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 2pju_1_A DATA FIRST_RESID 11 DATA SEQUENCE KPVIWTVSVT RLFELFRDIS LEFDHLANIT PIQLGFEKAV TYIRKKLANE DATA SEQUENCE RCDAIIAAGS NGAYLKSRLS VPVILIKPSG YDVLQFLAKA GKLTSSIGVV DATA SEQUENCE TYQETIPALV AFQKTFNLRL DQRSYITEED ARGQINELKA NGTEAVVGAG DATA SEQUENCE LITDLAEEAG MTGIFIYSAA TVRQAFSDAL DMTRMS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.597 176.600 -0.004 0.000 0.988 11 K CA 0.000 56.288 56.287 0.001 0.000 0.838 11 K CB 0.000 32.506 32.500 0.010 0.000 1.064 12 P HA -0.026 nan 4.420 nan 0.000 0.264 12 P C -0.658 176.628 177.300 -0.024 0.000 1.179 12 P CA -0.296 62.785 63.100 -0.032 0.000 0.763 12 P CB 0.427 32.105 31.700 -0.036 0.000 0.806 13 V N 5.016 124.893 119.914 -0.061 0.000 2.370 13 V HA 0.319 4.438 4.120 -0.000 0.000 0.279 13 V C 0.574 176.577 176.094 -0.151 0.000 1.029 13 V CA -0.266 61.998 62.300 -0.060 0.000 0.870 13 V CB 0.644 32.418 31.823 -0.082 0.000 0.984 13 V HN 0.370 nan 8.190 nan 0.000 0.451 14 I N 4.517 125.069 120.570 -0.031 0.000 2.436 14 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 14 I C -1.075 175.155 176.117 0.188 0.000 1.010 14 I CA -0.413 60.862 61.300 -0.041 0.000 1.098 14 I CB 1.966 39.974 38.000 0.013 0.000 1.266 14 I HN 0.504 nan 8.210 nan 0.000 0.434 15 W N 4.692 125.968 121.300 -0.039 0.000 2.475 15 W HA 0.432 5.092 4.660 -0.000 0.000 0.317 15 W C 0.229 176.706 176.519 -0.071 0.000 1.046 15 W CA -1.287 56.051 57.345 -0.011 0.000 1.215 15 W CB 1.512 30.993 29.460 0.035 0.000 1.335 15 W HN 0.356 nan 8.180 nan 0.000 0.471 16 T N -0.391 114.249 114.554 0.144 0.000 2.875 16 T HA 0.710 5.059 4.350 -0.000 0.000 0.284 16 T C -0.727 174.081 174.700 0.180 0.000 0.995 16 T CA -0.655 61.439 62.100 -0.009 0.000 1.060 16 T CB 1.823 70.582 68.868 -0.183 0.000 0.967 16 T HN 0.095 nan 8.240 nan 0.000 0.476 17 V N 3.368 123.416 119.914 0.223 0.000 2.407 17 V HA 0.776 4.896 4.120 -0.000 0.000 0.291 17 V C -0.085 176.149 176.094 0.233 0.000 1.018 17 V CA -0.565 61.858 62.300 0.204 0.000 0.842 17 V CB 0.755 32.647 31.823 0.115 0.000 0.996 17 V HN 1.353 nan 8.190 nan 0.000 0.426 18 S N 3.664 119.495 115.700 0.218 0.000 2.595 18 S HA 0.882 5.352 4.470 -0.000 0.000 0.270 18 S C -0.959 173.732 174.600 0.151 0.000 1.145 18 S CA -0.423 57.837 58.200 0.100 0.000 0.825 18 S CB 1.933 65.059 63.200 -0.123 0.000 1.107 18 S HN 1.518 nan 8.310 nan 0.000 0.461 19 V N -1.605 118.337 119.914 0.046 0.000 3.141 19 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 19 V C 0.945 177.045 176.094 0.010 0.000 1.157 19 V CA 0.152 62.450 62.300 -0.003 0.000 1.041 19 V CB 0.302 32.096 31.823 -0.048 0.000 1.071 19 V HN 2.581 nan 8.190 nan 0.000 0.441 20 T N -0.110 114.417 114.554 -0.045 0.000 13.928 20 T HA -0.413 3.937 4.350 -0.000 0.000 0.416 20 T C 1.232 175.895 174.700 -0.061 0.000 1.443 20 T CA 2.069 64.134 62.100 -0.058 0.000 2.321 20 T CB -1.716 67.109 68.868 -0.072 0.000 2.747 20 T HN 1.021 nan 8.240 nan 0.000 0.336 21 R N 0.955 121.335 120.500 -0.199 0.000 2.091 21 R HA 0.068 4.407 4.340 -0.000 0.000 0.238 21 R C 2.728 178.839 176.300 -0.316 0.000 1.136 21 R CA 1.753 57.601 56.100 -0.421 0.000 0.959 21 R CB -0.635 29.036 30.300 -1.049 0.000 0.856 21 R HN 0.510 nan 8.270 nan 0.000 0.437 22 L N 0.244 121.381 121.223 -0.143 0.000 2.056 22 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 22 L C 1.968 178.638 176.870 -0.334 0.000 1.078 22 L CA 1.494 56.242 54.840 -0.153 0.000 0.749 22 L CB -0.588 41.300 42.059 -0.285 0.000 0.901 22 L HN 0.037 nan 8.230 nan 0.000 0.433 23 F N 0.617 120.406 119.950 -0.269 0.000 2.091 23 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 23 F C 2.360 178.158 175.800 -0.003 0.000 1.103 23 F CA 2.148 60.085 58.000 -0.104 0.000 1.228 23 F CB -0.134 38.830 39.000 -0.059 0.000 0.984 23 F HN 0.227 nan 8.300 nan 0.000 0.477 24 E N -0.110 120.173 120.200 0.140 0.000 2.058 24 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 24 E C 2.092 178.716 176.600 0.040 0.000 0.997 24 E CA 1.432 57.879 56.400 0.079 0.000 0.801 24 E CB -0.456 29.267 29.700 0.037 0.000 0.746 24 E HN 0.350 nan 8.360 nan 0.000 0.450 25 L N 0.507 121.760 121.223 0.050 0.000 2.017 25 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 25 L C 2.056 179.080 176.870 0.257 0.000 1.073 25 L CA 1.634 56.563 54.840 0.148 0.000 0.745 25 L CB -0.584 41.604 42.059 0.215 0.000 0.894 25 L HN 0.072 nan 8.230 nan 0.000 0.432 26 F N 0.303 120.276 119.950 0.037 0.000 2.091 26 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 26 F C 2.844 178.640 175.800 -0.007 0.000 1.103 26 F CA 1.679 59.712 58.000 0.056 0.000 1.228 26 F CB -1.122 37.846 39.000 -0.053 0.000 0.984 26 F HN 0.217 nan 8.300 nan 0.000 0.477 27 R N 0.436 120.955 120.500 0.031 0.000 2.083 27 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 27 R C 1.943 178.250 176.300 0.012 0.000 1.137 27 R CA 1.998 58.061 56.100 -0.061 0.000 0.951 27 R CB -0.391 29.825 30.300 -0.139 0.000 0.851 27 R HN 0.111 nan 8.270 nan 0.000 0.434 28 D N 0.452 120.883 120.400 0.052 0.000 2.106 28 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 28 D C 1.891 178.227 176.300 0.060 0.000 0.997 28 D CA 1.342 55.378 54.000 0.061 0.000 0.834 28 D CB -0.165 40.690 40.800 0.091 0.000 0.956 28 D HN 0.227 nan 8.370 nan 0.000 0.448 29 I N 0.990 121.627 120.570 0.111 0.000 2.353 29 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 29 I C 2.475 178.552 176.117 -0.066 0.000 1.119 29 I CA 0.862 62.226 61.300 0.106 0.000 1.417 29 I CB -1.469 36.685 38.000 0.256 0.000 1.078 29 I HN -0.004 nan 8.210 nan 0.000 0.421 30 S N 1.262 116.841 115.700 -0.202 0.000 2.440 30 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 30 S C 1.959 176.467 174.600 -0.154 0.000 1.010 30 S CA 0.733 58.681 58.200 -0.420 0.000 0.972 30 S CB -0.641 62.423 63.200 -0.226 0.000 0.774 30 S HN 0.279 nan 8.310 nan 0.000 0.501 31 L N 1.863 123.041 121.223 -0.074 0.000 2.191 31 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 31 L C 2.545 179.377 176.870 -0.064 0.000 1.103 31 L CA 1.646 56.459 54.840 -0.045 0.000 0.769 31 L CB -0.782 41.259 42.059 -0.030 0.000 0.908 31 L HN 0.450 nan 8.230 nan 0.000 0.438 32 E N -1.947 118.188 120.200 -0.109 0.000 2.358 32 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 32 E C 1.223 177.559 176.600 -0.440 0.000 1.010 32 E CA 0.721 56.959 56.400 -0.270 0.000 0.856 32 E CB 0.046 29.534 29.700 -0.353 0.000 0.795 32 E HN 0.451 nan 8.360 nan 0.000 0.504 33 F N 0.091 119.947 119.950 -0.156 0.000 2.706 33 F HA 0.146 4.673 4.527 -0.000 0.000 0.313 33 F C 1.336 177.054 175.800 -0.137 0.000 1.096 33 F CA -0.337 57.541 58.000 -0.204 0.000 1.219 33 F CB 0.624 39.381 39.000 -0.406 0.000 1.051 33 F HN -0.177 nan 8.300 nan 0.000 0.568 34 D N 0.365 120.820 120.400 0.092 0.000 2.190 34 D HA -0.233 4.407 4.640 -0.000 0.000 0.200 34 D C 1.800 178.162 176.300 0.104 0.000 0.992 34 D CA 1.889 55.938 54.000 0.081 0.000 0.854 34 D CB -0.374 40.462 40.800 0.060 0.000 0.936 34 D HN 0.577 nan 8.370 nan 0.000 0.462 35 H N -1.396 117.662 119.070 -0.019 0.000 2.548 35 H HA 0.202 4.758 4.556 -0.000 0.000 0.268 35 H C 1.834 177.169 175.328 0.011 0.000 0.975 35 H CA 0.352 56.393 56.048 -0.013 0.000 1.195 35 H CB -0.124 29.616 29.762 -0.037 0.000 1.397 35 H HN 0.112 nan 8.280 nan 0.000 0.572 36 L N -0.263 120.744 121.223 -0.359 0.000 2.575 36 L HA 0.510 4.850 4.340 -0.000 0.000 0.228 36 L C 0.683 177.520 176.870 -0.055 0.000 1.075 36 L CA 0.090 54.782 54.840 -0.247 0.000 0.867 36 L CB 0.622 42.509 42.059 -0.286 0.000 1.097 36 L HN 0.388 nan 8.230 nan 0.000 0.485 37 A N -0.577 122.240 122.820 -0.004 0.000 2.572 37 A HA 0.585 4.905 4.320 -0.000 0.000 0.295 37 A C -1.179 176.437 177.584 0.054 0.000 1.072 37 A CA -0.616 51.442 52.037 0.035 0.000 0.691 37 A CB 1.020 20.061 19.000 0.069 0.000 1.291 37 A HN -0.004 nan 8.150 nan 0.000 0.404 38 N N 1.524 120.263 118.700 0.064 0.000 2.469 38 N HA 0.376 5.116 4.740 -0.000 0.000 0.239 38 N C -0.964 174.630 175.510 0.140 0.000 1.053 38 N CA 0.268 53.374 53.050 0.093 0.000 0.937 38 N CB 0.536 39.080 38.487 0.096 0.000 1.163 38 N HN 0.550 nan 8.380 nan 0.000 0.509 39 I N 1.269 121.922 120.570 0.138 0.000 2.336 39 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 39 I C 0.339 176.561 176.117 0.175 0.000 0.991 39 I CA -0.286 61.122 61.300 0.179 0.000 1.227 39 I CB 1.384 39.476 38.000 0.154 0.000 1.366 39 I HN 0.098 nan 8.210 nan 0.000 0.466 40 T N 7.323 122.020 114.554 0.239 0.000 2.809 40 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 40 T C -2.585 172.181 174.700 0.109 0.000 0.992 40 T CA -1.337 60.837 62.100 0.124 0.000 0.957 40 T CB 1.647 70.508 68.868 -0.010 0.000 0.942 40 T HN 0.333 nan 8.240 nan 0.000 0.439 41 P HA 0.440 nan 4.420 nan 0.000 0.281 41 P C -0.885 176.507 177.300 0.153 0.000 1.252 41 P CA -0.426 62.744 63.100 0.117 0.000 0.778 41 P CB 0.771 32.499 31.700 0.048 0.000 0.895 42 I N 2.944 123.611 120.570 0.162 0.000 2.378 42 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 42 I C 0.809 176.992 176.117 0.110 0.000 0.992 42 I CA -0.464 60.854 61.300 0.029 0.000 1.154 42 I CB 1.970 39.945 38.000 -0.041 0.000 1.315 42 I HN 0.252 nan 8.210 nan 0.000 0.448 43 Q N 7.362 127.150 119.800 -0.021 0.000 2.916 43 Q HA 0.548 4.888 4.340 -0.000 0.000 0.314 43 Q C -1.299 174.614 176.000 -0.145 0.000 1.194 43 Q CA -0.117 55.631 55.803 -0.091 0.000 1.079 43 Q CB 0.431 28.928 28.738 -0.401 0.000 1.322 43 Q HN 0.631 nan 8.270 nan 0.000 0.500 44 L N -0.960 120.210 121.223 -0.089 0.000 2.503 44 L HA 0.871 5.210 4.340 -0.000 0.000 0.248 44 L C -0.154 176.698 176.870 -0.031 0.000 1.126 44 L CA -1.176 53.617 54.840 -0.079 0.000 0.929 44 L CB 2.358 44.344 42.059 -0.121 0.000 1.544 44 L HN 0.330 nan 8.230 nan 0.000 0.404 45 G N -1.205 107.596 108.800 0.002 0.000 2.677 45 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 45 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 45 G C -1.182 173.744 174.900 0.043 0.000 1.435 45 G CA -0.394 44.676 45.100 -0.049 0.000 0.826 45 G HN 0.449 nan 8.290 nan 0.000 0.491 46 F N -1.093 118.812 119.950 -0.074 0.000 2.183 46 F HA -0.302 4.225 4.527 -0.000 0.000 0.318 46 F C 2.118 177.891 175.800 -0.045 0.000 0.302 46 F CA 1.696 59.502 58.000 -0.323 0.000 0.912 46 F CB -0.802 37.894 39.000 -0.505 0.000 4.134 46 F HN 0.640 nan 8.300 nan 0.000 0.138 47 E N 0.006 120.282 120.200 0.126 0.000 2.118 47 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 47 E C 1.844 178.549 176.600 0.176 0.000 0.992 47 E CA 1.813 58.346 56.400 0.222 0.000 0.804 47 E CB -0.168 29.619 29.700 0.146 0.000 0.741 47 E HN 0.374 nan 8.360 nan 0.000 0.458 48 K N 0.111 120.588 120.400 0.128 0.000 2.057 48 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 48 K C 2.091 178.770 176.600 0.133 0.000 1.050 48 K CA 1.042 57.394 56.287 0.108 0.000 0.935 48 K CB -0.075 32.462 32.500 0.063 0.000 0.715 48 K HN 0.047 nan 8.250 nan 0.000 0.439 49 A N 0.917 123.810 122.820 0.121 0.000 1.877 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 49 A C 2.361 180.069 177.584 0.206 0.000 1.186 49 A CA 1.478 53.595 52.037 0.135 0.000 0.620 49 A CB -0.780 18.267 19.000 0.079 0.000 0.822 49 A HN 0.069 nan 8.150 nan 0.000 0.443 50 V N -0.069 119.973 119.914 0.214 0.000 2.287 50 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 50 V C 2.796 178.993 176.094 0.172 0.000 1.053 50 V CA 2.607 65.027 62.300 0.200 0.000 1.027 50 V CB -1.263 30.696 31.823 0.227 0.000 0.646 50 V HN 0.646 nan 8.190 nan 0.000 0.447 51 T N -1.112 113.543 114.554 0.167 0.000 2.708 51 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 51 T C 1.730 176.511 174.700 0.135 0.000 1.037 51 T CA 2.200 64.379 62.100 0.133 0.000 1.146 51 T CB -0.429 68.513 68.868 0.123 0.000 0.865 51 T HN 0.581 nan 8.240 nan 0.000 0.435 52 Y N 1.359 121.687 120.300 0.045 0.000 2.128 52 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 52 Y C 2.088 178.003 175.900 0.024 0.000 1.154 52 Y CA 1.119 59.228 58.100 0.015 0.000 1.149 52 Y CB -0.406 38.051 38.460 -0.005 0.000 0.976 52 Y HN 0.147 nan 8.280 nan 0.000 0.505 53 I N -0.155 120.559 120.570 0.240 0.000 2.252 53 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 53 I C 2.522 178.751 176.117 0.187 0.000 1.102 53 I CA 1.354 62.811 61.300 0.261 0.000 1.385 53 I CB -0.357 37.854 38.000 0.352 0.000 1.064 53 I HN 0.159 nan 8.210 nan 0.000 0.414 54 R N 0.674 121.248 120.500 0.122 0.000 2.081 54 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 54 R C 2.217 178.538 176.300 0.036 0.000 1.131 54 R CA 1.124 57.272 56.100 0.081 0.000 0.960 54 R CB -0.199 30.140 30.300 0.065 0.000 0.856 54 R HN 0.336 nan 8.270 nan 0.000 0.436 55 K N 0.465 120.855 120.400 -0.017 0.000 2.217 55 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 55 K C 1.952 178.481 176.600 -0.118 0.000 1.051 55 K CA 0.763 57.008 56.287 -0.070 0.000 0.952 55 K CB 0.031 32.474 32.500 -0.096 0.000 0.736 55 K HN 0.102 nan 8.250 nan 0.000 0.453 56 K N 0.677 120.972 120.400 -0.175 0.000 2.116 56 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 56 K C 1.728 178.391 176.600 0.105 0.000 1.052 56 K CA 0.458 56.636 56.287 -0.181 0.000 0.952 56 K CB 0.159 32.377 32.500 -0.469 0.000 0.729 56 K HN -0.062 nan 8.250 nan 0.000 0.446 57 L N 0.784 122.128 121.223 0.202 0.000 2.465 57 L HA 0.013 4.353 4.340 -0.000 0.000 0.224 57 L C 1.958 178.880 176.870 0.087 0.000 1.145 57 L CA 1.072 56.029 54.840 0.196 0.000 0.834 57 L CB -0.684 41.461 42.059 0.142 0.000 0.944 57 L HN 0.145 nan 8.230 nan 0.000 0.451 58 A N -0.802 122.048 122.820 0.051 0.000 2.014 58 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 58 A C 1.998 179.598 177.584 0.027 0.000 1.163 58 A CA 1.431 53.483 52.037 0.026 0.000 0.652 58 A CB -0.217 18.787 19.000 0.007 0.000 0.808 58 A HN 0.500 nan 8.150 nan 0.000 0.449 59 N N -0.344 118.377 118.700 0.036 0.000 2.407 59 N HA 0.059 4.799 4.740 -0.000 0.000 0.182 59 N C -0.066 175.481 175.510 0.061 0.000 1.079 59 N CA 0.632 53.702 53.050 0.033 0.000 0.882 59 N CB 0.476 38.969 38.487 0.011 0.000 1.106 59 N HN 0.823 nan 8.380 nan 0.000 0.461 60 E N 0.819 121.087 120.200 0.113 0.000 2.367 60 E HA 0.354 4.704 4.350 -0.000 0.000 0.273 60 E C -0.710 175.984 176.600 0.157 0.000 0.903 60 E CA -0.971 55.521 56.400 0.154 0.000 0.764 60 E CB 2.088 31.920 29.700 0.219 0.000 1.252 60 E HN 0.023 nan 8.360 nan 0.000 0.446 61 R N 0.327 120.870 120.500 0.072 0.000 2.531 61 R HA 0.573 4.913 4.340 -0.000 0.000 0.273 61 R C -0.874 175.308 176.300 -0.197 0.000 1.070 61 R CA -0.572 55.500 56.100 -0.047 0.000 1.112 61 R CB 1.307 31.576 30.300 -0.052 0.000 1.049 61 R HN 0.575 nan 8.270 nan 0.000 0.508 62 C N 2.555 121.599 119.300 -0.426 0.000 2.608 62 C HA 0.351 4.811 4.460 -0.000 0.000 0.325 62 C C 0.261 174.974 174.990 -0.463 0.000 1.147 62 C CA -0.592 57.968 59.018 -0.763 0.000 1.359 62 C CB 1.614 28.357 27.740 -1.662 0.000 1.912 62 C HN 1.020 nan 8.230 nan 0.000 0.466 63 D N 2.420 122.600 120.400 -0.367 0.000 2.216 63 D HA 0.260 4.900 4.640 -0.000 0.000 0.208 63 D C 0.586 176.745 176.300 -0.235 0.000 0.960 63 D CA 1.112 54.969 54.000 -0.238 0.000 0.861 63 D CB 0.635 41.337 40.800 -0.164 0.000 0.985 63 D HN 0.833 nan 8.370 nan 0.000 0.493 64 A N 0.166 122.817 122.820 -0.282 0.000 2.589 64 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 64 A C -1.223 176.214 177.584 -0.245 0.000 1.062 64 A CA -0.593 51.302 52.037 -0.236 0.000 0.686 64 A CB 1.187 20.069 19.000 -0.196 0.000 1.282 64 A HN -0.011 nan 8.150 nan 0.000 0.404 65 I N 1.703 122.164 120.570 -0.182 0.000 2.437 65 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 65 I C -0.589 175.425 176.117 -0.171 0.000 0.984 65 I CA -0.522 60.711 61.300 -0.112 0.000 1.214 65 I CB 1.659 39.643 38.000 -0.027 0.000 1.365 65 I HN 0.490 nan 8.210 nan 0.000 0.469 66 I N 5.123 125.560 120.570 -0.222 0.000 2.436 66 I HA 0.744 4.914 4.170 -0.000 0.000 0.289 66 I C -0.157 175.870 176.117 -0.149 0.000 1.010 66 I CA -0.271 60.831 61.300 -0.331 0.000 1.098 66 I CB 1.737 39.295 38.000 -0.737 0.000 1.266 66 I HN 0.664 nan 8.210 nan 0.000 0.434 67 A N 4.578 127.369 122.820 -0.048 0.000 2.588 67 A HA 1.004 5.323 4.320 -0.000 0.000 0.290 67 A C -1.620 175.969 177.584 0.008 0.000 1.136 67 A CA -0.566 51.507 52.037 0.060 0.000 0.681 67 A CB 1.869 20.871 19.000 0.004 0.000 1.282 67 A HN 0.826 nan 8.150 nan 0.000 0.421 68 A N -0.954 121.830 122.820 -0.060 0.000 2.556 68 A HA 0.943 5.263 4.320 -0.000 0.000 0.294 68 A C 0.686 178.240 177.584 -0.050 0.000 1.091 68 A CA 0.419 52.378 52.037 -0.131 0.000 0.704 68 A CB 0.694 19.384 19.000 -0.517 0.000 1.300 68 A HN 2.905 nan 8.150 nan 0.000 0.406 69 G N 0.626 109.464 108.800 0.064 0.000 2.564 69 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.273 69 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.273 69 G C 1.318 176.277 174.900 0.099 0.000 1.242 69 G CA 1.203 46.379 45.100 0.126 0.000 0.951 69 G HN 2.245 nan 8.290 nan 0.000 0.564 70 S N 0.133 115.914 115.700 0.135 0.000 2.368 70 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 70 S C 1.970 176.628 174.600 0.096 0.000 1.030 70 S CA 2.080 60.406 58.200 0.210 0.000 0.999 70 S CB -0.502 62.861 63.200 0.271 0.000 0.844 70 S HN 1.180 nan 8.310 nan 0.000 0.459 71 N N 2.604 121.188 118.700 -0.194 0.000 2.036 71 N HA -0.064 4.676 4.740 -0.000 0.000 0.195 71 N C 1.898 177.219 175.510 -0.315 0.000 1.037 71 N CA 2.115 54.691 53.050 -0.791 0.000 0.855 71 N CB -1.214 36.882 38.487 -0.652 0.000 1.033 71 N HN 0.465 nan 8.380 nan 0.000 0.423 72 G N -0.544 108.175 108.800 -0.135 0.000 2.408 72 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 72 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 72 G C 1.592 176.491 174.900 -0.002 0.000 1.150 72 G CA 1.013 46.081 45.100 -0.052 0.000 0.776 72 G HN 0.545 nan 8.290 nan 0.000 0.542 73 A N 0.013 122.856 122.820 0.038 0.000 1.933 73 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 73 A C 2.177 179.818 177.584 0.095 0.000 1.175 73 A CA 1.706 53.785 52.037 0.070 0.000 0.628 73 A CB -0.637 18.428 19.000 0.109 0.000 0.814 73 A HN 0.505 nan 8.150 nan 0.000 0.444 74 Y N 0.576 120.878 120.300 0.003 0.000 2.163 74 Y HA -0.134 4.415 4.550 -0.000 0.000 0.288 74 Y C 1.964 177.863 175.900 -0.001 0.000 1.136 74 Y CA 1.856 59.979 58.100 0.038 0.000 1.147 74 Y CB -0.263 38.257 38.460 0.100 0.000 0.987 74 Y HN 0.213 nan 8.280 nan 0.000 0.509 75 L N 0.381 121.652 121.223 0.080 0.000 2.042 75 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 75 L C 2.547 179.381 176.870 -0.060 0.000 1.076 75 L CA 1.999 56.841 54.840 0.003 0.000 0.749 75 L CB -0.691 41.388 42.059 0.032 0.000 0.893 75 L HN 0.151 nan 8.230 nan 0.000 0.432 76 K N 0.535 120.908 120.400 -0.045 0.000 2.103 76 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 76 K C 2.102 178.660 176.600 -0.070 0.000 1.048 76 K CA 1.779 58.036 56.287 -0.050 0.000 0.930 76 K CB -0.030 32.450 32.500 -0.032 0.000 0.716 76 K HN 0.379 nan 8.250 nan 0.000 0.444 77 S N -0.697 114.944 115.700 -0.099 0.000 2.603 77 S HA 0.080 4.550 4.470 -0.000 0.000 0.220 77 S C 1.486 175.999 174.600 -0.145 0.000 0.967 77 S CA 0.051 58.186 58.200 -0.108 0.000 0.920 77 S CB 0.209 63.352 63.200 -0.095 0.000 0.773 77 S HN 0.282 nan 8.310 nan 0.000 0.529 78 R N -0.430 119.963 120.500 -0.177 0.000 2.469 78 R HA 0.471 4.811 4.340 -0.000 0.000 0.250 78 R C -0.414 175.835 176.300 -0.085 0.000 0.909 78 R CA -0.011 55.987 56.100 -0.170 0.000 1.050 78 R CB 0.463 30.577 30.300 -0.310 0.000 1.256 78 R HN 0.320 nan 8.270 nan 0.000 0.550 79 L N 0.376 121.560 121.223 -0.065 0.000 2.334 79 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 79 L C 0.947 177.792 176.870 -0.042 0.000 1.013 79 L CA -0.431 54.389 54.840 -0.033 0.000 0.816 79 L CB 2.068 44.120 42.059 -0.012 0.000 1.278 79 L HN 0.027 nan 8.230 nan 0.000 0.431 80 S N -0.129 115.548 115.700 -0.038 0.000 2.556 80 S HA 0.131 4.601 4.470 -0.000 0.000 0.216 80 S C 0.411 174.975 174.600 -0.060 0.000 0.970 80 S CA -0.454 57.719 58.200 -0.045 0.000 0.912 80 S CB 0.013 63.191 63.200 -0.037 0.000 0.790 80 S HN 0.260 nan 8.310 nan 0.000 0.504 81 V N 4.098 123.970 119.914 -0.070 0.000 2.637 81 V HA 0.262 4.382 4.120 -0.000 0.000 0.296 81 V C -2.224 173.812 176.094 -0.097 0.000 1.046 81 V CA -1.726 60.510 62.300 -0.105 0.000 1.066 81 V CB 0.312 32.047 31.823 -0.146 0.000 0.968 81 V HN 0.242 nan 8.190 nan 0.000 0.483 82 P HA 0.116 nan 4.420 nan 0.000 0.264 82 P C -0.796 176.440 177.300 -0.106 0.000 1.193 82 P CA 0.132 63.173 63.100 -0.098 0.000 0.763 82 P CB 0.385 32.022 31.700 -0.104 0.000 0.810 83 V N 5.792 125.654 119.914 -0.087 0.000 2.357 83 V HA 0.253 4.373 4.120 -0.000 0.000 0.284 83 V C 0.364 176.401 176.094 -0.094 0.000 1.018 83 V CA -0.552 61.696 62.300 -0.087 0.000 0.841 83 V CB 1.290 33.077 31.823 -0.059 0.000 0.991 83 V HN 0.365 nan 8.190 nan 0.000 0.437 84 I N 5.925 126.418 120.570 -0.128 0.000 2.337 84 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 84 I C -0.256 175.791 176.117 -0.115 0.000 1.046 84 I CA 0.035 61.255 61.300 -0.133 0.000 1.324 84 I CB 1.222 39.108 38.000 -0.189 0.000 1.409 84 I HN 0.434 nan 8.210 nan 0.000 0.494 85 L N 8.964 130.144 121.223 -0.072 0.000 2.265 85 L HA 0.519 4.858 4.340 -0.000 0.000 0.289 85 L C -0.332 176.522 176.870 -0.026 0.000 1.033 85 L CA -0.078 54.737 54.840 -0.042 0.000 0.814 85 L CB 0.480 42.528 42.059 -0.019 0.000 1.203 85 L HN 0.368 nan 8.230 nan 0.000 0.423 86 I N 5.990 126.547 120.570 -0.021 0.000 2.379 86 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 86 I C 0.025 176.210 176.117 0.113 0.000 1.063 86 I CA -0.047 61.267 61.300 0.023 0.000 1.351 86 I CB 0.085 38.078 38.000 -0.011 0.000 1.410 86 I HN 0.529 nan 8.210 nan 0.000 0.505 87 K N 7.379 127.846 120.400 0.112 0.000 2.502 87 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 87 K C -2.550 174.092 176.600 0.069 0.000 0.947 87 K CA -1.782 54.576 56.287 0.118 0.000 0.834 87 K CB 1.559 34.099 32.500 0.066 0.000 1.112 87 K HN 0.234 nan 8.250 nan 0.000 0.427 88 P HA -0.017 nan 4.420 nan 0.000 0.268 88 P C -0.537 176.726 177.300 -0.061 0.000 1.204 88 P CA -0.143 62.897 63.100 -0.100 0.000 0.768 88 P CB 0.724 32.231 31.700 -0.321 0.000 0.842 89 S N 0.795 116.471 115.700 -0.040 0.000 2.654 89 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 89 S C 1.629 176.218 174.600 -0.019 0.000 1.180 89 S CA -0.207 57.993 58.200 -0.001 0.000 1.021 89 S CB 1.352 64.586 63.200 0.058 0.000 1.018 89 S HN 0.493 nan 8.310 nan 0.000 0.532 90 G N 0.348 109.151 108.800 0.005 0.000 2.469 90 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.220 90 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.220 90 G C 1.084 175.983 174.900 -0.002 0.000 1.136 90 G CA 1.091 46.187 45.100 -0.008 0.000 0.759 90 G HN 0.815 nan 8.290 nan 0.000 0.562 91 Y N 2.125 122.360 120.300 -0.107 0.000 2.242 91 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 91 Y C 2.280 178.122 175.900 -0.097 0.000 1.137 91 Y CA 1.254 59.280 58.100 -0.123 0.000 1.181 91 Y CB -0.250 38.167 38.460 -0.071 0.000 0.989 91 Y HN 0.212 nan 8.280 nan 0.000 0.527 92 D N -0.437 119.883 120.400 -0.133 0.000 2.097 92 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 92 D C 2.468 178.693 176.300 -0.125 0.000 0.989 92 D CA 1.750 55.640 54.000 -0.184 0.000 0.827 92 D CB -0.595 40.118 40.800 -0.144 0.000 0.966 92 D HN 0.306 nan 8.370 nan 0.000 0.456 93 V N 1.228 121.076 119.914 -0.110 0.000 2.295 93 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 93 V C 2.705 178.772 176.094 -0.045 0.000 1.049 93 V CA 1.206 63.460 62.300 -0.077 0.000 1.024 93 V CB -0.581 31.191 31.823 -0.086 0.000 0.648 93 V HN 0.165 nan 8.190 nan 0.000 0.447 94 L N -0.613 120.541 121.223 -0.115 0.000 2.083 94 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 94 L C 2.689 179.489 176.870 -0.116 0.000 1.083 94 L CA 1.673 56.406 54.840 -0.180 0.000 0.752 94 L CB -0.602 41.217 42.059 -0.399 0.000 0.899 94 L HN 0.382 nan 8.230 nan 0.000 0.433 95 Q N -1.006 118.729 119.800 -0.110 0.000 2.050 95 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 95 Q C 2.212 178.220 176.000 0.013 0.000 0.980 95 Q CA 1.625 57.377 55.803 -0.085 0.000 0.840 95 Q CB -0.180 28.453 28.738 -0.175 0.000 0.898 95 Q HN 0.298 nan 8.270 nan 0.000 0.424 96 F N 0.976 120.858 119.950 -0.113 0.000 2.095 96 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 96 F C 1.950 177.718 175.800 -0.053 0.000 1.104 96 F CA 1.251 59.210 58.000 -0.069 0.000 1.232 96 F CB -0.311 38.654 39.000 -0.059 0.000 0.987 96 F HN 0.013 nan 8.300 nan 0.000 0.475 97 L N -0.684 120.593 121.223 0.091 0.000 1.971 97 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 97 L C 2.723 179.573 176.870 -0.032 0.000 1.072 97 L CA 1.543 56.394 54.840 0.017 0.000 0.758 97 L CB -1.268 40.799 42.059 0.013 0.000 0.889 97 L HN 0.149 nan 8.230 nan 0.000 0.433 98 A N -0.278 122.516 122.820 -0.044 0.000 1.933 98 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 98 A C 2.271 179.818 177.584 -0.062 0.000 1.175 98 A CA 1.921 53.931 52.037 -0.046 0.000 0.628 98 A CB -0.397 18.576 19.000 -0.046 0.000 0.814 98 A HN 0.264 nan 8.150 nan 0.000 0.444 99 K N -0.049 120.294 120.400 -0.096 0.000 2.032 99 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 99 K C 1.898 178.415 176.600 -0.137 0.000 1.048 99 K CA 1.469 57.677 56.287 -0.131 0.000 0.927 99 K CB -0.395 31.983 32.500 -0.204 0.000 0.712 99 K HN 0.416 nan 8.250 nan 0.000 0.441 100 A N -0.056 122.667 122.820 -0.161 0.000 2.255 100 A HA 0.178 4.498 4.320 -0.000 0.000 0.206 100 A C 1.359 178.905 177.584 -0.063 0.000 1.193 100 A CA 0.825 52.789 52.037 -0.123 0.000 0.794 100 A CB -0.890 18.033 19.000 -0.128 0.000 0.794 100 A HN 0.435 nan 8.150 nan 0.000 0.481 101 G N -2.290 106.480 108.800 -0.051 0.000 2.212 101 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 101 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 101 G C 0.867 175.760 174.900 -0.011 0.000 1.002 101 G CA 1.330 46.415 45.100 -0.025 0.000 0.729 101 G HN 1.321 nan 8.290 nan 0.000 0.517 102 K N -0.767 119.627 120.400 -0.011 0.000 2.404 102 K HA 0.631 4.951 4.320 -0.000 0.000 0.194 102 K C 2.101 178.711 176.600 0.017 0.000 1.023 102 K CA 1.110 57.401 56.287 0.006 0.000 1.094 102 K CB -0.052 32.454 32.500 0.011 0.000 0.841 102 K HN 0.672 nan 8.250 nan 0.000 0.523 103 L N 0.342 121.572 121.223 0.013 0.000 2.191 103 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 103 L C 2.170 179.068 176.870 0.048 0.000 1.103 103 L CA 2.255 57.110 54.840 0.025 0.000 0.769 103 L CB -0.137 41.929 42.059 0.012 0.000 0.908 103 L HN 0.382 nan 8.230 nan 0.000 0.438 104 T N -1.518 113.060 114.554 0.041 0.000 3.145 104 T HA 0.225 4.575 4.350 -0.000 0.000 0.255 104 T C 0.784 175.509 174.700 0.042 0.000 1.039 104 T CA 0.099 62.229 62.100 0.050 0.000 0.928 104 T CB -0.141 68.754 68.868 0.046 0.000 1.029 104 T HN 0.305 nan 8.240 nan 0.000 0.554 105 S N 0.507 116.229 115.700 0.037 0.000 2.694 105 S HA 0.445 4.915 4.470 -0.000 0.000 0.278 105 S C 0.128 174.750 174.600 0.036 0.000 1.152 105 S CA -0.620 57.599 58.200 0.032 0.000 1.010 105 S CB 1.307 64.522 63.200 0.026 0.000 1.104 105 S HN 0.229 nan 8.310 nan 0.000 0.547 106 S N 1.678 117.397 115.700 0.031 0.000 2.494 106 S HA 0.301 4.771 4.470 -0.000 0.000 0.312 106 S C -0.441 174.179 174.600 0.033 0.000 1.121 106 S CA -0.533 57.686 58.200 0.032 0.000 1.068 106 S CB -1.127 62.089 63.200 0.027 0.000 1.141 106 S HN 0.345 nan 8.310 nan 0.000 0.527 107 I N 3.683 124.276 120.570 0.039 0.000 2.460 107 I HA 0.497 4.667 4.170 -0.000 0.000 0.298 107 I C 0.987 177.127 176.117 0.038 0.000 0.989 107 I CA -0.640 60.683 61.300 0.038 0.000 1.173 107 I CB 1.169 39.194 38.000 0.042 0.000 1.338 107 I HN 0.584 nan 8.210 nan 0.000 0.456 108 G N 4.303 113.124 108.800 0.035 0.000 2.420 108 G HA2 0.625 4.585 3.960 -0.000 0.000 0.331 108 G HA3 0.625 4.585 3.960 -0.000 0.000 0.331 108 G C -1.244 173.676 174.900 0.034 0.000 1.168 108 G CA -0.361 44.759 45.100 0.034 0.000 0.936 108 G HN 0.330 nan 8.290 nan 0.000 0.479 109 V N 1.419 121.355 119.914 0.037 0.000 2.525 109 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 109 V C -0.531 175.595 176.094 0.053 0.000 1.034 109 V CA -0.670 61.651 62.300 0.035 0.000 0.863 109 V CB 1.670 33.510 31.823 0.027 0.000 0.999 109 V HN 0.581 nan 8.190 nan 0.000 0.423 110 V N 4.037 123.991 119.914 0.067 0.000 2.407 110 V HA 0.690 4.810 4.120 -0.000 0.000 0.291 110 V C 0.146 176.366 176.094 0.210 0.000 1.018 110 V CA -0.374 62.001 62.300 0.126 0.000 0.842 110 V CB 1.864 33.745 31.823 0.096 0.000 0.996 110 V HN 1.003 nan 8.190 nan 0.000 0.426 111 T N 1.013 115.704 114.554 0.228 0.000 2.908 111 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 111 T C -0.696 174.086 174.700 0.137 0.000 1.034 111 T CA -0.693 61.531 62.100 0.207 0.000 1.010 111 T CB 1.591 70.505 68.868 0.076 0.000 1.068 111 T HN 0.474 nan 8.240 nan 0.000 0.481 112 Y N 2.213 122.425 120.300 -0.146 0.000 2.569 112 Y HA 0.131 4.681 4.550 -0.000 0.000 0.332 112 Y C 1.652 177.393 175.900 -0.265 0.000 1.120 112 Y CA 0.660 58.459 58.100 -0.502 0.000 1.416 112 Y CB 0.131 38.389 38.460 -0.338 0.000 1.210 112 Y HN 1.046 nan 8.280 nan 0.000 0.528 113 Q N 1.200 120.601 119.800 -0.665 0.000 2.905 113 Q HA -0.322 4.018 4.340 -0.000 0.000 0.188 113 Q C -0.704 175.145 176.000 -0.251 0.000 2.676 113 Q CA 2.057 57.533 55.803 -0.545 0.000 0.553 113 Q CB -0.745 27.575 28.738 -0.696 0.000 0.513 113 Q HN 0.890 nan 8.270 nan 0.000 0.638 114 E N 0.234 120.336 120.200 -0.163 0.000 2.412 114 E HA 0.548 4.898 4.350 -0.000 0.000 0.279 114 E C -0.426 176.155 176.600 -0.031 0.000 0.984 114 E CA -0.241 56.112 56.400 -0.079 0.000 0.788 114 E CB 1.592 31.251 29.700 -0.068 0.000 1.277 114 E HN 0.155 nan 8.360 nan 0.000 0.455 115 T N -0.919 113.630 114.554 -0.009 0.000 2.698 115 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 115 T C 0.548 175.253 174.700 0.008 0.000 1.007 115 T CA -0.597 61.509 62.100 0.011 0.000 0.980 115 T CB 0.192 69.073 68.868 0.022 0.000 1.036 115 T HN 0.436 nan 8.240 nan 0.000 0.526 116 I N 2.158 122.738 120.570 0.016 0.000 2.312 116 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 116 I C -1.699 174.437 176.117 0.030 0.000 1.008 116 I CA -2.652 58.657 61.300 0.016 0.000 1.226 116 I CB 1.932 39.936 38.000 0.007 0.000 1.371 116 I HN 0.478 nan 8.210 nan 0.000 0.468 117 P HA -0.166 nan 4.420 nan 0.000 0.217 117 P C 1.488 178.824 177.300 0.060 0.000 1.150 117 P CA 1.086 64.209 63.100 0.040 0.000 0.832 117 P CB 0.289 32.006 31.700 0.029 0.000 0.787 118 A N -0.751 122.104 122.820 0.059 0.000 1.940 118 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 118 A C 2.127 179.782 177.584 0.117 0.000 1.176 118 A CA 1.444 53.530 52.037 0.082 0.000 0.631 118 A CB -1.588 17.448 19.000 0.061 0.000 0.814 118 A HN 0.105 nan 8.150 nan 0.000 0.446 119 L N -0.535 120.740 121.223 0.085 0.000 2.072 119 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 119 L C 2.546 179.500 176.870 0.140 0.000 1.079 119 L CA 1.384 56.284 54.840 0.100 0.000 0.752 119 L CB -0.596 41.492 42.059 0.048 0.000 0.906 119 L HN 0.185 nan 8.230 nan 0.000 0.436 120 V N -0.272 119.703 119.914 0.101 0.000 2.287 120 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 120 V C 2.720 178.883 176.094 0.114 0.000 1.053 120 V CA 1.671 64.026 62.300 0.092 0.000 1.027 120 V CB -1.178 30.681 31.823 0.061 0.000 0.646 120 V HN 0.537 nan 8.190 nan 0.000 0.447 121 A N -0.814 122.081 122.820 0.125 0.000 1.877 121 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 121 A C 2.123 179.822 177.584 0.191 0.000 1.186 121 A CA 2.030 54.144 52.037 0.129 0.000 0.620 121 A CB -0.747 18.323 19.000 0.117 0.000 0.822 121 A HN 0.500 nan 8.150 nan 0.000 0.443 122 F N 0.454 120.475 119.950 0.118 0.000 2.134 122 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 122 F C 2.546 178.485 175.800 0.231 0.000 1.097 122 F CA 2.182 60.303 58.000 0.202 0.000 1.264 122 F CB -0.209 38.859 39.000 0.114 0.000 1.001 122 F HN 0.358 nan 8.300 nan 0.000 0.479 123 Q N 1.069 121.065 119.800 0.327 0.000 2.061 123 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 123 Q C 2.095 178.163 176.000 0.113 0.000 0.984 123 Q CA 1.955 57.883 55.803 0.207 0.000 0.846 123 Q CB -0.376 28.457 28.738 0.158 0.000 0.902 123 Q HN 0.196 nan 8.270 nan 0.000 0.421 124 K N -0.529 119.921 120.400 0.082 0.000 2.020 124 K HA -0.132 4.187 4.320 -0.000 0.000 0.212 124 K C 2.206 178.783 176.600 -0.037 0.000 1.050 124 K CA 2.007 58.308 56.287 0.023 0.000 0.929 124 K CB -0.721 31.791 32.500 0.020 0.000 0.714 124 K HN 0.349 nan 8.250 nan 0.000 0.443 125 T N 0.499 115.005 114.554 -0.080 0.000 2.737 125 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 125 T C 1.502 175.943 174.700 -0.431 0.000 1.038 125 T CA 1.182 63.117 62.100 -0.276 0.000 1.144 125 T CB -0.189 68.460 68.868 -0.365 0.000 0.866 125 T HN 0.094 nan 8.240 nan 0.000 0.434 126 F N 1.271 121.056 119.950 -0.275 0.000 2.732 126 F HA 0.342 4.869 4.527 -0.000 0.000 0.303 126 F C 1.092 176.835 175.800 -0.095 0.000 1.110 126 F CA -0.635 57.224 58.000 -0.235 0.000 1.355 126 F CB -0.578 38.187 39.000 -0.391 0.000 1.081 126 F HN 0.027 nan 8.300 nan 0.000 0.565 127 N N 1.517 120.244 118.700 0.044 0.000 2.698 127 N HA -0.212 4.528 4.740 -0.000 0.000 0.258 127 N C -0.562 174.998 175.510 0.083 0.000 0.978 127 N CA 0.212 53.289 53.050 0.046 0.000 0.777 127 N CB -1.050 37.443 38.487 0.010 0.000 0.907 127 N HN 0.050 nan 8.380 nan 0.000 0.543 128 L N 0.513 121.808 121.223 0.120 0.000 2.472 128 L HA 0.432 4.772 4.340 -0.000 0.000 0.256 128 L C 1.277 178.203 176.870 0.094 0.000 1.111 128 L CA -0.068 54.847 54.840 0.125 0.000 0.800 128 L CB 0.556 42.722 42.059 0.177 0.000 1.286 128 L HN 0.165 nan 8.230 nan 0.000 0.479 129 R N 1.363 121.912 120.500 0.083 0.000 3.752 129 R HA 0.338 4.678 4.340 -0.000 0.000 0.291 129 R C -1.328 175.011 176.300 0.066 0.000 1.433 129 R CA -0.571 55.568 56.100 0.064 0.000 1.518 129 R CB -0.112 30.218 30.300 0.051 0.000 1.413 129 R HN 0.130 nan 8.270 nan 0.000 0.676 130 L N 1.478 122.747 121.223 0.077 0.000 2.313 130 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 130 L C -0.123 176.785 176.870 0.064 0.000 1.028 130 L CA -0.451 54.434 54.840 0.073 0.000 0.871 130 L CB 1.120 43.236 42.059 0.095 0.000 1.242 130 L HN 0.119 nan 8.230 nan 0.000 0.434 131 D N 3.495 123.926 120.400 0.051 0.000 2.411 131 D HA 0.175 4.815 4.640 -0.000 0.000 0.225 131 D C -0.456 175.871 176.300 0.045 0.000 1.156 131 D CA -0.100 53.928 54.000 0.045 0.000 0.874 131 D CB 0.604 41.427 40.800 0.038 0.000 1.034 131 D HN 0.451 nan 8.370 nan 0.000 0.502 132 Q N 3.512 123.341 119.800 0.047 0.000 2.290 132 Q HA 0.523 4.863 4.340 -0.000 0.000 0.259 132 Q C -0.052 175.977 176.000 0.048 0.000 0.941 132 Q CA -0.652 55.179 55.803 0.047 0.000 0.912 132 Q CB 2.162 30.929 28.738 0.048 0.000 1.244 132 Q HN 0.273 nan 8.270 nan 0.000 0.441 133 R N 0.658 121.193 120.500 0.057 0.000 2.808 133 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 133 R C -0.804 175.551 176.300 0.093 0.000 0.995 133 R CA -0.747 55.393 56.100 0.067 0.000 0.917 133 R CB 1.919 32.261 30.300 0.070 0.000 1.217 133 R HN 0.771 nan 8.270 nan 0.000 0.471 134 S N 0.186 115.942 115.700 0.093 0.000 2.677 134 S HA 0.793 5.263 4.470 -0.000 0.000 0.304 134 S C -0.966 173.747 174.600 0.189 0.000 1.108 134 S CA -0.690 57.572 58.200 0.104 0.000 0.944 134 S CB 1.584 64.785 63.200 0.002 0.000 1.127 134 S HN 0.665 nan 8.310 nan 0.000 0.511 135 Y N -1.770 118.556 120.300 0.043 0.000 2.638 135 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 135 Y C -0.642 175.313 175.900 0.092 0.000 1.155 135 Y CA -1.188 56.951 58.100 0.066 0.000 1.046 135 Y CB 0.423 38.937 38.460 0.089 0.000 1.303 135 Y HN 0.495 nan 8.280 nan 0.000 0.460 136 I N 0.481 121.080 120.570 0.049 0.000 3.673 136 I HA 0.097 4.267 4.170 -0.000 0.000 0.281 136 I C 0.582 176.879 176.117 0.299 0.000 1.182 136 I CA 0.639 61.962 61.300 0.038 0.000 1.391 136 I CB 0.836 38.830 38.000 -0.010 0.000 1.383 136 I HN 0.831 nan 8.210 nan 0.000 0.456 137 T N -2.645 112.098 114.554 0.316 0.000 2.952 137 T HA 0.264 4.613 4.350 -0.000 0.000 0.286 137 T C 0.736 175.593 174.700 0.262 0.000 1.024 137 T CA -0.558 61.691 62.100 0.248 0.000 1.029 137 T CB 2.232 71.180 68.868 0.133 0.000 1.094 137 T HN 0.202 nan 8.240 nan 0.000 0.515 138 E N 0.084 120.368 120.200 0.140 0.000 2.085 138 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 138 E C 1.850 178.463 176.600 0.022 0.000 0.994 138 E CA 1.223 57.652 56.400 0.047 0.000 0.801 138 E CB -0.027 29.684 29.700 0.019 0.000 0.743 138 E HN 0.746 nan 8.360 nan 0.000 0.453 139 E N 0.477 120.702 120.200 0.042 0.000 2.058 139 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 139 E C 1.731 178.356 176.600 0.042 0.000 0.997 139 E CA 1.549 57.968 56.400 0.032 0.000 0.801 139 E CB -0.092 29.628 29.700 0.034 0.000 0.746 139 E HN 0.342 nan 8.360 nan 0.000 0.450 140 D N 0.172 120.623 120.400 0.085 0.000 2.106 140 D HA -0.180 4.459 4.640 -0.000 0.000 0.191 140 D C 1.831 178.176 176.300 0.074 0.000 0.997 140 D CA 1.657 55.725 54.000 0.113 0.000 0.834 140 D CB -0.499 40.428 40.800 0.211 0.000 0.956 140 D HN 0.228 nan 8.370 nan 0.000 0.448 141 A N 0.997 123.821 122.820 0.007 0.000 1.883 141 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 141 A C 2.202 179.713 177.584 -0.122 0.000 1.186 141 A CA 1.660 53.565 52.037 -0.220 0.000 0.624 141 A CB -0.531 18.107 19.000 -0.604 0.000 0.822 141 A HN 0.132 nan 8.150 nan 0.000 0.444 142 R N -1.051 119.404 120.500 -0.076 0.000 2.094 142 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 142 R C 2.419 178.706 176.300 -0.023 0.000 1.137 142 R CA 1.428 57.501 56.100 -0.045 0.000 0.943 142 R CB -0.796 29.487 30.300 -0.028 0.000 0.850 142 R HN 0.548 nan 8.270 nan 0.000 0.433 143 G N 0.475 109.272 108.800 -0.005 0.000 2.422 143 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 143 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 143 G C 1.300 176.205 174.900 0.008 0.000 1.146 143 G CA 0.343 45.447 45.100 0.006 0.000 0.769 143 G HN 0.210 nan 8.290 nan 0.000 0.547 144 Q N 0.174 119.980 119.800 0.010 0.000 2.079 144 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 144 Q C 2.758 178.760 176.000 0.002 0.000 0.974 144 Q CA 0.558 56.371 55.803 0.016 0.000 0.840 144 Q CB -0.389 28.371 28.738 0.036 0.000 0.898 144 Q HN 0.412 nan 8.270 nan 0.000 0.430 145 I N 1.783 122.342 120.570 -0.018 0.000 2.208 145 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 145 I C 1.676 177.789 176.117 -0.008 0.000 1.097 145 I CA 1.176 62.465 61.300 -0.019 0.000 1.363 145 I CB -1.145 36.833 38.000 -0.037 0.000 1.051 145 I HN 0.225 nan 8.210 nan 0.000 0.413 146 N N 0.940 119.636 118.700 -0.007 0.000 2.166 146 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 146 N C 1.760 177.272 175.510 0.004 0.000 1.019 146 N CA 1.108 54.157 53.050 -0.002 0.000 0.856 146 N CB -0.275 38.211 38.487 -0.002 0.000 0.993 146 N HN 0.480 nan 8.380 nan 0.000 0.426 147 E N 0.603 120.808 120.200 0.007 0.000 2.051 147 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 147 E C 2.050 178.657 176.600 0.012 0.000 0.991 147 E CA 0.657 57.063 56.400 0.011 0.000 0.799 147 E CB -0.147 29.563 29.700 0.015 0.000 0.748 147 E HN 0.275 nan 8.360 nan 0.000 0.449 148 L N 0.931 122.161 121.223 0.012 0.000 2.046 148 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 148 L C 2.530 179.407 176.870 0.012 0.000 1.077 148 L CA 1.027 55.875 54.840 0.014 0.000 0.747 148 L CB -0.389 41.679 42.059 0.015 0.000 0.896 148 L HN 0.028 nan 8.230 nan 0.000 0.432 149 K N 0.920 121.324 120.400 0.008 0.000 2.032 149 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 149 K C 1.993 178.598 176.600 0.008 0.000 1.048 149 K CA 1.881 58.172 56.287 0.007 0.000 0.927 149 K CB -0.532 31.970 32.500 0.003 0.000 0.712 149 K HN 0.224 nan 8.250 nan 0.000 0.441 150 A N 0.932 123.757 122.820 0.008 0.000 2.067 150 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 150 A C 1.379 178.968 177.584 0.010 0.000 1.158 150 A CA 1.573 53.614 52.037 0.008 0.000 0.661 150 A CB -0.931 18.073 19.000 0.007 0.000 0.801 150 A HN 0.747 nan 8.150 nan 0.000 0.452 151 N N -2.009 116.698 118.700 0.012 0.000 2.251 151 N HA 0.331 5.071 4.740 -0.000 0.000 0.217 151 N C 0.823 176.342 175.510 0.014 0.000 1.124 151 N CA 0.518 53.576 53.050 0.013 0.000 0.843 151 N CB 0.228 38.724 38.487 0.015 0.000 1.024 151 N HN 0.420 nan 8.380 nan 0.000 0.501 152 G N 0.301 109.109 108.800 0.013 0.000 2.143 152 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 152 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 152 G C 0.042 174.951 174.900 0.016 0.000 0.981 152 G CA 0.224 45.333 45.100 0.014 0.000 0.665 152 G HN 0.406 nan 8.290 nan 0.000 0.528 153 T N 1.118 115.683 114.554 0.017 0.000 2.902 153 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 153 T C 1.584 176.295 174.700 0.018 0.000 1.012 153 T CA 0.857 62.969 62.100 0.020 0.000 1.151 153 T CB 0.989 69.869 68.868 0.021 0.000 0.946 153 T HN 0.618 nan 8.240 nan 0.000 0.542 154 E N 1.631 121.844 120.200 0.021 0.000 2.364 154 E HA 0.391 4.741 4.350 -0.000 0.000 0.196 154 E C 0.512 177.125 176.600 0.022 0.000 0.990 154 E CA -0.239 56.173 56.400 0.020 0.000 0.886 154 E CB 0.520 30.231 29.700 0.019 0.000 0.866 154 E HN 0.528 nan 8.360 nan 0.000 0.493 155 A N 0.960 123.796 122.820 0.027 0.000 2.520 155 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 155 A C -1.199 176.405 177.584 0.034 0.000 1.051 155 A CA -0.665 51.391 52.037 0.033 0.000 0.690 155 A CB 2.264 21.287 19.000 0.038 0.000 1.281 155 A HN 0.026 nan 8.150 nan 0.000 0.402 156 V N 1.919 121.855 119.914 0.037 0.000 2.588 156 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 156 V C -0.341 175.777 176.094 0.040 0.000 1.042 156 V CA -0.664 61.656 62.300 0.033 0.000 0.877 156 V CB 1.715 33.553 31.823 0.023 0.000 0.996 156 V HN 0.716 nan 8.190 nan 0.000 0.425 157 V N 3.983 123.916 119.914 0.031 0.000 2.432 157 V HA 0.944 5.064 4.120 -0.000 0.000 0.275 157 V C 0.734 176.829 176.094 0.002 0.000 1.043 157 V CA 0.595 62.904 62.300 0.014 0.000 0.925 157 V CB 0.940 32.758 31.823 -0.008 0.000 0.985 157 V HN 1.156 nan 8.190 nan 0.000 0.466 158 G N 2.657 111.453 108.800 -0.007 0.000 2.430 158 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 158 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 158 G C -0.610 174.295 174.900 0.009 0.000 1.330 158 G CA -0.004 45.096 45.100 -0.000 0.000 0.813 158 G HN 0.908 nan 8.290 nan 0.000 0.487 159 A N -0.818 122.037 122.820 0.059 0.000 2.495 159 A HA 0.721 5.041 4.320 -0.000 0.000 0.260 159 A C 2.090 179.896 177.584 0.370 0.000 1.608 159 A CA 1.213 53.372 52.037 0.203 0.000 0.834 159 A CB -0.656 18.471 19.000 0.213 0.000 1.526 159 A HN 1.973 nan 8.150 nan 0.000 0.578 160 G N -1.193 107.841 108.800 0.390 0.000 2.433 160 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 160 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 160 G C 1.395 176.344 174.900 0.081 0.000 1.186 160 G CA 1.350 46.575 45.100 0.207 0.000 0.779 160 G HN 0.683 nan 8.290 nan 0.000 0.543 161 L N 0.693 121.950 121.223 0.057 0.000 2.012 161 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 161 L C 2.569 179.404 176.870 -0.057 0.000 1.073 161 L CA 1.457 56.286 54.840 -0.018 0.000 0.748 161 L CB -0.369 41.661 42.059 -0.047 0.000 0.891 161 L HN 0.113 nan 8.230 nan 0.000 0.431 162 I N -0.121 120.414 120.570 -0.059 0.000 2.226 162 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 162 I C 2.590 178.704 176.117 -0.004 0.000 1.100 162 I CA 1.868 63.126 61.300 -0.071 0.000 1.374 162 I CB -1.858 36.110 38.000 -0.053 0.000 1.057 162 I HN 0.536 nan 8.210 nan 0.000 0.413 163 T N -1.637 112.950 114.554 0.055 0.000 2.821 163 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 163 T C 1.587 176.297 174.700 0.016 0.000 1.046 163 T CA 1.317 63.455 62.100 0.063 0.000 1.139 163 T CB -0.333 68.617 68.868 0.137 0.000 0.871 163 T HN 0.148 nan 8.240 nan 0.000 0.454 164 D N 1.559 121.957 120.400 -0.004 0.000 2.084 164 D HA 0.016 4.656 4.640 -0.000 0.000 0.194 164 D C 2.210 178.496 176.300 -0.023 0.000 0.990 164 D CA 0.901 54.888 54.000 -0.022 0.000 0.826 164 D CB -0.542 40.239 40.800 -0.031 0.000 0.971 164 D HN 0.343 nan 8.370 nan 0.000 0.453 165 L N 0.646 121.850 121.223 -0.033 0.000 2.042 165 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 165 L C 2.513 179.368 176.870 -0.025 0.000 1.076 165 L CA 1.231 56.049 54.840 -0.038 0.000 0.749 165 L CB -0.462 41.559 42.059 -0.064 0.000 0.893 165 L HN -0.006 nan 8.230 nan 0.000 0.432 166 A N -0.320 122.489 122.820 -0.017 0.000 1.883 166 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 166 A C 2.211 179.795 177.584 -0.000 0.000 1.186 166 A CA 1.595 53.630 52.037 -0.004 0.000 0.624 166 A CB -0.420 18.585 19.000 0.009 0.000 0.822 166 A HN 0.383 nan 8.150 nan 0.000 0.444 167 E N 0.025 120.225 120.200 0.000 0.000 2.085 167 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 167 E C 1.913 178.510 176.600 -0.005 0.000 0.994 167 E CA 1.486 57.886 56.400 -0.000 0.000 0.801 167 E CB -0.410 29.288 29.700 -0.002 0.000 0.743 167 E HN 0.772 nan 8.360 nan 0.000 0.453 168 E N 0.487 120.681 120.200 -0.010 0.000 2.153 168 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 168 E C 1.748 178.343 176.600 -0.009 0.000 0.988 168 E CA 0.858 57.251 56.400 -0.011 0.000 0.811 168 E CB -0.044 29.646 29.700 -0.016 0.000 0.746 168 E HN 0.157 nan 8.360 nan 0.000 0.466 169 A N 0.246 123.061 122.820 -0.008 0.000 2.238 169 A HA 0.240 4.560 4.320 -0.000 0.000 0.208 169 A C 1.679 179.262 177.584 -0.002 0.000 1.177 169 A CA 0.773 52.806 52.037 -0.006 0.000 0.804 169 A CB -0.238 18.758 19.000 -0.007 0.000 0.823 169 A HN 0.322 nan 8.150 nan 0.000 0.482 170 G N -1.648 107.152 108.800 -0.000 0.000 2.136 170 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 170 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 170 G C 0.108 175.011 174.900 0.006 0.000 0.989 170 G CA 0.566 45.668 45.100 0.002 0.000 0.682 170 G HN 0.419 nan 8.290 nan 0.000 0.522 171 M N 0.241 119.845 119.600 0.007 0.000 2.613 171 M HA 0.468 4.948 4.480 -0.000 0.000 0.301 171 M C 0.538 176.848 176.300 0.017 0.000 1.205 171 M CA -0.514 54.793 55.300 0.012 0.000 0.950 171 M CB 1.402 34.009 32.600 0.013 0.000 1.585 171 M HN 0.035 nan 8.290 nan 0.000 0.490 172 T N 1.261 115.829 114.554 0.023 0.000 2.814 172 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 172 T C 0.225 174.949 174.700 0.041 0.000 0.956 172 T CA -0.436 61.682 62.100 0.031 0.000 1.123 172 T CB 0.302 69.190 68.868 0.034 0.000 0.902 172 T HN 0.754 nan 8.240 nan 0.000 0.528 173 G N 3.073 111.901 108.800 0.047 0.000 2.320 173 G HA2 0.561 4.521 3.960 -0.000 0.000 0.300 173 G HA3 0.561 4.521 3.960 -0.000 0.000 0.300 173 G C -0.355 174.606 174.900 0.103 0.000 1.126 173 G CA -0.602 44.537 45.100 0.064 0.000 0.896 173 G HN 0.768 nan 8.290 nan 0.000 0.436 174 I N 3.020 123.662 120.570 0.119 0.000 2.354 174 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 174 I C -0.442 175.780 176.117 0.175 0.000 1.007 174 I CA -0.798 60.603 61.300 0.167 0.000 1.167 174 I CB 1.390 39.483 38.000 0.155 0.000 1.320 174 I HN 0.346 nan 8.210 nan 0.000 0.458 175 F N 6.813 126.771 119.950 0.013 0.000 2.543 175 F HA 0.107 4.634 4.527 -0.000 0.000 0.375 175 F C 1.127 176.827 175.800 -0.167 0.000 1.075 175 F CA -0.037 57.938 58.000 -0.042 0.000 1.225 175 F CB 0.687 39.688 39.000 0.003 0.000 1.099 175 F HN 0.434 nan 8.300 nan 0.000 0.561 176 I N 5.797 126.009 120.570 -0.596 0.000 2.614 176 I HA -0.198 3.972 4.170 -0.000 0.000 0.258 176 I C -0.197 175.359 176.117 -0.935 0.000 1.189 176 I CA 0.563 61.445 61.300 -0.696 0.000 1.462 176 I CB -0.188 37.411 38.000 -0.669 0.000 1.092 176 I HN 0.385 nan 8.210 nan 0.000 0.442 177 Y N 1.216 120.954 120.300 -0.935 0.000 2.425 177 Y HA 0.246 4.796 4.550 -0.000 0.000 0.347 177 Y C 0.934 176.520 175.900 -0.523 0.000 0.976 177 Y CA -0.934 56.773 58.100 -0.655 0.000 1.190 177 Y CB 0.528 38.611 38.460 -0.630 0.000 1.136 177 Y HN 0.018 nan 8.280 nan 0.000 0.517 178 S N 1.205 116.649 115.700 -0.427 0.000 2.669 178 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 178 S C 1.347 175.910 174.600 -0.062 0.000 1.225 178 S CA -0.372 57.484 58.200 -0.573 0.000 0.991 178 S CB 1.517 64.190 63.200 -0.878 0.000 0.987 178 S HN 0.786 nan 8.310 nan 0.000 0.552 179 A N 1.789 124.675 122.820 0.111 0.000 1.892 179 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 179 A C 2.450 180.141 177.584 0.179 0.000 1.188 179 A CA 2.289 54.447 52.037 0.202 0.000 0.631 179 A CB -1.850 17.298 19.000 0.246 0.000 0.822 179 A HN 1.452 nan 8.150 nan 0.000 0.447 180 A N -0.427 122.489 122.820 0.161 0.000 1.892 180 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 180 A C 2.495 180.133 177.584 0.090 0.000 1.188 180 A CA 3.039 55.148 52.037 0.121 0.000 0.631 180 A CB -1.581 17.476 19.000 0.095 0.000 0.822 180 A HN 0.918 nan 8.150 nan 0.000 0.447 181 T N -2.802 111.782 114.554 0.050 0.000 2.821 181 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 181 T C 1.678 176.428 174.700 0.083 0.000 1.046 181 T CA 1.486 63.615 62.100 0.047 0.000 1.139 181 T CB -0.736 68.146 68.868 0.024 0.000 0.871 181 T HN 0.089 nan 8.240 nan 0.000 0.454 182 V N 1.579 121.577 119.914 0.140 0.000 2.358 182 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 182 V C 2.982 179.201 176.094 0.209 0.000 1.047 182 V CA 1.954 64.369 62.300 0.191 0.000 1.035 182 V CB -0.810 31.218 31.823 0.343 0.000 0.658 182 V HN 0.460 nan 8.190 nan 0.000 0.452 183 R N -0.105 120.549 120.500 0.256 0.000 2.081 183 R HA -0.257 4.083 4.340 -0.000 0.000 0.235 183 R C 2.437 178.856 176.300 0.200 0.000 1.131 183 R CA 2.051 58.349 56.100 0.330 0.000 0.960 183 R CB -0.253 30.243 30.300 0.327 0.000 0.856 183 R HN 0.479 nan 8.270 nan 0.000 0.436 184 Q N 0.318 120.190 119.800 0.121 0.000 2.096 184 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 184 Q C 1.793 177.774 176.000 -0.032 0.000 0.982 184 Q CA 2.290 58.126 55.803 0.056 0.000 0.850 184 Q CB -0.353 28.410 28.738 0.042 0.000 0.901 184 Q HN 0.448 nan 8.270 nan 0.000 0.422 185 A N -0.735 122.029 122.820 -0.092 0.000 1.902 185 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 185 A C 1.963 179.315 177.584 -0.388 0.000 1.181 185 A CA 1.446 53.340 52.037 -0.239 0.000 0.623 185 A CB -1.001 17.809 19.000 -0.315 0.000 0.818 185 A HN 0.487 nan 8.150 nan 0.000 0.443 186 F N 0.802 120.483 119.950 -0.449 0.000 2.126 186 F HA -0.190 4.336 4.527 -0.000 0.000 0.299 186 F C 2.849 178.310 175.800 -0.565 0.000 1.096 186 F CA 1.755 59.306 58.000 -0.747 0.000 1.255 186 F CB -0.236 37.797 39.000 -1.610 0.000 0.997 186 F HN 0.152 nan 8.300 nan 0.000 0.479 187 S N -0.442 115.154 115.700 -0.174 0.000 2.383 187 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 187 S C 1.535 176.119 174.600 -0.026 0.000 1.026 187 S CA 1.330 59.534 58.200 0.008 0.000 0.981 187 S CB -0.329 62.944 63.200 0.122 0.000 0.818 187 S HN 0.329 nan 8.310 nan 0.000 0.472 188 D N 1.914 122.274 120.400 -0.066 0.000 2.117 188 D HA 0.011 4.651 4.640 -0.000 0.000 0.197 188 D C 2.153 178.397 176.300 -0.093 0.000 0.987 188 D CA 1.205 55.163 54.000 -0.069 0.000 0.829 188 D CB -0.491 40.261 40.800 -0.080 0.000 0.961 188 D HN 0.372 nan 8.370 nan 0.000 0.460 189 A N 0.660 123.393 122.820 -0.146 0.000 1.902 189 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 189 A C 2.392 179.918 177.584 -0.097 0.000 1.181 189 A CA 0.980 52.927 52.037 -0.150 0.000 0.623 189 A CB -0.755 18.111 19.000 -0.224 0.000 0.818 189 A HN 0.204 nan 8.150 nan 0.000 0.443 190 L N -0.645 120.537 121.223 -0.069 0.000 2.005 190 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 190 L C 2.276 179.133 176.870 -0.021 0.000 1.072 190 L CA 1.508 56.332 54.840 -0.027 0.000 0.744 190 L CB -0.844 41.228 42.059 0.021 0.000 0.895 190 L HN 0.296 nan 8.230 nan 0.000 0.433 191 D N -0.117 120.273 120.400 -0.016 0.000 2.106 191 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 191 D C 2.126 178.410 176.300 -0.026 0.000 0.997 191 D CA 1.371 55.363 54.000 -0.013 0.000 0.834 191 D CB -0.254 40.542 40.800 -0.007 0.000 0.956 191 D HN 0.165 nan 8.370 nan 0.000 0.448 192 M N 0.821 120.397 119.600 -0.041 0.000 2.073 192 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 192 M C 1.911 178.182 176.300 -0.049 0.000 1.070 192 M CA 1.658 56.929 55.300 -0.048 0.000 1.103 192 M CB -0.856 31.705 32.600 -0.065 0.000 1.321 192 M HN -0.038 nan 8.290 nan 0.000 0.405 193 T N 0.635 115.156 114.554 -0.055 0.000 2.720 193 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 193 T C 1.854 176.531 174.700 -0.039 0.000 1.037 193 T CA 1.861 63.929 62.100 -0.054 0.000 1.144 193 T CB -0.470 68.362 68.868 -0.060 0.000 0.864 193 T HN 0.469 nan 8.240 nan 0.000 0.444 194 R N 0.692 121.174 120.500 -0.029 0.000 2.081 194 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 194 R C 2.409 178.698 176.300 -0.020 0.000 1.131 194 R CA 1.452 57.540 56.100 -0.020 0.000 0.960 194 R CB -0.385 29.908 30.300 -0.012 0.000 0.856 194 R HN 0.398 nan 8.270 nan 0.000 0.436 195 M N 0.884 120.471 119.600 -0.022 0.000 2.149 195 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 195 M C 1.055 177.341 176.300 -0.023 0.000 1.064 195 M CA 1.157 56.444 55.300 -0.021 0.000 1.102 195 M CB -0.126 32.461 32.600 -0.022 0.000 1.369 195 M HN 0.069 nan 8.290 nan 0.000 0.408 196 S N 0.000 115.682 115.700 -0.030 0.000 2.498 196 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 196 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 196 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 196 S HN 0.000 nan 8.310 nan 0.000 0.517