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 1myg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.873 174.900 -0.044 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 L N 1.791 122.932 121.223 -0.137 0.000 2.344 2 L HA 0.736 5.076 4.340 -0.001 0.000 0.272 2 L C 1.302 178.091 176.870 -0.136 0.000 1.035 2 L CA -0.480 54.169 54.840 -0.318 0.000 0.807 2 L CB 1.849 43.315 42.059 -0.988 0.000 1.237 2 L HN 0.759 nan 8.230 nan 0.000 0.442 3 S N -0.496 115.138 115.700 -0.111 0.000 2.641 3 S HA 0.162 4.631 4.470 -0.001 0.000 0.261 3 S C 0.505 175.157 174.600 0.086 0.000 1.257 3 S CA -0.516 57.689 58.200 0.009 0.000 0.983 3 S CB 0.525 63.719 63.200 -0.010 0.000 0.990 3 S HN 0.592 nan 8.310 nan 0.000 0.572 4 D N 0.986 121.464 120.400 0.130 0.000 2.178 4 D HA 0.044 4.684 4.640 -0.001 0.000 0.202 4 D C 2.108 178.495 176.300 0.145 0.000 0.974 4 D CA 1.523 55.634 54.000 0.185 0.000 0.841 4 D CB -1.041 39.833 40.800 0.123 0.000 0.953 4 D HN 0.738 nan 8.370 nan 0.000 0.478 5 G N 0.727 109.570 108.800 0.071 0.000 2.418 5 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 5 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 5 G C 1.539 176.451 174.900 0.019 0.000 1.158 5 G CA 0.543 45.668 45.100 0.042 0.000 0.771 5 G HN 0.280 nan 8.290 nan 0.000 0.545 6 E N -0.387 119.788 120.200 -0.042 0.000 2.031 6 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 6 E C 2.209 178.730 176.600 -0.132 0.000 0.994 6 E CA 0.887 57.200 56.400 -0.146 0.000 0.800 6 E CB -0.252 29.278 29.700 -0.284 0.000 0.752 6 E HN 0.678 nan 8.360 nan 0.000 0.447 7 W N 1.073 122.373 121.300 -0.001 0.000 2.321 7 W HA -0.248 4.411 4.660 -0.001 0.000 0.306 7 W C 2.701 179.225 176.519 0.009 0.000 1.217 7 W CA 0.649 57.991 57.345 -0.005 0.000 1.257 7 W CB -0.027 29.422 29.460 -0.017 0.000 1.145 7 W HN 0.153 nan 8.180 nan 0.000 0.509 8 Q N 0.413 120.356 119.800 0.237 0.000 2.050 8 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 8 Q C 2.082 178.156 176.000 0.124 0.000 0.980 8 Q CA 1.735 57.630 55.803 0.155 0.000 0.840 8 Q CB -0.905 27.895 28.738 0.104 0.000 0.898 8 Q HN 0.342 nan 8.270 nan 0.000 0.424 9 L N -0.869 120.407 121.223 0.088 0.000 2.046 9 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 9 L C 2.277 179.218 176.870 0.117 0.000 1.077 9 L CA 1.000 55.884 54.840 0.074 0.000 0.747 9 L CB -0.603 41.472 42.059 0.027 0.000 0.896 9 L HN 0.105 nan 8.230 nan 0.000 0.432 10 V N 0.327 120.316 119.914 0.124 0.000 2.233 10 V HA -0.323 3.797 4.120 -0.001 0.000 0.247 10 V C 2.391 178.628 176.094 0.238 0.000 1.050 10 V CA 1.912 64.318 62.300 0.177 0.000 1.010 10 V CB -0.460 31.461 31.823 0.162 0.000 0.637 10 V HN 0.361 nan 8.190 nan 0.000 0.444 11 L N 0.082 121.445 121.223 0.234 0.000 2.131 11 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 11 L C 2.414 179.398 176.870 0.189 0.000 1.092 11 L CA 1.280 56.251 54.840 0.219 0.000 0.759 11 L CB -0.821 41.337 42.059 0.164 0.000 0.903 11 L HN 0.394 nan 8.230 nan 0.000 0.435 12 N N 0.228 119.014 118.700 0.145 0.000 2.080 12 N HA -0.152 4.587 4.740 -0.001 0.000 0.189 12 N C 1.943 177.493 175.510 0.066 0.000 1.036 12 N CA 1.799 54.904 53.050 0.093 0.000 0.846 12 N CB -0.575 37.958 38.487 0.077 0.000 1.015 12 N HN 0.342 nan 8.380 nan 0.000 0.423 13 V N -1.739 118.240 119.914 0.109 0.000 2.427 13 V HA -0.076 4.043 4.120 -0.001 0.000 0.248 13 V C 2.052 178.136 176.094 -0.017 0.000 1.051 13 V CA 1.151 63.479 62.300 0.047 0.000 1.048 13 V CB -0.910 31.010 31.823 0.161 0.000 0.666 13 V HN 0.380 nan 8.190 nan 0.000 0.456 14 W N 1.928 123.181 121.300 -0.079 0.000 2.350 14 W HA -0.094 4.566 4.660 -0.000 0.000 0.289 14 W C 2.187 178.622 176.519 -0.141 0.000 1.215 14 W CA 2.020 59.299 57.345 -0.111 0.000 1.236 14 W CB -0.475 28.955 29.460 -0.050 0.000 1.130 14 W HN 0.447 nan 8.180 nan 0.000 0.541 15 G N 0.898 109.654 108.800 -0.074 0.000 2.442 15 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.219 15 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.219 15 G C 1.560 176.293 174.900 -0.278 0.000 1.141 15 G CA 0.886 45.906 45.100 -0.134 0.000 0.763 15 G HN 0.069 nan 8.290 nan 0.000 0.554 16 K N 0.276 120.451 120.400 -0.374 0.000 2.116 16 K HA 0.106 4.426 4.320 -0.001 0.000 0.203 16 K C 2.594 178.795 176.600 -0.665 0.000 1.052 16 K CA 0.414 56.420 56.287 -0.469 0.000 0.952 16 K CB -0.905 31.169 32.500 -0.710 0.000 0.729 16 K HN 0.282 nan 8.250 nan 0.000 0.446 17 V N 2.078 121.410 119.914 -0.969 0.000 2.427 17 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 17 V C 1.897 177.488 176.094 -0.839 0.000 1.051 17 V CA 1.588 63.089 62.300 -1.332 0.000 1.048 17 V CB -0.485 30.292 31.823 -1.744 0.000 0.666 17 V HN 0.373 nan 8.190 nan 0.000 0.456 18 E N 0.563 120.352 120.200 -0.685 0.000 2.338 18 E HA -0.102 4.247 4.350 -0.001 0.000 0.197 18 E C 2.080 178.554 176.600 -0.210 0.000 1.007 18 E CA 0.987 57.169 56.400 -0.364 0.000 0.849 18 E CB -0.223 29.350 29.700 -0.211 0.000 0.774 18 E HN 0.613 nan 8.360 nan 0.000 0.506 19 A N 1.279 123.980 122.820 -0.198 0.000 2.206 19 A HA -0.074 4.246 4.320 -0.001 0.000 0.211 19 A C 0.751 178.304 177.584 -0.052 0.000 1.158 19 A CA 0.680 52.658 52.037 -0.097 0.000 0.761 19 A CB 0.343 19.302 19.000 -0.068 0.000 0.801 19 A HN 0.088 nan 8.150 nan 0.000 0.473 20 D N -1.421 118.946 120.400 -0.054 0.000 3.250 20 D HA 0.190 4.830 4.640 -0.001 0.000 0.252 20 D C 0.630 176.963 176.300 0.055 0.000 1.342 20 D CA -0.158 53.871 54.000 0.047 0.000 0.807 20 D CB -0.070 40.816 40.800 0.143 0.000 1.449 20 D HN -0.131 nan 8.370 nan 0.000 0.610 21 V N 1.173 121.059 119.914 -0.046 0.000 2.261 21 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 21 V C 2.683 178.774 176.094 -0.006 0.000 1.047 21 V CA 2.246 64.503 62.300 -0.072 0.000 1.015 21 V CB -0.754 31.029 31.823 -0.066 0.000 0.642 21 V HN 0.523 nan 8.190 nan 0.000 0.446 22 A N 0.506 123.324 122.820 -0.003 0.000 1.940 22 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 22 A C 2.398 179.972 177.584 -0.017 0.000 1.176 22 A CA 2.035 54.068 52.037 -0.007 0.000 0.631 22 A CB -1.294 17.704 19.000 -0.004 0.000 0.814 22 A HN 0.549 nan 8.150 nan 0.000 0.446 23 G N -0.855 107.935 108.800 -0.016 0.000 2.480 23 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.216 23 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.216 23 G C 1.380 176.207 174.900 -0.120 0.000 1.200 23 G CA 1.419 46.478 45.100 -0.069 0.000 0.782 23 G HN 0.688 nan 8.290 nan 0.000 0.554 24 H N 0.115 119.119 119.070 -0.111 0.000 2.389 24 H HA 0.082 4.638 4.556 -0.001 0.000 0.299 24 H C 2.791 178.046 175.328 -0.122 0.000 1.081 24 H CA 1.119 57.090 56.048 -0.127 0.000 1.345 24 H CB -0.384 29.274 29.762 -0.172 0.000 1.393 24 H HN 0.373 nan 8.280 nan 0.000 0.520 25 G N 0.029 108.834 108.800 0.007 0.000 2.402 25 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 25 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 25 G C 1.580 176.421 174.900 -0.098 0.000 1.162 25 G CA 0.718 45.792 45.100 -0.043 0.000 0.777 25 G HN 0.425 nan 8.290 nan 0.000 0.539 26 Q N 0.230 119.973 119.800 -0.094 0.000 2.030 26 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 26 Q C 2.418 178.325 176.000 -0.155 0.000 0.986 26 Q CA 1.695 57.421 55.803 -0.128 0.000 0.843 26 Q CB -0.187 28.491 28.738 -0.099 0.000 0.904 26 Q HN 0.620 nan 8.270 nan 0.000 0.420 27 E N -0.285 119.829 120.200 -0.143 0.000 2.110 27 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 27 E C 2.169 178.676 176.600 -0.154 0.000 0.988 27 E CA 1.249 57.559 56.400 -0.149 0.000 0.804 27 E CB 0.001 29.605 29.700 -0.159 0.000 0.745 27 E HN 0.234 nan 8.360 nan 0.000 0.458 28 V N 1.841 121.672 119.914 -0.139 0.000 2.295 28 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 28 V C 2.386 178.326 176.094 -0.256 0.000 1.049 28 V CA 1.511 63.725 62.300 -0.142 0.000 1.024 28 V CB -0.429 31.339 31.823 -0.091 0.000 0.648 28 V HN 0.237 nan 8.190 nan 0.000 0.447 29 L N -0.898 120.117 121.223 -0.348 0.000 2.093 29 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 29 L C 2.316 178.756 176.870 -0.716 0.000 1.085 29 L CA 1.407 55.822 54.840 -0.708 0.000 0.755 29 L CB -0.409 41.216 42.059 -0.724 0.000 0.904 29 L HN 0.279 nan 8.230 nan 0.000 0.435 30 I N -0.844 119.509 120.570 -0.362 0.000 2.163 30 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 30 I C 2.775 178.805 176.117 -0.146 0.000 1.085 30 I CA 0.999 62.185 61.300 -0.190 0.000 1.347 30 I CB -0.363 37.566 38.000 -0.118 0.000 1.044 30 I HN 0.246 nan 8.210 nan 0.000 0.408 31 R N 0.416 120.826 120.500 -0.150 0.000 2.083 31 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 31 R C 2.283 178.535 176.300 -0.080 0.000 1.137 31 R CA 1.460 57.503 56.100 -0.094 0.000 0.951 31 R CB -1.188 29.067 30.300 -0.075 0.000 0.851 31 R HN 0.295 nan 8.270 nan 0.000 0.434 32 L N 0.269 121.402 121.223 -0.150 0.000 2.012 32 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 32 L C 2.103 179.003 176.870 0.049 0.000 1.073 32 L CA 1.785 56.573 54.840 -0.086 0.000 0.748 32 L CB -0.522 41.386 42.059 -0.252 0.000 0.891 32 L HN -0.028 nan 8.230 nan 0.000 0.431 33 F N -0.334 119.585 119.950 -0.052 0.000 2.259 33 F HA -0.052 4.475 4.527 -0.001 0.000 0.298 33 F C 2.333 178.084 175.800 -0.082 0.000 1.088 33 F CA 0.757 58.715 58.000 -0.069 0.000 1.358 33 F CB -0.965 37.968 39.000 -0.112 0.000 1.040 33 F HN 0.073 nan 8.300 nan 0.000 0.505 34 K N 0.124 120.584 120.400 0.100 0.000 2.062 34 K HA 0.041 4.360 4.320 -0.001 0.000 0.205 34 K C 2.399 178.949 176.600 -0.083 0.000 1.051 34 K CA 1.140 57.426 56.287 -0.001 0.000 0.941 34 K CB -1.245 31.235 32.500 -0.032 0.000 0.719 34 K HN 0.245 nan 8.250 nan 0.000 0.440 35 G N -0.467 108.261 108.800 -0.121 0.000 2.430 35 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.216 35 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.216 35 G C 0.220 174.604 174.900 -0.861 0.000 1.146 35 G CA 0.345 45.238 45.100 -0.344 0.000 0.793 35 G HN 0.320 nan 8.290 nan 0.000 0.537 36 H N -0.399 118.554 119.070 -0.195 0.000 2.538 36 H HA 0.195 4.751 4.556 -0.001 0.000 0.239 36 H C -2.114 173.159 175.328 -0.092 0.000 1.401 36 H CA -1.227 54.655 56.048 -0.278 0.000 1.499 36 H CB 1.973 31.374 29.762 -0.602 0.000 1.624 36 H HN 0.104 nan 8.280 nan 0.000 0.524 37 P HA -0.189 nan 4.420 nan 0.000 0.221 37 P C 1.757 179.077 177.300 0.033 0.000 1.145 37 P CA 1.049 64.159 63.100 0.015 0.000 0.795 37 P CB 0.398 32.083 31.700 -0.025 0.000 0.775 38 E N -0.094 120.140 120.200 0.056 0.000 2.265 38 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 38 E C 1.307 177.973 176.600 0.111 0.000 0.996 38 E CA 1.880 58.342 56.400 0.104 0.000 0.832 38 E CB -1.489 28.318 29.700 0.179 0.000 0.756 38 E HN 0.318 nan 8.360 nan 0.000 0.491 39 T N -0.779 113.810 114.554 0.059 0.000 3.023 39 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 39 T C 1.906 176.786 174.700 0.300 0.000 1.093 39 T CA 0.579 62.727 62.100 0.079 0.000 1.129 39 T CB -0.256 68.647 68.868 0.057 0.000 0.899 39 T HN 0.112 nan 8.240 nan 0.000 0.491 40 L N 1.126 122.399 121.223 0.084 0.000 2.275 40 L HA 0.094 4.433 4.340 -0.001 0.000 0.215 40 L C 2.236 179.132 176.870 0.043 0.000 1.119 40 L CA 1.444 56.162 54.840 -0.203 0.000 0.790 40 L CB -0.587 41.176 42.059 -0.493 0.000 0.919 40 L HN 0.038 nan 8.230 nan 0.000 0.443 41 E N 0.219 120.469 120.200 0.083 0.000 2.209 41 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 41 E C 1.893 178.554 176.600 0.103 0.000 0.993 41 E CA 0.869 57.322 56.400 0.089 0.000 0.819 41 E CB -0.267 29.494 29.700 0.102 0.000 0.745 41 E HN 0.484 nan 8.360 nan 0.000 0.477 42 K N -0.088 120.400 120.400 0.147 0.000 2.365 42 K HA -0.015 4.305 4.320 -0.001 0.000 0.199 42 K C 0.208 176.675 176.600 -0.222 0.000 1.045 42 K CA 0.240 56.512 56.287 -0.025 0.000 0.962 42 K CB -0.118 32.337 32.500 -0.074 0.000 0.759 42 K HN 0.123 nan 8.250 nan 0.000 0.469 43 F N 2.002 121.967 119.950 0.024 0.000 2.308 43 F HA 0.167 4.694 4.527 -0.001 0.000 0.370 43 F C 1.037 176.759 175.800 -0.130 0.000 1.100 43 F CA -0.950 57.017 58.000 -0.056 0.000 1.108 43 F CB 1.053 40.139 39.000 0.143 0.000 1.293 43 F HN -0.188 nan 8.300 nan 0.000 0.478 44 D N 1.775 122.146 120.400 -0.047 0.000 2.103 44 D HA -0.186 4.454 4.640 -0.001 0.000 0.190 44 D C 2.000 178.245 176.300 -0.093 0.000 0.997 44 D CA 1.462 55.431 54.000 -0.052 0.000 0.833 44 D CB 0.065 40.824 40.800 -0.068 0.000 0.961 44 D HN 0.391 nan 8.370 nan 0.000 0.447 45 K N -0.625 119.618 120.400 -0.262 0.000 2.304 45 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 45 K C 0.852 177.248 176.600 -0.340 0.000 1.044 45 K CA 0.887 56.920 56.287 -0.424 0.000 0.932 45 K CB -0.077 31.854 32.500 -0.949 0.000 0.735 45 K HN 0.256 nan 8.250 nan 0.000 0.468 46 F N -0.130 119.852 119.950 0.054 0.000 2.798 46 F HA 0.114 4.641 4.527 -0.001 0.000 0.328 46 F C 1.361 177.119 175.800 -0.070 0.000 1.098 46 F CA -0.438 57.546 58.000 -0.026 0.000 1.172 46 F CB 0.091 39.008 39.000 -0.138 0.000 1.072 46 F HN -0.102 nan 8.300 nan 0.000 0.555 47 K N -0.596 119.876 120.400 0.120 0.000 2.519 47 K HA -0.114 4.205 4.320 -0.001 0.000 0.196 47 K C 1.090 177.648 176.600 -0.070 0.000 1.041 47 K CA 1.513 57.810 56.287 0.016 0.000 0.954 47 K CB -0.462 32.060 32.500 0.037 0.000 0.774 47 K HN 0.329 nan 8.250 nan 0.000 0.480 48 H N 0.484 119.560 119.070 0.011 0.000 2.539 48 H HA 0.203 4.759 4.556 -0.001 0.000 0.269 48 H C -0.088 175.246 175.328 0.009 0.000 0.980 48 H CA -0.053 56.000 56.048 0.009 0.000 1.152 48 H CB 0.277 30.047 29.762 0.013 0.000 1.407 48 H HN 0.128 nan 8.280 nan 0.000 0.564 49 L N 1.923 123.167 121.223 0.034 0.000 2.313 49 L HA 0.077 4.417 4.340 -0.001 0.000 0.282 49 L C 1.068 177.913 176.870 -0.042 0.000 1.092 49 L CA -0.109 54.740 54.840 0.014 0.000 0.831 49 L CB 0.863 42.932 42.059 0.017 0.000 1.159 49 L HN -0.143 nan 8.230 nan 0.000 0.442 50 K N 1.538 121.920 120.400 -0.029 0.000 2.358 50 K HA 0.190 4.510 4.320 -0.001 0.000 0.197 50 K C 0.242 176.822 176.600 -0.034 0.000 1.025 50 K CA 0.116 56.376 56.287 -0.046 0.000 1.104 50 K CB 0.561 33.040 32.500 -0.036 0.000 0.855 50 K HN 0.723 nan 8.250 nan 0.000 0.531 51 S N -1.323 114.363 115.700 -0.024 0.000 2.643 51 S HA 0.201 4.671 4.470 -0.001 0.000 0.270 51 S C 0.692 175.282 174.600 -0.016 0.000 1.166 51 S CA -0.820 57.367 58.200 -0.021 0.000 0.815 51 S CB 1.879 65.069 63.200 -0.018 0.000 1.139 51 S HN 0.034 nan 8.310 nan 0.000 0.472 52 E N 0.328 120.517 120.200 -0.018 0.000 2.150 52 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 52 E C 0.818 177.406 176.600 -0.021 0.000 0.985 52 E CA 1.571 57.959 56.400 -0.019 0.000 0.814 52 E CB -0.187 29.498 29.700 -0.025 0.000 0.752 52 E HN 0.621 nan 8.360 nan 0.000 0.466 53 D N 0.492 120.881 120.400 -0.019 0.000 2.144 53 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 53 D C 1.621 177.915 176.300 -0.010 0.000 0.978 53 D CA 0.975 54.965 54.000 -0.016 0.000 0.833 53 D CB 0.018 40.810 40.800 -0.014 0.000 0.961 53 D HN 0.378 nan 8.370 nan 0.000 0.470 54 E N 0.092 120.289 120.200 -0.006 0.000 2.107 54 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 54 E C 2.264 178.865 176.600 0.001 0.000 0.982 54 E CA 0.466 56.869 56.400 0.004 0.000 0.809 54 E CB 0.020 29.726 29.700 0.010 0.000 0.756 54 E HN 0.246 nan 8.360 nan 0.000 0.459 55 M N 0.726 120.320 119.600 -0.010 0.000 2.080 55 M HA -0.204 4.275 4.480 -0.001 0.000 0.260 55 M C 2.085 178.361 176.300 -0.040 0.000 1.068 55 M CA 1.562 56.846 55.300 -0.027 0.000 1.109 55 M CB -0.219 32.374 32.600 -0.011 0.000 1.342 55 M HN -0.039 nan 8.290 nan 0.000 0.405 56 K N 0.075 120.454 120.400 -0.035 0.000 2.147 56 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 56 K C 1.965 178.549 176.600 -0.026 0.000 1.049 56 K CA 1.398 57.662 56.287 -0.039 0.000 0.936 56 K CB -0.229 32.249 32.500 -0.038 0.000 0.722 56 K HN 0.314 nan 8.250 nan 0.000 0.446 57 A N 1.103 123.916 122.820 -0.012 0.000 2.016 57 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 57 A C 1.292 178.883 177.584 0.012 0.000 1.162 57 A CA 0.237 52.274 52.037 -0.000 0.000 0.662 57 A CB 0.003 19.008 19.000 0.008 0.000 0.812 57 A HN 0.170 nan 8.150 nan 0.000 0.450 58 S N 0.527 116.236 115.700 0.015 0.000 2.506 58 S HA 0.041 4.511 4.470 -0.001 0.000 0.291 58 S C 1.145 175.771 174.600 0.044 0.000 1.230 58 S CA 0.348 58.573 58.200 0.042 0.000 1.107 58 S CB 0.258 63.483 63.200 0.042 0.000 0.942 58 S HN 0.614 nan 8.310 nan 0.000 0.502 59 E N 3.587 123.825 120.200 0.065 0.000 2.072 59 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 59 E C 0.576 177.239 176.600 0.106 0.000 0.982 59 E CA 1.143 57.582 56.400 0.065 0.000 0.803 59 E CB -0.143 29.591 29.700 0.056 0.000 0.755 59 E HN 0.677 nan 8.360 nan 0.000 0.453 60 D N 1.001 121.498 120.400 0.163 0.000 2.183 60 D HA -0.106 4.533 4.640 -0.001 0.000 0.203 60 D C 2.076 178.584 176.300 0.346 0.000 0.969 60 D CA 0.494 54.650 54.000 0.259 0.000 0.842 60 D CB -0.124 40.858 40.800 0.303 0.000 0.957 60 D HN 0.247 nan 8.370 nan 0.000 0.484 61 L N 0.775 122.118 121.223 0.199 0.000 2.056 61 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 61 L C 2.287 179.129 176.870 -0.047 0.000 1.078 61 L CA 1.419 56.142 54.840 -0.195 0.000 0.749 61 L CB -0.056 41.743 42.059 -0.434 0.000 0.901 61 L HN -0.106 nan 8.230 nan 0.000 0.433 62 K N 0.055 120.453 120.400 -0.004 0.000 2.026 62 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 62 K C 2.108 178.734 176.600 0.043 0.000 1.048 62 K CA 1.779 58.065 56.287 -0.002 0.000 0.929 62 K CB -0.012 32.486 32.500 -0.003 0.000 0.713 62 K HN 0.286 nan 8.250 nan 0.000 0.439 63 K N -0.819 119.640 120.400 0.098 0.000 2.057 63 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 63 K C 2.244 178.929 176.600 0.142 0.000 1.049 63 K CA 1.757 58.112 56.287 0.113 0.000 0.931 63 K CB -0.314 32.268 32.500 0.137 0.000 0.714 63 K HN 0.292 nan 8.250 nan 0.000 0.440 64 H N 0.174 119.329 119.070 0.143 0.000 2.389 64 H HA -0.022 4.534 4.556 -0.001 0.000 0.299 64 H C 2.038 177.418 175.328 0.086 0.000 1.081 64 H CA 1.749 57.905 56.048 0.179 0.000 1.345 64 H CB -0.394 29.586 29.762 0.364 0.000 1.393 64 H HN 0.257 nan 8.280 nan 0.000 0.520 65 G N 0.280 109.075 108.800 -0.008 0.000 2.440 65 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.218 65 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.218 65 G C 1.752 176.608 174.900 -0.073 0.000 1.154 65 G CA 0.770 45.820 45.100 -0.083 0.000 0.767 65 G HN 0.512 nan 8.290 nan 0.000 0.552 66 N N 0.231 118.910 118.700 -0.036 0.000 2.043 66 N HA -0.152 4.587 4.740 -0.001 0.000 0.193 66 N C 2.196 177.691 175.510 -0.024 0.000 1.037 66 N CA 1.992 55.033 53.050 -0.015 0.000 0.851 66 N CB -0.337 38.155 38.487 0.009 0.000 1.027 66 N HN 0.235 nan 8.380 nan 0.000 0.422 67 T N 1.061 115.582 114.554 -0.056 0.000 2.665 67 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 67 T C 2.079 176.730 174.700 -0.083 0.000 1.035 67 T CA 1.447 63.506 62.100 -0.067 0.000 1.151 67 T CB -0.396 68.407 68.868 -0.107 0.000 0.862 67 T HN 0.055 nan 8.240 nan 0.000 0.438 68 V N 1.462 121.276 119.914 -0.167 0.000 2.261 68 V HA -0.116 4.004 4.120 -0.001 0.000 0.246 68 V C 2.485 178.568 176.094 -0.019 0.000 1.047 68 V CA 1.627 63.866 62.300 -0.102 0.000 1.015 68 V CB -0.651 31.104 31.823 -0.112 0.000 0.642 68 V HN 0.448 nan 8.190 nan 0.000 0.446 69 L N -0.630 120.604 121.223 0.018 0.000 2.217 69 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 69 L C 2.523 179.506 176.870 0.189 0.000 1.107 69 L CA 1.390 56.317 54.840 0.146 0.000 0.783 69 L CB -0.931 41.217 42.059 0.148 0.000 0.919 69 L HN 0.352 nan 8.230 nan 0.000 0.442 70 T N 0.116 114.727 114.554 0.095 0.000 2.857 70 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 70 T C 2.080 176.817 174.700 0.062 0.000 1.048 70 T CA 1.249 63.407 62.100 0.098 0.000 1.139 70 T CB -0.054 68.848 68.868 0.056 0.000 0.874 70 T HN 0.423 nan 8.240 nan 0.000 0.455 71 A N 1.199 124.034 122.820 0.024 0.000 1.898 71 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 71 A C 2.210 179.749 177.584 -0.074 0.000 1.181 71 A CA 1.170 53.204 52.037 -0.004 0.000 0.620 71 A CB -0.722 18.284 19.000 0.011 0.000 0.819 71 A HN 0.415 nan 8.150 nan 0.000 0.442 72 L N -0.003 121.150 121.223 -0.116 0.000 2.109 72 L HA 0.068 4.407 4.340 -0.001 0.000 0.207 72 L C 2.348 178.968 176.870 -0.417 0.000 1.086 72 L CA 2.091 56.750 54.840 -0.303 0.000 0.760 72 L CB -0.918 40.942 42.059 -0.331 0.000 0.910 72 L HN 0.285 nan 8.230 nan 0.000 0.437 73 G N -0.883 107.745 108.800 -0.286 0.000 2.418 73 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 73 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 73 G C 1.514 176.252 174.900 -0.270 0.000 1.158 73 G CA 0.573 45.425 45.100 -0.413 0.000 0.771 73 G HN 0.576 nan 8.290 nan 0.000 0.545 74 G N 0.790 109.519 108.800 -0.119 0.000 2.422 74 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.218 74 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.218 74 G C 1.767 176.602 174.900 -0.109 0.000 1.146 74 G CA 0.742 45.797 45.100 -0.075 0.000 0.769 74 G HN 0.442 nan 8.290 nan 0.000 0.547 75 I N 0.279 120.762 120.570 -0.145 0.000 2.202 75 I HA -0.076 4.093 4.170 -0.001 0.000 0.242 75 I C 2.667 178.701 176.117 -0.138 0.000 1.091 75 I CA 0.622 61.854 61.300 -0.112 0.000 1.368 75 I CB -0.124 37.793 38.000 -0.138 0.000 1.058 75 I HN 0.106 nan 8.210 nan 0.000 0.410 76 L N 0.428 121.490 121.223 -0.267 0.000 2.131 76 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 76 L C 2.347 179.058 176.870 -0.265 0.000 1.092 76 L CA 1.319 56.011 54.840 -0.246 0.000 0.759 76 L CB -0.629 41.142 42.059 -0.479 0.000 0.903 76 L HN 0.226 nan 8.230 nan 0.000 0.435 77 K N -0.047 120.208 120.400 -0.241 0.000 2.362 77 K HA -0.089 4.230 4.320 -0.001 0.000 0.200 77 K C 1.699 178.162 176.600 -0.228 0.000 1.046 77 K CA 0.554 56.730 56.287 -0.185 0.000 0.952 77 K CB 0.037 32.475 32.500 -0.104 0.000 0.753 77 K HN 0.236 nan 8.250 nan 0.000 0.466 78 K N 0.968 121.226 120.400 -0.237 0.000 2.432 78 K HA -0.003 4.316 4.320 -0.001 0.000 0.196 78 K C 0.165 176.468 176.600 -0.495 0.000 1.038 78 K CA 0.241 56.393 56.287 -0.225 0.000 0.986 78 K CB 0.013 32.452 32.500 -0.102 0.000 0.782 78 K HN 0.035 nan 8.250 nan 0.000 0.485 79 K N 0.096 119.972 120.400 -0.873 0.000 3.451 79 K HA -0.247 4.073 4.320 -0.001 0.000 0.273 79 K C 0.675 176.454 176.600 -1.368 0.000 0.944 79 K CA 0.311 55.448 56.287 -1.918 0.000 0.734 79 K CB -1.815 29.675 32.500 -1.683 0.000 1.437 79 K HN 0.543 nan 8.250 nan 0.000 0.454 80 G N -0.475 107.876 108.800 -0.747 0.000 2.267 80 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.257 80 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.257 80 G C -0.075 174.271 174.900 -0.922 0.000 0.998 80 G CA 0.571 45.296 45.100 -0.625 0.000 0.620 80 G HN 0.682 nan 8.290 nan 0.000 0.529 81 H N 1.042 119.885 119.070 -0.379 0.000 2.680 81 H HA 0.424 4.979 4.556 -0.001 0.000 0.224 81 H C 1.253 176.479 175.328 -0.170 0.000 1.866 81 H CA 0.180 56.066 56.048 -0.269 0.000 1.302 81 H CB -0.319 29.335 29.762 -0.179 0.000 1.709 81 H HN 0.753 nan 8.280 nan 0.000 0.537 82 H N -0.220 118.855 119.070 0.008 0.000 2.512 82 H HA 0.100 4.656 4.556 -0.001 0.000 0.276 82 H C 1.249 176.591 175.328 0.023 0.000 1.126 82 H CA -0.053 55.997 56.048 0.003 0.000 1.060 82 H CB 0.533 30.291 29.762 -0.006 0.000 1.646 82 H HN 0.433 nan 8.280 nan 0.000 0.571 83 E N 2.558 122.863 120.200 0.175 0.000 2.070 83 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 83 E C 2.369 179.032 176.600 0.105 0.000 1.004 83 E CA 2.105 58.590 56.400 0.142 0.000 0.805 83 E CB -0.155 29.593 29.700 0.080 0.000 0.744 83 E HN 0.508 nan 8.360 nan 0.000 0.451 84 A N 0.181 123.051 122.820 0.082 0.000 1.902 84 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 84 A C 2.060 179.683 177.584 0.065 0.000 1.181 84 A CA 1.898 53.972 52.037 0.062 0.000 0.623 84 A CB -0.620 18.408 19.000 0.047 0.000 0.818 84 A HN 0.300 nan 8.150 nan 0.000 0.443 85 E N -0.713 119.532 120.200 0.075 0.000 2.107 85 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 85 E C 1.824 178.462 176.600 0.063 0.000 0.982 85 E CA 0.648 57.086 56.400 0.062 0.000 0.809 85 E CB -0.270 29.460 29.700 0.051 0.000 0.756 85 E HN 0.474 nan 8.360 nan 0.000 0.459 86 L N 0.294 121.559 121.223 0.070 0.000 2.109 86 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 86 L C 2.032 178.934 176.870 0.054 0.000 1.086 86 L CA 1.542 56.407 54.840 0.043 0.000 0.760 86 L CB -0.609 41.461 42.059 0.019 0.000 0.910 86 L HN 0.126 nan 8.230 nan 0.000 0.437 87 T N 0.329 114.922 114.554 0.066 0.000 2.635 87 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 87 T C -0.470 174.276 174.700 0.077 0.000 1.040 87 T CA 2.090 64.231 62.100 0.069 0.000 1.156 87 T CB -1.220 67.685 68.868 0.062 0.000 0.863 87 T HN 0.276 nan 8.240 nan 0.000 0.430 88 P HA -0.034 nan 4.420 nan 0.000 0.216 88 P C 1.510 178.883 177.300 0.122 0.000 1.150 88 P CA 0.576 63.726 63.100 0.084 0.000 0.837 88 P CB -0.118 31.629 31.700 0.078 0.000 0.786 89 L N -0.491 120.809 121.223 0.128 0.000 2.056 89 L HA -0.043 4.297 4.340 -0.001 0.000 0.207 89 L C 2.315 179.311 176.870 0.210 0.000 1.078 89 L CA 1.897 56.834 54.840 0.161 0.000 0.749 89 L CB -1.622 40.481 42.059 0.074 0.000 0.901 89 L HN -0.115 nan 8.230 nan 0.000 0.433 90 A N -1.427 121.483 122.820 0.150 0.000 1.898 90 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 90 A C 2.168 179.848 177.584 0.159 0.000 1.181 90 A CA 1.577 53.754 52.037 0.232 0.000 0.620 90 A CB -0.484 18.631 19.000 0.190 0.000 0.819 90 A HN 0.572 nan 8.150 nan 0.000 0.442 91 Q N 0.205 120.063 119.800 0.097 0.000 2.020 91 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 91 Q C 2.528 178.495 176.000 -0.056 0.000 0.982 91 Q CA 2.232 58.043 55.803 0.014 0.000 0.838 91 Q CB -0.315 28.439 28.738 0.027 0.000 0.899 91 Q HN 0.849 nan 8.270 nan 0.000 0.423 92 S N -0.169 115.531 115.700 0.000 0.000 2.383 92 S HA -0.188 4.281 4.470 -0.001 0.000 0.227 92 S C 1.557 175.956 174.600 -0.335 0.000 1.026 92 S CA 1.356 59.435 58.200 -0.201 0.000 0.981 92 S CB -0.455 62.666 63.200 -0.131 0.000 0.818 92 S HN 0.408 nan 8.310 nan 0.000 0.472 93 H N 1.779 120.812 119.070 -0.063 0.000 2.428 93 H HA 0.383 4.938 4.556 -0.001 0.000 0.296 93 H C 2.427 177.640 175.328 -0.193 0.000 1.062 93 H CA 1.222 57.307 56.048 0.062 0.000 1.350 93 H CB -0.479 29.443 29.762 0.267 0.000 1.403 93 H HN 0.580 nan 8.280 nan 0.000 0.533 94 A N -0.128 122.469 122.820 -0.371 0.000 1.861 94 A HA -0.117 4.203 4.320 -0.001 0.000 0.212 94 A C 2.472 179.506 177.584 -0.917 0.000 1.199 94 A CA 1.797 53.255 52.037 -0.964 0.000 0.613 94 A CB -0.846 17.415 19.000 -1.233 0.000 0.846 94 A HN 0.531 nan 8.150 nan 0.000 0.446 95 T N -2.823 111.326 114.554 -0.674 0.000 2.937 95 T HA 0.045 4.395 4.350 -0.001 0.000 0.260 95 T C 1.884 176.383 174.700 -0.336 0.000 1.051 95 T CA 1.545 63.352 62.100 -0.489 0.000 1.141 95 T CB -0.033 68.682 68.868 -0.255 0.000 0.879 95 T HN 0.386 nan 8.240 nan 0.000 0.459 96 K N -0.557 119.609 120.400 -0.391 0.000 2.161 96 K HA 0.071 4.391 4.320 -0.001 0.000 0.205 96 K C 2.274 178.671 176.600 -0.338 0.000 1.035 96 K CA 0.420 56.465 56.287 -0.403 0.000 0.970 96 K CB 0.156 32.284 32.500 -0.619 0.000 0.866 96 K HN 0.396 nan 8.250 nan 0.000 0.461 97 H N 1.399 120.322 119.070 -0.246 0.000 2.563 97 H HA 0.129 4.685 4.556 -0.001 0.000 0.264 97 H C -0.279 174.933 175.328 -0.193 0.000 0.957 97 H CA 0.445 56.341 56.048 -0.253 0.000 1.173 97 H CB 0.214 29.749 29.762 -0.379 0.000 1.420 97 H HN 0.148 nan 8.280 nan 0.000 0.551 98 K N 1.112 121.427 120.400 -0.142 0.000 4.007 98 K HA -0.141 4.179 4.320 -0.001 0.000 0.279 98 K C -0.759 175.800 176.600 -0.068 0.000 0.919 98 K CA 0.268 56.459 56.287 -0.160 0.000 0.800 98 K CB -1.565 30.855 32.500 -0.133 0.000 1.572 98 K HN 0.169 nan 8.250 nan 0.000 0.443 99 I N 2.375 122.948 120.570 0.005 0.000 2.312 99 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 99 I C -1.430 174.737 176.117 0.084 0.000 1.008 99 I CA -2.834 58.536 61.300 0.118 0.000 1.226 99 I CB 0.472 38.672 38.000 0.334 0.000 1.371 99 I HN 0.132 nan 8.210 nan 0.000 0.468 100 P HA 0.105 nan 4.420 nan 0.000 0.272 100 P C 1.165 178.432 177.300 -0.055 0.000 1.223 100 P CA -0.204 62.817 63.100 -0.133 0.000 0.784 100 P CB 1.462 32.910 31.700 -0.420 0.000 0.923 101 V N 2.882 122.780 119.914 -0.026 0.000 2.332 101 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 101 V C 2.512 178.505 176.094 -0.168 0.000 1.055 101 V CA 2.914 65.130 62.300 -0.139 0.000 1.038 101 V CB -1.537 30.180 31.823 -0.177 0.000 0.651 101 V HN 0.685 nan 8.190 nan 0.000 0.450 102 K N -0.485 119.783 120.400 -0.220 0.000 2.160 102 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 102 K C 2.040 178.283 176.600 -0.595 0.000 1.047 102 K CA 2.198 58.249 56.287 -0.393 0.000 0.930 102 K CB -0.721 31.559 32.500 -0.366 0.000 0.720 102 K HN 0.386 nan 8.250 nan 0.000 0.450 103 Y N 1.343 121.362 120.300 -0.469 0.000 2.333 103 Y HA 0.002 4.552 4.550 -0.001 0.000 0.290 103 Y C 1.962 177.779 175.900 -0.139 0.000 1.144 103 Y CA 0.117 58.049 58.100 -0.281 0.000 1.228 103 Y CB -0.464 38.036 38.460 0.066 0.000 0.985 103 Y HN -0.005 nan 8.280 nan 0.000 0.542 104 L N -0.661 120.590 121.223 0.048 0.000 2.141 104 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 104 L C 2.296 179.195 176.870 0.048 0.000 1.094 104 L CA 1.292 56.182 54.840 0.083 0.000 0.763 104 L CB -0.380 41.696 42.059 0.028 0.000 0.908 104 L HN 0.164 nan 8.230 nan 0.000 0.437 105 E N -0.197 119.945 120.200 -0.096 0.000 2.072 105 E HA -0.172 4.177 4.350 -0.001 0.000 0.190 105 E C 2.128 178.744 176.600 0.027 0.000 0.982 105 E CA 1.008 57.364 56.400 -0.073 0.000 0.803 105 E CB 0.081 29.657 29.700 -0.207 0.000 0.755 105 E HN 0.270 nan 8.360 nan 0.000 0.453 106 F N 0.556 120.486 119.950 -0.033 0.000 2.134 106 F HA -0.134 4.392 4.527 -0.001 0.000 0.299 106 F C 2.272 178.039 175.800 -0.055 0.000 1.097 106 F CA 0.688 58.578 58.000 -0.183 0.000 1.264 106 F CB -0.728 38.011 39.000 -0.434 0.000 1.001 106 F HN 0.093 nan 8.300 nan 0.000 0.479 107 I N -0.792 119.894 120.570 0.193 0.000 2.394 107 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 107 I C 2.233 178.404 176.117 0.090 0.000 1.136 107 I CA 0.874 62.246 61.300 0.120 0.000 1.425 107 I CB -0.220 37.850 38.000 0.117 0.000 1.079 107 I HN -0.003 nan 8.210 nan 0.000 0.425 108 S N 0.825 116.586 115.700 0.101 0.000 2.370 108 S HA -0.275 4.194 4.470 -0.001 0.000 0.226 108 S C 1.759 176.418 174.600 0.098 0.000 1.033 108 S CA 1.912 60.164 58.200 0.087 0.000 1.011 108 S CB -0.423 62.838 63.200 0.101 0.000 0.852 108 S HN 0.696 nan 8.310 nan 0.000 0.457 109 E N 1.878 122.151 120.200 0.121 0.000 2.106 109 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 109 E C 2.081 178.742 176.600 0.102 0.000 0.984 109 E CA 0.999 57.475 56.400 0.127 0.000 0.806 109 E CB -0.412 29.384 29.700 0.161 0.000 0.750 109 E HN 0.437 nan 8.360 nan 0.000 0.458 110 A N 1.488 124.361 122.820 0.088 0.000 1.933 110 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 110 A C 2.249 179.845 177.584 0.019 0.000 1.175 110 A CA 1.343 53.403 52.037 0.040 0.000 0.628 110 A CB -0.661 18.347 19.000 0.012 0.000 0.814 110 A HN 0.327 nan 8.150 nan 0.000 0.444 111 I N -0.368 120.222 120.570 0.033 0.000 2.163 111 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 111 I C 2.303 178.432 176.117 0.020 0.000 1.085 111 I CA 1.556 62.874 61.300 0.031 0.000 1.347 111 I CB -0.320 37.715 38.000 0.058 0.000 1.044 111 I HN 0.303 nan 8.210 nan 0.000 0.408 112 I N 0.078 120.689 120.570 0.067 0.000 2.226 112 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 112 I C 2.589 178.754 176.117 0.079 0.000 1.100 112 I CA 1.402 62.771 61.300 0.114 0.000 1.374 112 I CB -0.375 37.758 38.000 0.221 0.000 1.057 112 I HN 0.290 nan 8.210 nan 0.000 0.413 113 Q N -0.035 119.803 119.800 0.064 0.000 2.135 113 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 113 Q C 2.401 178.391 176.000 -0.016 0.000 0.981 113 Q CA 1.619 57.445 55.803 0.039 0.000 0.856 113 Q CB -0.133 28.622 28.738 0.028 0.000 0.902 113 Q HN 0.393 nan 8.270 nan 0.000 0.425 114 V N 0.864 120.751 119.914 -0.044 0.000 2.358 114 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 114 V C 2.148 178.173 176.094 -0.115 0.000 1.047 114 V CA 1.454 63.705 62.300 -0.082 0.000 1.035 114 V CB -0.477 31.306 31.823 -0.066 0.000 0.658 114 V HN 0.355 nan 8.190 nan 0.000 0.452 115 L N -0.240 120.876 121.223 -0.179 0.000 2.046 115 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 115 L C 2.669 179.357 176.870 -0.303 0.000 1.077 115 L CA 1.864 56.499 54.840 -0.341 0.000 0.747 115 L CB -0.621 40.893 42.059 -0.908 0.000 0.896 115 L HN 0.385 nan 8.230 nan 0.000 0.432 116 Q N 0.319 120.042 119.800 -0.128 0.000 2.084 116 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 116 Q C 2.173 178.200 176.000 0.045 0.000 0.978 116 Q CA 2.414 58.325 55.803 0.181 0.000 0.844 116 Q CB -0.135 28.757 28.738 0.256 0.000 0.898 116 Q HN 0.397 nan 8.270 nan 0.000 0.426 117 S N 0.046 115.722 115.700 -0.040 0.000 2.387 117 S HA -0.049 4.420 4.470 -0.001 0.000 0.226 117 S C 1.714 176.214 174.600 -0.168 0.000 1.026 117 S CA 1.312 59.463 58.200 -0.083 0.000 0.972 117 S CB -0.130 63.007 63.200 -0.105 0.000 0.814 117 S HN 0.373 nan 8.310 nan 0.000 0.477 118 K N 0.132 120.361 120.400 -0.286 0.000 2.211 118 K HA 0.082 4.401 4.320 -0.001 0.000 0.201 118 K C 0.220 176.416 176.600 -0.674 0.000 1.052 118 K CA 0.734 56.689 56.287 -0.553 0.000 0.973 118 K CB 0.131 32.095 32.500 -0.893 0.000 0.766 118 K HN 0.384 nan 8.250 nan 0.000 0.466 119 H N -0.126 118.936 119.070 -0.014 0.000 2.551 119 H HA 0.171 4.726 4.556 -0.001 0.000 0.238 119 H C -2.136 173.246 175.328 0.090 0.000 1.345 119 H CA -1.808 54.257 56.048 0.027 0.000 1.105 119 H CB 0.676 30.444 29.762 0.009 0.000 1.805 119 H HN 0.066 nan 8.280 nan 0.000 0.553 120 P HA -0.150 nan 4.420 nan 0.000 0.216 120 P C 1.851 179.236 177.300 0.141 0.000 1.150 120 P CA 1.413 64.596 63.100 0.138 0.000 0.843 120 P CB 0.012 31.753 31.700 0.069 0.000 0.787 121 G N -0.214 108.657 108.800 0.118 0.000 2.422 121 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.218 121 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.218 121 G C 1.192 176.160 174.900 0.112 0.000 1.140 121 G CA 0.679 45.834 45.100 0.092 0.000 0.775 121 G HN 0.232 nan 8.290 nan 0.000 0.545 122 D N -1.030 119.469 120.400 0.165 0.000 2.379 122 D HA 0.083 4.723 4.640 -0.001 0.000 0.208 122 D C -0.239 176.208 176.300 0.244 0.000 1.065 122 D CA -0.212 53.885 54.000 0.160 0.000 0.848 122 D CB 0.513 41.392 40.800 0.133 0.000 0.949 122 D HN 0.252 nan 8.370 nan 0.000 0.509 123 F N 2.062 122.050 119.950 0.064 0.000 2.532 123 F HA 0.424 4.950 4.527 -0.001 0.000 0.313 123 F C 0.790 176.614 175.800 0.039 0.000 1.301 123 F CA -0.916 57.119 58.000 0.058 0.000 1.154 123 F CB 0.261 39.314 39.000 0.089 0.000 1.335 123 F HN -0.265 nan 8.300 nan 0.000 0.542 124 G N 0.781 109.550 108.800 -0.053 0.000 2.570 124 G HA2 0.344 4.303 3.960 -0.001 0.000 0.276 124 G HA3 0.344 4.303 3.960 -0.001 0.000 0.276 124 G C 1.072 175.836 174.900 -0.226 0.000 1.346 124 G CA -0.045 44.990 45.100 -0.109 0.000 1.034 124 G HN 0.586 nan 8.290 nan 0.000 0.512 125 A N -0.697 122.033 122.820 -0.150 0.000 1.917 125 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 125 A C 2.046 179.529 177.584 -0.168 0.000 1.182 125 A CA 2.405 54.350 52.037 -0.154 0.000 0.633 125 A CB -0.554 18.391 19.000 -0.091 0.000 0.819 125 A HN 0.547 nan 8.150 nan 0.000 0.448 126 D N -0.235 120.088 120.400 -0.128 0.000 2.084 126 D HA -0.029 4.611 4.640 -0.001 0.000 0.196 126 D C 2.332 178.550 176.300 -0.136 0.000 0.985 126 D CA 1.636 55.571 54.000 -0.108 0.000 0.826 126 D CB -0.518 40.243 40.800 -0.065 0.000 0.978 126 D HN 0.400 nan 8.370 nan 0.000 0.456 127 A N 0.800 123.528 122.820 -0.155 0.000 1.902 127 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 127 A C 2.133 179.533 177.584 -0.308 0.000 1.181 127 A CA 1.614 53.576 52.037 -0.124 0.000 0.623 127 A CB -0.670 18.318 19.000 -0.020 0.000 0.818 127 A HN 0.243 nan 8.150 nan 0.000 0.443 128 Q N -0.756 118.637 119.800 -0.679 0.000 2.030 128 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 128 Q C 2.247 178.105 176.000 -0.237 0.000 0.986 128 Q CA 1.487 56.872 55.803 -0.696 0.000 0.843 128 Q CB -0.564 27.811 28.738 -0.606 0.000 0.904 128 Q HN 0.676 nan 8.270 nan 0.000 0.420 129 G N 0.555 109.245 108.800 -0.183 0.000 2.418 129 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 129 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 129 G C 1.486 176.324 174.900 -0.103 0.000 1.158 129 G CA 0.922 45.954 45.100 -0.112 0.000 0.771 129 G HN 0.428 nan 8.290 nan 0.000 0.545 130 A N 0.385 123.138 122.820 -0.112 0.000 1.858 130 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 130 A C 2.338 179.858 177.584 -0.107 0.000 1.190 130 A CA 2.291 54.246 52.037 -0.136 0.000 0.617 130 A CB -0.426 18.507 19.000 -0.111 0.000 0.827 130 A HN 0.373 nan 8.150 nan 0.000 0.443 131 M N 0.312 119.916 119.600 0.006 0.000 2.149 131 M HA -0.100 4.380 4.480 -0.001 0.000 0.261 131 M C 2.134 178.463 176.300 0.049 0.000 1.064 131 M CA 2.092 57.444 55.300 0.086 0.000 1.102 131 M CB -0.594 32.196 32.600 0.316 0.000 1.369 131 M HN 0.324 nan 8.290 nan 0.000 0.408 132 S N 0.229 115.949 115.700 0.034 0.000 2.368 132 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 132 S C 1.793 176.384 174.600 -0.014 0.000 1.030 132 S CA 1.566 59.780 58.200 0.024 0.000 0.999 132 S CB -0.306 62.898 63.200 0.008 0.000 0.844 132 S HN 0.547 nan 8.310 nan 0.000 0.459 133 K N 1.479 121.838 120.400 -0.068 0.000 2.097 133 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 133 K C 2.370 178.904 176.600 -0.110 0.000 1.050 133 K CA 1.056 57.283 56.287 -0.099 0.000 0.938 133 K CB -0.288 32.113 32.500 -0.165 0.000 0.718 133 K HN 0.322 nan 8.250 nan 0.000 0.442 134 A N 1.554 124.280 122.820 -0.157 0.000 1.877 134 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 134 A C 2.126 179.740 177.584 0.051 0.000 1.186 134 A CA 1.274 53.236 52.037 -0.126 0.000 0.620 134 A CB -0.616 18.280 19.000 -0.173 0.000 0.822 134 A HN 0.153 nan 8.150 nan 0.000 0.443 135 L N -1.010 120.242 121.223 0.047 0.000 2.156 135 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 135 L C 2.603 179.572 176.870 0.165 0.000 1.095 135 L CA 1.506 56.415 54.840 0.116 0.000 0.770 135 L CB -0.427 41.673 42.059 0.070 0.000 0.914 135 L HN 0.591 nan 8.230 nan 0.000 0.439 136 E N 0.637 120.885 120.200 0.080 0.000 2.110 136 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 136 E C 2.197 178.825 176.600 0.045 0.000 0.988 136 E CA 1.053 57.483 56.400 0.049 0.000 0.804 136 E CB 0.043 29.752 29.700 0.015 0.000 0.745 136 E HN 0.311 nan 8.360 nan 0.000 0.458 137 L N 0.563 121.830 121.223 0.074 0.000 2.056 137 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 137 L C 2.097 179.024 176.870 0.096 0.000 1.078 137 L CA 1.736 56.637 54.840 0.102 0.000 0.749 137 L CB -0.870 41.296 42.059 0.178 0.000 0.901 137 L HN 0.267 nan 8.230 nan 0.000 0.433 138 F N 0.815 120.762 119.950 -0.006 0.000 2.065 138 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 138 F C 2.486 178.213 175.800 -0.122 0.000 1.112 138 F CA 2.054 59.976 58.000 -0.129 0.000 1.212 138 F CB -0.384 38.527 39.000 -0.148 0.000 0.975 138 F HN 0.031 nan 8.300 nan 0.000 0.476 139 R N 0.369 120.697 120.500 -0.287 0.000 2.092 139 R HA -0.135 4.205 4.340 -0.001 0.000 0.231 139 R C 2.020 178.113 176.300 -0.344 0.000 1.119 139 R CA 1.750 57.603 56.100 -0.411 0.000 0.970 139 R CB -0.914 29.309 30.300 -0.129 0.000 0.864 139 R HN 0.495 nan 8.270 nan 0.000 0.440 140 N N 0.374 118.961 118.700 -0.189 0.000 2.166 140 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 140 N C 1.035 176.456 175.510 -0.149 0.000 1.019 140 N CA 1.013 53.982 53.050 -0.134 0.000 0.856 140 N CB -0.010 38.442 38.487 -0.058 0.000 0.993 140 N HN 0.142 nan 8.380 nan 0.000 0.426 141 D N 0.376 120.683 120.400 -0.155 0.000 2.149 141 D HA -0.049 4.591 4.640 -0.001 0.000 0.201 141 D C 2.000 178.167 176.300 -0.222 0.000 0.972 141 D CA 0.740 54.671 54.000 -0.114 0.000 0.835 141 D CB -0.009 40.807 40.800 0.027 0.000 0.966 141 D HN 0.192 nan 8.370 nan 0.000 0.476 142 M N 0.480 119.815 119.600 -0.442 0.000 2.086 142 M HA -0.073 4.407 4.480 -0.001 0.000 0.261 142 M C 2.322 178.312 176.300 -0.515 0.000 1.067 142 M CA 0.927 55.910 55.300 -0.528 0.000 1.116 142 M CB -0.958 31.154 32.600 -0.813 0.000 1.348 142 M HN -0.023 nan 8.290 nan 0.000 0.407 143 A N 0.237 122.772 122.820 -0.476 0.000 1.940 143 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 143 A C 2.388 179.911 177.584 -0.101 0.000 1.176 143 A CA 2.251 54.085 52.037 -0.338 0.000 0.631 143 A CB -0.886 17.985 19.000 -0.215 0.000 0.814 143 A HN 0.518 nan 8.150 nan 0.000 0.446 144 A N -0.979 121.793 122.820 -0.080 0.000 1.930 144 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 144 A C 2.122 179.738 177.584 0.053 0.000 1.175 144 A CA 1.798 53.833 52.037 -0.003 0.000 0.627 144 A CB -0.321 18.669 19.000 -0.016 0.000 0.815 144 A HN 0.284 nan 8.150 nan 0.000 0.443 145 K N -1.013 119.419 120.400 0.054 0.000 2.097 145 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 145 K C 1.737 178.483 176.600 0.244 0.000 1.050 145 K CA 1.062 57.422 56.287 0.120 0.000 0.938 145 K CB -0.587 31.971 32.500 0.097 0.000 0.718 145 K HN 0.545 nan 8.250 nan 0.000 0.442 146 Y N 1.378 121.707 120.300 0.050 0.000 2.081 146 Y HA -0.225 4.325 4.550 -0.001 0.000 0.280 146 Y C 2.316 178.319 175.900 0.172 0.000 1.163 146 Y CA 1.370 59.547 58.100 0.128 0.000 1.135 146 Y CB -0.488 38.016 38.460 0.072 0.000 0.970 146 Y HN 0.052 nan 8.280 nan 0.000 0.498 147 K N 0.049 120.601 120.400 0.253 0.000 2.103 147 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 147 K C 1.951 178.592 176.600 0.068 0.000 1.048 147 K CA 1.848 58.210 56.287 0.126 0.000 0.930 147 K CB -0.163 32.383 32.500 0.077 0.000 0.716 147 K HN 0.586 nan 8.250 nan 0.000 0.444 148 E N 0.287 120.537 120.200 0.083 0.000 2.371 148 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 148 E C 1.704 178.325 176.600 0.034 0.000 1.012 148 E CA 0.390 56.816 56.400 0.043 0.000 0.860 148 E CB 0.020 29.749 29.700 0.049 0.000 0.811 148 E HN 0.202 nan 8.360 nan 0.000 0.502 149 L N 0.555 121.836 121.223 0.097 0.000 2.418 149 L HA 0.119 4.459 4.340 -0.001 0.000 0.218 149 L C 1.070 177.824 176.870 -0.194 0.000 1.125 149 L CA 1.080 55.993 54.840 0.123 0.000 0.835 149 L CB -0.229 42.057 42.059 0.379 0.000 0.953 149 L HN 0.565 nan 8.230 nan 0.000 0.454 150 G N -0.301 108.361 108.800 -0.229 0.000 2.203 150 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.231 150 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.231 150 G C -0.218 174.240 174.900 -0.736 0.000 1.058 150 G CA -0.108 44.726 45.100 -0.443 0.000 0.781 150 G HN 0.220 nan 8.290 nan 0.000 0.496 151 F N -1.224 118.701 119.950 -0.042 0.000 2.900 151 F HA 0.895 5.421 4.527 -0.000 0.000 0.375 151 F C 0.618 176.416 175.800 -0.004 0.000 1.258 151 F CA -0.299 57.658 58.000 -0.072 0.000 1.094 151 F CB 1.221 40.101 39.000 -0.201 0.000 1.505 151 F HN 0.381 nan 8.300 nan 0.000 0.510 152 Q N -0.217 119.759 119.800 0.293 0.000 3.651 152 Q HA 0.341 4.681 4.340 -0.001 0.000 0.113 152 Q C -1.476 174.600 176.000 0.126 0.000 0.947 152 Q CA 0.118 56.060 55.803 0.233 0.000 1.297 152 Q CB -0.667 28.204 28.738 0.221 0.000 1.137 152 Q HN 1.112 nan 8.270 nan 0.000 0.588 153 G N 0.000 108.868 108.800 0.113 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.124 45.100 0.040 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925