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 1re7_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 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 I N 2.307 122.953 120.570 0.127 0.000 2.460 2 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 2 I C -0.415 175.811 176.117 0.181 0.000 0.989 2 I CA -0.776 60.617 61.300 0.155 0.000 1.173 2 I CB 2.172 40.307 38.000 0.226 0.000 1.338 2 I HN 0.798 nan 8.210 nan 0.000 0.456 3 S N 5.520 121.311 115.700 0.153 0.000 2.548 3 S HA 0.737 5.207 4.470 -0.000 0.000 0.286 3 S C -0.828 173.872 174.600 0.167 0.000 1.098 3 S CA -0.574 57.746 58.200 0.199 0.000 0.930 3 S CB 2.340 65.668 63.200 0.212 0.000 1.070 3 S HN 0.235 nan 8.310 nan 0.000 0.480 4 L N 2.174 123.542 121.223 0.243 0.000 2.333 4 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 4 L C -0.513 176.517 176.870 0.265 0.000 1.010 4 L CA -0.472 54.535 54.840 0.280 0.000 0.818 4 L CB 1.467 43.736 42.059 0.349 0.000 1.306 4 L HN 0.693 nan 8.230 nan 0.000 0.430 5 I N 1.000 121.739 120.570 0.282 0.000 2.656 5 I HA 0.862 5.032 4.170 -0.000 0.000 0.292 5 I C -1.457 174.865 176.117 0.340 0.000 1.144 5 I CA -0.222 61.217 61.300 0.233 0.000 1.038 5 I CB 1.782 39.785 38.000 0.005 0.000 1.244 5 I HN 0.755 nan 8.210 nan 0.000 0.420 6 A N 4.895 127.851 122.820 0.225 0.000 2.586 6 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 6 A C -1.870 175.755 177.584 0.070 0.000 1.062 6 A CA -0.241 51.910 52.037 0.190 0.000 0.666 6 A CB 1.272 20.250 19.000 -0.037 0.000 1.281 6 A HN 1.096 nan 8.150 nan 0.000 0.421 7 A N 0.675 123.560 122.820 0.107 0.000 2.287 7 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 7 A C -1.200 176.385 177.584 0.003 0.000 1.220 7 A CA -0.310 51.742 52.037 0.025 0.000 0.835 7 A CB 0.243 19.304 19.000 0.101 0.000 1.180 7 A HN 0.905 nan 8.150 nan 0.000 0.500 8 L N 1.854 122.998 121.223 -0.131 0.000 2.317 8 L HA 0.749 5.089 4.340 -0.000 0.000 0.281 8 L C 0.805 177.667 176.870 -0.014 0.000 1.024 8 L CA 0.022 54.838 54.840 -0.040 0.000 0.810 8 L CB 1.294 43.301 42.059 -0.087 0.000 1.240 8 L HN 0.846 nan 8.230 nan 0.000 0.427 9 A N 2.519 125.392 122.820 0.088 0.000 2.336 9 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 9 A C -0.322 177.315 177.584 0.088 0.000 1.266 9 A CA -0.612 51.479 52.037 0.090 0.000 0.891 9 A CB 0.298 19.427 19.000 0.216 0.000 1.366 9 A HN 0.373 nan 8.150 nan 0.000 0.507 10 V N 1.712 121.679 119.914 0.089 0.000 2.557 10 V HA 0.086 4.206 4.120 -0.000 0.000 0.301 10 V C -0.065 176.094 176.094 0.109 0.000 1.026 10 V CA 1.574 63.928 62.300 0.089 0.000 1.137 10 V CB -0.216 31.656 31.823 0.082 0.000 0.917 10 V HN 0.926 nan 8.190 nan 0.000 0.484 11 D N 3.679 124.153 120.400 0.123 0.000 2.835 11 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 11 D C 0.966 177.417 176.300 0.252 0.000 1.130 11 D CA 0.968 55.072 54.000 0.172 0.000 0.738 11 D CB -0.826 40.097 40.800 0.206 0.000 1.090 11 D HN 0.882 nan 8.370 nan 0.000 0.433 12 R N -2.928 117.700 120.500 0.212 0.000 3.946 12 R HA -0.239 4.101 4.340 -0.000 0.000 0.329 12 R C 0.185 176.589 176.300 0.174 0.000 1.209 12 R CA 0.898 57.154 56.100 0.259 0.000 0.909 12 R CB -1.845 28.685 30.300 0.384 0.000 1.355 12 R HN 0.261 nan 8.270 nan 0.000 0.539 13 V N 1.982 121.907 119.914 0.018 0.000 2.585 13 V HA 0.022 4.142 4.120 -0.000 0.000 0.296 13 V C 1.697 177.787 176.094 -0.007 0.000 1.035 13 V CA 1.213 63.371 62.300 -0.236 0.000 1.084 13 V CB 0.936 32.671 31.823 -0.147 0.000 0.953 13 V HN 0.356 nan 8.190 nan 0.000 0.483 14 I N 2.530 123.103 120.570 0.005 0.000 4.592 14 I HA 0.657 4.827 4.170 -0.000 0.000 0.329 14 I C 0.659 176.825 176.117 0.083 0.000 1.309 14 I CA 0.167 61.546 61.300 0.132 0.000 1.243 14 I CB 0.826 38.971 38.000 0.241 0.000 1.241 14 I HN 0.605 nan 8.210 nan 0.000 0.434 15 G N 1.765 110.569 108.800 0.006 0.000 2.677 15 G HA2 0.718 4.678 3.960 -0.000 0.000 0.291 15 G HA3 0.718 4.678 3.960 -0.000 0.000 0.291 15 G C -1.119 173.745 174.900 -0.059 0.000 1.435 15 G CA -0.719 44.366 45.100 -0.025 0.000 0.826 15 G HN 0.210 nan 8.290 nan 0.000 0.491 16 M N -1.220 118.335 119.600 -0.075 0.000 3.695 16 M HA 0.636 5.116 4.480 -0.000 0.000 0.327 16 M C 0.608 176.867 176.300 -0.068 0.000 1.551 16 M CA -0.851 54.407 55.300 -0.070 0.000 0.814 16 M CB 0.767 33.320 32.600 -0.078 0.000 2.062 16 M HN 0.294 nan 8.290 nan 0.000 0.452 17 E N 1.314 121.478 120.200 -0.060 0.000 2.008 17 E HA 0.129 4.479 4.350 -0.000 0.000 0.191 17 E C -0.138 176.425 176.600 -0.062 0.000 0.986 17 E CA 1.192 57.560 56.400 -0.053 0.000 0.807 17 E CB -0.176 29.501 29.700 -0.039 0.000 0.766 17 E HN 0.542 nan 8.360 nan 0.000 0.450 18 N N 0.404 119.061 118.700 -0.072 0.000 2.508 18 N HA 0.300 5.040 4.740 -0.000 0.000 0.285 18 N C -0.198 175.238 175.510 -0.123 0.000 1.144 18 N CA -0.052 52.947 53.050 -0.085 0.000 0.978 18 N CB 1.126 39.567 38.487 -0.076 0.000 1.180 18 N HN 0.030 nan 8.380 nan 0.000 0.484 19 A N 1.352 124.087 122.820 -0.143 0.000 2.429 19 A HA 0.120 4.440 4.320 -0.000 0.000 0.242 19 A C 0.575 177.975 177.584 -0.306 0.000 1.088 19 A CA -0.185 51.727 52.037 -0.207 0.000 0.784 19 A CB -0.065 18.822 19.000 -0.188 0.000 1.038 19 A HN 0.563 nan 8.150 nan 0.000 0.501 20 M N 2.345 121.653 119.600 -0.487 0.000 2.474 20 M HA 0.104 4.584 4.480 -0.000 0.000 0.352 20 M C -1.947 173.870 176.300 -0.806 0.000 1.690 20 M CA -2.215 52.562 55.300 -0.872 0.000 1.112 20 M CB -0.729 30.895 32.600 -1.628 0.000 2.062 20 M HN 0.279 nan 8.290 nan 0.000 0.461 21 P HA 0.171 nan 4.420 nan 0.000 0.252 21 P C -1.294 175.955 177.300 -0.084 0.000 1.694 21 P CA 0.209 63.169 63.100 -0.234 0.000 1.163 21 P CB -0.780 30.868 31.700 -0.086 0.000 1.934 22 W N 0.171 121.450 121.300 -0.036 0.000 3.338 22 W HA 0.385 5.045 4.660 -0.000 0.000 0.299 22 W C -2.070 174.453 176.519 0.006 0.000 1.226 22 W CA -0.971 56.366 57.345 -0.013 0.000 1.183 22 W CB -0.018 29.276 29.460 -0.277 0.000 1.360 22 W HN -0.135 nan 8.180 nan 0.000 0.569 23 N N 2.193 121.139 118.700 0.409 0.000 2.518 23 N HA 0.552 5.292 4.740 -0.000 0.000 0.254 23 N C -1.586 174.030 175.510 0.176 0.000 0.979 23 N CA -0.414 52.783 53.050 0.245 0.000 0.930 23 N CB 1.009 39.577 38.487 0.136 0.000 1.152 23 N HN 0.653 nan 8.380 nan 0.000 0.505 24 L N 4.984 126.278 121.223 0.118 0.000 2.480 24 L HA 0.404 4.744 4.340 -0.000 0.000 0.253 24 L C -1.677 175.138 176.870 -0.090 0.000 1.324 24 L CA -1.388 53.395 54.840 -0.095 0.000 0.916 24 L CB 1.902 43.751 42.059 -0.350 0.000 1.160 24 L HN 0.201 nan 8.230 nan 0.000 0.503 25 P HA -0.226 nan 4.420 nan 0.000 0.215 25 P C 1.674 178.964 177.300 -0.017 0.000 1.153 25 P CA 1.572 64.668 63.100 -0.008 0.000 0.853 25 P CB 0.375 32.082 31.700 0.011 0.000 0.788 26 A N 0.152 122.921 122.820 -0.084 0.000 1.948 26 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 26 A C 2.213 179.840 177.584 0.071 0.000 1.177 26 A CA 2.468 54.485 52.037 -0.034 0.000 0.636 26 A CB -1.728 17.196 19.000 -0.126 0.000 0.815 26 A HN 0.247 nan 8.150 nan 0.000 0.449 27 D N -0.620 119.734 120.400 -0.077 0.000 2.149 27 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 27 D C 1.782 178.234 176.300 0.253 0.000 0.972 27 D CA 0.924 54.986 54.000 0.104 0.000 0.835 27 D CB -0.209 40.511 40.800 -0.133 0.000 0.966 27 D HN 0.391 nan 8.370 nan 0.000 0.476 28 L N -0.071 121.234 121.223 0.136 0.000 2.131 28 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 28 L C 2.383 179.377 176.870 0.207 0.000 1.092 28 L CA 1.056 55.990 54.840 0.156 0.000 0.759 28 L CB -0.372 41.730 42.059 0.071 0.000 0.903 28 L HN 0.159 nan 8.230 nan 0.000 0.435 29 A N -0.724 122.201 122.820 0.175 0.000 1.970 29 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 29 A C 2.117 179.806 177.584 0.176 0.000 1.170 29 A CA 0.832 52.958 52.037 0.149 0.000 0.645 29 A CB -0.711 18.361 19.000 0.120 0.000 0.816 29 A HN 0.708 nan 8.150 nan 0.000 0.447 30 W N -0.425 120.855 121.300 -0.033 0.000 2.476 30 W HA -0.132 4.528 4.660 -0.000 0.000 0.281 30 W C 1.627 178.077 176.519 -0.115 0.000 1.230 30 W CA 1.202 58.441 57.345 -0.177 0.000 1.287 30 W CB -0.371 28.877 29.460 -0.354 0.000 1.108 30 W HN 0.365 nan 8.180 nan 0.000 0.567 31 F N 2.607 122.549 119.950 -0.013 0.000 2.031 31 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 31 F C 2.750 178.421 175.800 -0.214 0.000 1.133 31 F CA 3.188 61.103 58.000 -0.143 0.000 1.188 31 F CB -0.931 38.084 39.000 0.024 0.000 0.974 31 F HN -0.209 nan 8.300 nan 0.000 0.473 32 K N 0.383 120.805 120.400 0.036 0.000 2.044 32 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 32 K C 2.496 178.950 176.600 -0.244 0.000 1.049 32 K CA 1.878 58.114 56.287 -0.085 0.000 0.927 32 K CB -0.472 32.065 32.500 0.062 0.000 0.713 32 K HN 0.239 nan 8.250 nan 0.000 0.443 33 R N 0.246 120.616 120.500 -0.218 0.000 2.189 33 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 33 R C 0.898 176.966 176.300 -0.387 0.000 1.092 33 R CA 1.168 57.121 56.100 -0.245 0.000 0.989 33 R CB -0.063 30.125 30.300 -0.187 0.000 0.876 33 R HN 0.363 nan 8.270 nan 0.000 0.457 34 N N -0.402 117.941 118.700 -0.595 0.000 2.280 34 N HA -0.022 4.718 4.740 -0.000 0.000 0.192 34 N C 0.745 175.848 175.510 -0.678 0.000 1.109 34 N CA 0.910 53.538 53.050 -0.702 0.000 0.855 34 N CB 0.993 38.856 38.487 -1.039 0.000 0.974 34 N HN 0.363 nan 8.380 nan 0.000 0.482 35 T N -2.505 111.680 114.554 -0.616 0.000 2.999 35 T HA 0.172 4.522 4.350 -0.000 0.000 0.247 35 T C 0.803 175.297 174.700 -0.344 0.000 1.012 35 T CA -0.312 61.461 62.100 -0.545 0.000 1.048 35 T CB 0.149 68.586 68.868 -0.718 0.000 1.020 35 T HN -0.140 nan 8.240 nan 0.000 0.478 36 L N 3.673 124.725 121.223 -0.286 0.000 2.720 36 L HA 0.031 4.371 4.340 -0.000 0.000 0.289 36 L C -0.041 176.735 176.870 -0.156 0.000 1.232 36 L CA 1.434 56.165 54.840 -0.181 0.000 0.915 36 L CB -0.554 41.414 42.059 -0.152 0.000 1.184 36 L HN 0.400 nan 8.230 nan 0.000 0.491 37 D N 2.048 122.377 120.400 -0.118 0.000 2.800 37 D HA -0.204 4.436 4.640 -0.000 0.000 0.232 37 D C -0.097 176.140 176.300 -0.106 0.000 1.137 37 D CA 1.015 54.956 54.000 -0.097 0.000 0.718 37 D CB -0.614 40.135 40.800 -0.084 0.000 1.084 37 D HN 0.611 nan 8.370 nan 0.000 0.432 38 K N -0.881 119.443 120.400 -0.126 0.000 2.430 38 K HA 0.622 4.942 4.320 -0.000 0.000 0.268 38 K C -2.808 173.718 176.600 -0.123 0.000 1.043 38 K CA -1.501 54.709 56.287 -0.129 0.000 0.899 38 K CB 2.183 34.582 32.500 -0.168 0.000 1.472 38 K HN -0.228 nan 8.250 nan 0.000 0.451 39 P HA 0.214 nan 4.420 nan 0.000 0.286 39 P C -1.429 175.789 177.300 -0.136 0.000 1.261 39 P CA -0.721 62.312 63.100 -0.111 0.000 0.821 39 P CB 1.093 32.741 31.700 -0.087 0.000 1.013 40 V N 0.738 120.572 119.914 -0.133 0.000 2.482 40 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 40 V C -0.545 175.451 176.094 -0.164 0.000 1.026 40 V CA -0.741 61.474 62.300 -0.141 0.000 0.856 40 V CB 1.012 32.776 31.823 -0.098 0.000 1.001 40 V HN 0.277 nan 8.190 nan 0.000 0.424 41 I N 7.266 127.702 120.570 -0.223 0.000 2.365 41 I HA 0.691 4.861 4.170 -0.000 0.000 0.291 41 I C 0.294 176.257 176.117 -0.256 0.000 1.004 41 I CA -0.153 60.975 61.300 -0.287 0.000 1.311 41 I CB 1.511 39.224 38.000 -0.479 0.000 1.401 41 I HN 0.929 nan 8.210 nan 0.000 0.491 42 M N 4.468 123.949 119.600 -0.198 0.000 2.721 42 M HA 0.784 5.264 4.480 -0.000 0.000 0.271 42 M C -0.969 175.276 176.300 -0.092 0.000 1.259 42 M CA -0.674 54.542 55.300 -0.141 0.000 0.835 42 M CB 2.093 34.660 32.600 -0.054 0.000 1.689 42 M HN 0.491 nan 8.290 nan 0.000 0.470 43 G N 0.399 109.178 108.800 -0.034 0.000 2.471 43 G HA2 0.446 4.406 3.960 -0.000 0.000 0.332 43 G HA3 0.446 4.406 3.960 -0.000 0.000 0.332 43 G C 0.069 175.020 174.900 0.083 0.000 1.176 43 G CA -0.752 44.365 45.100 0.029 0.000 0.949 43 G HN 1.005 nan 8.290 nan 0.000 0.488 44 R N -0.909 119.634 120.500 0.072 0.000 2.134 44 R HA -0.206 4.134 4.340 -0.000 0.000 0.248 44 R C 2.052 178.374 176.300 0.037 0.000 1.143 44 R CA 2.110 58.261 56.100 0.086 0.000 0.957 44 R CB -0.361 29.931 30.300 -0.013 0.000 0.867 44 R HN 0.748 nan 8.270 nan 0.000 0.441 45 H N -1.125 118.021 119.070 0.128 0.000 2.353 45 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 45 H C 2.080 177.434 175.328 0.044 0.000 1.090 45 H CA 1.909 58.002 56.048 0.075 0.000 1.327 45 H CB -0.304 29.483 29.762 0.042 0.000 1.383 45 H HN 0.284 nan 8.280 nan 0.000 0.508 46 T N 1.556 116.211 114.554 0.169 0.000 2.777 46 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 46 T C 1.800 176.538 174.700 0.064 0.000 1.040 46 T CA 1.036 63.182 62.100 0.076 0.000 1.141 46 T CB -0.398 68.493 68.868 0.039 0.000 0.868 46 T HN 0.574 nan 8.240 nan 0.000 0.444 47 W N 2.265 123.535 121.300 -0.050 0.000 2.335 47 W HA -0.172 4.488 4.660 0.000 0.000 0.311 47 W C 1.755 178.254 176.519 -0.033 0.000 1.213 47 W CA 1.360 58.663 57.345 -0.070 0.000 1.274 47 W CB -0.309 29.085 29.460 -0.111 0.000 1.148 47 W HN 0.366 nan 8.180 nan 0.000 0.498 48 E N 0.483 120.544 120.200 -0.231 0.000 2.058 48 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 48 E C 2.457 178.880 176.600 -0.295 0.000 0.997 48 E CA 2.640 58.852 56.400 -0.313 0.000 0.801 48 E CB -0.359 29.310 29.700 -0.051 0.000 0.746 48 E HN 0.283 nan 8.360 nan 0.000 0.450 49 S N 0.232 115.833 115.700 -0.166 0.000 2.423 49 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 49 S C 1.990 176.459 174.600 -0.218 0.000 1.014 49 S CA 0.564 58.672 58.200 -0.154 0.000 0.965 49 S CB -0.268 62.876 63.200 -0.094 0.000 0.785 49 S HN 0.149 nan 8.310 nan 0.000 0.495 50 I N 1.725 122.129 120.570 -0.275 0.000 2.233 50 I HA 0.090 4.260 4.170 -0.000 0.000 0.243 50 I C 2.244 178.126 176.117 -0.390 0.000 1.093 50 I CA 1.124 62.256 61.300 -0.279 0.000 1.380 50 I CB -0.792 37.081 38.000 -0.212 0.000 1.067 50 I HN 0.547 nan 8.210 nan 0.000 0.413 51 G N 1.609 109.986 108.800 -0.705 0.000 2.148 51 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 51 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 51 G C 0.247 174.794 174.900 -0.588 0.000 0.981 51 G CA 0.500 45.178 45.100 -0.704 0.000 0.670 51 G HN 0.617 nan 8.290 nan 0.000 0.528 52 R N -2.191 117.958 120.500 -0.585 0.000 2.739 52 R HA 0.607 4.947 4.340 -0.000 0.000 0.266 52 R C -3.394 172.961 176.300 0.092 0.000 1.044 52 R CA -1.646 54.370 56.100 -0.141 0.000 0.885 52 R CB -0.010 30.253 30.300 -0.062 0.000 1.260 52 R HN 0.020 nan 8.270 nan 0.000 0.477 53 P HA 0.066 nan 4.420 nan 0.000 0.268 53 P C -0.536 176.839 177.300 0.126 0.000 1.208 53 P CA -0.187 63.068 63.100 0.258 0.000 0.777 53 P CB 0.487 32.271 31.700 0.140 0.000 0.875 54 L N 4.427 125.713 121.223 0.105 0.000 2.261 54 L HA 0.273 4.613 4.340 -0.000 0.000 0.289 54 L C -1.879 175.015 176.870 0.040 0.000 1.059 54 L CA -2.155 52.729 54.840 0.074 0.000 0.816 54 L CB 0.651 42.771 42.059 0.101 0.000 1.191 54 L HN 0.180 nan 8.230 nan 0.000 0.431 55 P HA -0.007 nan 4.420 nan 0.000 0.264 55 P C 0.815 178.112 177.300 -0.005 0.000 1.183 55 P CA 0.565 63.672 63.100 0.012 0.000 0.763 55 P CB 0.776 32.483 31.700 0.012 0.000 0.807 56 G N 1.891 110.681 108.800 -0.017 0.000 2.136 56 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 56 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 56 G C 0.024 174.894 174.900 -0.051 0.000 0.989 56 G CA -0.194 44.885 45.100 -0.034 0.000 0.682 56 G HN 0.665 nan 8.290 nan 0.000 0.522 57 R N -0.741 119.732 120.500 -0.045 0.000 2.626 57 R HA 0.475 4.815 4.340 -0.000 0.000 0.274 57 R C -0.232 176.033 176.300 -0.059 0.000 1.031 57 R CA -0.939 55.123 56.100 -0.063 0.000 0.898 57 R CB 1.449 31.707 30.300 -0.070 0.000 1.222 57 R HN 0.133 nan 8.270 nan 0.000 0.455 58 K N 2.349 122.705 120.400 -0.073 0.000 2.363 58 K HA 0.105 4.425 4.320 -0.000 0.000 0.289 58 K C -0.735 175.803 176.600 -0.104 0.000 1.063 58 K CA 0.076 56.315 56.287 -0.081 0.000 0.967 58 K CB 0.351 32.804 32.500 -0.078 0.000 0.987 58 K HN 0.526 nan 8.250 nan 0.000 0.473 59 N N 5.779 124.407 118.700 -0.121 0.000 2.406 59 N HA 0.131 4.871 4.740 -0.000 0.000 0.251 59 N C -0.494 174.853 175.510 -0.271 0.000 1.069 59 N CA -0.173 52.778 53.050 -0.164 0.000 0.947 59 N CB 0.773 39.163 38.487 -0.161 0.000 1.111 59 N HN 0.417 nan 8.380 nan 0.000 0.497 60 I N 3.282 123.703 120.570 -0.247 0.000 2.428 60 I HA 0.354 4.524 4.170 -0.000 0.000 0.296 60 I C -0.085 175.814 176.117 -0.363 0.000 0.985 60 I CA -0.733 60.397 61.300 -0.283 0.000 1.260 60 I CB 1.212 39.105 38.000 -0.178 0.000 1.389 60 I HN 0.248 nan 8.210 nan 0.000 0.484 61 I N 6.236 126.534 120.570 -0.454 0.000 2.493 61 I HA 0.344 4.514 4.170 -0.000 0.000 0.298 61 I C -0.803 175.223 176.117 -0.153 0.000 0.998 61 I CA -0.584 60.444 61.300 -0.454 0.000 1.137 61 I CB 1.798 39.227 38.000 -0.951 0.000 1.310 61 I HN 0.284 nan 8.210 nan 0.000 0.445 62 L N 5.600 126.779 121.223 -0.074 0.000 2.353 62 L HA 0.741 5.081 4.340 -0.000 0.000 0.270 62 L C -0.596 176.320 176.870 0.077 0.000 1.003 62 L CA 0.290 55.151 54.840 0.035 0.000 0.862 62 L CB 0.749 42.849 42.059 0.067 0.000 1.221 62 L HN 0.648 nan 8.230 nan 0.000 0.430 63 S N 1.922 117.695 115.700 0.122 0.000 2.570 63 S HA 0.551 5.020 4.470 -0.000 0.000 0.270 63 S C 0.432 175.095 174.600 0.105 0.000 1.149 63 S CA -0.116 58.162 58.200 0.130 0.000 0.837 63 S CB 1.882 65.182 63.200 0.167 0.000 1.124 63 S HN 0.524 nan 8.310 nan 0.000 0.465 64 S N 1.069 116.812 115.700 0.073 0.000 2.421 64 S HA 0.128 4.598 4.470 -0.000 0.000 0.224 64 S C 0.349 174.962 174.600 0.021 0.000 1.035 64 S CA 0.602 58.830 58.200 0.046 0.000 0.953 64 S CB -0.155 63.070 63.200 0.041 0.000 0.810 64 S HN 0.679 nan 8.310 nan 0.000 0.497 65 Q N 1.658 121.467 119.800 0.016 0.000 2.443 65 Q HA 0.317 4.657 4.340 -0.000 0.000 0.232 65 Q C -2.180 173.760 176.000 -0.099 0.000 1.026 65 Q CA -1.277 54.504 55.803 -0.036 0.000 0.924 65 Q CB -0.199 28.516 28.738 -0.037 0.000 1.256 65 Q HN 0.192 nan 8.270 nan 0.000 0.519 66 P HA 0.459 nan 4.420 nan 0.000 0.282 66 P C -0.805 176.122 177.300 -0.622 0.000 1.287 66 P CA -0.597 62.323 63.100 -0.300 0.000 0.792 66 P CB 0.723 32.282 31.700 -0.235 0.000 1.163 67 G N -2.051 106.113 108.800 -1.059 0.000 2.620 67 G HA2 0.462 4.422 3.960 -0.000 0.000 0.301 67 G HA3 0.462 4.422 3.960 -0.000 0.000 0.301 67 G C 0.474 174.785 174.900 -0.981 0.000 1.347 67 G CA -0.161 43.922 45.100 -1.695 0.000 0.971 67 G HN 0.515 nan 8.290 nan 0.000 0.488 68 T N -1.808 112.435 114.554 -0.519 0.000 3.009 68 T HA 0.048 4.398 4.350 -0.000 0.000 0.258 68 T C 0.695 175.375 174.700 -0.033 0.000 1.063 68 T CA 0.684 62.656 62.100 -0.213 0.000 1.139 68 T CB -0.068 68.747 68.868 -0.089 0.000 0.890 68 T HN 0.367 nan 8.240 nan 0.000 0.471 69 D N 3.086 123.589 120.400 0.171 0.000 2.450 69 D HA -0.012 4.628 4.640 -0.000 0.000 0.247 69 D C 0.353 176.868 176.300 0.359 0.000 1.162 69 D CA 0.210 54.401 54.000 0.319 0.000 0.879 69 D CB 0.873 41.936 40.800 0.439 0.000 1.163 69 D HN 0.547 nan 8.370 nan 0.000 0.472 70 D N 2.908 123.425 120.400 0.194 0.000 2.349 70 D HA -0.027 4.613 4.640 -0.000 0.000 0.214 70 D C 1.067 177.423 176.300 0.094 0.000 1.063 70 D CA -0.096 53.991 54.000 0.145 0.000 0.847 70 D CB 0.043 40.890 40.800 0.078 0.000 0.933 70 D HN 0.329 nan 8.370 nan 0.000 0.513 71 R N 0.484 121.036 120.500 0.086 0.000 2.310 71 R HA 0.168 4.508 4.340 -0.000 0.000 0.202 71 R C 0.543 176.803 176.300 -0.068 0.000 0.933 71 R CA 0.088 56.208 56.100 0.032 0.000 1.054 71 R CB 0.742 31.091 30.300 0.082 0.000 0.985 71 R HN 0.197 nan 8.270 nan 0.000 0.489 72 V N -3.938 115.879 119.914 -0.161 0.000 3.160 72 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 72 V C -0.349 175.509 176.094 -0.393 0.000 1.181 72 V CA -0.961 61.088 62.300 -0.418 0.000 1.047 72 V CB 2.173 33.419 31.823 -0.961 0.000 1.068 72 V HN -0.211 nan 8.190 nan 0.000 0.441 73 T N 2.146 116.430 114.554 -0.451 0.000 2.837 73 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 73 T C -1.186 173.256 174.700 -0.430 0.000 0.984 73 T CA 0.240 62.186 62.100 -0.257 0.000 1.049 73 T CB 0.737 69.498 68.868 -0.179 0.000 0.947 73 T HN 0.699 nan 8.240 nan 0.000 0.472 74 W N 2.940 124.161 121.300 -0.132 0.000 2.573 74 W HA 0.622 5.282 4.660 -0.000 0.000 0.326 74 W C -0.088 176.384 176.519 -0.078 0.000 1.049 74 W CA -0.924 56.344 57.345 -0.128 0.000 1.220 74 W CB 0.678 30.058 29.460 -0.135 0.000 1.373 74 W HN 0.553 nan 8.180 nan 0.000 0.507 75 V N 0.153 120.146 119.914 0.133 0.000 3.158 75 V HA 0.628 4.748 4.120 -0.000 0.000 0.315 75 V C 0.172 176.326 176.094 0.101 0.000 1.148 75 V CA -1.127 61.230 62.300 0.093 0.000 1.042 75 V CB 2.563 34.419 31.823 0.055 0.000 1.101 75 V HN 0.607 nan 8.190 nan 0.000 0.448 76 K N 0.359 120.804 120.400 0.076 0.000 2.481 76 K HA 0.347 4.667 4.320 -0.000 0.000 0.210 76 K C 0.484 177.119 176.600 0.058 0.000 1.161 76 K CA 0.816 57.144 56.287 0.067 0.000 1.023 76 K CB 1.089 33.618 32.500 0.048 0.000 0.971 76 K HN 0.973 nan 8.250 nan 0.000 0.577 77 S N -1.694 114.041 115.700 0.058 0.000 2.806 77 S HA 0.364 4.834 4.470 -0.000 0.000 0.306 77 S C 1.075 175.711 174.600 0.060 0.000 1.167 77 S CA -0.694 57.532 58.200 0.042 0.000 0.847 77 S CB 1.383 64.594 63.200 0.019 0.000 1.216 77 S HN -0.233 nan 8.310 nan 0.000 0.532 78 V N 1.474 121.385 119.914 -0.005 0.000 2.379 78 V HA -0.037 4.083 4.120 -0.000 0.000 0.243 78 V C 2.017 178.113 176.094 0.003 0.000 1.035 78 V CA 1.937 64.198 62.300 -0.065 0.000 1.035 78 V CB -0.838 30.783 31.823 -0.337 0.000 0.673 78 V HN 0.869 nan 8.190 nan 0.000 0.457 79 D N -0.042 120.349 120.400 -0.014 0.000 2.178 79 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 79 D C 2.009 178.327 176.300 0.031 0.000 0.980 79 D CA 1.251 55.254 54.000 0.006 0.000 0.842 79 D CB 0.085 40.882 40.800 -0.006 0.000 0.948 79 D HN 0.591 nan 8.370 nan 0.000 0.472 80 E N 1.312 121.535 120.200 0.038 0.000 2.015 80 E HA -0.094 4.255 4.350 -0.000 0.000 0.191 80 E C 2.313 178.944 176.600 0.052 0.000 0.991 80 E CA 0.798 57.222 56.400 0.040 0.000 0.802 80 E CB -0.130 29.595 29.700 0.040 0.000 0.759 80 E HN 0.123 nan 8.360 nan 0.000 0.447 81 A N 1.798 124.665 122.820 0.080 0.000 1.909 81 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 81 A C 2.253 179.890 177.584 0.089 0.000 1.223 81 A CA 1.857 53.950 52.037 0.093 0.000 0.658 81 A CB -1.057 18.067 19.000 0.206 0.000 0.831 81 A HN 0.214 nan 8.150 nan 0.000 0.462 82 I N -0.679 119.968 120.570 0.129 0.000 2.208 82 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 82 I C 3.007 179.155 176.117 0.053 0.000 1.097 82 I CA 1.155 62.518 61.300 0.106 0.000 1.363 82 I CB -0.555 37.509 38.000 0.106 0.000 1.051 82 I HN 0.431 nan 8.210 nan 0.000 0.413 83 A N 0.964 123.807 122.820 0.040 0.000 1.858 83 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 83 A C 2.614 180.205 177.584 0.013 0.000 1.190 83 A CA 1.974 54.025 52.037 0.022 0.000 0.617 83 A CB -0.964 18.047 19.000 0.019 0.000 0.827 83 A HN 0.432 nan 8.150 nan 0.000 0.443 84 A N -0.664 122.162 122.820 0.011 0.000 1.915 84 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 84 A C 2.329 179.905 177.584 -0.014 0.000 1.198 84 A CA 2.068 54.103 52.037 -0.004 0.000 0.647 84 A CB -1.621 17.372 19.000 -0.011 0.000 0.825 84 A HN 0.673 nan 8.150 nan 0.000 0.456 85 C N -1.946 117.348 119.300 -0.010 0.000 2.391 85 C HA 0.293 4.753 4.460 -0.000 0.000 0.276 85 C C 1.871 176.851 174.990 -0.017 0.000 1.217 85 C CA 0.867 59.873 59.018 -0.020 0.000 1.766 85 C CB -1.834 25.899 27.740 -0.011 0.000 2.046 85 C HN 1.464 nan 8.230 nan 0.000 0.475 86 G N -0.593 108.204 108.800 -0.006 0.000 2.627 86 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 86 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 86 G C -0.851 174.046 174.900 -0.005 0.000 1.331 86 G CA -0.002 45.094 45.100 -0.007 0.000 0.891 86 G HN 0.270 nan 8.290 nan 0.000 0.539 87 D N 1.217 121.613 120.400 -0.007 0.000 2.563 87 D HA 0.441 5.081 4.640 -0.000 0.000 0.222 87 D C 0.706 177.000 176.300 -0.010 0.000 1.145 87 D CA 0.671 54.668 54.000 -0.005 0.000 1.001 87 D CB 0.308 41.106 40.800 -0.005 0.000 1.049 87 D HN 1.007 nan 8.370 nan 0.000 0.515 88 V N 0.799 120.707 119.914 -0.010 0.000 3.074 88 V HA 0.596 4.715 4.120 -0.000 0.000 0.314 88 V C -1.822 174.266 176.094 -0.010 0.000 1.117 88 V CA -1.390 60.900 62.300 -0.017 0.000 1.014 88 V CB 1.675 33.482 31.823 -0.027 0.000 1.057 88 V HN -0.022 nan 8.190 nan 0.000 0.438 89 P HA 0.156 nan 4.420 nan 0.000 0.221 89 P C 0.086 177.385 177.300 -0.002 0.000 1.155 89 P CA 0.911 64.007 63.100 -0.007 0.000 0.812 89 P CB 0.517 32.209 31.700 -0.013 0.000 0.801 90 E N -0.393 119.797 120.200 -0.017 0.000 2.343 90 E HA 0.398 4.748 4.350 -0.000 0.000 0.288 90 E C -1.355 175.216 176.600 -0.049 0.000 0.907 90 E CA -0.571 55.818 56.400 -0.018 0.000 0.792 90 E CB 1.366 31.052 29.700 -0.023 0.000 1.275 90 E HN -0.140 nan 8.360 nan 0.000 0.402 91 I N 4.043 124.594 120.570 -0.031 0.000 2.437 91 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 91 I C -0.156 175.909 176.117 -0.088 0.000 0.984 91 I CA -0.564 60.703 61.300 -0.055 0.000 1.214 91 I CB 1.288 39.282 38.000 -0.010 0.000 1.365 91 I HN 0.395 nan 8.210 nan 0.000 0.469 92 M N 6.050 125.564 119.600 -0.142 0.000 2.253 92 M HA 0.373 4.853 4.480 -0.000 0.000 0.314 92 M C -0.914 175.283 176.300 -0.172 0.000 1.019 92 M CA -0.744 54.456 55.300 -0.167 0.000 0.932 92 M CB 1.678 34.122 32.600 -0.260 0.000 1.606 92 M HN 0.116 nan 8.290 nan 0.000 0.430 93 V N 5.278 125.107 119.914 -0.141 0.000 2.408 93 V HA 0.255 4.374 4.120 -0.000 0.000 0.267 93 V C 1.336 177.416 176.094 -0.023 0.000 1.047 93 V CA -0.266 61.912 62.300 -0.204 0.000 0.937 93 V CB 0.539 32.200 31.823 -0.269 0.000 0.999 93 V HN 0.910 nan 8.190 nan 0.000 0.472 94 I N 1.993 122.515 120.570 -0.080 0.000 3.928 94 I HA 0.672 4.842 4.170 -0.000 0.000 0.335 94 I C 0.656 176.691 176.117 -0.136 0.000 1.325 94 I CA 0.347 61.683 61.300 0.060 0.000 1.107 94 I CB 0.056 38.182 38.000 0.211 0.000 1.014 94 I HN 0.775 nan 8.210 nan 0.000 0.400 95 G N 0.439 108.873 108.800 -0.610 0.000 2.497 95 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 95 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 95 G C -0.182 174.511 174.900 -0.346 0.000 1.288 95 G CA -0.590 44.058 45.100 -0.753 0.000 0.899 95 G HN 0.543 nan 8.290 nan 0.000 0.608 96 G N -0.593 108.080 108.800 -0.211 0.000 2.783 96 G HA2 0.604 4.564 3.960 -0.000 0.000 0.182 96 G HA3 0.604 4.564 3.960 -0.000 0.000 0.182 96 G C 1.674 176.480 174.900 -0.157 0.000 1.516 96 G CA 0.942 45.943 45.100 -0.165 0.000 1.079 96 G HN 1.898 nan 8.290 nan 0.000 0.573 97 G N -0.568 108.300 108.800 0.114 0.000 2.476 97 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 97 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 97 G C 1.803 176.786 174.900 0.138 0.000 1.164 97 G CA 1.348 46.573 45.100 0.209 0.000 0.768 97 G HN 0.568 nan 8.290 nan 0.000 0.560 98 R N -0.058 120.496 120.500 0.089 0.000 2.070 98 R HA -0.044 4.296 4.340 -0.000 0.000 0.233 98 R C 2.624 178.992 176.300 0.113 0.000 1.137 98 R CA 1.694 57.850 56.100 0.094 0.000 0.945 98 R CB -0.579 29.774 30.300 0.088 0.000 0.845 98 R HN 0.217 nan 8.270 nan 0.000 0.430 99 V N 0.705 120.665 119.914 0.076 0.000 2.324 99 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 99 V C 2.113 178.341 176.094 0.223 0.000 1.060 99 V CA 1.800 64.180 62.300 0.133 0.000 1.042 99 V CB -0.750 31.041 31.823 -0.053 0.000 0.650 99 V HN 0.351 nan 8.190 nan 0.000 0.450 100 Y N 0.916 121.277 120.300 0.102 0.000 2.165 100 Y HA -0.203 4.346 4.550 -0.000 0.000 0.286 100 Y C 2.534 178.448 175.900 0.022 0.000 1.155 100 Y CA 1.337 59.448 58.100 0.018 0.000 1.164 100 Y CB -0.744 37.608 38.460 -0.180 0.000 0.978 100 Y HN 0.401 nan 8.280 nan 0.000 0.513 101 E N -0.036 120.272 120.200 0.181 0.000 2.035 101 E HA -0.316 4.034 4.350 -0.000 0.000 0.204 101 E C 2.103 178.774 176.600 0.117 0.000 1.025 101 E CA 1.879 58.343 56.400 0.107 0.000 0.835 101 E CB -0.434 29.317 29.700 0.085 0.000 0.764 101 E HN 0.619 nan 8.360 nan 0.000 0.457 102 Q N -0.022 119.852 119.800 0.124 0.000 2.077 102 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 102 Q C 2.192 178.140 176.000 -0.088 0.000 0.989 102 Q CA 1.634 57.436 55.803 -0.002 0.000 0.853 102 Q CB -0.405 28.298 28.738 -0.058 0.000 0.907 102 Q HN 0.271 nan 8.270 nan 0.000 0.418 103 F N 0.675 120.671 119.950 0.076 0.000 2.259 103 F HA -0.126 4.401 4.527 0.000 0.000 0.298 103 F C 2.139 178.012 175.800 0.123 0.000 1.088 103 F CA 0.403 58.460 58.000 0.095 0.000 1.358 103 F CB -0.566 38.495 39.000 0.102 0.000 1.040 103 F HN 0.038 nan 8.300 nan 0.000 0.505 104 L N 1.963 123.349 121.223 0.271 0.000 1.997 104 L HA -0.232 4.108 4.340 -0.000 0.000 0.227 104 L C -0.580 176.432 176.870 0.237 0.000 1.087 104 L CA 2.472 57.456 54.840 0.240 0.000 0.797 104 L CB -2.077 40.083 42.059 0.169 0.000 0.902 104 L HN -0.027 nan 8.230 nan 0.000 0.441 105 P HA -0.172 nan 4.420 nan 0.000 0.223 105 P C 1.024 178.385 177.300 0.101 0.000 1.144 105 P CA 1.706 64.877 63.100 0.118 0.000 0.783 105 P CB -0.138 31.597 31.700 0.059 0.000 0.771 106 K N -1.001 119.468 120.400 0.115 0.000 2.308 106 K HA 0.255 4.575 4.320 -0.000 0.000 0.197 106 K C 1.155 177.853 176.600 0.164 0.000 1.049 106 K CA -0.041 56.310 56.287 0.107 0.000 0.991 106 K CB -0.012 32.535 32.500 0.077 0.000 0.836 106 K HN 0.022 nan 8.250 nan 0.000 0.500 107 A N 1.463 124.429 122.820 0.242 0.000 2.520 107 A HA -0.031 4.289 4.320 -0.000 0.000 0.235 107 A C 0.617 178.378 177.584 0.294 0.000 1.065 107 A CA 0.304 52.517 52.037 0.293 0.000 0.764 107 A CB 0.320 19.538 19.000 0.362 0.000 1.002 107 A HN 0.129 nan 8.150 nan 0.000 0.502 108 Q N -0.189 119.779 119.800 0.280 0.000 2.185 108 Q HA 0.223 4.563 4.340 -0.000 0.000 0.234 108 Q C -0.092 176.122 176.000 0.356 0.000 0.819 108 Q CA 0.538 56.478 55.803 0.228 0.000 0.961 108 Q CB 0.719 29.540 28.738 0.138 0.000 1.140 108 Q HN 0.815 nan 8.270 nan 0.000 0.492 109 K N 0.137 120.774 120.400 0.395 0.000 2.572 109 K HA 0.443 4.763 4.320 -0.000 0.000 0.263 109 K C -1.753 174.957 176.600 0.183 0.000 0.932 109 K CA -0.357 56.103 56.287 0.288 0.000 0.838 109 K CB 1.169 33.766 32.500 0.161 0.000 1.366 109 K HN -0.029 nan 8.250 nan 0.000 0.425 110 L N 3.396 124.587 121.223 -0.052 0.000 2.365 110 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 110 L C -1.385 175.418 176.870 -0.112 0.000 1.000 110 L CA -1.120 53.655 54.840 -0.109 0.000 0.819 110 L CB 1.636 43.402 42.059 -0.489 0.000 1.284 110 L HN 0.597 nan 8.230 nan 0.000 0.418 111 Y N 3.529 123.802 120.300 -0.045 0.000 2.338 111 Y HA 0.596 5.146 4.550 -0.000 0.000 0.328 111 Y C -0.372 175.565 175.900 0.061 0.000 0.965 111 Y CA -0.510 57.636 58.100 0.078 0.000 1.208 111 Y CB 1.478 39.943 38.460 0.008 0.000 1.132 111 Y HN 0.287 nan 8.280 nan 0.000 0.469 112 L N 3.040 124.353 121.223 0.150 0.000 2.362 112 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 112 L C -0.416 176.395 176.870 -0.099 0.000 1.002 112 L CA -0.799 53.963 54.840 -0.130 0.000 0.818 112 L CB 2.448 44.237 42.059 -0.450 0.000 1.298 112 L HN 0.440 nan 8.230 nan 0.000 0.420 113 T N 0.751 115.181 114.554 -0.206 0.000 2.770 113 T HA 0.380 4.730 4.350 -0.000 0.000 0.283 113 T C -0.504 173.946 174.700 -0.418 0.000 0.988 113 T CA -0.496 61.506 62.100 -0.163 0.000 0.957 113 T CB 0.484 69.324 68.868 -0.048 0.000 0.930 113 T HN 0.327 nan 8.240 nan 0.000 0.443 114 H N 3.742 122.773 119.070 -0.065 0.000 2.641 114 H HA 0.377 4.932 4.556 -0.000 0.000 0.295 114 H C -0.040 175.223 175.328 -0.107 0.000 1.070 114 H CA -0.350 55.652 56.048 -0.076 0.000 1.257 114 H CB 0.635 30.374 29.762 -0.039 0.000 1.393 114 H HN 0.447 nan 8.280 nan 0.000 0.464 115 I N 2.288 122.783 120.570 -0.124 0.000 2.577 115 I HA 0.000 4.170 4.170 -0.000 0.000 0.300 115 I C 0.893 176.960 176.117 -0.083 0.000 0.990 115 I CA -0.257 60.912 61.300 -0.218 0.000 1.283 115 I CB 1.066 38.661 38.000 -0.674 0.000 1.411 115 I HN 0.399 nan 8.210 nan 0.000 0.515 116 D N 6.253 126.647 120.400 -0.011 0.000 2.631 116 D HA 0.430 5.070 4.640 -0.000 0.000 0.227 116 D C -0.516 175.863 176.300 0.131 0.000 1.146 116 D CA 0.176 54.225 54.000 0.081 0.000 1.009 116 D CB 0.655 41.532 40.800 0.129 0.000 1.057 116 D HN 0.547 nan 8.370 nan 0.000 0.509 117 A N 1.548 124.404 122.820 0.060 0.000 2.488 117 A HA 0.397 4.717 4.320 -0.000 0.000 0.298 117 A C -0.468 177.188 177.584 0.120 0.000 1.044 117 A CA -0.744 51.359 52.037 0.109 0.000 0.693 117 A CB 1.769 20.773 19.000 0.007 0.000 1.272 117 A HN 0.141 nan 8.150 nan 0.000 0.402 118 E N 0.940 121.217 120.200 0.128 0.000 2.046 118 E HA 0.449 4.799 4.350 -0.000 0.000 0.279 118 E C -0.490 176.169 176.600 0.098 0.000 0.989 118 E CA -0.312 56.150 56.400 0.102 0.000 0.798 118 E CB 1.410 31.163 29.700 0.088 0.000 1.086 118 E HN 0.756 nan 8.360 nan 0.000 0.399 119 V N 0.926 120.892 119.914 0.087 0.000 2.789 119 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 119 V C -0.498 175.615 176.094 0.032 0.000 1.073 119 V CA -0.973 61.361 62.300 0.055 0.000 0.921 119 V CB 1.929 33.780 31.823 0.046 0.000 1.009 119 V HN 0.662 nan 8.190 nan 0.000 0.426 120 E N 3.354 123.565 120.200 0.018 0.000 2.001 120 E HA 0.587 4.937 4.350 -0.000 0.000 0.279 120 E C 0.143 176.740 176.600 -0.005 0.000 1.045 120 E CA -0.085 56.327 56.400 0.019 0.000 0.833 120 E CB 0.651 30.367 29.700 0.028 0.000 1.077 120 E HN 1.131 nan 8.360 nan 0.000 0.397 121 G N 3.104 111.889 108.800 -0.025 0.000 2.552 121 G HA2 0.135 4.095 3.960 -0.000 0.000 0.324 121 G HA3 0.135 4.095 3.960 -0.000 0.000 0.324 121 G C 0.110 174.996 174.900 -0.023 0.000 1.217 121 G CA -0.402 44.664 45.100 -0.056 0.000 0.989 121 G HN 0.576 nan 8.290 nan 0.000 0.490 122 D N -0.851 119.538 120.400 -0.019 0.000 2.269 122 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 122 D C 1.578 177.932 176.300 0.091 0.000 0.962 122 D CA 1.205 55.227 54.000 0.037 0.000 0.884 122 D CB -0.004 40.803 40.800 0.012 0.000 1.023 122 D HN 0.490 nan 8.370 nan 0.000 0.484 123 T N -0.628 113.940 114.554 0.023 0.000 2.829 123 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 123 T C -0.212 174.471 174.700 -0.029 0.000 0.990 123 T CA -0.642 61.510 62.100 0.086 0.000 1.028 123 T CB 1.846 70.774 68.868 0.101 0.000 0.951 123 T HN 0.020 nan 8.240 nan 0.000 0.460 124 H N 1.342 120.490 119.070 0.130 0.000 2.771 124 H HA 0.420 4.976 4.556 -0.000 0.000 0.367 124 H C -1.128 174.330 175.328 0.216 0.000 1.172 124 H CA -0.811 55.341 56.048 0.173 0.000 1.186 124 H CB 1.858 31.708 29.762 0.148 0.000 1.790 124 H HN 0.669 nan 8.280 nan 0.000 0.556 125 F N 3.270 123.354 119.950 0.224 0.000 2.396 125 F HA 0.254 4.781 4.527 0.000 0.000 0.343 125 F C -2.171 173.737 175.800 0.180 0.000 1.104 125 F CA -2.235 55.836 58.000 0.119 0.000 1.161 125 F CB 0.717 39.715 39.000 -0.003 0.000 1.146 125 F HN 0.259 nan 8.300 nan 0.000 0.522 126 P HA -0.066 nan 4.420 nan 0.000 0.269 126 P C -1.116 176.345 177.300 0.269 0.000 1.205 126 P CA 0.126 63.195 63.100 -0.052 0.000 0.780 126 P CB 0.474 32.073 31.700 -0.168 0.000 0.858 127 D N 0.784 121.306 120.400 0.203 0.000 2.277 127 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 127 D C -0.788 175.665 176.300 0.256 0.000 1.134 127 D CA 0.069 54.178 54.000 0.182 0.000 0.863 127 D CB -0.114 40.726 40.800 0.067 0.000 1.143 127 D HN 0.239 nan 8.370 nan 0.000 0.458 128 Y N 0.048 120.473 120.300 0.208 0.000 2.536 128 Y HA 0.523 5.073 4.550 -0.000 0.000 0.347 128 Y C -0.266 175.799 175.900 0.275 0.000 1.000 128 Y CA -1.496 56.773 58.100 0.281 0.000 1.051 128 Y CB 0.801 39.460 38.460 0.332 0.000 1.259 128 Y HN 0.183 nan 8.280 nan 0.000 0.468 129 E N 4.639 125.064 120.200 0.375 0.000 2.089 129 E HA 0.264 4.614 4.350 -0.000 0.000 0.284 129 E C -1.880 174.992 176.600 0.453 0.000 1.023 129 E CA -2.428 54.115 56.400 0.238 0.000 0.819 129 E CB 0.995 30.797 29.700 0.169 0.000 1.076 129 E HN 0.489 nan 8.360 nan 0.000 0.396 130 P HA -0.228 nan 4.420 nan 0.000 0.217 130 P C 0.814 178.315 177.300 0.334 0.000 1.151 130 P CA 1.162 64.462 63.100 0.334 0.000 0.849 130 P CB 0.253 32.018 31.700 0.108 0.000 0.787 131 D N -0.430 120.092 120.400 0.203 0.000 2.219 131 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 131 D C 0.969 177.326 176.300 0.094 0.000 0.970 131 D CA 0.985 55.061 54.000 0.127 0.000 0.851 131 D CB -0.641 40.202 40.800 0.071 0.000 0.943 131 D HN 0.028 nan 8.370 nan 0.000 0.488 132 D N -0.768 119.678 120.400 0.078 0.000 2.349 132 D HA 0.020 4.659 4.640 -0.000 0.000 0.224 132 D C -0.277 175.802 176.300 -0.367 0.000 1.029 132 D CA 0.235 54.136 54.000 -0.166 0.000 0.879 132 D CB -0.173 40.464 40.800 -0.272 0.000 0.906 132 D HN 0.338 nan 8.370 nan 0.000 0.528 133 W N 0.706 122.079 121.300 0.122 0.000 2.844 133 W HA 0.362 5.022 4.660 -0.000 0.000 0.340 133 W C 0.076 176.650 176.519 0.091 0.000 1.093 133 W CA -1.025 56.390 57.345 0.117 0.000 1.212 133 W CB 1.468 31.028 29.460 0.168 0.000 1.422 133 W HN -0.349 nan 8.180 nan 0.000 0.515 134 E N 1.281 121.694 120.200 0.354 0.000 2.187 134 E HA 0.410 4.760 4.350 -0.000 0.000 0.268 134 E C -0.768 175.962 176.600 0.217 0.000 0.896 134 E CA -0.588 55.945 56.400 0.221 0.000 0.766 134 E CB 1.672 31.456 29.700 0.140 0.000 1.142 134 E HN 0.246 nan 8.360 nan 0.000 0.408 135 S N 3.256 119.054 115.700 0.164 0.000 2.481 135 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 135 S C 0.830 175.508 174.600 0.131 0.000 1.247 135 S CA -0.276 58.006 58.200 0.137 0.000 1.053 135 S CB 0.810 64.069 63.200 0.099 0.000 0.925 135 S HN 0.517 nan 8.310 nan 0.000 0.491 136 V N 3.525 123.532 119.914 0.154 0.000 3.431 136 V HA 0.557 4.677 4.120 -0.000 0.000 0.253 136 V C -0.014 176.249 176.094 0.281 0.000 1.184 136 V CA 0.066 62.468 62.300 0.170 0.000 1.104 136 V CB -0.792 31.107 31.823 0.125 0.000 0.799 136 V HN 0.776 nan 8.190 nan 0.000 0.462 137 F N 1.018 121.005 119.950 0.061 0.000 2.690 137 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 137 F C -1.131 174.732 175.800 0.105 0.000 1.111 137 F CA -0.016 58.034 58.000 0.084 0.000 1.003 137 F CB 1.498 40.558 39.000 0.100 0.000 1.283 137 F HN 0.147 nan 8.300 nan 0.000 0.442 138 S N 3.591 118.928 115.700 -0.605 0.000 2.533 138 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 138 S C -1.618 172.563 174.600 -0.698 0.000 1.143 138 S CA -0.478 57.445 58.200 -0.462 0.000 0.891 138 S CB 1.932 65.024 63.200 -0.180 0.000 1.105 138 S HN 1.076 nan 8.310 nan 0.000 0.468 139 E N 2.420 122.345 120.200 -0.459 0.000 2.349 139 E HA 0.446 4.796 4.350 -0.000 0.000 0.290 139 E C -1.914 174.536 176.600 -0.251 0.000 0.901 139 E CA -0.804 55.391 56.400 -0.342 0.000 0.800 139 E CB 1.002 30.520 29.700 -0.302 0.000 1.303 139 E HN 0.565 nan 8.360 nan 0.000 0.397 140 F N 4.804 124.480 119.950 -0.457 0.000 2.385 140 F HA 0.469 4.996 4.527 -0.000 0.000 0.336 140 F C -0.695 174.647 175.800 -0.763 0.000 1.100 140 F CA 0.036 57.743 58.000 -0.490 0.000 1.116 140 F CB 0.839 39.625 39.000 -0.357 0.000 1.166 140 F HN 0.514 nan 8.300 nan 0.000 0.511 141 H N 3.629 121.584 119.070 -1.858 0.000 2.771 141 H HA 0.233 4.789 4.556 -0.000 0.000 0.361 141 H C -1.218 172.980 175.328 -1.882 0.000 1.108 141 H CA -0.880 54.205 56.048 -1.604 0.000 1.201 141 H CB 1.802 30.618 29.762 -1.577 0.000 1.681 141 H HN 0.583 nan 8.280 nan 0.000 0.534 142 D N 0.819 120.676 120.400 -0.905 0.000 2.312 142 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 142 D C 0.393 176.510 176.300 -0.307 0.000 1.086 142 D CA -0.589 53.110 54.000 -0.502 0.000 0.948 142 D CB 1.008 41.740 40.800 -0.113 0.000 1.162 142 D HN 0.600 nan 8.370 nan 0.000 0.446 143 A N 1.285 124.014 122.820 -0.152 0.000 2.475 143 A HA 0.411 4.731 4.320 -0.000 0.000 0.239 143 A C -0.067 177.501 177.584 -0.027 0.000 1.087 143 A CA 0.090 52.101 52.037 -0.045 0.000 0.779 143 A CB 0.033 19.002 19.000 -0.051 0.000 1.036 143 A HN 0.758 nan 8.150 nan 0.000 0.506 144 D N -1.998 118.407 120.400 0.009 0.000 3.103 144 D HA 0.464 5.104 4.640 -0.000 0.000 0.337 144 D C 0.394 176.702 176.300 0.013 0.000 1.356 144 D CA 0.088 54.092 54.000 0.008 0.000 0.951 144 D CB 0.366 41.177 40.800 0.018 0.000 1.438 144 D HN 0.564 nan 8.370 nan 0.000 0.562 145 A N -1.060 121.769 122.820 0.015 0.000 2.216 145 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 145 A C 1.443 179.041 177.584 0.022 0.000 1.160 145 A CA 1.368 53.414 52.037 0.015 0.000 0.725 145 A CB -0.533 18.475 19.000 0.014 0.000 0.784 145 A HN 0.424 nan 8.150 nan 0.000 0.472 146 Q N -0.786 119.032 119.800 0.030 0.000 2.619 146 Q HA 0.112 4.451 4.340 -0.000 0.000 0.230 146 Q C -0.315 175.710 176.000 0.041 0.000 0.871 146 Q CA -0.074 55.749 55.803 0.033 0.000 0.934 146 Q CB 0.043 28.799 28.738 0.031 0.000 1.183 146 Q HN 0.548 nan 8.270 nan 0.000 0.631 147 N N 2.129 120.860 118.700 0.052 0.000 2.422 147 N HA 0.044 4.784 4.740 -0.000 0.000 0.264 147 N C 0.610 176.171 175.510 0.084 0.000 1.063 147 N CA 0.173 53.260 53.050 0.063 0.000 0.959 147 N CB 1.624 40.160 38.487 0.081 0.000 1.087 147 N HN 0.160 nan 8.380 nan 0.000 0.483 148 S N 1.221 116.994 115.700 0.122 0.000 2.555 148 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 148 S C 0.142 174.664 174.600 -0.129 0.000 0.978 148 S CA 0.713 58.957 58.200 0.074 0.000 0.934 148 S CB -0.124 63.203 63.200 0.213 0.000 0.766 148 S HN 0.622 nan 8.310 nan 0.000 0.533 149 H N 0.419 119.515 119.070 0.043 0.000 3.016 149 H HA 0.583 5.139 4.556 -0.000 0.000 0.362 149 H C -0.573 174.792 175.328 0.062 0.000 1.233 149 H CA -0.409 55.655 56.048 0.027 0.000 1.124 149 H CB 1.604 31.345 29.762 -0.036 0.000 1.850 149 H HN 0.220 nan 8.280 nan 0.000 0.549 150 S N 0.878 116.624 115.700 0.077 0.000 2.601 150 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 150 S C -0.897 173.616 174.600 -0.146 0.000 1.305 150 S CA -0.565 57.498 58.200 -0.229 0.000 1.022 150 S CB 0.453 63.560 63.200 -0.155 0.000 0.940 150 S HN 0.631 nan 8.310 nan 0.000 0.525 151 Y N -2.342 117.668 120.300 -0.483 0.000 2.689 151 Y HA 0.746 5.296 4.550 -0.000 0.000 0.333 151 Y C -0.779 174.841 175.900 -0.466 0.000 1.208 151 Y CA -1.749 56.110 58.100 -0.401 0.000 1.055 151 Y CB 0.586 38.739 38.460 -0.513 0.000 1.304 151 Y HN 0.985 nan 8.280 nan 0.000 0.455 152 C N 1.966 121.162 119.300 -0.174 0.000 2.686 152 C HA 0.819 5.279 4.460 -0.000 0.000 0.318 152 C C -1.656 173.265 174.990 -0.115 0.000 1.160 152 C CA -0.792 58.123 59.018 -0.172 0.000 1.396 152 C CB -0.046 27.749 27.740 0.092 0.000 1.924 152 C HN 0.635 nan 8.230 nan 0.000 0.471 153 F N 3.582 123.499 119.950 -0.055 0.000 2.410 153 F HA 0.651 5.178 4.527 -0.000 0.000 0.349 153 F C 0.502 176.333 175.800 0.051 0.000 1.117 153 F CA -0.051 57.844 58.000 -0.175 0.000 1.104 153 F CB 0.985 39.714 39.000 -0.452 0.000 1.122 153 F HN 0.693 nan 8.300 nan 0.000 0.483 154 E N 3.351 123.790 120.200 0.399 0.000 2.340 154 E HA 0.685 5.035 4.350 -0.000 0.000 0.273 154 E C -1.564 175.247 176.600 0.352 0.000 0.891 154 E CA -0.632 55.982 56.400 0.357 0.000 0.757 154 E CB 2.234 32.115 29.700 0.303 0.000 1.231 154 E HN 0.545 nan 8.360 nan 0.000 0.439 155 I N 4.777 125.525 120.570 0.297 0.000 2.512 155 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 155 I C -0.908 175.231 176.117 0.036 0.000 1.069 155 I CA -0.620 60.709 61.300 0.049 0.000 1.056 155 I CB 1.307 39.276 38.000 -0.052 0.000 1.229 155 I HN 0.337 nan 8.210 nan 0.000 0.429 156 L N 5.340 126.541 121.223 -0.038 0.000 2.330 156 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 156 L C -0.320 176.670 176.870 0.200 0.000 1.013 156 L CA -0.720 54.175 54.840 0.090 0.000 0.816 156 L CB 1.950 44.024 42.059 0.026 0.000 1.287 156 L HN 0.510 nan 8.230 nan 0.000 0.435 157 E N 0.754 121.163 120.200 0.349 0.000 2.256 157 E HA 0.393 4.743 4.350 -0.000 0.000 0.267 157 E C -1.089 175.712 176.600 0.334 0.000 0.892 157 E CA -1.026 55.569 56.400 0.324 0.000 0.775 157 E CB 2.698 32.487 29.700 0.148 0.000 1.207 157 E HN 0.374 nan 8.360 nan 0.000 0.420 158 R N 2.762 123.316 120.500 0.089 0.000 2.316 158 R HA 0.136 4.476 4.340 -0.000 0.000 0.314 158 R C 0.220 176.402 176.300 -0.196 0.000 1.069 158 R CA 0.033 55.901 56.100 -0.388 0.000 0.959 158 R CB 0.433 30.408 30.300 -0.541 0.000 0.987 158 R HN 0.406 nan 8.270 nan 0.000 0.446 159 R N 0.000 120.372 120.500 -0.214 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 159 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535