0.212 0.000 0.919 72 E CA -0.376 56.129 56.400 0.175 0.000 0.760 72 E CB 0.918 30.734 29.700 0.194 0.000 1.106 72 E HN 0.146 nan 8.360 nan 0.000 0.408 73 T N 3.608 118.245 114.554 0.138 0.000 2.799 73 T HA 0.443 4.793 4.350 -0.000 0.000 0.286 73 T C -0.602 174.174 174.700 0.126 0.000 0.973 73 T CA -0.593 61.571 62.100 0.106 0.000 1.035 73 T CB 1.008 69.909 68.868 0.055 0.000 0.932 73 T HN 0.239 nan 8.240 nan 0.000 0.469 74 V N 2.721 122.712 119.914 0.129 0.000 2.409 74 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 74 V C 0.399 176.533 176.094 0.066 0.000 1.020 74 V CA -1.221 61.156 62.300 0.127 0.000 0.848 74 V CB 1.256 33.202 31.823 0.204 0.000 0.990 74 V HN 1.091 nan 8.190 nan 0.000 0.430 75 A N 6.427 129.279 122.820 0.052 0.000 2.401 75 A HA 0.747 5.067 4.320 -0.000 0.000 0.259 75 A C -0.390 177.210 177.584 0.028 0.000 1.103 75 A CA -0.137 51.919 52.037 0.031 0.000 0.789 75 A CB 0.139 19.155 19.000 0.027 0.000 1.035 75 A HN 0.814 nan 8.150 nan 0.000 0.491 76 L N 1.582 122.813 121.223 0.013 0.000 2.322 76 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 76 L C 0.473 177.346 176.870 0.006 0.000 1.012 76 L CA -0.826 54.018 54.840 0.007 0.000 0.815 76 L CB 1.562 43.615 42.059 -0.010 0.000 1.295 76 L HN 0.766 nan 8.230 nan 0.000 0.438 77 K N 0.567 120.971 120.400 0.007 0.000 2.249 77 K HA 0.407 4.727 4.320 -0.000 0.000 0.280 77 K C 0.073 176.672 176.600 -0.001 0.000 1.033 77 K CA -0.368 55.923 56.287 0.008 0.000 0.946 77 K CB 1.234 33.743 32.500 0.016 0.000 1.005 77 K HN 0.771 nan 8.250 nan 0.000 0.469 78 G N 2.499 111.298 108.800 -0.001 0.000 2.503 78 G HA2 0.075 4.035 3.960 -0.000 0.000 0.257 78 G HA3 0.075 4.035 3.960 -0.000 0.000 0.257 78 G C -0.522 174.376 174.900 -0.004 0.000 1.214 78 G CA -0.241 44.856 45.100 -0.005 0.000 0.839 78 G HN 0.998 nan 8.290 nan 0.000 0.559 79 D N -1.055 119.340 120.400 -0.008 0.000 2.686 79 D HA -0.150 4.490 4.640 -0.000 0.000 0.235 79 D C 0.210 176.507 176.300 -0.005 0.000 1.160 79 D CA 1.538 55.533 54.000 -0.007 0.000 0.645 79 D CB -0.758 40.040 40.800 -0.003 0.000 1.039 79 D HN 0.407 nan 8.370 nan 0.000 0.423 80 S N -1.469 114.224 115.700 -0.012 0.000 2.607 80 S HA 0.628 5.098 4.470 -0.000 0.000 0.273 80 S C -0.645 173.934 174.600 -0.035 0.000 1.148 80 S CA -0.890 57.306 58.200 -0.008 0.000 0.833 80 S CB 2.346 65.549 63.200 0.005 0.000 1.130 80 S HN -0.021 nan 8.310 nan 0.000 0.470 81 V N 2.840 122.731 119.914 -0.039 0.000 2.334 81 V HA 0.345 4.465 4.120 -0.000 0.000 0.267 81 V C -0.642 175.348 176.094 -0.174 0.000 1.040 81 V CA -0.675 61.542 62.300 -0.139 0.000 0.866 81 V CB 0.330 32.069 31.823 -0.140 0.000 1.019 81 V HN 0.743 nan 8.190 nan 0.000 0.468 82 N N 4.202 122.777 118.700 -0.209 0.000 2.422 82 N HA 0.433 5.173 4.740 -0.000 0.000 0.266 82 N C -1.131 174.228 175.510 -0.251 0.000 1.007 82 N CA -0.403 52.574 53.050 -0.121 0.000 0.941 82 N CB 0.805 39.256 38.487 -0.061 0.000 1.115 82 N HN 0.560 nan 8.380 nan 0.000 0.492 83 Y N 2.556 122.865 120.300 0.014 0.000 2.477 83 Y HA 0.280 4.830 4.550 -0.000 0.000 0.349 83 Y C 0.123 176.009 175.900 -0.023 0.000 0.977 83 Y CA -0.835 57.245 58.100 -0.032 0.000 1.214 83 Y CB 0.451 38.946 38.460 0.058 0.000 1.124 83 Y HN 0.304 nan 8.280 nan 0.000 0.521 84 I N 4.719 125.198 120.570 -0.151 0.000 2.396 84 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 84 I C -0.080 175.791 176.117 -0.410 0.000 1.056 84 I CA -0.559 60.589 61.300 -0.253 0.000 1.365 84 I CB -0.256 37.467 38.000 -0.461 0.000 1.407 84 I HN 0.580 nan 8.210 nan 0.000 0.509 85 H N 3.615 122.645 119.070 -0.067 0.000 2.529 85 H HA 0.710 5.266 4.556 -0.000 0.000 0.348 85 H C -0.063 175.426 175.328 0.269 0.000 1.152 85 H CA -0.643 55.467 56.048 0.102 0.000 1.202 85 H CB 1.799 31.612 29.762 0.085 0.000 1.562 85 H HN 0.719 nan 8.280 nan 0.000 0.515 86 A N 2.853 125.963 122.820 0.483 0.000 2.276 86 A HA 0.421 4.741 4.320 -0.000 0.000 0.316 86 A C -0.560 177.142 177.584 0.195 0.000 1.229 86 A CA -0.815 51.420 52.037 0.331 0.000 0.851 86 A CB 0.176 19.397 19.000 0.369 0.000 1.165 86 A HN 0.759 nan 8.150 nan 0.000 0.513 87 N N 2.348 121.092 118.700 0.073 0.000 2.407 87 N HA 0.462 5.202 4.740 -0.000 0.000 0.277 87 N C -1.317 174.165 175.510 -0.048 0.000 0.995 87 N CA -0.129 52.940 53.050 0.032 0.000 0.903 87 N CB 1.892 40.392 38.487 0.023 0.000 1.218 87 N HN 0.552 nan 8.380 nan 0.000 0.487 88 I N 1.148 121.701 120.570 -0.029 0.000 2.382 88 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 88 I C -0.448 175.649 176.117 -0.034 0.000 1.002 88 I CA -0.557 60.708 61.300 -0.058 0.000 1.135 88 I CB 1.446 39.429 38.000 -0.029 0.000 1.288 88 I HN 0.258 nan 8.210 nan 0.000 0.448 89 D N 7.031 127.405 120.400 -0.044 0.000 2.454 89 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 89 D C 0.666 176.949 176.300 -0.027 0.000 1.129 89 D CA -0.395 53.587 54.000 -0.031 0.000 0.877 89 D CB 1.440 42.222 40.800 -0.029 0.000 1.082 89 D HN 0.421 nan 8.370 nan 0.000 0.537 90 L N 2.271 123.484 121.223 -0.018 0.000 2.362 90 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 90 L C 2.347 179.212 176.870 -0.008 0.000 1.134 90 L CA 1.331 56.165 54.840 -0.010 0.000 0.807 90 L CB -0.484 41.575 42.059 -0.001 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.866 110.681 114.554 -0.011 0.000 2.951 91 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 91 T C 1.255 175.950 174.700 -0.009 0.000 1.073 91 T CA 0.398 62.492 62.100 -0.009 0.000 1.134 91 T CB -0.107 68.755 68.868 -0.010 0.000 0.884 91 T HN 0.141 nan 8.240 nan 0.000 0.479 92 Q N 1.956 121.747 119.800 -0.014 0.000 3.026 92 Q HA 0.241 4.581 4.340 -0.000 0.000 0.258 92 Q C 1.157 177.148 176.000 -0.014 0.000 1.388 92 Q CA 0.024 55.817 55.803 -0.015 0.000 1.000 92 Q CB 0.055 28.780 28.738 -0.022 0.000 1.634 92 Q HN 0.426 nan 8.270 nan 0.000 0.571 93 T N 1.037 115.587 114.554 -0.007 0.000 2.649 93 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 93 T C 1.557 176.256 174.700 -0.001 0.000 1.036 93 T CA 2.124 64.224 62.100 -0.002 0.000 1.157 93 T CB 0.224 69.094 68.868 0.002 0.000 0.861 93 T HN 0.649 nan 8.240 nan 0.000 0.445 94 A N 1.122 123.941 122.820 -0.003 0.000 1.970 94 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 94 A C 1.153 178.733 177.584 -0.007 0.000 1.170 94 A CA 0.728 52.764 52.037 -0.001 0.000 0.645 94 A CB 0.117 19.117 19.000 0.001 0.000 0.816 94 A HN 0.517 nan 8.150 nan 0.000 0.447 95 N N -0.226 118.463 118.700 -0.017 0.000 2.752 95 N HA 0.173 4.913 4.740 -0.000 0.000 0.260 95 N C -2.539 172.940 175.510 -0.052 0.000 1.562 95 N CA -0.825 52.206 53.050 -0.032 0.000 0.788 95 N CB 1.394 39.866 38.487 -0.025 0.000 1.192 95 N HN 0.223 nan 8.380 nan 0.000 0.503 96 P HA -0.009 nan 4.420 nan 0.000 0.229 96 P C 0.376 177.597 177.300 -0.132 0.000 1.160 96 P CA 0.623 63.677 63.100 -0.076 0.000 0.777 96 P CB 0.745 32.411 31.700 -0.057 0.000 0.814 97 V N 0.613 120.409 119.914 -0.198 0.000 2.513 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 97 V C 0.271 176.240 176.094 -0.208 0.000 1.035 97 V CA -0.432 61.675 62.300 -0.321 0.000 0.889 97 V CB 1.688 33.077 31.823 -0.725 0.000 0.988 97 V HN 0.195 nan 8.190 nan 0.000 0.440 98 S N 4.607 120.215 115.700 -0.153 0.000 2.588 98 S HA 0.823 5.293 4.470 -0.000 0.000 0.275 98 S C -1.260 173.341 174.600 0.001 0.000 1.130 98 S CA -0.912 57.253 58.200 -0.059 0.000 0.855 98 S CB 1.715 64.898 63.200 -0.028 0.000 1.116 98 S HN 0.468 nan 8.310 nan 0.000 0.472 99 L N 2.206 123.465 121.223 0.061 0.000 2.331 99 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 99 L C -0.027 176.914 176.870 0.118 0.000 1.022 99 L CA -0.664 54.260 54.840 0.139 0.000 0.812 99 L CB 2.074 44.249 42.059 0.193 0.000 1.257 99 L HN 1.009 nan 8.230 nan 0.000 0.435 100 S N 0.899 116.685 115.700 0.142 0.000 2.569 100 S HA 0.853 5.323 4.470 -0.000 0.000 0.280 100 S C -0.838 173.847 174.600 0.141 0.000 1.111 100 S CA -0.804 57.459 58.200 0.105 0.000 0.887 100 S CB 2.173 65.399 63.200 0.045 0.000 1.095 100 S HN 0.724 nan 8.310 nan 0.000 0.476 101 A N 1.877 124.761 122.820 0.106 0.000 2.273 101 A HA 0.745 5.065 4.320 -0.000 0.000 0.315 101 A C -0.213 177.437 177.584 0.110 0.000 1.256 101 A CA -0.625 51.479 52.037 0.113 0.000 0.851 101 A CB 0.401 19.444 19.000 0.070 0.000 1.172 101 A HN 0.849 nan 8.150 nan 0.000 0.508 102 E N 0.809 121.119 120.200 0.183 0.000 2.336 102 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 102 E C 0.537 177.278 176.600 0.235 0.000 0.906 102 E CA -0.257 56.229 56.400 0.143 0.000 0.781 102 E CB 1.619 31.326 29.700 0.012 0.000 1.261 102 E HN 0.665 nan 8.360 nan 0.000 0.436 103 T N -1.943 112.702 114.554 0.152 0.000 3.085 103 T HA 0.257 4.607 4.350 -0.000 0.000 0.263 103 T C 0.568 175.382 174.700 0.189 0.000 1.127 103 T CA 0.376 62.580 62.100 0.174 0.000 1.103 103 T CB 0.111 69.028 68.868 0.082 0.000 0.921 103 T HN 0.423 nan 8.240 nan 0.000 0.510 104 A N 0.923 123.760 122.820 0.028 0.000 2.569 104 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 104 A C -0.985 176.259 177.584 -0.567 0.000 1.136 104 A CA -0.957 50.852 52.037 -0.381 0.000 0.710 104 A CB 0.912 19.794 19.000 -0.196 0.000 1.303 104 A HN 0.135 nan 8.150 nan 0.000 0.413 105 N N 1.397 119.588 118.700 -0.848 0.000 2.402 105 N HA 0.094 4.834 4.740 -0.000 0.000 0.252 105 N C -0.747 174.748 175.510 -0.026 0.000 1.118 105 N CA -0.008 52.832 53.050 -0.351 0.000 0.945 105 N CB 0.117 38.402 38.487 -0.337 0.000 1.147 105 N HN 0.491 nan 8.380 nan 0.000 0.495 106 N N 1.447 120.316 118.700 0.282 0.000 2.321 106 N HA 0.039 4.779 4.740 -0.000 0.000 0.242 106 N C -0.583 175.015 175.510 0.146 0.000 1.141 106 N CA -0.112 52.995 53.050 0.095 0.000 0.864 106 N CB 0.266 38.688 38.487 -0.109 0.000 1.100 106 N HN 0.306 nan 8.380 nan 0.000 0.510 107 S N 1.941 117.762 115.700 0.201 0.000 2.544 107 S HA -0.030 4.440 4.470 -0.000 0.000 0.290 107 S C 1.375 176.028 174.600 0.088 0.000 1.276 107 S CA -0.148 58.144 58.200 0.154 0.000 1.075 107 S CB 0.354 63.617 63.200 0.105 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.571 120.318 118.700 0.079 0.000 2.197 108 N HA 0.147 4.887 4.740 -0.000 0.000 0.201 108 N C 0.965 176.497 175.510 0.038 0.000 1.148 108 N CA 0.409 53.484 53.050 0.042 0.000 0.883 108 N CB -0.331 38.167 38.487 0.019 0.000 1.012 108 N HN 0.776 nan 8.380 nan 0.000 0.507 109 G N 0.305 109.148 108.800 0.072 0.000 2.258 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.274 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.274 109 G C -0.215 174.678 174.900 -0.012 0.000 1.021 109 G CA 0.522 45.680 45.100 0.096 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.969 120.836 119.914 -0.078 0.000 2.529 110 V HA 0.137 4.257 4.120 -0.000 0.000 0.292 110 V C 0.878 176.652 176.094 -0.534 0.000 1.028 110 V CA 0.074 62.254 62.300 -0.200 0.000 1.074 110 V CB 1.413 33.166 31.823 -0.117 0.000 0.958 110 V HN 0.411 nan 8.190 nan 0.000 0.481 111 D N 5.198 125.215 120.400 -0.639 0.000 2.416 111 D HA 0.076 4.716 4.640 -0.000 0.000 0.240 111 D C 1.169 177.160 176.300 -0.514 0.000 1.250 111 D CA -0.237 53.149 54.000 -1.022 0.000 0.967 111 D CB 0.473 40.981 40.800 -0.486 0.000 1.059 111 D HN 0.605 nan 8.370 nan 0.000 0.512 112 I N 0.295 120.601 120.570 -0.439 0.000 3.111 112 I HA -0.013 4.157 4.170 -0.000 0.000 0.272 112 I C 1.020 177.124 176.117 -0.022 0.000 1.268 112 I CA 0.241 61.466 61.300 -0.126 0.000 1.467 112 I CB -0.043 37.938 38.000 -0.033 0.000 1.087 112 I HN 0.015 nan 8.210 nan 0.000 0.467 113 N N 1.378 120.102 118.700 0.039 0.000 2.392 113 N HA 0.011 4.751 4.740 -0.000 0.000 0.177 113 N C 0.984 176.516 175.510 0.037 0.000 1.066 113 N CA 0.512 53.610 53.050 0.079 0.000 0.895 113 N CB -0.040 38.542 38.487 0.159 0.000 0.988 113 N HN 0.514 nan 8.380 nan 0.000 0.457 114 N N -0.503 118.204 118.700 0.011 0.000 2.317 114 N HA 0.130 4.870 4.740 -0.000 0.000 0.199 114 N C 0.754 176.256 175.510 -0.014 0.000 1.145 114 N CA 0.291 53.345 53.050 0.007 0.000 0.882 114 N CB 1.739 40.237 38.487 0.019 0.000 1.113 114 N HN 0.093 nan 8.380 nan 0.000 0.486 115 G N -0.054 108.720 108.800 -0.042 0.000 2.921 115 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 115 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 115 G C -0.856 174.016 174.900 -0.047 0.000 1.370 115 G CA -0.291 44.783 45.100 -0.042 0.000 0.847 115 G HN 0.080 nan 8.290 nan 0.000 0.532 116 S N -1.610 114.066 115.700 -0.040 0.000 2.652 116 S HA 0.851 5.321 4.470 -0.000 0.000 0.270 116 S C 0.429 175.000 174.600 -0.049 0.000 1.243 116 S CA 0.374 58.552 58.200 -0.036 0.000 0.999 116 S CB 1.292 64.477 63.200 -0.025 0.000 0.973 116 S HN 2.585 nan 8.310 nan 0.000 0.544 117 G N -0.754 108.021 108.800 -0.042 0.000 2.392 117 G HA2 0.209 4.169 3.960 -0.000 0.000 0.677 117 G HA3 0.209 4.169 3.960 -0.000 0.000 0.677 117 G C -1.419 173.457 174.900 -0.041 0.000 1.334 117 G CA -0.533 44.540 45.100 -0.044 0.000 0.961 117 G HN 1.299 nan 8.290 nan 0.000 0.616 118 V N 0.965 120.858 119.914 -0.034 0.000 2.394 118 V HA 0.586 4.706 4.120 -0.000 0.000 0.282 118 V C 0.501 176.584 176.094 -0.018 0.000 1.031 118 V CA -0.647 61.638 62.300 -0.025 0.000 0.881 118 V CB 1.276 33.086 31.823 -0.021 0.000 0.982 118 V HN 0.979 nan 8.190 nan 0.000 0.451 119 L N 6.614 127.835 121.223 -0.004 0.000 2.290 119 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 119 L C -0.081 176.827 176.870 0.064 0.000 1.078 119 L CA 0.302 55.158 54.840 0.027 0.000 0.815 119 L CB 0.477 42.574 42.059 0.063 0.000 1.162 119 L HN 0.580 nan 8.230 nan 0.000 0.435 120 K N 4.719 125.172 120.400 0.089 0.000 2.376 120 K HA 0.684 5.004 4.320 -0.000 0.000 0.257 120 K C -1.646 175.082 176.600 0.213 0.000 0.939 120 K CA -0.756 55.619 56.287 0.147 0.000 0.809 120 K CB 2.540 35.101 32.500 0.102 0.000 1.121 120 K HN 0.444 nan 8.250 nan 0.000 0.425 121 V N 3.513 123.584 119.914 0.263 0.000 2.612 121 V HA 0.213 4.333 4.120 -0.000 0.000 0.301 121 V C -1.012 175.178 176.094 0.159 0.000 1.059 121 V CA -0.808 61.620 62.300 0.213 0.000 0.886 121 V CB 1.464 33.398 31.823 0.186 0.000 1.007 121 V HN 1.053 nan 8.190 nan 0.000 0.426 122 C N 7.101 126.364 119.300 -0.063 0.000 2.585 122 C HA 0.529 4.989 4.460 -0.000 0.000 0.406 122 C C 1.139 176.110 174.990 -0.031 0.000 1.312 122 C CA 0.216 59.024 59.018 -0.351 0.000 1.924 122 C CB -0.523 26.919 27.740 -0.497 0.000 2.578 122 C HN 0.979 nan 8.230 nan 0.000 0.580 123 F N 1.700 121.584 119.950 -0.110 0.000 2.789 123 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 123 F C -0.033 175.742 175.800 -0.041 0.000 1.079 123 F CA -0.360 57.602 58.000 -0.065 0.000 1.205 123 F CB -0.016 38.941 39.000 -0.073 0.000 1.046 123 F HN 0.351 nan 8.300 nan 0.000 0.586 124 D N 0.857 120.946 120.400 -0.519 0.000 2.756 124 D HA 0.537 5.177 4.640 -0.000 0.000 0.226 124 D C -1.186 174.949 176.300 -0.275 0.000 1.186 124 D CA -0.238 53.575 54.000 -0.311 0.000 0.845 124 D CB 3.027 43.634 40.800 -0.322 0.000 1.610 124 D HN 0.092 nan 8.370 nan 0.000 0.465 125 I N 1.693 122.140 120.570 -0.205 0.000 2.411 125 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 125 I C -0.674 175.307 176.117 -0.227 0.000 1.012 125 I CA -0.870 60.248 61.300 -0.304 0.000 1.119 125 I CB 1.883 39.688 38.000 -0.325 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.887 124.665 119.914 -0.227 0.000 2.378 126 V HA 0.365 4.485 4.120 -0.000 0.000 0.288 126 V C 0.176 176.181 176.094 -0.148 0.000 1.016 126 V CA -0.433 61.778 62.300 -0.149 0.000 0.840 126 V CB 1.623 33.382 31.823 -0.107 0.000 0.994 126 V HN 0.688 nan 8.190 nan 0.000 0.431 127 T N 3.967 118.449 114.554 -0.120 0.000 2.837 127 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 127 T C 0.360 175.020 174.700 -0.066 0.000 0.984 127 T CA -0.344 61.699 62.100 -0.096 0.000 1.049 127 T CB 1.346 70.163 68.868 -0.086 0.000 0.947 127 T HN 0.894 nan 8.240 nan 0.000 0.472 128 T N -0.521 114.001 114.554 -0.052 0.000 2.940 128 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 128 T C 0.359 175.043 174.700 -0.027 0.000 1.045 128 T CA -0.844 61.233 62.100 -0.038 0.000 1.018 128 T CB 1.625 70.474 68.868 -0.032 0.000 1.151 128 T HN 0.571 nan 8.240 nan 0.000 0.529 129 S N -0.260 115.426 115.700 -0.023 0.000 2.667 129 S HA 0.649 5.119 4.470 -0.000 0.000 0.292 129 S C 1.640 176.232 174.600 -0.013 0.000 1.108 129 S CA -0.292 57.898 58.200 -0.017 0.000 0.992 129 S CB 0.406 63.597 63.200 -0.016 0.000 1.269 129 S HN 1.146 nan 8.310 nan 0.000 0.528 130 G N -0.211 108.583 108.800 -0.010 0.000 2.534 130 G HA2 0.078 4.038 3.960 -0.000 0.000 0.217 130 G HA3 0.078 4.038 3.960 -0.000 0.000 0.217 130 G C 1.162 176.057 174.900 -0.008 0.000 1.128 130 G CA 1.110 46.205 45.100 -0.008 0.000 0.784 130 G HN 0.956 nan 8.290 nan 0.000 0.542 131 T N -4.023 110.524 114.554 -0.010 0.000 2.969 131 T HA 0.527 4.877 4.350 -0.000 0.000 0.250 131 T C 0.939 175.630 174.700 -0.014 0.000 1.021 131 T CA 0.934 63.027 62.100 -0.011 0.000 1.003 131 T CB 1.136 69.998 68.868 -0.010 0.000 1.040 131 T HN 0.625 nan 8.240 nan 0.000 0.492 132 G N 0.578 109.367 108.800 -0.018 0.000 2.489 132 G HA2 0.481 4.441 3.960 -0.000 0.000 0.305 132 G HA3 0.481 4.441 3.960 -0.000 0.000 0.305 132 G C -1.752 173.130 174.900 -0.029 0.000 1.311 132 G CA -0.445 44.641 45.100 -0.023 0.000 0.813 132 G HN 0.223 nan 8.290 nan 0.000 0.480 133 V N 1.277 121.170 119.914 -0.036 0.000 2.508 133 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 133 V C 1.692 177.763 176.094 -0.039 0.000 1.041 133 V CA 0.901 63.175 62.300 -0.044 0.000 1.016 133 V CB 0.837 32.627 31.823 -0.055 0.000 0.984 133 V HN 1.117 nan 8.190 nan 0.000 0.478 134 T N -0.009 114.521 114.554 -0.040 0.000 3.034 134 T HA 0.185 4.535 4.350 -0.000 0.000 0.248 134 T C 0.624 175.301 174.700 -0.038 0.000 1.040 134 T CA 0.535 62.615 62.100 -0.035 0.000 1.107 134 T CB 0.304 69.154 68.868 -0.030 0.000 0.932 134 T HN 0.842 nan 8.240 nan 0.000 0.474 135 S N -0.235 115.436 115.700 -0.047 0.000 2.565 135 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 135 S C -1.360 173.203 174.600 -0.062 0.000 1.153 135 S CA -0.807 57.364 58.200 -0.049 0.000 0.835 135 S CB 1.897 65.070 63.200 -0.044 0.000 1.122 135 S HN 0.219 nan 8.310 nan 0.000 0.462 136 T N 1.537 116.058 114.554 -0.056 0.000 2.886 136 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 136 T C -1.265 173.406 174.700 -0.049 0.000 1.012 136 T CA -0.751 61.313 62.100 -0.060 0.000 0.982 136 T CB 1.679 70.517 68.868 -0.049 0.000 1.018 136 T HN 0.770 nan 8.240 nan 0.000 0.451 137 K N 3.519 123.884 120.400 -0.059 0.000 2.507 137 K HA 0.504 4.824 4.320 -0.000 0.000 0.252 137 K C -2.820 173.760 176.600 -0.034 0.000 0.943 137 K CA -2.204 54.057 56.287 -0.043 0.000 0.808 137 K CB 1.827 34.298 32.500 -0.048 0.000 1.142 137 K HN 0.256 nan 8.250 nan 0.000 0.426 138 P HA 0.146 nan 4.420 nan 0.000 0.276 138 P C -0.240 177.067 177.300 0.010 0.000 1.244 138 P CA -0.546 62.563 63.100 0.015 0.000 0.801 138 P CB 0.751 32.469 31.700 0.029 0.000 1.006 139 I N 1.528 122.114 120.570 0.027 0.000 2.575 139 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 139 I C 0.868 177.002 176.117 0.029 0.000 1.085 139 I CA -0.524 60.794 61.300 0.030 0.000 1.403 139 I CB 0.836 38.861 38.000 0.041 0.000 1.409 139 I HN 0.087 nan 8.210 nan 0.000 0.557 140 V N 6.767 126.693 119.914 0.020 0.000 2.763 140 V HA -0.044 4.076 4.120 -0.000 0.000 0.306 140 V C 0.559 176.658 176.094 0.008 0.000 1.059 140 V CA -0.215 62.091 62.300 0.010 0.000 1.138 140 V CB 0.416 32.244 31.823 0.008 0.000 0.940 140 V HN 0.683 nan 8.190 nan 0.000 0.489 141 Q N 2.794 122.592 119.800 -0.005 0.000 2.390 141 Q HA 0.312 4.652 4.340 -0.000 0.000 0.249 141 Q C -0.321 175.671 176.000 -0.012 0.000 0.996 141 Q CA -0.225 55.571 55.803 -0.012 0.000 0.899 141 Q CB 1.078 29.799 28.738 -0.030 0.000 1.216 141 Q HN 0.767 nan 8.270 nan 0.000 0.465 142 T N 1.571 116.120 114.554 -0.008 0.000 2.806 142 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 142 T C 0.016 174.708 174.700 -0.013 0.000 0.966 142 T CA -0.393 61.703 62.100 -0.007 0.000 1.060 142 T CB 0.934 69.802 68.868 -0.000 0.000 0.927 142 T HN 0.291 nan 8.240 nan 0.000 0.485 143 S N 2.754 118.446 115.700 -0.013 0.000 2.448 143 S HA 0.355 4.825 4.470 -0.000 0.000 0.320 143 S C 0.180 174.773 174.600 -0.012 0.000 1.071 143 S CA -0.745 57.446 58.200 -0.015 0.000 1.113 143 S CB 0.697 63.888 63.200 -0.016 0.000 0.972 143 S HN 0.665 nan 8.310 nan 0.000 0.465 144 T N 5.345 119.892 114.554 -0.013 0.000 2.762 144 T HA 0.464 4.814 4.350 -0.000 0.000 0.303 144 T C -0.105 174.590 174.700 -0.009 0.000 0.977 144 T CA -0.259 61.835 62.100 -0.009 0.000 0.961 144 T CB -0.210 68.653 68.868 -0.008 0.000 0.944 144 T HN 0.359 nan 8.240 nan 0.000 0.481 145 L N 2.079 123.298 121.223 -0.007 0.000 2.303 145 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 145 L C 0.995 177.862 176.870 -0.004 0.000 1.011 145 L CA -0.994 53.842 54.840 -0.006 0.000 0.818 145 L CB 1.645 43.700 42.059 -0.007 0.000 1.326 145 L HN 0.377 nan 8.230 nan 0.000 0.435 146 D N -0.323 120.075 120.400 -0.004 0.000 2.799 146 D HA 0.030 4.670 4.640 -0.000 0.000 0.267 146 D C 0.190 176.487 176.300 -0.004 0.000 1.468 146 D CA 0.518 54.516 54.000 -0.002 0.000 1.077 146 D CB 0.662 41.461 40.800 -0.001 0.000 1.065 146 D HN 0.309 nan 8.370 nan 0.000 0.359 147 S N -0.166 115.532 115.700 -0.004 0.000 2.449 147 S HA 0.614 5.084 4.470 -0.000 0.000 0.310 147 S C -0.536 174.060 174.600 -0.006 0.000 1.096 147 S CA -0.666 57.531 58.200 -0.005 0.000 1.095 147 S CB 0.204 63.401 63.200 -0.005 0.000 1.007 147 S HN 0.182 nan 8.310 nan 0.000 0.474 148 I N 3.497 124.063 120.570 -0.008 0.000 2.404 148 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 148 I C -0.039 176.072 176.117 -0.010 0.000 0.992 148 I CA -0.546 60.749 61.300 -0.009 0.000 1.149 148 I CB 2.100 40.095 38.000 -0.009 0.000 1.315 148 I HN 0.548 nan 8.210 nan 0.000 0.446 149 S N 6.037 121.731 115.700 -0.010 0.000 2.530 149 S HA 0.653 5.123 4.470 -0.000 0.000 0.322 149 S C -1.039 173.555 174.600 -0.011 0.000 1.085 149 S CA -0.478 57.716 58.200 -0.011 0.000 1.096 149 S CB 1.175 64.370 63.200 -0.010 0.000 0.988 149 S HN 0.430 nan 8.310 nan 0.000 0.466 150 V N 5.219 125.126 119.914 -0.012 0.000 2.962 150 V HA 0.553 4.673 4.120 -0.000 0.000 0.313 150 V C -0.105 175.982 176.094 -0.012 0.000 1.099 150 V CA -0.699 61.594 62.300 -0.012 0.000 0.971 150 V CB 2.293 34.109 31.823 -0.012 0.000 1.028 150 V HN 0.975 nan 8.190 nan 0.000 0.430 151 N N 1.804 120.497 118.700 -0.011 0.000 2.245 151 N HA 0.163 4.903 4.740 -0.000 0.000 0.185 151 N C -0.242 175.261 175.510 -0.012 0.000 1.036 151 N CA 0.869 53.912 53.050 -0.012 0.000 0.857 151 N CB 0.216 38.697 38.487 -0.010 0.000 1.015 151 N HN 0.729 nan 8.380 nan 0.000 0.436 152 D N -0.140 120.253 120.400 -0.011 0.000 2.732 152 D HA 0.324 4.964 4.640 -0.000 0.000 0.229 152 D C -0.763 175.531 176.300 -0.010 0.000 1.152 152 D CA -0.306 53.688 54.000 -0.011 0.000 0.854 152 D CB 2.952 43.746 40.800 -0.010 0.000 1.590 152 D HN -0.048 nan 8.370 nan 0.000 0.468 153 M N 0.808 120.402 119.600 -0.010 0.000 2.386 153 M HA 0.324 4.804 4.480 -0.000 0.000 0.293 153 M C -1.731 174.563 176.300 -0.009 0.000 1.120 153 M CA -0.229 55.066 55.300 -0.010 0.000 0.909 153 M CB 2.357 34.951 32.600 -0.010 0.000 1.661 153 M HN 0.149 nan 8.290 nan 0.000 0.452 154 T N 3.531 118.080 114.554 -0.009 0.000 2.792 154 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 154 T C -1.034 173.661 174.700 -0.008 0.000 0.990 154 T CA -0.526 61.569 62.100 -0.008 0.000 0.960 154 T CB 1.509 70.372 68.868 -0.008 0.000 0.939 154 T HN 0.457 nan 8.240 nan 0.000 0.439 155 V N 3.419 123.328 119.914 -0.007 0.000 2.384 155 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 155 V C 1.227 177.317 176.094 -0.007 0.000 1.020 155 V CA -0.484 61.811 62.300 -0.007 0.000 0.850 155 V CB 1.522 33.341 31.823 -0.006 0.000 0.987 155 V HN 1.087 nan 8.190 nan 0.000 0.436 156 S N 3.036 118.731 115.700 -0.007 0.000 2.470 156 S HA 0.131 4.601 4.470 -0.000 0.000 0.222 156 S C 1.256 175.852 174.600 -0.006 0.000 1.024 156 S CA 0.510 58.706 58.200 -0.007 0.000 0.931 156 S CB 0.294 63.488 63.200 -0.009 0.000 0.791 156 S HN 0.815 nan 8.310 nan 0.000 0.513 157 G N 0.984 109.781 108.800 -0.005 0.000 3.226 157 G HA2 0.611 4.571 3.960 -0.000 0.000 0.190 157 G HA3 0.611 4.571 3.960 -0.000 0.000 0.190 157 G C -0.374 174.525 174.900 -0.003 0.000 1.988 157 G CA -0.141 44.956 45.100 -0.004 0.000 0.859 157 G HN 0.465 nan 8.290 nan 0.000 0.631 158 S N -1.196 114.502 115.700 -0.002 0.000 2.588 158 S HA 0.568 5.038 4.470 -0.000 0.000 0.275 158 S C -1.117 173.482 174.600 -0.002 0.000 1.130 158 S CA -0.406 57.794 58.200 -0.001 0.000 0.855 158 S CB 1.841 65.041 63.200 0.000 0.000 1.116 158 S HN 0.373 nan 8.310 nan 0.000 0.472 159 I N 1.911 122.480 120.570 -0.001 0.000 2.354 159 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 159 I C -0.679 175.437 176.117 -0.001 0.000 0.989 159 I CA -0.458 60.841 61.300 -0.002 0.000 1.188 159 I CB 1.347 39.345 38.000 -0.003 0.000 1.342 159 I HN 0.551 nan 8.210 nan 0.000 0.457 160 D N 6.762 127.162 120.400 -0.000 0.000 2.317 160 D HA 0.424 5.064 4.640 -0.000 0.000 0.234 160 D C -0.526 175.773 176.300 -0.001 0.000 1.112 160 D CA -0.361 53.640 54.000 0.001 0.000 0.840 160 D CB 1.136 41.938 40.800 0.003 0.000 1.078 160 D HN 0.310 nan 8.370 nan 0.000 0.486 161 V N 1.729 121.642 119.914 -0.002 0.000 2.881 161 V HA 0.776 4.896 4.120 -0.000 0.000 0.316 161 V C -2.374 173.717 176.094 -0.005 0.000 1.070 161 V CA -2.118 60.179 62.300 -0.005 0.000 0.976 161 V CB 1.068 32.886 31.823 -0.008 0.000 1.038 161 V HN 0.421 nan 8.190 nan 0.000 0.446 162 P HA 0.385 nan 4.420 nan 0.000 0.269 162 P C -0.958 176.336 177.300 -0.010 0.000 1.209 162 P CA -0.004 63.092 63.100 -0.008 0.000 0.776 162 P CB 0.766 32.458 31.700 -0.014 0.000 0.876 163 V N 3.459 123.375 119.914 0.003 0.000 2.588 163 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 163 V C -0.168 175.948 176.094 0.038 0.000 1.042 163 V CA -0.533 61.776 62.300 0.015 0.000 0.877 163 V CB 1.655 33.493 31.823 0.025 0.000 0.996 163 V HN 0.473 nan 8.190 nan 0.000 0.425 164 Q N 2.020 121.855 119.800 0.059 0.000 2.365 164 Q HA 0.709 5.049 4.340 -0.000 0.000 0.269 164 Q C -0.613 175.586 176.000 0.333 0.000 1.061 164 Q CA -0.632 55.264 55.803 0.155 0.000 0.816 164 Q CB 2.949 31.740 28.738 0.089 0.000 1.325 164 Q HN 0.943 nan 8.270 nan 0.000 0.446 165 T N -0.677 114.062 114.554 0.309 0.000 2.908 165 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 165 T C -1.049 173.678 174.700 0.046 0.000 1.034 165 T CA -0.826 61.398 62.100 0.207 0.000 1.010 165 T CB 1.534 70.459 68.868 0.095 0.000 1.068 165 T HN 0.391 nan 8.240 nan 0.000 0.481 166 L N 1.085 122.173 121.223 -0.225 0.000 2.526 166 L HA 0.664 5.004 4.340 -0.000 0.000 0.263 166 L C -0.948 175.786 176.870 -0.227 0.000 0.943 166 L CA -0.136 54.482 54.840 -0.370 0.000 0.859 166 L CB 2.470 43.944 42.059 -0.976 0.000 1.313 166 L HN 0.936 nan 8.230 nan 0.000 0.406 167 T N 4.034 118.518 114.554 -0.115 0.000 2.771 167 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 167 T C -0.794 173.889 174.700 -0.029 0.000 0.982 167 T CA -0.367 61.707 62.100 -0.044 0.000 0.978 167 T CB 1.396 70.258 68.868 -0.011 0.000 0.930 167 T HN 0.364 nan 8.240 nan 0.000 0.447 168 V N 3.765 123.684 119.914 0.008 0.000 2.409 168 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 168 V C 0.025 176.166 176.094 0.078 0.000 1.020 168 V CA -0.889 61.435 62.300 0.041 0.000 0.848 168 V CB 1.697 33.551 31.823 0.052 0.000 0.990 168 V HN 0.749 nan 8.190 nan 0.000 0.430 169 E N 3.484 123.726 120.200 0.071 0.000 1.861 169 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 169 E C 1.051 177.705 176.600 0.089 0.000 1.137 169 E CA -0.081 56.364 56.400 0.074 0.000 0.944 169 E CB 1.353 31.084 29.700 0.052 0.000 1.092 169 E HN 0.783 nan 8.360 nan 0.000 0.420 170 A N 2.407 125.292 122.820 0.107 0.000 2.067 170 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 170 A C 1.126 178.771 177.584 0.102 0.000 1.158 170 A CA 1.119 53.229 52.037 0.123 0.000 0.661 170 A CB -0.132 18.954 19.000 0.144 0.000 0.801 170 A HN 0.656 nan 8.150 nan 0.000 0.452 171 G N -1.870 106.967 108.800 0.063 0.000 2.484 171 G HA2 0.100 4.060 3.960 -0.000 0.000 0.685 171 G HA3 0.100 4.060 3.960 -0.000 0.000 0.685 171 G C -0.107 174.774 174.900 -0.032 0.000 1.294 171 G CA -0.236 44.880 45.100 0.027 0.000 0.879 171 G HN 0.741 nan 8.290 nan 0.000 0.646 172 N N -0.829 117.829 118.700 -0.069 0.000 2.753 172 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 172 N C 1.637 177.064 175.510 -0.139 0.000 1.097 172 N CA 2.641 55.606 53.050 -0.142 0.000 0.786 172 N CB -1.059 37.281 38.487 -0.244 0.000 1.137 172 N HN 2.676 nan 8.380 nan 0.000 0.566 173 G N -0.545 108.212 108.800 -0.072 0.000 2.195 173 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 173 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 173 G C -0.070 174.826 174.900 -0.007 0.000 0.984 173 G CA 0.302 45.377 45.100 -0.042 0.000 0.633 173 G HN 0.405 nan 8.290 nan 0.000 0.525 174 L N 1.368 122.583 121.223 -0.013 0.000 2.367 174 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 174 L C 0.268 177.215 176.870 0.129 0.000 1.129 174 L CA 0.010 54.882 54.840 0.054 0.000 0.839 174 L CB 1.250 43.337 42.059 0.047 0.000 1.133 174 L HN 0.369 nan 8.230 nan 0.000 0.453 175 Q N 4.877 124.799 119.800 0.204 0.000 2.353 175 Q HA 0.590 4.930 4.340 -0.000 0.000 0.268 175 Q C -1.890 174.292 176.000 0.304 0.000 1.045 175 Q CA -0.751 55.188 55.803 0.226 0.000 0.811 175 Q CB 1.574 30.448 28.738 0.227 0.000 1.305 175 Q HN 0.723 nan 8.270 nan 0.000 0.447 176 L N 2.691 124.052 121.223 0.230 0.000 2.341 176 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 176 L C -0.520 176.424 176.870 0.123 0.000 1.005 176 L CA -0.875 54.071 54.840 0.177 0.000 0.818 176 L CB 1.926 44.063 42.059 0.130 0.000 1.259 176 L HN 0.540 nan 8.230 nan 0.000 0.418 177 Q N 4.007 123.882 119.800 0.125 0.000 2.381 177 Q HA 0.457 4.797 4.340 -0.000 0.000 0.263 177 Q C -1.612 174.401 176.000 0.022 0.000 1.030 177 Q CA -0.733 55.129 55.803 0.097 0.000 0.772 177 Q CB 1.649 30.517 28.738 0.217 0.000 1.232 177 Q HN 0.517 nan 8.270 nan 0.000 0.476 178 L N 2.610 123.807 121.223 -0.043 0.000 2.295 178 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 178 L C 0.170 177.099 176.870 0.098 0.000 1.035 178 L CA -0.167 54.669 54.840 -0.007 0.000 0.806 178 L CB 1.921 43.932 42.059 -0.079 0.000 1.214 178 L HN 0.385 nan 8.230 nan 0.000 0.426 179 T N 2.677 117.318 114.554 0.144 0.000 2.809 179 T HA 0.374 4.724 4.350 -0.000 0.000 0.284 179 T C -0.526 174.255 174.700 0.136 0.000 0.992 179 T CA -0.724 61.474 62.100 0.163 0.000 0.957 179 T CB 1.155 70.067 68.868 0.072 0.000 0.942 179 T HN 0.420 nan 8.240 nan 0.000 0.439 180 K N 3.318 123.808 120.400 0.149 0.000 2.274 180 K HA 0.481 4.801 4.320 -0.000 0.000 0.262 180 K C -0.810 175.751 176.600 -0.065 0.000 0.961 180 K CA -0.752 55.495 56.287 -0.065 0.000 0.833 180 K CB 0.746 33.015 32.500 -0.384 0.000 1.102 180 K HN 0.416 nan 8.250 nan 0.000 0.436 181 K N 2.905 123.266 120.400 -0.065 0.000 2.316 181 K HA 0.170 4.490 4.320 -0.000 0.000 0.251 181 K C -0.209 176.367 176.600 -0.040 0.000 0.934 181 K CA -0.858 55.406 56.287 -0.039 0.000 0.802 181 K CB 1.437 33.926 32.500 -0.018 0.000 1.171 181 K HN 0.804 nan 8.250 nan 0.000 0.426 182 N N 1.720 120.399 118.700 -0.034 0.000 2.778 182 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 182 N C -0.170 175.311 175.510 -0.048 0.000 1.069 182 N CA 1.431 54.462 53.050 -0.032 0.000 0.831 182 N CB -0.998 37.479 38.487 -0.017 0.000 1.142 182 N HN 0.945 nan 8.380 nan 0.000 0.573 183 N N -1.848 116.804 118.700 -0.080 0.000 2.828 183 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 183 N C 0.055 175.515 175.510 -0.083 0.000 1.044 183 N CA 1.891 54.876 53.050 -0.108 0.000 0.851 183 N CB -1.207 37.232 38.487 -0.081 0.000 1.136 183 N HN 0.763 nan 8.380 nan 0.000 0.572 184 D N -1.353 119.017 120.400 -0.050 0.000 2.954 184 D HA 0.185 4.825 4.640 -0.000 0.000 0.266 184 D C -0.110 176.222 176.300 0.055 0.000 1.277 184 D CA -0.002 54.007 54.000 0.015 0.000 1.130 184 D CB -0.083 40.732 40.800 0.025 0.000 1.440 184 D HN 0.130 nan 8.370 nan 0.000 0.427 185 L N 2.532 123.789 121.223 0.056 0.000 2.313 185 L HA 0.462 4.802 4.340 -0.000 0.000 0.282 185 L C -1.034 175.730 176.870 -0.177 0.000 1.092 185 L CA -0.167 54.669 54.840 -0.008 0.000 0.831 185 L CB 1.131 43.213 42.059 0.039 0.000 1.159 185 L HN -0.089 nan 8.230 nan 0.000 0.442 186 V N 6.927 126.609 119.914 -0.387 0.000 2.495 186 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 186 V C 0.057 175.926 176.094 -0.374 0.000 1.031 186 V CA -0.548 61.480 62.300 -0.453 0.000 0.871 186 V CB 1.703 32.995 31.823 -0.885 0.000 0.988 186 V HN 0.590 nan 8.190 nan 0.000 0.432 187 I N 4.550 125.007 120.570 -0.188 0.000 2.362 187 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 187 I C -0.599 175.456 176.117 -0.104 0.000 0.994 187 I CA -0.753 60.464 61.300 -0.139 0.000 1.158 187 I CB 2.017 39.958 38.000 -0.098 0.000 1.315 187 I HN 0.283 nan 8.210 nan 0.000 0.451 188 V N 7.169 127.001 119.914 -0.137 0.000 2.394 188 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 188 V C 0.091 175.965 176.094 -0.367 0.000 1.031 188 V CA -0.613 61.561 62.300 -0.210 0.000 0.881 188 V CB 1.432 33.114 31.823 -0.234 0.000 0.982 188 V HN 0.660 nan 8.190 nan 0.000 0.451 189 R N 4.011 124.339 120.500 -0.287 0.000 2.343 189 R HA 0.547 4.887 4.340 -0.000 0.000 0.320 189 R C -1.277 174.781 176.300 -0.404 0.000 0.956 189 R CA -0.391 55.519 56.100 -0.317 0.000 0.836 189 R CB 1.356 31.624 30.300 -0.054 0.000 1.151 189 R HN 0.497 nan 8.270 nan 0.000 0.450 190 F N 3.016 122.784 119.950 -0.304 0.000 2.384 190 F HA 0.422 4.949 4.527 -0.000 0.000 0.338 190 F C 0.203 175.647 175.800 -0.593 0.000 1.103 190 F CA -0.021 57.853 58.000 -0.209 0.000 1.157 190 F CB 0.493 39.506 39.000 0.022 0.000 1.167 190 F HN 0.321 nan 8.300 nan 0.000 0.529 191 F N -0.264 119.873 119.950 0.312 0.000 2.726 191 F HA 0.762 5.289 4.527 -0.000 0.000 0.324 191 F C 0.629 176.521 175.800 0.153 0.000 1.140 191 F CA -0.675 57.440 58.000 0.191 0.000 0.964 191 F CB 1.046 40.120 39.000 0.124 0.000 1.399 191 F HN 0.715 nan 8.300 nan 0.000 0.491 192 G N 0.539 109.540 108.800 0.335 0.000 2.632 192 G HA2 0.137 4.097 3.960 -0.000 0.000 0.224 192 G HA3 0.137 4.097 3.960 -0.000 0.000 0.224 192 G C -1.195 173.780 174.900 0.125 0.000 1.341 192 G CA -0.467 44.740 45.100 0.180 0.000 0.880 192 G HN 0.939 nan 8.290 nan 0.000 0.566 193 S N -1.190 114.544 115.700 0.057 0.000 2.614 193 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 193 S C -0.178 174.389 174.600 -0.055 0.000 1.161 193 S CA -0.290 57.923 58.200 0.021 0.000 0.969 193 S CB 1.998 65.209 63.200 0.018 0.000 1.059 193 S HN 1.212 nan 8.310 nan 0.000 0.482 194 V N 3.347 123.196 119.914 -0.108 0.000 2.567 194 V HA 0.843 4.963 4.120 -0.000 0.000 0.289 194 V C 0.226 176.157 176.094 -0.272 0.000 1.049 194 V CA -0.322 61.825 62.300 -0.255 0.000 0.969 194 V CB 1.415 32.957 31.823 -0.469 0.000 0.995 194 V HN 1.027 nan 8.190 nan 0.000 0.471 195 S N 1.978 117.497 115.700 -0.302 0.000 2.570 195 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 195 S C -0.518 173.898 174.600 -0.305 0.000 1.149 195 S CA -0.850 57.185 58.200 -0.274 0.000 0.837 195 S CB 1.188 64.275 63.200 -0.188 0.000 1.124 195 S HN 0.873 nan 8.310 nan 0.000 0.465 196 N N -0.562 117.968 118.700 -0.284 0.000 2.696 196 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 196 N C -1.099 174.192 175.510 -0.365 0.000 1.031 196 N CA 0.886 53.765 53.050 -0.284 0.000 0.730 196 N CB -1.380 36.975 38.487 -0.220 0.000 0.894 196 N HN 0.748 nan 8.380 nan 0.000 0.544 197 I N -0.167 120.132 120.570 -0.451 0.000 2.865 197 I HA 0.360 4.530 4.170 -0.000 0.000 0.302 197 I C -1.069 174.772 176.117 -0.460 0.000 1.140 197 I CA -0.440 60.537 61.300 -0.537 0.000 1.021 197 I CB 1.993 39.500 38.000 -0.823 0.000 1.233 197 I HN 0.106 nan 8.210 nan 0.000 0.427 198 Q N 4.372 123.933 119.800 -0.398 0.000 2.399 198 Q HA 0.464 4.804 4.340 -0.000 0.000 0.276 198 Q C -1.104 175.005 176.000 0.182 0.000 1.098 198 Q CA -1.223 54.471 55.803 -0.183 0.000 0.827 198 Q CB 2.115 30.592 28.738 -0.434 0.000 1.386 198 Q HN 0.541 nan 8.270 nan 0.000 0.443 199 K N -0.373 120.175 120.400 0.246 0.000 2.484 199 K HA 0.225 4.545 4.320 -0.000 0.000 0.280 199 K C 0.653 177.174 176.600 -0.132 0.000 1.013 199 K CA 0.719 57.081 56.287 0.125 0.000 1.029 199 K CB 0.046 32.682 32.500 0.228 0.000 0.902 199 K HN 0.840 nan 8.250 nan 0.000 0.481 200 G N 2.142 110.351 108.800 -0.986 0.000 2.199 200 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 200 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 200 G C -0.675 173.938 174.900 -0.478 0.000 0.982 200 G CA 0.010 44.443 45.100 -1.113 0.000 0.632 200 G HN 0.675 nan 8.290 nan 0.000 0.529 201 W N 1.256 122.344 121.300 -0.353 0.000 2.261 201 W HA 0.618 5.278 4.660 -0.000 0.000 0.323 201 W C 0.633 177.060 176.519 -0.153 0.000 1.243 201 W CA -0.824 56.411 57.345 -0.183 0.000 1.210 201 W CB 0.347 29.733 29.460 -0.122 0.000 1.149 201 W HN 0.256 nan 8.180 nan 0.000 0.562 202 N N 2.658 121.387 118.700 0.048 0.000 2.513 202 N HA 0.093 4.833 4.740 -0.000 0.000 0.268 202 N C 0.066 175.648 175.510 0.119 0.000 1.180 202 N CA -0.466 52.607 53.050 0.038 0.000 0.948 202 N CB 0.418 38.930 38.487 0.042 0.000 1.083 202 N HN 0.102 nan 8.380 nan 0.000 0.455 203 M N 1.860 121.515 119.600 0.091 0.000 2.249 203 M HA 0.003 4.483 4.480 -0.000 0.000 0.340 203 M C 1.341 177.719 176.300 0.129 0.000 1.166 203 M CA 0.251 55.603 55.300 0.086 0.000 1.115 203 M CB 0.320 32.970 32.600 0.083 0.000 1.606 203 M HN 0.699 nan 8.290 nan 0.000 0.448 204 S N 0.245 116.000 115.700 0.092 0.000 2.607 204 S HA 0.171 4.641 4.470 -0.000 0.000 0.224 204 S C 0.887 175.552 174.600 0.109 0.000 0.969 204 S CA 0.086 58.348 58.200 0.104 0.000 0.927 204 S CB -0.401 62.831 63.200 0.054 0.000 0.772 204 S HN 0.836 nan 8.310 nan 0.000 0.533 205 G N 0.858 109.737 108.800 0.130 0.000 2.940 205 G HA2 0.497 4.457 3.960 -0.000 0.000 0.164 205 G HA3 0.497 4.457 3.960 -0.000 0.000 0.164 205 G C -0.628 174.390 174.900 0.198 0.000 1.326 205 G CA -0.609 44.566 45.100 0.125 0.000 1.020 205 G HN 0.290 nan 8.290 nan 0.000 0.586 206 T N 1.018 115.673 114.554 0.168 0.000 2.901 206 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 206 T C -0.642 174.268 174.700 0.350 0.000 1.012 206 T CA 0.115 62.331 62.100 0.193 0.000 1.135 206 T CB 0.543 69.480 68.868 0.114 0.000 0.936 206 T HN 0.257 nan 8.240 nan 0.000 0.539 207 W N 1.989 123.313 121.300 0.039 0.000 2.215 207 W HA 0.403 5.063 4.660 -0.000 0.000 0.342 207 W C -0.104 176.446 176.519 0.052 0.000 1.237 207 W CA -1.299 56.075 57.345 0.049 0.000 1.283 207 W CB 0.034 29.522 29.460 0.047 0.000 1.131 207 W HN 0.286 nan 8.180 nan 0.000 0.606 208 V N 3.603 123.666 119.914 0.249 0.000 2.585 208 V HA -0.094 4.026 4.120 -0.000 0.000 0.296 208 V C 0.233 176.456 176.094 0.214 0.000 1.035 208 V CA -0.327 62.080 62.300 0.177 0.000 1.084 208 V CB -0.221 31.691 31.823 0.149 0.000 0.953 208 V HN 0.296 nan 8.190 nan 0.000 0.483 209 D N 3.300 123.809 120.400 0.182 0.000 2.472 209 D HA 0.028 4.668 4.640 -0.000 0.000 0.237 209 D C 1.213 177.669 176.300 0.259 0.000 1.141 209 D CA 0.096 54.220 54.000 0.207 0.000 0.875 209 D CB 0.431 41.348 40.800 0.194 0.000 1.192 209 D HN 0.475 nan 8.370 nan 0.000 0.450 210 R N 2.546 123.169 120.500 0.205 0.000 2.134 210 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 210 R C -0.902 175.505 176.300 0.178 0.000 1.143 210 R CA 1.583 57.788 56.100 0.176 0.000 0.957 210 R CB -0.784 29.593 30.300 0.129 0.000 0.867 210 R HN 0.381 nan 8.270 nan 0.000 0.441 211 P HA -0.107 nan 4.420 nan 0.000 0.225 211 P C 0.198 177.480 177.300 -0.031 0.000 1.148 211 P CA 1.253 64.397 63.100 0.073 0.000 0.779 211 P CB 0.053 31.787 31.700 0.056 0.000 0.780 212 F N -1.519 118.500 119.950 0.114 0.000 2.678 212 F HA 0.200 4.727 4.527 -0.000 0.000 0.305 212 F C 1.202 177.134 175.800 0.220 0.000 1.090 212 F CA -0.404 57.691 58.000 0.158 0.000 1.272 212 F CB 0.135 39.227 39.000 0.153 0.000 1.060 212 F HN -0.389 nan 8.300 nan 0.000 0.576 213 R N 2.747 123.423 120.500 0.293 0.000 2.442 213 R HA 0.148 4.488 4.340 -0.000 0.000 0.291 213 R C -2.348 174.062 176.300 0.182 0.000 1.069 213 R CA -1.478 54.743 56.100 0.202 0.000 1.022 213 R CB -0.172 30.217 30.300 0.148 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.073 nan 4.420 nan 0.000 0.276 214 P C -0.297 177.050 177.300 0.079 0.000 1.252 214 P CA -0.197 62.982 63.100 0.132 0.000 0.802 214 P CB 1.160 32.852 31.700 -0.013 0.000 1.035 215 A N 1.368 124.240 122.820 0.087 0.000 1.968 215 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 215 A C 1.187 178.794 177.584 0.039 0.000 1.169 215 A CA 1.516 53.588 52.037 0.058 0.000 0.638 215 A CB -0.770 18.264 19.000 0.057 0.000 0.812 215 A HN 0.742 nan 8.150 nan 0.000 0.446 216 A N -1.346 121.495 122.820 0.035 0.000 2.413 216 A HA 0.584 4.904 4.320 -0.000 0.000 0.307 216 A C -0.167 177.408 177.584 -0.015 0.000 1.087 216 A CA -0.330 51.716 52.037 0.015 0.000 0.750 216 A CB 0.840 19.854 19.000 0.025 0.000 1.296 216 A HN 0.883 nan 8.150 nan 0.000 0.423 217 V N 1.879 121.779 119.914 -0.023 0.000 2.644 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.305 217 V C -0.587 175.471 176.094 -0.059 0.000 1.053 217 V CA 0.686 62.961 62.300 -0.042 0.000 1.186 217 V CB 0.569 32.383 31.823 -0.015 0.000 0.895 217 V HN 0.777 nan 8.190 nan 0.000 0.490 218 Q N 4.923 124.656 119.800 -0.112 0.000 2.325 218 Q HA 0.436 4.776 4.340 -0.000 0.000 0.270 218 Q C -0.628 175.344 176.000 -0.047 0.000 1.020 218 Q CA -0.234 55.493 55.803 -0.126 0.000 0.785 218 Q CB 1.917 30.454 28.738 -0.336 0.000 1.259 218 Q HN 0.786 nan 8.270 nan 0.000 0.452 219 S N 3.356 119.053 115.700 -0.004 0.000 2.430 219 S HA 0.501 4.971 4.470 -0.000 0.000 0.289 219 S C 0.052 174.685 174.600 0.056 0.000 1.143 219 S CA -0.518 57.728 58.200 0.076 0.000 1.067 219 S CB 0.306 63.461 63.200 -0.076 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.742 125.062 121.223 0.163 0.000 2.298 220 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 220 L C -0.404 176.555 176.870 0.149 0.000 1.013 220 L CA -0.972 53.970 54.840 0.171 0.000 0.824 220 L CB 1.338 43.555 42.059 0.262 0.000 1.221 220 L HN 0.298 nan 8.230 nan 0.000 0.418 221 V N 2.401 122.316 119.914 0.001 0.000 2.614 221 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 221 V C 0.820 176.735 176.094 -0.299 0.000 1.049 221 V CA -0.085 62.100 62.300 -0.191 0.000 1.038 221 V CB 1.084 32.804 31.823 -0.171 0.000 0.980 221 V HN 0.910 nan 8.190 nan 0.000 0.481 222 G N 2.402 110.593 108.800 -1.015 0.000 2.714 222 G HA2 0.578 4.538 3.960 -0.000 0.000 0.292 222 G HA3 0.578 4.538 3.960 -0.000 0.000 0.292 222 G C -1.498 172.805 174.900 -0.996 0.000 1.308 222 G CA -0.473 43.862 45.100 -1.275 0.000 0.964 222 G HN 0.743 nan 8.290 nan 0.000 0.484 223 H N -0.267 118.494 119.070 -0.515 0.000 2.690 223 H HA 0.489 5.045 4.556 -0.000 0.000 0.368 223 H C -1.199 174.081 175.328 -0.079 0.000 1.150 223 H CA -0.617 55.284 56.048 -0.246 0.000 1.174 223 H CB 1.922 31.627 29.762 -0.096 0.000 1.684 223 H HN 0.188 nan 8.280 nan 0.000 0.538 224 F N 2.243 121.903 119.950 -0.483 0.000 2.404 224 F HA 0.315 4.843 4.527 -0.000 0.000 0.358 224 F C 0.954 176.518 175.800 -0.393 0.000 1.120 224 F CA -0.419 57.419 58.000 -0.269 0.000 1.144 224 F CB 0.746 39.660 39.000 -0.142 0.000 1.133 224 F HN 0.533 nan 8.300 nan 0.000 0.495 225 A N 2.840 125.719 122.820 0.099 0.000 2.566 225 A HA 0.396 4.716 4.320 -0.000 0.000 0.245 225 A C 1.375 179.035 177.584 0.126 0.000 1.056 225 A CA 0.620 52.747 52.037 0.150 0.000 0.757 225 A CB -0.765 18.330 19.000 0.159 0.000 0.979 225 A HN 1.605 nan 8.150 nan 0.000 0.508 226 G N 2.243 111.142 108.800 0.166 0.000 2.162 226 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 226 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 226 G C 0.340 175.310 174.900 0.117 0.000 0.976 226 G CA 0.827 46.005 45.100 0.130 0.000 0.655 226 G HN 0.981 nan 8.290 nan 0.000 0.533 227 R N -0.986 119.589 120.500 0.126 0.000 2.939 227 R HA 0.518 4.858 4.340 -0.000 0.000 0.254 227 R C -0.248 176.180 176.300 0.213 0.000 1.123 227 R CA -0.828 55.336 56.100 0.107 0.000 1.020 227 R CB 0.730 31.064 30.300 0.056 0.000 1.206 227 R HN -0.041 nan 8.270 nan 0.000 0.491 228 D N 0.673 121.182 120.400 0.181 0.000 2.339 228 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 228 D C 0.175 176.611 176.300 0.228 0.000 1.050 228 D CA 0.657 54.784 54.000 0.212 0.000 0.856 228 D CB 0.421 41.296 40.800 0.124 0.000 0.922 228 D HN 0.509 nan 8.370 nan 0.000 0.518 229 T N -1.410 113.272 114.554 0.213 0.000 2.934 229 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 229 T C 0.344 175.232 174.700 0.313 0.000 1.005 229 T CA -0.698 61.566 62.100 0.273 0.000 1.041 229 T CB 2.175 71.214 68.868 0.285 0.000 1.042 229 T HN -0.034 nan 8.240 nan 0.000 0.505 230 S N 0.705 116.570 115.700 0.274 0.000 2.697 230 S HA 0.912 5.382 4.470 -0.000 0.000 0.289 230 S C -1.022 173.609 174.600 0.053 0.000 1.149 230 S CA -1.076 57.142 58.200 0.030 0.000 0.850 230 S CB 1.380 64.576 63.200 -0.007 0.000 1.151 230 S HN 1.149 nan 8.310 nan 0.000 0.491 231 F N -1.703 118.047 119.950 -0.334 0.000 2.715 231 F HA 0.824 5.351 4.527 -0.000 0.000 0.318 231 F C -0.805 174.801 175.800 -0.325 0.000 1.141 231 F CA -0.968 56.792 58.000 -0.400 0.000 0.950 231 F CB 1.215 39.780 39.000 -0.726 0.000 1.374 231 F HN 1.034 nan 8.300 nan 0.000 0.477 232 H N 0.452 119.316 119.070 -0.342 0.000 3.012 232 H HA 0.737 5.293 4.556 -0.000 0.000 0.367 232 H C -1.914 173.347 175.328 -0.112 0.000 1.211 232 H CA -1.044 54.841 56.048 -0.271 0.000 1.139 232 H CB 2.202 31.858 29.762 -0.176 0.000 1.838 232 H HN 1.018 nan 8.280 nan 0.000 0.550 233 I N -0.289 120.301 120.570 0.032 0.000 2.740 233 I HA 0.493 4.663 4.170 -0.000 0.000 0.303 233 I C -1.176 175.069 176.117 0.214 0.000 1.044 233 I CA -0.827 60.516 61.300 0.073 0.000 1.064 233 I CB 2.256 40.383 38.000 0.212 0.000 1.249 233 I HN 0.291 nan 8.210 nan 0.000 0.433 234 D N 5.107 125.627 120.400 0.201 0.000 2.303 234 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 234 D C -0.464 175.870 176.300 0.056 0.000 1.068 234 D CA 0.068 54.173 54.000 0.174 0.000 0.830 234 D CB 2.059 43.008 40.800 0.248 0.000 1.109 234 D HN 0.492 nan 8.370 nan 0.000 0.496 235 I N 3.054 123.610 120.570 -0.023 0.000 2.301 235 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 235 I C 0.420 176.464 176.117 -0.122 0.000 1.046 235 I CA -0.595 60.645 61.300 -0.100 0.000 1.282 235 I CB 0.358 38.246 38.000 -0.188 0.000 1.409 235 I HN 0.045 nan 8.210 nan 0.000 0.484 236 N N 8.246 126.871 118.700 -0.124 0.000 2.513 236 N HA 0.198 4.938 4.740 -0.000 0.000 0.274 236 N C -1.752 173.705 175.510 -0.089 0.000 1.189 236 N CA -1.477 51.508 53.050 -0.108 0.000 0.975 236 N CB 0.990 39.390 38.487 -0.145 0.000 1.157 236 N HN 0.240 nan 8.380 nan 0.000 0.465 237 P HA -0.136 nan 4.420 nan 0.000 0.218 237 P C 0.781 178.093 177.300 0.020 0.000 1.146 237 P CA 1.225 64.323 63.100 -0.003 0.000 0.813 237 P CB 0.143 31.849 31.700 0.011 0.000 0.778 238 N N -1.205 117.491 118.700 -0.007 0.000 2.515 238 N HA 0.005 4.745 4.740 -0.000 0.000 0.185 238 N C 1.354 176.919 175.510 0.091 0.000 1.109 238 N CA 1.297 54.383 53.050 0.061 0.000 0.903 238 N CB -0.973 37.563 38.487 0.081 0.000 0.969 238 N HN 0.224 nan 8.380 nan 0.000 0.450 239 G N -0.663 108.108 108.800 -0.047 0.000 2.232 239 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 239 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 239 G C 0.124 174.817 174.900 -0.346 0.000 0.996 239 G CA 0.280 45.378 45.100 -0.004 0.000 0.626 239 G HN 0.868 nan 8.290 nan 0.000 0.509 240 S N 0.087 115.183 115.700 -1.007 0.000 2.584 240 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 240 S C 0.136 174.394 174.600 -0.569 0.000 1.346 240 S CA -0.116 57.226 58.200 -1.430 0.000 1.018 240 S CB 1.444 63.662 63.200 -1.637 0.000 0.899 240 S HN 0.708 nan 8.310 nan 0.000 0.542 241 I N 1.686 122.027 120.570 -0.382 0.000 2.418 241 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 241 I C -0.357 175.717 176.117 -0.072 0.000 1.008 241 I CA -0.473 60.754 61.300 -0.123 0.000 1.104 241 I CB 2.132 40.134 38.000 0.003 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 4.992 119.521 114.554 -0.042 0.000 2.795 242 T HA 0.165 4.515 4.350 -0.000 0.000 0.282 242 T C -0.530 174.091 174.700 -0.132 0.000 0.980 242 T CA -0.367 61.670 62.100 -0.106 0.000 1.012 242 T CB 1.149 69.952 68.868 -0.109 0.000 0.936 242 T HN 0.450 nan 8.240 nan 0.000 0.457 243 W N 3.825 124.907 121.300 -0.363 0.000 2.304 243 W HA 0.224 4.884 4.660 -0.000 0.000 0.313 243 W C -1.186 174.994 176.519 -0.565 0.000 1.323 243 W CA -0.863 56.291 57.345 -0.318 0.000 1.223 243 W CB 0.501 29.835 29.460 -0.209 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.683 125.469 121.300 -0.858 0.000 2.407 244 W HA 0.268 4.928 4.660 -0.000 0.000 0.370 244 W C 0.931 176.984 176.519 -0.776 0.000 0.928 244 W CA -0.492 56.383 57.345 -0.783 0.000 2.005 244 W CB 0.387 29.233 29.460 -1.023 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.653 108.786 108.800 -1.111 0.000 2.543 245 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 245 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 245 G C 0.024 175.021 174.900 0.162 0.000 1.310 245 G CA -0.349 44.528 45.100 -0.373 0.000 1.025 245 G HN 0.105 nan 8.290 nan 0.000 0.502 246 A N -0.445 122.578 122.820 0.338 0.000 2.327 246 A HA 0.434 4.754 4.320 -0.000 0.000 0.255 246 A C 0.490 178.298 177.584 0.373 0.000 1.099 246 A CA -0.468 51.747 52.037 0.297 0.000 0.801 246 A CB -0.010 19.111 19.000 0.201 0.000 1.062 246 A HN 0.589 nan 8.150 nan 0.000 0.496 247 N N -0.139 118.674 118.700 0.189 0.000 2.492 247 N HA 0.297 5.037 4.740 -0.000 0.000 0.262 247 N C -0.623 174.877 175.510 -0.016 0.000 1.202 247 N CA 0.516 53.603 53.050 0.062 0.000 0.926 247 N CB 0.209 38.689 38.487 -0.012 0.000 1.078 247 N HN 0.474 nan 8.380 nan 0.000 0.454 248 I N 1.173 121.659 120.570 -0.141 0.000 2.441 248 I HA 0.192 4.362 4.170 -0.000 0.000 0.295 248 I C 0.418 176.406 176.117 -0.215 0.000 0.994 248 I CA -1.071 60.108 61.300 -0.201 0.000 1.144 248 I CB 1.538 39.363 38.000 -0.290 0.000 1.314 248 I HN 0.510 nan 8.210 nan 0.000 0.445 249 D N 5.048 125.341 120.400 -0.177 0.000 2.469 249 D HA 0.081 4.721 4.640 -0.000 0.000 0.278 249 D C 1.044 177.247 176.300 -0.162 0.000 1.231 249 D CA -0.494 53.412 54.000 -0.157 0.000 1.075 249 D CB 0.406 41.133 40.800 -0.121 0.000 1.121 249 D HN 0.594 nan 8.370 nan 0.000 0.571 250 K N -1.397 118.923 120.400 -0.133 0.000 2.211 250 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 250 K C 0.207 176.739 176.600 -0.113 0.000 1.047 250 K CA 0.915 57.130 56.287 -0.119 0.000 0.935 250 K CB -0.804 31.639 32.500 -0.095 0.000 0.728 250 K HN 0.287 nan 8.250 nan 0.000 0.452 251 T N 4.064 118.550 114.554 -0.114 0.000 2.737 251 T HA 0.225 4.575 4.350 -0.000 0.000 0.296 251 T C -2.499 172.126 174.700 -0.126 0.000 0.922 251 T CA -1.513 60.524 62.100 -0.105 0.000 1.079 251 T CB 1.199 70.011 68.868 -0.094 0.000 0.892 251 T HN 0.111 nan 8.240 nan 0.000 0.514 252 P HA 0.332 nan 4.420 nan 0.000 0.271 252 P C -0.616 176.624 177.300 -0.099 0.000 1.218 252 P CA -0.350 62.684 63.100 -0.109 0.000 0.780 252 P CB 0.457 32.112 31.700 -0.075 0.000 0.901 253 I N 1.076 121.584 120.570 -0.104 0.000 2.436 253 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 253 I C 0.257 176.429 176.117 0.092 0.000 1.010 253 I CA -1.291 59.966 61.300 -0.072 0.000 1.098 253 I CB 1.902 39.708 38.000 -0.324 0.000 1.266 253 I HN 0.262 nan 8.210 nan 0.000 0.434 254 A N 4.280 127.175 122.820 0.125 0.000 2.524 254 A HA 0.444 4.764 4.320 -0.000 0.000 0.250 254 A C 0.434 178.163 177.584 0.240 0.000 1.078 254 A CA 0.035 52.167 52.037 0.160 0.000 0.761 254 A CB -0.281 18.802 19.000 0.137 0.000 1.012 254 A HN 0.751 nan 8.150 nan 0.000 0.500 255 T N 1.974 116.634 114.554 0.176 0.000 2.771 255 T HA 0.786 5.136 4.350 -0.000 0.000 0.281 255 T C -0.173 174.634 174.700 0.179 0.000 0.982 255 T CA -0.945 61.239 62.100 0.139 0.000 0.978 255 T CB 1.307 70.123 68.868 -0.086 0.000 0.930 255 T HN 0.671 nan 8.240 nan 0.000 0.447 256 R N 1.137 121.754 120.500 0.194 0.000 2.831 256 R HA 0.921 5.261 4.340 -0.000 0.000 0.266 256 R C -0.014 176.402 176.300 0.193 0.000 1.051 256 R CA -0.515 55.656 56.100 0.118 0.000 0.943 256 R CB 1.726 32.077 30.300 0.085 0.000 1.228 256 R HN 1.306 nan 8.270 nan 0.000 0.467 257 G N 0.922 109.778 108.800 0.092 0.000 2.375 257 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.663 257 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.663 257 G C -1.697 173.194 174.900 -0.015 0.000 1.391 257 G CA -1.031 44.123 45.100 0.089 0.000 0.949 257 G HN 0.374 nan 8.290 nan 0.000 0.646 258 N N -0.252 118.408 118.700 -0.067 0.000 2.400 258 N HA 0.753 5.493 4.740 -0.000 0.000 0.288 258 N C 0.330 175.773 175.510 -0.111 0.000 1.024 258 N CA 0.492 53.462 53.050 -0.135 0.000 0.894 258 N CB 1.983 40.413 38.487 -0.095 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.236 108.469 108.800 -0.160 0.000 2.591 259 G HA2 0.577 4.537 3.960 -0.000 0.000 0.306 259 G HA3 0.577 4.537 3.960 -0.000 0.000 0.306 259 G C -1.031 173.827 174.900 -0.069 0.000 1.334 259 G CA -0.386 44.666 45.100 -0.081 0.000 0.981 259 G HN 0.395 nan 8.290 nan 0.000 0.491 260 S N -0.251 115.412 115.700 -0.061 0.000 2.568 260 S HA 0.852 5.322 4.470 -0.000 0.000 0.302 260 S C -1.153 173.420 174.600 -0.045 0.000 1.082 260 S CA -0.543 57.586 58.200 -0.119 0.000 1.009 260 S CB 1.377 64.455 63.200 -0.202 0.000 1.069 260 S HN 0.858 nan 8.310 nan 0.000 0.500 261 Y N -0.965 119.209 120.300 -0.210 0.000 2.609 261 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 261 Y C -1.985 173.794 175.900 -0.202 0.000 1.129 261 Y CA -1.707 56.267 58.100 -0.209 0.000 1.040 261 Y CB 0.467 38.890 38.460 -0.061 0.000 1.310 261 Y HN 0.401 nan 8.280 nan 0.000 0.460 262 F N 2.444 122.495 119.950 0.169 0.000 2.420 262 F HA 0.510 5.037 4.527 -0.000 0.000 0.342 262 F C 1.027 176.942 175.800 0.193 0.000 1.113 262 F CA -1.101 56.946 58.000 0.078 0.000 1.059 262 F CB 1.392 40.422 39.000 0.051 0.000 1.128 262 F HN 0.609 nan 8.300 nan 0.000 0.475 263 I N 1.224 121.980 120.570 0.311 0.000 2.333 263 I HA -0.109 4.061 4.170 -0.000 0.000 0.246 263 I C 0.667 176.882 176.117 0.164 0.000 1.106 263 I CA 0.946 62.395 61.300 0.248 0.000 1.411 263 I CB -0.117 37.963 38.000 0.132 0.000 1.082 263 I HN 0.393 nan 8.210 nan 0.000 0.420 264 K N 1.136 121.601 120.400 0.107 0.000 2.172 264 K HA 0.262 4.582 4.320 -0.000 0.000 0.276 264 K C 0.185 176.790 176.600 0.008 0.000 1.013 264 K CA -0.361 55.945 56.287 0.032 0.000 0.913 264 K CB 1.483 33.969 32.500 -0.024 0.000 1.055 264 K HN 0.122 nan 8.250 nan 0.000 0.461 265 S N 0.982 116.685 115.700 0.006 0.000 2.647 265 S HA 0.549 5.019 4.470 -0.000 0.000 0.284 265 S C 0.074 174.645 174.600 -0.048 0.000 1.134 265 S CA -1.098 57.097 58.200 -0.008 0.000 1.027 265 S CB 0.797 64.007 63.200 0.016 0.000 1.180 265 S HN 0.620 nan 8.310 nan 0.000 0.521 266 A N -0.414 122.380 122.820 -0.043 0.000 2.454 266 A HA 0.525 4.845 4.320 -0.000 0.000 0.260 266 A C -0.044 177.520 177.584 -0.033 0.000 1.106 266 A CA 0.154 52.162 52.037 -0.049 0.000 0.780 266 A CB -1.366 17.611 19.000 -0.038 0.000 1.044 266 A HN 1.587 nan 8.150 nan 0.000 0.498 267 W N 0.000 121.278 121.300 -0.037 0.000 2.388 267 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 267 W CA 0.000 57.330 57.345 -0.026 0.000 1.226 267 W CB 0.000 29.447 29.460 -0.022 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535