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 1a7l_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEQD PRVRGLYFKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD GS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.596 176.600 -0.007 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 5 G N 1.002 109.803 108.800 0.003 0.000 2.195 5 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 5 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 5 G C -0.038 174.871 174.900 0.015 0.000 0.990 5 G CA 0.626 45.731 45.100 0.009 0.000 0.639 5 G HN 0.890 nan 8.290 nan 0.000 0.514 6 K N -0.459 119.945 120.400 0.006 0.000 2.507 6 K HA 0.787 5.107 4.320 0.000 0.000 0.284 6 K C -1.679 174.901 176.600 -0.033 0.000 1.038 6 K CA -1.056 55.231 56.287 0.000 0.000 0.903 6 K CB 1.070 33.562 32.500 -0.013 0.000 1.531 6 K HN 0.444 nan 8.250 nan 0.000 0.430 7 L N 1.474 122.651 121.223 -0.076 0.000 2.372 7 L HA 0.431 4.771 4.340 0.000 0.000 0.274 7 L C -0.945 175.835 176.870 -0.149 0.000 0.988 7 L CA -1.239 53.510 54.840 -0.151 0.000 0.833 7 L CB 2.163 44.042 42.059 -0.300 0.000 1.236 7 L HN 0.316 nan 8.230 nan 0.000 0.410 8 V N 5.023 124.866 119.914 -0.118 0.000 2.394 8 V HA 0.482 4.602 4.120 0.000 0.000 0.282 8 V C 0.094 176.152 176.094 -0.061 0.000 1.031 8 V CA -0.262 61.992 62.300 -0.075 0.000 0.881 8 V CB 1.945 33.725 31.823 -0.072 0.000 0.982 8 V HN 0.498 nan 8.190 nan 0.000 0.451 9 I N 3.651 124.240 120.570 0.032 0.000 2.509 9 I HA 0.443 4.613 4.170 0.000 0.000 0.293 9 I C -1.169 175.172 176.117 0.374 0.000 1.020 9 I CA -0.478 60.911 61.300 0.148 0.000 1.088 9 I CB 2.266 40.334 38.000 0.112 0.000 1.267 9 I HN 0.513 nan 8.210 nan 0.000 0.430 10 W N 7.195 128.571 121.300 0.127 0.000 2.361 10 W HA 0.641 5.301 4.660 0.000 0.000 0.314 10 W C -0.513 176.126 176.519 0.199 0.000 1.041 10 W CA -0.931 56.483 57.345 0.115 0.000 1.241 10 W CB 1.283 30.799 29.460 0.093 0.000 1.279 10 W HN 0.185 nan 8.180 nan 0.000 0.436 11 I N 3.819 124.555 120.570 0.277 0.000 2.686 11 I HA 0.316 4.486 4.170 0.000 0.000 0.295 11 I C 0.002 176.219 176.117 0.168 0.000 1.114 11 I CA -0.862 60.556 61.300 0.197 0.000 1.038 11 I CB 1.531 39.517 38.000 -0.022 0.000 1.238 11 I HN 0.196 nan 8.210 nan 0.000 0.420 12 N N 3.675 122.462 118.700 0.144 0.000 2.374 12 N HA 0.112 4.853 4.740 0.000 0.000 0.241 12 N C 1.091 176.601 175.510 0.001 0.000 1.262 12 N CA 1.180 54.269 53.050 0.065 0.000 0.880 12 N CB 1.370 39.794 38.487 -0.105 0.000 1.105 12 N HN 0.768 nan 8.380 nan 0.000 0.438 13 G N 0.685 109.440 108.800 -0.075 0.000 2.509 13 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 13 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 13 G C 0.644 175.529 174.900 -0.024 0.000 1.124 13 G CA 0.921 45.955 45.100 -0.109 0.000 0.776 13 G HN 0.813 nan 8.290 nan 0.000 0.547 14 D N -0.390 119.875 120.400 -0.226 0.000 2.340 14 D HA 0.150 4.790 4.640 0.000 0.000 0.220 14 D C 0.839 176.955 176.300 -0.307 0.000 1.039 14 D CA 0.131 53.949 54.000 -0.303 0.000 0.866 14 D CB 0.241 40.691 40.800 -0.582 0.000 0.913 14 D HN 0.072 nan 8.370 nan 0.000 0.523 15 K N -0.380 119.861 120.400 -0.264 0.000 2.210 15 K HA 0.619 4.939 4.320 0.000 0.000 0.236 15 K C 0.841 177.254 176.600 -0.311 0.000 1.016 15 K CA -0.595 55.549 56.287 -0.239 0.000 0.913 15 K CB 1.147 33.511 32.500 -0.226 0.000 1.141 15 K HN -0.029 nan 8.250 nan 0.000 0.462 16 G N 1.634 110.288 108.800 -0.243 0.000 3.102 16 G HA2 0.016 3.976 3.960 0.000 0.000 0.264 16 G HA3 0.016 3.976 3.960 0.000 0.000 0.264 16 G C 0.270 175.024 174.900 -0.242 0.000 0.788 16 G CA -0.010 44.921 45.100 -0.282 0.000 2.029 16 G HN 0.673 nan 8.290 nan 0.000 0.608 17 Y N -0.829 119.429 120.300 -0.070 0.000 2.497 17 Y HA 0.003 4.553 4.550 -0.000 0.000 0.292 17 Y C 1.882 177.781 175.900 -0.002 0.000 1.137 17 Y CA 0.540 58.614 58.100 -0.044 0.000 1.285 17 Y CB -0.574 37.901 38.460 0.025 0.000 0.991 17 Y HN 0.399 nan 8.280 nan 0.000 0.556 18 N N 0.334 119.065 118.700 0.052 0.000 2.333 18 N HA 0.031 4.771 4.740 0.000 0.000 0.178 18 N C 2.138 177.677 175.510 0.050 0.000 1.018 18 N CA 0.607 53.722 53.050 0.108 0.000 0.882 18 N CB -0.265 38.257 38.487 0.059 0.000 0.984 18 N HN 0.503 nan 8.380 nan 0.000 0.434 19 G N 1.032 109.830 108.800 -0.003 0.000 2.403 19 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 19 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 19 G C 1.406 176.331 174.900 0.043 0.000 1.154 19 G CA 0.243 45.352 45.100 0.015 0.000 0.784 19 G HN 0.130 nan 8.290 nan 0.000 0.538 20 L N 1.327 122.571 121.223 0.035 0.000 2.141 20 L HA 0.235 4.575 4.340 0.000 0.000 0.209 20 L C 2.908 179.846 176.870 0.114 0.000 1.094 20 L CA 1.829 56.712 54.840 0.071 0.000 0.763 20 L CB -0.493 41.561 42.059 -0.007 0.000 0.908 20 L HN 0.211 nan 8.230 nan 0.000 0.437 21 A N -1.082 121.795 122.820 0.094 0.000 2.014 21 A HA -0.200 4.120 4.320 0.000 0.000 0.218 21 A C 2.287 179.923 177.584 0.087 0.000 1.163 21 A CA 1.364 53.450 52.037 0.082 0.000 0.652 21 A CB -0.565 18.488 19.000 0.089 0.000 0.808 21 A HN 0.585 nan 8.150 nan 0.000 0.449 22 E N -0.102 120.151 120.200 0.089 0.000 2.153 22 E HA -0.124 4.226 4.350 0.000 0.000 0.194 22 E C 1.618 178.287 176.600 0.115 0.000 0.988 22 E CA 1.380 57.832 56.400 0.086 0.000 0.811 22 E CB -0.048 29.694 29.700 0.070 0.000 0.746 22 E HN 0.349 nan 8.360 nan 0.000 0.466 23 V N 0.169 120.172 119.914 0.149 0.000 2.591 23 V HA -0.072 4.048 4.120 0.000 0.000 0.249 23 V C 2.293 178.547 176.094 0.266 0.000 1.053 23 V CA 1.520 63.950 62.300 0.215 0.000 1.068 23 V CB -0.360 31.602 31.823 0.231 0.000 0.689 23 V HN 0.455 nan 8.190 nan 0.000 0.462 24 G N -0.116 108.805 108.800 0.202 0.000 2.443 24 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 24 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 24 G C 1.671 176.632 174.900 0.102 0.000 1.131 24 G CA 0.411 45.566 45.100 0.093 0.000 0.775 24 G HN 0.349 nan 8.290 nan 0.000 0.547 25 K N 0.570 121.029 120.400 0.099 0.000 2.062 25 K HA 0.040 4.360 4.320 0.000 0.000 0.205 25 K C 2.249 178.903 176.600 0.090 0.000 1.051 25 K CA 0.744 57.080 56.287 0.081 0.000 0.941 25 K CB -0.330 32.212 32.500 0.070 0.000 0.719 25 K HN 0.299 nan 8.250 nan 0.000 0.440 26 K N -0.019 120.455 120.400 0.124 0.000 2.147 26 K HA -0.125 4.195 4.320 0.000 0.000 0.205 26 K C 2.087 178.747 176.600 0.099 0.000 1.049 26 K CA 0.934 57.314 56.287 0.156 0.000 0.936 26 K CB -0.120 32.528 32.500 0.246 0.000 0.722 26 K HN -0.007 nan 8.250 nan 0.000 0.446 27 F N 1.881 121.677 119.950 -0.256 0.000 2.098 27 F HA -0.122 4.405 4.527 0.000 0.000 0.294 27 F C 2.290 177.951 175.800 -0.232 0.000 1.107 27 F CA 1.651 59.294 58.000 -0.596 0.000 1.234 27 F CB -0.213 38.456 39.000 -0.552 0.000 1.002 27 F HN 0.078 nan 8.300 nan 0.000 0.472 28 E N 0.124 120.350 120.200 0.043 0.000 2.209 28 E HA -0.288 4.063 4.350 0.000 0.000 0.196 28 E C 2.017 178.575 176.600 -0.070 0.000 0.993 28 E CA 1.156 57.543 56.400 -0.022 0.000 0.819 28 E CB -0.046 29.680 29.700 0.042 0.000 0.745 28 E HN 0.237 nan 8.360 nan 0.000 0.477 29 K N 0.589 120.968 120.400 -0.035 0.000 2.097 29 K HA -0.113 4.207 4.320 0.000 0.000 0.205 29 K C 1.411 177.987 176.600 -0.040 0.000 1.050 29 K CA 1.671 57.949 56.287 -0.015 0.000 0.938 29 K CB 0.176 32.692 32.500 0.028 0.000 0.718 29 K HN 0.129 nan 8.250 nan 0.000 0.442 30 D N -1.828 118.528 120.400 -0.073 0.000 2.301 30 D HA -0.030 4.610 4.640 0.000 0.000 0.206 30 D C 1.548 177.744 176.300 -0.172 0.000 0.979 30 D CA 1.404 55.363 54.000 -0.069 0.000 0.874 30 D CB 0.300 41.133 40.800 0.055 0.000 0.968 30 D HN 0.386 nan 8.370 nan 0.000 0.510 31 T N -3.727 110.616 114.554 -0.352 0.000 3.000 31 T HA 0.335 4.685 4.350 0.000 0.000 0.248 31 T C 1.767 176.331 174.700 -0.226 0.000 1.034 31 T CA 0.889 62.752 62.100 -0.395 0.000 1.060 31 T CB 0.778 69.119 68.868 -0.879 0.000 0.983 31 T HN 0.141 nan 8.240 nan 0.000 0.482 32 G N 1.614 110.309 108.800 -0.175 0.000 2.179 32 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 32 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 32 G C 0.015 174.885 174.900 -0.051 0.000 0.977 32 G CA 0.064 45.114 45.100 -0.084 0.000 0.641 32 G HN 0.563 nan 8.290 nan 0.000 0.533 33 I N 1.668 122.203 120.570 -0.058 0.000 2.337 33 I HA 0.247 4.417 4.170 0.000 0.000 0.291 33 I C 0.459 176.634 176.117 0.098 0.000 1.046 33 I CA -0.801 60.530 61.300 0.051 0.000 1.324 33 I CB 0.880 38.985 38.000 0.175 0.000 1.409 33 I HN 0.100 nan 8.210 nan 0.000 0.494 34 K N 5.639 126.067 120.400 0.046 0.000 2.416 34 K HA 0.281 4.601 4.320 0.000 0.000 0.283 34 K C -0.483 176.118 176.600 0.002 0.000 1.037 34 K CA -0.223 56.079 56.287 0.025 0.000 0.995 34 K CB 0.193 32.696 32.500 0.005 0.000 0.938 34 K HN 0.299 nan 8.250 nan 0.000 0.475 35 V N 3.222 123.123 119.914 -0.023 0.000 2.347 35 V HA 0.245 4.365 4.120 0.000 0.000 0.280 35 V C -0.238 175.802 176.094 -0.089 0.000 1.021 35 V CA -0.756 61.470 62.300 -0.124 0.000 0.847 35 V CB 1.489 33.173 31.823 -0.233 0.000 0.990 35 V HN 0.769 nan 8.190 nan 0.000 0.444 36 T N 4.853 119.356 114.554 -0.086 0.000 2.874 36 T HA 0.395 4.745 4.350 0.000 0.000 0.321 36 T C -0.123 174.559 174.700 -0.031 0.000 1.075 36 T CA -0.218 61.855 62.100 -0.046 0.000 0.966 36 T CB 1.021 69.872 68.868 -0.028 0.000 1.001 36 T HN 0.364 nan 8.240 nan 0.000 0.476 37 V N 4.787 124.687 119.914 -0.023 0.000 2.461 37 V HA 0.381 4.501 4.120 0.000 0.000 0.275 37 V C 0.427 176.501 176.094 -0.032 0.000 1.047 37 V CA -0.340 61.965 62.300 0.009 0.000 0.955 37 V CB 1.003 32.846 31.823 0.034 0.000 0.988 37 V HN 0.803 nan 8.190 nan 0.000 0.471 38 E N 2.626 122.823 120.200 -0.004 0.000 2.378 38 E HA 0.672 5.022 4.350 0.000 0.000 0.265 38 E C -1.353 175.085 176.600 -0.270 0.000 0.932 38 E CA -0.871 55.398 56.400 -0.218 0.000 0.795 38 E CB 2.234 31.871 29.700 -0.105 0.000 1.296 38 E HN 0.999 nan 8.360 nan 0.000 0.438 39 H N -1.553 117.320 119.070 -0.329 0.000 2.661 39 H HA 0.376 4.932 4.556 0.000 0.000 0.243 39 H C -2.935 172.158 175.328 -0.392 0.000 1.410 39 H CA -2.028 53.807 56.048 -0.354 0.000 1.509 39 H CB -0.536 29.014 29.762 -0.354 0.000 1.761 39 H HN 0.133 nan 8.280 nan 0.000 0.576 40 P HA 0.085 nan 4.420 nan 0.000 0.272 40 P C -0.156 176.981 177.300 -0.272 0.000 1.240 40 P CA -0.215 62.607 63.100 -0.463 0.000 0.791 40 P CB 0.853 32.051 31.700 -0.837 0.000 0.978 41 D N 2.128 122.413 120.400 -0.191 0.000 2.308 41 D HA 0.039 4.679 4.640 0.000 0.000 0.251 41 D C 0.244 176.465 176.300 -0.131 0.000 1.127 41 D CA 0.000 53.932 54.000 -0.114 0.000 0.876 41 D CB 0.333 41.088 40.800 -0.074 0.000 1.176 41 D HN 0.247 nan 8.370 nan 0.000 0.446 42 K N 1.595 121.937 120.400 -0.098 0.000 3.257 42 K HA -0.183 4.137 4.320 0.000 0.000 0.270 42 K C 1.123 177.615 176.600 -0.179 0.000 0.984 42 K CA 0.116 56.331 56.287 -0.119 0.000 0.739 42 K CB -1.507 30.950 32.500 -0.072 0.000 1.351 42 K HN 0.476 nan 8.250 nan 0.000 0.463 43 L N -0.590 120.492 121.223 -0.236 0.000 2.217 43 L HA -0.033 4.307 4.340 0.000 0.000 0.211 43 L C 2.163 178.963 176.870 -0.117 0.000 1.107 43 L CA 1.717 56.419 54.840 -0.231 0.000 0.783 43 L CB -0.436 41.431 42.059 -0.320 0.000 0.919 43 L HN 0.314 nan 8.230 nan 0.000 0.442 44 E N 1.156 121.085 120.200 -0.453 0.000 2.265 44 E HA -0.261 4.089 4.350 0.000 0.000 0.196 44 E C 1.382 177.895 176.600 -0.144 0.000 0.996 44 E CA 1.761 57.829 56.400 -0.553 0.000 0.832 44 E CB -0.296 28.569 29.700 -1.391 0.000 0.756 44 E HN 0.823 nan 8.360 nan 0.000 0.491 45 E N 0.326 120.458 120.200 -0.114 0.000 2.340 45 E HA 0.093 4.443 4.350 0.000 0.000 0.198 45 E C 1.864 178.478 176.600 0.023 0.000 0.961 45 E CA 0.047 56.434 56.400 -0.022 0.000 0.905 45 E CB 0.337 30.013 29.700 -0.040 0.000 0.884 45 E HN 0.164 nan 8.360 nan 0.000 0.491 46 K N 0.323 120.749 120.400 0.043 0.000 2.116 46 K HA -0.040 4.280 4.320 0.000 0.000 0.203 46 K C 1.822 178.526 176.600 0.174 0.000 1.052 46 K CA 0.598 56.942 56.287 0.095 0.000 0.952 46 K CB -0.072 32.472 32.500 0.074 0.000 0.729 46 K HN 0.028 nan 8.250 nan 0.000 0.446 47 F N 3.723 123.747 119.950 0.125 0.000 2.091 47 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 47 F C -1.090 174.556 175.800 -0.256 0.000 1.103 47 F CA 1.203 59.168 58.000 -0.058 0.000 1.228 47 F CB -0.746 38.111 39.000 -0.239 0.000 0.984 47 F HN -0.022 nan 8.300 nan 0.000 0.477 48 P HA -0.104 nan 4.420 nan 0.000 0.242 48 P C 0.414 177.552 177.300 -0.270 0.000 1.197 48 P CA 1.225 64.102 63.100 -0.373 0.000 0.765 48 P CB -0.018 31.672 31.700 -0.016 0.000 0.936 49 Q N -0.403 119.268 119.800 -0.215 0.000 2.394 49 Q HA 0.031 4.371 4.340 0.000 0.000 0.218 49 Q C 2.196 178.094 176.000 -0.170 0.000 0.907 49 Q CA 0.790 56.508 55.803 -0.141 0.000 0.919 49 Q CB -0.053 28.645 28.738 -0.067 0.000 1.051 49 Q HN 0.199 nan 8.270 nan 0.000 0.538 50 V N -2.159 117.623 119.914 -0.219 0.000 2.599 50 V HA 0.220 4.340 4.120 0.000 0.000 0.245 50 V C 2.152 178.050 176.094 -0.326 0.000 1.046 50 V CA 1.145 63.318 62.300 -0.211 0.000 1.065 50 V CB -0.649 31.088 31.823 -0.143 0.000 0.703 50 V HN 0.161 nan 8.190 nan 0.000 0.464 51 A N 0.742 123.229 122.820 -0.556 0.000 2.070 51 A HA 0.169 4.489 4.320 0.000 0.000 0.220 51 A C 2.344 179.696 177.584 -0.386 0.000 1.159 51 A CA 1.945 53.610 52.037 -0.620 0.000 0.656 51 A CB -0.799 17.497 19.000 -1.174 0.000 0.800 51 A HN 1.000 nan 8.150 nan 0.000 0.453 52 A N -0.481 122.153 122.820 -0.311 0.000 2.016 52 A HA 0.039 4.359 4.320 0.000 0.000 0.217 52 A C 2.164 179.658 177.584 -0.149 0.000 1.162 52 A CA 1.881 53.799 52.037 -0.199 0.000 0.662 52 A CB -0.769 18.135 19.000 -0.160 0.000 0.812 52 A HN 0.693 nan 8.150 nan 0.000 0.450 53 T N -5.305 109.158 114.554 -0.151 0.000 3.086 53 T HA 0.444 4.794 4.350 0.000 0.000 0.250 53 T C 1.302 175.935 174.700 -0.112 0.000 1.074 53 T CA 1.101 63.133 62.100 -0.112 0.000 0.988 53 T CB 0.518 69.330 68.868 -0.094 0.000 0.988 53 T HN 1.462 nan 8.240 nan 0.000 0.530 54 G N 0.656 109.371 108.800 -0.143 0.000 2.278 54 G HA2 -0.164 3.797 3.960 0.000 0.000 0.210 54 G HA3 -0.164 3.797 3.960 0.000 0.000 0.210 54 G C -0.087 174.723 174.900 -0.150 0.000 1.000 54 G CA -0.021 45.001 45.100 -0.130 0.000 0.635 54 G HN 0.519 nan 8.290 nan 0.000 0.495 55 D N 0.630 120.930 120.400 -0.166 0.000 2.469 55 D HA 0.569 5.209 4.640 0.000 0.000 0.278 55 D C 1.057 177.192 176.300 -0.275 0.000 1.231 55 D CA 1.330 55.224 54.000 -0.177 0.000 1.075 55 D CB 1.030 41.753 40.800 -0.129 0.000 1.121 55 D HN 1.381 nan 8.370 nan 0.000 0.571 56 G N -0.149 108.468 108.800 -0.305 0.000 2.362 56 G HA2 -0.033 3.927 3.960 0.000 0.000 0.517 56 G HA3 -0.033 3.927 3.960 0.000 0.000 0.517 56 G C -2.929 171.633 174.900 -0.563 0.000 1.256 56 G CA -0.728 44.048 45.100 -0.540 0.000 1.027 56 G HN 0.407 nan 8.290 nan 0.000 0.491 57 P HA 0.511 nan 4.420 nan 0.000 0.285 57 P C -0.191 176.934 177.300 -0.291 0.000 1.285 57 P CA -0.251 62.489 63.100 -0.600 0.000 0.854 57 P CB 1.805 32.920 31.700 -0.974 0.000 1.180 58 D N -0.335 119.953 120.400 -0.187 0.000 2.091 58 D HA 0.042 4.682 4.640 0.000 0.000 0.199 58 D C 0.497 176.755 176.300 -0.070 0.000 0.980 58 D CA 1.297 55.233 54.000 -0.108 0.000 0.831 58 D CB -0.083 40.659 40.800 -0.096 0.000 0.987 58 D HN 0.317 nan 8.370 nan 0.000 0.460 59 I N 0.724 121.261 120.570 -0.054 0.000 2.562 59 I HA 0.381 4.551 4.170 0.000 0.000 0.301 59 I C -0.811 175.333 176.117 0.045 0.000 1.003 59 I CA -0.904 60.400 61.300 0.007 0.000 1.127 59 I CB 2.738 40.789 38.000 0.085 0.000 1.304 59 I HN -0.070 nan 8.210 nan 0.000 0.446 60 I N 4.813 125.389 120.570 0.010 0.000 2.512 60 I HA 0.423 4.594 4.170 0.000 0.000 0.287 60 I C -1.482 174.789 176.117 0.258 0.000 1.069 60 I CA -0.375 60.981 61.300 0.093 0.000 1.056 60 I CB 1.268 39.045 38.000 -0.372 0.000 1.229 60 I HN 0.327 nan 8.210 nan 0.000 0.429 61 F N 7.742 127.867 119.950 0.291 0.000 2.399 61 F HA 0.595 5.121 4.527 -0.000 0.000 0.334 61 F C -0.242 175.851 175.800 0.489 0.000 1.097 61 F CA 0.066 58.267 58.000 0.336 0.000 1.076 61 F CB 1.285 40.410 39.000 0.208 0.000 1.162 61 F HN 0.448 nan 8.300 nan 0.000 0.495 62 W N 1.088 122.621 121.300 0.388 0.000 3.235 62 W HA 0.469 5.129 4.660 -0.000 0.000 0.318 62 W C -1.454 175.145 176.519 0.135 0.000 1.124 62 W CA -1.371 56.133 57.345 0.264 0.000 1.110 62 W CB 0.971 30.636 29.460 0.342 0.000 1.415 62 W HN 0.711 nan 8.180 nan 0.000 0.563 63 A N 3.462 126.071 122.820 -0.351 0.000 2.520 63 A HA 0.053 4.373 4.320 0.000 0.000 0.235 63 A C 1.508 179.084 177.584 -0.013 0.000 1.065 63 A CA 1.064 52.969 52.037 -0.220 0.000 0.764 63 A CB -0.125 18.635 19.000 -0.400 0.000 1.002 63 A HN 0.846 nan 8.150 nan 0.000 0.502 64 H N 1.797 120.785 119.070 -0.138 0.000 2.426 64 H HA -0.207 4.349 4.556 -0.000 0.000 0.298 64 H C 1.176 176.547 175.328 0.071 0.000 1.107 64 H CA 1.661 57.606 56.048 -0.173 0.000 1.298 64 H CB -0.599 29.061 29.762 -0.169 0.000 1.377 64 H HN 0.852 nan 8.280 nan 0.000 0.519 65 D N 1.111 121.186 120.400 -0.543 0.000 2.239 65 D HA -0.209 4.431 4.640 0.000 0.000 0.202 65 D C 1.762 178.038 176.300 -0.041 0.000 0.993 65 D CA 0.859 54.705 54.000 -0.257 0.000 0.874 65 D CB -0.299 40.364 40.800 -0.228 0.000 0.922 65 D HN 0.269 nan 8.370 nan 0.000 0.464 66 R N -0.600 119.935 120.500 0.059 0.000 2.210 66 R HA 0.088 4.428 4.340 0.000 0.000 0.203 66 R C 2.187 178.130 176.300 -0.596 0.000 1.010 66 R CA 0.017 55.968 56.100 -0.248 0.000 1.008 66 R CB -0.891 29.200 30.300 -0.349 0.000 0.923 66 R HN 0.254 nan 8.270 nan 0.000 0.469 67 F N 0.583 120.272 119.950 -0.436 0.000 2.161 67 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 67 F C 2.469 178.070 175.800 -0.331 0.000 1.089 67 F CA 1.478 59.289 58.000 -0.315 0.000 1.282 67 F CB -1.130 37.849 39.000 -0.036 0.000 1.010 67 F HN 0.142 nan 8.300 nan 0.000 0.485 68 G N -0.406 108.250 108.800 -0.240 0.000 2.450 68 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 68 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 68 G C 2.053 176.506 174.900 -0.746 0.000 1.130 68 G CA 0.924 45.558 45.100 -0.776 0.000 0.760 68 G HN 0.535 nan 8.290 nan 0.000 0.557 69 G N -0.280 108.253 108.800 -0.445 0.000 2.403 69 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 69 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 69 G C 1.583 176.433 174.900 -0.084 0.000 1.154 69 G CA 0.854 45.794 45.100 -0.266 0.000 0.784 69 G HN 0.364 nan 8.290 nan 0.000 0.538 70 Y N 1.377 121.599 120.300 -0.130 0.000 2.133 70 Y HA 0.073 4.623 4.550 0.000 0.000 0.287 70 Y C 3.149 179.025 175.900 -0.039 0.000 1.134 70 Y CA 0.131 58.197 58.100 -0.058 0.000 1.133 70 Y CB -1.253 37.153 38.460 -0.091 0.000 0.987 70 Y HN 0.252 nan 8.280 nan 0.000 0.502 71 A N -0.053 122.830 122.820 0.105 0.000 1.908 71 A HA -0.290 4.030 4.320 0.000 0.000 0.218 71 A C 2.186 179.856 177.584 0.143 0.000 1.181 71 A CA 2.019 54.133 52.037 0.129 0.000 0.627 71 A CB -0.876 18.234 19.000 0.185 0.000 0.818 71 A HN 0.413 nan 8.150 nan 0.000 0.445 72 Q N 0.131 119.963 119.800 0.053 0.000 2.368 72 Q HA -0.046 4.294 4.340 0.000 0.000 0.210 72 Q C 1.389 177.442 176.000 0.088 0.000 0.982 72 Q CA 1.817 57.714 55.803 0.157 0.000 0.884 72 Q CB -0.352 28.430 28.738 0.073 0.000 0.933 72 Q HN 0.489 nan 8.270 nan 0.000 0.460 73 S N -1.292 114.445 115.700 0.062 0.000 2.554 73 S HA 0.348 4.818 4.470 0.000 0.000 0.226 73 S C 0.667 175.283 174.600 0.027 0.000 0.980 73 S CA 0.203 58.423 58.200 0.034 0.000 0.939 73 S CB 0.643 63.858 63.200 0.024 0.000 0.832 73 S HN 0.611 nan 8.310 nan 0.000 0.486 74 G N 1.724 110.557 108.800 0.055 0.000 2.249 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 74 G C 0.488 175.400 174.900 0.020 0.000 1.036 74 G CA 0.461 45.586 45.100 0.042 0.000 0.824 74 G HN 0.538 nan 8.290 nan 0.000 0.504 75 L N -1.437 119.806 121.223 0.035 0.000 2.477 75 L HA 0.393 4.733 4.340 0.000 0.000 0.220 75 L C 1.408 178.321 176.870 0.072 0.000 1.106 75 L CA 0.253 55.088 54.840 -0.009 0.000 0.851 75 L CB 0.063 42.072 42.059 -0.083 0.000 0.994 75 L HN 0.230 nan 8.230 nan 0.000 0.462 76 L N -0.105 121.187 121.223 0.115 0.000 2.331 76 L HA 0.601 4.941 4.340 0.000 0.000 0.275 76 L C 0.092 177.022 176.870 0.100 0.000 1.022 76 L CA -0.618 54.297 54.840 0.125 0.000 0.812 76 L CB 1.806 43.961 42.059 0.159 0.000 1.257 76 L HN -0.111 nan 8.230 nan 0.000 0.435 77 A N 1.804 124.678 122.820 0.090 0.000 2.301 77 A HA 0.272 4.592 4.320 0.000 0.000 0.298 77 A C -0.067 177.563 177.584 0.078 0.000 1.185 77 A CA -0.421 51.659 52.037 0.072 0.000 0.830 77 A CB 0.490 19.526 19.000 0.060 0.000 1.112 77 A HN 0.783 nan 8.150 nan 0.000 0.508 78 E N 2.463 122.700 120.200 0.063 0.000 2.465 78 E HA 0.088 4.438 4.350 0.000 0.000 0.260 78 E C -0.526 176.090 176.600 0.026 0.000 0.980 78 E CA -0.184 56.245 56.400 0.049 0.000 0.927 78 E CB 0.271 29.992 29.700 0.035 0.000 0.934 78 E HN 0.443 nan 8.360 nan 0.000 0.459 79 I N 4.325 124.890 120.570 -0.009 0.000 2.428 79 I HA 0.062 4.232 4.170 0.000 0.000 0.289 79 I C 0.679 176.754 176.117 -0.071 0.000 1.019 79 I CA -0.066 61.187 61.300 -0.078 0.000 1.351 79 I CB 1.039 38.873 38.000 -0.277 0.000 1.412 79 I HN 0.620 nan 8.210 nan 0.000 0.513 80 T N 3.350 117.880 114.554 -0.040 0.000 3.585 80 T HA 0.383 4.733 4.350 0.000 0.000 0.252 80 T C -2.202 172.486 174.700 -0.021 0.000 1.382 80 T CA -1.315 60.763 62.100 -0.037 0.000 1.584 80 T CB 0.313 69.173 68.868 -0.013 0.000 0.892 80 T HN 0.369 nan 8.240 nan 0.000 0.671 81 P HA 0.317 nan 4.420 nan 0.000 0.278 81 P C -0.387 176.916 177.300 0.005 0.000 1.238 81 P CA -0.266 62.861 63.100 0.044 0.000 0.794 81 P CB 0.897 32.728 31.700 0.219 0.000 0.955 82 D N 0.479 120.907 120.400 0.047 0.000 2.368 82 D HA 0.015 4.655 4.640 0.000 0.000 0.240 82 D C 1.266 177.583 176.300 0.028 0.000 1.169 82 D CA -0.653 53.364 54.000 0.029 0.000 0.906 82 D CB 0.846 41.671 40.800 0.042 0.000 1.187 82 D HN 0.216 nan 8.370 nan 0.000 0.435 83 K N 0.978 121.368 120.400 -0.017 0.000 2.211 83 K HA -0.231 4.089 4.320 0.000 0.000 0.204 83 K C 1.757 178.353 176.600 -0.005 0.000 1.047 83 K CA 1.183 57.443 56.287 -0.045 0.000 0.935 83 K CB -0.416 32.057 32.500 -0.045 0.000 0.728 83 K HN 0.625 nan 8.250 nan 0.000 0.452 84 A N 0.207 123.053 122.820 0.044 0.000 1.968 84 A HA -0.111 4.209 4.320 0.000 0.000 0.217 84 A C 1.884 179.539 177.584 0.118 0.000 1.169 84 A CA 0.792 52.868 52.037 0.064 0.000 0.638 84 A CB -0.501 18.540 19.000 0.068 0.000 0.812 84 A HN 0.425 nan 8.150 nan 0.000 0.446 85 F N 0.594 120.558 119.950 0.023 0.000 2.187 85 F HA -0.065 4.462 4.527 0.000 0.000 0.295 85 F C 2.404 178.299 175.800 0.158 0.000 1.091 85 F CA 1.711 59.766 58.000 0.091 0.000 1.308 85 F CB -0.378 38.700 39.000 0.131 0.000 1.030 85 F HN 0.264 nan 8.300 nan 0.000 0.487 86 Q N -0.130 119.716 119.800 0.076 0.000 2.248 86 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 86 Q C 1.357 177.383 176.000 0.042 0.000 0.984 86 Q CA 1.564 57.284 55.803 -0.138 0.000 0.875 86 Q CB -0.323 28.080 28.738 -0.558 0.000 0.910 86 Q HN 0.439 nan 8.270 nan 0.000 0.433 87 D N 0.272 120.661 120.400 -0.019 0.000 2.317 87 D HA -0.053 4.587 4.640 0.000 0.000 0.211 87 D C 1.272 177.536 176.300 -0.061 0.000 0.966 87 D CA 0.752 54.742 54.000 -0.016 0.000 0.876 87 D CB 0.135 40.922 40.800 -0.022 0.000 0.927 87 D HN 0.212 nan 8.370 nan 0.000 0.519 88 K N -0.203 120.118 120.400 -0.132 0.000 2.288 88 K HA 0.057 4.377 4.320 0.000 0.000 0.201 88 K C 0.799 177.227 176.600 -0.286 0.000 1.048 88 K CA 0.469 56.618 56.287 -0.231 0.000 0.956 88 K CB 0.483 32.761 32.500 -0.369 0.000 0.746 88 K HN 0.116 nan 8.250 nan 0.000 0.461 89 L N 0.437 121.547 121.223 -0.188 0.000 2.334 89 L HA 0.308 4.648 4.340 0.000 0.000 0.270 89 L C -0.295 176.451 176.870 -0.208 0.000 1.018 89 L CA -1.314 53.346 54.840 -0.299 0.000 0.811 89 L CB 0.550 42.312 42.059 -0.496 0.000 1.271 89 L HN -0.086 nan 8.230 nan 0.000 0.443 90 Y N 1.654 121.846 120.300 -0.180 0.000 2.544 90 Y HA 0.043 4.593 4.550 0.000 0.000 0.330 90 Y C -1.390 174.431 175.900 -0.132 0.000 1.136 90 Y CA -1.324 56.706 58.100 -0.117 0.000 1.417 90 Y CB 0.019 38.389 38.460 -0.150 0.000 1.229 90 Y HN 0.426 nan 8.280 nan 0.000 0.532 91 P HA -0.303 nan 4.420 nan 0.000 0.217 91 P C 1.526 178.946 177.300 0.199 0.000 1.162 91 P CA 2.053 65.320 63.100 0.279 0.000 0.901 91 P CB -0.176 31.676 31.700 0.252 0.000 0.793 92 F N -0.379 119.649 119.950 0.130 0.000 2.333 92 F HA -0.139 4.388 4.527 0.000 0.000 0.300 92 F C 1.825 177.630 175.800 0.008 0.000 1.083 92 F CA 1.590 59.624 58.000 0.056 0.000 1.395 92 F CB -2.098 36.912 39.000 0.016 0.000 1.056 92 F HN -0.057 nan 8.300 nan 0.000 0.529 93 T N -3.350 110.729 114.554 -0.792 0.000 2.896 93 T HA -0.141 4.209 4.350 0.000 0.000 0.263 93 T C 1.634 176.108 174.700 -0.376 0.000 1.050 93 T CA 0.907 62.589 62.100 -0.698 0.000 1.140 93 T CB -1.196 67.179 68.868 -0.822 0.000 0.877 93 T HN 0.541 nan 8.240 nan 0.000 0.457 94 W N 2.217 123.397 121.300 -0.199 0.000 2.358 94 W HA -0.007 4.653 4.660 0.000 0.000 0.303 94 W C 2.122 178.587 176.519 -0.090 0.000 1.208 94 W CA 0.654 57.926 57.345 -0.121 0.000 1.274 94 W CB -0.208 29.202 29.460 -0.084 0.000 1.138 94 W HN 0.234 nan 8.180 nan 0.000 0.515 95 D N -0.147 120.345 120.400 0.154 0.000 2.218 95 D HA -0.145 4.495 4.640 0.000 0.000 0.204 95 D C 2.138 178.455 176.300 0.027 0.000 0.976 95 D CA 1.598 55.658 54.000 0.100 0.000 0.853 95 D CB -0.713 40.153 40.800 0.109 0.000 0.939 95 D HN 0.156 nan 8.370 nan 0.000 0.481 96 A N 0.577 123.350 122.820 -0.079 0.000 1.969 96 A HA -0.086 4.234 4.320 0.000 0.000 0.218 96 A C 1.962 179.454 177.584 -0.155 0.000 1.169 96 A CA 1.252 53.135 52.037 -0.257 0.000 0.635 96 A CB -0.222 18.488 19.000 -0.483 0.000 0.810 96 A HN 0.227 nan 8.150 nan 0.000 0.445 97 V N -3.048 116.826 119.914 -0.066 0.000 3.170 97 V HA 0.428 4.548 4.120 0.000 0.000 0.354 97 V C 0.314 176.475 176.094 0.111 0.000 1.350 97 V CA -0.391 61.910 62.300 0.002 0.000 1.244 97 V CB -0.848 30.934 31.823 -0.067 0.000 1.222 97 V HN 0.367 nan 8.190 nan 0.000 0.478 98 R N 0.936 121.514 120.500 0.130 0.000 2.288 98 R HA 0.450 4.790 4.340 0.000 0.000 0.326 98 R C -1.802 174.616 176.300 0.197 0.000 0.959 98 R CA -0.745 55.441 56.100 0.143 0.000 0.834 98 R CB 1.253 31.615 30.300 0.104 0.000 1.157 98 R HN 0.509 nan 8.270 nan 0.000 0.470 99 Y N 4.601 124.947 120.300 0.077 0.000 2.328 99 Y HA 0.206 4.756 4.550 -0.000 0.000 0.333 99 Y C -0.109 175.824 175.900 0.056 0.000 0.958 99 Y CA -0.804 57.340 58.100 0.074 0.000 1.167 99 Y CB 0.842 39.357 38.460 0.092 0.000 1.151 99 Y HN 0.899 nan 8.280 nan 0.000 0.470 100 N N 4.094 122.451 118.700 -0.571 0.000 2.754 100 N HA -0.249 4.491 4.740 0.000 0.000 0.248 100 N C 0.831 176.237 175.510 -0.173 0.000 1.093 100 N CA 0.721 53.516 53.050 -0.426 0.000 0.699 100 N CB -0.979 37.199 38.487 -0.515 0.000 1.016 100 N HN 1.204 nan 8.380 nan 0.000 0.552 101 G N -0.424 108.316 108.800 -0.098 0.000 2.258 101 G HA2 -0.343 3.617 3.960 0.000 0.000 0.233 101 G HA3 -0.343 3.617 3.960 0.000 0.000 0.233 101 G C -0.077 174.811 174.900 -0.020 0.000 1.006 101 G CA 0.687 45.758 45.100 -0.048 0.000 0.620 101 G HN 0.589 nan 8.290 nan 0.000 0.511 102 K N 0.904 121.302 120.400 -0.003 0.000 2.156 102 K HA 0.803 5.123 4.320 0.000 0.000 0.254 102 K C 0.114 176.752 176.600 0.062 0.000 0.950 102 K CA -1.121 55.180 56.287 0.023 0.000 0.849 102 K CB 2.150 34.668 32.500 0.029 0.000 1.100 102 K HN 0.162 nan 8.250 nan 0.000 0.434 103 L N 3.623 124.871 121.223 0.042 0.000 2.416 103 L HA 0.164 4.504 4.340 0.000 0.000 0.272 103 L C 0.996 177.914 176.870 0.081 0.000 1.161 103 L CA -0.154 54.727 54.840 0.067 0.000 0.845 103 L CB 0.362 42.435 42.059 0.022 0.000 1.119 103 L HN 0.820 nan 8.230 nan 0.000 0.464 104 I N -0.604 120.040 120.570 0.123 0.000 4.338 104 I HA 0.574 4.744 4.170 0.000 0.000 0.329 104 I C 0.304 176.533 176.117 0.186 0.000 1.378 104 I CA -0.207 61.194 61.300 0.168 0.000 1.170 104 I CB 0.687 38.840 38.000 0.256 0.000 1.206 104 I HN 0.486 nan 8.210 nan 0.000 0.432 105 A N 0.211 123.080 122.820 0.082 0.000 2.586 105 A HA 0.720 5.040 4.320 0.000 0.000 0.290 105 A C -2.180 175.355 177.584 -0.081 0.000 1.086 105 A CA -0.408 51.650 52.037 0.036 0.000 0.665 105 A CB 0.709 19.670 19.000 -0.064 0.000 1.279 105 A HN 0.148 nan 8.150 nan 0.000 0.423 106 Y N 0.594 120.863 120.300 -0.052 0.000 2.335 106 Y HA 0.465 5.015 4.550 0.000 0.000 0.339 106 Y C -2.253 173.476 175.900 -0.284 0.000 0.987 106 Y CA -1.816 56.217 58.100 -0.110 0.000 1.140 106 Y CB 1.380 39.834 38.460 -0.010 0.000 1.173 106 Y HN 0.389 nan 8.280 nan 0.000 0.486 107 P HA 0.037 nan 4.420 nan 0.000 0.268 107 P C -0.003 177.163 177.300 -0.224 0.000 1.205 107 P CA 0.348 63.229 63.100 -0.366 0.000 0.771 107 P CB 1.009 32.328 31.700 -0.635 0.000 0.858 108 I N 0.692 121.185 120.570 -0.128 0.000 3.650 108 I HA 0.412 4.582 4.170 0.000 0.000 0.261 108 I C 0.743 176.854 176.117 -0.011 0.000 1.154 108 I CA 0.391 61.678 61.300 -0.022 0.000 1.418 108 I CB -0.813 37.249 38.000 0.104 0.000 1.539 108 I HN 0.294 nan 8.210 nan 0.000 0.449 109 A N 0.594 123.411 122.820 -0.006 0.000 2.605 109 A HA 0.636 4.956 4.320 0.000 0.000 0.294 109 A C -1.299 176.311 177.584 0.044 0.000 1.062 109 A CA -0.375 51.680 52.037 0.030 0.000 0.682 109 A CB 1.347 20.384 19.000 0.062 0.000 1.278 109 A HN -0.156 nan 8.150 nan 0.000 0.410 110 V N 2.007 121.973 119.914 0.087 0.000 2.465 110 V HA 0.506 4.626 4.120 0.000 0.000 0.279 110 V C -0.027 176.147 176.094 0.133 0.000 1.045 110 V CA -0.095 62.287 62.300 0.137 0.000 0.938 110 V CB 1.001 32.955 31.823 0.218 0.000 0.986 110 V HN 0.929 nan 8.190 nan 0.000 0.467 111 E N 4.040 124.336 120.200 0.160 0.000 2.248 111 E HA 0.865 5.215 4.350 0.000 0.000 0.267 111 E C -0.881 175.848 176.600 0.215 0.000 0.877 111 E CA -0.980 55.529 56.400 0.183 0.000 0.759 111 E CB 2.565 32.429 29.700 0.273 0.000 1.182 111 E HN 0.697 nan 8.360 nan 0.000 0.418 112 A N 3.242 126.155 122.820 0.155 0.000 2.539 112 A HA 0.547 4.867 4.320 0.000 0.000 0.296 112 A C -0.899 176.718 177.584 0.055 0.000 1.073 112 A CA -0.909 51.209 52.037 0.135 0.000 0.700 112 A CB 1.139 20.205 19.000 0.111 0.000 1.296 112 A HN 0.625 nan 8.150 nan 0.000 0.405 113 L N 1.439 122.662 121.223 0.001 0.000 2.397 113 L HA 0.485 4.825 4.340 0.000 0.000 0.271 113 L C 0.389 177.260 176.870 0.002 0.000 1.148 113 L CA 0.047 54.859 54.840 -0.046 0.000 0.825 113 L CB 1.282 43.258 42.059 -0.138 0.000 1.117 113 L HN 0.745 nan 8.230 nan 0.000 0.456 114 S N 2.351 118.063 115.700 0.021 0.000 2.661 114 S HA 0.488 4.958 4.470 0.000 0.000 0.285 114 S C -1.025 173.591 174.600 0.026 0.000 1.138 114 S CA -0.659 57.569 58.200 0.046 0.000 0.855 114 S CB 2.146 65.412 63.200 0.110 0.000 1.136 114 S HN 0.416 nan 8.310 nan 0.000 0.484 115 L N 2.954 124.191 121.223 0.023 0.000 2.261 115 L HA 0.539 4.879 4.340 0.000 0.000 0.289 115 L C -1.442 175.491 176.870 0.104 0.000 1.059 115 L CA -0.255 54.595 54.840 0.016 0.000 0.816 115 L CB -0.378 41.660 42.059 -0.035 0.000 1.191 115 L HN 0.641 nan 8.230 nan 0.000 0.431 116 I N 6.795 127.398 120.570 0.056 0.000 2.359 116 I HA 0.332 4.502 4.170 0.000 0.000 0.294 116 I C -0.755 175.495 176.117 0.223 0.000 0.987 116 I CA -0.706 60.611 61.300 0.028 0.000 1.225 116 I CB 1.349 39.189 38.000 -0.266 0.000 1.366 116 I HN 0.528 nan 8.210 nan 0.000 0.466 117 Y N 3.921 124.366 120.300 0.240 0.000 2.553 117 Y HA 0.496 5.046 4.550 0.001 0.000 0.347 117 Y C -0.754 175.376 175.900 0.384 0.000 1.019 117 Y CA -1.507 56.813 58.100 0.367 0.000 1.032 117 Y CB 0.876 39.424 38.460 0.146 0.000 1.284 117 Y HN 0.440 nan 8.280 nan 0.000 0.466 118 N N 2.763 121.655 118.700 0.321 0.000 2.401 118 N HA 0.112 4.852 4.740 0.000 0.000 0.255 118 N C 0.230 175.816 175.510 0.126 0.000 1.110 118 N CA 0.052 53.138 53.050 0.060 0.000 0.949 118 N CB 0.983 39.371 38.487 -0.166 0.000 1.110 118 N HN 0.891 nan 8.380 nan 0.000 0.490 119 K N 1.826 122.244 120.400 0.030 0.000 2.280 119 K HA -0.102 4.218 4.320 0.000 0.000 0.202 119 K C 0.357 176.994 176.600 0.062 0.000 1.047 119 K CA 1.014 57.348 56.287 0.078 0.000 0.942 119 K CB 0.369 32.853 32.500 -0.027 0.000 0.739 119 K HN 0.520 nan 8.250 nan 0.000 0.457 120 D N 0.516 120.929 120.400 0.022 0.000 2.183 120 D HA -0.037 4.603 4.640 0.000 0.000 0.205 120 D C 1.825 178.130 176.300 0.009 0.000 0.962 120 D CA 0.879 54.882 54.000 0.006 0.000 0.849 120 D CB 0.146 40.936 40.800 -0.016 0.000 0.978 120 D HN 0.138 nan 8.370 nan 0.000 0.488 121 L N -0.491 120.737 121.223 0.008 0.000 2.249 121 L HA 0.093 4.433 4.340 0.000 0.000 0.207 121 L C 0.428 177.318 176.870 0.033 0.000 1.090 121 L CA 0.283 55.127 54.840 0.007 0.000 0.802 121 L CB 0.417 42.466 42.059 -0.017 0.000 0.947 121 L HN -0.041 nan 8.230 nan 0.000 0.453 122 L N 1.020 122.290 121.223 0.077 0.000 2.490 122 L HA 0.358 4.698 4.340 0.000 0.000 0.256 122 L C -1.846 175.099 176.870 0.125 0.000 1.089 122 L CA -1.519 53.367 54.840 0.077 0.000 0.916 122 L CB 1.196 43.298 42.059 0.073 0.000 1.188 122 L HN -0.275 nan 8.230 nan 0.000 0.476 123 P HA -0.083 nan 4.420 nan 0.000 0.222 123 P C -0.324 177.012 177.300 0.059 0.000 1.147 123 P CA 0.847 64.000 63.100 0.087 0.000 0.790 123 P CB 0.350 32.072 31.700 0.037 0.000 0.780 124 N N 0.536 119.214 118.700 -0.038 0.000 2.504 124 N HA 0.235 4.975 4.740 0.000 0.000 0.280 124 N C -2.715 172.630 175.510 -0.275 0.000 1.052 124 N CA -1.416 51.555 53.050 -0.131 0.000 0.887 124 N CB 2.378 40.815 38.487 -0.084 0.000 1.323 124 N HN 0.065 nan 8.380 nan 0.000 0.509 125 P HA 0.168 nan 4.420 nan 0.000 0.271 125 P C -2.568 174.531 177.300 -0.336 0.000 1.216 125 P CA -0.772 61.947 63.100 -0.634 0.000 0.776 125 P CB 0.013 31.084 31.700 -1.049 0.000 0.881 126 P HA 0.075 nan 4.420 nan 0.000 0.264 126 P C 0.597 177.780 177.300 -0.196 0.000 1.193 126 P CA 0.065 63.051 63.100 -0.191 0.000 0.763 126 P CB 1.039 32.633 31.700 -0.177 0.000 0.810 127 K N 1.141 121.455 120.400 -0.142 0.000 2.305 127 K HA 0.018 4.338 4.320 0.000 0.000 0.199 127 K C 0.792 177.327 176.600 -0.109 0.000 1.047 127 K CA 0.836 57.052 56.287 -0.119 0.000 0.976 127 K CB 0.243 32.692 32.500 -0.084 0.000 0.765 127 K HN 0.696 nan 8.250 nan 0.000 0.474 128 T N -5.020 109.470 114.554 -0.106 0.000 2.901 128 T HA 0.203 4.553 4.350 0.000 0.000 0.293 128 T C 0.130 174.781 174.700 -0.081 0.000 1.084 128 T CA -0.963 61.099 62.100 -0.063 0.000 1.008 128 T CB 0.724 69.584 68.868 -0.013 0.000 1.170 128 T HN 0.182 nan 8.240 nan 0.000 0.509 129 W N 0.453 121.734 121.300 -0.032 0.000 2.443 129 W HA 0.150 4.810 4.660 -0.000 0.000 0.296 129 W C 2.265 178.837 176.519 0.089 0.000 1.202 129 W CA 0.699 58.039 57.345 -0.009 0.000 1.312 129 W CB -0.125 29.220 29.460 -0.192 0.000 1.120 129 W HN 0.836 nan 8.180 nan 0.000 0.536 130 E N 0.315 120.644 120.200 0.215 0.000 2.209 130 E HA -0.241 4.109 4.350 0.000 0.000 0.196 130 E C 1.606 178.332 176.600 0.210 0.000 0.993 130 E CA 1.650 58.197 56.400 0.245 0.000 0.819 130 E CB -0.373 29.379 29.700 0.087 0.000 0.745 130 E HN 0.496 nan 8.360 nan 0.000 0.477 131 E N 0.105 120.377 120.200 0.120 0.000 2.445 131 E HA -0.038 4.312 4.350 0.000 0.000 0.189 131 E C 0.162 176.799 176.600 0.060 0.000 1.069 131 E CA 0.163 56.602 56.400 0.066 0.000 0.871 131 E CB 0.126 29.834 29.700 0.013 0.000 0.991 131 E HN 0.129 nan 8.360 nan 0.000 0.481 132 Q N -0.332 119.502 119.800 0.056 0.000 2.474 132 Q HA -0.120 4.220 4.340 0.000 0.000 0.166 132 Q C -0.696 175.352 176.000 0.081 0.000 0.582 132 Q CA 0.633 56.475 55.803 0.066 0.000 1.333 132 Q CB -1.615 27.155 28.738 0.054 0.000 0.943 132 Q HN 0.406 nan 8.270 nan 0.000 1.092 133 D N 2.786 123.242 120.400 0.092 0.000 2.570 133 D HA -0.047 4.593 4.640 0.000 0.000 0.243 133 D C -1.043 175.330 176.300 0.121 0.000 1.171 133 D CA -0.490 53.587 54.000 0.128 0.000 0.879 133 D CB 0.903 41.793 40.800 0.151 0.000 1.143 133 D HN 0.115 nan 8.370 nan 0.000 0.511 134 P HA -0.200 nan 4.420 nan 0.000 0.218 134 P C 1.395 178.693 177.300 -0.004 0.000 1.146 134 P CA 0.900 64.088 63.100 0.148 0.000 0.820 134 P CB 0.226 32.082 31.700 0.260 0.000 0.778 135 R N 0.073 120.502 120.500 -0.118 0.000 2.092 135 R HA -0.055 4.285 4.340 0.000 0.000 0.231 135 R C 2.091 178.231 176.300 -0.266 0.000 1.119 135 R CA 1.140 56.928 56.100 -0.519 0.000 0.970 135 R CB -0.417 29.554 30.300 -0.549 0.000 0.864 135 R HN 0.042 nan 8.270 nan 0.000 0.440 136 V N 0.773 120.657 119.914 -0.050 0.000 2.453 136 V HA -0.120 4.000 4.120 0.000 0.000 0.247 136 V C 2.016 178.150 176.094 0.068 0.000 1.048 136 V CA 1.313 63.656 62.300 0.072 0.000 1.049 136 V CB -0.415 31.500 31.823 0.154 0.000 0.672 136 V HN 0.234 nan 8.190 nan 0.000 0.457 137 R N 0.548 121.069 120.500 0.035 0.000 2.323 137 R HA 0.145 4.485 4.340 0.000 0.000 0.198 137 R C 1.609 177.911 176.300 0.002 0.000 0.988 137 R CA 0.620 56.749 56.100 0.049 0.000 1.041 137 R CB -0.787 29.551 30.300 0.064 0.000 0.926 137 R HN 0.633 nan 8.270 nan 0.000 0.476 138 G N 1.108 109.834 108.800 -0.124 0.000 2.246 138 G HA2 -0.252 3.708 3.960 0.000 0.000 0.273 138 G HA3 -0.252 3.708 3.960 0.000 0.000 0.273 138 G C 0.465 175.252 174.900 -0.188 0.000 1.055 138 G CA 0.142 45.105 45.100 -0.227 0.000 0.851 138 G HN 0.261 nan 8.290 nan 0.000 0.500 139 L N -0.980 120.131 121.223 -0.187 0.000 2.200 139 L HA 0.364 4.704 4.340 0.000 0.000 0.200 139 L C 1.226 178.120 176.870 0.039 0.000 1.072 139 L CA 1.533 56.379 54.840 0.011 0.000 0.787 139 L CB -0.292 41.828 42.059 0.101 0.000 0.957 139 L HN 0.625 nan 8.230 nan 0.000 0.459 140 Y N -2.594 117.540 120.300 -0.276 0.000 2.425 140 Y HA 0.675 5.225 4.550 -0.000 0.000 0.344 140 Y C -1.355 174.314 175.900 -0.385 0.000 0.969 140 Y CA -2.316 55.683 58.100 -0.168 0.000 1.052 140 Y CB 0.622 39.043 38.460 -0.066 0.000 1.215 140 Y HN -0.137 nan 8.280 nan 0.000 0.451 141 F N 3.899 123.839 119.950 -0.016 0.000 2.382 141 F HA 0.481 5.009 4.527 0.000 0.000 0.361 141 F C 0.630 176.419 175.800 -0.020 0.000 1.109 141 F CA -1.327 56.615 58.000 -0.097 0.000 1.031 141 F CB 1.843 40.815 39.000 -0.047 0.000 1.234 141 F HN 0.717 nan 8.300 nan 0.000 0.445 142 K N 1.468 121.868 120.400 0.000 0.000 3.186 142 K HA -0.288 4.032 4.320 0.000 0.000 0.302 142 K C 1.127 177.723 176.600 -0.006 0.000 1.160 142 K CA 1.320 57.605 56.287 -0.003 0.000 0.911 142 K CB -1.078 31.420 32.500 -0.003 0.000 1.228 142 K HN 1.196 nan 8.250 nan 0.000 0.430 143 G N 0.136 108.933 108.800 -0.005 0.000 2.165 143 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 143 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 143 G C -0.330 174.565 174.900 -0.007 0.000 1.035 143 G CA 0.587 45.682 45.100 -0.008 0.000 0.744 143 G HN 0.307 nan 8.290 nan 0.000 0.501 144 K N -0.587 119.812 120.400 -0.002 0.000 2.466 144 K HA 0.776 5.096 4.320 0.000 0.000 0.260 144 K C -0.117 176.493 176.600 0.017 0.000 1.011 144 K CA -0.588 55.700 56.287 0.001 0.000 0.871 144 K CB 1.685 34.182 32.500 -0.006 0.000 1.404 144 K HN 0.146 nan 8.250 nan 0.000 0.450 145 S N -0.192 115.524 115.700 0.026 0.000 2.681 145 S HA 0.497 4.967 4.470 0.000 0.000 0.299 145 S C 0.351 174.992 174.600 0.069 0.000 1.113 145 S CA -0.670 57.562 58.200 0.053 0.000 1.013 145 S CB 1.715 64.949 63.200 0.056 0.000 1.076 145 S HN 0.721 nan 8.310 nan 0.000 0.534 146 A N -0.024 122.854 122.820 0.096 0.000 1.973 146 A HA 0.540 4.860 4.320 0.000 0.000 0.210 146 A C 0.170 177.827 177.584 0.123 0.000 1.200 146 A CA 0.570 52.663 52.037 0.094 0.000 0.707 146 A CB -0.110 18.943 19.000 0.089 0.000 0.862 146 A HN 0.572 nan 8.150 nan 0.000 0.461 147 L N -0.892 120.425 121.223 0.157 0.000 2.482 147 L HA 0.713 5.053 4.340 0.000 0.000 0.263 147 L C -1.431 175.580 176.870 0.235 0.000 0.957 147 L CA -0.117 54.855 54.840 0.221 0.000 0.836 147 L CB 1.907 44.121 42.059 0.258 0.000 1.324 147 L HN 0.239 nan 8.230 nan 0.000 0.406 148 M N 6.139 125.903 119.600 0.273 0.000 2.206 148 M HA 0.497 4.977 4.480 0.000 0.000 0.272 148 M C -1.684 174.770 176.300 0.256 0.000 1.012 148 M CA -0.337 55.069 55.300 0.177 0.000 0.986 148 M CB 1.701 34.368 32.600 0.112 0.000 1.740 148 M HN 0.575 nan 8.290 nan 0.000 0.472 149 F N 0.505 120.475 119.950 0.033 0.000 2.643 149 F HA 0.596 5.123 4.527 -0.001 0.000 0.314 149 F C -0.380 175.358 175.800 -0.104 0.000 1.096 149 F CA -1.327 56.655 58.000 -0.031 0.000 0.953 149 F CB 0.797 39.841 39.000 0.074 0.000 1.345 149 F HN 0.418 nan 8.300 nan 0.000 0.468 150 N N 1.877 120.499 118.700 -0.131 0.000 2.399 150 N HA 0.071 4.811 4.740 0.000 0.000 0.284 150 N C 0.207 175.651 175.510 -0.110 0.000 1.283 150 N CA 0.255 53.137 53.050 -0.279 0.000 0.972 150 N CB 0.156 38.261 38.487 -0.638 0.000 1.328 150 N HN 0.824 nan 8.380 nan 0.000 0.486 151 L N 2.029 123.165 121.223 -0.144 0.000 2.558 151 L HA 0.032 4.372 4.340 0.000 0.000 0.225 151 L C 1.761 178.656 176.870 0.041 0.000 1.128 151 L CA 0.250 55.050 54.840 -0.067 0.000 0.868 151 L CB 0.002 41.942 42.059 -0.198 0.000 1.006 151 L HN 0.458 nan 8.230 nan 0.000 0.454 152 Q N -0.142 119.683 119.800 0.041 0.000 2.311 152 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 152 Q C 0.192 176.275 176.000 0.140 0.000 0.954 152 Q CA 0.739 56.584 55.803 0.070 0.000 0.885 152 Q CB 0.221 28.988 28.738 0.049 0.000 0.963 152 Q HN 0.328 nan 8.270 nan 0.000 0.471 153 E N 1.475 121.819 120.200 0.239 0.000 2.133 153 E HA 0.160 4.510 4.350 0.000 0.000 0.274 153 E C -1.787 175.083 176.600 0.451 0.000 0.930 153 E CA -2.221 54.386 56.400 0.346 0.000 0.770 153 E CB 1.665 31.678 29.700 0.521 0.000 1.104 153 E HN -0.063 nan 8.360 nan 0.000 0.403 154 P HA -0.155 nan 4.420 nan 0.000 0.230 154 P C 1.190 178.816 177.300 0.542 0.000 1.158 154 P CA 0.693 64.059 63.100 0.443 0.000 0.769 154 P CB 0.174 32.155 31.700 0.468 0.000 0.807 155 Y N 0.516 120.920 120.300 0.173 0.000 2.224 155 Y HA -0.160 4.391 4.550 0.000 0.000 0.289 155 Y C 1.851 177.812 175.900 0.101 0.000 1.146 155 Y CA 1.558 59.664 58.100 0.011 0.000 1.182 155 Y CB -0.907 37.335 38.460 -0.363 0.000 0.983 155 Y HN -0.233 nan 8.280 nan 0.000 0.524 156 F N -1.203 118.945 119.950 0.330 0.000 2.416 156 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 156 F C 2.306 178.250 175.800 0.239 0.000 1.099 156 F CA 1.474 59.627 58.000 0.255 0.000 1.427 156 F CB -0.685 38.581 39.000 0.442 0.000 1.079 156 F HN -0.125 nan 8.300 nan 0.000 0.536 157 T N -0.557 114.296 114.554 0.497 0.000 3.035 157 T HA -0.147 4.203 4.350 0.000 0.000 0.259 157 T C 1.816 176.622 174.700 0.177 0.000 1.078 157 T CA 0.380 62.689 62.100 0.349 0.000 1.132 157 T CB -0.384 68.675 68.868 0.319 0.000 0.900 157 T HN 0.444 nan 8.240 nan 0.000 0.480 158 W N 3.668 125.051 121.300 0.139 0.000 2.321 158 W HA -0.127 4.534 4.660 0.001 0.000 0.306 158 W C -1.393 175.095 176.519 -0.051 0.000 1.217 158 W CA 1.472 58.866 57.345 0.081 0.000 1.257 158 W CB -1.265 28.343 29.460 0.247 0.000 1.145 158 W HN 0.226 nan 8.180 nan 0.000 0.509 159 P HA -0.233 nan 4.420 nan 0.000 0.218 159 P C 2.117 179.262 177.300 -0.257 0.000 1.146 159 P CA 1.592 64.628 63.100 -0.106 0.000 0.813 159 P CB -0.465 31.238 31.700 0.005 0.000 0.778 160 L N -0.870 120.140 121.223 -0.356 0.000 2.049 160 L HA -0.024 4.316 4.340 0.000 0.000 0.203 160 L C 2.688 179.175 176.870 -0.637 0.000 1.074 160 L CA 1.062 55.535 54.840 -0.612 0.000 0.749 160 L CB -0.494 41.082 42.059 -0.804 0.000 0.907 160 L HN -0.177 nan 8.230 nan 0.000 0.439 161 I N -0.044 120.158 120.570 -0.612 0.000 2.335 161 I HA -0.271 3.899 4.170 0.000 0.000 0.251 161 I C 2.517 178.193 176.117 -0.735 0.000 1.129 161 I CA 1.190 62.102 61.300 -0.647 0.000 1.402 161 I CB -0.404 37.193 38.000 -0.671 0.000 1.069 161 I HN 0.254 nan 8.210 nan 0.000 0.424 162 A N 0.440 122.715 122.820 -0.908 0.000 2.081 162 A HA 0.191 4.511 4.320 0.000 0.000 0.214 162 A C 2.543 179.949 177.584 -0.296 0.000 1.158 162 A CA 0.943 52.574 52.037 -0.676 0.000 0.724 162 A CB -0.437 18.110 19.000 -0.754 0.000 0.826 162 A HN 0.354 nan 8.150 nan 0.000 0.463 163 A N 0.380 123.048 122.820 -0.253 0.000 1.884 163 A HA -0.282 4.038 4.320 0.000 0.000 0.219 163 A C 1.734 179.318 177.584 -0.000 0.000 1.197 163 A CA 2.317 54.309 52.037 -0.075 0.000 0.637 163 A CB -0.605 18.386 19.000 -0.016 0.000 0.827 163 A HN 0.442 nan 8.150 nan 0.000 0.450 164 D N -3.176 117.241 120.400 0.030 0.000 2.340 164 D HA 0.360 5.000 4.640 0.000 0.000 0.217 164 D C 0.941 177.239 176.300 -0.003 0.000 1.081 164 D CA 1.145 55.174 54.000 0.048 0.000 0.842 164 D CB 0.240 41.124 40.800 0.141 0.000 0.934 164 D HN 0.484 nan 8.370 nan 0.000 0.511 165 G N -1.274 107.501 108.800 -0.041 0.000 3.302 165 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 165 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 165 G C 0.778 175.638 174.900 -0.067 0.000 1.008 165 G CA -0.195 44.895 45.100 -0.017 0.000 0.852 165 G HN 0.438 nan 8.290 nan 0.000 0.485 166 G N 0.517 109.190 108.800 -0.211 0.000 2.491 166 G HA2 0.597 4.557 3.960 0.000 0.000 0.238 166 G HA3 0.597 4.557 3.960 0.000 0.000 0.238 166 G C -0.270 174.577 174.900 -0.087 0.000 1.277 166 G CA 0.788 45.699 45.100 -0.315 0.000 0.851 166 G HN 1.392 nan 8.290 nan 0.000 0.573 167 Y N -1.844 118.569 120.300 0.188 0.000 2.609 167 Y HA 0.721 5.271 4.550 0.000 0.000 0.336 167 Y C 0.638 176.725 175.900 0.311 0.000 1.129 167 Y CA -1.040 57.276 58.100 0.360 0.000 1.040 167 Y CB 0.802 39.377 38.460 0.193 0.000 1.310 167 Y HN 0.662 nan 8.280 nan 0.000 0.460 168 A N 1.384 124.366 122.820 0.270 0.000 1.823 168 A HA 0.320 4.640 4.320 0.000 0.000 0.214 168 A C -0.293 176.926 177.584 -0.609 0.000 1.225 168 A CA 1.239 52.949 52.037 -0.545 0.000 0.604 168 A CB -0.498 17.873 19.000 -1.048 0.000 0.878 168 A HN 0.573 nan 8.150 nan 0.000 0.450 169 F N -1.497 118.490 119.950 0.062 0.000 2.556 169 F HA 0.510 5.038 4.527 0.001 0.000 0.314 169 F C -0.083 175.797 175.800 0.133 0.000 1.106 169 F CA -1.205 56.865 58.000 0.117 0.000 0.911 169 F CB 1.639 40.614 39.000 -0.043 0.000 1.190 169 F HN -0.020 nan 8.300 nan 0.000 0.448 170 K N 2.089 122.588 120.400 0.166 0.000 2.430 170 K HA -0.030 4.290 4.320 0.000 0.000 0.280 170 K C -1.285 175.409 176.600 0.156 0.000 1.063 170 K CA 0.320 56.538 56.287 -0.116 0.000 1.071 170 K CB -0.276 32.151 32.500 -0.122 0.000 0.899 170 K HN 0.565 nan 8.250 nan 0.000 0.473 171 Y N 3.873 124.178 120.300 0.009 0.000 2.751 171 Y HA 0.307 4.857 4.550 -0.000 0.000 0.333 171 Y C -0.888 174.960 175.900 -0.087 0.000 1.122 171 Y CA -0.831 57.253 58.100 -0.025 0.000 1.367 171 Y CB 0.309 38.755 38.460 -0.024 0.000 1.242 171 Y HN 0.654 nan 8.280 nan 0.000 0.505 172 E N 3.327 123.295 120.200 -0.386 0.000 2.171 172 E HA 0.336 4.686 4.350 0.000 0.000 0.271 172 E C -0.454 175.888 176.600 -0.430 0.000 0.916 172 E CA -0.537 55.655 56.400 -0.348 0.000 0.774 172 E CB 0.617 30.217 29.700 -0.166 0.000 1.128 172 E HN 0.649 nan 8.360 nan 0.000 0.403 173 N N 3.236 121.709 118.700 -0.379 0.000 2.725 173 N HA -0.240 4.500 4.740 0.000 0.000 0.251 173 N C 0.238 175.538 175.510 -0.350 0.000 1.031 173 N CA 0.557 53.433 53.050 -0.289 0.000 0.720 173 N CB -0.984 37.400 38.487 -0.172 0.000 0.930 173 N HN 0.846 nan 8.380 nan 0.000 0.543 174 G N -0.257 108.191 108.800 -0.586 0.000 2.198 174 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 174 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 174 G C -0.173 174.532 174.900 -0.325 0.000 1.042 174 G CA 0.966 45.823 45.100 -0.406 0.000 0.791 174 G HN 0.905 nan 8.290 nan 0.000 0.502 175 K N -2.009 118.056 120.400 -0.558 0.000 2.598 175 K HA 0.586 4.906 4.320 0.000 0.000 0.271 175 K C -1.010 175.460 176.600 -0.217 0.000 0.947 175 K CA -1.359 54.780 56.287 -0.247 0.000 0.854 175 K CB 0.972 33.396 32.500 -0.127 0.000 1.401 175 K HN -0.003 nan 8.250 nan 0.000 0.415 176 Y N 1.017 121.404 120.300 0.145 0.000 2.304 176 Y HA 0.218 4.768 4.550 -0.000 0.000 0.328 176 Y C 0.102 176.037 175.900 0.059 0.000 1.123 176 Y CA -0.260 57.926 58.100 0.144 0.000 1.218 176 Y CB 1.067 39.591 38.460 0.107 0.000 1.207 176 Y HN 0.630 nan 8.280 nan 0.000 0.495 177 D N 4.098 124.651 120.400 0.254 0.000 2.473 177 D HA 0.105 4.745 4.640 0.000 0.000 0.226 177 D C 0.792 177.232 176.300 0.234 0.000 1.089 177 D CA -0.303 53.798 54.000 0.169 0.000 0.883 177 D CB 0.560 41.432 40.800 0.120 0.000 1.029 177 D HN 0.616 nan 8.370 nan 0.000 0.517 178 I N 1.188 121.847 120.570 0.148 0.000 2.850 178 I HA -0.085 4.085 4.170 0.000 0.000 0.266 178 I C 1.281 177.574 176.117 0.293 0.000 1.257 178 I CA 0.993 62.366 61.300 0.121 0.000 1.465 178 I CB -0.088 37.825 38.000 -0.145 0.000 1.091 178 I HN -0.004 nan 8.210 nan 0.000 0.467 179 K N 0.838 121.369 120.400 0.218 0.000 2.410 179 K HA 0.159 4.479 4.320 0.000 0.000 0.200 179 K C -0.105 176.620 176.600 0.208 0.000 1.023 179 K CA 0.194 56.598 56.287 0.196 0.000 1.149 179 K CB -0.135 32.444 32.500 0.132 0.000 0.859 179 K HN 0.355 nan 8.250 nan 0.000 0.514 180 D N 1.220 121.782 120.400 0.271 0.000 2.412 180 D HA 0.104 4.744 4.640 0.000 0.000 0.276 180 D C -0.903 175.596 176.300 0.331 0.000 1.196 180 D CA -0.429 53.730 54.000 0.265 0.000 0.905 180 D CB 0.675 41.613 40.800 0.229 0.000 1.081 180 D HN -0.280 nan 8.370 nan 0.000 0.502 181 V N 1.523 121.565 119.914 0.213 0.000 2.509 181 V HA 0.645 4.765 4.120 0.000 0.000 0.284 181 V C 1.441 177.564 176.094 0.048 0.000 1.047 181 V CA -0.511 61.829 62.300 0.065 0.000 0.952 181 V CB 1.792 33.598 31.823 -0.029 0.000 0.988 181 V HN 0.573 nan 8.190 nan 0.000 0.469 182 G N 1.930 110.630 108.800 -0.167 0.000 4.331 182 G HA2 0.314 4.274 3.960 0.000 0.000 0.299 182 G HA3 0.314 4.274 3.960 0.000 0.000 0.299 182 G C 0.613 175.253 174.900 -0.433 0.000 1.158 182 G CA 0.423 45.064 45.100 -0.765 0.000 0.916 182 G HN 0.801 nan 8.290 nan 0.000 0.553 183 V N -3.236 116.606 119.914 -0.120 0.000 3.649 183 V HA 0.180 4.300 4.120 0.000 0.000 0.275 183 V C 1.271 177.315 176.094 -0.083 0.000 1.281 183 V CA 1.286 63.567 62.300 -0.031 0.000 1.143 183 V CB 0.572 32.459 31.823 0.108 0.000 0.892 183 V HN 0.169 nan 8.190 nan 0.000 0.441 184 D N 1.380 121.720 120.400 -0.100 0.000 2.369 184 D HA 0.077 4.717 4.640 0.000 0.000 0.211 184 D C 0.900 177.149 176.300 -0.086 0.000 1.077 184 D CA 0.009 53.966 54.000 -0.071 0.000 0.842 184 D CB -0.021 40.756 40.800 -0.038 0.000 0.947 184 D HN 0.863 nan 8.370 nan 0.000 0.509 185 N N -0.931 117.685 118.700 -0.140 0.000 2.381 185 N HA 0.177 4.917 4.740 0.000 0.000 0.254 185 N C 1.248 176.705 175.510 -0.087 0.000 1.264 185 N CA -0.036 52.944 53.050 -0.116 0.000 0.942 185 N CB 1.108 39.496 38.487 -0.165 0.000 1.190 185 N HN -0.119 nan 8.380 nan 0.000 0.495 186 A N 0.603 123.391 122.820 -0.053 0.000 1.940 186 A HA -0.102 4.218 4.320 0.000 0.000 0.219 186 A C 2.153 179.715 177.584 -0.036 0.000 1.176 186 A CA 1.847 53.864 52.037 -0.033 0.000 0.631 186 A CB -1.577 17.414 19.000 -0.015 0.000 0.814 186 A HN 0.880 nan 8.150 nan 0.000 0.446 187 G N -0.721 108.049 108.800 -0.051 0.000 2.422 187 G HA2 0.031 3.991 3.960 0.000 0.000 0.218 187 G HA3 0.031 3.991 3.960 0.000 0.000 0.218 187 G C 1.703 176.544 174.900 -0.099 0.000 1.146 187 G CA 1.355 46.427 45.100 -0.046 0.000 0.769 187 G HN 0.794 nan 8.290 nan 0.000 0.547 188 A N 0.703 123.426 122.820 -0.162 0.000 1.929 188 A HA 0.089 4.409 4.320 0.000 0.000 0.216 188 A C 2.295 179.784 177.584 -0.159 0.000 1.176 188 A CA 1.803 53.706 52.037 -0.224 0.000 0.628 188 A CB -0.274 18.584 19.000 -0.237 0.000 0.816 188 A HN 0.361 nan 8.150 nan 0.000 0.444 189 K N -0.138 120.203 120.400 -0.098 0.000 2.026 189 K HA -0.065 4.255 4.320 0.000 0.000 0.208 189 K C 2.331 178.911 176.600 -0.034 0.000 1.048 189 K CA 1.149 57.400 56.287 -0.061 0.000 0.929 189 K CB -0.378 32.101 32.500 -0.035 0.000 0.713 189 K HN 0.411 nan 8.250 nan 0.000 0.439 190 A N 1.275 124.100 122.820 0.008 0.000 1.917 190 A HA -0.165 4.155 4.320 0.000 0.000 0.219 190 A C 2.387 180.017 177.584 0.077 0.000 1.182 190 A CA 2.190 54.297 52.037 0.116 0.000 0.633 190 A CB -1.269 17.845 19.000 0.190 0.000 0.819 190 A HN 0.471 nan 8.150 nan 0.000 0.448 191 G N -0.587 108.116 108.800 -0.162 0.000 2.394 191 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 191 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 191 G C 1.471 176.145 174.900 -0.377 0.000 1.176 191 G CA 1.037 45.791 45.100 -0.576 0.000 0.786 191 G HN 0.477 nan 8.290 nan 0.000 0.533 192 L N 0.980 122.067 121.223 -0.226 0.000 2.046 192 L HA 0.003 4.343 4.340 0.000 0.000 0.208 192 L C 2.873 179.692 176.870 -0.085 0.000 1.077 192 L CA 2.488 57.242 54.840 -0.144 0.000 0.747 192 L CB -1.048 40.949 42.059 -0.104 0.000 0.896 192 L HN 0.182 nan 8.230 nan 0.000 0.432 193 T N -0.564 113.963 114.554 -0.044 0.000 2.665 193 T HA -0.273 4.077 4.350 0.000 0.000 0.268 193 T C 1.646 176.362 174.700 0.026 0.000 1.035 193 T CA 2.064 64.166 62.100 0.004 0.000 1.151 193 T CB -0.567 68.327 68.868 0.043 0.000 0.862 193 T HN 0.432 nan 8.240 nan 0.000 0.438 194 F N 1.318 121.208 119.950 -0.101 0.000 2.126 194 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 194 F C 1.971 177.707 175.800 -0.107 0.000 1.096 194 F CA 0.976 58.928 58.000 -0.081 0.000 1.255 194 F CB -0.485 38.417 39.000 -0.163 0.000 0.997 194 F HN 0.076 nan 8.300 nan 0.000 0.479 195 L N -0.115 121.063 121.223 -0.075 0.000 2.017 195 L HA -0.165 4.175 4.340 0.000 0.000 0.208 195 L C 2.241 179.038 176.870 -0.121 0.000 1.073 195 L CA 1.742 56.520 54.840 -0.103 0.000 0.745 195 L CB -0.962 41.055 42.059 -0.069 0.000 0.894 195 L HN 0.048 nan 8.230 nan 0.000 0.432 196 V N -0.201 119.657 119.914 -0.094 0.000 2.407 196 V HA -0.284 3.836 4.120 0.000 0.000 0.248 196 V C 2.270 178.310 176.094 -0.089 0.000 1.055 196 V CA 1.864 64.120 62.300 -0.074 0.000 1.049 196 V CB -0.870 30.923 31.823 -0.050 0.000 0.662 196 V HN 0.455 nan 8.190 nan 0.000 0.455 197 D N 0.118 120.440 120.400 -0.131 0.000 2.117 197 D HA -0.117 4.523 4.640 0.000 0.000 0.197 197 D C 2.145 178.364 176.300 -0.134 0.000 0.987 197 D CA 1.139 55.058 54.000 -0.134 0.000 0.829 197 D CB -0.234 40.461 40.800 -0.175 0.000 0.961 197 D HN 0.337 nan 8.370 nan 0.000 0.460 198 L N 0.336 121.420 121.223 -0.232 0.000 2.042 198 L HA -0.152 4.188 4.340 0.000 0.000 0.210 198 L C 2.458 179.345 176.870 0.029 0.000 1.076 198 L CA 0.799 55.571 54.840 -0.113 0.000 0.749 198 L CB -0.360 41.608 42.059 -0.151 0.000 0.893 198 L HN 0.077 nan 8.230 nan 0.000 0.432 199 I N -0.345 120.208 120.570 -0.029 0.000 2.202 199 I HA -0.267 3.903 4.170 0.000 0.000 0.242 199 I C 2.513 178.619 176.117 -0.019 0.000 1.091 199 I CA 1.331 62.617 61.300 -0.024 0.000 1.368 199 I CB -0.353 37.619 38.000 -0.045 0.000 1.058 199 I HN 0.195 nan 8.210 nan 0.000 0.410 200 K N 0.736 121.123 120.400 -0.021 0.000 2.147 200 K HA -0.122 4.198 4.320 0.000 0.000 0.205 200 K C 1.044 177.638 176.600 -0.009 0.000 1.049 200 K CA 1.104 57.380 56.287 -0.018 0.000 0.936 200 K CB -0.151 32.338 32.500 -0.019 0.000 0.722 200 K HN 0.221 nan 8.250 nan 0.000 0.446 201 N N 1.025 119.741 118.700 0.027 0.000 2.362 201 N HA 0.002 4.742 4.740 0.000 0.000 0.211 201 N C -0.679 174.759 175.510 -0.121 0.000 1.170 201 N CA 0.306 53.376 53.050 0.034 0.000 0.828 201 N CB 0.415 39.033 38.487 0.218 0.000 1.034 201 N HN -0.047 nan 8.380 nan 0.000 0.475 202 K N -0.611 119.733 120.400 -0.094 0.000 3.069 202 K HA -0.215 4.105 4.320 0.000 0.000 0.267 202 K C 0.335 176.811 176.600 -0.206 0.000 1.082 202 K CA 0.541 56.744 56.287 -0.140 0.000 0.782 202 K CB -1.825 30.583 32.500 -0.153 0.000 1.230 202 K HN 0.525 nan 8.250 nan 0.000 0.488 203 H N -1.538 117.514 119.070 -0.029 0.000 2.547 203 H HA 0.265 4.821 4.556 -0.000 0.000 0.272 203 H C 0.438 175.760 175.328 -0.010 0.000 0.971 203 H CA 0.846 56.887 56.048 -0.012 0.000 1.245 203 H CB 0.380 30.136 29.762 -0.011 0.000 1.440 203 H HN 0.261 nan 8.280 nan 0.000 0.540 204 M N 0.664 120.302 119.600 0.064 0.000 2.465 204 M HA 0.223 4.703 4.480 0.000 0.000 0.284 204 M C -1.340 174.936 176.300 -0.039 0.000 1.212 204 M CA -0.516 54.785 55.300 0.001 0.000 0.910 204 M CB 2.727 35.313 32.600 -0.024 0.000 1.725 204 M HN -0.073 nan 8.290 nan 0.000 0.477 205 N N 1.383 120.049 118.700 -0.057 0.000 2.499 205 N HA 0.319 5.059 4.740 0.000 0.000 0.281 205 N C 0.356 175.821 175.510 -0.075 0.000 1.098 205 N CA 0.075 53.090 53.050 -0.057 0.000 0.979 205 N CB 1.856 40.314 38.487 -0.048 0.000 1.121 205 N HN 0.794 nan 8.380 nan 0.000 0.466 206 A N 1.607 124.391 122.820 -0.060 0.000 2.070 206 A HA -0.172 4.148 4.320 0.000 0.000 0.220 206 A C 0.917 178.466 177.584 -0.058 0.000 1.159 206 A CA 1.317 53.317 52.037 -0.061 0.000 0.656 206 A CB -0.204 18.770 19.000 -0.044 0.000 0.800 206 A HN 0.755 nan 8.150 nan 0.000 0.453 207 D N -1.447 118.923 120.400 -0.050 0.000 2.427 207 D HA 0.104 4.744 4.640 0.000 0.000 0.224 207 D C -0.218 176.054 176.300 -0.045 0.000 1.157 207 D CA -0.018 53.958 54.000 -0.039 0.000 0.828 207 D CB -0.888 39.897 40.800 -0.025 0.000 0.974 207 D HN 0.029 nan 8.370 nan 0.000 0.498 208 T N 1.760 116.270 114.554 -0.073 0.000 2.779 208 T HA 0.315 4.665 4.350 0.000 0.000 0.296 208 T C -0.071 174.581 174.700 -0.079 0.000 0.938 208 T CA -0.371 61.681 62.100 -0.080 0.000 1.119 208 T CB 0.798 69.596 68.868 -0.117 0.000 0.891 208 T HN 0.332 nan 8.240 nan 0.000 0.526 209 D N 1.406 121.780 120.400 -0.043 0.000 2.588 209 D HA 0.167 4.807 4.640 0.000 0.000 0.268 209 D C 1.130 177.420 176.300 -0.017 0.000 1.176 209 D CA -0.956 53.035 54.000 -0.015 0.000 1.080 209 D CB 0.174 40.991 40.800 0.029 0.000 1.186 209 D HN 0.348 nan 8.370 nan 0.000 0.619 210 Y N 0.216 120.463 120.300 -0.088 0.000 2.128 210 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 210 Y C 2.294 178.185 175.900 -0.015 0.000 1.154 210 Y CA 2.371 60.423 58.100 -0.079 0.000 1.149 210 Y CB -0.283 38.160 38.460 -0.028 0.000 0.976 210 Y HN 0.306 nan 8.280 nan 0.000 0.505 211 S N 0.540 116.305 115.700 0.109 0.000 2.355 211 S HA -0.177 4.293 4.470 0.000 0.000 0.222 211 S C 2.043 176.626 174.600 -0.030 0.000 1.031 211 S CA 1.566 59.794 58.200 0.047 0.000 0.993 211 S CB -0.535 62.722 63.200 0.095 0.000 0.859 211 S HN 0.478 nan 8.310 nan 0.000 0.453 212 I N 1.892 122.450 120.570 -0.020 0.000 2.151 212 I HA -0.297 3.873 4.170 0.000 0.000 0.243 212 I C 2.747 178.840 176.117 -0.040 0.000 1.080 212 I CA 1.391 62.676 61.300 -0.025 0.000 1.339 212 I CB -0.593 37.392 38.000 -0.025 0.000 1.039 212 I HN 0.288 nan 8.210 nan 0.000 0.409 213 A N 0.136 122.911 122.820 -0.076 0.000 1.873 213 A HA -0.258 4.062 4.320 0.000 0.000 0.215 213 A C 2.323 179.869 177.584 -0.063 0.000 1.186 213 A CA 1.876 53.876 52.037 -0.062 0.000 0.616 213 A CB -0.675 18.271 19.000 -0.091 0.000 0.823 213 A HN 0.511 nan 8.150 nan 0.000 0.442 214 E N -0.060 120.026 120.200 -0.190 0.000 2.058 214 E HA -0.159 4.191 4.350 0.000 0.000 0.194 214 E C 2.176 178.765 176.600 -0.018 0.000 0.997 214 E CA 1.193 57.490 56.400 -0.172 0.000 0.801 214 E CB -0.294 29.216 29.700 -0.316 0.000 0.746 214 E HN 0.512 nan 8.360 nan 0.000 0.450 215 A N 1.405 124.213 122.820 -0.019 0.000 1.865 215 A HA -0.189 4.132 4.320 0.000 0.000 0.217 215 A C 2.465 180.065 177.584 0.026 0.000 1.191 215 A CA 2.295 54.339 52.037 0.011 0.000 0.623 215 A CB -1.114 17.889 19.000 0.005 0.000 0.826 215 A HN 0.455 nan 8.150 nan 0.000 0.444 216 A N -1.159 121.678 122.820 0.028 0.000 1.873 216 A HA -0.144 4.176 4.320 0.000 0.000 0.218 216 A C 2.117 179.729 177.584 0.046 0.000 1.193 216 A CA 1.903 53.959 52.037 0.031 0.000 0.629 216 A CB -0.903 18.119 19.000 0.037 0.000 0.826 216 A HN 0.758 nan 8.150 nan 0.000 0.447 217 F N 1.381 121.311 119.950 -0.034 0.000 2.095 217 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 217 F C 2.122 177.897 175.800 -0.043 0.000 1.104 217 F CA 2.150 60.132 58.000 -0.030 0.000 1.232 217 F CB -0.437 38.540 39.000 -0.038 0.000 0.987 217 F HN 0.315 nan 8.300 nan 0.000 0.475 218 N N -0.193 118.618 118.700 0.185 0.000 2.309 218 N HA -0.144 4.596 4.740 0.000 0.000 0.182 218 N C 1.224 176.718 175.510 -0.026 0.000 1.018 218 N CA 0.689 53.791 53.050 0.085 0.000 0.876 218 N CB -0.064 38.472 38.487 0.082 0.000 0.972 218 N HN 0.198 nan 8.380 nan 0.000 0.434 219 K N 0.226 120.604 120.400 -0.037 0.000 2.444 219 K HA 0.078 4.398 4.320 0.000 0.000 0.193 219 K C 0.996 177.544 176.600 -0.088 0.000 1.024 219 K CA 0.120 56.379 56.287 -0.047 0.000 1.077 219 K CB 0.150 32.635 32.500 -0.025 0.000 0.833 219 K HN 0.266 nan 8.250 nan 0.000 0.517 220 G N 1.951 110.653 108.800 -0.164 0.000 2.147 220 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 220 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 220 G C 0.481 175.299 174.900 -0.137 0.000 1.005 220 G CA 0.531 45.509 45.100 -0.204 0.000 0.713 220 G HN 0.450 nan 8.290 nan 0.000 0.515 221 E N -0.852 119.288 120.200 -0.101 0.000 2.478 221 E HA 0.185 4.535 4.350 0.000 0.000 0.194 221 E C 0.960 177.536 176.600 -0.039 0.000 1.045 221 E CA 0.888 57.256 56.400 -0.054 0.000 0.868 221 E CB 0.555 30.238 29.700 -0.029 0.000 0.885 221 E HN 0.326 nan 8.360 nan 0.000 0.505 222 T N -1.379 113.138 114.554 -0.061 0.000 2.912 222 T HA 0.469 4.819 4.350 0.000 0.000 0.299 222 T C 0.295 174.970 174.700 -0.041 0.000 1.052 222 T CA -0.219 61.882 62.100 0.001 0.000 0.996 222 T CB 1.636 70.555 68.868 0.085 0.000 1.070 222 T HN -0.036 nan 8.240 nan 0.000 0.465 223 A N 4.517 127.356 122.820 0.031 0.000 1.968 223 A HA 0.379 4.699 4.320 0.000 0.000 0.217 223 A C 0.863 178.580 177.584 0.222 0.000 1.169 223 A CA 0.897 52.967 52.037 0.056 0.000 0.638 223 A CB -0.236 18.803 19.000 0.065 0.000 0.812 223 A HN 0.756 nan 8.150 nan 0.000 0.446 224 M N -2.696 117.089 119.600 0.308 0.000 2.667 224 M HA 0.536 5.016 4.480 0.000 0.000 0.286 224 M C -0.623 175.908 176.300 0.385 0.000 1.270 224 M CA -0.366 55.182 55.300 0.413 0.000 0.826 224 M CB 2.415 35.139 32.600 0.206 0.000 1.743 224 M HN 0.037 nan 8.290 nan 0.000 0.460 225 T N 0.514 115.179 114.554 0.185 0.000 2.802 225 T HA 0.715 5.065 4.350 0.000 0.000 0.311 225 T C -2.122 172.569 174.700 -0.016 0.000 1.405 225 T CA -0.563 61.575 62.100 0.063 0.000 1.016 225 T CB 1.471 70.244 68.868 -0.158 0.000 1.352 225 T HN 0.595 nan 8.240 nan 0.000 0.498 226 I N 3.920 124.510 120.570 0.032 0.000 2.420 226 I HA 0.514 4.684 4.170 0.000 0.000 0.282 226 I C -0.412 175.818 176.117 0.188 0.000 1.019 226 I CA -0.701 60.617 61.300 0.029 0.000 1.130 226 I CB 1.396 39.324 38.000 -0.120 0.000 1.262 226 I HN 0.444 nan 8.210 nan 0.000 0.454 227 N N 3.217 121.972 118.700 0.092 0.000 2.610 227 N HA 0.546 5.286 4.740 0.000 0.000 0.264 227 N C -0.485 174.890 175.510 -0.225 0.000 1.348 227 N CA -0.314 52.792 53.050 0.094 0.000 0.819 227 N CB 2.558 41.039 38.487 -0.010 0.000 1.521 227 N HN 0.564 nan 8.380 nan 0.000 0.497 228 G N 0.355 108.682 108.800 -0.789 0.000 2.563 228 G HA2 0.317 4.277 3.960 0.000 0.000 0.283 228 G HA3 0.317 4.277 3.960 0.000 0.000 0.283 228 G C -1.729 172.262 174.900 -1.514 0.000 1.309 228 G CA -0.877 43.364 45.100 -1.431 0.000 1.022 228 G HN 0.397 nan 8.290 nan 0.000 0.501 229 P HA -0.111 nan 4.420 nan 0.000 0.216 229 P C 1.381 177.799 177.300 -1.471 0.000 1.150 229 P CA 1.672 63.513 63.100 -2.098 0.000 0.837 229 P CB -0.034 30.896 31.700 -1.284 0.000 0.786 230 W N -0.274 120.681 121.300 -0.575 0.000 2.424 230 W HA 0.060 4.720 4.660 -0.000 0.000 0.264 230 W C 1.756 178.156 176.519 -0.198 0.000 1.229 230 W CA 0.816 57.968 57.345 -0.320 0.000 1.208 230 W CB -1.808 27.525 29.460 -0.211 0.000 1.127 230 W HN -0.131 nan 8.180 nan 0.000 0.588 231 A N 0.097 122.611 122.820 -0.510 0.000 2.072 231 A HA 0.034 4.354 4.320 0.000 0.000 0.216 231 A C 1.553 179.132 177.584 -0.007 0.000 1.156 231 A CA 0.810 52.754 52.037 -0.157 0.000 0.701 231 A CB -1.150 17.720 19.000 -0.217 0.000 0.816 231 A HN 0.396 nan 8.150 nan 0.000 0.458 232 W N 0.950 122.166 121.300 -0.140 0.000 2.350 232 W HA -0.105 4.555 4.660 -0.000 0.000 0.289 232 W C 2.374 178.854 176.519 -0.066 0.000 1.215 232 W CA 0.807 58.089 57.345 -0.106 0.000 1.236 232 W CB -1.600 27.876 29.460 0.027 0.000 1.130 232 W HN 0.327 nan 8.180 nan 0.000 0.541 233 S N 0.600 116.408 115.700 0.180 0.000 2.356 233 S HA -0.184 4.286 4.470 0.000 0.000 0.223 233 S C 1.667 176.307 174.600 0.067 0.000 1.032 233 S CA 1.553 59.823 58.200 0.118 0.000 1.005 233 S CB -0.502 62.747 63.200 0.082 0.000 0.867 233 S HN 0.224 nan 8.310 nan 0.000 0.449 234 N N 1.626 120.355 118.700 0.049 0.000 2.149 234 N HA 0.014 4.754 4.740 0.000 0.000 0.188 234 N C 1.570 177.084 175.510 0.005 0.000 1.019 234 N CA 0.944 54.014 53.050 0.033 0.000 0.857 234 N CB -0.471 38.043 38.487 0.045 0.000 0.997 234 N HN 0.424 nan 8.380 nan 0.000 0.426 235 I N 0.750 121.287 120.570 -0.055 0.000 2.252 235 I HA -0.203 3.968 4.170 0.000 0.000 0.245 235 I C 1.388 177.460 176.117 -0.075 0.000 1.102 235 I CA 0.982 62.193 61.300 -0.148 0.000 1.385 235 I CB -0.244 37.423 38.000 -0.555 0.000 1.064 235 I HN -0.017 nan 8.210 nan 0.000 0.414 236 D N 0.598 120.999 120.400 0.002 0.000 2.149 236 D HA -0.145 4.495 4.640 0.000 0.000 0.198 236 D C 2.173 178.516 176.300 0.072 0.000 0.990 236 D CA 1.535 55.598 54.000 0.105 0.000 0.839 236 D CB -0.240 40.644 40.800 0.139 0.000 0.948 236 D HN 0.275 nan 8.370 nan 0.000 0.460 237 T N -0.030 114.554 114.554 0.049 0.000 2.985 237 T HA -0.078 4.272 4.350 0.000 0.000 0.266 237 T C 1.978 176.697 174.700 0.032 0.000 1.076 237 T CA 1.140 63.265 62.100 0.041 0.000 1.135 237 T CB -0.060 68.831 68.868 0.038 0.000 0.890 237 T HN 0.194 nan 8.240 nan 0.000 0.480 238 S N 1.245 116.961 115.700 0.026 0.000 2.555 238 S HA -0.011 4.459 4.470 0.000 0.000 0.230 238 S C 0.938 175.550 174.600 0.019 0.000 0.978 238 S CA 0.359 58.570 58.200 0.019 0.000 0.934 238 S CB -0.362 62.848 63.200 0.017 0.000 0.766 238 S HN 0.368 nan 8.310 nan 0.000 0.533 239 K N -0.264 120.158 120.400 0.036 0.000 3.209 239 K HA -0.114 4.206 4.320 0.000 0.000 0.289 239 K C -0.449 176.177 176.600 0.043 0.000 1.191 239 K CA 0.663 56.975 56.287 0.042 0.000 0.851 239 K CB -2.639 29.876 32.500 0.024 0.000 1.242 239 K HN 0.459 nan 8.250 nan 0.000 0.480 240 V N 1.592 121.537 119.914 0.053 0.000 2.614 240 V HA 0.047 4.167 4.120 0.000 0.000 0.291 240 V C 1.107 177.295 176.094 0.156 0.000 1.049 240 V CA -0.244 62.083 62.300 0.047 0.000 1.038 240 V CB 1.208 33.031 31.823 -0.001 0.000 0.980 240 V HN 0.244 nan 8.190 nan 0.000 0.481 241 N N 3.873 122.624 118.700 0.084 0.000 2.448 241 N HA 0.262 5.002 4.740 0.000 0.000 0.250 241 N C -0.973 174.585 175.510 0.081 0.000 1.136 241 N CA -0.478 52.610 53.050 0.064 0.000 0.953 241 N CB 0.217 38.702 38.487 -0.003 0.000 1.251 241 N HN 0.688 nan 8.380 nan 0.000 0.502 242 Y N 1.228 121.466 120.300 -0.102 0.000 2.621 242 Y HA 0.870 5.420 4.550 -0.000 0.000 0.334 242 Y C -0.066 175.614 175.900 -0.367 0.000 1.074 242 Y CA -1.374 56.625 58.100 -0.169 0.000 1.149 242 Y CB 0.744 39.229 38.460 0.041 0.000 1.302 242 Y HN 0.169 nan 8.280 nan 0.000 0.501 243 G N 0.060 108.432 108.800 -0.714 0.000 2.574 243 G HA2 0.597 4.557 3.960 0.000 0.000 0.299 243 G HA3 0.597 4.557 3.960 0.000 0.000 0.299 243 G C -2.198 172.393 174.900 -0.514 0.000 1.298 243 G CA -1.131 43.471 45.100 -0.830 0.000 0.952 243 G HN 0.684 nan 8.290 nan 0.000 0.477 244 V N 0.417 120.129 119.914 -0.338 0.000 2.487 244 V HA 0.819 4.939 4.120 0.000 0.000 0.298 244 V C 0.200 176.275 176.094 -0.032 0.000 1.028 244 V CA -0.447 61.756 62.300 -0.161 0.000 0.860 244 V CB 1.187 32.804 31.823 -0.344 0.000 0.991 244 V HN 1.000 nan 8.190 nan 0.000 0.427 245 T N 2.503 117.103 114.554 0.077 0.000 2.671 245 T HA 0.535 4.885 4.350 0.000 0.000 0.300 245 T C -0.791 173.928 174.700 0.032 0.000 1.238 245 T CA -0.350 61.788 62.100 0.063 0.000 1.020 245 T CB 1.824 70.761 68.868 0.116 0.000 1.503 245 T HN 0.372 nan 8.240 nan 0.000 0.497 246 V N 3.063 122.979 119.914 0.004 0.000 2.694 246 V HA 0.174 4.294 4.120 0.000 0.000 0.306 246 V C 0.933 177.006 176.094 -0.035 0.000 1.054 246 V CA 0.026 62.321 62.300 -0.009 0.000 1.161 246 V CB -0.283 31.529 31.823 -0.018 0.000 0.916 246 V HN 0.635 nan 8.190 nan 0.000 0.490 247 L N 5.821 127.030 121.223 -0.023 0.000 2.473 247 L HA 0.234 4.574 4.340 0.000 0.000 0.268 247 L C -1.982 174.839 176.870 -0.082 0.000 1.215 247 L CA -1.342 53.467 54.840 -0.051 0.000 0.823 247 L CB 0.206 42.283 42.059 0.030 0.000 1.099 247 L HN 0.476 nan 8.230 nan 0.000 0.483 248 P HA 0.070 nan 4.420 nan 0.000 0.272 248 P C -0.548 176.781 177.300 0.048 0.000 1.223 248 P CA -0.395 62.541 63.100 -0.274 0.000 0.784 248 P CB 0.530 31.738 31.700 -0.821 0.000 0.923 249 T N -1.022 113.585 114.554 0.088 0.000 2.849 249 T HA 0.514 4.864 4.350 0.000 0.000 0.284 249 T C -0.784 174.126 174.700 0.349 0.000 1.004 249 T CA -0.343 61.864 62.100 0.178 0.000 1.021 249 T CB 0.236 69.138 68.868 0.056 0.000 1.013 249 T HN 0.195 nan 8.240 nan 0.000 0.527 250 F N 1.496 121.479 119.950 0.056 0.000 2.539 250 F HA 0.475 5.003 4.527 0.001 0.000 0.328 250 F C 0.342 176.075 175.800 -0.112 0.000 1.148 250 F CA -1.230 56.718 58.000 -0.087 0.000 0.940 250 F CB 1.008 39.846 39.000 -0.269 0.000 1.194 250 F HN 0.906 nan 8.300 nan 0.000 0.438 251 K N 4.657 124.642 120.400 -0.691 0.000 3.096 251 K HA -0.200 4.120 4.320 0.000 0.000 0.266 251 K C 0.953 177.402 176.600 -0.252 0.000 1.043 251 K CA 0.823 56.784 56.287 -0.543 0.000 0.758 251 K CB -1.593 30.481 32.500 -0.711 0.000 1.260 251 K HN 1.405 nan 8.250 nan 0.000 0.481 252 G N -0.392 108.313 108.800 -0.157 0.000 2.267 252 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 252 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 252 G C 0.001 174.873 174.900 -0.047 0.000 0.998 252 G CA 0.783 45.833 45.100 -0.085 0.000 0.620 252 G HN 0.445 nan 8.290 nan 0.000 0.529 253 Q N 1.650 121.427 119.800 -0.040 0.000 2.241 253 Q HA 0.485 4.825 4.340 0.000 0.000 0.254 253 Q C -2.205 173.822 176.000 0.046 0.000 0.917 253 Q CA -1.975 53.829 55.803 0.001 0.000 0.919 253 Q CB 2.208 30.945 28.738 -0.002 0.000 1.237 253 Q HN 0.300 nan 8.270 nan 0.000 0.434 254 P HA -0.023 nan 4.420 nan 0.000 0.272 254 P C -0.788 176.554 177.300 0.070 0.000 1.223 254 P CA -0.125 63.009 63.100 0.056 0.000 0.784 254 P CB 0.846 32.566 31.700 0.032 0.000 0.923 255 S N 1.605 117.363 115.700 0.097 0.000 2.528 255 S HA 0.145 4.615 4.470 0.000 0.000 0.277 255 S C 0.344 174.967 174.600 0.038 0.000 1.297 255 S CA -0.401 57.847 58.200 0.081 0.000 1.052 255 S CB -0.017 63.288 63.200 0.174 0.000 0.917 255 S HN 0.271 nan 8.310 nan 0.000 0.492 256 K N 4.133 124.530 120.400 -0.006 0.000 2.291 256 K HA 0.247 4.567 4.320 0.000 0.000 0.242 256 K C -2.451 174.191 176.600 0.071 0.000 1.098 256 K CA -1.736 54.565 56.287 0.023 0.000 1.036 256 K CB 0.483 32.988 32.500 0.009 0.000 1.655 256 K HN 0.414 nan 8.250 nan 0.000 0.432 257 P HA -0.028 nan 4.420 nan 0.000 0.272 257 P C -0.629 176.816 177.300 0.240 0.000 1.223 257 P CA -0.256 62.918 63.100 0.123 0.000 0.784 257 P CB 0.562 32.288 31.700 0.043 0.000 0.923 258 F N 2.187 122.255 119.950 0.196 0.000 2.405 258 F HA 0.104 4.632 4.527 0.001 0.000 0.358 258 F C 0.405 176.341 175.800 0.227 0.000 1.151 258 F CA -0.986 57.138 58.000 0.207 0.000 1.161 258 F CB -0.105 39.026 39.000 0.219 0.000 1.245 258 F HN -0.028 nan 8.300 nan 0.000 0.545 259 V N 4.324 124.509 119.914 0.452 0.000 2.655 259 V HA 0.420 4.540 4.120 0.000 0.000 0.300 259 V C 0.735 177.047 176.094 0.363 0.000 1.044 259 V CA -0.096 62.407 62.300 0.339 0.000 1.095 259 V CB 0.578 32.554 31.823 0.255 0.000 0.952 259 V HN 0.824 nan 8.190 nan 0.000 0.485 260 G N 3.202 112.197 108.800 0.326 0.000 2.524 260 G HA2 0.599 4.559 3.960 0.000 0.000 0.310 260 G HA3 0.599 4.559 3.960 0.000 0.000 0.310 260 G C -1.341 173.715 174.900 0.261 0.000 1.279 260 G CA -0.521 44.755 45.100 0.294 0.000 0.974 260 G HN 0.538 nan 8.290 nan 0.000 0.484 261 V N 2.847 122.993 119.914 0.388 0.000 2.347 261 V HA 0.248 4.368 4.120 0.000 0.000 0.280 261 V C 0.158 176.276 176.094 0.041 0.000 1.021 261 V CA -0.769 61.611 62.300 0.134 0.000 0.847 261 V CB 1.153 32.938 31.823 -0.064 0.000 0.990 261 V HN 0.721 nan 8.190 nan 0.000 0.444 262 L N 6.077 127.292 121.223 -0.015 0.000 2.513 262 L HA 0.301 4.641 4.340 0.000 0.000 0.272 262 L C 0.330 177.155 176.870 -0.075 0.000 1.187 262 L CA 1.258 56.075 54.840 -0.038 0.000 0.895 262 L CB 0.452 42.522 42.059 0.020 0.000 1.147 262 L HN 0.718 nan 8.230 nan 0.000 0.483 263 S N 3.395 119.001 115.700 -0.157 0.000 2.568 263 S HA 0.899 5.369 4.470 0.000 0.000 0.293 263 S C -0.767 173.640 174.600 -0.322 0.000 1.089 263 S CA -0.350 57.645 58.200 -0.341 0.000 0.945 263 S CB 1.847 64.596 63.200 -0.750 0.000 1.077 263 S HN 0.927 nan 8.310 nan 0.000 0.485 264 A N 1.347 123.948 122.820 -0.365 0.000 2.291 264 A HA 0.785 5.105 4.320 0.000 0.000 0.311 264 A C 0.134 177.710 177.584 -0.013 0.000 1.224 264 A CA -0.592 51.128 52.037 -0.528 0.000 0.821 264 A CB 0.511 18.987 19.000 -0.874 0.000 1.172 264 A HN 0.893 nan 8.150 nan 0.000 0.494 265 G N 1.144 110.070 108.800 0.210 0.000 2.432 265 G HA2 0.599 4.559 3.960 0.000 0.000 0.331 265 G HA3 0.599 4.559 3.960 0.000 0.000 0.331 265 G C -0.653 174.305 174.900 0.096 0.000 1.170 265 G CA -0.662 44.617 45.100 0.299 0.000 0.943 265 G HN 0.673 nan 8.290 nan 0.000 0.483 266 I N 1.714 122.351 120.570 0.113 0.000 2.336 266 I HA 0.133 4.303 4.170 0.000 0.000 0.292 266 I C 0.114 176.267 176.117 0.061 0.000 0.991 266 I CA -0.963 60.381 61.300 0.074 0.000 1.227 266 I CB 1.482 39.544 38.000 0.103 0.000 1.366 266 I HN 0.334 nan 8.210 nan 0.000 0.466 267 N N 4.482 123.207 118.700 0.042 0.000 2.412 267 N HA -0.001 4.739 4.740 0.000 0.000 0.258 267 N C 0.844 176.367 175.510 0.022 0.000 1.236 267 N CA 0.393 53.484 53.050 0.068 0.000 0.882 267 N CB 1.456 39.943 38.487 -0.001 0.000 1.066 267 N HN 0.799 nan 8.380 nan 0.000 0.465 268 A N 4.174 127.003 122.820 0.016 0.000 1.933 268 A HA -0.061 4.259 4.320 0.000 0.000 0.218 268 A C 1.720 179.285 177.584 -0.031 0.000 1.175 268 A CA 1.743 53.779 52.037 -0.002 0.000 0.628 268 A CB -0.624 18.372 19.000 -0.007 0.000 0.814 268 A HN 0.756 nan 8.150 nan 0.000 0.444 269 A N -0.462 122.317 122.820 -0.067 0.000 2.291 269 A HA 0.375 4.695 4.320 0.000 0.000 0.220 269 A C 1.099 178.643 177.584 -0.067 0.000 1.262 269 A CA 0.620 52.611 52.037 -0.077 0.000 0.867 269 A CB -0.630 18.301 19.000 -0.116 0.000 0.888 269 A HN 0.367 nan 8.150 nan 0.000 0.487 270 S N 0.846 116.517 115.700 -0.048 0.000 2.513 270 S HA 0.401 4.871 4.470 0.000 0.000 0.276 270 S C -1.309 173.277 174.600 -0.024 0.000 1.254 270 S CA -1.260 56.915 58.200 -0.042 0.000 1.053 270 S CB 0.961 64.141 63.200 -0.033 0.000 0.958 270 S HN 0.324 nan 8.310 nan 0.000 0.491 271 P HA 0.121 nan 4.420 nan 0.000 0.251 271 P C -0.308 176.991 177.300 -0.001 0.000 1.223 271 P CA 0.303 63.395 63.100 -0.013 0.000 0.796 271 P CB -0.193 31.496 31.700 -0.018 0.000 1.068 272 N N 0.061 118.761 118.700 -0.001 0.000 2.273 272 N HA 0.134 4.874 4.740 0.000 0.000 0.231 272 N C 1.233 176.760 175.510 0.028 0.000 1.134 272 N CA -0.332 52.727 53.050 0.015 0.000 0.856 272 N CB 0.127 38.616 38.487 0.003 0.000 1.068 272 N HN 0.023 nan 8.380 nan 0.000 0.510 273 K N 1.394 121.811 120.400 0.028 0.000 2.089 273 K HA -0.247 4.073 4.320 0.000 0.000 0.210 273 K C 1.528 178.166 176.600 0.064 0.000 1.048 273 K CA 1.551 57.865 56.287 0.045 0.000 0.926 273 K CB -0.085 32.440 32.500 0.041 0.000 0.714 273 K HN 0.547 nan 8.250 nan 0.000 0.448 274 E N 1.034 121.271 120.200 0.061 0.000 2.150 274 E HA -0.159 4.191 4.350 0.000 0.000 0.193 274 E C 2.127 178.790 176.600 0.105 0.000 0.985 274 E CA 0.786 57.230 56.400 0.074 0.000 0.814 274 E CB -0.323 29.413 29.700 0.060 0.000 0.752 274 E HN 0.274 nan 8.360 nan 0.000 0.466 275 L N 1.009 122.300 121.223 0.114 0.000 2.072 275 L HA -0.099 4.241 4.340 0.000 0.000 0.205 275 L C 2.746 179.704 176.870 0.145 0.000 1.079 275 L CA 1.009 55.961 54.840 0.186 0.000 0.752 275 L CB -0.419 41.742 42.059 0.169 0.000 0.906 275 L HN 0.203 nan 8.230 nan 0.000 0.436 276 A N 0.144 123.006 122.820 0.071 0.000 1.883 276 A HA -0.302 4.018 4.320 0.000 0.000 0.217 276 A C 2.356 179.993 177.584 0.088 0.000 1.186 276 A CA 2.213 54.284 52.037 0.055 0.000 0.624 276 A CB -0.574 18.457 19.000 0.053 0.000 0.822 276 A HN 0.351 nan 8.150 nan 0.000 0.444 277 K N -0.704 119.748 120.400 0.087 0.000 2.074 277 K HA -0.226 4.094 4.320 0.000 0.000 0.209 277 K C 2.056 178.650 176.600 -0.010 0.000 1.048 277 K CA 1.681 57.995 56.287 0.045 0.000 0.926 277 K CB -0.153 32.402 32.500 0.091 0.000 0.713 277 K HN 0.476 nan 8.250 nan 0.000 0.444 278 E N 0.045 120.312 120.200 0.111 0.000 2.077 278 E HA -0.183 4.167 4.350 0.000 0.000 0.193 278 E C 1.826 178.613 176.600 0.312 0.000 0.989 278 E CA 1.067 57.597 56.400 0.216 0.000 0.800 278 E CB -0.195 29.726 29.700 0.368 0.000 0.746 278 E HN 0.368 nan 8.360 nan 0.000 0.452 279 F N 1.146 121.125 119.950 0.047 0.000 2.084 279 F HA -0.128 4.399 4.527 -0.000 0.000 0.296 279 F C 2.163 177.940 175.800 -0.039 0.000 1.111 279 F CA 1.170 59.085 58.000 -0.141 0.000 1.224 279 F CB -0.413 38.168 39.000 -0.698 0.000 0.991 279 F HN -0.070 nan 8.300 nan 0.000 0.471 280 L N 0.159 121.218 121.223 -0.272 0.000 2.017 280 L HA -0.182 4.158 4.340 0.000 0.000 0.208 280 L C 2.480 179.066 176.870 -0.473 0.000 1.073 280 L CA 1.820 56.374 54.840 -0.475 0.000 0.745 280 L CB -0.823 40.912 42.059 -0.541 0.000 0.894 280 L HN 0.203 nan 8.230 nan 0.000 0.432 281 E N -0.066 119.837 120.200 -0.494 0.000 2.072 281 E HA -0.129 4.221 4.350 0.000 0.000 0.190 281 E C 1.392 177.869 176.600 -0.206 0.000 0.982 281 E CA 0.938 57.031 56.400 -0.513 0.000 0.803 281 E CB 0.001 29.230 29.700 -0.785 0.000 0.755 281 E HN 0.478 nan 8.360 nan 0.000 0.453 282 N N -1.022 117.580 118.700 -0.163 0.000 2.254 282 N HA 0.045 4.785 4.740 0.000 0.000 0.190 282 N C 0.538 175.842 175.510 -0.343 0.000 1.107 282 N CA 0.461 53.400 53.050 -0.185 0.000 0.869 282 N CB 0.446 38.827 38.487 -0.177 0.000 0.983 282 N HN 0.196 nan 8.380 nan 0.000 0.487 283 Y N -0.597 119.593 120.300 -0.183 0.000 2.769 283 Y HA 0.216 4.766 4.550 -0.000 0.000 0.266 283 Y C 1.709 177.416 175.900 -0.320 0.000 1.091 283 Y CA -0.208 57.767 58.100 -0.208 0.000 1.272 283 Y CB -0.038 38.321 38.460 -0.168 0.000 1.469 283 Y HN -0.119 nan 8.280 nan 0.000 0.475 284 L N 0.247 121.230 121.223 -0.399 0.000 2.071 284 L HA 0.122 4.462 4.340 0.000 0.000 0.201 284 L C 0.762 177.550 176.870 -0.138 0.000 1.076 284 L CA 1.685 56.340 54.840 -0.308 0.000 0.755 284 L CB -0.703 41.102 42.059 -0.424 0.000 0.915 284 L HN 0.096 nan 8.230 nan 0.000 0.445 285 L N 1.798 122.956 121.223 -0.108 0.000 2.697 285 L HA 0.134 4.475 4.340 0.000 0.000 0.239 285 L C -0.125 176.745 176.870 -0.000 0.000 1.430 285 L CA 0.068 54.904 54.840 -0.007 0.000 1.193 285 L CB -1.539 40.591 42.059 0.119 0.000 1.516 285 L HN 0.463 nan 8.230 nan 0.000 0.439 286 T N -5.999 108.517 114.554 -0.064 0.000 2.865 286 T HA 0.304 4.654 4.350 0.000 0.000 0.294 286 T C 0.450 175.051 174.700 -0.165 0.000 1.119 286 T CA -0.826 61.223 62.100 -0.085 0.000 1.007 286 T CB 1.726 70.536 68.868 -0.097 0.000 1.225 286 T HN 0.090 nan 8.240 nan 0.000 0.515 287 D N 0.431 120.717 120.400 -0.190 0.000 2.117 287 D HA -0.045 4.595 4.640 0.000 0.000 0.197 287 D C 1.643 177.625 176.300 -0.529 0.000 0.987 287 D CA 1.274 55.033 54.000 -0.401 0.000 0.829 287 D CB 0.003 40.682 40.800 -0.202 0.000 0.961 287 D HN 0.698 nan 8.370 nan 0.000 0.460 288 E N 0.170 120.209 120.200 -0.268 0.000 2.106 288 E HA -0.019 4.331 4.350 0.000 0.000 0.192 288 E C 2.212 178.719 176.600 -0.155 0.000 0.984 288 E CA 1.115 57.403 56.400 -0.187 0.000 0.806 288 E CB -0.566 29.079 29.700 -0.091 0.000 0.750 288 E HN 0.327 nan 8.360 nan 0.000 0.458 289 G N 0.529 109.246 108.800 -0.138 0.000 2.394 289 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 289 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 289 G C 1.530 176.375 174.900 -0.092 0.000 1.176 289 G CA 0.329 45.382 45.100 -0.080 0.000 0.786 289 G HN 0.145 nan 8.290 nan 0.000 0.533 290 L N 0.178 121.307 121.223 -0.156 0.000 2.093 290 L HA -0.030 4.310 4.340 0.000 0.000 0.208 290 L C 2.748 179.582 176.870 -0.060 0.000 1.085 290 L CA 1.398 56.189 54.840 -0.082 0.000 0.755 290 L CB -0.306 41.737 42.059 -0.026 0.000 0.904 290 L HN 0.382 nan 8.230 nan 0.000 0.435 291 E N 0.477 120.505 120.200 -0.287 0.000 2.051 291 E HA -0.257 4.093 4.350 0.000 0.000 0.192 291 E C 2.236 178.851 176.600 0.025 0.000 0.991 291 E CA 1.305 57.654 56.400 -0.085 0.000 0.799 291 E CB -0.025 29.555 29.700 -0.201 0.000 0.748 291 E HN 0.429 nan 8.360 nan 0.000 0.449 292 A N 0.448 123.260 122.820 -0.013 0.000 1.917 292 A HA -0.185 4.136 4.320 0.000 0.000 0.219 292 A C 2.403 180.005 177.584 0.030 0.000 1.182 292 A CA 1.777 53.827 52.037 0.021 0.000 0.633 292 A CB -0.721 18.294 19.000 0.025 0.000 0.819 292 A HN 0.253 nan 8.150 nan 0.000 0.448 293 V N 0.217 120.147 119.914 0.026 0.000 2.323 293 V HA -0.218 3.902 4.120 0.000 0.000 0.244 293 V C 2.354 178.468 176.094 0.032 0.000 1.041 293 V CA 2.188 64.498 62.300 0.016 0.000 1.025 293 V CB -1.090 30.738 31.823 0.010 0.000 0.656 293 V HN 0.753 nan 8.190 nan 0.000 0.451 294 N N 0.487 119.237 118.700 0.083 0.000 2.104 294 N HA -0.246 4.494 4.740 0.000 0.000 0.190 294 N C 1.823 177.394 175.510 0.102 0.000 1.024 294 N CA 1.638 54.759 53.050 0.118 0.000 0.853 294 N CB -0.216 38.410 38.487 0.231 0.000 1.008 294 N HN 0.413 nan 8.380 nan 0.000 0.424 295 K N -0.166 120.293 120.400 0.098 0.000 2.209 295 K HA -0.159 4.161 4.320 0.000 0.000 0.204 295 K C 1.317 177.949 176.600 0.054 0.000 1.048 295 K CA 1.379 57.717 56.287 0.085 0.000 0.940 295 K CB -0.090 32.457 32.500 0.078 0.000 0.729 295 K HN 0.242 nan 8.250 nan 0.000 0.451 296 D N 0.303 120.718 120.400 0.025 0.000 2.107 296 D HA -0.029 4.611 4.640 0.000 0.000 0.204 296 D C -0.257 176.030 176.300 -0.021 0.000 0.978 296 D CA 1.299 55.289 54.000 -0.016 0.000 0.852 296 D CB 0.405 41.169 40.800 -0.061 0.000 1.008 296 D HN -0.028 nan 8.370 nan 0.000 0.458 297 K N 0.005 120.390 120.400 -0.026 0.000 2.601 297 K HA 0.351 4.671 4.320 0.000 0.000 0.249 297 K C -2.700 173.900 176.600 0.001 0.000 0.966 297 K CA -1.853 54.427 56.287 -0.012 0.000 0.827 297 K CB 2.769 35.240 32.500 -0.047 0.000 1.178 297 K HN -0.069 nan 8.250 nan 0.000 0.437 298 P HA -0.084 nan 4.420 nan 0.000 0.259 298 P C 0.279 177.533 177.300 -0.078 0.000 1.163 298 P CA 0.417 63.494 63.100 -0.037 0.000 0.760 298 P CB 0.504 32.138 31.700 -0.110 0.000 0.762 299 L N 2.201 123.421 121.223 -0.006 0.000 2.240 299 L HA 0.122 4.462 4.340 0.000 0.000 0.211 299 L C 1.654 178.526 176.870 0.004 0.000 1.106 299 L CA 1.280 56.133 54.840 0.022 0.000 0.793 299 L CB -0.729 41.369 42.059 0.065 0.000 0.927 299 L HN 0.750 nan 8.230 nan 0.000 0.446 300 G N -0.357 108.419 108.800 -0.041 0.000 2.637 300 G HA2 -0.099 3.861 3.960 0.000 0.000 0.211 300 G HA3 -0.099 3.861 3.960 0.000 0.000 0.211 300 G C -0.581 174.358 174.900 0.065 0.000 1.213 300 G CA -0.249 44.835 45.100 -0.026 0.000 1.207 300 G HN 0.325 nan 8.290 nan 0.000 0.559 301 A N 0.909 123.780 122.820 0.086 0.000 2.540 301 A HA 0.772 5.092 4.320 0.000 0.000 0.340 301 A C 0.689 178.340 177.584 0.112 0.000 1.424 301 A CA 0.470 52.566 52.037 0.099 0.000 0.940 301 A CB 0.024 19.085 19.000 0.102 0.000 1.149 301 A HN 2.246 nan 8.150 nan 0.000 0.505 302 V N 0.377 120.358 119.914 0.111 0.000 2.901 302 V HA 0.345 4.465 4.120 0.000 0.000 0.307 302 V C 1.304 177.484 176.094 0.142 0.000 1.084 302 V CA 0.557 62.927 62.300 0.117 0.000 1.184 302 V CB 0.253 32.170 31.823 0.157 0.000 0.941 302 V HN 1.058 nan 8.190 nan 0.000 0.493 303 A N 3.614 126.461 122.820 0.045 0.000 2.014 303 A HA 0.142 4.462 4.320 0.000 0.000 0.218 303 A C 1.244 178.769 177.584 -0.099 0.000 1.163 303 A CA 0.639 52.667 52.037 -0.014 0.000 0.652 303 A CB -0.445 18.405 19.000 -0.250 0.000 0.808 303 A HN 1.084 nan 8.150 nan 0.000 0.449 304 L N 1.215 122.388 121.223 -0.083 0.000 2.530 304 L HA 0.098 4.438 4.340 0.000 0.000 0.273 304 L C 1.092 177.875 176.870 -0.144 0.000 1.141 304 L CA 0.357 55.115 54.840 -0.137 0.000 0.905 304 L CB -0.110 41.930 42.059 -0.032 0.000 1.202 304 L HN 0.292 nan 8.230 nan 0.000 0.473 305 K N 1.862 122.021 120.400 -0.402 0.000 2.074 305 K HA -0.216 4.104 4.320 0.000 0.000 0.209 305 K C 1.981 178.532 176.600 -0.081 0.000 1.048 305 K CA 1.841 57.871 56.287 -0.428 0.000 0.926 305 K CB -0.190 32.001 32.500 -0.516 0.000 0.713 305 K HN 0.912 nan 8.250 nan 0.000 0.444 306 S N 0.350 116.023 115.700 -0.045 0.000 2.368 306 S HA -0.204 4.266 4.470 0.000 0.000 0.225 306 S C 2.017 176.702 174.600 0.140 0.000 1.030 306 S CA 0.987 59.211 58.200 0.040 0.000 0.999 306 S CB -0.564 62.651 63.200 0.026 0.000 0.844 306 S HN 0.336 nan 8.310 nan 0.000 0.459 307 Y N 2.260 122.557 120.300 -0.006 0.000 2.475 307 Y HA 0.239 4.789 4.550 0.000 0.000 0.289 307 Y C 2.315 178.248 175.900 0.054 0.000 1.121 307 Y CA 0.592 58.705 58.100 0.022 0.000 1.257 307 Y CB -0.418 38.052 38.460 0.016 0.000 1.026 307 Y HN 0.376 nan 8.280 nan 0.000 0.555 308 E N 0.627 120.882 120.200 0.092 0.000 2.072 308 E HA -0.194 4.156 4.350 0.000 0.000 0.191 308 E C 1.837 178.459 176.600 0.037 0.000 0.985 308 E CA 1.663 58.113 56.400 0.082 0.000 0.801 308 E CB -0.112 29.767 29.700 0.299 0.000 0.750 308 E HN 0.237 nan 8.360 nan 0.000 0.452 309 E N 0.558 120.797 120.200 0.065 0.000 2.209 309 E HA -0.171 4.179 4.350 0.000 0.000 0.196 309 E C 1.766 178.364 176.600 -0.004 0.000 0.993 309 E CA 1.296 57.724 56.400 0.047 0.000 0.819 309 E CB -0.057 29.679 29.700 0.060 0.000 0.745 309 E HN 0.468 nan 8.360 nan 0.000 0.477 310 E N -0.753 119.417 120.200 -0.051 0.000 2.076 310 E HA -0.085 4.265 4.350 0.000 0.000 0.190 310 E C 1.508 178.026 176.600 -0.137 0.000 0.979 310 E CA 0.416 56.765 56.400 -0.085 0.000 0.807 310 E CB 0.021 29.665 29.700 -0.092 0.000 0.761 310 E HN 0.123 nan 8.360 nan 0.000 0.454 311 L N 0.656 121.744 121.223 -0.225 0.000 2.465 311 L HA -0.034 4.306 4.340 0.000 0.000 0.224 311 L C 2.092 178.925 176.870 -0.062 0.000 1.145 311 L CA 0.870 55.608 54.840 -0.172 0.000 0.834 311 L CB -0.574 41.355 42.059 -0.217 0.000 0.944 311 L HN 0.061 nan 8.230 nan 0.000 0.451 312 A N -0.737 122.058 122.820 -0.041 0.000 1.972 312 A HA -0.203 4.117 4.320 0.000 0.000 0.219 312 A C 2.353 179.926 177.584 -0.020 0.000 1.169 312 A CA 1.334 53.363 52.037 -0.014 0.000 0.635 312 A CB -0.419 18.582 19.000 0.002 0.000 0.810 312 A HN 0.299 nan 8.150 nan 0.000 0.446 313 K N 0.536 120.919 120.400 -0.027 0.000 2.362 313 K HA -0.134 4.186 4.320 0.000 0.000 0.200 313 K C -0.301 176.276 176.600 -0.039 0.000 1.046 313 K CA 0.606 56.876 56.287 -0.029 0.000 0.952 313 K CB -0.277 32.208 32.500 -0.025 0.000 0.753 313 K HN 0.433 nan 8.250 nan 0.000 0.466 314 D N 2.162 122.539 120.400 -0.039 0.000 2.339 314 D HA 0.017 4.657 4.640 0.000 0.000 0.256 314 D C -1.526 174.729 176.300 -0.075 0.000 1.214 314 D CA -1.753 52.215 54.000 -0.053 0.000 0.877 314 D CB 1.527 42.316 40.800 -0.019 0.000 1.111 314 D HN 0.078 nan 8.370 nan 0.000 0.478 315 P HA -0.139 nan 4.420 nan 0.000 0.218 315 P C 1.053 178.248 177.300 -0.175 0.000 1.149 315 P CA 0.822 63.844 63.100 -0.130 0.000 0.817 315 P CB 0.442 32.052 31.700 -0.151 0.000 0.785 316 R N -0.269 120.060 120.500 -0.286 0.000 2.092 316 R HA 0.036 4.376 4.340 0.000 0.000 0.231 316 R C 2.603 178.802 176.300 -0.167 0.000 1.119 316 R CA 1.118 56.930 56.100 -0.480 0.000 0.970 316 R CB -0.684 28.950 30.300 -1.111 0.000 0.864 316 R HN 0.264 nan 8.270 nan 0.000 0.440 317 I N 0.617 121.192 120.570 0.009 0.000 2.546 317 I HA -0.128 4.042 4.170 0.000 0.000 0.255 317 I C 2.503 178.667 176.117 0.078 0.000 1.163 317 I CA 0.709 62.112 61.300 0.172 0.000 1.457 317 I CB -0.387 37.708 38.000 0.158 0.000 1.092 317 I HN 0.159 nan 8.210 nan 0.000 0.434 318 A N 1.170 123.996 122.820 0.010 0.000 1.898 318 A HA -0.118 4.202 4.320 0.000 0.000 0.216 318 A C 2.582 180.168 177.584 0.002 0.000 1.181 318 A CA 1.760 53.795 52.037 -0.004 0.000 0.620 318 A CB -0.665 18.318 19.000 -0.029 0.000 0.819 318 A HN 0.403 nan 8.150 nan 0.000 0.442 319 A N -0.889 121.926 122.820 -0.008 0.000 1.933 319 A HA -0.071 4.249 4.320 0.000 0.000 0.218 319 A C 2.277 179.891 177.584 0.050 0.000 1.175 319 A CA 2.235 54.274 52.037 0.004 0.000 0.628 319 A CB -1.262 17.721 19.000 -0.028 0.000 0.814 319 A HN 0.434 nan 8.150 nan 0.000 0.444 320 T N -0.457 114.161 114.554 0.106 0.000 2.720 320 T HA -0.180 4.170 4.350 0.000 0.000 0.268 320 T C 1.883 176.634 174.700 0.084 0.000 1.037 320 T CA 1.913 64.099 62.100 0.143 0.000 1.144 320 T CB -0.258 68.740 68.868 0.217 0.000 0.864 320 T HN 0.329 nan 8.240 nan 0.000 0.444 321 M N 1.085 120.720 119.600 0.058 0.000 2.175 321 M HA 0.035 4.515 4.480 0.000 0.000 0.264 321 M C 2.140 178.444 176.300 0.005 0.000 1.063 321 M CA 1.279 56.592 55.300 0.022 0.000 1.119 321 M CB -0.447 32.153 32.600 0.000 0.000 1.377 321 M HN 0.273 nan 8.290 nan 0.000 0.415 322 E N -0.669 119.535 120.200 0.008 0.000 2.106 322 E HA -0.204 4.146 4.350 0.000 0.000 0.192 322 E C 1.640 178.247 176.600 0.012 0.000 0.984 322 E CA 1.252 57.653 56.400 0.001 0.000 0.806 322 E CB -0.001 29.698 29.700 -0.002 0.000 0.750 322 E HN 0.466 nan 8.360 nan 0.000 0.458 323 N N 0.200 118.916 118.700 0.027 0.000 2.270 323 N HA -0.088 4.652 4.740 0.000 0.000 0.181 323 N C 1.561 177.097 175.510 0.044 0.000 1.016 323 N CA 1.134 54.206 53.050 0.035 0.000 0.870 323 N CB -0.195 38.318 38.487 0.043 0.000 0.979 323 N HN 0.254 nan 8.380 nan 0.000 0.431 324 A N 1.346 124.192 122.820 0.044 0.000 1.930 324 A HA -0.117 4.203 4.320 0.000 0.000 0.217 324 A C 2.112 179.709 177.584 0.021 0.000 1.175 324 A CA 0.957 53.024 52.037 0.050 0.000 0.627 324 A CB -0.249 18.779 19.000 0.047 0.000 0.815 324 A HN 0.195 nan 8.150 nan 0.000 0.443 325 Q N 0.194 119.991 119.800 -0.005 0.000 2.084 325 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 325 Q C 1.593 177.595 176.000 0.002 0.000 0.978 325 Q CA 1.272 57.061 55.803 -0.023 0.000 0.844 325 Q CB -0.381 28.338 28.738 -0.031 0.000 0.898 325 Q HN 0.532 nan 8.270 nan 0.000 0.426 326 K N 0.335 120.745 120.400 0.017 0.000 2.288 326 K HA 0.027 4.347 4.320 0.000 0.000 0.201 326 K C 1.304 177.931 176.600 0.045 0.000 1.048 326 K CA 0.682 56.985 56.287 0.027 0.000 0.956 326 K CB -0.266 32.250 32.500 0.027 0.000 0.746 326 K HN 0.178 nan 8.250 nan 0.000 0.461 327 G N 1.447 110.285 108.800 0.063 0.000 2.606 327 G HA2 0.322 4.282 3.960 0.000 0.000 0.262 327 G HA3 0.322 4.282 3.960 0.000 0.000 0.262 327 G C -0.893 174.078 174.900 0.119 0.000 1.394 327 G CA -0.440 44.719 45.100 0.099 0.000 1.044 327 G HN 0.182 nan 8.290 nan 0.000 0.553 328 E N -1.329 118.987 120.200 0.194 0.000 2.331 328 E HA 0.426 4.776 4.350 0.000 0.000 0.275 328 E C -0.967 175.848 176.600 0.358 0.000 0.895 328 E CA -0.891 55.642 56.400 0.222 0.000 0.753 328 E CB 1.864 31.685 29.700 0.202 0.000 1.216 328 E HN 0.337 nan 8.360 nan 0.000 0.434 329 I N 3.277 123.996 120.570 0.248 0.000 2.741 329 I HA -0.046 4.124 4.170 0.000 0.000 0.288 329 I C 0.824 177.099 176.117 0.263 0.000 1.192 329 I CA 0.406 61.864 61.300 0.263 0.000 1.426 329 I CB 0.229 38.326 38.000 0.161 0.000 1.367 329 I HN 0.522 nan 8.210 nan 0.000 0.563 330 M N 9.022 128.718 119.600 0.159 0.000 2.248 330 M HA 0.126 4.606 4.480 0.000 0.000 0.345 330 M C -1.979 174.282 176.300 -0.064 0.000 1.243 330 M CA -1.229 53.872 55.300 -0.332 0.000 1.090 330 M CB -0.101 32.177 32.600 -0.537 0.000 1.683 330 M HN 0.293 nan 8.290 nan 0.000 0.450 331 P HA 0.059 nan 4.420 nan 0.000 0.272 331 P C -0.791 176.429 177.300 -0.132 0.000 1.230 331 P CA -0.168 62.807 63.100 -0.207 0.000 0.788 331 P CB 0.372 31.622 31.700 -0.750 0.000 0.949 332 N N 1.257 119.968 118.700 0.019 0.000 2.234 332 N HA 0.065 4.805 4.740 0.000 0.000 0.227 332 N C 0.649 176.124 175.510 -0.059 0.000 1.151 332 N CA -0.517 52.546 53.050 0.021 0.000 0.865 332 N CB -0.796 37.801 38.487 0.184 0.000 1.066 332 N HN 0.421 nan 8.380 nan 0.000 0.515 333 I N -2.486 118.027 120.570 -0.095 0.000 3.045 333 I HA 0.177 4.347 4.170 0.000 0.000 0.288 333 I C -1.474 174.542 176.117 -0.168 0.000 1.238 333 I CA -1.369 59.876 61.300 -0.091 0.000 1.396 333 I CB 0.150 38.020 38.000 -0.217 0.000 1.355 333 I HN -0.283 nan 8.210 nan 0.000 0.601 334 P HA -0.162 nan 4.420 nan 0.000 0.219 334 P C 1.036 178.294 177.300 -0.070 0.000 1.146 334 P CA 1.492 64.526 63.100 -0.109 0.000 0.808 334 P CB 0.040 31.726 31.700 -0.023 0.000 0.779 335 Q N -2.054 117.682 119.800 -0.106 0.000 2.488 335 Q HA 0.017 4.357 4.340 0.000 0.000 0.211 335 Q C 1.848 177.878 176.000 0.050 0.000 0.967 335 Q CA 0.780 56.556 55.803 -0.045 0.000 0.926 335 Q CB -0.610 28.053 28.738 -0.125 0.000 0.992 335 Q HN 0.167 nan 8.270 nan 0.000 0.506 336 M N -0.170 119.412 119.600 -0.030 0.000 2.144 336 M HA -0.171 4.309 4.480 0.000 0.000 0.260 336 M C 1.816 178.242 176.300 0.210 0.000 1.067 336 M CA 1.473 56.785 55.300 0.018 0.000 1.095 336 M CB -0.863 31.701 32.600 -0.060 0.000 1.365 336 M HN 0.138 nan 8.290 nan 0.000 0.406 337 S N 0.701 116.506 115.700 0.174 0.000 2.356 337 S HA -0.069 4.401 4.470 0.000 0.000 0.223 337 S C 2.082 176.827 174.600 0.241 0.000 1.032 337 S CA 1.353 59.684 58.200 0.218 0.000 1.005 337 S CB -0.440 62.811 63.200 0.084 0.000 0.867 337 S HN 0.592 nan 8.310 nan 0.000 0.449 338 A N 1.104 124.021 122.820 0.161 0.000 1.933 338 A HA -0.038 4.282 4.320 0.000 0.000 0.218 338 A C 1.900 179.637 177.584 0.254 0.000 1.175 338 A CA 1.386 53.510 52.037 0.145 0.000 0.628 338 A CB -0.840 18.183 19.000 0.039 0.000 0.814 338 A HN 0.500 nan 8.150 nan 0.000 0.444 339 F N -0.768 119.244 119.950 0.103 0.000 2.051 339 F HA -0.204 4.323 4.527 -0.000 0.000 0.296 339 F C 2.088 177.927 175.800 0.064 0.000 1.122 339 F CA 1.853 59.855 58.000 0.002 0.000 1.201 339 F CB -0.695 38.210 39.000 -0.159 0.000 0.978 339 F HN 0.387 nan 8.300 nan 0.000 0.472 340 W N -0.993 120.357 121.300 0.083 0.000 2.325 340 W HA -0.292 4.368 4.660 -0.000 0.000 0.299 340 W C 2.488 178.999 176.519 -0.014 0.000 1.215 340 W CA 1.349 58.677 57.345 -0.028 0.000 1.244 340 W CB -0.733 28.821 29.460 0.155 0.000 1.140 340 W HN 0.295 nan 8.180 nan 0.000 0.523 341 Y N 0.679 121.097 120.300 0.196 0.000 2.184 341 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 341 Y C 2.314 178.243 175.900 0.048 0.000 1.129 341 Y CA 1.990 60.159 58.100 0.115 0.000 1.144 341 Y CB -0.867 37.650 38.460 0.095 0.000 0.995 341 Y HN -0.116 nan 8.280 nan 0.000 0.513 342 A N -0.387 122.488 122.820 0.092 0.000 1.940 342 A HA -0.160 4.160 4.320 0.000 0.000 0.219 342 A C 2.238 179.734 177.584 -0.146 0.000 1.176 342 A CA 2.111 54.126 52.037 -0.036 0.000 0.631 342 A CB -1.280 17.742 19.000 0.038 0.000 0.814 342 A HN 0.368 nan 8.150 nan 0.000 0.446 343 V N -0.198 119.588 119.914 -0.214 0.000 2.719 343 V HA -0.149 3.971 4.120 0.000 0.000 0.252 343 V C 2.556 178.637 176.094 -0.022 0.000 1.065 343 V CA 1.832 64.043 62.300 -0.148 0.000 1.086 343 V CB -0.749 30.923 31.823 -0.252 0.000 0.700 343 V HN 0.688 nan 8.190 nan 0.000 0.467 344 R N 0.157 120.649 120.500 -0.013 0.000 2.066 344 R HA -0.160 4.180 4.340 0.000 0.000 0.232 344 R C 2.302 178.553 176.300 -0.081 0.000 1.131 344 R CA 2.146 58.250 56.100 0.006 0.000 0.955 344 R CB -0.497 29.807 30.300 0.007 0.000 0.851 344 R HN 0.459 nan 8.270 nan 0.000 0.432 345 T N 0.822 115.248 114.554 -0.213 0.000 2.746 345 T HA -0.097 4.253 4.350 0.000 0.000 0.267 345 T C 1.818 176.454 174.700 -0.105 0.000 1.039 345 T CA 1.406 63.380 62.100 -0.210 0.000 1.142 345 T CB -0.311 68.353 68.868 -0.341 0.000 0.866 345 T HN 0.488 nan 8.240 nan 0.000 0.444 346 A N 0.950 123.718 122.820 -0.085 0.000 1.858 346 A HA -0.073 4.247 4.320 0.000 0.000 0.216 346 A C 2.596 180.163 177.584 -0.028 0.000 1.190 346 A CA 1.532 53.540 52.037 -0.048 0.000 0.617 346 A CB -1.152 17.823 19.000 -0.042 0.000 0.827 346 A HN 0.332 nan 8.150 nan 0.000 0.443 347 V N 0.173 120.082 119.914 -0.009 0.000 2.255 347 V HA -0.303 3.817 4.120 0.000 0.000 0.247 347 V C 2.463 178.556 176.094 -0.003 0.000 1.051 347 V CA 2.241 64.548 62.300 0.011 0.000 1.018 347 V CB -0.649 31.212 31.823 0.062 0.000 0.641 347 V HN 0.582 nan 8.190 nan 0.000 0.445 348 I N 0.155 120.720 120.570 -0.008 0.000 2.163 348 I HA -0.256 3.914 4.170 0.000 0.000 0.243 348 I C 2.375 178.478 176.117 -0.022 0.000 1.085 348 I CA 1.698 62.989 61.300 -0.015 0.000 1.347 348 I CB -0.493 37.496 38.000 -0.019 0.000 1.044 348 I HN 0.371 nan 8.210 nan 0.000 0.408 349 N N 1.058 119.741 118.700 -0.028 0.000 2.084 349 N HA -0.141 4.599 4.740 0.000 0.000 0.190 349 N C 1.834 177.331 175.510 -0.022 0.000 1.030 349 N CA 1.724 54.759 53.050 -0.025 0.000 0.849 349 N CB -0.469 38.002 38.487 -0.027 0.000 1.012 349 N HN 0.354 nan 8.380 nan 0.000 0.423 350 A N 0.341 123.147 122.820 -0.023 0.000 1.969 350 A HA 0.101 4.421 4.320 0.000 0.000 0.218 350 A C 2.225 179.794 177.584 -0.026 0.000 1.169 350 A CA 1.746 53.769 52.037 -0.023 0.000 0.635 350 A CB -0.672 18.312 19.000 -0.026 0.000 0.810 350 A HN 0.321 nan 8.150 nan 0.000 0.445 351 A N 0.101 122.905 122.820 -0.026 0.000 1.970 351 A HA 0.024 4.344 4.320 0.000 0.000 0.216 351 A C 2.271 179.838 177.584 -0.030 0.000 1.170 351 A CA 1.774 53.792 52.037 -0.031 0.000 0.645 351 A CB -0.640 18.340 19.000 -0.033 0.000 0.816 351 A HN 0.954 nan 8.150 nan 0.000 0.447 352 S N -1.844 113.841 115.700 -0.025 0.000 2.593 352 S HA 0.379 4.849 4.470 0.000 0.000 0.217 352 S C 1.428 176.016 174.600 -0.019 0.000 0.966 352 S CA 1.001 59.188 58.200 -0.022 0.000 0.914 352 S CB -0.297 62.892 63.200 -0.019 0.000 0.776 352 S HN 1.827 nan 8.310 nan 0.000 0.523 353 G N 2.262 111.050 108.800 -0.019 0.000 2.189 353 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 353 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 353 G C 1.039 175.931 174.900 -0.013 0.000 0.975 353 G CA 0.447 45.538 45.100 -0.016 0.000 0.644 353 G HN 0.537 nan 8.290 nan 0.000 0.537 354 R N -0.121 120.371 120.500 -0.013 0.000 2.241 354 R HA 0.044 4.384 4.340 0.000 0.000 0.224 354 R C 1.056 177.350 176.300 -0.010 0.000 1.101 354 R CA 1.271 57.365 56.100 -0.011 0.000 0.995 354 R CB 0.008 30.302 30.300 -0.010 0.000 0.870 354 R HN 0.607 nan 8.270 nan 0.000 0.463 355 Q N -1.181 118.612 119.800 -0.012 0.000 2.482 355 Q HA 0.251 4.591 4.340 0.000 0.000 0.286 355 Q C -1.174 174.819 176.000 -0.012 0.000 1.007 355 Q CA -0.549 55.247 55.803 -0.011 0.000 0.801 355 Q CB 2.570 31.301 28.738 -0.012 0.000 1.455 355 Q HN -0.122 nan 8.270 nan 0.000 0.398 356 T N 0.458 115.006 114.554 -0.010 0.000 2.904 356 T HA 0.095 4.445 4.350 0.000 0.000 0.290 356 T C 1.449 176.141 174.700 -0.014 0.000 1.018 356 T CA -0.306 61.787 62.100 -0.010 0.000 1.075 356 T CB 1.125 69.988 68.868 -0.007 0.000 0.986 356 T HN 0.368 nan 8.240 nan 0.000 0.523 357 V N 2.439 122.343 119.914 -0.016 0.000 2.332 357 V HA -0.196 3.924 4.120 0.000 0.000 0.248 357 V C 1.977 178.059 176.094 -0.020 0.000 1.055 357 V CA 1.991 64.278 62.300 -0.021 0.000 1.038 357 V CB -0.677 31.132 31.823 -0.023 0.000 0.651 357 V HN 0.842 nan 8.190 nan 0.000 0.450 358 D N -0.512 119.880 120.400 -0.014 0.000 2.117 358 D HA -0.194 4.446 4.640 0.000 0.000 0.197 358 D C 2.230 178.524 176.300 -0.010 0.000 0.987 358 D CA 1.471 55.464 54.000 -0.012 0.000 0.829 358 D CB -0.109 40.687 40.800 -0.007 0.000 0.961 358 D HN 0.568 nan 8.370 nan 0.000 0.460 359 E N 0.262 120.457 120.200 -0.008 0.000 2.072 359 E HA -0.145 4.205 4.350 0.000 0.000 0.190 359 E C 2.043 178.639 176.600 -0.007 0.000 0.982 359 E CA 0.855 57.252 56.400 -0.005 0.000 0.803 359 E CB -0.026 29.672 29.700 -0.003 0.000 0.755 359 E HN 0.227 nan 8.360 nan 0.000 0.453 360 A N 1.339 124.152 122.820 -0.012 0.000 1.858 360 A HA -0.162 4.158 4.320 0.000 0.000 0.216 360 A C 2.230 179.804 177.584 -0.018 0.000 1.190 360 A CA 1.227 53.254 52.037 -0.016 0.000 0.617 360 A CB -0.786 18.201 19.000 -0.022 0.000 0.827 360 A HN 0.321 nan 8.150 nan 0.000 0.443 361 L N -0.840 120.370 121.223 -0.022 0.000 2.141 361 L HA -0.168 4.172 4.340 0.000 0.000 0.209 361 L C 2.636 179.497 176.870 -0.014 0.000 1.094 361 L CA 1.802 56.628 54.840 -0.024 0.000 0.763 361 L CB -0.380 41.657 42.059 -0.037 0.000 0.908 361 L HN 0.501 nan 8.230 nan 0.000 0.437 362 K N 0.037 120.432 120.400 -0.009 0.000 2.148 362 K HA -0.172 4.148 4.320 0.000 0.000 0.204 362 K C 1.514 178.121 176.600 0.011 0.000 1.050 362 K CA 1.409 57.697 56.287 0.001 0.000 0.942 362 K CB 0.143 32.645 32.500 0.003 0.000 0.724 362 K HN 0.198 nan 8.250 nan 0.000 0.446 363 D N -0.181 120.225 120.400 0.010 0.000 2.084 363 D HA -0.085 4.555 4.640 0.000 0.000 0.196 363 D C 1.833 178.150 176.300 0.029 0.000 0.985 363 D CA 1.466 55.478 54.000 0.020 0.000 0.826 363 D CB -0.572 40.237 40.800 0.015 0.000 0.978 363 D HN 0.409 nan 8.370 nan 0.000 0.456 364 G N 0.259 109.066 108.800 0.012 0.000 2.422 364 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 364 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 364 G C 1.100 176.018 174.900 0.030 0.000 1.146 364 G CA 0.818 45.925 45.100 0.012 0.000 0.769 364 G HN 0.343 nan 8.290 nan 0.000 0.547 365 S N 0.000 115.715 115.700 0.024 0.000 2.498 365 S HA 0.000 4.470 4.470 0.000 0.000 0.327 365 S CA 0.000 58.221 58.200 0.036 0.000 1.107 365 S CB 0.000 63.211 63.200 0.018 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517