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 3mk3_1_h DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.042 123.742 118.700 -0.001 0.000 2.509 2 N HA 0.816 5.556 4.740 0.000 0.000 0.287 2 N C -1.341 174.169 175.510 -0.001 0.000 1.121 2 N CA -0.702 52.347 53.050 -0.001 0.000 0.977 2 N CB 1.626 40.113 38.487 -0.001 0.000 1.167 2 N HN 0.635 nan 8.380 nan 0.000 0.476 3 I N 0.970 121.540 120.570 -0.001 0.000 2.730 3 I HA 0.368 4.538 4.170 0.000 0.000 0.298 3 I C -0.706 175.410 176.117 -0.000 0.000 1.089 3 I CA -1.023 60.277 61.300 -0.001 0.000 1.041 3 I CB 2.209 40.209 38.000 -0.000 0.000 1.235 3 I HN 0.512 nan 8.210 nan 0.000 0.423 4 I N 5.140 125.710 120.570 -0.000 0.000 2.411 4 I HA 0.344 4.514 4.170 0.000 0.000 0.284 4 I C -0.638 175.479 176.117 0.000 0.000 1.012 4 I CA -0.665 60.635 61.300 -0.000 0.000 1.119 4 I CB 1.114 39.114 38.000 -0.000 0.000 1.261 4 I HN 0.369 nan 8.210 nan 0.000 0.448 5 K N 5.574 125.975 120.400 0.000 0.000 2.274 5 K HA 0.765 5.085 4.320 0.000 0.000 0.262 5 K C -0.503 176.097 176.600 0.001 0.000 0.961 5 K CA -0.520 55.767 56.287 0.001 0.000 0.833 5 K CB 2.838 35.338 32.500 0.001 0.000 1.102 5 K HN 0.632 nan 8.250 nan 0.000 0.436 6 A N 2.796 125.617 122.820 0.001 0.000 2.256 6 A HA 0.359 4.679 4.320 0.000 0.000 0.318 6 A C -0.387 177.198 177.584 0.002 0.000 1.103 6 A CA -0.703 51.334 52.037 0.002 0.000 0.860 6 A CB 0.683 19.684 19.000 0.002 0.000 1.182 6 A HN 0.865 nan 8.150 nan 0.000 0.501 7 N N -0.686 118.015 118.700 0.002 0.000 2.404 7 N HA 0.354 5.094 4.740 0.000 0.000 0.297 7 N C 0.722 176.233 175.510 0.002 0.000 1.163 7 N CA -0.057 52.993 53.050 0.002 0.000 0.864 7 N CB 1.920 40.407 38.487 0.001 0.000 1.247 7 N HN 0.488 nan 8.380 nan 0.000 0.510 8 V N -0.429 119.486 119.914 0.001 0.000 3.235 8 V HA 0.331 4.451 4.120 0.000 0.000 0.259 8 V C 0.908 177.003 176.094 0.001 0.000 1.133 8 V CA 0.271 62.571 62.300 0.001 0.000 1.128 8 V CB -0.797 31.026 31.823 0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.722 123.543 122.820 0.001 0.000 2.454 9 A HA 0.764 5.084 4.320 0.000 0.000 0.260 9 A C 0.417 178.003 177.584 0.003 0.000 1.106 9 A CA 0.495 52.533 52.037 0.002 0.000 0.780 9 A CB -0.073 18.928 19.000 0.002 0.000 1.044 9 A HN 1.735 nan 8.150 nan 0.000 0.498 10 A N 4.818 127.641 122.820 0.004 0.000 3.044 10 A HA 0.584 4.904 4.320 0.000 0.000 0.289 10 A C -2.071 175.517 177.584 0.007 0.000 1.236 10 A CA -0.523 51.517 52.037 0.005 0.000 0.871 10 A CB 0.627 19.631 19.000 0.007 0.000 1.424 10 A HN 0.514 nan 8.150 nan 0.000 0.564 11 P HA -0.048 nan 4.420 nan 0.000 0.218 11 P C 0.265 177.570 177.300 0.008 0.000 1.152 11 P CA 1.106 64.210 63.100 0.007 0.000 0.826 11 P CB 0.254 31.956 31.700 0.005 0.000 0.790 12 D N 0.053 120.457 120.400 0.007 0.000 2.332 12 D HA 0.174 4.814 4.640 0.000 0.000 0.244 12 D C 0.786 177.092 176.300 0.009 0.000 1.136 12 D CA 0.249 54.253 54.000 0.006 0.000 0.884 12 D CB -0.192 40.610 40.800 0.003 0.000 0.906 12 D HN 0.170 nan 8.370 nan 0.000 0.520 13 A N 0.252 123.081 122.820 0.015 0.000 2.293 13 A HA 0.731 5.051 4.320 0.000 0.000 0.302 13 A C 0.580 178.187 177.584 0.038 0.000 1.119 13 A CA -0.532 51.519 52.037 0.024 0.000 0.823 13 A CB 0.636 19.651 19.000 0.025 0.000 1.097 13 A HN 0.197 nan 8.150 nan 0.000 0.491 14 R N 0.985 121.520 120.500 0.058 0.000 2.360 14 R HA 0.636 4.976 4.340 0.000 0.000 0.318 14 R C -1.197 175.223 176.300 0.200 0.000 0.950 14 R CA -0.426 55.740 56.100 0.111 0.000 0.837 14 R CB 0.742 31.083 30.300 0.069 0.000 1.165 14 R HN 0.932 nan 8.270 nan 0.000 0.458 15 V N 1.260 121.271 119.914 0.161 0.000 2.628 15 V HA 0.862 4.982 4.120 0.000 0.000 0.306 15 V C 0.187 176.245 176.094 -0.060 0.000 1.045 15 V CA -0.974 61.370 62.300 0.073 0.000 0.905 15 V CB 1.915 33.744 31.823 0.010 0.000 0.997 15 V HN 1.108 nan 8.190 nan 0.000 0.436 16 A N 5.482 128.135 122.820 -0.279 0.000 2.318 16 A HA 0.860 5.180 4.320 0.000 0.000 0.324 16 A C -0.713 176.691 177.584 -0.300 0.000 1.170 16 A CA -0.498 51.236 52.037 -0.505 0.000 0.810 16 A CB 0.559 18.930 19.000 -1.049 0.000 1.198 16 A HN 0.763 nan 8.150 nan 0.000 0.484 17 I N 2.443 122.856 120.570 -0.263 0.000 2.354 17 I HA 0.339 4.509 4.170 0.000 0.000 0.292 17 I C 0.255 176.207 176.117 -0.274 0.000 0.989 17 I CA -0.308 60.848 61.300 -0.240 0.000 1.188 17 I CB 2.152 40.015 38.000 -0.229 0.000 1.342 17 I HN 0.722 nan 8.210 nan 0.000 0.457 18 T N 5.051 119.457 114.554 -0.247 0.000 2.758 18 T HA 0.647 4.997 4.350 0.000 0.000 0.285 18 T C -0.370 174.165 174.700 -0.275 0.000 0.981 18 T CA -0.585 61.371 62.100 -0.240 0.000 0.965 18 T CB 1.193 69.963 68.868 -0.164 0.000 0.927 18 T HN 0.287 nan 8.240 nan 0.000 0.448 19 I N 2.391 122.733 120.570 -0.379 0.000 2.530 19 I HA 0.571 4.741 4.170 0.000 0.000 0.297 19 I C 0.394 176.425 176.117 -0.143 0.000 1.011 19 I CA -1.369 59.696 61.300 -0.392 0.000 1.107 19 I CB 1.940 39.429 38.000 -0.852 0.000 1.285 19 I HN 0.865 nan 8.210 nan 0.000 0.436 20 A N 6.059 128.867 122.820 -0.019 0.000 2.328 20 A HA 0.330 4.650 4.320 0.000 0.000 0.284 20 A C 1.177 178.946 177.584 0.308 0.000 1.160 20 A CA -0.551 51.573 52.037 0.145 0.000 0.818 20 A CB 0.356 19.426 19.000 0.116 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.485 123.242 120.500 0.428 0.000 2.153 21 R HA 0.014 4.354 4.340 0.000 0.000 0.218 21 R C 0.134 176.659 176.300 0.374 0.000 1.072 21 R CA 0.204 56.578 56.100 0.457 0.000 0.990 21 R CB -0.172 30.301 30.300 0.289 0.000 0.889 21 R HN 0.466 nan 8.270 nan 0.000 0.452 22 F N 3.839 123.882 119.950 0.155 0.000 2.602 22 F HA 0.048 4.575 4.527 0.000 0.000 0.385 22 F C 0.098 175.975 175.800 0.130 0.000 1.063 22 F CA 0.035 58.108 58.000 0.121 0.000 1.233 22 F CB -0.107 38.960 39.000 0.111 0.000 1.067 22 F HN 0.293 nan 8.300 nan 0.000 0.564 23 N N 2.617 121.667 118.700 0.583 0.000 2.882 23 N HA -0.277 4.463 4.740 0.000 0.000 0.249 23 N C 1.383 177.050 175.510 0.261 0.000 1.079 23 N CA 1.204 54.406 53.050 0.252 0.000 0.800 23 N CB -1.334 37.152 38.487 -0.002 0.000 1.124 23 N HN 0.855 nan 8.380 nan 0.000 0.557 24 Q N -0.768 119.211 119.800 0.299 0.000 2.234 24 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 24 Q C 1.792 177.933 176.000 0.235 0.000 0.980 24 Q CA 1.470 57.439 55.803 0.278 0.000 0.869 24 Q CB -0.517 28.376 28.738 0.258 0.000 0.912 24 Q HN 0.462 nan 8.270 nan 0.000 0.436 25 F N 0.925 120.940 119.950 0.109 0.000 2.184 25 F HA -0.214 4.313 4.527 0.000 0.000 0.301 25 F C 1.564 177.404 175.800 0.065 0.000 1.076 25 F CA 1.649 59.695 58.000 0.077 0.000 1.295 25 F CB 0.045 39.084 39.000 0.065 0.000 1.026 25 F HN 0.117 nan 8.300 nan 0.000 0.494 26 I N -0.659 120.079 120.570 0.280 0.000 2.729 26 I HA -0.169 4.001 4.170 0.000 0.000 0.256 26 I C 1.856 178.015 176.117 0.070 0.000 1.115 26 I CA 0.382 61.779 61.300 0.162 0.000 1.446 26 I CB -0.438 37.667 38.000 0.176 0.000 1.176 26 I HN -0.036 nan 8.210 nan 0.000 0.446 27 N N 1.114 119.872 118.700 0.098 0.000 2.272 27 N HA -0.195 4.545 4.740 0.000 0.000 0.185 27 N C 1.250 176.795 175.510 0.058 0.000 1.014 27 N CA 1.240 54.328 53.050 0.064 0.000 0.870 27 N CB -0.403 38.145 38.487 0.103 0.000 0.975 27 N HN 0.334 nan 8.380 nan 0.000 0.433 28 D N 0.046 120.500 120.400 0.089 0.000 2.084 28 D HA -0.095 4.546 4.640 0.000 0.000 0.194 28 D C 1.880 178.184 176.300 0.006 0.000 0.990 28 D CA 0.869 54.919 54.000 0.082 0.000 0.826 28 D CB -0.353 40.468 40.800 0.035 0.000 0.971 28 D HN 0.096 nan 8.370 nan 0.000 0.453 29 S N -0.267 115.411 115.700 -0.037 0.000 2.382 29 S HA -0.116 4.354 4.470 0.000 0.000 0.228 29 S C 1.926 176.507 174.600 -0.031 0.000 1.027 29 S CA 0.330 58.504 58.200 -0.043 0.000 0.991 29 S CB -0.239 62.927 63.200 -0.056 0.000 0.823 29 S HN 0.036 nan 8.310 nan 0.000 0.469 30 L N 1.329 122.535 121.223 -0.030 0.000 2.013 30 L HA -0.071 4.269 4.340 0.000 0.000 0.212 30 L C 2.226 179.059 176.870 -0.063 0.000 1.073 30 L CA 1.527 56.340 54.840 -0.046 0.000 0.753 30 L CB -1.108 40.918 42.059 -0.055 0.000 0.890 30 L HN 0.372 nan 8.230 nan 0.000 0.432 31 L N -0.442 120.741 121.223 -0.066 0.000 1.948 31 L HA -0.215 4.125 4.340 0.000 0.000 0.212 31 L C 2.201 179.041 176.870 -0.049 0.000 1.074 31 L CA 1.903 56.693 54.840 -0.083 0.000 0.753 31 L CB -1.263 40.746 42.059 -0.083 0.000 0.888 31 L HN 0.303 nan 8.230 nan 0.000 0.432 32 D N -0.166 120.219 120.400 -0.024 0.000 2.242 32 D HA -0.254 4.386 4.640 0.000 0.000 0.190 32 D C 2.033 178.319 176.300 -0.024 0.000 1.012 32 D CA 1.708 55.698 54.000 -0.017 0.000 0.875 32 D CB -0.858 39.934 40.800 -0.015 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.601 109.384 108.800 -0.029 0.000 2.459 33 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 33 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 33 G C 1.750 176.631 174.900 -0.031 0.000 1.183 33 G CA 1.935 47.019 45.100 -0.027 0.000 0.776 33 G HN 0.473 nan 8.290 nan 0.000 0.552 34 A N 0.197 122.991 122.820 -0.044 0.000 1.851 34 A HA -0.008 4.312 4.320 0.000 0.000 0.216 34 A C 2.659 180.217 177.584 -0.043 0.000 1.195 34 A CA 2.490 54.497 52.037 -0.051 0.000 0.622 34 A CB -0.941 18.013 19.000 -0.076 0.000 0.831 34 A HN 0.405 nan 8.150 nan 0.000 0.444 35 V N 0.776 120.664 119.914 -0.044 0.000 2.231 35 V HA -0.363 3.757 4.120 0.000 0.000 0.248 35 V C 2.342 178.424 176.094 -0.020 0.000 1.054 35 V CA 2.771 65.052 62.300 -0.031 0.000 1.015 35 V CB -1.271 30.538 31.823 -0.023 0.000 0.638 35 V HN 0.785 nan 8.190 nan 0.000 0.444 36 D N 0.363 120.754 120.400 -0.017 0.000 2.106 36 D HA -0.224 4.416 4.640 0.000 0.000 0.191 36 D C 2.074 178.367 176.300 -0.012 0.000 0.997 36 D CA 1.913 55.906 54.000 -0.011 0.000 0.834 36 D CB -0.288 40.505 40.800 -0.011 0.000 0.956 36 D HN 0.409 nan 8.370 nan 0.000 0.448 37 A N 0.391 123.202 122.820 -0.015 0.000 1.859 37 A HA -0.231 4.090 4.320 0.000 0.000 0.218 37 A C 2.460 180.037 177.584 -0.012 0.000 1.209 37 A CA 1.993 54.022 52.037 -0.014 0.000 0.639 37 A CB -1.307 17.682 19.000 -0.018 0.000 0.835 37 A HN 0.426 nan 8.150 nan 0.000 0.450 38 L N -0.665 120.549 121.223 -0.015 0.000 1.976 38 L HA -0.296 4.044 4.340 0.000 0.000 0.223 38 L C 3.144 180.010 176.870 -0.006 0.000 1.081 38 L CA 2.585 57.418 54.840 -0.012 0.000 0.784 38 L CB -1.255 40.794 42.059 -0.017 0.000 0.896 38 L HN 0.770 nan 8.230 nan 0.000 0.438 39 T N -1.923 112.628 114.554 -0.005 0.000 2.612 39 T HA -0.284 4.066 4.350 0.000 0.000 0.259 39 T C 1.945 176.645 174.700 -0.001 0.000 1.065 39 T CA 1.322 63.421 62.100 -0.001 0.000 1.167 39 T CB -0.518 68.350 68.868 -0.000 0.000 0.863 39 T HN 0.268 nan 8.240 nan 0.000 0.407 40 R N 0.369 120.868 120.500 -0.002 0.000 2.091 40 R HA -0.057 4.283 4.340 0.000 0.000 0.238 40 R C 2.284 178.583 176.300 -0.002 0.000 1.136 40 R CA 1.658 57.757 56.100 -0.002 0.000 0.959 40 R CB -0.266 30.033 30.300 -0.002 0.000 0.856 40 R HN 0.457 nan 8.270 nan 0.000 0.437 41 I N -0.592 119.977 120.570 -0.003 0.000 2.512 41 I HA 0.060 4.230 4.170 0.000 0.000 0.247 41 I C 2.241 178.358 176.117 -0.001 0.000 1.094 41 I CA 1.314 62.613 61.300 -0.002 0.000 1.427 41 I CB -1.219 36.779 38.000 -0.003 0.000 1.149 41 I HN 0.359 nan 8.210 nan 0.000 0.438 42 G N -0.380 108.419 108.800 -0.002 0.000 2.920 42 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 42 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 42 G C 0.840 175.741 174.900 0.002 0.000 1.159 42 G CA 0.129 45.228 45.100 -0.000 0.000 0.784 42 G HN 0.367 nan 8.290 nan 0.000 0.535 43 Q N -1.582 118.219 119.800 0.002 0.000 2.452 43 Q HA -0.170 4.170 4.340 0.000 0.000 0.248 43 Q C 0.490 176.493 176.000 0.005 0.000 0.874 43 Q CA 0.449 56.254 55.803 0.003 0.000 1.208 43 Q CB -2.180 26.559 28.738 0.003 0.000 1.569 43 Q HN 0.282 nan 8.270 nan 0.000 0.579 44 V N 1.333 121.251 119.914 0.005 0.000 2.585 44 V HA 0.058 4.178 4.120 0.000 0.000 0.296 44 V C 0.908 177.008 176.094 0.010 0.000 1.035 44 V CA 0.001 62.306 62.300 0.009 0.000 1.084 44 V CB 1.095 32.924 31.823 0.009 0.000 0.953 44 V HN 0.033 nan 8.190 nan 0.000 0.483 45 K N 4.667 125.074 120.400 0.012 0.000 2.339 45 K HA 0.074 4.394 4.320 0.000 0.000 0.286 45 K C 0.994 177.604 176.600 0.017 0.000 1.050 45 K CA -0.145 56.150 56.287 0.013 0.000 0.956 45 K CB 0.728 33.235 32.500 0.012 0.000 0.990 45 K HN 0.851 nan 8.250 nan 0.000 0.475 46 D N 1.893 122.302 120.400 0.015 0.000 2.358 46 D HA -0.118 4.522 4.640 0.000 0.000 0.241 46 D C 0.021 176.335 176.300 0.024 0.000 1.094 46 D CA 0.241 54.252 54.000 0.017 0.000 0.907 46 D CB 0.021 40.829 40.800 0.013 0.000 0.893 46 D HN 0.569 nan 8.370 nan 0.000 0.528 47 D N -1.106 119.309 120.400 0.026 0.000 2.398 47 D HA -0.004 4.636 4.640 0.000 0.000 0.210 47 D C 0.997 177.323 176.300 0.043 0.000 1.094 47 D CA -0.337 53.682 54.000 0.032 0.000 0.839 47 D CB -0.038 40.777 40.800 0.025 0.000 0.963 47 D HN -0.118 nan 8.370 nan 0.000 0.506 48 N N 0.346 119.073 118.700 0.045 0.000 2.280 48 N HA 0.163 4.903 4.740 0.000 0.000 0.192 48 N C -0.108 175.458 175.510 0.094 0.000 1.109 48 N CA 0.063 53.153 53.050 0.066 0.000 0.855 48 N CB 1.121 39.636 38.487 0.048 0.000 0.974 48 N HN 0.338 nan 8.380 nan 0.000 0.482 49 I N 1.469 122.075 120.570 0.061 0.000 2.315 49 I HA 0.089 4.259 4.170 0.000 0.000 0.291 49 I C 0.377 176.518 176.117 0.039 0.000 1.006 49 I CA -0.267 61.055 61.300 0.037 0.000 1.265 49 I CB 1.234 39.239 38.000 0.007 0.000 1.387 49 I HN -0.111 nan 8.210 nan 0.000 0.475 50 T N 4.300 118.863 114.554 0.014 0.000 2.841 50 T HA 0.659 5.009 4.350 0.000 0.000 0.283 50 T C -0.771 173.866 174.700 -0.106 0.000 1.000 50 T CA -0.639 61.459 62.100 -0.004 0.000 0.977 50 T CB 1.783 70.705 68.868 0.089 0.000 0.979 50 T HN 0.184 nan 8.240 nan 0.000 0.446 51 V N 4.191 124.060 119.914 -0.076 0.000 2.409 51 V HA 0.542 4.662 4.120 0.000 0.000 0.291 51 V C -0.458 175.557 176.094 -0.132 0.000 1.020 51 V CA -0.711 61.498 62.300 -0.152 0.000 0.848 51 V CB 1.720 33.462 31.823 -0.134 0.000 0.990 51 V HN 0.903 nan 8.190 nan 0.000 0.430 52 V N 4.344 124.133 119.914 -0.209 0.000 2.350 52 V HA 0.372 4.493 4.120 0.000 0.000 0.285 52 V C -0.815 175.197 176.094 -0.136 0.000 1.014 52 V CA -0.803 61.437 62.300 -0.100 0.000 0.831 52 V CB 1.269 33.044 31.823 -0.080 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.138 126.431 121.300 -0.011 0.000 2.419 53 W HA 0.523 5.184 4.660 0.000 0.000 0.312 53 W C 0.314 176.839 176.519 0.009 0.000 1.323 53 W CA -0.426 56.920 57.345 0.001 0.000 1.293 53 W CB 0.991 30.457 29.460 0.009 0.000 1.324 53 W HN 0.531 nan 8.180 nan 0.000 0.512 54 V N 3.178 123.205 119.914 0.187 0.000 2.834 54 V HA 0.517 4.637 4.120 0.000 0.000 0.313 54 V C -1.500 174.712 176.094 0.195 0.000 1.060 54 V CA -2.295 60.096 62.300 0.152 0.000 0.989 54 V CB 1.598 33.471 31.823 0.082 0.000 1.041 54 V HN 0.299 nan 8.190 nan 0.000 0.459 55 P HA 0.074 nan 4.420 nan 0.000 0.212 55 P C 0.735 178.174 177.300 0.231 0.000 1.180 55 P CA 1.573 64.776 63.100 0.172 0.000 0.906 55 P CB 0.003 31.776 31.700 0.123 0.000 0.782 56 G N -1.782 107.157 108.800 0.232 0.000 2.491 56 G HA2 0.445 4.405 3.960 0.000 0.000 0.327 56 G HA3 0.445 4.405 3.960 0.000 0.000 0.327 56 G C 0.944 175.973 174.900 0.214 0.000 1.189 56 G CA 0.126 45.403 45.100 0.296 0.000 0.956 56 G HN 0.197 nan 8.290 nan 0.000 0.491 57 A N -0.450 122.480 122.820 0.184 0.000 2.066 57 A HA -0.004 4.316 4.320 0.000 0.000 0.218 57 A C 1.866 179.521 177.584 0.119 0.000 1.157 57 A CA 1.257 53.351 52.037 0.094 0.000 0.670 57 A CB -0.576 18.440 19.000 0.028 0.000 0.804 57 A HN 0.744 nan 8.150 nan 0.000 0.453 58 Y N 1.476 121.802 120.300 0.043 0.000 2.333 58 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 58 Y C 1.908 177.828 175.900 0.033 0.000 1.144 58 Y CA 1.833 59.952 58.100 0.031 0.000 1.228 58 Y CB 0.134 38.625 38.460 0.051 0.000 0.985 58 Y HN 0.429 nan 8.280 nan 0.000 0.542 59 E N -0.138 120.089 120.200 0.046 0.000 2.299 59 E HA -0.082 4.268 4.350 0.000 0.000 0.193 59 E C 2.348 178.913 176.600 -0.058 0.000 0.998 59 E CA 0.451 56.835 56.400 -0.027 0.000 0.851 59 E CB -0.561 29.176 29.700 0.061 0.000 0.795 59 E HN 0.507 nan 8.360 nan 0.000 0.492 60 L N 1.101 122.299 121.223 -0.042 0.000 2.034 60 L HA -0.223 4.117 4.340 0.000 0.000 0.217 60 L C -0.460 176.369 176.870 -0.069 0.000 1.077 60 L CA 1.971 56.777 54.840 -0.057 0.000 0.769 60 L CB -1.974 40.049 42.059 -0.061 0.000 0.890 60 L HN 0.145 nan 8.230 nan 0.000 0.435 61 P HA -0.227 nan 4.420 nan 0.000 0.208 61 P C 1.996 179.253 177.300 -0.071 0.000 1.195 61 P CA 1.272 64.325 63.100 -0.079 0.000 0.927 61 P CB -0.054 31.576 31.700 -0.117 0.000 0.778 62 L N -1.047 120.123 121.223 -0.088 0.000 2.054 62 L HA -0.338 4.002 4.340 0.000 0.000 0.220 62 L C 2.215 179.064 176.870 -0.035 0.000 1.081 62 L CA 2.473 57.278 54.840 -0.058 0.000 0.780 62 L CB -1.122 40.902 42.059 -0.058 0.000 0.893 62 L HN -0.017 nan 8.230 nan 0.000 0.438 63 A N -0.622 122.175 122.820 -0.037 0.000 1.865 63 A HA -0.274 4.046 4.320 0.000 0.000 0.217 63 A C 2.312 179.872 177.584 -0.040 0.000 1.191 63 A CA 2.674 54.693 52.037 -0.030 0.000 0.623 63 A CB -1.091 17.889 19.000 -0.033 0.000 0.826 63 A HN 0.626 nan 8.150 nan 0.000 0.444 64 T N -1.992 112.530 114.554 -0.053 0.000 2.904 64 T HA -0.138 4.212 4.350 0.000 0.000 0.267 64 T C 1.723 176.407 174.700 -0.026 0.000 1.059 64 T CA 1.589 63.655 62.100 -0.056 0.000 1.137 64 T CB -0.323 68.509 68.868 -0.060 0.000 0.879 64 T HN 0.628 nan 8.240 nan 0.000 0.467 65 E N 1.422 121.609 120.200 -0.021 0.000 2.023 65 E HA -0.160 4.190 4.350 0.000 0.000 0.196 65 E C 2.516 179.122 176.600 0.010 0.000 1.003 65 E CA 1.304 57.700 56.400 -0.007 0.000 0.809 65 E CB -0.668 29.023 29.700 -0.015 0.000 0.755 65 E HN 0.628 nan 8.360 nan 0.000 0.449 66 A N 1.455 124.281 122.820 0.010 0.000 1.881 66 A HA -0.254 4.066 4.320 0.000 0.000 0.219 66 A C 2.313 179.933 177.584 0.060 0.000 1.215 66 A CA 2.057 54.111 52.037 0.029 0.000 0.648 66 A CB -1.107 17.909 19.000 0.026 0.000 0.832 66 A HN 0.398 nan 8.150 nan 0.000 0.455 67 L N -1.284 119.975 121.223 0.060 0.000 2.079 67 L HA -0.236 4.104 4.340 0.000 0.000 0.210 67 L C 3.081 180.069 176.870 0.198 0.000 1.081 67 L CA 1.271 56.194 54.840 0.139 0.000 0.752 67 L CB -0.692 41.340 42.059 -0.044 0.000 0.896 67 L HN 0.511 nan 8.230 nan 0.000 0.433 68 A N -0.313 122.565 122.820 0.097 0.000 1.897 68 A HA -0.120 4.200 4.320 0.000 0.000 0.215 68 A C 2.303 179.927 177.584 0.067 0.000 1.181 68 A CA 0.990 53.079 52.037 0.087 0.000 0.620 68 A CB -0.203 18.823 19.000 0.043 0.000 0.821 68 A HN 0.185 nan 8.150 nan 0.000 0.443 69 K N 0.406 120.835 120.400 0.049 0.000 2.147 69 K HA -0.119 4.201 4.320 0.000 0.000 0.205 69 K C 2.258 178.878 176.600 0.032 0.000 1.049 69 K CA 1.326 57.632 56.287 0.032 0.000 0.936 69 K CB -0.603 31.911 32.500 0.023 0.000 0.722 69 K HN 0.524 nan 8.250 nan 0.000 0.446 70 S N 0.105 115.836 115.700 0.052 0.000 2.402 70 S HA -0.159 4.312 4.470 0.000 0.000 0.233 70 S C 1.660 176.256 174.600 -0.007 0.000 1.030 70 S CA 2.057 60.277 58.200 0.034 0.000 1.003 70 S CB -0.390 62.856 63.200 0.078 0.000 0.813 70 S HN 0.547 nan 8.310 nan 0.000 0.477 71 G N 0.000 108.807 108.800 0.012 0.000 2.220 71 G HA2 -0.391 3.569 3.960 0.000 0.000 0.269 71 G HA3 -0.391 3.569 3.960 0.000 0.000 0.269 71 G C 1.034 175.880 174.900 -0.089 0.000 0.977 71 G CA 1.215 46.304 45.100 -0.018 0.000 0.634 71 G HN 1.156 nan 8.290 nan 0.000 0.539 72 K N -1.088 119.188 120.400 -0.206 0.000 2.283 72 K HA 0.364 4.684 4.320 0.000 0.000 0.202 72 K C 0.801 177.046 176.600 -0.592 0.000 1.048 72 K CA 1.560 57.558 56.287 -0.480 0.000 0.948 72 K CB -0.308 31.748 32.500 -0.740 0.000 0.742 72 K HN 0.750 nan 8.250 nan 0.000 0.458 73 Y N -0.605 119.691 120.300 -0.008 0.000 2.524 73 Y HA 0.332 4.882 4.550 0.000 0.000 0.344 73 Y C 0.642 176.536 175.900 -0.009 0.000 1.012 73 Y CA -1.520 56.575 58.100 -0.010 0.000 1.068 73 Y CB 2.194 40.647 38.460 -0.013 0.000 1.249 73 Y HN 0.022 nan 8.280 nan 0.000 0.468 74 D N 1.119 121.610 120.400 0.152 0.000 2.348 74 D HA 0.323 4.963 4.640 0.000 0.000 0.211 74 D C 0.028 176.368 176.300 0.066 0.000 0.998 74 D CA 0.765 54.811 54.000 0.078 0.000 0.873 74 D CB 0.564 41.395 40.800 0.052 0.000 0.925 74 D HN 0.543 nan 8.370 nan 0.000 0.524 75 A N -0.154 122.714 122.820 0.080 0.000 2.581 75 A HA 0.434 4.754 4.320 0.000 0.000 0.294 75 A C -1.632 175.949 177.584 -0.005 0.000 1.035 75 A CA -0.628 51.429 52.037 0.033 0.000 0.684 75 A CB 1.049 20.059 19.000 0.017 0.000 1.282 75 A HN -0.112 nan 8.150 nan 0.000 0.417 76 V N 1.235 121.129 119.914 -0.034 0.000 2.487 76 V HA 0.544 4.664 4.120 0.000 0.000 0.298 76 V C -0.272 175.776 176.094 -0.077 0.000 1.028 76 V CA -0.673 61.572 62.300 -0.091 0.000 0.860 76 V CB 1.643 33.406 31.823 -0.100 0.000 0.991 76 V HN 0.808 nan 8.190 nan 0.000 0.427 77 V N 4.066 123.917 119.914 -0.104 0.000 2.383 77 V HA 0.666 4.786 4.120 0.000 0.000 0.275 77 V C 0.581 176.596 176.094 -0.131 0.000 1.036 77 V CA -0.338 61.903 62.300 -0.099 0.000 0.889 77 V CB 1.463 33.226 31.823 -0.101 0.000 0.985 77 V HN 0.985 nan 8.190 nan 0.000 0.459 78 A N 6.565 129.310 122.820 -0.124 0.000 2.253 78 A HA 0.780 5.100 4.320 0.000 0.000 0.316 78 A C -0.932 176.528 177.584 -0.207 0.000 1.327 78 A CA -0.384 51.558 52.037 -0.157 0.000 0.917 78 A CB 0.285 19.209 19.000 -0.126 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.315 123.413 121.223 -0.209 0.000 2.322 79 L HA 0.872 5.212 4.340 0.000 0.000 0.281 79 L C 0.580 177.340 176.870 -0.185 0.000 1.014 79 L CA 0.197 54.913 54.840 -0.207 0.000 0.815 79 L CB 1.552 43.488 42.059 -0.206 0.000 1.247 79 L HN 0.952 nan 8.230 nan 0.000 0.421 80 G N 1.006 109.700 108.800 -0.176 0.000 2.466 80 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 80 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 80 G C -1.591 173.242 174.900 -0.112 0.000 1.460 80 G CA -0.455 44.573 45.100 -0.119 0.000 0.791 80 G HN 0.358 nan 8.290 nan 0.000 0.505 81 T N -0.005 114.507 114.554 -0.070 0.000 2.841 81 T HA 0.606 4.956 4.350 0.000 0.000 0.283 81 T C -0.773 173.881 174.700 -0.076 0.000 1.000 81 T CA -0.341 61.724 62.100 -0.058 0.000 0.977 81 T CB 1.731 70.584 68.868 -0.024 0.000 0.979 81 T HN 0.655 nan 8.240 nan 0.000 0.446 82 V N 5.208 125.106 119.914 -0.025 0.000 2.398 82 V HA 0.460 4.580 4.120 0.000 0.000 0.282 82 V C -0.298 175.909 176.094 0.188 0.000 1.014 82 V CA -0.747 61.562 62.300 0.015 0.000 0.838 82 V CB 1.000 32.796 31.823 -0.044 0.000 1.018 82 V HN 0.791 nan 8.190 nan 0.000 0.432 83 I N 3.850 124.489 120.570 0.115 0.000 2.385 83 I HA 0.479 4.649 4.170 0.000 0.000 0.294 83 I C 0.700 176.891 176.117 0.123 0.000 0.988 83 I CA -0.589 60.770 61.300 0.098 0.000 1.265 83 I CB 1.349 39.350 38.000 0.001 0.000 1.388 83 I HN 0.565 nan 8.210 nan 0.000 0.480 84 R N 3.971 124.372 120.500 -0.165 0.000 2.489 84 R HA 0.353 4.693 4.340 0.000 0.000 0.287 84 R C 0.154 176.368 176.300 -0.142 0.000 1.053 84 R CA 0.109 55.950 56.100 -0.432 0.000 1.036 84 R CB 0.680 30.408 30.300 -0.954 0.000 0.966 84 R HN 0.879 nan 8.270 nan 0.000 0.432 85 G N 1.344 110.130 108.800 -0.023 0.000 2.971 85 G HA2 0.319 4.279 3.960 0.000 0.000 0.235 85 G HA3 0.319 4.279 3.960 0.000 0.000 0.235 85 G C 0.561 175.459 174.900 -0.003 0.000 1.351 85 G CA -0.317 44.790 45.100 0.011 0.000 1.039 85 G HN 0.681 nan 8.290 nan 0.000 0.563 86 G N -1.164 107.646 108.800 0.017 0.000 2.484 86 G HA2 0.258 4.218 3.960 0.000 0.000 0.218 86 G HA3 0.258 4.218 3.960 0.000 0.000 0.218 86 G C 0.966 175.884 174.900 0.030 0.000 1.130 86 G CA 1.687 46.794 45.100 0.011 0.000 0.784 86 G HN 0.959 nan 8.290 nan 0.000 0.543 87 T N -3.760 110.833 114.554 0.065 0.000 2.938 87 T HA 0.629 4.979 4.350 0.000 0.000 0.285 87 T C 1.045 175.823 174.700 0.131 0.000 1.028 87 T CA 0.062 62.220 62.100 0.096 0.000 1.005 87 T CB 1.955 70.892 68.868 0.115 0.000 1.157 87 T HN 0.191 nan 8.240 nan 0.000 0.550 88 A N -0.462 122.440 122.820 0.137 0.000 2.276 88 A HA 0.084 4.404 4.320 0.000 0.000 0.212 88 A C 1.807 179.465 177.584 0.124 0.000 1.230 88 A CA 0.278 52.373 52.037 0.097 0.000 0.844 88 A CB -1.454 17.570 19.000 0.039 0.000 0.860 88 A HN 1.047 nan 8.150 nan 0.000 0.486 89 H N -0.728 118.429 119.070 0.146 0.000 2.352 89 H HA -0.232 4.324 4.556 0.000 0.000 0.299 89 H C 1.755 177.151 175.328 0.114 0.000 1.097 89 H CA 2.170 58.320 56.048 0.169 0.000 1.311 89 H CB -0.263 29.578 29.762 0.131 0.000 1.377 89 H HN 0.609 nan 8.280 nan 0.000 0.504 90 F N 1.956 121.915 119.950 0.015 0.000 2.111 90 F HA -0.288 4.239 4.527 0.000 0.000 0.300 90 F C 2.433 178.142 175.800 -0.152 0.000 1.088 90 F CA 2.262 60.224 58.000 -0.063 0.000 1.243 90 F CB -0.330 38.652 39.000 -0.029 0.000 0.996 90 F HN 0.171 nan 8.300 nan 0.000 0.483 91 E N -0.564 119.487 120.200 -0.248 0.000 2.051 91 E HA -0.220 4.130 4.350 0.000 0.000 0.192 91 E C 1.951 178.244 176.600 -0.513 0.000 0.991 91 E CA 2.100 58.215 56.400 -0.476 0.000 0.799 91 E CB -0.496 28.836 29.700 -0.613 0.000 0.748 91 E HN 0.637 nan 8.360 nan 0.000 0.449 92 Y N -1.141 119.045 120.300 -0.191 0.000 2.365 92 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 92 Y C 2.105 177.901 175.900 -0.174 0.000 1.119 92 Y CA 0.371 58.375 58.100 -0.161 0.000 1.203 92 Y CB -0.501 37.868 38.460 -0.151 0.000 1.026 92 Y HN -0.080 nan 8.280 nan 0.000 0.549 93 V N 0.182 119.981 119.914 -0.192 0.000 2.216 93 V HA -0.324 3.796 4.120 0.000 0.000 0.243 93 V C 2.587 178.644 176.094 -0.061 0.000 1.044 93 V CA 2.035 64.262 62.300 -0.121 0.000 0.995 93 V CB -1.438 30.242 31.823 -0.239 0.000 0.633 93 V HN 0.401 nan 8.190 nan 0.000 0.446 94 A N 0.326 122.987 122.820 -0.265 0.000 1.986 94 A HA -0.136 4.184 4.320 0.000 0.000 0.220 94 A C 2.309 179.835 177.584 -0.096 0.000 1.171 94 A CA 2.178 54.079 52.037 -0.227 0.000 0.640 94 A CB -1.214 17.470 19.000 -0.527 0.000 0.811 94 A HN 0.590 nan 8.150 nan 0.000 0.451 95 G N -0.656 108.076 108.800 -0.113 0.000 2.454 95 G HA2 0.094 4.054 3.960 0.000 0.000 0.214 95 G HA3 0.094 4.054 3.960 0.000 0.000 0.214 95 G C 1.535 176.454 174.900 0.032 0.000 1.217 95 G CA 0.982 46.059 45.100 -0.038 0.000 0.799 95 G HN 0.753 nan 8.290 nan 0.000 0.538 96 G N 0.580 109.443 108.800 0.104 0.000 2.527 96 G HA2 0.145 4.105 3.960 0.000 0.000 0.219 96 G HA3 0.145 4.105 3.960 0.000 0.000 0.219 96 G C 1.670 176.595 174.900 0.043 0.000 1.117 96 G CA 1.519 46.694 45.100 0.126 0.000 0.759 96 G HN 0.684 nan 8.290 nan 0.000 0.556 97 A N 0.295 123.157 122.820 0.069 0.000 1.901 97 A HA 0.228 4.548 4.320 0.000 0.000 0.210 97 A C 2.542 180.216 177.584 0.151 0.000 1.208 97 A CA 1.597 53.677 52.037 0.071 0.000 0.644 97 A CB -0.713 18.339 19.000 0.087 0.000 0.863 97 A HN 0.378 nan 8.150 nan 0.000 0.454 98 S N 0.607 116.413 115.700 0.177 0.000 2.359 98 S HA -0.243 4.227 4.470 0.000 0.000 0.224 98 S C 1.751 176.327 174.600 -0.041 0.000 1.035 98 S CA 2.144 60.376 58.200 0.053 0.000 1.018 98 S CB -0.654 62.429 63.200 -0.195 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.307 118.988 118.700 -0.031 0.000 2.250 99 N HA 0.094 4.834 4.740 0.000 0.000 0.181 99 N C 2.035 177.531 175.510 -0.022 0.000 1.017 99 N CA 0.726 53.754 53.050 -0.037 0.000 0.866 99 N CB -0.575 37.897 38.487 -0.025 0.000 0.985 99 N HN 0.494 nan 8.380 nan 0.000 0.429 100 G N 1.737 110.526 108.800 -0.017 0.000 2.514 100 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 100 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 100 G C 1.427 176.317 174.900 -0.017 0.000 1.198 100 G CA 0.659 45.738 45.100 -0.035 0.000 0.780 100 G HN 0.123 nan 8.290 nan 0.000 0.565 101 L N 0.743 121.975 121.223 0.015 0.000 2.012 101 L HA -0.128 4.212 4.340 0.000 0.000 0.210 101 L C 3.470 180.354 176.870 0.023 0.000 1.073 101 L CA 1.227 56.089 54.840 0.037 0.000 0.748 101 L CB -0.504 41.628 42.059 0.123 0.000 0.891 101 L HN 0.330 nan 8.230 nan 0.000 0.431 102 A N -1.049 121.775 122.820 0.005 0.000 1.940 102 A HA -0.250 4.070 4.320 0.000 0.000 0.219 102 A C 2.535 180.108 177.584 -0.019 0.000 1.176 102 A CA 2.142 54.166 52.037 -0.022 0.000 0.631 102 A CB -0.706 18.255 19.000 -0.066 0.000 0.814 102 A HN 0.394 nan 8.150 nan 0.000 0.446 103 S N -0.675 115.014 115.700 -0.019 0.000 2.348 103 S HA -0.140 4.330 4.470 0.000 0.000 0.221 103 S C 1.942 176.535 174.600 -0.011 0.000 1.033 103 S CA 1.628 59.818 58.200 -0.017 0.000 1.010 103 S CB -0.602 62.587 63.200 -0.018 0.000 0.891 103 S HN 0.320 nan 8.310 nan 0.000 0.442 104 V N 2.440 122.348 119.914 -0.010 0.000 2.278 104 V HA -0.285 3.835 4.120 0.000 0.000 0.251 104 V C 2.844 178.937 176.094 -0.001 0.000 1.062 104 V CA 2.153 64.449 62.300 -0.007 0.000 1.038 104 V CB -1.451 30.367 31.823 -0.009 0.000 0.646 104 V HN 0.644 nan 8.190 nan 0.000 0.447 105 A N -0.873 121.947 122.820 0.001 0.000 1.908 105 A HA -0.341 3.979 4.320 0.000 0.000 0.218 105 A C 2.266 179.850 177.584 0.000 0.000 1.181 105 A CA 2.298 54.337 52.037 0.003 0.000 0.627 105 A CB -0.610 18.393 19.000 0.005 0.000 0.818 105 A HN 0.663 nan 8.150 nan 0.000 0.445 106 Q N -0.683 119.114 119.800 -0.004 0.000 2.124 106 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 106 Q C 1.022 177.020 176.000 -0.004 0.000 0.977 106 Q CA 1.873 57.672 55.803 -0.006 0.000 0.850 106 Q CB -0.111 28.621 28.738 -0.011 0.000 0.901 106 Q HN 0.627 nan 8.270 nan 0.000 0.429 107 D N -0.236 120.162 120.400 -0.003 0.000 2.162 107 D HA -0.086 4.554 4.640 0.000 0.000 0.205 107 D C 2.002 178.303 176.300 0.002 0.000 0.964 107 D CA 1.471 55.470 54.000 -0.002 0.000 0.847 107 D CB -0.217 40.582 40.800 -0.003 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.485 115.218 115.700 0.004 0.000 2.527 108 S HA 0.165 4.635 4.470 0.000 0.000 0.222 108 S C 1.923 176.528 174.600 0.009 0.000 0.985 108 S CA 0.962 59.167 58.200 0.009 0.000 0.921 108 S CB -0.047 63.162 63.200 0.014 0.000 0.772 108 S HN 0.316 nan 8.310 nan 0.000 0.529 109 G N 0.553 109.357 108.800 0.006 0.000 2.196 109 G HA2 -0.278 3.682 3.960 0.000 0.000 0.268 109 G HA3 -0.278 3.682 3.960 0.000 0.000 0.268 109 G C 0.151 175.057 174.900 0.010 0.000 0.975 109 G CA 0.422 45.526 45.100 0.006 0.000 0.648 109 G HN 0.801 nan 8.290 nan 0.000 0.538 110 V N 1.990 121.913 119.914 0.015 0.000 2.530 110 V HA 0.394 4.514 4.120 0.000 0.000 0.282 110 V C -1.466 174.638 176.094 0.016 0.000 1.048 110 V CA -1.401 60.912 62.300 0.021 0.000 0.997 110 V CB 1.290 33.132 31.823 0.032 0.000 0.987 110 V HN 0.104 nan 8.190 nan 0.000 0.477 111 P HA 0.182 nan 4.420 nan 0.000 0.267 111 P C -0.815 176.491 177.300 0.010 0.000 1.205 111 P CA 0.073 63.180 63.100 0.012 0.000 0.765 111 P CB 0.555 32.262 31.700 0.011 0.000 0.828 112 V N 3.140 123.062 119.914 0.014 0.000 2.409 112 V HA 0.587 4.707 4.120 0.000 0.000 0.291 112 V C 0.247 176.363 176.094 0.037 0.000 1.020 112 V CA -0.920 61.390 62.300 0.016 0.000 0.848 112 V CB 1.496 33.331 31.823 0.021 0.000 0.990 112 V HN 0.594 nan 8.190 nan 0.000 0.430 113 A N 4.508 127.342 122.820 0.023 0.000 2.276 113 A HA 0.634 4.954 4.320 0.000 0.000 0.300 113 A C -0.602 177.023 177.584 0.069 0.000 1.235 113 A CA -0.280 51.781 52.037 0.040 0.000 0.867 113 A CB 0.033 19.034 19.000 0.001 0.000 1.137 113 A HN 0.795 nan 8.150 nan 0.000 0.527 114 F N 3.822 123.750 119.950 -0.036 0.000 2.567 114 F HA 0.455 4.982 4.527 0.000 0.000 0.352 114 F C 1.086 176.866 175.800 -0.034 0.000 1.229 114 F CA -0.256 57.721 58.000 -0.037 0.000 1.228 114 F CB 0.249 39.229 39.000 -0.032 0.000 1.568 114 F HN 0.512 nan 8.300 nan 0.000 0.634 115 G N 4.958 113.580 108.800 -0.296 0.000 4.198 115 G HA2 0.435 4.395 3.960 0.000 0.000 0.282 115 G HA3 0.435 4.395 3.960 0.000 0.000 0.282 115 G C -1.075 173.572 174.900 -0.420 0.000 1.262 115 G CA -0.286 44.653 45.100 -0.269 0.000 1.473 115 G HN 0.338 nan 8.290 nan 0.000 0.624 116 V N 1.829 121.276 119.914 -0.777 0.000 2.357 116 V HA 0.362 4.482 4.120 0.000 0.000 0.284 116 V C 0.400 176.299 176.094 -0.325 0.000 1.018 116 V CA -0.966 60.953 62.300 -0.634 0.000 0.841 116 V CB 1.426 32.704 31.823 -0.908 0.000 0.991 116 V HN 0.298 nan 8.190 nan 0.000 0.437 117 L N 4.639 125.772 121.223 -0.150 0.000 2.416 117 L HA 0.406 4.746 4.340 0.000 0.000 0.272 117 L C 0.511 177.398 176.870 0.029 0.000 1.161 117 L CA 0.247 55.069 54.840 -0.031 0.000 0.845 117 L CB 0.969 43.022 42.059 -0.011 0.000 1.119 117 L HN 0.824 nan 8.230 nan 0.000 0.464 118 T N -1.480 113.139 114.554 0.109 0.000 3.209 118 T HA 0.352 4.702 4.350 0.000 0.000 0.366 118 T C -0.065 174.783 174.700 0.247 0.000 1.293 118 T CA -0.843 61.390 62.100 0.221 0.000 1.417 118 T CB 0.626 69.626 68.868 0.220 0.000 1.013 118 T HN 0.677 nan 8.240 nan 0.000 0.572 119 T N -0.827 113.835 114.554 0.181 0.000 2.922 119 T HA 0.575 4.925 4.350 0.000 0.000 0.281 119 T C 0.566 175.233 174.700 -0.055 0.000 1.005 119 T CA -0.840 61.296 62.100 0.060 0.000 0.982 119 T CB 1.855 70.742 68.868 0.032 0.000 1.158 119 T HN 0.136 nan 8.240 nan 0.000 0.566 120 E N 0.267 120.409 120.200 -0.098 0.000 2.364 120 E HA 0.173 4.523 4.350 0.000 0.000 0.196 120 E C 0.820 177.349 176.600 -0.119 0.000 0.990 120 E CA 0.355 56.651 56.400 -0.174 0.000 0.886 120 E CB 0.353 29.971 29.700 -0.137 0.000 0.866 120 E HN 0.769 nan 8.360 nan 0.000 0.493 121 S N -0.731 114.930 115.700 -0.066 0.000 2.618 121 S HA 0.382 4.852 4.470 0.000 0.000 0.277 121 S C 0.758 175.343 174.600 -0.025 0.000 1.138 121 S CA -0.708 57.464 58.200 -0.046 0.000 0.844 121 S CB 0.990 64.167 63.200 -0.038 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.169 121.725 120.570 -0.024 0.000 2.286 122 I HA -0.061 4.109 4.170 0.000 0.000 0.248 122 I C 2.665 178.783 176.117 0.003 0.000 1.115 122 I CA 1.761 63.052 61.300 -0.014 0.000 1.392 122 I CB -0.887 37.090 38.000 -0.038 0.000 1.065 122 I HN 0.955 nan 8.210 nan 0.000 0.418 123 E N 1.264 121.461 120.200 -0.005 0.000 2.065 123 E HA -0.311 4.039 4.350 0.000 0.000 0.201 123 E C 2.156 178.764 176.600 0.014 0.000 1.016 123 E CA 2.040 58.443 56.400 0.005 0.000 0.818 123 E CB -0.336 29.362 29.700 -0.004 0.000 0.749 123 E HN 0.576 nan 8.360 nan 0.000 0.453 124 Q N -0.437 119.367 119.800 0.007 0.000 2.084 124 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 124 Q C 2.289 178.303 176.000 0.022 0.000 0.978 124 Q CA 1.420 57.230 55.803 0.011 0.000 0.844 124 Q CB -0.283 28.458 28.738 0.004 0.000 0.898 124 Q HN 0.455 nan 8.270 nan 0.000 0.426 125 A N 1.351 124.187 122.820 0.027 0.000 1.883 125 A HA -0.195 4.125 4.320 0.000 0.000 0.217 125 A C 2.023 179.636 177.584 0.049 0.000 1.186 125 A CA 1.317 53.376 52.037 0.037 0.000 0.624 125 A CB -0.659 18.366 19.000 0.042 0.000 0.822 125 A HN 0.303 nan 8.150 nan 0.000 0.444 126 I N -0.025 120.583 120.570 0.063 0.000 2.335 126 I HA -0.240 3.930 4.170 0.000 0.000 0.251 126 I C 2.170 178.317 176.117 0.049 0.000 1.129 126 I CA 1.609 62.955 61.300 0.077 0.000 1.402 126 I CB -1.612 36.443 38.000 0.092 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.811 121.033 120.200 0.036 0.000 2.150 127 E HA -0.159 4.191 4.350 0.000 0.000 0.193 127 E C 1.997 178.610 176.600 0.021 0.000 0.985 127 E CA 0.844 57.259 56.400 0.025 0.000 0.814 127 E CB 0.011 29.723 29.700 0.020 0.000 0.752 127 E HN 0.484 nan 8.360 nan 0.000 0.466 128 R N -0.482 120.031 120.500 0.022 0.000 2.362 128 R HA 0.219 4.559 4.340 0.000 0.000 0.227 128 R C 0.893 177.199 176.300 0.010 0.000 0.905 128 R CA 0.248 56.358 56.100 0.016 0.000 1.067 128 R CB 0.799 31.109 30.300 0.017 0.000 1.078 128 R HN -0.069 nan 8.270 nan 0.000 0.516 129 A N 0.642 123.472 122.820 0.016 0.000 2.577 129 A HA 0.439 4.759 4.320 0.000 0.000 0.280 129 A C 0.747 178.332 177.584 0.002 0.000 1.331 129 A CA 0.231 52.273 52.037 0.009 0.000 0.935 129 A CB 0.040 19.053 19.000 0.023 0.000 1.082 129 A HN 0.299 nan 8.150 nan 0.000 0.525 130 G N -0.658 108.143 108.800 0.003 0.000 2.245 130 G HA2 0.007 3.967 3.960 0.000 0.000 0.130 130 G HA3 0.007 3.967 3.960 0.000 0.000 0.130 130 G C 0.206 175.109 174.900 0.005 0.000 1.040 130 G CA 0.539 45.639 45.100 -0.001 0.000 0.713 130 G HN 1.365 nan 8.290 nan 0.000 0.488 131 T N -3.244 111.315 114.554 0.010 0.000 2.442 131 T HA 0.510 4.861 4.350 0.000 0.000 0.196 131 T C 1.559 176.266 174.700 0.010 0.000 0.744 131 T CA 0.637 62.744 62.100 0.012 0.000 1.320 131 T CB 0.421 69.300 68.868 0.019 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.399 121.807 120.400 0.012 0.000 2.052 132 K HA -0.052 4.268 4.320 0.000 0.000 0.215 132 K C 1.810 178.415 176.600 0.009 0.000 1.053 132 K CA 1.812 58.105 56.287 0.010 0.000 0.934 132 K CB -0.610 31.896 32.500 0.011 0.000 0.717 132 K HN 0.601 nan 8.250 nan 0.000 0.450 133 A N 1.120 123.947 122.820 0.011 0.000 2.797 133 A HA 0.418 4.738 4.320 0.000 0.000 0.287 133 A C 0.692 178.281 177.584 0.009 0.000 1.369 133 A CA 0.333 52.376 52.037 0.010 0.000 0.968 133 A CB -0.722 18.286 19.000 0.013 0.000 1.069 133 A HN 0.439 nan 8.150 nan 0.000 0.571 134 G N 0.433 109.236 108.800 0.006 0.000 2.569 134 G HA2 -0.256 3.704 3.960 0.000 0.000 0.259 134 G HA3 -0.256 3.704 3.960 0.000 0.000 0.259 134 G C -0.204 174.697 174.900 0.001 0.000 1.263 134 G CA 0.064 45.166 45.100 0.003 0.000 0.928 134 G HN 0.843 nan 8.290 nan 0.000 0.572 135 N N 0.404 119.102 118.700 -0.003 0.000 2.617 135 N HA 0.266 5.006 4.740 0.000 0.000 0.263 135 N C 1.083 176.584 175.510 -0.015 0.000 1.074 135 N CA -0.485 52.559 53.050 -0.009 0.000 0.841 135 N CB 1.138 39.617 38.487 -0.013 0.000 1.221 135 N HN 0.556 nan 8.380 nan 0.000 0.529 136 K N 1.037 121.427 120.400 -0.016 0.000 2.360 136 K HA -0.085 4.235 4.320 0.000 0.000 0.201 136 K C 1.465 178.040 176.600 -0.041 0.000 1.046 136 K CA 1.065 57.339 56.287 -0.022 0.000 0.940 136 K CB 0.103 32.588 32.500 -0.026 0.000 0.748 136 K HN 0.608 nan 8.250 nan 0.000 0.465 137 G N 1.127 109.899 108.800 -0.047 0.000 2.484 137 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 137 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 137 G C 1.600 176.471 174.900 -0.048 0.000 1.219 137 G CA 0.996 46.060 45.100 -0.060 0.000 0.791 137 G HN 0.357 nan 8.290 nan 0.000 0.550 138 A N 0.460 123.259 122.820 -0.035 0.000 1.972 138 A HA -0.034 4.286 4.320 0.000 0.000 0.219 138 A C 2.165 179.736 177.584 -0.021 0.000 1.169 138 A CA 2.086 54.107 52.037 -0.027 0.000 0.635 138 A CB -0.430 18.559 19.000 -0.020 0.000 0.810 138 A HN 0.546 nan 8.150 nan 0.000 0.446 139 E N -0.065 120.125 120.200 -0.017 0.000 2.072 139 E HA -0.093 4.257 4.350 0.000 0.000 0.191 139 E C 2.114 178.709 176.600 -0.009 0.000 0.985 139 E CA 0.968 57.363 56.400 -0.009 0.000 0.801 139 E CB -0.256 29.443 29.700 -0.002 0.000 0.750 139 E HN 0.519 nan 8.360 nan 0.000 0.452 140 A N 1.281 124.090 122.820 -0.019 0.000 1.930 140 A HA -0.059 4.261 4.320 0.000 0.000 0.217 140 A C 2.404 179.973 177.584 -0.024 0.000 1.175 140 A CA 1.670 53.695 52.037 -0.020 0.000 0.627 140 A CB -0.737 18.235 19.000 -0.047 0.000 0.815 140 A HN 0.419 nan 8.150 nan 0.000 0.443 141 A N -0.589 122.211 122.820 -0.033 0.000 1.908 141 A HA -0.059 4.261 4.320 0.000 0.000 0.218 141 A C 2.047 179.620 177.584 -0.018 0.000 1.181 141 A CA 1.813 53.830 52.037 -0.032 0.000 0.627 141 A CB -0.540 18.439 19.000 -0.036 0.000 0.818 141 A HN 0.401 nan 8.150 nan 0.000 0.445 142 L N 0.278 121.494 121.223 -0.013 0.000 2.027 142 L HA -0.119 4.221 4.340 0.000 0.000 0.206 142 L C 3.013 179.882 176.870 -0.002 0.000 1.074 142 L CA 2.594 57.430 54.840 -0.007 0.000 0.745 142 L CB -1.293 40.763 42.059 -0.005 0.000 0.898 142 L HN 0.652 nan 8.230 nan 0.000 0.433 143 T N -3.438 111.117 114.554 0.001 0.000 2.881 143 T HA -0.150 4.200 4.350 0.000 0.000 0.270 143 T C 1.878 176.581 174.700 0.005 0.000 1.068 143 T CA 0.999 63.102 62.100 0.006 0.000 1.131 143 T CB -0.531 68.345 68.868 0.014 0.000 0.871 143 T HN 0.254 nan 8.240 nan 0.000 0.479 144 A N 2.141 124.961 122.820 -0.000 0.000 1.845 144 A HA 0.138 4.458 4.320 0.000 0.000 0.215 144 A C 2.437 180.022 177.584 0.001 0.000 1.195 144 A CA 1.463 53.500 52.037 -0.001 0.000 0.616 144 A CB -1.007 17.986 19.000 -0.012 0.000 0.832 144 A HN 0.513 nan 8.150 nan 0.000 0.443 145 L N -0.813 120.409 121.223 -0.000 0.000 1.971 145 L HA -0.283 4.057 4.340 0.000 0.000 0.215 145 L C 2.727 179.599 176.870 0.004 0.000 1.072 145 L CA 2.170 57.012 54.840 0.002 0.000 0.758 145 L CB -0.763 41.296 42.059 0.000 0.000 0.889 145 L HN 0.627 nan 8.230 nan 0.000 0.433 146 E N -0.244 119.957 120.200 0.003 0.000 2.114 146 E HA -0.297 4.053 4.350 0.000 0.000 0.199 146 E C 2.344 178.947 176.600 0.004 0.000 1.008 146 E CA 1.588 57.990 56.400 0.003 0.000 0.810 146 E CB 0.032 29.734 29.700 0.003 0.000 0.739 146 E HN 0.287 nan 8.360 nan 0.000 0.456 147 M N 0.318 119.921 119.600 0.005 0.000 2.108 147 M HA -0.160 4.320 4.480 0.000 0.000 0.261 147 M C 2.336 178.640 176.300 0.006 0.000 1.066 147 M CA 1.249 56.552 55.300 0.006 0.000 1.107 147 M CB -0.807 31.798 32.600 0.007 0.000 1.356 147 M HN 0.267 nan 8.290 nan 0.000 0.406 148 I N 0.610 121.185 120.570 0.008 0.000 2.113 148 I HA -0.393 3.777 4.170 0.000 0.000 0.242 148 I C 1.981 178.103 176.117 0.007 0.000 1.064 148 I CA 1.452 62.758 61.300 0.009 0.000 1.320 148 I CB -0.648 37.359 38.000 0.011 0.000 1.028 148 I HN 0.330 nan 8.210 nan 0.000 0.406 149 N N 0.388 119.092 118.700 0.006 0.000 2.142 149 N HA -0.118 4.622 4.740 0.000 0.000 0.186 149 N C 1.847 177.359 175.510 0.003 0.000 1.023 149 N CA 1.057 54.109 53.050 0.004 0.000 0.852 149 N CB -0.664 37.825 38.487 0.003 0.000 0.998 149 N HN 0.156 nan 8.380 nan 0.000 0.424 150 V N 1.449 121.365 119.914 0.003 0.000 2.332 150 V HA -0.194 3.926 4.120 0.000 0.000 0.248 150 V C 2.317 178.413 176.094 0.002 0.000 1.055 150 V CA 1.310 63.612 62.300 0.002 0.000 1.038 150 V CB -0.526 31.299 31.823 0.002 0.000 0.651 150 V HN 0.244 nan 8.190 nan 0.000 0.450 151 L N -0.376 120.849 121.223 0.003 0.000 2.007 151 L HA -0.175 4.165 4.340 0.000 0.000 0.205 151 L C 2.602 179.474 176.870 0.003 0.000 1.073 151 L CA 1.972 56.814 54.840 0.003 0.000 0.744 151 L CB -0.661 41.401 42.059 0.005 0.000 0.898 151 L HN 0.264 nan 8.230 nan 0.000 0.435 152 K N 0.709 121.111 120.400 0.003 0.000 2.189 152 K HA -0.224 4.096 4.320 0.000 0.000 0.207 152 K C 1.387 177.988 176.600 0.002 0.000 1.046 152 K CA 1.504 57.792 56.287 0.003 0.000 0.928 152 K CB -0.116 32.386 32.500 0.003 0.000 0.720 152 K HN 0.318 nan 8.250 nan 0.000 0.458 153 A N 1.236 124.057 122.820 0.002 0.000 2.324 153 A HA 0.245 4.565 4.320 0.000 0.000 0.240 153 A C 0.093 177.677 177.584 0.000 0.000 1.347 153 A CA -0.020 52.017 52.037 0.001 0.000 1.036 153 A CB -0.821 18.179 19.000 0.001 0.000 0.917 153 A HN 0.387 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494