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 3bqb_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEMARERY SEENVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.219 0.000 0.988 1 M CB 0.000 32.267 32.600 -0.556 0.000 1.302 2 K N 3.634 123.975 120.400 -0.099 0.000 2.376 2 K HA 0.672 4.992 4.320 0.000 0.000 0.257 2 K C -1.684 174.918 176.600 0.004 0.000 0.939 2 K CA -0.897 55.365 56.287 -0.042 0.000 0.809 2 K CB 2.581 35.063 32.500 -0.029 0.000 1.121 2 K HN 0.522 nan 8.250 nan 0.000 0.425 3 L N 4.787 126.031 121.223 0.035 0.000 2.296 3 L HA 0.541 4.881 4.340 0.000 0.000 0.286 3 L C -1.083 175.896 176.870 0.182 0.000 1.023 3 L CA -0.350 54.514 54.840 0.039 0.000 0.812 3 L CB 0.538 42.583 42.059 -0.023 0.000 1.223 3 L HN 0.582 nan 8.230 nan 0.000 0.421 4 F N 2.680 122.651 119.950 0.034 0.000 2.640 4 F HA 0.835 5.362 4.527 0.000 0.000 0.324 4 F C -0.853 175.020 175.800 0.121 0.000 1.077 4 F CA -1.163 56.895 58.000 0.096 0.000 0.965 4 F CB 1.553 40.654 39.000 0.169 0.000 1.351 4 F HN 0.402 nan 8.300 nan 0.000 0.487 5 R N 1.594 122.227 120.500 0.223 0.000 2.651 5 R HA 0.748 5.088 4.340 0.000 0.000 0.278 5 R C -1.818 174.634 176.300 0.254 0.000 1.010 5 R CA -0.909 55.244 56.100 0.088 0.000 0.896 5 R CB 2.458 32.739 30.300 -0.032 0.000 1.211 5 R HN 0.977 nan 8.270 nan 0.000 0.456 6 V N 0.578 120.646 119.914 0.257 0.000 3.046 6 V HA 0.761 4.881 4.120 0.000 0.000 0.316 6 V C -1.024 175.221 176.094 0.252 0.000 1.104 6 V CA -0.787 61.681 62.300 0.280 0.000 1.006 6 V CB 1.839 33.858 31.823 0.327 0.000 1.058 6 V HN 0.482 nan 8.190 nan 0.000 0.440 7 V N 2.140 122.153 119.914 0.166 0.000 2.513 7 V HA 0.755 4.875 4.120 0.000 0.000 0.299 7 V C -0.408 175.622 176.094 -0.107 0.000 1.035 7 V CA -0.451 61.858 62.300 0.016 0.000 0.889 7 V CB 1.433 33.247 31.823 -0.016 0.000 0.988 7 V HN 1.205 nan 8.190 nan 0.000 0.440 8 K N 6.042 126.246 120.400 -0.327 0.000 2.695 8 K HA 0.495 4.815 4.320 0.000 0.000 0.255 8 K C -0.136 176.040 176.600 -0.706 0.000 1.016 8 K CA -0.633 55.404 56.287 -0.417 0.000 0.928 8 K CB 0.781 33.053 32.500 -0.380 0.000 1.235 8 K HN 0.798 nan 8.250 nan 0.000 0.467 9 R N 2.459 122.751 120.500 -0.347 0.000 3.525 9 R HA -0.229 4.111 4.340 0.000 0.000 0.276 9 R C 0.636 176.841 176.300 -0.159 0.000 1.116 9 R CA 0.790 56.768 56.100 -0.203 0.000 0.745 9 R CB -2.171 28.086 30.300 -0.071 0.000 1.185 9 R HN 1.178 nan 8.270 nan 0.000 0.454 10 G N -0.995 107.680 108.800 -0.208 0.000 2.179 10 G HA2 -0.398 3.563 3.960 0.000 0.000 0.260 10 G HA3 -0.398 3.563 3.960 0.000 0.000 0.260 10 G C -0.002 174.798 174.900 -0.167 0.000 0.977 10 G CA 0.857 45.865 45.100 -0.152 0.000 0.641 10 G HN 0.732 nan 8.290 nan 0.000 0.533 11 Y N -1.334 118.851 120.300 -0.191 0.000 2.587 11 Y HA 0.809 5.360 4.550 0.000 0.000 0.337 11 Y C 0.055 175.829 175.900 -0.211 0.000 1.065 11 Y CA -2.717 55.252 58.100 -0.217 0.000 1.126 11 Y CB 0.960 39.367 38.460 -0.088 0.000 1.279 11 Y HN 0.099 nan 8.280 nan 0.000 0.489 12 Y N 1.737 122.134 120.300 0.162 0.000 2.352 12 Y HA 0.634 5.185 4.550 0.000 0.000 0.326 12 Y C -0.221 175.726 175.900 0.078 0.000 1.166 12 Y CA -0.829 57.308 58.100 0.061 0.000 1.182 12 Y CB 1.450 39.932 38.460 0.036 0.000 1.216 12 Y HN 0.426 nan 8.280 nan 0.000 0.474 13 I N 1.713 122.381 120.570 0.164 0.000 2.533 13 I HA 0.303 4.474 4.170 0.000 0.000 0.290 13 I C -0.782 175.165 176.117 -0.283 0.000 1.056 13 I CA -0.546 60.703 61.300 -0.085 0.000 1.057 13 I CB 2.099 40.015 38.000 -0.140 0.000 1.240 13 I HN 0.486 nan 8.210 nan 0.000 0.423 14 S N 4.225 119.667 115.700 -0.429 0.000 2.509 14 S HA 0.697 5.167 4.470 0.000 0.000 0.297 14 S C -1.207 172.926 174.600 -0.779 0.000 1.118 14 S CA -0.443 57.477 58.200 -0.466 0.000 1.074 14 S CB 1.050 64.090 63.200 -0.266 0.000 1.038 14 S HN 0.312 nan 8.310 nan 0.000 0.498 15 Y N 0.181 120.126 120.300 -0.593 0.000 2.512 15 Y HA 0.642 5.192 4.550 0.000 0.000 0.348 15 Y C -0.065 175.522 175.900 -0.521 0.000 0.990 15 Y CA -1.073 56.643 58.100 -0.641 0.000 1.033 15 Y CB 1.782 39.635 38.460 -1.012 0.000 1.259 15 Y HN 0.699 nan 8.280 nan 0.000 0.461 16 A N 3.436 126.207 122.820 -0.081 0.000 2.409 16 A HA 0.515 4.835 4.320 0.000 0.000 0.300 16 A C -0.964 176.625 177.584 0.008 0.000 1.273 16 A CA -0.593 51.415 52.037 -0.049 0.000 0.774 16 A CB 0.005 18.965 19.000 -0.067 0.000 1.144 16 A HN 0.830 nan 8.150 nan 0.000 0.472 17 I N 3.726 124.308 120.570 0.021 0.000 2.421 17 I HA 0.291 4.461 4.170 0.000 0.000 0.291 17 I C -0.803 175.288 176.117 -0.043 0.000 1.089 17 I CA -0.454 60.827 61.300 -0.033 0.000 1.354 17 I CB 0.135 38.022 38.000 -0.190 0.000 1.413 17 I HN 0.487 nan 8.210 nan 0.000 0.513 18 L N 7.357 128.572 121.223 -0.013 0.000 2.479 18 L HA 0.214 4.554 4.340 0.000 0.000 0.249 18 L C 1.091 177.963 176.870 0.003 0.000 1.178 18 L CA 0.471 55.312 54.840 0.002 0.000 0.811 18 L CB 0.577 42.654 42.059 0.029 0.000 1.187 18 L HN 0.602 nan 8.230 nan 0.000 0.480 19 D N -0.526 119.886 120.400 0.020 0.000 2.144 19 D HA -0.140 4.500 4.640 0.000 0.000 0.200 19 D C 0.851 177.162 176.300 0.017 0.000 0.978 19 D CA 1.147 55.158 54.000 0.019 0.000 0.833 19 D CB -0.194 40.625 40.800 0.032 0.000 0.961 19 D HN 0.562 nan 8.370 nan 0.000 0.470 20 N N 0.168 118.881 118.700 0.020 0.000 2.441 20 N HA -0.019 4.722 4.740 0.000 0.000 0.225 20 N C -0.324 175.195 175.510 0.015 0.000 1.208 20 N CA 0.223 53.284 53.050 0.018 0.000 0.847 20 N CB 0.238 38.737 38.487 0.020 0.000 1.121 20 N HN -0.198 nan 8.380 nan 0.000 0.479 21 S N -1.356 114.350 115.700 0.010 0.000 3.358 21 S HA -0.191 4.280 4.470 0.000 0.000 0.309 21 S C 0.279 174.886 174.600 0.011 0.000 1.247 21 S CA 1.333 59.538 58.200 0.008 0.000 0.961 21 S CB -2.325 60.884 63.200 0.015 0.000 1.074 21 S HN 0.889 nan 8.310 nan 0.000 0.625 22 T N -0.071 114.492 114.554 0.015 0.000 2.817 22 T HA 0.681 5.031 4.350 0.000 0.000 0.293 22 T C 0.019 174.735 174.700 0.026 0.000 0.964 22 T CA -0.707 61.407 62.100 0.023 0.000 1.085 22 T CB 0.717 69.601 68.868 0.027 0.000 0.921 22 T HN 0.306 nan 8.240 nan 0.000 0.502 23 I N 3.570 124.162 120.570 0.038 0.000 2.331 23 I HA 0.413 4.584 4.170 0.000 0.000 0.292 23 I C 0.004 176.170 176.117 0.082 0.000 0.998 23 I CA -0.925 60.411 61.300 0.061 0.000 1.267 23 I CB 1.164 39.199 38.000 0.059 0.000 1.386 23 I HN 0.550 nan 8.210 nan 0.000 0.476 24 I N 6.129 126.754 120.570 0.091 0.000 2.441 24 I HA 0.383 4.553 4.170 0.000 0.000 0.295 24 I C 0.127 176.319 176.117 0.125 0.000 0.994 24 I CA -0.721 60.631 61.300 0.088 0.000 1.144 24 I CB 1.798 39.825 38.000 0.046 0.000 1.314 24 I HN 0.551 nan 8.210 nan 0.000 0.445 25 R N 7.052 127.624 120.500 0.121 0.000 2.221 25 R HA 0.479 4.819 4.340 0.000 0.000 0.327 25 R C -1.057 175.190 176.300 -0.089 0.000 1.033 25 R CA -0.584 55.517 56.100 0.003 0.000 0.887 25 R CB 0.671 31.006 30.300 0.059 0.000 1.057 25 R HN 0.612 nan 8.270 nan 0.000 0.455 26 L N 4.510 125.626 121.223 -0.177 0.000 2.453 26 L HA 0.042 4.382 4.340 0.000 0.000 0.272 26 L C 0.485 177.296 176.870 -0.098 0.000 1.182 26 L CA -0.170 54.598 54.840 -0.120 0.000 0.858 26 L CB 0.832 42.807 42.059 -0.140 0.000 1.120 26 L HN 0.727 nan 8.230 nan 0.000 0.474 27 D N 0.926 121.292 120.400 -0.055 0.000 2.333 27 D HA 0.027 4.667 4.640 0.000 0.000 0.208 27 D C 0.487 176.764 176.300 -0.038 0.000 0.984 27 D CA 0.766 54.741 54.000 -0.041 0.000 0.873 27 D CB 0.424 41.210 40.800 -0.023 0.000 0.935 27 D HN 0.554 nan 8.370 nan 0.000 0.521 28 E N 0.479 120.655 120.200 -0.040 0.000 2.232 28 E HA 0.199 4.549 4.350 0.000 0.000 0.264 28 E C -0.703 175.873 176.600 -0.040 0.000 0.973 28 E CA -0.826 55.556 56.400 -0.031 0.000 0.849 28 E CB 1.511 31.199 29.700 -0.020 0.000 1.198 28 E HN -0.096 nan 8.360 nan 0.000 0.407 29 D N 1.577 121.961 120.400 -0.028 0.000 2.525 29 D HA -0.056 4.584 4.640 0.000 0.000 0.235 29 D C -1.432 174.844 176.300 -0.040 0.000 1.137 29 D CA -1.018 52.964 54.000 -0.030 0.000 0.868 29 D CB 0.883 41.673 40.800 -0.016 0.000 1.180 29 D HN 0.058 nan 8.370 nan 0.000 0.465 30 P HA -0.150 nan 4.420 nan 0.000 0.217 30 P C 1.536 178.813 177.300 -0.039 0.000 1.150 30 P CA 1.116 64.180 63.100 -0.060 0.000 0.832 30 P CB 0.095 31.750 31.700 -0.075 0.000 0.787 31 I N -0.048 120.504 120.570 -0.031 0.000 2.226 31 I HA -0.232 3.939 4.170 0.000 0.000 0.245 31 I C 2.701 178.809 176.117 -0.015 0.000 1.100 31 I CA 1.510 62.796 61.300 -0.023 0.000 1.374 31 I CB -0.541 37.447 38.000 -0.020 0.000 1.057 31 I HN -0.090 nan 8.210 nan 0.000 0.413 32 K N 1.436 121.828 120.400 -0.013 0.000 2.063 32 K HA -0.166 4.155 4.320 0.000 0.000 0.208 32 K C 2.068 178.670 176.600 0.003 0.000 1.048 32 K CA 1.666 57.949 56.287 -0.005 0.000 0.928 32 K CB -0.225 32.271 32.500 -0.007 0.000 0.713 32 K HN 0.302 nan 8.250 nan 0.000 0.442 33 A N 0.435 123.254 122.820 -0.002 0.000 1.930 33 A HA -0.048 4.273 4.320 0.000 0.000 0.217 33 A C 2.101 179.709 177.584 0.040 0.000 1.175 33 A CA 1.173 53.218 52.037 0.014 0.000 0.627 33 A CB -0.535 18.457 19.000 -0.013 0.000 0.815 33 A HN 0.316 nan 8.150 nan 0.000 0.443 34 L N -1.166 120.065 121.223 0.012 0.000 2.083 34 L HA -0.202 4.138 4.340 0.000 0.000 0.209 34 L C 2.827 179.733 176.870 0.060 0.000 1.083 34 L CA 1.480 56.333 54.840 0.022 0.000 0.752 34 L CB -0.429 41.621 42.059 -0.015 0.000 0.899 34 L HN 0.435 nan 8.230 nan 0.000 0.433 35 M N -1.147 118.473 119.600 0.033 0.000 2.156 35 M HA -0.177 4.303 4.480 0.000 0.000 0.264 35 M C 2.430 178.754 176.300 0.039 0.000 1.067 35 M CA 1.391 56.706 55.300 0.026 0.000 1.131 35 M CB -0.388 32.215 32.600 0.005 0.000 1.368 35 M HN 0.138 nan 8.290 nan 0.000 0.416 36 R N -0.047 120.481 120.500 0.047 0.000 2.097 36 R HA -0.240 4.100 4.340 0.000 0.000 0.236 36 R C 2.250 178.589 176.300 0.064 0.000 1.135 36 R CA 2.116 58.243 56.100 0.044 0.000 0.934 36 R CB -0.657 29.672 30.300 0.047 0.000 0.846 36 R HN 0.328 nan 8.270 nan 0.000 0.431 37 Y N 0.764 121.056 120.300 -0.014 0.000 2.165 37 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 37 Y C 2.740 178.635 175.900 -0.010 0.000 1.155 37 Y CA 2.172 60.266 58.100 -0.010 0.000 1.164 37 Y CB -0.433 38.023 38.460 -0.007 0.000 0.978 37 Y HN 0.195 nan 8.280 nan 0.000 0.513 38 S N -0.481 115.310 115.700 0.151 0.000 2.400 38 S HA -0.276 4.194 4.470 0.000 0.000 0.232 38 S C 1.999 176.588 174.600 -0.019 0.000 1.025 38 S CA 1.825 60.063 58.200 0.064 0.000 0.993 38 S CB -0.420 62.810 63.200 0.049 0.000 0.808 38 S HN 0.731 nan 8.310 nan 0.000 0.478 39 E N 0.735 120.916 120.200 -0.032 0.000 2.060 39 E HA -0.055 4.296 4.350 0.000 0.000 0.189 39 E C 0.861 177.410 176.600 -0.085 0.000 0.974 39 E CA 1.297 57.668 56.400 -0.047 0.000 0.808 39 E CB 0.069 29.750 29.700 -0.031 0.000 0.768 39 E HN 0.774 nan 8.360 nan 0.000 0.453 40 N N -1.283 117.341 118.700 -0.126 0.000 2.142 40 N HA 0.074 4.814 4.740 0.000 0.000 0.233 40 N C -0.935 174.420 175.510 -0.259 0.000 1.335 40 N CA -0.172 52.787 53.050 -0.151 0.000 0.837 40 N CB 0.447 38.880 38.487 -0.090 0.000 1.238 40 N HN -0.040 nan 8.380 nan 0.000 0.501 41 K N -0.074 120.026 120.400 -0.501 0.000 3.069 41 K HA -0.221 4.099 4.320 0.000 0.000 0.267 41 K C -1.031 175.326 176.600 -0.406 0.000 1.082 41 K CA 0.931 56.612 56.287 -1.009 0.000 0.782 41 K CB -1.763 30.268 32.500 -0.781 0.000 1.230 41 K HN 0.618 nan 8.250 nan 0.000 0.488 42 E N 0.393 120.515 120.200 -0.129 0.000 2.202 42 E HA 0.469 4.819 4.350 0.000 0.000 0.272 42 E C -0.425 176.258 176.600 0.139 0.000 0.951 42 E CA -0.948 55.468 56.400 0.027 0.000 0.813 42 E CB 2.037 31.735 29.700 -0.003 0.000 1.151 42 E HN -0.003 nan 8.360 nan 0.000 0.398 43 V N 3.406 123.392 119.914 0.120 0.000 2.483 43 V HA 0.281 4.401 4.120 0.000 0.000 0.297 43 V C -0.354 175.769 176.094 0.047 0.000 1.027 43 V CA -0.821 61.536 62.300 0.096 0.000 0.855 43 V CB 1.073 32.952 31.823 0.094 0.000 0.995 43 V HN 0.538 nan 8.190 nan 0.000 0.424 44 L N 4.875 126.114 121.223 0.028 0.000 2.290 44 L HA 0.875 5.215 4.340 0.000 0.000 0.284 44 L C 0.824 177.696 176.870 0.004 0.000 1.078 44 L CA 0.332 55.179 54.840 0.013 0.000 0.815 44 L CB 0.921 42.983 42.059 0.005 0.000 1.162 44 L HN 0.962 nan 8.230 nan 0.000 0.435 45 G N 2.323 111.127 108.800 0.007 0.000 2.350 45 G HA2 0.074 4.034 3.960 0.000 0.000 0.304 45 G HA3 0.074 4.034 3.960 0.000 0.000 0.304 45 G C -2.025 172.886 174.900 0.019 0.000 1.421 45 G CA -0.897 44.207 45.100 0.006 0.000 0.934 45 G HN 0.395 nan 8.290 nan 0.000 0.632 46 D N 0.204 120.620 120.400 0.026 0.000 2.210 46 D HA 0.415 5.055 4.640 0.000 0.000 0.249 46 D C 0.681 177.012 176.300 0.052 0.000 1.062 46 D CA -0.341 53.681 54.000 0.036 0.000 0.891 46 D CB 1.914 42.736 40.800 0.037 0.000 1.186 46 D HN 0.541 nan 8.370 nan 0.000 0.432 47 R N 1.209 121.737 120.500 0.047 0.000 2.489 47 R HA 0.252 4.592 4.340 0.000 0.000 0.287 47 R C -0.345 175.992 176.300 0.061 0.000 1.053 47 R CA -0.237 55.895 56.100 0.053 0.000 1.036 47 R CB 0.299 30.623 30.300 0.040 0.000 0.966 47 R HN 0.332 nan 8.270 nan 0.000 0.432 48 V N 0.643 120.601 119.914 0.074 0.000 2.960 48 V HA 0.777 4.897 4.120 0.000 0.000 0.315 48 V C -0.329 175.792 176.094 0.045 0.000 1.087 48 V CA -0.588 61.756 62.300 0.074 0.000 0.982 48 V CB 1.952 33.849 31.823 0.124 0.000 1.039 48 V HN 0.955 nan 8.190 nan 0.000 0.437 49 T N -1.798 112.777 114.554 0.036 0.000 2.901 49 T HA 0.776 5.126 4.350 0.000 0.000 0.293 49 T C 0.811 175.520 174.700 0.015 0.000 1.084 49 T CA 0.077 62.190 62.100 0.021 0.000 1.008 49 T CB 1.224 70.106 68.868 0.022 0.000 1.170 49 T HN 2.603 nan 8.240 nan 0.000 0.509 50 G N 0.525 109.330 108.800 0.007 0.000 2.179 50 G HA2 -0.186 3.775 3.960 0.000 0.000 0.260 50 G HA3 -0.186 3.775 3.960 0.000 0.000 0.260 50 G C 0.136 175.030 174.900 -0.011 0.000 0.977 50 G CA 0.014 45.117 45.100 0.004 0.000 0.641 50 G HN 0.848 nan 8.290 nan 0.000 0.533 51 I N 2.135 122.682 120.570 -0.039 0.000 2.278 51 I HA 0.224 4.394 4.170 0.000 0.000 0.296 51 I C 0.031 176.136 176.117 -0.020 0.000 1.121 51 I CA -0.874 60.375 61.300 -0.083 0.000 1.267 51 I CB 0.739 38.575 38.000 -0.274 0.000 1.447 51 I HN -0.003 nan 8.210 nan 0.000 0.509 52 D N 5.554 125.947 120.400 -0.011 0.000 2.551 52 D HA -0.071 4.569 4.640 0.000 0.000 0.223 52 D C 1.079 177.359 176.300 -0.034 0.000 1.144 52 D CA -0.145 53.846 54.000 -0.015 0.000 1.025 52 D CB 0.100 40.883 40.800 -0.028 0.000 1.085 52 D HN 0.443 nan 8.370 nan 0.000 0.506 53 Y N 2.652 122.850 120.300 -0.171 0.000 2.128 53 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 53 Y C 1.786 177.522 175.900 -0.272 0.000 1.154 53 Y CA 1.685 59.584 58.100 -0.335 0.000 1.149 53 Y CB 0.163 38.364 38.460 -0.431 0.000 0.976 53 Y HN 0.268 nan 8.280 nan 0.000 0.505 54 Q N -0.189 119.408 119.800 -0.337 0.000 2.170 54 Q HA -0.141 4.200 4.340 0.000 0.000 0.203 54 Q C 2.454 178.269 176.000 -0.308 0.000 0.976 54 Q CA 1.575 57.147 55.803 -0.384 0.000 0.858 54 Q CB -0.451 28.183 28.738 -0.174 0.000 0.907 54 Q HN 0.479 nan 8.270 nan 0.000 0.433 55 S N 0.688 116.259 115.700 -0.215 0.000 2.387 55 S HA 0.021 4.491 4.470 0.000 0.000 0.226 55 S C 2.038 176.527 174.600 -0.186 0.000 1.026 55 S CA 0.403 58.501 58.200 -0.171 0.000 0.972 55 S CB -0.052 63.084 63.200 -0.106 0.000 0.814 55 S HN 0.278 nan 8.310 nan 0.000 0.477 56 L N 1.192 122.301 121.223 -0.190 0.000 2.131 56 L HA -0.084 4.257 4.340 0.000 0.000 0.210 56 L C 2.116 178.913 176.870 -0.123 0.000 1.092 56 L CA 0.884 55.655 54.840 -0.116 0.000 0.759 56 L CB -0.516 41.496 42.059 -0.078 0.000 0.903 56 L HN 0.310 nan 8.230 nan 0.000 0.435 57 L N -0.509 120.514 121.223 -0.333 0.000 2.027 57 L HA -0.221 4.119 4.340 0.000 0.000 0.206 57 L C 2.556 179.361 176.870 -0.108 0.000 1.074 57 L CA 1.549 56.220 54.840 -0.282 0.000 0.745 57 L CB -0.385 41.366 42.059 -0.514 0.000 0.898 57 L HN 0.222 nan 8.230 nan 0.000 0.433 58 K N -0.704 119.540 120.400 -0.260 0.000 2.044 58 K HA -0.002 4.318 4.320 0.000 0.000 0.204 58 K C 2.139 178.360 176.600 -0.630 0.000 1.045 58 K CA 1.283 57.368 56.287 -0.336 0.000 0.951 58 K CB 0.016 32.373 32.500 -0.239 0.000 0.738 58 K HN 0.045 nan 8.250 nan 0.000 0.443 59 S N -0.562 114.843 115.700 -0.491 0.000 2.503 59 S HA 0.155 4.626 4.470 0.000 0.000 0.217 59 S C 0.430 174.749 174.600 -0.467 0.000 0.999 59 S CA 0.277 58.191 58.200 -0.478 0.000 0.914 59 S CB -0.083 62.993 63.200 -0.206 0.000 0.782 59 S HN 0.377 nan 8.310 nan 0.000 0.520 60 F N -0.371 119.570 119.950 -0.014 0.000 2.524 60 F HA -0.283 4.245 4.527 0.000 0.000 0.668 60 F C 0.541 176.346 175.800 0.009 0.000 0.491 60 F CA 1.123 59.122 58.000 -0.001 0.000 0.907 60 F CB -0.740 38.228 39.000 -0.053 0.000 1.737 60 F HN 0.244 nan 8.300 nan 0.000 0.263 61 Q N 1.071 120.963 119.800 0.154 0.000 2.397 61 Q HA 0.816 5.156 4.340 0.000 0.000 0.275 61 Q C -1.356 174.669 176.000 0.040 0.000 1.090 61 Q CA -0.735 55.125 55.803 0.095 0.000 0.809 61 Q CB 2.524 31.316 28.738 0.091 0.000 1.362 61 Q HN 0.320 nan 8.270 nan 0.000 0.431 62 I N 3.690 124.282 120.570 0.036 0.000 2.548 62 I HA 0.323 4.493 4.170 0.000 0.000 0.287 62 I C -0.207 175.923 176.117 0.022 0.000 1.103 62 I CA -0.599 60.711 61.300 0.018 0.000 1.049 62 I CB 1.815 39.821 38.000 0.009 0.000 1.232 62 I HN 0.966 nan 8.210 nan 0.000 0.429 63 N N 3.300 122.010 118.700 0.016 0.000 1.241 63 N HA -0.305 4.435 4.740 0.000 0.000 0.135 63 N C 0.337 175.857 175.510 0.016 0.000 0.723 63 N CA 2.135 55.194 53.050 0.015 0.000 0.950 63 N CB -0.534 37.963 38.487 0.017 0.000 1.215 63 N HN 0.905 nan 8.380 nan 0.000 0.520 64 D N 1.227 121.635 120.400 0.014 0.000 2.342 64 D HA 0.127 4.767 4.640 0.000 0.000 0.221 64 D C 0.236 176.532 176.300 -0.006 0.000 1.101 64 D CA 0.088 54.088 54.000 0.001 0.000 0.837 64 D CB -0.632 40.166 40.800 -0.004 0.000 0.938 64 D HN 0.668 nan 8.370 nan 0.000 0.508 65 I N -2.903 117.681 120.570 0.023 0.000 2.474 65 I HA 0.628 4.799 4.170 0.000 0.000 0.294 65 I C -0.834 175.327 176.117 0.073 0.000 1.005 65 I CA -1.189 60.139 61.300 0.046 0.000 1.113 65 I CB 2.344 40.398 38.000 0.090 0.000 1.289 65 I HN -0.282 nan 8.210 nan 0.000 0.436 66 R N 5.868 126.419 120.500 0.086 0.000 2.686 66 R HA 0.581 4.921 4.340 0.000 0.000 0.283 66 R C -1.363 175.031 176.300 0.156 0.000 0.978 66 R CA -0.804 55.363 56.100 0.111 0.000 0.897 66 R CB 2.414 32.757 30.300 0.072 0.000 1.192 66 R HN 0.921 nan 8.270 nan 0.000 0.457 67 I N 2.134 122.819 120.570 0.192 0.000 2.779 67 I HA 0.176 4.346 4.170 0.000 0.000 0.285 67 I C -0.052 176.159 176.117 0.157 0.000 1.134 67 I CA 0.705 62.143 61.300 0.229 0.000 1.398 67 I CB 1.491 39.654 38.000 0.271 0.000 1.404 67 I HN 0.792 nan 8.210 nan 0.000 0.587 68 T N 4.710 119.348 114.554 0.141 0.000 2.612 68 T HA 0.300 4.651 4.350 0.000 0.000 0.296 68 T C -1.136 173.534 174.700 -0.049 0.000 1.148 68 T CA -0.792 61.335 62.100 0.045 0.000 1.077 68 T CB 0.902 69.824 68.868 0.090 0.000 1.591 68 T HN 0.514 nan 8.240 nan 0.000 0.479 69 K N 2.446 122.730 120.400 -0.195 0.000 2.511 69 K HA 0.107 4.427 4.320 0.000 0.000 0.280 69 K C -1.642 174.846 176.600 -0.187 0.000 1.008 69 K CA -0.944 55.083 56.287 -0.434 0.000 1.050 69 K CB 0.620 32.823 32.500 -0.495 0.000 0.889 69 K HN 0.342 nan 8.250 nan 0.000 0.484 70 P HA -0.149 nan 4.420 nan 0.000 0.220 70 P C 0.267 177.594 177.300 0.045 0.000 1.148 70 P CA 1.428 64.570 63.100 0.070 0.000 0.803 70 P CB -0.168 31.634 31.700 0.170 0.000 0.782 71 I N -5.489 115.165 120.570 0.140 0.000 3.279 71 I HA 0.522 4.692 4.170 0.000 0.000 0.315 71 I C -1.401 174.776 176.117 0.101 0.000 1.187 71 I CA -1.353 59.982 61.300 0.059 0.000 0.953 71 I CB 2.128 40.168 38.000 0.067 0.000 1.279 71 I HN -0.458 nan 8.210 nan 0.000 0.465 72 D N 4.283 124.686 120.400 0.005 0.000 2.428 72 D HA 0.332 4.972 4.640 0.000 0.000 0.221 72 D C -2.410 173.922 176.300 0.054 0.000 1.123 72 D CA -0.863 53.166 54.000 0.048 0.000 0.869 72 D CB 1.157 41.960 40.800 0.005 0.000 1.032 72 D HN 0.355 nan 8.370 nan 0.000 0.506 73 P HA 0.214 nan 4.420 nan 0.000 0.281 73 P C -2.182 175.127 177.300 0.015 0.000 1.286 73 P CA -1.490 61.598 63.100 -0.020 0.000 0.772 73 P CB 1.361 32.967 31.700 -0.157 0.000 0.862 74 P HA -0.079 nan 4.420 nan 0.000 0.218 74 P C -0.026 177.342 177.300 0.113 0.000 1.148 74 P CA 1.544 64.687 63.100 0.071 0.000 0.822 74 P CB 0.360 32.102 31.700 0.069 0.000 0.784 75 E N -1.816 118.454 120.200 0.117 0.000 2.367 75 E HA 0.483 4.833 4.350 0.000 0.000 0.273 75 E C -1.450 175.153 176.600 0.005 0.000 0.903 75 E CA -0.958 55.537 56.400 0.158 0.000 0.764 75 E CB 2.785 32.768 29.700 0.472 0.000 1.252 75 E HN -0.394 nan 8.360 nan 0.000 0.446 76 V N 1.844 121.584 119.914 -0.290 0.000 2.531 76 V HA 0.457 4.577 4.120 0.000 0.000 0.301 76 V C -1.249 174.520 176.094 -0.541 0.000 1.034 76 V CA -0.832 61.282 62.300 -0.309 0.000 0.865 76 V CB 0.718 32.336 31.823 -0.341 0.000 0.995 76 V HN 0.608 nan 8.190 nan 0.000 0.424 77 W N 1.959 123.030 121.300 -0.381 0.000 2.736 77 W HA 0.854 5.514 4.660 0.000 0.000 0.355 77 W C 0.437 176.649 176.519 -0.513 0.000 1.102 77 W CA -0.626 56.469 57.345 -0.416 0.000 1.164 77 W CB 2.050 31.367 29.460 -0.238 0.000 1.422 77 W HN 0.771 nan 8.180 nan 0.000 0.572 78 G N -0.010 108.391 108.800 -0.665 0.000 2.619 78 G HA2 0.523 4.484 3.960 0.000 0.000 0.296 78 G HA3 0.523 4.484 3.960 0.000 0.000 0.296 78 G C -1.708 172.785 174.900 -0.679 0.000 1.334 78 G CA -0.781 43.820 45.100 -0.832 0.000 0.934 78 G HN 0.302 nan 8.290 nan 0.000 0.476 79 S N -0.469 115.144 115.700 -0.146 0.000 2.774 79 S HA 0.662 5.132 4.470 0.000 0.000 0.297 79 S C 0.464 175.225 174.600 0.269 0.000 1.143 79 S CA -0.080 58.182 58.200 0.104 0.000 1.090 79 S CB 0.435 63.672 63.200 0.063 0.000 1.019 79 S HN 1.139 nan 8.310 nan 0.000 0.482 80 G N 2.375 111.426 108.800 0.417 0.000 2.562 80 G HA2 0.565 4.525 3.960 0.000 0.000 0.275 80 G HA3 0.565 4.525 3.960 0.000 0.000 0.275 80 G C 0.245 175.290 174.900 0.242 0.000 1.196 80 G CA -0.806 44.492 45.100 0.330 0.000 0.908 80 G HN 1.089 nan 8.290 nan 0.000 0.524 81 I N -0.700 120.007 120.570 0.228 0.000 6.833 81 I HA -0.292 3.878 4.170 0.000 0.000 0.126 81 I C 1.379 177.615 176.117 0.198 0.000 1.810 81 I CA 0.537 61.980 61.300 0.240 0.000 2.119 81 I CB -1.831 36.328 38.000 0.265 0.000 3.512 81 I HN 0.426 nan 8.210 nan 0.000 0.194 82 S N -1.562 114.278 115.700 0.233 0.000 2.512 82 S HA 0.225 4.695 4.470 0.000 0.000 0.216 82 S C 0.347 174.976 174.600 0.048 0.000 1.006 82 S CA -0.074 58.190 58.200 0.108 0.000 0.915 82 S CB 0.205 63.463 63.200 0.097 0.000 0.824 82 S HN 0.481 nan 8.310 nan 0.000 0.497 83 Y N 2.168 122.524 120.300 0.092 0.000 2.458 83 Y HA 0.496 5.046 4.550 0.000 0.000 0.322 83 Y C 0.772 176.775 175.900 0.171 0.000 1.259 83 Y CA -1.395 56.768 58.100 0.106 0.000 1.302 83 Y CB 0.373 38.898 38.460 0.108 0.000 1.314 83 Y HN -0.028 nan 8.280 nan 0.000 0.509 84 E N 2.922 123.312 120.200 0.316 0.000 2.415 84 E HA 0.123 4.473 4.350 0.000 0.000 0.263 84 E C -0.750 176.020 176.600 0.283 0.000 0.995 84 E CA 0.357 56.940 56.400 0.305 0.000 0.915 84 E CB 0.308 30.125 29.700 0.196 0.000 0.951 84 E HN 0.570 nan 8.360 nan 0.000 0.449 85 M N -0.109 119.637 119.600 0.243 0.000 2.365 85 M HA 0.566 5.046 4.480 0.000 0.000 0.287 85 M C -0.882 175.366 176.300 -0.086 0.000 1.154 85 M CA -1.048 54.286 55.300 0.058 0.000 0.941 85 M CB 1.741 34.364 32.600 0.039 0.000 1.704 85 M HN 0.240 nan 8.290 nan 0.000 0.479 86 A N 2.334 125.121 122.820 -0.055 0.000 2.407 86 A HA 0.484 4.804 4.320 0.000 0.000 0.248 86 A C 0.019 177.521 177.584 -0.137 0.000 1.082 86 A CA -0.452 51.539 52.037 -0.077 0.000 0.785 86 A CB 0.306 19.286 19.000 -0.033 0.000 1.020 86 A HN 0.927 nan 8.150 nan 0.000 0.489 87 R N 1.898 122.311 120.500 -0.145 0.000 2.540 87 R HA 0.029 4.369 4.340 0.000 0.000 0.317 87 R C -0.599 175.628 176.300 -0.120 0.000 1.233 87 R CA 0.386 56.397 56.100 -0.149 0.000 1.003 87 R CB -0.183 30.044 30.300 -0.122 0.000 1.034 87 R HN 0.689 nan 8.270 nan 0.000 0.483 88 E N 2.537 122.672 120.200 -0.108 0.000 2.223 88 E HA 0.036 4.386 4.350 0.000 0.000 0.282 88 E C 0.604 177.119 176.600 -0.141 0.000 1.046 88 E CA -0.358 55.989 56.400 -0.088 0.000 0.857 88 E CB 0.902 30.581 29.700 -0.036 0.000 1.055 88 E HN 0.233 nan 8.360 nan 0.000 0.409 89 R N 2.112 122.447 120.500 -0.275 0.000 2.307 89 R HA -0.012 4.329 4.340 0.000 0.000 0.199 89 R C -0.221 175.649 176.300 -0.715 0.000 1.000 89 R CA 0.512 56.298 56.100 -0.524 0.000 1.023 89 R CB 0.042 29.916 30.300 -0.711 0.000 0.908 89 R HN 0.500 nan 8.270 nan 0.000 0.473 90 Y N 0.219 120.518 120.300 -0.002 0.000 2.863 90 Y HA 0.272 4.822 4.550 0.000 0.000 0.348 90 Y C 0.018 175.921 175.900 0.006 0.000 1.028 90 Y CA -0.983 57.118 58.100 0.001 0.000 1.213 90 Y CB 0.767 39.227 38.460 -0.000 0.000 1.120 90 Y HN -0.213 nan 8.280 nan 0.000 0.598 91 S N 1.443 117.198 115.700 0.091 0.000 2.575 91 S HA -0.071 4.399 4.470 0.000 0.000 0.295 91 S C 0.396 175.052 174.600 0.092 0.000 1.267 91 S CA -0.273 57.973 58.200 0.077 0.000 1.074 91 S CB 0.211 63.446 63.200 0.057 0.000 0.829 91 S HN 0.655 nan 8.310 nan 0.000 0.497 92 E N 1.796 122.046 120.200 0.082 0.000 2.568 92 E HA -0.125 4.226 4.350 0.000 0.000 0.262 92 E C 0.378 177.015 176.600 0.063 0.000 0.961 92 E CA 0.185 56.626 56.400 0.068 0.000 0.945 92 E CB 0.363 30.101 29.700 0.062 0.000 0.924 92 E HN 0.633 nan 8.360 nan 0.000 0.467 93 E N 4.339 124.568 120.200 0.048 0.000 2.467 93 E HA -0.070 4.281 4.350 0.000 0.000 0.321 93 E C -0.308 176.314 176.600 0.037 0.000 1.388 93 E CA 0.123 56.547 56.400 0.040 0.000 1.508 93 E CB -0.145 29.573 29.700 0.029 0.000 1.250 93 E HN 0.467 nan 8.360 nan 0.000 0.500 94 N N 0.412 119.141 118.700 0.047 0.000 2.351 94 N HA -0.094 4.646 4.740 0.000 0.000 0.327 94 N C -0.102 175.447 175.510 0.065 0.000 0.832 94 N CA 0.689 53.769 53.050 0.050 0.000 0.596 94 N CB 0.404 38.920 38.487 0.049 0.000 2.321 94 N HN 0.174 nan 8.380 nan 0.000 1.009 95 V N 1.903 121.869 119.914 0.088 0.000 2.788 95 V HA 0.604 4.724 4.120 0.000 0.000 0.307 95 V C 0.924 177.053 176.094 0.058 0.000 1.069 95 V CA -0.487 61.883 62.300 0.116 0.000 1.173 95 V CB 0.191 32.125 31.823 0.184 0.000 0.925 95 V HN 0.278 nan 8.190 nan 0.000 0.492 96 A N 5.402 128.234 122.820 0.020 0.000 2.462 96 A HA 0.552 4.872 4.320 0.000 0.000 0.243 96 A C 0.410 177.967 177.584 -0.046 0.000 1.076 96 A CA -0.088 51.929 52.037 -0.033 0.000 0.773 96 A CB 0.056 19.007 19.000 -0.081 0.000 1.010 96 A HN 1.195 nan 8.150 nan 0.000 0.493 97 K N 1.345 121.724 120.400 -0.035 0.000 2.536 97 K HA 0.711 5.032 4.320 0.000 0.000 0.269 97 K C -1.791 174.793 176.600 -0.028 0.000 0.965 97 K CA -0.666 55.604 56.287 -0.029 0.000 0.860 97 K CB 1.583 34.081 32.500 -0.002 0.000 1.423 97 K HN 0.455 nan 8.250 nan 0.000 0.438 98 I N 2.599 123.154 120.570 -0.024 0.000 2.439 98 I HA 0.187 4.357 4.170 0.000 0.000 0.285 98 I C -0.041 176.070 176.117 -0.010 0.000 1.021 98 I CA -1.136 60.152 61.300 -0.020 0.000 1.091 98 I CB 1.470 39.455 38.000 -0.025 0.000 1.242 98 I HN 0.499 nan 8.210 nan 0.000 0.439 99 L N 6.270 127.489 121.223 -0.006 0.000 3.678 99 L HA -0.281 4.060 4.340 0.000 0.000 0.425 99 L C 1.413 178.283 176.870 0.000 0.000 1.240 99 L CA 1.437 56.276 54.840 -0.002 0.000 0.876 99 L CB -2.387 39.672 42.059 -0.001 0.000 1.766 99 L HN 1.184 nan 8.230 nan 0.000 0.917 100 G N -1.000 107.801 108.800 0.001 0.000 2.347 100 G HA2 -0.371 3.590 3.960 0.000 0.000 0.247 100 G HA3 -0.371 3.590 3.960 0.000 0.000 0.247 100 G C 0.580 175.484 174.900 0.005 0.000 1.037 100 G CA 0.677 45.780 45.100 0.005 0.000 0.622 100 G HN 0.483 nan 8.290 nan 0.000 0.521 101 K N 1.686 122.088 120.400 0.002 0.000 2.258 101 K HA 0.495 4.815 4.320 0.000 0.000 0.284 101 K C 0.536 177.138 176.600 0.004 0.000 1.051 101 K CA 0.191 56.480 56.287 0.004 0.000 0.923 101 K CB 0.570 33.073 32.500 0.005 0.000 1.046 101 K HN 0.105 nan 8.250 nan 0.000 0.474 102 T N 3.482 118.046 114.554 0.017 0.000 2.932 102 T HA 0.047 4.397 4.350 0.000 0.000 0.312 102 T C 1.821 176.511 174.700 -0.017 0.000 1.071 102 T CA -0.232 61.880 62.100 0.019 0.000 1.128 102 T CB 0.250 69.170 68.868 0.087 0.000 0.984 102 T HN 0.608 nan 8.240 nan 0.000 0.549 103 I N 1.948 122.444 120.570 -0.124 0.000 2.264 103 I HA -0.158 4.012 4.170 0.000 0.000 0.248 103 I C 1.456 177.465 176.117 -0.180 0.000 1.111 103 I CA 1.546 62.718 61.300 -0.213 0.000 1.382 103 I CB -0.655 37.121 38.000 -0.372 0.000 1.060 103 I HN 0.633 nan 8.210 nan 0.000 0.418 104 Y N 2.210 122.531 120.300 0.036 0.000 2.293 104 Y HA -0.142 4.409 4.550 0.000 0.000 0.291 104 Y C 2.746 178.696 175.900 0.083 0.000 1.137 104 Y CA 1.569 59.703 58.100 0.057 0.000 1.202 104 Y CB -0.498 37.990 38.460 0.047 0.000 0.990 104 Y HN 0.471 nan 8.280 nan 0.000 0.537 105 E N -0.080 120.230 120.200 0.183 0.000 2.474 105 E HA -0.033 4.317 4.350 0.000 0.000 0.194 105 E C 1.596 178.274 176.600 0.131 0.000 1.041 105 E CA 0.184 56.662 56.400 0.130 0.000 0.874 105 E CB -0.044 29.670 29.700 0.024 0.000 0.914 105 E HN 0.343 nan 8.360 nan 0.000 0.498 106 K N 0.859 121.311 120.400 0.087 0.000 2.062 106 K HA -0.022 4.298 4.320 0.000 0.000 0.205 106 K C 2.115 178.761 176.600 0.076 0.000 1.051 106 K CA 1.053 57.377 56.287 0.062 0.000 0.941 106 K CB 0.113 32.622 32.500 0.016 0.000 0.719 106 K HN -0.008 nan 8.250 nan 0.000 0.440 107 V N 0.864 120.827 119.914 0.082 0.000 2.287 107 V HA -0.298 3.822 4.120 0.000 0.000 0.248 107 V C 2.003 178.157 176.094 0.099 0.000 1.053 107 V CA 1.808 64.153 62.300 0.075 0.000 1.027 107 V CB -0.589 31.293 31.823 0.098 0.000 0.646 107 V HN 0.306 nan 8.190 nan 0.000 0.447 108 Y N 1.238 121.565 120.300 0.045 0.000 2.139 108 Y HA -0.301 4.250 4.550 0.000 0.000 0.282 108 Y C 2.278 178.189 175.900 0.019 0.000 1.179 108 Y CA 2.314 60.439 58.100 0.043 0.000 1.161 108 Y CB -0.047 38.446 38.460 0.055 0.000 0.970 108 Y HN 0.358 nan 8.280 nan 0.000 0.511 109 D N -0.388 120.114 120.400 0.171 0.000 2.360 109 D HA 0.193 4.834 4.640 0.000 0.000 0.210 109 D C 0.645 176.956 176.300 0.019 0.000 1.047 109 D CA 0.639 54.692 54.000 0.089 0.000 0.854 109 D CB -0.158 40.715 40.800 0.122 0.000 0.936 109 D HN 0.272 nan 8.370 nan 0.000 0.514 110 A N 0.948 123.771 122.820 0.005 0.000 2.366 110 A HA 0.251 4.571 4.320 0.000 0.000 0.249 110 A C 1.811 179.362 177.584 -0.055 0.000 1.084 110 A CA -0.223 51.802 52.037 -0.021 0.000 0.794 110 A CB 0.677 19.660 19.000 -0.028 0.000 1.034 110 A HN 0.020 nan 8.150 nan 0.000 0.491 111 V N 0.138 120.026 119.914 -0.043 0.000 2.358 111 V HA -0.024 4.096 4.120 0.000 0.000 0.246 111 V C 1.213 177.201 176.094 -0.177 0.000 1.047 111 V CA 1.741 64.015 62.300 -0.044 0.000 1.035 111 V CB -0.913 30.930 31.823 0.033 0.000 0.658 111 V HN 0.779 nan 8.190 nan 0.000 0.452 112 R N 2.830 123.195 120.500 -0.225 0.000 2.347 112 R HA 0.356 4.696 4.340 0.000 0.000 0.304 112 R C -2.463 173.599 176.300 -0.395 0.000 1.072 112 R CA -1.573 54.227 56.100 -0.499 0.000 0.980 112 R CB 0.878 31.042 30.300 -0.227 0.000 0.986 112 R HN 0.411 nan 8.270 nan 0.000 0.448 113 P HA 0.109 nan 4.420 nan 0.000 0.281 113 P C -1.284 175.955 177.300 -0.101 0.000 1.264 113 P CA -0.555 62.405 63.100 -0.233 0.000 0.824 113 P CB 0.840 32.413 31.700 -0.211 0.000 1.092 114 E N 0.966 121.183 120.200 0.028 0.000 2.324 114 E HA 0.241 4.592 4.350 0.000 0.000 0.271 114 E C -0.751 175.968 176.600 0.198 0.000 1.028 114 E CA -0.208 56.277 56.400 0.141 0.000 0.890 114 E CB 0.111 29.939 29.700 0.213 0.000 1.004 114 E HN 0.227 nan 8.360 nan 0.000 0.431 115 I N 6.495 127.208 120.570 0.239 0.000 2.499 115 I HA 0.324 4.494 4.170 0.000 0.000 0.288 115 I C -0.673 175.698 176.117 0.423 0.000 1.048 115 I CA -0.685 60.768 61.300 0.255 0.000 1.062 115 I CB 0.841 38.957 38.000 0.195 0.000 1.238 115 I HN 0.444 nan 8.210 nan 0.000 0.426 116 F N 4.548 124.687 119.950 0.317 0.000 2.599 116 F HA 0.634 5.161 4.527 0.000 0.000 0.311 116 F C -1.096 174.762 175.800 0.098 0.000 1.076 116 F CA -1.382 56.756 58.000 0.229 0.000 0.937 116 F CB 1.394 40.465 39.000 0.119 0.000 1.282 116 F HN 0.235 nan 8.300 nan 0.000 0.460 117 F N 3.268 123.073 119.950 -0.242 0.000 2.467 117 F HA 0.381 4.908 4.527 0.000 0.000 0.362 117 F C 0.901 176.546 175.800 -0.258 0.000 1.090 117 F CA 0.009 57.525 58.000 -0.806 0.000 1.202 117 F CB 1.271 39.704 39.000 -0.945 0.000 1.113 117 F HN 0.752 nan 8.300 nan 0.000 0.541 118 K N 4.527 124.381 120.400 -0.911 0.000 2.286 118 K HA 0.591 4.911 4.320 0.000 0.000 0.203 118 K C -0.817 175.465 176.600 -0.530 0.000 1.078 118 K CA 0.858 56.889 56.287 -0.427 0.000 0.957 118 K CB 0.522 32.839 32.500 -0.305 0.000 1.018 118 K HN 0.657 nan 8.250 nan 0.000 0.484 119 A N -0.554 121.714 122.820 -0.920 0.000 2.586 119 A HA 0.518 4.838 4.320 0.000 0.000 0.291 119 A C -0.940 176.425 177.584 -0.365 0.000 1.062 119 A CA -0.371 51.386 52.037 -0.468 0.000 0.666 119 A CB 0.548 19.399 19.000 -0.248 0.000 1.281 119 A HN 0.235 nan 8.150 nan 0.000 0.421 120 T N -1.079 113.453 114.554 -0.036 0.000 2.936 120 T HA 0.691 5.041 4.350 0.000 0.000 0.282 120 T C -1.881 172.840 174.700 0.034 0.000 1.003 120 T CA -1.486 60.652 62.100 0.064 0.000 1.005 120 T CB 1.371 70.315 68.868 0.126 0.000 1.097 120 T HN 0.308 nan 8.240 nan 0.000 0.532 121 P HA -0.158 nan 4.420 nan 0.000 0.215 121 P C 1.359 178.702 177.300 0.071 0.000 1.153 121 P CA 1.312 64.459 63.100 0.078 0.000 0.853 121 P CB -0.213 31.534 31.700 0.079 0.000 0.788 122 N N 0.258 118.995 118.700 0.063 0.000 2.520 122 N HA -0.150 4.590 4.740 0.000 0.000 0.185 122 N C 1.464 176.994 175.510 0.034 0.000 1.068 122 N CA 0.803 53.885 53.050 0.054 0.000 0.911 122 N CB -0.610 37.910 38.487 0.054 0.000 0.961 122 N HN 0.226 nan 8.380 nan 0.000 0.446 123 R N -0.548 119.965 120.500 0.022 0.000 2.317 123 R HA 0.224 4.564 4.340 0.000 0.000 0.208 123 R C -0.031 176.250 176.300 -0.033 0.000 0.914 123 R CA -0.098 55.993 56.100 -0.015 0.000 1.060 123 R CB 0.265 30.543 30.300 -0.038 0.000 1.015 123 R HN 0.172 nan 8.270 nan 0.000 0.498 124 C N 1.210 120.518 119.300 0.014 0.000 2.366 124 C HA 0.593 5.053 4.460 0.000 0.000 0.345 124 C C 0.526 175.508 174.990 -0.014 0.000 1.209 124 C CA -0.984 58.059 59.018 0.042 0.000 2.050 124 C CB 1.350 29.213 27.740 0.204 0.000 2.359 124 C HN 0.193 nan 8.230 nan 0.000 0.527 125 V N 0.860 120.736 119.914 -0.065 0.000 3.074 125 V HA 1.069 5.189 4.120 0.000 0.000 0.314 125 V C 0.014 175.974 176.094 -0.222 0.000 1.117 125 V CA -0.097 62.132 62.300 -0.119 0.000 1.014 125 V CB 1.433 33.202 31.823 -0.091 0.000 1.057 125 V HN 1.038 nan 8.190 nan 0.000 0.438 126 G N -0.506 108.165 108.800 -0.215 0.000 3.075 126 G HA2 0.486 4.447 3.960 0.000 0.000 0.253 126 G HA3 0.486 4.447 3.960 0.000 0.000 0.253 126 G C -0.990 173.839 174.900 -0.119 0.000 1.353 126 G CA -0.916 44.043 45.100 -0.235 0.000 1.051 126 G HN 1.242 nan 8.290 nan 0.000 0.553 127 H N -0.788 118.200 119.070 -0.137 0.000 3.070 127 H HA 0.351 4.908 4.556 0.000 0.000 0.313 127 H C 1.509 176.707 175.328 -0.218 0.000 0.997 127 H CA 1.804 57.801 56.048 -0.086 0.000 1.438 127 H CB 0.344 30.123 29.762 0.029 0.000 1.455 127 H HN 1.183 nan 8.280 nan 0.000 0.575 128 G N 3.521 111.788 108.800 -0.888 0.000 2.205 128 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 128 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 128 G C 0.178 174.629 174.900 -0.749 0.000 0.980 128 G CA 0.367 44.582 45.100 -1.475 0.000 0.632 128 G HN 0.657 nan 8.290 nan 0.000 0.533 129 E N 0.274 120.227 120.200 -0.413 0.000 2.248 129 E HA 0.650 5.000 4.350 0.000 0.000 0.272 129 E C 0.393 176.875 176.600 -0.198 0.000 1.008 129 E CA -0.240 56.010 56.400 -0.249 0.000 0.856 129 E CB 1.492 31.095 29.700 -0.160 0.000 1.120 129 E HN 0.590 nan 8.360 nan 0.000 0.397 130 A N 2.872 125.610 122.820 -0.138 0.000 2.362 130 A HA 0.345 4.665 4.320 0.000 0.000 0.276 130 A C 0.294 177.842 177.584 -0.060 0.000 1.153 130 A CA -0.441 51.538 52.037 -0.095 0.000 0.813 130 A CB -0.409 18.550 19.000 -0.068 0.000 1.081 130 A HN 0.620 nan 8.150 nan 0.000 0.507 131 I N 0.088 120.631 120.570 -0.046 0.000 2.886 131 I HA 0.720 4.890 4.170 0.000 0.000 0.299 131 I C 0.302 176.435 176.117 0.027 0.000 1.044 131 I CA -0.639 60.651 61.300 -0.015 0.000 1.310 131 I CB 1.428 39.421 38.000 -0.012 0.000 1.441 131 I HN 0.575 nan 8.210 nan 0.000 0.578 132 A N 3.939 126.814 122.820 0.092 0.000 2.374 132 A HA 0.740 5.060 4.320 0.000 0.000 0.317 132 A C -0.693 177.020 177.584 0.216 0.000 1.094 132 A CA -0.637 51.492 52.037 0.153 0.000 0.765 132 A CB 1.637 20.761 19.000 0.206 0.000 1.268 132 A HN 0.564 nan 8.150 nan 0.000 0.438 133 V N 2.561 122.530 119.914 0.092 0.000 2.427 133 V HA 0.317 4.437 4.120 0.000 0.000 0.286 133 V C 0.605 176.638 176.094 -0.101 0.000 1.034 133 V CA -0.627 61.680 62.300 0.013 0.000 0.893 133 V CB 1.234 33.054 31.823 -0.004 0.000 0.982 133 V HN 0.973 nan 8.190 nan 0.000 0.452 134 R N 2.288 122.597 120.500 -0.318 0.000 2.756 134 R HA 0.047 4.388 4.340 0.000 0.000 0.264 134 R C 1.647 177.838 176.300 -0.182 0.000 1.026 134 R CA 0.557 56.432 56.100 -0.375 0.000 1.121 134 R CB 0.336 30.308 30.300 -0.546 0.000 0.999 134 R HN 0.944 nan 8.270 nan 0.000 0.449 135 S N 0.422 116.039 115.700 -0.138 0.000 2.442 135 S HA -0.143 4.327 4.470 0.000 0.000 0.236 135 S C 0.819 175.370 174.600 -0.081 0.000 1.007 135 S CA 1.354 59.503 58.200 -0.085 0.000 0.965 135 S CB -0.089 63.072 63.200 -0.065 0.000 0.773 135 S HN 0.783 nan 8.310 nan 0.000 0.504 136 D N 0.411 120.748 120.400 -0.106 0.000 2.559 136 D HA 0.337 4.977 4.640 0.000 0.000 0.234 136 D C -0.224 176.026 176.300 -0.084 0.000 1.226 136 D CA -0.361 53.585 54.000 -0.089 0.000 0.830 136 D CB 0.010 40.749 40.800 -0.101 0.000 1.028 136 D HN 0.226 nan 8.370 nan 0.000 0.492 137 S N -0.265 115.388 115.700 -0.079 0.000 2.473 137 S HA 0.393 4.863 4.470 0.000 0.000 0.307 137 S C -0.074 174.531 174.600 0.008 0.000 1.094 137 S CA -0.525 57.650 58.200 -0.043 0.000 1.070 137 S CB 1.526 64.677 63.200 -0.083 0.000 1.019 137 S HN -0.022 nan 8.310 nan 0.000 0.480 138 E N 2.683 122.922 120.200 0.064 0.000 2.548 138 E HA 0.255 4.605 4.350 0.000 0.000 0.206 138 E C -1.247 175.490 176.600 0.228 0.000 1.005 138 E CA 0.057 56.517 56.400 0.100 0.000 0.951 138 E CB 0.608 30.348 29.700 0.067 0.000 1.035 138 E HN 0.573 nan 8.360 nan 0.000 0.470 139 W N 0.958 122.247 121.300 -0.018 0.000 1.896 139 W HA 0.288 4.948 4.660 0.000 0.000 0.302 139 W C -1.322 175.190 176.519 -0.012 0.000 1.016 139 W CA -0.648 56.691 57.345 -0.010 0.000 1.200 139 W CB 0.255 29.710 29.460 -0.009 0.000 1.226 139 W HN -0.352 nan 8.180 nan 0.000 0.308 140 T N 5.045 119.545 114.554 -0.089 0.000 2.767 140 T HA 0.651 5.001 4.350 0.000 0.000 0.284 140 T C -0.287 174.275 174.700 -0.229 0.000 0.973 140 T CA -0.222 61.768 62.100 -0.184 0.000 0.996 140 T CB 1.027 69.861 68.868 -0.057 0.000 0.927 140 T HN 0.146 nan 8.240 nan 0.000 0.456 141 L N 5.702 126.728 121.223 -0.329 0.000 2.346 141 L HA 0.525 4.865 4.340 0.000 0.000 0.274 141 L C -2.172 174.600 176.870 -0.164 0.000 1.007 141 L CA -2.630 52.047 54.840 -0.272 0.000 0.818 141 L CB 2.429 44.239 42.059 -0.414 0.000 1.284 141 L HN 0.359 nan 8.230 nan 0.000 0.424 142 P HA 0.159 nan 4.420 nan 0.000 0.279 142 P C -1.277 175.976 177.300 -0.079 0.000 1.239 142 P CA -0.357 62.706 63.100 -0.062 0.000 0.789 142 P CB 0.929 32.614 31.700 -0.024 0.000 0.933 143 E N 3.694 123.868 120.200 -0.044 0.000 2.207 143 E HA 0.275 4.625 4.350 0.000 0.000 0.250 143 E C -2.258 174.345 176.600 0.005 0.000 0.890 143 E CA -2.246 54.133 56.400 -0.035 0.000 0.749 143 E CB 1.430 31.117 29.700 -0.023 0.000 1.193 143 E HN 0.374 nan 8.360 nan 0.000 0.423 144 P HA 0.081 nan 4.420 nan 0.000 0.282 144 P C -0.860 176.465 177.300 0.042 0.000 1.274 144 P CA 0.037 63.158 63.100 0.035 0.000 0.770 144 P CB 0.937 32.662 31.700 0.041 0.000 0.867 145 E N 1.884 122.128 120.200 0.073 0.000 2.367 145 E HA 0.374 4.724 4.350 0.000 0.000 0.273 145 E C -0.879 175.789 176.600 0.114 0.000 0.903 145 E CA -1.284 55.181 56.400 0.107 0.000 0.764 145 E CB 1.906 31.673 29.700 0.111 0.000 1.252 145 E HN 0.240 nan 8.360 nan 0.000 0.446 146 L N 1.805 123.112 121.223 0.140 0.000 2.367 146 L HA 0.488 4.828 4.340 0.000 0.000 0.275 146 L C -0.838 176.097 176.870 0.109 0.000 1.129 146 L CA 0.297 55.213 54.840 0.126 0.000 0.839 146 L CB 0.608 42.739 42.059 0.122 0.000 1.133 146 L HN 0.689 nan 8.230 nan 0.000 0.453 147 A N 4.930 127.806 122.820 0.093 0.000 2.374 147 A HA 0.789 5.109 4.320 0.000 0.000 0.317 147 A C -1.033 176.547 177.584 -0.006 0.000 1.094 147 A CA -0.253 51.796 52.037 0.021 0.000 0.765 147 A CB 1.686 20.666 19.000 -0.034 0.000 1.268 147 A HN 0.968 nan 8.150 nan 0.000 0.438 148 V N -0.177 119.676 119.914 -0.102 0.000 2.628 148 V HA 0.793 4.913 4.120 0.000 0.000 0.306 148 V C -0.312 175.651 176.094 -0.217 0.000 1.045 148 V CA -0.815 61.341 62.300 -0.240 0.000 0.905 148 V CB 1.224 32.861 31.823 -0.310 0.000 0.997 148 V HN 0.632 nan 8.190 nan 0.000 0.436 149 V N 5.184 124.956 119.914 -0.237 0.000 2.432 149 V HA 0.478 4.598 4.120 0.000 0.000 0.275 149 V C -0.135 175.859 176.094 -0.167 0.000 1.043 149 V CA -0.298 61.892 62.300 -0.183 0.000 0.925 149 V CB 0.943 32.679 31.823 -0.146 0.000 0.985 149 V HN 0.691 nan 8.190 nan 0.000 0.466 150 L N 4.674 125.817 121.223 -0.133 0.000 2.334 150 L HA 0.598 4.938 4.340 0.000 0.000 0.273 150 L C 0.054 176.874 176.870 -0.084 0.000 1.013 150 L CA -0.472 54.300 54.840 -0.114 0.000 0.816 150 L CB 1.790 43.779 42.059 -0.115 0.000 1.278 150 L HN 0.856 nan 8.230 nan 0.000 0.431 151 D N -0.610 119.747 120.400 -0.073 0.000 2.506 151 D HA 0.173 4.813 4.640 0.000 0.000 0.272 151 D C 0.959 177.224 176.300 -0.058 0.000 1.214 151 D CA 0.048 54.016 54.000 -0.054 0.000 1.067 151 D CB 0.432 41.206 40.800 -0.043 0.000 1.117 151 D HN 0.442 nan 8.370 nan 0.000 0.578 152 S N -0.608 115.065 115.700 -0.046 0.000 2.447 152 S HA -0.157 4.313 4.470 0.000 0.000 0.233 152 S C 1.036 175.600 174.600 -0.060 0.000 1.006 152 S CA 0.431 58.602 58.200 -0.049 0.000 0.957 152 S CB -0.546 62.633 63.200 -0.034 0.000 0.773 152 S HN 0.469 nan 8.310 nan 0.000 0.507 153 N N 1.493 120.160 118.700 -0.055 0.000 2.461 153 N HA 0.195 4.935 4.740 0.000 0.000 0.188 153 N C 1.324 176.793 175.510 -0.068 0.000 1.134 153 N CA 0.797 53.812 53.050 -0.058 0.000 0.878 153 N CB 0.079 38.538 38.487 -0.047 0.000 0.972 153 N HN 0.690 nan 8.380 nan 0.000 0.456 154 G N 0.672 109.425 108.800 -0.079 0.000 2.176 154 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 154 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 154 G C 0.176 175.028 174.900 -0.079 0.000 0.979 154 G CA 0.032 45.079 45.100 -0.088 0.000 0.641 154 G HN 0.401 nan 8.290 nan 0.000 0.530 155 K N 0.671 121.030 120.400 -0.069 0.000 2.350 155 K HA 0.439 4.760 4.320 0.000 0.000 0.279 155 K C 0.714 177.261 176.600 -0.088 0.000 1.027 155 K CA -0.579 55.670 56.287 -0.064 0.000 0.969 155 K CB 0.117 32.589 32.500 -0.047 0.000 0.954 155 K HN 0.260 nan 8.250 nan 0.000 0.474 156 I N 6.846 127.353 120.570 -0.105 0.000 2.421 156 I HA -0.060 4.110 4.170 0.000 0.000 0.291 156 I C 1.083 177.110 176.117 -0.150 0.000 1.089 156 I CA 0.004 61.196 61.300 -0.181 0.000 1.354 156 I CB 0.535 38.380 38.000 -0.258 0.000 1.413 156 I HN 0.641 nan 8.210 nan 0.000 0.513 157 L N 6.255 127.389 121.223 -0.148 0.000 2.446 157 L HA 0.314 4.654 4.340 0.000 0.000 0.219 157 L C 1.053 177.866 176.870 -0.096 0.000 1.116 157 L CA 0.125 54.914 54.840 -0.084 0.000 0.844 157 L CB -0.241 41.779 42.059 -0.065 0.000 0.970 157 L HN 0.839 nan 8.230 nan 0.000 0.457 158 G N -1.980 106.690 108.800 -0.216 0.000 2.313 158 G HA2 0.301 4.261 3.960 0.000 0.000 0.296 158 G HA3 0.301 4.261 3.960 0.000 0.000 0.296 158 G C -2.112 172.567 174.900 -0.368 0.000 1.356 158 G CA -0.709 44.281 45.100 -0.183 0.000 0.833 158 G HN -0.204 nan 8.290 nan 0.000 0.552 159 Y N -1.003 119.283 120.300 -0.023 0.000 2.562 159 Y HA 0.849 5.399 4.550 0.000 0.000 0.343 159 Y C 0.707 176.610 175.900 0.005 0.000 1.025 159 Y CA -0.359 57.728 58.100 -0.021 0.000 1.082 159 Y CB 2.857 41.301 38.460 -0.026 0.000 1.264 159 Y HN 0.781 nan 8.280 nan 0.000 0.478 160 T N 0.949 115.609 114.554 0.178 0.000 2.762 160 T HA 0.588 4.938 4.350 0.000 0.000 0.301 160 T C -1.599 173.190 174.700 0.148 0.000 1.299 160 T CA -0.629 61.566 62.100 0.158 0.000 1.005 160 T CB 0.804 69.779 68.868 0.179 0.000 1.377 160 T HN 0.474 nan 8.240 nan 0.000 0.504 161 I N 2.572 123.236 120.570 0.157 0.000 2.396 161 I HA 0.516 4.687 4.170 0.000 0.000 0.292 161 I C 0.006 176.228 176.117 0.175 0.000 0.999 161 I CA -0.507 60.877 61.300 0.141 0.000 1.310 161 I CB 1.449 39.522 38.000 0.121 0.000 1.404 161 I HN 0.555 nan 8.210 nan 0.000 0.496 162 M N 5.648 125.330 119.600 0.137 0.000 2.393 162 M HA 0.365 4.845 4.480 0.000 0.000 0.299 162 M C -1.670 174.691 176.300 0.101 0.000 1.103 162 M CA -0.566 54.818 55.300 0.141 0.000 0.910 162 M CB 2.049 34.699 32.600 0.084 0.000 1.659 162 M HN 0.416 nan 8.290 nan 0.000 0.445 163 D N 2.958 123.415 120.400 0.095 0.000 2.373 163 D HA 0.189 4.829 4.640 0.000 0.000 0.227 163 D C -1.380 174.943 176.300 0.039 0.000 1.091 163 D CA 0.024 54.058 54.000 0.058 0.000 0.840 163 D CB 1.079 41.907 40.800 0.046 0.000 1.060 163 D HN 0.559 nan 8.370 nan 0.000 0.502 164 D N 4.065 124.487 120.400 0.037 0.000 2.494 164 D HA 0.104 4.744 4.640 0.000 0.000 0.217 164 D C -0.562 175.745 176.300 0.010 0.000 1.153 164 D CA -0.515 53.508 54.000 0.038 0.000 0.954 164 D CB 0.323 41.180 40.800 0.095 0.000 1.034 164 D HN 0.018 nan 8.370 nan 0.000 0.518 165 V N 2.909 122.815 119.914 -0.014 0.000 2.479 165 V HA 0.201 4.321 4.120 0.000 0.000 0.281 165 V C 0.470 176.583 176.094 0.031 0.000 1.031 165 V CA -0.016 62.282 62.300 -0.003 0.000 1.038 165 V CB 0.856 32.685 31.823 0.010 0.000 0.981 165 V HN 0.470 nan 8.190 nan 0.000 0.478 166 S N 3.755 119.448 115.700 -0.012 0.000 2.659 166 S HA 0.599 5.069 4.470 0.000 0.000 0.312 166 S C 0.276 174.814 174.600 -0.102 0.000 1.114 166 S CA -0.433 57.741 58.200 -0.043 0.000 1.063 166 S CB 1.673 64.796 63.200 -0.127 0.000 0.996 166 S HN 0.990 nan 8.310 nan 0.000 0.478 167 A N 3.821 126.619 122.820 -0.037 0.000 2.906 167 A HA 0.216 4.536 4.320 0.000 0.000 0.289 167 A C 1.471 178.979 177.584 -0.126 0.000 1.675 167 A CA -0.319 51.659 52.037 -0.098 0.000 1.372 167 A CB -0.155 18.790 19.000 -0.092 0.000 1.091 167 A HN 0.694 nan 8.150 nan 0.000 0.579 168 R N 1.451 121.774 120.500 -0.296 0.000 2.148 168 R HA -0.134 4.206 4.340 0.000 0.000 0.227 168 R C 1.167 177.459 176.300 -0.013 0.000 1.103 168 R CA 1.537 57.429 56.100 -0.347 0.000 0.983 168 R CB -0.269 29.404 30.300 -1.045 0.000 0.874 168 R HN 0.883 nan 8.270 nan 0.000 0.451 169 D N 0.832 121.324 120.400 0.153 0.000 2.117 169 D HA -0.173 4.467 4.640 0.000 0.000 0.197 169 D C 2.072 178.474 176.300 0.170 0.000 0.987 169 D CA 0.943 55.112 54.000 0.282 0.000 0.829 169 D CB -0.731 40.234 40.800 0.275 0.000 0.961 169 D HN 0.206 nan 8.370 nan 0.000 0.460 170 L N 0.337 121.621 121.223 0.101 0.000 2.046 170 L HA -0.116 4.224 4.340 0.000 0.000 0.208 170 L C 2.800 179.804 176.870 0.223 0.000 1.077 170 L CA 1.509 56.422 54.840 0.123 0.000 0.747 170 L CB -0.638 41.439 42.059 0.031 0.000 0.896 170 L HN 0.088 nan 8.230 nan 0.000 0.432 171 E N 0.532 120.815 120.200 0.138 0.000 2.153 171 E HA -0.219 4.132 4.350 0.000 0.000 0.194 171 E C 2.197 178.897 176.600 0.166 0.000 0.988 171 E CA 1.082 57.561 56.400 0.132 0.000 0.811 171 E CB 0.093 29.830 29.700 0.062 0.000 0.746 171 E HN 0.463 nan 8.360 nan 0.000 0.466 172 A N 1.159 124.088 122.820 0.182 0.000 1.873 172 A HA -0.192 4.128 4.320 0.000 0.000 0.215 172 A C 1.912 179.595 177.584 0.165 0.000 1.186 172 A CA 1.440 53.593 52.037 0.195 0.000 0.616 172 A CB -0.484 18.655 19.000 0.232 0.000 0.823 172 A HN 0.292 nan 8.150 nan 0.000 0.442 173 E N -0.758 119.557 120.200 0.192 0.000 2.086 173 E HA -0.173 4.177 4.350 0.000 0.000 0.200 173 E C 0.168 176.839 176.600 0.118 0.000 1.012 173 E CA 1.147 57.668 56.400 0.202 0.000 0.812 173 E CB 0.005 29.904 29.700 0.332 0.000 0.743 173 E HN 0.496 nan 8.360 nan 0.000 0.453 174 N N -2.124 116.606 118.700 0.051 0.000 2.554 174 N HA 0.049 4.789 4.740 0.000 0.000 0.271 174 N C -2.524 172.875 175.510 -0.186 0.000 1.081 174 N CA -1.190 51.721 53.050 -0.232 0.000 0.994 174 N CB 1.688 39.701 38.487 -0.791 0.000 1.641 174 N HN -0.280 nan 8.380 nan 0.000 0.511 175 P HA -0.041 nan 4.420 nan 0.000 0.223 175 P C 1.297 178.529 177.300 -0.114 0.000 1.144 175 P CA 0.798 63.844 63.100 -0.090 0.000 0.783 175 P CB 0.519 32.144 31.700 -0.125 0.000 0.771 176 L N -2.465 118.625 121.223 -0.223 0.000 2.465 176 L HA -0.060 4.280 4.340 0.000 0.000 0.224 176 L C 1.784 178.604 176.870 -0.082 0.000 1.145 176 L CA 0.770 55.503 54.840 -0.180 0.000 0.834 176 L CB -0.917 41.006 42.059 -0.228 0.000 0.944 176 L HN -0.053 nan 8.230 nan 0.000 0.451 177 Y N -1.056 119.248 120.300 0.007 0.000 2.490 177 Y HA -0.011 4.539 4.550 0.000 0.000 0.281 177 Y C 1.894 177.795 175.900 0.001 0.000 1.174 177 Y CA -0.649 57.455 58.100 0.007 0.000 1.295 177 Y CB -0.474 37.991 38.460 0.009 0.000 1.062 177 Y HN 0.049 nan 8.280 nan 0.000 0.522 178 L N 1.686 122.969 121.223 0.100 0.000 2.021 178 L HA -0.176 4.164 4.340 0.000 0.000 0.215 178 L C -0.711 176.176 176.870 0.028 0.000 1.074 178 L CA 2.228 57.080 54.840 0.020 0.000 0.760 178 L CB -1.485 40.545 42.059 -0.048 0.000 0.889 178 L HN 0.030 nan 8.230 nan 0.000 0.433 179 P HA -0.187 nan 4.420 nan 0.000 0.216 179 P C 1.443 178.811 177.300 0.114 0.000 1.150 179 P CA 1.509 64.665 63.100 0.094 0.000 0.837 179 P CB -0.080 31.678 31.700 0.097 0.000 0.786 180 Q N -0.442 119.426 119.800 0.113 0.000 2.167 180 Q HA -0.109 4.232 4.340 0.000 0.000 0.202 180 Q C 2.258 178.319 176.000 0.101 0.000 0.970 180 Q CA 1.867 57.727 55.803 0.095 0.000 0.855 180 Q CB -0.523 28.242 28.738 0.045 0.000 0.911 180 Q HN 0.354 nan 8.270 nan 0.000 0.438 181 S N 0.130 115.885 115.700 0.092 0.000 2.406 181 S HA -0.014 4.456 4.470 0.000 0.000 0.228 181 S C 1.722 176.436 174.600 0.190 0.000 1.020 181 S CA 0.524 58.774 58.200 0.084 0.000 0.965 181 S CB 0.138 63.357 63.200 0.032 0.000 0.798 181 S HN 0.117 nan 8.310 nan 0.000 0.488 182 K N 0.713 121.198 120.400 0.142 0.000 2.308 182 K HA 0.392 4.712 4.320 0.000 0.000 0.197 182 K C 0.253 176.900 176.600 0.079 0.000 1.049 182 K CA 0.323 56.673 56.287 0.106 0.000 0.991 182 K CB 0.227 32.755 32.500 0.046 0.000 0.836 182 K HN 0.474 nan 8.250 nan 0.000 0.500 183 I N 2.060 122.730 120.570 0.167 0.000 2.405 183 I HA 0.259 4.429 4.170 0.000 0.000 0.280 183 I C -0.894 175.351 176.117 0.212 0.000 1.027 183 I CA -1.100 60.257 61.300 0.095 0.000 1.161 183 I CB 0.655 38.735 38.000 0.133 0.000 1.300 183 I HN 0.009 nan 8.210 nan 0.000 0.463 184 Y N 3.730 124.043 120.300 0.021 0.000 2.779 184 Y HA 0.734 5.284 4.550 0.000 0.000 0.340 184 Y C -0.594 175.314 175.900 0.014 0.000 1.252 184 Y CA -1.772 56.337 58.100 0.016 0.000 1.072 184 Y CB 0.612 39.075 38.460 0.005 0.000 1.343 184 Y HN 0.420 nan 8.280 nan 0.000 0.450 185 A N 1.127 124.053 122.820 0.176 0.000 2.545 185 A HA 0.432 4.752 4.320 0.000 0.000 0.253 185 A C 1.378 178.987 177.584 0.042 0.000 1.074 185 A CA 0.897 52.982 52.037 0.079 0.000 0.760 185 A CB -1.487 17.573 19.000 0.100 0.000 1.005 185 A HN 2.366 nan 8.150 nan 0.000 0.506 186 G N 0.859 109.620 108.800 -0.065 0.000 2.176 186 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 186 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 186 G C 0.923 175.691 174.900 -0.221 0.000 1.024 186 G CA 0.881 45.932 45.100 -0.081 0.000 0.755 186 G HN 2.216 nan 8.290 nan 0.000 0.507 187 C N -1.634 117.348 119.300 -0.531 0.000 2.626 187 C HA 0.695 5.155 4.460 0.000 0.000 0.266 187 C C 1.262 176.052 174.990 -0.333 0.000 1.317 187 C CA -0.719 57.803 59.018 -0.827 0.000 1.716 187 C CB -1.447 25.469 27.740 -1.375 0.000 1.819 187 C HN 1.218 nan 8.230 nan 0.000 0.578 188 C N 1.286 120.477 119.300 -0.182 0.000 2.985 188 C HA 0.789 5.250 4.460 0.000 0.000 0.332 188 C C -0.646 174.352 174.990 0.014 0.000 1.164 188 C CA 0.608 59.591 59.018 -0.059 0.000 1.347 188 C CB 0.872 28.582 27.740 -0.050 0.000 1.764 188 C HN 0.934 nan 8.230 nan 0.000 0.489 189 A N 4.354 127.219 122.820 0.075 0.000 2.459 189 A HA 0.936 5.256 4.320 0.000 0.000 0.296 189 A C -1.092 176.601 177.584 0.183 0.000 1.039 189 A CA -0.371 51.703 52.037 0.062 0.000 0.698 189 A CB 0.858 19.856 19.000 -0.003 0.000 1.261 189 A HN 1.754 nan 8.150 nan 0.000 0.405 190 F N 0.338 120.296 119.950 0.012 0.000 2.685 190 F HA 0.954 5.481 4.527 0.000 0.000 0.315 190 F C 0.400 176.233 175.800 0.055 0.000 1.126 190 F CA -0.290 57.728 58.000 0.030 0.000 0.950 190 F CB 1.018 40.025 39.000 0.012 0.000 1.360 190 F HN 1.930 nan 8.300 nan 0.000 0.469 191 G N 0.272 109.203 108.800 0.218 0.000 2.342 191 G HA2 0.025 3.985 3.960 0.000 0.000 0.220 191 G HA3 0.025 3.985 3.960 0.000 0.000 0.220 191 G C -2.795 172.168 174.900 0.106 0.000 1.243 191 G CA -0.317 44.853 45.100 0.117 0.000 1.083 191 G HN 0.628 nan 8.290 nan 0.000 0.500 192 P HA 0.137 nan 4.420 nan 0.000 0.223 192 P C 0.917 178.278 177.300 0.102 0.000 1.151 192 P CA 2.110 65.197 63.100 -0.022 0.000 0.787 192 P CB -0.081 31.422 31.700 -0.328 0.000 0.788 193 V N -3.891 116.102 119.914 0.132 0.000 3.102 193 V HA 0.571 4.691 4.120 0.000 0.000 0.312 193 V C -0.528 175.664 176.094 0.163 0.000 1.135 193 V CA -1.611 60.798 62.300 0.181 0.000 1.022 193 V CB 2.306 34.233 31.823 0.174 0.000 1.056 193 V HN -0.291 nan 8.190 nan 0.000 0.436 194 I N 2.876 123.532 120.570 0.143 0.000 2.330 194 I HA 0.498 4.668 4.170 0.000 0.000 0.289 194 I C -0.077 176.079 176.117 0.064 0.000 1.001 194 I CA -0.920 60.444 61.300 0.106 0.000 1.193 194 I CB 1.772 39.820 38.000 0.079 0.000 1.345 194 I HN 0.753 nan 8.210 nan 0.000 0.461 195 V N 2.956 122.919 119.914 0.082 0.000 2.509 195 V HA 0.516 4.637 4.120 0.000 0.000 0.284 195 V C 0.568 176.702 176.094 0.066 0.000 1.047 195 V CA -0.460 61.874 62.300 0.056 0.000 0.952 195 V CB 0.984 32.849 31.823 0.070 0.000 0.988 195 V HN 0.804 nan 8.190 nan 0.000 0.469 196 T N 1.722 116.266 114.554 -0.016 0.000 2.856 196 T HA 0.130 4.480 4.350 0.000 0.000 0.306 196 T C 1.335 176.120 174.700 0.142 0.000 1.062 196 T CA 0.515 62.612 62.100 -0.005 0.000 1.083 196 T CB 1.005 69.758 68.868 -0.192 0.000 0.984 196 T HN 0.962 nan 8.240 nan 0.000 0.542 197 S N 1.256 117.060 115.700 0.174 0.000 2.365 197 S HA -0.203 4.268 4.470 0.000 0.000 0.225 197 S C 1.720 176.448 174.600 0.214 0.000 1.039 197 S CA 1.944 60.297 58.200 0.256 0.000 1.033 197 S CB -0.979 62.317 63.200 0.160 0.000 0.887 197 S HN 0.963 nan 8.310 nan 0.000 0.447 198 D N 0.647 121.156 120.400 0.182 0.000 2.351 198 D HA -0.105 4.535 4.640 0.000 0.000 0.216 198 D C 1.431 177.787 176.300 0.095 0.000 0.968 198 D CA 0.660 54.741 54.000 0.135 0.000 0.899 198 D CB -0.588 40.306 40.800 0.158 0.000 0.907 198 D HN 0.426 nan 8.370 nan 0.000 0.514 199 E N -0.214 120.039 120.200 0.089 0.000 2.427 199 E HA 0.098 4.449 4.350 0.000 0.000 0.196 199 E C 0.430 177.026 176.600 -0.006 0.000 1.028 199 E CA 0.256 56.681 56.400 0.041 0.000 0.864 199 E CB 0.595 30.317 29.700 0.036 0.000 0.813 199 E HN 0.483 nan 8.360 nan 0.000 0.514 200 I N 1.567 122.119 120.570 -0.030 0.000 2.493 200 I HA 0.096 4.266 4.170 0.000 0.000 0.279 200 I C 0.977 177.037 176.117 -0.096 0.000 1.045 200 I CA -0.422 60.794 61.300 -0.140 0.000 1.106 200 I CB 1.586 39.342 38.000 -0.406 0.000 1.216 200 I HN -0.336 nan 8.210 nan 0.000 0.459 201 K N 2.584 122.949 120.400 -0.057 0.000 2.062 201 K HA 0.003 4.324 4.320 0.000 0.000 0.205 201 K C 0.619 177.202 176.600 -0.029 0.000 1.051 201 K CA 1.105 57.379 56.287 -0.022 0.000 0.941 201 K CB -0.115 32.380 32.500 -0.007 0.000 0.719 201 K HN 0.395 nan 8.250 nan 0.000 0.440 202 N N 0.692 119.357 118.700 -0.058 0.000 2.573 202 N HA 0.136 4.876 4.740 0.000 0.000 0.262 202 N C -2.222 173.197 175.510 -0.152 0.000 1.029 202 N CA -2.027 50.994 53.050 -0.048 0.000 0.882 202 N CB 1.614 40.108 38.487 0.012 0.000 1.204 202 N HN -0.202 nan 8.380 nan 0.000 0.519 203 P HA -0.080 nan 4.420 nan 0.000 0.226 203 P C 0.105 177.134 177.300 -0.452 0.000 1.153 203 P CA 1.035 63.837 63.100 -0.497 0.000 0.777 203 P CB 0.025 31.364 31.700 -0.603 0.000 0.794 204 Y N -0.512 119.758 120.300 -0.050 0.000 2.676 204 Y HA 0.296 4.846 4.550 0.000 0.000 0.331 204 Y C 1.456 177.344 175.900 -0.021 0.000 1.128 204 Y CA -0.110 57.970 58.100 -0.034 0.000 1.360 204 Y CB 0.097 38.537 38.460 -0.033 0.000 1.176 204 Y HN -0.078 nan 8.280 nan 0.000 0.518 205 S N 0.686 116.414 115.700 0.047 0.000 2.949 205 S HA 0.397 4.867 4.470 0.000 0.000 0.246 205 S C -0.839 173.766 174.600 0.008 0.000 0.899 205 S CA -0.343 57.880 58.200 0.038 0.000 1.091 205 S CB -0.469 62.747 63.200 0.028 0.000 1.199 205 S HN 0.257 nan 8.310 nan 0.000 0.507 206 L N 1.280 122.508 121.223 0.008 0.000 2.346 206 L HA 0.647 4.987 4.340 0.000 0.000 0.274 206 L C -0.703 176.189 176.870 0.036 0.000 1.007 206 L CA -1.010 53.829 54.840 -0.003 0.000 0.818 206 L CB 1.544 43.577 42.059 -0.042 0.000 1.284 206 L HN 0.142 nan 8.230 nan 0.000 0.424 207 D N 3.455 123.873 120.400 0.030 0.000 2.280 207 D HA 0.436 5.076 4.640 0.000 0.000 0.243 207 D C -0.281 176.046 176.300 0.045 0.000 1.129 207 D CA 0.074 54.099 54.000 0.041 0.000 0.848 207 D CB 1.931 42.748 40.800 0.029 0.000 1.107 207 D HN 0.250 nan 8.370 nan 0.000 0.471 208 I N 1.700 122.305 120.570 0.059 0.000 2.377 208 I HA 0.232 4.402 4.170 0.000 0.000 0.293 208 I C 0.212 176.358 176.117 0.048 0.000 0.987 208 I CA -0.295 61.039 61.300 0.057 0.000 1.185 208 I CB 1.632 39.672 38.000 0.067 0.000 1.341 208 I HN 0.036 nan 8.210 nan 0.000 0.455 209 T N 6.775 121.359 114.554 0.050 0.000 2.881 209 T HA 0.516 4.866 4.350 0.000 0.000 0.290 209 T C -0.888 173.856 174.700 0.073 0.000 1.000 209 T CA -0.452 61.677 62.100 0.049 0.000 0.978 209 T CB 1.956 70.844 68.868 0.032 0.000 0.997 209 T HN 0.274 nan 8.240 nan 0.000 0.443 210 L N 2.982 124.269 121.223 0.106 0.000 2.341 210 L HA 0.746 5.086 4.340 0.000 0.000 0.278 210 L C -0.995 175.984 176.870 0.181 0.000 1.005 210 L CA -0.324 54.612 54.840 0.161 0.000 0.818 210 L CB 1.137 43.332 42.059 0.226 0.000 1.259 210 L HN 0.517 nan 8.230 nan 0.000 0.418 211 K N 6.099 126.599 120.400 0.167 0.000 2.471 211 K HA 0.594 4.914 4.320 0.000 0.000 0.252 211 K C -1.373 175.346 176.600 0.198 0.000 0.938 211 K CA -0.386 55.998 56.287 0.161 0.000 0.796 211 K CB 2.026 34.581 32.500 0.092 0.000 1.161 211 K HN 0.560 nan 8.250 nan 0.000 0.425 212 I N 3.150 123.881 120.570 0.269 0.000 2.339 212 I HA 0.304 4.475 4.170 0.000 0.000 0.290 212 I C -0.593 175.678 176.117 0.257 0.000 0.994 212 I CA -1.150 60.306 61.300 0.259 0.000 1.191 212 I CB 1.687 39.884 38.000 0.329 0.000 1.343 212 I HN 0.165 nan 8.210 nan 0.000 0.458 213 V N 7.009 127.031 119.914 0.181 0.000 2.417 213 V HA 0.465 4.586 4.120 0.000 0.000 0.291 213 V C -0.089 176.065 176.094 0.100 0.000 1.024 213 V CA -0.649 61.737 62.300 0.143 0.000 0.861 213 V CB 1.858 33.739 31.823 0.095 0.000 0.985 213 V HN 0.662 nan 8.190 nan 0.000 0.436 214 R N 3.558 124.107 120.500 0.081 0.000 2.371 214 R HA 0.415 4.755 4.340 0.000 0.000 0.312 214 R C -0.185 176.109 176.300 -0.010 0.000 0.980 214 R CA -0.307 55.782 56.100 -0.018 0.000 0.867 214 R CB 0.578 30.773 30.300 -0.175 0.000 1.163 214 R HN 0.882 nan 8.270 nan 0.000 0.492 215 E N 2.759 122.953 120.200 -0.010 0.000 2.320 215 E HA -0.271 4.079 4.350 0.000 0.000 0.234 215 E C 0.604 177.211 176.600 0.012 0.000 1.183 215 E CA 0.571 56.968 56.400 -0.004 0.000 0.713 215 E CB -1.234 28.456 29.700 -0.017 0.000 1.226 215 E HN 1.197 nan 8.360 nan 0.000 0.382 216 G N 0.555 109.369 108.800 0.022 0.000 2.458 216 G HA2 -0.436 3.524 3.960 0.000 0.000 0.237 216 G HA3 -0.436 3.524 3.960 0.000 0.000 0.237 216 G C 0.441 175.365 174.900 0.039 0.000 1.113 216 G CA 0.426 45.542 45.100 0.027 0.000 0.655 216 G HN 0.390 nan 8.290 nan 0.000 0.513 217 R N 1.342 121.870 120.500 0.046 0.000 2.442 217 R HA 0.394 4.734 4.340 0.000 0.000 0.291 217 R C -0.005 176.359 176.300 0.106 0.000 1.069 217 R CA -0.013 56.127 56.100 0.067 0.000 1.022 217 R CB 0.656 30.997 30.300 0.068 0.000 0.976 217 R HN 0.248 nan 8.270 nan 0.000 0.443 218 V N 7.876 127.851 119.914 0.102 0.000 2.381 218 V HA -0.018 4.102 4.120 0.000 0.000 0.257 218 V C 1.251 177.459 176.094 0.190 0.000 1.057 218 V CA 0.219 62.590 62.300 0.120 0.000 1.013 218 V CB -0.184 31.672 31.823 0.056 0.000 1.069 218 V HN 0.813 nan 8.190 nan 0.000 0.484 219 F N 5.330 125.326 119.950 0.075 0.000 2.187 219 F HA 0.176 4.703 4.527 0.000 0.000 0.295 219 F C 0.736 176.643 175.800 0.177 0.000 1.091 219 F CA 0.696 58.759 58.000 0.106 0.000 1.308 219 F CB 0.398 39.463 39.000 0.108 0.000 1.030 219 F HN 0.424 nan 8.300 nan 0.000 0.487 220 F N 0.688 120.605 119.950 -0.055 0.000 2.613 220 F HA 0.467 4.994 4.527 0.000 0.000 0.310 220 F C -1.057 174.720 175.800 -0.037 0.000 1.085 220 F CA -0.710 57.204 58.000 -0.143 0.000 0.945 220 F CB 1.510 40.410 39.000 -0.167 0.000 1.298 220 F HN -0.112 nan 8.300 nan 0.000 0.455 221 E N 2.629 122.148 120.200 -1.135 0.000 2.372 221 E HA 0.671 5.021 4.350 0.000 0.000 0.279 221 E C -1.572 174.357 176.600 -1.118 0.000 0.946 221 E CA -0.905 55.007 56.400 -0.813 0.000 0.769 221 E CB 2.293 31.794 29.700 -0.331 0.000 1.230 221 E HN 1.082 nan 8.360 nan 0.000 0.442 222 G N 0.883 109.398 108.800 -0.474 0.000 2.601 222 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 222 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 222 G C -1.351 173.540 174.900 -0.015 0.000 1.456 222 G CA -0.060 44.922 45.100 -0.197 0.000 0.804 222 G HN 0.698 nan 8.290 nan 0.000 0.499 223 S N -1.965 113.735 115.700 0.001 0.000 2.638 223 S HA 0.885 5.355 4.470 0.000 0.000 0.274 223 S C -1.601 173.014 174.600 0.025 0.000 1.157 223 S CA -0.398 57.814 58.200 0.020 0.000 0.826 223 S CB 1.945 65.150 63.200 0.008 0.000 1.139 223 S HN 2.165 nan 8.310 nan 0.000 0.474 224 V N 1.207 121.142 119.914 0.034 0.000 3.108 224 V HA 0.513 4.633 4.120 0.000 0.000 0.287 224 V C -1.755 174.395 176.094 0.093 0.000 1.436 224 V CA -0.700 61.632 62.300 0.053 0.000 1.001 224 V CB 2.091 33.922 31.823 0.012 0.000 1.141 224 V HN 1.111 nan 8.190 nan 0.000 0.443 225 N N 1.916 120.690 118.700 0.122 0.000 2.487 225 N HA 0.287 5.028 4.740 0.000 0.000 0.292 225 N C 0.957 176.599 175.510 0.221 0.000 1.108 225 N CA 0.417 53.548 53.050 0.135 0.000 0.956 225 N CB 2.221 40.766 38.487 0.096 0.000 1.176 225 N HN 0.936 nan 8.380 nan 0.000 0.484 226 T N -0.614 114.059 114.554 0.199 0.000 3.118 226 T HA -0.103 4.248 4.350 0.000 0.000 0.260 226 T C 1.197 176.005 174.700 0.180 0.000 1.139 226 T CA 0.566 62.796 62.100 0.216 0.000 1.085 226 T CB -0.412 68.536 68.868 0.133 0.000 0.934 226 T HN 0.650 nan 8.240 nan 0.000 0.518 227 N N 1.647 120.436 118.700 0.148 0.000 2.520 227 N HA -0.082 4.658 4.740 0.000 0.000 0.185 227 N C 1.401 176.950 175.510 0.065 0.000 1.068 227 N CA 0.545 53.656 53.050 0.101 0.000 0.911 227 N CB -0.302 38.231 38.487 0.077 0.000 0.961 227 N HN 0.245 nan 8.380 nan 0.000 0.446 228 K N -0.213 120.258 120.400 0.118 0.000 2.459 228 K HA 0.093 4.413 4.320 0.000 0.000 0.193 228 K C 0.433 177.050 176.600 0.028 0.000 1.030 228 K CA -0.124 56.247 56.287 0.141 0.000 1.026 228 K CB -0.062 32.608 32.500 0.282 0.000 0.809 228 K HN 0.409 nan 8.250 nan 0.000 0.504 229 M N 1.404 120.882 119.600 -0.203 0.000 2.217 229 M HA 0.001 4.482 4.480 0.000 0.000 0.352 229 M C 0.928 177.070 176.300 -0.264 0.000 1.376 229 M CA 0.201 55.191 55.300 -0.516 0.000 1.107 229 M CB 0.650 32.956 32.600 -0.490 0.000 1.723 229 M HN -0.141 nan 8.290 nan 0.000 0.461 230 R N 2.328 122.694 120.500 -0.224 0.000 2.087 230 R HA 0.127 4.467 4.340 0.000 0.000 0.213 230 R C 0.339 176.526 176.300 -0.188 0.000 1.137 230 R CA 0.593 56.581 56.100 -0.186 0.000 1.022 230 R CB -0.231 29.959 30.300 -0.183 0.000 0.920 230 R HN 0.530 nan 8.270 nan 0.000 0.451 231 R N 3.686 124.086 120.500 -0.168 0.000 2.459 231 R HA 0.003 4.343 4.340 0.000 0.000 0.301 231 R C -0.355 175.910 176.300 -0.060 0.000 1.286 231 R CA 0.162 56.194 56.100 -0.112 0.000 1.046 231 R CB -0.347 29.903 30.300 -0.084 0.000 1.071 231 R HN 0.084 nan 8.270 nan 0.000 0.512 232 K N 2.985 123.349 120.400 -0.059 0.000 2.319 232 K HA 0.028 4.348 4.320 0.000 0.000 0.265 232 K C 0.596 177.268 176.600 0.120 0.000 1.000 232 K CA -0.245 56.053 56.287 0.019 0.000 0.943 232 K CB 0.636 33.088 32.500 -0.081 0.000 0.950 232 K HN 0.413 nan 8.250 nan 0.000 0.485 233 I N 1.034 121.753 120.570 0.247 0.000 2.286 233 I HA -0.258 3.912 4.170 0.000 0.000 0.248 233 I C 2.638 178.808 176.117 0.088 0.000 1.115 233 I CA 1.457 62.841 61.300 0.141 0.000 1.392 233 I CB -0.371 37.697 38.000 0.114 0.000 1.065 233 I HN 0.894 nan 8.210 nan 0.000 0.418 234 E N 1.161 121.423 120.200 0.102 0.000 2.097 234 E HA -0.317 4.033 4.350 0.000 0.000 0.196 234 E C 2.106 178.735 176.600 0.048 0.000 1.000 234 E CA 1.678 58.112 56.400 0.056 0.000 0.804 234 E CB -0.018 29.717 29.700 0.057 0.000 0.740 234 E HN 0.500 nan 8.360 nan 0.000 0.454 235 E N -0.016 120.227 120.200 0.072 0.000 2.047 235 E HA -0.226 4.125 4.350 0.000 0.000 0.191 235 E C 2.206 178.908 176.600 0.170 0.000 0.987 235 E CA 1.099 57.572 56.400 0.122 0.000 0.799 235 E CB 0.046 29.814 29.700 0.114 0.000 0.752 235 E HN 0.359 nan 8.360 nan 0.000 0.449 236 Q N 0.158 120.020 119.800 0.103 0.000 2.112 236 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 236 Q C 2.336 178.369 176.000 0.054 0.000 0.987 236 Q CA 1.663 57.515 55.803 0.082 0.000 0.858 236 Q CB -0.170 28.595 28.738 0.044 0.000 0.905 236 Q HN 0.423 nan 8.270 nan 0.000 0.420 237 I N 0.490 121.068 120.570 0.013 0.000 2.252 237 I HA -0.287 3.884 4.170 0.000 0.000 0.245 237 I C 2.730 178.812 176.117 -0.059 0.000 1.102 237 I CA 1.044 62.317 61.300 -0.045 0.000 1.385 237 I CB -0.374 37.593 38.000 -0.056 0.000 1.064 237 I HN 0.302 nan 8.210 nan 0.000 0.414 238 Q N 0.580 120.355 119.800 -0.040 0.000 2.077 238 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 238 Q C 2.266 178.147 176.000 -0.198 0.000 0.989 238 Q CA 2.193 57.919 55.803 -0.129 0.000 0.853 238 Q CB -0.185 28.459 28.738 -0.156 0.000 0.907 238 Q HN 0.522 nan 8.270 nan 0.000 0.418 239 Y N -0.158 120.102 120.300 -0.068 0.000 2.314 239 Y HA -0.181 4.369 4.550 0.000 0.000 0.293 239 Y C 2.058 177.888 175.900 -0.116 0.000 1.129 239 Y CA 0.739 58.799 58.100 -0.066 0.000 1.201 239 Y CB -0.076 38.365 38.460 -0.033 0.000 0.999 239 Y HN 0.222 nan 8.280 nan 0.000 0.541 240 L N 1.013 122.215 121.223 -0.036 0.000 2.017 240 L HA -0.181 4.159 4.340 0.000 0.000 0.208 240 L C 1.975 178.655 176.870 -0.316 0.000 1.073 240 L CA 1.930 56.624 54.840 -0.244 0.000 0.745 240 L CB -0.769 41.112 42.059 -0.296 0.000 0.894 240 L HN 0.379 nan 8.230 nan 0.000 0.432 241 I N -2.834 117.601 120.570 -0.224 0.000 3.603 241 I HA 0.095 4.265 4.170 0.000 0.000 0.297 241 I C 1.331 177.353 176.117 -0.157 0.000 1.269 241 I CA -0.223 60.954 61.300 -0.206 0.000 1.361 241 I CB -0.508 37.393 38.000 -0.165 0.000 1.063 241 I HN 0.085 nan 8.210 nan 0.000 0.448 242 R N 3.208 123.618 120.500 -0.150 0.000 2.483 242 R HA -0.098 4.243 4.340 0.000 0.000 0.329 242 R C -0.200 176.048 176.300 -0.088 0.000 0.961 242 R CA 0.834 56.857 56.100 -0.127 0.000 1.041 242 R CB -0.201 30.009 30.300 -0.151 0.000 0.930 242 R HN 0.405 nan 8.270 nan 0.000 0.413 243 D N 1.353 121.710 120.400 -0.073 0.000 3.039 243 D HA -0.257 4.383 4.640 0.000 0.000 0.222 243 D C -0.890 175.383 176.300 -0.045 0.000 1.179 243 D CA 1.495 55.467 54.000 -0.047 0.000 0.880 243 D CB -0.873 39.910 40.800 -0.028 0.000 1.115 243 D HN 0.646 nan 8.370 nan 0.000 0.416 244 N N 0.331 118.985 118.700 -0.076 0.000 2.690 244 N HA 0.237 4.977 4.740 0.000 0.000 0.255 244 N C -2.852 172.592 175.510 -0.111 0.000 1.195 244 N CA -1.411 51.585 53.050 -0.090 0.000 0.790 244 N CB 1.392 39.787 38.487 -0.154 0.000 1.216 244 N HN -0.192 nan 8.380 nan 0.000 0.528 245 P HA 0.266 nan 4.420 nan 0.000 0.276 245 P C -0.355 176.917 177.300 -0.045 0.000 1.230 245 P CA -0.297 62.769 63.100 -0.055 0.000 0.776 245 P CB 0.910 32.594 31.700 -0.027 0.000 0.888 246 I N 1.257 121.788 120.570 -0.064 0.000 2.562 246 I HA 0.633 4.803 4.170 0.000 0.000 0.301 246 I C -2.537 173.575 176.117 -0.008 0.000 1.003 246 I CA -3.400 57.878 61.300 -0.036 0.000 1.127 246 I CB 2.005 39.937 38.000 -0.114 0.000 1.304 246 I HN 0.086 nan 8.210 nan 0.000 0.446 247 P HA 0.135 nan 4.420 nan 0.000 0.274 247 P C -0.986 176.315 177.300 0.001 0.000 1.237 247 P CA -0.159 62.954 63.100 0.022 0.000 0.793 247 P CB 0.544 32.273 31.700 0.048 0.000 0.977 248 D N 0.554 120.950 120.400 -0.006 0.000 2.455 248 D HA 0.226 4.866 4.640 0.000 0.000 0.241 248 D C 1.576 177.865 176.300 -0.018 0.000 1.138 248 D CA 1.529 55.518 54.000 -0.018 0.000 0.877 248 D CB -0.024 40.767 40.800 -0.015 0.000 1.187 248 D HN 0.728 nan 8.370 nan 0.000 0.451 249 G N 2.025 110.804 108.800 -0.035 0.000 2.176 249 G HA2 -0.275 3.686 3.960 0.000 0.000 0.253 249 G HA3 -0.275 3.686 3.960 0.000 0.000 0.253 249 G C 0.621 175.486 174.900 -0.059 0.000 0.979 249 G CA 0.265 45.338 45.100 -0.046 0.000 0.641 249 G HN 0.581 nan 8.290 nan 0.000 0.530 250 T N 0.998 115.528 114.554 -0.041 0.000 2.940 250 T HA 0.447 4.797 4.350 0.000 0.000 0.309 250 T C 0.746 175.392 174.700 -0.089 0.000 1.056 250 T CA 0.570 62.654 62.100 -0.027 0.000 1.137 250 T CB 0.957 69.830 68.868 0.009 0.000 0.976 250 T HN 0.335 nan 8.240 nan 0.000 0.547 251 I N 3.303 123.804 120.570 -0.114 0.000 2.404 251 I HA 0.373 4.543 4.170 0.000 0.000 0.293 251 I C -0.674 175.375 176.117 -0.113 0.000 0.992 251 I CA -0.952 60.239 61.300 -0.183 0.000 1.149 251 I CB 1.701 39.489 38.000 -0.355 0.000 1.315 251 I HN 0.319 nan 8.210 nan 0.000 0.446 252 L N 6.430 127.587 121.223 -0.110 0.000 2.294 252 L HA 0.434 4.774 4.340 0.000 0.000 0.283 252 L C -0.049 176.775 176.870 -0.077 0.000 1.015 252 L CA 0.175 54.969 54.840 -0.077 0.000 0.831 252 L CB 1.456 43.469 42.059 -0.077 0.000 1.217 252 L HN 0.528 nan 8.230 nan 0.000 0.420 253 T N 2.180 116.685 114.554 -0.082 0.000 2.817 253 T HA 0.286 4.637 4.350 0.000 0.000 0.293 253 T C 1.102 175.804 174.700 0.003 0.000 0.964 253 T CA 0.313 62.392 62.100 -0.035 0.000 1.085 253 T CB 0.493 69.341 68.868 -0.032 0.000 0.921 253 T HN 0.820 nan 8.240 nan 0.000 0.502 254 T N 1.399 115.992 114.554 0.064 0.000 3.163 254 T HA 0.529 4.879 4.350 0.000 0.000 0.252 254 T C 0.917 175.727 174.700 0.182 0.000 1.056 254 T CA 0.187 62.344 62.100 0.096 0.000 0.947 254 T CB -0.521 68.401 68.868 0.090 0.000 1.016 254 T HN 1.217 nan 8.240 nan 0.000 0.554 255 G N -0.002 108.924 108.800 0.210 0.000 2.619 255 G HA2 0.176 4.136 3.960 0.000 0.000 0.686 255 G HA3 0.176 4.136 3.960 0.000 0.000 0.686 255 G C -0.623 174.449 174.900 0.286 0.000 1.256 255 G CA -0.467 44.801 45.100 0.280 0.000 0.826 255 G HN 0.558 nan 8.290 nan 0.000 0.619 256 T N -0.950 113.677 114.554 0.121 0.000 2.932 256 T HA 0.811 5.161 4.350 0.000 0.000 0.289 256 T C 1.057 175.509 174.700 -0.415 0.000 1.039 256 T CA 0.665 62.690 62.100 -0.125 0.000 1.024 256 T CB 1.575 70.401 68.868 -0.069 0.000 1.090 256 T HN 2.059 nan 8.240 nan 0.000 0.496 257 A N 2.775 125.211 122.820 -0.639 0.000 2.390 257 A HA 0.481 4.801 4.320 0.000 0.000 0.225 257 A C 0.362 177.821 177.584 -0.209 0.000 1.232 257 A CA -0.128 51.589 52.037 -0.534 0.000 0.964 257 A CB 0.134 18.620 19.000 -0.857 0.000 1.064 257 A HN 0.705 nan 8.150 nan 0.000 0.525 258 I N 1.900 122.382 120.570 -0.146 0.000 2.291 258 I HA 0.317 4.487 4.170 0.000 0.000 0.290 258 I C -1.076 175.013 176.117 -0.047 0.000 1.050 258 I CA -0.460 60.830 61.300 -0.017 0.000 1.245 258 I CB 1.644 39.679 38.000 0.059 0.000 1.405 258 I HN -0.128 nan 8.210 nan 0.000 0.478 259 V N 7.884 127.778 119.914 -0.033 0.000 2.305 259 V HA 0.301 4.422 4.120 0.000 0.000 0.275 259 V C -1.987 174.039 176.094 -0.115 0.000 1.020 259 V CA -1.536 60.710 62.300 -0.091 0.000 0.811 259 V CB 0.833 32.626 31.823 -0.050 0.000 1.031 259 V HN 0.587 nan 8.190 nan 0.000 0.439 260 P HA 0.196 nan 4.420 nan 0.000 0.269 260 P C 0.622 177.893 177.300 -0.049 0.000 1.211 260 P CA 0.310 63.107 63.100 -0.505 0.000 0.781 260 P CB 0.548 31.744 31.700 -0.841 0.000 0.877 261 G N 0.730 109.539 108.800 0.015 0.000 2.616 261 G HA2 0.056 4.016 3.960 0.000 0.000 0.268 261 G HA3 0.056 4.016 3.960 0.000 0.000 0.268 261 G C 0.894 175.873 174.900 0.131 0.000 1.213 261 G CA -0.469 44.681 45.100 0.084 0.000 0.926 261 G HN 0.338 nan 8.290 nan 0.000 0.523 262 R N 0.038 120.468 120.500 -0.117 0.000 2.127 262 R HA -0.111 4.229 4.340 0.000 0.000 0.238 262 R C 2.052 178.134 176.300 -0.362 0.000 1.134 262 R CA 1.733 57.467 56.100 -0.610 0.000 0.975 262 R CB -0.209 29.690 30.300 -0.668 0.000 0.865 262 R HN 0.810 nan 8.270 nan 0.000 0.447 263 D N -0.188 120.141 120.400 -0.118 0.000 2.347 263 D HA -0.100 4.540 4.640 0.000 0.000 0.215 263 D C 0.305 176.698 176.300 0.155 0.000 0.976 263 D CA 0.538 54.540 54.000 0.003 0.000 0.884 263 D CB 0.055 40.865 40.800 0.017 0.000 0.915 263 D HN -0.071 nan 8.370 nan 0.000 0.526 264 K N 1.434 121.926 120.400 0.153 0.000 2.827 264 K HA 0.297 4.617 4.320 0.000 0.000 0.222 264 K C 0.658 177.462 176.600 0.340 0.000 1.114 264 K CA -0.314 56.091 56.287 0.196 0.000 1.206 264 K CB 0.373 32.812 32.500 -0.101 0.000 1.035 264 K HN 0.135 nan 8.250 nan 0.000 0.464 265 G N 0.752 109.798 108.800 0.411 0.000 2.483 265 G HA2 0.234 4.194 3.960 0.000 0.000 0.248 265 G HA3 0.234 4.194 3.960 0.000 0.000 0.248 265 G C -0.302 174.741 174.900 0.239 0.000 1.248 265 G CA -0.497 44.834 45.100 0.386 0.000 0.838 265 G HN 0.142 nan 8.290 nan 0.000 0.566 266 L N 0.999 122.303 121.223 0.136 0.000 2.417 266 L HA 0.440 4.780 4.340 0.000 0.000 0.268 266 L C 0.831 177.731 176.870 0.051 0.000 1.158 266 L CA 0.235 55.127 54.840 0.086 0.000 0.819 266 L CB 1.122 43.208 42.059 0.046 0.000 1.112 266 L HN 0.799 nan 8.230 nan 0.000 0.458 267 K N 0.337 120.745 120.400 0.013 0.000 2.499 267 K HA 0.430 4.750 4.320 0.000 0.000 0.277 267 K C -1.059 175.529 176.600 -0.021 0.000 1.025 267 K CA -1.039 55.242 56.287 -0.010 0.000 0.900 267 K CB 1.041 33.522 32.500 -0.032 0.000 1.494 267 K HN 0.344 nan 8.250 nan 0.000 0.442 268 D N 1.037 121.424 120.400 -0.022 0.000 2.449 268 D HA -0.077 4.564 4.640 0.000 0.000 0.236 268 D C -0.095 176.189 176.300 -0.027 0.000 1.149 268 D CA 1.223 55.211 54.000 -0.020 0.000 0.878 268 D CB 0.535 41.323 40.800 -0.020 0.000 1.198 268 D HN 0.705 nan 8.370 nan 0.000 0.446 269 E N 0.114 120.301 120.200 -0.021 0.000 4.086 269 E HA -0.194 4.156 4.350 0.000 0.000 0.363 269 E C -0.261 176.330 176.600 -0.016 0.000 0.616 269 E CA 0.818 57.206 56.400 -0.020 0.000 1.293 269 E CB -1.282 28.404 29.700 -0.024 0.000 1.747 269 E HN 0.566 nan 8.360 nan 0.000 0.405 270 D N 0.921 121.312 120.400 -0.015 0.000 2.400 270 D HA 0.181 4.822 4.640 0.000 0.000 0.238 270 D C 0.690 177.001 176.300 0.017 0.000 1.157 270 D CA 0.329 54.331 54.000 0.002 0.000 0.889 270 D CB 0.468 41.276 40.800 0.015 0.000 1.199 270 D HN 0.015 nan 8.370 nan 0.000 0.436 271 I N 1.164 121.758 120.570 0.040 0.000 2.474 271 I HA 0.276 4.446 4.170 0.000 0.000 0.294 271 I C -0.263 175.895 176.117 0.068 0.000 1.005 271 I CA -0.835 60.492 61.300 0.044 0.000 1.113 271 I CB 1.520 39.553 38.000 0.054 0.000 1.289 271 I HN -0.016 nan 8.210 nan 0.000 0.436 272 V N 5.797 125.745 119.914 0.055 0.000 2.376 272 V HA 0.357 4.477 4.120 0.000 0.000 0.287 272 V C -0.127 176.013 176.094 0.076 0.000 1.015 272 V CA -0.693 61.650 62.300 0.072 0.000 0.834 272 V CB 1.614 33.469 31.823 0.053 0.000 1.001 272 V HN 0.683 nan 8.190 nan 0.000 0.428 273 E N 5.589 125.847 120.200 0.096 0.000 2.171 273 E HA 0.704 5.054 4.350 0.000 0.000 0.271 273 E C -1.164 175.497 176.600 0.100 0.000 0.916 273 E CA -0.604 55.857 56.400 0.103 0.000 0.774 273 E CB 2.780 32.540 29.700 0.100 0.000 1.128 273 E HN 0.533 nan 8.360 nan 0.000 0.403 274 I N 1.737 122.367 120.570 0.101 0.000 2.533 274 I HA 0.301 4.472 4.170 0.000 0.000 0.290 274 I C -0.528 175.638 176.117 0.083 0.000 1.056 274 I CA -0.580 60.774 61.300 0.090 0.000 1.057 274 I CB 2.391 40.444 38.000 0.087 0.000 1.240 274 I HN 0.370 nan 8.210 nan 0.000 0.423 275 T N 6.587 121.181 114.554 0.068 0.000 2.841 275 T HA 0.682 5.032 4.350 0.000 0.000 0.283 275 T C -0.441 174.289 174.700 0.049 0.000 1.000 275 T CA -0.384 61.748 62.100 0.054 0.000 0.977 275 T CB 1.498 70.391 68.868 0.042 0.000 0.979 275 T HN 0.271 nan 8.240 nan 0.000 0.446 276 I N 1.625 122.220 120.570 0.043 0.000 2.647 276 I HA 0.342 4.513 4.170 0.000 0.000 0.295 276 I C 0.239 176.366 176.117 0.018 0.000 1.078 276 I CA -0.995 60.326 61.300 0.035 0.000 1.048 276 I CB 2.352 40.377 38.000 0.042 0.000 1.239 276 I HN 0.514 nan 8.210 nan 0.000 0.421 277 S N 4.760 120.464 115.700 0.006 0.000 2.549 277 S HA 0.069 4.539 4.470 0.000 0.000 0.286 277 S C 0.762 175.351 174.600 -0.019 0.000 1.314 277 S CA -0.051 58.146 58.200 -0.005 0.000 1.062 277 S CB 0.153 63.347 63.200 -0.009 0.000 0.865 277 S HN 0.824 nan 8.310 nan 0.000 0.498 278 N N -0.096 118.597 118.700 -0.011 0.000 2.936 278 N HA -0.176 4.564 4.740 0.000 0.000 0.236 278 N C 0.334 175.846 175.510 0.002 0.000 0.930 278 N CA 1.602 54.644 53.050 -0.013 0.000 0.966 278 N CB -1.208 37.255 38.487 -0.039 0.000 1.090 278 N HN 0.636 nan 8.380 nan 0.000 0.592 279 I N -1.656 118.923 120.570 0.014 0.000 3.570 279 I HA 0.365 4.536 4.170 0.000 0.000 0.270 279 I C 1.465 177.606 176.117 0.040 0.000 1.162 279 I CA 0.768 62.090 61.300 0.037 0.000 1.413 279 I CB 0.500 38.530 38.000 0.050 0.000 1.437 279 I HN 0.271 nan 8.210 nan 0.000 0.457 280 G N 0.558 109.375 108.800 0.027 0.000 2.288 280 G HA2 0.027 3.987 3.960 0.000 0.000 0.227 280 G HA3 0.027 3.987 3.960 0.000 0.000 0.227 280 G C -1.003 173.904 174.900 0.012 0.000 1.339 280 G CA -0.463 44.642 45.100 0.009 0.000 1.057 280 G HN -0.053 nan 8.290 nan 0.000 0.470 281 T N 0.971 115.520 114.554 -0.008 0.000 2.890 281 T HA 0.546 4.896 4.350 0.000 0.000 0.295 281 T C -0.771 173.981 174.700 0.087 0.000 0.993 281 T CA -0.265 61.861 62.100 0.043 0.000 0.979 281 T CB 1.605 70.504 68.868 0.053 0.000 0.967 281 T HN 0.866 nan 8.240 nan 0.000 0.441 282 L N 5.151 126.459 121.223 0.143 0.000 2.305 282 L HA 0.664 5.004 4.340 0.000 0.000 0.281 282 L C -1.045 175.983 176.870 0.264 0.000 1.085 282 L CA -0.207 54.789 54.840 0.260 0.000 0.813 282 L CB 0.196 42.356 42.059 0.168 0.000 1.157 282 L HN 0.615 nan 8.230 nan 0.000 0.436 283 I N 4.265 125.019 120.570 0.307 0.000 2.466 283 I HA 0.469 4.639 4.170 0.000 0.000 0.289 283 I C -0.673 175.375 176.117 -0.116 0.000 1.026 283 I CA -0.449 60.902 61.300 0.085 0.000 1.078 283 I CB 2.149 40.238 38.000 0.148 0.000 1.249 283 I HN 0.680 nan 8.210 nan 0.000 0.429 284 T N 3.437 117.945 114.554 -0.077 0.000 2.928 284 T HA 0.550 4.900 4.350 0.000 0.000 0.296 284 T C -2.913 171.733 174.700 -0.091 0.000 1.000 284 T CA -2.087 59.931 62.100 -0.137 0.000 0.989 284 T CB 2.093 70.910 68.868 -0.086 0.000 1.005 284 T HN 0.172 nan 8.240 nan 0.000 0.442 285 P HA 0.407 nan 4.420 nan 0.000 0.274 285 P C -0.538 176.734 177.300 -0.047 0.000 1.237 285 P CA -0.498 62.560 63.100 -0.069 0.000 0.793 285 P CB 0.827 32.476 31.700 -0.085 0.000 0.977 286 V N 1.901 121.802 119.914 -0.022 0.000 2.612 286 V HA 0.459 4.579 4.120 0.000 0.000 0.301 286 V C 0.309 176.398 176.094 -0.010 0.000 1.046 286 V CA -0.295 62.001 62.300 -0.007 0.000 0.946 286 V CB 1.257 33.084 31.823 0.007 0.000 1.003 286 V HN 0.508 nan 8.190 nan 0.000 0.459 287 K N 2.922 123.323 120.400 0.001 0.000 2.507 287 K HA 0.511 4.831 4.320 0.000 0.000 0.252 287 K C -0.885 175.720 176.600 0.008 0.000 0.943 287 K CA -0.705 55.582 56.287 0.000 0.000 0.808 287 K CB 1.392 33.891 32.500 -0.001 0.000 1.142 287 K HN 0.545 nan 8.250 nan 0.000 0.426 288 K N 2.888 123.287 120.400 -0.002 0.000 2.234 288 K HA 0.338 4.659 4.320 0.000 0.000 0.282 288 K C -0.586 176.008 176.600 -0.010 0.000 1.039 288 K CA -0.349 55.934 56.287 -0.008 0.000 0.928 288 K CB 0.718 33.210 32.500 -0.013 0.000 1.039 288 K HN 0.442 nan 8.250 nan 0.000 0.470 289 R N 3.447 123.936 120.500 -0.018 0.000 2.340 289 R HA 0.190 4.530 4.340 0.000 0.000 0.300 289 R C 0.076 176.361 176.300 -0.024 0.000 1.069 289 R CA -0.413 55.675 56.100 -0.018 0.000 0.984 289 R CB 0.787 31.070 30.300 -0.028 0.000 1.003 289 R HN 0.685 nan 8.270 nan 0.000 0.459 290 R N 2.203 122.693 120.500 -0.018 0.000 2.459 290 R HA 0.174 4.514 4.340 0.000 0.000 0.281 290 R C -0.136 176.152 176.300 -0.020 0.000 1.050 290 R CA -0.312 55.778 56.100 -0.018 0.000 1.055 290 R CB 0.856 31.148 30.300 -0.013 0.000 1.045 290 R HN 0.449 nan 8.270 nan 0.000 0.495 291 K N 0.000 120.387 120.400 -0.021 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 291 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543