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 1ayy_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLKTS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.024 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 N N 1.946 120.662 118.700 0.027 0.000 2.918 3 N HA 0.350 4.847 4.740 -0.405 0.000 0.247 3 N C -0.688 174.857 175.510 0.059 0.000 1.117 3 N CA -0.492 52.582 53.050 0.039 0.000 1.005 3 N CB -0.012 38.491 38.487 0.027 0.000 1.297 3 N HN 0.847 nan 8.380 nan 0.000 0.513 4 K N 1.053 121.494 120.400 0.067 0.000 2.469 4 K HA 0.670 4.747 4.320 -0.405 0.000 0.254 4 K C -2.658 173.997 176.600 0.092 0.000 0.939 4 K CA -1.300 55.034 56.287 0.079 0.000 0.812 4 K CB 1.367 33.894 32.500 0.044 0.000 1.301 4 K HN 0.010 nan 8.250 nan 0.000 0.433 5 P HA 0.405 nan 4.420 nan 0.000 0.276 5 P C -1.004 176.491 177.300 0.325 0.000 1.244 5 P CA -0.585 62.592 63.100 0.129 0.000 0.801 5 P CB 0.929 32.606 31.700 -0.039 0.000 1.006 6 I N 0.175 120.900 120.570 0.260 0.000 2.775 6 I HA 0.432 4.359 4.170 -0.405 0.000 0.295 6 I C -1.704 174.517 176.117 0.173 0.000 1.287 6 I CA -1.023 60.417 61.300 0.234 0.000 1.029 6 I CB 2.259 40.324 38.000 0.108 0.000 1.282 6 I HN 0.246 nan 8.210 nan 0.000 0.426 7 V N 7.790 127.794 119.914 0.150 0.000 2.823 7 V HA 0.677 4.554 4.120 -0.405 0.000 0.312 7 V C -1.751 174.363 176.094 0.033 0.000 1.072 7 V CA -0.397 61.965 62.300 0.104 0.000 0.937 7 V CB 2.182 34.101 31.823 0.160 0.000 1.013 7 V HN 0.672 nan 8.190 nan 0.000 0.430 8 L N 5.572 126.805 121.223 0.017 0.000 2.410 8 L HA 0.810 4.907 4.340 -0.405 0.000 0.270 8 L C -0.587 176.272 176.870 -0.018 0.000 0.983 8 L CA -0.311 54.517 54.840 -0.020 0.000 0.822 8 L CB 2.394 44.432 42.059 -0.035 0.000 1.285 8 L HN 0.928 nan 8.230 nan 0.000 0.409 9 S N -0.129 115.547 115.700 -0.039 0.000 2.546 9 S HA 0.626 4.853 4.470 -0.405 0.000 0.274 9 S C -0.434 174.103 174.600 -0.104 0.000 1.121 9 S CA -0.730 57.455 58.200 -0.026 0.000 0.887 9 S CB 1.875 65.096 63.200 0.035 0.000 1.094 9 S HN 0.604 nan 8.310 nan 0.000 0.474 10 T N -0.360 114.121 114.554 -0.123 0.000 2.899 10 T HA 0.518 4.625 4.350 -0.405 0.000 0.295 10 T C -0.166 174.297 174.700 -0.395 0.000 1.033 10 T CA -0.308 61.588 62.100 -0.340 0.000 1.084 10 T CB -0.651 67.981 68.868 -0.392 0.000 0.979 10 T HN 1.047 nan 8.240 nan 0.000 0.532 11 W N 0.334 121.398 121.300 -0.395 0.000 3.078 11 W HA -0.245 4.171 4.660 -0.406 0.000 0.173 11 W C 0.958 177.108 176.519 -0.615 0.000 0.631 11 W CA 0.136 57.108 57.345 -0.621 0.000 0.459 11 W CB -1.097 27.664 29.460 -1.164 0.000 2.859 11 W HN 0.693 nan 8.180 nan 0.000 0.416 12 N N 0.446 119.035 118.700 -0.185 0.000 2.166 12 N HA -0.129 4.367 4.740 -0.405 0.000 0.186 12 N C 1.165 176.625 175.510 -0.084 0.000 1.019 12 N CA 2.190 55.173 53.050 -0.110 0.000 0.856 12 N CB -0.600 37.895 38.487 0.014 0.000 0.993 12 N HN 0.432 nan 8.380 nan 0.000 0.426 13 F N -1.130 118.914 119.950 0.156 0.000 2.604 13 F HA 0.322 4.608 4.527 -0.402 0.000 0.298 13 F C 2.020 177.895 175.800 0.125 0.000 1.131 13 F CA 0.188 58.293 58.000 0.175 0.000 1.457 13 F CB -1.128 37.969 39.000 0.162 0.000 1.095 13 F HN -0.113 nan 8.300 nan 0.000 0.574 14 G N 1.120 109.926 108.800 0.010 0.000 2.509 14 G HA2 -0.171 3.545 3.960 -0.405 0.000 0.218 14 G HA3 -0.171 3.545 3.960 -0.405 0.000 0.218 14 G C 1.538 176.442 174.900 0.007 0.000 1.124 14 G CA 0.807 45.943 45.100 0.061 0.000 0.776 14 G HN 0.460 nan 8.290 nan 0.000 0.547 15 L N 0.042 121.203 121.223 -0.103 0.000 2.027 15 L HA -0.029 4.068 4.340 -0.405 0.000 0.206 15 L C 2.681 179.456 176.870 -0.159 0.000 1.074 15 L CA 1.761 56.481 54.840 -0.200 0.000 0.745 15 L CB -0.432 41.412 42.059 -0.358 0.000 0.898 15 L HN 0.257 nan 8.230 nan 0.000 0.433 16 H N -0.517 118.602 119.070 0.082 0.000 2.389 16 H HA 0.071 4.383 4.556 -0.406 0.000 0.299 16 H C 2.156 177.542 175.328 0.097 0.000 1.081 16 H CA 1.164 57.262 56.048 0.084 0.000 1.345 16 H CB -0.437 29.382 29.762 0.095 0.000 1.393 16 H HN 0.527 nan 8.280 nan 0.000 0.520 17 A N 1.546 124.502 122.820 0.228 0.000 1.969 17 A HA -0.166 3.911 4.320 -0.405 0.000 0.218 17 A C 2.213 179.882 177.584 0.141 0.000 1.169 17 A CA 1.275 53.423 52.037 0.186 0.000 0.635 17 A CB -0.250 18.878 19.000 0.213 0.000 0.810 17 A HN 0.298 nan 8.150 nan 0.000 0.445 18 N N 0.165 118.928 118.700 0.105 0.000 2.223 18 N HA -0.108 4.389 4.740 -0.405 0.000 0.185 18 N C 1.598 177.190 175.510 0.136 0.000 1.016 18 N CA 1.392 54.497 53.050 0.091 0.000 0.863 18 N CB -0.415 38.081 38.487 0.015 0.000 0.983 18 N HN 0.253 nan 8.380 nan 0.000 0.429 19 V N 1.392 121.379 119.914 0.123 0.000 2.407 19 V HA -0.146 3.730 4.120 -0.405 0.000 0.248 19 V C 2.132 178.344 176.094 0.195 0.000 1.055 19 V CA 1.381 63.776 62.300 0.158 0.000 1.049 19 V CB -0.286 31.616 31.823 0.131 0.000 0.662 19 V HN 0.225 nan 8.190 nan 0.000 0.455 20 E N 0.127 120.422 120.200 0.158 0.000 2.152 20 E HA -0.066 4.041 4.350 -0.405 0.000 0.192 20 E C 2.295 178.974 176.600 0.131 0.000 0.983 20 E CA 1.320 57.799 56.400 0.131 0.000 0.818 20 E CB -0.339 29.427 29.700 0.110 0.000 0.758 20 E HN 0.576 nan 8.360 nan 0.000 0.467 21 A N 0.792 123.705 122.820 0.155 0.000 1.898 21 A HA -0.120 3.957 4.320 -0.405 0.000 0.214 21 A C 2.060 179.752 177.584 0.180 0.000 1.183 21 A CA 0.752 52.876 52.037 0.145 0.000 0.622 21 A CB -1.014 18.075 19.000 0.147 0.000 0.824 21 A HN 0.455 nan 8.150 nan 0.000 0.444 22 W N 1.257 122.572 121.300 0.025 0.000 2.342 22 W HA -0.170 4.246 4.660 -0.407 0.000 0.297 22 W C 1.679 178.209 176.519 0.019 0.000 1.213 22 W CA 1.817 59.173 57.345 0.019 0.000 1.251 22 W CB -0.101 29.369 29.460 0.018 0.000 1.136 22 W HN 0.315 nan 8.180 nan 0.000 0.526 23 K N -0.159 120.306 120.400 0.109 0.000 2.160 23 K HA -0.199 3.878 4.320 -0.405 0.000 0.206 23 K C 1.643 178.190 176.600 -0.089 0.000 1.047 23 K CA 1.719 58.008 56.287 0.003 0.000 0.930 23 K CB -0.285 32.250 32.500 0.058 0.000 0.720 23 K HN 0.125 nan 8.250 nan 0.000 0.450 24 V N 1.038 120.907 119.914 -0.075 0.000 2.426 24 V HA -0.136 3.741 4.120 -0.405 0.000 0.242 24 V C 2.136 178.126 176.094 -0.174 0.000 1.036 24 V CA 1.022 63.269 62.300 -0.089 0.000 1.044 24 V CB -0.330 31.473 31.823 -0.033 0.000 0.688 24 V HN 0.198 nan 8.190 nan 0.000 0.462 25 L N 1.217 122.296 121.223 -0.239 0.000 1.994 25 L HA -0.163 3.934 4.340 -0.405 0.000 0.208 25 L C 2.820 179.338 176.870 -0.586 0.000 1.071 25 L CA 2.044 56.670 54.840 -0.357 0.000 0.745 25 L CB -0.888 40.974 42.059 -0.329 0.000 0.892 25 L HN 0.543 nan 8.230 nan 0.000 0.431 26 S N -0.424 114.670 115.700 -1.010 0.000 2.419 26 S HA -0.226 4.001 4.470 -0.405 0.000 0.235 26 S C 1.798 176.152 174.600 -0.410 0.000 1.019 26 S CA 1.197 58.845 58.200 -0.920 0.000 0.982 26 S CB -0.360 62.189 63.200 -1.085 0.000 0.789 26 S HN 0.375 nan 8.310 nan 0.000 0.490 27 K N 0.583 120.801 120.400 -0.304 0.000 2.404 27 K HA 0.297 4.374 4.320 -0.405 0.000 0.194 27 K C 1.124 177.641 176.600 -0.139 0.000 1.023 27 K CA 0.385 56.569 56.287 -0.170 0.000 1.094 27 K CB -0.002 32.425 32.500 -0.122 0.000 0.841 27 K HN 0.551 nan 8.250 nan 0.000 0.523 28 G N 0.855 109.554 108.800 -0.169 0.000 2.132 28 G HA2 -0.215 3.502 3.960 -0.405 0.000 0.234 28 G HA3 -0.215 3.502 3.960 -0.405 0.000 0.234 28 G C 0.339 175.184 174.900 -0.091 0.000 0.989 28 G CA -0.290 44.739 45.100 -0.118 0.000 0.676 28 G HN 0.463 nan 8.290 nan 0.000 0.522 29 G N -0.257 108.483 108.800 -0.101 0.000 2.606 29 G HA2 0.497 4.214 3.960 -0.405 0.000 0.252 29 G HA3 0.497 4.214 3.960 -0.405 0.000 0.252 29 G C 0.369 175.237 174.900 -0.053 0.000 1.206 29 G CA -0.293 44.767 45.100 -0.066 0.000 0.861 29 G HN 0.501 nan 8.290 nan 0.000 0.561 30 K N 0.423 120.804 120.400 -0.030 0.000 2.355 30 K HA 0.271 4.348 4.320 -0.405 0.000 0.270 30 K C 1.380 177.973 176.600 -0.012 0.000 1.003 30 K CA 0.165 56.442 56.287 -0.018 0.000 0.957 30 K CB 1.193 33.689 32.500 -0.007 0.000 0.939 30 K HN 0.413 nan 8.250 nan 0.000 0.482 31 A N 2.901 125.718 122.820 -0.006 0.000 1.978 31 A HA -0.177 3.900 4.320 -0.405 0.000 0.220 31 A C 1.982 179.574 177.584 0.012 0.000 1.170 31 A CA 1.274 53.314 52.037 0.005 0.000 0.636 31 A CB -0.392 18.612 19.000 0.007 0.000 0.810 31 A HN 0.702 nan 8.150 nan 0.000 0.448 32 L N 0.076 121.306 121.223 0.010 0.000 2.017 32 L HA -0.170 3.926 4.340 -0.405 0.000 0.208 32 L C 1.531 178.415 176.870 0.023 0.000 1.073 32 L CA 2.470 57.320 54.840 0.016 0.000 0.745 32 L CB -0.549 41.520 42.059 0.016 0.000 0.894 32 L HN 0.332 nan 8.230 nan 0.000 0.432 33 D N -0.551 119.861 120.400 0.019 0.000 2.224 33 D HA -0.060 4.337 4.640 -0.405 0.000 0.205 33 D C 2.151 178.467 176.300 0.027 0.000 0.965 33 D CA 1.208 55.221 54.000 0.022 0.000 0.852 33 D CB -0.041 40.766 40.800 0.012 0.000 0.947 33 D HN 0.491 nan 8.370 nan 0.000 0.494 34 A N 0.829 123.663 122.820 0.023 0.000 1.872 34 A HA -0.107 3.969 4.320 -0.405 0.000 0.214 34 A C 2.382 179.998 177.584 0.054 0.000 1.187 34 A CA 1.680 53.739 52.037 0.036 0.000 0.614 34 A CB -0.794 18.224 19.000 0.030 0.000 0.826 34 A HN 0.214 nan 8.150 nan 0.000 0.442 35 V N -1.361 118.582 119.914 0.048 0.000 2.913 35 V HA -0.145 3.731 4.120 -0.405 0.000 0.260 35 V C 1.925 178.052 176.094 0.055 0.000 1.098 35 V CA 2.319 64.651 62.300 0.053 0.000 1.121 35 V CB -0.745 31.102 31.823 0.040 0.000 0.714 35 V HN 0.725 nan 8.190 nan 0.000 0.487 36 E N 0.761 120.992 120.200 0.052 0.000 2.060 36 E HA -0.122 3.984 4.350 -0.405 0.000 0.189 36 E C 2.163 178.800 176.600 0.062 0.000 0.974 36 E CA 0.624 57.057 56.400 0.056 0.000 0.808 36 E CB -0.109 29.623 29.700 0.055 0.000 0.768 36 E HN 0.520 nan 8.360 nan 0.000 0.453 37 K N 0.339 120.774 120.400 0.060 0.000 2.209 37 K HA -0.063 4.014 4.320 -0.405 0.000 0.204 37 K C 2.077 178.722 176.600 0.075 0.000 1.048 37 K CA 1.050 57.374 56.287 0.063 0.000 0.940 37 K CB -0.194 32.339 32.500 0.056 0.000 0.729 37 K HN 0.275 nan 8.250 nan 0.000 0.451 38 G N 1.607 110.457 108.800 0.083 0.000 2.424 38 G HA2 -0.194 3.522 3.960 -0.405 0.000 0.214 38 G HA3 -0.194 3.522 3.960 -0.405 0.000 0.214 38 G C 1.655 176.618 174.900 0.105 0.000 1.202 38 G CA 1.072 46.232 45.100 0.100 0.000 0.793 38 G HN 0.220 nan 8.290 nan 0.000 0.534 39 V N -1.116 118.855 119.914 0.095 0.000 2.759 39 V HA 0.039 3.916 4.120 -0.405 0.000 0.256 39 V C 2.479 178.618 176.094 0.075 0.000 1.080 39 V CA 1.799 64.156 62.300 0.096 0.000 1.101 39 V CB -0.601 31.273 31.823 0.085 0.000 0.698 39 V HN 0.277 nan 8.190 nan 0.000 0.477 40 R N -0.365 120.176 120.500 0.070 0.000 2.148 40 R HA 0.016 4.113 4.340 -0.405 0.000 0.227 40 R C 2.218 178.554 176.300 0.059 0.000 1.103 40 R CA 1.536 57.673 56.100 0.061 0.000 0.983 40 R CB -0.456 29.882 30.300 0.064 0.000 0.874 40 R HN 0.541 nan 8.270 nan 0.000 0.451 41 L N 0.554 121.819 121.223 0.069 0.000 2.046 41 L HA -0.150 3.947 4.340 -0.405 0.000 0.208 41 L C 1.830 178.729 176.870 0.048 0.000 1.077 41 L CA 1.652 56.533 54.840 0.068 0.000 0.747 41 L CB -0.096 42.018 42.059 0.093 0.000 0.896 41 L HN -0.092 nan 8.230 nan 0.000 0.432 42 V N -1.037 118.901 119.914 0.040 0.000 2.871 42 V HA -0.127 3.750 4.120 -0.405 0.000 0.256 42 V C 2.333 178.398 176.094 -0.047 0.000 1.082 42 V CA 1.291 63.568 62.300 -0.038 0.000 1.105 42 V CB -0.650 31.130 31.823 -0.072 0.000 0.713 42 V HN 0.456 nan 8.190 nan 0.000 0.473 43 E N 0.436 120.640 120.200 0.006 0.000 2.072 43 E HA -0.171 3.936 4.350 -0.405 0.000 0.190 43 E C 1.647 178.291 176.600 0.074 0.000 0.982 43 E CA 1.315 57.730 56.400 0.024 0.000 0.803 43 E CB -0.068 29.651 29.700 0.032 0.000 0.755 43 E HN 0.621 nan 8.360 nan 0.000 0.453 44 D N 0.814 121.261 120.400 0.077 0.000 2.347 44 D HA -0.068 4.328 4.640 -0.405 0.000 0.215 44 D C 0.151 176.556 176.300 0.175 0.000 0.976 44 D CA 0.539 54.616 54.000 0.127 0.000 0.884 44 D CB -0.073 40.773 40.800 0.077 0.000 0.915 44 D HN 0.011 nan 8.370 nan 0.000 0.526 45 D N 1.221 121.661 120.400 0.066 0.000 2.339 45 D HA 0.061 4.458 4.640 -0.405 0.000 0.241 45 D C -1.561 174.678 176.300 -0.102 0.000 1.183 45 D CA -2.088 51.908 54.000 -0.006 0.000 0.859 45 D CB 1.794 42.560 40.800 -0.056 0.000 1.067 45 D HN -0.032 nan 8.370 nan 0.000 0.484 46 P HA -0.044 nan 4.420 nan 0.000 0.241 46 P C 0.968 178.092 177.300 -0.294 0.000 1.191 46 P CA 0.617 63.429 63.100 -0.480 0.000 0.771 46 P CB 0.047 31.273 31.700 -0.791 0.000 0.929 47 T N -4.082 110.358 114.554 -0.190 0.000 3.067 47 T HA 0.051 4.158 4.350 -0.405 0.000 0.261 47 T C 0.782 175.389 174.700 -0.156 0.000 1.110 47 T CA 0.452 62.466 62.100 -0.143 0.000 1.113 47 T CB -0.397 68.414 68.868 -0.095 0.000 0.917 47 T HN -0.074 nan 8.240 nan 0.000 0.499 48 E N 2.106 122.184 120.200 -0.204 0.000 2.136 48 E HA 0.269 4.376 4.350 -0.405 0.000 0.246 48 E C 0.070 176.517 176.600 -0.256 0.000 1.017 48 E CA -0.185 56.046 56.400 -0.282 0.000 0.883 48 E CB 0.652 30.093 29.700 -0.433 0.000 1.199 48 E HN 0.539 nan 8.360 nan 0.000 0.447 49 R N 0.557 120.934 120.500 -0.205 0.000 2.526 49 R HA -0.009 4.088 4.340 -0.405 0.000 0.223 49 R C 1.345 177.546 176.300 -0.166 0.000 1.250 49 R CA 0.373 56.368 56.100 -0.175 0.000 1.227 49 R CB -0.193 30.022 30.300 -0.142 0.000 1.109 49 R HN 0.209 nan 8.270 nan 0.000 0.499 50 S N -2.047 113.534 115.700 -0.198 0.000 2.578 50 S HA 0.164 4.391 4.470 -0.405 0.000 0.228 50 S C 0.356 174.876 174.600 -0.133 0.000 1.022 50 S CA -0.476 57.627 58.200 -0.161 0.000 0.967 50 S CB 0.821 63.917 63.200 -0.173 0.000 0.914 50 S HN -0.034 nan 8.310 nan 0.000 0.515 51 V N 1.391 121.207 119.914 -0.163 0.000 2.686 51 V HA 0.748 4.625 4.120 -0.405 0.000 0.306 51 V C 1.245 177.295 176.094 -0.074 0.000 1.065 51 V CA -0.386 61.849 62.300 -0.109 0.000 0.894 51 V CB 0.669 32.412 31.823 -0.133 0.000 1.004 51 V HN 0.535 nan 8.190 nan 0.000 0.424 52 G N 2.996 111.776 108.800 -0.034 0.000 2.684 52 G HA2 -0.358 3.359 3.960 -0.405 0.000 0.342 52 G HA3 -0.358 3.359 3.960 -0.405 0.000 0.342 52 G C 0.062 174.997 174.900 0.057 0.000 1.316 52 G CA 1.080 46.185 45.100 0.009 0.000 0.994 52 G HN 1.263 nan 8.290 nan 0.000 0.541 53 Y N 2.985 123.249 120.300 -0.060 0.000 2.805 53 Y HA 0.301 4.605 4.550 -0.411 0.000 0.331 53 Y C 1.682 177.540 175.900 -0.069 0.000 1.241 53 Y CA 1.119 59.187 58.100 -0.053 0.000 1.546 53 Y CB 0.113 38.550 38.460 -0.038 0.000 1.248 53 Y HN 2.050 nan 8.280 nan 0.000 0.559 54 G N 3.193 111.850 108.800 -0.239 0.000 2.217 54 G HA2 -0.225 3.491 3.960 -0.405 0.000 0.246 54 G HA3 -0.225 3.491 3.960 -0.405 0.000 0.246 54 G C 0.644 175.437 174.900 -0.178 0.000 0.990 54 G CA 0.021 44.925 45.100 -0.326 0.000 0.627 54 G HN 1.284 nan 8.290 nan 0.000 0.522 55 G N 0.259 108.987 108.800 -0.120 0.000 2.484 55 G HA2 0.432 4.149 3.960 -0.405 0.000 0.235 55 G HA3 0.432 4.149 3.960 -0.405 0.000 0.235 55 G C 0.398 175.226 174.900 -0.121 0.000 1.282 55 G CA -0.127 44.904 45.100 -0.116 0.000 0.857 55 G HN 0.625 nan 8.290 nan 0.000 0.571 56 R N 2.630 123.054 120.500 -0.126 0.000 2.442 56 R HA 0.182 4.279 4.340 -0.405 0.000 0.291 56 R C -1.808 174.389 176.300 -0.172 0.000 1.069 56 R CA -0.962 55.057 56.100 -0.135 0.000 1.022 56 R CB 0.524 30.746 30.300 -0.130 0.000 0.976 56 R HN 0.450 nan 8.270 nan 0.000 0.443 57 P HA 0.050 nan 4.420 nan 0.000 0.279 57 P C -0.928 176.195 177.300 -0.295 0.000 1.282 57 P CA -0.501 62.418 63.100 -0.301 0.000 0.788 57 P CB 0.447 31.861 31.700 -0.477 0.000 1.139 58 D N -1.180 119.059 120.400 -0.268 0.000 2.447 58 D HA 0.068 4.465 4.640 -0.405 0.000 0.265 58 D C 1.293 177.507 176.300 -0.142 0.000 1.250 58 D CA -0.554 53.334 54.000 -0.187 0.000 1.046 58 D CB 0.157 40.885 40.800 -0.119 0.000 1.095 58 D HN 0.356 nan 8.370 nan 0.000 0.555 59 R N -0.899 119.595 120.500 -0.011 0.000 2.200 59 R HA -0.120 3.977 4.340 -0.405 0.000 0.234 59 R C 0.297 176.884 176.300 0.478 0.000 1.127 59 R CA 1.319 57.577 56.100 0.263 0.000 0.989 59 R CB -0.500 29.990 30.300 0.316 0.000 0.869 59 R HN 0.268 nan 8.270 nan 0.000 0.459 60 D N -0.280 120.236 120.400 0.194 0.000 2.349 60 D HA 0.109 4.506 4.640 -0.405 0.000 0.215 60 D C 1.031 177.278 176.300 -0.089 0.000 1.016 60 D CA 1.113 55.224 54.000 0.184 0.000 0.870 60 D CB 0.702 41.541 40.800 0.064 0.000 0.917 60 D HN 0.517 nan 8.370 nan 0.000 0.524 61 G N 0.983 109.381 108.800 -0.669 0.000 2.141 61 G HA2 -0.288 3.429 3.960 -0.405 0.000 0.231 61 G HA3 -0.288 3.429 3.960 -0.405 0.000 0.231 61 G C 0.221 174.681 174.900 -0.733 0.000 0.984 61 G CA -0.414 43.743 45.100 -1.571 0.000 0.660 61 G HN 0.280 nan 8.290 nan 0.000 0.525 62 R N -0.400 119.844 120.500 -0.426 0.000 2.407 62 R HA 0.571 4.668 4.340 -0.405 0.000 0.303 62 R C -0.172 175.980 176.300 -0.246 0.000 0.981 62 R CA -0.722 55.219 56.100 -0.266 0.000 0.905 62 R CB 2.229 32.425 30.300 -0.174 0.000 1.099 62 R HN 0.055 nan 8.270 nan 0.000 0.459 63 V N 3.321 123.114 119.914 -0.203 0.000 2.320 63 V HA 0.155 4.031 4.120 -0.405 0.000 0.265 63 V C 0.202 176.203 176.094 -0.155 0.000 1.048 63 V CA -0.439 61.761 62.300 -0.166 0.000 0.865 63 V CB 0.787 32.539 31.823 -0.119 0.000 1.043 63 V HN 0.882 nan 8.190 nan 0.000 0.474 64 T N 4.352 118.822 114.554 -0.140 0.000 2.794 64 T HA 0.775 4.882 4.350 -0.405 0.000 0.280 64 T C -0.608 174.034 174.700 -0.097 0.000 0.987 64 T CA -0.641 61.384 62.100 -0.125 0.000 0.993 64 T CB 1.226 70.028 68.868 -0.110 0.000 0.939 64 T HN 0.282 nan 8.240 nan 0.000 0.449 65 L N 2.592 123.761 121.223 -0.089 0.000 2.331 65 L HA 0.646 4.743 4.340 -0.405 0.000 0.275 65 L C -0.574 176.262 176.870 -0.057 0.000 1.022 65 L CA -1.131 53.669 54.840 -0.067 0.000 0.812 65 L CB 1.504 43.526 42.059 -0.062 0.000 1.257 65 L HN 0.647 nan 8.230 nan 0.000 0.435 66 D N 1.975 122.351 120.400 -0.041 0.000 2.498 66 D HA 0.780 5.177 4.640 -0.405 0.000 0.247 66 D C -0.795 175.493 176.300 -0.020 0.000 1.070 66 D CA -0.217 53.764 54.000 -0.031 0.000 0.842 66 D CB 2.486 43.272 40.800 -0.023 0.000 1.361 66 D HN 0.667 nan 8.370 nan 0.000 0.484 67 A N 0.529 123.337 122.820 -0.020 0.000 2.594 67 A HA 0.692 4.769 4.320 -0.405 0.000 0.296 67 A C -0.970 176.607 177.584 -0.011 0.000 1.056 67 A CA -0.808 51.222 52.037 -0.010 0.000 0.693 67 A CB 0.966 19.957 19.000 -0.014 0.000 1.278 67 A HN 0.898 nan 8.150 nan 0.000 0.408 68 C N 0.672 119.970 119.300 -0.003 0.000 3.086 68 C HA 0.919 5.135 4.460 -0.405 0.000 0.311 68 C C -0.948 174.042 174.990 0.001 0.000 1.260 68 C CA -0.692 58.324 59.018 -0.004 0.000 1.426 68 C CB 0.403 28.138 27.740 -0.008 0.000 1.826 68 C HN 1.345 nan 8.230 nan 0.000 0.474 69 I N 2.393 122.964 120.570 0.000 0.000 2.828 69 I HA 0.793 4.720 4.170 -0.405 0.000 0.302 69 I C -0.989 175.122 176.117 -0.010 0.000 1.101 69 I CA -1.143 60.158 61.300 0.002 0.000 1.031 69 I CB 2.010 40.020 38.000 0.016 0.000 1.231 69 I HN 1.017 nan 8.210 nan 0.000 0.427 70 M N 6.103 125.690 119.600 -0.021 0.000 2.277 70 M HA 0.300 4.537 4.480 -0.405 0.000 0.282 70 M C -1.647 174.627 176.300 -0.043 0.000 1.074 70 M CA -0.565 54.708 55.300 -0.046 0.000 0.954 70 M CB 1.352 33.899 32.600 -0.088 0.000 1.672 70 M HN 0.703 nan 8.290 nan 0.000 0.471 71 D N 3.205 123.586 120.400 -0.032 0.000 2.496 71 D HA 0.112 4.509 4.640 -0.405 0.000 0.283 71 D C 0.649 176.931 176.300 -0.031 0.000 1.214 71 D CA 0.055 54.044 54.000 -0.018 0.000 1.089 71 D CB 0.217 41.021 40.800 0.005 0.000 1.141 71 D HN 0.645 nan 8.370 nan 0.000 0.580 72 E N -0.939 119.258 120.200 -0.005 0.000 2.481 72 E HA -0.108 3.999 4.350 -0.405 0.000 0.195 72 E C 0.049 176.675 176.600 0.043 0.000 1.047 72 E CA 0.301 56.704 56.400 0.005 0.000 0.867 72 E CB -0.450 29.258 29.700 0.013 0.000 0.858 72 E HN 0.353 nan 8.360 nan 0.000 0.513 73 N N -0.362 118.375 118.700 0.063 0.000 2.480 73 N HA 0.073 4.570 4.740 -0.405 0.000 0.281 73 N C -1.162 174.484 175.510 0.227 0.000 1.381 73 N CA -0.528 52.601 53.050 0.131 0.000 0.903 73 N CB -0.456 38.082 38.487 0.085 0.000 1.274 73 N HN 0.046 nan 8.380 nan 0.000 0.505 74 Y N -1.642 118.662 120.300 0.006 0.000 4.668 74 Y HA -0.309 3.998 4.550 -0.405 0.000 0.234 74 Y C -0.250 175.653 175.900 0.005 0.000 1.056 74 Y CA 0.329 58.432 58.100 0.005 0.000 2.025 74 Y CB -1.856 36.606 38.460 0.003 0.000 1.613 74 Y HN 0.286 nan 8.280 nan 0.000 0.653 75 N N 1.840 120.593 118.700 0.088 0.000 2.422 75 N HA 0.512 5.009 4.740 -0.405 0.000 0.264 75 N C 0.182 175.706 175.510 0.024 0.000 1.063 75 N CA 0.305 53.391 53.050 0.059 0.000 0.959 75 N CB 0.817 39.331 38.487 0.045 0.000 1.087 75 N HN 0.523 nan 8.380 nan 0.000 0.483 76 I N -1.945 118.641 120.570 0.027 0.000 2.846 76 I HA 0.897 4.824 4.170 -0.405 0.000 0.307 76 I C 0.123 176.246 176.117 0.010 0.000 1.053 76 I CA -1.149 60.156 61.300 0.008 0.000 1.050 76 I CB 2.391 40.394 38.000 0.006 0.000 1.239 76 I HN 0.336 nan 8.210 nan 0.000 0.439 77 G N 1.458 110.260 108.800 0.003 0.000 2.753 77 G HA2 0.571 4.287 3.960 -0.405 0.000 0.297 77 G HA3 0.571 4.287 3.960 -0.405 0.000 0.297 77 G C -1.561 173.335 174.900 -0.007 0.000 1.430 77 G CA -0.336 44.764 45.100 0.001 0.000 1.040 77 G HN 0.961 nan 8.290 nan 0.000 0.530 78 S N -0.402 115.286 115.700 -0.019 0.000 2.596 78 S HA 0.834 5.061 4.470 -0.405 0.000 0.270 78 S C -1.051 173.528 174.600 -0.036 0.000 1.155 78 S CA -0.030 58.156 58.200 -0.023 0.000 0.827 78 S CB 1.802 64.990 63.200 -0.020 0.000 1.130 78 S HN 2.119 nan 8.310 nan 0.000 0.467 79 V N -0.460 119.433 119.914 -0.035 0.000 2.851 79 V HA 1.024 4.901 4.120 -0.405 0.000 0.307 79 V C -0.410 175.659 176.094 -0.041 0.000 1.129 79 V CA -0.338 61.937 62.300 -0.041 0.000 0.932 79 V CB 0.877 32.673 31.823 -0.045 0.000 1.024 79 V HN 1.683 nan 8.190 nan 0.000 0.426 80 A N 2.068 124.862 122.820 -0.042 0.000 2.435 80 A HA 0.766 4.843 4.320 -0.405 0.000 0.304 80 A C 0.277 177.832 177.584 -0.049 0.000 1.064 80 A CA -0.037 51.975 52.037 -0.042 0.000 0.727 80 A CB 1.460 20.439 19.000 -0.036 0.000 1.284 80 A HN 2.526 nan 8.150 nan 0.000 0.415 81 C N 0.983 120.250 119.300 -0.055 0.000 4.056 81 C HA -0.131 4.086 4.460 -0.405 0.000 0.302 81 C C 0.403 175.344 174.990 -0.080 0.000 1.356 81 C CA 1.231 60.209 59.018 -0.066 0.000 2.074 81 C CB -2.648 25.059 27.740 -0.056 0.000 1.328 81 C HN 0.883 nan 8.230 nan 0.000 0.684 82 M N 1.414 120.960 119.600 -0.089 0.000 2.300 82 M HA 0.540 4.777 4.480 -0.405 0.000 0.348 82 M C 0.062 176.268 176.300 -0.157 0.000 1.151 82 M CA 0.143 55.381 55.300 -0.104 0.000 1.046 82 M CB 0.848 33.397 32.600 -0.086 0.000 1.647 82 M HN 0.493 nan 8.290 nan 0.000 0.451 83 E N 1.920 121.979 120.200 -0.233 0.000 2.244 83 E HA 0.353 4.460 4.350 -0.405 0.000 0.266 83 E C -0.550 175.798 176.600 -0.420 0.000 0.914 83 E CA -0.723 55.408 56.400 -0.448 0.000 0.794 83 E CB 1.049 30.292 29.700 -0.762 0.000 1.210 83 E HN 0.909 nan 8.360 nan 0.000 0.414 84 H N -0.690 118.358 119.070 -0.037 0.000 3.906 84 H HA -0.167 4.372 4.556 -0.028 0.000 0.179 84 H C -0.095 175.210 175.328 -0.038 0.000 0.941 84 H CA 0.824 56.852 56.048 -0.034 0.000 1.232 84 H CB -1.198 28.548 29.762 -0.026 0.000 1.037 84 H HN 0.347 nan 8.280 nan 0.000 0.362 85 I N 2.183 122.765 120.570 0.019 0.000 2.312 85 I HA 0.112 4.039 4.170 -0.405 0.000 0.290 85 I C 1.666 177.762 176.117 -0.034 0.000 1.008 85 I CA -0.203 61.086 61.300 -0.018 0.000 1.226 85 I CB 1.572 39.514 38.000 -0.095 0.000 1.371 85 I HN 0.042 nan 8.210 nan 0.000 0.468 86 K N 4.752 125.140 120.400 -0.020 0.000 2.097 86 K HA -0.025 4.052 4.320 -0.405 0.000 0.206 86 K C 0.207 176.804 176.600 -0.006 0.000 1.049 86 K CA 1.076 57.352 56.287 -0.018 0.000 0.933 86 K CB 0.333 32.799 32.500 -0.057 0.000 0.717 86 K HN 0.552 nan 8.250 nan 0.000 0.442 87 N N 1.403 120.096 118.700 -0.011 0.000 2.898 87 N HA 0.116 4.613 4.740 -0.405 0.000 0.245 87 N C -2.280 173.171 175.510 -0.099 0.000 1.185 87 N CA -1.090 51.953 53.050 -0.011 0.000 0.879 87 N CB 1.597 40.122 38.487 0.063 0.000 1.157 87 N HN 0.118 nan 8.380 nan 0.000 0.503 88 P HA -0.084 nan 4.420 nan 0.000 0.221 88 P C 1.575 178.820 177.300 -0.091 0.000 1.150 88 P CA 0.314 63.339 63.100 -0.126 0.000 0.800 88 P CB 0.668 32.320 31.700 -0.081 0.000 0.787 89 I N 0.260 120.808 120.570 -0.038 0.000 2.361 89 I HA -0.181 3.746 4.170 -0.405 0.000 0.251 89 I C 2.001 178.126 176.117 0.014 0.000 1.133 89 I CA 1.588 62.887 61.300 -0.002 0.000 1.413 89 I CB -0.668 37.347 38.000 0.025 0.000 1.073 89 I HN -0.167 nan 8.210 nan 0.000 0.424 90 S N -0.823 114.885 115.700 0.014 0.000 2.414 90 S HA -0.036 4.191 4.470 -0.405 0.000 0.227 90 S C 2.021 176.656 174.600 0.059 0.000 1.022 90 S CA 1.089 59.356 58.200 0.111 0.000 0.958 90 S CB -0.174 63.197 63.200 0.285 0.000 0.797 90 S HN 0.328 nan 8.310 nan 0.000 0.493 91 V N 2.175 121.937 119.914 -0.253 0.000 2.427 91 V HA -0.138 3.739 4.120 -0.405 0.000 0.248 91 V C 2.637 178.758 176.094 0.045 0.000 1.051 91 V CA 1.588 63.732 62.300 -0.260 0.000 1.048 91 V CB -1.154 30.433 31.823 -0.393 0.000 0.666 91 V HN 0.521 nan 8.190 nan 0.000 0.456 92 A N 0.108 122.928 122.820 -0.000 0.000 1.933 92 A HA -0.245 3.832 4.320 -0.405 0.000 0.218 92 A C 2.419 180.035 177.584 0.054 0.000 1.175 92 A CA 2.005 54.053 52.037 0.018 0.000 0.628 92 A CB -0.533 18.466 19.000 -0.001 0.000 0.814 92 A HN 0.483 nan 8.150 nan 0.000 0.444 93 R N -0.531 120.018 120.500 0.082 0.000 2.115 93 R HA -0.011 4.086 4.340 -0.405 0.000 0.226 93 R C 2.228 178.617 176.300 0.148 0.000 1.100 93 R CA 1.190 57.349 56.100 0.098 0.000 0.980 93 R CB -0.325 30.036 30.300 0.101 0.000 0.875 93 R HN 0.438 nan 8.270 nan 0.000 0.445 94 A N 0.191 123.155 122.820 0.240 0.000 1.930 94 A HA -0.077 4.000 4.320 -0.405 0.000 0.217 94 A C 2.160 179.963 177.584 0.366 0.000 1.175 94 A CA 1.320 53.580 52.037 0.373 0.000 0.627 94 A CB -0.382 18.953 19.000 0.558 0.000 0.815 94 A HN 0.213 nan 8.150 nan 0.000 0.443 95 V N -0.215 119.810 119.914 0.185 0.000 2.515 95 V HA -0.267 3.610 4.120 -0.405 0.000 0.250 95 V C 2.539 178.605 176.094 -0.046 0.000 1.058 95 V CA 2.120 64.333 62.300 -0.144 0.000 1.064 95 V CB -0.592 31.105 31.823 -0.210 0.000 0.675 95 V HN 0.735 nan 8.190 nan 0.000 0.461 96 M N -0.154 119.460 119.600 0.023 0.000 2.156 96 M HA -0.158 4.079 4.480 -0.405 0.000 0.264 96 M C 2.005 178.326 176.300 0.036 0.000 1.067 96 M CA 1.931 57.246 55.300 0.024 0.000 1.131 96 M CB 0.032 32.653 32.600 0.034 0.000 1.368 96 M HN 0.390 nan 8.290 nan 0.000 0.416 97 E N -0.415 119.826 120.200 0.068 0.000 2.251 97 E HA -0.007 4.100 4.350 -0.405 0.000 0.194 97 E C 0.771 177.417 176.600 0.077 0.000 0.964 97 E CA 0.383 56.824 56.400 0.067 0.000 0.868 97 E CB 0.325 30.070 29.700 0.076 0.000 0.828 97 E HN 0.408 nan 8.360 nan 0.000 0.481 98 K N 0.920 121.397 120.400 0.129 0.000 2.514 98 K HA 0.257 4.334 4.320 -0.405 0.000 0.207 98 K C -0.170 176.503 176.600 0.122 0.000 1.035 98 K CA 0.160 56.541 56.287 0.157 0.000 1.113 98 K CB 1.494 34.151 32.500 0.261 0.000 0.846 98 K HN -0.103 nan 8.250 nan 0.000 0.491 99 T N 1.826 116.383 114.554 0.004 0.000 2.923 99 T HA 0.225 4.332 4.350 -0.405 0.000 0.311 99 T C -2.400 172.207 174.700 -0.155 0.000 1.183 99 T CA -0.979 61.054 62.100 -0.111 0.000 1.020 99 T CB 2.509 71.215 68.868 -0.270 0.000 1.165 99 T HN -0.124 nan 8.240 nan 0.000 0.482 100 P HA 0.111 nan 4.420 nan 0.000 0.245 100 P C -0.001 177.099 177.300 -0.333 0.000 1.212 100 P CA 0.387 63.301 63.100 -0.311 0.000 0.774 100 P CB 0.265 31.740 31.700 -0.374 0.000 0.999 101 H N -0.455 118.570 119.070 -0.074 0.000 2.649 101 H HA 0.309 4.622 4.556 -0.405 0.000 0.337 101 H C 1.282 176.561 175.328 -0.081 0.000 1.282 101 H CA -0.475 55.526 56.048 -0.078 0.000 1.333 101 H CB 1.753 31.452 29.762 -0.104 0.000 1.787 101 H HN -0.231 nan 8.280 nan 0.000 0.632 102 V N -2.664 117.298 119.914 0.081 0.000 3.497 102 V HA 0.366 4.243 4.120 -0.405 0.000 0.272 102 V C 0.511 176.597 176.094 -0.014 0.000 1.474 102 V CA 0.111 62.421 62.300 0.016 0.000 1.025 102 V CB 0.609 32.446 31.823 0.023 0.000 0.820 102 V HN 0.471 nan 8.190 nan 0.000 0.437 103 M N 1.556 121.140 119.600 -0.027 0.000 2.271 103 M HA 0.645 4.882 4.480 -0.405 0.000 0.285 103 M C -2.429 173.821 176.300 -0.083 0.000 1.059 103 M CA -0.478 54.791 55.300 -0.052 0.000 0.940 103 M CB 2.339 34.915 32.600 -0.041 0.000 1.636 103 M HN 0.178 nan 8.290 nan 0.000 0.460 104 L N 5.428 126.601 121.223 -0.084 0.000 2.370 104 L HA 0.925 5.021 4.340 -0.405 0.000 0.266 104 L C -0.697 176.138 176.870 -0.058 0.000 1.002 104 L CA -1.068 53.720 54.840 -0.086 0.000 0.818 104 L CB 2.154 44.152 42.059 -0.103 0.000 1.325 104 L HN 0.645 nan 8.230 nan 0.000 0.418 105 V N -1.329 118.554 119.914 -0.051 0.000 3.160 105 V HA 0.993 4.870 4.120 -0.405 0.000 0.310 105 V C 0.363 176.438 176.094 -0.033 0.000 1.181 105 V CA 0.226 62.502 62.300 -0.041 0.000 1.047 105 V CB 1.167 32.964 31.823 -0.042 0.000 1.068 105 V HN 0.991 nan 8.190 nan 0.000 0.441 106 G N 1.693 110.472 108.800 -0.036 0.000 2.614 106 G HA2 -0.302 3.414 3.960 -0.405 0.000 0.303 106 G HA3 -0.302 3.414 3.960 -0.405 0.000 0.303 106 G C 0.314 175.202 174.900 -0.020 0.000 1.270 106 G CA 1.034 46.114 45.100 -0.033 0.000 0.988 106 G HN 1.082 nan 8.290 nan 0.000 0.551 107 D N 0.827 121.223 120.400 -0.007 0.000 2.144 107 D HA -0.021 4.376 4.640 -0.405 0.000 0.199 107 D C 2.547 178.865 176.300 0.031 0.000 0.984 107 D CA 2.011 56.019 54.000 0.013 0.000 0.834 107 D CB -1.082 39.729 40.800 0.018 0.000 0.955 107 D HN 0.750 nan 8.370 nan 0.000 0.465 108 G N 0.712 109.526 108.800 0.024 0.000 2.462 108 G HA2 -0.173 3.544 3.960 -0.405 0.000 0.220 108 G HA3 -0.173 3.544 3.960 -0.405 0.000 0.220 108 G C 1.666 176.612 174.900 0.076 0.000 1.121 108 G CA 1.124 46.250 45.100 0.043 0.000 0.758 108 G HN 0.414 nan 8.290 nan 0.000 0.559 109 A N 0.391 123.240 122.820 0.049 0.000 1.872 109 A HA 0.174 4.251 4.320 -0.405 0.000 0.214 109 A C 2.313 179.961 177.584 0.108 0.000 1.187 109 A CA 1.500 53.580 52.037 0.070 0.000 0.614 109 A CB -0.451 18.553 19.000 0.007 0.000 0.826 109 A HN 0.429 nan 8.150 nan 0.000 0.442 110 L N 0.296 121.554 121.223 0.058 0.000 2.017 110 L HA -0.152 3.945 4.340 -0.405 0.000 0.208 110 L C 2.208 179.129 176.870 0.086 0.000 1.073 110 L CA 2.419 57.293 54.840 0.056 0.000 0.745 110 L CB -0.700 41.390 42.059 0.050 0.000 0.894 110 L HN 0.530 nan 8.230 nan 0.000 0.432 111 E N -0.837 119.422 120.200 0.098 0.000 2.033 111 E HA -0.318 3.789 4.350 -0.405 0.000 0.199 111 E C 2.099 178.775 176.600 0.127 0.000 1.011 111 E CA 1.958 58.418 56.400 0.100 0.000 0.815 111 E CB -0.558 29.202 29.700 0.100 0.000 0.755 111 E HN 0.568 nan 8.360 nan 0.000 0.451 112 F N 1.621 121.598 119.950 0.044 0.000 2.095 112 F HA -0.210 4.065 4.527 -0.419 0.000 0.298 112 F C 2.243 178.104 175.800 0.101 0.000 1.104 112 F CA 1.482 59.519 58.000 0.062 0.000 1.232 112 F CB -0.464 38.567 39.000 0.052 0.000 0.987 112 F HN -0.040 nan 8.300 nan 0.000 0.475 113 A N 1.127 123.948 122.820 0.002 0.000 1.873 113 A HA -0.207 3.870 4.320 -0.405 0.000 0.218 113 A C 2.340 179.984 177.584 0.101 0.000 1.193 113 A CA 2.211 54.231 52.037 -0.027 0.000 0.629 113 A CB -1.380 17.585 19.000 -0.058 0.000 0.826 113 A HN 0.530 nan 8.150 nan 0.000 0.447 114 L N 0.360 121.616 121.223 0.054 0.000 2.046 114 L HA -0.187 3.910 4.340 -0.405 0.000 0.208 114 L C 2.939 179.793 176.870 -0.028 0.000 1.077 114 L CA 1.594 56.461 54.840 0.044 0.000 0.747 114 L CB -0.542 41.538 42.059 0.035 0.000 0.896 114 L HN 0.636 nan 8.230 nan 0.000 0.432 115 S N -1.148 114.506 115.700 -0.076 0.000 2.469 115 S HA -0.182 4.044 4.470 -0.405 0.000 0.238 115 S C 1.752 176.247 174.600 -0.175 0.000 0.998 115 S CA 0.836 58.972 58.200 -0.106 0.000 0.957 115 S CB -0.148 63.001 63.200 -0.084 0.000 0.764 115 S HN 0.430 nan 8.310 nan 0.000 0.514 116 Q N 0.147 119.808 119.800 -0.231 0.000 2.282 116 Q HA 0.282 4.379 4.340 -0.405 0.000 0.206 116 Q C 1.287 177.108 176.000 -0.299 0.000 0.878 116 Q CA 0.624 56.272 55.803 -0.259 0.000 0.944 116 Q CB 0.613 29.183 28.738 -0.281 0.000 1.100 116 Q HN 0.809 nan 8.270 nan 0.000 0.509 117 G N 0.688 109.359 108.800 -0.215 0.000 2.159 117 G HA2 -0.235 3.482 3.960 -0.405 0.000 0.227 117 G HA3 -0.235 3.482 3.960 -0.405 0.000 0.227 117 G C -0.213 174.515 174.900 -0.286 0.000 0.986 117 G CA -0.452 44.500 45.100 -0.247 0.000 0.651 117 G HN 0.228 nan 8.290 nan 0.000 0.523 118 F N 1.533 121.428 119.950 -0.092 0.000 2.456 118 F HA 0.499 4.789 4.527 -0.394 0.000 0.358 118 F C 0.994 176.762 175.800 -0.053 0.000 1.095 118 F CA -0.015 57.946 58.000 -0.066 0.000 1.216 118 F CB 1.028 39.992 39.000 -0.062 0.000 1.125 118 F HN 0.090 nan 8.300 nan 0.000 0.549 119 K N 2.923 123.395 120.400 0.119 0.000 2.202 119 K HA 0.222 4.299 4.320 -0.405 0.000 0.264 119 K C -0.530 176.105 176.600 0.058 0.000 1.010 119 K CA -0.711 55.606 56.287 0.049 0.000 0.940 119 K CB 0.744 33.247 32.500 0.006 0.000 0.983 119 K HN 0.581 nan 8.250 nan 0.000 0.475 120 K N 2.714 123.127 120.400 0.021 0.000 2.234 120 K HA 0.143 4.220 4.320 -0.405 0.000 0.277 120 K C -1.187 175.400 176.600 -0.023 0.000 1.038 120 K CA -0.226 56.071 56.287 0.016 0.000 0.888 120 K CB 0.871 33.358 32.500 -0.023 0.000 1.091 120 K HN 0.554 nan 8.250 nan 0.000 0.467 121 E N 2.275 122.471 120.200 -0.006 0.000 2.392 121 E HA 0.135 4.242 4.350 -0.405 0.000 0.269 121 E C -1.296 175.302 176.600 -0.003 0.000 0.924 121 E CA -1.258 55.114 56.400 -0.047 0.000 0.784 121 E CB 1.226 30.860 29.700 -0.110 0.000 1.292 121 E HN 0.385 nan 8.360 nan 0.000 0.447 122 N N 1.821 120.511 118.700 -0.016 0.000 2.439 122 N HA 0.100 4.597 4.740 -0.405 0.000 0.243 122 N C 0.016 175.585 175.510 0.098 0.000 1.088 122 N CA 0.005 53.085 53.050 0.050 0.000 0.940 122 N CB 0.330 38.838 38.487 0.034 0.000 1.180 122 N HN 0.537 nan 8.380 nan 0.000 0.505 123 L N 1.838 123.139 121.223 0.130 0.000 2.552 123 L HA 0.119 4.215 4.340 -0.405 0.000 0.227 123 L C 0.556 177.548 176.870 0.204 0.000 1.146 123 L CA 0.027 55.004 54.840 0.229 0.000 0.858 123 L CB -0.226 41.911 42.059 0.130 0.000 0.969 123 L HN 0.431 nan 8.230 nan 0.000 0.451 124 L N 1.666 122.955 121.223 0.111 0.000 2.268 124 L HA 0.225 4.321 4.340 -0.405 0.000 0.289 124 L C 0.648 177.548 176.870 0.051 0.000 1.064 124 L CA -0.057 54.801 54.840 0.030 0.000 0.824 124 L CB 0.715 42.759 42.059 -0.025 0.000 1.202 124 L HN 0.042 nan 8.230 nan 0.000 0.433 125 T N 1.810 116.360 114.554 -0.007 0.000 2.910 125 T HA 0.481 4.588 4.350 -0.405 0.000 0.293 125 T C 1.400 176.097 174.700 -0.004 0.000 1.015 125 T CA -0.227 61.856 62.100 -0.028 0.000 1.094 125 T CB 1.368 70.140 68.868 -0.160 0.000 0.968 125 T HN 0.699 nan 8.240 nan 0.000 0.521 126 A N 0.768 123.596 122.820 0.013 0.000 2.032 126 A HA -0.143 3.933 4.320 -0.405 0.000 0.221 126 A C 2.242 179.842 177.584 0.027 0.000 1.165 126 A CA 1.864 53.919 52.037 0.030 0.000 0.645 126 A CB -0.928 18.089 19.000 0.028 0.000 0.807 126 A HN 1.023 nan 8.150 nan 0.000 0.453 127 E N -0.470 119.729 120.200 -0.003 0.000 2.107 127 E HA -0.098 4.008 4.350 -0.405 0.000 0.191 127 E C 1.986 178.593 176.600 0.010 0.000 0.982 127 E CA 1.157 57.554 56.400 -0.004 0.000 0.809 127 E CB -0.025 29.653 29.700 -0.037 0.000 0.756 127 E HN 0.551 nan 8.360 nan 0.000 0.459 128 S N 0.516 116.212 115.700 -0.007 0.000 2.414 128 S HA -0.117 4.110 4.470 -0.405 0.000 0.227 128 S C 1.738 176.390 174.600 0.088 0.000 1.022 128 S CA 0.809 59.012 58.200 0.006 0.000 0.958 128 S CB -0.071 63.097 63.200 -0.054 0.000 0.797 128 S HN 0.347 nan 8.310 nan 0.000 0.493 129 E N 0.963 121.222 120.200 0.097 0.000 2.106 129 E HA -0.168 3.938 4.350 -0.405 0.000 0.192 129 E C 1.605 178.379 176.600 0.289 0.000 0.984 129 E CA 0.866 57.392 56.400 0.211 0.000 0.806 129 E CB 0.107 29.898 29.700 0.151 0.000 0.750 129 E HN 0.113 nan 8.360 nan 0.000 0.458 130 K N 0.820 121.318 120.400 0.165 0.000 2.031 130 K HA -0.145 3.932 4.320 -0.405 0.000 0.205 130 K C 2.018 178.696 176.600 0.131 0.000 1.049 130 K CA 1.250 57.612 56.287 0.125 0.000 0.939 130 K CB -0.478 32.066 32.500 0.072 0.000 0.717 130 K HN 0.278 nan 8.250 nan 0.000 0.438 131 E N -0.377 119.901 120.200 0.129 0.000 2.160 131 E HA -0.210 3.897 4.350 -0.405 0.000 0.195 131 E C 1.823 178.550 176.600 0.212 0.000 0.991 131 E CA 1.000 57.477 56.400 0.128 0.000 0.810 131 E CB -0.137 29.615 29.700 0.086 0.000 0.742 131 E HN 0.352 nan 8.360 nan 0.000 0.466 132 W N 1.726 123.059 121.300 0.054 0.000 2.380 132 W HA -0.126 4.309 4.660 -0.375 0.000 0.317 132 W C 1.839 178.475 176.519 0.195 0.000 1.196 132 W CA 1.680 59.082 57.345 0.096 0.000 1.307 132 W CB -0.281 29.202 29.460 0.039 0.000 1.157 132 W HN -0.151 nan 8.180 nan 0.000 0.483 133 K N -0.029 120.318 120.400 -0.089 0.000 2.113 133 K HA -0.281 3.796 4.320 -0.405 0.000 0.208 133 K C 1.823 178.316 176.600 -0.178 0.000 1.047 133 K CA 2.038 58.121 56.287 -0.340 0.000 0.928 133 K CB -0.465 31.954 32.500 -0.134 0.000 0.716 133 K HN 0.150 nan 8.250 nan 0.000 0.446 134 E N 0.404 120.588 120.200 -0.027 0.000 2.110 134 E HA -0.209 3.897 4.350 -0.405 0.000 0.193 134 E C 1.643 178.253 176.600 0.018 0.000 0.988 134 E CA 1.304 57.704 56.400 -0.001 0.000 0.804 134 E CB -0.265 29.463 29.700 0.047 0.000 0.745 134 E HN 0.420 nan 8.360 nan 0.000 0.458 135 W N 0.360 121.590 121.300 -0.117 0.000 2.388 135 W HA -0.051 4.369 4.660 -0.400 0.000 0.294 135 W C 1.636 178.066 176.519 -0.149 0.000 1.212 135 W CA 1.189 58.478 57.345 -0.093 0.000 1.271 135 W CB -0.294 29.150 29.460 -0.025 0.000 1.126 135 W HN 0.091 nan 8.180 nan 0.000 0.535 136 L N 1.140 122.248 121.223 -0.190 0.000 2.089 136 L HA -0.336 3.761 4.340 -0.405 0.000 0.213 136 L C 2.741 179.342 176.870 -0.448 0.000 1.079 136 L CA 1.600 56.180 54.840 -0.434 0.000 0.758 136 L CB -0.784 41.006 42.059 -0.449 0.000 0.891 136 L HN -0.053 nan 8.230 nan 0.000 0.433 137 K N -0.892 119.316 120.400 -0.320 0.000 2.001 137 K HA -0.241 3.836 4.320 -0.405 0.000 0.214 137 K C 2.112 178.538 176.600 -0.289 0.000 1.050 137 K CA 2.244 58.382 56.287 -0.249 0.000 0.934 137 K CB -0.731 31.668 32.500 -0.169 0.000 0.718 137 K HN 0.277 nan 8.250 nan 0.000 0.443 138 T N 0.183 114.533 114.554 -0.340 0.000 2.951 138 T HA -0.052 4.054 4.350 -0.405 0.000 0.268 138 T C 0.765 175.190 174.700 -0.457 0.000 1.073 138 T CA 1.117 63.020 62.100 -0.327 0.000 1.134 138 T CB 0.101 68.811 68.868 -0.263 0.000 0.884 138 T HN 0.438 nan 8.240 nan 0.000 0.479 139 S N 0.000 115.219 115.700 -0.802 0.000 2.498 139 S HA 0.000 4.227 4.470 -0.405 0.000 0.327 139 S CA 0.000 57.653 58.200 -0.911 0.000 1.107 139 S CB 0.000 62.700 63.200 -0.834 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517