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 2cnt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 0.917 119.599 118.700 -0.030 0.000 2.425 2 N HA 0.450 5.185 4.740 -0.008 0.000 0.268 2 N C -1.639 173.830 175.510 -0.069 0.000 0.991 2 N CA -0.177 52.835 53.050 -0.064 0.000 0.931 2 N CB 1.686 40.128 38.487 -0.076 0.000 1.130 2 N HN 0.268 nan 8.380 nan 0.000 0.493 3 T N 2.401 116.911 114.554 -0.072 0.000 2.792 3 T HA 0.437 4.782 4.350 -0.008 0.000 0.280 3 T C -0.008 174.646 174.700 -0.077 0.000 0.990 3 T CA -0.438 61.626 62.100 -0.059 0.000 0.960 3 T CB 0.768 69.620 68.868 -0.028 0.000 0.939 3 T HN 0.261 nan 8.240 nan 0.000 0.439 4 I N 3.554 124.071 120.570 -0.089 0.000 2.336 4 I HA 0.524 4.689 4.170 -0.008 0.000 0.292 4 I C 0.460 176.574 176.117 -0.005 0.000 0.991 4 I CA -0.274 60.980 61.300 -0.078 0.000 1.227 4 I CB 1.294 39.182 38.000 -0.187 0.000 1.366 4 I HN 0.723 nan 8.210 nan 0.000 0.466 5 S N 6.245 121.953 115.700 0.014 0.000 2.671 5 S HA 0.577 5.042 4.470 -0.008 0.000 0.277 5 S C -0.589 174.040 174.600 0.050 0.000 1.165 5 S CA -1.005 57.215 58.200 0.033 0.000 0.822 5 S CB 1.516 64.732 63.200 0.026 0.000 1.150 5 S HN 0.275 nan 8.310 nan 0.000 0.479 6 I N 1.481 122.082 120.570 0.053 0.000 2.692 6 I HA 0.146 4.311 4.170 -0.008 0.000 0.284 6 I C 0.046 176.201 176.117 0.063 0.000 1.159 6 I CA -0.340 60.998 61.300 0.063 0.000 1.423 6 I CB 0.497 38.531 38.000 0.057 0.000 1.380 6 I HN 0.730 nan 8.210 nan 0.000 0.580 7 L N 7.482 128.750 121.223 0.076 0.000 2.295 7 L HA 0.183 4.518 4.340 -0.008 0.000 0.288 7 L C 0.558 177.455 176.870 0.045 0.000 1.079 7 L CA 0.275 55.156 54.840 0.067 0.000 0.830 7 L CB 0.309 42.420 42.059 0.086 0.000 1.200 7 L HN 0.734 nan 8.230 nan 0.000 0.438 8 S N 1.682 117.407 115.700 0.042 0.000 2.730 8 S HA 0.383 4.848 4.470 -0.008 0.000 0.284 8 S C 1.185 175.809 174.600 0.040 0.000 1.153 8 S CA -0.050 58.172 58.200 0.038 0.000 0.995 8 S CB 1.236 64.460 63.200 0.039 0.000 1.058 8 S HN 0.631 nan 8.310 nan 0.000 0.552 9 T N 1.749 116.330 114.554 0.044 0.000 2.649 9 T HA -0.184 4.161 4.350 -0.008 0.000 0.268 9 T C 2.004 176.757 174.700 0.089 0.000 1.036 9 T CA 2.540 64.680 62.100 0.067 0.000 1.157 9 T CB -1.267 67.636 68.868 0.058 0.000 0.861 9 T HN 0.981 nan 8.240 nan 0.000 0.445 10 T N -0.129 114.466 114.554 0.068 0.000 3.072 10 T HA -0.037 4.308 4.350 -0.008 0.000 0.266 10 T C 1.298 176.043 174.700 0.075 0.000 1.127 10 T CA 0.794 62.936 62.100 0.070 0.000 1.107 10 T CB -0.170 68.728 68.868 0.050 0.000 0.910 10 T HN 0.216 nan 8.240 nan 0.000 0.513 11 D N 0.951 121.392 120.400 0.068 0.000 2.347 11 D HA 0.165 4.800 4.640 -0.008 0.000 0.213 11 D C 1.960 178.304 176.300 0.074 0.000 0.985 11 D CA 0.230 54.267 54.000 0.062 0.000 0.879 11 D CB -0.031 40.799 40.800 0.050 0.000 0.919 11 D HN 0.398 nan 8.370 nan 0.000 0.526 12 L N 0.859 122.147 121.223 0.110 0.000 2.056 12 L HA -0.095 4.240 4.340 -0.008 0.000 0.207 12 L C -0.463 176.531 176.870 0.206 0.000 1.078 12 L CA 1.188 56.118 54.840 0.149 0.000 0.749 12 L CB -1.483 40.686 42.059 0.184 0.000 0.901 12 L HN 0.016 nan 8.230 nan 0.000 0.433 13 P HA -0.181 nan 4.420 nan 0.000 0.215 13 P C 1.456 178.848 177.300 0.154 0.000 1.153 13 P CA 1.801 65.056 63.100 0.259 0.000 0.853 13 P CB 0.003 31.817 31.700 0.190 0.000 0.788 14 A N -0.075 122.800 122.820 0.092 0.000 1.930 14 A HA -0.065 4.249 4.320 -0.008 0.000 0.217 14 A C 2.330 179.918 177.584 0.007 0.000 1.175 14 A CA 1.968 54.036 52.037 0.051 0.000 0.627 14 A CB -1.571 17.462 19.000 0.054 0.000 0.815 14 A HN 0.193 nan 8.150 nan 0.000 0.443 15 A N -1.289 121.507 122.820 -0.040 0.000 1.933 15 A HA -0.182 4.133 4.320 -0.008 0.000 0.218 15 A C 2.115 179.462 177.584 -0.395 0.000 1.175 15 A CA 1.265 53.151 52.037 -0.253 0.000 0.628 15 A CB -0.906 17.871 19.000 -0.372 0.000 0.814 15 A HN 0.875 nan 8.150 nan 0.000 0.444 16 W N 0.506 121.405 121.300 -0.668 0.000 2.388 16 W HA -0.179 4.476 4.660 -0.007 0.000 0.294 16 W C 1.890 178.171 176.519 -0.396 0.000 1.212 16 W CA 1.431 58.224 57.345 -0.920 0.000 1.271 16 W CB -0.042 29.020 29.460 -0.663 0.000 1.126 16 W HN 0.390 nan 8.180 nan 0.000 0.535 17 Q N 0.790 120.432 119.800 -0.264 0.000 2.084 17 Q HA -0.208 4.127 4.340 -0.008 0.000 0.202 17 Q C 2.200 178.089 176.000 -0.185 0.000 0.978 17 Q CA 1.865 57.508 55.803 -0.266 0.000 0.844 17 Q CB -0.859 27.815 28.738 -0.107 0.000 0.898 17 Q HN 0.494 nan 8.270 nan 0.000 0.426 18 I N 0.916 121.459 120.570 -0.046 0.000 2.286 18 I HA -0.278 3.887 4.170 -0.008 0.000 0.248 18 I C 2.449 178.645 176.117 0.131 0.000 1.115 18 I CA 1.243 62.604 61.300 0.103 0.000 1.392 18 I CB -0.242 37.936 38.000 0.296 0.000 1.065 18 I HN 0.197 nan 8.210 nan 0.000 0.418 19 E N 1.070 121.337 120.200 0.111 0.000 2.085 19 E HA -0.256 4.089 4.350 -0.008 0.000 0.194 19 E C 2.175 178.730 176.600 -0.076 0.000 0.994 19 E CA 1.532 58.016 56.400 0.140 0.000 0.801 19 E CB -0.065 29.642 29.700 0.012 0.000 0.743 19 E HN 0.397 nan 8.360 nan 0.000 0.453 20 Q N 0.042 119.631 119.800 -0.352 0.000 2.167 20 Q HA -0.093 4.242 4.340 -0.008 0.000 0.202 20 Q C 2.262 178.157 176.000 -0.175 0.000 0.970 20 Q CA 1.393 56.991 55.803 -0.341 0.000 0.855 20 Q CB -0.223 28.232 28.738 -0.471 0.000 0.911 20 Q HN 0.378 nan 8.270 nan 0.000 0.438 21 R N -0.021 120.399 120.500 -0.134 0.000 2.112 21 R HA 0.162 4.497 4.340 -0.008 0.000 0.216 21 R C 2.149 178.401 176.300 -0.080 0.000 1.080 21 R CA 0.855 56.897 56.100 -0.097 0.000 0.996 21 R CB -0.053 30.203 30.300 -0.075 0.000 0.902 21 R HN 0.186 nan 8.270 nan 0.000 0.449 22 A N 0.785 123.567 122.820 -0.062 0.000 1.887 22 A HA 0.036 4.351 4.320 -0.008 0.000 0.212 22 A C 0.594 178.059 177.584 -0.198 0.000 1.198 22 A CA 0.368 52.328 52.037 -0.128 0.000 0.628 22 A CB -0.211 18.700 19.000 -0.148 0.000 0.847 22 A HN 0.162 nan 8.150 nan 0.000 0.449 23 H N -0.347 118.668 119.070 -0.091 0.000 2.722 23 H HA 0.351 4.903 4.556 -0.008 0.000 0.328 23 H C 1.375 176.622 175.328 -0.134 0.000 1.067 23 H CA 0.404 56.398 56.048 -0.090 0.000 1.447 23 H CB 1.406 31.125 29.762 -0.072 0.000 1.469 23 H HN 0.340 nan 8.280 nan 0.000 0.544 24 A N 4.281 127.054 122.820 -0.079 0.000 1.969 24 A HA -0.092 4.223 4.320 -0.008 0.000 0.218 24 A C 0.397 177.610 177.584 -0.618 0.000 1.169 24 A CA 0.935 52.760 52.037 -0.353 0.000 0.635 24 A CB -0.038 18.709 19.000 -0.421 0.000 0.810 24 A HN 0.468 nan 8.150 nan 0.000 0.445 25 F N 0.942 120.926 119.950 0.057 0.000 2.449 25 F HA 0.327 4.849 4.527 -0.008 0.000 0.344 25 F C -2.358 173.473 175.800 0.052 0.000 1.180 25 F CA -2.960 55.063 58.000 0.038 0.000 1.209 25 F CB 0.753 39.747 39.000 -0.010 0.000 1.440 25 F HN -0.002 nan 8.300 nan 0.000 0.526 26 P HA -0.077 nan 4.420 nan 0.000 0.269 26 P C -0.094 177.380 177.300 0.289 0.000 1.215 26 P CA -0.182 62.990 63.100 0.120 0.000 0.780 26 P CB 0.809 32.537 31.700 0.046 0.000 0.898 27 W N 1.398 122.782 121.300 0.140 0.000 2.148 27 W HA 0.069 4.725 4.660 -0.007 0.000 0.347 27 W C 1.283 177.999 176.519 0.329 0.000 1.288 27 W CA -0.384 57.086 57.345 0.209 0.000 1.252 27 W CB -0.608 29.009 29.460 0.261 0.000 1.156 27 W HN 0.389 nan 8.180 nan 0.000 0.580 28 S N 0.558 116.517 115.700 0.432 0.000 2.580 28 S HA -0.049 4.416 4.470 -0.008 0.000 0.266 28 S C 1.139 175.903 174.600 0.274 0.000 1.354 28 S CA 0.129 58.529 58.200 0.334 0.000 1.008 28 S CB 0.974 64.263 63.200 0.148 0.000 0.898 28 S HN 0.602 nan 8.310 nan 0.000 0.555 29 E N 1.467 121.717 120.200 0.083 0.000 2.085 29 E HA -0.215 4.129 4.350 -0.008 0.000 0.194 29 E C 1.802 178.371 176.600 -0.052 0.000 0.994 29 E CA 1.448 57.643 56.400 -0.342 0.000 0.801 29 E CB -0.200 29.330 29.700 -0.284 0.000 0.743 29 E HN 0.773 nan 8.360 nan 0.000 0.453 30 K N -0.343 120.041 120.400 -0.027 0.000 2.097 30 K HA -0.102 4.213 4.320 -0.008 0.000 0.206 30 K C 2.230 178.776 176.600 -0.089 0.000 1.049 30 K CA 1.797 58.062 56.287 -0.037 0.000 0.933 30 K CB -0.123 32.343 32.500 -0.058 0.000 0.717 30 K HN 0.133 nan 8.250 nan 0.000 0.442 31 T N 0.942 115.414 114.554 -0.136 0.000 2.708 31 T HA -0.151 4.194 4.350 -0.008 0.000 0.266 31 T C 1.481 175.975 174.700 -0.343 0.000 1.037 31 T CA 1.192 63.071 62.100 -0.369 0.000 1.146 31 T CB -0.349 68.174 68.868 -0.575 0.000 0.865 31 T HN 0.177 nan 8.240 nan 0.000 0.435 32 F N 1.002 120.870 119.950 -0.137 0.000 2.102 32 F HA -0.036 4.486 4.527 -0.008 0.000 0.298 32 F C 1.660 177.251 175.800 -0.349 0.000 1.105 32 F CA 1.274 59.259 58.000 -0.024 0.000 1.239 32 F CB -0.381 38.549 39.000 -0.117 0.000 0.991 32 F HN 0.090 nan 8.300 nan 0.000 0.474 33 F N 0.057 119.946 119.950 -0.102 0.000 2.502 33 F HA 0.090 4.612 4.527 -0.009 0.000 0.298 33 F C 2.506 178.150 175.800 -0.259 0.000 1.111 33 F CA 0.989 58.880 58.000 -0.182 0.000 1.445 33 F CB -1.053 37.856 39.000 -0.153 0.000 1.081 33 F HN 0.034 nan 8.300 nan 0.000 0.558 34 G N -0.588 108.110 108.800 -0.170 0.000 2.464 34 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.217 34 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.217 34 G C 0.681 175.343 174.900 -0.398 0.000 1.138 34 G CA 0.029 44.989 45.100 -0.233 0.000 0.793 34 G HN 0.260 nan 8.290 nan 0.000 0.539 35 N N 1.303 119.668 118.700 -0.559 0.000 3.259 35 N HA 0.243 4.977 4.740 -0.008 0.000 0.308 35 N C -0.491 174.296 175.510 -1.205 0.000 1.334 35 N CA 0.160 52.696 53.050 -0.857 0.000 1.202 35 N CB 0.339 38.527 38.487 -0.499 0.000 1.485 35 N HN 0.169 nan 8.380 nan 0.000 0.549 36 Q N -0.360 118.743 119.800 -1.162 0.000 2.522 36 Q HA 0.567 4.902 4.340 -0.008 0.000 0.285 36 Q C 0.341 176.133 176.000 -0.348 0.000 0.982 36 Q CA -0.665 54.742 55.803 -0.659 0.000 0.805 36 Q CB 1.944 30.474 28.738 -0.346 0.000 1.457 36 Q HN 0.336 nan 8.270 nan 0.000 0.394 37 G N 0.940 109.707 108.800 -0.055 0.000 2.482 37 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.214 37 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.214 37 G C -0.884 174.150 174.900 0.224 0.000 1.271 37 G CA -0.483 44.663 45.100 0.076 0.000 0.944 37 G HN 0.533 nan 8.290 nan 0.000 0.568 38 E N 1.306 121.612 120.200 0.177 0.000 2.529 38 E HA 0.343 4.688 4.350 -0.008 0.000 0.259 38 E C 1.061 177.761 176.600 0.167 0.000 0.966 38 E CA 0.860 57.349 56.400 0.148 0.000 0.937 38 E CB 0.094 29.848 29.700 0.091 0.000 0.923 38 E HN 0.637 nan 8.360 nan 0.000 0.468 39 R N 0.833 121.381 120.500 0.080 0.000 3.840 39 R HA -0.232 4.103 4.340 -0.008 0.000 0.464 39 R C -0.765 175.461 176.300 -0.123 0.000 0.986 39 R CA 0.808 56.890 56.100 -0.030 0.000 1.305 39 R CB -1.832 28.416 30.300 -0.086 0.000 1.950 39 R HN 0.482 nan 8.270 nan 0.000 0.526 40 Y N 0.789 121.130 120.300 0.068 0.000 2.350 40 Y HA 0.354 4.899 4.550 -0.009 0.000 0.340 40 Y C 0.538 176.481 175.900 0.072 0.000 1.006 40 Y CA -0.811 57.340 58.100 0.084 0.000 1.166 40 Y CB 1.048 39.552 38.460 0.074 0.000 1.168 40 Y HN 0.011 nan 8.280 nan 0.000 0.502 41 L N 5.890 127.224 121.223 0.184 0.000 2.360 41 L HA 0.462 4.797 4.340 -0.008 0.000 0.265 41 L C -1.197 175.783 176.870 0.183 0.000 1.066 41 L CA -0.344 54.583 54.840 0.146 0.000 0.929 41 L CB -0.585 41.528 42.059 0.091 0.000 1.306 41 L HN 0.514 nan 8.230 nan 0.000 0.434 42 N N 4.975 123.789 118.700 0.189 0.000 2.430 42 N HA 0.636 5.371 4.740 -0.008 0.000 0.292 42 N C -1.039 174.560 175.510 0.148 0.000 1.051 42 N CA -0.251 52.911 53.050 0.187 0.000 0.917 42 N CB 2.091 40.672 38.487 0.157 0.000 1.164 42 N HN 0.444 nan 8.380 nan 0.000 0.484 43 L N 0.821 122.142 121.223 0.164 0.000 2.371 43 L HA 0.577 4.912 4.340 -0.008 0.000 0.262 43 L C 0.001 176.965 176.870 0.157 0.000 1.006 43 L CA -0.986 53.933 54.840 0.131 0.000 0.818 43 L CB 2.243 44.367 42.059 0.108 0.000 1.354 43 L HN 0.493 nan 8.230 nan 0.000 0.415 44 K N 1.567 122.035 120.400 0.112 0.000 2.385 44 K HA 0.768 5.083 4.320 -0.008 0.000 0.248 44 K C -1.575 175.042 176.600 0.028 0.000 0.955 44 K CA -0.828 55.525 56.287 0.110 0.000 0.816 44 K CB 2.915 35.479 32.500 0.105 0.000 1.250 44 K HN 0.494 nan 8.250 nan 0.000 0.434 45 L N 1.933 123.150 121.223 -0.010 0.000 2.333 45 L HA 0.412 4.747 4.340 -0.008 0.000 0.280 45 L C -0.932 175.870 176.870 -0.113 0.000 1.004 45 L CA -0.228 54.563 54.840 -0.081 0.000 0.820 45 L CB 2.007 43.996 42.059 -0.117 0.000 1.247 45 L HN 0.988 nan 8.230 nan 0.000 0.416 46 T N 2.692 117.182 114.554 -0.108 0.000 2.797 46 T HA 0.758 5.103 4.350 -0.008 0.000 0.279 46 T C -0.356 174.255 174.700 -0.149 0.000 0.991 46 T CA -0.423 61.599 62.100 -0.130 0.000 0.979 46 T CB 1.491 70.321 68.868 -0.063 0.000 0.943 46 T HN 0.734 nan 8.240 nan 0.000 0.444 47 A N 4.893 127.578 122.820 -0.226 0.000 2.273 47 A HA 0.652 4.967 4.320 -0.008 0.000 0.320 47 A C 0.624 178.184 177.584 -0.041 0.000 1.358 47 A CA -0.476 51.470 52.037 -0.152 0.000 0.910 47 A CB -0.274 18.578 19.000 -0.246 0.000 1.159 47 A HN 1.073 nan 8.150 nan 0.000 0.526 48 D N 1.377 121.773 120.400 -0.007 0.000 3.845 48 D HA -0.184 4.451 4.640 -0.008 0.000 0.144 48 D C -0.345 175.962 176.300 0.011 0.000 0.889 48 D CA 1.799 55.809 54.000 0.017 0.000 1.096 48 D CB -0.521 40.306 40.800 0.046 0.000 0.515 48 D HN 0.640 nan 8.370 nan 0.000 0.525 49 D N 1.741 122.160 120.400 0.031 0.000 2.722 49 D HA 0.252 4.887 4.640 -0.008 0.000 0.239 49 D C 0.059 176.381 176.300 0.037 0.000 1.249 49 D CA 0.148 54.164 54.000 0.028 0.000 0.830 49 D CB 0.233 41.051 40.800 0.031 0.000 1.025 49 D HN 0.102 nan 8.370 nan 0.000 0.486 50 R N 0.547 121.060 120.500 0.023 0.000 2.621 50 R HA 0.342 4.677 4.340 -0.008 0.000 0.284 50 R C -0.441 175.818 176.300 -0.069 0.000 0.998 50 R CA -0.689 55.428 56.100 0.029 0.000 0.895 50 R CB 2.624 33.015 30.300 0.151 0.000 1.195 50 R HN 0.056 nan 8.270 nan 0.000 0.450 51 M N 3.217 122.799 119.600 -0.030 0.000 2.307 51 M HA 0.103 4.578 4.480 -0.008 0.000 0.346 51 M C 0.300 176.502 176.300 -0.163 0.000 1.552 51 M CA 0.535 55.801 55.300 -0.057 0.000 1.116 51 M CB 1.003 33.621 32.600 0.030 0.000 1.889 51 M HN 0.883 nan 8.290 nan 0.000 0.460 52 A N 4.497 127.093 122.820 -0.373 0.000 2.014 52 A HA 0.614 4.929 4.320 -0.008 0.000 0.210 52 A C 0.598 178.055 177.584 -0.211 0.000 1.188 52 A CA 0.851 52.472 52.037 -0.693 0.000 0.731 52 A CB 0.207 18.501 19.000 -1.177 0.000 0.858 52 A HN 0.884 nan 8.150 nan 0.000 0.464 53 A N -1.079 121.689 122.820 -0.087 0.000 2.612 53 A HA 0.667 4.982 4.320 -0.008 0.000 0.293 53 A C -1.004 176.656 177.584 0.126 0.000 1.075 53 A CA -0.376 51.651 52.037 -0.016 0.000 0.680 53 A CB 0.529 19.474 19.000 -0.093 0.000 1.279 53 A HN 1.268 nan 8.150 nan 0.000 0.411 54 F N -1.199 118.766 119.950 0.025 0.000 2.645 54 F HA 0.943 5.464 4.527 -0.009 0.000 0.310 54 F C -0.411 175.434 175.800 0.074 0.000 1.102 54 F CA -0.717 57.317 58.000 0.056 0.000 0.952 54 F CB 1.502 40.561 39.000 0.099 0.000 1.326 54 F HN 1.278 nan 8.300 nan 0.000 0.456 55 A N 2.760 125.679 122.820 0.164 0.000 2.455 55 A HA 0.791 5.106 4.320 -0.008 0.000 0.300 55 A C -1.812 175.939 177.584 0.279 0.000 1.040 55 A CA -0.679 51.417 52.037 0.098 0.000 0.697 55 A CB 1.307 20.348 19.000 0.069 0.000 1.265 55 A HN 0.675 nan 8.150 nan 0.000 0.407 56 I N 2.243 122.999 120.570 0.310 0.000 2.362 56 I HA 0.534 4.699 4.170 -0.008 0.000 0.289 56 I C -0.286 176.080 176.117 0.416 0.000 0.994 56 I CA 0.022 61.561 61.300 0.397 0.000 1.158 56 I CB 0.970 39.260 38.000 0.484 0.000 1.315 56 I HN 0.602 nan 8.210 nan 0.000 0.451 57 T N 5.828 120.613 114.554 0.386 0.000 2.916 57 T HA 0.338 4.683 4.350 -0.008 0.000 0.298 57 T C -0.532 174.260 174.700 0.154 0.000 1.031 57 T CA -0.610 61.628 62.100 0.231 0.000 0.993 57 T CB 2.538 71.481 68.868 0.126 0.000 1.045 57 T HN 0.517 nan 8.240 nan 0.000 0.454 58 Q N 2.321 122.103 119.800 -0.031 0.000 2.322 58 Q HA 0.625 4.960 4.340 -0.008 0.000 0.265 58 Q C -1.302 174.608 176.000 -0.151 0.000 0.985 58 Q CA -0.674 54.962 55.803 -0.279 0.000 0.849 58 Q CB 1.300 29.854 28.738 -0.306 0.000 1.274 58 Q HN 0.486 nan 8.270 nan 0.000 0.449 59 V N 4.336 124.174 119.914 -0.127 0.000 2.407 59 V HA 0.421 4.536 4.120 -0.008 0.000 0.278 59 V C -0.484 175.579 176.094 -0.052 0.000 1.037 59 V CA -0.528 61.737 62.300 -0.058 0.000 0.900 59 V CB 1.494 33.302 31.823 -0.026 0.000 0.983 59 V HN 0.560 nan 8.190 nan 0.000 0.459 60 V N 6.343 126.242 119.914 -0.025 0.000 2.524 60 V HA 0.492 4.607 4.120 -0.008 0.000 0.297 60 V C 0.400 176.496 176.094 0.004 0.000 1.035 60 V CA -0.494 61.798 62.300 -0.014 0.000 0.867 60 V CB 1.043 32.857 31.823 -0.015 0.000 1.004 60 V HN 0.843 nan 8.190 nan 0.000 0.426 61 L N 2.229 123.454 121.223 0.004 0.000 5.891 61 L HA -0.292 4.043 4.340 -0.008 0.000 0.053 61 L C 1.203 178.082 176.870 0.015 0.000 2.528 61 L CA 1.846 56.693 54.840 0.010 0.000 1.612 61 L CB -0.679 41.388 42.059 0.013 0.000 2.817 61 L HN 0.974 nan 8.230 nan 0.000 0.990 62 D N -0.330 120.084 120.400 0.023 0.000 2.427 62 D HA 0.219 4.854 4.640 -0.008 0.000 0.224 62 D C -0.015 176.306 176.300 0.035 0.000 1.157 62 D CA 0.072 54.086 54.000 0.023 0.000 0.828 62 D CB 0.136 40.948 40.800 0.019 0.000 0.974 62 D HN 0.560 nan 8.370 nan 0.000 0.498 63 E N -0.453 119.779 120.200 0.053 0.000 2.369 63 E HA 0.759 5.104 4.350 -0.008 0.000 0.270 63 E C -1.207 175.436 176.600 0.073 0.000 0.909 63 E CA -1.420 55.039 56.400 0.098 0.000 0.775 63 E CB 2.390 32.210 29.700 0.199 0.000 1.270 63 E HN 0.135 nan 8.360 nan 0.000 0.445 64 A N 0.809 123.686 122.820 0.095 0.000 2.539 64 A HA 0.703 5.018 4.320 -0.008 0.000 0.296 64 A C -1.022 176.594 177.584 0.053 0.000 1.073 64 A CA -0.630 51.427 52.037 0.033 0.000 0.700 64 A CB 2.019 21.021 19.000 0.003 0.000 1.296 64 A HN 0.411 nan 8.150 nan 0.000 0.405 65 T N 1.753 116.233 114.554 -0.123 0.000 2.792 65 T HA 0.446 4.791 4.350 -0.008 0.000 0.280 65 T C -0.660 173.815 174.700 -0.376 0.000 0.990 65 T CA -0.240 61.681 62.100 -0.299 0.000 0.960 65 T CB 0.991 69.432 68.868 -0.712 0.000 0.939 65 T HN 0.623 nan 8.240 nan 0.000 0.439 66 L N 4.283 125.406 121.223 -0.167 0.000 2.342 66 L HA 0.375 4.710 4.340 -0.008 0.000 0.285 66 L C -0.071 176.792 176.870 -0.011 0.000 1.095 66 L CA 0.039 54.851 54.840 -0.047 0.000 0.843 66 L CB -0.541 41.520 42.059 0.004 0.000 1.201 66 L HN 0.609 nan 8.230 nan 0.000 0.445 67 F N 2.428 122.526 119.950 0.247 0.000 2.530 67 F HA 0.259 4.781 4.527 -0.009 0.000 0.292 67 F C 0.958 176.947 175.800 0.314 0.000 1.109 67 F CA 0.026 58.246 58.000 0.366 0.000 1.450 67 F CB 0.082 39.401 39.000 0.531 0.000 1.114 67 F HN 0.557 nan 8.300 nan 0.000 0.560 68 N N -0.082 118.825 118.700 0.344 0.000 2.493 68 N HA 0.254 4.989 4.740 -0.008 0.000 0.279 68 N C -1.857 173.660 175.510 0.012 0.000 1.082 68 N CA -0.260 52.834 53.050 0.074 0.000 0.963 68 N CB 1.752 40.113 38.487 -0.210 0.000 1.627 68 N HN 0.048 nan 8.380 nan 0.000 0.499 69 I N 2.123 122.669 120.570 -0.040 0.000 2.498 69 I HA 0.837 5.002 4.170 -0.008 0.000 0.290 69 I C -1.120 174.795 176.117 -0.337 0.000 1.032 69 I CA -0.466 60.715 61.300 -0.199 0.000 1.073 69 I CB 1.515 39.488 38.000 -0.045 0.000 1.251 69 I HN 0.630 nan 8.210 nan 0.000 0.426 70 A N 6.691 129.117 122.820 -0.657 0.000 2.422 70 A HA 0.810 5.125 4.320 -0.008 0.000 0.302 70 A C -1.678 175.693 177.584 -0.354 0.000 1.041 70 A CA -0.532 51.191 52.037 -0.524 0.000 0.708 70 A CB 1.815 20.549 19.000 -0.442 0.000 1.257 70 A HN 0.447 nan 8.150 nan 0.000 0.414 71 V N 2.376 122.170 119.914 -0.201 0.000 2.495 71 V HA 0.273 4.388 4.120 -0.008 0.000 0.298 71 V C 0.065 176.159 176.094 0.001 0.000 1.031 71 V CA -0.796 61.458 62.300 -0.076 0.000 0.871 71 V CB 1.743 33.533 31.823 -0.054 0.000 0.988 71 V HN 0.996 nan 8.190 nan 0.000 0.432 72 D N 5.623 126.090 120.400 0.113 0.000 2.493 72 D HA 0.027 4.662 4.640 -0.008 0.000 0.240 72 D C -1.561 174.804 176.300 0.110 0.000 1.142 72 D CA -0.951 53.145 54.000 0.160 0.000 0.872 72 D CB 1.994 42.992 40.800 0.330 0.000 1.173 72 D HN 0.235 nan 8.370 nan 0.000 0.467 73 P HA -0.173 nan 4.420 nan 0.000 0.218 73 P C 0.599 177.862 177.300 -0.062 0.000 1.152 73 P CA 1.073 64.152 63.100 -0.034 0.000 0.857 73 P CB 0.227 31.893 31.700 -0.057 0.000 0.787 74 D N -2.117 118.218 120.400 -0.109 0.000 2.263 74 D HA -0.087 4.548 4.640 -0.008 0.000 0.208 74 D C 1.105 177.141 176.300 -0.440 0.000 0.971 74 D CA 1.057 54.872 54.000 -0.308 0.000 0.867 74 D CB -0.444 40.078 40.800 -0.463 0.000 0.929 74 D HN 0.291 nan 8.370 nan 0.000 0.492 75 F N 0.483 120.412 119.950 -0.034 0.000 2.678 75 F HA 0.220 4.744 4.527 -0.005 0.000 0.305 75 F C 1.115 176.890 175.800 -0.042 0.000 1.090 75 F CA -0.345 57.635 58.000 -0.032 0.000 1.272 75 F CB 0.166 39.151 39.000 -0.025 0.000 1.060 75 F HN -0.316 nan 8.300 nan 0.000 0.576 76 Q N 0.567 120.410 119.800 0.073 0.000 2.417 76 Q HA 0.260 4.595 4.340 -0.008 0.000 0.241 76 Q C 0.357 176.357 176.000 0.001 0.000 1.008 76 Q CA -0.458 55.356 55.803 0.020 0.000 0.901 76 Q CB 0.458 29.181 28.738 -0.024 0.000 1.259 76 Q HN 0.030 nan 8.270 nan 0.000 0.489 77 R N 0.872 121.364 120.500 -0.013 0.000 3.423 77 R HA -0.213 4.122 4.340 -0.008 0.000 0.271 77 R C 0.047 176.347 176.300 -0.001 0.000 1.093 77 R CA 0.876 56.966 56.100 -0.017 0.000 0.730 77 R CB -1.366 28.919 30.300 -0.025 0.000 1.190 77 R HN 0.758 nan 8.270 nan 0.000 0.437 78 R N -0.972 119.536 120.500 0.014 0.000 2.539 78 R HA 0.140 4.475 4.340 -0.008 0.000 0.342 78 R C 1.058 177.373 176.300 0.025 0.000 0.941 78 R CA 0.841 56.959 56.100 0.029 0.000 1.146 78 R CB 0.657 30.998 30.300 0.068 0.000 1.541 78 R HN 0.413 nan 8.270 nan 0.000 0.525 79 G N 1.121 109.928 108.800 0.011 0.000 2.176 79 G HA2 -0.293 3.661 3.960 -0.008 0.000 0.253 79 G HA3 -0.293 3.661 3.960 -0.008 0.000 0.253 79 G C 0.676 175.577 174.900 0.003 0.000 0.979 79 G CA 0.469 45.573 45.100 0.008 0.000 0.641 79 G HN 0.233 nan 8.290 nan 0.000 0.530 80 L N 0.523 121.745 121.223 -0.001 0.000 2.056 80 L HA 0.090 4.425 4.340 -0.008 0.000 0.207 80 L C 3.108 179.957 176.870 -0.035 0.000 1.078 80 L CA 1.709 56.534 54.840 -0.026 0.000 0.749 80 L CB -0.911 41.125 42.059 -0.037 0.000 0.901 80 L HN 0.329 nan 8.230 nan 0.000 0.433 81 G N -0.102 108.677 108.800 -0.034 0.000 2.446 81 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.217 81 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.217 81 G C 1.772 176.671 174.900 -0.002 0.000 1.168 81 G CA 0.671 45.747 45.100 -0.041 0.000 0.771 81 G HN 0.228 nan 8.290 nan 0.000 0.551 82 R N -0.365 120.139 120.500 0.008 0.000 2.073 82 R HA -0.016 4.319 4.340 -0.008 0.000 0.234 82 R C 2.547 178.886 176.300 0.065 0.000 1.134 82 R CA 1.671 57.796 56.100 0.042 0.000 0.952 82 R CB -0.382 29.938 30.300 0.033 0.000 0.850 82 R HN 0.429 nan 8.270 nan 0.000 0.433 83 M N 0.527 120.153 119.600 0.044 0.000 2.073 83 M HA -0.232 4.243 4.480 -0.008 0.000 0.258 83 M C 2.118 178.456 176.300 0.064 0.000 1.070 83 M CA 1.651 56.987 55.300 0.060 0.000 1.103 83 M CB -0.229 32.365 32.600 -0.010 0.000 1.321 83 M HN 0.283 nan 8.290 nan 0.000 0.405 84 L N 0.694 121.916 121.223 -0.003 0.000 2.012 84 L HA -0.209 4.126 4.340 -0.008 0.000 0.210 84 L C 2.087 179.011 176.870 0.091 0.000 1.073 84 L CA 1.777 56.619 54.840 0.002 0.000 0.748 84 L CB -1.100 40.947 42.059 -0.020 0.000 0.891 84 L HN 0.338 nan 8.230 nan 0.000 0.431 85 L N -0.382 120.902 121.223 0.101 0.000 2.056 85 L HA -0.174 4.161 4.340 -0.008 0.000 0.207 85 L C 2.543 179.499 176.870 0.144 0.000 1.078 85 L CA 1.569 56.492 54.840 0.137 0.000 0.749 85 L CB -0.924 41.236 42.059 0.169 0.000 0.901 85 L HN 0.396 nan 8.230 nan 0.000 0.433 86 E N -1.542 118.748 120.200 0.149 0.000 2.085 86 E HA -0.260 4.085 4.350 -0.008 0.000 0.194 86 E C 2.092 178.754 176.600 0.103 0.000 0.994 86 E CA 1.448 57.920 56.400 0.121 0.000 0.801 86 E CB -0.114 29.662 29.700 0.127 0.000 0.743 86 E HN 0.556 nan 8.360 nan 0.000 0.453 87 H N -0.002 119.085 119.070 0.029 0.000 2.353 87 H HA -0.111 4.440 4.556 -0.008 0.000 0.300 87 H C 1.899 177.244 175.328 0.028 0.000 1.090 87 H CA 1.193 57.255 56.048 0.025 0.000 1.327 87 H CB -0.197 29.579 29.762 0.024 0.000 1.383 87 H HN 0.069 nan 8.280 nan 0.000 0.508 88 L N 0.400 121.721 121.223 0.163 0.000 2.012 88 L HA -0.144 4.191 4.340 -0.008 0.000 0.210 88 L C 1.992 178.900 176.870 0.063 0.000 1.073 88 L CA 1.557 56.462 54.840 0.108 0.000 0.748 88 L CB -0.668 41.457 42.059 0.111 0.000 0.891 88 L HN 0.271 nan 8.230 nan 0.000 0.431 89 I N -0.284 120.317 120.570 0.051 0.000 2.208 89 I HA -0.305 3.860 4.170 -0.008 0.000 0.245 89 I C 2.091 178.201 176.117 -0.012 0.000 1.097 89 I CA 1.475 62.779 61.300 0.006 0.000 1.363 89 I CB -0.586 37.410 38.000 -0.007 0.000 1.051 89 I HN 0.334 nan 8.210 nan 0.000 0.413 90 D N 0.375 120.763 120.400 -0.021 0.000 2.117 90 D HA -0.219 4.416 4.640 -0.008 0.000 0.197 90 D C 2.043 178.326 176.300 -0.028 0.000 0.987 90 D CA 1.230 55.205 54.000 -0.041 0.000 0.829 90 D CB -0.220 40.522 40.800 -0.098 0.000 0.961 90 D HN 0.275 nan 8.370 nan 0.000 0.460 91 E N 0.787 120.980 120.200 -0.011 0.000 2.085 91 E HA -0.113 4.232 4.350 -0.008 0.000 0.194 91 E C 2.228 178.825 176.600 -0.006 0.000 0.994 91 E CA 0.714 57.112 56.400 -0.003 0.000 0.801 91 E CB -0.374 29.344 29.700 0.030 0.000 0.743 91 E HN 0.254 nan 8.360 nan 0.000 0.453 92 L N 0.426 121.650 121.223 0.001 0.000 2.109 92 L HA -0.101 4.234 4.340 -0.008 0.000 0.207 92 L C 2.653 179.520 176.870 -0.006 0.000 1.086 92 L CA 1.222 56.060 54.840 -0.002 0.000 0.760 92 L CB -0.475 41.581 42.059 -0.005 0.000 0.910 92 L HN 0.224 nan 8.230 nan 0.000 0.437 93 E N 0.402 120.600 120.200 -0.003 0.000 2.051 93 E HA -0.243 4.102 4.350 -0.008 0.000 0.192 93 E C 2.109 178.736 176.600 0.045 0.000 0.991 93 E CA 2.186 58.602 56.400 0.027 0.000 0.799 93 E CB -0.113 29.611 29.700 0.039 0.000 0.748 93 E HN 0.533 nan 8.360 nan 0.000 0.449 94 T N -1.271 113.261 114.554 -0.036 0.000 2.849 94 T HA -0.112 4.233 4.350 -0.008 0.000 0.270 94 T C 1.797 176.430 174.700 -0.112 0.000 1.066 94 T CA 1.090 63.071 62.100 -0.197 0.000 1.130 94 T CB -0.321 68.412 68.868 -0.224 0.000 0.864 94 T HN 0.141 nan 8.240 nan 0.000 0.481 95 R N 0.727 121.203 120.500 -0.040 0.000 2.310 95 R HA 0.351 4.686 4.340 -0.008 0.000 0.202 95 R C 1.812 178.115 176.300 0.006 0.000 0.933 95 R CA 0.355 56.444 56.100 -0.018 0.000 1.054 95 R CB -0.053 30.242 30.300 -0.010 0.000 0.985 95 R HN 0.577 nan 8.270 nan 0.000 0.489 96 G N 0.870 109.686 108.800 0.026 0.000 2.143 96 G HA2 -0.248 3.706 3.960 -0.008 0.000 0.249 96 G HA3 -0.248 3.706 3.960 -0.008 0.000 0.249 96 G C 0.131 175.041 174.900 0.017 0.000 0.981 96 G CA -0.048 45.074 45.100 0.037 0.000 0.665 96 G HN 0.150 nan 8.290 nan 0.000 0.528 97 V N 1.191 121.109 119.914 0.007 0.000 2.488 97 V HA 0.365 4.480 4.120 -0.008 0.000 0.277 97 V C 1.735 177.814 176.094 -0.026 0.000 1.046 97 V CA 0.397 62.694 62.300 -0.005 0.000 0.986 97 V CB 1.495 33.314 31.823 -0.007 0.000 0.989 97 V HN 0.898 nan 8.190 nan 0.000 0.475 98 V N 1.804 121.698 119.914 -0.033 0.000 3.621 98 V HA 0.333 4.448 4.120 -0.008 0.000 0.263 98 V C 0.588 176.611 176.094 -0.120 0.000 1.272 98 V CA 0.446 62.709 62.300 -0.061 0.000 1.080 98 V CB 0.390 32.189 31.823 -0.040 0.000 0.816 98 V HN 0.775 nan 8.190 nan 0.000 0.451 99 T N 2.687 117.164 114.554 -0.130 0.000 2.921 99 T HA 0.685 5.030 4.350 -0.008 0.000 0.297 99 T C -1.291 173.254 174.700 -0.259 0.000 1.013 99 T CA -0.113 61.820 62.100 -0.279 0.000 0.990 99 T CB 2.375 71.047 68.868 -0.327 0.000 1.023 99 T HN 0.254 nan 8.240 nan 0.000 0.447 100 L N 3.363 124.373 121.223 -0.356 0.000 2.287 100 L HA 0.746 5.081 4.340 -0.008 0.000 0.287 100 L C -1.682 175.074 176.870 -0.189 0.000 1.022 100 L CA -0.493 54.235 54.840 -0.187 0.000 0.814 100 L CB 0.536 42.523 42.059 -0.119 0.000 1.217 100 L HN 0.697 nan 8.230 nan 0.000 0.420 101 W N 6.200 127.504 121.300 0.005 0.000 2.516 101 W HA 0.691 5.345 4.660 -0.009 0.000 0.343 101 W C -0.724 175.773 176.519 -0.035 0.000 1.094 101 W CA -0.516 56.837 57.345 0.014 0.000 1.250 101 W CB 1.599 31.027 29.460 -0.054 0.000 1.308 101 W HN 0.500 nan 8.180 nan 0.000 0.588 102 L N -0.736 120.613 121.223 0.211 0.000 2.671 102 L HA 0.727 5.062 4.340 -0.008 0.000 0.259 102 L C -1.108 175.802 176.870 0.067 0.000 1.021 102 L CA -1.457 53.386 54.840 0.004 0.000 0.871 102 L CB 1.774 43.631 42.059 -0.336 0.000 1.472 102 L HN 0.567 nan 8.230 nan 0.000 0.410 103 E N 0.363 120.626 120.200 0.105 0.000 2.266 103 E HA 0.804 5.148 4.350 -0.008 0.000 0.268 103 E C -1.583 175.154 176.600 0.228 0.000 0.879 103 E CA -1.183 55.318 56.400 0.168 0.000 0.762 103 E CB 2.979 32.814 29.700 0.225 0.000 1.199 103 E HN 0.679 nan 8.360 nan 0.000 0.422 104 V N 2.255 122.324 119.914 0.258 0.000 2.808 104 V HA 0.422 4.537 4.120 -0.008 0.000 0.308 104 V C -0.901 175.413 176.094 0.365 0.000 1.099 104 V CA -0.963 61.522 62.300 0.308 0.000 0.920 104 V CB 1.923 33.938 31.823 0.320 0.000 1.014 104 V HN 0.855 nan 8.190 nan 0.000 0.425 105 R N 5.448 126.190 120.500 0.404 0.000 2.522 105 R HA 0.421 4.756 4.340 -0.008 0.000 0.284 105 R C 1.043 177.493 176.300 0.249 0.000 1.032 105 R CA 0.558 56.905 56.100 0.411 0.000 1.049 105 R CB 0.957 31.438 30.300 0.302 0.000 0.956 105 R HN 0.976 nan 8.270 nan 0.000 0.422 106 A N 3.074 126.019 122.820 0.208 0.000 2.093 106 A HA -0.252 4.063 4.320 -0.008 0.000 0.222 106 A C 2.010 179.666 177.584 0.121 0.000 1.162 106 A CA 2.024 54.145 52.037 0.141 0.000 0.655 106 A CB -0.542 18.526 19.000 0.114 0.000 0.805 106 A HN 0.957 nan 8.150 nan 0.000 0.461 107 S N -1.178 114.606 115.700 0.139 0.000 2.535 107 S HA 0.067 4.532 4.470 -0.008 0.000 0.214 107 S C 0.710 175.369 174.600 0.098 0.000 0.980 107 S CA 0.067 58.336 58.200 0.115 0.000 0.907 107 S CB -0.340 62.940 63.200 0.133 0.000 0.790 107 S HN 0.404 nan 8.310 nan 0.000 0.510 108 N N 2.443 121.208 118.700 0.109 0.000 2.744 108 N HA 0.359 5.094 4.740 -0.008 0.000 0.290 108 N C 1.057 176.574 175.510 0.012 0.000 1.206 108 N CA 0.357 53.445 53.050 0.063 0.000 1.119 108 N CB 0.428 38.966 38.487 0.085 0.000 1.449 108 N HN 0.459 nan 8.380 nan 0.000 0.514 109 A N 2.754 125.574 122.820 0.001 0.000 1.933 109 A HA -0.094 4.221 4.320 -0.008 0.000 0.218 109 A C 2.168 179.713 177.584 -0.065 0.000 1.175 109 A CA 1.665 53.691 52.037 -0.018 0.000 0.628 109 A CB -0.544 18.451 19.000 -0.008 0.000 0.814 109 A HN 0.595 nan 8.150 nan 0.000 0.444 110 A N -0.034 122.734 122.820 -0.086 0.000 1.877 110 A HA 0.138 4.453 4.320 -0.008 0.000 0.216 110 A C 2.531 179.976 177.584 -0.231 0.000 1.186 110 A CA 2.228 54.187 52.037 -0.130 0.000 0.620 110 A CB -1.081 17.846 19.000 -0.122 0.000 0.822 110 A HN 1.039 nan 8.150 nan 0.000 0.443 111 A N -0.147 122.504 122.820 -0.282 0.000 1.873 111 A HA -0.062 4.253 4.320 -0.008 0.000 0.215 111 A C 2.121 179.247 177.584 -0.764 0.000 1.186 111 A CA 1.499 53.181 52.037 -0.590 0.000 0.616 111 A CB -0.669 18.112 19.000 -0.365 0.000 0.823 111 A HN 0.483 nan 8.150 nan 0.000 0.442 112 I N -0.073 120.331 120.570 -0.276 0.000 2.208 112 I HA -0.328 3.837 4.170 -0.008 0.000 0.245 112 I C 2.921 178.979 176.117 -0.097 0.000 1.097 112 I CA 1.223 62.476 61.300 -0.079 0.000 1.363 112 I CB -0.264 37.752 38.000 0.026 0.000 1.051 112 I HN 0.367 nan 8.210 nan 0.000 0.413 113 A N 0.443 123.186 122.820 -0.128 0.000 1.930 113 A HA -0.176 4.139 4.320 -0.008 0.000 0.217 113 A C 2.237 179.763 177.584 -0.097 0.000 1.175 113 A CA 1.323 53.313 52.037 -0.078 0.000 0.627 113 A CB -0.730 18.230 19.000 -0.066 0.000 0.815 113 A HN 0.394 nan 8.150 nan 0.000 0.443 114 L N -1.151 119.938 121.223 -0.222 0.000 2.012 114 L HA -0.183 4.152 4.340 -0.008 0.000 0.210 114 L C 2.290 179.137 176.870 -0.038 0.000 1.073 114 L CA 2.106 56.829 54.840 -0.195 0.000 0.748 114 L CB -0.818 41.031 42.059 -0.351 0.000 0.891 114 L HN 0.453 nan 8.230 nan 0.000 0.431 115 Y N 0.331 120.610 120.300 -0.034 0.000 2.200 115 Y HA -0.115 4.431 4.550 -0.007 0.000 0.290 115 Y C 2.612 178.626 175.900 0.190 0.000 1.137 115 Y CA 1.234 59.319 58.100 -0.024 0.000 1.163 115 Y CB -1.000 37.234 38.460 -0.376 0.000 0.988 115 Y HN 0.347 nan 8.280 nan 0.000 0.518 116 E N -0.089 120.257 120.200 0.243 0.000 2.110 116 E HA -0.179 4.166 4.350 -0.008 0.000 0.193 116 E C 2.290 178.974 176.600 0.139 0.000 0.988 116 E CA 1.605 58.113 56.400 0.180 0.000 0.804 116 E CB -0.224 29.540 29.700 0.107 0.000 0.745 116 E HN 0.473 nan 8.360 nan 0.000 0.458 117 S N 0.481 116.247 115.700 0.109 0.000 2.447 117 S HA -0.064 4.401 4.470 -0.008 0.000 0.233 117 S C 1.787 176.448 174.600 0.101 0.000 1.006 117 S CA 0.595 58.843 58.200 0.079 0.000 0.957 117 S CB -0.157 63.072 63.200 0.048 0.000 0.773 117 S HN 0.172 nan 8.310 nan 0.000 0.507 118 L N 0.739 122.069 121.223 0.178 0.000 2.592 118 L HA 0.376 4.711 4.340 -0.008 0.000 0.227 118 L C 1.850 178.767 176.870 0.079 0.000 1.127 118 L CA 0.387 55.327 54.840 0.166 0.000 0.884 118 L CB -0.211 42.022 42.059 0.291 0.000 1.065 118 L HN 0.592 nan 8.230 nan 0.000 0.457 119 G N -0.706 108.147 108.800 0.089 0.000 2.176 119 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.232 119 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.232 119 G C 0.219 175.097 174.900 -0.038 0.000 0.986 119 G CA -0.623 44.474 45.100 -0.005 0.000 0.643 119 G HN 0.129 nan 8.290 nan 0.000 0.522 120 F N 2.218 122.163 119.950 -0.008 0.000 2.623 120 F HA 0.215 4.737 4.527 -0.009 0.000 0.383 120 F C 1.104 176.886 175.800 -0.031 0.000 1.077 120 F CA 0.336 58.313 58.000 -0.039 0.000 1.268 120 F CB 0.425 39.423 39.000 -0.003 0.000 1.053 120 F HN 0.051 nan 8.300 nan 0.000 0.571 121 N N 2.628 121.377 118.700 0.082 0.000 2.417 121 N HA 0.110 4.844 4.740 -0.008 0.000 0.300 121 N C -0.702 174.857 175.510 0.081 0.000 1.102 121 N CA -0.716 52.365 53.050 0.052 0.000 0.886 121 N CB 1.424 39.897 38.487 -0.024 0.000 1.203 121 N HN 0.606 nan 8.380 nan 0.000 0.496 122 E N 0.763 121.009 120.200 0.077 0.000 2.257 122 E HA 0.248 4.593 4.350 -0.008 0.000 0.278 122 E C 0.059 176.702 176.600 0.072 0.000 1.049 122 E CA -0.320 56.129 56.400 0.080 0.000 0.876 122 E CB 0.627 30.368 29.700 0.069 0.000 1.035 122 E HN 0.682 nan 8.360 nan 0.000 0.419 123 A N 3.931 126.814 122.820 0.104 0.000 1.942 123 A HA 0.134 4.449 4.320 -0.008 0.000 0.209 123 A C 0.929 178.572 177.584 0.099 0.000 1.214 123 A CA 0.835 52.952 52.037 0.134 0.000 0.686 123 A CB 0.619 19.797 19.000 0.297 0.000 0.871 123 A HN 0.593 nan 8.150 nan 0.000 0.460 124 T N -1.378 113.222 114.554 0.077 0.000 2.827 124 T HA 0.516 4.861 4.350 -0.008 0.000 0.328 124 T C -2.088 172.615 174.700 0.005 0.000 1.598 124 T CA -0.464 61.653 62.100 0.029 0.000 1.043 124 T CB 0.782 69.654 68.868 0.006 0.000 1.447 124 T HN 0.180 nan 8.240 nan 0.000 0.491 125 I N 3.094 123.656 120.570 -0.014 0.000 2.382 125 I HA 0.478 4.643 4.170 -0.008 0.000 0.286 125 I C 0.251 176.326 176.117 -0.070 0.000 1.002 125 I CA -0.766 60.517 61.300 -0.028 0.000 1.135 125 I CB 1.604 39.605 38.000 0.002 0.000 1.288 125 I HN 0.382 nan 8.210 nan 0.000 0.448 126 R N 6.560 126.976 120.500 -0.140 0.000 2.220 126 R HA 0.317 4.652 4.340 -0.008 0.000 0.340 126 R C -0.317 175.942 176.300 -0.069 0.000 1.076 126 R CA -0.593 55.399 56.100 -0.180 0.000 0.920 126 R CB 0.503 30.512 30.300 -0.484 0.000 1.062 126 R HN 0.483 nan 8.270 nan 0.000 0.469 127 R N 2.685 123.172 120.500 -0.022 0.000 2.543 127 R HA 0.045 4.380 4.340 -0.008 0.000 0.277 127 R C 0.177 176.503 176.300 0.043 0.000 1.074 127 R CA -0.574 55.534 56.100 0.013 0.000 1.076 127 R CB 0.326 30.631 30.300 0.008 0.000 0.993 127 R HN 0.642 nan 8.270 nan 0.000 0.459 128 N N 1.131 119.869 118.700 0.063 0.000 2.708 128 N HA -0.268 4.466 4.740 -0.008 0.000 0.251 128 N C 0.122 175.716 175.510 0.141 0.000 1.017 128 N CA 0.992 54.103 53.050 0.101 0.000 0.742 128 N CB -1.008 37.496 38.487 0.029 0.000 0.943 128 N HN 0.670 nan 8.380 nan 0.000 0.539 129 Y N -0.198 120.059 120.300 -0.073 0.000 2.420 129 Y HA 0.043 4.588 4.550 -0.009 0.000 0.292 129 Y C 0.143 175.982 175.900 -0.102 0.000 1.119 129 Y CA 0.834 58.839 58.100 -0.159 0.000 1.229 129 Y CB 0.287 38.532 38.460 -0.358 0.000 1.026 129 Y HN 0.108 nan 8.280 nan 0.000 0.554 130 Y N 3.234 123.541 120.300 0.011 0.000 2.353 130 Y HA 0.382 4.927 4.550 -0.008 0.000 0.340 130 Y C -2.302 173.490 175.900 -0.180 0.000 0.972 130 Y CA -4.157 53.852 58.100 -0.151 0.000 1.157 130 Y CB 0.269 38.629 38.460 -0.166 0.000 1.157 130 Y HN -0.002 nan 8.280 nan 0.000 0.495 131 P HA 0.248 nan 4.420 nan 0.000 0.284 131 P C -0.310 176.843 177.300 -0.245 0.000 1.253 131 P CA -0.240 62.611 63.100 -0.416 0.000 0.800 131 P CB 1.723 33.175 31.700 -0.415 0.000 0.961 132 T N -1.920 112.506 114.554 -0.212 0.000 2.838 132 T HA 0.600 4.944 4.350 -0.008 0.000 0.292 132 T C 1.201 175.889 174.700 -0.019 0.000 1.113 132 T CA -0.313 61.749 62.100 -0.063 0.000 1.008 132 T CB 1.054 69.929 68.868 0.011 0.000 1.259 132 T HN 0.176 nan 8.240 nan 0.000 0.520 133 A N 0.104 122.960 122.820 0.061 0.000 1.978 133 A HA -0.083 4.232 4.320 -0.008 0.000 0.220 133 A C 2.130 179.739 177.584 0.041 0.000 1.170 133 A CA 1.675 53.740 52.037 0.047 0.000 0.636 133 A CB -1.090 17.949 19.000 0.066 0.000 0.810 133 A HN 0.709 nan 8.150 nan 0.000 0.448 134 Q N -1.349 118.488 119.800 0.061 0.000 2.378 134 Q HA 0.348 4.683 4.340 -0.008 0.000 0.205 134 Q C 1.030 177.056 176.000 0.044 0.000 0.954 134 Q CA 0.901 56.740 55.803 0.059 0.000 0.901 134 Q CB -0.025 28.767 28.738 0.089 0.000 0.981 134 Q HN 0.915 nan 8.270 nan 0.000 0.483 135 G N -1.434 107.371 108.800 0.008 0.000 2.343 135 G HA2 -0.115 3.840 3.960 -0.008 0.000 0.562 135 G HA3 -0.115 3.840 3.960 -0.008 0.000 0.562 135 G C -1.057 173.811 174.900 -0.053 0.000 1.269 135 G CA -0.851 44.254 45.100 0.008 0.000 1.011 135 G HN 0.134 nan 8.290 nan 0.000 0.498 136 H N 0.659 119.750 119.070 0.036 0.000 2.581 136 H HA 0.623 5.174 4.556 -0.008 0.000 0.369 136 H C 0.389 175.749 175.328 0.053 0.000 1.351 136 H CA 0.963 57.031 56.048 0.034 0.000 1.434 136 H CB 1.620 31.395 29.762 0.022 0.000 1.558 136 H HN 0.835 nan 8.280 nan 0.000 0.608 137 E N 0.978 121.296 120.200 0.195 0.000 2.381 137 E HA 0.112 4.457 4.350 -0.008 0.000 0.286 137 E C -1.806 174.883 176.600 0.148 0.000 0.960 137 E CA -0.877 55.619 56.400 0.160 0.000 0.793 137 E CB 1.236 31.024 29.700 0.146 0.000 1.225 137 E HN 0.361 nan 8.360 nan 0.000 0.420 138 D N 1.937 122.408 120.400 0.118 0.000 2.455 138 D HA 0.368 5.003 4.640 -0.008 0.000 0.241 138 D C -0.477 175.862 176.300 0.065 0.000 1.138 138 D CA 0.401 54.442 54.000 0.068 0.000 0.877 138 D CB 1.341 42.180 40.800 0.065 0.000 1.187 138 D HN 0.537 nan 8.370 nan 0.000 0.451 139 A N 2.774 125.550 122.820 -0.073 0.000 2.304 139 A HA 0.571 4.886 4.320 -0.008 0.000 0.323 139 A C -0.043 177.532 177.584 -0.015 0.000 1.195 139 A CA -0.714 51.274 52.037 -0.082 0.000 0.826 139 A CB 0.480 19.241 19.000 -0.399 0.000 1.184 139 A HN 0.551 nan 8.150 nan 0.000 0.496 140 I N 3.049 123.668 120.570 0.081 0.000 2.336 140 I HA 0.301 4.466 4.170 -0.008 0.000 0.292 140 I C -0.561 175.599 176.117 0.073 0.000 0.991 140 I CA -0.240 61.101 61.300 0.069 0.000 1.227 140 I CB 1.390 39.450 38.000 0.099 0.000 1.366 140 I HN 0.490 nan 8.210 nan 0.000 0.466 141 I N 7.006 127.611 120.570 0.058 0.000 2.321 141 I HA 0.364 4.529 4.170 -0.008 0.000 0.291 141 I C -0.069 176.145 176.117 0.162 0.000 0.998 141 I CA -0.187 61.181 61.300 0.113 0.000 1.227 141 I CB 0.933 38.990 38.000 0.096 0.000 1.368 141 I HN 0.421 nan 8.210 nan 0.000 0.466 142 M N 5.587 125.288 119.600 0.168 0.000 2.598 142 M HA 0.787 5.262 4.480 -0.008 0.000 0.317 142 M C -0.610 175.804 176.300 0.190 0.000 1.179 142 M CA -0.726 54.676 55.300 0.170 0.000 0.936 142 M CB 2.386 35.056 32.600 0.116 0.000 1.713 142 M HN 0.587 nan 8.290 nan 0.000 0.460 143 A N 2.400 125.210 122.820 -0.018 0.000 2.374 143 A HA 0.813 5.128 4.320 -0.008 0.000 0.305 143 A C -1.697 175.613 177.584 -0.457 0.000 1.053 143 A CA -0.641 51.091 52.037 -0.508 0.000 0.726 143 A CB 1.499 19.825 19.000 -1.122 0.000 1.229 143 A HN 0.807 nan 8.150 nan 0.000 0.431 144 L N 4.024 124.801 121.223 -0.744 0.000 2.294 144 L HA 0.627 4.962 4.340 -0.008 0.000 0.283 144 L C -2.598 173.931 176.870 -0.569 0.000 1.015 144 L CA -1.838 52.479 54.840 -0.872 0.000 0.831 144 L CB 1.478 42.593 42.059 -1.572 0.000 1.217 144 L HN 0.342 nan 8.230 nan 0.000 0.420 145 P HA 0.226 nan 4.420 nan 0.000 0.271 145 P C -0.918 176.237 177.300 -0.242 0.000 1.220 145 P CA 0.419 63.347 63.100 -0.286 0.000 0.768 145 P CB 0.445 32.019 31.700 -0.210 0.000 0.848 146 I N 2.139 122.595 120.570 -0.191 0.000 2.390 146 I HA 0.169 4.334 4.170 -0.008 0.000 0.283 146 I C 0.656 176.715 176.117 -0.097 0.000 1.016 146 I CA -0.628 60.587 61.300 -0.142 0.000 1.151 146 I CB 1.138 39.065 38.000 -0.123 0.000 1.293 146 I HN 0.293 nan 8.210 nan 0.000 0.458 147 S N 6.469 122.116 115.700 -0.087 0.000 2.580 147 S HA 0.501 4.966 4.470 -0.008 0.000 0.274 147 S C -0.021 174.546 174.600 -0.056 0.000 1.329 147 S CA -0.782 57.376 58.200 -0.070 0.000 1.036 147 S CB 1.024 64.183 63.200 -0.068 0.000 0.919 147 S HN 0.519 nan 8.310 nan 0.000 0.515 148 M N 2.694 122.261 119.600 -0.056 0.000 2.228 148 M HA 0.239 4.714 4.480 -0.008 0.000 0.351 148 M C 0.289 176.526 176.300 -0.105 0.000 1.233 148 M CA 0.354 55.614 55.300 -0.065 0.000 1.129 148 M CB 0.445 33.003 32.600 -0.069 0.000 1.604 148 M HN 0.686 nan 8.290 nan 0.000 0.457 149 K N 1.540 121.842 120.400 -0.162 0.000 2.211 149 K HA 0.597 4.912 4.320 -0.008 0.000 0.237 149 K C -1.173 175.124 176.600 -0.505 0.000 1.002 149 K CA -1.051 55.097 56.287 -0.233 0.000 0.885 149 K CB 1.139 33.576 32.500 -0.105 0.000 1.136 149 K HN 0.315 nan 8.250 nan 0.000 0.448 150 L N 1.748 122.774 121.223 -0.329 0.000 2.397 150 L HA 0.203 4.538 4.340 -0.008 0.000 0.271 150 L C -0.251 176.464 176.870 -0.258 0.000 1.148 150 L CA 0.670 55.333 54.840 -0.296 0.000 0.825 150 L CB 0.130 42.114 42.059 -0.125 0.000 1.117 150 L HN 0.575 nan 8.230 nan 0.000 0.456 151 H N 0.000 119.062 119.070 -0.014 0.000 2.539 151 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 151 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496