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 1drb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPACLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 I N 1.947 122.584 120.570 0.111 0.000 2.412 2 I HA 0.596 4.766 4.170 -0.000 0.000 0.296 2 I C -0.479 175.730 176.117 0.152 0.000 0.987 2 I CA -0.555 60.816 61.300 0.119 0.000 1.180 2 I CB 2.240 40.350 38.000 0.183 0.000 1.340 2 I HN 0.727 nan 8.210 nan 0.000 0.455 3 S N 5.993 121.770 115.700 0.129 0.000 2.542 3 S HA 0.672 5.142 4.470 -0.000 0.000 0.293 3 S C -0.864 173.843 174.600 0.178 0.000 1.089 3 S CA -0.588 57.737 58.200 0.208 0.000 0.961 3 S CB 1.959 65.352 63.200 0.322 0.000 1.062 3 S HN 0.196 nan 8.310 nan 0.000 0.483 4 L N 2.414 123.772 121.223 0.225 0.000 2.317 4 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 4 L C -0.402 176.607 176.870 0.232 0.000 1.024 4 L CA -0.325 54.663 54.840 0.247 0.000 0.810 4 L CB 1.214 43.438 42.059 0.276 0.000 1.240 4 L HN 0.669 nan 8.230 nan 0.000 0.427 5 I N 2.291 123.008 120.570 0.245 0.000 2.466 5 I HA 0.838 5.008 4.170 -0.000 0.000 0.289 5 I C -0.986 175.274 176.117 0.237 0.000 1.026 5 I CA -0.189 61.228 61.300 0.195 0.000 1.078 5 I CB 1.451 39.473 38.000 0.036 0.000 1.249 5 I HN 0.722 nan 8.210 nan 0.000 0.429 6 A N 5.395 128.242 122.820 0.045 0.000 2.587 6 A HA 0.906 5.226 4.320 -0.000 0.000 0.293 6 A C -1.561 175.985 177.584 -0.063 0.000 1.087 6 A CA -0.527 51.509 52.037 -0.002 0.000 0.692 6 A CB 1.683 20.394 19.000 -0.481 0.000 1.291 6 A HN 0.910 nan 8.150 nan 0.000 0.407 7 A N 0.819 123.645 122.820 0.010 0.000 2.273 7 A HA 0.683 5.003 4.320 -0.000 0.000 0.315 7 A C -1.250 176.328 177.584 -0.008 0.000 1.256 7 A CA -0.248 51.764 52.037 -0.040 0.000 0.851 7 A CB 0.106 19.101 19.000 -0.007 0.000 1.172 7 A HN 0.773 nan 8.150 nan 0.000 0.508 8 L N 2.128 123.293 121.223 -0.096 0.000 2.322 8 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 8 L C 0.736 177.658 176.870 0.087 0.000 1.014 8 L CA 0.228 55.076 54.840 0.013 0.000 0.815 8 L CB 1.600 43.621 42.059 -0.064 0.000 1.247 8 L HN 0.833 nan 8.230 nan 0.000 0.421 9 A N 3.014 125.948 122.820 0.191 0.000 2.257 9 A HA 0.684 5.004 4.320 -0.000 0.000 0.290 9 A C -0.161 177.519 177.584 0.161 0.000 1.201 9 A CA -0.581 51.583 52.037 0.212 0.000 0.863 9 A CB 0.334 19.508 19.000 0.290 0.000 1.256 9 A HN 0.393 nan 8.150 nan 0.000 0.506 10 V N 1.340 121.342 119.914 0.146 0.000 2.901 10 V HA 0.074 4.193 4.120 -0.000 0.000 0.307 10 V C 0.300 176.478 176.094 0.141 0.000 1.084 10 V CA 1.502 63.878 62.300 0.127 0.000 1.184 10 V CB 0.068 31.957 31.823 0.109 0.000 0.941 10 V HN 0.976 nan 8.190 nan 0.000 0.493 11 D N 2.520 123.005 120.400 0.140 0.000 3.041 11 D HA -0.198 4.442 4.640 -0.000 0.000 0.220 11 D C 0.922 177.371 176.300 0.247 0.000 1.157 11 D CA 1.077 55.179 54.000 0.169 0.000 0.876 11 D CB -0.819 40.084 40.800 0.171 0.000 1.107 11 D HN 0.872 nan 8.370 nan 0.000 0.422 12 R N -2.665 117.970 120.500 0.226 0.000 3.878 12 R HA -0.209 4.131 4.340 -0.000 0.000 0.330 12 R C -0.064 176.376 176.300 0.234 0.000 1.186 12 R CA 0.772 57.033 56.100 0.269 0.000 0.885 12 R CB -2.095 28.416 30.300 0.351 0.000 1.377 12 R HN 0.209 nan 8.270 nan 0.000 0.523 13 V N 2.155 122.142 119.914 0.122 0.000 2.585 13 V HA 0.017 4.137 4.120 -0.000 0.000 0.296 13 V C 1.803 177.914 176.094 0.027 0.000 1.035 13 V CA 1.166 63.405 62.300 -0.103 0.000 1.084 13 V CB 0.904 32.682 31.823 -0.075 0.000 0.953 13 V HN 0.360 nan 8.190 nan 0.000 0.483 14 I N 1.694 122.267 120.570 0.005 0.000 4.403 14 I HA 0.661 4.831 4.170 -0.000 0.000 0.331 14 I C 0.724 176.881 176.117 0.066 0.000 1.327 14 I CA 0.132 61.512 61.300 0.133 0.000 1.175 14 I CB 0.790 38.959 38.000 0.281 0.000 1.165 14 I HN 0.609 nan 8.210 nan 0.000 0.413 15 G N 1.254 110.032 108.800 -0.037 0.000 2.698 15 G HA2 0.710 4.670 3.960 -0.000 0.000 0.293 15 G HA3 0.710 4.670 3.960 -0.000 0.000 0.293 15 G C -1.496 173.340 174.900 -0.107 0.000 1.437 15 G CA -0.601 44.462 45.100 -0.061 0.000 0.852 15 G HN 0.004 nan 8.290 nan 0.000 0.499 16 M N -0.429 119.101 119.600 -0.116 0.000 2.745 16 M HA 0.390 4.870 4.480 -0.000 0.000 0.290 16 M C 1.115 177.368 176.300 -0.079 0.000 1.262 16 M CA -0.752 54.484 55.300 -0.107 0.000 0.795 16 M CB 2.480 34.992 32.600 -0.147 0.000 1.758 16 M HN 0.655 nan 8.290 nan 0.000 0.461 17 E N 0.459 120.621 120.200 -0.064 0.000 2.077 17 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 17 E C 0.053 176.620 176.600 -0.056 0.000 0.989 17 E CA 1.023 57.394 56.400 -0.048 0.000 0.800 17 E CB 0.193 29.870 29.700 -0.038 0.000 0.746 17 E HN 0.407 nan 8.360 nan 0.000 0.452 18 N N -0.506 118.148 118.700 -0.076 0.000 2.813 18 N HA 0.348 5.087 4.740 -0.000 0.000 0.320 18 N C -0.564 174.872 175.510 -0.122 0.000 1.315 18 N CA -0.371 52.630 53.050 -0.082 0.000 0.871 18 N CB 0.548 38.990 38.487 -0.075 0.000 1.241 18 N HN -0.033 nan 8.380 nan 0.000 0.602 19 A N 0.760 123.505 122.820 -0.125 0.000 2.520 19 A HA 0.148 4.468 4.320 -0.000 0.000 0.235 19 A C 0.632 178.048 177.584 -0.279 0.000 1.065 19 A CA -0.007 51.928 52.037 -0.171 0.000 0.764 19 A CB -0.186 18.736 19.000 -0.129 0.000 1.002 19 A HN 0.468 nan 8.150 nan 0.000 0.502 20 M N 2.964 122.297 119.600 -0.446 0.000 2.249 20 M HA 0.150 4.630 4.480 -0.000 0.000 0.340 20 M C -1.846 173.993 176.300 -0.768 0.000 1.166 20 M CA -1.965 52.822 55.300 -0.856 0.000 1.115 20 M CB -0.179 31.455 32.600 -1.610 0.000 1.606 20 M HN 0.409 nan 8.290 nan 0.000 0.448 21 P HA 0.222 nan 4.420 nan 0.000 0.214 21 P C -1.569 175.730 177.300 -0.001 0.000 1.826 21 P CA 0.007 62.968 63.100 -0.231 0.000 0.977 21 P CB -0.721 30.909 31.700 -0.117 0.000 1.930 22 W N -0.165 121.140 121.300 0.008 0.000 3.146 22 W HA 0.554 5.214 4.660 -0.000 0.000 0.319 22 W C -1.827 174.709 176.519 0.027 0.000 1.258 22 W CA -1.582 55.792 57.345 0.048 0.000 1.189 22 W CB -0.011 29.354 29.460 -0.158 0.000 1.412 22 W HN -0.144 nan 8.180 nan 0.000 0.567 23 N N 1.872 120.802 118.700 0.383 0.000 2.576 23 N HA 0.487 5.227 4.740 -0.000 0.000 0.269 23 N C -1.835 173.728 175.510 0.088 0.000 1.058 23 N CA -0.447 52.721 53.050 0.197 0.000 0.860 23 N CB 0.700 39.267 38.487 0.133 0.000 1.249 23 N HN 0.663 nan 8.380 nan 0.000 0.525 24 L N 5.496 126.720 121.223 0.002 0.000 2.502 24 L HA 0.402 4.741 4.340 -0.000 0.000 0.249 24 L C -1.462 175.318 176.870 -0.150 0.000 1.446 24 L CA -1.299 53.438 54.840 -0.172 0.000 0.887 24 L CB 1.925 43.731 42.059 -0.422 0.000 1.126 24 L HN 0.328 nan 8.230 nan 0.000 0.509 25 P HA -0.213 nan 4.420 nan 0.000 0.218 25 P C 1.414 178.682 177.300 -0.053 0.000 1.148 25 P CA 1.358 64.433 63.100 -0.041 0.000 0.822 25 P CB 0.473 32.165 31.700 -0.014 0.000 0.784 26 A N -0.488 122.267 122.820 -0.109 0.000 1.969 26 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 26 A C 2.495 180.064 177.584 -0.026 0.000 1.169 26 A CA 1.607 53.603 52.037 -0.069 0.000 0.635 26 A CB -1.663 17.293 19.000 -0.073 0.000 0.810 26 A HN 0.242 nan 8.150 nan 0.000 0.445 27 C N -0.907 118.269 119.300 -0.207 0.000 2.457 27 C HA 0.047 4.507 4.460 -0.000 0.000 0.278 27 C C 2.560 177.610 174.990 0.100 0.000 1.309 27 C CA 0.699 59.686 59.018 -0.052 0.000 1.735 27 C CB -1.406 26.132 27.740 -0.336 0.000 1.992 27 C HN 0.621 nan 8.230 nan 0.000 0.493 28 L N 1.084 122.320 121.223 0.022 0.000 2.083 28 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 28 L C 2.868 179.826 176.870 0.146 0.000 1.083 28 L CA 1.461 56.350 54.840 0.082 0.000 0.752 28 L CB -0.676 41.393 42.059 0.017 0.000 0.899 28 L HN 0.349 nan 8.230 nan 0.000 0.433 29 A N -0.126 122.752 122.820 0.097 0.000 1.902 29 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 29 A C 2.157 179.781 177.584 0.067 0.000 1.181 29 A CA 1.514 53.595 52.037 0.072 0.000 0.623 29 A CB -1.000 18.035 19.000 0.059 0.000 0.818 29 A HN 0.717 nan 8.150 nan 0.000 0.443 30 W N -0.078 121.142 121.300 -0.135 0.000 2.358 30 W HA -0.236 4.424 4.660 -0.000 0.000 0.303 30 W C 1.848 178.253 176.519 -0.190 0.000 1.208 30 W CA 1.763 58.920 57.345 -0.313 0.000 1.274 30 W CB -0.648 28.382 29.460 -0.716 0.000 1.138 30 W HN 0.400 nan 8.180 nan 0.000 0.515 31 F N 2.344 122.252 119.950 -0.070 0.000 2.095 31 F HA -0.217 4.309 4.527 -0.000 0.000 0.298 31 F C 2.693 178.342 175.800 -0.251 0.000 1.104 31 F CA 3.125 61.024 58.000 -0.168 0.000 1.232 31 F CB -0.792 38.193 39.000 -0.024 0.000 0.987 31 F HN -0.190 nan 8.300 nan 0.000 0.475 32 K N 0.488 120.852 120.400 -0.059 0.000 2.026 32 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 32 K C 2.526 178.932 176.600 -0.322 0.000 1.048 32 K CA 1.603 57.783 56.287 -0.178 0.000 0.929 32 K CB -0.414 32.077 32.500 -0.015 0.000 0.713 32 K HN 0.283 nan 8.250 nan 0.000 0.439 33 R N 0.499 120.813 120.500 -0.310 0.000 2.096 33 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 33 R C 1.426 177.435 176.300 -0.484 0.000 1.139 33 R CA 1.980 57.871 56.100 -0.349 0.000 0.952 33 R CB -0.229 29.871 30.300 -0.334 0.000 0.854 33 R HN 0.316 nan 8.270 nan 0.000 0.436 34 N N -0.573 117.700 118.700 -0.712 0.000 2.412 34 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 34 N C 0.971 176.031 175.510 -0.749 0.000 1.101 34 N CA 1.427 53.981 53.050 -0.826 0.000 0.881 34 N CB 0.667 38.431 38.487 -1.204 0.000 0.969 34 N HN 0.485 nan 8.380 nan 0.000 0.459 35 T N -2.578 111.559 114.554 -0.697 0.000 2.969 35 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 35 T C 0.753 175.215 174.700 -0.397 0.000 1.021 35 T CA -0.393 61.341 62.100 -0.610 0.000 1.003 35 T CB 0.121 68.492 68.868 -0.830 0.000 1.040 35 T HN -0.127 nan 8.240 nan 0.000 0.492 36 L N 3.393 124.409 121.223 -0.345 0.000 2.543 36 L HA 0.140 4.480 4.340 -0.000 0.000 0.285 36 L C 0.071 176.827 176.870 -0.190 0.000 1.236 36 L CA 1.213 55.918 54.840 -0.225 0.000 0.871 36 L CB -0.481 41.464 42.059 -0.191 0.000 1.121 36 L HN 0.352 nan 8.230 nan 0.000 0.501 37 D N 1.812 122.126 120.400 -0.144 0.000 2.945 37 D HA -0.210 4.430 4.640 -0.000 0.000 0.225 37 D C -0.282 175.944 176.300 -0.124 0.000 1.158 37 D CA 1.000 54.929 54.000 -0.118 0.000 0.805 37 D CB -0.793 39.944 40.800 -0.104 0.000 1.098 37 D HN 0.623 nan 8.370 nan 0.000 0.426 38 K N -0.389 119.922 120.400 -0.147 0.000 2.482 38 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 38 K C -2.758 173.759 176.600 -0.137 0.000 0.969 38 K CA -1.708 54.493 56.287 -0.144 0.000 0.842 38 K CB 2.879 35.264 32.500 -0.191 0.000 1.359 38 K HN -0.220 nan 8.250 nan 0.000 0.441 39 P HA 0.093 nan 4.420 nan 0.000 0.279 39 P C -0.819 176.399 177.300 -0.138 0.000 1.239 39 P CA -0.543 62.488 63.100 -0.115 0.000 0.789 39 P CB 0.855 32.499 31.700 -0.094 0.000 0.933 40 V N 1.478 121.313 119.914 -0.133 0.000 2.540 40 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 40 V C -0.367 175.645 176.094 -0.137 0.000 1.035 40 V CA -0.819 61.403 62.300 -0.131 0.000 0.873 40 V CB 1.513 33.281 31.823 -0.092 0.000 0.992 40 V HN 0.309 nan 8.190 nan 0.000 0.428 41 I N 6.755 127.223 120.570 -0.170 0.000 2.354 41 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 41 I C 0.087 176.111 176.117 -0.155 0.000 0.989 41 I CA -0.478 60.709 61.300 -0.189 0.000 1.188 41 I CB 1.744 39.559 38.000 -0.309 0.000 1.342 41 I HN 0.868 nan 8.210 nan 0.000 0.457 42 M N 4.240 123.772 119.600 -0.113 0.000 2.618 42 M HA 0.769 5.249 4.480 -0.000 0.000 0.281 42 M C -0.464 175.813 176.300 -0.040 0.000 1.267 42 M CA -0.698 54.561 55.300 -0.068 0.000 0.845 42 M CB 1.991 34.589 32.600 -0.005 0.000 1.732 42 M HN 0.450 nan 8.290 nan 0.000 0.461 43 G N 0.440 109.239 108.800 -0.000 0.000 2.547 43 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 43 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 43 G C 0.197 175.147 174.900 0.084 0.000 1.211 43 G CA -0.662 44.472 45.100 0.057 0.000 0.950 43 G HN 1.014 nan 8.290 nan 0.000 0.504 44 R N -1.138 119.412 120.500 0.082 0.000 2.105 44 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 44 R C 2.039 178.328 176.300 -0.020 0.000 1.135 44 R CA 1.651 57.782 56.100 0.052 0.000 0.967 44 R CB -0.350 29.900 30.300 -0.083 0.000 0.861 44 R HN 0.758 nan 8.270 nan 0.000 0.442 45 H N -0.922 118.235 119.070 0.144 0.000 2.389 45 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 45 H C 1.906 177.274 175.328 0.066 0.000 1.081 45 H CA 1.800 57.903 56.048 0.092 0.000 1.345 45 H CB -0.132 29.665 29.762 0.058 0.000 1.393 45 H HN 0.268 nan 8.280 nan 0.000 0.520 46 T N 1.551 116.195 114.554 0.149 0.000 2.777 46 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 46 T C 1.758 176.512 174.700 0.091 0.000 1.040 46 T CA 0.899 63.050 62.100 0.085 0.000 1.141 46 T CB -0.359 68.542 68.868 0.055 0.000 0.868 46 T HN 0.571 nan 8.240 nan 0.000 0.444 47 W N 2.313 123.583 121.300 -0.051 0.000 2.335 47 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 47 W C 1.679 178.178 176.519 -0.033 0.000 1.213 47 W CA 1.345 58.649 57.345 -0.069 0.000 1.274 47 W CB -0.226 29.164 29.460 -0.117 0.000 1.148 47 W HN 0.368 nan 8.180 nan 0.000 0.498 48 E N 0.327 120.396 120.200 -0.219 0.000 2.153 48 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 48 E C 2.324 178.770 176.600 -0.257 0.000 0.988 48 E CA 1.724 57.932 56.400 -0.319 0.000 0.811 48 E CB -0.271 29.376 29.700 -0.088 0.000 0.746 48 E HN 0.150 nan 8.360 nan 0.000 0.466 49 S N 0.641 116.251 115.700 -0.149 0.000 2.383 49 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 49 S C 1.988 176.488 174.600 -0.167 0.000 1.026 49 S CA 0.628 58.756 58.200 -0.121 0.000 0.981 49 S CB -0.050 63.113 63.200 -0.063 0.000 0.818 49 S HN 0.200 nan 8.310 nan 0.000 0.472 50 I N 0.648 121.093 120.570 -0.209 0.000 2.202 50 I HA -0.068 4.101 4.170 -0.000 0.000 0.242 50 I C 2.284 178.234 176.117 -0.278 0.000 1.091 50 I CA 1.122 62.299 61.300 -0.206 0.000 1.368 50 I CB -0.525 37.394 38.000 -0.135 0.000 1.058 50 I HN 0.508 nan 8.210 nan 0.000 0.410 51 G N 1.165 109.678 108.800 -0.479 0.000 2.268 51 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.240 51 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.240 51 G C 0.486 175.107 174.900 -0.465 0.000 1.010 51 G CA 0.357 45.192 45.100 -0.442 0.000 0.618 51 G HN 0.549 nan 8.290 nan 0.000 0.516 52 R N -0.714 119.541 120.500 -0.408 0.000 2.752 52 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 52 R C -3.447 172.871 176.300 0.029 0.000 1.026 52 R CA -1.935 54.060 56.100 -0.175 0.000 0.901 52 R CB 0.703 30.970 30.300 -0.055 0.000 1.243 52 R HN 0.083 nan 8.270 nan 0.000 0.463 53 P HA 0.109 nan 4.420 nan 0.000 0.271 53 P C -0.639 176.752 177.300 0.151 0.000 1.218 53 P CA -0.327 62.969 63.100 0.327 0.000 0.780 53 P CB 0.500 32.327 31.700 0.211 0.000 0.901 54 L N 5.139 126.441 121.223 0.133 0.000 2.360 54 L HA 0.252 4.592 4.340 -0.000 0.000 0.276 54 L C -1.702 175.194 176.870 0.043 0.000 1.121 54 L CA -1.869 53.024 54.840 0.088 0.000 0.845 54 L CB 0.309 42.435 42.059 0.111 0.000 1.143 54 L HN 0.238 nan 8.230 nan 0.000 0.452 55 P HA 0.028 nan 4.420 nan 0.000 0.268 55 P C 0.629 177.919 177.300 -0.016 0.000 1.205 55 P CA 0.260 63.364 63.100 0.007 0.000 0.771 55 P CB 0.923 32.627 31.700 0.006 0.000 0.858 56 G N 1.846 110.631 108.800 -0.025 0.000 2.198 56 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.260 56 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.260 56 G C 0.109 174.972 174.900 -0.062 0.000 1.025 56 G CA 0.077 45.151 45.100 -0.043 0.000 0.769 56 G HN 0.685 nan 8.290 nan 0.000 0.507 57 R N -1.071 119.395 120.500 -0.056 0.000 2.740 57 R HA 0.546 4.886 4.340 -0.000 0.000 0.273 57 R C -0.240 176.019 176.300 -0.068 0.000 0.998 57 R CA -0.974 55.080 56.100 -0.077 0.000 0.900 57 R CB 1.414 31.662 30.300 -0.086 0.000 1.223 57 R HN 0.131 nan 8.270 nan 0.000 0.466 58 K N 1.934 122.284 120.400 -0.082 0.000 2.284 58 K HA 0.190 4.510 4.320 -0.000 0.000 0.287 58 K C -0.812 175.723 176.600 -0.109 0.000 1.081 58 K CA -0.174 56.061 56.287 -0.087 0.000 0.910 58 K CB 0.460 32.909 32.500 -0.084 0.000 1.088 58 K HN 0.478 nan 8.250 nan 0.000 0.478 59 N N 5.740 124.364 118.700 -0.126 0.000 2.408 59 N HA 0.183 4.923 4.740 -0.000 0.000 0.257 59 N C -0.727 174.619 175.510 -0.273 0.000 1.064 59 N CA -0.116 52.830 53.050 -0.174 0.000 0.952 59 N CB 0.907 39.294 38.487 -0.167 0.000 1.093 59 N HN 0.437 nan 8.380 nan 0.000 0.490 60 I N 3.316 123.731 120.570 -0.258 0.000 2.406 60 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 60 I C -0.690 175.220 176.117 -0.346 0.000 0.999 60 I CA -0.834 60.293 61.300 -0.289 0.000 1.124 60 I CB 1.522 39.420 38.000 -0.170 0.000 1.289 60 I HN 0.224 nan 8.210 nan 0.000 0.441 61 I N 7.106 127.369 120.570 -0.512 0.000 2.362 61 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 61 I C -0.475 175.514 176.117 -0.214 0.000 0.994 61 I CA -0.649 60.341 61.300 -0.517 0.000 1.158 61 I CB 1.434 38.752 38.000 -1.136 0.000 1.315 61 I HN 0.320 nan 8.210 nan 0.000 0.451 62 L N 6.701 127.885 121.223 -0.066 0.000 2.255 62 L HA 0.738 5.078 4.340 -0.000 0.000 0.289 62 L C -0.096 176.830 176.870 0.094 0.000 1.046 62 L CA 0.564 55.434 54.840 0.051 0.000 0.816 62 L CB 0.492 42.615 42.059 0.108 0.000 1.197 62 L HN 0.653 nan 8.230 nan 0.000 0.427 63 S N 2.310 118.094 115.700 0.140 0.000 2.537 63 S HA 0.406 4.876 4.470 -0.000 0.000 0.271 63 S C 0.461 175.137 174.600 0.126 0.000 1.148 63 S CA -0.239 58.057 58.200 0.160 0.000 0.868 63 S CB 1.710 65.066 63.200 0.259 0.000 1.115 63 S HN 0.571 nan 8.310 nan 0.000 0.461 64 S N 1.532 117.287 115.700 0.093 0.000 2.461 64 S HA 0.105 4.574 4.470 -0.000 0.000 0.228 64 S C 0.413 175.033 174.600 0.033 0.000 1.005 64 S CA 0.757 58.992 58.200 0.058 0.000 0.942 64 S CB -0.109 63.122 63.200 0.053 0.000 0.776 64 S HN 0.668 nan 8.310 nan 0.000 0.514 65 Q N 1.181 120.999 119.800 0.031 0.000 2.256 65 Q HA 0.414 4.754 4.340 -0.000 0.000 0.232 65 Q C -2.585 173.346 176.000 -0.115 0.000 0.965 65 Q CA -1.959 53.827 55.803 -0.029 0.000 0.908 65 Q CB -0.295 28.428 28.738 -0.024 0.000 1.209 65 Q HN 0.039 nan 8.270 nan 0.000 0.489 66 P HA 0.147 nan 4.420 nan 0.000 0.271 66 P C -0.380 176.462 177.300 -0.764 0.000 1.216 66 P CA -0.252 62.636 63.100 -0.354 0.000 0.776 66 P CB 0.555 32.108 31.700 -0.244 0.000 0.881 67 G N 0.845 108.962 108.800 -1.138 0.000 2.340 67 G HA2 0.256 4.215 3.960 -0.000 0.000 0.245 67 G HA3 0.256 4.215 3.960 -0.000 0.000 0.245 67 G C 0.888 175.109 174.900 -1.130 0.000 1.294 67 G CA 0.047 43.740 45.100 -2.345 0.000 0.896 67 G HN 0.576 nan 8.290 nan 0.000 0.522 68 T N -1.501 112.530 114.554 -0.871 0.000 3.010 68 T HA 0.183 4.533 4.350 -0.000 0.000 0.257 68 T C 0.197 174.970 174.700 0.122 0.000 1.020 68 T CA 0.102 62.094 62.100 -0.180 0.000 0.938 68 T CB 0.477 69.332 68.868 -0.022 0.000 1.049 68 T HN 0.411 nan 8.240 nan 0.000 0.522 69 D N 0.335 120.940 120.400 0.342 0.000 2.896 69 D HA 0.268 4.908 4.640 -0.000 0.000 0.241 69 D C -0.507 175.995 176.300 0.335 0.000 1.188 69 D CA -0.335 53.890 54.000 0.374 0.000 0.879 69 D CB 2.293 43.388 40.800 0.491 0.000 1.553 69 D HN -0.113 nan 8.370 nan 0.000 0.515 70 D N 2.078 122.589 120.400 0.185 0.000 2.355 70 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 70 D C 1.498 177.850 176.300 0.086 0.000 1.004 70 D CA 0.333 54.408 54.000 0.125 0.000 0.880 70 D CB 0.489 41.336 40.800 0.077 0.000 0.911 70 D HN 0.353 nan 8.370 nan 0.000 0.528 71 R N 0.180 120.732 120.500 0.086 0.000 2.240 71 R HA 0.041 4.381 4.340 -0.000 0.000 0.203 71 R C 1.024 177.292 176.300 -0.054 0.000 1.011 71 R CA 0.286 56.409 56.100 0.039 0.000 1.007 71 R CB 0.486 30.843 30.300 0.094 0.000 0.911 71 R HN 0.097 nan 8.270 nan 0.000 0.468 72 V N -3.591 116.234 119.914 -0.148 0.000 3.155 72 V HA 0.517 4.637 4.120 -0.000 0.000 0.313 72 V C -0.279 175.610 176.094 -0.342 0.000 1.162 72 V CA -0.980 61.102 62.300 -0.364 0.000 1.048 72 V CB 2.107 33.455 31.823 -0.790 0.000 1.092 72 V HN -0.212 nan 8.190 nan 0.000 0.447 73 T N 1.479 115.788 114.554 -0.409 0.000 2.767 73 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 73 T C -1.136 173.313 174.700 -0.419 0.000 0.973 73 T CA 0.309 62.254 62.100 -0.258 0.000 0.996 73 T CB 0.588 69.363 68.868 -0.155 0.000 0.927 73 T HN 0.674 nan 8.240 nan 0.000 0.456 74 W N 3.498 124.715 121.300 -0.138 0.000 2.391 74 W HA 0.579 5.239 4.660 -0.000 0.000 0.311 74 W C 0.001 176.473 176.519 -0.077 0.000 1.087 74 W CA -0.713 56.554 57.345 -0.129 0.000 1.209 74 W CB 0.973 30.358 29.460 -0.125 0.000 1.273 74 W HN 0.540 nan 8.180 nan 0.000 0.482 75 V N 0.496 120.480 119.914 0.118 0.000 3.074 75 V HA 0.591 4.711 4.120 -0.000 0.000 0.314 75 V C 0.116 176.269 176.094 0.099 0.000 1.117 75 V CA -1.240 61.110 62.300 0.084 0.000 1.014 75 V CB 2.562 34.412 31.823 0.044 0.000 1.057 75 V HN 0.592 nan 8.190 nan 0.000 0.438 76 K N 0.930 121.373 120.400 0.073 0.000 2.402 76 K HA 0.347 4.667 4.320 -0.000 0.000 0.204 76 K C 0.321 176.949 176.600 0.047 0.000 1.056 76 K CA 0.726 57.051 56.287 0.064 0.000 1.069 76 K CB 1.046 33.575 32.500 0.048 0.000 0.888 76 K HN 0.987 nan 8.250 nan 0.000 0.546 77 S N -1.653 114.073 115.700 0.043 0.000 2.579 77 S HA 0.293 4.763 4.470 -0.000 0.000 0.272 77 S C 1.055 175.671 174.600 0.026 0.000 1.141 77 S CA -0.829 57.383 58.200 0.021 0.000 0.843 77 S CB 1.783 64.987 63.200 0.007 0.000 1.122 77 S HN -0.223 nan 8.310 nan 0.000 0.468 78 V N 1.313 121.205 119.914 -0.037 0.000 2.287 78 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 78 V C 2.164 178.257 176.094 -0.001 0.000 1.053 78 V CA 2.489 64.728 62.300 -0.102 0.000 1.027 78 V CB -0.935 30.665 31.823 -0.372 0.000 0.646 78 V HN 0.927 nan 8.190 nan 0.000 0.447 79 D N -0.405 119.984 120.400 -0.018 0.000 2.104 79 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 79 D C 2.251 178.572 176.300 0.034 0.000 0.994 79 D CA 1.481 55.486 54.000 0.008 0.000 0.830 79 D CB -0.146 40.651 40.800 -0.004 0.000 0.959 79 D HN 0.539 nan 8.370 nan 0.000 0.452 80 E N -0.081 120.140 120.200 0.035 0.000 2.072 80 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 80 E C 2.040 178.671 176.600 0.051 0.000 0.985 80 E CA 0.865 57.288 56.400 0.038 0.000 0.801 80 E CB 0.014 29.736 29.700 0.037 0.000 0.750 80 E HN 0.196 nan 8.360 nan 0.000 0.452 81 A N 1.049 123.920 122.820 0.084 0.000 1.877 81 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 81 A C 2.132 179.775 177.584 0.097 0.000 1.186 81 A CA 1.252 53.352 52.037 0.104 0.000 0.620 81 A CB -0.666 18.473 19.000 0.231 0.000 0.822 81 A HN 0.216 nan 8.150 nan 0.000 0.443 82 I N -0.234 120.418 120.570 0.137 0.000 2.163 82 I HA -0.316 3.853 4.170 -0.000 0.000 0.243 82 I C 2.983 179.133 176.117 0.056 0.000 1.085 82 I CA 1.242 62.610 61.300 0.113 0.000 1.347 82 I CB -0.490 37.588 38.000 0.131 0.000 1.044 82 I HN 0.374 nan 8.210 nan 0.000 0.408 83 A N 0.801 123.647 122.820 0.044 0.000 1.933 83 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 83 A C 2.500 180.092 177.584 0.013 0.000 1.175 83 A CA 1.718 53.770 52.037 0.024 0.000 0.628 83 A CB -0.746 18.266 19.000 0.021 0.000 0.814 83 A HN 0.455 nan 8.150 nan 0.000 0.444 84 A N -1.366 121.461 122.820 0.011 0.000 2.125 84 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 84 A C 2.096 179.669 177.584 -0.018 0.000 1.156 84 A CA 1.499 53.532 52.037 -0.007 0.000 0.671 84 A CB -1.069 17.922 19.000 -0.016 0.000 0.794 84 A HN 0.601 nan 8.150 nan 0.000 0.459 85 C N -1.959 117.335 119.300 -0.010 0.000 2.464 85 C HA 0.411 4.871 4.460 -0.000 0.000 0.278 85 C C 1.980 176.960 174.990 -0.018 0.000 1.375 85 C CA 0.422 59.427 59.018 -0.021 0.000 1.761 85 C CB -1.422 26.309 27.740 -0.014 0.000 1.944 85 C HN 1.065 nan 8.230 nan 0.000 0.509 86 G N 0.627 109.422 108.800 -0.008 0.000 2.525 86 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 86 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 86 G C -1.099 173.798 174.900 -0.006 0.000 1.238 86 G CA 0.175 45.270 45.100 -0.008 0.000 0.926 86 G HN 0.391 nan 8.290 nan 0.000 0.574 87 D N 1.200 121.595 120.400 -0.009 0.000 2.499 87 D HA 0.493 5.132 4.640 -0.000 0.000 0.225 87 D C 0.447 176.739 176.300 -0.013 0.000 1.124 87 D CA 0.607 54.603 54.000 -0.007 0.000 0.938 87 D CB 1.131 41.928 40.800 -0.006 0.000 1.014 87 D HN 1.060 nan 8.370 nan 0.000 0.517 88 V N 0.109 120.015 119.914 -0.014 0.000 2.914 88 V HA 0.628 4.748 4.120 -0.000 0.000 0.314 88 V C -1.758 174.328 176.094 -0.014 0.000 1.084 88 V CA -1.609 60.678 62.300 -0.021 0.000 0.963 88 V CB 1.944 33.747 31.823 -0.033 0.000 1.025 88 V HN 0.039 nan 8.190 nan 0.000 0.432 89 P HA 0.105 nan 4.420 nan 0.000 0.217 89 P C 0.110 177.407 177.300 -0.004 0.000 1.151 89 P CA 1.001 64.095 63.100 -0.009 0.000 0.828 89 P CB 0.363 32.054 31.700 -0.015 0.000 0.788 90 E N -0.503 119.685 120.200 -0.020 0.000 2.304 90 E HA 0.436 4.785 4.350 -0.000 0.000 0.277 90 E C -1.311 175.262 176.600 -0.046 0.000 0.898 90 E CA -0.620 55.771 56.400 -0.016 0.000 0.764 90 E CB 1.532 31.225 29.700 -0.012 0.000 1.216 90 E HN -0.112 nan 8.360 nan 0.000 0.419 91 I N 4.254 124.804 120.570 -0.034 0.000 2.377 91 I HA 0.327 4.496 4.170 -0.000 0.000 0.293 91 I C -0.220 175.840 176.117 -0.096 0.000 0.987 91 I CA -0.823 60.434 61.300 -0.071 0.000 1.185 91 I CB 1.351 39.322 38.000 -0.049 0.000 1.341 91 I HN 0.400 nan 8.210 nan 0.000 0.455 92 M N 6.382 125.894 119.600 -0.147 0.000 2.268 92 M HA 0.415 4.895 4.480 -0.000 0.000 0.344 92 M C -0.674 175.527 176.300 -0.165 0.000 1.106 92 M CA -0.788 54.416 55.300 -0.158 0.000 1.010 92 M CB 1.575 34.028 32.600 -0.246 0.000 1.649 92 M HN 0.145 nan 8.290 nan 0.000 0.443 93 V N 5.447 125.289 119.914 -0.119 0.000 2.347 93 V HA 0.348 4.468 4.120 -0.000 0.000 0.280 93 V C 0.927 177.068 176.094 0.078 0.000 1.021 93 V CA -0.415 61.785 62.300 -0.167 0.000 0.847 93 V CB 1.221 32.881 31.823 -0.272 0.000 0.990 93 V HN 0.888 nan 8.190 nan 0.000 0.444 94 I N 2.010 122.598 120.570 0.031 0.000 3.904 94 I HA 0.768 4.938 4.170 -0.000 0.000 0.333 94 I C 0.741 176.864 176.117 0.010 0.000 1.361 94 I CA 0.254 61.661 61.300 0.178 0.000 1.116 94 I CB 0.004 38.164 38.000 0.267 0.000 1.028 94 I HN 0.755 nan 8.210 nan 0.000 0.398 95 G N 0.350 108.878 108.800 -0.452 0.000 2.498 95 G HA2 0.138 4.098 3.960 -0.000 0.000 0.651 95 G HA3 0.138 4.098 3.960 -0.000 0.000 0.651 95 G C -0.155 174.519 174.900 -0.377 0.000 1.284 95 G CA -0.604 43.954 45.100 -0.904 0.000 0.950 95 G HN 0.588 nan 8.290 nan 0.000 0.511 96 G N -1.058 107.596 108.800 -0.244 0.000 2.582 96 G HA2 0.618 4.577 3.960 -0.000 0.000 0.232 96 G HA3 0.618 4.577 3.960 -0.000 0.000 0.232 96 G C 1.661 176.431 174.900 -0.217 0.000 1.458 96 G CA 0.977 45.950 45.100 -0.212 0.000 1.062 96 G HN 1.948 nan 8.290 nan 0.000 0.566 97 G N -0.197 108.654 108.800 0.086 0.000 2.574 97 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.220 97 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.220 97 G C 1.893 176.873 174.900 0.133 0.000 1.173 97 G CA 1.021 46.244 45.100 0.204 0.000 0.772 97 G HN 0.366 nan 8.290 nan 0.000 0.585 98 R N -0.044 120.503 120.500 0.079 0.000 2.096 98 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 98 R C 2.792 179.145 176.300 0.087 0.000 1.127 98 R CA 0.988 57.134 56.100 0.075 0.000 0.968 98 R CB -1.087 29.254 30.300 0.067 0.000 0.861 98 R HN 0.389 nan 8.270 nan 0.000 0.440 99 V N 0.292 120.239 119.914 0.056 0.000 2.343 99 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 99 V C 2.048 178.280 176.094 0.230 0.000 1.051 99 V CA 1.542 63.915 62.300 0.122 0.000 1.036 99 V CB -0.670 31.149 31.823 -0.006 0.000 0.654 99 V HN 0.145 nan 8.190 nan 0.000 0.451 100 Y N 0.983 121.375 120.300 0.154 0.000 2.181 100 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 100 Y C 2.570 178.495 175.900 0.041 0.000 1.146 100 Y CA 1.229 59.379 58.100 0.083 0.000 1.164 100 Y CB -0.732 37.678 38.460 -0.084 0.000 0.982 100 Y HN 0.375 nan 8.280 nan 0.000 0.515 101 E N -0.159 120.146 120.200 0.175 0.000 2.085 101 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 101 E C 2.055 178.707 176.600 0.087 0.000 0.994 101 E CA 1.605 58.057 56.400 0.086 0.000 0.801 101 E CB -0.282 29.456 29.700 0.064 0.000 0.743 101 E HN 0.624 nan 8.360 nan 0.000 0.453 102 Q N -0.589 119.263 119.800 0.087 0.000 2.167 102 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 102 Q C 1.626 177.562 176.000 -0.106 0.000 0.970 102 Q CA 1.036 56.812 55.803 -0.045 0.000 0.855 102 Q CB 0.023 28.680 28.738 -0.136 0.000 0.911 102 Q HN 0.289 nan 8.270 nan 0.000 0.438 103 F N -0.618 119.383 119.950 0.086 0.000 2.714 103 F HA 0.015 4.542 4.527 -0.000 0.000 0.294 103 F C 1.737 177.613 175.800 0.127 0.000 1.120 103 F CA -0.178 57.885 58.000 0.105 0.000 1.398 103 F CB 0.038 39.109 39.000 0.119 0.000 1.120 103 F HN 0.026 nan 8.300 nan 0.000 0.589 104 L N 1.989 123.380 121.223 0.280 0.000 2.021 104 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 104 L C -0.746 176.274 176.870 0.250 0.000 1.074 104 L CA 2.390 57.374 54.840 0.240 0.000 0.760 104 L CB -1.741 40.401 42.059 0.138 0.000 0.889 104 L HN -0.071 nan 8.230 nan 0.000 0.433 105 P HA -0.172 nan 4.420 nan 0.000 0.219 105 P C 1.012 178.392 177.300 0.133 0.000 1.146 105 P CA 1.708 64.888 63.100 0.134 0.000 0.808 105 P CB -0.026 31.719 31.700 0.076 0.000 0.779 106 K N -1.314 119.182 120.400 0.161 0.000 2.379 106 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 106 K C 0.846 177.567 176.600 0.202 0.000 1.031 106 K CA -0.170 56.214 56.287 0.160 0.000 1.037 106 K CB 0.175 32.779 32.500 0.173 0.000 0.824 106 K HN 0.035 nan 8.250 nan 0.000 0.516 107 A N 1.346 124.326 122.820 0.267 0.000 2.440 107 A HA 0.062 4.382 4.320 -0.000 0.000 0.251 107 A C 0.633 178.410 177.584 0.322 0.000 1.089 107 A CA -0.160 52.066 52.037 0.314 0.000 0.779 107 A CB 0.478 19.711 19.000 0.390 0.000 1.022 107 A HN 0.060 nan 8.150 nan 0.000 0.492 108 Q N 0.243 120.205 119.800 0.270 0.000 2.350 108 Q HA 0.205 4.544 4.340 -0.000 0.000 0.225 108 Q C 0.134 176.340 176.000 0.343 0.000 0.878 108 Q CA 0.804 56.730 55.803 0.204 0.000 0.935 108 Q CB 0.539 29.345 28.738 0.114 0.000 1.099 108 Q HN 0.777 nan 8.270 nan 0.000 0.527 109 K N 0.034 120.656 120.400 0.371 0.000 2.527 109 K HA 0.544 4.864 4.320 -0.000 0.000 0.260 109 K C -1.648 175.016 176.600 0.105 0.000 0.937 109 K CA -0.393 56.040 56.287 0.242 0.000 0.826 109 K CB 1.460 33.999 32.500 0.066 0.000 1.359 109 K HN -0.079 nan 8.250 nan 0.000 0.434 110 L N 3.661 124.817 121.223 -0.112 0.000 2.386 110 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 110 L C -1.371 175.378 176.870 -0.203 0.000 0.993 110 L CA -1.035 53.684 54.840 -0.201 0.000 0.819 110 L CB 1.561 43.291 42.059 -0.548 0.000 1.294 110 L HN 0.621 nan 8.230 nan 0.000 0.414 111 Y N 3.748 124.016 120.300 -0.054 0.000 2.356 111 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 111 Y C -0.222 175.700 175.900 0.037 0.000 0.958 111 Y CA -0.438 57.722 58.100 0.099 0.000 1.196 111 Y CB 1.357 39.867 38.460 0.084 0.000 1.137 111 Y HN 0.304 nan 8.280 nan 0.000 0.485 112 L N 3.247 124.521 121.223 0.085 0.000 2.346 112 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 112 L C -0.346 176.414 176.870 -0.184 0.000 1.006 112 L CA -0.683 54.011 54.840 -0.242 0.000 0.817 112 L CB 2.227 43.957 42.059 -0.549 0.000 1.272 112 L HN 0.486 nan 8.230 nan 0.000 0.421 113 T N 1.420 115.844 114.554 -0.216 0.000 2.788 113 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 113 T C -0.424 174.090 174.700 -0.310 0.000 1.009 113 T CA -0.511 61.492 62.100 -0.162 0.000 0.949 113 T CB 0.117 68.967 68.868 -0.030 0.000 0.946 113 T HN 0.304 nan 8.240 nan 0.000 0.453 114 H N 3.541 122.563 119.070 -0.080 0.000 2.562 114 H HA 0.439 4.995 4.556 -0.000 0.000 0.314 114 H C -0.120 175.155 175.328 -0.088 0.000 1.079 114 H CA -0.305 55.704 56.048 -0.064 0.000 1.349 114 H CB 1.124 30.873 29.762 -0.022 0.000 1.432 114 H HN 0.469 nan 8.280 nan 0.000 0.479 115 I N 2.026 122.586 120.570 -0.017 0.000 2.493 115 I HA 0.002 4.172 4.170 -0.000 0.000 0.298 115 I C 0.461 176.602 176.117 0.041 0.000 0.998 115 I CA -0.694 60.554 61.300 -0.086 0.000 1.137 115 I CB 1.747 39.486 38.000 -0.435 0.000 1.310 115 I HN 0.451 nan 8.210 nan 0.000 0.445 116 D N 5.799 126.258 120.400 0.099 0.000 2.558 116 D HA 0.442 5.082 4.640 -0.000 0.000 0.221 116 D C -0.675 175.762 176.300 0.228 0.000 1.143 116 D CA 0.064 54.157 54.000 0.155 0.000 1.010 116 D CB 0.185 41.084 40.800 0.165 0.000 1.068 116 D HN 0.569 nan 8.370 nan 0.000 0.511 117 A N 2.982 125.913 122.820 0.185 0.000 2.359 117 A HA 0.445 4.765 4.320 -0.000 0.000 0.303 117 A C -0.267 177.417 177.584 0.168 0.000 1.066 117 A CA -0.775 51.392 52.037 0.215 0.000 0.730 117 A CB 1.285 20.357 19.000 0.120 0.000 1.211 117 A HN 0.296 nan 8.150 nan 0.000 0.439 118 E N 1.694 121.984 120.200 0.150 0.000 2.055 118 E HA 0.465 4.814 4.350 -0.000 0.000 0.274 118 E C -0.715 175.937 176.600 0.085 0.000 0.949 118 E CA -0.195 56.270 56.400 0.108 0.000 0.775 118 E CB 1.444 31.199 29.700 0.092 0.000 1.097 118 E HN 0.692 nan 8.360 nan 0.000 0.404 119 V N 0.261 120.214 119.914 0.066 0.000 3.078 119 V HA 0.447 4.567 4.120 -0.000 0.000 0.311 119 V C -0.294 175.817 176.094 0.027 0.000 1.138 119 V CA -1.135 61.181 62.300 0.027 0.000 1.007 119 V CB 2.117 33.925 31.823 -0.025 0.000 1.045 119 V HN 0.498 nan 8.190 nan 0.000 0.432 120 E N 1.299 121.508 120.200 0.015 0.000 2.152 120 E HA 0.526 4.876 4.350 -0.000 0.000 0.285 120 E C 0.197 176.799 176.600 0.004 0.000 1.043 120 E CA 0.061 56.480 56.400 0.032 0.000 0.839 120 E CB 1.144 30.859 29.700 0.026 0.000 1.069 120 E HN 1.106 nan 8.360 nan 0.000 0.399 121 G N 2.841 111.650 108.800 0.014 0.000 2.462 121 G HA2 0.024 3.984 3.960 -0.000 0.000 0.319 121 G HA3 0.024 3.984 3.960 -0.000 0.000 0.319 121 G C 0.264 175.159 174.900 -0.007 0.000 1.171 121 G CA -0.335 44.707 45.100 -0.096 0.000 0.920 121 G HN 0.590 nan 8.290 nan 0.000 0.499 122 D N -1.273 119.093 120.400 -0.056 0.000 2.369 122 D HA 0.050 4.690 4.640 -0.000 0.000 0.231 122 D C 1.440 177.784 176.300 0.075 0.000 0.967 122 D CA 1.268 55.281 54.000 0.021 0.000 0.905 122 D CB 0.343 41.136 40.800 -0.013 0.000 1.044 122 D HN 0.503 nan 8.370 nan 0.000 0.487 123 T N -1.972 112.567 114.554 -0.025 0.000 2.908 123 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 123 T C -0.485 174.127 174.700 -0.147 0.000 1.034 123 T CA -0.908 61.239 62.100 0.078 0.000 1.010 123 T CB 1.891 70.812 68.868 0.088 0.000 1.068 123 T HN 0.095 nan 8.240 nan 0.000 0.481 124 H N 0.116 119.274 119.070 0.147 0.000 2.865 124 H HA 0.417 4.973 4.556 -0.000 0.000 0.372 124 H C -1.283 174.192 175.328 0.245 0.000 1.173 124 H CA -0.736 55.426 56.048 0.189 0.000 1.147 124 H CB 2.023 31.872 29.762 0.145 0.000 1.805 124 H HN 0.597 nan 8.280 nan 0.000 0.553 125 F N 4.044 124.129 119.950 0.224 0.000 2.429 125 F HA 0.171 4.698 4.527 -0.000 0.000 0.348 125 F C -1.899 174.012 175.800 0.184 0.000 1.109 125 F CA -1.858 56.229 58.000 0.144 0.000 1.232 125 F CB 0.656 39.678 39.000 0.035 0.000 1.157 125 F HN 0.281 nan 8.300 nan 0.000 0.564 126 P HA -0.050 nan 4.420 nan 0.000 0.267 126 P C -0.875 176.465 177.300 0.066 0.000 1.200 126 P CA -0.078 62.951 63.100 -0.118 0.000 0.772 126 P CB 0.486 32.068 31.700 -0.197 0.000 0.855 127 D N 1.589 122.056 120.400 0.112 0.000 2.450 127 D HA 0.039 4.679 4.640 -0.000 0.000 0.247 127 D C -0.469 175.960 176.300 0.215 0.000 1.162 127 D CA 0.387 54.471 54.000 0.142 0.000 0.879 127 D CB -0.124 40.718 40.800 0.070 0.000 1.163 127 D HN 0.225 nan 8.370 nan 0.000 0.472 128 Y N -0.319 120.066 120.300 0.142 0.000 2.446 128 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 128 Y C -0.002 176.030 175.900 0.220 0.000 1.055 128 Y CA -1.406 56.802 58.100 0.180 0.000 1.101 128 Y CB 0.670 39.165 38.460 0.058 0.000 1.221 128 Y HN 0.057 nan 8.280 nan 0.000 0.460 129 E N 4.562 125.017 120.200 0.425 0.000 2.052 129 E HA 0.207 4.557 4.350 -0.000 0.000 0.283 129 E C -1.946 174.910 176.600 0.427 0.000 1.071 129 E CA -2.048 54.527 56.400 0.290 0.000 0.851 129 E CB 0.842 30.681 29.700 0.232 0.000 1.066 129 E HN 0.702 nan 8.360 nan 0.000 0.396 130 P HA -0.131 nan 4.420 nan 0.000 0.223 130 P C 0.903 178.348 177.300 0.243 0.000 1.144 130 P CA 1.685 64.932 63.100 0.246 0.000 0.783 130 P CB 0.063 31.805 31.700 0.070 0.000 0.771 131 D N -0.028 120.480 120.400 0.179 0.000 2.289 131 D HA -0.098 4.542 4.640 -0.000 0.000 0.207 131 D C 1.387 177.738 176.300 0.084 0.000 0.966 131 D CA 0.618 54.684 54.000 0.110 0.000 0.868 131 D CB -0.651 40.189 40.800 0.067 0.000 0.943 131 D HN 0.094 nan 8.370 nan 0.000 0.514 132 D N -1.442 119.019 120.400 0.103 0.000 2.348 132 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 132 D C -0.279 175.817 176.300 -0.340 0.000 0.998 132 D CA 0.124 54.042 54.000 -0.136 0.000 0.873 132 D CB 0.120 40.790 40.800 -0.217 0.000 0.925 132 D HN 0.667 nan 8.370 nan 0.000 0.524 133 W N 0.821 122.192 121.300 0.118 0.000 2.781 133 W HA 0.401 5.061 4.660 -0.000 0.000 0.345 133 W C 0.033 176.608 176.519 0.095 0.000 1.085 133 W CA -0.984 56.430 57.345 0.115 0.000 1.198 133 W CB 1.487 31.054 29.460 0.177 0.000 1.423 133 W HN -0.378 nan 8.180 nan 0.000 0.532 134 E N 1.323 121.711 120.200 0.315 0.000 2.176 134 E HA 0.370 4.720 4.350 -0.000 0.000 0.267 134 E C -0.856 175.866 176.600 0.204 0.000 0.893 134 E CA -0.565 55.955 56.400 0.201 0.000 0.761 134 E CB 1.668 31.442 29.700 0.124 0.000 1.133 134 E HN 0.242 nan 8.360 nan 0.000 0.409 135 S N 3.247 119.048 115.700 0.169 0.000 2.481 135 S HA 0.124 4.594 4.470 -0.000 0.000 0.276 135 S C 0.653 175.333 174.600 0.133 0.000 1.247 135 S CA -0.390 57.900 58.200 0.149 0.000 1.053 135 S CB 0.621 63.894 63.200 0.121 0.000 0.925 135 S HN 0.512 nan 8.310 nan 0.000 0.491 136 V N 3.464 123.472 119.914 0.156 0.000 3.528 136 V HA 0.598 4.718 4.120 -0.000 0.000 0.294 136 V C -0.235 176.016 176.094 0.263 0.000 1.404 136 V CA -0.272 62.126 62.300 0.163 0.000 1.065 136 V CB -0.891 31.010 31.823 0.131 0.000 0.904 136 V HN 0.714 nan 8.190 nan 0.000 0.435 137 F N 1.123 121.123 119.950 0.083 0.000 2.669 137 F HA 0.698 5.225 4.527 -0.000 0.000 0.315 137 F C -0.931 174.936 175.800 0.111 0.000 1.109 137 F CA 0.112 58.175 58.000 0.105 0.000 1.028 137 F CB 1.597 40.685 39.000 0.147 0.000 1.287 137 F HN 0.145 nan 8.300 nan 0.000 0.452 138 S N 4.158 119.456 115.700 -0.670 0.000 2.537 138 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 138 S C -1.651 172.539 174.600 -0.683 0.000 1.142 138 S CA -0.667 57.245 58.200 -0.480 0.000 0.870 138 S CB 2.172 65.268 63.200 -0.174 0.000 1.112 138 S HN 0.899 nan 8.310 nan 0.000 0.466 139 E N 1.694 121.649 120.200 -0.408 0.000 2.313 139 E HA 0.416 4.766 4.350 -0.000 0.000 0.280 139 E C -1.939 174.476 176.600 -0.309 0.000 0.898 139 E CA -0.581 55.624 56.400 -0.326 0.000 0.803 139 E CB 1.238 30.853 29.700 -0.141 0.000 1.286 139 E HN 0.605 nan 8.360 nan 0.000 0.401 140 F N 4.577 124.231 119.950 -0.494 0.000 2.397 140 F HA 0.490 5.017 4.527 -0.000 0.000 0.331 140 F C -0.677 174.620 175.800 -0.839 0.000 1.090 140 F CA -0.024 57.654 58.000 -0.537 0.000 1.065 140 F CB 0.829 39.611 39.000 -0.363 0.000 1.184 140 F HN 0.460 nan 8.300 nan 0.000 0.499 141 H N 3.378 121.395 119.070 -1.755 0.000 2.894 141 H HA 0.234 4.790 4.556 -0.000 0.000 0.367 141 H C -1.084 173.316 175.328 -1.546 0.000 1.144 141 H CA -0.884 54.322 56.048 -1.402 0.000 1.180 141 H CB 1.905 30.801 29.762 -1.444 0.000 1.758 141 H HN 0.535 nan 8.280 nan 0.000 0.541 142 D N 0.623 120.636 120.400 -0.644 0.000 2.383 142 D HA 0.340 4.980 4.640 -0.000 0.000 0.248 142 D C 0.430 176.599 176.300 -0.219 0.000 1.170 142 D CA -0.378 53.418 54.000 -0.340 0.000 0.977 142 D CB 1.206 41.954 40.800 -0.086 0.000 1.120 142 D HN 0.622 nan 8.370 nan 0.000 0.481 143 A N 0.903 123.670 122.820 -0.089 0.000 2.448 143 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 143 A C 0.065 177.649 177.584 0.000 0.000 1.080 143 A CA 0.040 52.079 52.037 0.002 0.000 0.779 143 A CB 0.172 19.166 19.000 -0.011 0.000 1.026 143 A HN 0.657 nan 8.150 nan 0.000 0.499 144 D N -1.489 118.926 120.400 0.024 0.000 2.895 144 D HA 0.503 5.143 4.640 -0.000 0.000 0.320 144 D C 0.608 176.919 176.300 0.019 0.000 1.249 144 D CA 0.069 54.080 54.000 0.018 0.000 0.997 144 D CB 0.510 41.325 40.800 0.024 0.000 1.430 144 D HN 0.522 nan 8.370 nan 0.000 0.558 145 A N -0.943 121.887 122.820 0.017 0.000 2.076 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 145 A C 1.690 179.284 177.584 0.018 0.000 1.160 145 A CA 1.743 53.789 52.037 0.015 0.000 0.653 145 A CB -0.670 18.339 19.000 0.014 0.000 0.801 145 A HN 0.513 nan 8.150 nan 0.000 0.455 146 Q N -1.264 118.550 119.800 0.023 0.000 2.316 146 Q HA 0.149 4.489 4.340 -0.000 0.000 0.235 146 Q C -0.577 175.438 176.000 0.025 0.000 0.863 146 Q CA -0.124 55.692 55.803 0.022 0.000 0.939 146 Q CB 0.505 29.253 28.738 0.018 0.000 1.108 146 Q HN 0.525 nan 8.270 nan 0.000 0.522 147 N N 0.516 119.238 118.700 0.036 0.000 2.399 147 N HA 0.079 4.819 4.740 -0.000 0.000 0.280 147 N C 0.198 175.749 175.510 0.069 0.000 1.008 147 N CA 0.071 53.147 53.050 0.044 0.000 0.894 147 N CB 1.971 40.506 38.487 0.079 0.000 1.273 147 N HN 0.038 nan 8.380 nan 0.000 0.486 148 S N 0.886 116.649 115.700 0.104 0.000 2.481 148 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 148 S C 0.280 174.829 174.600 -0.086 0.000 0.996 148 S CA 0.868 59.104 58.200 0.060 0.000 0.942 148 S CB -0.085 63.218 63.200 0.172 0.000 0.768 148 S HN 0.617 nan 8.310 nan 0.000 0.520 149 H N 0.618 119.722 119.070 0.057 0.000 2.985 149 H HA 0.625 5.181 4.556 -0.000 0.000 0.360 149 H C -0.415 174.955 175.328 0.070 0.000 1.221 149 H CA -0.313 55.771 56.048 0.059 0.000 1.121 149 H CB 1.671 31.464 29.762 0.052 0.000 1.854 149 H HN 0.246 nan 8.280 nan 0.000 0.551 150 S N 0.722 116.497 115.700 0.125 0.000 2.617 150 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 150 S C -0.913 173.634 174.600 -0.088 0.000 1.292 150 S CA -0.458 57.660 58.200 -0.136 0.000 1.010 150 S CB 0.437 63.557 63.200 -0.133 0.000 0.944 150 S HN 0.630 nan 8.310 nan 0.000 0.536 151 Y N -1.975 118.046 120.300 -0.466 0.000 2.670 151 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 151 Y C -0.850 174.725 175.900 -0.541 0.000 1.185 151 Y CA -1.682 56.164 58.100 -0.424 0.000 1.053 151 Y CB 0.691 38.841 38.460 -0.517 0.000 1.298 151 Y HN 0.916 nan 8.280 nan 0.000 0.459 152 C N 2.466 121.625 119.300 -0.235 0.000 2.551 152 C HA 0.771 5.231 4.460 -0.000 0.000 0.332 152 C C -1.433 173.438 174.990 -0.198 0.000 1.139 152 C CA -0.797 58.076 59.018 -0.241 0.000 1.328 152 C CB -0.521 27.263 27.740 0.072 0.000 1.903 152 C HN 0.627 nan 8.230 nan 0.000 0.459 153 F N 3.696 123.559 119.950 -0.144 0.000 2.384 153 F HA 0.631 5.158 4.527 -0.000 0.000 0.338 153 F C 0.503 176.247 175.800 -0.093 0.000 1.103 153 F CA -0.026 57.731 58.000 -0.404 0.000 1.157 153 F CB 0.863 39.352 39.000 -0.851 0.000 1.167 153 F HN 0.656 nan 8.300 nan 0.000 0.529 154 E N 2.867 123.212 120.200 0.241 0.000 2.343 154 E HA 0.618 4.968 4.350 -0.000 0.000 0.278 154 E C -1.763 175.030 176.600 0.322 0.000 0.910 154 E CA -0.553 56.022 56.400 0.291 0.000 0.757 154 E CB 1.955 31.820 29.700 0.274 0.000 1.218 154 E HN 0.571 nan 8.360 nan 0.000 0.435 155 I N 4.340 125.104 120.570 0.322 0.000 2.465 155 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 155 I C -1.090 175.071 176.117 0.073 0.000 1.014 155 I CA -0.809 60.551 61.300 0.100 0.000 1.093 155 I CB 1.414 39.443 38.000 0.048 0.000 1.267 155 I HN 0.385 nan 8.210 nan 0.000 0.431 156 L N 6.018 127.239 121.223 -0.003 0.000 2.354 156 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 156 L C -0.480 176.532 176.870 0.236 0.000 1.005 156 L CA -0.431 54.491 54.840 0.136 0.000 0.819 156 L CB 1.814 43.934 42.059 0.100 0.000 1.311 156 L HN 0.478 nan 8.230 nan 0.000 0.423 157 E N 1.380 121.771 120.200 0.318 0.000 2.199 157 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 157 E C -0.941 175.798 176.600 0.232 0.000 0.899 157 E CA -1.037 55.526 56.400 0.271 0.000 0.772 157 E CB 2.394 32.165 29.700 0.118 0.000 1.155 157 E HN 0.346 nan 8.360 nan 0.000 0.408 158 R N 2.650 123.127 120.500 -0.039 0.000 2.489 158 R HA 0.114 4.454 4.340 -0.000 0.000 0.287 158 R C 0.198 176.318 176.300 -0.300 0.000 1.053 158 R CA 0.113 55.821 56.100 -0.653 0.000 1.036 158 R CB 0.504 30.354 30.300 -0.749 0.000 0.966 158 R HN 0.459 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.320 120.500 -0.301 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.015 56.100 -0.142 0.000 0.921 159 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535