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 1ra2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 I N 1.852 122.489 120.570 0.112 0.000 2.377 2 I HA 0.622 4.792 4.170 0.000 0.000 0.293 2 I C -0.490 175.724 176.117 0.161 0.000 0.987 2 I CA -0.544 60.835 61.300 0.130 0.000 1.185 2 I CB 2.180 40.296 38.000 0.193 0.000 1.341 2 I HN 0.740 nan 8.210 nan 0.000 0.455 3 S N 5.898 121.682 115.700 0.140 0.000 2.568 3 S HA 0.694 5.164 4.470 0.000 0.000 0.293 3 S C -0.890 173.817 174.600 0.179 0.000 1.089 3 S CA -0.598 57.726 58.200 0.207 0.000 0.945 3 S CB 2.127 65.505 63.200 0.298 0.000 1.077 3 S HN 0.206 nan 8.310 nan 0.000 0.485 4 L N 2.120 123.481 121.223 0.231 0.000 2.334 4 L HA 0.654 4.994 4.340 0.000 0.000 0.276 4 L C -0.511 176.500 176.870 0.236 0.000 1.014 4 L CA -0.356 54.637 54.840 0.255 0.000 0.815 4 L CB 1.341 43.571 42.059 0.284 0.000 1.268 4 L HN 0.686 nan 8.230 nan 0.000 0.428 5 I N 2.218 122.934 120.570 0.243 0.000 2.498 5 I HA 0.866 5.036 4.170 0.000 0.000 0.290 5 I C -1.004 175.259 176.117 0.243 0.000 1.032 5 I CA -0.148 61.267 61.300 0.192 0.000 1.073 5 I CB 1.516 39.541 38.000 0.041 0.000 1.251 5 I HN 0.716 nan 8.210 nan 0.000 0.426 6 A N 5.305 128.179 122.820 0.091 0.000 2.612 6 A HA 0.897 5.217 4.320 0.000 0.000 0.293 6 A C -1.704 175.858 177.584 -0.035 0.000 1.075 6 A CA -0.416 51.642 52.037 0.034 0.000 0.680 6 A CB 1.534 20.325 19.000 -0.349 0.000 1.279 6 A HN 0.993 nan 8.150 nan 0.000 0.411 7 A N 1.278 124.110 122.820 0.021 0.000 2.304 7 A HA 0.737 5.057 4.320 0.000 0.000 0.314 7 A C -0.850 176.705 177.584 -0.047 0.000 1.187 7 A CA -0.335 51.679 52.037 -0.039 0.000 0.810 7 A CB 0.297 19.303 19.000 0.011 0.000 1.183 7 A HN 0.869 nan 8.150 nan 0.000 0.487 8 L N 2.037 123.169 121.223 -0.151 0.000 2.381 8 L HA 0.775 5.115 4.340 0.000 0.000 0.268 8 L C 0.545 177.394 176.870 -0.035 0.000 0.997 8 L CA -0.721 54.090 54.840 -0.049 0.000 0.818 8 L CB 1.881 43.892 42.059 -0.081 0.000 1.310 8 L HN 0.794 nan 8.230 nan 0.000 0.416 9 A N 1.920 124.787 122.820 0.078 0.000 2.517 9 A HA 0.711 5.031 4.320 0.000 0.000 0.280 9 A C 0.062 177.708 177.584 0.104 0.000 1.353 9 A CA -0.384 51.693 52.037 0.066 0.000 0.907 9 A CB 0.838 19.954 19.000 0.193 0.000 1.495 9 A HN 0.595 nan 8.150 nan 0.000 0.506 10 V N -2.015 117.958 119.914 0.099 0.000 2.963 10 V HA 0.345 4.465 4.120 0.000 0.000 0.306 10 V C 0.014 176.188 176.094 0.133 0.000 1.077 10 V CA 0.692 63.054 62.300 0.104 0.000 1.124 10 V CB 0.330 32.201 31.823 0.080 0.000 0.987 10 V HN 0.927 nan 8.190 nan 0.000 0.487 11 D N 1.607 122.087 120.400 0.134 0.000 3.077 11 D HA -0.217 4.423 4.640 0.000 0.000 0.212 11 D C 0.901 177.363 176.300 0.270 0.000 1.125 11 D CA 1.183 55.286 54.000 0.172 0.000 0.970 11 D CB -1.014 39.892 40.800 0.177 0.000 1.110 11 D HN 1.046 nan 8.370 nan 0.000 0.419 12 R N -2.525 118.120 120.500 0.241 0.000 3.951 12 R HA -0.211 4.129 4.340 0.000 0.000 0.352 12 R C 0.021 176.489 176.300 0.280 0.000 1.178 12 R CA 0.882 57.157 56.100 0.292 0.000 0.949 12 R CB -2.176 28.343 30.300 0.365 0.000 1.452 12 R HN 0.217 nan 8.270 nan 0.000 0.540 13 V N 2.434 122.461 119.914 0.189 0.000 2.529 13 V HA -0.012 4.108 4.120 0.000 0.000 0.292 13 V C 1.816 177.971 176.094 0.102 0.000 1.028 13 V CA 1.305 63.606 62.300 0.003 0.000 1.074 13 V CB 0.686 32.512 31.823 0.004 0.000 0.958 13 V HN 0.357 nan 8.190 nan 0.000 0.481 14 I N 1.682 122.296 120.570 0.074 0.000 4.403 14 I HA 0.693 4.863 4.170 0.000 0.000 0.331 14 I C 0.724 176.902 176.117 0.101 0.000 1.327 14 I CA 0.159 61.563 61.300 0.174 0.000 1.175 14 I CB 0.752 38.922 38.000 0.283 0.000 1.165 14 I HN 0.616 nan 8.210 nan 0.000 0.413 15 G N 1.878 110.679 108.800 0.001 0.000 2.623 15 G HA2 0.749 4.709 3.960 0.000 0.000 0.290 15 G HA3 0.749 4.709 3.960 0.000 0.000 0.290 15 G C -1.221 173.630 174.900 -0.082 0.000 1.437 15 G CA -0.807 44.271 45.100 -0.036 0.000 0.798 15 G HN 0.184 nan 8.290 nan 0.000 0.488 16 M N -0.953 118.591 119.600 -0.093 0.000 3.008 16 M HA 0.537 5.017 4.480 0.000 0.000 0.271 16 M C 0.633 176.881 176.300 -0.086 0.000 1.265 16 M CA -0.872 54.374 55.300 -0.089 0.000 0.817 16 M CB 2.205 34.743 32.600 -0.104 0.000 1.638 16 M HN 0.577 nan 8.290 nan 0.000 0.479 17 E N 0.864 121.020 120.200 -0.075 0.000 2.110 17 E HA -0.051 4.299 4.350 0.000 0.000 0.193 17 E C -0.152 176.396 176.600 -0.086 0.000 0.988 17 E CA 1.405 57.760 56.400 -0.076 0.000 0.804 17 E CB 0.212 29.877 29.700 -0.060 0.000 0.745 17 E HN 0.679 nan 8.360 nan 0.000 0.458 18 N N -0.572 118.072 118.700 -0.093 0.000 2.502 18 N HA 0.408 5.148 4.740 0.000 0.000 0.280 18 N C -0.931 174.496 175.510 -0.138 0.000 1.223 18 N CA -0.398 52.591 53.050 -0.102 0.000 0.966 18 N CB 1.157 39.590 38.487 -0.090 0.000 1.203 18 N HN 0.117 nan 8.380 nan 0.000 0.565 19 A N 0.878 123.614 122.820 -0.141 0.000 2.520 19 A HA 0.082 4.402 4.320 0.000 0.000 0.235 19 A C 0.204 177.624 177.584 -0.274 0.000 1.065 19 A CA 0.058 51.983 52.037 -0.186 0.000 0.764 19 A CB -0.076 18.834 19.000 -0.150 0.000 1.002 19 A HN 0.494 nan 8.150 nan 0.000 0.502 20 M N 3.022 122.364 119.600 -0.431 0.000 2.245 20 M HA 0.157 4.637 4.480 0.000 0.000 0.344 20 M C -1.722 174.207 176.300 -0.617 0.000 1.170 20 M CA -2.081 52.779 55.300 -0.734 0.000 1.135 20 M CB -0.043 31.695 32.600 -1.438 0.000 1.574 20 M HN 0.427 nan 8.290 nan 0.000 0.452 21 P HA 0.174 nan 4.420 nan 0.000 0.218 21 P C -1.482 175.841 177.300 0.039 0.000 1.793 21 P CA 0.079 63.085 63.100 -0.157 0.000 0.941 21 P CB -0.795 30.874 31.700 -0.053 0.000 1.919 22 W N -0.590 120.732 121.300 0.037 0.000 3.146 22 W HA 0.534 5.194 4.660 -0.001 0.000 0.319 22 W C -2.197 174.347 176.519 0.041 0.000 1.258 22 W CA -1.526 55.870 57.345 0.084 0.000 1.189 22 W CB 0.065 29.509 29.460 -0.027 0.000 1.412 22 W HN -0.122 nan 8.180 nan 0.000 0.567 23 N N 1.827 120.781 118.700 0.423 0.000 2.540 23 N HA 0.571 5.311 4.740 0.000 0.000 0.275 23 N C -1.569 174.030 175.510 0.149 0.000 1.053 23 N CA -0.476 52.715 53.050 0.234 0.000 0.876 23 N CB 0.976 39.540 38.487 0.129 0.000 1.284 23 N HN 0.554 nan 8.380 nan 0.000 0.518 24 L N 5.050 126.329 121.223 0.093 0.000 2.556 24 L HA 0.417 4.757 4.340 0.000 0.000 0.243 24 L C -1.641 175.173 176.870 -0.094 0.000 1.331 24 L CA -1.438 53.339 54.840 -0.106 0.000 0.927 24 L CB 1.271 43.135 42.059 -0.325 0.000 1.219 24 L HN 0.409 nan 8.230 nan 0.000 0.490 25 P HA -0.200 nan 4.420 nan 0.000 0.218 25 P C 1.473 178.764 177.300 -0.016 0.000 1.148 25 P CA 1.245 64.337 63.100 -0.012 0.000 0.822 25 P CB 0.424 32.127 31.700 0.005 0.000 0.784 26 A N -0.001 122.773 122.820 -0.077 0.000 1.968 26 A HA -0.191 4.130 4.320 0.000 0.000 0.217 26 A C 2.166 179.790 177.584 0.068 0.000 1.169 26 A CA 1.926 53.955 52.037 -0.014 0.000 0.638 26 A CB -1.449 17.518 19.000 -0.055 0.000 0.812 26 A HN 0.175 nan 8.150 nan 0.000 0.446 27 D N -0.116 120.226 120.400 -0.098 0.000 2.144 27 D HA -0.091 4.549 4.640 0.000 0.000 0.200 27 D C 1.766 178.192 176.300 0.211 0.000 0.978 27 D CA 0.981 55.044 54.000 0.105 0.000 0.833 27 D CB -0.214 40.514 40.800 -0.120 0.000 0.961 27 D HN 0.398 nan 8.370 nan 0.000 0.470 28 L N -0.016 121.271 121.223 0.106 0.000 2.131 28 L HA -0.079 4.261 4.340 0.000 0.000 0.210 28 L C 2.507 179.482 176.870 0.174 0.000 1.092 28 L CA 1.053 55.970 54.840 0.128 0.000 0.759 28 L CB -0.439 41.650 42.059 0.049 0.000 0.903 28 L HN 0.108 nan 8.230 nan 0.000 0.435 29 A N -0.460 122.442 122.820 0.136 0.000 1.968 29 A HA -0.239 4.082 4.320 0.000 0.000 0.217 29 A C 2.138 179.783 177.584 0.101 0.000 1.169 29 A CA 0.999 53.099 52.037 0.104 0.000 0.638 29 A CB -0.808 18.242 19.000 0.083 0.000 0.812 29 A HN 0.707 nan 8.150 nan 0.000 0.446 30 W N -0.155 121.087 121.300 -0.096 0.000 2.381 30 W HA -0.221 4.441 4.660 0.003 0.000 0.301 30 W C 1.759 178.172 176.519 -0.176 0.000 1.205 30 W CA 1.640 58.822 57.345 -0.273 0.000 1.285 30 W CB -0.583 28.496 29.460 -0.635 0.000 1.133 30 W HN 0.397 nan 8.180 nan 0.000 0.521 31 F N 2.415 122.300 119.950 -0.109 0.000 2.102 31 F HA -0.186 4.341 4.527 0.001 0.000 0.298 31 F C 2.656 178.294 175.800 -0.269 0.000 1.105 31 F CA 2.903 60.773 58.000 -0.217 0.000 1.239 31 F CB -0.741 38.238 39.000 -0.036 0.000 0.991 31 F HN -0.226 nan 8.300 nan 0.000 0.474 32 K N 0.306 120.661 120.400 -0.075 0.000 2.057 32 K HA -0.237 4.083 4.320 0.000 0.000 0.207 32 K C 2.461 178.879 176.600 -0.304 0.000 1.049 32 K CA 1.449 57.634 56.287 -0.171 0.000 0.931 32 K CB -0.284 32.225 32.500 0.015 0.000 0.714 32 K HN 0.245 nan 8.250 nan 0.000 0.440 33 R N 0.645 120.971 120.500 -0.291 0.000 2.083 33 R HA -0.082 4.258 4.340 0.000 0.000 0.237 33 R C 1.795 177.826 176.300 -0.449 0.000 1.137 33 R CA 1.849 57.759 56.100 -0.316 0.000 0.951 33 R CB -0.089 30.041 30.300 -0.282 0.000 0.851 33 R HN 0.258 nan 8.270 nan 0.000 0.434 34 N N -0.765 117.523 118.700 -0.686 0.000 2.494 34 N HA -0.082 4.658 4.740 0.000 0.000 0.182 34 N C 1.125 176.185 175.510 -0.749 0.000 1.076 34 N CA 1.620 54.172 53.050 -0.831 0.000 0.908 34 N CB 0.410 38.131 38.487 -1.277 0.000 0.967 34 N HN 0.483 nan 8.380 nan 0.000 0.449 35 T N -2.782 111.346 114.554 -0.709 0.000 2.971 35 T HA 0.178 4.528 4.350 0.000 0.000 0.252 35 T C 0.709 175.167 174.700 -0.402 0.000 1.022 35 T CA -0.404 61.325 62.100 -0.618 0.000 0.980 35 T CB 0.068 68.410 68.868 -0.878 0.000 1.044 35 T HN -0.157 nan 8.240 nan 0.000 0.501 36 L N 3.360 124.384 121.223 -0.331 0.000 2.543 36 L HA 0.165 4.505 4.340 0.000 0.000 0.285 36 L C 0.250 177.012 176.870 -0.180 0.000 1.236 36 L CA 1.097 55.808 54.840 -0.215 0.000 0.871 36 L CB -0.509 41.445 42.059 -0.175 0.000 1.121 36 L HN 0.377 nan 8.230 nan 0.000 0.501 37 D N 1.676 121.995 120.400 -0.134 0.000 2.945 37 D HA -0.215 4.425 4.640 0.000 0.000 0.225 37 D C -0.178 176.053 176.300 -0.115 0.000 1.158 37 D CA 0.957 54.892 54.000 -0.108 0.000 0.805 37 D CB -0.727 40.018 40.800 -0.091 0.000 1.098 37 D HN 0.607 nan 8.370 nan 0.000 0.426 38 K N -0.339 119.977 120.400 -0.140 0.000 2.444 38 K HA 0.599 4.919 4.320 0.000 0.000 0.252 38 K C -2.773 173.750 176.600 -0.128 0.000 0.993 38 K CA -1.705 54.500 56.287 -0.135 0.000 0.847 38 K CB 2.418 34.815 32.500 -0.172 0.000 1.340 38 K HN -0.226 nan 8.250 nan 0.000 0.446 39 P HA 0.154 nan 4.420 nan 0.000 0.282 39 P C -1.123 176.099 177.300 -0.129 0.000 1.249 39 P CA -0.678 62.358 63.100 -0.107 0.000 0.806 39 P CB 0.947 32.594 31.700 -0.088 0.000 0.984 40 V N 0.414 120.253 119.914 -0.126 0.000 2.588 40 V HA 0.599 4.719 4.120 0.000 0.000 0.304 40 V C -0.424 175.586 176.094 -0.140 0.000 1.042 40 V CA -0.818 61.404 62.300 -0.129 0.000 0.877 40 V CB 1.647 33.419 31.823 -0.085 0.000 0.996 40 V HN 0.299 nan 8.190 nan 0.000 0.425 41 I N 6.386 126.848 120.570 -0.180 0.000 2.354 41 I HA 0.686 4.856 4.170 0.000 0.000 0.292 41 I C 0.081 176.077 176.117 -0.203 0.000 0.989 41 I CA -0.422 60.745 61.300 -0.222 0.000 1.188 41 I CB 1.687 39.480 38.000 -0.345 0.000 1.342 41 I HN 0.891 nan 8.210 nan 0.000 0.457 42 M N 4.344 123.846 119.600 -0.163 0.000 2.575 42 M HA 0.755 5.235 4.480 0.000 0.000 0.284 42 M C -0.523 175.715 176.300 -0.103 0.000 1.253 42 M CA -0.710 54.516 55.300 -0.123 0.000 0.861 42 M CB 1.953 34.526 32.600 -0.044 0.000 1.733 42 M HN 0.463 nan 8.290 nan 0.000 0.462 43 G N 0.642 109.397 108.800 -0.075 0.000 2.537 43 G HA2 0.295 4.255 3.960 0.000 0.000 0.273 43 G HA3 0.295 4.255 3.960 0.000 0.000 0.273 43 G C 0.284 175.188 174.900 0.006 0.000 1.189 43 G CA -0.608 44.460 45.100 -0.054 0.000 0.881 43 G HN 0.917 nan 8.290 nan 0.000 0.535 44 R N -0.669 119.834 120.500 0.004 0.000 2.105 44 R HA -0.135 4.206 4.340 0.000 0.000 0.239 44 R C 2.076 178.537 176.300 0.268 0.000 1.135 44 R CA 1.453 57.649 56.100 0.159 0.000 0.967 44 R CB -0.435 29.962 30.300 0.162 0.000 0.861 44 R HN 0.715 nan 8.270 nan 0.000 0.442 45 H N -0.407 118.741 119.070 0.130 0.000 2.353 45 H HA -0.052 4.505 4.556 0.002 0.000 0.300 45 H C 2.027 177.395 175.328 0.066 0.000 1.090 45 H CA 1.938 58.039 56.048 0.089 0.000 1.327 45 H CB -0.669 29.123 29.762 0.051 0.000 1.383 45 H HN 0.172 nan 8.280 nan 0.000 0.508 46 T N 1.368 116.031 114.554 0.181 0.000 2.746 46 T HA -0.171 4.179 4.350 0.000 0.000 0.267 46 T C 1.872 176.637 174.700 0.108 0.000 1.039 46 T CA 1.106 63.263 62.100 0.094 0.000 1.142 46 T CB -0.347 68.542 68.868 0.035 0.000 0.866 46 T HN 0.591 nan 8.240 nan 0.000 0.444 47 W N 2.141 123.426 121.300 -0.026 0.000 2.338 47 W HA -0.160 4.504 4.660 0.007 0.000 0.304 47 W C 1.709 178.231 176.519 0.004 0.000 1.212 47 W CA 1.280 58.599 57.345 -0.042 0.000 1.264 47 W CB -0.193 29.214 29.460 -0.088 0.000 1.142 47 W HN 0.390 nan 8.180 nan 0.000 0.512 48 E N 0.384 120.539 120.200 -0.076 0.000 2.077 48 E HA -0.215 4.135 4.350 0.000 0.000 0.193 48 E C 2.434 178.901 176.600 -0.221 0.000 0.989 48 E CA 2.163 58.433 56.400 -0.217 0.000 0.800 48 E CB -0.319 29.394 29.700 0.021 0.000 0.746 48 E HN 0.262 nan 8.360 nan 0.000 0.452 49 S N 0.482 116.109 115.700 -0.122 0.000 2.428 49 S HA -0.071 4.399 4.470 0.000 0.000 0.230 49 S C 1.989 176.486 174.600 -0.172 0.000 1.014 49 S CA 0.502 58.626 58.200 -0.126 0.000 0.957 49 S CB -0.308 62.843 63.200 -0.083 0.000 0.784 49 S HN 0.168 nan 8.310 nan 0.000 0.499 50 I N 1.435 121.879 120.570 -0.211 0.000 2.286 50 I HA 0.100 4.270 4.170 0.000 0.000 0.245 50 I C 2.490 178.425 176.117 -0.304 0.000 1.104 50 I CA 1.034 62.202 61.300 -0.220 0.000 1.397 50 I CB -0.852 37.050 38.000 -0.162 0.000 1.072 50 I HN 0.580 nan 8.210 nan 0.000 0.417 51 G N 1.402 109.899 108.800 -0.505 0.000 2.268 51 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 51 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 51 G C 0.452 175.038 174.900 -0.524 0.000 1.010 51 G CA 0.366 45.174 45.100 -0.487 0.000 0.618 51 G HN 0.530 nan 8.290 nan 0.000 0.516 52 R N -0.937 119.274 120.500 -0.482 0.000 2.733 52 R HA 0.631 4.971 4.340 0.000 0.000 0.272 52 R C -3.435 172.841 176.300 -0.041 0.000 1.029 52 R CA -1.852 54.107 56.100 -0.235 0.000 0.888 52 R CB 0.314 30.563 30.300 -0.084 0.000 1.251 52 R HN 0.073 nan 8.270 nan 0.000 0.464 53 P HA 0.101 nan 4.420 nan 0.000 0.271 53 P C -0.539 176.844 177.300 0.139 0.000 1.216 53 P CA -0.198 63.079 63.100 0.294 0.000 0.771 53 P CB 0.457 32.288 31.700 0.219 0.000 0.864 54 L N 5.735 127.038 121.223 0.134 0.000 2.410 54 L HA 0.221 4.561 4.340 0.000 0.000 0.273 54 L C -1.717 175.184 176.870 0.052 0.000 1.144 54 L CA -1.750 53.143 54.840 0.088 0.000 0.863 54 L CB 0.157 42.283 42.059 0.111 0.000 1.140 54 L HN 0.235 nan 8.230 nan 0.000 0.463 55 P HA 0.096 nan 4.420 nan 0.000 0.274 55 P C 0.607 177.902 177.300 -0.009 0.000 1.231 55 P CA 0.073 63.182 63.100 0.014 0.000 0.790 55 P CB 0.976 32.682 31.700 0.011 0.000 0.951 56 G N 1.167 109.956 108.800 -0.018 0.000 2.179 56 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 56 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 56 G C 0.098 174.965 174.900 -0.056 0.000 1.010 56 G CA 0.097 45.175 45.100 -0.037 0.000 0.736 56 G HN 0.668 nan 8.290 nan 0.000 0.513 57 R N -0.987 119.484 120.500 -0.048 0.000 2.740 57 R HA 0.542 4.883 4.340 0.000 0.000 0.273 57 R C -0.276 175.989 176.300 -0.058 0.000 0.998 57 R CA -0.962 55.097 56.100 -0.067 0.000 0.900 57 R CB 1.487 31.743 30.300 -0.075 0.000 1.223 57 R HN 0.125 nan 8.270 nan 0.000 0.466 58 K N 1.988 122.345 120.400 -0.072 0.000 2.276 58 K HA 0.206 4.526 4.320 0.000 0.000 0.285 58 K C -0.831 175.713 176.600 -0.094 0.000 1.062 58 K CA -0.190 56.053 56.287 -0.074 0.000 0.918 58 K CB 0.543 33.000 32.500 -0.071 0.000 1.055 58 K HN 0.514 nan 8.250 nan 0.000 0.477 59 N N 5.380 124.015 118.700 -0.109 0.000 2.422 59 N HA 0.252 4.992 4.740 0.000 0.000 0.266 59 N C -0.832 174.522 175.510 -0.260 0.000 1.007 59 N CA -0.343 52.616 53.050 -0.152 0.000 0.941 59 N CB 1.170 39.580 38.487 -0.127 0.000 1.115 59 N HN 0.402 nan 8.380 nan 0.000 0.492 60 I N 3.406 123.819 120.570 -0.260 0.000 2.410 60 I HA 0.347 4.517 4.170 0.000 0.000 0.286 60 I C -0.693 175.206 176.117 -0.363 0.000 1.009 60 I CA -0.670 60.453 61.300 -0.295 0.000 1.111 60 I CB 1.386 39.280 38.000 -0.177 0.000 1.262 60 I HN 0.280 nan 8.210 nan 0.000 0.443 61 I N 6.960 127.184 120.570 -0.576 0.000 2.377 61 I HA 0.364 4.534 4.170 0.000 0.000 0.293 61 I C -0.254 175.685 176.117 -0.297 0.000 0.987 61 I CA -0.275 60.665 61.300 -0.599 0.000 1.185 61 I CB 1.389 38.593 38.000 -1.327 0.000 1.341 61 I HN 0.355 nan 8.210 nan 0.000 0.455 62 L N 5.041 126.179 121.223 -0.142 0.000 2.292 62 L HA 0.656 4.996 4.340 0.000 0.000 0.284 62 L C 0.126 177.021 176.870 0.041 0.000 1.065 62 L CA -0.011 54.820 54.840 -0.015 0.000 0.806 62 L CB 1.333 43.403 42.059 0.020 0.000 1.175 62 L HN 0.715 nan 8.230 nan 0.000 0.431 63 S N 0.104 115.867 115.700 0.105 0.000 2.542 63 S HA 0.176 4.646 4.470 0.000 0.000 0.276 63 S C 0.446 175.095 174.600 0.082 0.000 1.148 63 S CA -0.125 58.150 58.200 0.126 0.000 0.886 63 S CB 1.576 64.932 63.200 0.260 0.000 1.109 63 S HN 0.666 nan 8.310 nan 0.000 0.458 64 S N 2.618 118.345 115.700 0.045 0.000 2.489 64 S HA 0.137 4.607 4.470 0.000 0.000 0.228 64 S C 0.532 175.141 174.600 0.014 0.000 0.995 64 S CA 0.190 58.406 58.200 0.026 0.000 0.934 64 S CB -0.179 63.030 63.200 0.016 0.000 0.771 64 S HN 0.657 nan 8.310 nan 0.000 0.522 65 Q N 1.565 121.371 119.800 0.011 0.000 2.204 65 Q HA 0.559 4.899 4.340 0.000 0.000 0.254 65 Q C -2.841 173.102 176.000 -0.096 0.000 0.981 65 Q CA -2.567 53.215 55.803 -0.035 0.000 0.897 65 Q CB -0.094 28.622 28.738 -0.037 0.000 1.273 65 Q HN 0.128 nan 8.270 nan 0.000 0.464 66 P HA 0.057 nan 4.420 nan 0.000 0.268 66 P C -0.120 176.870 177.300 -0.517 0.000 1.205 66 P CA 0.122 63.075 63.100 -0.245 0.000 0.771 66 P CB 0.307 31.892 31.700 -0.192 0.000 0.858 67 G N 1.109 109.405 108.800 -0.841 0.000 2.491 67 G HA2 0.308 4.268 3.960 0.000 0.000 0.242 67 G HA3 0.308 4.268 3.960 0.000 0.000 0.242 67 G C 0.612 174.805 174.900 -1.180 0.000 1.266 67 G CA -0.242 43.658 45.100 -2.000 0.000 0.844 67 G HN 0.531 nan 8.290 nan 0.000 0.571 68 T N -1.857 112.037 114.554 -1.101 0.000 3.174 68 T HA 0.271 4.621 4.350 0.000 0.000 0.269 68 T C -0.086 174.611 174.700 -0.005 0.000 1.017 68 T CA -0.263 61.635 62.100 -0.338 0.000 0.899 68 T CB 0.429 69.213 68.868 -0.139 0.000 1.077 68 T HN 0.424 nan 8.240 nan 0.000 0.552 69 D N 0.567 121.041 120.400 0.124 0.000 2.452 69 D HA 0.197 4.838 4.640 0.000 0.000 0.226 69 D C -0.638 175.877 176.300 0.359 0.000 1.366 69 D CA -0.300 53.902 54.000 0.337 0.000 0.986 69 D CB 1.681 42.808 40.800 0.545 0.000 1.420 69 D HN -0.173 nan 8.370 nan 0.000 0.583 70 D N 1.883 122.392 120.400 0.182 0.000 2.371 70 D HA 0.001 4.641 4.640 0.000 0.000 0.221 70 D C 1.645 178.016 176.300 0.119 0.000 0.986 70 D CA 0.388 54.471 54.000 0.139 0.000 0.899 70 D CB 0.302 41.145 40.800 0.070 0.000 0.902 70 D HN 0.390 nan 8.370 nan 0.000 0.530 71 R N 0.072 120.650 120.500 0.130 0.000 2.276 71 R HA 0.036 4.376 4.340 0.000 0.000 0.203 71 R C 0.889 177.199 176.300 0.016 0.000 1.017 71 R CA 0.290 56.440 56.100 0.083 0.000 1.010 71 R CB 0.319 30.692 30.300 0.122 0.000 0.900 71 R HN 0.142 nan 8.270 nan 0.000 0.469 72 V N -3.501 116.382 119.914 -0.052 0.000 3.126 72 V HA 0.498 4.618 4.120 0.000 0.000 0.314 72 V C -0.218 175.728 176.094 -0.247 0.000 1.138 72 V CA -0.959 61.184 62.300 -0.262 0.000 1.034 72 V CB 2.146 33.593 31.823 -0.625 0.000 1.075 72 V HN -0.212 nan 8.190 nan 0.000 0.442 73 T N 2.069 116.430 114.554 -0.321 0.000 2.799 73 T HA 0.536 4.886 4.350 0.000 0.000 0.286 73 T C -1.153 173.341 174.700 -0.343 0.000 0.973 73 T CA 0.307 62.294 62.100 -0.189 0.000 1.035 73 T CB 0.581 69.368 68.868 -0.136 0.000 0.932 73 T HN 0.691 nan 8.240 nan 0.000 0.469 74 W N 2.998 124.211 121.300 -0.146 0.000 2.573 74 W HA 0.622 5.280 4.660 -0.004 0.000 0.326 74 W C -0.288 176.178 176.519 -0.089 0.000 1.049 74 W CA -0.777 56.482 57.345 -0.144 0.000 1.220 74 W CB 1.099 30.472 29.460 -0.145 0.000 1.373 74 W HN 0.543 nan 8.180 nan 0.000 0.507 75 V N -0.217 119.766 119.914 0.115 0.000 3.040 75 V HA 0.574 4.694 4.120 0.000 0.000 0.312 75 V C -0.025 176.116 176.094 0.079 0.000 1.115 75 V CA -1.522 60.822 62.300 0.075 0.000 0.998 75 V CB 2.436 34.279 31.823 0.032 0.000 1.042 75 V HN 0.654 nan 8.190 nan 0.000 0.433 76 K N 1.212 121.646 120.400 0.056 0.000 2.358 76 K HA 0.419 4.739 4.320 0.000 0.000 0.200 76 K C 0.231 176.850 176.600 0.032 0.000 1.030 76 K CA 0.651 56.965 56.287 0.044 0.000 1.097 76 K CB 0.665 33.184 32.500 0.032 0.000 0.862 76 K HN 1.002 nan 8.250 nan 0.000 0.534 77 S N -2.241 113.479 115.700 0.032 0.000 2.587 77 S HA 0.180 4.650 4.470 0.000 0.000 0.269 77 S C 0.825 175.444 174.600 0.031 0.000 1.154 77 S CA -0.959 57.252 58.200 0.019 0.000 0.824 77 S CB 1.278 64.480 63.200 0.003 0.000 1.118 77 S HN -0.212 nan 8.310 nan 0.000 0.462 78 V N 1.425 121.334 119.914 -0.009 0.000 2.255 78 V HA -0.197 3.923 4.120 0.000 0.000 0.247 78 V C 2.107 178.205 176.094 0.007 0.000 1.051 78 V CA 2.515 64.790 62.300 -0.042 0.000 1.018 78 V CB -0.911 30.739 31.823 -0.289 0.000 0.641 78 V HN 0.929 nan 8.190 nan 0.000 0.445 79 D N -0.434 119.955 120.400 -0.019 0.000 2.144 79 D HA -0.189 4.452 4.640 0.000 0.000 0.199 79 D C 2.130 178.448 176.300 0.030 0.000 0.984 79 D CA 1.255 55.258 54.000 0.005 0.000 0.834 79 D CB -0.161 40.635 40.800 -0.006 0.000 0.955 79 D HN 0.555 nan 8.370 nan 0.000 0.465 80 E N 0.271 120.489 120.200 0.030 0.000 2.208 80 E HA -0.035 4.315 4.350 0.000 0.000 0.193 80 E C 2.041 178.668 176.600 0.045 0.000 0.988 80 E CA 0.552 56.971 56.400 0.032 0.000 0.828 80 E CB 0.107 29.824 29.700 0.028 0.000 0.763 80 E HN 0.184 nan 8.360 nan 0.000 0.478 81 A N 0.737 123.603 122.820 0.076 0.000 1.898 81 A HA -0.148 4.172 4.320 0.000 0.000 0.216 81 A C 2.065 179.700 177.584 0.086 0.000 1.181 81 A CA 0.888 52.977 52.037 0.086 0.000 0.620 81 A CB -0.407 18.700 19.000 0.179 0.000 0.819 81 A HN 0.169 nan 8.150 nan 0.000 0.442 82 I N -0.202 120.443 120.570 0.126 0.000 2.179 82 I HA -0.273 3.897 4.170 0.000 0.000 0.242 82 I C 2.926 179.076 176.117 0.055 0.000 1.088 82 I CA 1.121 62.487 61.300 0.110 0.000 1.357 82 I CB -0.256 37.822 38.000 0.129 0.000 1.051 82 I HN 0.345 nan 8.210 nan 0.000 0.409 83 A N 0.534 123.379 122.820 0.042 0.000 1.969 83 A HA -0.082 4.238 4.320 0.000 0.000 0.218 83 A C 2.444 180.036 177.584 0.013 0.000 1.169 83 A CA 1.542 53.593 52.037 0.023 0.000 0.635 83 A CB -0.693 18.319 19.000 0.019 0.000 0.810 83 A HN 0.431 nan 8.150 nan 0.000 0.445 84 A N -1.361 121.465 122.820 0.010 0.000 2.121 84 A HA -0.070 4.251 4.320 0.000 0.000 0.218 84 A C 2.023 179.597 177.584 -0.017 0.000 1.154 84 A CA 1.376 53.409 52.037 -0.006 0.000 0.679 84 A CB -1.024 17.967 19.000 -0.015 0.000 0.795 84 A HN 0.591 nan 8.150 nan 0.000 0.458 85 C N -1.643 117.651 119.300 -0.010 0.000 2.468 85 C HA 0.420 4.880 4.460 0.000 0.000 0.277 85 C C 1.842 176.823 174.990 -0.015 0.000 1.400 85 C CA 0.284 59.291 59.018 -0.019 0.000 1.770 85 C CB -1.578 26.154 27.740 -0.014 0.000 1.905 85 C HN 1.063 nan 8.230 nan 0.000 0.519 86 G N 0.573 109.370 108.800 -0.006 0.000 2.693 86 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 86 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 86 G C -0.786 174.112 174.900 -0.004 0.000 1.354 86 G CA 0.060 45.157 45.100 -0.006 0.000 0.873 86 G HN 0.301 nan 8.290 nan 0.000 0.562 87 D N 0.896 121.292 120.400 -0.006 0.000 2.494 87 D HA 0.469 5.109 4.640 0.000 0.000 0.217 87 D C 0.610 176.904 176.300 -0.009 0.000 1.153 87 D CA 0.618 54.615 54.000 -0.004 0.000 0.954 87 D CB 0.305 41.103 40.800 -0.004 0.000 1.034 87 D HN 1.161 nan 8.370 nan 0.000 0.518 88 V N 1.491 121.399 119.914 -0.010 0.000 2.914 88 V HA 0.618 4.738 4.120 0.000 0.000 0.314 88 V C -1.760 174.327 176.094 -0.012 0.000 1.084 88 V CA -1.514 60.776 62.300 -0.017 0.000 0.963 88 V CB 1.678 33.484 31.823 -0.028 0.000 1.025 88 V HN 0.019 nan 8.190 nan 0.000 0.432 89 P HA 0.118 nan 4.420 nan 0.000 0.219 89 P C 0.078 177.376 177.300 -0.004 0.000 1.150 89 P CA 1.054 64.148 63.100 -0.009 0.000 0.814 89 P CB 0.323 32.013 31.700 -0.016 0.000 0.787 90 E N -0.758 119.431 120.200 -0.018 0.000 2.321 90 E HA 0.411 4.761 4.350 0.000 0.000 0.281 90 E C -1.357 175.220 176.600 -0.038 0.000 0.910 90 E CA -0.573 55.820 56.400 -0.011 0.000 0.770 90 E CB 1.428 31.118 29.700 -0.017 0.000 1.225 90 E HN -0.144 nan 8.360 nan 0.000 0.417 91 I N 4.340 124.896 120.570 -0.024 0.000 2.354 91 I HA 0.327 4.497 4.170 0.000 0.000 0.292 91 I C -0.307 175.764 176.117 -0.077 0.000 0.989 91 I CA -0.768 60.500 61.300 -0.054 0.000 1.188 91 I CB 1.245 39.230 38.000 -0.026 0.000 1.342 91 I HN 0.397 nan 8.210 nan 0.000 0.457 92 M N 6.619 126.140 119.600 -0.133 0.000 2.205 92 M HA 0.385 4.865 4.480 0.000 0.000 0.344 92 M C -0.656 175.553 176.300 -0.152 0.000 1.085 92 M CA -0.775 54.435 55.300 -0.149 0.000 1.001 92 M CB 1.550 34.002 32.600 -0.246 0.000 1.626 92 M HN 0.139 nan 8.290 nan 0.000 0.442 93 V N 5.660 125.505 119.914 -0.115 0.000 2.350 93 V HA 0.310 4.431 4.120 0.000 0.000 0.276 93 V C 1.070 177.201 176.094 0.062 0.000 1.028 93 V CA -0.362 61.839 62.300 -0.164 0.000 0.860 93 V CB 0.993 32.648 31.823 -0.281 0.000 0.990 93 V HN 0.877 nan 8.190 nan 0.000 0.453 94 I N 2.327 122.900 120.570 0.005 0.000 3.891 94 I HA 0.719 4.889 4.170 0.000 0.000 0.331 94 I C 0.744 176.806 176.117 -0.091 0.000 1.406 94 I CA 0.256 61.637 61.300 0.134 0.000 1.139 94 I CB -0.208 37.945 38.000 0.255 0.000 1.056 94 I HN 0.747 nan 8.210 nan 0.000 0.399 95 G N 0.524 108.972 108.800 -0.586 0.000 2.566 95 G HA2 0.036 3.996 3.960 0.000 0.000 0.599 95 G HA3 0.036 3.996 3.960 0.000 0.000 0.599 95 G C -0.058 174.567 174.900 -0.459 0.000 1.292 95 G CA -0.589 43.835 45.100 -1.126 0.000 0.922 95 G HN 0.638 nan 8.290 nan 0.000 0.514 96 G N -1.042 107.578 108.800 -0.300 0.000 2.546 96 G HA2 0.597 4.557 3.960 0.000 0.000 0.239 96 G HA3 0.597 4.557 3.960 0.000 0.000 0.239 96 G C 1.680 176.464 174.900 -0.193 0.000 1.476 96 G CA 1.026 45.987 45.100 -0.232 0.000 1.064 96 G HN 1.956 nan 8.290 nan 0.000 0.561 97 G N -0.419 108.439 108.800 0.096 0.000 2.529 97 G HA2 -0.250 3.711 3.960 0.000 0.000 0.219 97 G HA3 -0.250 3.711 3.960 0.000 0.000 0.219 97 G C 1.863 176.845 174.900 0.136 0.000 1.177 97 G CA 1.106 46.330 45.100 0.206 0.000 0.773 97 G HN 0.499 nan 8.290 nan 0.000 0.573 98 R N -0.391 120.159 120.500 0.083 0.000 2.083 98 R HA -0.060 4.280 4.340 0.000 0.000 0.237 98 R C 2.739 179.083 176.300 0.073 0.000 1.137 98 R CA 1.384 57.525 56.100 0.068 0.000 0.951 98 R CB -0.655 29.669 30.300 0.040 0.000 0.851 98 R HN 0.341 nan 8.270 nan 0.000 0.434 99 V N 0.083 120.016 119.914 0.032 0.000 2.307 99 V HA -0.255 3.865 4.120 0.000 0.000 0.245 99 V C 1.961 178.182 176.094 0.212 0.000 1.045 99 V CA 1.663 64.020 62.300 0.095 0.000 1.024 99 V CB -0.615 31.177 31.823 -0.051 0.000 0.651 99 V HN 0.229 nan 8.190 nan 0.000 0.449 100 Y N 0.723 121.101 120.300 0.130 0.000 2.165 100 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 100 Y C 2.600 178.516 175.900 0.026 0.000 1.155 100 Y CA 1.601 59.739 58.100 0.065 0.000 1.164 100 Y CB -0.702 37.701 38.460 -0.096 0.000 0.978 100 Y HN 0.395 nan 8.280 nan 0.000 0.513 101 E N 0.121 120.427 120.200 0.177 0.000 2.085 101 E HA -0.267 4.083 4.350 0.000 0.000 0.194 101 E C 1.900 178.552 176.600 0.088 0.000 0.994 101 E CA 1.653 58.106 56.400 0.088 0.000 0.801 101 E CB -0.079 29.666 29.700 0.075 0.000 0.743 101 E HN 0.580 nan 8.360 nan 0.000 0.453 102 Q N -1.118 118.740 119.800 0.096 0.000 2.230 102 Q HA -0.082 4.259 4.340 0.000 0.000 0.202 102 Q C 1.522 177.448 176.000 -0.122 0.000 0.963 102 Q CA 1.004 56.785 55.803 -0.036 0.000 0.866 102 Q CB 0.094 28.761 28.738 -0.119 0.000 0.931 102 Q HN 0.332 nan 8.270 nan 0.000 0.452 103 F N -0.646 119.350 119.950 0.077 0.000 2.714 103 F HA 0.019 4.543 4.527 -0.006 0.000 0.294 103 F C 1.701 177.576 175.800 0.125 0.000 1.120 103 F CA -0.145 57.913 58.000 0.097 0.000 1.398 103 F CB 0.031 39.099 39.000 0.114 0.000 1.120 103 F HN 0.033 nan 8.300 nan 0.000 0.589 104 L N 2.129 123.518 121.223 0.276 0.000 1.997 104 L HA -0.166 4.174 4.340 0.000 0.000 0.216 104 L C -0.708 176.315 176.870 0.255 0.000 1.074 104 L CA 2.409 57.395 54.840 0.242 0.000 0.763 104 L CB -1.826 40.318 42.059 0.142 0.000 0.890 104 L HN -0.084 nan 8.230 nan 0.000 0.434 105 P HA -0.169 nan 4.420 nan 0.000 0.221 105 P C 0.825 178.197 177.300 0.120 0.000 1.145 105 P CA 1.663 64.842 63.100 0.130 0.000 0.795 105 P CB -0.110 31.631 31.700 0.068 0.000 0.775 106 K N -1.497 118.989 120.400 0.144 0.000 2.358 106 K HA 0.331 4.651 4.320 0.000 0.000 0.197 106 K C 0.803 177.521 176.600 0.196 0.000 1.025 106 K CA -0.234 56.136 56.287 0.138 0.000 1.104 106 K CB 0.458 33.037 32.500 0.132 0.000 0.855 106 K HN 0.039 nan 8.250 nan 0.000 0.531 107 A N 0.996 123.977 122.820 0.268 0.000 2.302 107 A HA 0.185 4.505 4.320 0.000 0.000 0.285 107 A C 0.564 178.332 177.584 0.307 0.000 1.105 107 A CA -0.386 51.833 52.037 0.304 0.000 0.816 107 A CB 0.646 19.871 19.000 0.376 0.000 1.067 107 A HN 0.016 nan 8.150 nan 0.000 0.489 108 Q N -0.068 119.888 119.800 0.259 0.000 2.350 108 Q HA 0.198 4.538 4.340 0.000 0.000 0.225 108 Q C 0.084 176.294 176.000 0.350 0.000 0.878 108 Q CA 0.771 56.699 55.803 0.208 0.000 0.935 108 Q CB 0.524 29.332 28.738 0.116 0.000 1.099 108 Q HN 0.729 nan 8.270 nan 0.000 0.527 109 K N 0.266 120.878 120.400 0.353 0.000 2.469 109 K HA 0.556 4.876 4.320 0.000 0.000 0.254 109 K C -1.525 175.148 176.600 0.121 0.000 0.939 109 K CA -0.412 56.021 56.287 0.244 0.000 0.812 109 K CB 1.472 34.021 32.500 0.081 0.000 1.301 109 K HN -0.077 nan 8.250 nan 0.000 0.433 110 L N 3.973 125.138 121.223 -0.097 0.000 2.362 110 L HA 0.468 4.808 4.340 0.000 0.000 0.275 110 L C -1.349 175.441 176.870 -0.132 0.000 0.998 110 L CA -1.027 53.705 54.840 -0.180 0.000 0.820 110 L CB 1.406 43.132 42.059 -0.555 0.000 1.270 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 Y N 4.090 124.362 120.300 -0.046 0.000 2.478 111 Y HA 0.545 5.095 4.550 -0.001 0.000 0.329 111 Y C -0.218 175.729 175.900 0.078 0.000 0.967 111 Y CA -0.473 57.694 58.100 0.112 0.000 1.255 111 Y CB 1.099 39.600 38.460 0.069 0.000 1.103 111 Y HN 0.315 nan 8.280 nan 0.000 0.497 112 L N 2.891 124.196 121.223 0.136 0.000 2.334 112 L HA 0.694 5.034 4.340 0.000 0.000 0.276 112 L C -0.204 176.608 176.870 -0.096 0.000 1.014 112 L CA -0.783 53.968 54.840 -0.149 0.000 0.815 112 L CB 2.116 43.862 42.059 -0.522 0.000 1.268 112 L HN 0.396 nan 8.230 nan 0.000 0.428 113 T N 0.851 115.300 114.554 -0.175 0.000 2.791 113 T HA 0.359 4.709 4.350 0.000 0.000 0.288 113 T C -0.487 174.027 174.700 -0.311 0.000 0.999 113 T CA -0.523 61.507 62.100 -0.116 0.000 0.952 113 T CB 0.272 69.154 68.868 0.023 0.000 0.938 113 T HN 0.336 nan 8.240 nan 0.000 0.444 114 H N 3.620 122.646 119.070 -0.073 0.000 2.604 114 H HA 0.387 4.943 4.556 0.001 0.000 0.306 114 H C -0.088 175.180 175.328 -0.101 0.000 1.075 114 H CA -0.255 55.747 56.048 -0.076 0.000 1.357 114 H CB 1.006 30.749 29.762 -0.032 0.000 1.426 114 H HN 0.467 nan 8.280 nan 0.000 0.470 115 I N 3.062 123.585 120.570 -0.079 0.000 2.377 115 I HA 0.024 4.194 4.170 0.000 0.000 0.293 115 I C 0.293 176.364 176.117 -0.077 0.000 0.987 115 I CA -0.635 60.558 61.300 -0.179 0.000 1.185 115 I CB 1.456 39.106 38.000 -0.584 0.000 1.341 115 I HN 0.415 nan 8.210 nan 0.000 0.455 116 D N 7.383 127.792 120.400 0.015 0.000 2.551 116 D HA 0.379 5.019 4.640 0.000 0.000 0.223 116 D C -0.198 176.147 176.300 0.075 0.000 1.144 116 D CA 0.268 54.310 54.000 0.070 0.000 1.025 116 D CB 0.639 41.520 40.800 0.134 0.000 1.085 116 D HN 0.556 nan 8.370 nan 0.000 0.506 117 A N 2.085 124.904 122.820 -0.002 0.000 2.486 117 A HA 0.504 4.824 4.320 0.000 0.000 0.300 117 A C -0.609 177.019 177.584 0.074 0.000 1.048 117 A CA -0.988 51.050 52.037 0.002 0.000 0.696 117 A CB 1.445 20.294 19.000 -0.251 0.000 1.278 117 A HN 0.263 nan 8.150 nan 0.000 0.405 118 E N 0.435 120.696 120.200 0.101 0.000 2.113 118 E HA 0.591 4.941 4.350 0.000 0.000 0.273 118 E C -0.492 176.167 176.600 0.097 0.000 0.924 118 E CA -0.720 55.737 56.400 0.096 0.000 0.764 118 E CB 1.595 31.344 29.700 0.082 0.000 1.104 118 E HN 1.241 nan 8.360 nan 0.000 0.406 119 V N 0.002 119.972 119.914 0.093 0.000 3.007 119 V HA 0.547 4.667 4.120 0.000 0.000 0.311 119 V C -0.666 175.455 176.094 0.045 0.000 1.120 119 V CA -1.081 61.256 62.300 0.061 0.000 0.980 119 V CB 2.090 33.937 31.823 0.040 0.000 1.033 119 V HN 0.653 nan 8.190 nan 0.000 0.429 120 E N 1.886 122.099 120.200 0.022 0.000 2.289 120 E HA 0.682 5.032 4.350 0.000 0.000 0.278 120 E C 0.152 176.749 176.600 -0.005 0.000 1.032 120 E CA 0.513 56.928 56.400 0.025 0.000 0.854 120 E CB 1.511 31.222 29.700 0.018 0.000 1.046 120 E HN 1.191 nan 8.360 nan 0.000 0.409 121 G N 1.357 110.153 108.800 -0.008 0.000 2.694 121 G HA2 0.327 4.287 3.960 0.000 0.000 0.290 121 G HA3 0.327 4.287 3.960 0.000 0.000 0.290 121 G C -0.338 174.521 174.900 -0.068 0.000 1.386 121 G CA -0.684 44.372 45.100 -0.073 0.000 0.872 121 G HN 0.442 nan 8.290 nan 0.000 0.475 122 D N -1.574 118.783 120.400 -0.072 0.000 2.433 122 D HA 0.179 4.819 4.640 0.000 0.000 0.211 122 D C 0.346 176.651 176.300 0.007 0.000 1.114 122 D CA 0.024 54.028 54.000 0.007 0.000 0.837 122 D CB 0.667 41.478 40.800 0.017 0.000 0.984 122 D HN 0.215 nan 8.370 nan 0.000 0.505 123 T N -0.281 114.188 114.554 -0.142 0.000 2.881 123 T HA 0.480 4.830 4.350 0.000 0.000 0.290 123 T C -1.294 173.249 174.700 -0.261 0.000 1.000 123 T CA -0.566 61.510 62.100 -0.039 0.000 0.978 123 T CB 1.634 70.527 68.868 0.041 0.000 0.997 123 T HN 0.060 nan 8.240 nan 0.000 0.443 124 H N 0.478 119.648 119.070 0.166 0.000 2.679 124 H HA 0.601 5.157 4.556 -0.000 0.000 0.367 124 H C -0.817 174.666 175.328 0.257 0.000 1.162 124 H CA -0.776 55.393 56.048 0.202 0.000 1.181 124 H CB 1.104 30.958 29.762 0.153 0.000 1.693 124 H HN 0.576 nan 8.280 nan 0.000 0.538 125 F N 3.321 123.419 119.950 0.248 0.000 2.410 125 F HA 0.310 4.837 4.527 -0.001 0.000 0.334 125 F C -2.154 173.768 175.800 0.204 0.000 1.134 125 F CA -2.240 55.859 58.000 0.165 0.000 1.227 125 F CB 0.636 39.664 39.000 0.046 0.000 1.194 125 F HN 0.360 nan 8.300 nan 0.000 0.571 126 P HA 0.019 nan 4.420 nan 0.000 0.271 126 P C -1.120 176.260 177.300 0.133 0.000 1.218 126 P CA -0.113 62.921 63.100 -0.110 0.000 0.780 126 P CB 0.470 32.052 31.700 -0.196 0.000 0.901 127 D N 1.338 121.818 120.400 0.132 0.000 2.424 127 D HA 0.105 4.745 4.640 0.000 0.000 0.244 127 D C -0.671 175.733 176.300 0.174 0.000 1.134 127 D CA 0.517 54.578 54.000 0.103 0.000 0.881 127 D CB -0.021 40.800 40.800 0.036 0.000 1.191 127 D HN 0.290 nan 8.370 nan 0.000 0.445 128 Y N -0.146 120.253 120.300 0.165 0.000 2.553 128 Y HA 0.601 5.152 4.550 0.001 0.000 0.347 128 Y C -0.606 175.421 175.900 0.212 0.000 1.019 128 Y CA -1.506 56.721 58.100 0.212 0.000 1.032 128 Y CB 0.927 39.497 38.460 0.185 0.000 1.284 128 Y HN 0.086 nan 8.280 nan 0.000 0.466 129 E N 3.573 123.986 120.200 0.354 0.000 2.115 129 E HA 0.424 4.774 4.350 0.000 0.000 0.282 129 E C -2.156 174.702 176.600 0.430 0.000 0.987 129 E CA -2.872 53.677 56.400 0.247 0.000 0.797 129 E CB 1.374 31.195 29.700 0.201 0.000 1.086 129 E HN 0.448 nan 8.360 nan 0.000 0.397 130 P HA -0.138 nan 4.420 nan 0.000 0.216 130 P C 0.193 177.687 177.300 0.323 0.000 1.153 130 P CA 1.050 64.355 63.100 0.342 0.000 0.858 130 P CB 0.303 32.107 31.700 0.173 0.000 0.789 131 D N -1.128 119.397 120.400 0.209 0.000 2.351 131 D HA -0.108 4.532 4.640 0.000 0.000 0.216 131 D C 0.994 177.363 176.300 0.115 0.000 0.968 131 D CA 0.928 55.011 54.000 0.138 0.000 0.899 131 D CB -0.562 40.288 40.800 0.083 0.000 0.907 131 D HN 0.176 nan 8.370 nan 0.000 0.514 132 D N -1.322 119.173 120.400 0.158 0.000 2.350 132 D HA 0.041 4.681 4.640 0.000 0.000 0.213 132 D C -0.085 176.038 176.300 -0.295 0.000 1.031 132 D CA 0.186 54.142 54.000 -0.074 0.000 0.861 132 D CB 0.233 40.970 40.800 -0.106 0.000 0.926 132 D HN 0.240 nan 8.370 nan 0.000 0.520 133 W N 0.559 121.921 121.300 0.102 0.000 2.950 133 W HA 0.371 5.030 4.660 -0.002 0.000 0.340 133 W C -0.180 176.382 176.519 0.072 0.000 1.139 133 W CA -1.045 56.352 57.345 0.086 0.000 1.188 133 W CB 1.239 30.763 29.460 0.106 0.000 1.426 133 W HN -0.374 nan 8.180 nan 0.000 0.531 134 E N 1.001 121.380 120.200 0.299 0.000 2.145 134 E HA 0.400 4.750 4.350 0.000 0.000 0.270 134 E C -0.700 176.015 176.600 0.191 0.000 0.906 134 E CA -0.512 56.003 56.400 0.191 0.000 0.761 134 E CB 1.474 31.248 29.700 0.124 0.000 1.116 134 E HN 0.224 nan 8.360 nan 0.000 0.408 135 S N 3.799 119.591 115.700 0.153 0.000 2.429 135 S HA 0.056 4.526 4.470 0.000 0.000 0.292 135 S C 0.919 175.591 174.600 0.121 0.000 1.183 135 S CA -0.224 58.054 58.200 0.131 0.000 1.088 135 S CB 0.264 63.522 63.200 0.097 0.000 1.018 135 S HN 0.552 nan 8.310 nan 0.000 0.511 136 V N 3.991 123.992 119.914 0.144 0.000 3.174 136 V HA 0.508 4.628 4.120 0.000 0.000 0.254 136 V C 0.051 176.282 176.094 0.227 0.000 1.120 136 V CA 0.184 62.574 62.300 0.150 0.000 1.114 136 V CB -0.737 31.162 31.823 0.126 0.000 0.756 136 V HN 0.724 nan 8.190 nan 0.000 0.467 137 F N 1.213 121.205 119.950 0.070 0.000 2.628 137 F HA 0.743 5.270 4.527 0.001 0.000 0.309 137 F C -0.848 175.015 175.800 0.105 0.000 1.108 137 F CA 0.112 58.169 58.000 0.095 0.000 0.971 137 F CB 1.951 41.031 39.000 0.133 0.000 1.279 137 F HN 0.123 nan 8.300 nan 0.000 0.441 138 S N 3.948 119.168 115.700 -0.801 0.000 2.543 138 S HA 0.620 5.090 4.470 0.000 0.000 0.273 138 S C -1.660 172.529 174.600 -0.684 0.000 1.152 138 S CA -0.719 57.174 58.200 -0.512 0.000 0.910 138 S CB 1.884 64.980 63.200 -0.173 0.000 1.105 138 S HN 0.904 nan 8.310 nan 0.000 0.465 139 E N 1.952 121.912 120.200 -0.400 0.000 2.313 139 E HA 0.417 4.767 4.350 0.000 0.000 0.280 139 E C -1.848 174.600 176.600 -0.253 0.000 0.898 139 E CA -0.609 55.611 56.400 -0.301 0.000 0.803 139 E CB 1.267 30.884 29.700 -0.138 0.000 1.286 139 E HN 0.609 nan 8.360 nan 0.000 0.401 140 F N 4.605 124.281 119.950 -0.457 0.000 2.379 140 F HA 0.448 4.975 4.527 -0.000 0.000 0.332 140 F C -0.688 174.620 175.800 -0.820 0.000 1.096 140 F CA -0.003 57.697 58.000 -0.499 0.000 1.105 140 F CB 0.763 39.555 39.000 -0.346 0.000 1.189 140 F HN 0.452 nan 8.300 nan 0.000 0.515 141 H N 4.107 122.040 119.070 -1.896 0.000 2.771 141 H HA 0.254 4.810 4.556 0.000 0.000 0.361 141 H C -1.006 173.207 175.328 -1.859 0.000 1.108 141 H CA -0.874 54.195 56.048 -1.631 0.000 1.201 141 H CB 1.825 30.556 29.762 -1.718 0.000 1.681 141 H HN 0.594 nan 8.280 nan 0.000 0.534 142 D N 0.831 120.728 120.400 -0.838 0.000 2.348 142 D HA 0.344 4.984 4.640 0.000 0.000 0.249 142 D C 0.492 176.645 176.300 -0.244 0.000 1.110 142 D CA -0.489 53.251 54.000 -0.434 0.000 0.967 142 D CB 1.656 42.389 40.800 -0.112 0.000 1.139 142 D HN 0.569 nan 8.370 nan 0.000 0.466 143 A N 0.795 123.564 122.820 -0.086 0.000 2.386 143 A HA 0.356 4.677 4.320 0.000 0.000 0.246 143 A C 0.071 177.655 177.584 0.001 0.000 1.089 143 A CA 0.054 52.094 52.037 0.004 0.000 0.790 143 A CB 0.268 19.267 19.000 -0.001 0.000 1.042 143 A HN 0.707 nan 8.150 nan 0.000 0.497 144 D N -2.212 118.202 120.400 0.024 0.000 2.921 144 D HA 0.489 5.129 4.640 0.000 0.000 0.329 144 D C 0.432 176.741 176.300 0.016 0.000 1.293 144 D CA 0.094 54.104 54.000 0.017 0.000 0.964 144 D CB 0.555 41.369 40.800 0.024 0.000 1.435 144 D HN 0.530 nan 8.370 nan 0.000 0.548 145 A N -1.045 121.784 122.820 0.015 0.000 2.121 145 A HA -0.102 4.218 4.320 0.000 0.000 0.218 145 A C 1.659 179.253 177.584 0.017 0.000 1.154 145 A CA 1.466 53.511 52.037 0.012 0.000 0.679 145 A CB -0.638 18.370 19.000 0.013 0.000 0.795 145 A HN 0.493 nan 8.150 nan 0.000 0.458 146 Q N -0.847 118.968 119.800 0.024 0.000 2.378 146 Q HA 0.137 4.477 4.340 0.000 0.000 0.229 146 Q C -0.498 175.518 176.000 0.027 0.000 0.882 146 Q CA -0.043 55.775 55.803 0.025 0.000 0.936 146 Q CB 0.444 29.198 28.738 0.026 0.000 1.092 146 Q HN 0.508 nan 8.270 nan 0.000 0.535 147 N N 0.531 119.253 118.700 0.037 0.000 2.407 147 N HA 0.072 4.812 4.740 0.000 0.000 0.277 147 N C 0.235 175.777 175.510 0.054 0.000 0.995 147 N CA 0.074 53.150 53.050 0.043 0.000 0.903 147 N CB 1.926 40.466 38.487 0.088 0.000 1.218 147 N HN 0.061 nan 8.380 nan 0.000 0.487 148 S N 1.141 116.885 115.700 0.073 0.000 2.447 148 S HA -0.053 4.417 4.470 0.000 0.000 0.233 148 S C 0.324 174.804 174.600 -0.200 0.000 1.006 148 S CA 0.963 59.160 58.200 -0.004 0.000 0.957 148 S CB -0.109 63.139 63.200 0.080 0.000 0.773 148 S HN 0.637 nan 8.310 nan 0.000 0.507 149 H N 0.372 119.471 119.070 0.049 0.000 2.977 149 H HA 0.624 5.180 4.556 0.000 0.000 0.350 149 H C -0.461 174.916 175.328 0.082 0.000 1.238 149 H CA -0.315 55.763 56.048 0.049 0.000 1.124 149 H CB 1.624 31.395 29.762 0.014 0.000 1.866 149 H HN 0.236 nan 8.280 nan 0.000 0.550 150 S N 0.557 116.363 115.700 0.175 0.000 2.617 150 S HA 0.537 5.007 4.470 0.000 0.000 0.269 150 S C -0.942 173.691 174.600 0.053 0.000 1.292 150 S CA -0.592 57.604 58.200 -0.007 0.000 1.010 150 S CB 0.451 63.695 63.200 0.072 0.000 0.944 150 S HN 0.640 nan 8.310 nan 0.000 0.536 151 Y N -2.579 117.513 120.300 -0.347 0.000 2.638 151 Y HA 0.749 5.299 4.550 0.000 0.000 0.335 151 Y C -1.030 174.629 175.900 -0.401 0.000 1.155 151 Y CA -1.736 56.167 58.100 -0.327 0.000 1.046 151 Y CB 0.693 38.879 38.460 -0.458 0.000 1.303 151 Y HN 0.898 nan 8.280 nan 0.000 0.460 152 C N 2.731 121.948 119.300 -0.139 0.000 2.481 152 C HA 0.772 5.232 4.460 0.000 0.000 0.324 152 C C -1.448 173.460 174.990 -0.137 0.000 1.170 152 C CA -0.809 58.122 59.018 -0.146 0.000 1.361 152 C CB -0.610 27.197 27.740 0.113 0.000 1.977 152 C HN 0.623 nan 8.230 nan 0.000 0.459 153 F N 3.870 123.786 119.950 -0.056 0.000 2.404 153 F HA 0.606 5.134 4.527 0.001 0.000 0.345 153 F C 0.476 176.276 175.800 -0.001 0.000 1.110 153 F CA -0.075 57.767 58.000 -0.264 0.000 1.130 153 F CB 0.836 39.399 39.000 -0.729 0.000 1.129 153 F HN 0.622 nan 8.300 nan 0.000 0.500 154 E N 3.320 123.716 120.200 0.326 0.000 2.331 154 E HA 0.603 4.953 4.350 0.000 0.000 0.275 154 E C -1.657 175.156 176.600 0.355 0.000 0.895 154 E CA -0.581 56.018 56.400 0.332 0.000 0.753 154 E CB 1.834 31.693 29.700 0.265 0.000 1.216 154 E HN 0.574 nan 8.360 nan 0.000 0.434 155 I N 5.167 125.943 120.570 0.344 0.000 2.389 155 I HA 0.336 4.507 4.170 0.000 0.000 0.288 155 I C -0.810 175.348 176.117 0.068 0.000 0.999 155 I CA -0.695 60.669 61.300 0.106 0.000 1.129 155 I CB 1.199 39.201 38.000 0.003 0.000 1.288 155 I HN 0.368 nan 8.210 nan 0.000 0.444 156 L N 6.385 127.598 121.223 -0.015 0.000 2.346 156 L HA 0.547 4.887 4.340 0.000 0.000 0.276 156 L C -0.374 176.637 176.870 0.234 0.000 1.006 156 L CA -0.613 54.285 54.840 0.097 0.000 0.817 156 L CB 1.779 43.834 42.059 -0.006 0.000 1.272 156 L HN 0.525 nan 8.230 nan 0.000 0.421 157 E N 2.296 122.696 120.200 0.334 0.000 2.171 157 E HA 0.358 4.708 4.350 0.000 0.000 0.271 157 E C -0.824 175.949 176.600 0.288 0.000 0.916 157 E CA -0.930 55.644 56.400 0.291 0.000 0.774 157 E CB 2.518 32.293 29.700 0.125 0.000 1.128 157 E HN 0.365 nan 8.360 nan 0.000 0.403 158 R N 2.898 123.427 120.500 0.048 0.000 2.537 158 R HA 0.089 4.429 4.340 0.000 0.000 0.280 158 R C 0.159 176.279 176.300 -0.299 0.000 1.058 158 R CA 0.185 55.932 56.100 -0.587 0.000 1.057 158 R CB 0.516 30.395 30.300 -0.702 0.000 0.973 158 R HN 0.465 nan 8.270 nan 0.000 0.438 159 R N 0.000 120.305 120.500 -0.325 0.000 2.786 159 R HA 0.000 4.340 4.340 0.000 0.000 0.208 159 R CA 0.000 56.004 56.100 -0.160 0.000 0.921 159 R CB 0.000 30.231 30.300 -0.114 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535