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 3ery_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.087 3.960 0.212 0.000 0.244 1 G C 0.000 174.741 174.900 -0.266 0.000 0.946 1 G CA 0.000 45.021 45.100 -0.131 0.000 0.502 2 P HA 0.373 nan 4.420 nan 0.000 0.269 2 P C -0.812 176.192 177.300 -0.493 0.000 1.215 2 P CA 0.179 63.141 63.100 -0.231 0.000 0.780 2 P CB 0.430 32.056 31.700 -0.123 0.000 0.898 3 H N -0.855 118.227 119.070 0.020 0.000 3.016 3 H HA 0.578 5.261 4.556 0.210 0.000 0.362 3 H C -0.544 174.809 175.328 0.042 0.000 1.233 3 H CA -0.509 55.551 56.048 0.020 0.000 1.124 3 H CB 2.206 31.976 29.762 0.014 0.000 1.850 3 H HN 0.477 nan 8.280 nan 0.000 0.549 4 S N 1.186 116.994 115.700 0.181 0.000 2.579 4 S HA 0.683 5.280 4.470 0.212 0.000 0.272 4 S C -0.812 173.857 174.600 0.116 0.000 1.141 4 S CA -0.947 57.337 58.200 0.140 0.000 0.843 4 S CB 2.859 66.125 63.200 0.110 0.000 1.122 4 S HN 0.594 nan 8.310 nan 0.000 0.468 5 M N 1.978 121.649 119.600 0.119 0.000 2.324 5 M HA 0.636 5.243 4.480 0.212 0.000 0.288 5 M C -1.837 174.490 176.300 0.046 0.000 1.097 5 M CA -0.328 55.023 55.300 0.085 0.000 0.928 5 M CB 1.689 34.382 32.600 0.154 0.000 1.648 5 M HN 0.794 nan 8.290 nan 0.000 0.460 6 R N 3.307 123.776 120.500 -0.053 0.000 2.673 6 R HA 0.528 4.995 4.340 0.212 0.000 0.281 6 R C -2.145 173.935 176.300 -0.368 0.000 0.991 6 R CA -0.575 55.412 56.100 -0.188 0.000 0.896 6 R CB 2.056 32.252 30.300 -0.172 0.000 1.201 6 R HN 0.767 nan 8.270 nan 0.000 0.457 7 Y N 1.069 121.109 120.300 -0.433 0.000 2.391 7 Y HA 0.425 5.098 4.550 0.206 0.000 0.341 7 Y C -0.724 174.938 175.900 -0.396 0.000 0.965 7 Y CA -0.679 57.201 58.100 -0.366 0.000 1.067 7 Y CB 2.087 40.114 38.460 -0.721 0.000 1.199 7 Y HN 0.411 nan 8.280 nan 0.000 0.450 8 Y N 1.870 122.289 120.300 0.199 0.000 2.328 8 Y HA 0.453 5.126 4.550 0.205 0.000 0.336 8 Y C -0.412 175.570 175.900 0.136 0.000 0.960 8 Y CA -1.047 57.153 58.100 0.166 0.000 1.134 8 Y CB 1.614 40.170 38.460 0.161 0.000 1.166 8 Y HN 0.469 nan 8.280 nan 0.000 0.464 9 E N 1.948 122.315 120.200 0.279 0.000 2.210 9 E HA 0.550 5.027 4.350 0.212 0.000 0.266 9 E C -0.970 175.620 176.600 -0.016 0.000 0.883 9 E CA -0.960 55.509 56.400 0.115 0.000 0.761 9 E CB 2.246 32.175 29.700 0.380 0.000 1.156 9 E HN 0.574 nan 8.360 nan 0.000 0.412 10 T N -1.056 113.351 114.554 -0.244 0.000 2.916 10 T HA 0.753 5.230 4.350 0.212 0.000 0.298 10 T C -0.896 173.641 174.700 -0.272 0.000 1.031 10 T CA -0.900 61.087 62.100 -0.189 0.000 0.993 10 T CB 1.699 70.535 68.868 -0.054 0.000 1.045 10 T HN 0.442 nan 8.240 nan 0.000 0.454 11 A N 2.442 125.150 122.820 -0.187 0.000 2.335 11 A HA 0.745 5.192 4.320 0.212 0.000 0.304 11 A C -0.141 177.489 177.584 0.075 0.000 1.118 11 A CA -0.830 51.195 52.037 -0.020 0.000 0.757 11 A CB 1.352 20.367 19.000 0.026 0.000 1.188 11 A HN 0.873 nan 8.150 nan 0.000 0.460 12 T N 2.439 117.033 114.554 0.066 0.000 2.815 12 T HA 0.504 4.981 4.350 0.212 0.000 0.289 12 T C 0.497 175.234 174.700 0.063 0.000 1.000 12 T CA -0.220 61.916 62.100 0.060 0.000 0.958 12 T CB 1.019 69.898 68.868 0.018 0.000 0.944 12 T HN 0.960 nan 8.240 nan 0.000 0.442 13 S N 3.744 119.493 115.700 0.082 0.000 2.593 13 S HA 0.515 5.112 4.470 0.212 0.000 0.269 13 S C 0.092 174.708 174.600 0.026 0.000 1.334 13 S CA -0.941 57.301 58.200 0.070 0.000 1.015 13 S CB 0.640 63.907 63.200 0.111 0.000 0.912 13 S HN 0.834 nan 8.310 nan 0.000 0.541 14 R N 0.663 121.176 120.500 0.021 0.000 2.750 14 R HA 0.506 4.973 4.340 0.212 0.000 0.281 14 R C -0.582 175.717 176.300 -0.002 0.000 0.972 14 R CA -1.010 55.090 56.100 -0.000 0.000 0.912 14 R CB 1.341 31.643 30.300 0.003 0.000 1.187 14 R HN 0.778 nan 8.270 nan 0.000 0.464 15 R N 1.047 121.538 120.500 -0.016 0.000 2.543 15 R HA 0.340 4.807 4.340 0.212 0.000 0.277 15 R C 0.166 176.464 176.300 -0.004 0.000 1.074 15 R CA 1.534 57.627 56.100 -0.011 0.000 1.076 15 R CB 0.368 30.654 30.300 -0.022 0.000 0.993 15 R HN 0.975 nan 8.270 nan 0.000 0.459 16 G N 2.544 111.344 108.800 0.001 0.000 2.508 16 G HA2 -0.225 3.862 3.960 0.212 0.000 0.220 16 G HA3 -0.225 3.862 3.960 0.212 0.000 0.220 16 G C -0.803 174.100 174.900 0.005 0.000 1.287 16 G CA -0.347 44.753 45.100 0.001 0.000 0.916 16 G HN 0.559 nan 8.290 nan 0.000 0.574 17 L N 1.083 122.308 121.223 0.003 0.000 2.357 17 L HA 0.705 5.172 4.340 0.212 0.000 0.273 17 L C 0.974 177.848 176.870 0.007 0.000 1.080 17 L CA 0.003 54.846 54.840 0.005 0.000 0.803 17 L CB 1.048 43.108 42.059 0.003 0.000 1.174 17 L HN 2.329 nan 8.230 nan 0.000 0.443 18 G N 0.924 109.730 108.800 0.010 0.000 2.764 18 G HA2 -0.030 4.057 3.960 0.212 0.000 0.678 18 G HA3 -0.030 4.057 3.960 0.212 0.000 0.678 18 G C -1.051 173.861 174.900 0.020 0.000 1.341 18 G CA -0.926 44.182 45.100 0.013 0.000 0.836 18 G HN 0.414 nan 8.290 nan 0.000 0.632 19 E N 0.830 121.046 120.200 0.026 0.000 2.391 19 E HA 0.357 4.834 4.350 0.212 0.000 0.255 19 E C -1.884 174.745 176.600 0.048 0.000 1.187 19 E CA -1.102 55.319 56.400 0.036 0.000 0.941 19 E CB 0.372 30.096 29.700 0.040 0.000 1.010 19 E HN 0.274 nan 8.360 nan 0.000 0.458 20 P HA 0.030 nan 4.420 nan 0.000 0.269 20 P C -0.170 177.188 177.300 0.097 0.000 1.215 20 P CA 0.031 63.179 63.100 0.080 0.000 0.780 20 P CB 0.460 32.221 31.700 0.102 0.000 0.898 21 R N 3.353 123.901 120.500 0.080 0.000 2.210 21 R HA 0.195 4.662 4.340 0.212 0.000 0.338 21 R C -1.316 175.051 176.300 0.112 0.000 1.062 21 R CA -0.297 55.847 56.100 0.075 0.000 0.902 21 R CB -0.968 29.347 30.300 0.025 0.000 1.050 21 R HN 0.543 nan 8.270 nan 0.000 0.461 22 Y N 2.946 123.260 120.300 0.023 0.000 2.360 22 Y HA 0.410 5.085 4.550 0.209 0.000 0.337 22 Y C -0.565 175.373 175.900 0.063 0.000 1.039 22 Y CA -0.321 57.785 58.100 0.009 0.000 1.109 22 Y CB 1.557 40.051 38.460 0.055 0.000 1.201 22 Y HN 0.636 nan 8.280 nan 0.000 0.458 23 T N 1.842 115.949 114.554 -0.746 0.000 2.933 23 T HA 0.570 5.047 4.350 0.212 0.000 0.305 23 T C -1.149 173.148 174.700 -0.671 0.000 1.092 23 T CA -0.892 60.886 62.100 -0.537 0.000 1.008 23 T CB 1.459 70.186 68.868 -0.235 0.000 1.102 23 T HN 0.609 nan 8.240 nan 0.000 0.469 24 S N 1.440 116.943 115.700 -0.329 0.000 2.614 24 S HA 0.724 5.321 4.470 0.212 0.000 0.288 24 S C -1.345 173.323 174.600 0.112 0.000 1.137 24 S CA -0.602 57.553 58.200 -0.076 0.000 0.992 24 S CB 1.381 64.593 63.200 0.020 0.000 1.026 24 S HN 1.193 nan 8.310 nan 0.000 0.486 25 V N 4.470 124.474 119.914 0.150 0.000 2.760 25 V HA 0.915 5.162 4.120 0.212 0.000 0.309 25 V C 0.130 176.211 176.094 -0.022 0.000 1.077 25 V CA 0.080 62.392 62.300 0.021 0.000 0.910 25 V CB 1.621 33.393 31.823 -0.086 0.000 1.008 25 V HN 1.036 nan 8.190 nan 0.000 0.424 26 G N 4.571 113.172 108.800 -0.333 0.000 2.432 26 G HA2 0.716 4.803 3.960 0.212 0.000 0.331 26 G HA3 0.716 4.803 3.960 0.212 0.000 0.331 26 G C -1.989 172.690 174.900 -0.367 0.000 1.170 26 G CA -0.512 44.245 45.100 -0.572 0.000 0.943 26 G HN 0.664 nan 8.290 nan 0.000 0.483 27 Y N -0.358 120.014 120.300 0.120 0.000 2.477 27 Y HA 0.507 5.185 4.550 0.213 0.000 0.347 27 Y C -0.244 175.704 175.900 0.080 0.000 0.981 27 Y CA -0.867 57.372 58.100 0.233 0.000 1.033 27 Y CB 2.916 41.461 38.460 0.141 0.000 1.245 27 Y HN 0.351 nan 8.280 nan 0.000 0.455 28 V N 3.509 123.501 119.914 0.129 0.000 2.378 28 V HA 0.270 4.517 4.120 0.212 0.000 0.288 28 V C -0.268 175.873 176.094 0.080 0.000 1.016 28 V CA -0.486 61.776 62.300 -0.064 0.000 0.840 28 V CB 1.259 32.917 31.823 -0.276 0.000 0.994 28 V HN 1.001 nan 8.190 nan 0.000 0.431 29 D N 2.568 123.021 120.400 0.089 0.000 2.845 29 D HA -0.201 4.566 4.640 0.212 0.000 0.167 29 D C 0.663 177.014 176.300 0.086 0.000 1.672 29 D CA 2.313 56.372 54.000 0.099 0.000 1.924 29 D CB -0.366 40.498 40.800 0.106 0.000 1.372 29 D HN 0.861 nan 8.370 nan 0.000 0.423 30 D N -1.264 119.213 120.400 0.129 0.000 4.435 30 D HA -0.026 4.741 4.640 0.212 0.000 0.099 30 D C -0.819 175.617 176.300 0.227 0.000 0.404 30 D CA -0.047 54.023 54.000 0.116 0.000 0.576 30 D CB -0.354 40.469 40.800 0.038 0.000 1.642 30 D HN 0.217 nan 8.370 nan 0.000 0.055 31 K N 1.408 121.998 120.400 0.316 0.000 2.463 31 K HA 0.273 4.720 4.320 0.212 0.000 0.255 31 K C -0.151 176.674 176.600 0.375 0.000 0.942 31 K CA -0.550 55.933 56.287 0.327 0.000 0.814 31 K CB 2.736 35.395 32.500 0.265 0.000 1.122 31 K HN -0.009 nan 8.250 nan 0.000 0.425 32 E N 2.950 123.305 120.200 0.259 0.000 2.465 32 E HA -0.061 4.416 4.350 0.212 0.000 0.260 32 E C -0.281 176.366 176.600 0.079 0.000 0.980 32 E CA 0.196 56.537 56.400 -0.097 0.000 0.927 32 E CB 0.350 29.908 29.700 -0.236 0.000 0.934 32 E HN 0.570 nan 8.360 nan 0.000 0.459 33 F N 3.178 122.978 119.950 -0.250 0.000 2.876 33 F HA 0.381 5.033 4.527 0.208 0.000 0.344 33 F C -0.655 174.995 175.800 -0.249 0.000 1.029 33 F CA -0.473 57.344 58.000 -0.304 0.000 1.154 33 F CB 0.418 39.180 39.000 -0.398 0.000 1.040 33 F HN 0.228 nan 8.300 nan 0.000 0.576 34 V N 1.422 120.840 119.914 -0.827 0.000 3.087 34 V HA 0.720 4.967 4.120 0.212 0.000 0.306 34 V C -1.541 174.419 176.094 -0.223 0.000 1.187 34 V CA -0.675 61.308 62.300 -0.528 0.000 0.999 34 V CB 2.445 33.786 31.823 -0.804 0.000 1.049 34 V HN 0.426 nan 8.190 nan 0.000 0.431 35 R N 3.960 124.511 120.500 0.084 0.000 2.594 35 R HA 0.537 5.004 4.340 0.212 0.000 0.265 35 R C -2.599 173.851 176.300 0.250 0.000 1.070 35 R CA -0.467 55.717 56.100 0.139 0.000 0.909 35 R CB 2.026 32.303 30.300 -0.038 0.000 1.243 35 R HN 0.687 nan 8.270 nan 0.000 0.455 36 F N 2.101 122.015 119.950 -0.060 0.000 2.556 36 F HA 0.497 5.151 4.527 0.212 0.000 0.314 36 F C -1.508 174.170 175.800 -0.205 0.000 1.106 36 F CA -0.510 57.337 58.000 -0.256 0.000 0.911 36 F CB 2.207 40.801 39.000 -0.678 0.000 1.190 36 F HN 0.595 nan 8.300 nan 0.000 0.448 37 D N 2.109 122.034 120.400 -0.791 0.000 2.736 37 D HA 0.224 4.991 4.640 0.212 0.000 0.243 37 D C 0.197 176.163 176.300 -0.557 0.000 1.304 37 D CA -0.062 53.668 54.000 -0.451 0.000 0.934 37 D CB 1.889 42.513 40.800 -0.293 0.000 1.382 37 D HN 0.490 nan 8.370 nan 0.000 0.571 38 S N 1.871 117.491 115.700 -0.134 0.000 2.402 38 S HA -0.146 4.451 4.470 0.212 0.000 0.229 38 S C 1.014 175.585 174.600 -0.048 0.000 1.021 38 S CA 0.793 59.012 58.200 0.031 0.000 0.974 38 S CB 0.079 63.442 63.200 0.270 0.000 0.800 38 S HN 0.395 nan 8.310 nan 0.000 0.484 39 D N 2.278 122.639 120.400 -0.066 0.000 2.352 39 D HA 0.512 5.279 4.640 0.212 0.000 0.236 39 D C 0.484 176.728 176.300 -0.094 0.000 1.148 39 D CA 0.202 54.167 54.000 -0.059 0.000 0.844 39 D CB 0.210 40.986 40.800 -0.040 0.000 0.933 39 D HN 0.590 nan 8.370 nan 0.000 0.507 40 A N 0.332 123.061 122.820 -0.150 0.000 2.304 40 A HA 0.217 4.664 4.320 0.212 0.000 0.271 40 A C 1.495 179.010 177.584 -0.115 0.000 1.091 40 A CA -0.324 51.619 52.037 -0.156 0.000 0.812 40 A CB 0.823 19.680 19.000 -0.238 0.000 1.056 40 A HN -0.027 nan 8.150 nan 0.000 0.489 41 E N 0.842 120.985 120.200 -0.096 0.000 2.110 41 E HA -0.117 4.360 4.350 0.212 0.000 0.193 41 E C -0.189 176.369 176.600 -0.070 0.000 0.988 41 E CA 1.649 58.008 56.400 -0.070 0.000 0.804 41 E CB 0.035 29.698 29.700 -0.061 0.000 0.745 41 E HN 0.597 nan 8.360 nan 0.000 0.458 42 N N 0.920 119.564 118.700 -0.094 0.000 2.716 42 N HA 0.223 5.090 4.740 0.212 0.000 0.253 42 N C -2.750 172.676 175.510 -0.140 0.000 1.170 42 N CA -1.370 51.629 53.050 -0.085 0.000 0.807 42 N CB 1.687 40.134 38.487 -0.066 0.000 1.183 42 N HN -0.030 nan 8.380 nan 0.000 0.524 43 P HA 0.032 nan 4.420 nan 0.000 0.260 43 P C -0.201 176.970 177.300 -0.215 0.000 1.207 43 P CA 0.492 63.386 63.100 -0.344 0.000 0.780 43 P CB 0.316 31.909 31.700 -0.178 0.000 0.789 44 R N 1.715 122.001 120.500 -0.357 0.000 2.765 44 R HA 0.371 4.838 4.340 0.212 0.000 0.277 44 R C -1.443 174.952 176.300 0.158 0.000 1.028 44 R CA -0.985 55.170 56.100 0.092 0.000 0.860 44 R CB 0.207 30.567 30.300 0.100 0.000 1.270 44 R HN 0.012 nan 8.270 nan 0.000 0.484 45 Y N 1.066 121.600 120.300 0.390 0.000 2.359 45 Y HA 0.326 5.001 4.550 0.209 0.000 0.330 45 Y C -0.033 175.945 175.900 0.131 0.000 1.143 45 Y CA 0.333 58.644 58.100 0.351 0.000 1.318 45 Y CB 1.139 39.868 38.460 0.448 0.000 1.234 45 Y HN 0.559 nan 8.280 nan 0.000 0.522 46 E N 4.898 125.210 120.200 0.187 0.000 2.366 46 E HA 0.309 4.786 4.350 0.212 0.000 0.278 46 E C -2.748 173.629 176.600 -0.371 0.000 0.923 46 E CA -2.326 53.869 56.400 -0.342 0.000 0.761 46 E CB 2.354 31.904 29.700 -0.251 0.000 1.231 46 E HN 0.275 nan 8.360 nan 0.000 0.443 47 P HA -0.001 nan 4.420 nan 0.000 0.271 47 P C -0.408 176.747 177.300 -0.241 0.000 1.218 47 P CA -0.003 62.908 63.100 -0.314 0.000 0.780 47 P CB 1.050 32.558 31.700 -0.320 0.000 0.901 48 Q N 0.543 120.220 119.800 -0.206 0.000 2.246 48 Q HA 0.196 4.663 4.340 0.212 0.000 0.222 48 Q C 0.464 176.374 176.000 -0.151 0.000 0.851 48 Q CA 0.267 55.971 55.803 -0.164 0.000 0.945 48 Q CB 0.589 29.240 28.738 -0.146 0.000 1.122 48 Q HN 0.485 nan 8.270 nan 0.000 0.508 49 V N -4.035 115.739 119.914 -0.235 0.000 2.971 49 V HA 0.452 4.699 4.120 0.212 0.000 0.309 49 V C -2.423 173.503 176.094 -0.280 0.000 1.130 49 V CA -2.048 60.110 62.300 -0.236 0.000 0.964 49 V CB 2.021 33.673 31.823 -0.285 0.000 1.029 49 V HN -0.271 nan 8.190 nan 0.000 0.427 50 P HA -0.148 nan 4.420 nan 0.000 0.218 50 P C 1.306 178.630 177.300 0.040 0.000 1.154 50 P CA 2.579 65.675 63.100 -0.006 0.000 0.872 50 P CB -0.083 31.665 31.700 0.079 0.000 0.790 51 W N -2.866 118.472 121.300 0.063 0.000 2.848 51 W HA 0.114 4.899 4.660 0.209 0.000 0.241 51 W C 0.648 177.235 176.519 0.114 0.000 1.289 51 W CA 0.377 57.764 57.345 0.070 0.000 1.396 51 W CB -1.229 28.260 29.460 0.047 0.000 1.138 51 W HN -0.001 nan 8.180 nan 0.000 0.677 52 M N 0.773 120.234 119.600 -0.232 0.000 2.337 52 M HA 0.050 4.657 4.480 0.212 0.000 0.256 52 M C 1.630 178.042 176.300 0.188 0.000 1.075 52 M CA 0.596 55.844 55.300 -0.085 0.000 1.024 52 M CB -0.242 32.221 32.600 -0.228 0.000 1.429 52 M HN 0.098 nan 8.290 nan 0.000 0.497 53 E N 1.232 121.487 120.200 0.092 0.000 2.502 53 E HA -0.109 4.368 4.350 0.212 0.000 0.194 53 E C 1.128 177.829 176.600 0.168 0.000 1.062 53 E CA 0.306 56.770 56.400 0.108 0.000 0.867 53 E CB 0.331 30.044 29.700 0.021 0.000 0.888 53 E HN 0.604 nan 8.360 nan 0.000 0.510 54 Q N 0.304 120.205 119.800 0.169 0.000 2.282 54 Q HA 0.118 4.585 4.340 0.212 0.000 0.205 54 Q C -0.380 175.697 176.000 0.128 0.000 0.915 54 Q CA 0.106 55.995 55.803 0.143 0.000 0.949 54 Q CB 0.309 29.128 28.738 0.134 0.000 1.035 54 Q HN -0.010 nan 8.270 nan 0.000 0.484 55 E N 1.606 121.912 120.200 0.177 0.000 2.216 55 E HA 0.324 4.801 4.350 0.212 0.000 0.279 55 E C 0.134 176.859 176.600 0.209 0.000 0.997 55 E CA -0.377 56.032 56.400 0.015 0.000 0.817 55 E CB 1.488 30.897 29.700 -0.485 0.000 1.096 55 E HN 0.365 nan 8.360 nan 0.000 0.393 56 G N 3.111 111.997 108.800 0.143 0.000 2.647 56 G HA2 0.031 4.118 3.960 0.212 0.000 0.234 56 G HA3 0.031 4.118 3.960 0.212 0.000 0.234 56 G C -1.586 173.515 174.900 0.334 0.000 1.252 56 G CA -0.768 44.458 45.100 0.211 0.000 0.846 56 G HN 0.315 nan 8.290 nan 0.000 0.589 57 P HA -0.075 nan 4.420 nan 0.000 0.217 57 P C 1.692 179.168 177.300 0.294 0.000 1.150 57 P CA 0.706 64.001 63.100 0.326 0.000 0.832 57 P CB 0.336 32.157 31.700 0.201 0.000 0.787 58 E N -1.449 118.879 120.200 0.214 0.000 2.204 58 E HA -0.184 4.293 4.350 0.212 0.000 0.194 58 E C 1.820 178.504 176.600 0.139 0.000 0.989 58 E CA 0.810 57.305 56.400 0.158 0.000 0.824 58 E CB -0.660 29.115 29.700 0.125 0.000 0.756 58 E HN 0.307 nan 8.360 nan 0.000 0.477 59 Y N -0.577 119.731 120.300 0.013 0.000 2.114 59 Y HA -0.247 4.429 4.550 0.211 0.000 0.284 59 Y C 1.816 177.586 175.900 -0.217 0.000 1.143 59 Y CA 2.152 60.155 58.100 -0.161 0.000 1.135 59 Y CB -0.687 37.579 38.460 -0.324 0.000 0.980 59 Y HN 0.007 nan 8.280 nan 0.000 0.499 60 W N 0.601 121.983 121.300 0.137 0.000 2.519 60 W HA -0.049 4.738 4.660 0.211 0.000 0.266 60 W C 2.332 178.874 176.519 0.038 0.000 1.253 60 W CA 0.748 58.127 57.345 0.056 0.000 1.274 60 W CB -0.065 29.502 29.460 0.178 0.000 1.114 60 W HN 0.068 nan 8.180 nan 0.000 0.596 61 E N 0.886 121.213 120.200 0.212 0.000 2.021 61 E HA -0.140 4.337 4.350 0.212 0.000 0.189 61 E C 2.228 178.870 176.600 0.070 0.000 0.980 61 E CA 1.402 57.891 56.400 0.148 0.000 0.803 61 E CB -0.381 29.394 29.700 0.125 0.000 0.766 61 E HN 0.422 nan 8.360 nan 0.000 0.449 62 R N 0.347 120.849 120.500 0.003 0.000 2.120 62 R HA -0.062 4.405 4.340 0.212 0.000 0.234 62 R C 2.266 178.518 176.300 -0.079 0.000 1.123 62 R CA 1.284 57.361 56.100 -0.037 0.000 0.975 62 R CB -0.592 29.676 30.300 -0.053 0.000 0.866 62 R HN 0.081 nan 8.270 nan 0.000 0.446 63 I N 1.578 122.056 120.570 -0.153 0.000 2.353 63 I HA -0.133 4.164 4.170 0.212 0.000 0.248 63 I C 1.532 177.742 176.117 0.155 0.000 1.119 63 I CA 1.536 62.747 61.300 -0.148 0.000 1.417 63 I CB -0.107 37.589 38.000 -0.507 0.000 1.078 63 I HN 0.179 nan 8.210 nan 0.000 0.421 64 T N 0.493 115.167 114.554 0.200 0.000 2.915 64 T HA -0.128 4.349 4.350 0.212 0.000 0.269 64 T C 1.805 176.516 174.700 0.019 0.000 1.071 64 T CA 0.944 63.156 62.100 0.186 0.000 1.132 64 T CB -0.092 68.929 68.868 0.255 0.000 0.878 64 T HN 0.368 nan 8.240 nan 0.000 0.479 65 Q N 0.615 120.424 119.800 0.015 0.000 2.119 65 Q HA -0.024 4.443 4.340 0.212 0.000 0.201 65 Q C 2.631 178.589 176.000 -0.070 0.000 0.972 65 Q CA 0.935 56.725 55.803 -0.021 0.000 0.847 65 Q CB -0.716 28.015 28.738 -0.012 0.000 0.903 65 Q HN 0.422 nan 8.270 nan 0.000 0.433 66 V N 1.525 121.395 119.914 -0.073 0.000 2.343 66 V HA -0.275 3.972 4.120 0.212 0.000 0.247 66 V C 2.479 178.476 176.094 -0.163 0.000 1.051 66 V CA 1.690 63.932 62.300 -0.096 0.000 1.036 66 V CB -1.253 30.522 31.823 -0.080 0.000 0.654 66 V HN 0.312 nan 8.190 nan 0.000 0.451 67 A N 0.246 122.902 122.820 -0.275 0.000 1.859 67 A HA -0.287 4.160 4.320 0.212 0.000 0.218 67 A C 2.285 179.555 177.584 -0.524 0.000 1.209 67 A CA 2.246 53.908 52.037 -0.625 0.000 0.639 67 A CB -0.610 17.522 19.000 -1.447 0.000 0.835 67 A HN 0.427 nan 8.150 nan 0.000 0.450 68 K N -0.674 119.519 120.400 -0.345 0.000 2.074 68 K HA -0.158 4.289 4.320 0.212 0.000 0.209 68 K C 2.104 178.616 176.600 -0.147 0.000 1.048 68 K CA 1.434 57.614 56.287 -0.178 0.000 0.926 68 K CB -1.185 31.279 32.500 -0.061 0.000 0.713 68 K HN 0.537 nan 8.250 nan 0.000 0.444 69 G N 1.349 110.074 108.800 -0.125 0.000 2.421 69 G HA2 -0.253 3.834 3.960 0.212 0.000 0.216 69 G HA3 -0.253 3.834 3.960 0.212 0.000 0.216 69 G C 1.538 176.409 174.900 -0.049 0.000 1.171 69 G CA 0.316 45.375 45.100 -0.070 0.000 0.775 69 G HN 0.231 nan 8.290 nan 0.000 0.543 70 Q N 0.166 119.903 119.800 -0.106 0.000 2.124 70 Q HA -0.070 4.397 4.340 0.212 0.000 0.202 70 Q C 2.349 178.345 176.000 -0.006 0.000 0.977 70 Q CA 1.197 56.989 55.803 -0.017 0.000 0.850 70 Q CB -0.334 28.411 28.738 0.012 0.000 0.901 70 Q HN 0.693 nan 8.270 nan 0.000 0.429 71 E N -0.047 119.905 120.200 -0.413 0.000 2.058 71 E HA -0.201 4.276 4.350 0.212 0.000 0.194 71 E C 1.964 178.525 176.600 -0.066 0.000 0.997 71 E CA 0.797 56.921 56.400 -0.460 0.000 0.801 71 E CB 0.261 29.716 29.700 -0.408 0.000 0.746 71 E HN 0.210 nan 8.360 nan 0.000 0.450 72 Q N -0.002 119.778 119.800 -0.035 0.000 2.167 72 Q HA -0.174 4.293 4.340 0.212 0.000 0.202 72 Q C 1.824 177.826 176.000 0.003 0.000 0.970 72 Q CA 1.115 56.915 55.803 -0.005 0.000 0.855 72 Q CB -0.455 28.280 28.738 -0.005 0.000 0.911 72 Q HN 0.587 nan 8.270 nan 0.000 0.438 73 W N 0.159 121.401 121.300 -0.097 0.000 2.358 73 W HA -0.212 4.571 4.660 0.204 0.000 0.303 73 W C 1.173 177.598 176.519 -0.156 0.000 1.208 73 W CA 0.852 58.110 57.345 -0.145 0.000 1.274 73 W CB -0.922 28.414 29.460 -0.207 0.000 1.138 73 W HN 0.057 nan 8.180 nan 0.000 0.515 74 F N 1.368 121.159 119.950 -0.265 0.000 2.234 74 F HA -0.056 4.593 4.527 0.204 0.000 0.299 74 F C 2.775 178.425 175.800 -0.250 0.000 1.087 74 F CA 2.062 59.905 58.000 -0.262 0.000 1.340 74 F CB -0.644 38.432 39.000 0.126 0.000 1.031 74 F HN -0.198 nan 8.300 nan 0.000 0.500 75 R N -0.387 120.100 120.500 -0.022 0.000 2.062 75 R HA -0.107 4.360 4.340 0.212 0.000 0.231 75 R C 2.166 178.376 176.300 -0.150 0.000 1.136 75 R CA 1.601 57.674 56.100 -0.046 0.000 0.948 75 R CB -0.983 29.301 30.300 -0.026 0.000 0.845 75 R HN 0.135 nan 8.270 nan 0.000 0.430 76 V N 1.837 121.612 119.914 -0.231 0.000 2.343 76 V HA -0.221 4.026 4.120 0.212 0.000 0.247 76 V C 1.261 177.116 176.094 -0.398 0.000 1.051 76 V CA 1.942 64.078 62.300 -0.273 0.000 1.036 76 V CB -0.581 31.087 31.823 -0.257 0.000 0.654 76 V HN 0.367 nan 8.190 nan 0.000 0.451 77 N N -0.357 117.972 118.700 -0.619 0.000 2.457 77 N HA 0.049 4.916 4.740 0.212 0.000 0.180 77 N C 1.605 176.818 175.510 -0.495 0.000 1.050 77 N CA 0.447 53.080 53.050 -0.694 0.000 0.906 77 N CB -0.112 37.683 38.487 -1.152 0.000 0.968 77 N HN 0.371 nan 8.380 nan 0.000 0.445 78 L N 0.397 121.437 121.223 -0.304 0.000 2.056 78 L HA -0.068 4.399 4.340 0.212 0.000 0.207 78 L C 2.216 178.962 176.870 -0.207 0.000 1.078 78 L CA 1.120 55.863 54.840 -0.161 0.000 0.749 78 L CB -0.110 41.954 42.059 0.008 0.000 0.901 78 L HN 0.159 nan 8.230 nan 0.000 0.433 79 R N -0.992 119.385 120.500 -0.204 0.000 2.081 79 R HA -0.124 4.343 4.340 0.212 0.000 0.235 79 R C 2.209 178.343 176.300 -0.277 0.000 1.131 79 R CA 1.791 57.780 56.100 -0.185 0.000 0.960 79 R CB -0.704 29.506 30.300 -0.150 0.000 0.856 79 R HN 0.312 nan 8.270 nan 0.000 0.436 80 T N 1.797 116.111 114.554 -0.400 0.000 2.720 80 T HA -0.085 4.393 4.350 0.212 0.000 0.268 80 T C 1.847 176.079 174.700 -0.780 0.000 1.037 80 T CA 1.051 62.798 62.100 -0.587 0.000 1.144 80 T CB -0.109 68.346 68.868 -0.689 0.000 0.864 80 T HN 0.149 nan 8.240 nan 0.000 0.444 81 L N 0.315 121.119 121.223 -0.697 0.000 2.201 81 L HA 0.026 4.493 4.340 0.212 0.000 0.212 81 L C 2.404 179.121 176.870 -0.254 0.000 1.105 81 L CA 0.756 55.220 54.840 -0.628 0.000 0.775 81 L CB -0.567 40.856 42.059 -1.061 0.000 0.913 81 L HN 0.270 nan 8.230 nan 0.000 0.440 82 L N -0.321 120.774 121.223 -0.215 0.000 2.083 82 L HA -0.145 4.322 4.340 0.212 0.000 0.209 82 L C 2.573 179.428 176.870 -0.025 0.000 1.083 82 L CA 1.411 56.202 54.840 -0.081 0.000 0.752 82 L CB -0.815 41.199 42.059 -0.074 0.000 0.899 82 L HN 0.311 nan 8.230 nan 0.000 0.433 83 G N -1.611 107.139 108.800 -0.084 0.000 2.408 83 G HA2 -0.236 3.851 3.960 0.212 0.000 0.215 83 G HA3 -0.236 3.851 3.960 0.212 0.000 0.215 83 G C 1.312 176.267 174.900 0.091 0.000 1.156 83 G CA 0.116 45.208 45.100 -0.012 0.000 0.793 83 G HN 0.191 nan 8.290 nan 0.000 0.535 84 Y N -0.053 120.167 120.300 -0.132 0.000 2.224 84 Y HA -0.007 4.667 4.550 0.206 0.000 0.289 84 Y C 2.091 177.810 175.900 -0.303 0.000 1.146 84 Y CA 0.056 58.011 58.100 -0.243 0.000 1.182 84 Y CB -0.699 37.552 38.460 -0.347 0.000 0.983 84 Y HN 0.309 nan 8.280 nan 0.000 0.524 85 Y N -0.259 120.120 120.300 0.131 0.000 2.457 85 Y HA 0.106 4.778 4.550 0.204 0.000 0.263 85 Y C 0.881 176.819 175.900 0.063 0.000 1.164 85 Y CA -0.078 58.085 58.100 0.105 0.000 1.274 85 Y CB -0.341 38.206 38.460 0.144 0.000 1.097 85 Y HN 0.082 nan 8.280 nan 0.000 0.523 86 N N 1.666 120.452 118.700 0.144 0.000 2.696 86 N HA -0.244 4.623 4.740 0.212 0.000 0.256 86 N C -0.942 174.627 175.510 0.099 0.000 1.031 86 N CA 0.478 53.583 53.050 0.092 0.000 0.730 86 N CB -0.946 37.583 38.487 0.068 0.000 0.894 86 N HN 0.485 nan 8.380 nan 0.000 0.544 87 Q N 0.131 119.986 119.800 0.091 0.000 2.222 87 Q HA 0.467 4.934 4.340 0.212 0.000 0.252 87 Q C -0.063 175.980 176.000 0.071 0.000 0.926 87 Q CA -0.734 55.115 55.803 0.077 0.000 0.899 87 Q CB 1.119 29.864 28.738 0.012 0.000 1.250 87 Q HN 0.401 nan 8.270 nan 0.000 0.441 88 S N 1.099 116.853 115.700 0.090 0.000 2.560 88 S HA 0.032 4.629 4.470 0.212 0.000 0.284 88 S C 0.880 175.535 174.600 0.091 0.000 1.327 88 S CA -0.039 58.207 58.200 0.077 0.000 1.055 88 S CB 0.995 64.237 63.200 0.072 0.000 0.868 88 S HN 0.790 nan 8.310 nan 0.000 0.506 89 A N 2.494 125.351 122.820 0.062 0.000 2.216 89 A HA 0.196 4.643 4.320 0.212 0.000 0.214 89 A C 1.264 178.887 177.584 0.065 0.000 1.160 89 A CA 0.776 52.849 52.037 0.059 0.000 0.725 89 A CB -0.457 18.563 19.000 0.034 0.000 0.784 89 A HN 0.855 nan 8.150 nan 0.000 0.472 90 G N -0.491 108.348 108.800 0.064 0.000 3.005 90 G HA2 0.543 4.630 3.960 0.212 0.000 0.342 90 G HA3 0.543 4.630 3.960 0.212 0.000 0.342 90 G C -0.026 174.900 174.900 0.044 0.000 1.101 90 G CA 0.261 45.388 45.100 0.045 0.000 1.225 90 G HN 0.950 nan 8.290 nan 0.000 0.462 91 G N -0.386 108.435 108.800 0.035 0.000 2.368 91 G HA2 0.493 4.580 3.960 0.212 0.000 0.293 91 G HA3 0.493 4.580 3.960 0.212 0.000 0.293 91 G C -1.227 173.558 174.900 -0.191 0.000 1.467 91 G CA -0.436 44.624 45.100 -0.067 0.000 0.804 91 G HN 0.476 nan 8.290 nan 0.000 0.535 92 T N -0.084 114.235 114.554 -0.392 0.000 2.824 92 T HA 0.712 5.189 4.350 0.212 0.000 0.280 92 T C -0.789 173.490 174.700 -0.701 0.000 0.995 92 T CA -0.512 61.377 62.100 -0.351 0.000 1.009 92 T CB 0.482 69.236 68.868 -0.190 0.000 0.955 92 T HN 0.500 nan 8.240 nan 0.000 0.452 93 H N 1.999 121.057 119.070 -0.020 0.000 2.961 93 H HA 0.440 5.122 4.556 0.210 0.000 0.371 93 H C -0.815 174.509 175.328 -0.007 0.000 1.190 93 H CA -0.630 55.377 56.048 -0.068 0.000 1.138 93 H CB 2.233 31.987 29.762 -0.012 0.000 1.816 93 H HN 0.509 nan 8.280 nan 0.000 0.551 94 T N 2.620 117.212 114.554 0.063 0.000 2.840 94 T HA 0.256 4.733 4.350 0.212 0.000 0.287 94 T C -0.532 174.310 174.700 0.236 0.000 0.991 94 T CA -0.622 61.547 62.100 0.116 0.000 0.964 94 T CB 1.266 70.161 68.868 0.045 0.000 0.954 94 T HN 0.198 nan 8.240 nan 0.000 0.438 95 L N 4.087 125.518 121.223 0.346 0.000 2.296 95 L HA 0.565 5.032 4.340 0.212 0.000 0.286 95 L C -0.431 176.731 176.870 0.485 0.000 1.023 95 L CA 0.037 55.172 54.840 0.492 0.000 0.812 95 L CB 1.105 43.476 42.059 0.521 0.000 1.223 95 L HN 0.615 nan 8.230 nan 0.000 0.421 96 Q N 4.493 124.593 119.800 0.499 0.000 2.399 96 Q HA 0.647 5.114 4.340 0.212 0.000 0.276 96 Q C -1.145 175.187 176.000 0.554 0.000 1.098 96 Q CA -0.962 55.106 55.803 0.442 0.000 0.827 96 Q CB 2.965 31.882 28.738 0.297 0.000 1.386 96 Q HN 0.598 nan 8.270 nan 0.000 0.443 97 R N 1.675 122.440 120.500 0.442 0.000 2.584 97 R HA 0.527 4.994 4.340 0.212 0.000 0.276 97 R C -1.809 174.582 176.300 0.152 0.000 1.046 97 R CA -0.513 55.697 56.100 0.183 0.000 0.906 97 R CB 1.762 32.230 30.300 0.280 0.000 1.215 97 R HN 0.601 nan 8.270 nan 0.000 0.449 98 M N 5.258 124.861 119.600 0.006 0.000 2.386 98 M HA 0.372 4.979 4.480 0.212 0.000 0.293 98 M C -2.085 174.242 176.300 0.045 0.000 1.120 98 M CA -0.653 54.615 55.300 -0.053 0.000 0.909 98 M CB 1.894 34.429 32.600 -0.108 0.000 1.661 98 M HN 0.743 nan 8.290 nan 0.000 0.452 99 Y N 1.761 122.011 120.300 -0.084 0.000 2.571 99 Y HA 0.906 5.576 4.550 0.200 0.000 0.341 99 Y C -0.631 175.377 175.900 0.180 0.000 1.076 99 Y CA -0.370 57.767 58.100 0.061 0.000 1.029 99 Y CB 1.439 39.919 38.460 0.034 0.000 1.308 99 Y HN 0.911 nan 8.280 nan 0.000 0.461 100 G N -0.227 108.827 108.800 0.423 0.000 2.321 100 G HA2 0.481 4.568 3.960 0.212 0.000 0.296 100 G HA3 0.481 4.568 3.960 0.212 0.000 0.296 100 G C -1.750 173.395 174.900 0.408 0.000 1.287 100 G CA -0.445 44.867 45.100 0.353 0.000 0.846 100 G HN 1.605 nan 8.290 nan 0.000 0.508 101 c N -0.846 117.941 118.600 0.311 0.000 2.888 101 c HA 0.873 5.570 4.570 0.212 0.000 0.308 101 c C -1.456 172.764 174.090 0.215 0.000 1.213 101 c CA -1.252 55.210 56.329 0.222 0.000 1.461 101 c CB 1.669 44.254 42.510 0.125 0.000 1.934 101 c HN 0.686 nan 8.230 nan 0.000 0.474 102 D N 1.183 121.687 120.400 0.174 0.000 2.256 102 D HA 0.690 5.457 4.640 0.212 0.000 0.246 102 D C -0.709 175.644 176.300 0.089 0.000 1.042 102 D CA -0.127 53.964 54.000 0.152 0.000 0.841 102 D CB 2.250 43.147 40.800 0.162 0.000 1.223 102 D HN 0.544 nan 8.370 nan 0.000 0.470 103 V N 1.331 121.301 119.914 0.093 0.000 2.604 103 V HA 0.690 4.937 4.120 0.212 0.000 0.305 103 V C 0.992 177.119 176.094 0.055 0.000 1.043 103 V CA -0.783 61.560 62.300 0.071 0.000 0.888 103 V CB 1.852 33.734 31.823 0.099 0.000 0.995 103 V HN 0.600 nan 8.190 nan 0.000 0.429 104 G N 1.902 110.719 108.800 0.027 0.000 2.535 104 G HA2 0.346 4.433 3.960 0.212 0.000 0.282 104 G HA3 0.346 4.433 3.960 0.212 0.000 0.282 104 G C 1.181 176.090 174.900 0.015 0.000 1.350 104 G CA 0.357 45.462 45.100 0.009 0.000 1.039 104 G HN 0.883 nan 8.290 nan 0.000 0.509 105 S N -0.553 115.146 115.700 -0.001 0.000 2.402 105 S HA -0.156 4.441 4.470 0.212 0.000 0.229 105 S C 1.590 176.198 174.600 0.012 0.000 1.021 105 S CA 1.722 59.925 58.200 0.005 0.000 0.974 105 S CB -0.345 62.849 63.200 -0.010 0.000 0.800 105 S HN 0.667 nan 8.310 nan 0.000 0.484 106 D N 0.819 121.219 120.400 0.000 0.000 2.378 106 D HA 0.241 5.008 4.640 0.212 0.000 0.227 106 D C 1.483 177.773 176.300 -0.016 0.000 1.012 106 D CA 0.726 54.720 54.000 -0.009 0.000 0.905 106 D CB -0.853 39.938 40.800 -0.015 0.000 0.895 106 D HN 0.607 nan 8.370 nan 0.000 0.532 107 G N -0.415 108.384 108.800 -0.002 0.000 2.199 107 G HA2 -0.334 3.753 3.960 0.212 0.000 0.254 107 G HA3 -0.334 3.753 3.960 0.212 0.000 0.254 107 G C 0.379 175.261 174.900 -0.030 0.000 0.982 107 G CA -0.002 45.088 45.100 -0.018 0.000 0.632 107 G HN 0.477 nan 8.290 nan 0.000 0.529 108 R N -0.555 119.931 120.500 -0.023 0.000 2.532 108 R HA 0.671 5.138 4.340 0.212 0.000 0.272 108 R C 0.431 176.722 176.300 -0.015 0.000 1.032 108 R CA -0.897 55.186 56.100 -0.028 0.000 1.089 108 R CB 0.901 31.183 30.300 -0.031 0.000 1.098 108 R HN 0.249 nan 8.270 nan 0.000 0.526 109 L N 2.365 123.575 121.223 -0.022 0.000 2.559 109 L HA -0.029 4.438 4.340 0.212 0.000 0.274 109 L C 0.148 177.005 176.870 -0.022 0.000 1.205 109 L CA 0.931 55.760 54.840 -0.018 0.000 0.907 109 L CB 0.256 42.296 42.059 -0.032 0.000 1.153 109 L HN 0.710 nan 8.230 nan 0.000 0.490 110 L N 3.374 124.588 121.223 -0.015 0.000 2.388 110 L HA 0.297 4.764 4.340 0.212 0.000 0.209 110 L C 0.243 177.081 176.870 -0.053 0.000 1.061 110 L CA -0.090 54.738 54.840 -0.021 0.000 0.834 110 L CB 0.183 42.243 42.059 0.001 0.000 1.029 110 L HN 0.793 nan 8.230 nan 0.000 0.473 111 R N -0.623 119.827 120.500 -0.083 0.000 2.563 111 R HA 0.482 4.949 4.340 0.212 0.000 0.262 111 R C -1.080 175.015 176.300 -0.342 0.000 1.128 111 R CA -0.109 55.860 56.100 -0.218 0.000 0.969 111 R CB 1.269 31.435 30.300 -0.223 0.000 1.251 111 R HN -0.024 nan 8.270 nan 0.000 0.442 112 G N 2.517 111.073 108.800 -0.406 0.000 2.420 112 G HA2 0.625 4.712 3.960 0.212 0.000 0.331 112 G HA3 0.625 4.712 3.960 0.212 0.000 0.331 112 G C -1.601 172.998 174.900 -0.501 0.000 1.168 112 G CA -0.379 44.534 45.100 -0.311 0.000 0.936 112 G HN 0.361 nan 8.290 nan 0.000 0.479 113 Y N -0.327 120.026 120.300 0.089 0.000 2.462 113 Y HA 0.612 5.256 4.550 0.158 0.000 0.346 113 Y C -0.040 175.926 175.900 0.110 0.000 0.976 113 Y CA -1.026 57.125 58.100 0.085 0.000 1.044 113 Y CB 3.054 41.557 38.460 0.071 0.000 1.230 113 Y HN 0.537 nan 8.280 nan 0.000 0.455 114 E N 2.822 123.160 120.200 0.230 0.000 2.712 114 E HA 0.207 4.684 4.350 0.212 0.000 0.372 114 E C -1.800 174.939 176.600 0.231 0.000 1.058 114 E CA -0.497 55.981 56.400 0.130 0.000 0.747 114 E CB 0.494 30.211 29.700 0.029 0.000 1.596 114 E HN 0.638 nan 8.360 nan 0.000 0.380 115 Q N 2.230 122.090 119.800 0.100 0.000 2.389 115 Q HA 0.648 5.115 4.340 0.212 0.000 0.277 115 Q C -1.024 174.993 176.000 0.028 0.000 1.082 115 Q CA -0.981 54.966 55.803 0.241 0.000 0.810 115 Q CB 1.769 30.676 28.738 0.281 0.000 1.374 115 Q HN 0.208 nan 8.270 nan 0.000 0.422 116 F N 0.257 120.438 119.950 0.384 0.000 2.546 116 F HA 0.851 5.493 4.527 0.192 0.000 0.320 116 F C -0.245 175.791 175.800 0.394 0.000 1.076 116 F CA -0.912 57.328 58.000 0.401 0.000 0.928 116 F CB 2.520 41.775 39.000 0.425 0.000 1.189 116 F HN 0.801 nan 8.300 nan 0.000 0.465 117 A N 1.847 124.993 122.820 0.543 0.000 2.435 117 A HA 0.737 5.184 4.320 0.212 0.000 0.304 117 A C -2.414 175.431 177.584 0.436 0.000 1.064 117 A CA -0.634 51.663 52.037 0.434 0.000 0.727 117 A CB 1.369 20.554 19.000 0.309 0.000 1.284 117 A HN 0.686 nan 8.150 nan 0.000 0.415 118 Y N 1.296 121.718 120.300 0.203 0.000 2.346 118 Y HA 0.445 5.117 4.550 0.203 0.000 0.332 118 Y C -0.391 175.538 175.900 0.048 0.000 0.985 118 Y CA -1.046 57.108 58.100 0.090 0.000 1.112 118 Y CB 1.198 39.652 38.460 -0.010 0.000 1.170 118 Y HN 0.888 nan 8.280 nan 0.000 0.447 119 D N 4.407 124.600 120.400 -0.345 0.000 2.708 119 D HA -0.178 4.589 4.640 0.212 0.000 0.236 119 D C 1.196 177.427 176.300 -0.115 0.000 1.146 119 D CA 2.011 55.826 54.000 -0.308 0.000 0.662 119 D CB -1.190 39.302 40.800 -0.513 0.000 1.059 119 D HN 1.285 nan 8.370 nan 0.000 0.428 120 G N -1.949 106.843 108.800 -0.013 0.000 2.162 120 G HA2 -0.353 3.734 3.960 0.212 0.000 0.260 120 G HA3 -0.353 3.734 3.960 0.212 0.000 0.260 120 G C 0.481 175.420 174.900 0.064 0.000 0.976 120 G CA 0.423 45.541 45.100 0.030 0.000 0.655 120 G HN 0.643 nan 8.290 nan 0.000 0.533 121 C N 0.924 120.278 119.300 0.090 0.000 2.456 121 C HA 0.625 5.212 4.460 0.212 0.000 0.325 121 C C 0.173 175.299 174.990 0.227 0.000 1.217 121 C CA -1.243 57.856 59.018 0.134 0.000 1.687 121 C CB 1.354 29.163 27.740 0.115 0.000 2.270 121 C HN 0.448 nan 8.230 nan 0.000 0.499 122 D N 0.381 120.913 120.400 0.220 0.000 2.443 122 D HA 0.120 4.887 4.640 0.212 0.000 0.239 122 D C -0.016 176.490 176.300 0.342 0.000 1.136 122 D CA 0.281 54.445 54.000 0.273 0.000 0.879 122 D CB 0.608 41.537 40.800 0.214 0.000 1.195 122 D HN 0.715 nan 8.370 nan 0.000 0.443 123 Y N 1.729 122.189 120.300 0.267 0.000 2.740 123 Y HA 0.402 5.075 4.550 0.206 0.000 0.257 123 Y C 0.017 176.036 175.900 0.198 0.000 1.064 123 Y CA -0.141 58.107 58.100 0.248 0.000 1.351 123 Y CB 0.756 39.381 38.460 0.275 0.000 1.439 123 Y HN 0.392 nan 8.280 nan 0.000 0.488 124 I N 1.034 121.796 120.570 0.321 0.000 2.692 124 I HA 0.669 4.966 4.170 0.212 0.000 0.293 124 I C -1.811 174.635 176.117 0.548 0.000 1.200 124 I CA -0.881 60.570 61.300 0.252 0.000 1.036 124 I CB 2.001 39.980 38.000 -0.034 0.000 1.258 124 I HN 0.192 nan 8.210 nan 0.000 0.421 125 A N 6.397 129.554 122.820 0.561 0.000 2.486 125 A HA 0.674 5.121 4.320 0.212 0.000 0.300 125 A C -1.775 176.125 177.584 0.525 0.000 1.048 125 A CA -0.551 51.826 52.037 0.566 0.000 0.696 125 A CB 1.680 20.894 19.000 0.357 0.000 1.278 125 A HN 0.641 nan 8.150 nan 0.000 0.405 126 L N 2.155 123.550 121.223 0.287 0.000 2.361 126 L HA 0.250 4.717 4.340 0.212 0.000 0.278 126 L C 0.336 177.138 176.870 -0.114 0.000 1.113 126 L CA 0.286 54.958 54.840 -0.280 0.000 0.849 126 L CB -0.390 41.398 42.059 -0.451 0.000 1.155 126 L HN 0.781 nan 8.230 nan 0.000 0.452 127 N N 3.295 121.912 118.700 -0.138 0.000 2.340 127 N HA -0.008 4.859 4.740 0.212 0.000 0.236 127 N C 0.638 176.087 175.510 -0.102 0.000 1.296 127 N CA -0.075 52.937 53.050 -0.063 0.000 0.896 127 N CB 0.440 38.900 38.487 -0.046 0.000 1.127 127 N HN 0.652 nan 8.380 nan 0.000 0.442 128 E N 0.393 120.549 120.200 -0.072 0.000 2.209 128 E HA -0.235 4.242 4.350 0.212 0.000 0.196 128 E C 0.711 177.251 176.600 -0.100 0.000 0.993 128 E CA 1.144 57.484 56.400 -0.101 0.000 0.819 128 E CB -0.138 29.522 29.700 -0.068 0.000 0.745 128 E HN 0.626 nan 8.360 nan 0.000 0.477 129 D N 0.242 120.593 120.400 -0.082 0.000 2.371 129 D HA -0.135 4.632 4.640 0.212 0.000 0.221 129 D C 0.729 176.972 176.300 -0.094 0.000 0.986 129 D CA 0.168 54.124 54.000 -0.073 0.000 0.899 129 D CB -0.087 40.681 40.800 -0.053 0.000 0.902 129 D HN -0.005 nan 8.370 nan 0.000 0.530 130 L N -0.998 120.144 121.223 -0.136 0.000 4.001 130 L HA -0.265 4.202 4.340 0.212 0.000 0.413 130 L C 1.123 177.900 176.870 -0.154 0.000 1.185 130 L CA 0.686 55.430 54.840 -0.159 0.000 0.963 130 L CB -1.914 40.084 42.059 -0.101 0.000 1.976 130 L HN 0.280 nan 8.230 nan 0.000 0.939 131 R N -2.055 118.347 120.500 -0.163 0.000 2.470 131 R HA 0.281 4.748 4.340 0.212 0.000 0.210 131 R C 0.813 177.031 176.300 -0.137 0.000 0.873 131 R CA 0.923 56.958 56.100 -0.109 0.000 1.015 131 R CB 0.794 31.067 30.300 -0.045 0.000 1.348 131 R HN 0.510 nan 8.270 nan 0.000 0.650 132 T N -2.035 112.411 114.554 -0.179 0.000 2.940 132 T HA 0.543 5.020 4.350 0.212 0.000 0.288 132 T C -0.968 173.597 174.700 -0.225 0.000 1.045 132 T CA -0.726 61.313 62.100 -0.103 0.000 1.018 132 T CB 1.697 70.575 68.868 0.016 0.000 1.151 132 T HN 0.079 nan 8.240 nan 0.000 0.529 133 W N 0.153 121.533 121.300 0.134 0.000 2.666 133 W HA 0.556 5.318 4.660 0.169 0.000 0.334 133 W C -0.226 176.351 176.519 0.097 0.000 1.051 133 W CA -0.726 56.709 57.345 0.150 0.000 1.224 133 W CB 1.895 31.473 29.460 0.196 0.000 1.405 133 W HN 0.564 nan 8.180 nan 0.000 0.513 134 T N 2.825 117.583 114.554 0.341 0.000 2.744 134 T HA 0.542 5.019 4.350 0.212 0.000 0.291 134 T C -0.178 174.627 174.700 0.176 0.000 0.957 134 T CA -0.334 61.890 62.100 0.208 0.000 1.002 134 T CB 0.499 69.469 68.868 0.169 0.000 0.919 134 T HN 0.463 nan 8.240 nan 0.000 0.468 135 A N 2.857 125.728 122.820 0.084 0.000 2.322 135 A HA 0.703 5.150 4.320 0.212 0.000 0.327 135 A C 1.430 178.997 177.584 -0.028 0.000 1.394 135 A CA -0.480 51.537 52.037 -0.034 0.000 0.921 135 A CB 0.131 19.073 19.000 -0.097 0.000 1.153 135 A HN 0.960 nan 8.150 nan 0.000 0.523 136 A N 2.814 125.627 122.820 -0.012 0.000 1.884 136 A HA -0.033 4.414 4.320 0.212 0.000 0.219 136 A C 0.926 178.525 177.584 0.024 0.000 1.197 136 A CA 2.303 54.363 52.037 0.038 0.000 0.637 136 A CB -0.536 18.522 19.000 0.096 0.000 0.827 136 A HN 0.874 nan 8.150 nan 0.000 0.450 137 D N -4.674 115.719 120.400 -0.011 0.000 2.714 137 D HA 0.481 5.248 4.640 0.212 0.000 0.278 137 D C 0.704 176.955 176.300 -0.082 0.000 1.102 137 D CA -0.727 53.273 54.000 0.001 0.000 1.108 137 D CB 0.045 40.908 40.800 0.105 0.000 1.444 137 D HN -0.111 nan 8.370 nan 0.000 0.568 138 M N -0.052 119.502 119.600 -0.076 0.000 2.159 138 M HA -0.011 4.596 4.480 0.212 0.000 0.263 138 M C 1.989 178.149 176.300 -0.233 0.000 1.063 138 M CA 1.678 56.897 55.300 -0.135 0.000 1.110 138 M CB -1.583 30.951 32.600 -0.110 0.000 1.374 138 M HN 0.692 nan 8.290 nan 0.000 0.411 139 A N 0.101 122.760 122.820 -0.269 0.000 1.898 139 A HA 0.057 4.504 4.320 0.212 0.000 0.216 139 A C 2.433 179.810 177.584 -0.345 0.000 1.181 139 A CA 1.911 53.716 52.037 -0.387 0.000 0.620 139 A CB -0.861 17.791 19.000 -0.581 0.000 0.819 139 A HN 0.468 nan 8.150 nan 0.000 0.442 140 A N -0.719 121.837 122.820 -0.441 0.000 1.972 140 A HA -0.200 4.247 4.320 0.212 0.000 0.219 140 A C 2.049 179.333 177.584 -0.500 0.000 1.169 140 A CA 1.565 53.101 52.037 -0.834 0.000 0.635 140 A CB -0.521 17.938 19.000 -0.901 0.000 0.810 140 A HN 0.659 nan 8.150 nan 0.000 0.446 141 Q N -0.645 118.953 119.800 -0.337 0.000 2.291 141 Q HA -0.078 4.389 4.340 0.212 0.000 0.206 141 Q C 1.843 177.682 176.000 -0.269 0.000 0.976 141 Q CA 1.111 56.765 55.803 -0.249 0.000 0.875 141 Q CB -0.292 28.343 28.738 -0.172 0.000 0.927 141 Q HN 0.771 nan 8.270 nan 0.000 0.450 142 I N -0.032 120.330 120.570 -0.346 0.000 2.142 142 I HA -0.280 4.017 4.170 0.212 0.000 0.240 142 I C 2.176 178.109 176.117 -0.307 0.000 1.078 142 I CA 1.239 62.323 61.300 -0.359 0.000 1.343 142 I CB -0.379 37.249 38.000 -0.619 0.000 1.046 142 I HN 0.175 nan 8.210 nan 0.000 0.405 143 T N 0.475 114.819 114.554 -0.351 0.000 2.674 143 T HA -0.227 4.250 4.350 0.212 0.000 0.265 143 T C 2.050 176.360 174.700 -0.650 0.000 1.039 143 T CA 1.354 63.141 62.100 -0.522 0.000 1.150 143 T CB -0.335 68.169 68.868 -0.607 0.000 0.864 143 T HN 0.290 nan 8.240 nan 0.000 0.427 144 R N 0.872 121.061 120.500 -0.518 0.000 2.096 144 R HA -0.131 4.336 4.340 0.212 0.000 0.240 144 R C 2.559 178.782 176.300 -0.129 0.000 1.139 144 R CA 1.271 57.166 56.100 -0.340 0.000 0.952 144 R CB -0.252 29.945 30.300 -0.171 0.000 0.854 144 R HN 0.127 nan 8.270 nan 0.000 0.436 145 R N 1.772 122.198 120.500 -0.122 0.000 2.094 145 R HA -0.182 4.285 4.340 0.212 0.000 0.239 145 R C 2.242 178.540 176.300 -0.003 0.000 1.137 145 R CA 2.419 58.491 56.100 -0.048 0.000 0.943 145 R CB -0.488 29.764 30.300 -0.080 0.000 0.850 145 R HN 0.479 nan 8.270 nan 0.000 0.433 146 K N -1.439 118.943 120.400 -0.031 0.000 2.148 146 K HA -0.139 4.308 4.320 0.212 0.000 0.204 146 K C 1.927 178.653 176.600 0.211 0.000 1.050 146 K CA 1.308 57.630 56.287 0.058 0.000 0.942 146 K CB -0.402 32.123 32.500 0.041 0.000 0.724 146 K HN 0.121 nan 8.250 nan 0.000 0.446 147 W N 2.348 123.586 121.300 -0.103 0.000 2.467 147 W HA 0.078 4.853 4.660 0.191 0.000 0.275 147 W C 1.754 178.289 176.519 0.027 0.000 1.239 147 W CA 0.463 57.745 57.345 -0.104 0.000 1.266 147 W CB -0.261 28.992 29.460 -0.344 0.000 1.112 147 W HN 0.251 nan 8.180 nan 0.000 0.576 148 E N -0.290 120.069 120.200 0.265 0.000 2.107 148 E HA -0.193 4.284 4.350 0.212 0.000 0.191 148 E C 1.981 178.675 176.600 0.157 0.000 0.982 148 E CA 1.126 57.674 56.400 0.247 0.000 0.809 148 E CB -0.234 29.587 29.700 0.202 0.000 0.756 148 E HN 0.359 nan 8.360 nan 0.000 0.459 149 Q N -0.175 119.695 119.800 0.116 0.000 2.224 149 Q HA -0.040 4.427 4.340 0.212 0.000 0.203 149 Q C 1.726 177.760 176.000 0.055 0.000 0.970 149 Q CA 1.126 56.972 55.803 0.072 0.000 0.865 149 Q CB 0.115 28.883 28.738 0.051 0.000 0.922 149 Q HN 0.162 nan 8.270 nan 0.000 0.445 150 A N 0.030 122.888 122.820 0.064 0.000 2.308 150 A HA 0.357 4.804 4.320 0.212 0.000 0.217 150 A C 1.278 178.852 177.584 -0.018 0.000 1.216 150 A CA 0.484 52.522 52.037 0.001 0.000 0.864 150 A CB -0.096 18.885 19.000 -0.031 0.000 0.902 150 A HN 0.368 nan 8.150 nan 0.000 0.499 151 G N -0.874 107.961 108.800 0.059 0.000 2.295 151 G HA2 -0.090 3.997 3.960 0.212 0.000 0.287 151 G HA3 -0.090 3.997 3.960 0.212 0.000 0.287 151 G C 0.991 175.929 174.900 0.064 0.000 1.055 151 G CA 0.680 45.827 45.100 0.079 0.000 0.922 151 G HN 1.349 nan 8.290 nan 0.000 0.503 152 A N -0.455 122.410 122.820 0.075 0.000 1.972 152 A HA 0.325 4.772 4.320 0.212 0.000 0.219 152 A C 2.801 180.558 177.584 0.288 0.000 1.169 152 A CA 2.253 54.255 52.037 -0.057 0.000 0.635 152 A CB -0.584 18.205 19.000 -0.351 0.000 0.810 152 A HN 1.878 nan 8.150 nan 0.000 0.446 153 A N -0.171 122.981 122.820 0.554 0.000 1.902 153 A HA -0.196 4.251 4.320 0.212 0.000 0.217 153 A C 2.023 179.723 177.584 0.193 0.000 1.181 153 A CA 1.852 54.120 52.037 0.385 0.000 0.623 153 A CB -0.511 18.572 19.000 0.139 0.000 0.818 153 A HN 0.675 nan 8.150 nan 0.000 0.443 154 E N -1.704 118.582 120.200 0.144 0.000 2.106 154 E HA -0.216 4.261 4.350 0.212 0.000 0.192 154 E C 1.786 178.443 176.600 0.095 0.000 0.984 154 E CA 1.129 57.584 56.400 0.091 0.000 0.806 154 E CB -0.337 29.408 29.700 0.074 0.000 0.750 154 E HN 0.729 nan 8.360 nan 0.000 0.458 155 Y N -0.276 119.967 120.300 -0.095 0.000 2.070 155 Y HA -0.354 4.321 4.550 0.208 0.000 0.280 155 Y C 1.834 177.656 175.900 -0.130 0.000 1.148 155 Y CA 2.112 60.091 58.100 -0.201 0.000 1.125 155 Y CB -0.221 37.974 38.460 -0.442 0.000 0.975 155 Y HN 0.133 nan 8.280 nan 0.000 0.492 156 Y N -0.037 120.270 120.300 0.011 0.000 2.224 156 Y HA -0.192 4.496 4.550 0.231 0.000 0.289 156 Y C 2.695 178.602 175.900 0.012 0.000 1.146 156 Y CA 1.609 59.681 58.100 -0.046 0.000 1.182 156 Y CB -0.798 37.715 38.460 0.089 0.000 0.983 156 Y HN 0.098 nan 8.280 nan 0.000 0.524 157 R N 0.429 121.024 120.500 0.157 0.000 2.120 157 R HA -0.161 4.306 4.340 0.212 0.000 0.234 157 R C 2.320 178.644 176.300 0.041 0.000 1.123 157 R CA 1.092 57.238 56.100 0.076 0.000 0.975 157 R CB -0.350 29.971 30.300 0.035 0.000 0.866 157 R HN 0.319 nan 8.270 nan 0.000 0.446 158 A N 0.205 123.037 122.820 0.020 0.000 1.877 158 A HA -0.240 4.207 4.320 0.212 0.000 0.216 158 A C 1.992 179.580 177.584 0.007 0.000 1.186 158 A CA 1.473 53.508 52.037 -0.004 0.000 0.620 158 A CB -0.925 18.059 19.000 -0.026 0.000 0.822 158 A HN 0.628 nan 8.150 nan 0.000 0.443 159 Y N 0.698 120.943 120.300 -0.091 0.000 2.114 159 Y HA -0.178 4.495 4.550 0.205 0.000 0.284 159 Y C 1.936 177.861 175.900 0.041 0.000 1.143 159 Y CA 1.969 60.042 58.100 -0.045 0.000 1.135 159 Y CB -0.495 37.907 38.460 -0.097 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.098 121.277 121.223 -0.072 0.000 2.042 160 L HA -0.216 4.251 4.340 0.212 0.000 0.210 160 L C 2.485 179.273 176.870 -0.137 0.000 1.076 160 L CA 1.917 56.683 54.840 -0.123 0.000 0.749 160 L CB -0.687 41.415 42.059 0.072 0.000 0.893 160 L HN 0.201 nan 8.230 nan 0.000 0.432 161 E N 0.027 120.179 120.200 -0.080 0.000 2.106 161 E HA -0.108 4.369 4.350 0.212 0.000 0.192 161 E C 1.779 178.330 176.600 -0.082 0.000 0.984 161 E CA 1.367 57.728 56.400 -0.065 0.000 0.806 161 E CB -0.075 29.602 29.700 -0.040 0.000 0.750 161 E HN 0.397 nan 8.360 nan 0.000 0.458 162 G N -0.465 108.275 108.800 -0.101 0.000 2.598 162 G HA2 -0.035 4.052 3.960 0.212 0.000 0.225 162 G HA3 -0.035 4.052 3.960 0.212 0.000 0.225 162 G C 1.143 175.988 174.900 -0.092 0.000 1.631 162 G CA 0.260 45.311 45.100 -0.082 0.000 0.821 162 G HN 0.187 nan 8.290 nan 0.000 0.610 163 E N -0.294 119.862 120.200 -0.075 0.000 2.086 163 E HA -0.242 4.235 4.350 0.212 0.000 0.200 163 E C 2.458 179.071 176.600 0.022 0.000 1.012 163 E CA 1.359 57.800 56.400 0.067 0.000 0.812 163 E CB -0.387 29.441 29.700 0.213 0.000 0.743 163 E HN 0.334 nan 8.360 nan 0.000 0.453 164 c N 0.555 118.893 118.600 -0.437 0.000 2.393 164 c HA -0.155 4.542 4.570 0.212 0.000 0.276 164 c C 2.788 176.890 174.090 0.020 0.000 1.215 164 c CA 1.017 57.206 56.329 -0.233 0.000 1.743 164 c CB -0.832 41.452 42.510 -0.377 0.000 2.044 164 c HN 0.242 nan 8.230 nan 0.000 0.464 165 V N 0.503 120.394 119.914 -0.039 0.000 2.295 165 V HA -0.213 4.034 4.120 0.212 0.000 0.246 165 V C 2.411 178.508 176.094 0.005 0.000 1.049 165 V CA 2.431 64.731 62.300 -0.001 0.000 1.024 165 V CB -0.843 30.956 31.823 -0.039 0.000 0.648 165 V HN 0.602 nan 8.190 nan 0.000 0.447 166 E N -1.257 118.922 120.200 -0.036 0.000 2.077 166 E HA -0.242 4.235 4.350 0.212 0.000 0.193 166 E C 2.039 178.539 176.600 -0.167 0.000 0.989 166 E CA 1.651 57.981 56.400 -0.117 0.000 0.800 166 E CB -0.192 29.388 29.700 -0.200 0.000 0.746 166 E HN 0.729 nan 8.360 nan 0.000 0.452 167 W N 0.414 121.651 121.300 -0.106 0.000 2.467 167 W HA -0.066 4.720 4.660 0.211 0.000 0.275 167 W C 2.053 178.364 176.519 -0.346 0.000 1.239 167 W CA 0.023 57.199 57.345 -0.281 0.000 1.266 167 W CB -0.147 29.205 29.460 -0.180 0.000 1.112 167 W HN 0.141 nan 8.180 nan 0.000 0.576 168 L N -0.173 121.138 121.223 0.147 0.000 2.093 168 L HA -0.179 4.288 4.340 0.212 0.000 0.208 168 L C 2.337 179.225 176.870 0.030 0.000 1.085 168 L CA 2.251 57.188 54.840 0.161 0.000 0.755 168 L CB -1.305 40.847 42.059 0.154 0.000 0.904 168 L HN 0.076 nan 8.230 nan 0.000 0.435 169 H N -0.521 118.487 119.070 -0.103 0.000 2.353 169 H HA -0.150 4.533 4.556 0.211 0.000 0.300 169 H C 2.462 177.685 175.328 -0.175 0.000 1.090 169 H CA 2.151 58.109 56.048 -0.150 0.000 1.327 169 H CB 0.070 29.742 29.762 -0.149 0.000 1.383 169 H HN 0.268 nan 8.280 nan 0.000 0.508 170 R N -0.970 119.373 120.500 -0.262 0.000 2.070 170 R HA -0.150 4.317 4.340 0.212 0.000 0.233 170 R C 1.925 178.129 176.300 -0.160 0.000 1.137 170 R CA 1.825 57.735 56.100 -0.316 0.000 0.945 170 R CB -0.502 29.532 30.300 -0.444 0.000 0.845 170 R HN 0.325 nan 8.270 nan 0.000 0.430 171 Y N 0.644 120.960 120.300 0.026 0.000 2.165 171 Y HA -0.211 4.465 4.550 0.210 0.000 0.286 171 Y C 2.067 177.841 175.900 -0.209 0.000 1.155 171 Y CA 1.169 59.324 58.100 0.092 0.000 1.164 171 Y CB -0.670 37.877 38.460 0.145 0.000 0.978 171 Y HN 0.072 nan 8.280 nan 0.000 0.513 172 L N -0.371 120.747 121.223 -0.175 0.000 2.131 172 L HA -0.232 4.235 4.340 0.212 0.000 0.210 172 L C 2.345 178.995 176.870 -0.367 0.000 1.092 172 L CA 1.394 56.001 54.840 -0.389 0.000 0.759 172 L CB -0.456 41.326 42.059 -0.462 0.000 0.903 172 L HN 0.176 nan 8.230 nan 0.000 0.435 173 K N 0.001 120.208 120.400 -0.323 0.000 2.025 173 K HA -0.058 4.389 4.320 0.212 0.000 0.207 173 K C 0.772 177.271 176.600 -0.168 0.000 1.049 173 K CA 0.682 56.808 56.287 -0.269 0.000 0.933 173 K CB -0.135 32.187 32.500 -0.297 0.000 0.714 173 K HN 0.455 nan 8.250 nan 0.000 0.438 174 N N 0.000 118.649 118.700 -0.084 0.000 1.763 174 N HA 0.000 4.867 4.740 0.212 0.000 0.220 174 N CA 0.000 53.075 53.050 0.042 0.000 0.885 174 N CB 0.000 38.619 38.487 0.221 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667