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 1osp_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMSQSSSS FSVSLGDRVT ITCKASEDIY SRLAWYQQKP GNAPRLLISG DATA SEQUENCE ATSLETWVPS RFSGSDSGKD YTLSITSLQT EDVATYFCQQ YWSPPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.044 0.000 2.045 1 D CA 0.000 54.024 54.000 0.039 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 I N 1.758 122.358 120.570 0.049 0.000 2.441 2 I HA -0.082 nan 4.170 nan 0.000 0.287 2 I C -0.342 175.798 176.117 0.038 0.000 1.049 2 I CA -0.240 61.089 61.300 0.049 0.000 1.381 2 I CB 0.634 38.671 38.000 0.062 0.000 1.409 2 I HN 0.255 8.495 8.210 0.050 0.000 0.523 3 Q N 6.391 126.212 119.800 0.035 0.000 2.274 3 Q HA 0.159 nan 4.340 nan 0.000 0.256 3 Q C -1.324 174.695 176.000 0.032 0.000 0.927 3 Q CA -1.903 53.922 55.803 0.037 0.000 0.939 3 Q CB 0.668 29.427 28.738 0.035 0.000 1.201 3 Q HN 0.481 8.771 8.270 0.034 0.000 0.426 4 M N 3.586 123.208 119.600 0.037 0.000 2.180 4 M HA 0.391 nan 4.480 nan 0.000 0.350 4 M C -0.720 175.609 176.300 0.049 0.000 1.125 4 M CA -1.843 53.472 55.300 0.026 0.000 1.031 4 M CB 0.604 33.206 32.600 0.004 0.000 1.623 4 M HN 0.290 8.610 8.290 0.050 0.000 0.451 5 S N 3.211 118.940 115.700 0.048 0.000 2.552 5 S HA 0.354 nan 4.470 nan 0.000 0.314 5 S C -1.482 173.162 174.600 0.072 0.000 1.099 5 S CA -1.470 56.764 58.200 0.058 0.000 1.070 5 S CB 1.961 65.189 63.200 0.047 0.000 0.998 5 S HN 0.850 9.070 8.310 0.043 0.115 0.474 6 Q N 8.470 128.317 119.800 0.079 0.000 2.506 6 Q HA 0.261 nan 4.340 nan 0.000 0.242 6 Q C 0.322 176.353 176.000 0.052 0.000 1.060 6 Q CA -1.254 54.608 55.803 0.097 0.000 0.826 6 Q CB 0.674 29.483 28.738 0.118 0.000 1.169 6 Q HN 0.564 8.879 8.270 0.075 0.000 0.521 7 S N 2.627 118.355 115.700 0.046 0.000 2.440 7 S HA -0.239 nan 4.470 nan 0.000 0.238 7 S C 0.537 175.107 174.600 -0.051 0.000 1.010 7 S CA 1.964 60.169 58.200 0.010 0.000 0.972 7 S CB 0.116 63.331 63.200 0.025 0.000 0.774 7 S HN 0.525 8.879 8.310 0.072 0.000 0.501 8 S N 1.492 117.130 115.700 -0.103 0.000 2.429 8 S HA 0.139 nan 4.470 nan 0.000 0.302 8 S C -0.336 174.111 174.600 -0.255 0.000 1.115 8 S CA -0.921 57.098 58.200 -0.303 0.000 1.095 8 S CB 1.044 63.801 63.200 -0.739 0.000 0.987 8 S HN -0.133 8.117 8.310 -0.039 0.037 0.474 9 S N 7.181 122.753 115.700 -0.213 0.000 2.436 9 S HA 0.040 nan 4.470 nan 0.000 0.228 9 S C -1.056 173.449 174.600 -0.159 0.000 1.014 9 S CA 2.328 60.444 58.200 -0.140 0.000 0.950 9 S CB 0.762 63.907 63.200 -0.092 0.000 0.784 9 S HN 0.774 8.962 8.310 -0.204 0.000 0.504 10 S N -2.591 112.956 115.700 -0.255 0.000 2.552 10 S HA 0.506 nan 4.470 nan 0.000 0.272 10 S C -1.776 172.679 174.600 -0.242 0.000 1.150 10 S CA 0.056 58.156 58.200 -0.166 0.000 0.849 10 S CB 1.824 64.996 63.200 -0.047 0.000 1.113 10 S HN -0.800 7.305 8.310 -0.341 0.000 0.458 11 F N 0.409 120.390 119.950 0.052 0.000 2.629 11 F HA 0.341 nan 4.527 nan 0.000 0.316 11 F C -1.442 174.396 175.800 0.063 0.000 1.081 11 F CA -0.944 57.083 58.000 0.046 0.000 0.954 11 F CB 5.016 44.038 39.000 0.037 0.000 1.337 11 F HN 0.584 9.014 8.300 0.216 0.000 0.474 12 S N 0.418 116.294 115.700 0.294 0.000 2.519 12 S HA 0.783 nan 4.470 nan 0.000 0.309 12 S C -1.557 173.124 174.600 0.136 0.000 1.100 12 S CA -1.412 56.909 58.200 0.201 0.000 1.059 12 S CB 1.130 64.442 63.200 0.186 0.000 1.008 12 S HN 0.015 8.515 8.310 0.317 0.000 0.478 13 V N 6.015 125.987 119.914 0.096 0.000 3.001 13 V HA 0.412 nan 4.120 nan 0.000 0.314 13 V C -1.322 174.786 176.094 0.024 0.000 1.099 13 V CA -1.939 60.374 62.300 0.022 0.000 0.989 13 V CB 3.918 35.723 31.823 -0.030 0.000 1.040 13 V HN 1.011 9.272 8.190 0.119 0.000 0.434 14 S N 0.924 116.621 115.700 -0.006 0.000 2.616 14 S HA 0.266 nan 4.470 nan 0.000 0.277 14 S C -0.851 173.732 174.600 -0.028 0.000 1.234 14 S CA -0.598 57.596 58.200 -0.011 0.000 1.028 14 S CB 1.233 64.425 63.200 -0.015 0.000 0.988 14 S HN 0.203 8.499 8.310 -0.024 0.000 0.522 15 L N 3.350 124.555 121.223 -0.031 0.000 2.559 15 L HA -0.395 nan 4.340 nan 0.000 0.274 15 L C 0.896 177.742 176.870 -0.040 0.000 1.205 15 L CA 1.187 56.006 54.840 -0.034 0.000 0.907 15 L CB -0.101 41.937 42.059 -0.034 0.000 1.153 15 L HN 0.389 8.599 8.230 -0.032 0.000 0.490 16 G N 5.362 114.133 108.800 -0.048 0.000 2.205 16 G HA2 -0.510 nan 3.960 nan 0.000 0.261 16 G HA3 -0.510 nan 3.960 nan 0.000 0.261 16 G C -0.554 174.304 174.900 -0.070 0.000 0.980 16 G CA -0.227 44.840 45.100 -0.056 0.000 0.632 16 G HN 1.013 9.160 8.290 -0.049 0.114 0.533 17 D N 0.873 121.229 120.400 -0.074 0.000 2.344 17 D HA 0.078 nan 4.640 nan 0.000 0.244 17 D C -1.051 175.176 176.300 -0.122 0.000 1.134 17 D CA -0.770 53.177 54.000 -0.087 0.000 0.930 17 D CB 1.376 42.130 40.800 -0.078 0.000 1.175 17 D HN -0.405 7.850 8.370 -0.065 0.076 0.437 18 R N 0.332 120.754 120.500 -0.131 0.000 2.441 18 R HA 0.370 nan 4.340 nan 0.000 0.284 18 R C -0.569 175.610 176.300 -0.202 0.000 1.070 18 R CA 0.269 56.270 56.100 -0.164 0.000 1.047 18 R CB 0.999 31.214 30.300 -0.142 0.000 1.016 18 R HN 0.093 8.296 8.270 -0.113 0.000 0.477 19 V N 7.027 126.792 119.914 -0.247 0.000 2.709 19 V HA 0.310 nan 4.120 nan 0.000 0.308 19 V C -1.636 174.279 176.094 -0.299 0.000 1.062 19 V CA -0.682 61.440 62.300 -0.297 0.000 0.901 19 V CB 3.404 35.045 31.823 -0.302 0.000 1.003 19 V HN 0.918 8.846 8.190 -0.257 0.107 0.425 20 T N 6.296 120.669 114.554 -0.302 0.000 2.928 20 T HA 0.602 nan 4.350 nan 0.000 0.296 20 T C -1.125 173.484 174.700 -0.152 0.000 1.000 20 T CA -0.177 61.789 62.100 -0.223 0.000 0.989 20 T CB 1.414 70.186 68.868 -0.160 0.000 1.005 20 T HN 0.150 8.163 8.240 -0.379 0.000 0.442 21 I N 7.007 127.519 120.570 -0.098 0.000 2.404 21 I HA 0.259 nan 4.170 nan 0.000 0.293 21 I C -0.921 175.319 176.117 0.204 0.000 0.992 21 I CA -1.266 60.098 61.300 0.106 0.000 1.149 21 I CB 3.177 41.198 38.000 0.036 0.000 1.315 21 I HN 0.921 8.903 8.210 -0.200 0.108 0.446 22 T N 7.832 122.570 114.554 0.306 0.000 2.867 22 T HA 0.443 nan 4.350 nan 0.000 0.282 22 T C -1.571 173.352 174.700 0.373 0.000 1.000 22 T CA -0.601 61.684 62.100 0.309 0.000 1.042 22 T CB 0.946 69.932 68.868 0.198 0.000 0.973 22 T HN 0.149 8.586 8.240 0.328 0.000 0.465 23 C N 7.099 126.618 119.300 0.366 0.000 2.481 23 C HA 0.405 nan 4.460 nan 0.000 0.324 23 C C -2.231 172.886 174.990 0.212 0.000 1.170 23 C CA -1.575 57.585 59.018 0.237 0.000 1.361 23 C CB 2.232 30.030 27.740 0.095 0.000 1.977 23 C HN 1.008 9.368 8.230 0.375 0.095 0.459 24 K N 6.062 126.539 120.400 0.128 0.000 2.316 24 K HA 0.469 nan 4.320 nan 0.000 0.251 24 K C -1.882 174.762 176.600 0.074 0.000 0.934 24 K CA -1.568 54.779 56.287 0.100 0.000 0.802 24 K CB 4.050 36.582 32.500 0.053 0.000 1.171 24 K HN 0.451 8.759 8.250 0.097 0.000 0.426 25 A N 2.721 125.586 122.820 0.074 0.000 2.324 25 A HA 0.579 nan 4.320 nan 0.000 0.330 25 A C 0.190 177.781 177.584 0.013 0.000 1.165 25 A CA -1.733 50.325 52.037 0.035 0.000 0.813 25 A CB 0.834 19.854 19.000 0.034 0.000 1.197 25 A HN 0.239 8.440 8.150 0.084 0.000 0.484 26 S N 0.678 116.386 115.700 0.013 0.000 2.447 26 S HA -0.308 nan 4.470 nan 0.000 0.233 26 S C -0.076 174.524 174.600 -0.001 0.000 1.006 26 S CA 1.662 59.868 58.200 0.010 0.000 0.957 26 S CB 0.328 63.541 63.200 0.021 0.000 0.773 26 S HN 0.475 8.796 8.310 0.018 0.000 0.507 27 E N -1.514 118.681 120.200 -0.008 0.000 2.456 27 E HA 0.114 nan 4.350 nan 0.000 0.276 27 E C -2.075 174.460 176.600 -0.110 0.000 0.981 27 E CA -2.098 54.284 56.400 -0.031 0.000 0.814 27 E CB 2.693 32.406 29.700 0.022 0.000 1.382 27 E HN -0.804 7.525 8.360 -0.001 0.030 0.459 28 D N -0.042 120.230 120.400 -0.214 0.000 2.434 28 D HA -0.058 nan 4.640 nan 0.000 0.252 28 D C 0.201 176.064 176.300 -0.728 0.000 1.185 28 D CA 0.984 54.664 54.000 -0.534 0.000 0.886 28 D CB -0.022 40.324 40.800 -0.756 0.000 1.148 28 D HN 0.072 8.354 8.370 -0.146 0.000 0.483 29 I N -3.359 116.799 120.570 -0.687 0.000 4.082 29 I HA 0.283 nan 4.170 nan 0.000 0.337 29 I C 0.388 176.055 176.117 -0.750 0.000 1.352 29 I CA -0.577 60.321 61.300 -0.671 0.000 1.097 29 I CB 0.922 38.779 38.000 -0.239 0.000 1.048 29 I HN -0.023 7.899 8.210 -0.479 0.000 0.393 30 Y N -0.608 119.336 120.300 -0.593 0.000 3.491 30 Y HA -0.577 nan 4.550 nan 0.000 0.215 30 Y C -0.401 175.364 175.900 -0.226 0.000 1.219 30 Y CA 1.311 59.137 58.100 -0.457 0.000 1.485 30 Y CB -3.608 34.373 38.460 -0.799 0.000 1.450 30 Y HN -0.341 7.473 8.280 -1.115 -0.204 0.603 31 S N -5.154 110.523 115.700 -0.040 0.000 3.382 31 S HA -0.461 nan 4.470 nan 0.000 0.293 31 S C 0.002 174.484 174.600 -0.197 0.000 1.262 31 S CA 1.707 59.857 58.200 -0.084 0.000 0.969 31 S CB -0.613 62.639 63.200 0.087 0.000 1.136 31 S HN 0.149 8.450 8.310 0.018 0.020 0.635 32 R N 0.829 121.156 120.500 -0.289 0.000 4.390 32 R HA 0.173 nan 4.340 nan 0.000 0.229 32 R C -2.523 173.113 176.300 -1.106 0.000 1.674 32 R CA -1.350 54.416 56.100 -0.556 0.000 1.526 32 R CB -1.106 29.090 30.300 -0.174 0.000 1.418 32 R HN -0.358 7.713 8.270 -0.258 0.044 0.790 33 L N -0.495 120.291 121.223 -0.728 0.000 2.362 33 L HA 0.867 nan 4.340 nan 0.000 0.271 33 L C -2.522 174.229 176.870 -0.199 0.000 1.002 33 L CA -1.528 52.962 54.840 -0.583 0.000 0.818 33 L CB 4.330 45.956 42.059 -0.722 0.000 1.298 33 L HN -0.353 7.532 8.230 -0.457 0.071 0.420 34 A N 3.041 125.796 122.820 -0.109 0.000 2.380 34 A HA 0.790 nan 4.320 nan 0.000 0.315 34 A C -2.390 175.091 177.584 -0.172 0.000 1.101 34 A CA -1.577 50.455 52.037 -0.008 0.000 0.771 34 A CB 3.366 22.413 19.000 0.079 0.000 1.287 34 A HN 0.942 8.858 8.150 -0.211 0.107 0.436 35 W N -1.876 119.318 121.300 -0.176 0.000 2.844 35 W HA 0.638 nan 4.660 nan 0.000 0.340 35 W C -1.775 174.613 176.519 -0.218 0.000 1.093 35 W CA -1.278 56.059 57.345 -0.014 0.000 1.212 35 W CB 4.214 33.730 29.460 0.093 0.000 1.422 35 W HN 0.441 8.636 8.180 0.026 0.000 0.515 36 Y N -0.938 119.746 120.300 0.640 0.000 2.512 36 Y HA 0.485 nan 4.550 nan 0.000 0.348 36 Y C -1.841 174.357 175.900 0.496 0.000 0.990 36 Y CA -1.586 56.818 58.100 0.506 0.000 1.033 36 Y CB 4.198 42.916 38.460 0.431 0.000 1.259 36 Y HN 0.910 9.723 8.280 0.888 0.000 0.461 37 Q N 1.425 121.505 119.800 0.466 0.000 2.322 37 Q HA 0.588 nan 4.340 nan 0.000 0.265 37 Q C -2.115 173.954 176.000 0.116 0.000 0.985 37 Q CA -1.624 54.239 55.803 0.100 0.000 0.849 37 Q CB 3.132 31.968 28.738 0.165 0.000 1.274 37 Q HN 0.575 9.135 8.270 0.484 0.000 0.449 38 Q N 7.761 127.584 119.800 0.039 0.000 2.310 38 Q HA 0.380 nan 4.340 nan 0.000 0.270 38 Q C -2.199 173.811 176.000 0.017 0.000 1.025 38 Q CA -1.249 54.610 55.803 0.093 0.000 0.772 38 Q CB 3.389 32.274 28.738 0.245 0.000 1.253 38 Q HN 1.049 9.147 8.270 -0.110 0.106 0.450 39 K N 6.315 126.719 120.400 0.006 0.000 2.118 39 K HA 0.486 nan 4.320 nan 0.000 0.254 39 K C -2.536 174.074 176.600 0.016 0.000 0.961 39 K CA -2.984 53.305 56.287 0.004 0.000 0.876 39 K CB -0.119 32.378 32.500 -0.004 0.000 1.077 39 K HN 0.454 8.706 8.250 0.004 0.000 0.440 40 P HA -0.216 nan 4.420 nan 0.000 0.262 40 P C -0.307 176.999 177.300 0.010 0.000 1.182 40 P CA 1.527 64.641 63.100 0.024 0.000 0.761 40 P CB 0.054 31.771 31.700 0.029 0.000 0.795 41 G N 2.473 111.278 108.800 0.008 0.000 2.148 41 G HA2 -0.286 nan 3.960 nan 0.000 0.254 41 G HA3 -0.286 nan 3.960 nan 0.000 0.254 41 G C -0.953 173.939 174.900 -0.014 0.000 0.981 41 G CA -0.134 44.964 45.100 -0.004 0.000 0.670 41 G HN 0.473 8.771 8.290 0.014 0.000 0.528 42 N N 0.038 118.730 118.700 -0.013 0.000 2.357 42 N HA 0.160 nan 4.740 nan 0.000 0.284 42 N C -1.587 173.909 175.510 -0.024 0.000 1.236 42 N CA -0.764 52.271 53.050 -0.026 0.000 0.774 42 N CB 3.754 42.220 38.487 -0.034 0.000 1.534 42 N HN -0.376 7.962 8.380 -0.003 0.039 0.478 43 A N 0.841 123.640 122.820 -0.036 0.000 2.332 43 A HA 0.256 nan 4.320 nan 0.000 0.258 43 A C -1.778 175.797 177.584 -0.014 0.000 1.087 43 A CA -1.305 50.707 52.037 -0.042 0.000 0.802 43 A CB -1.073 17.899 19.000 -0.047 0.000 1.042 43 A HN 0.191 8.316 8.150 -0.042 0.000 0.489 44 P HA -0.028 nan 4.420 nan 0.000 0.269 44 P C -1.645 175.761 177.300 0.176 0.000 1.215 44 P CA 0.087 63.242 63.100 0.093 0.000 0.780 44 P CB 0.461 32.140 31.700 -0.034 0.000 0.898 45 R N 1.997 122.662 120.500 0.275 0.000 2.439 45 R HA 0.276 nan 4.340 nan 0.000 0.310 45 R C -1.269 175.292 176.300 0.435 0.000 0.955 45 R CA -1.498 54.739 56.100 0.228 0.000 0.853 45 R CB 2.666 32.926 30.300 -0.066 0.000 1.171 45 R HN 0.549 8.901 8.270 0.318 0.109 0.449 46 L N 6.329 127.786 121.223 0.390 0.000 2.584 46 L HA -0.005 nan 4.340 nan 0.000 0.272 46 L C -1.495 175.565 176.870 0.318 0.000 1.195 46 L CA 1.273 56.194 54.840 0.135 0.000 0.920 46 L CB 0.646 42.778 42.059 0.121 0.000 1.173 46 L HN 0.704 9.142 8.230 0.346 0.000 0.489 47 L N 7.520 128.834 121.223 0.152 0.000 2.526 47 L HA 0.355 nan 4.340 nan 0.000 0.210 47 L C -1.271 175.549 176.870 -0.083 0.000 1.048 47 L CA 0.770 55.648 54.840 0.064 0.000 0.852 47 L CB 2.798 44.932 42.059 0.124 0.000 1.128 47 L HN 0.912 9.026 8.230 -0.026 0.100 0.482 48 I N -4.788 115.796 120.570 0.023 0.000 2.686 48 I HA 0.309 nan 4.170 nan 0.000 0.295 48 I C -2.227 173.943 176.117 0.088 0.000 1.114 48 I CA -1.048 60.285 61.300 0.055 0.000 1.038 48 I CB 4.307 42.392 38.000 0.142 0.000 1.238 48 I HN -0.762 7.479 8.210 0.050 0.000 0.420 49 S N 3.525 119.278 115.700 0.088 0.000 2.599 49 S HA 0.624 nan 4.470 nan 0.000 0.294 49 S C -0.247 174.443 174.600 0.151 0.000 1.094 49 S CA -1.508 56.774 58.200 0.136 0.000 0.931 49 S CB 2.538 65.794 63.200 0.094 0.000 1.093 49 S HN 0.751 8.991 8.310 0.063 0.108 0.488 50 G N 0.534 109.461 108.800 0.211 0.000 2.258 50 G HA2 -0.493 nan 3.960 nan 0.000 0.274 50 G HA3 -0.493 nan 3.960 nan 0.000 0.274 50 G C 0.238 175.181 174.900 0.071 0.000 1.021 50 G CA 1.138 46.318 45.100 0.133 0.000 0.798 50 G HN 0.460 8.972 8.290 0.371 0.000 0.507 51 A N -2.387 120.467 122.820 0.057 0.000 3.870 51 A HA -0.427 nan 4.320 nan 0.000 0.246 51 A C -0.704 176.985 177.584 0.174 0.000 0.669 51 A CA 2.806 54.904 52.037 0.102 0.000 1.221 51 A CB -1.527 17.494 19.000 0.034 0.000 1.199 51 A HN 0.480 8.630 8.150 0.065 0.039 0.685 52 T N -8.959 105.665 114.554 0.116 0.000 2.986 52 T HA 0.085 nan 4.350 nan 0.000 0.264 52 T C 0.375 175.101 174.700 0.043 0.000 0.964 52 T CA -0.554 61.593 62.100 0.078 0.000 0.895 52 T CB 2.013 70.922 68.868 0.069 0.000 1.163 52 T HN -0.198 7.993 8.240 0.100 0.110 0.517 53 S N 3.419 119.149 115.700 0.050 0.000 2.405 53 S HA 0.092 nan 4.470 nan 0.000 0.291 53 S C -0.356 174.241 174.600 -0.005 0.000 1.137 53 S CA -0.783 57.431 58.200 0.024 0.000 1.061 53 S CB -0.186 63.037 63.200 0.039 0.000 1.001 53 S HN -0.264 8.089 8.310 0.072 0.000 0.507 54 L N 6.768 127.963 121.223 -0.046 0.000 2.467 54 L HA 0.105 nan 4.340 nan 0.000 0.270 54 L C -0.041 176.753 176.870 -0.127 0.000 1.205 54 L CA 0.496 55.265 54.840 -0.119 0.000 0.828 54 L CB 0.675 42.642 42.059 -0.154 0.000 1.101 54 L HN 0.176 8.383 8.230 -0.038 0.000 0.479 55 E N 0.999 121.072 120.200 -0.211 0.000 2.318 55 E HA 0.180 nan 4.350 nan 0.000 0.265 55 E C 1.181 177.656 176.600 -0.208 0.000 1.069 55 E CA -1.000 55.312 56.400 -0.146 0.000 0.893 55 E CB 0.855 30.514 29.700 -0.068 0.000 1.076 55 E HN 0.012 8.185 8.360 -0.312 0.000 0.414 56 T N -2.009 112.511 114.554 -0.057 0.000 2.849 56 T HA -0.180 nan 4.350 nan 0.000 0.270 56 T C 0.478 175.171 174.700 -0.012 0.000 1.066 56 T CA 2.281 64.365 62.100 -0.026 0.000 1.130 56 T CB -0.609 68.284 68.868 0.041 0.000 0.864 56 T HN 0.438 8.685 8.240 0.012 0.000 0.481 57 W N -0.975 120.311 121.300 -0.025 0.000 2.678 57 W HA 0.107 nan 4.660 nan 0.000 0.256 57 W C -0.374 176.113 176.519 -0.053 0.000 1.280 57 W CA -1.700 55.627 57.345 -0.030 0.000 1.345 57 W CB -0.438 29.003 29.460 -0.030 0.000 1.118 57 W HN -0.530 7.707 8.180 0.137 0.026 0.629 58 V N 2.652 122.010 119.914 -0.927 0.000 2.572 58 V HA 0.078 nan 4.120 nan 0.000 0.291 58 V C -0.775 175.103 176.094 -0.362 0.000 1.039 58 V CA -1.356 60.338 62.300 -1.010 0.000 1.055 58 V CB -0.840 30.310 31.823 -1.123 0.000 0.969 58 V HN -0.665 6.920 8.190 -0.924 0.050 0.482 59 P HA 0.281 nan 4.420 nan 0.000 0.272 59 P C 0.445 177.795 177.300 0.083 0.000 1.223 59 P CA -0.811 62.318 63.100 0.047 0.000 0.784 59 P CB 0.859 32.672 31.700 0.188 0.000 0.923 60 S N 3.621 119.348 115.700 0.045 0.000 2.465 60 S HA -0.177 nan 4.470 nan 0.000 0.241 60 S C 0.871 175.488 174.600 0.028 0.000 1.000 60 S CA 2.570 60.784 58.200 0.023 0.000 0.964 60 S CB -0.160 63.041 63.200 0.002 0.000 0.763 60 S HN 0.347 8.678 8.310 0.034 0.000 0.512 61 R N -0.701 119.825 120.500 0.043 0.000 2.193 61 R HA -0.118 nan 4.340 nan 0.000 0.229 61 R C -0.117 176.080 176.300 -0.171 0.000 1.110 61 R CA 1.170 57.224 56.100 -0.077 0.000 0.988 61 R CB -0.168 30.051 30.300 -0.135 0.000 0.871 61 R HN -0.245 8.033 8.270 0.091 0.047 0.458 62 F N 0.256 120.123 119.950 -0.138 0.000 2.375 62 F HA 0.125 nan 4.527 nan 0.000 0.333 62 F C -0.983 174.710 175.800 -0.178 0.000 1.104 62 F CA 1.029 58.919 58.000 -0.184 0.000 1.149 62 F CB 0.865 39.736 39.000 -0.214 0.000 1.190 62 F HN -0.608 7.847 8.300 0.329 0.043 0.533 63 S N 0.845 116.531 115.700 -0.023 0.000 2.611 63 S HA 0.240 nan 4.470 nan 0.000 0.268 63 S C -2.034 172.496 174.600 -0.117 0.000 1.156 63 S CA -0.974 57.189 58.200 -0.062 0.000 0.817 63 S CB 3.280 66.439 63.200 -0.069 0.000 1.122 63 S HN 0.487 8.748 8.310 -0.082 0.000 0.466 64 G N -1.175 107.580 108.800 -0.074 0.000 2.563 64 G HA2 0.488 nan 3.960 nan 0.000 0.302 64 G HA3 0.488 nan 3.960 nan 0.000 0.302 64 G C -2.036 172.879 174.900 0.025 0.000 1.301 64 G CA -0.977 44.090 45.100 -0.054 0.000 0.965 64 G HN 0.077 8.343 8.290 -0.039 0.000 0.480 65 S N -0.097 115.651 115.700 0.080 0.000 2.526 65 S HA 0.315 nan 4.470 nan 0.000 0.293 65 S C -0.643 174.048 174.600 0.151 0.000 1.092 65 S CA -1.405 56.844 58.200 0.081 0.000 0.980 65 S CB 2.150 65.363 63.200 0.023 0.000 1.048 65 S HN 0.084 8.462 8.310 0.114 0.000 0.483 66 D N 5.846 126.306 120.400 0.100 0.000 2.463 66 D HA 0.222 nan 4.640 nan 0.000 0.237 66 D C 0.846 177.118 176.300 -0.047 0.000 1.013 66 D CA 1.151 55.195 54.000 0.074 0.000 0.910 66 D CB 0.778 41.636 40.800 0.096 0.000 1.080 66 D HN 0.609 9.019 8.370 0.067 0.000 0.498 67 S N -0.465 115.219 115.700 -0.026 0.000 2.571 67 S HA -0.119 nan 4.470 nan 0.000 0.245 67 S C 0.816 175.375 174.600 -0.069 0.000 0.976 67 S CA 1.169 59.342 58.200 -0.045 0.000 0.954 67 S CB -0.055 63.129 63.200 -0.027 0.000 0.756 67 S HN -0.246 8.063 8.310 -0.001 0.000 0.535 68 G N 1.674 110.417 108.800 -0.095 0.000 2.671 68 G HA2 0.026 nan 3.960 nan 0.000 0.275 68 G HA3 0.026 nan 3.960 nan 0.000 0.275 68 G C -1.058 173.755 174.900 -0.146 0.000 1.368 68 G CA -0.765 44.276 45.100 -0.098 0.000 1.044 68 G HN -0.611 7.525 8.290 -0.108 0.089 0.543 69 K N -0.935 119.391 120.400 -0.123 0.000 2.097 69 K HA -0.062 nan 4.320 nan 0.000 0.205 69 K C -0.510 175.963 176.600 -0.211 0.000 1.050 69 K CA 1.804 58.009 56.287 -0.135 0.000 0.938 69 K CB 0.156 32.605 32.500 -0.084 0.000 0.718 69 K HN 0.238 8.435 8.250 -0.090 0.000 0.442 70 D N -3.658 116.609 120.400 -0.221 0.000 2.947 70 D HA 0.386 nan 4.640 nan 0.000 0.211 70 D C -1.405 174.609 176.300 -0.476 0.000 1.326 70 D CA -0.842 52.971 54.000 -0.311 0.000 1.095 70 D CB 2.532 43.286 40.800 -0.076 0.000 1.206 70 D HN -0.608 7.656 8.370 -0.154 0.014 0.619 71 Y N -2.749 117.598 120.300 0.079 0.000 2.499 71 Y HA 0.260 nan 4.550 nan 0.000 0.347 71 Y C -1.122 174.935 175.900 0.261 0.000 0.987 71 Y CA -1.181 57.015 58.100 0.160 0.000 1.044 71 Y CB 3.888 42.457 38.460 0.183 0.000 1.245 71 Y HN 0.317 8.683 8.280 0.142 0.000 0.461 72 T N -2.304 112.488 114.554 0.397 0.000 2.883 72 T HA 0.667 nan 4.350 nan 0.000 0.301 72 T C -2.584 172.084 174.700 -0.054 0.000 1.158 72 T CA -1.741 60.485 62.100 0.209 0.000 1.007 72 T CB 3.297 72.199 68.868 0.057 0.000 1.186 72 T HN 0.212 8.677 8.240 0.375 0.000 0.499 73 L N 0.948 121.917 121.223 -0.422 0.000 2.356 73 L HA 0.780 nan 4.340 nan 0.000 0.277 73 L C -2.339 174.258 176.870 -0.454 0.000 0.996 73 L CA -1.584 52.813 54.840 -0.739 0.000 0.822 73 L CB 3.050 44.216 42.059 -1.488 0.000 1.256 73 L HN 0.429 8.469 8.230 -0.317 0.000 0.413 74 S N 6.355 121.846 115.700 -0.348 0.000 2.536 74 S HA 0.795 nan 4.470 nan 0.000 0.298 74 S C -1.784 172.581 174.600 -0.392 0.000 1.083 74 S CA -1.279 56.731 58.200 -0.317 0.000 0.995 74 S CB 2.918 65.988 63.200 -0.217 0.000 1.058 74 S HN 0.986 8.997 8.310 -0.306 0.116 0.488 75 I N 1.820 122.126 120.570 -0.441 0.000 2.439 75 I HA 0.345 nan 4.170 nan 0.000 0.285 75 I C 0.248 176.158 176.117 -0.346 0.000 1.021 75 I CA -1.236 59.730 61.300 -0.557 0.000 1.091 75 I CB 2.483 40.054 38.000 -0.714 0.000 1.242 75 I HN 0.807 8.683 8.210 -0.379 0.106 0.439 76 T N 4.812 119.201 114.554 -0.274 0.000 2.821 76 T HA -0.169 nan 4.350 nan 0.000 0.267 76 T C -0.085 174.517 174.700 -0.163 0.000 1.046 76 T CA 2.813 64.802 62.100 -0.185 0.000 1.139 76 T CB 0.118 68.903 68.868 -0.138 0.000 0.871 76 T HN 0.296 8.362 8.240 -0.289 0.000 0.454 77 S N 0.334 115.929 115.700 -0.175 0.000 2.652 77 S HA 0.096 nan 4.470 nan 0.000 0.252 77 S C -1.286 173.228 174.600 -0.143 0.000 1.219 77 S CA -1.181 56.941 58.200 -0.131 0.000 1.151 77 S CB 0.873 64.019 63.200 -0.090 0.000 1.080 77 S HN -0.766 7.416 8.310 -0.213 0.000 0.481 78 L N 7.883 129.021 121.223 -0.141 0.000 2.534 78 L HA -0.108 nan 4.340 nan 0.000 0.271 78 L C -1.393 175.444 176.870 -0.055 0.000 1.178 78 L CA 0.867 55.636 54.840 -0.119 0.000 0.907 78 L CB 0.657 42.657 42.059 -0.098 0.000 1.164 78 L HN 0.694 8.732 8.230 -0.136 0.110 0.482 79 Q N 6.431 126.218 119.800 -0.022 0.000 2.215 79 Q HA 0.258 nan 4.340 nan 0.000 0.256 79 Q C 1.397 177.422 176.000 0.043 0.000 0.972 79 Q CA -1.556 54.258 55.803 0.017 0.000 0.889 79 Q CB 0.982 29.747 28.738 0.045 0.000 1.281 79 Q HN 0.175 8.745 8.270 -0.030 -0.318 0.456 80 T N 3.644 118.218 114.554 0.033 0.000 2.759 80 T HA -0.294 nan 4.350 nan 0.000 0.269 80 T C 1.747 176.486 174.700 0.066 0.000 1.042 80 T CA 4.166 66.287 62.100 0.034 0.000 1.140 80 T CB -0.290 68.585 68.868 0.011 0.000 0.864 80 T HN 0.348 8.601 8.240 0.022 0.000 0.455 81 E N -0.779 119.474 120.200 0.088 0.000 2.472 81 E HA -0.215 nan 4.350 nan 0.000 0.200 81 E C 1.275 177.989 176.600 0.190 0.000 1.046 81 E CA 2.197 58.669 56.400 0.120 0.000 0.871 81 E CB -0.893 28.883 29.700 0.127 0.000 0.806 81 E HN 0.545 8.937 8.360 0.079 0.016 0.533 82 D N -0.402 120.126 120.400 0.213 0.000 2.350 82 D HA 0.093 nan 4.640 nan 0.000 0.213 82 D C -0.180 176.305 176.300 0.308 0.000 1.031 82 D CA 0.536 54.738 54.000 0.336 0.000 0.861 82 D CB 0.331 41.297 40.800 0.277 0.000 0.926 82 D HN -0.044 8.226 8.370 0.156 0.193 0.520 83 V N 2.085 122.113 119.914 0.189 0.000 2.434 83 V HA -0.178 nan 4.120 nan 0.000 0.281 83 V C -1.502 174.670 176.094 0.130 0.000 1.005 83 V CA 1.775 64.172 62.300 0.161 0.000 1.089 83 V CB -2.038 29.845 31.823 0.100 0.000 0.978 83 V HN -0.721 7.507 8.190 0.148 0.051 0.474 84 A N 6.896 129.794 122.820 0.129 0.000 2.467 84 A HA 0.400 nan 4.320 nan 0.000 0.301 84 A C -2.246 175.289 177.584 -0.082 0.000 1.126 84 A CA -0.340 51.678 52.037 -0.031 0.000 0.632 84 A CB 2.099 20.989 19.000 -0.183 0.000 1.331 84 A HN -0.368 7.919 8.150 0.228 0.000 0.482 85 T N 1.038 115.481 114.554 -0.186 0.000 2.797 85 T HA 0.737 nan 4.350 nan 0.000 0.279 85 T C -1.354 173.160 174.700 -0.309 0.000 0.991 85 T CA -0.244 61.753 62.100 -0.172 0.000 0.979 85 T CB 0.959 69.728 68.868 -0.166 0.000 0.943 85 T HN 0.181 8.325 8.240 -0.160 0.000 0.444 86 Y N 4.741 125.054 120.300 0.021 0.000 2.352 86 Y HA 0.553 nan 4.550 nan 0.000 0.339 86 Y C -1.113 174.898 175.900 0.185 0.000 0.992 86 Y CA -2.132 56.120 58.100 0.254 0.000 1.100 86 Y CB 2.546 41.216 38.460 0.351 0.000 1.192 86 Y HN 0.746 9.039 8.280 0.194 0.103 0.458 87 F N 1.689 122.012 119.950 0.622 0.000 2.507 87 F HA 0.519 nan 4.527 nan 0.000 0.325 87 F C -1.084 174.918 175.800 0.337 0.000 1.116 87 F CA -1.463 56.809 58.000 0.453 0.000 0.930 87 F CB 3.272 42.518 39.000 0.410 0.000 1.146 87 F HN 0.456 9.296 8.300 0.900 0.000 0.447 88 C N 1.749 121.063 119.300 0.023 0.000 2.358 88 C HA 0.854 nan 4.460 nan 0.000 0.354 88 C C -1.810 173.085 174.990 -0.157 0.000 1.183 88 C CA -3.518 55.118 59.018 -0.637 0.000 2.150 88 C CB 3.288 30.269 27.740 -1.266 0.000 2.361 88 C HN 0.460 8.994 8.230 0.109 -0.239 0.535 89 Q N 0.297 119.938 119.800 -0.264 0.000 2.352 89 Q HA 0.540 nan 4.340 nan 0.000 0.270 89 Q C -2.627 173.208 176.000 -0.276 0.000 1.006 89 Q CA -0.346 55.278 55.803 -0.298 0.000 0.880 89 Q CB 4.395 32.831 28.738 -0.503 0.000 1.392 89 Q HN 0.653 8.680 8.270 -0.406 0.000 0.401 90 Q N 5.885 125.532 119.800 -0.255 0.000 2.222 90 Q HA 0.619 nan 4.340 nan 0.000 0.252 90 Q C -0.813 175.130 176.000 -0.094 0.000 0.926 90 Q CA -1.657 54.001 55.803 -0.241 0.000 0.899 90 Q CB 1.703 30.347 28.738 -0.158 0.000 1.250 90 Q HN 0.683 8.805 8.270 -0.246 0.000 0.441 91 Y N -4.319 115.976 120.300 -0.008 0.000 2.712 91 Y HA 0.301 nan 4.550 nan 0.000 0.250 91 Y C -1.576 174.386 175.900 0.103 0.000 1.101 91 Y CA -1.950 56.157 58.100 0.011 0.000 1.118 91 Y CB -0.552 37.900 38.460 -0.014 0.000 1.203 91 Y HN 0.432 8.341 8.280 -0.619 0.000 0.587 92 W N 2.674 123.916 121.300 -0.095 0.000 2.444 92 W HA -0.085 nan 4.660 nan 0.000 0.308 92 W C -0.803 175.741 176.519 0.041 0.000 1.183 92 W CA 1.077 58.410 57.345 -0.021 0.000 1.340 92 W CB 1.847 31.292 29.460 -0.024 0.000 1.138 92 W HN -0.011 8.464 8.180 0.147 -0.206 0.510 93 S N -2.092 113.598 115.700 -0.016 0.000 2.536 93 S HA 0.441 nan 4.470 nan 0.000 0.287 93 S C -2.605 171.984 174.600 -0.019 0.000 1.101 93 S CA -2.438 55.690 58.200 -0.120 0.000 0.950 93 S CB 1.346 64.495 63.200 -0.085 0.000 1.056 93 S HN -0.608 8.060 8.310 0.160 -0.262 0.481 94 P HA 0.167 nan 4.420 nan 0.000 0.268 94 P C -2.027 175.276 177.300 0.006 0.000 1.205 94 P CA -0.962 62.133 63.100 -0.009 0.000 0.771 94 P CB -0.312 31.374 31.700 -0.023 0.000 0.858 95 P HA 0.331 nan 4.420 nan 0.000 0.282 95 P C -2.337 174.978 177.300 0.026 0.000 1.259 95 P CA -2.491 60.623 63.100 0.022 0.000 0.826 95 P CB -0.362 31.356 31.700 0.030 0.000 1.064 96 P HA -0.018 nan 4.420 nan 0.000 0.268 96 P C -0.964 176.314 177.300 -0.036 0.000 1.204 96 P CA -0.143 62.946 63.100 -0.018 0.000 0.768 96 P CB 0.454 32.135 31.700 -0.032 0.000 0.842 97 T N -1.280 113.219 114.554 -0.092 0.000 2.893 97 T HA 0.412 nan 4.350 nan 0.000 0.291 97 T C -1.488 173.142 174.700 -0.116 0.000 1.028 97 T CA -1.477 60.621 62.100 -0.004 0.000 0.995 97 T CB 3.181 72.073 68.868 0.040 0.000 1.051 97 T HN -0.271 7.902 8.240 -0.112 0.000 0.470 98 F N 1.511 121.463 119.950 0.004 0.000 2.470 98 F HA 0.630 nan 4.527 nan 0.000 0.329 98 F C 0.439 176.274 175.800 0.058 0.000 1.072 98 F CA -1.577 56.435 58.000 0.021 0.000 0.989 98 F CB 2.288 41.268 39.000 -0.033 0.000 1.193 98 F HN 0.198 8.785 8.300 0.477 0.000 0.481 99 G N -0.451 108.522 108.800 0.289 0.000 2.616 99 G HA2 0.003 nan 3.960 nan 0.000 0.268 99 G HA3 0.003 nan 3.960 nan 0.000 0.268 99 G C -0.340 174.757 174.900 0.330 0.000 1.213 99 G CA -1.025 44.203 45.100 0.212 0.000 0.926 99 G HN 0.568 8.938 8.290 0.303 0.102 0.523 100 G N -1.647 107.286 108.800 0.221 0.000 2.598 100 G HA2 -0.138 nan 3.960 nan 0.000 0.215 100 G HA3 -0.138 nan 3.960 nan 0.000 0.215 100 G C -0.417 174.589 174.900 0.178 0.000 1.131 100 G CA -0.275 44.957 45.100 0.220 0.000 0.785 100 G HN 0.281 8.663 8.290 0.154 0.000 0.539 101 G N -1.046 107.760 108.800 0.010 0.000 2.895 101 G HA2 -0.299 nan 3.960 nan 0.000 0.686 101 G HA3 -0.299 nan 3.960 nan 0.000 0.686 101 G C -1.410 173.364 174.900 -0.209 0.000 1.108 101 G CA -0.731 44.053 45.100 -0.527 0.000 0.761 101 G HN -0.670 7.945 8.290 0.131 -0.246 0.611 102 T N 4.505 118.990 114.554 -0.114 0.000 2.847 102 T HA 0.253 nan 4.350 nan 0.000 0.291 102 T C -1.479 173.270 174.700 0.082 0.000 0.998 102 T CA -0.297 61.816 62.100 0.022 0.000 0.967 102 T CB 2.270 71.240 68.868 0.169 0.000 0.954 102 T HN 0.138 8.299 8.240 -0.130 0.000 0.441 103 K N 7.120 127.542 120.400 0.036 0.000 2.172 103 K HA 0.745 nan 4.320 nan 0.000 0.276 103 K C -1.989 174.715 176.600 0.175 0.000 1.013 103 K CA -1.343 54.993 56.287 0.083 0.000 0.913 103 K CB 1.928 34.447 32.500 0.032 0.000 1.055 103 K HN 0.916 9.028 8.250 -0.021 0.125 0.461 104 L N 4.403 125.761 121.223 0.225 0.000 2.329 104 L HA 0.626 nan 4.340 nan 0.000 0.279 104 L C -1.153 175.836 176.870 0.198 0.000 1.014 104 L CA -0.989 54.000 54.840 0.249 0.000 0.814 104 L CB 2.411 44.645 42.059 0.290 0.000 1.257 104 L HN 0.252 8.607 8.230 0.208 0.000 0.424 105 E N 4.666 124.986 120.200 0.200 0.000 2.238 105 E HA 0.525 nan 4.350 nan 0.000 0.267 105 E C -2.034 174.674 176.600 0.180 0.000 0.887 105 E CA -2.233 54.290 56.400 0.205 0.000 0.769 105 E CB 4.217 34.069 29.700 0.255 0.000 1.187 105 E HN 0.459 8.948 8.360 0.214 0.000 0.416 106 I N 3.524 124.183 120.570 0.148 0.000 2.428 106 I HA 0.457 nan 4.170 nan 0.000 0.296 106 I C -1.349 174.821 176.117 0.088 0.000 0.985 106 I CA -1.935 59.418 61.300 0.089 0.000 1.260 106 I CB 2.190 40.209 38.000 0.031 0.000 1.389 106 I HN 0.468 9.110 8.210 0.142 -0.347 0.484 107 K N 8.137 128.565 120.400 0.046 0.000 2.098 107 K HA 0.141 nan 4.320 nan 0.000 0.257 107 K C -1.786 174.659 176.600 -0.258 0.000 0.999 107 K CA 0.245 56.522 56.287 -0.018 0.000 0.924 107 K CB 0.852 33.395 32.500 0.071 0.000 1.028 107 K HN 0.476 8.751 8.250 0.041 0.000 0.466 108 R N -2.337 117.812 120.500 -0.585 0.000 2.762 108 R HA 0.071 nan 4.340 nan 0.000 0.271 108 R C -1.682 174.380 176.300 -0.397 0.000 1.038 108 R CA -1.252 54.566 56.100 -0.469 0.000 0.906 108 R CB 0.861 30.866 30.300 -0.492 0.000 1.259 108 R HN -0.126 7.622 8.270 -0.870 0.000 0.457 109 A N -0.042 122.670 122.820 -0.180 0.000 2.483 109 A HA -0.021 nan 4.320 nan 0.000 0.238 109 A C -0.175 177.456 177.584 0.078 0.000 1.070 109 A CA -0.215 51.804 52.037 -0.030 0.000 0.770 109 A CB 0.153 19.151 19.000 -0.003 0.000 1.008 109 A HN 0.159 8.215 8.150 -0.157 0.000 0.497 110 D N -0.047 120.464 120.400 0.186 0.000 2.443 110 D HA -0.006 nan 4.640 nan 0.000 0.239 110 D C -1.289 175.165 176.300 0.258 0.000 1.136 110 D CA 0.970 55.153 54.000 0.305 0.000 0.879 110 D CB 0.451 41.384 40.800 0.222 0.000 1.195 110 D HN -0.026 8.430 8.370 0.142 0.000 0.443 111 A N 2.551 125.581 122.820 0.350 0.000 2.408 111 A HA 0.337 nan 4.320 nan 0.000 0.295 111 A C -2.154 175.625 177.584 0.325 0.000 1.040 111 A CA -0.477 51.725 52.037 0.274 0.000 0.707 111 A CB 3.547 22.686 19.000 0.232 0.000 1.235 111 A HN 0.340 8.783 8.150 0.488 0.000 0.418 112 A N 2.933 125.894 122.820 0.235 0.000 2.371 112 A HA 0.395 nan 4.320 nan 0.000 0.257 112 A C -1.610 176.048 177.584 0.124 0.000 1.089 112 A CA -3.074 49.077 52.037 0.191 0.000 0.794 112 A CB -0.357 18.724 19.000 0.136 0.000 1.029 112 A HN 0.093 8.354 8.150 0.185 0.000 0.488 113 P HA 0.089 nan 4.420 nan 0.000 0.278 113 P C -1.171 176.161 177.300 0.055 0.000 1.238 113 P CA -0.690 62.447 63.100 0.062 0.000 0.794 113 P CB 0.594 32.191 31.700 -0.172 0.000 0.955 114 T N 5.297 119.909 114.554 0.096 0.000 2.728 114 T HA 0.207 nan 4.350 nan 0.000 0.296 114 T C -0.722 174.026 174.700 0.082 0.000 0.940 114 T CA 0.465 62.610 62.100 0.076 0.000 1.013 114 T CB 0.254 69.172 68.868 0.085 0.000 0.912 114 T HN 0.416 8.634 8.240 0.141 0.107 0.484 115 V N 7.145 127.084 119.914 0.041 0.000 2.483 115 V HA 0.633 nan 4.120 nan 0.000 0.295 115 V C -1.474 174.632 176.094 0.020 0.000 1.035 115 V CA -1.254 61.063 62.300 0.028 0.000 0.896 115 V CB 1.754 33.551 31.823 -0.043 0.000 0.986 115 V HN 0.405 8.609 8.190 0.023 0.000 0.447 116 S N 4.098 119.822 115.700 0.039 0.000 2.571 116 S HA 0.377 nan 4.470 nan 0.000 0.284 116 S C -2.123 172.289 174.600 -0.313 0.000 1.128 116 S CA -0.991 57.134 58.200 -0.125 0.000 0.970 116 S CB 3.124 66.347 63.200 0.038 0.000 1.039 116 S HN 0.376 8.753 8.310 0.112 0.000 0.485 117 I N 4.057 124.337 120.570 -0.482 0.000 2.460 117 I HA 0.676 nan 4.170 nan 0.000 0.298 117 I C -1.726 173.966 176.117 -0.708 0.000 0.989 117 I CA -1.368 59.745 61.300 -0.312 0.000 1.173 117 I CB 2.562 40.580 38.000 0.030 0.000 1.338 117 I HN 0.238 8.186 8.210 -0.436 0.000 0.456 118 F N 5.378 125.320 119.950 -0.015 0.000 2.562 118 F HA 0.486 nan 4.527 nan 0.000 0.319 118 F C -2.476 173.178 175.800 -0.242 0.000 1.154 118 F CA -2.996 54.902 58.000 -0.170 0.000 0.931 118 F CB 2.314 41.205 39.000 -0.181 0.000 1.198 118 F HN 0.768 9.169 8.300 0.169 0.000 0.444 119 P HA 0.315 nan 4.420 nan 0.000 0.274 119 P C -2.385 174.775 177.300 -0.233 0.000 1.256 119 P CA -1.416 61.376 63.100 -0.514 0.000 0.795 119 P CB -0.615 30.586 31.700 -0.831 0.000 1.038 120 P HA 0.108 nan 4.420 nan 0.000 0.271 120 P C -0.951 176.235 177.300 -0.191 0.000 1.218 120 P CA -0.117 62.806 63.100 -0.296 0.000 0.780 120 P CB 0.534 31.907 31.700 -0.545 0.000 0.901 121 S N 3.178 118.790 115.700 -0.146 0.000 2.632 121 S HA 0.042 nan 4.470 nan 0.000 0.267 121 S C 1.448 175.999 174.600 -0.082 0.000 1.276 121 S CA -0.283 57.858 58.200 -0.097 0.000 0.998 121 S CB 1.946 65.098 63.200 -0.081 0.000 0.953 121 S HN 0.366 8.584 8.310 -0.153 0.000 0.547 122 S N 2.403 118.072 115.700 -0.052 0.000 2.383 122 S HA -0.277 nan 4.470 nan 0.000 0.227 122 S C 1.932 176.510 174.600 -0.036 0.000 1.026 122 S CA 3.967 62.147 58.200 -0.033 0.000 0.981 122 S CB -0.198 62.991 63.200 -0.018 0.000 0.818 122 S HN 0.528 8.810 8.310 -0.046 0.000 0.472 123 E N 0.903 121.078 120.200 -0.041 0.000 2.077 123 E HA -0.325 nan 4.350 nan 0.000 0.193 123 E C 1.995 178.567 176.600 -0.047 0.000 0.989 123 E CA 3.173 59.550 56.400 -0.038 0.000 0.800 123 E CB -0.414 29.263 29.700 -0.038 0.000 0.746 123 E HN 0.312 8.634 8.360 -0.043 0.013 0.452 124 Q N -0.483 119.278 119.800 -0.065 0.000 2.096 124 Q HA -0.206 nan 4.340 nan 0.000 0.197 124 Q C 2.551 178.506 176.000 -0.076 0.000 0.964 124 Q CA 2.770 58.526 55.803 -0.077 0.000 0.838 124 Q CB 0.150 28.823 28.738 -0.107 0.000 0.906 124 Q HN -0.748 7.478 8.270 -0.073 0.000 0.444 125 L N -1.446 119.728 121.223 -0.082 0.000 2.079 125 L HA -0.405 nan 4.340 nan 0.000 0.210 125 L C 2.800 179.654 176.870 -0.027 0.000 1.081 125 L CA 3.039 57.844 54.840 -0.059 0.000 0.752 125 L CB -0.313 41.721 42.059 -0.041 0.000 0.896 125 L HN -0.146 8.029 8.230 -0.091 0.000 0.433 126 T N 0.233 114.772 114.554 -0.025 0.000 2.720 126 T HA -0.257 nan 4.350 nan 0.000 0.268 126 T C 0.938 175.629 174.700 -0.016 0.000 1.037 126 T CA 3.703 65.794 62.100 -0.015 0.000 1.144 126 T CB -0.325 68.534 68.868 -0.016 0.000 0.864 126 T HN 0.012 8.224 8.240 -0.032 0.009 0.444 127 S N -1.764 113.921 115.700 -0.024 0.000 2.607 127 S HA -0.070 nan 4.470 nan 0.000 0.224 127 S C 0.945 175.532 174.600 -0.021 0.000 0.969 127 S CA -0.030 58.156 58.200 -0.023 0.000 0.927 127 S CB 0.091 63.275 63.200 -0.028 0.000 0.772 127 S HN -0.706 7.490 8.310 -0.032 0.095 0.533 128 G N 0.990 109.777 108.800 -0.020 0.000 2.175 128 G HA2 -0.330 nan 3.960 nan 0.000 0.244 128 G HA3 -0.330 nan 3.960 nan 0.000 0.244 128 G C -0.826 174.059 174.900 -0.025 0.000 0.982 128 G CA -0.184 44.907 45.100 -0.014 0.000 0.641 128 G HN -0.064 7.998 8.290 -0.022 0.215 0.527 129 G N 0.261 109.031 108.800 -0.049 0.000 2.521 129 G HA2 0.740 nan 3.960 nan 0.000 0.323 129 G HA3 0.740 nan 3.960 nan 0.000 0.323 129 G C -2.414 172.408 174.900 -0.131 0.000 1.211 129 G CA -1.677 43.379 45.100 -0.074 0.000 0.979 129 G HN -0.544 7.665 8.290 -0.052 0.049 0.490 130 A N -0.783 121.931 122.820 -0.177 0.000 2.604 130 A HA 0.253 nan 4.320 nan 0.000 0.285 130 A C -2.040 175.355 177.584 -0.315 0.000 1.095 130 A CA 0.246 52.082 52.037 -0.334 0.000 0.842 130 A CB 1.470 20.201 19.000 -0.449 0.000 1.385 130 A HN -0.059 8.008 8.150 -0.138 0.000 0.404 131 S N 3.329 118.851 115.700 -0.296 0.000 2.478 131 S HA 0.744 nan 4.470 nan 0.000 0.312 131 S C -0.704 173.747 174.600 -0.248 0.000 1.094 131 S CA -1.455 56.593 58.200 -0.254 0.000 1.081 131 S CB 1.530 64.619 63.200 -0.184 0.000 1.007 131 S HN 0.036 8.429 8.310 -0.286 -0.254 0.475 132 V N 5.998 125.756 119.914 -0.260 0.000 2.435 132 V HA 0.391 nan 4.120 nan 0.000 0.290 132 V C -1.486 174.577 176.094 -0.053 0.000 1.030 132 V CA -1.026 61.215 62.300 -0.099 0.000 0.881 132 V CB 1.408 33.234 31.823 0.006 0.000 0.983 132 V HN 0.623 8.604 8.190 -0.348 0.000 0.445 133 V N 5.232 125.232 119.914 0.143 0.000 2.864 133 V HA 0.775 nan 4.120 nan 0.000 0.314 133 V C -1.808 174.462 176.094 0.294 0.000 1.073 133 V CA -2.109 60.279 62.300 0.147 0.000 0.956 133 V CB 3.502 35.236 31.823 -0.150 0.000 1.023 133 V HN 0.644 8.940 8.190 0.176 0.000 0.435 134 c N 2.957 121.686 118.600 0.216 0.000 2.446 134 c HA 0.644 nan 4.570 nan 0.000 0.329 134 c C -1.428 172.711 174.090 0.083 0.000 1.166 134 c CA -0.697 55.697 56.329 0.108 0.000 1.341 134 c CB 1.894 44.401 42.510 -0.005 0.000 1.970 134 c HN 0.643 9.008 8.230 0.224 0.000 0.452 135 F N 4.765 124.856 119.950 0.235 0.000 2.408 135 F HA 0.694 nan 4.527 nan 0.000 0.344 135 F C -1.361 174.492 175.800 0.088 0.000 1.112 135 F CA -2.310 55.789 58.000 0.165 0.000 1.096 135 F CB 1.800 40.939 39.000 0.231 0.000 1.129 135 F HN 0.624 9.084 8.300 0.266 0.000 0.486 136 L N 4.104 125.486 121.223 0.265 0.000 2.384 136 L HA 0.305 nan 4.340 nan 0.000 0.261 136 L C -1.653 175.405 176.870 0.312 0.000 1.024 136 L CA -0.805 54.121 54.840 0.143 0.000 0.899 136 L CB -0.133 41.871 42.059 -0.091 0.000 1.243 136 L HN 0.978 9.385 8.230 0.295 0.000 0.449 137 N N 4.108 122.957 118.700 0.248 0.000 2.473 137 N HA 0.255 nan 4.740 nan 0.000 0.291 137 N C -0.937 174.694 175.510 0.202 0.000 1.083 137 N CA -0.444 52.723 53.050 0.194 0.000 0.951 137 N CB 1.536 40.074 38.487 0.084 0.000 1.164 137 N HN 0.840 9.246 8.380 0.201 0.094 0.480 138 N N -0.304 118.446 118.700 0.083 0.000 2.641 138 N HA -0.474 nan 4.740 nan 0.000 0.267 138 N C -1.097 174.493 175.510 0.133 0.000 1.087 138 N CA 1.561 54.629 53.050 0.031 0.000 0.731 138 N CB -1.593 36.916 38.487 0.036 0.000 0.886 138 N HN 0.138 8.526 8.380 0.014 0.000 0.547 139 F N -4.788 115.223 119.950 0.101 0.000 2.654 139 F HA 0.811 nan 4.527 nan 0.000 0.334 139 F C -2.562 173.437 175.800 0.331 0.000 1.078 139 F CA -2.559 55.504 58.000 0.105 0.000 0.986 139 F CB 3.040 41.933 39.000 -0.179 0.000 1.362 139 F HN 0.067 8.078 8.300 -0.481 0.000 0.498 140 Y N -1.540 119.076 120.300 0.527 0.000 2.465 140 Y HA 0.328 nan 4.550 nan 0.000 0.323 140 Y C -2.895 173.337 175.900 0.553 0.000 1.191 140 Y CA -1.177 57.220 58.100 0.496 0.000 1.082 140 Y CB 3.265 41.891 38.460 0.277 0.000 1.334 140 Y HN 0.323 9.051 8.280 0.747 0.000 0.449 141 P HA 0.026 nan 4.420 nan 0.000 0.274 141 P C -1.225 176.071 177.300 -0.008 0.000 1.260 141 P CA -0.560 62.106 63.100 -0.723 0.000 0.793 141 P CB 1.257 32.670 31.700 -0.478 0.000 1.048 142 K N -2.066 118.163 120.400 -0.285 0.000 2.074 142 K HA -0.382 nan 4.320 nan 0.000 0.209 142 K C 0.404 177.142 176.600 0.229 0.000 1.048 142 K CA 2.553 58.672 56.287 -0.281 0.000 0.926 142 K CB 0.131 32.078 32.500 -0.921 0.000 0.713 142 K HN 0.343 8.275 8.250 -0.529 0.000 0.444 143 D N -2.162 118.286 120.400 0.080 0.000 2.472 143 D HA -0.140 nan 4.640 nan 0.000 0.248 143 D C -0.989 175.488 176.300 0.295 0.000 1.174 143 D CA 1.622 55.703 54.000 0.136 0.000 0.883 143 D CB -0.153 40.651 40.800 0.006 0.000 1.149 143 D HN -0.249 8.091 8.370 -0.049 0.000 0.488 144 I N 2.608 123.379 120.570 0.336 0.000 3.093 144 I HA 0.314 nan 4.170 nan 0.000 0.308 144 I C -2.568 173.650 176.117 0.169 0.000 1.303 144 I CA -1.797 59.613 61.300 0.184 0.000 0.975 144 I CB 4.362 42.241 38.000 -0.203 0.000 1.286 144 I HN -0.312 8.156 8.210 0.430 0.000 0.459 145 N N 4.099 122.822 118.700 0.038 0.000 2.260 145 N HA 0.318 nan 4.740 nan 0.000 0.293 145 N C -2.492 172.980 175.510 -0.064 0.000 1.058 145 N CA -0.719 52.349 53.050 0.030 0.000 0.824 145 N CB 3.605 42.112 38.487 0.033 0.000 1.551 145 N HN 0.135 8.505 8.380 -0.016 0.000 0.475 146 V N 2.736 122.611 119.914 -0.065 0.000 2.487 146 V HA 0.348 nan 4.120 nan 0.000 0.298 146 V C -1.530 174.481 176.094 -0.138 0.000 1.028 146 V CA -1.297 60.905 62.300 -0.164 0.000 0.860 146 V CB 1.624 33.334 31.823 -0.188 0.000 0.991 146 V HN 0.296 8.486 8.190 0.001 0.000 0.427 147 K N 6.405 126.672 120.400 -0.222 0.000 2.323 147 K HA 0.456 nan 4.320 nan 0.000 0.259 147 K C -1.461 174.992 176.600 -0.246 0.000 0.947 147 K CA -1.474 54.735 56.287 -0.131 0.000 0.819 147 K CB 3.581 36.032 32.500 -0.082 0.000 1.109 147 K HN 0.669 8.643 8.250 -0.280 0.108 0.429 148 W N 6.015 127.308 121.300 -0.012 0.000 2.361 148 W HA 0.290 nan 4.660 nan 0.000 0.309 148 W C -1.123 175.374 176.519 -0.037 0.000 1.122 148 W CA -0.938 56.401 57.345 -0.010 0.000 1.208 148 W CB 1.677 31.145 29.460 0.013 0.000 1.246 148 W HN 0.707 9.034 8.180 0.246 0.000 0.490 149 K N 2.915 123.407 120.400 0.154 0.000 2.463 149 K HA 0.715 nan 4.320 nan 0.000 0.255 149 K C -1.306 175.258 176.600 -0.059 0.000 0.942 149 K CA -0.887 55.412 56.287 0.020 0.000 0.814 149 K CB 2.951 35.422 32.500 -0.049 0.000 1.122 149 K HN 1.001 9.338 8.250 0.145 0.000 0.425 150 I N 4.216 124.688 120.570 -0.164 0.000 2.312 150 I HA 0.094 nan 4.170 nan 0.000 0.290 150 I C -0.363 175.511 176.117 -0.406 0.000 1.008 150 I CA -0.367 60.676 61.300 -0.427 0.000 1.226 150 I CB 0.543 38.248 38.000 -0.492 0.000 1.371 150 I HN 0.866 9.002 8.210 -0.124 0.000 0.468 151 D N 9.687 129.849 120.400 -0.397 0.000 2.708 151 D HA -0.364 nan 4.640 nan 0.000 0.236 151 D C 0.165 176.374 176.300 -0.153 0.000 1.146 151 D CA 1.439 55.302 54.000 -0.230 0.000 0.662 151 D CB -1.867 38.856 40.800 -0.128 0.000 1.059 151 D HN 0.969 9.031 8.370 -0.513 0.000 0.428 152 G N -5.009 103.702 108.800 -0.147 0.000 2.267 152 G HA2 -0.478 nan 3.960 nan 0.000 0.257 152 G HA3 -0.478 nan 3.960 nan 0.000 0.257 152 G C -0.708 174.143 174.900 -0.082 0.000 0.998 152 G CA 0.103 45.144 45.100 -0.099 0.000 0.620 152 G HN 0.449 8.625 8.290 -0.176 0.008 0.529 153 S N 1.701 117.343 115.700 -0.096 0.000 2.489 153 S HA 0.202 nan 4.470 nan 0.000 0.291 153 S C -0.918 173.649 174.600 -0.054 0.000 1.151 153 S CA -1.165 56.994 58.200 -0.069 0.000 1.082 153 S CB 1.372 64.530 63.200 -0.069 0.000 1.019 153 S HN -0.442 7.614 8.310 -0.133 0.174 0.492 154 E N 5.519 125.706 120.200 -0.022 0.000 2.436 154 E HA -0.067 nan 4.350 nan 0.000 0.262 154 E C -1.112 175.502 176.600 0.024 0.000 1.063 154 E CA 0.993 57.402 56.400 0.014 0.000 0.944 154 E CB 0.699 30.411 29.700 0.020 0.000 0.950 154 E HN 0.427 8.774 8.360 -0.022 0.000 0.444 155 R N 4.142 124.688 120.500 0.076 0.000 2.483 155 R HA 0.312 nan 4.340 nan 0.000 0.303 155 R C -0.696 175.660 176.300 0.094 0.000 0.987 155 R CA -0.780 55.359 56.100 0.066 0.000 0.881 155 R CB 1.546 31.888 30.300 0.070 0.000 1.177 155 R HN 0.531 8.878 8.270 0.128 0.000 0.451 156 Q N 3.478 123.313 119.800 0.059 0.000 2.396 156 Q HA -0.026 nan 4.340 nan 0.000 0.220 156 Q C -0.265 175.761 176.000 0.043 0.000 0.900 156 Q CA 0.819 56.661 55.803 0.065 0.000 0.925 156 Q CB 0.729 29.498 28.738 0.052 0.000 1.065 156 Q HN 0.375 8.669 8.270 0.039 0.000 0.535 157 N N -0.467 118.245 118.700 0.020 0.000 2.524 157 N HA 0.008 nan 4.740 nan 0.000 0.283 157 N C 0.218 175.712 175.510 -0.027 0.000 1.142 157 N CA 0.954 54.006 53.050 0.004 0.000 0.984 157 N CB 0.522 39.012 38.487 0.005 0.000 1.155 157 N HN -0.429 7.962 8.380 0.019 0.000 0.467 158 G N -0.602 108.180 108.800 -0.030 0.000 2.204 158 G HA2 -0.414 nan 3.960 nan 0.000 0.244 158 G HA3 -0.414 nan 3.960 nan 0.000 0.244 158 G C -1.861 172.980 174.900 -0.099 0.000 1.062 158 G CA 0.220 45.282 45.100 -0.062 0.000 0.798 158 G HN 0.392 8.675 8.290 -0.012 0.000 0.496 159 V N -0.415 119.470 119.914 -0.049 0.000 2.495 159 V HA 0.626 nan 4.120 nan 0.000 0.298 159 V C -0.923 175.185 176.094 0.023 0.000 1.031 159 V CA -1.205 61.075 62.300 -0.033 0.000 0.871 159 V CB 1.495 33.344 31.823 0.044 0.000 0.988 159 V HN -0.305 7.876 8.190 -0.014 0.000 0.432 160 L N 8.453 129.691 121.223 0.026 0.000 2.372 160 L HA 0.478 nan 4.340 nan 0.000 0.274 160 L C -2.308 174.613 176.870 0.086 0.000 0.988 160 L CA -0.192 54.683 54.840 0.059 0.000 0.833 160 L CB 3.484 45.563 42.059 0.033 0.000 1.236 160 L HN 0.391 8.619 8.230 -0.004 0.000 0.410 161 N N 6.353 125.126 118.700 0.121 0.000 2.372 161 N HA 0.565 nan 4.740 nan 0.000 0.285 161 N C -1.664 173.938 175.510 0.153 0.000 1.008 161 N CA -0.637 52.456 53.050 0.071 0.000 0.880 161 N CB 1.851 40.369 38.487 0.052 0.000 1.239 161 N HN 0.240 8.713 8.380 0.155 0.000 0.484 162 S N 3.333 119.080 115.700 0.078 0.000 2.647 162 S HA 0.311 nan 4.470 nan 0.000 0.300 162 S C -1.419 173.294 174.600 0.189 0.000 1.129 162 S CA -1.337 56.992 58.200 0.216 0.000 1.029 162 S CB 1.618 64.916 63.200 0.163 0.000 1.007 162 S HN 0.533 8.834 8.310 -0.016 0.000 0.484 163 W N 4.630 126.010 121.300 0.133 0.000 2.449 163 W HA 0.373 nan 4.660 nan 0.000 0.331 163 W C 0.050 176.650 176.519 0.134 0.000 1.119 163 W CA -0.867 56.571 57.345 0.156 0.000 1.240 163 W CB 2.003 31.539 29.460 0.127 0.000 1.251 163 W HN 0.187 8.824 8.180 0.762 0.000 0.576 164 T N -0.242 114.517 114.554 0.342 0.000 2.847 164 T HA 0.139 nan 4.350 nan 0.000 0.279 164 T C -0.411 174.452 174.700 0.273 0.000 0.984 164 T CA -0.965 61.268 62.100 0.221 0.000 0.988 164 T CB 1.215 70.148 68.868 0.108 0.000 1.040 164 T HN 0.038 8.479 8.240 0.336 0.000 0.528 165 D N 0.320 120.819 120.400 0.166 0.000 2.357 165 D HA -0.044 nan 4.640 nan 0.000 0.242 165 D C -0.599 175.730 176.300 0.049 0.000 1.153 165 D CA 0.226 54.318 54.000 0.154 0.000 0.918 165 D CB 0.775 41.627 40.800 0.086 0.000 1.181 165 D HN 0.010 8.449 8.370 0.115 0.000 0.435 166 Q N 0.566 120.348 119.800 -0.030 0.000 2.263 166 Q HA -0.214 nan 4.340 nan 0.000 0.289 166 Q C -0.225 175.640 176.000 -0.224 0.000 1.061 166 Q CA 0.544 56.103 55.803 -0.406 0.000 0.927 166 Q CB 0.648 29.204 28.738 -0.304 0.000 1.154 166 Q HN 0.086 8.426 8.270 0.118 0.000 0.378 167 D N 6.566 126.807 120.400 -0.264 0.000 2.472 167 D HA -0.095 nan 4.640 nan 0.000 0.248 167 D C 1.163 177.402 176.300 -0.102 0.000 1.174 167 D CA 1.152 55.063 54.000 -0.148 0.000 0.883 167 D CB 1.491 42.204 40.800 -0.145 0.000 1.149 167 D HN -0.096 8.033 8.370 -0.402 0.000 0.488 168 S N 6.029 121.693 115.700 -0.061 0.000 2.465 168 S HA -0.229 nan 4.470 nan 0.000 0.241 168 S C 0.676 175.257 174.600 -0.031 0.000 1.000 168 S CA 2.320 60.500 58.200 -0.034 0.000 0.964 168 S CB 0.082 63.271 63.200 -0.017 0.000 0.763 168 S HN 0.318 8.596 8.310 -0.054 0.000 0.512 169 K N -0.727 119.647 120.400 -0.043 0.000 2.267 169 K HA 0.183 nan 4.320 nan 0.000 0.213 169 K C 1.511 178.082 176.600 -0.048 0.000 1.060 169 K CA 1.380 57.645 56.287 -0.037 0.000 0.935 169 K CB 0.978 33.459 32.500 -0.031 0.000 1.096 169 K HN -0.362 8.067 8.250 -0.054 -0.212 0.468 170 D N -2.528 117.835 120.400 -0.061 0.000 2.350 170 D HA 0.053 nan 4.640 nan 0.000 0.213 170 D C 0.258 176.499 176.300 -0.099 0.000 1.031 170 D CA -0.125 53.835 54.000 -0.068 0.000 0.861 170 D CB 0.158 40.926 40.800 -0.053 0.000 0.926 170 D HN -0.210 8.418 8.370 -0.063 -0.296 0.520 171 S N -2.993 112.633 115.700 -0.123 0.000 3.476 171 S HA -0.424 nan 4.470 nan 0.000 0.309 171 S C -0.350 174.122 174.600 -0.213 0.000 1.222 171 S CA 1.421 59.520 58.200 -0.170 0.000 0.922 171 S CB -1.153 61.959 63.200 -0.146 0.000 1.023 171 S HN -0.027 8.165 8.310 -0.110 0.052 0.591 172 T N -5.003 109.430 114.554 -0.202 0.000 2.849 172 T HA 0.570 nan 4.350 nan 0.000 0.276 172 T C -1.629 172.801 174.700 -0.449 0.000 0.971 172 T CA -1.387 60.610 62.100 -0.171 0.000 0.949 172 T CB 2.005 70.823 68.868 -0.083 0.000 1.093 172 T HN -0.408 8.024 8.240 -0.173 -0.296 0.545 173 Y N -2.033 118.048 120.300 -0.364 0.000 2.570 173 Y HA 0.656 nan 4.550 nan 0.000 0.345 173 Y C -1.171 174.195 175.900 -0.889 0.000 1.014 173 Y CA -1.735 56.044 58.100 -0.534 0.000 1.063 173 Y CB 4.269 42.401 38.460 -0.547 0.000 1.272 173 Y HN 0.667 8.634 8.280 -0.340 0.109 0.477 174 S N -1.014 114.547 115.700 -0.233 0.000 2.595 174 S HA 0.817 nan 4.470 nan 0.000 0.281 174 S C -2.306 172.392 174.600 0.165 0.000 1.117 174 S CA -0.905 57.298 58.200 0.005 0.000 0.873 174 S CB 3.556 66.756 63.200 0.001 0.000 1.108 174 S HN 0.196 8.511 8.310 0.008 0.000 0.477 175 M N 1.704 121.440 119.600 0.227 0.000 2.378 175 M HA 0.548 nan 4.480 nan 0.000 0.289 175 M C -2.938 173.392 176.300 0.050 0.000 1.136 175 M CA -0.733 54.523 55.300 -0.074 0.000 0.917 175 M CB 4.737 37.007 32.600 -0.550 0.000 1.669 175 M HN 0.607 8.998 8.290 0.345 0.106 0.461 176 S N 2.830 118.568 115.700 0.063 0.000 2.454 176 S HA 0.695 nan 4.470 nan 0.000 0.306 176 S C -1.910 172.742 174.600 0.087 0.000 1.100 176 S CA -1.541 56.798 58.200 0.231 0.000 1.087 176 S CB 1.642 65.044 63.200 0.337 0.000 1.019 176 S HN 0.571 8.870 8.310 -0.018 0.000 0.480 177 S N 6.256 122.031 115.700 0.125 0.000 2.605 177 S HA 0.609 nan 4.470 nan 0.000 0.308 177 S C -1.797 172.950 174.600 0.244 0.000 1.113 177 S CA -1.352 56.965 58.200 0.195 0.000 1.049 177 S CB 1.723 65.093 63.200 0.284 0.000 1.001 177 S HN 0.626 9.023 8.310 0.145 0.000 0.480 178 T N 8.396 123.002 114.554 0.087 0.000 2.792 178 T HA 0.561 nan 4.350 nan 0.000 0.280 178 T C -2.083 172.439 174.700 -0.297 0.000 0.990 178 T CA -0.526 61.524 62.100 -0.082 0.000 0.960 178 T CB 1.963 70.785 68.868 -0.077 0.000 0.939 178 T HN 0.717 9.002 8.240 0.075 0.000 0.439 179 L N 7.355 128.190 121.223 -0.647 0.000 2.276 179 L HA 0.618 nan 4.340 nan 0.000 0.286 179 L C -1.952 174.661 176.870 -0.428 0.000 1.024 179 L CA -1.299 53.089 54.840 -0.752 0.000 0.826 179 L CB 2.251 43.448 42.059 -1.436 0.000 1.211 179 L HN 0.816 8.631 8.230 -0.692 0.000 0.422 180 T N 10.331 124.728 114.554 -0.262 0.000 2.767 180 T HA 0.663 nan 4.350 nan 0.000 0.284 180 T C -0.925 173.702 174.700 -0.123 0.000 0.973 180 T CA 0.422 62.415 62.100 -0.180 0.000 0.996 180 T CB 0.383 69.175 68.868 -0.126 0.000 0.927 180 T HN 0.488 8.589 8.240 -0.231 0.000 0.456 181 L N 4.800 125.965 121.223 -0.098 0.000 2.250 181 L HA 0.608 nan 4.340 nan 0.000 0.252 181 L C -0.578 176.280 176.870 -0.019 0.000 1.054 181 L CA -2.101 52.725 54.840 -0.024 0.000 0.856 181 L CB 4.500 46.591 42.059 0.052 0.000 1.443 181 L HN 0.704 8.744 8.230 -0.133 0.110 0.427 182 T N -5.913 108.657 114.554 0.026 0.000 2.918 182 T HA 0.287 nan 4.350 nan 0.000 0.283 182 T C 0.966 175.702 174.700 0.060 0.000 1.001 182 T CA -1.508 60.606 62.100 0.023 0.000 1.041 182 T CB 1.697 70.584 68.868 0.033 0.000 1.028 182 T HN 0.216 8.487 8.240 0.051 0.000 0.511 183 K N 1.667 122.092 120.400 0.042 0.000 2.103 183 K HA -0.449 nan 4.320 nan 0.000 0.207 183 K C 1.327 178.016 176.600 0.149 0.000 1.048 183 K CA 4.085 60.428 56.287 0.093 0.000 0.930 183 K CB -0.116 32.414 32.500 0.051 0.000 0.716 183 K HN 0.447 8.608 8.250 0.014 0.097 0.444 184 D N -1.725 118.732 120.400 0.095 0.000 2.087 184 D HA -0.316 nan 4.640 nan 0.000 0.192 184 D C 1.753 178.115 176.300 0.105 0.000 0.993 184 D CA 3.185 57.233 54.000 0.080 0.000 0.828 184 D CB -0.524 40.307 40.800 0.052 0.000 0.968 184 D HN -0.020 8.383 8.370 0.068 0.007 0.448 185 E N -1.121 119.157 120.200 0.130 0.000 2.077 185 E HA -0.313 nan 4.350 nan 0.000 0.193 185 E C 2.587 179.359 176.600 0.286 0.000 0.989 185 E CA 2.548 59.056 56.400 0.179 0.000 0.800 185 E CB 0.207 30.010 29.700 0.172 0.000 0.746 185 E HN -0.705 7.721 8.360 0.111 0.000 0.452 186 Y N 1.146 121.537 120.300 0.152 0.000 2.114 186 Y HA -0.438 nan 4.550 nan 0.000 0.282 186 Y C 1.849 177.880 175.900 0.218 0.000 1.165 186 Y CA 3.217 61.429 58.100 0.187 0.000 1.148 186 Y CB 0.165 38.633 38.460 0.013 0.000 0.972 186 Y HN -0.037 8.438 8.280 0.325 0.000 0.504 187 E N -4.340 115.907 120.200 0.079 0.000 2.516 187 E HA -0.254 nan 4.350 nan 0.000 0.199 187 E C 1.450 177.997 176.600 -0.088 0.000 1.069 187 E CA 1.177 57.544 56.400 -0.055 0.000 0.876 187 E CB -0.742 28.982 29.700 0.041 0.000 0.843 187 E HN -0.154 8.338 8.360 0.220 0.000 0.530 188 R N -3.200 117.241 120.500 -0.099 0.000 2.310 188 R HA -0.056 nan 4.340 nan 0.000 0.202 188 R C 0.149 176.016 176.300 -0.722 0.000 0.933 188 R CA 0.322 56.217 56.100 -0.342 0.000 1.054 188 R CB 0.485 30.570 30.300 -0.359 0.000 0.985 188 R HN -0.410 7.655 8.270 0.021 0.217 0.489 189 H N -4.354 114.683 119.070 -0.056 0.000 2.977 189 H HA 0.265 nan 4.556 nan 0.000 0.350 189 H C -1.012 174.245 175.328 -0.118 0.000 1.238 189 H CA -0.645 55.331 56.048 -0.121 0.000 1.124 189 H CB 2.932 32.559 29.762 -0.226 0.000 1.866 189 H HN -0.586 7.585 8.280 -0.064 0.071 0.550 190 N N -0.426 118.248 118.700 -0.043 0.000 2.638 190 N HA 0.051 nan 4.740 nan 0.000 0.220 190 N C -0.103 175.340 175.510 -0.111 0.000 1.031 190 N CA 0.503 53.528 53.050 -0.042 0.000 1.062 190 N CB 1.858 40.321 38.487 -0.041 0.000 1.406 190 N HN -0.049 8.657 8.380 -0.052 -0.358 0.495 191 S N 1.047 116.601 115.700 -0.243 0.000 2.499 191 S HA 0.177 nan 4.470 nan 0.000 0.275 191 S C -1.424 172.814 174.600 -0.604 0.000 1.257 191 S CA 0.522 58.536 58.200 -0.310 0.000 1.050 191 S CB 0.452 63.529 63.200 -0.205 0.000 0.937 191 S HN -0.575 7.852 8.310 -0.206 -0.240 0.490 192 Y N 7.995 128.021 120.300 -0.457 0.000 2.331 192 Y HA 0.454 nan 4.550 nan 0.000 0.334 192 Y C -1.434 174.319 175.900 -0.245 0.000 0.960 192 Y CA -0.992 56.894 58.100 -0.357 0.000 1.130 192 Y CB 2.955 41.089 38.460 -0.544 0.000 1.164 192 Y HN 0.748 8.736 8.280 -0.487 0.000 0.458 193 T N 4.754 119.317 114.554 0.014 0.000 2.912 193 T HA 0.699 nan 4.350 nan 0.000 0.299 193 T C -2.409 172.166 174.700 -0.207 0.000 1.052 193 T CA -0.656 61.403 62.100 -0.068 0.000 0.996 193 T CB 3.143 71.946 68.868 -0.109 0.000 1.070 193 T HN 0.533 8.803 8.240 0.050 0.000 0.465 194 c N 3.619 121.960 118.600 -0.432 0.000 2.441 194 c HA 0.919 nan 4.570 nan 0.000 0.318 194 c C -1.873 171.950 174.090 -0.445 0.000 1.222 194 c CA -3.355 52.492 56.329 -0.804 0.000 1.474 194 c CB 2.161 43.872 42.510 -1.332 0.000 2.125 194 c HN 0.810 8.863 8.230 -0.296 0.000 0.479 195 E N 3.181 123.154 120.200 -0.379 0.000 2.158 195 E HA 0.593 nan 4.350 nan 0.000 0.271 195 E C -1.550 174.914 176.600 -0.227 0.000 0.911 195 E CA -1.701 54.558 56.400 -0.235 0.000 0.767 195 E CB 2.961 32.563 29.700 -0.163 0.000 1.120 195 E HN 0.669 8.659 8.360 -0.440 0.107 0.405 196 A N 5.769 128.477 122.820 -0.187 0.000 2.249 196 A HA 0.671 nan 4.320 nan 0.000 0.314 196 A C -1.591 175.927 177.584 -0.110 0.000 1.290 196 A CA -1.286 50.645 52.037 -0.176 0.000 0.893 196 A CB 1.083 19.965 19.000 -0.198 0.000 1.165 196 A HN 1.029 8.970 8.150 -0.166 0.110 0.530 197 T N 8.452 122.957 114.554 -0.081 0.000 2.771 197 T HA 0.454 nan 4.350 nan 0.000 0.281 197 T C -1.964 172.759 174.700 0.038 0.000 0.982 197 T CA 0.223 62.309 62.100 -0.024 0.000 0.978 197 T CB 0.868 69.722 68.868 -0.023 0.000 0.930 197 T HN 0.626 8.695 8.240 -0.096 0.113 0.447 198 H N 5.181 124.203 119.070 -0.080 0.000 3.008 198 H HA 0.312 nan 4.556 nan 0.000 0.354 198 H C -0.349 174.967 175.328 -0.020 0.000 1.252 198 H CA -1.013 54.995 56.048 -0.068 0.000 1.117 198 H CB 3.018 32.718 29.762 -0.103 0.000 1.857 198 H HN 0.198 8.524 8.280 0.077 0.000 0.547 199 K N 3.486 123.556 120.400 -0.549 0.000 2.113 199 K HA -0.243 nan 4.320 nan 0.000 0.208 199 K C 0.959 177.468 176.600 -0.152 0.000 1.047 199 K CA 2.757 58.844 56.287 -0.334 0.000 0.928 199 K CB 0.133 32.389 32.500 -0.407 0.000 0.716 199 K HN 0.729 8.340 8.250 -1.065 0.000 0.446 200 T N -5.234 109.271 114.554 -0.082 0.000 3.228 200 T HA -0.087 nan 4.350 nan 0.000 0.261 200 T C 0.024 174.760 174.700 0.060 0.000 1.171 200 T CA 0.610 62.754 62.100 0.073 0.000 1.056 200 T CB -0.922 68.080 68.868 0.223 0.000 0.938 200 T HN 0.261 8.375 8.240 -0.168 0.024 0.539 201 S N 0.376 116.093 115.700 0.028 0.000 2.611 201 S HA 0.146 nan 4.470 nan 0.000 0.270 201 S C -0.430 174.174 174.600 0.005 0.000 1.131 201 S CA -0.464 57.749 58.200 0.022 0.000 0.826 201 S CB 1.061 64.280 63.200 0.032 0.000 1.095 201 S HN -0.805 7.409 8.310 0.002 0.097 0.461 202 T N -1.935 112.621 114.554 0.002 0.000 3.010 202 T HA 0.195 nan 4.350 nan 0.000 0.252 202 T C 0.615 175.311 174.700 -0.007 0.000 1.047 202 T CA 0.320 62.417 62.100 -0.005 0.000 1.140 202 T CB 0.249 69.114 68.868 -0.004 0.000 0.885 202 T HN 0.069 8.312 8.240 0.005 0.000 0.464 203 S N 3.592 119.289 115.700 -0.006 0.000 2.475 203 S HA 0.492 nan 4.470 nan 0.000 0.281 203 S C -1.982 172.609 174.600 -0.016 0.000 1.198 203 S CA -2.038 56.154 58.200 -0.012 0.000 1.063 203 S CB 0.281 63.475 63.200 -0.011 0.000 0.972 203 S HN -0.420 7.889 8.310 -0.001 0.000 0.486 204 P HA 0.052 nan 4.420 nan 0.000 0.269 204 P C -1.330 175.941 177.300 -0.048 0.000 1.209 204 P CA -0.416 62.660 63.100 -0.041 0.000 0.776 204 P CB 0.658 32.323 31.700 -0.059 0.000 0.876 205 I N 2.798 123.335 120.570 -0.056 0.000 2.452 205 I HA -0.068 nan 4.170 nan 0.000 0.287 205 I C -0.939 175.126 176.117 -0.087 0.000 1.079 205 I CA 0.383 61.648 61.300 -0.058 0.000 1.387 205 I CB 0.239 38.205 38.000 -0.057 0.000 1.404 205 I HN 0.100 8.275 8.210 -0.058 0.000 0.522 206 V N 8.281 128.148 119.914 -0.078 0.000 2.495 206 V HA 0.515 nan 4.120 nan 0.000 0.298 206 V C -0.765 175.278 176.094 -0.085 0.000 1.031 206 V CA -1.286 60.956 62.300 -0.097 0.000 0.871 206 V CB 1.471 33.245 31.823 -0.082 0.000 0.988 206 V HN 0.303 8.458 8.190 -0.059 0.000 0.432 207 K N 6.410 126.746 120.400 -0.106 0.000 2.375 207 K HA 0.578 nan 4.320 nan 0.000 0.249 207 K C -2.016 174.554 176.600 -0.050 0.000 0.942 207 K CA -2.400 53.844 56.287 -0.072 0.000 0.806 207 K CB 4.181 36.629 32.500 -0.086 0.000 1.227 207 K HN 0.621 8.782 8.250 -0.149 0.000 0.430 208 S N -0.879 114.831 115.700 0.016 0.000 2.615 208 S HA 0.766 nan 4.470 nan 0.000 0.268 208 S C -1.584 173.110 174.600 0.157 0.000 1.146 208 S CA -0.443 57.781 58.200 0.040 0.000 0.818 208 S CB 3.047 66.216 63.200 -0.051 0.000 1.111 208 S HN 0.163 8.490 8.310 0.027 0.000 0.465 209 F N -5.203 114.799 119.950 0.087 0.000 2.631 209 F HA 0.323 nan 4.527 nan 0.000 0.308 209 F C -2.626 173.256 175.800 0.136 0.000 1.097 209 F CA -1.262 56.791 58.000 0.088 0.000 0.952 209 F CB 2.407 41.457 39.000 0.083 0.000 1.307 209 F HN 0.424 8.531 8.300 -0.322 0.000 0.450 210 N N 1.566 120.382 118.700 0.193 0.000 2.421 210 N HA 0.251 nan 4.740 nan 0.000 0.285 210 N C -0.433 175.232 175.510 0.258 0.000 1.027 210 N CA -0.352 52.761 53.050 0.105 0.000 0.918 210 N CB 1.506 40.034 38.487 0.069 0.000 1.152 210 N HN 0.228 8.781 8.380 0.288 0.000 0.485 211 R N 2.227 122.854 120.500 0.211 0.000 2.193 211 R HA -0.290 nan 4.340 nan 0.000 0.229 211 R C 0.624 177.009 176.300 0.141 0.000 1.110 211 R CA 2.498 58.735 56.100 0.230 0.000 0.988 211 R CB 0.329 30.655 30.300 0.044 0.000 0.871 211 R HN 0.668 8.892 8.270 0.123 0.120 0.458 212 N N -0.231 118.528 118.700 0.098 0.000 3.228 212 N HA 0.110 nan 4.740 nan 0.000 0.289 212 N C -0.957 174.598 175.510 0.075 0.000 1.419 212 N CA 0.384 53.476 53.050 0.070 0.000 1.088 212 N CB -0.850 37.658 38.487 0.035 0.000 1.357 212 N HN 0.126 8.986 8.380 0.081 -0.432 0.504 213 E N -1.637 118.619 120.200 0.094 0.000 2.641 213 E HA 0.185 nan 4.350 nan 0.000 0.224 213 E C -1.063 175.576 176.600 0.065 0.000 0.951 213 E CA 0.060 56.509 56.400 0.082 0.000 1.102 213 E CB 0.813 30.581 29.700 0.113 0.000 1.091 213 E HN 0.018 8.404 8.360 0.114 0.042 0.507 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.048 59.018 0.051 0.000 1.963 214 C CB 0.000 27.771 27.740 0.052 0.000 2.134 214 C HN 0.000 8.212 8.230 0.073 0.061 0.568