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_R 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 5.022 123.722 118.700 -0.001 0.000 2.524 2 N HA 0.803 5.543 4.740 -0.000 0.000 0.283 2 N C -1.299 174.211 175.510 -0.001 0.000 1.142 2 N CA -0.682 52.368 53.050 -0.001 0.000 0.984 2 N CB 1.571 40.057 38.487 -0.001 0.000 1.155 2 N HN 0.631 nan 8.380 nan 0.000 0.467 3 I N 0.971 121.540 120.570 -0.001 0.000 2.730 3 I HA 0.358 4.528 4.170 -0.000 0.000 0.298 3 I C -0.693 175.423 176.117 -0.000 0.000 1.089 3 I CA -1.007 60.293 61.300 -0.000 0.000 1.041 3 I CB 2.185 40.185 38.000 -0.000 0.000 1.235 3 I HN 0.512 nan 8.210 nan 0.000 0.423 4 I N 5.304 125.874 120.570 -0.000 0.000 2.382 4 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 4 I C -0.595 175.522 176.117 0.000 0.000 1.007 4 I CA -0.675 60.625 61.300 -0.000 0.000 1.142 4 I CB 1.076 39.076 38.000 -0.000 0.000 1.289 4 I HN 0.372 nan 8.210 nan 0.000 0.453 5 K N 5.583 125.983 120.400 0.000 0.000 2.323 5 K HA 0.762 5.082 4.320 -0.000 0.000 0.259 5 K C -0.493 176.108 176.600 0.001 0.000 0.947 5 K CA -0.526 55.761 56.287 0.001 0.000 0.819 5 K CB 2.846 35.346 32.500 0.001 0.000 1.109 5 K HN 0.637 nan 8.250 nan 0.000 0.429 6 A N 2.761 125.582 122.820 0.001 0.000 2.256 6 A HA 0.363 4.683 4.320 -0.000 0.000 0.318 6 A C -0.377 177.208 177.584 0.002 0.000 1.103 6 A CA -0.687 51.351 52.037 0.002 0.000 0.860 6 A CB 0.673 19.674 19.000 0.002 0.000 1.182 6 A HN 0.869 nan 8.150 nan 0.000 0.501 7 N N -0.781 117.921 118.700 0.002 0.000 2.404 7 N HA 0.357 5.097 4.740 -0.000 0.000 0.297 7 N C 0.659 176.170 175.510 0.002 0.000 1.163 7 N CA -0.061 52.990 53.050 0.002 0.000 0.864 7 N CB 1.979 40.467 38.487 0.001 0.000 1.247 7 N HN 0.485 nan 8.380 nan 0.000 0.510 8 V N -0.551 119.364 119.914 0.001 0.000 3.235 8 V HA 0.337 4.457 4.120 -0.000 0.000 0.259 8 V C 0.914 177.009 176.094 0.001 0.000 1.133 8 V CA 0.273 62.573 62.300 0.001 0.000 1.128 8 V CB -0.809 31.014 31.823 0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.703 123.524 122.820 0.002 0.000 2.409 9 A HA 0.777 5.097 4.320 -0.000 0.000 0.267 9 A C 0.404 177.990 177.584 0.003 0.000 1.127 9 A CA 0.478 52.517 52.037 0.002 0.000 0.795 9 A CB -0.015 18.986 19.000 0.002 0.000 1.061 9 A HN 1.718 nan 8.150 nan 0.000 0.502 10 A N 4.777 127.600 122.820 0.004 0.000 2.913 10 A HA 0.583 4.903 4.320 -0.000 0.000 0.284 10 A C -2.133 175.456 177.584 0.007 0.000 1.273 10 A CA -0.516 51.524 52.037 0.005 0.000 0.899 10 A CB 0.620 19.624 19.000 0.007 0.000 1.444 10 A HN 0.509 nan 8.150 nan 0.000 0.586 11 P HA -0.033 nan 4.420 nan 0.000 0.218 11 P C 0.273 177.578 177.300 0.008 0.000 1.152 11 P CA 1.085 64.189 63.100 0.007 0.000 0.826 11 P CB 0.263 31.966 31.700 0.005 0.000 0.790 12 D N 0.044 120.448 120.400 0.007 0.000 2.338 12 D HA 0.169 4.809 4.640 -0.000 0.000 0.239 12 D C 0.825 177.130 176.300 0.009 0.000 1.095 12 D CA 0.247 54.251 54.000 0.006 0.000 0.888 12 D CB -0.178 40.623 40.800 0.003 0.000 0.899 12 D HN 0.169 nan 8.370 nan 0.000 0.525 13 A N 0.256 123.085 122.820 0.015 0.000 2.279 13 A HA 0.738 5.058 4.320 -0.000 0.000 0.303 13 A C 0.578 178.184 177.584 0.036 0.000 1.108 13 A CA -0.497 51.554 52.037 0.023 0.000 0.830 13 A CB 0.634 19.649 19.000 0.024 0.000 1.106 13 A HN 0.197 nan 8.150 nan 0.000 0.493 14 R N 0.786 121.320 120.500 0.057 0.000 2.409 14 R HA 0.638 4.978 4.340 -0.000 0.000 0.313 14 R C -1.279 175.140 176.300 0.198 0.000 0.953 14 R CA -0.426 55.738 56.100 0.107 0.000 0.849 14 R CB 0.788 31.125 30.300 0.062 0.000 1.171 14 R HN 0.966 nan 8.270 nan 0.000 0.458 15 V N 1.196 121.208 119.914 0.164 0.000 2.628 15 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 15 V C 0.182 176.246 176.094 -0.050 0.000 1.045 15 V CA -0.972 61.377 62.300 0.080 0.000 0.905 15 V CB 1.931 33.762 31.823 0.013 0.000 0.997 15 V HN 1.122 nan 8.190 nan 0.000 0.436 16 A N 5.285 127.945 122.820 -0.267 0.000 2.318 16 A HA 0.879 5.199 4.320 -0.000 0.000 0.324 16 A C -0.743 176.664 177.584 -0.294 0.000 1.170 16 A CA -0.516 51.226 52.037 -0.491 0.000 0.810 16 A CB 0.620 19.003 19.000 -1.028 0.000 1.198 16 A HN 0.760 nan 8.150 nan 0.000 0.484 17 I N 2.329 122.742 120.570 -0.261 0.000 2.354 17 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 17 I C 0.175 176.126 176.117 -0.277 0.000 0.989 17 I CA -0.342 60.814 61.300 -0.240 0.000 1.188 17 I CB 2.182 40.045 38.000 -0.228 0.000 1.342 17 I HN 0.710 nan 8.210 nan 0.000 0.457 18 T N 4.986 119.390 114.554 -0.250 0.000 2.758 18 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 18 T C -0.357 174.175 174.700 -0.280 0.000 0.981 18 T CA -0.574 61.380 62.100 -0.243 0.000 0.965 18 T CB 1.226 69.993 68.868 -0.168 0.000 0.927 18 T HN 0.294 nan 8.240 nan 0.000 0.448 19 I N 2.370 122.706 120.570 -0.390 0.000 2.530 19 I HA 0.567 4.737 4.170 -0.000 0.000 0.297 19 I C 0.365 176.388 176.117 -0.158 0.000 1.011 19 I CA -1.364 59.693 61.300 -0.406 0.000 1.107 19 I CB 1.941 39.412 38.000 -0.881 0.000 1.285 19 I HN 0.862 nan 8.210 nan 0.000 0.436 20 A N 6.136 128.942 122.820 -0.022 0.000 2.328 20 A HA 0.324 4.644 4.320 -0.000 0.000 0.284 20 A C 1.177 178.949 177.584 0.314 0.000 1.160 20 A CA -0.541 51.585 52.037 0.148 0.000 0.818 20 A CB 0.331 19.403 19.000 0.120 0.000 1.087 20 A HN 0.924 nan 8.150 nan 0.000 0.504 21 R N 2.543 123.301 120.500 0.431 0.000 2.153 21 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 21 R C 0.139 176.661 176.300 0.370 0.000 1.072 21 R CA 0.171 56.545 56.100 0.457 0.000 0.990 21 R CB -0.170 30.302 30.300 0.286 0.000 0.889 21 R HN 0.466 nan 8.270 nan 0.000 0.452 22 F N 3.863 123.905 119.950 0.154 0.000 2.602 22 F HA 0.034 4.561 4.527 -0.000 0.000 0.385 22 F C 0.109 175.987 175.800 0.130 0.000 1.063 22 F CA 0.093 58.166 58.000 0.121 0.000 1.233 22 F CB -0.119 38.947 39.000 0.110 0.000 1.067 22 F HN 0.297 nan 8.300 nan 0.000 0.564 23 N N 2.587 121.627 118.700 0.567 0.000 2.829 23 N HA -0.279 4.461 4.740 -0.000 0.000 0.250 23 N C 1.384 177.049 175.510 0.259 0.000 1.090 23 N CA 1.206 54.406 53.050 0.250 0.000 0.781 23 N CB -1.334 37.154 38.487 0.001 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.559 24 Q N -0.787 119.191 119.800 0.297 0.000 2.234 24 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 24 Q C 1.795 177.936 176.000 0.234 0.000 0.980 24 Q CA 1.483 57.452 55.803 0.277 0.000 0.869 24 Q CB -0.523 28.369 28.738 0.257 0.000 0.912 24 Q HN 0.464 nan 8.270 nan 0.000 0.436 25 F N 0.955 120.970 119.950 0.108 0.000 2.184 25 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 25 F C 1.566 177.405 175.800 0.065 0.000 1.076 25 F CA 1.623 59.669 58.000 0.076 0.000 1.295 25 F CB 0.049 39.088 39.000 0.065 0.000 1.026 25 F HN 0.110 nan 8.300 nan 0.000 0.494 26 I N -0.664 120.085 120.570 0.298 0.000 2.729 26 I HA -0.168 4.002 4.170 -0.000 0.000 0.256 26 I C 1.885 178.047 176.117 0.075 0.000 1.115 26 I CA 0.371 61.776 61.300 0.174 0.000 1.446 26 I CB -0.451 37.657 38.000 0.180 0.000 1.176 26 I HN -0.032 nan 8.210 nan 0.000 0.446 27 N N 1.134 119.894 118.700 0.101 0.000 2.272 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 27 N C 1.280 176.827 175.510 0.062 0.000 1.014 27 N CA 1.298 54.389 53.050 0.068 0.000 0.870 27 N CB -0.413 38.141 38.487 0.111 0.000 0.975 27 N HN 0.324 nan 8.380 nan 0.000 0.433 28 D N 0.042 120.498 120.400 0.094 0.000 2.092 28 D HA -0.104 4.535 4.640 -0.000 0.000 0.193 28 D C 1.877 178.183 176.300 0.009 0.000 0.994 28 D CA 0.920 54.971 54.000 0.084 0.000 0.828 28 D CB -0.394 40.426 40.800 0.034 0.000 0.963 28 D HN 0.107 nan 8.370 nan 0.000 0.450 29 S N -0.367 115.313 115.700 -0.034 0.000 2.402 29 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 29 S C 1.904 176.487 174.600 -0.030 0.000 1.021 29 S CA 0.267 58.442 58.200 -0.041 0.000 0.974 29 S CB -0.202 62.965 63.200 -0.054 0.000 0.800 29 S HN 0.032 nan 8.310 nan 0.000 0.484 30 L N 1.328 122.535 121.223 -0.027 0.000 2.042 30 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 30 L C 2.208 179.041 176.870 -0.062 0.000 1.076 30 L CA 1.463 56.277 54.840 -0.045 0.000 0.749 30 L CB -1.069 40.958 42.059 -0.053 0.000 0.893 30 L HN 0.372 nan 8.230 nan 0.000 0.432 31 L N -0.463 120.721 121.223 -0.065 0.000 1.948 31 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 31 L C 2.177 179.017 176.870 -0.049 0.000 1.074 31 L CA 1.860 56.650 54.840 -0.082 0.000 0.753 31 L CB -1.249 40.761 42.059 -0.082 0.000 0.888 31 L HN 0.288 nan 8.230 nan 0.000 0.432 32 D N -0.127 120.259 120.400 -0.023 0.000 2.242 32 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 32 D C 2.039 178.325 176.300 -0.023 0.000 1.012 32 D CA 1.736 55.726 54.000 -0.016 0.000 0.875 32 D CB -0.864 39.928 40.800 -0.014 0.000 0.922 32 D HN 0.569 nan 8.370 nan 0.000 0.448 33 G N 0.527 109.310 108.800 -0.028 0.000 2.459 33 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 33 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 33 G C 1.745 176.627 174.900 -0.031 0.000 1.183 33 G CA 1.880 46.964 45.100 -0.027 0.000 0.776 33 G HN 0.471 nan 8.290 nan 0.000 0.552 34 A N 0.198 122.992 122.820 -0.044 0.000 1.865 34 A HA 0.004 4.323 4.320 -0.000 0.000 0.217 34 A C 2.656 180.215 177.584 -0.042 0.000 1.191 34 A CA 2.407 54.414 52.037 -0.050 0.000 0.623 34 A CB -0.899 18.056 19.000 -0.075 0.000 0.826 34 A HN 0.387 nan 8.150 nan 0.000 0.444 35 V N 0.759 120.647 119.914 -0.043 0.000 2.231 35 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 35 V C 2.329 178.412 176.094 -0.019 0.000 1.054 35 V CA 2.733 65.014 62.300 -0.030 0.000 1.015 35 V CB -1.261 30.548 31.823 -0.023 0.000 0.638 35 V HN 0.784 nan 8.190 nan 0.000 0.444 36 D N 0.418 120.809 120.400 -0.016 0.000 2.103 36 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 36 D C 2.085 178.378 176.300 -0.011 0.000 0.997 36 D CA 1.973 55.966 54.000 -0.011 0.000 0.833 36 D CB -0.298 40.495 40.800 -0.010 0.000 0.961 36 D HN 0.397 nan 8.370 nan 0.000 0.447 37 A N 0.388 123.199 122.820 -0.015 0.000 1.870 37 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 37 A C 2.471 180.048 177.584 -0.011 0.000 1.224 37 A CA 2.042 54.072 52.037 -0.013 0.000 0.650 37 A CB -1.332 17.657 19.000 -0.017 0.000 0.836 37 A HN 0.437 nan 8.150 nan 0.000 0.454 38 L N -0.699 120.516 121.223 -0.015 0.000 1.976 38 L HA -0.295 4.045 4.340 -0.000 0.000 0.223 38 L C 3.145 180.012 176.870 -0.005 0.000 1.081 38 L CA 2.583 57.417 54.840 -0.011 0.000 0.784 38 L CB -1.224 40.825 42.059 -0.016 0.000 0.896 38 L HN 0.778 nan 8.230 nan 0.000 0.438 39 T N -1.969 112.582 114.554 -0.005 0.000 2.612 39 T HA -0.282 4.068 4.350 -0.000 0.000 0.259 39 T C 1.944 176.643 174.700 -0.001 0.000 1.065 39 T CA 1.294 63.393 62.100 -0.001 0.000 1.167 39 T CB -0.531 68.337 68.868 0.000 0.000 0.863 39 T HN 0.268 nan 8.240 nan 0.000 0.407 40 R N 0.405 120.904 120.500 -0.002 0.000 2.091 40 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 40 R C 2.300 178.599 176.300 -0.001 0.000 1.136 40 R CA 1.714 57.813 56.100 -0.001 0.000 0.959 40 R CB -0.291 30.008 30.300 -0.002 0.000 0.856 40 R HN 0.458 nan 8.270 nan 0.000 0.437 41 I N -0.515 120.053 120.570 -0.002 0.000 2.512 41 I HA 0.048 4.218 4.170 -0.000 0.000 0.247 41 I C 2.256 178.373 176.117 -0.001 0.000 1.094 41 I CA 1.362 62.661 61.300 -0.002 0.000 1.427 41 I CB -1.241 36.757 38.000 -0.003 0.000 1.149 41 I HN 0.367 nan 8.210 nan 0.000 0.438 42 G N -0.416 108.383 108.800 -0.001 0.000 2.985 42 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 42 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 42 G C 0.800 175.701 174.900 0.002 0.000 1.165 42 G CA 0.113 45.213 45.100 0.000 0.000 0.776 42 G HN 0.367 nan 8.290 nan 0.000 0.541 43 Q N -1.551 118.250 119.800 0.002 0.000 2.460 43 Q HA -0.164 4.176 4.340 -0.000 0.000 0.248 43 Q C 0.385 176.388 176.000 0.005 0.000 0.847 43 Q CA 0.385 56.189 55.803 0.003 0.000 1.214 43 Q CB -2.192 26.548 28.738 0.003 0.000 1.523 43 Q HN 0.275 nan 8.270 nan 0.000 0.602 44 V N 1.326 121.243 119.914 0.005 0.000 2.572 44 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 44 V C 0.883 176.983 176.094 0.010 0.000 1.039 44 V CA -0.143 62.162 62.300 0.009 0.000 1.055 44 V CB 1.208 33.036 31.823 0.009 0.000 0.969 44 V HN 0.029 nan 8.190 nan 0.000 0.482 45 K N 4.691 125.098 120.400 0.012 0.000 2.379 45 K HA 0.064 4.384 4.320 -0.000 0.000 0.284 45 K C 1.008 177.618 176.600 0.017 0.000 1.044 45 K CA -0.117 56.178 56.287 0.012 0.000 0.974 45 K CB 0.675 33.182 32.500 0.012 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.975 122.384 120.400 0.015 0.000 2.358 46 D HA -0.121 4.519 4.640 -0.000 0.000 0.241 46 D C 0.019 176.333 176.300 0.024 0.000 1.094 46 D CA 0.252 54.262 54.000 0.017 0.000 0.907 46 D CB 0.007 40.816 40.800 0.014 0.000 0.893 46 D HN 0.570 nan 8.370 nan 0.000 0.528 47 D N -1.145 119.270 120.400 0.026 0.000 2.398 47 D HA -0.005 4.635 4.640 -0.000 0.000 0.210 47 D C 1.053 177.379 176.300 0.043 0.000 1.094 47 D CA -0.335 53.684 54.000 0.032 0.000 0.839 47 D CB -0.037 40.778 40.800 0.024 0.000 0.963 47 D HN -0.116 nan 8.370 nan 0.000 0.506 48 N N 0.346 119.072 118.700 0.044 0.000 2.299 48 N HA 0.160 4.900 4.740 -0.000 0.000 0.187 48 N C -0.092 175.474 175.510 0.094 0.000 1.099 48 N CA 0.078 53.167 53.050 0.065 0.000 0.867 48 N CB 1.106 39.621 38.487 0.047 0.000 0.974 48 N HN 0.335 nan 8.380 nan 0.000 0.477 49 I N 1.465 122.072 120.570 0.061 0.000 2.325 49 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 49 I C 0.387 176.529 176.117 0.041 0.000 1.019 49 I CA -0.232 61.091 61.300 0.038 0.000 1.302 49 I CB 1.224 39.229 38.000 0.009 0.000 1.401 49 I HN -0.110 nan 8.210 nan 0.000 0.485 50 T N 4.370 118.934 114.554 0.017 0.000 2.863 50 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 50 T C -0.814 173.823 174.700 -0.104 0.000 1.009 50 T CA -0.631 61.468 62.100 -0.001 0.000 0.989 50 T CB 1.808 70.732 68.868 0.092 0.000 1.004 50 T HN 0.188 nan 8.240 nan 0.000 0.455 51 V N 4.134 124.003 119.914 -0.075 0.000 2.444 51 V HA 0.560 4.680 4.120 -0.000 0.000 0.294 51 V C -0.518 175.495 176.094 -0.134 0.000 1.022 51 V CA -0.703 61.504 62.300 -0.154 0.000 0.850 51 V CB 1.797 33.535 31.823 -0.142 0.000 0.992 51 V HN 0.907 nan 8.190 nan 0.000 0.426 52 V N 4.378 124.163 119.914 -0.215 0.000 2.350 52 V HA 0.374 4.494 4.120 -0.000 0.000 0.285 52 V C -0.856 175.149 176.094 -0.149 0.000 1.014 52 V CA -0.789 61.447 62.300 -0.107 0.000 0.831 52 V CB 1.321 33.093 31.823 -0.085 0.000 1.000 52 V HN 0.897 nan 8.190 nan 0.000 0.433 53 W N 5.183 126.476 121.300 -0.012 0.000 2.437 53 W HA 0.522 5.182 4.660 -0.000 0.000 0.312 53 W C 0.324 176.848 176.519 0.008 0.000 1.242 53 W CA -0.452 56.893 57.345 0.001 0.000 1.340 53 W CB 1.012 30.477 29.460 0.008 0.000 1.327 53 W HN 0.528 nan 8.180 nan 0.000 0.476 54 V N 3.276 123.299 119.914 0.181 0.000 2.713 54 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 54 V C -1.412 174.799 176.094 0.195 0.000 1.052 54 V CA -2.264 60.126 62.300 0.151 0.000 0.967 54 V CB 1.503 33.374 31.823 0.081 0.000 1.019 54 V HN 0.303 nan 8.190 nan 0.000 0.459 55 P HA 0.043 nan 4.420 nan 0.000 0.210 55 P C 0.744 178.181 177.300 0.230 0.000 1.191 55 P CA 1.653 64.855 63.100 0.170 0.000 0.917 55 P CB -0.031 31.741 31.700 0.120 0.000 0.778 56 G N -1.894 107.044 108.800 0.230 0.000 2.491 56 G HA2 0.444 4.404 3.960 -0.000 0.000 0.327 56 G HA3 0.444 4.404 3.960 -0.000 0.000 0.327 56 G C 0.987 176.015 174.900 0.214 0.000 1.189 56 G CA 0.126 45.404 45.100 0.296 0.000 0.956 56 G HN 0.207 nan 8.290 nan 0.000 0.491 57 A N -0.376 122.554 122.820 0.183 0.000 2.015 57 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 57 A C 1.896 179.549 177.584 0.115 0.000 1.163 57 A CA 1.382 53.475 52.037 0.093 0.000 0.646 57 A CB -0.628 18.390 19.000 0.030 0.000 0.806 57 A HN 0.759 nan 8.150 nan 0.000 0.448 58 Y N 1.521 121.847 120.300 0.044 0.000 2.315 58 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 58 Y C 1.939 177.859 175.900 0.034 0.000 1.154 58 Y CA 1.902 60.022 58.100 0.032 0.000 1.229 58 Y CB 0.117 38.608 38.460 0.051 0.000 0.980 58 Y HN 0.440 nan 8.280 nan 0.000 0.540 59 E N -0.164 120.058 120.200 0.037 0.000 2.371 59 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 59 E C 2.344 178.906 176.600 -0.064 0.000 1.012 59 E CA 0.448 56.827 56.400 -0.034 0.000 0.860 59 E CB -0.546 29.188 29.700 0.057 0.000 0.811 59 E HN 0.511 nan 8.360 nan 0.000 0.502 60 L N 1.055 122.249 121.223 -0.048 0.000 2.064 60 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 60 L C -0.445 176.382 176.870 -0.071 0.000 1.077 60 L CA 1.933 56.738 54.840 -0.060 0.000 0.766 60 L CB -1.909 40.113 42.059 -0.063 0.000 0.890 60 L HN 0.143 nan 8.230 nan 0.000 0.435 61 P HA -0.214 nan 4.420 nan 0.000 0.210 61 P C 2.013 179.270 177.300 -0.072 0.000 1.189 61 P CA 1.238 64.290 63.100 -0.080 0.000 0.920 61 P CB -0.021 31.610 31.700 -0.115 0.000 0.782 62 L N -0.914 120.255 121.223 -0.089 0.000 2.010 62 L HA -0.333 4.007 4.340 -0.000 0.000 0.219 62 L C 2.234 179.083 176.870 -0.035 0.000 1.077 62 L CA 2.449 57.254 54.840 -0.058 0.000 0.773 62 L CB -1.147 40.878 42.059 -0.057 0.000 0.892 62 L HN -0.024 nan 8.230 nan 0.000 0.436 63 A N -0.477 122.321 122.820 -0.037 0.000 1.873 63 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 63 A C 2.316 179.874 177.584 -0.042 0.000 1.193 63 A CA 2.968 54.986 52.037 -0.031 0.000 0.629 63 A CB -1.223 17.756 19.000 -0.035 0.000 0.826 63 A HN 0.633 nan 8.150 nan 0.000 0.447 64 T N -2.008 112.513 114.554 -0.055 0.000 2.867 64 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 64 T C 1.727 176.410 174.700 -0.028 0.000 1.057 64 T CA 1.654 63.719 62.100 -0.058 0.000 1.136 64 T CB -0.342 68.489 68.868 -0.062 0.000 0.874 64 T HN 0.641 nan 8.240 nan 0.000 0.466 65 E N 1.365 121.551 120.200 -0.022 0.000 2.038 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 65 E C 2.527 179.133 176.600 0.009 0.000 1.000 65 E CA 1.240 57.635 56.400 -0.008 0.000 0.803 65 E CB -0.649 29.042 29.700 -0.015 0.000 0.750 65 E HN 0.634 nan 8.360 nan 0.000 0.448 66 A N 1.413 124.239 122.820 0.009 0.000 1.884 66 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 66 A C 2.300 179.920 177.584 0.060 0.000 1.197 66 A CA 1.947 54.001 52.037 0.028 0.000 0.637 66 A CB -1.018 17.997 19.000 0.025 0.000 0.827 66 A HN 0.385 nan 8.150 nan 0.000 0.450 67 L N -1.270 119.988 121.223 0.058 0.000 2.083 67 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 67 L C 3.067 180.052 176.870 0.192 0.000 1.083 67 L CA 1.147 56.068 54.840 0.135 0.000 0.752 67 L CB -0.661 41.367 42.059 -0.052 0.000 0.899 67 L HN 0.492 nan 8.230 nan 0.000 0.433 68 A N -0.229 122.647 122.820 0.093 0.000 1.897 68 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 68 A C 2.308 179.932 177.584 0.067 0.000 1.181 68 A CA 0.973 53.061 52.037 0.085 0.000 0.620 68 A CB -0.193 18.832 19.000 0.042 0.000 0.821 68 A HN 0.177 nan 8.150 nan 0.000 0.443 69 K N 0.381 120.810 120.400 0.048 0.000 2.147 69 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 69 K C 2.264 178.884 176.600 0.033 0.000 1.049 69 K CA 1.355 57.661 56.287 0.032 0.000 0.936 69 K CB -0.672 31.842 32.500 0.024 0.000 0.722 69 K HN 0.516 nan 8.250 nan 0.000 0.446 70 S N 0.084 115.816 115.700 0.053 0.000 2.402 70 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 70 S C 1.654 176.252 174.600 -0.005 0.000 1.030 70 S CA 2.123 60.345 58.200 0.035 0.000 1.003 70 S CB -0.419 62.829 63.200 0.081 0.000 0.813 70 S HN 0.557 nan 8.310 nan 0.000 0.477 71 G N -0.070 108.737 108.800 0.013 0.000 2.220 71 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.269 71 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.269 71 G C 1.022 175.868 174.900 -0.090 0.000 0.977 71 G CA 1.232 46.321 45.100 -0.018 0.000 0.634 71 G HN 1.153 nan 8.290 nan 0.000 0.539 72 K N -1.081 119.195 120.400 -0.208 0.000 2.283 72 K HA 0.371 4.691 4.320 -0.000 0.000 0.202 72 K C 0.808 177.037 176.600 -0.617 0.000 1.048 72 K CA 1.532 57.528 56.287 -0.486 0.000 0.948 72 K CB -0.300 31.750 32.500 -0.749 0.000 0.742 72 K HN 0.735 nan 8.250 nan 0.000 0.458 73 Y N -0.502 119.793 120.300 -0.008 0.000 2.468 73 Y HA 0.332 4.882 4.550 -0.000 0.000 0.342 73 Y C 0.706 176.601 175.900 -0.009 0.000 1.021 73 Y CA -1.507 56.587 58.100 -0.010 0.000 1.079 73 Y CB 2.170 40.622 38.460 -0.013 0.000 1.226 73 Y HN 0.021 nan 8.280 nan 0.000 0.460 74 D N 1.076 121.567 120.400 0.152 0.000 2.333 74 D HA 0.302 4.942 4.640 -0.000 0.000 0.208 74 D C 0.055 176.395 176.300 0.067 0.000 0.984 74 D CA 0.794 54.841 54.000 0.078 0.000 0.873 74 D CB 0.573 41.404 40.800 0.052 0.000 0.935 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.094 122.773 122.820 0.078 0.000 2.590 75 A HA 0.457 4.777 4.320 -0.000 0.000 0.294 75 A C -1.573 176.009 177.584 -0.004 0.000 1.046 75 A CA -0.606 51.451 52.037 0.033 0.000 0.684 75 A CB 1.203 20.213 19.000 0.017 0.000 1.279 75 A HN -0.113 nan 8.150 nan 0.000 0.415 76 V N 1.263 121.158 119.914 -0.033 0.000 2.448 76 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 76 V C -0.255 175.792 176.094 -0.077 0.000 1.025 76 V CA -0.653 61.593 62.300 -0.090 0.000 0.859 76 V CB 1.642 33.405 31.823 -0.101 0.000 0.988 76 V HN 0.775 nan 8.190 nan 0.000 0.431 77 V N 4.052 123.904 119.914 -0.104 0.000 2.383 77 V HA 0.665 4.785 4.120 -0.000 0.000 0.275 77 V C 0.569 176.584 176.094 -0.132 0.000 1.036 77 V CA -0.354 61.886 62.300 -0.100 0.000 0.889 77 V CB 1.436 33.199 31.823 -0.100 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.511 129.255 122.820 -0.125 0.000 2.249 78 A HA 0.790 5.110 4.320 -0.000 0.000 0.314 78 A C -0.958 176.500 177.584 -0.211 0.000 1.290 78 A CA -0.385 51.557 52.037 -0.159 0.000 0.893 78 A CB 0.317 19.241 19.000 -0.127 0.000 1.165 78 A HN 0.610 nan 8.150 nan 0.000 0.530 79 L N 2.343 123.440 121.223 -0.211 0.000 2.322 79 L HA 0.874 5.214 4.340 -0.000 0.000 0.281 79 L C 0.560 177.319 176.870 -0.185 0.000 1.014 79 L CA 0.215 54.929 54.840 -0.209 0.000 0.815 79 L CB 1.555 43.490 42.059 -0.207 0.000 1.247 79 L HN 0.973 nan 8.230 nan 0.000 0.421 80 G N 1.041 109.735 108.800 -0.177 0.000 2.466 80 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 80 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 80 G C -1.599 173.234 174.900 -0.112 0.000 1.460 80 G CA -0.443 44.587 45.100 -0.116 0.000 0.791 80 G HN 0.360 nan 8.290 nan 0.000 0.505 81 T N -0.208 114.304 114.554 -0.070 0.000 2.861 81 T HA 0.618 4.968 4.350 -0.000 0.000 0.287 81 T C -0.900 173.756 174.700 -0.073 0.000 1.003 81 T CA -0.342 61.724 62.100 -0.057 0.000 0.977 81 T CB 1.808 70.662 68.868 -0.023 0.000 0.996 81 T HN 0.690 nan 8.240 nan 0.000 0.448 82 V N 4.978 124.879 119.914 -0.023 0.000 2.419 82 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 82 V C -0.396 175.809 176.094 0.185 0.000 1.017 82 V CA -0.726 61.583 62.300 0.015 0.000 0.844 82 V CB 1.079 32.878 31.823 -0.040 0.000 1.011 82 V HN 0.780 nan 8.190 nan 0.000 0.429 83 I N 3.891 124.530 120.570 0.115 0.000 2.385 83 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 83 I C 0.711 176.903 176.117 0.124 0.000 0.988 83 I CA -0.604 60.756 61.300 0.099 0.000 1.265 83 I CB 1.352 39.353 38.000 0.001 0.000 1.388 83 I HN 0.560 nan 8.210 nan 0.000 0.480 84 R N 4.072 124.483 120.500 -0.148 0.000 2.522 84 R HA 0.295 4.635 4.340 -0.000 0.000 0.284 84 R C 0.199 176.421 176.300 -0.130 0.000 1.032 84 R CA 0.208 56.066 56.100 -0.403 0.000 1.049 84 R CB 0.565 30.315 30.300 -0.917 0.000 0.956 84 R HN 0.885 nan 8.270 nan 0.000 0.422 85 G N 1.478 110.268 108.800 -0.016 0.000 2.990 85 G HA2 0.316 4.276 3.960 -0.000 0.000 0.208 85 G HA3 0.316 4.276 3.960 -0.000 0.000 0.208 85 G C 0.597 175.496 174.900 -0.002 0.000 1.334 85 G CA -0.286 44.822 45.100 0.013 0.000 1.024 85 G HN 0.676 nan 8.290 nan 0.000 0.574 86 G N -1.133 107.677 108.800 0.017 0.000 2.484 86 G HA2 0.246 4.206 3.960 -0.000 0.000 0.218 86 G HA3 0.246 4.206 3.960 -0.000 0.000 0.218 86 G C 0.989 175.908 174.900 0.032 0.000 1.130 86 G CA 1.731 46.838 45.100 0.013 0.000 0.784 86 G HN 0.960 nan 8.290 nan 0.000 0.543 87 T N -3.750 110.844 114.554 0.067 0.000 2.937 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 87 T C 1.034 175.815 174.700 0.134 0.000 1.012 87 T CA 0.075 62.235 62.100 0.099 0.000 0.997 87 T CB 1.943 70.882 68.868 0.118 0.000 1.136 87 T HN 0.202 nan 8.240 nan 0.000 0.551 88 A N -0.555 122.352 122.820 0.145 0.000 2.302 88 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 88 A C 1.801 179.469 177.584 0.139 0.000 1.243 88 A CA 0.197 52.297 52.037 0.106 0.000 0.856 88 A CB -1.431 17.598 19.000 0.049 0.000 0.893 88 A HN 1.045 nan 8.150 nan 0.000 0.491 89 H N -0.708 118.457 119.070 0.158 0.000 2.352 89 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 89 H C 1.741 177.142 175.328 0.121 0.000 1.097 89 H CA 2.174 58.330 56.048 0.180 0.000 1.311 89 H CB -0.242 29.602 29.762 0.137 0.000 1.377 89 H HN 0.613 nan 8.280 nan 0.000 0.504 90 F N 1.945 121.911 119.950 0.026 0.000 2.087 90 F HA -0.279 4.248 4.527 0.000 0.000 0.299 90 F C 2.451 178.162 175.800 -0.148 0.000 1.100 90 F CA 2.247 60.214 58.000 -0.054 0.000 1.226 90 F CB -0.342 38.643 39.000 -0.025 0.000 0.983 90 F HN 0.160 nan 8.300 nan 0.000 0.479 91 E N -0.540 119.515 120.200 -0.241 0.000 2.058 91 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 91 E C 1.953 178.241 176.600 -0.519 0.000 0.997 91 E CA 2.114 58.228 56.400 -0.476 0.000 0.801 91 E CB -0.505 28.829 29.700 -0.611 0.000 0.746 91 E HN 0.639 nan 8.360 nan 0.000 0.450 92 Y N -1.173 119.013 120.300 -0.190 0.000 2.420 92 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 92 Y C 2.085 177.883 175.900 -0.170 0.000 1.119 92 Y CA 0.384 58.388 58.100 -0.160 0.000 1.229 92 Y CB -0.423 37.945 38.460 -0.154 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.554 93 V N 0.015 119.819 119.914 -0.185 0.000 2.229 93 V HA -0.286 3.834 4.120 -0.000 0.000 0.243 93 V C 2.566 178.623 176.094 -0.061 0.000 1.042 93 V CA 1.918 64.155 62.300 -0.106 0.000 1.000 93 V CB -1.416 30.273 31.823 -0.223 0.000 0.637 93 V HN 0.383 nan 8.190 nan 0.000 0.446 94 A N 0.384 123.044 122.820 -0.266 0.000 1.978 94 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 94 A C 2.296 179.819 177.584 -0.100 0.000 1.170 94 A CA 2.069 53.971 52.037 -0.225 0.000 0.636 94 A CB -1.152 17.538 19.000 -0.516 0.000 0.810 94 A HN 0.574 nan 8.150 nan 0.000 0.448 95 G N -0.576 108.153 108.800 -0.118 0.000 2.454 95 G HA2 0.102 4.062 3.960 -0.000 0.000 0.214 95 G HA3 0.102 4.062 3.960 -0.000 0.000 0.214 95 G C 1.530 176.447 174.900 0.027 0.000 1.217 95 G CA 0.947 46.021 45.100 -0.043 0.000 0.799 95 G HN 0.734 nan 8.290 nan 0.000 0.538 96 G N 0.575 109.435 108.800 0.099 0.000 2.527 96 G HA2 0.143 4.103 3.960 -0.000 0.000 0.219 96 G HA3 0.143 4.103 3.960 -0.000 0.000 0.219 96 G C 1.643 176.563 174.900 0.033 0.000 1.117 96 G CA 1.526 46.698 45.100 0.119 0.000 0.759 96 G HN 0.688 nan 8.290 nan 0.000 0.556 97 A N 0.242 123.098 122.820 0.060 0.000 1.920 97 A HA 0.245 4.564 4.320 -0.000 0.000 0.209 97 A C 2.530 180.200 177.584 0.144 0.000 1.229 97 A CA 1.557 53.632 52.037 0.062 0.000 0.671 97 A CB -0.673 18.374 19.000 0.079 0.000 0.886 97 A HN 0.378 nan 8.150 nan 0.000 0.461 98 S N 0.649 116.448 115.700 0.164 0.000 2.359 98 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 98 S C 1.739 176.310 174.600 -0.049 0.000 1.035 98 S CA 2.123 60.348 58.200 0.041 0.000 1.018 98 S CB -0.648 62.428 63.200 -0.208 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.370 119.048 118.700 -0.036 0.000 2.207 99 N HA 0.096 4.836 4.740 -0.000 0.000 0.182 99 N C 2.052 177.548 175.510 -0.024 0.000 1.020 99 N CA 0.731 53.757 53.050 -0.040 0.000 0.858 99 N CB -0.607 37.863 38.487 -0.027 0.000 0.991 99 N HN 0.490 nan 8.380 nan 0.000 0.427 100 G N 1.818 110.606 108.800 -0.020 0.000 2.514 100 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 100 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 100 G C 1.423 176.311 174.900 -0.019 0.000 1.198 100 G CA 0.720 45.798 45.100 -0.037 0.000 0.780 100 G HN 0.128 nan 8.290 nan 0.000 0.565 101 L N 0.741 121.972 121.223 0.013 0.000 2.042 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 101 L C 3.457 180.340 176.870 0.022 0.000 1.076 101 L CA 1.193 56.054 54.840 0.036 0.000 0.749 101 L CB -0.478 41.653 42.059 0.120 0.000 0.893 101 L HN 0.332 nan 8.230 nan 0.000 0.432 102 A N -1.065 121.756 122.820 0.003 0.000 1.933 102 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 102 A C 2.538 180.111 177.584 -0.019 0.000 1.175 102 A CA 2.055 54.079 52.037 -0.022 0.000 0.628 102 A CB -0.679 18.282 19.000 -0.065 0.000 0.814 102 A HN 0.378 nan 8.150 nan 0.000 0.444 103 S N -0.615 115.074 115.700 -0.019 0.000 2.348 103 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 103 S C 1.944 176.537 174.600 -0.011 0.000 1.033 103 S CA 1.647 59.837 58.200 -0.017 0.000 1.010 103 S CB -0.589 62.600 63.200 -0.018 0.000 0.891 103 S HN 0.313 nan 8.310 nan 0.000 0.442 104 V N 2.407 122.314 119.914 -0.010 0.000 2.278 104 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 104 V C 2.845 178.938 176.094 -0.002 0.000 1.062 104 V CA 2.131 64.427 62.300 -0.007 0.000 1.038 104 V CB -1.445 30.373 31.823 -0.009 0.000 0.646 104 V HN 0.642 nan 8.190 nan 0.000 0.447 105 A N -0.808 122.012 122.820 0.000 0.000 1.908 105 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 105 A C 2.270 179.854 177.584 0.000 0.000 1.181 105 A CA 2.285 54.324 52.037 0.003 0.000 0.627 105 A CB -0.608 18.395 19.000 0.005 0.000 0.818 105 A HN 0.665 nan 8.150 nan 0.000 0.445 106 Q N -0.671 119.127 119.800 -0.004 0.000 2.124 106 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 106 Q C 1.045 177.043 176.000 -0.004 0.000 0.977 106 Q CA 1.866 57.666 55.803 -0.006 0.000 0.850 106 Q CB -0.128 28.604 28.738 -0.011 0.000 0.901 106 Q HN 0.616 nan 8.270 nan 0.000 0.429 107 D N -0.097 120.301 120.400 -0.003 0.000 2.162 107 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 107 D C 2.037 178.338 176.300 0.002 0.000 0.964 107 D CA 1.561 55.560 54.000 -0.002 0.000 0.847 107 D CB -0.276 40.523 40.800 -0.002 0.000 0.988 107 D HN 0.349 nan 8.370 nan 0.000 0.480 108 S N -0.504 115.198 115.700 0.004 0.000 2.489 108 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 108 S C 1.919 176.525 174.600 0.009 0.000 0.995 108 S CA 1.051 59.256 58.200 0.009 0.000 0.934 108 S CB -0.088 63.120 63.200 0.014 0.000 0.771 108 S HN 0.331 nan 8.310 nan 0.000 0.522 109 G N 0.456 109.260 108.800 0.007 0.000 2.196 109 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.268 109 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.268 109 G C 0.137 175.043 174.900 0.011 0.000 0.975 109 G CA 0.396 45.500 45.100 0.007 0.000 0.648 109 G HN 0.804 nan 8.290 nan 0.000 0.538 110 V N 1.993 121.916 119.914 0.015 0.000 2.530 110 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 110 V C -1.480 174.624 176.094 0.016 0.000 1.048 110 V CA -1.434 60.879 62.300 0.021 0.000 0.997 110 V CB 1.334 33.176 31.823 0.032 0.000 0.987 110 V HN 0.108 nan 8.190 nan 0.000 0.477 111 P HA 0.200 nan 4.420 nan 0.000 0.271 111 P C -0.836 176.470 177.300 0.010 0.000 1.220 111 P CA 0.042 63.149 63.100 0.012 0.000 0.768 111 P CB 0.592 32.299 31.700 0.012 0.000 0.848 112 V N 3.025 122.948 119.914 0.014 0.000 2.448 112 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 112 V C 0.232 176.349 176.094 0.037 0.000 1.025 112 V CA -0.928 61.381 62.300 0.016 0.000 0.859 112 V CB 1.523 33.358 31.823 0.020 0.000 0.988 112 V HN 0.602 nan 8.190 nan 0.000 0.431 113 A N 4.449 127.283 122.820 0.024 0.000 2.289 113 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 113 A C -0.662 176.962 177.584 0.066 0.000 1.208 113 A CA -0.279 51.782 52.037 0.040 0.000 0.845 113 A CB 0.093 19.093 19.000 0.000 0.000 1.125 113 A HN 0.793 nan 8.150 nan 0.000 0.517 114 F N 3.763 123.691 119.950 -0.037 0.000 2.567 114 F HA 0.474 5.001 4.527 -0.000 0.000 0.352 114 F C 1.049 176.829 175.800 -0.034 0.000 1.229 114 F CA -0.299 57.679 58.000 -0.037 0.000 1.228 114 F CB 0.321 39.301 39.000 -0.032 0.000 1.568 114 F HN 0.510 nan 8.300 nan 0.000 0.634 115 G N 5.029 113.630 108.800 -0.332 0.000 4.464 115 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 115 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 115 G C -1.138 173.501 174.900 -0.435 0.000 1.342 115 G CA -0.290 44.639 45.100 -0.286 0.000 1.335 115 G HN 0.340 nan 8.290 nan 0.000 0.609 116 V N 1.670 121.103 119.914 -0.802 0.000 2.357 116 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 116 V C 0.363 176.258 176.094 -0.331 0.000 1.018 116 V CA -0.968 60.945 62.300 -0.645 0.000 0.841 116 V CB 1.502 32.785 31.823 -0.900 0.000 0.991 116 V HN 0.285 nan 8.190 nan 0.000 0.437 117 L N 4.682 125.815 121.223 -0.150 0.000 2.416 117 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 117 L C 0.481 177.370 176.870 0.031 0.000 1.161 117 L CA 0.203 55.026 54.840 -0.029 0.000 0.845 117 L CB 1.112 43.164 42.059 -0.012 0.000 1.119 117 L HN 0.839 nan 8.230 nan 0.000 0.464 118 T N -1.531 113.090 114.554 0.111 0.000 3.209 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.366 118 T C -0.064 174.782 174.700 0.243 0.000 1.293 118 T CA -0.832 61.401 62.100 0.222 0.000 1.417 118 T CB 0.617 69.620 68.868 0.223 0.000 1.013 118 T HN 0.673 nan 8.240 nan 0.000 0.572 119 T N -0.873 113.787 114.554 0.177 0.000 2.922 119 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 119 T C 0.559 175.226 174.700 -0.056 0.000 1.005 119 T CA -0.813 61.322 62.100 0.059 0.000 0.982 119 T CB 1.837 70.724 68.868 0.031 0.000 1.158 119 T HN 0.125 nan 8.240 nan 0.000 0.566 120 E N 0.255 120.396 120.200 -0.098 0.000 2.307 120 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 120 E C 0.800 177.330 176.600 -0.117 0.000 0.975 120 E CA 0.363 56.658 56.400 -0.174 0.000 0.878 120 E CB 0.365 29.983 29.700 -0.137 0.000 0.845 120 E HN 0.773 nan 8.360 nan 0.000 0.488 121 S N -0.718 114.943 115.700 -0.065 0.000 2.618 121 S HA 0.387 4.857 4.470 -0.000 0.000 0.277 121 S C 0.754 175.339 174.600 -0.024 0.000 1.138 121 S CA -0.706 57.466 58.200 -0.045 0.000 0.844 121 S CB 1.022 64.199 63.200 -0.038 0.000 1.127 121 S HN -0.150 nan 8.310 nan 0.000 0.474 122 I N 1.221 121.776 120.570 -0.024 0.000 2.226 122 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 122 I C 2.674 178.792 176.117 0.001 0.000 1.100 122 I CA 1.768 63.059 61.300 -0.016 0.000 1.374 122 I CB -0.884 37.092 38.000 -0.040 0.000 1.057 122 I HN 0.962 nan 8.210 nan 0.000 0.413 123 E N 1.244 121.440 120.200 -0.006 0.000 2.086 123 E HA -0.316 4.034 4.350 -0.000 0.000 0.205 123 E C 2.154 178.762 176.600 0.013 0.000 1.027 123 E CA 2.072 58.475 56.400 0.004 0.000 0.830 123 E CB -0.331 29.366 29.700 -0.004 0.000 0.751 123 E HN 0.580 nan 8.360 nan 0.000 0.456 124 Q N -0.489 119.315 119.800 0.006 0.000 2.084 124 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 124 Q C 2.287 178.300 176.000 0.022 0.000 0.978 124 Q CA 1.378 57.187 55.803 0.011 0.000 0.844 124 Q CB -0.261 28.480 28.738 0.004 0.000 0.898 124 Q HN 0.456 nan 8.270 nan 0.000 0.426 125 A N 1.310 124.146 122.820 0.026 0.000 1.883 125 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 125 A C 2.022 179.636 177.584 0.050 0.000 1.186 125 A CA 1.252 53.311 52.037 0.037 0.000 0.624 125 A CB -0.630 18.395 19.000 0.042 0.000 0.822 125 A HN 0.295 nan 8.150 nan 0.000 0.444 126 I N -0.020 120.587 120.570 0.062 0.000 2.264 126 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 126 I C 2.184 178.330 176.117 0.049 0.000 1.111 126 I CA 1.604 62.951 61.300 0.077 0.000 1.382 126 I CB -1.587 36.468 38.000 0.091 0.000 1.060 126 I HN 0.480 nan 8.210 nan 0.000 0.418 127 E N 0.806 121.028 120.200 0.036 0.000 2.153 127 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 127 E C 1.995 178.608 176.600 0.021 0.000 0.988 127 E CA 0.887 57.302 56.400 0.026 0.000 0.811 127 E CB -0.001 29.711 29.700 0.020 0.000 0.746 127 E HN 0.486 nan 8.360 nan 0.000 0.466 128 R N -0.501 120.012 120.500 0.022 0.000 2.362 128 R HA 0.219 4.559 4.340 -0.000 0.000 0.227 128 R C 0.848 177.154 176.300 0.010 0.000 0.905 128 R CA 0.247 56.356 56.100 0.016 0.000 1.067 128 R CB 0.815 31.125 30.300 0.017 0.000 1.078 128 R HN -0.071 nan 8.270 nan 0.000 0.516 129 A N 0.648 123.478 122.820 0.016 0.000 2.684 129 A HA 0.449 4.769 4.320 -0.000 0.000 0.288 129 A C 0.721 178.307 177.584 0.003 0.000 1.337 129 A CA 0.188 52.231 52.037 0.010 0.000 0.946 129 A CB 0.040 19.055 19.000 0.025 0.000 1.093 129 A HN 0.293 nan 8.150 nan 0.000 0.543 130 G N -0.562 108.240 108.800 0.004 0.000 2.245 130 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.130 130 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.130 130 G C 0.217 175.120 174.900 0.006 0.000 1.040 130 G CA 0.553 45.653 45.100 0.000 0.000 0.713 130 G HN 1.389 nan 8.290 nan 0.000 0.488 131 T N -3.238 111.322 114.554 0.010 0.000 2.442 131 T HA 0.515 4.865 4.350 -0.000 0.000 0.196 131 T C 1.581 176.287 174.700 0.011 0.000 0.744 131 T CA 0.649 62.756 62.100 0.012 0.000 1.320 131 T CB 0.408 69.288 68.868 0.019 0.000 1.899 131 T HN 0.071 nan 8.240 nan 0.000 0.464 132 K N 1.403 121.810 120.400 0.012 0.000 2.077 132 K HA -0.052 4.268 4.320 -0.000 0.000 0.213 132 K C 1.863 178.469 176.600 0.009 0.000 1.051 132 K CA 1.795 58.089 56.287 0.010 0.000 0.929 132 K CB -0.620 31.886 32.500 0.011 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.125 123.951 122.820 0.011 0.000 2.579 133 A HA 0.406 4.726 4.320 -0.000 0.000 0.273 133 A C 0.728 178.317 177.584 0.009 0.000 1.363 133 A CA 0.358 52.402 52.037 0.011 0.000 0.953 133 A CB -0.760 18.248 19.000 0.013 0.000 1.034 133 A HN 0.442 nan 8.150 nan 0.000 0.536 134 G N 0.372 109.176 108.800 0.007 0.000 2.569 134 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.259 134 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.259 134 G C -0.220 174.680 174.900 0.001 0.000 1.263 134 G CA 0.049 45.151 45.100 0.004 0.000 0.928 134 G HN 0.819 nan 8.290 nan 0.000 0.572 135 N N 0.419 119.118 118.700 -0.003 0.000 2.576 135 N HA 0.276 5.016 4.740 -0.000 0.000 0.269 135 N C 1.107 176.609 175.510 -0.014 0.000 1.058 135 N CA -0.502 52.543 53.050 -0.009 0.000 0.860 135 N CB 1.225 39.705 38.487 -0.012 0.000 1.249 135 N HN 0.557 nan 8.380 nan 0.000 0.525 136 K N 1.242 121.633 120.400 -0.016 0.000 2.281 136 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 136 K C 1.501 178.077 176.600 -0.041 0.000 1.046 136 K CA 1.131 57.405 56.287 -0.022 0.000 0.938 136 K CB 0.057 32.542 32.500 -0.026 0.000 0.737 136 K HN 0.625 nan 8.250 nan 0.000 0.458 137 G N 1.218 109.990 108.800 -0.047 0.000 2.511 137 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 137 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 137 G C 1.607 176.478 174.900 -0.048 0.000 1.218 137 G CA 1.158 46.222 45.100 -0.060 0.000 0.788 137 G HN 0.370 nan 8.290 nan 0.000 0.560 138 A N 0.414 123.213 122.820 -0.034 0.000 1.972 138 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 138 A C 2.179 179.750 177.584 -0.020 0.000 1.169 138 A CA 2.112 54.133 52.037 -0.026 0.000 0.635 138 A CB -0.443 18.546 19.000 -0.019 0.000 0.810 138 A HN 0.556 nan 8.150 nan 0.000 0.446 139 E N -0.102 120.088 120.200 -0.017 0.000 2.072 139 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 139 E C 2.115 178.710 176.600 -0.008 0.000 0.985 139 E CA 0.945 57.340 56.400 -0.008 0.000 0.801 139 E CB -0.250 29.449 29.700 -0.001 0.000 0.750 139 E HN 0.527 nan 8.360 nan 0.000 0.452 140 A N 1.287 124.096 122.820 -0.019 0.000 1.930 140 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 140 A C 2.400 179.970 177.584 -0.023 0.000 1.175 140 A CA 1.681 53.707 52.037 -0.020 0.000 0.627 140 A CB -0.735 18.237 19.000 -0.048 0.000 0.815 140 A HN 0.416 nan 8.150 nan 0.000 0.443 141 A N -0.538 122.263 122.820 -0.033 0.000 1.883 141 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 141 A C 2.035 179.609 177.584 -0.018 0.000 1.186 141 A CA 1.797 53.815 52.037 -0.032 0.000 0.624 141 A CB -0.572 18.406 19.000 -0.036 0.000 0.822 141 A HN 0.395 nan 8.150 nan 0.000 0.444 142 L N 0.397 121.613 121.223 -0.013 0.000 2.017 142 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 142 L C 3.019 179.888 176.870 -0.002 0.000 1.073 142 L CA 2.606 57.442 54.840 -0.006 0.000 0.745 142 L CB -1.359 40.698 42.059 -0.004 0.000 0.894 142 L HN 0.663 nan 8.230 nan 0.000 0.432 143 T N -3.461 111.094 114.554 0.001 0.000 2.881 143 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 143 T C 1.898 176.601 174.700 0.005 0.000 1.068 143 T CA 1.004 63.108 62.100 0.006 0.000 1.131 143 T CB -0.560 68.317 68.868 0.014 0.000 0.871 143 T HN 0.258 nan 8.240 nan 0.000 0.479 144 A N 2.301 125.121 122.820 0.000 0.000 1.835 144 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 144 A C 2.441 180.026 177.584 0.002 0.000 1.199 144 A CA 1.597 53.633 52.037 -0.001 0.000 0.615 144 A CB -1.069 17.924 19.000 -0.011 0.000 0.838 144 A HN 0.520 nan 8.150 nan 0.000 0.444 145 L N -0.839 120.384 121.223 -0.000 0.000 1.971 145 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 145 L C 2.740 179.612 176.870 0.004 0.000 1.072 145 L CA 2.214 57.056 54.840 0.003 0.000 0.758 145 L CB -0.791 41.269 42.059 0.001 0.000 0.889 145 L HN 0.629 nan 8.230 nan 0.000 0.433 146 E N -0.280 119.922 120.200 0.003 0.000 2.097 146 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 146 E C 2.352 178.955 176.600 0.004 0.000 1.000 146 E CA 1.453 57.855 56.400 0.003 0.000 0.804 146 E CB 0.055 29.757 29.700 0.003 0.000 0.740 146 E HN 0.294 nan 8.360 nan 0.000 0.454 147 M N 0.389 119.992 119.600 0.005 0.000 2.080 147 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 147 M C 2.345 178.649 176.300 0.007 0.000 1.068 147 M CA 1.260 56.564 55.300 0.006 0.000 1.109 147 M CB -0.860 31.744 32.600 0.007 0.000 1.342 147 M HN 0.257 nan 8.290 nan 0.000 0.405 148 I N 0.661 121.236 120.570 0.008 0.000 2.113 148 I HA -0.406 3.764 4.170 -0.000 0.000 0.242 148 I C 1.986 178.107 176.117 0.007 0.000 1.064 148 I CA 1.528 62.834 61.300 0.010 0.000 1.320 148 I CB -0.698 37.309 38.000 0.012 0.000 1.028 148 I HN 0.340 nan 8.210 nan 0.000 0.406 149 N N 0.347 119.050 118.700 0.006 0.000 2.142 149 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 149 N C 1.845 177.357 175.510 0.003 0.000 1.023 149 N CA 1.033 54.086 53.050 0.004 0.000 0.852 149 N CB -0.636 37.853 38.487 0.004 0.000 0.998 149 N HN 0.163 nan 8.380 nan 0.000 0.424 150 V N 1.527 121.443 119.914 0.003 0.000 2.332 150 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 150 V C 2.324 178.419 176.094 0.002 0.000 1.055 150 V CA 1.322 63.623 62.300 0.003 0.000 1.038 150 V CB -0.561 31.263 31.823 0.003 0.000 0.651 150 V HN 0.233 nan 8.190 nan 0.000 0.450 151 L N -0.323 120.902 121.223 0.003 0.000 1.973 151 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 151 L C 2.602 179.473 176.870 0.003 0.000 1.073 151 L CA 2.106 56.948 54.840 0.003 0.000 0.746 151 L CB -0.727 41.335 42.059 0.005 0.000 0.891 151 L HN 0.258 nan 8.230 nan 0.000 0.433 152 K N 0.614 121.016 120.400 0.004 0.000 2.207 152 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 152 K C 1.382 177.983 176.600 0.002 0.000 1.046 152 K CA 1.611 57.900 56.287 0.003 0.000 0.929 152 K CB -0.150 32.352 32.500 0.003 0.000 0.720 152 K HN 0.342 nan 8.250 nan 0.000 0.463 153 A N 1.098 123.919 122.820 0.002 0.000 2.324 153 A HA 0.248 4.568 4.320 -0.000 0.000 0.240 153 A C 0.128 177.712 177.584 0.000 0.000 1.347 153 A CA -0.019 52.018 52.037 0.001 0.000 1.036 153 A CB -0.813 18.188 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 4.170 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