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 1sql_1_L DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR NT 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 -0.000 0.000 0.244 1 G C 0.000 175.078 174.900 0.297 0.000 0.946 1 G CA 0.000 45.271 45.100 0.285 0.000 0.502 2 D N 0.798 121.302 120.400 0.173 0.000 2.354 2 D HA 0.470 5.110 4.640 -0.000 0.000 0.238 2 D C 0.587 176.862 176.300 -0.042 0.000 1.250 2 D CA 0.555 54.594 54.000 0.065 0.000 0.911 2 D CB 0.911 41.738 40.800 0.044 0.000 1.163 2 D HN 0.729 nan 8.370 nan 0.000 0.456 3 K N -0.877 119.426 120.400 -0.163 0.000 2.598 3 K HA 0.426 4.746 4.320 -0.000 0.000 0.271 3 K C -1.365 175.098 176.600 -0.228 0.000 0.947 3 K CA -0.805 55.271 56.287 -0.351 0.000 0.854 3 K CB 0.793 32.779 32.500 -0.856 0.000 1.401 3 K HN 0.169 nan 8.250 nan 0.000 0.415 4 L N 2.691 123.796 121.223 -0.197 0.000 2.305 4 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 4 L C -0.339 176.448 176.870 -0.140 0.000 1.085 4 L CA -1.115 53.665 54.840 -0.099 0.000 0.813 4 L CB 0.722 42.757 42.059 -0.041 0.000 1.157 4 L HN 0.487 nan 8.230 nan 0.000 0.436 5 I N 4.935 125.441 120.570 -0.105 0.000 2.362 5 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 5 I C -0.444 175.619 176.117 -0.090 0.000 0.994 5 I CA -0.515 60.717 61.300 -0.114 0.000 1.158 5 I CB 1.673 39.605 38.000 -0.114 0.000 1.315 5 I HN 0.405 nan 8.210 nan 0.000 0.451 6 L N 6.506 127.696 121.223 -0.054 0.000 2.353 6 L HA 0.399 4.739 4.340 -0.000 0.000 0.270 6 L C -0.092 176.767 176.870 -0.018 0.000 1.003 6 L CA -0.325 54.503 54.840 -0.021 0.000 0.862 6 L CB 1.183 43.280 42.059 0.065 0.000 1.221 6 L HN 0.393 nan 8.230 nan 0.000 0.430 7 K N 1.872 122.245 120.400 -0.045 0.000 2.182 7 K HA 0.708 5.028 4.320 -0.000 0.000 0.262 7 K C 0.793 177.364 176.600 -0.050 0.000 0.957 7 K CA 0.088 56.349 56.287 -0.044 0.000 0.842 7 K CB 1.558 34.026 32.500 -0.052 0.000 1.099 7 K HN 0.573 nan 8.250 nan 0.000 0.438 8 G N 3.993 112.759 108.800 -0.058 0.000 2.323 8 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.292 8 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.292 8 G C -0.277 174.558 174.900 -0.108 0.000 1.040 8 G CA 0.340 45.391 45.100 -0.081 0.000 0.942 8 G HN 0.473 nan 8.290 nan 0.000 0.506 9 L N -0.421 120.734 121.223 -0.113 0.000 2.410 9 L HA 0.323 4.662 4.340 -0.000 0.000 0.273 9 L C 0.852 177.450 176.870 -0.453 0.000 1.144 9 L CA 0.305 54.987 54.840 -0.262 0.000 0.863 9 L CB 0.627 42.588 42.059 -0.164 0.000 1.140 9 L HN 0.136 nan 8.230 nan 0.000 0.463 10 K N 4.250 124.309 120.400 -0.569 0.000 2.274 10 K HA 0.638 4.958 4.320 -0.000 0.000 0.262 10 K C -1.354 174.924 176.600 -0.536 0.000 0.961 10 K CA -0.440 55.612 56.287 -0.391 0.000 0.833 10 K CB 1.654 34.051 32.500 -0.172 0.000 1.102 10 K HN 0.198 nan 8.250 nan 0.000 0.436 11 F N 1.362 121.379 119.950 0.112 0.000 2.578 11 F HA 0.250 4.777 4.527 -0.000 0.000 0.311 11 F C -0.370 175.536 175.800 0.176 0.000 1.094 11 F CA -1.094 56.985 58.000 0.131 0.000 0.923 11 F CB 0.925 39.971 39.000 0.076 0.000 1.230 11 F HN 0.384 nan 8.300 nan 0.000 0.450 12 Y N 1.208 121.668 120.300 0.266 0.000 2.309 12 Y HA 0.636 5.186 4.550 -0.000 0.000 0.327 12 Y C 0.297 176.265 175.900 0.113 0.000 1.172 12 Y CA 0.138 58.314 58.100 0.126 0.000 1.280 12 Y CB 0.951 39.429 38.460 0.030 0.000 1.234 12 Y HN 0.706 nan 8.280 nan 0.000 0.512 13 G N 3.069 111.678 108.800 -0.319 0.000 2.687 13 G HA2 0.390 4.349 3.960 -0.000 0.000 0.291 13 G HA3 0.390 4.349 3.960 -0.000 0.000 0.291 13 G C -1.545 172.986 174.900 -0.615 0.000 1.420 13 G CA -0.797 44.161 45.100 -0.237 0.000 0.796 13 G HN 0.465 nan 8.290 nan 0.000 0.485 14 F N 0.441 120.235 119.950 -0.261 0.000 2.764 14 F HA 0.336 4.863 4.527 -0.000 0.000 0.310 14 F C 0.848 176.544 175.800 -0.172 0.000 1.124 14 F CA -0.691 57.222 58.000 -0.145 0.000 1.252 14 F CB 0.127 39.071 39.000 -0.093 0.000 1.010 14 F HN 0.189 nan 8.300 nan 0.000 0.518 15 H N 0.798 119.948 119.070 0.133 0.000 2.707 15 H HA 0.655 5.210 4.556 -0.000 0.000 0.359 15 H C 0.706 176.157 175.328 0.205 0.000 1.113 15 H CA 0.283 56.374 56.048 0.072 0.000 1.422 15 H CB 1.069 30.714 29.762 -0.195 0.000 1.443 15 H HN 0.351 nan 8.280 nan 0.000 0.591 16 G N -0.984 107.967 108.800 0.252 0.000 2.368 16 G HA2 0.296 4.256 3.960 -0.000 0.000 0.303 16 G HA3 0.296 4.256 3.960 -0.000 0.000 0.303 16 G C 0.177 175.150 174.900 0.122 0.000 1.590 16 G CA -0.127 45.083 45.100 0.183 0.000 0.938 16 G HN 0.644 nan 8.290 nan 0.000 0.675 17 A N 0.616 123.492 122.820 0.094 0.000 1.898 17 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 17 A C 1.363 178.983 177.584 0.061 0.000 1.183 17 A CA 0.980 53.058 52.037 0.068 0.000 0.622 17 A CB -0.282 18.751 19.000 0.055 0.000 0.824 17 A HN 0.779 nan 8.150 nan 0.000 0.444 18 I N 0.263 120.869 120.570 0.060 0.000 2.648 18 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 18 I C 1.814 177.967 176.117 0.059 0.000 1.153 18 I CA 0.311 61.642 61.300 0.052 0.000 1.426 18 I CB 0.020 38.047 38.000 0.045 0.000 1.381 18 I HN 0.289 nan 8.210 nan 0.000 0.571 19 A N 5.764 128.614 122.820 0.051 0.000 1.865 19 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 19 A C 1.944 179.566 177.584 0.064 0.000 1.191 19 A CA 1.531 53.599 52.037 0.053 0.000 0.623 19 A CB -0.471 18.554 19.000 0.041 0.000 0.826 19 A HN 0.756 nan 8.150 nan 0.000 0.444 20 E N 0.130 120.365 120.200 0.058 0.000 2.118 20 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 20 E C 1.895 178.545 176.600 0.084 0.000 0.992 20 E CA 1.432 57.871 56.400 0.065 0.000 0.804 20 E CB -0.299 29.431 29.700 0.050 0.000 0.741 20 E HN 0.757 nan 8.360 nan 0.000 0.458 21 E N 0.255 120.501 120.200 0.077 0.000 2.085 21 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 21 E C 2.002 178.684 176.600 0.136 0.000 0.994 21 E CA 1.064 57.513 56.400 0.083 0.000 0.801 21 E CB -0.122 29.626 29.700 0.079 0.000 0.743 21 E HN 0.178 nan 8.360 nan 0.000 0.453 22 R N -0.108 120.481 120.500 0.150 0.000 2.285 22 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 22 R C 2.055 178.513 176.300 0.263 0.000 1.068 22 R CA 1.090 57.310 56.100 0.200 0.000 1.004 22 R CB 0.008 30.384 30.300 0.127 0.000 0.873 22 R HN 0.095 nan 8.270 nan 0.000 0.467 23 T N 0.626 115.310 114.554 0.216 0.000 2.837 23 T HA 0.082 4.431 4.350 -0.000 0.000 0.248 23 T C 1.776 176.686 174.700 0.350 0.000 1.033 23 T CA 0.505 62.731 62.100 0.210 0.000 1.150 23 T CB 0.008 68.949 68.868 0.121 0.000 0.865 23 T HN 0.057 nan 8.240 nan 0.000 0.425 24 L N 0.633 122.012 121.223 0.260 0.000 2.093 24 L HA 0.171 4.511 4.340 -0.000 0.000 0.208 24 L C 1.604 178.624 176.870 0.250 0.000 1.085 24 L CA 0.811 55.800 54.840 0.249 0.000 0.755 24 L CB -1.044 41.096 42.059 0.135 0.000 0.904 24 L HN 0.597 nan 8.230 nan 0.000 0.435 25 G N -0.018 108.810 108.800 0.047 0.000 2.760 25 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.246 25 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.246 25 G C -0.770 173.801 174.900 -0.548 0.000 1.359 25 G CA 0.007 44.774 45.100 -0.555 0.000 0.861 25 G HN 0.524 nan 8.290 nan 0.000 0.541 26 Q N -2.457 116.625 119.800 -1.196 0.000 2.943 26 Q HA 0.583 4.922 4.340 -0.000 0.000 0.305 26 Q C -0.973 174.341 176.000 -1.143 0.000 0.873 26 Q CA -1.246 53.977 55.803 -0.966 0.000 0.773 26 Q CB 0.411 28.779 28.738 -0.617 0.000 1.501 26 Q HN 0.759 nan 8.270 nan 0.000 0.442 27 M N 1.219 120.409 119.600 -0.683 0.000 2.249 27 M HA 0.495 4.975 4.480 -0.000 0.000 0.351 27 M C -1.182 174.782 176.300 -0.560 0.000 1.180 27 M CA 0.124 55.184 55.300 -0.400 0.000 1.127 27 M CB -0.151 32.355 32.600 -0.157 0.000 1.546 27 M HN 0.575 nan 8.290 nan 0.000 0.461 28 F N 2.535 122.433 119.950 -0.086 0.000 2.540 28 F HA 0.503 5.029 4.527 -0.000 0.000 0.317 28 F C -0.529 175.245 175.800 -0.044 0.000 1.104 28 F CA -0.885 57.093 58.000 -0.037 0.000 0.913 28 F CB 1.427 40.447 39.000 0.033 0.000 1.170 28 F HN 0.230 nan 8.300 nan 0.000 0.450 29 L N 3.819 125.079 121.223 0.063 0.000 2.282 29 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 29 L C -0.582 176.273 176.870 -0.025 0.000 1.033 29 L CA -0.642 54.166 54.840 -0.054 0.000 0.807 29 L CB 1.545 43.493 42.059 -0.184 0.000 1.209 29 L HN 0.306 nan 8.230 nan 0.000 0.423 30 V N 2.169 122.075 119.914 -0.014 0.000 2.540 30 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 30 V C -0.937 175.157 176.094 -0.000 0.000 1.035 30 V CA -0.828 61.488 62.300 0.027 0.000 0.873 30 V CB 2.088 33.992 31.823 0.135 0.000 0.992 30 V HN 0.552 nan 8.190 nan 0.000 0.428 31 D N 4.067 124.467 120.400 -0.000 0.000 2.375 31 D HA 0.630 5.270 4.640 -0.000 0.000 0.247 31 D C -0.836 175.485 176.300 0.034 0.000 1.061 31 D CA -0.203 53.799 54.000 0.003 0.000 0.834 31 D CB 2.186 42.981 40.800 -0.008 0.000 1.247 31 D HN 0.204 nan 8.370 nan 0.000 0.489 32 I N 1.985 122.573 120.570 0.029 0.000 2.478 32 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 32 I C -0.794 175.312 176.117 -0.018 0.000 1.042 32 I CA -0.682 60.640 61.300 0.037 0.000 1.067 32 I CB 1.866 39.897 38.000 0.052 0.000 1.233 32 I HN 0.115 nan 8.210 nan 0.000 0.431 33 D N 5.442 125.822 120.400 -0.033 0.000 2.425 33 D HA 0.571 5.211 4.640 -0.000 0.000 0.240 33 D C -0.050 176.109 176.300 -0.235 0.000 1.080 33 D CA -0.123 53.727 54.000 -0.251 0.000 0.836 33 D CB 2.152 42.687 40.800 -0.441 0.000 1.125 33 D HN 0.575 nan 8.370 nan 0.000 0.525 34 A N 3.145 125.820 122.820 -0.242 0.000 2.249 34 A HA 0.354 4.674 4.320 -0.000 0.000 0.314 34 A C -0.506 176.986 177.584 -0.153 0.000 1.290 34 A CA -0.808 51.182 52.037 -0.078 0.000 0.893 34 A CB 0.583 19.562 19.000 -0.035 0.000 1.165 34 A HN 0.477 nan 8.150 nan 0.000 0.530 35 W N 2.749 124.107 121.300 0.098 0.000 2.345 35 W HA 0.465 5.125 4.660 -0.000 0.000 0.308 35 W C -0.357 176.205 176.519 0.070 0.000 1.273 35 W CA 0.223 57.627 57.345 0.097 0.000 1.243 35 W CB 1.481 31.025 29.460 0.142 0.000 1.260 35 W HN 0.540 nan 8.180 nan 0.000 0.509 36 V N 3.772 123.800 119.914 0.190 0.000 2.966 36 V HA 0.126 4.246 4.120 -0.000 0.000 0.288 36 V C -0.543 175.611 176.094 0.101 0.000 1.380 36 V CA -0.565 61.817 62.300 0.137 0.000 0.966 36 V CB 1.955 33.829 31.823 0.084 0.000 1.115 36 V HN 0.399 nan 8.190 nan 0.000 0.436 37 S N 5.444 121.203 115.700 0.097 0.000 2.498 37 S HA 0.345 4.815 4.470 -0.000 0.000 0.281 37 S C 0.745 175.373 174.600 0.048 0.000 1.265 37 S CA -0.164 58.081 58.200 0.074 0.000 1.071 37 S CB 0.147 63.387 63.200 0.067 0.000 0.894 37 S HN 0.674 nan 8.310 nan 0.000 0.491 38 L N 4.365 125.610 121.223 0.036 0.000 2.607 38 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 38 L C 2.144 179.025 176.870 0.019 0.000 1.123 38 L CA -0.122 54.730 54.840 0.020 0.000 0.890 38 L CB -0.289 41.777 42.059 0.011 0.000 1.103 38 L HN 0.535 nan 8.230 nan 0.000 0.468 39 K N 1.753 122.169 120.400 0.025 0.000 2.001 39 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 39 K C 2.038 178.648 176.600 0.017 0.000 1.050 39 K CA 1.861 58.161 56.287 0.022 0.000 0.934 39 K CB -0.100 32.415 32.500 0.025 0.000 0.718 39 K HN 0.059 nan 8.250 nan 0.000 0.443 40 K N -0.555 119.856 120.400 0.019 0.000 2.015 40 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 40 K C 1.960 178.566 176.600 0.010 0.000 1.052 40 K CA 1.947 58.243 56.287 0.015 0.000 0.937 40 K CB -0.490 32.021 32.500 0.018 0.000 0.719 40 K HN 0.264 nan 8.250 nan 0.000 0.446 41 A N 0.318 123.143 122.820 0.007 0.000 1.933 41 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 41 A C 2.305 179.889 177.584 -0.000 0.000 1.175 41 A CA 1.801 53.837 52.037 -0.000 0.000 0.628 41 A CB -1.031 17.964 19.000 -0.008 0.000 0.814 41 A HN 0.598 nan 8.150 nan 0.000 0.444 42 G N -0.732 108.071 108.800 0.004 0.000 2.509 42 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 42 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 42 G C 1.228 176.131 174.900 0.005 0.000 1.124 42 G CA 0.878 45.981 45.100 0.005 0.000 0.776 42 G HN 0.692 nan 8.290 nan 0.000 0.547 43 E N -0.167 120.036 120.200 0.006 0.000 2.473 43 E HA 0.033 4.383 4.350 -0.000 0.000 0.204 43 E C 2.165 178.767 176.600 0.004 0.000 0.994 43 E CA 0.613 57.016 56.400 0.006 0.000 0.945 43 E CB 0.492 30.197 29.700 0.008 0.000 0.990 43 E HN 0.501 nan 8.360 nan 0.000 0.493 44 S N 0.061 115.762 115.700 0.003 0.000 2.526 44 S HA 0.013 4.483 4.470 -0.000 0.000 0.220 44 S C 0.641 175.240 174.600 -0.002 0.000 1.017 44 S CA 0.218 58.419 58.200 0.001 0.000 0.930 44 S CB 0.317 63.518 63.200 0.002 0.000 0.856 44 S HN 0.054 nan 8.310 nan 0.000 0.497 45 D N 1.710 122.108 120.400 -0.004 0.000 2.737 45 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 45 D C -0.369 175.924 176.300 -0.012 0.000 1.155 45 D CA 0.848 54.843 54.000 -0.008 0.000 0.667 45 D CB -1.998 38.799 40.800 -0.005 0.000 1.060 45 D HN 0.803 nan 8.370 nan 0.000 0.427 46 N N 0.109 118.801 118.700 -0.013 0.000 2.392 46 N HA 0.247 4.987 4.740 -0.000 0.000 0.283 46 N C 1.380 176.876 175.510 -0.024 0.000 1.003 46 N CA -0.803 52.238 53.050 -0.015 0.000 0.892 46 N CB 0.701 39.184 38.487 -0.007 0.000 1.193 46 N HN 0.089 nan 8.380 nan 0.000 0.487 47 L N 3.203 124.405 121.223 -0.035 0.000 2.127 47 L HA -0.141 4.198 4.340 -0.000 0.000 0.211 47 L C 1.638 178.484 176.870 -0.040 0.000 1.089 47 L CA 1.502 56.309 54.840 -0.055 0.000 0.757 47 L CB -0.110 41.909 42.059 -0.066 0.000 0.899 47 L HN 0.734 nan 8.230 nan 0.000 0.434 48 E N -0.564 119.625 120.200 -0.019 0.000 2.409 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 48 E C 0.700 177.303 176.600 0.005 0.000 1.024 48 E CA 0.654 57.053 56.400 -0.002 0.000 0.861 48 E CB 0.020 29.723 29.700 0.005 0.000 0.788 48 E HN 0.496 nan 8.360 nan 0.000 0.521 49 D N 0.060 120.459 120.400 -0.002 0.000 2.328 49 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 49 D C 0.471 176.773 176.300 0.003 0.000 1.072 49 D CA 0.483 54.487 54.000 0.006 0.000 0.850 49 D CB 0.634 41.437 40.800 0.005 0.000 0.922 49 D HN -0.007 nan 8.370 nan 0.000 0.516 50 T N -0.951 113.596 114.554 -0.013 0.000 2.618 50 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 50 T C -1.563 173.106 174.700 -0.050 0.000 1.027 50 T CA -0.671 61.411 62.100 -0.028 0.000 1.063 50 T CB 1.110 69.948 68.868 -0.050 0.000 1.440 50 T HN -0.290 nan 8.240 nan 0.000 0.505 51 I N 2.554 123.064 120.570 -0.101 0.000 2.378 51 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 51 I C 0.552 176.518 176.117 -0.251 0.000 0.992 51 I CA -0.604 60.579 61.300 -0.196 0.000 1.154 51 I CB 1.244 39.061 38.000 -0.306 0.000 1.315 51 I HN 0.614 nan 8.210 nan 0.000 0.448 52 S N 5.323 120.864 115.700 -0.264 0.000 2.516 52 S HA 0.084 4.553 4.470 -0.000 0.000 0.282 52 S C 1.136 175.567 174.600 -0.282 0.000 1.286 52 S CA -0.212 57.791 58.200 -0.328 0.000 1.066 52 S CB 0.101 63.167 63.200 -0.223 0.000 0.884 52 S HN 0.458 nan 8.310 nan 0.000 0.491 53 Y N 3.365 123.611 120.300 -0.090 0.000 2.574 53 Y HA 0.062 4.611 4.550 -0.000 0.000 0.294 53 Y C 1.649 177.560 175.900 0.018 0.000 1.142 53 Y CA 0.230 58.295 58.100 -0.059 0.000 1.314 53 Y CB -0.624 37.811 38.460 -0.041 0.000 0.991 53 Y HN 0.416 nan 8.280 nan 0.000 0.555 54 V N 1.109 121.128 119.914 0.174 0.000 2.307 54 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 54 V C 1.904 178.122 176.094 0.207 0.000 1.045 54 V CA 2.132 64.555 62.300 0.205 0.000 1.024 54 V CB -0.494 31.378 31.823 0.083 0.000 0.651 54 V HN 0.380 nan 8.190 nan 0.000 0.449 55 D N 0.126 120.581 120.400 0.092 0.000 2.117 55 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 55 D C 2.060 178.457 176.300 0.162 0.000 0.987 55 D CA 1.373 55.457 54.000 0.140 0.000 0.829 55 D CB -0.142 40.733 40.800 0.126 0.000 0.961 55 D HN 0.403 nan 8.370 nan 0.000 0.460 56 I N 0.033 120.611 120.570 0.013 0.000 2.202 56 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 56 I C 2.269 178.480 176.117 0.157 0.000 1.091 56 I CA 0.541 61.868 61.300 0.045 0.000 1.368 56 I CB -0.249 37.718 38.000 -0.056 0.000 1.058 56 I HN -0.103 nan 8.210 nan 0.000 0.410 57 F N 2.213 122.222 119.950 0.098 0.000 2.069 57 F HA -0.330 4.197 4.527 -0.000 0.000 0.298 57 F C 2.888 178.764 175.800 0.126 0.000 1.113 57 F CA 2.058 60.149 58.000 0.151 0.000 1.214 57 F CB -0.423 38.679 39.000 0.171 0.000 0.978 57 F HN 0.130 nan 8.300 nan 0.000 0.474 58 S N 0.653 116.515 115.700 0.270 0.000 2.399 58 S HA -0.250 4.220 4.470 -0.000 0.000 0.231 58 S C 2.158 176.724 174.600 -0.056 0.000 1.022 58 S CA 1.366 59.628 58.200 0.104 0.000 0.983 58 S CB -1.220 62.096 63.200 0.193 0.000 0.803 58 S HN 0.633 nan 8.310 nan 0.000 0.480 59 L N 1.163 122.393 121.223 0.013 0.000 2.027 59 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 59 L C 2.857 179.654 176.870 -0.121 0.000 1.074 59 L CA 1.457 56.294 54.840 -0.005 0.000 0.745 59 L CB -0.923 41.210 42.059 0.123 0.000 0.898 59 L HN 0.421 nan 8.230 nan 0.000 0.433 60 A N 0.158 122.885 122.820 -0.156 0.000 1.883 60 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 60 A C 2.400 179.655 177.584 -0.547 0.000 1.186 60 A CA 2.149 54.046 52.037 -0.234 0.000 0.624 60 A CB -0.679 18.250 19.000 -0.118 0.000 0.822 60 A HN 0.532 nan 8.150 nan 0.000 0.444 61 K N -0.110 119.744 120.400 -0.910 0.000 2.032 61 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 61 K C 2.109 178.294 176.600 -0.692 0.000 1.048 61 K CA 1.905 57.337 56.287 -1.424 0.000 0.927 61 K CB -0.280 31.560 32.500 -1.100 0.000 0.712 61 K HN 0.633 nan 8.250 nan 0.000 0.441 62 E N 0.362 120.332 120.200 -0.382 0.000 2.070 62 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 62 E C 2.008 178.504 176.600 -0.173 0.000 1.004 62 E CA 1.456 57.732 56.400 -0.206 0.000 0.805 62 E CB 0.005 29.632 29.700 -0.123 0.000 0.744 62 E HN 0.311 nan 8.360 nan 0.000 0.451 63 I N 0.936 121.395 120.570 -0.186 0.000 2.163 63 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 63 I C 2.616 178.678 176.117 -0.092 0.000 1.081 63 I CA 0.779 62.004 61.300 -0.124 0.000 1.353 63 I CB -1.140 36.785 38.000 -0.126 0.000 1.054 63 I HN 0.117 nan 8.210 nan 0.000 0.407 64 V N 1.018 120.827 119.914 -0.175 0.000 2.392 64 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 64 V C 2.057 178.150 176.094 -0.002 0.000 1.059 64 V CA 1.632 63.884 62.300 -0.080 0.000 1.051 64 V CB -0.795 30.936 31.823 -0.153 0.000 0.658 64 V HN 0.458 nan 8.190 nan 0.000 0.455 65 E N 0.122 120.264 120.200 -0.097 0.000 2.489 65 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 65 E C 1.276 177.898 176.600 0.036 0.000 1.057 65 E CA 0.262 56.667 56.400 0.008 0.000 0.866 65 E CB 0.133 29.822 29.700 -0.018 0.000 0.916 65 E HN 0.663 nan 8.360 nan 0.000 0.500 66 G N 0.865 109.674 108.800 0.015 0.000 2.510 66 G HA2 0.072 4.032 3.960 -0.000 0.000 0.280 66 G HA3 0.072 4.032 3.960 -0.000 0.000 0.280 66 G C -0.212 174.706 174.900 0.031 0.000 1.386 66 G CA -0.589 44.522 45.100 0.019 0.000 1.047 66 G HN 0.086 nan 8.290 nan 0.000 0.527 67 S N 1.269 116.980 115.700 0.019 0.000 2.642 67 S HA 0.088 4.558 4.470 -0.000 0.000 0.308 67 S C -1.770 172.874 174.600 0.073 0.000 1.255 67 S CA -0.730 57.477 58.200 0.012 0.000 1.057 67 S CB 0.167 63.372 63.200 0.008 0.000 0.785 67 S HN 0.410 nan 8.310 nan 0.000 0.500 68 P HA 0.186 nan 4.420 nan 0.000 0.271 68 P C -0.688 176.734 177.300 0.203 0.000 1.226 68 P CA -0.266 62.886 63.100 0.085 0.000 0.765 68 P CB 0.448 32.176 31.700 0.047 0.000 0.835 69 R N 3.089 123.848 120.500 0.431 0.000 2.758 69 R HA 0.329 4.669 4.340 -0.000 0.000 0.265 69 R C 1.372 177.765 176.300 0.155 0.000 1.016 69 R CA -0.946 55.260 56.100 0.177 0.000 1.040 69 R CB 0.329 30.628 30.300 -0.002 0.000 1.152 69 R HN 0.407 nan 8.270 nan 0.000 0.503 70 N N 0.442 119.190 118.700 0.080 0.000 2.250 70 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 70 N C 0.358 175.910 175.510 0.070 0.000 1.017 70 N CA 0.926 54.023 53.050 0.078 0.000 0.866 70 N CB 0.231 38.749 38.487 0.051 0.000 0.985 70 N HN 0.317 nan 8.380 nan 0.000 0.429 71 L N 0.628 121.866 121.223 0.025 0.000 2.330 71 L HA 0.366 4.705 4.340 -0.000 0.000 0.271 71 L C 1.487 178.326 176.870 -0.052 0.000 1.013 71 L CA -0.586 54.260 54.840 0.009 0.000 0.816 71 L CB 2.014 44.075 42.059 0.004 0.000 1.287 71 L HN -0.158 nan 8.230 nan 0.000 0.435 72 L N 0.347 121.560 121.223 -0.016 0.000 2.109 72 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 72 L C 2.045 178.876 176.870 -0.066 0.000 1.086 72 L CA 1.060 55.871 54.840 -0.049 0.000 0.760 72 L CB -0.183 41.905 42.059 0.047 0.000 0.910 72 L HN 0.738 nan 8.230 nan 0.000 0.437 73 E N 0.049 120.232 120.200 -0.027 0.000 2.070 73 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 73 E C 2.116 178.685 176.600 -0.051 0.000 1.004 73 E CA 2.106 58.493 56.400 -0.022 0.000 0.805 73 E CB -0.391 29.307 29.700 -0.003 0.000 0.744 73 E HN 0.360 nan 8.360 nan 0.000 0.451 74 T N 0.119 114.630 114.554 -0.071 0.000 2.684 74 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 74 T C 2.015 176.634 174.700 -0.135 0.000 1.036 74 T CA 1.397 63.445 62.100 -0.088 0.000 1.148 74 T CB -0.363 68.455 68.868 -0.084 0.000 0.863 74 T HN -0.023 nan 8.240 nan 0.000 0.436 75 V N 1.639 121.417 119.914 -0.226 0.000 2.358 75 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 75 V C 2.894 178.888 176.094 -0.166 0.000 1.047 75 V CA 1.620 63.744 62.300 -0.293 0.000 1.035 75 V CB -1.216 30.275 31.823 -0.552 0.000 0.658 75 V HN 0.533 nan 8.190 nan 0.000 0.452 76 A N -0.084 122.668 122.820 -0.112 0.000 1.898 76 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 76 A C 2.187 179.751 177.584 -0.032 0.000 1.181 76 A CA 1.939 53.947 52.037 -0.049 0.000 0.620 76 A CB -0.520 18.473 19.000 -0.013 0.000 0.819 76 A HN 0.530 nan 8.150 nan 0.000 0.442 77 E N 0.146 120.323 120.200 -0.038 0.000 2.085 77 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 77 E C 1.837 178.416 176.600 -0.034 0.000 0.994 77 E CA 1.301 57.684 56.400 -0.027 0.000 0.801 77 E CB -0.368 29.315 29.700 -0.029 0.000 0.743 77 E HN 0.603 nan 8.360 nan 0.000 0.453 78 L N -0.112 121.079 121.223 -0.054 0.000 2.056 78 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 78 L C 2.440 179.285 176.870 -0.041 0.000 1.078 78 L CA 1.015 55.823 54.840 -0.053 0.000 0.749 78 L CB -0.344 41.670 42.059 -0.075 0.000 0.901 78 L HN 0.238 nan 8.230 nan 0.000 0.433 79 I N -0.354 120.190 120.570 -0.043 0.000 2.208 79 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 79 I C 2.772 178.897 176.117 0.014 0.000 1.097 79 I CA 1.228 62.517 61.300 -0.019 0.000 1.363 79 I CB -0.454 37.535 38.000 -0.019 0.000 1.051 79 I HN 0.227 nan 8.210 nan 0.000 0.413 80 A N 0.920 123.748 122.820 0.013 0.000 1.845 80 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 80 A C 2.537 180.131 177.584 0.016 0.000 1.195 80 A CA 2.398 54.450 52.037 0.025 0.000 0.616 80 A CB -1.080 17.928 19.000 0.013 0.000 0.832 80 A HN 0.511 nan 8.150 nan 0.000 0.443 81 S N -0.193 115.505 115.700 -0.003 0.000 2.359 81 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 81 S C 1.916 176.510 174.600 -0.010 0.000 1.035 81 S CA 1.853 60.047 58.200 -0.010 0.000 1.018 81 S CB -0.384 62.804 63.200 -0.020 0.000 0.876 81 S HN 0.354 nan 8.310 nan 0.000 0.448 82 K N 1.241 121.632 120.400 -0.014 0.000 2.057 82 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 82 K C 2.404 179.000 176.600 -0.006 0.000 1.049 82 K CA 1.876 58.146 56.287 -0.028 0.000 0.931 82 K CB -1.313 31.169 32.500 -0.030 0.000 0.714 82 K HN 0.541 nan 8.250 nan 0.000 0.440 83 T N 1.107 115.699 114.554 0.064 0.000 2.746 83 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 83 T C 1.716 176.525 174.700 0.181 0.000 1.039 83 T CA 1.254 63.466 62.100 0.186 0.000 1.142 83 T CB -0.178 68.800 68.868 0.184 0.000 0.866 83 T HN 0.084 nan 8.240 nan 0.000 0.444 84 L N 0.611 121.893 121.223 0.097 0.000 2.093 84 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 84 L C 2.761 179.654 176.870 0.038 0.000 1.085 84 L CA 1.206 56.102 54.840 0.092 0.000 0.755 84 L CB -0.485 41.609 42.059 0.059 0.000 0.904 84 L HN 0.322 nan 8.230 nan 0.000 0.435 85 E N 0.853 121.033 120.200 -0.033 0.000 2.077 85 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 85 E C 2.186 178.612 176.600 -0.290 0.000 0.989 85 E CA 1.325 57.657 56.400 -0.114 0.000 0.800 85 E CB 0.164 29.803 29.700 -0.101 0.000 0.746 85 E HN 0.326 nan 8.360 nan 0.000 0.452 86 K N -0.764 119.413 120.400 -0.371 0.000 2.186 86 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 86 K C -0.265 175.792 176.600 -0.905 0.000 1.052 86 K CA 0.444 56.303 56.287 -0.714 0.000 0.965 86 K CB 0.217 32.147 32.500 -0.950 0.000 0.746 86 K HN -0.031 nan 8.250 nan 0.000 0.457 87 F N 0.595 120.501 119.950 -0.073 0.000 2.363 87 F HA 0.272 4.799 4.527 -0.000 0.000 0.366 87 F C 0.511 176.342 175.800 0.051 0.000 1.083 87 F CA -0.730 57.258 58.000 -0.020 0.000 1.176 87 F CB 0.675 39.682 39.000 0.012 0.000 1.432 87 F HN 0.050 nan 8.300 nan 0.000 0.482 88 H N 0.599 119.728 119.070 0.098 0.000 2.489 88 H HA -0.158 4.398 4.556 -0.000 0.000 0.295 88 H C 1.667 177.050 175.328 0.091 0.000 1.082 88 H CA 1.140 57.229 56.048 0.069 0.000 1.295 88 H CB 0.464 30.246 29.762 0.033 0.000 1.380 88 H HN 0.654 nan 8.280 nan 0.000 0.548 89 Q N 0.408 120.354 119.800 0.243 0.000 2.119 89 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 89 Q C 0.558 176.649 176.000 0.151 0.000 0.972 89 Q CA 0.529 56.431 55.803 0.165 0.000 0.847 89 Q CB 0.182 29.003 28.738 0.138 0.000 0.903 89 Q HN 0.475 nan 8.270 nan 0.000 0.433 90 I N 2.425 123.103 120.570 0.179 0.000 2.710 90 I HA -0.120 4.050 4.170 -0.000 0.000 0.286 90 I C 1.004 177.214 176.117 0.155 0.000 1.181 90 I CA -0.108 61.291 61.300 0.165 0.000 1.430 90 I CB 0.370 38.475 38.000 0.175 0.000 1.367 90 I HN 0.176 nan 8.210 nan 0.000 0.577 91 N N 4.746 123.547 118.700 0.169 0.000 2.415 91 N HA 0.237 4.976 4.740 -0.000 0.000 0.174 91 N C 0.073 175.639 175.510 0.093 0.000 1.048 91 N CA 0.298 53.426 53.050 0.130 0.000 0.895 91 N CB 0.713 39.286 38.487 0.143 0.000 1.036 91 N HN 0.707 nan 8.380 nan 0.000 0.449 92 A N -0.010 122.913 122.820 0.172 0.000 2.599 92 A HA 0.560 4.880 4.320 -0.000 0.000 0.294 92 A C -1.714 176.039 177.584 0.281 0.000 1.055 92 A CA -0.503 51.557 52.037 0.038 0.000 0.683 92 A CB 1.501 20.413 19.000 -0.146 0.000 1.278 92 A HN -0.106 nan 8.150 nan 0.000 0.412 93 V N 1.668 121.648 119.914 0.109 0.000 2.709 93 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 93 V C -0.510 175.805 176.094 0.368 0.000 1.062 93 V CA -0.704 61.768 62.300 0.287 0.000 0.901 93 V CB 1.782 33.694 31.823 0.148 0.000 1.003 93 V HN 1.000 nan 8.190 nan 0.000 0.425 94 R N 4.858 125.686 120.500 0.545 0.000 2.310 94 R HA 0.748 5.088 4.340 -0.000 0.000 0.324 94 R C -1.958 174.502 176.300 0.267 0.000 0.955 94 R CA -0.379 56.045 56.100 0.540 0.000 0.830 94 R CB 1.784 32.513 30.300 0.716 0.000 1.154 94 R HN 0.594 nan 8.270 nan 0.000 0.458 95 V N 5.266 125.298 119.914 0.198 0.000 2.448 95 V HA 0.375 4.494 4.120 -0.000 0.000 0.295 95 V C -0.542 175.611 176.094 0.098 0.000 1.025 95 V CA -0.807 61.564 62.300 0.118 0.000 0.859 95 V CB 1.815 33.687 31.823 0.082 0.000 0.988 95 V HN 0.703 nan 8.190 nan 0.000 0.431 96 K N 4.910 125.352 120.400 0.069 0.000 2.425 96 K HA 0.616 4.936 4.320 -0.000 0.000 0.259 96 K C -1.321 175.286 176.600 0.012 0.000 0.978 96 K CA -0.718 55.597 56.287 0.046 0.000 0.883 96 K CB 2.171 34.690 32.500 0.031 0.000 1.110 96 K HN 0.431 nan 8.250 nan 0.000 0.436 97 L N 1.847 123.084 121.223 0.023 0.000 2.313 97 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 97 L C -1.076 175.822 176.870 0.046 0.000 1.013 97 L CA 0.170 55.029 54.840 0.033 0.000 0.816 97 L CB 1.702 43.777 42.059 0.026 0.000 1.236 97 L HN 0.513 nan 8.230 nan 0.000 0.419 98 S N 3.350 119.064 115.700 0.022 0.000 2.627 98 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 98 S C -1.193 173.440 174.600 0.054 0.000 1.127 98 S CA -0.990 57.220 58.200 0.017 0.000 0.863 98 S CB 1.889 64.936 63.200 -0.255 0.000 1.121 98 S HN 0.483 nan 8.310 nan 0.000 0.479 99 K N 1.518 121.950 120.400 0.053 0.000 2.425 99 K HA 0.385 4.704 4.320 -0.000 0.000 0.259 99 K C -2.275 174.316 176.600 -0.015 0.000 0.978 99 K CA -2.106 54.129 56.287 -0.088 0.000 0.883 99 K CB 1.521 33.960 32.500 -0.102 0.000 1.110 99 K HN 0.204 nan 8.250 nan 0.000 0.436 100 P HA -0.048 nan 4.420 nan 0.000 0.227 100 P C -0.650 176.636 177.300 -0.023 0.000 1.161 100 P CA 0.686 63.797 63.100 0.018 0.000 0.788 100 P CB 0.386 32.077 31.700 -0.016 0.000 0.822 101 N N -0.251 118.395 118.700 -0.091 0.000 2.716 101 N HA 0.162 4.902 4.740 -0.000 0.000 0.253 101 N C -1.184 174.270 175.510 -0.093 0.000 1.170 101 N CA -0.319 52.682 53.050 -0.082 0.000 0.807 101 N CB 1.739 40.169 38.487 -0.096 0.000 1.183 101 N HN -0.202 nan 8.380 nan 0.000 0.524 102 V N 1.373 121.256 119.914 -0.052 0.000 2.427 102 V HA 0.267 4.387 4.120 -0.000 0.000 0.268 102 V C 1.012 177.089 176.094 -0.029 0.000 1.046 102 V CA -0.883 61.393 62.300 -0.039 0.000 0.970 102 V CB 0.481 32.298 31.823 -0.010 0.000 1.001 102 V HN 0.629 nan 8.190 nan 0.000 0.476 103 A N 5.596 128.398 122.820 -0.030 0.000 2.584 103 A HA 0.325 4.645 4.320 -0.000 0.000 0.239 103 A C 1.082 178.663 177.584 -0.005 0.000 1.043 103 A CA 0.385 52.412 52.037 -0.016 0.000 0.756 103 A CB -0.490 18.505 19.000 -0.008 0.000 0.963 103 A HN 1.293 nan 8.150 nan 0.000 0.511 104 L N 0.299 121.520 121.223 -0.004 0.000 4.950 104 L HA -0.189 4.151 4.340 -0.000 0.000 0.413 104 L C -0.064 176.805 176.870 -0.002 0.000 1.020 104 L CA 0.104 54.944 54.840 0.000 0.000 1.239 104 L CB -1.781 40.281 42.059 0.005 0.000 2.004 104 L HN 0.719 nan 8.230 nan 0.000 0.658 105 I N 0.757 121.324 120.570 -0.005 0.000 2.291 105 I HA 0.071 4.240 4.170 -0.000 0.000 0.290 105 I C 1.258 177.371 176.117 -0.007 0.000 1.050 105 I CA -0.300 60.996 61.300 -0.006 0.000 1.245 105 I CB 1.312 39.308 38.000 -0.008 0.000 1.405 105 I HN 0.020 nan 8.210 nan 0.000 0.478 106 K N 2.960 123.357 120.400 -0.006 0.000 2.365 106 K HA -0.019 4.300 4.320 -0.000 0.000 0.199 106 K C 0.735 177.330 176.600 -0.008 0.000 1.045 106 K CA 0.295 56.578 56.287 -0.006 0.000 0.962 106 K CB -0.073 32.425 32.500 -0.004 0.000 0.759 106 K HN 0.649 nan 8.250 nan 0.000 0.469 107 S N -0.915 114.779 115.700 -0.010 0.000 2.651 107 S HA 0.376 4.846 4.470 -0.000 0.000 0.291 107 S C 0.078 174.669 174.600 -0.015 0.000 1.141 107 S CA -0.982 57.211 58.200 -0.012 0.000 1.027 107 S CB 1.545 64.737 63.200 -0.013 0.000 1.043 107 S HN -0.004 nan 8.310 nan 0.000 0.530 108 T N 2.384 116.928 114.554 -0.016 0.000 2.919 108 T HA 0.526 4.876 4.350 -0.000 0.000 0.302 108 T C 0.255 174.940 174.700 -0.026 0.000 1.031 108 T CA -0.179 61.910 62.100 -0.018 0.000 1.127 108 T CB -0.408 68.450 68.868 -0.017 0.000 0.952 108 T HN 0.741 nan 8.240 nan 0.000 0.540 109 I N -1.094 119.458 120.570 -0.029 0.000 3.352 109 I HA 0.596 4.766 4.170 -0.000 0.000 0.316 109 I C -0.303 175.785 176.117 -0.047 0.000 1.214 109 I CA -0.990 60.280 61.300 -0.049 0.000 0.934 109 I CB 2.017 39.987 38.000 -0.050 0.000 1.310 109 I HN 0.286 nan 8.210 nan 0.000 0.475 110 D N -0.495 119.844 120.400 -0.102 0.000 2.320 110 D HA 0.218 4.857 4.640 -0.000 0.000 0.228 110 D C -0.993 175.339 176.300 0.053 0.000 0.978 110 D CA 2.160 56.114 54.000 -0.075 0.000 0.905 110 D CB 0.257 40.902 40.800 -0.258 0.000 1.051 110 D HN 0.628 nan 8.370 nan 0.000 0.471 111 Y N -2.471 117.819 120.300 -0.015 0.000 2.765 111 Y HA 0.447 4.997 4.550 -0.000 0.000 0.350 111 Y C -2.108 173.789 175.900 -0.005 0.000 1.196 111 Y CA -1.401 56.688 58.100 -0.017 0.000 1.119 111 Y CB 0.472 38.924 38.460 -0.014 0.000 1.368 111 Y HN -0.259 nan 8.280 nan 0.000 0.463 112 L N 1.878 123.251 121.223 0.250 0.000 2.346 112 L HA 1.005 5.345 4.340 -0.000 0.000 0.274 112 L C 0.180 177.206 176.870 0.260 0.000 1.007 112 L CA -0.609 54.335 54.840 0.174 0.000 0.818 112 L CB 1.968 44.076 42.059 0.082 0.000 1.284 112 L HN 1.146 nan 8.230 nan 0.000 0.424 113 G N 0.995 109.934 108.800 0.232 0.000 2.554 113 G HA2 0.575 4.535 3.960 -0.000 0.000 0.306 113 G HA3 0.575 4.535 3.960 -0.000 0.000 0.306 113 G C -1.494 173.486 174.900 0.135 0.000 1.320 113 G CA -0.288 44.922 45.100 0.185 0.000 0.800 113 G HN 0.530 nan 8.290 nan 0.000 0.481 114 V N -2.356 117.621 119.914 0.104 0.000 2.919 114 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 114 V C -1.408 174.738 176.094 0.087 0.000 1.077 114 V CA -0.911 61.439 62.300 0.084 0.000 0.977 114 V CB 2.178 34.036 31.823 0.059 0.000 1.039 114 V HN 0.736 nan 8.190 nan 0.000 0.441 115 D N 2.065 122.518 120.400 0.087 0.000 2.479 115 D HA 0.546 5.186 4.640 -0.000 0.000 0.246 115 D C -1.063 175.304 176.300 0.111 0.000 1.336 115 D CA -0.206 53.855 54.000 0.101 0.000 0.967 115 D CB 1.427 42.289 40.800 0.103 0.000 1.275 115 D HN 0.800 nan 8.370 nan 0.000 0.577 116 I N 0.300 120.946 120.570 0.127 0.000 2.797 116 I HA 0.774 4.944 4.170 -0.000 0.000 0.307 116 I C -1.284 174.983 176.117 0.250 0.000 1.033 116 I CA -1.221 60.168 61.300 0.148 0.000 1.071 116 I CB 1.485 39.539 38.000 0.090 0.000 1.255 116 I HN 0.139 nan 8.210 nan 0.000 0.445 117 F N 4.220 124.199 119.950 0.049 0.000 2.539 117 F HA 0.742 5.269 4.527 -0.000 0.000 0.318 117 F C -0.927 174.891 175.800 0.029 0.000 1.135 117 F CA -0.543 57.487 58.000 0.051 0.000 0.915 117 F CB 1.357 40.361 39.000 0.007 0.000 1.176 117 F HN 0.416 nan 8.300 nan 0.000 0.440 118 R N 5.547 125.744 120.500 -0.506 0.000 2.513 118 R HA 0.375 4.715 4.340 -0.000 0.000 0.301 118 R C -0.989 174.988 176.300 -0.537 0.000 0.968 118 R CA -0.798 55.062 56.100 -0.400 0.000 0.872 118 R CB 2.201 32.406 30.300 -0.157 0.000 1.177 118 R HN 0.704 nan 8.270 nan 0.000 0.444 119 Q N 1.891 121.438 119.800 -0.422 0.000 2.248 119 Q HA 0.461 4.801 4.340 -0.000 0.000 0.263 119 Q C 0.018 175.937 176.000 -0.136 0.000 1.007 119 Q CA -1.068 54.555 55.803 -0.300 0.000 0.877 119 Q CB 1.518 30.102 28.738 -0.256 0.000 1.315 119 Q HN 0.124 nan 8.270 nan 0.000 0.454 120 R N 1.483 121.938 120.500 -0.074 0.000 2.587 120 R HA -0.079 4.261 4.340 -0.000 0.000 0.268 120 R C 0.775 177.056 176.300 -0.032 0.000 0.978 120 R CA 0.369 56.452 56.100 -0.028 0.000 1.097 120 R CB 0.092 30.388 30.300 -0.007 0.000 0.917 120 R HN 0.799 nan 8.270 nan 0.000 0.414 121 N N 0.331 119.020 118.700 -0.018 0.000 2.322 121 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 121 N C 0.027 175.526 175.510 -0.018 0.000 1.037 121 N CA 1.401 54.440 53.050 -0.019 0.000 0.869 121 N CB 0.462 38.941 38.487 -0.012 0.000 1.036 121 N HN 0.715 nan 8.380 nan 0.000 0.439 122 T N 0.000 114.544 114.554 -0.017 0.000 3.816 122 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 122 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 122 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 122 T HN 0.000 nan 8.240 nan 0.000 0.658