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 1f9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 T N 1.325 115.886 114.554 0.011 0.000 2.925 2 T HA 0.675 5.025 4.350 0.000 0.000 0.285 2 T C -0.686 174.031 174.700 0.029 0.000 1.021 2 T CA -0.295 61.807 62.100 0.004 0.000 1.042 2 T CB 1.272 70.129 68.868 -0.017 0.000 1.037 2 T HN 0.445 nan 8.240 nan 0.000 0.481 3 Q N 1.055 120.875 119.800 0.034 0.000 2.274 3 Q HA 0.621 4.961 4.340 0.000 0.000 0.268 3 Q C -1.509 174.506 176.000 0.025 0.000 1.015 3 Q CA -0.745 55.105 55.803 0.080 0.000 0.775 3 Q CB 2.243 31.078 28.738 0.162 0.000 1.256 3 Q HN 0.560 nan 8.270 nan 0.000 0.442 4 S N 2.474 118.160 115.700 -0.024 0.000 2.689 4 S HA 0.565 5.035 4.470 0.000 0.000 0.274 4 S C -1.167 173.312 174.600 -0.201 0.000 1.176 4 S CA -0.764 57.333 58.200 -0.172 0.000 1.014 4 S CB 0.474 63.566 63.200 -0.180 0.000 1.071 4 S HN 0.541 nan 8.310 nan 0.000 0.478 5 F N 1.143 120.888 119.950 -0.341 0.000 2.523 5 F HA 0.925 5.452 4.527 -0.000 0.000 0.329 5 F C -0.346 175.080 175.800 -0.622 0.000 1.061 5 F CA -1.229 56.435 58.000 -0.560 0.000 0.967 5 F CB 0.923 39.348 39.000 -0.959 0.000 1.218 5 F HN 0.482 nan 8.300 nan 0.000 0.480 6 N N 0.956 119.405 118.700 -0.418 0.000 2.369 6 N HA 0.507 5.247 4.740 0.000 0.000 0.287 6 N C -2.322 172.843 175.510 -0.575 0.000 1.067 6 N CA -0.567 52.249 53.050 -0.389 0.000 0.888 6 N CB 1.210 39.552 38.487 -0.242 0.000 1.616 6 N HN 0.538 nan 8.380 nan 0.000 0.482 7 F N 2.175 122.073 119.950 -0.087 0.000 2.564 7 F HA 0.252 4.779 4.527 0.000 0.000 0.368 7 F C 0.592 176.212 175.800 -0.301 0.000 1.127 7 F CA -0.973 56.842 58.000 -0.308 0.000 1.170 7 F CB 1.068 39.727 39.000 -0.569 0.000 1.397 7 F HN 0.522 nan 8.300 nan 0.000 0.493 8 D N -0.081 120.249 120.400 -0.117 0.000 2.263 8 D HA -0.124 4.516 4.640 0.000 0.000 0.208 8 D C 0.398 176.709 176.300 0.019 0.000 0.971 8 D CA 1.451 55.427 54.000 -0.041 0.000 0.867 8 D CB -0.424 40.351 40.800 -0.042 0.000 0.929 8 D HN 0.561 nan 8.370 nan 0.000 0.492 9 H N -3.285 115.763 119.070 -0.036 0.000 3.003 9 H HA 0.556 5.112 4.556 0.000 0.000 0.327 9 H C -1.841 173.377 175.328 -0.184 0.000 1.353 9 H CA -1.487 54.544 56.048 -0.028 0.000 1.142 9 H CB -0.137 29.665 29.762 0.066 0.000 1.864 9 H HN -0.186 nan 8.280 nan 0.000 0.529 10 F N 0.324 120.498 119.950 0.372 0.000 2.421 10 F HA 0.413 4.940 4.527 0.000 0.000 0.337 10 F C 0.490 176.426 175.800 0.228 0.000 1.105 10 F CA -0.488 57.630 58.000 0.195 0.000 1.049 10 F CB 1.916 40.936 39.000 0.034 0.000 1.139 10 F HN 0.699 nan 8.300 nan 0.000 0.479 11 E N 2.297 122.696 120.200 0.333 0.000 2.183 11 E HA 0.263 4.613 4.350 0.000 0.000 0.271 11 E C -0.954 175.733 176.600 0.144 0.000 0.919 11 E CA -0.712 55.821 56.400 0.222 0.000 0.781 11 E CB 1.104 30.945 29.700 0.236 0.000 1.140 11 E HN 0.607 nan 8.360 nan 0.000 0.402 12 E N 2.423 122.681 120.200 0.096 0.000 2.413 12 E HA 0.013 4.363 4.350 0.000 0.000 0.263 12 E C -0.313 176.318 176.600 0.051 0.000 1.015 12 E CA 0.222 56.657 56.400 0.059 0.000 0.916 12 E CB 0.261 29.984 29.700 0.038 0.000 0.947 12 E HN 0.566 nan 8.360 nan 0.000 0.440 13 N N -0.231 118.489 118.700 0.034 0.000 2.741 13 N HA -0.219 4.521 4.740 0.000 0.000 0.251 13 N C -0.541 174.990 175.510 0.035 0.000 1.112 13 N CA 1.074 54.139 53.050 0.026 0.000 0.750 13 N CB -1.759 36.742 38.487 0.024 0.000 1.119 13 N HN 0.669 nan 8.380 nan 0.000 0.561 14 S N 0.324 116.054 115.700 0.050 0.000 2.506 14 S HA 0.465 4.936 4.470 0.000 0.000 0.291 14 S C 1.363 175.988 174.600 0.041 0.000 1.230 14 S CA 0.604 58.845 58.200 0.068 0.000 1.107 14 S CB 0.021 63.273 63.200 0.086 0.000 0.942 14 S HN 0.600 nan 8.310 nan 0.000 0.502 15 K N 2.291 122.713 120.400 0.036 0.000 2.699 15 K HA 0.113 4.433 4.320 0.000 0.000 0.205 15 K C 0.680 177.271 176.600 -0.014 0.000 1.008 15 K CA 1.087 57.376 56.287 0.004 0.000 1.100 15 K CB -0.741 31.759 32.500 0.001 0.000 0.878 15 K HN 0.893 nan 8.250 nan 0.000 0.496 16 E N -1.253 118.961 120.200 0.024 0.000 2.601 16 E HA 0.213 4.563 4.350 0.000 0.000 0.219 16 E C -0.980 175.616 176.600 -0.006 0.000 0.964 16 E CA -0.345 56.059 56.400 0.007 0.000 1.050 16 E CB 0.530 30.377 29.700 0.244 0.000 1.068 16 E HN 0.270 nan 8.360 nan 0.000 0.496 17 L N 1.080 122.295 121.223 -0.013 0.000 2.409 17 L HA 0.407 4.747 4.340 0.000 0.000 0.272 17 L C -0.592 176.258 176.870 -0.034 0.000 0.980 17 L CA -0.155 54.675 54.840 -0.016 0.000 0.826 17 L CB 1.435 43.471 42.059 -0.037 0.000 1.268 17 L HN 0.018 nan 8.230 nan 0.000 0.407 18 N N 5.834 124.515 118.700 -0.031 0.000 2.801 18 N HA 0.495 5.235 4.740 0.000 0.000 0.235 18 N C -0.435 175.062 175.510 -0.022 0.000 1.069 18 N CA -0.486 52.544 53.050 -0.033 0.000 0.946 18 N CB -0.020 38.444 38.487 -0.038 0.000 1.212 18 N HN 0.599 nan 8.380 nan 0.000 0.509 19 L N 0.481 121.685 121.223 -0.032 0.000 2.453 19 L HA 0.244 4.584 4.340 0.000 0.000 0.272 19 L C 0.423 177.273 176.870 -0.032 0.000 1.182 19 L CA -0.063 54.753 54.840 -0.040 0.000 0.858 19 L CB 0.677 42.705 42.059 -0.052 0.000 1.120 19 L HN 0.609 nan 8.230 nan 0.000 0.474 20 Q N 3.765 123.546 119.800 -0.032 0.000 2.356 20 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 20 Q C -0.476 175.502 176.000 -0.036 0.000 1.058 20 Q CA -0.884 54.901 55.803 -0.030 0.000 0.802 20 Q CB 2.961 31.686 28.738 -0.023 0.000 1.303 20 Q HN 0.546 nan 8.270 nan 0.000 0.444 21 R N 0.345 120.824 120.500 -0.034 0.000 3.974 21 R HA -0.254 4.086 4.340 0.000 0.000 0.376 21 R C 0.882 177.162 176.300 -0.033 0.000 0.241 21 R CA 1.116 57.196 56.100 -0.034 0.000 1.218 21 R CB -1.184 29.093 30.300 -0.038 0.000 1.032 21 R HN 0.667 nan 8.270 nan 0.000 0.547 22 Q N 0.653 120.434 119.800 -0.033 0.000 2.439 22 Q HA 0.104 4.444 4.340 0.000 0.000 0.211 22 Q C 0.571 176.548 176.000 -0.038 0.000 0.978 22 Q CA 1.275 57.061 55.803 -0.029 0.000 0.897 22 Q CB -0.136 28.590 28.738 -0.021 0.000 0.956 22 Q HN 0.461 nan 8.270 nan 0.000 0.483 23 A N 1.841 124.631 122.820 -0.050 0.000 2.488 23 A HA 0.344 4.664 4.320 0.000 0.000 0.249 23 A C 0.362 177.903 177.584 -0.072 0.000 1.083 23 A CA 0.311 52.305 52.037 -0.071 0.000 0.768 23 A CB 0.159 19.109 19.000 -0.084 0.000 1.017 23 A HN 0.291 nan 8.150 nan 0.000 0.496 24 S N 1.461 117.110 115.700 -0.085 0.000 2.588 24 S HA 0.657 5.127 4.470 0.000 0.000 0.269 24 S C -0.905 173.640 174.600 -0.093 0.000 1.157 24 S CA -0.750 57.406 58.200 -0.073 0.000 0.824 24 S CB 0.709 63.881 63.200 -0.046 0.000 1.126 24 S HN 0.609 nan 8.310 nan 0.000 0.464 25 I N 1.909 122.440 120.570 -0.064 0.000 2.307 25 I HA 0.518 4.688 4.170 0.000 0.000 0.289 25 I C 0.926 177.036 176.117 -0.011 0.000 1.021 25 I CA -0.631 60.640 61.300 -0.048 0.000 1.224 25 I CB 0.942 38.941 38.000 -0.002 0.000 1.376 25 I HN 0.996 nan 8.210 nan 0.000 0.470 26 K N 3.283 123.677 120.400 -0.010 0.000 2.234 26 K HA 0.414 4.734 4.320 0.000 0.000 0.251 26 K C 1.190 177.804 176.600 0.024 0.000 1.011 26 K CA 0.518 56.809 56.287 0.006 0.000 0.889 26 K CB -0.176 32.329 32.500 0.008 0.000 1.011 26 K HN 0.826 nan 8.250 nan 0.000 0.505 27 S N 0.389 116.100 115.700 0.019 0.000 2.561 27 S HA -0.088 4.382 4.470 0.000 0.000 0.225 27 S C 1.589 176.202 174.600 0.022 0.000 0.977 27 S CA 0.929 59.140 58.200 0.019 0.000 0.926 27 S CB -0.316 62.891 63.200 0.011 0.000 0.769 27 S HN 0.658 nan 8.310 nan 0.000 0.533 28 N N 1.095 119.815 118.700 0.034 0.000 2.270 28 N HA 0.052 4.792 4.740 0.000 0.000 0.181 28 N C 1.340 176.886 175.510 0.060 0.000 1.016 28 N CA 1.178 54.254 53.050 0.044 0.000 0.870 28 N CB -0.098 38.423 38.487 0.056 0.000 0.979 28 N HN 0.654 nan 8.380 nan 0.000 0.431 29 G N -0.275 108.579 108.800 0.091 0.000 2.154 29 G HA2 -0.204 3.756 3.960 0.000 0.000 0.186 29 G HA3 -0.204 3.756 3.960 0.000 0.000 0.186 29 G C -0.324 174.752 174.900 0.293 0.000 1.000 29 G CA -0.117 45.076 45.100 0.156 0.000 0.664 29 G HN 0.176 nan 8.290 nan 0.000 0.513 30 V N 1.103 121.133 119.914 0.194 0.000 2.532 30 V HA 0.713 4.833 4.120 0.000 0.000 0.295 30 V C 0.377 176.469 176.094 -0.005 0.000 1.041 30 V CA -0.823 61.580 62.300 0.171 0.000 0.926 30 V CB 1.759 33.646 31.823 0.107 0.000 0.992 30 V HN 0.461 nan 8.190 nan 0.000 0.457 31 L N 4.457 125.534 121.223 -0.242 0.000 2.257 31 L HA 0.460 4.800 4.340 0.000 0.000 0.290 31 L C 0.051 176.767 176.870 -0.258 0.000 1.044 31 L CA 0.289 54.827 54.840 -0.504 0.000 0.810 31 L CB 0.804 42.114 42.059 -1.249 0.000 1.193 31 L HN 0.780 nan 8.230 nan 0.000 0.425 32 E N 4.593 124.695 120.200 -0.165 0.000 2.046 32 E HA 0.173 4.523 4.350 0.000 0.000 0.279 32 E C 0.420 176.966 176.600 -0.089 0.000 0.989 32 E CA -0.248 56.098 56.400 -0.090 0.000 0.798 32 E CB 0.775 30.444 29.700 -0.052 0.000 1.086 32 E HN 0.874 nan 8.360 nan 0.000 0.399 33 L N 3.004 124.187 121.223 -0.068 0.000 2.109 33 L HA -0.016 4.324 4.340 0.000 0.000 0.207 33 L C 1.342 178.205 176.870 -0.012 0.000 1.086 33 L CA 0.994 55.798 54.840 -0.061 0.000 0.760 33 L CB -0.215 41.799 42.059 -0.074 0.000 0.910 33 L HN 0.540 nan 8.230 nan 0.000 0.437 34 T N -3.377 111.206 114.554 0.048 0.000 2.916 34 T HA 0.690 5.041 4.350 0.000 0.000 0.292 34 T C -0.465 174.247 174.700 0.021 0.000 1.055 34 T CA -0.806 61.332 62.100 0.062 0.000 1.009 34 T CB 2.066 71.051 68.868 0.195 0.000 1.118 34 T HN 0.003 nan 8.240 nan 0.000 0.497 35 K N 1.124 121.529 120.400 0.010 0.000 2.182 35 K HA 0.751 5.071 4.320 0.000 0.000 0.262 35 K C 0.464 177.062 176.600 -0.004 0.000 0.957 35 K CA -0.624 55.661 56.287 -0.004 0.000 0.842 35 K CB 1.221 33.716 32.500 -0.007 0.000 1.099 35 K HN 1.012 nan 8.250 nan 0.000 0.438 36 L N -0.188 121.027 121.223 -0.013 0.000 2.701 36 L HA 0.330 4.670 4.340 0.000 0.000 0.238 36 L C 0.457 177.330 176.870 0.005 0.000 1.106 36 L CA 0.989 55.824 54.840 -0.009 0.000 0.898 36 L CB 0.946 42.985 42.059 -0.034 0.000 1.188 36 L HN 0.745 nan 8.230 nan 0.000 0.508 37 T N -2.226 112.328 114.554 0.001 0.000 3.670 37 T HA 0.357 4.707 4.350 0.000 0.000 0.238 37 T C -0.203 174.498 174.700 0.000 0.000 0.793 37 T CA -0.087 62.016 62.100 0.005 0.000 1.523 37 T CB 0.016 68.889 68.868 0.008 0.000 0.854 37 T HN 0.244 nan 8.240 nan 0.000 0.591 38 K N 0.005 120.404 120.400 -0.001 0.000 2.401 38 K HA 0.659 4.980 4.320 0.000 0.000 0.278 38 K C 1.321 177.919 176.600 -0.003 0.000 1.018 38 K CA 0.478 56.763 56.287 -0.004 0.000 0.981 38 K CB -1.370 nan 32.500 nan 0.000 0.933 38 K HN 2.023 nan 8.250 nan 0.000 0.477 39 N N -0.309 118.389 118.700 -0.003 0.000 2.857 39 N HA -0.070 4.670 4.740 0.000 0.000 0.242 39 N C 2.265 177.775 175.510 -0.001 0.000 0.983 39 N CA 2.833 55.881 53.050 -0.002 0.000 0.934 39 N CB -1.804 nan 38.487 nan 0.000 1.115 39 N HN 2.516 nan 8.380 nan 0.000 0.593 40 G N -3.431 105.369 108.800 0.001 0.000 2.424 40 G HA2 0.379 4.340 3.960 0.000 0.000 0.207 40 G HA3 0.379 4.340 3.960 0.000 0.000 0.207 40 G C 1.177 176.080 174.900 0.006 0.000 1.061 40 G CA 1.381 46.483 45.100 0.003 0.000 0.657 40 G HN 2.180 nan 8.290 nan 0.000 0.508 41 V N 2.977 122.893 119.914 0.004 0.000 2.686 41 V HA 0.663 4.783 4.120 0.000 0.000 0.295 41 V C -0.641 175.458 176.094 0.008 0.000 1.055 41 V CA -1.034 61.270 62.300 0.005 0.000 1.050 41 V CB 0.250 32.074 31.823 0.002 0.000 0.984 41 V HN 0.317 nan 8.190 nan 0.000 0.482 42 P HA 0.330 nan 4.420 nan 0.000 0.270 42 P C -0.881 176.426 177.300 0.011 0.000 1.227 42 P CA 0.246 63.358 63.100 0.020 0.000 0.788 42 P CB 1.226 32.942 31.700 0.028 0.000 0.926 43 V N -1.793 118.129 119.914 0.013 0.000 3.120 43 V HA 0.712 4.832 4.120 0.000 0.000 0.303 43 V C 0.160 176.259 176.094 0.008 0.000 1.238 43 V CA -0.416 61.887 62.300 0.006 0.000 1.008 43 V CB 1.193 33.017 31.823 0.002 0.000 1.064 43 V HN 0.907 nan 8.190 nan 0.000 0.434 44 W N -0.723 120.577 121.300 -0.001 0.000 3.205 44 W HA 0.661 5.321 4.660 0.000 0.000 0.336 44 W C 0.719 177.232 176.519 -0.011 0.000 1.171 44 W CA -0.469 56.873 57.345 -0.004 0.000 1.035 44 W CB 0.555 30.007 29.460 -0.012 0.000 1.500 44 W HN 1.782 nan 8.180 nan 0.000 0.602 45 K N -0.074 120.314 120.400 -0.019 0.000 3.071 45 K HA 0.030 4.350 4.320 0.000 0.000 0.262 45 K C 0.215 176.805 176.600 -0.016 0.000 0.977 45 K CA 1.584 57.856 56.287 -0.024 0.000 0.721 45 K CB -1.889 30.594 32.500 -0.028 0.000 1.293 45 K HN 2.309 nan 8.250 nan 0.000 0.475 46 S N -0.212 115.485 115.700 -0.004 0.000 2.610 46 S HA 0.743 5.214 4.470 0.000 0.000 0.273 46 S C 0.142 174.739 174.600 -0.006 0.000 1.274 46 S CA 0.512 58.712 58.200 -0.001 0.000 1.023 46 S CB 1.190 64.398 63.200 0.013 0.000 0.962 46 S HN 0.803 nan 8.310 nan 0.000 0.523 47 T N 2.308 116.851 114.554 -0.019 0.000 2.993 47 T HA 0.693 5.043 4.350 0.000 0.000 0.312 47 T C -0.448 174.226 174.700 -0.043 0.000 1.115 47 T CA -0.550 61.527 62.100 -0.038 0.000 1.027 47 T CB 1.585 70.424 68.868 -0.049 0.000 1.116 47 T HN 0.870 nan 8.240 nan 0.000 0.464 48 G N 2.010 110.776 108.800 -0.056 0.000 2.733 48 G HA2 0.751 4.711 3.960 0.000 0.000 0.297 48 G HA3 0.751 4.711 3.960 0.000 0.000 0.297 48 G C -1.718 173.144 174.900 -0.063 0.000 1.422 48 G CA -0.895 44.171 45.100 -0.057 0.000 0.942 48 G HN 0.644 nan 8.290 nan 0.000 0.510 49 R N -0.253 120.220 120.500 -0.044 0.000 2.698 49 R HA 0.768 5.108 4.340 0.000 0.000 0.275 49 R C -0.989 175.307 176.300 -0.006 0.000 1.001 49 R CA -0.921 55.183 56.100 0.007 0.000 0.896 49 R CB 2.662 32.991 30.300 0.049 0.000 1.218 49 R HN 0.795 nan 8.270 nan 0.000 0.462 50 A N 2.866 125.677 122.820 -0.014 0.000 2.375 50 A HA 0.603 4.924 4.320 0.000 0.000 0.291 50 A C -1.291 176.304 177.584 0.018 0.000 1.160 50 A CA -0.605 51.410 52.037 -0.036 0.000 0.747 50 A CB 0.558 19.483 19.000 -0.125 0.000 1.170 50 A HN 0.390 nan 8.150 nan 0.000 0.458 51 L N 1.815 123.071 121.223 0.056 0.000 2.331 51 L HA 0.426 4.766 4.340 0.000 0.000 0.275 51 L C -0.129 176.805 176.870 0.107 0.000 1.022 51 L CA -0.572 54.311 54.840 0.072 0.000 0.812 51 L CB 0.937 43.028 42.059 0.053 0.000 1.257 51 L HN 0.653 nan 8.230 nan 0.000 0.435 52 Y N 1.632 121.916 120.300 -0.027 0.000 2.377 52 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 52 Y C 1.253 177.091 175.900 -0.103 0.000 1.108 52 Y CA 0.052 58.050 58.100 -0.170 0.000 1.308 52 Y CB 1.225 39.417 38.460 -0.447 0.000 1.216 52 Y HN 0.807 nan 8.280 nan 0.000 0.518 53 A N 4.622 127.084 122.820 -0.597 0.000 1.881 53 A HA -0.181 4.139 4.320 0.000 0.000 0.219 53 A C 0.973 178.296 177.584 -0.435 0.000 1.215 53 A CA 1.663 53.422 52.037 -0.463 0.000 0.648 53 A CB -0.631 18.113 19.000 -0.427 0.000 0.832 53 A HN 0.760 nan 8.150 nan 0.000 0.455 54 E N 0.229 120.017 120.200 -0.686 0.000 2.354 54 E HA 0.361 4.711 4.350 0.000 0.000 0.269 54 E C -2.498 174.114 176.600 0.019 0.000 1.036 54 E CA -2.065 54.188 56.400 -0.245 0.000 0.876 54 E CB 0.162 29.808 29.700 -0.089 0.000 1.009 54 E HN 0.225 nan 8.360 nan 0.000 0.416 55 P HA 0.201 nan 4.420 nan 0.000 0.282 55 P C -0.426 177.096 177.300 0.370 0.000 1.249 55 P CA -0.369 62.840 63.100 0.181 0.000 0.806 55 P CB 0.767 32.539 31.700 0.121 0.000 0.984 56 I N 1.817 122.542 120.570 0.258 0.000 2.392 56 I HA 0.285 4.455 4.170 0.000 0.000 0.295 56 I C 0.704 176.810 176.117 -0.019 0.000 0.985 56 I CA -1.066 60.339 61.300 0.175 0.000 1.221 56 I CB 0.807 38.841 38.000 0.057 0.000 1.366 56 I HN 0.348 nan 8.210 nan 0.000 0.467 57 K N 3.295 123.489 120.400 -0.343 0.000 2.310 57 K HA 0.349 4.669 4.320 0.000 0.000 0.290 57 K C 0.775 177.123 176.600 -0.419 0.000 1.077 57 K CA -0.207 55.532 56.287 -0.913 0.000 0.922 57 K CB 0.810 32.510 32.500 -1.334 0.000 1.057 57 K HN 0.610 nan 8.250 nan 0.000 0.479 58 I N 4.058 124.414 120.570 -0.356 0.000 2.277 58 I HA 0.037 4.207 4.170 0.000 0.000 0.243 58 I C 0.631 176.824 176.117 0.126 0.000 1.094 58 I CA 0.427 61.694 61.300 -0.054 0.000 1.393 58 I CB -0.591 37.421 38.000 0.019 0.000 1.078 58 I HN 0.783 nan 8.210 nan 0.000 0.417 59 W N -0.892 120.307 121.300 -0.168 0.000 3.296 59 W HA 0.582 5.242 4.660 0.000 0.000 0.314 59 W C -2.002 174.437 176.519 -0.133 0.000 1.238 59 W CA -1.449 55.838 57.345 -0.096 0.000 1.193 59 W CB 0.839 30.291 29.460 -0.014 0.000 1.383 59 W HN -0.050 nan 8.180 nan 0.000 0.545 60 D N 1.700 122.164 120.400 0.106 0.000 2.317 60 D HA 0.229 4.869 4.640 0.000 0.000 0.234 60 D C 1.382 177.796 176.300 0.189 0.000 1.112 60 D CA -0.045 53.954 54.000 -0.001 0.000 0.840 60 D CB 1.788 42.591 40.800 0.005 0.000 1.078 60 D HN 0.354 nan 8.370 nan 0.000 0.486 61 S N 1.422 117.174 115.700 0.088 0.000 2.428 61 S HA -0.179 4.291 4.470 0.000 0.000 0.230 61 S C 1.828 176.527 174.600 0.165 0.000 1.014 61 S CA 1.326 59.682 58.200 0.261 0.000 0.957 61 S CB -0.438 62.837 63.200 0.126 0.000 0.784 61 S HN 0.560 nan 8.310 nan 0.000 0.499 62 T N 0.052 114.661 114.554 0.091 0.000 3.023 62 T HA 0.004 4.354 4.350 0.000 0.000 0.266 62 T C 1.683 176.426 174.700 0.071 0.000 1.093 62 T CA 1.412 63.555 62.100 0.072 0.000 1.129 62 T CB -0.582 68.314 68.868 0.048 0.000 0.899 62 T HN 0.642 nan 8.240 nan 0.000 0.491 63 T N -3.884 110.719 114.554 0.083 0.000 2.975 63 T HA 0.498 4.848 4.350 0.000 0.000 0.261 63 T C 1.914 176.665 174.700 0.085 0.000 0.984 63 T CA 0.737 62.879 62.100 0.070 0.000 0.911 63 T CB -0.087 68.813 68.868 0.053 0.000 1.127 63 T HN 0.873 nan 8.240 nan 0.000 0.514 64 G N 1.581 110.461 108.800 0.133 0.000 2.184 64 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 64 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 64 G C -0.027 174.942 174.900 0.115 0.000 0.975 64 G CA 0.112 45.289 45.100 0.128 0.000 0.642 64 G HN 0.707 nan 8.290 nan 0.000 0.536 65 N N -0.350 118.421 118.700 0.118 0.000 2.530 65 N HA 0.511 5.251 4.740 0.000 0.000 0.273 65 N C 0.198 175.800 175.510 0.154 0.000 1.173 65 N CA 0.043 53.152 53.050 0.098 0.000 0.967 65 N CB 1.322 39.848 38.487 0.064 0.000 1.109 65 N HN 0.162 nan 8.380 nan 0.000 0.453 66 V N 1.187 121.181 119.914 0.134 0.000 2.732 66 V HA 0.714 4.835 4.120 0.000 0.000 0.310 66 V C 0.102 176.298 176.094 0.169 0.000 1.053 66 V CA -1.016 61.404 62.300 0.199 0.000 0.957 66 V CB 1.596 33.532 31.823 0.189 0.000 1.018 66 V HN 0.776 nan 8.190 nan 0.000 0.452 67 A N 2.422 125.376 122.820 0.224 0.000 2.327 67 A HA 0.691 5.011 4.320 0.000 0.000 0.283 67 A C 0.193 177.960 177.584 0.305 0.000 1.127 67 A CA -0.231 51.928 52.037 0.204 0.000 0.810 67 A CB 0.496 19.603 19.000 0.179 0.000 1.066 67 A HN 0.751 nan 8.150 nan 0.000 0.492 68 S N 0.697 116.490 115.700 0.154 0.000 2.525 68 S HA 0.776 5.246 4.470 0.000 0.000 0.290 68 S C -0.628 174.054 174.600 0.136 0.000 1.152 68 S CA -0.263 57.969 58.200 0.054 0.000 1.072 68 S CB 0.556 63.683 63.200 -0.122 0.000 1.027 68 S HN 0.743 nan 8.310 nan 0.000 0.500 69 F N -0.244 119.708 119.950 0.004 0.000 2.664 69 F HA 0.824 5.351 4.527 0.000 0.000 0.317 69 F C -0.757 174.915 175.800 -0.213 0.000 1.108 69 F CA -1.069 56.813 58.000 -0.196 0.000 0.957 69 F CB 1.401 40.260 39.000 -0.236 0.000 1.365 69 F HN 0.503 nan 8.300 nan 0.000 0.475 70 E N 0.694 120.750 120.200 -0.239 0.000 2.291 70 E HA 0.435 4.786 4.350 0.000 0.000 0.276 70 E C -1.931 174.531 176.600 -0.230 0.000 0.896 70 E CA -0.556 55.715 56.400 -0.214 0.000 0.774 70 E CB 2.318 31.892 29.700 -0.209 0.000 1.227 70 E HN 0.911 nan 8.360 nan 0.000 0.413 71 T N 3.377 117.916 114.554 -0.024 0.000 2.876 71 T HA 0.610 4.960 4.350 0.000 0.000 0.289 71 T C -1.176 173.611 174.700 0.146 0.000 1.014 71 T CA -0.547 61.637 62.100 0.140 0.000 0.986 71 T CB 0.912 70.060 68.868 0.468 0.000 1.021 71 T HN 0.434 nan 8.240 nan 0.000 0.458 72 R N 2.698 123.350 120.500 0.253 0.000 2.628 72 R HA 0.723 5.064 4.340 0.000 0.000 0.288 72 R C -1.455 175.097 176.300 0.421 0.000 0.980 72 R CA -0.741 55.442 56.100 0.139 0.000 0.891 72 R CB 1.778 32.101 30.300 0.039 0.000 1.188 72 R HN 0.665 nan 8.270 nan 0.000 0.450 73 F N -1.987 118.092 119.950 0.215 0.000 2.693 73 F HA 0.548 5.075 4.527 0.000 0.000 0.309 73 F C -1.242 174.590 175.800 0.054 0.000 1.129 73 F CA -0.973 57.168 58.000 0.235 0.000 0.948 73 F CB 1.653 40.801 39.000 0.247 0.000 1.315 73 F HN 0.169 nan 8.300 nan 0.000 0.447 74 S N 2.273 118.156 115.700 0.304 0.000 2.456 74 S HA 0.748 5.218 4.470 0.000 0.000 0.316 74 S C -1.119 173.619 174.600 0.229 0.000 1.089 74 S CA -0.566 57.684 58.200 0.084 0.000 1.101 74 S CB 0.764 64.008 63.200 0.074 0.000 0.995 74 S HN 0.647 nan 8.310 nan 0.000 0.468 75 F N 1.311 121.333 119.950 0.120 0.000 2.579 75 F HA 0.839 5.366 4.527 0.000 0.000 0.324 75 F C -0.567 175.289 175.800 0.092 0.000 1.058 75 F CA -1.679 56.386 58.000 0.107 0.000 0.944 75 F CB 1.012 40.059 39.000 0.078 0.000 1.245 75 F HN 0.418 nan 8.300 nan 0.000 0.477 76 N N 2.482 121.467 118.700 0.475 0.000 2.540 76 N HA 0.436 5.176 4.740 0.000 0.000 0.275 76 N C -1.953 173.729 175.510 0.285 0.000 1.053 76 N CA -0.350 52.908 53.050 0.347 0.000 0.876 76 N CB 0.830 39.434 38.487 0.195 0.000 1.284 76 N HN 0.740 nan 8.380 nan 0.000 0.518 77 I N 2.428 123.197 120.570 0.331 0.000 2.336 77 I HA 0.480 4.650 4.170 0.000 0.000 0.292 77 I C 0.608 176.781 176.117 0.092 0.000 0.991 77 I CA -0.386 61.007 61.300 0.155 0.000 1.227 77 I CB 1.602 39.710 38.000 0.181 0.000 1.366 77 I HN 0.635 nan 8.210 nan 0.000 0.466 78 T N 5.073 119.620 114.554 -0.012 0.000 2.812 78 T HA 0.522 4.872 4.350 0.000 0.000 0.282 78 T C -0.319 174.328 174.700 -0.088 0.000 0.990 78 T CA -0.664 61.416 62.100 -0.033 0.000 0.960 78 T CB 0.782 69.625 68.868 -0.042 0.000 0.948 78 T HN 0.533 nan 8.240 nan 0.000 0.438 79 Q N 4.143 123.899 119.800 -0.074 0.000 2.466 79 Q HA 0.257 4.597 4.340 0.000 0.000 0.242 79 Q C -1.688 174.209 176.000 -0.172 0.000 1.046 79 Q CA -1.832 53.915 55.803 -0.093 0.000 0.841 79 Q CB 1.602 30.322 28.738 -0.030 0.000 1.193 79 Q HN 0.497 nan 8.270 nan 0.000 0.508 80 P HA -0.214 nan 4.420 nan 0.000 0.216 80 P C -0.702 176.208 177.300 -0.649 0.000 1.157 80 P CA 1.705 64.402 63.100 -0.672 0.000 0.880 80 P CB 0.162 31.142 31.700 -1.199 0.000 0.791 81 Y N -4.418 115.880 120.300 -0.003 0.000 2.698 81 Y HA 0.724 5.274 4.550 0.000 0.000 0.332 81 Y C 1.340 177.243 175.900 0.004 0.000 1.119 81 Y CA -0.997 57.103 58.100 0.000 0.000 1.109 81 Y CB 0.061 38.521 38.460 0.000 0.000 1.308 81 Y HN -0.321 nan 8.280 nan 0.000 0.499 82 A N -0.176 122.762 122.820 0.197 0.000 1.887 82 A HA 0.321 4.641 4.320 0.000 0.000 0.210 82 A C 0.487 178.129 177.584 0.098 0.000 1.221 82 A CA 1.117 53.217 52.037 0.106 0.000 0.635 82 A CB -0.960 18.080 19.000 0.066 0.000 0.881 82 A HN 0.856 nan 8.150 nan 0.000 0.456 83 Y N -2.029 118.319 120.300 0.079 0.000 2.361 83 Y HA 0.576 5.126 4.550 0.000 0.000 0.332 83 Y C -0.366 175.523 175.900 -0.017 0.000 1.101 83 Y CA -1.815 56.303 58.100 0.030 0.000 1.137 83 Y CB -0.159 38.302 38.460 0.001 0.000 1.207 83 Y HN 0.287 nan 8.280 nan 0.000 0.463 84 P HA 0.385 nan 4.420 nan 0.000 0.214 84 P C 0.196 177.540 177.300 0.073 0.000 1.163 84 P CA 3.518 66.633 63.100 0.024 0.000 0.883 84 P CB -0.022 nan 31.700 nan 0.000 0.788 85 E N -2.754 117.514 120.200 0.112 0.000 2.790 85 E HA 0.432 4.783 4.350 0.000 0.000 0.298 85 E C -3.395 173.318 176.600 0.189 0.000 1.166 85 E CA -0.317 56.169 56.400 0.145 0.000 0.924 85 E CB -0.660 29.132 29.700 0.153 0.000 1.144 85 E HN 0.361 nan 8.360 nan 0.000 0.455 86 P HA 0.734 nan 4.420 nan 0.000 0.274 86 P C -0.273 177.172 177.300 0.241 0.000 1.231 86 P CA 0.568 63.765 63.100 0.161 0.000 0.790 86 P CB 1.543 33.305 31.700 0.104 0.000 0.951 87 A N 1.236 124.150 122.820 0.157 0.000 2.601 87 A HA 0.404 4.724 4.320 0.000 0.000 0.291 87 A C -0.126 177.531 177.584 0.122 0.000 1.075 87 A CA -0.473 51.645 52.037 0.133 0.000 0.671 87 A CB 0.715 19.613 19.000 -0.169 0.000 1.277 87 A HN 0.476 nan 8.150 nan 0.000 0.417 88 D N -0.480 119.991 120.400 0.119 0.000 2.455 88 D HA 0.411 5.051 4.640 0.000 0.000 0.228 88 D C 0.810 177.179 176.300 0.115 0.000 1.070 88 D CA 1.607 55.665 54.000 0.096 0.000 0.881 88 D CB 1.446 42.260 40.800 0.024 0.000 1.087 88 D HN 1.281 nan 8.370 nan 0.000 0.498 89 G N 0.602 109.432 108.800 0.049 0.000 2.362 89 G HA2 0.272 4.233 3.960 0.000 0.000 0.288 89 G HA3 0.272 4.233 3.960 0.000 0.000 0.288 89 G C -2.351 172.403 174.900 -0.244 0.000 1.305 89 G CA -0.735 44.365 45.100 -0.001 0.000 0.910 89 G HN 0.091 nan 8.290 nan 0.000 0.518 90 L N -0.393 120.770 121.223 -0.100 0.000 2.371 90 L HA 1.050 5.390 4.340 0.000 0.000 0.262 90 L C 0.268 177.211 176.870 0.122 0.000 1.006 90 L CA 0.813 55.568 54.840 -0.141 0.000 0.818 90 L CB 1.869 43.744 42.059 -0.305 0.000 1.354 90 L HN 2.019 nan 8.230 nan 0.000 0.415 91 T N 1.273 115.896 114.554 0.116 0.000 2.932 91 T HA 0.546 4.896 4.350 0.000 0.000 0.318 91 T C -1.424 173.445 174.700 0.282 0.000 1.265 91 T CA -0.345 61.927 62.100 0.286 0.000 1.036 91 T CB 0.652 69.667 68.868 0.244 0.000 1.209 91 T HN 0.619 nan 8.240 nan 0.000 0.484 92 F N 4.582 124.679 119.950 0.245 0.000 2.436 92 F HA 0.810 5.337 4.527 0.000 0.000 0.340 92 F C -0.883 175.066 175.800 0.247 0.000 1.113 92 F CA -1.455 56.627 58.000 0.136 0.000 1.022 92 F CB 0.631 39.819 39.000 0.313 0.000 1.128 92 F HN 0.668 nan 8.300 nan 0.000 0.466 93 F N 4.168 123.736 119.950 -0.638 0.000 2.650 93 F HA 0.838 5.366 4.527 0.000 0.000 0.320 93 F C -1.756 173.774 175.800 -0.450 0.000 1.091 93 F CA -1.626 56.132 58.000 -0.403 0.000 0.962 93 F CB 1.716 40.568 39.000 -0.247 0.000 1.363 93 F HN 0.333 nan 8.300 nan 0.000 0.482 94 M N 3.048 122.714 119.600 0.110 0.000 2.386 94 M HA 0.716 5.196 4.480 0.000 0.000 0.293 94 M C -1.498 174.973 176.300 0.284 0.000 1.120 94 M CA -0.971 54.362 55.300 0.054 0.000 0.909 94 M CB 2.598 35.245 32.600 0.078 0.000 1.661 94 M HN 0.738 nan 8.290 nan 0.000 0.452 95 V N 0.439 120.426 119.914 0.122 0.000 3.120 95 V HA 0.699 4.819 4.120 0.000 0.000 0.303 95 V C -3.150 172.969 176.094 0.042 0.000 1.238 95 V CA -2.340 60.074 62.300 0.191 0.000 1.008 95 V CB 1.810 33.751 31.823 0.197 0.000 1.064 95 V HN 0.562 nan 8.190 nan 0.000 0.434 96 P HA 0.292 nan 4.420 nan 0.000 0.267 96 P C -2.705 174.625 177.300 0.050 0.000 1.200 96 P CA -0.588 62.552 63.100 0.068 0.000 0.772 96 P CB -0.219 31.571 31.700 0.150 0.000 0.855 97 P HA 0.056 nan 4.420 nan 0.000 0.268 97 P C 0.377 177.682 177.300 0.007 0.000 1.205 97 P CA 1.276 64.382 63.100 0.010 0.000 0.771 97 P CB -0.358 31.333 31.700 -0.015 0.000 0.858 98 N N -0.161 118.538 118.700 -0.002 0.000 2.727 98 N HA -0.189 4.551 4.740 0.000 0.000 0.251 98 N C 0.097 175.611 175.510 0.006 0.000 1.040 98 N CA 0.906 53.952 53.050 -0.006 0.000 0.712 98 N CB -2.167 36.310 38.487 -0.016 0.000 0.912 98 N HN 0.502 nan 8.380 nan 0.000 0.545 99 S N 0.489 116.197 115.700 0.013 0.000 2.509 99 S HA 0.763 5.233 4.470 0.000 0.000 0.297 99 S C -2.109 172.485 174.600 -0.010 0.000 1.118 99 S CA -0.725 57.484 58.200 0.016 0.000 1.074 99 S CB 1.026 64.251 63.200 0.041 0.000 1.038 99 S HN 0.649 nan 8.310 nan 0.000 0.498 100 P HA 0.048 nan 4.420 nan 0.000 0.266 100 P C -0.452 176.804 177.300 -0.073 0.000 1.195 100 P CA -0.129 62.949 63.100 -0.037 0.000 0.768 100 P CB 0.352 32.035 31.700 -0.027 0.000 0.838 101 Q N 0.370 120.122 119.800 -0.081 0.000 2.524 101 Q HA 0.282 4.622 4.340 0.000 0.000 0.246 101 Q C 0.988 176.904 176.000 -0.141 0.000 1.063 101 Q CA 0.257 55.985 55.803 -0.125 0.000 0.945 101 Q CB 0.300 28.977 28.738 -0.101 0.000 1.292 101 Q HN 0.662 nan 8.270 nan 0.000 0.518 102 G N -0.387 108.296 108.800 -0.195 0.000 2.535 102 G HA2 0.472 4.432 3.960 0.000 0.000 0.303 102 G HA3 0.472 4.432 3.960 0.000 0.000 0.303 102 G C -0.802 174.040 174.900 -0.097 0.000 1.237 102 G CA -0.205 44.796 45.100 -0.165 0.000 0.986 102 G HN 0.680 nan 8.290 nan 0.000 0.494 103 E N -1.414 118.758 120.200 -0.047 0.000 2.319 103 E HA 0.521 4.871 4.350 0.000 0.000 0.268 103 E C 0.605 177.198 176.600 -0.012 0.000 1.050 103 E CA 0.137 56.526 56.400 -0.019 0.000 0.878 103 E CB -0.272 29.436 29.700 0.013 0.000 1.066 103 E HN 1.021 nan 8.360 nan 0.000 0.406 104 D N -0.205 120.186 120.400 -0.014 0.000 2.232 104 D HA 0.436 5.076 4.640 0.000 0.000 0.242 104 D C 1.502 177.807 176.300 0.008 0.000 1.330 104 D CA 1.248 55.238 54.000 -0.016 0.000 0.954 104 D CB -0.572 40.215 40.800 -0.022 0.000 1.202 104 D HN 1.699 nan 8.370 nan 0.000 0.530 105 G N -1.338 107.455 108.800 -0.012 0.000 2.652 105 G HA2 -0.066 3.894 3.960 0.000 0.000 0.318 105 G HA3 -0.066 3.894 3.960 0.000 0.000 0.318 105 G C 1.807 176.735 174.900 0.047 0.000 1.295 105 G CA 1.750 46.839 45.100 -0.018 0.000 0.999 105 G HN 1.884 nan 8.290 nan 0.000 0.548 106 G N -0.017 108.840 108.800 0.096 0.000 2.549 106 G HA2 -0.210 3.750 3.960 0.000 0.000 0.222 106 G HA3 -0.210 3.750 3.960 0.000 0.000 0.222 106 G C 1.225 176.347 174.900 0.369 0.000 1.100 106 G CA 1.404 46.666 45.100 0.270 0.000 0.739 106 G HN 0.660 nan 8.290 nan 0.000 0.577 107 N N 0.249 119.092 118.700 0.238 0.000 2.313 107 N HA 0.156 4.896 4.740 0.000 0.000 0.207 107 N C 1.833 177.438 175.510 0.159 0.000 1.141 107 N CA 0.694 53.869 53.050 0.208 0.000 0.830 107 N CB 0.240 38.812 38.487 0.143 0.000 1.008 107 N HN 0.450 nan 8.380 nan 0.000 0.481 108 L N -0.269 121.026 121.223 0.120 0.000 4.107 108 L HA -0.297 4.043 4.340 0.000 0.000 0.437 108 L C 1.406 178.238 176.870 -0.063 0.000 1.128 108 L CA 1.466 56.332 54.840 0.043 0.000 0.980 108 L CB -2.758 39.367 42.059 0.110 0.000 1.878 108 L HN 0.421 nan 8.230 nan 0.000 1.047 109 G N -4.697 104.056 108.800 -0.078 0.000 2.179 109 G HA2 -0.007 3.953 3.960 0.000 0.000 0.257 109 G HA3 -0.007 3.953 3.960 0.000 0.000 0.257 109 G C 0.835 175.536 174.900 -0.331 0.000 1.010 109 G CA 0.946 45.946 45.100 -0.168 0.000 0.736 109 G HN 1.961 nan 8.290 nan 0.000 0.513 110 V N -1.650 118.062 119.914 -0.336 0.000 3.058 110 V HA 0.441 4.561 4.120 0.000 0.000 0.233 110 V C 0.878 176.563 176.094 -0.681 0.000 1.255 110 V CA 0.839 62.742 62.300 -0.663 0.000 1.267 110 V CB -0.010 31.325 31.823 -0.813 0.000 1.049 110 V HN 0.204 nan 8.190 nan 0.000 0.486 111 F N 1.209 121.071 119.950 -0.147 0.000 2.432 111 F HA 0.699 5.226 4.527 0.000 0.000 0.329 111 F C 0.483 176.224 175.800 -0.099 0.000 1.076 111 F CA -0.669 57.261 58.000 -0.117 0.000 1.018 111 F CB 0.730 39.652 39.000 -0.130 0.000 1.201 111 F HN -0.100 nan 8.300 nan 0.000 0.489 112 K N 1.158 121.612 120.400 0.090 0.000 2.307 112 K HA 0.619 4.939 4.320 0.000 0.000 0.263 112 K C -1.703 174.913 176.600 0.028 0.000 0.973 112 K CA -1.325 54.982 56.287 0.032 0.000 0.846 112 K CB 0.057 32.559 32.500 0.004 0.000 1.100 112 K HN 0.561 nan 8.250 nan 0.000 0.438 113 P HA -0.115 nan 4.420 nan 0.000 0.222 113 P C -0.502 176.785 177.300 -0.022 0.000 1.155 113 P CA 2.739 65.830 63.100 -0.016 0.000 0.890 113 P CB -1.142 30.565 31.700 0.012 0.000 0.790 114 P HA 0.611 nan 4.420 nan 0.000 0.224 114 P C -0.229 177.072 177.300 0.000 0.000 1.784 114 P CA 0.711 63.808 63.100 -0.006 0.000 1.198 114 P CB -0.951 nan 31.700 nan 0.000 1.654 115 E N 1.624 121.822 120.200 -0.003 0.000 1.219 115 E HA -0.020 4.330 4.350 0.000 0.000 0.304 115 E C 1.355 177.965 176.600 0.017 0.000 0.496 115 E CA 0.963 57.370 56.400 0.011 0.000 1.092 115 E CB -1.441 nan 29.700 nan 0.000 0.704 115 E HN 0.819 nan 8.360 nan 0.000 0.338 116 G N 0.402 109.215 108.800 0.022 0.000 2.641 116 G HA2 0.423 4.384 3.960 0.000 0.000 0.211 116 G HA3 0.423 4.384 3.960 0.000 0.000 0.211 116 G C 0.792 175.707 174.900 0.026 0.000 1.190 116 G CA 1.162 46.273 45.100 0.018 0.000 0.842 116 G HN 1.172 nan 8.290 nan 0.000 0.585 117 D N -1.229 119.188 120.400 0.029 0.000 2.419 117 D HA 0.595 5.235 4.640 0.000 0.000 0.234 117 D C -0.044 176.294 176.300 0.063 0.000 1.014 117 D CA -0.036 53.993 54.000 0.048 0.000 0.919 117 D CB 0.191 41.017 40.800 0.044 0.000 1.366 117 D HN 0.631 nan 8.370 nan 0.000 0.490 118 N N -1.075 117.684 118.700 0.098 0.000 2.483 118 N HA 0.602 5.343 4.740 0.000 0.000 0.264 118 N C 0.019 175.618 175.510 0.149 0.000 1.197 118 N CA 0.521 53.603 53.050 0.054 0.000 0.927 118 N CB 0.995 39.513 38.487 0.052 0.000 1.065 118 N HN 1.495 nan 8.380 nan 0.000 0.461 119 A N 1.032 123.882 122.820 0.050 0.000 2.549 119 A HA 0.774 5.094 4.320 0.000 0.000 0.297 119 A C -1.473 176.287 177.584 0.293 0.000 1.061 119 A CA -0.525 51.621 52.037 0.183 0.000 0.690 119 A CB 1.130 20.020 19.000 -0.183 0.000 1.287 119 A HN 1.286 nan 8.150 nan 0.000 0.402 120 F N 1.338 121.489 119.950 0.334 0.000 2.547 120 F HA 0.784 5.311 4.527 0.000 0.000 0.316 120 F C -0.195 175.830 175.800 0.374 0.000 1.121 120 F CA 0.024 58.238 58.000 0.356 0.000 0.911 120 F CB 1.789 41.060 39.000 0.452 0.000 1.179 120 F HN 1.095 nan 8.300 nan 0.000 0.443 121 A N 4.333 126.932 122.820 -0.368 0.000 2.572 121 A HA 0.778 5.098 4.320 0.000 0.000 0.295 121 A C -2.119 175.352 177.584 -0.188 0.000 1.072 121 A CA -0.751 51.225 52.037 -0.100 0.000 0.691 121 A CB 1.759 20.895 19.000 0.226 0.000 1.291 121 A HN 0.605 nan 8.150 nan 0.000 0.404 122 V N 2.517 122.522 119.914 0.151 0.000 2.350 122 V HA 0.401 4.521 4.120 0.000 0.000 0.285 122 V C -0.036 176.207 176.094 0.248 0.000 1.014 122 V CA -0.342 62.073 62.300 0.192 0.000 0.831 122 V CB 0.943 33.016 31.823 0.417 0.000 1.000 122 V HN 1.000 nan 8.190 nan 0.000 0.433 123 E N 4.005 124.251 120.200 0.076 0.000 2.222 123 E HA 0.657 5.008 4.350 0.000 0.000 0.272 123 E C -1.540 174.956 176.600 -0.173 0.000 0.982 123 E CA -0.745 55.722 56.400 0.111 0.000 0.842 123 E CB 1.751 31.538 29.700 0.145 0.000 1.144 123 E HN 0.394 nan 8.360 nan 0.000 0.397 124 F N 1.306 121.332 119.950 0.127 0.000 2.564 124 F HA 0.211 4.738 4.527 0.000 0.000 0.361 124 F C -0.359 175.487 175.800 0.077 0.000 1.161 124 F CA -0.926 57.156 58.000 0.135 0.000 1.198 124 F CB 1.131 40.157 39.000 0.044 0.000 1.424 124 F HN 0.424 nan 8.300 nan 0.000 0.517 125 D N 1.404 121.836 120.400 0.053 0.000 2.343 125 D HA 0.098 4.738 4.640 0.000 0.000 0.255 125 D C 1.222 177.431 176.300 -0.152 0.000 1.187 125 D CA 0.348 54.286 54.000 -0.103 0.000 0.875 125 D CB 1.414 41.998 40.800 -0.359 0.000 1.136 125 D HN 0.566 nan 8.370 nan 0.000 0.469 126 T N 0.819 115.375 114.554 0.002 0.000 3.014 126 T HA 0.126 4.477 4.350 0.000 0.000 0.250 126 T C 0.594 175.315 174.700 0.036 0.000 1.060 126 T CA -0.253 61.853 62.100 0.011 0.000 1.040 126 T CB 0.093 69.027 68.868 0.109 0.000 0.971 126 T HN 0.227 nan 8.240 nan 0.000 0.497 127 F N 2.250 122.156 119.950 -0.073 0.000 2.482 127 F HA 0.518 5.045 4.527 0.000 0.000 0.331 127 F C -0.142 175.602 175.800 -0.093 0.000 1.115 127 F CA -1.352 56.607 58.000 -0.068 0.000 0.955 127 F CB 2.039 41.012 39.000 -0.046 0.000 1.136 127 F HN -0.036 nan 8.300 nan 0.000 0.452 128 Q N 5.135 124.450 119.800 -0.809 0.000 2.389 128 Q HA 0.249 4.589 4.340 0.000 0.000 0.244 128 Q C -0.832 174.845 176.000 -0.539 0.000 1.056 128 Q CA -0.353 55.144 55.803 -0.510 0.000 0.908 128 Q CB 0.247 28.747 28.738 -0.395 0.000 1.273 128 Q HN 0.761 nan 8.270 nan 0.000 0.471 129 N N 0.512 118.972 118.700 -0.401 0.000 2.366 129 N HA 0.054 4.795 4.740 0.000 0.000 0.277 129 N C 1.015 176.176 175.510 -0.582 0.000 1.275 129 N CA 0.484 53.170 53.050 -0.608 0.000 0.964 129 N CB 0.600 38.169 38.487 -1.530 0.000 1.167 129 N HN 0.659 nan 8.380 nan 0.000 0.568 130 T N -3.042 111.182 114.554 -0.550 0.000 3.007 130 T HA -0.094 4.256 4.350 0.000 0.000 0.270 130 T C 1.011 175.659 174.700 -0.086 0.000 1.107 130 T CA 0.925 62.891 62.100 -0.224 0.000 1.118 130 T CB -0.420 68.403 68.868 -0.075 0.000 0.889 130 T HN 0.760 nan 8.240 nan 0.000 0.506 131 W N 0.538 121.850 121.300 0.020 0.000 3.127 131 W HA 0.551 5.211 4.660 0.000 0.000 0.344 131 W C -0.786 175.729 176.519 -0.007 0.000 1.151 131 W CA -1.363 55.981 57.345 -0.001 0.000 1.765 131 W CB -0.040 29.414 29.460 -0.010 0.000 1.085 131 W HN -0.108 nan 8.180 nan 0.000 0.596 132 D N 1.800 122.178 120.400 -0.036 0.000 2.229 132 D HA 0.336 4.976 4.640 0.000 0.000 0.249 132 D C -2.137 174.168 176.300 0.008 0.000 1.027 132 D CA -1.434 52.607 54.000 0.069 0.000 0.923 132 D CB 1.520 42.384 40.800 0.107 0.000 1.174 132 D HN -0.179 nan 8.370 nan 0.000 0.443 133 P HA 0.282 nan 4.420 nan 0.000 0.301 133 P C -0.737 176.607 177.300 0.074 0.000 1.309 133 P CA -0.360 62.712 63.100 -0.046 0.000 0.782 133 P CB 0.135 31.747 31.700 -0.147 0.000 1.282 134 Q N -0.047 119.793 119.800 0.067 0.000 2.262 134 Q HA 0.352 4.692 4.340 0.000 0.000 0.298 134 Q C 0.312 176.503 176.000 0.318 0.000 1.083 134 Q CA 0.040 55.907 55.803 0.107 0.000 0.962 134 Q CB -1.492 27.238 28.738 -0.013 0.000 1.104 134 Q HN 0.406 nan 8.270 nan 0.000 0.376 135 V N 0.463 120.472 119.914 0.159 0.000 3.109 135 V HA 0.876 4.996 4.120 0.000 0.000 0.317 135 V C -2.208 173.820 176.094 -0.109 0.000 1.074 135 V CA -2.165 60.136 62.300 0.002 0.000 1.033 135 V CB 1.613 33.331 31.823 -0.176 0.000 1.111 135 V HN 0.878 nan 8.190 nan 0.000 0.458 136 P HA 0.375 nan 4.420 nan 0.000 0.276 136 P C -1.114 175.804 177.300 -0.637 0.000 1.244 136 P CA 0.225 62.963 63.100 -0.603 0.000 0.801 136 P CB 0.546 31.767 31.700 -0.798 0.000 1.006 137 H N -0.901 118.107 119.070 -0.103 0.000 3.037 137 H HA 0.499 5.055 4.556 0.000 0.000 0.355 137 H C -1.076 174.400 175.328 0.247 0.000 1.263 137 H CA -1.058 55.067 56.048 0.129 0.000 1.129 137 H CB 0.694 30.500 29.762 0.073 0.000 1.861 137 H HN 0.184 nan 8.280 nan 0.000 0.546 138 I N 1.337 122.105 120.570 0.330 0.000 2.396 138 I HA 0.472 4.642 4.170 0.000 0.000 0.292 138 I C 0.530 176.678 176.117 0.052 0.000 0.999 138 I CA -0.265 60.989 61.300 -0.077 0.000 1.310 138 I CB 1.678 39.548 38.000 -0.216 0.000 1.404 138 I HN 0.745 nan 8.210 nan 0.000 0.496 139 G N 6.388 115.174 108.800 -0.024 0.000 2.662 139 G HA2 0.655 4.615 3.960 0.000 0.000 0.302 139 G HA3 0.655 4.615 3.960 0.000 0.000 0.302 139 G C -0.966 173.922 174.900 -0.020 0.000 1.389 139 G CA -0.493 44.624 45.100 0.028 0.000 0.998 139 G HN 0.483 nan 8.290 nan 0.000 0.502 140 I N 2.530 123.096 120.570 -0.007 0.000 2.287 140 I HA 0.184 4.354 4.170 0.000 0.000 0.290 140 I C -0.786 175.298 176.117 -0.055 0.000 1.069 140 I CA -0.654 60.640 61.300 -0.010 0.000 1.237 140 I CB 1.147 39.196 38.000 0.083 0.000 1.418 140 I HN 0.248 nan 8.210 nan 0.000 0.481 141 D N 7.057 127.377 120.400 -0.134 0.000 2.317 141 D HA 0.229 4.869 4.640 0.000 0.000 0.234 141 D C -0.211 176.033 176.300 -0.093 0.000 1.112 141 D CA -0.165 53.744 54.000 -0.152 0.000 0.840 141 D CB 2.337 43.023 40.800 -0.190 0.000 1.078 141 D HN 0.082 nan 8.370 nan 0.000 0.486 142 V N 3.803 123.711 119.914 -0.010 0.000 2.239 142 V HA 0.183 4.303 4.120 0.000 0.000 0.267 142 V C 0.490 176.621 176.094 0.062 0.000 1.056 142 V CA -0.831 61.553 62.300 0.140 0.000 0.830 142 V CB -0.241 31.684 31.823 0.170 0.000 1.090 142 V HN 0.568 nan 8.190 nan 0.000 0.459 143 N N 1.894 120.692 118.700 0.162 0.000 2.780 143 N HA -0.173 4.567 4.740 0.000 0.000 0.248 143 N C -0.090 175.402 175.510 -0.028 0.000 1.102 143 N CA 1.426 54.563 53.050 0.144 0.000 0.697 143 N CB -0.630 37.868 38.487 0.018 0.000 1.028 143 N HN 0.852 nan 8.380 nan 0.000 0.554 144 S N -2.206 113.264 115.700 -0.384 0.000 2.678 144 S HA 0.539 5.010 4.470 0.000 0.000 0.290 144 S C 0.828 174.699 174.600 -1.214 0.000 1.047 144 S CA 0.040 57.833 58.200 -0.678 0.000 0.851 144 S CB 0.592 63.568 63.200 -0.374 0.000 1.058 144 S HN 0.371 nan 8.310 nan 0.000 0.451 145 I N 2.519 122.405 120.570 -1.140 0.000 2.830 145 I HA 0.343 4.513 4.170 0.000 0.000 0.263 145 I C 1.022 176.733 176.117 -0.677 0.000 1.230 145 I CA 1.170 61.895 61.300 -0.958 0.000 1.480 145 I CB -0.785 36.687 38.000 -0.880 0.000 1.095 145 I HN 0.571 nan 8.210 nan 0.000 0.455 146 V N 2.886 122.423 119.914 -0.629 0.000 2.287 146 V HA 0.187 4.307 4.120 0.000 0.000 0.246 146 V C 0.979 176.941 176.094 -0.219 0.000 1.165 146 V CA -0.501 61.586 62.300 -0.356 0.000 1.088 146 V CB -1.164 30.488 31.823 -0.284 0.000 1.242 146 V HN 0.614 nan 8.190 nan 0.000 0.497 147 S N 3.266 118.882 115.700 -0.140 0.000 2.571 147 S HA -0.072 4.398 4.470 0.000 0.000 0.298 147 S C 1.582 176.142 174.600 -0.067 0.000 1.280 147 S CA 0.440 58.585 58.200 -0.091 0.000 1.052 147 S CB 0.599 63.775 63.200 -0.041 0.000 0.799 147 S HN 1.033 nan 8.310 nan 0.000 0.501 148 S N 1.719 117.394 115.700 -0.042 0.000 2.461 148 S HA 0.151 4.621 4.470 0.000 0.000 0.228 148 S C 0.380 174.979 174.600 -0.002 0.000 1.005 148 S CA 0.386 58.577 58.200 -0.015 0.000 0.942 148 S CB 0.002 63.211 63.200 0.016 0.000 0.776 148 S HN 0.634 nan 8.310 nan 0.000 0.514 149 K N 0.766 121.166 120.400 -0.001 0.000 2.557 149 K HA 0.396 4.716 4.320 0.000 0.000 0.261 149 K C -1.415 175.181 176.600 -0.007 0.000 0.932 149 K CA -0.181 56.108 56.287 0.005 0.000 0.829 149 K CB 2.318 34.836 32.500 0.031 0.000 1.358 149 K HN 0.361 nan 8.250 nan 0.000 0.430 150 T N -0.843 113.700 114.554 -0.019 0.000 2.883 150 T HA 0.776 5.126 4.350 0.000 0.000 0.296 150 T C -1.447 173.273 174.700 0.033 0.000 1.117 150 T CA -0.892 61.191 62.100 -0.028 0.000 1.006 150 T CB 1.675 70.424 68.868 -0.197 0.000 1.191 150 T HN 0.367 nan 8.240 nan 0.000 0.508 151 L N 1.615 122.897 121.223 0.099 0.000 2.505 151 L HA 0.445 4.785 4.340 0.000 0.000 0.266 151 L C -0.766 176.259 176.870 0.258 0.000 0.954 151 L CA -0.489 54.450 54.840 0.166 0.000 0.852 151 L CB 1.967 44.123 42.059 0.162 0.000 1.282 151 L HN 1.040 nan 8.230 nan 0.000 0.403 152 H N 4.494 123.659 119.070 0.158 0.000 2.629 152 H HA 0.464 5.020 4.556 0.000 0.000 0.357 152 H C -1.495 173.895 175.328 0.104 0.000 1.121 152 H CA 0.312 56.436 56.048 0.127 0.000 1.406 152 H CB 0.959 30.757 29.762 0.060 0.000 1.456 152 H HN 0.594 nan 8.280 nan 0.000 0.579 153 F N 0.130 119.657 119.950 -0.705 0.000 2.631 153 F HA 0.493 5.020 4.527 0.000 0.000 0.308 153 F C -1.010 174.443 175.800 -0.578 0.000 1.097 153 F CA -1.069 56.429 58.000 -0.836 0.000 0.952 153 F CB 0.652 38.910 39.000 -1.236 0.000 1.307 153 F HN 0.504 nan 8.300 nan 0.000 0.450 154 Q N 2.679 122.372 119.800 -0.179 0.000 2.296 154 Q HA 0.630 4.970 4.340 0.000 0.000 0.257 154 Q C -1.346 174.648 176.000 -0.011 0.000 0.942 154 Q CA -0.733 55.016 55.803 -0.092 0.000 0.939 154 Q CB 1.287 30.092 28.738 0.111 0.000 1.198 154 Q HN 0.903 nan 8.270 nan 0.000 0.429 155 L N 1.896 123.033 121.223 -0.143 0.000 2.349 155 L HA 0.380 4.720 4.340 0.000 0.000 0.275 155 L C -0.283 176.464 176.870 -0.205 0.000 1.115 155 L CA -0.130 54.715 54.840 0.008 0.000 0.820 155 L CB 1.600 43.703 42.059 0.074 0.000 1.135 155 L HN 0.667 nan 8.230 nan 0.000 0.445 156 E N 4.690 124.593 120.200 -0.496 0.000 1.993 156 E HA 0.099 4.449 4.350 0.000 0.000 0.271 156 E C -0.477 176.059 176.600 -0.106 0.000 1.008 156 E CA -0.120 56.053 56.400 -0.379 0.000 0.814 156 E CB 0.211 29.550 29.700 -0.602 0.000 1.098 156 E HN 0.602 nan 8.360 nan 0.000 0.407 157 N N 1.422 120.093 118.700 -0.048 0.000 2.332 157 N HA -0.099 4.641 4.740 0.000 0.000 0.274 157 N C 1.001 176.525 175.510 0.023 0.000 1.351 157 N CA 0.832 53.883 53.050 0.003 0.000 0.875 157 N CB 0.129 38.607 38.487 -0.015 0.000 1.140 157 N HN 0.713 nan 8.380 nan 0.000 0.489 158 G N 2.232 111.070 108.800 0.063 0.000 2.184 158 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 158 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 158 G C 0.361 175.318 174.900 0.094 0.000 0.975 158 G CA 0.081 45.222 45.100 0.068 0.000 0.642 158 G HN 0.828 nan 8.290 nan 0.000 0.536 159 G N -0.880 107.988 108.800 0.115 0.000 2.425 159 G HA2 0.633 4.593 3.960 0.000 0.000 0.302 159 G HA3 0.633 4.593 3.960 0.000 0.000 0.302 159 G C 0.178 175.220 174.900 0.237 0.000 1.159 159 G CA 0.017 45.203 45.100 0.142 0.000 0.865 159 G HN 0.879 nan 8.290 nan 0.000 0.515 160 V N 0.854 120.879 119.914 0.184 0.000 2.572 160 V HA 0.460 4.580 4.120 0.000 0.000 0.291 160 V C 0.823 176.921 176.094 0.006 0.000 1.039 160 V CA -0.077 62.283 62.300 0.101 0.000 1.055 160 V CB 0.758 32.618 31.823 0.061 0.000 0.969 160 V HN 0.970 nan 8.190 nan 0.000 0.482 161 A N 5.069 127.672 122.820 -0.361 0.000 2.331 161 A HA 0.631 4.951 4.320 0.000 0.000 0.320 161 A C -0.207 176.841 177.584 -0.894 0.000 1.138 161 A CA -0.776 50.669 52.037 -0.987 0.000 0.790 161 A CB 0.661 18.646 19.000 -1.691 0.000 1.206 161 A HN 0.757 nan 8.150 nan 0.000 0.470 162 N N 1.467 119.690 118.700 -0.794 0.000 2.425 162 N HA 0.449 5.189 4.740 0.000 0.000 0.268 162 N C -1.171 173.978 175.510 -0.601 0.000 0.991 162 N CA -0.054 52.655 53.050 -0.568 0.000 0.931 162 N CB 1.922 40.164 38.487 -0.408 0.000 1.130 162 N HN 0.350 nan 8.380 nan 0.000 0.493 163 V N 2.623 122.148 119.914 -0.649 0.000 2.513 163 V HA 0.466 4.586 4.120 0.000 0.000 0.299 163 V C 0.011 175.818 176.094 -0.479 0.000 1.035 163 V CA -0.696 61.223 62.300 -0.635 0.000 0.889 163 V CB 2.115 33.278 31.823 -1.100 0.000 0.988 163 V HN 0.254 nan 8.190 nan 0.000 0.440 164 V N 6.232 125.989 119.914 -0.262 0.000 2.525 164 V HA 0.533 4.653 4.120 0.000 0.000 0.299 164 V C -0.497 175.547 176.094 -0.084 0.000 1.034 164 V CA -0.329 61.876 62.300 -0.160 0.000 0.863 164 V CB 1.869 33.626 31.823 -0.110 0.000 0.999 164 V HN 0.689 nan 8.190 nan 0.000 0.423 165 I N 4.817 125.353 120.570 -0.057 0.000 2.406 165 I HA 0.553 4.723 4.170 0.000 0.000 0.290 165 I C -0.334 175.755 176.117 -0.047 0.000 0.999 165 I CA -0.543 60.761 61.300 0.006 0.000 1.124 165 I CB 1.871 39.904 38.000 0.055 0.000 1.289 165 I HN 0.499 nan 8.210 nan 0.000 0.441 166 K N 5.758 126.112 120.400 -0.077 0.000 2.443 166 K HA 0.440 4.761 4.320 0.000 0.000 0.252 166 K C -1.972 174.492 176.600 -0.226 0.000 0.933 166 K CA -0.660 55.513 56.287 -0.190 0.000 0.792 166 K CB 2.146 34.563 32.500 -0.139 0.000 1.185 166 K HN 0.449 nan 8.250 nan 0.000 0.425 167 Y N 2.943 122.855 120.300 -0.646 0.000 2.361 167 Y HA 0.345 4.896 4.550 0.000 0.000 0.337 167 Y C -1.371 174.303 175.900 -0.375 0.000 0.965 167 Y CA -1.062 56.686 58.100 -0.586 0.000 1.091 167 Y CB 1.494 39.325 38.460 -1.048 0.000 1.182 167 Y HN 0.568 nan 8.280 nan 0.000 0.450 168 D N 5.054 124.984 120.400 -0.784 0.000 2.427 168 D HA 0.276 4.916 4.640 0.000 0.000 0.226 168 D C 1.049 176.865 176.300 -0.807 0.000 1.076 168 D CA 0.496 54.132 54.000 -0.606 0.000 0.849 168 D CB 1.834 42.428 40.800 -0.345 0.000 1.052 168 D HN 0.937 nan 8.370 nan 0.000 0.515 169 S N 5.391 120.719 115.700 -0.620 0.000 2.359 169 S HA -0.146 4.324 4.470 0.000 0.000 0.223 169 S C 0.071 174.527 174.600 -0.242 0.000 1.039 169 S CA 1.379 59.351 58.200 -0.380 0.000 1.042 169 S CB -1.133 62.006 63.200 -0.102 0.000 0.915 169 S HN 0.376 nan 8.310 nan 0.000 0.439 170 P HA -0.145 nan 4.420 nan 0.000 0.217 170 P C 1.233 178.463 177.300 -0.117 0.000 1.151 170 P CA 2.375 65.403 63.100 -0.121 0.000 0.849 170 P CB -0.478 31.159 31.700 -0.106 0.000 0.787 171 T N -5.375 109.082 114.554 -0.160 0.000 3.001 171 T HA 0.212 4.562 4.350 0.000 0.000 0.251 171 T C 0.809 175.445 174.700 -0.107 0.000 1.040 171 T CA -0.332 61.698 62.100 -0.117 0.000 0.985 171 T CB -0.362 68.441 68.868 -0.109 0.000 1.011 171 T HN 0.059 nan 8.240 nan 0.000 0.509 172 K N 0.926 121.216 120.400 -0.184 0.000 3.129 172 K HA -0.123 4.197 4.320 0.000 0.000 0.273 172 K C -0.592 176.041 176.600 0.056 0.000 1.123 172 K CA 0.399 56.656 56.287 -0.050 0.000 0.800 172 K CB -2.145 30.394 32.500 0.065 0.000 1.238 172 K HN 0.555 nan 8.250 nan 0.000 0.492 173 I N 1.567 122.081 120.570 -0.093 0.000 2.315 173 I HA 0.205 4.375 4.170 0.000 0.000 0.291 173 I C 0.091 176.273 176.117 0.108 0.000 1.006 173 I CA -0.921 60.389 61.300 0.016 0.000 1.265 173 I CB 0.933 38.908 38.000 -0.043 0.000 1.387 173 I HN 0.029 nan 8.210 nan 0.000 0.475 174 L N 7.681 129.042 121.223 0.229 0.000 2.280 174 L HA 0.471 4.812 4.340 0.000 0.000 0.287 174 L C -0.633 176.328 176.870 0.153 0.000 1.023 174 L CA 0.012 55.007 54.840 0.259 0.000 0.819 174 L CB 1.064 43.315 42.059 0.321 0.000 1.212 174 L HN 0.561 nan 8.230 nan 0.000 0.420 175 N N 3.728 122.484 118.700 0.094 0.000 2.284 175 N HA 0.637 5.377 4.740 0.000 0.000 0.300 175 N C -1.837 173.712 175.510 0.066 0.000 1.047 175 N CA -0.500 52.589 53.050 0.064 0.000 0.821 175 N CB 2.086 40.584 38.487 0.019 0.000 1.337 175 N HN 0.336 nan 8.380 nan 0.000 0.482 176 V N 3.196 123.153 119.914 0.073 0.000 2.487 176 V HA 0.551 4.671 4.120 0.000 0.000 0.298 176 V C -0.667 175.455 176.094 0.047 0.000 1.028 176 V CA -0.689 61.655 62.300 0.073 0.000 0.860 176 V CB 1.627 33.506 31.823 0.092 0.000 0.991 176 V HN 0.505 nan 8.190 nan 0.000 0.427 177 V N 5.972 125.896 119.914 0.017 0.000 2.588 177 V HA 0.530 4.651 4.120 0.000 0.000 0.304 177 V C -0.743 175.322 176.094 -0.048 0.000 1.042 177 V CA -0.662 61.635 62.300 -0.004 0.000 0.877 177 V CB 1.878 33.683 31.823 -0.030 0.000 0.996 177 V HN 0.650 nan 8.190 nan 0.000 0.425 178 L N 4.781 125.988 121.223 -0.026 0.000 2.325 178 L HA 0.940 5.280 4.340 0.000 0.000 0.281 178 L C -0.042 176.714 176.870 -0.190 0.000 1.004 178 L CA -0.171 54.588 54.840 -0.135 0.000 0.823 178 L CB 1.230 43.256 42.059 -0.055 0.000 1.236 178 L HN 0.794 nan 8.230 nan 0.000 0.415 179 A N 4.445 126.998 122.820 -0.446 0.000 2.371 179 A HA 0.789 5.109 4.320 0.000 0.000 0.311 179 A C -1.515 175.629 177.584 -0.733 0.000 1.068 179 A CA -0.325 51.425 52.037 -0.480 0.000 0.744 179 A CB 0.762 19.459 19.000 -0.505 0.000 1.239 179 A HN 0.532 nan 8.150 nan 0.000 0.435 180 F N 1.837 121.641 119.950 -0.244 0.000 2.443 180 F HA 0.338 4.865 4.527 0.000 0.000 0.369 180 F C 1.093 176.827 175.800 -0.110 0.000 1.090 180 F CA -0.173 57.731 58.000 -0.159 0.000 1.129 180 F CB 0.957 39.967 39.000 0.017 0.000 1.367 180 F HN 0.873 nan 8.300 nan 0.000 0.465 181 H N -0.092 119.043 119.070 0.108 0.000 2.321 181 H HA -0.170 4.386 4.556 0.000 0.000 0.300 181 H C 2.306 177.680 175.328 0.077 0.000 1.087 181 H CA 1.631 57.717 56.048 0.063 0.000 1.319 181 H CB 0.257 30.030 29.762 0.018 0.000 1.379 181 H HN 0.557 nan 8.280 nan 0.000 0.501 182 S N 0.587 116.412 115.700 0.208 0.000 2.372 182 S HA -0.194 4.276 4.470 0.000 0.000 0.227 182 S C 2.139 176.805 174.600 0.109 0.000 1.044 182 S CA 1.879 60.160 58.200 0.136 0.000 1.050 182 S CB -0.897 62.373 63.200 0.118 0.000 0.901 182 S HN 0.198 nan 8.310 nan 0.000 0.447 183 V N 1.148 121.134 119.914 0.121 0.000 3.354 183 V HA 0.380 4.500 4.120 0.000 0.000 0.258 183 V C 1.527 177.677 176.094 0.093 0.000 1.159 183 V CA 0.322 62.674 62.300 0.087 0.000 1.125 183 V CB -1.123 30.737 31.823 0.062 0.000 0.774 183 V HN 0.899 nan 8.190 nan 0.000 0.464 184 G N 2.639 111.515 108.800 0.128 0.000 2.385 184 G HA2 -0.192 3.768 3.960 0.000 0.000 0.294 184 G HA3 -0.192 3.768 3.960 0.000 0.000 0.294 184 G C 0.105 175.046 174.900 0.069 0.000 1.070 184 G CA 0.452 45.618 45.100 0.109 0.000 1.172 184 G HN 0.813 nan 8.290 nan 0.000 0.516 185 T N -2.821 111.780 114.554 0.077 0.000 2.876 185 T HA 0.790 5.140 4.350 0.000 0.000 0.289 185 T C -0.416 174.194 174.700 -0.149 0.000 1.014 185 T CA -0.457 61.620 62.100 -0.040 0.000 0.986 185 T CB 3.043 71.936 68.868 0.041 0.000 1.021 185 T HN 1.280 nan 8.240 nan 0.000 0.458 186 V N 2.362 122.072 119.914 -0.339 0.000 2.577 186 V HA 0.537 4.657 4.120 0.000 0.000 0.303 186 V C -1.596 174.226 176.094 -0.452 0.000 1.042 186 V CA -1.087 61.036 62.300 -0.294 0.000 0.872 186 V CB 0.977 32.726 31.823 -0.123 0.000 0.998 186 V HN 0.940 nan 8.190 nan 0.000 0.423 187 Y N 1.646 121.970 120.300 0.040 0.000 2.328 187 Y HA 0.696 5.247 4.550 0.000 0.000 0.336 187 Y C 0.456 176.369 175.900 0.021 0.000 0.960 187 Y CA -0.529 57.607 58.100 0.060 0.000 1.134 187 Y CB 2.275 40.785 38.460 0.084 0.000 1.166 187 Y HN 0.634 nan 8.280 nan 0.000 0.464 188 T N 5.024 119.671 114.554 0.156 0.000 2.848 188 T HA 0.685 5.035 4.350 0.000 0.000 0.285 188 T C -1.861 172.899 174.700 0.099 0.000 0.995 188 T CA -0.513 61.644 62.100 0.095 0.000 0.970 188 T CB 0.523 69.421 68.868 0.050 0.000 0.976 188 T HN 0.505 nan 8.240 nan 0.000 0.441 189 L N 4.222 125.494 121.223 0.082 0.000 2.436 189 L HA 0.835 5.175 4.340 0.000 0.000 0.268 189 L C -1.138 175.774 176.870 0.070 0.000 0.974 189 L CA -0.007 54.879 54.840 0.076 0.000 0.826 189 L CB 2.274 44.377 42.059 0.074 0.000 1.291 189 L HN 0.672 nan 8.230 nan 0.000 0.406 190 S N 4.114 119.855 115.700 0.068 0.000 2.569 190 S HA 0.691 5.161 4.470 0.000 0.000 0.280 190 S C -1.110 173.538 174.600 0.079 0.000 1.111 190 S CA -0.827 57.418 58.200 0.075 0.000 0.887 190 S CB 1.931 65.164 63.200 0.056 0.000 1.095 190 S HN 0.810 nan 8.310 nan 0.000 0.476 191 N N 0.187 118.948 118.700 0.102 0.000 3.039 191 N HA 0.529 5.269 4.740 0.000 0.000 0.257 191 N C -1.717 173.865 175.510 0.119 0.000 1.497 191 N CA -0.704 52.406 53.050 0.100 0.000 0.861 191 N CB 1.183 39.734 38.487 0.107 0.000 1.479 191 N HN 0.509 nan 8.380 nan 0.000 0.547 192 I N 2.134 122.768 120.570 0.106 0.000 2.353 192 I HA 0.374 4.544 4.170 0.000 0.000 0.293 192 I C -0.779 175.420 176.117 0.138 0.000 0.992 192 I CA -0.621 60.748 61.300 0.116 0.000 1.268 192 I CB 1.543 39.589 38.000 0.075 0.000 1.387 192 I HN 0.182 nan 8.210 nan 0.000 0.478 193 V N 4.918 124.941 119.914 0.181 0.000 2.733 193 V HA 0.276 4.396 4.120 0.000 0.000 0.306 193 V C -0.820 175.358 176.094 0.140 0.000 1.084 193 V CA -0.691 61.689 62.300 0.132 0.000 0.905 193 V CB 2.245 34.112 31.823 0.072 0.000 1.010 193 V HN 0.591 nan 8.190 nan 0.000 0.424 194 D N 3.564 124.003 120.400 0.064 0.000 2.485 194 D HA 0.395 5.035 4.640 0.000 0.000 0.229 194 D C 0.995 177.291 176.300 -0.007 0.000 1.101 194 D CA -0.221 53.814 54.000 0.059 0.000 0.906 194 D CB 1.299 42.108 40.800 0.016 0.000 1.019 194 D HN 0.447 nan 8.370 nan 0.000 0.516 195 L N 2.882 124.100 121.223 -0.008 0.000 2.042 195 L HA -0.185 4.155 4.340 0.000 0.000 0.210 195 L C 2.399 179.283 176.870 0.023 0.000 1.076 195 L CA 1.125 55.973 54.840 0.014 0.000 0.749 195 L CB -0.197 41.885 42.059 0.039 0.000 0.893 195 L HN 0.363 nan 8.230 nan 0.000 0.432 196 K N -0.102 120.188 120.400 -0.184 0.000 2.103 196 K HA -0.227 4.093 4.320 0.000 0.000 0.207 196 K C 2.098 178.444 176.600 -0.424 0.000 1.048 196 K CA 1.474 57.361 56.287 -0.666 0.000 0.930 196 K CB 0.054 32.115 32.500 -0.732 0.000 0.716 196 K HN 0.393 nan 8.250 nan 0.000 0.444 197 Q N -0.381 119.295 119.800 -0.206 0.000 2.163 197 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 197 Q C 1.657 177.612 176.000 -0.075 0.000 0.954 197 Q CA 0.746 56.473 55.803 -0.127 0.000 0.851 197 Q CB 0.279 28.963 28.738 -0.091 0.000 0.928 197 Q HN 0.275 nan 8.270 nan 0.000 0.459 198 E N -0.235 119.916 120.200 -0.082 0.000 2.347 198 E HA -0.054 4.296 4.350 0.000 0.000 0.196 198 E C -0.186 176.209 176.600 -0.342 0.000 1.008 198 E CA 0.712 56.997 56.400 -0.192 0.000 0.852 198 E CB 0.244 29.815 29.700 -0.215 0.000 0.783 198 E HN 0.190 nan 8.360 nan 0.000 0.505 199 F N 0.772 120.776 119.950 0.091 0.000 2.584 199 F HA 0.225 4.753 4.527 0.000 0.000 0.328 199 F C -1.659 174.314 175.800 0.289 0.000 1.407 199 F CA -2.166 55.953 58.000 0.199 0.000 1.145 199 F CB 1.592 40.747 39.000 0.258 0.000 1.440 199 F HN -0.132 nan 8.300 nan 0.000 0.580 200 P HA -0.065 nan 4.420 nan 0.000 0.222 200 P C 0.298 177.865 177.300 0.444 0.000 1.153 200 P CA 1.185 64.444 63.100 0.265 0.000 0.798 200 P CB 0.500 32.263 31.700 0.106 0.000 0.796 201 N N 0.067 118.989 118.700 0.369 0.000 2.321 201 N HA 0.233 4.973 4.740 0.000 0.000 0.242 201 N C 0.298 175.967 175.510 0.266 0.000 1.141 201 N CA 0.316 53.541 53.050 0.292 0.000 0.864 201 N CB 0.580 39.184 38.487 0.195 0.000 1.100 201 N HN 0.187 nan 8.380 nan 0.000 0.510 202 S N 0.049 115.949 115.700 0.333 0.000 2.626 202 S HA 0.371 4.842 4.470 0.000 0.000 0.275 202 S C 0.351 174.903 174.600 -0.081 0.000 1.175 202 S CA -0.597 57.695 58.200 0.154 0.000 0.982 202 S CB 1.133 64.439 63.200 0.177 0.000 1.093 202 S HN 0.019 nan 8.310 nan 0.000 0.472 203 E N 0.509 120.479 120.200 -0.384 0.000 2.447 203 E HA 0.127 4.477 4.350 0.000 0.000 0.195 203 E C -0.881 175.278 176.600 -0.735 0.000 1.028 203 E CA 0.360 56.167 56.400 -0.988 0.000 0.876 203 E CB 0.367 29.507 29.700 -0.934 0.000 0.885 203 E HN 0.748 nan 8.360 nan 0.000 0.500 204 W N 0.677 121.807 121.300 -0.283 0.000 2.844 204 W HA 0.457 5.117 4.660 -0.000 0.000 0.340 204 W C -0.531 175.865 176.519 -0.204 0.000 1.093 204 W CA -0.888 56.337 57.345 -0.199 0.000 1.212 204 W CB 1.263 30.635 29.460 -0.146 0.000 1.422 204 W HN -0.313 nan 8.180 nan 0.000 0.515 205 V N -0.362 119.560 119.914 0.012 0.000 3.159 205 V HA 0.606 4.726 4.120 0.000 0.000 0.308 205 V C -1.007 175.058 176.094 -0.049 0.000 1.190 205 V CA -1.256 60.969 62.300 -0.125 0.000 1.037 205 V CB 2.090 33.672 31.823 -0.402 0.000 1.060 205 V HN 0.551 nan 8.190 nan 0.000 0.437 206 N N 1.094 119.761 118.700 -0.055 0.000 2.425 206 N HA 0.581 5.321 4.740 0.000 0.000 0.268 206 N C -0.620 174.808 175.510 -0.137 0.000 0.991 206 N CA -0.189 52.839 53.050 -0.036 0.000 0.931 206 N CB 2.014 40.507 38.487 0.009 0.000 1.130 206 N HN 0.666 nan 8.380 nan 0.000 0.493 207 V N 1.097 120.920 119.914 -0.153 0.000 2.607 207 V HA 0.770 4.890 4.120 0.000 0.000 0.289 207 V C 0.973 176.890 176.094 -0.295 0.000 1.053 207 V CA -0.200 61.934 62.300 -0.278 0.000 0.996 207 V CB 1.242 32.934 31.823 -0.218 0.000 0.995 207 V HN 0.834 nan 8.190 nan 0.000 0.476 208 G N 3.153 111.479 108.800 -0.791 0.000 2.559 208 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 208 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 208 G C -2.012 172.249 174.900 -1.065 0.000 1.424 208 G CA -0.793 43.787 45.100 -0.866 0.000 0.786 208 G HN 0.571 nan 8.290 nan 0.000 0.485 209 L N 0.694 121.542 121.223 -0.625 0.000 2.365 209 L HA 0.790 5.130 4.340 0.000 0.000 0.273 209 L C 0.010 176.876 176.870 -0.007 0.000 1.000 209 L CA -0.824 53.768 54.840 -0.413 0.000 0.819 209 L CB 2.204 43.839 42.059 -0.706 0.000 1.284 209 L HN 0.602 nan 8.230 nan 0.000 0.418 210 S N 1.887 117.641 115.700 0.090 0.000 2.569 210 S HA 0.961 5.431 4.470 0.000 0.000 0.280 210 S C -1.424 173.111 174.600 -0.109 0.000 1.111 210 S CA -0.190 58.030 58.200 0.033 0.000 0.887 210 S CB 2.075 65.279 63.200 0.008 0.000 1.095 210 S HN 0.799 nan 8.310 nan 0.000 0.476 211 A N 1.619 124.335 122.820 -0.172 0.000 2.604 211 A HA 0.865 5.185 4.320 0.000 0.000 0.295 211 A C -0.675 176.765 177.584 -0.239 0.000 1.067 211 A CA -0.421 51.416 52.037 -0.334 0.000 0.683 211 A CB 1.379 20.047 19.000 -0.553 0.000 1.281 211 A HN 1.406 nan 8.150 nan 0.000 0.407 212 T N -1.221 113.179 114.554 -0.258 0.000 2.923 212 T HA 0.772 5.122 4.350 0.000 0.000 0.311 212 T C -0.176 174.554 174.700 0.049 0.000 1.183 212 T CA 0.010 62.068 62.100 -0.069 0.000 1.020 212 T CB 1.267 70.103 68.868 -0.053 0.000 1.165 212 T HN 1.674 nan 8.240 nan 0.000 0.482 213 T N -0.169 114.430 114.554 0.077 0.000 2.944 213 T HA 0.758 5.108 4.350 0.000 0.000 0.284 213 T C 1.053 175.748 174.700 -0.008 0.000 1.010 213 T CA -0.378 61.773 62.100 0.085 0.000 1.025 213 T CB 0.979 69.888 68.868 0.067 0.000 1.079 213 T HN 1.087 nan 8.240 nan 0.000 0.516 214 G N -0.957 107.815 108.800 -0.047 0.000 2.712 214 G HA2 0.381 4.341 3.960 0.000 0.000 0.258 214 G HA3 0.381 4.341 3.960 0.000 0.000 0.258 214 G C 0.691 175.522 174.900 -0.114 0.000 1.241 214 G CA -0.047 44.970 45.100 -0.139 0.000 0.923 214 G HN 1.103 nan 8.290 nan 0.000 0.548 215 Y N -1.710 118.498 120.300 -0.154 0.000 2.205 215 Y HA 0.468 5.018 4.550 0.000 0.000 0.292 215 Y C 2.360 178.212 175.900 -0.079 0.000 1.119 215 Y CA 1.440 59.478 58.100 -0.103 0.000 1.117 215 Y CB -1.363 37.031 38.460 -0.110 0.000 1.037 215 Y HN 1.025 nan 8.280 nan 0.000 0.510 216 Q N 1.723 121.469 119.800 -0.089 0.000 2.469 216 Q HA 0.495 4.835 4.340 0.000 0.000 0.279 216 Q C 0.466 176.437 176.000 -0.048 0.000 1.097 216 Q CA 0.041 55.808 55.803 -0.059 0.000 0.951 216 Q CB -0.864 27.843 28.738 -0.052 0.000 1.297 216 Q HN 1.431 nan 8.270 nan 0.000 0.465 217 K N 1.233 121.608 120.400 -0.041 0.000 2.295 217 K HA 0.406 4.726 4.320 0.000 0.000 0.270 217 K C 0.605 177.179 176.600 -0.043 0.000 1.011 217 K CA 0.193 56.458 56.287 -0.037 0.000 0.953 217 K CB 0.209 nan 32.500 nan 0.000 0.956 217 K HN 1.145 nan 8.250 nan 0.000 0.477 218 N N -1.517 117.170 118.700 -0.021 0.000 2.741 218 N HA -0.156 4.584 4.740 0.000 0.000 0.250 218 N C 0.033 175.573 175.510 0.050 0.000 1.115 218 N CA 1.282 54.326 53.050 -0.010 0.000 0.724 218 N CB -1.438 36.919 38.487 -0.218 0.000 1.090 218 N HN 1.103 nan 8.380 nan 0.000 0.558 219 A N -0.963 121.880 122.820 0.038 0.000 2.965 219 A HA 0.691 5.011 4.320 0.000 0.000 0.304 219 A C 0.639 178.252 177.584 0.049 0.000 1.214 219 A CA 0.384 52.445 52.037 0.041 0.000 0.977 219 A CB -0.056 18.925 19.000 -0.033 0.000 1.127 219 A HN 0.395 nan 8.150 nan 0.000 0.572 220 V N 0.099 120.068 119.914 0.091 0.000 2.769 220 V HA 0.875 4.995 4.120 0.000 0.000 0.312 220 V C -0.325 175.774 176.094 0.009 0.000 1.058 220 V CA -0.792 61.539 62.300 0.052 0.000 0.952 220 V CB 1.480 33.331 31.823 0.048 0.000 1.019 220 V HN 0.626 nan 8.190 nan 0.000 0.445 221 E N 1.653 121.799 120.200 -0.091 0.000 2.446 221 E HA 0.704 5.054 4.350 0.000 0.000 0.276 221 E C -0.686 175.651 176.600 -0.438 0.000 0.969 221 E CA -0.290 55.984 56.400 -0.210 0.000 0.800 221 E CB 1.900 31.503 29.700 -0.161 0.000 1.341 221 E HN 0.809 nan 8.360 nan 0.000 0.460 222 T N -1.181 113.133 114.554 -0.400 0.000 2.922 222 T HA 0.442 4.792 4.350 0.000 0.000 0.285 222 T C -0.664 173.709 174.700 -0.545 0.000 1.005 222 T CA -0.599 61.273 62.100 -0.379 0.000 1.061 222 T CB 0.593 69.365 68.868 -0.159 0.000 1.007 222 T HN 0.570 nan 8.240 nan 0.000 0.502 223 H N 0.476 119.529 119.070 -0.028 0.000 2.854 223 H HA 0.436 4.992 4.556 0.000 0.000 0.275 223 H C -0.626 174.676 175.328 -0.043 0.000 1.198 223 H CA -0.595 55.422 56.048 -0.051 0.000 1.489 223 H CB 0.817 30.529 29.762 -0.083 0.000 1.519 223 H HN 0.652 nan 8.280 nan 0.000 0.503 224 E N 2.944 123.199 120.200 0.092 0.000 2.183 224 E HA 0.354 4.704 4.350 0.000 0.000 0.271 224 E C -0.510 176.161 176.600 0.118 0.000 0.919 224 E CA -0.932 55.510 56.400 0.070 0.000 0.781 224 E CB 2.010 31.754 29.700 0.073 0.000 1.140 224 E HN 0.355 nan 8.360 nan 0.000 0.402 225 I N 4.671 125.268 120.570 0.045 0.000 2.382 225 I HA 0.183 4.353 4.170 0.000 0.000 0.285 225 I C 0.911 177.187 176.117 0.264 0.000 1.007 225 I CA -0.124 61.248 61.300 0.121 0.000 1.142 225 I CB 0.827 38.788 38.000 -0.065 0.000 1.289 225 I HN 0.673 nan 8.210 nan 0.000 0.453 226 I N 3.421 124.198 120.570 0.345 0.000 2.277 226 I HA -0.104 4.066 4.170 0.000 0.000 0.243 226 I C 0.858 177.272 176.117 0.494 0.000 1.094 226 I CA 0.957 62.483 61.300 0.376 0.000 1.393 226 I CB 0.050 38.201 38.000 0.252 0.000 1.078 226 I HN 0.668 nan 8.210 nan 0.000 0.417 227 S N -1.537 114.455 115.700 0.486 0.000 2.556 227 S HA 0.505 4.975 4.470 0.000 0.000 0.271 227 S C -1.731 173.252 174.600 0.638 0.000 1.135 227 S CA -0.678 57.775 58.200 0.421 0.000 0.858 227 S CB 2.455 65.814 63.200 0.264 0.000 1.114 227 S HN 0.261 nan 8.310 nan 0.000 0.468 228 W N 2.586 124.106 121.300 0.366 0.000 3.268 228 W HA 0.615 5.275 4.660 0.001 0.000 0.330 228 W C -1.165 175.638 176.519 0.472 0.000 1.074 228 W CA -0.439 57.218 57.345 0.521 0.000 1.263 228 W CB 1.394 31.262 29.460 0.681 0.000 1.250 228 W HN 1.127 nan 8.180 nan 0.000 0.425 229 S N 4.897 120.787 115.700 0.316 0.000 2.566 229 S HA 0.910 5.380 4.470 0.000 0.000 0.298 229 S C -1.432 173.006 174.600 -0.271 0.000 1.083 229 S CA -0.532 57.604 58.200 -0.108 0.000 0.978 229 S CB 2.714 65.870 63.200 -0.072 0.000 1.073 229 S HN 0.675 nan 8.310 nan 0.000 0.491 230 F N 0.603 119.977 119.950 -0.959 0.000 2.654 230 F HA 0.721 5.248 4.527 0.000 0.000 0.308 230 F C -1.161 174.186 175.800 -0.756 0.000 1.108 230 F CA 0.015 57.479 58.000 -0.894 0.000 0.957 230 F CB 1.986 40.118 39.000 -1.447 0.000 1.309 230 F HN 0.958 nan 8.300 nan 0.000 0.446 231 T N 2.791 116.689 114.554 -1.094 0.000 3.578 231 T HA 0.550 4.900 4.350 0.000 0.000 0.343 231 T C -1.634 172.669 174.700 -0.662 0.000 1.126 231 T CA -0.065 61.645 62.100 -0.650 0.000 1.092 231 T CB 0.511 69.154 68.868 -0.374 0.000 1.160 231 T HN 1.170 nan 8.240 nan 0.000 0.469 232 S N 2.712 118.221 115.700 -0.319 0.000 2.578 232 S HA 0.879 5.349 4.470 0.000 0.000 0.301 232 S C -0.069 174.509 174.600 -0.036 0.000 1.091 232 S CA -0.268 57.877 58.200 -0.092 0.000 1.032 232 S CB 1.645 64.916 63.200 0.118 0.000 1.064 232 S HN 1.465 nan 8.310 nan 0.000 0.508 233 S N 2.223 117.921 115.700 -0.004 0.000 2.746 233 S HA 0.616 5.086 4.470 0.000 0.000 0.273 233 S C -0.619 173.987 174.600 0.010 0.000 1.172 233 S CA -0.680 57.511 58.200 -0.014 0.000 1.116 233 S CB 0.374 63.549 63.200 -0.042 0.000 1.057 233 S HN 0.807 nan 8.310 nan 0.000 0.483 234 L N 0.000 121.227 121.223 0.007 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.846 54.840 0.010 0.000 0.813 234 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502