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 1u18_1_A DATA FIRST_RESID 2 DATA SEQUENCE KcTKNALAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYCY DPKTQDTFYD VSELQEESPG KYTANFKKVE KNGNVKVDVT DATA SEQUENCE SGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDTNAGDKVK DATA SEQUENCE GAVTAASLKF SDFISTKDNK cEYDNVSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.639 176.600 0.065 0.000 0.988 2 K CA 0.000 56.311 56.287 0.040 0.000 0.838 2 K CB 0.000 32.526 32.500 0.043 0.000 1.064 3 c N 1.336 119.995 118.600 0.099 0.000 2.657 3 c HA 0.444 5.014 4.570 0.000 0.000 0.404 3 c C 1.158 175.321 174.090 0.121 0.000 1.291 3 c CA -0.477 55.934 56.329 0.137 0.000 2.218 3 c CB 0.880 43.510 42.510 0.200 0.000 2.687 3 c HN 0.759 nan 8.230 nan 0.000 0.634 4 T N 1.259 115.875 114.554 0.104 0.000 2.910 4 T HA 0.166 4.516 4.350 0.000 0.000 0.293 4 T C 0.815 175.513 174.700 -0.003 0.000 1.015 4 T CA -0.097 62.022 62.100 0.033 0.000 1.094 4 T CB 0.243 69.110 68.868 -0.001 0.000 0.968 4 T HN 0.670 nan 8.240 nan 0.000 0.521 5 K N 3.151 123.549 120.400 -0.003 0.000 2.387 5 K HA 0.184 4.504 4.320 0.000 0.000 0.203 5 K C 0.453 177.030 176.600 -0.039 0.000 1.030 5 K CA -0.112 56.171 56.287 -0.006 0.000 1.099 5 K CB 0.352 32.866 32.500 0.023 0.000 0.863 5 K HN 0.451 nan 8.250 nan 0.000 0.529 6 N N 1.418 120.086 118.700 -0.053 0.000 2.313 6 N HA 0.043 4.784 4.740 0.000 0.000 0.207 6 N C -0.012 175.468 175.510 -0.050 0.000 1.141 6 N CA 0.011 53.038 53.050 -0.039 0.000 0.830 6 N CB 0.382 38.860 38.487 -0.016 0.000 1.008 6 N HN 0.091 nan 8.380 nan 0.000 0.481 7 A N 0.704 123.461 122.820 -0.106 0.000 2.450 7 A HA 0.336 4.656 4.320 0.000 0.000 0.255 7 A C 0.235 177.810 177.584 -0.017 0.000 1.096 7 A CA -0.216 51.781 52.037 -0.067 0.000 0.778 7 A CB 0.131 19.040 19.000 -0.152 0.000 1.031 7 A HN 0.273 nan 8.150 nan 0.000 0.494 8 L N 2.458 123.688 121.223 0.013 0.000 2.292 8 L HA 0.495 4.835 4.340 0.000 0.000 0.284 8 L C 0.941 177.815 176.870 0.007 0.000 1.065 8 L CA -0.420 54.425 54.840 0.008 0.000 0.806 8 L CB 1.382 43.453 42.059 0.020 0.000 1.175 8 L HN 0.834 nan 8.230 nan 0.000 0.431 9 A N 3.379 126.184 122.820 -0.025 0.000 2.425 9 A HA 0.136 4.456 4.320 0.000 0.000 0.242 9 A C 0.068 177.638 177.584 -0.024 0.000 1.077 9 A CA -0.197 51.797 52.037 -0.073 0.000 0.781 9 A CB 0.316 19.254 19.000 -0.103 0.000 1.020 9 A HN 0.778 nan 8.150 nan 0.000 0.494 10 Q N 0.580 120.357 119.800 -0.038 0.000 2.300 10 Q HA 0.117 4.457 4.340 0.000 0.000 0.280 10 Q C 0.188 176.253 176.000 0.108 0.000 1.033 10 Q CA 0.418 56.259 55.803 0.063 0.000 0.903 10 Q CB 0.364 29.156 28.738 0.091 0.000 1.195 10 Q HN 0.747 nan 8.270 nan 0.000 0.386 11 T N 2.850 117.466 114.554 0.104 0.000 2.799 11 T HA 0.370 4.720 4.350 0.000 0.000 0.296 11 T C 0.779 175.548 174.700 0.115 0.000 0.947 11 T CA 0.928 63.087 62.100 0.098 0.000 1.141 11 T CB -0.192 68.721 68.868 0.075 0.000 0.891 11 T HN 0.956 nan 8.240 nan 0.000 0.533 12 G N 4.364 113.236 108.800 0.119 0.000 2.149 12 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 12 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 12 G C -0.031 174.947 174.900 0.128 0.000 1.018 12 G CA -0.094 45.067 45.100 0.103 0.000 0.728 12 G HN 0.904 nan 8.290 nan 0.000 0.508 13 F N 1.699 121.666 119.950 0.029 0.000 2.612 13 F HA 0.253 4.780 4.527 0.000 0.000 0.389 13 F C 0.645 176.482 175.800 0.061 0.000 1.055 13 F CA -0.250 57.766 58.000 0.026 0.000 1.232 13 F CB 0.280 39.300 39.000 0.034 0.000 1.044 13 F HN 0.244 nan 8.300 nan 0.000 0.560 14 N N 6.038 124.393 118.700 -0.575 0.000 2.645 14 N HA 0.097 4.837 4.740 0.000 0.000 0.233 14 N C 1.084 176.152 175.510 -0.736 0.000 1.058 14 N CA -0.389 52.382 53.050 -0.464 0.000 0.942 14 N CB 0.430 38.798 38.487 -0.199 0.000 1.210 14 N HN 0.815 nan 8.380 nan 0.000 0.512 15 K N 2.431 122.440 120.400 -0.652 0.000 2.148 15 K HA -0.135 4.185 4.320 0.000 0.000 0.204 15 K C 0.247 176.934 176.600 0.147 0.000 1.050 15 K CA 1.341 57.477 56.287 -0.251 0.000 0.942 15 K CB 0.158 32.807 32.500 0.248 0.000 0.724 15 K HN 0.361 nan 8.250 nan 0.000 0.446 16 D N 1.043 121.478 120.400 0.058 0.000 2.144 16 D HA -0.082 4.559 4.640 0.000 0.000 0.200 16 D C 1.767 178.113 176.300 0.076 0.000 0.978 16 D CA 0.956 55.015 54.000 0.098 0.000 0.833 16 D CB 0.108 40.934 40.800 0.044 0.000 0.961 16 D HN 0.169 nan 8.370 nan 0.000 0.470 17 K N -0.276 120.137 120.400 0.021 0.000 2.057 17 K HA -0.131 4.189 4.320 0.000 0.000 0.206 17 K C 2.115 178.767 176.600 0.086 0.000 1.050 17 K CA 0.624 56.928 56.287 0.028 0.000 0.935 17 K CB -0.501 32.010 32.500 0.018 0.000 0.715 17 K HN 0.294 nan 8.250 nan 0.000 0.439 18 Y N 0.496 120.792 120.300 -0.006 0.000 2.133 18 Y HA -0.120 4.430 4.550 0.000 0.000 0.287 18 Y C 0.803 176.681 175.900 -0.036 0.000 1.134 18 Y CA 1.258 59.390 58.100 0.053 0.000 1.133 18 Y CB -0.080 38.320 38.460 -0.099 0.000 0.987 18 Y HN -0.156 nan 8.280 nan 0.000 0.502 19 F N 2.084 122.186 119.950 0.253 0.000 2.669 19 F HA 0.163 4.691 4.527 0.000 0.000 0.353 19 F C 0.833 176.651 175.800 0.029 0.000 1.192 19 F CA -0.465 57.611 58.000 0.127 0.000 1.317 19 F CB -0.740 38.370 39.000 0.182 0.000 1.652 19 F HN 0.234 nan 8.300 nan 0.000 0.608 20 N N -0.119 118.620 118.700 0.064 0.000 2.230 20 N HA 0.156 4.896 4.740 0.000 0.000 0.202 20 N C 1.496 176.984 175.510 -0.038 0.000 1.119 20 N CA 0.583 53.633 53.050 -0.000 0.000 0.851 20 N CB 0.395 38.836 38.487 -0.076 0.000 0.990 20 N HN 0.467 nan 8.380 nan 0.000 0.497 21 G N -0.397 108.389 108.800 -0.022 0.000 2.199 21 G HA2 -0.243 3.718 3.960 0.000 0.000 0.254 21 G HA3 -0.243 3.718 3.960 0.000 0.000 0.254 21 G C -0.512 174.318 174.900 -0.115 0.000 0.982 21 G CA 0.366 45.442 45.100 -0.039 0.000 0.632 21 G HN 0.471 nan 8.290 nan 0.000 0.529 22 D N -0.290 119.981 120.400 -0.215 0.000 2.387 22 D HA 0.552 5.192 4.640 0.000 0.000 0.255 22 D C 0.766 176.815 176.300 -0.418 0.000 1.081 22 D CA -0.395 53.425 54.000 -0.300 0.000 0.994 22 D CB 1.690 42.278 40.800 -0.355 0.000 1.127 22 D HN 0.097 nan 8.370 nan 0.000 0.513 23 V N 1.011 120.660 119.914 -0.441 0.000 2.614 23 V HA 0.080 4.200 4.120 0.000 0.000 0.291 23 V C -0.359 175.340 176.094 -0.657 0.000 1.049 23 V CA -0.093 61.897 62.300 -0.517 0.000 1.038 23 V CB 0.396 31.856 31.823 -0.605 0.000 0.980 23 V HN 0.389 nan 8.190 nan 0.000 0.481 24 W N 3.601 124.634 121.300 -0.444 0.000 2.529 24 W HA 0.582 5.242 4.660 0.000 0.000 0.321 24 W C -0.693 175.597 176.519 -0.382 0.000 1.047 24 W CA -0.584 56.554 57.345 -0.345 0.000 1.216 24 W CB 1.258 30.567 29.460 -0.252 0.000 1.357 24 W HN 0.468 nan 8.180 nan 0.000 0.489 25 Y N 1.979 122.368 120.300 0.148 0.000 2.323 25 Y HA 0.407 4.957 4.550 0.000 0.000 0.331 25 Y C 0.368 176.344 175.900 0.126 0.000 1.092 25 Y CA -1.096 57.021 58.100 0.028 0.000 1.150 25 Y CB 0.770 39.148 38.460 -0.137 0.000 1.200 25 Y HN -0.036 nan 8.280 nan 0.000 0.472 26 V N 3.281 123.373 119.914 0.297 0.000 2.405 26 V HA 0.029 4.149 4.120 0.000 0.000 0.264 26 V C 0.874 177.145 176.094 0.296 0.000 1.048 26 V CA 0.406 62.859 62.300 0.256 0.000 0.966 26 V CB 0.420 32.354 31.823 0.185 0.000 1.015 26 V HN 1.088 nan 8.190 nan 0.000 0.477 27 T N 0.618 115.340 114.554 0.281 0.000 3.031 27 T HA 0.155 4.505 4.350 0.000 0.000 0.254 27 T C 0.195 175.069 174.700 0.291 0.000 1.060 27 T CA 0.241 62.496 62.100 0.258 0.000 1.135 27 T CB 0.130 69.124 68.868 0.210 0.000 0.896 27 T HN 0.630 nan 8.240 nan 0.000 0.472 28 D N 0.037 120.647 120.400 0.350 0.000 2.837 28 D HA 0.553 5.194 4.640 0.000 0.000 0.220 28 D C -1.546 175.088 176.300 0.556 0.000 1.236 28 D CA -0.818 53.404 54.000 0.370 0.000 0.838 28 D CB 1.529 42.517 40.800 0.313 0.000 1.647 28 D HN 0.507 nan 8.370 nan 0.000 0.486 29 Y N -0.195 120.291 120.300 0.309 0.000 2.571 29 Y HA 0.770 5.320 4.550 0.000 0.000 0.341 29 Y C -2.124 173.624 175.900 -0.252 0.000 1.076 29 Y CA -1.554 56.627 58.100 0.136 0.000 1.029 29 Y CB 1.171 39.668 38.460 0.062 0.000 1.308 29 Y HN 0.360 nan 8.280 nan 0.000 0.461 30 L N 3.619 124.604 121.223 -0.396 0.000 2.415 30 L HA 0.499 4.839 4.340 0.000 0.000 0.268 30 L C -1.545 175.262 176.870 -0.105 0.000 0.984 30 L CA -0.415 54.087 54.840 -0.563 0.000 0.853 30 L CB 1.120 42.483 42.059 -1.160 0.000 1.215 30 L HN 0.826 nan 8.230 nan 0.000 0.419 31 D N 4.212 124.603 120.400 -0.015 0.000 2.359 31 D HA 0.186 4.826 4.640 0.000 0.000 0.230 31 D C 0.592 176.884 176.300 -0.013 0.000 1.118 31 D CA -0.321 53.697 54.000 0.031 0.000 0.844 31 D CB 1.405 42.261 40.800 0.094 0.000 1.059 31 D HN 0.455 nan 8.370 nan 0.000 0.493 32 L N 3.254 124.479 121.223 0.003 0.000 2.554 32 L HA 0.184 4.524 4.340 0.000 0.000 0.226 32 L C 0.858 177.726 176.870 -0.005 0.000 1.137 32 L CA 0.761 55.607 54.840 0.010 0.000 0.863 32 L CB -0.515 41.578 42.059 0.057 0.000 0.985 32 L HN 0.580 nan 8.230 nan 0.000 0.451 33 E N 0.182 120.373 120.200 -0.016 0.000 3.352 33 E HA 0.243 4.593 4.350 0.000 0.000 0.254 33 E C -2.443 174.136 176.600 -0.034 0.000 1.229 33 E CA -1.617 54.768 56.400 -0.025 0.000 0.949 33 E CB 0.981 30.664 29.700 -0.027 0.000 1.373 33 E HN 0.017 nan 8.360 nan 0.000 0.392 34 P HA 0.015 nan 4.420 nan 0.000 0.269 34 P C -0.307 176.962 177.300 -0.052 0.000 1.209 34 P CA -0.211 62.864 63.100 -0.041 0.000 0.776 34 P CB 0.600 32.278 31.700 -0.037 0.000 0.876 35 D N 1.608 121.967 120.400 -0.069 0.000 2.423 35 D HA -0.072 4.568 4.640 0.000 0.000 0.238 35 D C 0.607 176.870 176.300 -0.062 0.000 1.142 35 D CA 0.230 54.186 54.000 -0.072 0.000 0.884 35 D CB 0.621 41.361 40.800 -0.100 0.000 1.199 35 D HN 0.263 nan 8.370 nan 0.000 0.438 36 D N 1.463 121.833 120.400 -0.051 0.000 2.218 36 D HA -0.074 4.566 4.640 0.000 0.000 0.204 36 D C 0.339 176.612 176.300 -0.045 0.000 0.976 36 D CA 0.653 54.628 54.000 -0.043 0.000 0.853 36 D CB 0.192 40.971 40.800 -0.035 0.000 0.939 36 D HN 0.129 nan 8.370 nan 0.000 0.481 37 V N 2.359 122.241 119.914 -0.054 0.000 2.461 37 V HA 0.152 4.272 4.120 0.000 0.000 0.275 37 V C -2.077 173.974 176.094 -0.073 0.000 1.047 37 V CA -1.555 60.712 62.300 -0.054 0.000 0.955 37 V CB 1.140 32.933 31.823 -0.050 0.000 0.988 37 V HN -0.072 nan 8.190 nan 0.000 0.471 38 P HA 0.154 nan 4.420 nan 0.000 0.261 38 P C -0.696 176.544 177.300 -0.100 0.000 1.203 38 P CA 0.284 63.344 63.100 -0.067 0.000 0.767 38 P CB 0.086 31.763 31.700 -0.038 0.000 0.785 39 K N 3.482 123.776 120.400 -0.176 0.000 2.705 39 K HA 0.276 4.596 4.320 0.000 0.000 0.238 39 K C -0.216 176.186 176.600 -0.330 0.000 0.996 39 K CA -0.453 55.611 56.287 -0.371 0.000 1.007 39 K CB 1.740 33.777 32.500 -0.771 0.000 1.206 39 K HN 0.200 nan 8.250 nan 0.000 0.488 40 R N 3.378 123.820 120.500 -0.097 0.000 3.171 40 R HA 0.217 4.557 4.340 0.000 0.000 0.241 40 R C -0.399 176.010 176.300 0.182 0.000 1.421 40 R CA -0.216 55.915 56.100 0.053 0.000 1.444 40 R CB 0.142 30.487 30.300 0.076 0.000 1.247 40 R HN 0.542 nan 8.270 nan 0.000 0.636 41 Y N -0.185 120.090 120.300 -0.043 0.000 2.289 41 Y HA 0.189 4.739 4.550 0.000 0.000 0.332 41 Y C 0.908 176.748 175.900 -0.100 0.000 1.324 41 Y CA -0.981 57.044 58.100 -0.124 0.000 1.478 41 Y CB 1.167 39.516 38.460 -0.186 0.000 1.378 41 Y HN 0.258 nan 8.280 nan 0.000 0.558 42 c N 1.084 119.714 118.600 0.049 0.000 2.561 42 c HA 0.898 5.469 4.570 0.000 0.000 0.319 42 c C -0.231 173.847 174.090 -0.021 0.000 1.198 42 c CA -0.618 55.748 56.329 0.061 0.000 1.665 42 c CB 0.795 43.337 42.510 0.054 0.000 2.258 42 c HN 0.812 nan 8.230 nan 0.000 0.493 43 A N 1.200 124.103 122.820 0.138 0.000 2.572 43 A HA 1.009 5.329 4.320 0.000 0.000 0.295 43 A C -1.028 176.754 177.584 0.329 0.000 1.072 43 A CA -0.031 52.070 52.037 0.107 0.000 0.691 43 A CB 1.351 20.300 19.000 -0.086 0.000 1.291 43 A HN 1.809 nan 8.150 nan 0.000 0.404 44 A N 0.174 123.169 122.820 0.292 0.000 2.594 44 A HA 0.928 5.248 4.320 0.000 0.000 0.291 44 A C -1.406 176.223 177.584 0.074 0.000 1.105 44 A CA -0.203 51.934 52.037 0.167 0.000 0.694 44 A CB 1.218 20.282 19.000 0.106 0.000 1.291 44 A HN 2.348 nan 8.150 nan 0.000 0.410 45 L N -2.792 118.433 121.223 0.003 0.000 2.540 45 L HA 1.043 5.384 4.340 0.000 0.000 0.256 45 L C -0.481 176.383 176.870 -0.009 0.000 1.001 45 L CA -0.612 54.237 54.840 0.015 0.000 0.843 45 L CB 1.563 43.624 42.059 0.003 0.000 1.436 45 L HN 1.644 nan 8.230 nan 0.000 0.410 46 A N 0.821 123.650 122.820 0.015 0.000 2.449 46 A HA 1.058 5.378 4.320 0.000 0.000 0.302 46 A C -0.868 176.761 177.584 0.076 0.000 1.048 46 A CA -0.021 52.010 52.037 -0.010 0.000 0.708 46 A CB 1.733 20.704 19.000 -0.048 0.000 1.274 46 A HN 1.917 nan 8.150 nan 0.000 0.410 47 A N 0.750 123.630 122.820 0.099 0.000 2.517 47 A HA 0.953 5.273 4.320 0.000 0.000 0.297 47 A C -0.153 177.609 177.584 0.296 0.000 1.050 47 A CA 0.129 52.322 52.037 0.261 0.000 0.694 47 A CB 1.340 20.645 19.000 0.507 0.000 1.277 47 A HN 2.614 nan 8.150 nan 0.000 0.400 48 G N -0.426 108.513 108.800 0.232 0.000 2.342 48 G HA2 0.624 4.584 3.960 0.000 0.000 0.297 48 G HA3 0.624 4.584 3.960 0.000 0.000 0.297 48 G C -0.382 174.562 174.900 0.073 0.000 1.313 48 G CA 0.308 45.510 45.100 0.169 0.000 0.830 48 G HN 1.654 nan 8.290 nan 0.000 0.506 49 T N -1.490 113.094 114.554 0.050 0.000 2.897 49 T HA 0.710 5.060 4.350 0.000 0.000 0.294 49 T C 0.099 174.813 174.700 0.023 0.000 1.004 49 T CA 0.801 62.914 62.100 0.023 0.000 1.106 49 T CB 1.083 69.961 68.868 0.016 0.000 0.949 49 T HN 2.121 nan 8.240 nan 0.000 0.520 50 A N 2.984 125.815 122.820 0.018 0.000 2.442 50 A HA 0.615 4.935 4.320 0.000 0.000 0.284 50 A C 0.485 178.077 177.584 0.014 0.000 1.058 50 A CA -0.536 51.511 52.037 0.017 0.000 0.738 50 A CB 0.806 19.819 19.000 0.022 0.000 1.242 50 A HN 1.538 nan 8.150 nan 0.000 0.421 51 S N 1.240 116.946 115.700 0.010 0.000 3.550 51 S HA -0.082 4.388 4.470 0.000 0.000 0.372 51 S C 1.519 176.124 174.600 0.008 0.000 0.966 51 S CA 1.856 60.061 58.200 0.008 0.000 1.229 51 S CB -1.441 61.764 63.200 0.009 0.000 0.917 51 S HN 2.805 nan 8.310 nan 0.000 0.496 52 G N -0.188 108.616 108.800 0.008 0.000 2.168 52 G HA2 -0.333 3.628 3.960 0.000 0.000 0.263 52 G HA3 -0.333 3.628 3.960 0.000 0.000 0.263 52 G C -0.109 174.794 174.900 0.005 0.000 0.977 52 G CA 1.008 46.112 45.100 0.006 0.000 0.659 52 G HN 0.694 nan 8.290 nan 0.000 0.533 53 K N -0.524 119.879 120.400 0.006 0.000 2.267 53 K HA 0.659 4.979 4.320 0.000 0.000 0.246 53 K C -0.111 176.486 176.600 -0.006 0.000 0.954 53 K CA -1.013 55.276 56.287 0.003 0.000 0.824 53 K CB 2.160 34.666 32.500 0.010 0.000 1.167 53 K HN 0.070 nan 8.250 nan 0.000 0.431 54 L N 3.322 124.529 121.223 -0.026 0.000 2.313 54 L HA 0.210 4.550 4.340 0.000 0.000 0.282 54 L C -0.611 176.242 176.870 -0.027 0.000 1.092 54 L CA 0.146 54.942 54.840 -0.073 0.000 0.831 54 L CB 0.233 42.191 42.059 -0.169 0.000 1.159 54 L HN 0.455 nan 8.230 nan 0.000 0.442 55 K N 4.471 124.879 120.400 0.014 0.000 2.385 55 K HA 0.478 4.798 4.320 0.000 0.000 0.248 55 K C -1.355 175.326 176.600 0.136 0.000 0.955 55 K CA -0.690 55.642 56.287 0.075 0.000 0.816 55 K CB 2.690 35.232 32.500 0.070 0.000 1.250 55 K HN 0.501 nan 8.250 nan 0.000 0.434 56 E N 0.719 121.025 120.200 0.176 0.000 2.274 56 E HA 0.541 4.892 4.350 0.000 0.000 0.269 56 E C -1.717 175.009 176.600 0.211 0.000 0.891 56 E CA -0.579 55.957 56.400 0.227 0.000 0.784 56 E CB 1.694 31.587 29.700 0.321 0.000 1.225 56 E HN 0.674 nan 8.360 nan 0.000 0.412 57 A N 4.834 127.758 122.820 0.172 0.000 2.340 57 A HA 0.759 5.079 4.320 0.000 0.000 0.331 57 A C -1.106 176.572 177.584 0.156 0.000 1.140 57 A CA -0.651 51.490 52.037 0.174 0.000 0.801 57 A CB 0.767 19.855 19.000 0.147 0.000 1.234 57 A HN 0.635 nan 8.150 nan 0.000 0.469 58 L N 1.107 122.428 121.223 0.164 0.000 2.342 58 L HA 0.554 4.894 4.340 0.000 0.000 0.271 58 L C -1.071 175.856 176.870 0.096 0.000 1.008 58 L CA -0.727 54.162 54.840 0.082 0.000 0.818 58 L CB 1.943 43.995 42.059 -0.012 0.000 1.296 58 L HN 0.819 nan 8.230 nan 0.000 0.427 59 Y N 2.092 122.295 120.300 -0.161 0.000 2.391 59 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 59 Y C -1.020 174.590 175.900 -0.483 0.000 0.965 59 Y CA -0.885 57.008 58.100 -0.345 0.000 1.067 59 Y CB 1.816 40.167 38.460 -0.181 0.000 1.199 59 Y HN 0.667 nan 8.280 nan 0.000 0.450 60 C N 7.317 125.800 119.300 -1.362 0.000 2.547 60 C HA 0.666 5.126 4.460 0.000 0.000 0.313 60 C C -2.009 172.124 174.990 -1.428 0.000 1.191 60 C CA -0.604 57.581 59.018 -1.388 0.000 1.474 60 C CB 0.166 26.746 27.740 -1.933 0.000 2.081 60 C HN 0.844 nan 8.230 nan 0.000 0.476 61 Y N 3.791 123.432 120.300 -1.098 0.000 2.376 61 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 61 Y C -0.607 174.956 175.900 -0.562 0.000 0.965 61 Y CA -0.340 57.299 58.100 -0.769 0.000 1.078 61 Y CB 1.214 39.348 38.460 -0.544 0.000 1.193 61 Y HN 0.769 nan 8.280 nan 0.000 0.452 62 D N 7.747 127.482 120.400 -1.109 0.000 2.427 62 D HA 0.384 5.024 4.640 0.000 0.000 0.226 62 D C -2.250 173.517 176.300 -0.887 0.000 1.076 62 D CA -2.674 50.840 54.000 -0.809 0.000 0.849 62 D CB 2.096 42.515 40.800 -0.634 0.000 1.052 62 D HN 0.300 nan 8.370 nan 0.000 0.515 63 P HA -0.112 nan 4.420 nan 0.000 0.220 63 P C 0.876 178.085 177.300 -0.153 0.000 1.148 63 P CA 0.900 63.832 63.100 -0.281 0.000 0.803 63 P CB 0.409 32.106 31.700 -0.005 0.000 0.782 64 K N -0.714 119.618 120.400 -0.114 0.000 2.057 64 K HA -0.073 4.247 4.320 0.000 0.000 0.207 64 K C 1.922 178.479 176.600 -0.071 0.000 1.049 64 K CA 2.142 58.397 56.287 -0.054 0.000 0.931 64 K CB -1.507 30.986 32.500 -0.013 0.000 0.714 64 K HN 0.311 nan 8.250 nan 0.000 0.440 65 T N -4.063 110.415 114.554 -0.128 0.000 2.985 65 T HA 0.143 4.493 4.350 0.000 0.000 0.254 65 T C 0.332 174.957 174.700 -0.125 0.000 1.021 65 T CA -0.116 61.924 62.100 -0.101 0.000 0.957 65 T CB 0.261 69.075 68.868 -0.090 0.000 1.047 65 T HN 0.074 nan 8.240 nan 0.000 0.511 66 Q N 0.819 120.470 119.800 -0.249 0.000 2.362 66 Q HA -0.135 4.205 4.340 0.000 0.000 0.220 66 Q C -0.674 175.226 176.000 -0.167 0.000 0.713 66 Q CA 1.247 56.920 55.803 -0.216 0.000 1.345 66 Q CB -2.072 26.698 28.738 0.053 0.000 1.570 66 Q HN 0.594 nan 8.270 nan 0.000 0.701 67 D N -0.048 120.218 120.400 -0.224 0.000 2.400 67 D HA 0.220 4.861 4.640 0.000 0.000 0.238 67 D C 0.215 176.396 176.300 -0.199 0.000 1.157 67 D CA 0.642 54.555 54.000 -0.144 0.000 0.889 67 D CB 0.757 41.478 40.800 -0.131 0.000 1.199 67 D HN -0.030 nan 8.370 nan 0.000 0.436 68 T N 0.574 115.077 114.554 -0.085 0.000 2.900 68 T HA 0.608 4.958 4.350 0.000 0.000 0.295 68 T C -0.994 173.674 174.700 -0.054 0.000 1.044 68 T CA -0.701 61.280 62.100 -0.198 0.000 0.995 68 T CB 0.560 69.406 68.868 -0.038 0.000 1.072 68 T HN 0.280 nan 8.240 nan 0.000 0.473 69 F N 1.420 121.079 119.950 -0.484 0.000 2.578 69 F HA 0.840 5.367 4.527 0.000 0.000 0.311 69 F C -1.968 173.594 175.800 -0.397 0.000 1.094 69 F CA -1.444 56.374 58.000 -0.304 0.000 0.923 69 F CB 0.938 39.830 39.000 -0.180 0.000 1.230 69 F HN 0.423 nan 8.300 nan 0.000 0.450 70 Y N 0.361 120.779 120.300 0.196 0.000 2.536 70 Y HA 0.678 5.228 4.550 0.000 0.000 0.347 70 Y C -1.022 174.992 175.900 0.189 0.000 1.000 70 Y CA -0.991 57.190 58.100 0.135 0.000 1.051 70 Y CB 2.248 40.790 38.460 0.137 0.000 1.259 70 Y HN 0.655 nan 8.280 nan 0.000 0.468 71 D N 0.079 120.672 120.400 0.322 0.000 2.596 71 D HA 0.631 5.271 4.640 0.000 0.000 0.234 71 D C -1.707 174.758 176.300 0.276 0.000 1.181 71 D CA -0.624 53.553 54.000 0.295 0.000 0.856 71 D CB 3.011 43.956 40.800 0.242 0.000 1.498 71 D HN 0.323 nan 8.370 nan 0.000 0.446 72 V N 0.716 120.797 119.914 0.278 0.000 2.808 72 V HA 0.748 4.869 4.120 0.000 0.000 0.308 72 V C -1.499 174.741 176.094 0.244 0.000 1.099 72 V CA -0.129 62.310 62.300 0.232 0.000 0.920 72 V CB 1.888 33.812 31.823 0.168 0.000 1.014 72 V HN 0.706 nan 8.190 nan 0.000 0.425 73 S N 4.263 120.098 115.700 0.225 0.000 2.569 73 S HA 0.546 5.017 4.470 0.000 0.000 0.280 73 S C -0.986 173.692 174.600 0.131 0.000 1.111 73 S CA -0.692 57.620 58.200 0.186 0.000 0.887 73 S CB 2.008 65.325 63.200 0.196 0.000 1.095 73 S HN 0.904 nan 8.310 nan 0.000 0.476 74 E N 1.770 122.023 120.200 0.089 0.000 2.259 74 E HA 0.410 4.760 4.350 0.000 0.000 0.281 74 E C -1.084 175.552 176.600 0.060 0.000 1.027 74 E CA -0.461 55.976 56.400 0.062 0.000 0.838 74 E CB 0.518 30.241 29.700 0.039 0.000 1.066 74 E HN 0.472 nan 8.360 nan 0.000 0.401 75 L N 3.664 124.922 121.223 0.058 0.000 2.357 75 L HA 0.301 4.641 4.340 0.000 0.000 0.273 75 L C 0.115 177.034 176.870 0.081 0.000 1.080 75 L CA -0.408 54.482 54.840 0.083 0.000 0.803 75 L CB 1.316 43.412 42.059 0.061 0.000 1.174 75 L HN 0.597 nan 8.230 nan 0.000 0.443 76 Q N 2.847 122.707 119.800 0.100 0.000 2.309 76 Q HA 0.199 4.540 4.340 0.000 0.000 0.270 76 Q C -0.833 175.179 176.000 0.020 0.000 1.023 76 Q CA -0.587 55.240 55.803 0.040 0.000 0.758 76 Q CB 1.675 30.404 28.738 -0.015 0.000 1.247 76 Q HN 0.559 nan 8.270 nan 0.000 0.455 77 E N 3.507 123.690 120.200 -0.027 0.000 2.328 77 E HA -0.046 4.304 4.350 0.000 0.000 0.265 77 E C 0.118 176.549 176.600 -0.283 0.000 1.057 77 E CA 0.076 56.276 56.400 -0.335 0.000 0.916 77 E CB 0.779 30.334 29.700 -0.242 0.000 0.993 77 E HN 0.649 nan 8.360 nan 0.000 0.446 78 E N 2.212 122.196 120.200 -0.360 0.000 2.042 78 E HA -0.006 4.344 4.350 0.000 0.000 0.189 78 E C 0.462 176.939 176.600 -0.206 0.000 0.974 78 E CA 0.770 57.033 56.400 -0.228 0.000 0.806 78 E CB 0.262 29.844 29.700 -0.197 0.000 0.769 78 E HN 0.564 nan 8.360 nan 0.000 0.451 79 S N -0.409 115.131 115.700 -0.266 0.000 2.688 79 S HA 0.503 4.973 4.470 0.000 0.000 0.275 79 S C -2.988 171.482 174.600 -0.217 0.000 1.175 79 S CA -1.629 56.463 58.200 -0.181 0.000 0.818 79 S CB 1.422 64.547 63.200 -0.124 0.000 1.157 79 S HN -0.245 nan 8.310 nan 0.000 0.482 80 P HA 0.327 nan 4.420 nan 0.000 0.267 80 P C 0.984 178.241 177.300 -0.071 0.000 1.205 80 P CA 1.462 64.554 63.100 -0.014 0.000 0.765 80 P CB 0.030 31.768 31.700 0.064 0.000 0.828 81 G N 2.172 110.951 108.800 -0.035 0.000 2.175 81 G HA2 -0.295 3.665 3.960 0.000 0.000 0.265 81 G HA3 -0.295 3.665 3.960 0.000 0.000 0.265 81 G C -0.025 174.708 174.900 -0.278 0.000 0.979 81 G CA 0.139 45.029 45.100 -0.349 0.000 0.663 81 G HN 0.564 nan 8.290 nan 0.000 0.533 82 K N -0.437 119.698 120.400 -0.442 0.000 2.463 82 K HA 0.622 4.942 4.320 0.000 0.000 0.255 82 K C -1.212 174.946 176.600 -0.736 0.000 0.942 82 K CA -0.668 55.373 56.287 -0.410 0.000 0.814 82 K CB 1.552 33.895 32.500 -0.262 0.000 1.122 82 K HN 0.174 nan 8.250 nan 0.000 0.425 83 Y N -0.275 119.691 120.300 -0.557 0.000 2.576 83 Y HA 0.407 4.957 4.550 0.000 0.000 0.346 83 Y C 0.179 175.867 175.900 -0.352 0.000 1.018 83 Y CA -0.862 56.928 58.100 -0.517 0.000 1.050 83 Y CB 2.506 40.547 38.460 -0.699 0.000 1.280 83 Y HN 0.335 nan 8.280 nan 0.000 0.474 84 T N 1.726 116.259 114.554 -0.035 0.000 2.841 84 T HA 0.797 5.147 4.350 0.000 0.000 0.283 84 T C -1.073 173.617 174.700 -0.017 0.000 1.000 84 T CA -0.735 61.361 62.100 -0.006 0.000 0.977 84 T CB 1.193 70.042 68.868 -0.031 0.000 0.979 84 T HN 0.711 nan 8.240 nan 0.000 0.446 85 A N 3.333 126.090 122.820 -0.105 0.000 2.375 85 A HA 0.593 4.914 4.320 0.000 0.000 0.291 85 A C -0.401 177.166 177.584 -0.027 0.000 1.160 85 A CA -0.901 51.026 52.037 -0.183 0.000 0.747 85 A CB 0.539 19.164 19.000 -0.625 0.000 1.170 85 A HN 0.695 nan 8.150 nan 0.000 0.458 86 N N 3.205 121.924 118.700 0.032 0.000 2.555 86 N HA 0.325 5.065 4.740 0.000 0.000 0.244 86 N C -0.476 175.074 175.510 0.067 0.000 1.114 86 N CA 0.163 53.226 53.050 0.021 0.000 0.963 86 N CB 0.152 38.619 38.487 -0.034 0.000 1.276 86 N HN 0.634 nan 8.380 nan 0.000 0.510 87 F N 0.504 120.533 119.950 0.132 0.000 2.382 87 F HA 0.458 4.985 4.527 0.000 0.000 0.331 87 F C 0.674 176.564 175.800 0.150 0.000 1.121 87 F CA -1.109 56.998 58.000 0.178 0.000 1.183 87 F CB 0.665 39.849 39.000 0.307 0.000 1.207 87 F HN 0.156 nan 8.300 nan 0.000 0.555 88 K N 2.059 122.674 120.400 0.358 0.000 2.378 88 K HA 0.434 4.754 4.320 0.000 0.000 0.252 88 K C -1.422 175.369 176.600 0.318 0.000 0.931 88 K CA -1.019 55.420 56.287 0.254 0.000 0.794 88 K CB 2.198 34.783 32.500 0.142 0.000 1.181 88 K HN 0.817 nan 8.250 nan 0.000 0.425 89 K N 2.863 123.437 120.400 0.291 0.000 2.205 89 K HA 0.270 4.590 4.320 0.000 0.000 0.279 89 K C -0.577 176.145 176.600 0.203 0.000 1.027 89 K CA -0.642 55.807 56.287 0.270 0.000 0.932 89 K CB 1.104 33.739 32.500 0.224 0.000 1.032 89 K HN 0.622 nan 8.250 nan 0.000 0.466 90 V N 0.042 120.089 119.914 0.221 0.000 3.114 90 V HA 0.481 4.601 4.120 0.000 0.000 0.308 90 V C -0.646 175.549 176.094 0.168 0.000 1.168 90 V CA -1.112 61.284 62.300 0.160 0.000 1.015 90 V CB 1.777 33.671 31.823 0.118 0.000 1.050 90 V HN 0.715 nan 8.190 nan 0.000 0.433 91 E N 1.622 121.866 120.200 0.073 0.000 2.369 91 E HA 0.163 4.514 4.350 0.000 0.000 0.255 91 E C 0.963 177.429 176.600 -0.222 0.000 1.172 91 E CA -0.007 56.408 56.400 0.025 0.000 0.932 91 E CB 1.003 30.713 29.700 0.016 0.000 1.040 91 E HN 0.881 nan 8.360 nan 0.000 0.454 92 K N 0.893 121.034 120.400 -0.431 0.000 2.360 92 K HA -0.166 4.154 4.320 0.000 0.000 0.201 92 K C 0.672 177.061 176.600 -0.351 0.000 1.046 92 K CA 1.665 57.475 56.287 -0.795 0.000 0.940 92 K CB -0.116 32.084 32.500 -0.500 0.000 0.748 92 K HN 0.262 nan 8.250 nan 0.000 0.465 93 N N -0.117 118.476 118.700 -0.178 0.000 2.280 93 N HA 0.086 4.826 4.740 0.000 0.000 0.192 93 N C 1.009 176.481 175.510 -0.064 0.000 1.109 93 N CA 0.564 53.555 53.050 -0.098 0.000 0.855 93 N CB 0.706 39.161 38.487 -0.053 0.000 0.974 93 N HN 0.419 nan 8.380 nan 0.000 0.482 94 G N -0.363 108.396 108.800 -0.067 0.000 2.175 94 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 94 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 94 G C -0.478 174.426 174.900 0.007 0.000 0.982 94 G CA -0.252 44.836 45.100 -0.019 0.000 0.641 94 G HN 0.424 nan 8.290 nan 0.000 0.527 95 N N 0.641 119.343 118.700 0.002 0.000 2.483 95 N HA 0.370 5.110 4.740 0.000 0.000 0.264 95 N C 0.572 176.105 175.510 0.039 0.000 1.197 95 N CA 0.095 53.156 53.050 0.019 0.000 0.927 95 N CB 1.444 39.940 38.487 0.015 0.000 1.065 95 N HN 0.196 nan 8.380 nan 0.000 0.461 96 V N 3.665 123.605 119.914 0.043 0.000 2.470 96 V HA 0.043 4.163 4.120 0.000 0.000 0.276 96 V C 1.422 177.552 176.094 0.059 0.000 1.040 96 V CA 0.161 62.496 62.300 0.058 0.000 1.008 96 V CB 0.691 32.546 31.823 0.052 0.000 0.990 96 V HN 0.632 nan 8.190 nan 0.000 0.477 97 K N 3.326 123.772 120.400 0.076 0.000 2.190 97 K HA 0.250 4.570 4.320 0.000 0.000 0.202 97 K C -0.131 176.507 176.600 0.064 0.000 1.045 97 K CA 0.582 56.910 56.287 0.068 0.000 0.976 97 K CB 0.555 33.104 32.500 0.082 0.000 0.849 97 K HN 0.498 nan 8.250 nan 0.000 0.468 98 V N 3.049 123.013 119.914 0.084 0.000 2.482 98 V HA 0.148 4.268 4.120 0.000 0.000 0.295 98 V C -1.043 175.093 176.094 0.071 0.000 1.026 98 V CA -1.157 61.186 62.300 0.073 0.000 0.856 98 V CB 1.548 33.425 31.823 0.090 0.000 1.001 98 V HN 0.116 nan 8.190 nan 0.000 0.424 99 D N 2.172 122.596 120.400 0.041 0.000 2.363 99 D HA 0.194 4.834 4.640 0.000 0.000 0.240 99 D C 0.341 176.643 176.300 0.003 0.000 1.236 99 D CA -0.169 53.848 54.000 0.029 0.000 0.927 99 D CB 0.792 41.601 40.800 0.015 0.000 1.150 99 D HN 0.271 nan 8.370 nan 0.000 0.458 100 V N 1.188 121.100 119.914 -0.004 0.000 2.557 100 V HA 0.107 4.227 4.120 0.000 0.000 0.301 100 V C 0.429 176.487 176.094 -0.060 0.000 1.026 100 V CA 0.784 63.057 62.300 -0.044 0.000 1.137 100 V CB -0.049 31.761 31.823 -0.023 0.000 0.917 100 V HN 0.543 nan 8.190 nan 0.000 0.484 101 T N 3.032 117.525 114.554 -0.102 0.000 2.903 101 T HA 0.225 4.575 4.350 0.000 0.000 0.299 101 T C 0.972 175.634 174.700 -0.062 0.000 1.093 101 T CA -0.087 61.972 62.100 -0.068 0.000 1.002 101 T CB 1.770 70.602 68.868 -0.060 0.000 1.127 101 T HN 0.528 nan 8.240 nan 0.000 0.488 102 S N 1.603 117.284 115.700 -0.032 0.000 2.378 102 S HA -0.145 4.325 4.470 0.000 0.000 0.229 102 S C 2.130 176.759 174.600 0.049 0.000 1.052 102 S CA 2.255 60.444 58.200 -0.018 0.000 1.084 102 S CB -0.764 62.430 63.200 -0.010 0.000 0.950 102 S HN 0.935 nan 8.310 nan 0.000 0.440 103 G N 0.576 109.424 108.800 0.080 0.000 2.985 103 G HA2 0.075 4.035 3.960 0.000 0.000 0.209 103 G HA3 0.075 4.035 3.960 0.000 0.000 0.209 103 G C 0.009 175.038 174.900 0.216 0.000 1.165 103 G CA -0.255 44.958 45.100 0.189 0.000 0.776 103 G HN 0.384 nan 8.290 nan 0.000 0.541 104 N N 0.548 119.282 118.700 0.057 0.000 2.501 104 N HA 0.500 5.240 4.740 0.000 0.000 0.245 104 N C -1.182 174.202 175.510 -0.210 0.000 0.974 104 N CA -0.482 52.425 53.050 -0.239 0.000 0.941 104 N CB 0.938 39.001 38.487 -0.706 0.000 1.122 104 N HN 0.499 nan 8.380 nan 0.000 0.507 105 Y N -0.151 120.193 120.300 0.074 0.000 2.604 105 Y HA 0.571 5.121 4.550 0.000 0.000 0.331 105 Y C -1.695 174.526 175.900 0.535 0.000 1.158 105 Y CA -1.637 56.600 58.100 0.230 0.000 1.056 105 Y CB 0.628 39.092 38.460 0.006 0.000 1.330 105 Y HN 0.357 nan 8.280 nan 0.000 0.457 106 Y N -0.170 120.416 120.300 0.478 0.000 2.536 106 Y HA 0.911 5.461 4.550 0.000 0.000 0.347 106 Y C -0.712 175.387 175.900 0.331 0.000 1.000 106 Y CA -0.809 57.461 58.100 0.282 0.000 1.051 106 Y CB 1.926 40.507 38.460 0.202 0.000 1.259 106 Y HN 0.865 nan 8.280 nan 0.000 0.468 107 T N 0.837 115.641 114.554 0.416 0.000 2.912 107 T HA 0.808 5.158 4.350 0.000 0.000 0.288 107 T C -1.044 173.939 174.700 0.472 0.000 1.030 107 T CA -0.663 61.631 62.100 0.323 0.000 1.020 107 T CB 1.591 70.581 68.868 0.204 0.000 1.056 107 T HN 0.959 nan 8.240 nan 0.000 0.480 108 F N -1.332 118.780 119.950 0.271 0.000 2.626 108 F HA 0.824 5.351 4.527 0.000 0.000 0.311 108 F C -1.126 174.787 175.800 0.189 0.000 1.088 108 F CA -1.025 57.107 58.000 0.220 0.000 0.949 108 F CB 1.511 40.656 39.000 0.242 0.000 1.322 108 F HN 0.621 nan 8.300 nan 0.000 0.461 109 T N 1.917 116.672 114.554 0.335 0.000 2.848 109 T HA 0.519 4.869 4.350 0.000 0.000 0.285 109 T C -1.032 173.736 174.700 0.115 0.000 0.995 109 T CA -0.685 61.491 62.100 0.127 0.000 0.970 109 T CB 1.803 70.729 68.868 0.096 0.000 0.976 109 T HN 0.597 nan 8.240 nan 0.000 0.441 110 V N 4.995 124.828 119.914 -0.134 0.000 2.372 110 V HA 0.173 4.293 4.120 0.000 0.000 0.261 110 V C 1.066 177.033 176.094 -0.211 0.000 1.055 110 V CA -0.053 62.056 62.300 -0.318 0.000 0.930 110 V CB 0.292 31.588 31.823 -0.879 0.000 1.031 110 V HN 0.951 nan 8.190 nan 0.000 0.479 111 M N 3.882 123.469 119.600 -0.023 0.000 2.394 111 M HA 0.180 4.660 4.480 0.000 0.000 0.266 111 M C 0.170 176.552 176.300 0.137 0.000 1.098 111 M CA 1.255 56.598 55.300 0.071 0.000 1.149 111 M CB 0.339 33.036 32.600 0.161 0.000 1.369 111 M HN 0.640 nan 8.290 nan 0.000 0.450 112 Y N -0.299 119.998 120.300 -0.005 0.000 2.552 112 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 112 Y C -1.887 174.035 175.900 0.037 0.000 1.094 112 Y CA -1.447 56.670 58.100 0.028 0.000 1.028 112 Y CB 1.406 39.882 38.460 0.027 0.000 1.321 112 Y HN -0.055 nan 8.280 nan 0.000 0.456 113 A N 3.884 126.096 122.820 -1.014 0.000 2.594 113 A HA 0.692 5.013 4.320 0.000 0.000 0.296 113 A C -1.971 175.272 177.584 -0.567 0.000 1.061 113 A CA -0.177 51.507 52.037 -0.588 0.000 0.689 113 A CB 1.486 20.471 19.000 -0.025 0.000 1.280 113 A HN 0.875 nan 8.150 nan 0.000 0.406 114 D N -0.541 119.764 120.400 -0.158 0.000 2.752 114 D HA 0.430 5.070 4.640 0.000 0.000 0.313 114 D C -0.233 176.161 176.300 0.157 0.000 1.225 114 D CA -0.323 53.683 54.000 0.010 0.000 0.976 114 D CB 0.008 40.852 40.800 0.074 0.000 1.443 114 D HN 0.121 nan 8.370 nan 0.000 0.515 115 D N -0.760 119.705 120.400 0.108 0.000 2.158 115 D HA -0.128 4.512 4.640 0.000 0.000 0.197 115 D C 1.610 177.958 176.300 0.079 0.000 0.995 115 D CA 2.397 56.442 54.000 0.075 0.000 0.846 115 D CB -0.124 40.694 40.800 0.029 0.000 0.941 115 D HN 0.410 nan 8.370 nan 0.000 0.456 116 S N -1.582 114.211 115.700 0.155 0.000 2.506 116 S HA 0.151 4.621 4.470 0.000 0.000 0.219 116 S C 0.775 175.605 174.600 0.383 0.000 1.031 116 S CA 0.031 58.330 58.200 0.166 0.000 0.911 116 S CB 0.429 63.693 63.200 0.107 0.000 0.812 116 S HN 0.164 nan 8.310 nan 0.000 0.497 117 S N 0.103 116.074 115.700 0.451 0.000 2.661 117 S HA 0.941 5.411 4.470 0.000 0.000 0.285 117 S C -0.720 174.015 174.600 0.225 0.000 1.138 117 S CA -0.386 58.060 58.200 0.411 0.000 0.855 117 S CB 1.512 64.894 63.200 0.304 0.000 1.136 117 S HN 1.340 nan 8.310 nan 0.000 0.484 118 A N -0.089 122.770 122.820 0.065 0.000 2.586 118 A HA 0.764 5.084 4.320 0.000 0.000 0.291 118 A C -2.147 175.477 177.584 0.066 0.000 1.062 118 A CA -0.667 51.342 52.037 -0.046 0.000 0.666 118 A CB 1.188 19.926 19.000 -0.436 0.000 1.281 118 A HN 1.639 nan 8.150 nan 0.000 0.421 119 L N 1.451 122.745 121.223 0.119 0.000 2.409 119 L HA 0.895 5.235 4.340 0.000 0.000 0.272 119 L C -0.918 176.030 176.870 0.131 0.000 0.980 119 L CA -0.383 54.556 54.840 0.166 0.000 0.826 119 L CB 1.498 43.688 42.059 0.219 0.000 1.268 119 L HN 0.906 nan 8.230 nan 0.000 0.407 120 I N 0.655 121.321 120.570 0.159 0.000 2.828 120 I HA 0.542 4.712 4.170 0.000 0.000 0.302 120 I C -1.252 175.011 176.117 0.244 0.000 1.101 120 I CA -0.658 60.731 61.300 0.148 0.000 1.031 120 I CB 2.069 40.082 38.000 0.022 0.000 1.231 120 I HN 0.731 nan 8.210 nan 0.000 0.427 121 H N 3.548 122.689 119.070 0.119 0.000 2.463 121 H HA 0.587 5.143 4.556 0.000 0.000 0.332 121 H C -1.278 174.048 175.328 -0.003 0.000 1.127 121 H CA -0.086 55.907 56.048 -0.092 0.000 1.238 121 H CB 1.927 31.634 29.762 -0.092 0.000 1.478 121 H HN 0.921 nan 8.280 nan 0.000 0.499 122 T N 1.393 115.494 114.554 -0.755 0.000 2.907 122 T HA 0.428 4.778 4.350 0.000 0.000 0.292 122 T C -0.827 173.509 174.700 -0.605 0.000 1.043 122 T CA -0.870 60.979 62.100 -0.418 0.000 1.003 122 T CB 1.012 69.738 68.868 -0.237 0.000 1.084 122 T HN 0.604 nan 8.240 nan 0.000 0.483 123 c N 3.988 122.500 118.600 -0.146 0.000 2.432 123 c HA 0.762 5.332 4.570 0.000 0.000 0.334 123 c C -0.952 173.219 174.090 0.136 0.000 1.155 123 c CA -0.767 55.558 56.329 -0.006 0.000 1.335 123 c CB -0.246 42.362 42.510 0.163 0.000 1.964 123 c HN 1.041 nan 8.230 nan 0.000 0.444 124 L N 6.090 127.360 121.223 0.078 0.000 2.307 124 L HA 0.691 5.031 4.340 0.000 0.000 0.284 124 L C -0.848 176.075 176.870 0.087 0.000 1.023 124 L CA 0.420 55.328 54.840 0.113 0.000 0.810 124 L CB 0.954 43.005 42.059 -0.014 0.000 1.231 124 L HN 0.782 nan 8.230 nan 0.000 0.423 125 H N 3.211 122.217 119.070 -0.107 0.000 2.505 125 H HA 0.691 5.247 4.556 0.000 0.000 0.338 125 H C -1.049 174.297 175.328 0.030 0.000 1.057 125 H CA -0.578 55.358 56.048 -0.188 0.000 1.202 125 H CB 1.516 30.866 29.762 -0.686 0.000 1.466 125 H HN 0.513 nan 8.280 nan 0.000 0.499 126 K N 1.198 121.659 120.400 0.102 0.000 2.535 126 K HA 0.481 4.801 4.320 0.000 0.000 0.250 126 K C 0.290 176.933 176.600 0.073 0.000 0.948 126 K CA 0.018 56.403 56.287 0.164 0.000 0.796 126 K CB 1.186 33.789 32.500 0.172 0.000 1.216 126 K HN 0.738 nan 8.250 nan 0.000 0.432 127 G N 3.599 112.442 108.800 0.072 0.000 2.305 127 G HA2 -0.355 3.605 3.960 0.000 0.000 0.287 127 G HA3 -0.355 3.605 3.960 0.000 0.000 0.287 127 G C 0.217 175.149 174.900 0.054 0.000 1.036 127 G CA 0.960 46.088 45.100 0.048 0.000 0.887 127 G HN 1.030 nan 8.290 nan 0.000 0.505 128 N N -2.070 116.687 118.700 0.094 0.000 2.961 128 N HA -0.213 4.527 4.740 0.000 0.000 0.223 128 N C 0.871 176.420 175.510 0.064 0.000 0.866 128 N CA 2.219 55.345 53.050 0.127 0.000 1.030 128 N CB -0.652 37.896 38.487 0.102 0.000 1.037 128 N HN 1.121 nan 8.380 nan 0.000 0.608 129 K N 0.718 121.101 120.400 -0.029 0.000 2.144 129 K HA 0.352 4.672 4.320 0.000 0.000 0.270 129 K C -0.868 175.524 176.600 -0.346 0.000 1.005 129 K CA -0.584 55.633 56.287 -0.118 0.000 0.932 129 K CB 1.197 33.653 32.500 -0.073 0.000 1.021 129 K HN -0.094 nan 8.250 nan 0.000 0.462 130 D N 3.388 123.524 120.400 -0.439 0.000 2.325 130 D HA 0.063 4.704 4.640 0.000 0.000 0.251 130 D C 0.403 176.536 176.300 -0.277 0.000 1.196 130 D CA -0.443 53.199 54.000 -0.597 0.000 0.866 130 D CB 0.836 41.433 40.800 -0.338 0.000 1.101 130 D HN 0.433 nan 8.370 nan 0.000 0.476 131 L N 2.875 123.961 121.223 -0.229 0.000 2.628 131 L HA 0.287 4.627 4.340 0.000 0.000 0.229 131 L C 1.353 178.169 176.870 -0.090 0.000 1.137 131 L CA 0.311 55.077 54.840 -0.123 0.000 0.909 131 L CB -1.239 40.763 42.059 -0.094 0.000 1.137 131 L HN 0.688 nan 8.230 nan 0.000 0.470 132 G N 0.234 108.985 108.800 -0.082 0.000 2.712 132 G HA2 -0.169 3.791 3.960 0.000 0.000 0.683 132 G HA3 -0.169 3.791 3.960 0.000 0.000 0.683 132 G C -0.665 174.202 174.900 -0.055 0.000 1.320 132 G CA -0.844 44.231 45.100 -0.042 0.000 0.847 132 G HN 0.180 nan 8.290 nan 0.000 0.553 133 D N -0.341 120.041 120.400 -0.030 0.000 2.345 133 D HA 0.448 5.088 4.640 0.000 0.000 0.247 133 D C 0.136 176.334 176.300 -0.170 0.000 1.108 133 D CA 0.356 54.292 54.000 -0.107 0.000 0.894 133 D CB 2.176 43.007 40.800 0.050 0.000 1.203 133 D HN 0.521 nan 8.370 nan 0.000 0.430 134 L N 2.697 123.710 121.223 -0.350 0.000 2.441 134 L HA 0.276 4.616 4.340 0.000 0.000 0.270 134 L C -1.636 175.057 176.870 -0.294 0.000 0.973 134 L CA -0.717 53.994 54.840 -0.215 0.000 0.842 134 L CB 1.082 43.053 42.059 -0.147 0.000 1.239 134 L HN 0.263 nan 8.230 nan 0.000 0.406 135 Y N 3.606 123.901 120.300 -0.008 0.000 2.308 135 Y HA 0.701 5.251 4.550 0.000 0.000 0.329 135 Y C 0.483 176.494 175.900 0.186 0.000 1.111 135 Y CA -0.289 57.874 58.100 0.106 0.000 1.179 135 Y CB 1.871 40.426 38.460 0.158 0.000 1.201 135 Y HN 0.621 nan 8.280 nan 0.000 0.483 136 A N 2.899 125.933 122.820 0.357 0.000 2.356 136 A HA 0.711 5.032 4.320 0.000 0.000 0.310 136 A C -1.338 176.446 177.584 0.333 0.000 1.075 136 A CA -0.735 51.502 52.037 0.335 0.000 0.746 136 A CB 0.827 19.923 19.000 0.160 0.000 1.221 136 A HN 0.525 nan 8.150 nan 0.000 0.443 137 V N 3.570 123.706 119.914 0.371 0.000 2.465 137 V HA 0.355 4.475 4.120 0.000 0.000 0.279 137 V C -0.427 175.786 176.094 0.198 0.000 1.045 137 V CA -0.260 62.187 62.300 0.244 0.000 0.938 137 V CB 0.922 32.885 31.823 0.234 0.000 0.986 137 V HN 0.726 nan 8.190 nan 0.000 0.467 138 L N 4.906 126.201 121.223 0.120 0.000 2.322 138 L HA 0.662 5.002 4.340 0.000 0.000 0.269 138 L C 0.016 177.050 176.870 0.274 0.000 1.012 138 L CA -0.233 54.693 54.840 0.142 0.000 0.815 138 L CB 1.651 43.626 42.059 -0.141 0.000 1.295 138 L HN 0.692 nan 8.230 nan 0.000 0.438 139 N N 0.255 119.226 118.700 0.452 0.000 2.405 139 N HA 0.259 4.999 4.740 0.000 0.000 0.274 139 N C 0.024 175.804 175.510 0.451 0.000 1.170 139 N CA -0.521 52.806 53.050 0.462 0.000 0.848 139 N CB 2.174 40.822 38.487 0.268 0.000 1.629 139 N HN 0.474 nan 8.380 nan 0.000 0.481 140 R N 0.476 121.111 120.500 0.224 0.000 2.316 140 R HA 0.036 4.376 4.340 0.000 0.000 0.202 140 R C 0.243 176.646 176.300 0.173 0.000 1.029 140 R CA 0.479 56.575 56.100 -0.006 0.000 1.018 140 R CB -0.286 29.868 30.300 -0.243 0.000 0.888 140 R HN 0.417 nan 8.270 nan 0.000 0.471 141 N N 1.271 120.084 118.700 0.188 0.000 2.346 141 N HA 0.034 4.774 4.740 0.000 0.000 0.289 141 N C 0.560 175.996 175.510 -0.123 0.000 1.027 141 N CA -0.180 52.890 53.050 0.033 0.000 0.864 141 N CB 1.928 40.408 38.487 -0.012 0.000 1.370 141 N HN -0.015 nan 8.380 nan 0.000 0.481 142 K N 1.903 121.927 120.400 -0.626 0.000 2.283 142 K HA -0.036 4.284 4.320 0.000 0.000 0.202 142 K C -0.244 176.201 176.600 -0.258 0.000 1.048 142 K CA 1.195 57.063 56.287 -0.699 0.000 0.948 142 K CB 0.229 31.996 32.500 -1.222 0.000 0.742 142 K HN 0.359 nan 8.250 nan 0.000 0.458 143 D N 1.160 121.454 120.400 -0.177 0.000 2.368 143 D HA 0.053 4.693 4.640 0.000 0.000 0.218 143 D C -0.409 175.875 176.300 -0.026 0.000 1.112 143 D CA 0.190 54.145 54.000 -0.075 0.000 0.834 143 D CB 0.765 41.525 40.800 -0.067 0.000 0.953 143 D HN 0.100 nan 8.370 nan 0.000 0.505 144 T N 1.755 116.301 114.554 -0.015 0.000 2.817 144 T HA 0.178 4.528 4.350 0.000 0.000 0.293 144 T C 0.502 175.226 174.700 0.041 0.000 0.964 144 T CA -0.558 61.552 62.100 0.016 0.000 1.085 144 T CB 1.033 69.921 68.868 0.032 0.000 0.921 144 T HN -0.064 nan 8.240 nan 0.000 0.502 145 N N 1.812 120.531 118.700 0.032 0.000 2.530 145 N HA 0.364 5.104 4.740 0.000 0.000 0.277 145 N C 0.016 175.529 175.510 0.005 0.000 1.168 145 N CA -0.404 52.668 53.050 0.036 0.000 0.979 145 N CB 0.843 39.342 38.487 0.021 0.000 1.141 145 N HN 0.749 nan 8.380 nan 0.000 0.459 146 A N 1.021 123.828 122.820 -0.022 0.000 2.545 146 A HA 0.391 4.711 4.320 0.000 0.000 0.253 146 A C 1.049 178.520 177.584 -0.189 0.000 1.074 146 A CA 0.037 51.994 52.037 -0.135 0.000 0.760 146 A CB -0.558 18.223 19.000 -0.364 0.000 1.005 146 A HN 0.637 nan 8.150 nan 0.000 0.506 147 G N 1.321 110.048 108.800 -0.122 0.000 2.588 147 G HA2 0.351 4.311 3.960 0.000 0.000 0.281 147 G HA3 0.351 4.311 3.960 0.000 0.000 0.281 147 G C 0.255 175.048 174.900 -0.179 0.000 1.236 147 G CA -0.145 44.888 45.100 -0.112 0.000 0.969 147 G HN 0.630 nan 8.290 nan 0.000 0.504 148 D N -0.509 119.805 120.400 -0.144 0.000 2.144 148 D HA -0.077 4.563 4.640 0.000 0.000 0.199 148 D C 2.347 178.529 176.300 -0.197 0.000 0.984 148 D CA 1.004 54.906 54.000 -0.163 0.000 0.834 148 D CB 0.146 40.880 40.800 -0.110 0.000 0.955 148 D HN 0.434 nan 8.370 nan 0.000 0.465 149 K N 0.206 120.493 120.400 -0.187 0.000 2.025 149 K HA -0.048 4.272 4.320 0.000 0.000 0.207 149 K C 2.114 178.390 176.600 -0.540 0.000 1.049 149 K CA 0.525 56.632 56.287 -0.301 0.000 0.933 149 K CB -0.280 32.116 32.500 -0.173 0.000 0.714 149 K HN -0.008 nan 8.250 nan 0.000 0.438 150 V N 2.002 121.685 119.914 -0.385 0.000 2.548 150 V HA -0.188 3.932 4.120 0.000 0.000 0.249 150 V C 1.780 177.673 176.094 -0.336 0.000 1.055 150 V CA 1.619 63.708 62.300 -0.351 0.000 1.065 150 V CB -0.202 31.579 31.823 -0.070 0.000 0.681 150 V HN 0.247 nan 8.190 nan 0.000 0.462 151 K N 0.051 120.231 120.400 -0.368 0.000 2.097 151 K HA -0.100 4.220 4.320 0.000 0.000 0.206 151 K C 2.122 178.559 176.600 -0.271 0.000 1.049 151 K CA 1.377 57.425 56.287 -0.399 0.000 0.933 151 K CB -0.697 31.526 32.500 -0.462 0.000 0.717 151 K HN 0.608 nan 8.250 nan 0.000 0.442 152 G N 1.396 110.039 108.800 -0.262 0.000 2.440 152 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 152 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 152 G C 1.639 176.423 174.900 -0.194 0.000 1.154 152 G CA 1.027 46.003 45.100 -0.207 0.000 0.767 152 G HN 0.361 nan 8.290 nan 0.000 0.552 153 A N 0.067 122.725 122.820 -0.270 0.000 1.933 153 A HA 0.101 4.421 4.320 0.000 0.000 0.218 153 A C 2.604 180.137 177.584 -0.085 0.000 1.175 153 A CA 1.731 53.662 52.037 -0.177 0.000 0.628 153 A CB -0.594 18.283 19.000 -0.204 0.000 0.814 153 A HN 0.254 nan 8.150 nan 0.000 0.444 154 V N -0.267 119.577 119.914 -0.116 0.000 2.287 154 V HA -0.252 3.868 4.120 0.000 0.000 0.248 154 V C 2.762 178.826 176.094 -0.050 0.000 1.053 154 V CA 2.566 64.817 62.300 -0.080 0.000 1.027 154 V CB -1.214 30.516 31.823 -0.155 0.000 0.646 154 V HN 0.609 nan 8.190 nan 0.000 0.447 155 T N 0.280 114.794 114.554 -0.067 0.000 2.777 155 T HA -0.119 4.231 4.350 0.000 0.000 0.266 155 T C 1.984 176.664 174.700 -0.035 0.000 1.040 155 T CA 1.515 63.589 62.100 -0.043 0.000 1.141 155 T CB -0.427 68.409 68.868 -0.054 0.000 0.868 155 T HN 0.566 nan 8.240 nan 0.000 0.444 156 A N 1.066 123.861 122.820 -0.042 0.000 2.125 156 A HA 0.263 4.583 4.320 0.000 0.000 0.219 156 A C 2.249 179.828 177.584 -0.008 0.000 1.156 156 A CA 1.415 53.438 52.037 -0.022 0.000 0.671 156 A CB -0.600 18.388 19.000 -0.020 0.000 0.794 156 A HN 0.488 nan 8.150 nan 0.000 0.459 157 A N -1.395 121.417 122.820 -0.014 0.000 2.307 157 A HA 0.435 4.755 4.320 0.000 0.000 0.218 157 A C 1.032 178.595 177.584 -0.035 0.000 1.228 157 A CA 0.774 52.801 52.037 -0.016 0.000 0.857 157 A CB -0.598 18.385 19.000 -0.027 0.000 0.897 157 A HN 0.891 nan 8.150 nan 0.000 0.495 158 S N -1.471 114.214 115.700 -0.024 0.000 3.749 158 S HA -0.137 4.333 4.470 0.000 0.000 0.348 158 S C -0.036 174.549 174.600 -0.025 0.000 1.045 158 S CA 1.077 59.266 58.200 -0.019 0.000 1.051 158 S CB -2.151 61.044 63.200 -0.009 0.000 0.898 158 S HN 0.566 nan 8.310 nan 0.000 0.472 159 L N -0.161 121.049 121.223 -0.022 0.000 2.279 159 L HA 0.669 5.009 4.340 0.000 0.000 0.262 159 L C 0.181 177.092 176.870 0.068 0.000 1.019 159 L CA -1.138 53.709 54.840 0.012 0.000 0.823 159 L CB 0.911 42.977 42.059 0.011 0.000 1.358 159 L HN -0.139 nan 8.230 nan 0.000 0.432 160 K N 0.502 120.974 120.400 0.119 0.000 2.274 160 K HA 0.232 4.553 4.320 0.000 0.000 0.262 160 K C 0.216 176.943 176.600 0.212 0.000 0.961 160 K CA -0.485 55.875 56.287 0.122 0.000 0.833 160 K CB 1.768 34.311 32.500 0.071 0.000 1.102 160 K HN 0.406 nan 8.250 nan 0.000 0.436 161 F N 2.117 122.065 119.950 -0.004 0.000 2.269 161 F HA -0.174 4.353 4.527 0.000 0.000 0.301 161 F C 2.030 177.860 175.800 0.050 0.000 1.082 161 F CA 1.394 59.327 58.000 -0.113 0.000 1.360 161 F CB 0.203 39.070 39.000 -0.222 0.000 1.041 161 F HN 0.548 nan 8.300 nan 0.000 0.512 162 S N 0.045 115.744 115.700 -0.003 0.000 2.387 162 S HA -0.224 4.246 4.470 0.000 0.000 0.230 162 S C 1.563 176.116 174.600 -0.077 0.000 1.035 162 S CA 1.774 59.944 58.200 -0.050 0.000 1.014 162 S CB -0.395 62.812 63.200 0.012 0.000 0.836 162 S HN 0.449 nan 8.310 nan 0.000 0.466 163 D N -0.356 120.044 120.400 0.001 0.000 2.347 163 D HA 0.111 4.751 4.640 0.000 0.000 0.215 163 D C 0.010 176.244 176.300 -0.109 0.000 0.976 163 D CA 0.223 54.196 54.000 -0.044 0.000 0.884 163 D CB -0.112 40.667 40.800 -0.035 0.000 0.915 163 D HN 0.283 nan 8.370 nan 0.000 0.526 164 F N 0.705 120.436 119.950 -0.365 0.000 2.459 164 F HA 0.234 4.761 4.527 0.000 0.000 0.346 164 F C 1.119 176.648 175.800 -0.452 0.000 1.128 164 F CA -0.437 57.312 58.000 -0.417 0.000 1.268 164 F CB 0.615 39.311 39.000 -0.507 0.000 1.161 164 F HN -0.286 nan 8.300 nan 0.000 0.583 165 I N 1.986 122.327 120.570 -0.382 0.000 2.336 165 I HA 0.161 4.331 4.170 0.000 0.000 0.292 165 I C 0.050 176.007 176.117 -0.267 0.000 0.991 165 I CA -0.509 60.535 61.300 -0.427 0.000 1.227 165 I CB 1.506 39.092 38.000 -0.691 0.000 1.366 165 I HN 0.460 nan 8.210 nan 0.000 0.466 166 S N 3.240 118.887 115.700 -0.089 0.000 2.537 166 S HA 0.185 4.655 4.470 0.000 0.000 0.275 166 S C 1.032 175.706 174.600 0.124 0.000 1.272 166 S CA -0.453 57.775 58.200 0.048 0.000 1.050 166 S CB 0.869 64.097 63.200 0.046 0.000 0.961 166 S HN 0.774 nan 8.310 nan 0.000 0.496 167 T N 1.889 116.567 114.554 0.206 0.000 3.122 167 T HA 0.236 4.587 4.350 0.000 0.000 0.250 167 T C 1.348 176.150 174.700 0.170 0.000 1.067 167 T CA -0.060 62.176 62.100 0.227 0.000 0.966 167 T CB -0.068 68.975 68.868 0.291 0.000 1.002 167 T HN 0.645 nan 8.240 nan 0.000 0.542 168 K N 1.397 121.876 120.400 0.131 0.000 2.026 168 K HA -0.082 4.239 4.320 0.000 0.000 0.208 168 K C 0.253 176.903 176.600 0.082 0.000 1.048 168 K CA 1.459 57.805 56.287 0.098 0.000 0.929 168 K CB 0.070 32.618 32.500 0.080 0.000 0.713 168 K HN 0.277 nan 8.250 nan 0.000 0.439 169 D N -0.075 120.370 120.400 0.076 0.000 3.008 169 D HA 0.023 4.663 4.640 0.000 0.000 0.312 169 D C -0.403 175.939 176.300 0.069 0.000 1.361 169 D CA 0.036 54.073 54.000 0.062 0.000 0.858 169 D CB 0.161 40.989 40.800 0.046 0.000 1.098 169 D HN 0.260 nan 8.370 nan 0.000 0.482 170 N N 1.290 120.045 118.700 0.091 0.000 2.238 170 N HA -0.035 4.705 4.740 0.000 0.000 0.222 170 N C -0.274 175.300 175.510 0.107 0.000 1.133 170 N CA -0.168 52.941 53.050 0.099 0.000 0.854 170 N CB 0.172 38.736 38.487 0.128 0.000 1.041 170 N HN -0.166 nan 8.380 nan 0.000 0.510 171 K N 0.309 120.766 120.400 0.095 0.000 3.096 171 K HA -0.154 4.166 4.320 0.000 0.000 0.266 171 K C -0.822 175.860 176.600 0.136 0.000 1.043 171 K CA 0.181 56.528 56.287 0.101 0.000 0.758 171 K CB -2.483 30.077 32.500 0.100 0.000 1.260 171 K HN 0.292 nan 8.250 nan 0.000 0.481 172 c N 1.643 120.301 118.600 0.097 0.000 2.644 172 c HA 0.240 4.810 4.570 0.000 0.000 0.417 172 c C 0.659 174.588 174.090 -0.268 0.000 1.304 172 c CA -0.500 55.817 56.329 -0.019 0.000 2.035 172 c CB 0.189 42.703 42.510 0.008 0.000 2.673 172 c HN 0.286 nan 8.230 nan 0.000 0.602 173 E N 1.153 120.875 120.200 -0.796 0.000 2.266 173 E HA 0.518 4.868 4.350 0.000 0.000 0.268 173 E C -1.354 174.719 176.600 -0.878 0.000 0.879 173 E CA -0.352 55.609 56.400 -0.732 0.000 0.762 173 E CB 1.885 31.130 29.700 -0.758 0.000 1.199 173 E HN 0.636 nan 8.360 nan 0.000 0.422 174 Y N -0.011 120.157 120.300 -0.220 0.000 2.659 174 Y HA 0.404 4.954 4.550 0.000 0.000 0.333 174 Y C 0.099 175.752 175.900 -0.411 0.000 1.064 174 Y CA -0.875 57.025 58.100 -0.334 0.000 1.141 174 Y CB 1.487 39.870 38.460 -0.127 0.000 1.316 174 Y HN 0.312 nan 8.280 nan 0.000 0.509 175 D N -0.448 119.631 120.400 -0.535 0.000 2.714 175 D HA 0.234 4.874 4.640 0.000 0.000 0.264 175 D C -0.533 175.643 176.300 -0.207 0.000 1.231 175 D CA -0.104 53.739 54.000 -0.262 0.000 0.802 175 D CB -0.347 40.398 40.800 -0.091 0.000 1.319 175 D HN 0.630 nan 8.370 nan 0.000 0.528 176 N N -0.189 118.426 118.700 -0.142 0.000 2.223 176 N HA -0.120 4.620 4.740 0.000 0.000 0.185 176 N C 1.775 177.238 175.510 -0.079 0.000 1.016 176 N CA 0.714 53.689 53.050 -0.125 0.000 0.863 176 N CB 0.553 38.971 38.487 -0.115 0.000 0.983 176 N HN 0.126 nan 8.380 nan 0.000 0.429 177 V N 0.953 120.834 119.914 -0.054 0.000 2.233 177 V HA -0.259 3.861 4.120 0.000 0.000 0.247 177 V C 2.195 178.270 176.094 -0.031 0.000 1.050 177 V CA 1.777 64.053 62.300 -0.039 0.000 1.010 177 V CB -0.619 31.187 31.823 -0.028 0.000 0.637 177 V HN 0.299 nan 8.190 nan 0.000 0.444 178 S N -0.279 115.409 115.700 -0.020 0.000 2.370 178 S HA -0.158 4.312 4.470 0.000 0.000 0.226 178 S C 1.929 176.529 174.600 -0.000 0.000 1.033 178 S CA 1.494 59.675 58.200 -0.032 0.000 1.011 178 S CB -0.406 62.760 63.200 -0.056 0.000 0.852 178 S HN 0.462 nan 8.310 nan 0.000 0.457 179 L N 1.289 122.541 121.223 0.049 0.000 2.017 179 L HA -0.143 4.197 4.340 0.000 0.000 0.208 179 L C 2.210 179.096 176.870 0.026 0.000 1.073 179 L CA 1.610 56.500 54.840 0.084 0.000 0.745 179 L CB -0.331 41.739 42.059 0.019 0.000 0.894 179 L HN 0.312 nan 8.230 nan 0.000 0.432 180 K N -0.432 119.957 120.400 -0.018 0.000 2.097 180 K HA -0.134 4.186 4.320 0.000 0.000 0.205 180 K C 2.091 178.684 176.600 -0.011 0.000 1.050 180 K CA 1.616 57.888 56.287 -0.026 0.000 0.938 180 K CB -0.121 32.348 32.500 -0.051 0.000 0.718 180 K HN 0.423 nan 8.250 nan 0.000 0.442 181 S N 1.063 116.754 115.700 -0.015 0.000 2.453 181 S HA -0.015 4.455 4.470 0.000 0.000 0.231 181 S C 1.914 176.512 174.600 -0.004 0.000 1.005 181 S CA 0.489 58.680 58.200 -0.014 0.000 0.949 181 S CB -0.370 62.815 63.200 -0.024 0.000 0.774 181 S HN 0.178 nan 8.310 nan 0.000 0.510 182 L N 0.376 121.601 121.223 0.003 0.000 2.353 182 L HA 0.004 4.344 4.340 0.000 0.000 0.220 182 L C 2.083 178.980 176.870 0.044 0.000 1.133 182 L CA 0.304 55.157 54.840 0.022 0.000 0.798 182 L CB -0.540 41.548 42.059 0.048 0.000 0.922 182 L HN 0.307 nan 8.230 nan 0.000 0.445 183 L N 0.058 121.307 121.223 0.042 0.000 2.261 183 L HA -0.188 4.152 4.340 0.000 0.000 0.216 183 L C 2.612 179.506 176.870 0.039 0.000 1.114 183 L CA 2.237 57.106 54.840 0.048 0.000 0.777 183 L CB -1.186 40.896 42.059 0.038 0.000 0.910 183 L HN 0.441 nan 8.230 nan 0.000 0.440 184 T N -4.787 109.782 114.554 0.026 0.000 3.107 184 T HA 0.089 4.440 4.350 0.000 0.000 0.249 184 T C 0.912 175.626 174.700 0.023 0.000 1.096 184 T CA -0.190 61.922 62.100 0.021 0.000 1.012 184 T CB 0.309 69.183 68.868 0.011 0.000 0.977 184 T HN -0.015 nan 8.240 nan 0.000 0.527 185 K N 0.000 120.418 120.400 0.030 0.000 2.780 185 K HA 0.000 4.320 4.320 0.000 0.000 0.191 185 K CA 0.000 56.306 56.287 0.031 0.000 0.838 185 K CB 0.000 32.515 32.500 0.025 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543