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_O 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 5.080 123.780 118.700 -0.001 0.000 2.518 2 N HA 0.788 5.527 4.740 -0.002 0.000 0.283 2 N C -1.344 174.166 175.510 -0.001 0.000 1.119 2 N CA -0.674 52.375 53.050 -0.001 0.000 0.983 2 N CB 1.546 40.033 38.487 -0.001 0.000 1.139 2 N HN 0.638 nan 8.380 nan 0.000 0.465 3 I N 1.200 121.769 120.570 -0.001 0.000 2.730 3 I HA 0.361 4.530 4.170 -0.002 0.000 0.298 3 I C -0.637 175.480 176.117 -0.000 0.000 1.089 3 I CA -1.034 60.266 61.300 -0.001 0.000 1.041 3 I CB 2.141 40.140 38.000 -0.001 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.414 125.983 120.570 -0.000 0.000 2.382 4 I HA 0.342 4.511 4.170 -0.002 0.000 0.285 4 I C -0.581 175.536 176.117 0.000 0.000 1.007 4 I CA -0.668 60.632 61.300 -0.000 0.000 1.142 4 I CB 1.045 39.045 38.000 -0.000 0.000 1.289 4 I HN 0.366 nan 8.210 nan 0.000 0.453 5 K N 5.652 126.052 120.400 0.000 0.000 2.358 5 K HA 0.748 5.067 4.320 -0.002 0.000 0.260 5 K C -0.496 176.104 176.600 0.001 0.000 0.956 5 K CA -0.514 55.773 56.287 0.000 0.000 0.834 5 K CB 2.815 35.315 32.500 0.000 0.000 1.102 5 K HN 0.638 nan 8.250 nan 0.000 0.431 6 A N 2.842 125.662 122.820 0.001 0.000 2.256 6 A HA 0.354 4.673 4.320 -0.002 0.000 0.318 6 A C -0.330 177.255 177.584 0.001 0.000 1.103 6 A CA -0.669 51.369 52.037 0.001 0.000 0.860 6 A CB 0.645 19.646 19.000 0.002 0.000 1.182 6 A HN 0.864 nan 8.150 nan 0.000 0.501 7 N N -0.815 117.885 118.700 0.002 0.000 2.404 7 N HA 0.365 5.104 4.740 -0.002 0.000 0.297 7 N C 0.677 176.188 175.510 0.002 0.000 1.163 7 N CA -0.065 52.986 53.050 0.001 0.000 0.864 7 N CB 1.946 40.434 38.487 0.001 0.000 1.247 7 N HN 0.468 nan 8.380 nan 0.000 0.510 8 V N -0.639 119.275 119.914 0.001 0.000 3.235 8 V HA 0.346 4.465 4.120 -0.002 0.000 0.259 8 V C 0.924 177.019 176.094 0.001 0.000 1.133 8 V CA 0.227 62.528 62.300 0.001 0.000 1.128 8 V CB -0.781 31.042 31.823 -0.000 0.000 0.757 8 V HN 0.588 nan 8.190 nan 0.000 0.469 9 A N 0.700 123.520 122.820 0.001 0.000 2.450 9 A HA 0.772 5.091 4.320 -0.002 0.000 0.255 9 A C 0.403 177.988 177.584 0.003 0.000 1.096 9 A CA 0.485 52.523 52.037 0.002 0.000 0.778 9 A CB 0.014 19.015 19.000 0.002 0.000 1.031 9 A HN 1.729 nan 8.150 nan 0.000 0.494 10 A N 4.639 127.461 122.820 0.004 0.000 2.770 10 A HA 0.582 4.901 4.320 -0.002 0.000 0.295 10 A C -2.152 175.436 177.584 0.007 0.000 1.256 10 A CA -0.511 51.529 52.037 0.005 0.000 0.870 10 A CB 0.619 19.622 19.000 0.006 0.000 1.451 10 A HN 0.508 nan 8.150 nan 0.000 0.505 11 P HA -0.027 nan 4.420 nan 0.000 0.220 11 P C 0.241 177.546 177.300 0.008 0.000 1.152 11 P CA 1.082 64.186 63.100 0.007 0.000 0.812 11 P CB 0.269 31.972 31.700 0.005 0.000 0.792 12 D N 0.037 120.442 120.400 0.007 0.000 2.323 12 D HA 0.190 4.829 4.640 -0.002 0.000 0.239 12 D C 0.756 177.062 176.300 0.009 0.000 1.129 12 D CA 0.203 54.207 54.000 0.006 0.000 0.865 12 D CB -0.153 40.649 40.800 0.003 0.000 0.913 12 D HN 0.158 nan 8.370 nan 0.000 0.517 13 A N 0.271 123.100 122.820 0.015 0.000 2.293 13 A HA 0.731 5.050 4.320 -0.002 0.000 0.302 13 A C 0.586 178.192 177.584 0.037 0.000 1.119 13 A CA -0.535 51.516 52.037 0.024 0.000 0.823 13 A CB 0.622 19.636 19.000 0.025 0.000 1.097 13 A HN 0.202 nan 8.150 nan 0.000 0.491 14 R N 0.997 121.532 120.500 0.058 0.000 2.360 14 R HA 0.637 4.976 4.340 -0.002 0.000 0.318 14 R C -1.204 175.215 176.300 0.198 0.000 0.950 14 R CA -0.422 55.744 56.100 0.110 0.000 0.837 14 R CB 0.746 31.088 30.300 0.071 0.000 1.165 14 R HN 0.928 nan 8.270 nan 0.000 0.458 15 V N 1.198 121.209 119.914 0.160 0.000 2.628 15 V HA 0.875 4.994 4.120 -0.002 0.000 0.306 15 V C 0.144 176.205 176.094 -0.055 0.000 1.045 15 V CA -0.939 61.405 62.300 0.073 0.000 0.905 15 V CB 1.947 33.775 31.823 0.009 0.000 0.997 15 V HN 1.115 nan 8.190 nan 0.000 0.436 16 A N 5.337 127.995 122.820 -0.271 0.000 2.318 16 A HA 0.877 5.197 4.320 -0.002 0.000 0.324 16 A C -0.780 176.623 177.584 -0.301 0.000 1.170 16 A CA -0.510 51.224 52.037 -0.504 0.000 0.810 16 A CB 0.658 19.019 19.000 -1.065 0.000 1.198 16 A HN 0.753 nan 8.150 nan 0.000 0.484 17 I N 2.271 122.683 120.570 -0.264 0.000 2.377 17 I HA 0.376 4.545 4.170 -0.002 0.000 0.293 17 I C 0.144 176.097 176.117 -0.272 0.000 0.987 17 I CA -0.347 60.809 61.300 -0.238 0.000 1.185 17 I CB 2.279 40.142 38.000 -0.228 0.000 1.341 17 I HN 0.720 nan 8.210 nan 0.000 0.455 18 T N 4.929 119.335 114.554 -0.247 0.000 2.770 18 T HA 0.659 5.008 4.350 -0.002 0.000 0.283 18 T C -0.421 174.115 174.700 -0.273 0.000 0.988 18 T CA -0.581 61.376 62.100 -0.239 0.000 0.957 18 T CB 1.226 69.997 68.868 -0.163 0.000 0.930 18 T HN 0.292 nan 8.240 nan 0.000 0.443 19 I N 2.347 122.690 120.570 -0.378 0.000 2.530 19 I HA 0.588 4.757 4.170 -0.002 0.000 0.297 19 I C 0.327 176.351 176.117 -0.155 0.000 1.011 19 I CA -1.387 59.677 61.300 -0.395 0.000 1.107 19 I CB 1.994 39.483 38.000 -0.851 0.000 1.285 19 I HN 0.872 nan 8.210 nan 0.000 0.436 20 A N 5.994 128.801 122.820 -0.023 0.000 2.328 20 A HA 0.339 4.658 4.320 -0.002 0.000 0.284 20 A C 1.159 178.926 177.584 0.305 0.000 1.160 20 A CA -0.552 51.571 52.037 0.144 0.000 0.818 20 A CB 0.378 19.448 19.000 0.117 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.491 123.247 120.500 0.427 0.000 2.153 21 R HA 0.013 4.352 4.340 -0.002 0.000 0.218 21 R C 0.140 176.662 176.300 0.370 0.000 1.072 21 R CA 0.216 56.589 56.100 0.455 0.000 0.990 21 R CB -0.197 30.275 30.300 0.286 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.898 123.940 119.950 0.154 0.000 2.590 22 F HA 0.014 4.540 4.527 -0.001 0.000 0.389 22 F C 0.083 175.961 175.800 0.130 0.000 1.049 22 F CA 0.185 58.258 58.000 0.122 0.000 1.199 22 F CB -0.179 38.888 39.000 0.111 0.000 1.058 22 F HN 0.321 nan 8.300 nan 0.000 0.556 23 N N 2.513 121.552 118.700 0.565 0.000 2.952 23 N HA -0.265 4.474 4.740 -0.002 0.000 0.245 23 N C 1.395 177.060 175.510 0.259 0.000 1.029 23 N CA 1.180 54.380 53.050 0.251 0.000 0.870 23 N CB -1.330 37.157 38.487 -0.000 0.000 1.121 23 N HN 0.847 nan 8.380 nan 0.000 0.559 24 Q N -0.736 119.242 119.800 0.297 0.000 2.297 24 Q HA -0.135 4.204 4.340 -0.002 0.000 0.208 24 Q C 1.774 177.912 176.000 0.230 0.000 0.981 24 Q CA 1.443 57.412 55.803 0.276 0.000 0.876 24 Q CB -0.509 28.385 28.738 0.260 0.000 0.921 24 Q HN 0.470 nan 8.270 nan 0.000 0.446 25 F N 0.867 120.883 119.950 0.109 0.000 2.192 25 F HA -0.178 4.348 4.527 -0.002 0.000 0.301 25 F C 1.539 177.378 175.800 0.065 0.000 1.079 25 F CA 1.517 59.563 58.000 0.077 0.000 1.303 25 F CB 0.073 39.112 39.000 0.065 0.000 1.024 25 F HN 0.105 nan 8.300 nan 0.000 0.494 26 I N -0.582 120.158 120.570 0.282 0.000 2.729 26 I HA -0.178 3.991 4.170 -0.002 0.000 0.256 26 I C 1.890 178.047 176.117 0.067 0.000 1.115 26 I CA 0.411 61.809 61.300 0.163 0.000 1.446 26 I CB -0.467 37.635 38.000 0.171 0.000 1.176 26 I HN -0.049 nan 8.210 nan 0.000 0.446 27 N N 1.151 119.907 118.700 0.093 0.000 2.258 27 N HA -0.207 4.532 4.740 -0.002 0.000 0.187 27 N C 1.259 176.801 175.510 0.052 0.000 1.012 27 N CA 1.303 54.388 53.050 0.058 0.000 0.870 27 N CB -0.452 38.093 38.487 0.095 0.000 0.977 27 N HN 0.339 nan 8.380 nan 0.000 0.434 28 D N 0.003 120.453 120.400 0.083 0.000 2.097 28 D HA -0.093 4.546 4.640 -0.002 0.000 0.195 28 D C 1.893 178.196 176.300 0.004 0.000 0.989 28 D CA 0.874 54.921 54.000 0.078 0.000 0.827 28 D CB -0.357 40.462 40.800 0.031 0.000 0.966 28 D HN 0.106 nan 8.370 nan 0.000 0.456 29 S N -0.324 115.353 115.700 -0.038 0.000 2.383 29 S HA -0.107 4.362 4.470 -0.002 0.000 0.227 29 S C 1.930 176.511 174.600 -0.032 0.000 1.026 29 S CA 0.281 58.456 58.200 -0.043 0.000 0.981 29 S CB -0.248 62.919 63.200 -0.055 0.000 0.818 29 S HN 0.033 nan 8.310 nan 0.000 0.472 30 L N 1.402 122.607 121.223 -0.031 0.000 2.021 30 L HA -0.093 4.246 4.340 -0.002 0.000 0.215 30 L C 2.247 179.079 176.870 -0.064 0.000 1.074 30 L CA 1.586 56.397 54.840 -0.047 0.000 0.760 30 L CB -1.091 40.935 42.059 -0.056 0.000 0.889 30 L HN 0.380 nan 8.230 nan 0.000 0.433 31 L N -0.462 120.720 121.223 -0.068 0.000 1.948 31 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 31 L C 2.199 179.038 176.870 -0.051 0.000 1.074 31 L CA 1.930 56.719 54.840 -0.086 0.000 0.753 31 L CB -1.276 40.730 42.059 -0.088 0.000 0.888 31 L HN 0.311 nan 8.230 nan 0.000 0.432 32 D N -0.147 120.238 120.400 -0.026 0.000 2.191 32 D HA -0.243 4.396 4.640 -0.002 0.000 0.190 32 D C 2.045 178.331 176.300 -0.024 0.000 1.007 32 D CA 1.675 55.664 54.000 -0.018 0.000 0.865 32 D CB -0.825 39.966 40.800 -0.015 0.000 0.929 32 D HN 0.575 nan 8.370 nan 0.000 0.447 33 G N 0.629 109.412 108.800 -0.029 0.000 2.459 33 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 33 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 33 G C 1.755 176.636 174.900 -0.032 0.000 1.183 33 G CA 1.858 46.942 45.100 -0.028 0.000 0.776 33 G HN 0.463 nan 8.290 nan 0.000 0.552 34 A N 0.193 122.987 122.820 -0.045 0.000 1.865 34 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 34 A C 2.659 180.217 177.584 -0.043 0.000 1.191 34 A CA 2.468 54.475 52.037 -0.051 0.000 0.623 34 A CB -0.911 18.044 19.000 -0.075 0.000 0.826 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 V N 0.736 120.624 119.914 -0.043 0.000 2.252 35 V HA -0.343 3.776 4.120 -0.002 0.000 0.249 35 V C 2.330 178.412 176.094 -0.020 0.000 1.056 35 V CA 2.709 64.990 62.300 -0.031 0.000 1.022 35 V CB -1.240 30.569 31.823 -0.024 0.000 0.641 35 V HN 0.785 nan 8.190 nan 0.000 0.445 36 D N 0.428 120.818 120.400 -0.017 0.000 2.106 36 D HA -0.213 4.426 4.640 -0.002 0.000 0.191 36 D C 2.086 178.379 176.300 -0.012 0.000 0.997 36 D CA 1.858 55.851 54.000 -0.012 0.000 0.834 36 D CB -0.280 40.513 40.800 -0.011 0.000 0.956 36 D HN 0.392 nan 8.370 nan 0.000 0.448 37 A N 0.469 123.280 122.820 -0.015 0.000 1.870 37 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 37 A C 2.456 180.033 177.584 -0.012 0.000 1.224 37 A CA 2.072 54.101 52.037 -0.014 0.000 0.650 37 A CB -1.357 17.633 19.000 -0.018 0.000 0.836 37 A HN 0.430 nan 8.150 nan 0.000 0.454 38 L N -0.713 120.501 121.223 -0.015 0.000 1.976 38 L HA -0.302 4.037 4.340 -0.002 0.000 0.223 38 L C 3.137 180.004 176.870 -0.006 0.000 1.081 38 L CA 2.623 57.456 54.840 -0.012 0.000 0.784 38 L CB -1.265 40.784 42.059 -0.016 0.000 0.896 38 L HN 0.781 nan 8.230 nan 0.000 0.438 39 T N -1.976 112.575 114.554 -0.005 0.000 2.612 39 T HA -0.280 4.069 4.350 -0.002 0.000 0.259 39 T C 1.941 176.640 174.700 -0.001 0.000 1.065 39 T CA 1.297 63.397 62.100 -0.001 0.000 1.167 39 T CB -0.521 68.347 68.868 0.000 0.000 0.863 39 T HN 0.264 nan 8.240 nan 0.000 0.407 40 R N 0.398 120.897 120.500 -0.002 0.000 2.103 40 R HA -0.074 4.265 4.340 -0.002 0.000 0.242 40 R C 2.314 178.613 176.300 -0.002 0.000 1.142 40 R CA 1.784 57.883 56.100 -0.002 0.000 0.960 40 R CB -0.296 30.002 30.300 -0.003 0.000 0.858 40 R HN 0.458 nan 8.270 nan 0.000 0.439 41 I N -0.586 119.983 120.570 -0.003 0.000 2.512 41 I HA 0.050 4.219 4.170 -0.002 0.000 0.247 41 I C 2.259 178.375 176.117 -0.001 0.000 1.094 41 I CA 1.356 62.655 61.300 -0.002 0.000 1.427 41 I CB -1.242 36.756 38.000 -0.003 0.000 1.149 41 I HN 0.374 nan 8.210 nan 0.000 0.438 42 G N -0.412 108.387 108.800 -0.002 0.000 2.920 42 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.208 42 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.208 42 G C 0.828 175.729 174.900 0.002 0.000 1.159 42 G CA 0.116 45.215 45.100 -0.000 0.000 0.784 42 G HN 0.366 nan 8.290 nan 0.000 0.535 43 Q N -1.553 118.248 119.800 0.002 0.000 2.460 43 Q HA -0.168 4.171 4.340 -0.002 0.000 0.248 43 Q C 0.442 176.445 176.000 0.005 0.000 0.847 43 Q CA 0.416 56.221 55.803 0.003 0.000 1.214 43 Q CB -2.177 26.563 28.738 0.003 0.000 1.523 43 Q HN 0.278 nan 8.270 nan 0.000 0.602 44 V N 1.324 121.241 119.914 0.005 0.000 2.585 44 V HA 0.074 4.193 4.120 -0.002 0.000 0.296 44 V C 0.892 176.992 176.094 0.010 0.000 1.035 44 V CA -0.048 62.257 62.300 0.009 0.000 1.084 44 V CB 1.141 32.969 31.823 0.009 0.000 0.953 44 V HN 0.034 nan 8.190 nan 0.000 0.483 45 K N 4.588 124.995 120.400 0.012 0.000 2.322 45 K HA 0.078 4.397 4.320 -0.002 0.000 0.283 45 K C 0.975 177.585 176.600 0.016 0.000 1.042 45 K CA -0.156 56.139 56.287 0.012 0.000 0.958 45 K CB 0.765 33.272 32.500 0.012 0.000 0.984 45 K HN 0.846 nan 8.250 nan 0.000 0.473 46 D N 1.807 122.216 120.400 0.015 0.000 2.338 46 D HA -0.107 4.532 4.640 -0.002 0.000 0.239 46 D C 0.004 176.318 176.300 0.024 0.000 1.095 46 D CA 0.211 54.221 54.000 0.017 0.000 0.888 46 D CB 0.006 40.814 40.800 0.014 0.000 0.899 46 D HN 0.573 nan 8.370 nan 0.000 0.525 47 D N -1.115 119.300 120.400 0.026 0.000 2.398 47 D HA 0.002 4.641 4.640 -0.002 0.000 0.210 47 D C 1.048 177.374 176.300 0.043 0.000 1.094 47 D CA -0.340 53.679 54.000 0.032 0.000 0.839 47 D CB -0.015 40.799 40.800 0.025 0.000 0.963 47 D HN -0.125 nan 8.370 nan 0.000 0.506 48 N N 0.322 119.049 118.700 0.045 0.000 2.299 48 N HA 0.167 4.906 4.740 -0.002 0.000 0.187 48 N C -0.105 175.461 175.510 0.093 0.000 1.099 48 N CA 0.064 53.154 53.050 0.065 0.000 0.867 48 N CB 1.141 39.656 38.487 0.048 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.472 122.078 120.570 0.060 0.000 2.325 49 I HA 0.086 4.255 4.170 -0.002 0.000 0.291 49 I C 0.378 176.518 176.117 0.039 0.000 1.019 49 I CA -0.243 61.079 61.300 0.036 0.000 1.302 49 I CB 1.259 39.263 38.000 0.007 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.243 118.805 114.554 0.014 0.000 2.863 50 T HA 0.660 5.009 4.350 -0.002 0.000 0.285 50 T C -0.789 173.850 174.700 -0.101 0.000 1.009 50 T CA -0.645 61.454 62.100 -0.001 0.000 0.989 50 T CB 1.810 70.732 68.868 0.090 0.000 1.004 50 T HN 0.184 nan 8.240 nan 0.000 0.455 51 V N 4.086 123.957 119.914 -0.071 0.000 2.409 51 V HA 0.536 4.655 4.120 -0.002 0.000 0.291 51 V C -0.470 175.550 176.094 -0.123 0.000 1.020 51 V CA -0.709 61.504 62.300 -0.146 0.000 0.848 51 V CB 1.735 33.481 31.823 -0.128 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.442 124.235 119.914 -0.201 0.000 2.350 52 V HA 0.374 4.493 4.120 -0.002 0.000 0.285 52 V C -0.819 175.197 176.094 -0.129 0.000 1.014 52 V CA -0.786 61.458 62.300 -0.094 0.000 0.831 52 V CB 1.231 33.009 31.823 -0.076 0.000 1.000 52 V HN 0.890 nan 8.190 nan 0.000 0.433 53 W N 5.127 126.421 121.300 -0.011 0.000 2.388 53 W HA 0.541 5.200 4.660 -0.001 0.000 0.308 53 W C 0.275 176.800 176.519 0.010 0.000 1.263 53 W CA -0.471 56.875 57.345 0.002 0.000 1.286 53 W CB 1.082 30.548 29.460 0.009 0.000 1.294 53 W HN 0.528 nan 8.180 nan 0.000 0.493 54 V N 3.114 123.144 119.914 0.193 0.000 2.834 54 V HA 0.529 4.648 4.120 -0.002 0.000 0.313 54 V C -1.529 174.681 176.094 0.194 0.000 1.060 54 V CA -2.328 60.065 62.300 0.154 0.000 0.989 54 V CB 1.659 33.534 31.823 0.086 0.000 1.041 54 V HN 0.300 nan 8.190 nan 0.000 0.459 55 P HA 0.075 nan 4.420 nan 0.000 0.212 55 P C 0.743 178.179 177.300 0.226 0.000 1.180 55 P CA 1.555 64.756 63.100 0.169 0.000 0.906 55 P CB -0.004 31.768 31.700 0.119 0.000 0.782 56 G N -1.736 107.201 108.800 0.228 0.000 2.491 56 G HA2 0.440 4.399 3.960 -0.002 0.000 0.327 56 G HA3 0.440 4.399 3.960 -0.002 0.000 0.327 56 G C 0.965 175.994 174.900 0.214 0.000 1.189 56 G CA 0.133 45.408 45.100 0.291 0.000 0.956 56 G HN 0.201 nan 8.290 nan 0.000 0.491 57 A N -0.264 122.667 122.820 0.186 0.000 2.014 57 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 57 A C 1.872 179.528 177.584 0.119 0.000 1.163 57 A CA 1.259 53.354 52.037 0.096 0.000 0.652 57 A CB -0.598 18.423 19.000 0.034 0.000 0.808 57 A HN 0.756 nan 8.150 nan 0.000 0.449 58 Y N 1.469 121.796 120.300 0.044 0.000 2.384 58 Y HA -0.176 4.373 4.550 -0.002 0.000 0.289 58 Y C 1.912 177.833 175.900 0.036 0.000 1.152 58 Y CA 1.835 59.955 58.100 0.033 0.000 1.258 58 Y CB 0.150 38.641 38.460 0.052 0.000 0.979 58 Y HN 0.436 nan 8.280 nan 0.000 0.549 59 E N -0.231 120.004 120.200 0.059 0.000 2.318 59 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 59 E C 2.336 178.904 176.600 -0.053 0.000 0.998 59 E CA 0.429 56.820 56.400 -0.015 0.000 0.859 59 E CB -0.566 29.176 29.700 0.069 0.000 0.812 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.100 122.299 121.223 -0.039 0.000 2.085 60 L HA -0.227 4.112 4.340 -0.002 0.000 0.218 60 L C -0.467 176.364 176.870 -0.066 0.000 1.080 60 L CA 1.979 56.786 54.840 -0.054 0.000 0.776 60 L CB -1.909 40.115 42.059 -0.059 0.000 0.891 60 L HN 0.145 nan 8.230 nan 0.000 0.437 61 P HA -0.219 nan 4.420 nan 0.000 0.208 61 P C 1.999 179.258 177.300 -0.068 0.000 1.195 61 P CA 1.239 64.292 63.100 -0.078 0.000 0.927 61 P CB -0.032 31.597 31.700 -0.118 0.000 0.778 62 L N -0.997 120.177 121.223 -0.082 0.000 2.030 62 L HA -0.342 3.997 4.340 -0.002 0.000 0.222 62 L C 2.243 179.095 176.870 -0.030 0.000 1.082 62 L CA 2.468 57.277 54.840 -0.051 0.000 0.785 62 L CB -1.159 40.872 42.059 -0.048 0.000 0.895 62 L HN -0.017 nan 8.230 nan 0.000 0.439 63 A N -0.536 122.265 122.820 -0.031 0.000 1.865 63 A HA -0.293 4.026 4.320 -0.002 0.000 0.217 63 A C 2.309 179.871 177.584 -0.037 0.000 1.191 63 A CA 2.862 54.883 52.037 -0.026 0.000 0.623 63 A CB -1.150 17.832 19.000 -0.029 0.000 0.826 63 A HN 0.631 nan 8.150 nan 0.000 0.444 64 T N -2.108 112.416 114.554 -0.049 0.000 2.867 64 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 64 T C 1.725 176.411 174.700 -0.023 0.000 1.057 64 T CA 1.591 63.659 62.100 -0.053 0.000 1.136 64 T CB -0.326 68.507 68.868 -0.058 0.000 0.874 64 T HN 0.632 nan 8.240 nan 0.000 0.466 65 E N 1.426 121.615 120.200 -0.019 0.000 2.023 65 E HA -0.156 4.193 4.350 -0.002 0.000 0.196 65 E C 2.529 179.136 176.600 0.012 0.000 1.003 65 E CA 1.280 57.676 56.400 -0.005 0.000 0.809 65 E CB -0.645 29.048 29.700 -0.013 0.000 0.755 65 E HN 0.629 nan 8.360 nan 0.000 0.449 66 A N 1.385 124.212 122.820 0.012 0.000 1.884 66 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 66 A C 2.302 179.924 177.584 0.062 0.000 1.197 66 A CA 1.965 54.021 52.037 0.031 0.000 0.637 66 A CB -1.025 17.992 19.000 0.028 0.000 0.827 66 A HN 0.384 nan 8.150 nan 0.000 0.450 67 L N -1.250 120.011 121.223 0.064 0.000 2.083 67 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 67 L C 3.080 180.070 176.870 0.200 0.000 1.083 67 L CA 1.191 56.120 54.840 0.148 0.000 0.752 67 L CB -0.676 41.365 42.059 -0.030 0.000 0.899 67 L HN 0.491 nan 8.230 nan 0.000 0.433 68 A N -0.192 122.687 122.820 0.098 0.000 1.897 68 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 68 A C 2.306 179.929 177.584 0.065 0.000 1.181 68 A CA 1.012 53.100 52.037 0.086 0.000 0.620 68 A CB -0.215 18.811 19.000 0.043 0.000 0.821 68 A HN 0.187 nan 8.150 nan 0.000 0.443 69 K N 0.419 120.847 120.400 0.047 0.000 2.152 69 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 69 K C 2.264 178.883 176.600 0.031 0.000 1.048 69 K CA 1.370 57.676 56.287 0.031 0.000 0.933 69 K CB -0.666 31.848 32.500 0.023 0.000 0.721 69 K HN 0.522 nan 8.250 nan 0.000 0.447 70 S N 0.063 115.793 115.700 0.050 0.000 2.402 70 S HA -0.162 4.307 4.470 -0.002 0.000 0.233 70 S C 1.663 176.257 174.600 -0.009 0.000 1.030 70 S CA 2.126 60.344 58.200 0.031 0.000 1.003 70 S CB -0.403 62.841 63.200 0.074 0.000 0.813 70 S HN 0.556 nan 8.310 nan 0.000 0.477 71 G N -0.063 108.741 108.800 0.008 0.000 2.220 71 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.269 71 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.269 71 G C 1.017 175.862 174.900 -0.092 0.000 0.977 71 G CA 1.209 46.297 45.100 -0.021 0.000 0.634 71 G HN 1.155 nan 8.290 nan 0.000 0.539 72 K N -1.085 119.189 120.400 -0.210 0.000 2.362 72 K HA 0.375 4.694 4.320 -0.002 0.000 0.200 72 K C 0.762 176.990 176.600 -0.621 0.000 1.046 72 K CA 1.540 57.535 56.287 -0.486 0.000 0.952 72 K CB -0.311 31.763 32.500 -0.710 0.000 0.753 72 K HN 0.757 nan 8.250 nan 0.000 0.466 73 Y N -0.624 119.672 120.300 -0.007 0.000 2.485 73 Y HA 0.330 4.879 4.550 -0.002 0.000 0.345 73 Y C 0.621 176.516 175.900 -0.009 0.000 0.998 73 Y CA -1.545 56.550 58.100 -0.009 0.000 1.059 73 Y CB 2.214 40.666 38.460 -0.012 0.000 1.234 73 Y HN 0.019 nan 8.280 nan 0.000 0.461 74 D N 1.185 121.672 120.400 0.145 0.000 2.333 74 D HA 0.305 4.944 4.640 -0.002 0.000 0.208 74 D C 0.043 176.382 176.300 0.065 0.000 0.984 74 D CA 0.784 54.829 54.000 0.075 0.000 0.873 74 D CB 0.563 41.393 40.800 0.050 0.000 0.935 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.081 122.785 122.820 0.078 0.000 2.581 75 A HA 0.442 4.761 4.320 -0.002 0.000 0.294 75 A C -1.550 176.032 177.584 -0.002 0.000 1.035 75 A CA -0.619 51.438 52.037 0.033 0.000 0.684 75 A CB 1.159 20.169 19.000 0.017 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.417 76 V N 1.383 121.278 119.914 -0.031 0.000 2.448 76 V HA 0.538 4.657 4.120 -0.002 0.000 0.295 76 V C -0.239 175.809 176.094 -0.076 0.000 1.025 76 V CA -0.653 61.594 62.300 -0.088 0.000 0.859 76 V CB 1.603 33.370 31.823 -0.094 0.000 0.988 76 V HN 0.771 nan 8.190 nan 0.000 0.431 77 V N 4.102 123.954 119.914 -0.103 0.000 2.383 77 V HA 0.673 4.792 4.120 -0.002 0.000 0.275 77 V C 0.554 176.570 176.094 -0.131 0.000 1.036 77 V CA -0.364 61.877 62.300 -0.098 0.000 0.889 77 V CB 1.490 33.254 31.823 -0.099 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.530 129.276 122.820 -0.124 0.000 2.253 78 A HA 0.785 5.104 4.320 -0.002 0.000 0.316 78 A C -0.960 176.501 177.584 -0.206 0.000 1.327 78 A CA -0.385 51.558 52.037 -0.156 0.000 0.917 78 A CB 0.285 19.210 19.000 -0.125 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.332 123.430 121.223 -0.208 0.000 2.322 79 L HA 0.867 5.206 4.340 -0.002 0.000 0.281 79 L C 0.563 177.323 176.870 -0.184 0.000 1.014 79 L CA 0.139 54.855 54.840 -0.207 0.000 0.815 79 L CB 1.514 43.450 42.059 -0.206 0.000 1.247 79 L HN 0.945 nan 8.230 nan 0.000 0.421 80 G N 1.032 109.728 108.800 -0.173 0.000 2.547 80 G HA2 0.526 4.485 3.960 -0.002 0.000 0.291 80 G HA3 0.526 4.485 3.960 -0.002 0.000 0.291 80 G C -1.582 173.253 174.900 -0.109 0.000 1.471 80 G CA -0.441 44.589 45.100 -0.116 0.000 0.798 80 G HN 0.356 nan 8.290 nan 0.000 0.504 81 T N -0.091 114.423 114.554 -0.066 0.000 2.861 81 T HA 0.617 4.966 4.350 -0.002 0.000 0.287 81 T C -0.836 173.823 174.700 -0.068 0.000 1.003 81 T CA -0.346 61.722 62.100 -0.053 0.000 0.977 81 T CB 1.777 70.633 68.868 -0.021 0.000 0.996 81 T HN 0.659 nan 8.240 nan 0.000 0.448 82 V N 5.114 125.018 119.914 -0.016 0.000 2.398 82 V HA 0.457 4.576 4.120 -0.002 0.000 0.282 82 V C -0.351 175.858 176.094 0.192 0.000 1.014 82 V CA -0.728 61.588 62.300 0.026 0.000 0.838 82 V CB 1.048 32.857 31.823 -0.023 0.000 1.018 82 V HN 0.786 nan 8.190 nan 0.000 0.432 83 I N 3.887 124.524 120.570 0.112 0.000 2.385 83 I HA 0.474 4.643 4.170 -0.002 0.000 0.294 83 I C 0.724 176.902 176.117 0.102 0.000 0.988 83 I CA -0.570 60.783 61.300 0.088 0.000 1.265 83 I CB 1.316 39.314 38.000 -0.003 0.000 1.388 83 I HN 0.562 nan 8.210 nan 0.000 0.480 84 R N 4.034 124.421 120.500 -0.189 0.000 2.489 84 R HA 0.332 4.671 4.340 -0.002 0.000 0.287 84 R C 0.166 176.381 176.300 -0.142 0.000 1.053 84 R CA 0.136 55.972 56.100 -0.439 0.000 1.036 84 R CB 0.649 30.381 30.300 -0.947 0.000 0.966 84 R HN 0.876 nan 8.270 nan 0.000 0.432 85 G N 1.344 110.132 108.800 -0.021 0.000 2.971 85 G HA2 0.320 4.279 3.960 -0.002 0.000 0.235 85 G HA3 0.320 4.279 3.960 -0.002 0.000 0.235 85 G C 0.570 175.470 174.900 0.000 0.000 1.351 85 G CA -0.312 44.797 45.100 0.014 0.000 1.039 85 G HN 0.681 nan 8.290 nan 0.000 0.563 86 G N -1.175 107.637 108.800 0.020 0.000 2.484 86 G HA2 0.257 4.216 3.960 -0.002 0.000 0.218 86 G HA3 0.257 4.216 3.960 -0.002 0.000 0.218 86 G C 0.967 175.888 174.900 0.035 0.000 1.130 86 G CA 1.707 46.816 45.100 0.015 0.000 0.784 86 G HN 0.962 nan 8.290 nan 0.000 0.543 87 T N -3.827 110.770 114.554 0.070 0.000 2.938 87 T HA 0.632 4.981 4.350 -0.002 0.000 0.285 87 T C 1.005 175.790 174.700 0.140 0.000 1.028 87 T CA 0.064 62.225 62.100 0.102 0.000 1.005 87 T CB 1.952 70.893 68.868 0.121 0.000 1.157 87 T HN 0.195 nan 8.240 nan 0.000 0.550 88 A N -0.537 122.374 122.820 0.152 0.000 2.276 88 A HA 0.102 4.421 4.320 -0.002 0.000 0.212 88 A C 1.793 179.474 177.584 0.160 0.000 1.230 88 A CA 0.212 52.321 52.037 0.120 0.000 0.844 88 A CB -1.438 17.600 19.000 0.065 0.000 0.860 88 A HN 1.046 nan 8.150 nan 0.000 0.486 89 H N -0.723 118.448 119.070 0.169 0.000 2.387 89 H HA -0.232 4.323 4.556 -0.001 0.000 0.299 89 H C 1.729 177.137 175.328 0.135 0.000 1.099 89 H CA 2.170 58.332 56.048 0.189 0.000 1.315 89 H CB -0.225 29.622 29.762 0.140 0.000 1.380 89 H HN 0.624 nan 8.280 nan 0.000 0.513 90 F N 1.910 121.872 119.950 0.019 0.000 2.115 90 F HA -0.247 4.279 4.527 -0.002 0.000 0.300 90 F C 2.413 178.128 175.800 -0.141 0.000 1.092 90 F CA 2.091 60.056 58.000 -0.057 0.000 1.245 90 F CB -0.273 38.712 39.000 -0.025 0.000 0.995 90 F HN 0.148 nan 8.300 nan 0.000 0.481 91 E N -0.406 119.656 120.200 -0.231 0.000 2.058 91 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 91 E C 1.966 178.254 176.600 -0.520 0.000 0.997 91 E CA 2.156 58.271 56.400 -0.475 0.000 0.801 91 E CB -0.528 28.819 29.700 -0.588 0.000 0.746 91 E HN 0.626 nan 8.360 nan 0.000 0.450 92 Y N -1.031 119.156 120.300 -0.187 0.000 2.337 92 Y HA -0.037 4.512 4.550 -0.002 0.000 0.293 92 Y C 2.114 177.918 175.900 -0.162 0.000 1.123 92 Y CA 0.448 58.455 58.100 -0.154 0.000 1.201 92 Y CB -0.498 37.878 38.460 -0.140 0.000 1.011 92 Y HN -0.071 nan 8.280 nan 0.000 0.545 93 V N 0.093 119.899 119.914 -0.180 0.000 2.216 93 V HA -0.308 3.811 4.120 -0.002 0.000 0.243 93 V C 2.575 178.632 176.094 -0.063 0.000 1.044 93 V CA 1.973 64.211 62.300 -0.102 0.000 0.995 93 V CB -1.441 30.246 31.823 -0.226 0.000 0.633 93 V HN 0.396 nan 8.190 nan 0.000 0.446 94 A N 0.367 123.026 122.820 -0.268 0.000 1.978 94 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 94 A C 2.303 179.824 177.584 -0.106 0.000 1.170 94 A CA 2.096 53.997 52.037 -0.227 0.000 0.636 94 A CB -1.179 17.512 19.000 -0.516 0.000 0.810 94 A HN 0.581 nan 8.150 nan 0.000 0.448 95 G N -0.583 108.141 108.800 -0.127 0.000 2.454 95 G HA2 0.097 4.056 3.960 -0.002 0.000 0.214 95 G HA3 0.097 4.056 3.960 -0.002 0.000 0.214 95 G C 1.526 176.437 174.900 0.018 0.000 1.217 95 G CA 0.955 46.023 45.100 -0.052 0.000 0.799 95 G HN 0.743 nan 8.290 nan 0.000 0.538 96 G N 0.536 109.390 108.800 0.090 0.000 2.564 96 G HA2 0.153 4.112 3.960 -0.002 0.000 0.216 96 G HA3 0.153 4.112 3.960 -0.002 0.000 0.216 96 G C 1.616 176.525 174.900 0.015 0.000 1.124 96 G CA 1.510 46.673 45.100 0.104 0.000 0.764 96 G HN 0.690 nan 8.290 nan 0.000 0.550 97 A N 0.188 123.036 122.820 0.046 0.000 1.920 97 A HA 0.260 4.579 4.320 -0.002 0.000 0.209 97 A C 2.514 180.181 177.584 0.139 0.000 1.229 97 A CA 1.523 53.592 52.037 0.053 0.000 0.671 97 A CB -0.639 18.405 19.000 0.072 0.000 0.886 97 A HN 0.370 nan 8.150 nan 0.000 0.461 98 S N 0.698 116.492 115.700 0.157 0.000 2.359 98 S HA -0.236 4.233 4.470 -0.002 0.000 0.224 98 S C 1.749 176.316 174.600 -0.055 0.000 1.035 98 S CA 2.114 60.332 58.200 0.031 0.000 1.018 98 S CB -0.650 62.419 63.200 -0.218 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.438 119.112 118.700 -0.043 0.000 2.171 99 N HA 0.080 4.819 4.740 -0.002 0.000 0.184 99 N C 2.068 177.560 175.510 -0.029 0.000 1.021 99 N CA 0.782 53.805 53.050 -0.045 0.000 0.854 99 N CB -0.640 37.827 38.487 -0.032 0.000 0.994 99 N HN 0.496 nan 8.380 nan 0.000 0.426 100 G N 1.776 110.560 108.800 -0.026 0.000 2.514 100 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 100 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 100 G C 1.431 176.318 174.900 -0.022 0.000 1.198 100 G CA 0.720 45.795 45.100 -0.042 0.000 0.780 100 G HN 0.131 nan 8.290 nan 0.000 0.565 101 L N 0.673 121.901 121.223 0.009 0.000 2.012 101 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 101 L C 3.473 180.354 176.870 0.019 0.000 1.073 101 L CA 1.155 56.015 54.840 0.033 0.000 0.748 101 L CB -0.498 41.632 42.059 0.117 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -0.967 121.853 122.820 -0.001 0.000 1.902 102 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 102 A C 2.537 180.109 177.584 -0.021 0.000 1.181 102 A CA 2.133 54.154 52.037 -0.025 0.000 0.623 102 A CB -0.739 18.220 19.000 -0.068 0.000 0.818 102 A HN 0.387 nan 8.150 nan 0.000 0.443 103 S N -0.647 115.040 115.700 -0.021 0.000 2.351 103 S HA -0.151 4.318 4.470 -0.002 0.000 0.220 103 S C 1.944 176.536 174.600 -0.012 0.000 1.035 103 S CA 1.712 59.901 58.200 -0.018 0.000 1.031 103 S CB -0.621 62.567 63.200 -0.020 0.000 0.928 103 S HN 0.324 nan 8.310 nan 0.000 0.433 104 V N 2.432 122.339 119.914 -0.011 0.000 2.278 104 V HA -0.283 3.836 4.120 -0.002 0.000 0.251 104 V C 2.846 178.939 176.094 -0.002 0.000 1.062 104 V CA 2.145 64.441 62.300 -0.007 0.000 1.038 104 V CB -1.476 30.341 31.823 -0.009 0.000 0.646 104 V HN 0.648 nan 8.190 nan 0.000 0.447 105 A N -0.801 122.018 122.820 -0.000 0.000 1.883 105 A HA -0.354 3.965 4.320 -0.002 0.000 0.217 105 A C 2.271 179.855 177.584 -0.000 0.000 1.186 105 A CA 2.386 54.425 52.037 0.003 0.000 0.624 105 A CB -0.642 18.360 19.000 0.004 0.000 0.822 105 A HN 0.667 nan 8.150 nan 0.000 0.444 106 Q N -0.728 119.069 119.800 -0.005 0.000 2.124 106 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 106 Q C 1.054 177.052 176.000 -0.004 0.000 0.977 106 Q CA 1.903 57.702 55.803 -0.007 0.000 0.850 106 Q CB -0.129 28.602 28.738 -0.012 0.000 0.901 106 Q HN 0.630 nan 8.270 nan 0.000 0.429 107 D N -0.197 120.201 120.400 -0.004 0.000 2.162 107 D HA -0.088 4.551 4.640 -0.002 0.000 0.205 107 D C 2.002 178.303 176.300 0.001 0.000 0.964 107 D CA 1.513 55.512 54.000 -0.002 0.000 0.847 107 D CB -0.224 40.575 40.800 -0.003 0.000 0.988 107 D HN 0.347 nan 8.370 nan 0.000 0.480 108 S N -0.602 115.101 115.700 0.004 0.000 2.527 108 S HA 0.187 4.656 4.470 -0.002 0.000 0.222 108 S C 1.905 176.510 174.600 0.009 0.000 0.985 108 S CA 0.925 59.130 58.200 0.008 0.000 0.921 108 S CB 0.035 63.243 63.200 0.014 0.000 0.772 108 S HN 0.320 nan 8.310 nan 0.000 0.529 109 G N 0.543 109.347 108.800 0.006 0.000 2.189 109 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.267 109 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.267 109 G C 0.141 175.047 174.900 0.010 0.000 0.975 109 G CA 0.362 45.466 45.100 0.006 0.000 0.644 109 G HN 0.788 nan 8.290 nan 0.000 0.537 110 V N 2.097 122.020 119.914 0.015 0.000 2.530 110 V HA 0.391 4.510 4.120 -0.002 0.000 0.282 110 V C -1.464 174.640 176.094 0.015 0.000 1.048 110 V CA -1.337 60.975 62.300 0.021 0.000 0.997 110 V CB 1.278 33.120 31.823 0.032 0.000 0.987 110 V HN 0.109 nan 8.190 nan 0.000 0.477 111 P HA 0.187 nan 4.420 nan 0.000 0.267 111 P C -0.806 176.500 177.300 0.010 0.000 1.205 111 P CA 0.082 63.189 63.100 0.012 0.000 0.765 111 P CB 0.569 32.276 31.700 0.011 0.000 0.828 112 V N 3.131 123.053 119.914 0.013 0.000 2.448 112 V HA 0.611 4.730 4.120 -0.002 0.000 0.295 112 V C 0.235 176.350 176.094 0.036 0.000 1.025 112 V CA -0.908 61.401 62.300 0.015 0.000 0.859 112 V CB 1.572 33.407 31.823 0.020 0.000 0.988 112 V HN 0.590 nan 8.190 nan 0.000 0.431 113 A N 4.395 127.229 122.820 0.023 0.000 2.274 113 A HA 0.668 4.987 4.320 -0.002 0.000 0.309 113 A C -0.706 176.918 177.584 0.067 0.000 1.226 113 A CA -0.297 51.763 52.037 0.039 0.000 0.853 113 A CB 0.132 19.132 19.000 -0.001 0.000 1.146 113 A HN 0.784 nan 8.150 nan 0.000 0.518 114 F N 3.740 123.668 119.950 -0.037 0.000 2.515 114 F HA 0.479 5.006 4.527 0.000 0.000 0.353 114 F C 1.039 176.818 175.800 -0.035 0.000 1.213 114 F CA -0.327 57.651 58.000 -0.038 0.000 1.194 114 F CB 0.372 39.352 39.000 -0.033 0.000 1.488 114 F HN 0.510 nan 8.300 nan 0.000 0.619 115 G N 5.175 113.790 108.800 -0.309 0.000 4.464 115 G HA2 0.446 4.405 3.960 -0.002 0.000 0.297 115 G HA3 0.446 4.405 3.960 -0.002 0.000 0.297 115 G C -1.151 173.497 174.900 -0.420 0.000 1.342 115 G CA -0.290 44.645 45.100 -0.276 0.000 1.335 115 G HN 0.348 nan 8.290 nan 0.000 0.609 116 V N 1.631 121.081 119.914 -0.772 0.000 2.357 116 V HA 0.379 4.498 4.120 -0.002 0.000 0.284 116 V C 0.360 176.260 176.094 -0.323 0.000 1.018 116 V CA -0.970 60.959 62.300 -0.618 0.000 0.841 116 V CB 1.557 32.857 31.823 -0.872 0.000 0.991 116 V HN 0.283 nan 8.190 nan 0.000 0.437 117 L N 4.671 125.806 121.223 -0.146 0.000 2.416 117 L HA 0.425 4.764 4.340 -0.002 0.000 0.272 117 L C 0.484 177.373 176.870 0.031 0.000 1.161 117 L CA 0.195 55.018 54.840 -0.029 0.000 0.845 117 L CB 1.167 43.220 42.059 -0.011 0.000 1.119 117 L HN 0.839 nan 8.230 nan 0.000 0.464 118 T N -1.469 113.151 114.554 0.111 0.000 3.226 118 T HA 0.349 4.698 4.350 -0.002 0.000 0.378 118 T C -0.055 174.791 174.700 0.244 0.000 1.380 118 T CA -0.838 61.397 62.100 0.225 0.000 1.396 118 T CB 0.609 69.613 68.868 0.226 0.000 1.044 118 T HN 0.660 nan 8.240 nan 0.000 0.586 119 T N -0.789 113.870 114.554 0.175 0.000 2.937 119 T HA 0.567 4.916 4.350 -0.002 0.000 0.283 119 T C 0.602 175.260 174.700 -0.070 0.000 1.012 119 T CA -0.861 61.270 62.100 0.052 0.000 0.997 119 T CB 1.876 70.761 68.868 0.027 0.000 1.136 119 T HN 0.145 nan 8.240 nan 0.000 0.551 120 E N 0.360 120.496 120.200 -0.107 0.000 2.307 120 E HA 0.161 4.510 4.350 -0.002 0.000 0.195 120 E C 0.860 177.388 176.600 -0.121 0.000 0.975 120 E CA 0.394 56.688 56.400 -0.178 0.000 0.878 120 E CB 0.281 29.898 29.700 -0.139 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.659 115.000 115.700 -0.069 0.000 2.627 121 S HA 0.382 4.851 4.470 -0.002 0.000 0.283 121 S C 0.752 175.336 174.600 -0.027 0.000 1.127 121 S CA -0.712 57.459 58.200 -0.048 0.000 0.863 121 S CB 1.055 64.231 63.200 -0.039 0.000 1.121 121 S HN -0.147 nan 8.310 nan 0.000 0.479 122 I N 1.143 121.698 120.570 -0.025 0.000 2.286 122 I HA -0.065 4.104 4.170 -0.002 0.000 0.248 122 I C 2.636 178.753 176.117 0.001 0.000 1.115 122 I CA 1.717 63.008 61.300 -0.015 0.000 1.392 122 I CB -0.875 37.102 38.000 -0.039 0.000 1.065 122 I HN 0.950 nan 8.210 nan 0.000 0.418 123 E N 1.188 121.384 120.200 -0.006 0.000 2.070 123 E HA -0.292 4.057 4.350 -0.002 0.000 0.197 123 E C 2.153 178.760 176.600 0.011 0.000 1.004 123 E CA 1.890 58.292 56.400 0.003 0.000 0.805 123 E CB -0.280 29.418 29.700 -0.005 0.000 0.744 123 E HN 0.578 nan 8.360 nan 0.000 0.451 124 Q N -0.438 119.365 119.800 0.005 0.000 2.079 124 Q HA -0.076 4.263 4.340 -0.002 0.000 0.200 124 Q C 2.277 178.289 176.000 0.020 0.000 0.974 124 Q CA 1.317 57.126 55.803 0.009 0.000 0.840 124 Q CB -0.245 28.494 28.738 0.002 0.000 0.898 124 Q HN 0.443 nan 8.270 nan 0.000 0.430 125 A N 1.373 124.208 122.820 0.024 0.000 1.883 125 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 125 A C 2.016 179.628 177.584 0.047 0.000 1.186 125 A CA 1.323 53.382 52.037 0.036 0.000 0.624 125 A CB -0.678 18.346 19.000 0.041 0.000 0.822 125 A HN 0.306 nan 8.150 nan 0.000 0.444 126 I N -0.047 120.559 120.570 0.060 0.000 2.335 126 I HA -0.241 3.928 4.170 -0.002 0.000 0.251 126 I C 2.158 178.303 176.117 0.047 0.000 1.129 126 I CA 1.629 62.973 61.300 0.075 0.000 1.402 126 I CB -1.603 36.450 38.000 0.088 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.782 121.002 120.200 0.034 0.000 2.204 127 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 127 E C 1.956 178.569 176.600 0.020 0.000 0.989 127 E CA 0.785 57.200 56.400 0.024 0.000 0.824 127 E CB 0.011 29.723 29.700 0.019 0.000 0.756 127 E HN 0.482 nan 8.360 nan 0.000 0.477 128 R N -0.478 120.035 120.500 0.021 0.000 2.362 128 R HA 0.226 4.565 4.340 -0.002 0.000 0.227 128 R C 0.836 177.141 176.300 0.009 0.000 0.905 128 R CA 0.223 56.332 56.100 0.015 0.000 1.067 128 R CB 0.843 31.153 30.300 0.016 0.000 1.078 128 R HN -0.072 nan 8.270 nan 0.000 0.516 129 A N 0.603 123.432 122.820 0.015 0.000 2.684 129 A HA 0.449 4.768 4.320 -0.002 0.000 0.288 129 A C 0.746 178.332 177.584 0.002 0.000 1.337 129 A CA 0.200 52.242 52.037 0.008 0.000 0.946 129 A CB 0.064 19.078 19.000 0.023 0.000 1.093 129 A HN 0.294 nan 8.150 nan 0.000 0.543 130 G N -0.637 108.164 108.800 0.003 0.000 2.245 130 G HA2 0.001 3.960 3.960 -0.002 0.000 0.130 130 G HA3 0.001 3.960 3.960 -0.002 0.000 0.130 130 G C 0.216 175.119 174.900 0.005 0.000 1.040 130 G CA 0.548 45.648 45.100 -0.001 0.000 0.713 130 G HN 1.380 nan 8.290 nan 0.000 0.488 131 T N -3.257 111.303 114.554 0.010 0.000 2.442 131 T HA 0.518 4.867 4.350 -0.002 0.000 0.196 131 T C 1.556 176.262 174.700 0.010 0.000 0.744 131 T CA 0.626 62.733 62.100 0.012 0.000 1.320 131 T CB 0.420 69.299 68.868 0.019 0.000 1.899 131 T HN 0.063 nan 8.240 nan 0.000 0.464 132 K N 1.373 121.780 120.400 0.012 0.000 2.077 132 K HA -0.070 4.249 4.320 -0.002 0.000 0.213 132 K C 1.862 178.467 176.600 0.009 0.000 1.051 132 K CA 1.833 58.125 56.287 0.010 0.000 0.929 132 K CB -0.626 31.881 32.500 0.010 0.000 0.715 132 K HN 0.603 nan 8.250 nan 0.000 0.451 133 A N 1.055 123.881 122.820 0.010 0.000 2.640 133 A HA 0.412 4.731 4.320 -0.002 0.000 0.282 133 A C 0.723 178.312 177.584 0.008 0.000 1.357 133 A CA 0.364 52.407 52.037 0.010 0.000 0.946 133 A CB -0.689 18.319 19.000 0.012 0.000 1.065 133 A HN 0.445 nan 8.150 nan 0.000 0.541 134 G N 0.344 109.147 108.800 0.006 0.000 2.562 134 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.250 134 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.250 134 G C -0.253 174.647 174.900 0.001 0.000 1.269 134 G CA 0.029 45.131 45.100 0.003 0.000 0.919 134 G HN 0.802 nan 8.290 nan 0.000 0.574 135 N N 0.442 119.139 118.700 -0.004 0.000 2.576 135 N HA 0.279 5.018 4.740 -0.002 0.000 0.269 135 N C 1.090 176.591 175.510 -0.015 0.000 1.058 135 N CA -0.506 52.538 53.050 -0.010 0.000 0.860 135 N CB 1.240 39.719 38.487 -0.013 0.000 1.249 135 N HN 0.558 nan 8.380 nan 0.000 0.525 136 K N 1.192 121.582 120.400 -0.017 0.000 2.281 136 K HA -0.084 4.235 4.320 -0.002 0.000 0.203 136 K C 1.486 178.062 176.600 -0.042 0.000 1.046 136 K CA 1.100 57.373 56.287 -0.023 0.000 0.938 136 K CB 0.088 32.572 32.500 -0.027 0.000 0.737 136 K HN 0.617 nan 8.250 nan 0.000 0.458 137 G N 1.153 109.924 108.800 -0.048 0.000 2.484 137 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.215 137 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.215 137 G C 1.615 176.485 174.900 -0.049 0.000 1.219 137 G CA 1.046 46.109 45.100 -0.061 0.000 0.791 137 G HN 0.360 nan 8.290 nan 0.000 0.550 138 A N 0.526 123.325 122.820 -0.035 0.000 1.940 138 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 138 A C 2.175 179.746 177.584 -0.021 0.000 1.176 138 A CA 2.130 54.151 52.037 -0.027 0.000 0.631 138 A CB -0.466 18.522 19.000 -0.020 0.000 0.814 138 A HN 0.545 nan 8.150 nan 0.000 0.446 139 E N -0.094 120.095 120.200 -0.018 0.000 2.047 139 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 139 E C 2.123 178.718 176.600 -0.009 0.000 0.987 139 E CA 1.019 57.413 56.400 -0.009 0.000 0.799 139 E CB -0.273 29.425 29.700 -0.003 0.000 0.752 139 E HN 0.519 nan 8.360 nan 0.000 0.449 140 A N 1.224 124.032 122.820 -0.019 0.000 1.933 140 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 140 A C 2.387 179.957 177.584 -0.024 0.000 1.175 140 A CA 1.717 53.742 52.037 -0.020 0.000 0.628 140 A CB -0.726 18.246 19.000 -0.047 0.000 0.814 140 A HN 0.428 nan 8.150 nan 0.000 0.444 141 A N -0.552 122.248 122.820 -0.033 0.000 1.877 141 A HA -0.036 4.283 4.320 -0.002 0.000 0.216 141 A C 2.022 179.594 177.584 -0.018 0.000 1.186 141 A CA 1.761 53.779 52.037 -0.032 0.000 0.620 141 A CB -0.546 18.432 19.000 -0.036 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.443 142 L N 0.413 121.628 121.223 -0.013 0.000 2.017 142 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 142 L C 2.997 179.865 176.870 -0.003 0.000 1.073 142 L CA 2.582 57.418 54.840 -0.007 0.000 0.745 142 L CB -1.368 40.688 42.059 -0.005 0.000 0.894 142 L HN 0.662 nan 8.230 nan 0.000 0.432 143 T N -3.587 110.967 114.554 0.000 0.000 2.881 143 T HA -0.119 4.230 4.350 -0.002 0.000 0.270 143 T C 1.887 176.590 174.700 0.005 0.000 1.068 143 T CA 0.953 63.056 62.100 0.005 0.000 1.131 143 T CB -0.476 68.400 68.868 0.013 0.000 0.871 143 T HN 0.244 nan 8.240 nan 0.000 0.479 144 A N 2.170 124.990 122.820 -0.000 0.000 1.841 144 A HA 0.152 4.471 4.320 -0.002 0.000 0.214 144 A C 2.424 180.008 177.584 0.001 0.000 1.195 144 A CA 1.408 53.444 52.037 -0.002 0.000 0.611 144 A CB -1.009 17.984 19.000 -0.012 0.000 0.835 144 A HN 0.507 nan 8.150 nan 0.000 0.443 145 L N -0.769 120.453 121.223 -0.001 0.000 1.971 145 L HA -0.294 4.045 4.340 -0.002 0.000 0.215 145 L C 2.728 179.600 176.870 0.003 0.000 1.072 145 L CA 2.210 57.051 54.840 0.002 0.000 0.758 145 L CB -0.782 41.278 42.059 0.000 0.000 0.889 145 L HN 0.619 nan 8.230 nan 0.000 0.433 146 E N -0.274 119.928 120.200 0.002 0.000 2.114 146 E HA -0.293 4.056 4.350 -0.002 0.000 0.199 146 E C 2.346 178.948 176.600 0.004 0.000 1.008 146 E CA 1.561 57.963 56.400 0.003 0.000 0.810 146 E CB 0.036 29.738 29.700 0.003 0.000 0.739 146 E HN 0.294 nan 8.360 nan 0.000 0.456 147 M N 0.300 119.903 119.600 0.005 0.000 2.108 147 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 147 M C 2.327 178.631 176.300 0.006 0.000 1.066 147 M CA 1.240 56.543 55.300 0.006 0.000 1.107 147 M CB -0.808 31.796 32.600 0.007 0.000 1.356 147 M HN 0.258 nan 8.290 nan 0.000 0.406 148 I N 0.613 121.187 120.570 0.007 0.000 2.118 148 I HA -0.390 3.779 4.170 -0.002 0.000 0.241 148 I C 1.991 178.112 176.117 0.007 0.000 1.070 148 I CA 1.435 62.741 61.300 0.009 0.000 1.327 148 I CB -0.648 37.359 38.000 0.011 0.000 1.034 148 I HN 0.328 nan 8.210 nan 0.000 0.405 149 N N 0.409 119.112 118.700 0.005 0.000 2.142 149 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 149 N C 1.866 177.378 175.510 0.003 0.000 1.023 149 N CA 1.082 54.135 53.050 0.004 0.000 0.852 149 N CB -0.704 37.785 38.487 0.003 0.000 0.998 149 N HN 0.150 nan 8.380 nan 0.000 0.424 150 V N 1.569 121.484 119.914 0.003 0.000 2.324 150 V HA -0.211 3.908 4.120 -0.002 0.000 0.250 150 V C 2.330 178.425 176.094 0.002 0.000 1.060 150 V CA 1.360 63.661 62.300 0.002 0.000 1.042 150 V CB -0.576 31.248 31.823 0.002 0.000 0.650 150 V HN 0.244 nan 8.190 nan 0.000 0.450 151 L N -0.356 120.868 121.223 0.003 0.000 1.988 151 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 151 L C 2.606 179.477 176.870 0.003 0.000 1.071 151 L CA 2.070 56.911 54.840 0.003 0.000 0.744 151 L CB -0.693 41.369 42.059 0.004 0.000 0.893 151 L HN 0.276 nan 8.230 nan 0.000 0.433 152 K N 0.755 121.157 120.400 0.003 0.000 2.189 152 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 152 K C 1.391 177.992 176.600 0.001 0.000 1.046 152 K CA 1.553 57.841 56.287 0.003 0.000 0.928 152 K CB -0.134 32.368 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 0.001 0.000 2.324 153 A HA 0.252 4.571 4.320 -0.002 0.000 0.240 153 A C 0.062 177.646 177.584 0.000 0.000 1.347 153 A CA -0.025 52.012 52.037 0.001 0.000 1.036 153 A CB -0.854 18.147 19.000 0.001 0.000 0.917 153 A HN 0.395 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 4.169 4.170 -0.002 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