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_8 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 5.070 123.769 118.700 -0.001 0.000 2.509 2 N HA 0.812 5.552 4.740 0.000 0.000 0.287 2 N C -1.347 174.162 175.510 -0.001 0.000 1.121 2 N CA -0.703 52.346 53.050 -0.001 0.000 0.977 2 N CB 1.640 40.126 38.487 -0.001 0.000 1.167 2 N HN 0.641 nan 8.380 nan 0.000 0.476 3 I N 1.050 121.620 120.570 -0.001 0.000 2.647 3 I HA 0.351 4.521 4.170 0.000 0.000 0.295 3 I C -0.735 175.382 176.117 -0.000 0.000 1.078 3 I CA -0.978 60.321 61.300 -0.000 0.000 1.048 3 I CB 2.175 40.175 38.000 -0.000 0.000 1.239 3 I HN 0.519 nan 8.210 nan 0.000 0.421 4 I N 5.511 126.081 120.570 -0.000 0.000 2.390 4 I HA 0.344 4.514 4.170 0.000 0.000 0.283 4 I C -0.586 175.531 176.117 0.000 0.000 1.016 4 I CA -0.682 60.618 61.300 0.000 0.000 1.151 4 I CB 1.075 39.075 38.000 0.000 0.000 1.293 4 I HN 0.370 nan 8.210 nan 0.000 0.458 5 K N 5.551 125.951 120.400 0.000 0.000 2.274 5 K HA 0.753 5.074 4.320 0.000 0.000 0.262 5 K C -0.451 176.150 176.600 0.001 0.000 0.961 5 K CA -0.512 55.775 56.287 0.001 0.000 0.833 5 K CB 2.845 35.345 32.500 0.001 0.000 1.102 5 K HN 0.634 nan 8.250 nan 0.000 0.436 6 A N 2.818 125.639 122.820 0.001 0.000 2.256 6 A HA 0.349 4.669 4.320 0.000 0.000 0.318 6 A C -0.321 177.264 177.584 0.002 0.000 1.103 6 A CA -0.670 51.368 52.037 0.002 0.000 0.860 6 A CB 0.645 19.647 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.788 117.913 118.700 0.002 0.000 2.432 7 N HA 0.362 5.102 4.740 0.000 0.000 0.292 7 N C 0.652 176.163 175.510 0.002 0.000 1.193 7 N CA -0.048 53.003 53.050 0.002 0.000 0.878 7 N CB 1.976 40.464 38.487 0.002 0.000 1.252 7 N HN 0.479 nan 8.380 nan 0.000 0.520 8 V N -0.781 119.134 119.914 0.001 0.000 3.235 8 V HA 0.352 4.472 4.120 0.000 0.000 0.259 8 V C 0.918 177.013 176.094 0.001 0.000 1.133 8 V CA 0.252 62.553 62.300 0.001 0.000 1.128 8 V CB -0.785 31.038 31.823 0.000 0.000 0.757 8 V HN 0.589 nan 8.190 nan 0.000 0.469 9 A N 0.689 123.510 122.820 0.002 0.000 2.409 9 A HA 0.784 5.104 4.320 0.000 0.000 0.267 9 A C 0.400 177.986 177.584 0.003 0.000 1.127 9 A CA 0.468 52.507 52.037 0.002 0.000 0.795 9 A CB 0.042 19.043 19.000 0.002 0.000 1.061 9 A HN 1.721 nan 8.150 nan 0.000 0.502 10 A N 4.687 127.510 122.820 0.004 0.000 2.913 10 A HA 0.573 4.893 4.320 0.000 0.000 0.284 10 A C -2.134 175.454 177.584 0.007 0.000 1.273 10 A CA -0.477 51.564 52.037 0.005 0.000 0.899 10 A CB 0.562 19.566 19.000 0.007 0.000 1.444 10 A HN 0.506 nan 8.150 nan 0.000 0.586 11 P HA -0.043 nan 4.420 nan 0.000 0.218 11 P C 0.280 177.585 177.300 0.008 0.000 1.152 11 P CA 1.123 64.227 63.100 0.007 0.000 0.826 11 P CB 0.257 31.959 31.700 0.005 0.000 0.790 12 D N -0.016 120.388 120.400 0.007 0.000 2.338 12 D HA 0.175 4.815 4.640 0.000 0.000 0.239 12 D C 0.827 177.132 176.300 0.009 0.000 1.095 12 D CA 0.217 54.221 54.000 0.006 0.000 0.888 12 D CB -0.165 40.636 40.800 0.003 0.000 0.899 12 D HN 0.164 nan 8.370 nan 0.000 0.525 13 A N 0.309 123.138 122.820 0.014 0.000 2.302 13 A HA 0.726 5.046 4.320 0.000 0.000 0.285 13 A C 0.598 178.204 177.584 0.036 0.000 1.105 13 A CA -0.473 51.578 52.037 0.023 0.000 0.816 13 A CB 0.587 19.602 19.000 0.024 0.000 1.067 13 A HN 0.204 nan 8.150 nan 0.000 0.489 14 R N 0.861 121.396 120.500 0.057 0.000 2.409 14 R HA 0.633 4.973 4.340 0.000 0.000 0.313 14 R C -1.305 175.113 176.300 0.197 0.000 0.953 14 R CA -0.429 55.735 56.100 0.107 0.000 0.849 14 R CB 0.800 31.138 30.300 0.064 0.000 1.171 14 R HN 0.947 nan 8.270 nan 0.000 0.458 15 V N 1.286 121.297 119.914 0.162 0.000 2.628 15 V HA 0.873 4.993 4.120 0.000 0.000 0.306 15 V C 0.197 176.264 176.094 -0.046 0.000 1.045 15 V CA -0.936 61.411 62.300 0.079 0.000 0.905 15 V CB 1.911 33.742 31.823 0.013 0.000 0.997 15 V HN 1.116 nan 8.190 nan 0.000 0.436 16 A N 5.478 128.136 122.820 -0.270 0.000 2.304 16 A HA 0.878 5.198 4.320 0.000 0.000 0.323 16 A C -0.748 176.655 177.584 -0.302 0.000 1.195 16 A CA -0.507 51.226 52.037 -0.508 0.000 0.826 16 A CB 0.611 18.963 19.000 -1.081 0.000 1.184 16 A HN 0.758 nan 8.150 nan 0.000 0.496 17 I N 2.288 122.698 120.570 -0.266 0.000 2.378 17 I HA 0.362 4.532 4.170 0.000 0.000 0.291 17 I C 0.108 176.058 176.117 -0.277 0.000 0.992 17 I CA -0.348 60.807 61.300 -0.241 0.000 1.154 17 I CB 2.273 40.137 38.000 -0.227 0.000 1.315 17 I HN 0.715 nan 8.210 nan 0.000 0.448 18 T N 4.966 119.369 114.554 -0.252 0.000 2.770 18 T HA 0.675 5.025 4.350 0.000 0.000 0.283 18 T C -0.400 174.133 174.700 -0.278 0.000 0.988 18 T CA -0.578 61.375 62.100 -0.244 0.000 0.957 18 T CB 1.315 70.082 68.868 -0.167 0.000 0.930 18 T HN 0.299 nan 8.240 nan 0.000 0.443 19 I N 2.193 122.535 120.570 -0.380 0.000 2.569 19 I HA 0.590 4.760 4.170 0.000 0.000 0.296 19 I C 0.209 176.230 176.117 -0.160 0.000 1.028 19 I CA -1.432 59.631 61.300 -0.395 0.000 1.082 19 I CB 2.053 39.546 38.000 -0.845 0.000 1.264 19 I HN 0.870 nan 8.210 nan 0.000 0.429 20 A N 5.901 128.706 122.820 -0.024 0.000 2.320 20 A HA 0.336 4.656 4.320 0.000 0.000 0.287 20 A C 1.155 178.925 177.584 0.311 0.000 1.181 20 A CA -0.554 51.570 52.037 0.146 0.000 0.831 20 A CB 0.348 19.419 19.000 0.118 0.000 1.102 20 A HN 0.922 nan 8.150 nan 0.000 0.513 21 R N 2.558 123.319 120.500 0.435 0.000 2.153 21 R HA 0.005 4.345 4.340 0.000 0.000 0.218 21 R C 0.092 176.615 176.300 0.372 0.000 1.072 21 R CA 0.221 56.597 56.100 0.459 0.000 0.990 21 R CB -0.173 30.299 30.300 0.287 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.800 123.843 119.950 0.156 0.000 2.602 22 F HA 0.044 4.571 4.527 0.000 0.000 0.385 22 F C 0.125 176.004 175.800 0.131 0.000 1.063 22 F CA 0.066 58.139 58.000 0.123 0.000 1.233 22 F CB -0.101 38.966 39.000 0.112 0.000 1.067 22 F HN 0.288 nan 8.300 nan 0.000 0.564 23 N N 2.568 121.615 118.700 0.579 0.000 2.882 23 N HA -0.273 4.467 4.740 0.000 0.000 0.249 23 N C 1.388 177.055 175.510 0.262 0.000 1.079 23 N CA 1.200 54.404 53.050 0.258 0.000 0.800 23 N CB -1.325 37.165 38.487 0.005 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.796 119.184 119.800 0.300 0.000 2.234 24 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 24 Q C 1.800 177.939 176.000 0.232 0.000 0.980 24 Q CA 1.455 57.424 55.803 0.276 0.000 0.869 24 Q CB -0.506 28.384 28.738 0.254 0.000 0.912 24 Q HN 0.466 nan 8.270 nan 0.000 0.436 25 F N 1.013 121.028 119.950 0.109 0.000 2.147 25 F HA -0.215 4.312 4.527 0.000 0.000 0.301 25 F C 1.593 177.433 175.800 0.066 0.000 1.084 25 F CA 1.678 59.724 58.000 0.077 0.000 1.268 25 F CB 0.026 39.065 39.000 0.066 0.000 1.009 25 F HN 0.108 nan 8.300 nan 0.000 0.486 26 I N -0.553 120.191 120.570 0.291 0.000 2.556 26 I HA -0.184 3.986 4.170 0.000 0.000 0.251 26 I C 1.899 178.061 176.117 0.075 0.000 1.105 26 I CA 0.453 61.856 61.300 0.171 0.000 1.436 26 I CB -0.473 37.633 38.000 0.177 0.000 1.139 26 I HN -0.011 nan 8.210 nan 0.000 0.438 27 N N 1.107 119.867 118.700 0.100 0.000 2.272 27 N HA -0.201 4.539 4.740 0.000 0.000 0.185 27 N C 1.286 176.834 175.510 0.062 0.000 1.014 27 N CA 1.294 54.384 53.050 0.066 0.000 0.870 27 N CB -0.440 38.111 38.487 0.107 0.000 0.975 27 N HN 0.331 nan 8.380 nan 0.000 0.433 28 D N 0.094 120.551 120.400 0.095 0.000 2.104 28 D HA -0.103 4.537 4.640 0.000 0.000 0.194 28 D C 1.884 178.191 176.300 0.012 0.000 0.994 28 D CA 0.902 54.954 54.000 0.087 0.000 0.830 28 D CB -0.360 40.461 40.800 0.036 0.000 0.959 28 D HN 0.110 nan 8.370 nan 0.000 0.452 29 S N -0.320 115.361 115.700 -0.031 0.000 2.383 29 S HA -0.110 4.360 4.470 0.000 0.000 0.227 29 S C 1.919 176.503 174.600 -0.028 0.000 1.026 29 S CA 0.286 58.463 58.200 -0.038 0.000 0.981 29 S CB -0.232 62.937 63.200 -0.051 0.000 0.818 29 S HN 0.038 nan 8.310 nan 0.000 0.472 30 L N 1.372 122.579 121.223 -0.025 0.000 2.043 30 L HA -0.066 4.275 4.340 0.000 0.000 0.212 30 L C 2.219 179.053 176.870 -0.059 0.000 1.075 30 L CA 1.510 56.325 54.840 -0.043 0.000 0.752 30 L CB -1.054 40.974 42.059 -0.051 0.000 0.891 30 L HN 0.375 nan 8.230 nan 0.000 0.432 31 L N -0.471 120.715 121.223 -0.061 0.000 1.961 31 L HA -0.210 4.130 4.340 0.000 0.000 0.210 31 L C 2.188 179.030 176.870 -0.046 0.000 1.072 31 L CA 1.894 56.687 54.840 -0.078 0.000 0.749 31 L CB -1.260 40.755 42.059 -0.073 0.000 0.889 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 D N -0.185 120.202 120.400 -0.021 0.000 2.200 32 D HA -0.228 4.412 4.640 0.000 0.000 0.192 32 D C 2.050 178.337 176.300 -0.022 0.000 1.008 32 D CA 1.608 55.599 54.000 -0.015 0.000 0.872 32 D CB -0.751 40.041 40.800 -0.013 0.000 0.923 32 D HN 0.567 nan 8.370 nan 0.000 0.447 33 G N 0.625 109.409 108.800 -0.027 0.000 2.433 33 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 33 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 33 G C 1.751 176.633 174.900 -0.030 0.000 1.186 33 G CA 1.742 46.826 45.100 -0.026 0.000 0.779 33 G HN 0.450 nan 8.290 nan 0.000 0.543 34 A N 0.237 123.032 122.820 -0.043 0.000 1.851 34 A HA -0.019 4.301 4.320 0.000 0.000 0.216 34 A C 2.655 180.215 177.584 -0.041 0.000 1.195 34 A CA 2.504 54.511 52.037 -0.049 0.000 0.622 34 A CB -0.949 18.007 19.000 -0.074 0.000 0.831 34 A HN 0.398 nan 8.150 nan 0.000 0.444 35 V N 0.753 120.642 119.914 -0.042 0.000 2.231 35 V HA -0.361 3.759 4.120 0.000 0.000 0.248 35 V C 2.338 178.421 176.094 -0.019 0.000 1.054 35 V CA 2.760 65.042 62.300 -0.030 0.000 1.015 35 V CB -1.276 30.534 31.823 -0.022 0.000 0.638 35 V HN 0.787 nan 8.190 nan 0.000 0.444 36 D N 0.412 120.802 120.400 -0.015 0.000 2.126 36 D HA -0.233 4.407 4.640 0.000 0.000 0.190 36 D C 2.076 178.370 176.300 -0.011 0.000 1.001 36 D CA 1.952 55.946 54.000 -0.011 0.000 0.841 36 D CB -0.287 40.507 40.800 -0.010 0.000 0.949 36 D HN 0.407 nan 8.370 nan 0.000 0.446 37 A N 0.308 123.120 122.820 -0.014 0.000 1.869 37 A HA -0.221 4.099 4.320 0.000 0.000 0.218 37 A C 2.457 180.034 177.584 -0.011 0.000 1.203 37 A CA 1.932 53.961 52.037 -0.013 0.000 0.638 37 A CB -1.269 17.721 19.000 -0.017 0.000 0.831 37 A HN 0.425 nan 8.150 nan 0.000 0.450 38 L N -0.632 120.583 121.223 -0.014 0.000 1.951 38 L HA -0.289 4.051 4.340 0.000 0.000 0.222 38 L C 3.154 180.021 176.870 -0.005 0.000 1.078 38 L CA 2.559 57.392 54.840 -0.011 0.000 0.778 38 L CB -1.225 40.825 42.059 -0.016 0.000 0.893 38 L HN 0.756 nan 8.230 nan 0.000 0.436 39 T N -1.958 112.594 114.554 -0.004 0.000 2.612 39 T HA -0.284 4.066 4.350 0.000 0.000 0.259 39 T C 1.943 176.643 174.700 -0.000 0.000 1.065 39 T CA 1.318 63.417 62.100 -0.001 0.000 1.167 39 T CB -0.535 68.334 68.868 0.000 0.000 0.863 39 T HN 0.261 nan 8.240 nan 0.000 0.407 40 R N 0.409 120.908 120.500 -0.002 0.000 2.091 40 R HA -0.073 4.267 4.340 0.000 0.000 0.238 40 R C 2.318 178.618 176.300 -0.001 0.000 1.136 40 R CA 1.772 57.871 56.100 -0.001 0.000 0.959 40 R CB -0.294 30.004 30.300 -0.002 0.000 0.856 40 R HN 0.455 nan 8.270 nan 0.000 0.437 41 I N -0.572 119.997 120.570 -0.002 0.000 2.512 41 I HA 0.049 4.219 4.170 0.000 0.000 0.247 41 I C 2.278 178.394 176.117 -0.001 0.000 1.094 41 I CA 1.351 62.650 61.300 -0.002 0.000 1.427 41 I CB -1.210 36.788 38.000 -0.003 0.000 1.149 41 I HN 0.378 nan 8.210 nan 0.000 0.438 42 G N -0.498 108.301 108.800 -0.001 0.000 2.920 42 G HA2 -0.078 3.882 3.960 0.000 0.000 0.208 42 G HA3 -0.078 3.882 3.960 0.000 0.000 0.208 42 G C 0.838 175.739 174.900 0.002 0.000 1.159 42 G CA 0.158 45.258 45.100 0.000 0.000 0.784 42 G HN 0.364 nan 8.290 nan 0.000 0.535 43 Q N -1.570 118.231 119.800 0.002 0.000 2.460 43 Q HA -0.162 4.178 4.340 0.000 0.000 0.248 43 Q C 0.342 176.345 176.000 0.005 0.000 0.847 43 Q CA 0.376 56.181 55.803 0.003 0.000 1.214 43 Q CB -2.182 26.558 28.738 0.003 0.000 1.523 43 Q HN 0.269 nan 8.270 nan 0.000 0.602 44 V N 1.389 121.306 119.914 0.005 0.000 2.521 44 V HA 0.096 4.216 4.120 0.000 0.000 0.286 44 V C 0.878 176.978 176.094 0.010 0.000 1.034 44 V CA -0.150 62.155 62.300 0.009 0.000 1.045 44 V CB 1.202 33.030 31.823 0.009 0.000 0.974 44 V HN 0.032 nan 8.190 nan 0.000 0.480 45 K N 4.733 125.140 120.400 0.012 0.000 2.379 45 K HA 0.051 4.372 4.320 0.000 0.000 0.284 45 K C 1.036 177.646 176.600 0.017 0.000 1.044 45 K CA -0.086 56.209 56.287 0.013 0.000 0.974 45 K CB 0.628 33.135 32.500 0.012 0.000 0.962 45 K HN 0.847 nan 8.250 nan 0.000 0.474 46 D N 1.980 122.389 120.400 0.015 0.000 2.358 46 D HA -0.123 4.517 4.640 0.000 0.000 0.241 46 D C -0.009 176.305 176.300 0.024 0.000 1.094 46 D CA 0.262 54.272 54.000 0.017 0.000 0.907 46 D CB -0.006 40.802 40.800 0.014 0.000 0.893 46 D HN 0.571 nan 8.370 nan 0.000 0.528 47 D N -1.228 119.188 120.400 0.026 0.000 2.398 47 D HA 0.003 4.644 4.640 0.000 0.000 0.210 47 D C 1.028 177.353 176.300 0.042 0.000 1.094 47 D CA -0.371 53.648 54.000 0.032 0.000 0.839 47 D CB -0.024 40.790 40.800 0.024 0.000 0.963 47 D HN -0.125 nan 8.370 nan 0.000 0.506 48 N N 0.355 119.081 118.700 0.044 0.000 2.299 48 N HA 0.163 4.903 4.740 0.000 0.000 0.187 48 N C -0.073 175.493 175.510 0.092 0.000 1.099 48 N CA 0.090 53.178 53.050 0.064 0.000 0.867 48 N CB 1.098 39.613 38.487 0.047 0.000 0.974 48 N HN 0.340 nan 8.380 nan 0.000 0.477 49 I N 1.377 121.983 120.570 0.060 0.000 2.342 49 I HA 0.093 4.263 4.170 0.000 0.000 0.291 49 I C 0.391 176.533 176.117 0.042 0.000 1.010 49 I CA -0.257 61.065 61.300 0.038 0.000 1.308 49 I CB 1.310 39.315 38.000 0.008 0.000 1.400 49 I HN -0.107 nan 8.210 nan 0.000 0.488 50 T N 4.270 118.834 114.554 0.017 0.000 2.863 50 T HA 0.662 5.012 4.350 0.000 0.000 0.285 50 T C -0.833 173.805 174.700 -0.103 0.000 1.009 50 T CA -0.636 61.463 62.100 -0.001 0.000 0.989 50 T CB 1.805 70.729 68.868 0.092 0.000 1.004 50 T HN 0.192 nan 8.240 nan 0.000 0.455 51 V N 4.079 123.949 119.914 -0.074 0.000 2.409 51 V HA 0.549 4.669 4.120 0.000 0.000 0.291 51 V C -0.475 175.539 176.094 -0.133 0.000 1.020 51 V CA -0.711 61.497 62.300 -0.153 0.000 0.848 51 V CB 1.785 33.526 31.823 -0.137 0.000 0.990 51 V HN 0.907 nan 8.190 nan 0.000 0.430 52 V N 4.384 124.170 119.914 -0.214 0.000 2.350 52 V HA 0.373 4.493 4.120 0.000 0.000 0.285 52 V C -0.827 175.177 176.094 -0.150 0.000 1.014 52 V CA -0.779 61.456 62.300 -0.109 0.000 0.831 52 V CB 1.241 33.013 31.823 -0.084 0.000 1.000 52 V HN 0.892 nan 8.190 nan 0.000 0.433 53 W N 5.122 126.415 121.300 -0.011 0.000 2.388 53 W HA 0.536 5.196 4.660 0.000 0.000 0.308 53 W C 0.279 176.804 176.519 0.010 0.000 1.263 53 W CA -0.470 56.876 57.345 0.002 0.000 1.286 53 W CB 1.103 30.568 29.460 0.009 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.234 123.261 119.914 0.187 0.000 2.713 54 V HA 0.513 4.634 4.120 0.000 0.000 0.307 54 V C -1.444 174.766 176.094 0.194 0.000 1.052 54 V CA -2.313 60.078 62.300 0.151 0.000 0.967 54 V CB 1.596 33.468 31.823 0.082 0.000 1.019 54 V HN 0.310 nan 8.190 nan 0.000 0.459 55 P HA 0.045 nan 4.420 nan 0.000 0.212 55 P C 0.747 178.185 177.300 0.230 0.000 1.180 55 P CA 1.643 64.846 63.100 0.172 0.000 0.906 55 P CB -0.010 31.763 31.700 0.122 0.000 0.782 56 G N -1.838 107.101 108.800 0.231 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 0.952 175.982 174.900 0.216 0.000 1.189 56 G CA 0.125 45.403 45.100 0.295 0.000 0.956 56 G HN 0.207 nan 8.290 nan 0.000 0.491 57 A N -0.445 122.488 122.820 0.187 0.000 2.066 57 A HA 0.002 4.322 4.320 0.000 0.000 0.218 57 A C 1.849 179.507 177.584 0.124 0.000 1.157 57 A CA 1.194 53.291 52.037 0.099 0.000 0.670 57 A CB -0.553 18.468 19.000 0.035 0.000 0.804 57 A HN 0.740 nan 8.150 nan 0.000 0.453 58 Y N 1.484 121.810 120.300 0.044 0.000 2.403 58 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 58 Y C 1.927 177.847 175.900 0.034 0.000 1.143 58 Y CA 1.767 59.886 58.100 0.032 0.000 1.257 58 Y CB 0.146 38.636 38.460 0.050 0.000 0.984 58 Y HN 0.442 nan 8.280 nan 0.000 0.550 59 E N -0.153 120.076 120.200 0.048 0.000 2.299 59 E HA -0.089 4.261 4.350 0.000 0.000 0.193 59 E C 2.337 178.900 176.600 -0.062 0.000 0.998 59 E CA 0.465 56.847 56.400 -0.030 0.000 0.851 59 E CB -0.578 29.158 29.700 0.060 0.000 0.795 59 E HN 0.502 nan 8.360 nan 0.000 0.492 60 L N 1.050 122.247 121.223 -0.043 0.000 2.054 60 L HA -0.233 4.107 4.340 0.000 0.000 0.220 60 L C -0.424 176.403 176.870 -0.070 0.000 1.081 60 L CA 2.083 56.888 54.840 -0.057 0.000 0.780 60 L CB -1.987 40.037 42.059 -0.059 0.000 0.893 60 L HN 0.152 nan 8.230 nan 0.000 0.438 61 P HA -0.207 nan 4.420 nan 0.000 0.210 61 P C 2.020 179.276 177.300 -0.074 0.000 1.189 61 P CA 1.231 64.281 63.100 -0.082 0.000 0.920 61 P CB -0.023 31.607 31.700 -0.118 0.000 0.782 62 L N -0.881 120.287 121.223 -0.092 0.000 2.010 62 L HA -0.324 4.016 4.340 0.000 0.000 0.219 62 L C 2.227 179.075 176.870 -0.037 0.000 1.077 62 L CA 2.446 57.250 54.840 -0.060 0.000 0.773 62 L CB -1.127 40.897 42.059 -0.059 0.000 0.892 62 L HN -0.025 nan 8.230 nan 0.000 0.436 63 A N -0.539 122.258 122.820 -0.038 0.000 1.865 63 A HA -0.293 4.027 4.320 0.000 0.000 0.217 63 A C 2.323 179.882 177.584 -0.041 0.000 1.191 63 A CA 2.818 54.836 52.037 -0.031 0.000 0.623 63 A CB -1.167 17.813 19.000 -0.034 0.000 0.826 63 A HN 0.627 nan 8.150 nan 0.000 0.444 64 T N -1.948 112.573 114.554 -0.054 0.000 2.867 64 T HA -0.156 4.194 4.350 0.000 0.000 0.268 64 T C 1.733 176.417 174.700 -0.026 0.000 1.057 64 T CA 1.658 63.724 62.100 -0.057 0.000 1.136 64 T CB -0.344 68.488 68.868 -0.061 0.000 0.874 64 T HN 0.631 nan 8.240 nan 0.000 0.466 65 E N 1.308 121.495 120.200 -0.022 0.000 2.023 65 E HA -0.152 4.198 4.350 0.000 0.000 0.196 65 E C 2.531 179.136 176.600 0.009 0.000 1.003 65 E CA 1.277 57.672 56.400 -0.008 0.000 0.809 65 E CB -0.651 29.039 29.700 -0.016 0.000 0.755 65 E HN 0.639 nan 8.360 nan 0.000 0.449 66 A N 1.400 124.225 122.820 0.009 0.000 1.884 66 A HA -0.243 4.077 4.320 0.000 0.000 0.219 66 A C 2.299 179.919 177.584 0.060 0.000 1.197 66 A CA 1.971 54.024 52.037 0.028 0.000 0.637 66 A CB -1.041 17.974 19.000 0.025 0.000 0.827 66 A HN 0.386 nan 8.150 nan 0.000 0.450 67 L N -1.262 119.997 121.223 0.060 0.000 2.079 67 L HA -0.221 4.119 4.340 0.000 0.000 0.210 67 L C 3.059 180.048 176.870 0.197 0.000 1.081 67 L CA 1.216 56.140 54.840 0.140 0.000 0.752 67 L CB -0.679 41.357 42.059 -0.040 0.000 0.896 67 L HN 0.496 nan 8.230 nan 0.000 0.433 68 A N -0.291 122.586 122.820 0.097 0.000 1.898 68 A HA -0.111 4.209 4.320 0.000 0.000 0.214 68 A C 2.312 179.935 177.584 0.065 0.000 1.183 68 A CA 0.928 53.017 52.037 0.086 0.000 0.622 68 A CB -0.190 18.835 19.000 0.043 0.000 0.824 68 A HN 0.174 nan 8.150 nan 0.000 0.444 69 K N 0.408 120.837 120.400 0.047 0.000 2.152 69 K HA -0.130 4.190 4.320 0.000 0.000 0.206 69 K C 2.256 178.874 176.600 0.031 0.000 1.048 69 K CA 1.362 57.667 56.287 0.031 0.000 0.933 69 K CB -0.672 31.841 32.500 0.023 0.000 0.721 69 K HN 0.515 nan 8.250 nan 0.000 0.447 70 S N 0.102 115.832 115.700 0.050 0.000 2.402 70 S HA -0.172 4.298 4.470 0.000 0.000 0.233 70 S C 1.669 176.264 174.600 -0.008 0.000 1.030 70 S CA 2.092 60.312 58.200 0.033 0.000 1.003 70 S CB -0.440 62.807 63.200 0.078 0.000 0.813 70 S HN 0.555 nan 8.310 nan 0.000 0.477 71 G N 0.033 108.838 108.800 0.009 0.000 2.228 71 G HA2 -0.410 3.550 3.960 0.000 0.000 0.270 71 G HA3 -0.410 3.550 3.960 0.000 0.000 0.270 71 G C 1.052 175.898 174.900 -0.089 0.000 0.976 71 G CA 1.274 46.362 45.100 -0.020 0.000 0.636 71 G HN 1.168 nan 8.290 nan 0.000 0.542 72 K N -1.076 119.201 120.400 -0.205 0.000 2.283 72 K HA 0.341 4.661 4.320 0.000 0.000 0.202 72 K C 0.804 177.036 176.600 -0.613 0.000 1.048 72 K CA 1.571 57.574 56.287 -0.474 0.000 0.948 72 K CB -0.327 31.748 32.500 -0.708 0.000 0.742 72 K HN 0.753 nan 8.250 nan 0.000 0.458 73 Y N -0.518 119.777 120.300 -0.008 0.000 2.485 73 Y HA 0.323 4.874 4.550 0.000 0.000 0.345 73 Y C 0.672 176.567 175.900 -0.009 0.000 0.998 73 Y CA -1.506 56.588 58.100 -0.010 0.000 1.059 73 Y CB 2.184 40.636 38.460 -0.013 0.000 1.234 73 Y HN 0.026 nan 8.280 nan 0.000 0.461 74 D N 1.210 121.698 120.400 0.146 0.000 2.323 74 D HA 0.279 4.920 4.640 0.000 0.000 0.209 74 D C 0.095 176.435 176.300 0.066 0.000 0.973 74 D CA 0.826 54.872 54.000 0.076 0.000 0.874 74 D CB 0.531 41.361 40.800 0.050 0.000 0.930 74 D HN 0.543 nan 8.370 nan 0.000 0.521 75 A N -0.127 122.740 122.820 0.079 0.000 2.590 75 A HA 0.456 4.776 4.320 0.000 0.000 0.294 75 A C -1.590 175.993 177.584 -0.002 0.000 1.046 75 A CA -0.614 51.443 52.037 0.034 0.000 0.684 75 A CB 1.212 20.222 19.000 0.017 0.000 1.279 75 A HN -0.108 nan 8.150 nan 0.000 0.415 76 V N 1.142 121.036 119.914 -0.033 0.000 2.487 76 V HA 0.543 4.663 4.120 0.000 0.000 0.298 76 V C -0.340 175.707 176.094 -0.077 0.000 1.028 76 V CA -0.658 61.587 62.300 -0.090 0.000 0.860 76 V CB 1.676 33.438 31.823 -0.101 0.000 0.991 76 V HN 0.787 nan 8.190 nan 0.000 0.427 77 V N 4.071 123.922 119.914 -0.104 0.000 2.383 77 V HA 0.659 4.779 4.120 0.000 0.000 0.275 77 V C 0.570 176.584 176.094 -0.133 0.000 1.036 77 V CA -0.369 61.871 62.300 -0.100 0.000 0.889 77 V CB 1.466 33.229 31.823 -0.100 0.000 0.985 77 V HN 0.983 nan 8.190 nan 0.000 0.459 78 A N 6.648 129.393 122.820 -0.126 0.000 2.253 78 A HA 0.773 5.094 4.320 0.000 0.000 0.316 78 A C -0.917 176.541 177.584 -0.210 0.000 1.327 78 A CA -0.368 51.574 52.037 -0.159 0.000 0.917 78 A CB 0.222 19.146 19.000 -0.126 0.000 1.162 78 A HN 0.604 nan 8.150 nan 0.000 0.535 79 L N 2.444 123.541 121.223 -0.210 0.000 2.313 79 L HA 0.854 5.194 4.340 0.000 0.000 0.283 79 L C 0.560 177.320 176.870 -0.184 0.000 1.013 79 L CA 0.116 54.831 54.840 -0.208 0.000 0.816 79 L CB 1.460 43.397 42.059 -0.204 0.000 1.236 79 L HN 0.924 nan 8.230 nan 0.000 0.419 80 G N 1.081 109.775 108.800 -0.178 0.000 2.523 80 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 80 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 80 G C -1.572 173.263 174.900 -0.109 0.000 1.450 80 G CA -0.414 44.615 45.100 -0.118 0.000 0.790 80 G HN 0.343 nan 8.290 nan 0.000 0.496 81 T N -0.107 114.408 114.554 -0.066 0.000 2.841 81 T HA 0.609 4.959 4.350 0.000 0.000 0.283 81 T C -0.844 173.814 174.700 -0.069 0.000 1.000 81 T CA -0.327 61.741 62.100 -0.053 0.000 0.977 81 T CB 1.755 70.611 68.868 -0.021 0.000 0.979 81 T HN 0.618 nan 8.240 nan 0.000 0.446 82 V N 5.147 125.050 119.914 -0.019 0.000 2.398 82 V HA 0.463 4.583 4.120 0.000 0.000 0.282 82 V C -0.347 175.862 176.094 0.191 0.000 1.014 82 V CA -0.735 61.578 62.300 0.022 0.000 0.838 82 V CB 1.058 32.863 31.823 -0.031 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.928 124.566 120.570 0.114 0.000 2.385 83 I HA 0.476 4.646 4.170 0.000 0.000 0.294 83 I C 0.715 176.894 176.117 0.102 0.000 0.988 83 I CA -0.575 60.779 61.300 0.091 0.000 1.265 83 I CB 1.325 39.324 38.000 -0.003 0.000 1.388 83 I HN 0.567 nan 8.210 nan 0.000 0.480 84 R N 4.062 124.449 120.500 -0.188 0.000 2.489 84 R HA 0.328 4.668 4.340 0.000 0.000 0.287 84 R C 0.173 176.388 176.300 -0.142 0.000 1.053 84 R CA 0.155 55.993 56.100 -0.437 0.000 1.036 84 R CB 0.639 30.380 30.300 -0.932 0.000 0.966 84 R HN 0.878 nan 8.270 nan 0.000 0.432 85 G N 1.327 110.112 108.800 -0.025 0.000 2.971 85 G HA2 0.323 4.283 3.960 0.000 0.000 0.235 85 G HA3 0.323 4.283 3.960 0.000 0.000 0.235 85 G C 0.571 175.468 174.900 -0.005 0.000 1.351 85 G CA -0.320 44.785 45.100 0.010 0.000 1.039 85 G HN 0.682 nan 8.290 nan 0.000 0.563 86 G N -1.171 107.638 108.800 0.015 0.000 2.484 86 G HA2 0.251 4.211 3.960 0.000 0.000 0.218 86 G HA3 0.251 4.211 3.960 0.000 0.000 0.218 86 G C 0.978 175.896 174.900 0.030 0.000 1.130 86 G CA 1.717 46.824 45.100 0.010 0.000 0.784 86 G HN 0.964 nan 8.290 nan 0.000 0.543 87 T N -3.810 110.782 114.554 0.064 0.000 2.938 87 T HA 0.631 4.981 4.350 0.000 0.000 0.285 87 T C 1.026 175.804 174.700 0.131 0.000 1.028 87 T CA 0.076 62.233 62.100 0.095 0.000 1.005 87 T CB 1.949 70.885 68.868 0.115 0.000 1.157 87 T HN 0.200 nan 8.240 nan 0.000 0.550 88 A N -0.497 122.407 122.820 0.140 0.000 2.276 88 A HA 0.101 4.421 4.320 0.000 0.000 0.212 88 A C 1.798 179.462 177.584 0.133 0.000 1.230 88 A CA 0.222 52.320 52.037 0.101 0.000 0.844 88 A CB -1.441 17.584 19.000 0.042 0.000 0.860 88 A HN 1.044 nan 8.150 nan 0.000 0.486 89 H N -0.729 118.432 119.070 0.151 0.000 2.387 89 H HA -0.230 4.326 4.556 0.000 0.000 0.299 89 H C 1.734 177.133 175.328 0.118 0.000 1.099 89 H CA 2.156 58.309 56.048 0.175 0.000 1.315 89 H CB -0.236 29.606 29.762 0.133 0.000 1.380 89 H HN 0.617 nan 8.280 nan 0.000 0.513 90 F N 1.949 121.911 119.950 0.020 0.000 2.115 90 F HA -0.267 4.260 4.527 0.000 0.000 0.300 90 F C 2.429 178.139 175.800 -0.150 0.000 1.092 90 F CA 2.180 60.145 58.000 -0.059 0.000 1.245 90 F CB -0.302 38.681 39.000 -0.028 0.000 0.995 90 F HN 0.157 nan 8.300 nan 0.000 0.481 91 E N -0.528 119.531 120.200 -0.235 0.000 2.085 91 E HA -0.221 4.129 4.350 0.000 0.000 0.194 91 E C 1.938 178.230 176.600 -0.513 0.000 0.994 91 E CA 2.083 58.200 56.400 -0.472 0.000 0.801 91 E CB -0.490 28.843 29.700 -0.611 0.000 0.743 91 E HN 0.632 nan 8.360 nan 0.000 0.453 92 Y N -1.172 119.012 120.300 -0.194 0.000 2.365 92 Y HA -0.008 4.543 4.550 0.000 0.000 0.293 92 Y C 2.089 177.882 175.900 -0.179 0.000 1.119 92 Y CA 0.371 58.371 58.100 -0.166 0.000 1.203 92 Y CB -0.456 37.909 38.460 -0.158 0.000 1.026 92 Y HN -0.077 nan 8.280 nan 0.000 0.549 93 V N 0.099 119.896 119.914 -0.195 0.000 2.216 93 V HA -0.305 3.815 4.120 0.000 0.000 0.243 93 V C 2.569 178.626 176.094 -0.061 0.000 1.044 93 V CA 1.996 64.224 62.300 -0.120 0.000 0.995 93 V CB -1.424 30.258 31.823 -0.234 0.000 0.633 93 V HN 0.389 nan 8.190 nan 0.000 0.446 94 A N 0.313 122.975 122.820 -0.263 0.000 2.024 94 A HA -0.106 4.214 4.320 0.000 0.000 0.220 94 A C 2.287 179.810 177.584 -0.102 0.000 1.164 94 A CA 2.074 53.979 52.037 -0.221 0.000 0.643 94 A CB -1.151 17.546 19.000 -0.505 0.000 0.806 94 A HN 0.583 nan 8.150 nan 0.000 0.451 95 G N -0.579 108.149 108.800 -0.119 0.000 2.454 95 G HA2 0.106 4.066 3.960 0.000 0.000 0.214 95 G HA3 0.106 4.066 3.960 0.000 0.000 0.214 95 G C 1.527 176.443 174.900 0.026 0.000 1.217 95 G CA 0.934 46.007 45.100 -0.045 0.000 0.799 95 G HN 0.734 nan 8.290 nan 0.000 0.538 96 G N 0.580 109.441 108.800 0.101 0.000 2.564 96 G HA2 0.147 4.107 3.960 0.000 0.000 0.216 96 G HA3 0.147 4.107 3.960 0.000 0.000 0.216 96 G C 1.642 176.567 174.900 0.040 0.000 1.124 96 G CA 1.519 46.693 45.100 0.124 0.000 0.764 96 G HN 0.685 nan 8.290 nan 0.000 0.550 97 A N 0.264 123.123 122.820 0.066 0.000 1.901 97 A HA 0.235 4.555 4.320 0.000 0.000 0.210 97 A C 2.536 180.206 177.584 0.144 0.000 1.208 97 A CA 1.580 53.658 52.037 0.069 0.000 0.644 97 A CB -0.694 18.360 19.000 0.089 0.000 0.863 97 A HN 0.374 nan 8.150 nan 0.000 0.454 98 S N 0.578 116.373 115.700 0.159 0.000 2.359 98 S HA -0.234 4.236 4.470 0.000 0.000 0.224 98 S C 1.747 176.315 174.600 -0.055 0.000 1.035 98 S CA 2.112 60.326 58.200 0.023 0.000 1.018 98 S CB -0.645 62.417 63.200 -0.231 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.314 118.990 118.700 -0.039 0.000 2.207 99 N HA 0.091 4.831 4.740 0.000 0.000 0.182 99 N C 2.055 177.550 175.510 -0.026 0.000 1.020 99 N CA 0.729 53.753 53.050 -0.042 0.000 0.858 99 N CB -0.594 37.876 38.487 -0.029 0.000 0.991 99 N HN 0.489 nan 8.380 nan 0.000 0.427 100 G N 1.738 110.525 108.800 -0.021 0.000 2.514 100 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 100 G C 1.431 176.319 174.900 -0.020 0.000 1.198 100 G CA 0.695 45.772 45.100 -0.038 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.661 121.892 121.223 0.013 0.000 2.046 101 L HA -0.079 4.262 4.340 0.000 0.000 0.208 101 L C 3.462 180.345 176.870 0.021 0.000 1.077 101 L CA 1.097 55.959 54.840 0.036 0.000 0.747 101 L CB -0.472 41.660 42.059 0.122 0.000 0.896 101 L HN 0.329 nan 8.230 nan 0.000 0.432 102 A N -0.930 121.891 122.820 0.001 0.000 1.902 102 A HA -0.248 4.072 4.320 0.000 0.000 0.217 102 A C 2.536 180.108 177.584 -0.020 0.000 1.181 102 A CA 2.101 54.124 52.037 -0.024 0.000 0.623 102 A CB -0.749 18.211 19.000 -0.067 0.000 0.818 102 A HN 0.379 nan 8.150 nan 0.000 0.443 103 S N -0.586 115.102 115.700 -0.021 0.000 2.351 103 S HA -0.162 4.308 4.470 0.000 0.000 0.220 103 S C 1.942 176.535 174.600 -0.012 0.000 1.035 103 S CA 1.784 59.974 58.200 -0.018 0.000 1.031 103 S CB -0.653 62.535 63.200 -0.019 0.000 0.928 103 S HN 0.336 nan 8.310 nan 0.000 0.433 104 V N 2.396 122.303 119.914 -0.011 0.000 2.277 104 V HA -0.294 3.826 4.120 0.000 0.000 0.253 104 V C 2.828 178.921 176.094 -0.002 0.000 1.067 104 V CA 2.185 64.480 62.300 -0.008 0.000 1.047 104 V CB -1.466 30.351 31.823 -0.010 0.000 0.649 104 V HN 0.654 nan 8.190 nan 0.000 0.447 105 A N -0.859 121.961 122.820 -0.000 0.000 1.902 105 A HA -0.326 3.994 4.320 0.000 0.000 0.217 105 A C 2.268 179.852 177.584 -0.000 0.000 1.181 105 A CA 2.198 54.236 52.037 0.003 0.000 0.623 105 A CB -0.594 18.409 19.000 0.005 0.000 0.818 105 A HN 0.658 nan 8.150 nan 0.000 0.443 106 Q N -0.688 119.109 119.800 -0.005 0.000 2.170 106 Q HA -0.217 4.123 4.340 0.000 0.000 0.203 106 Q C 0.960 176.957 176.000 -0.004 0.000 0.976 106 Q CA 1.853 57.652 55.803 -0.006 0.000 0.858 106 Q CB -0.102 28.629 28.738 -0.011 0.000 0.907 106 Q HN 0.619 nan 8.270 nan 0.000 0.433 107 D N -0.247 120.151 120.400 -0.004 0.000 2.201 107 D HA -0.083 4.557 4.640 0.000 0.000 0.209 107 D C 1.993 178.294 176.300 0.001 0.000 0.961 107 D CA 1.476 55.475 54.000 -0.002 0.000 0.861 107 D CB -0.216 40.582 40.800 -0.003 0.000 0.997 107 D HN 0.334 nan 8.370 nan 0.000 0.486 108 S N -0.516 115.186 115.700 0.003 0.000 2.527 108 S HA 0.168 4.638 4.470 0.000 0.000 0.222 108 S C 1.919 176.525 174.600 0.009 0.000 0.985 108 S CA 0.986 59.191 58.200 0.008 0.000 0.921 108 S CB -0.027 63.181 63.200 0.013 0.000 0.772 108 S HN 0.319 nan 8.310 nan 0.000 0.529 109 G N 0.525 109.328 108.800 0.006 0.000 2.196 109 G HA2 -0.280 3.680 3.960 0.000 0.000 0.268 109 G HA3 -0.280 3.680 3.960 0.000 0.000 0.268 109 G C 0.156 175.062 174.900 0.010 0.000 0.975 109 G CA 0.394 45.498 45.100 0.006 0.000 0.648 109 G HN 0.804 nan 8.290 nan 0.000 0.538 110 V N 2.179 122.102 119.914 0.015 0.000 2.555 110 V HA 0.390 4.510 4.120 0.000 0.000 0.286 110 V C -1.462 174.642 176.094 0.016 0.000 1.044 110 V CA -1.306 61.006 62.300 0.021 0.000 1.026 110 V CB 1.252 33.094 31.823 0.032 0.000 0.981 110 V HN 0.117 nan 8.190 nan 0.000 0.480 111 P HA 0.206 nan 4.420 nan 0.000 0.271 111 P C -0.807 176.499 177.300 0.010 0.000 1.220 111 P CA 0.044 63.151 63.100 0.012 0.000 0.768 111 P CB 0.614 32.321 31.700 0.012 0.000 0.848 112 V N 3.064 122.987 119.914 0.014 0.000 2.448 112 V HA 0.610 4.730 4.120 0.000 0.000 0.295 112 V C 0.229 176.344 176.094 0.035 0.000 1.025 112 V CA -0.906 61.403 62.300 0.015 0.000 0.859 112 V CB 1.574 33.409 31.823 0.020 0.000 0.988 112 V HN 0.597 nan 8.190 nan 0.000 0.431 113 A N 4.395 127.229 122.820 0.022 0.000 2.289 113 A HA 0.659 4.979 4.320 0.000 0.000 0.298 113 A C -0.684 176.940 177.584 0.067 0.000 1.208 113 A CA -0.292 51.769 52.037 0.039 0.000 0.845 113 A CB 0.109 19.109 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 -0.036 0.000 2.567 114 F HA 0.475 5.002 4.527 0.000 0.000 0.352 114 F C 1.042 176.822 175.800 -0.034 0.000 1.229 114 F CA -0.311 57.667 58.000 -0.037 0.000 1.228 114 F CB 0.329 39.310 39.000 -0.032 0.000 1.568 114 F HN 0.510 nan 8.300 nan 0.000 0.634 115 G N 5.128 113.737 108.800 -0.320 0.000 4.198 115 G HA2 0.449 4.409 3.960 0.000 0.000 0.282 115 G HA3 0.449 4.409 3.960 0.000 0.000 0.282 115 G C -1.153 173.486 174.900 -0.434 0.000 1.262 115 G CA -0.292 44.637 45.100 -0.284 0.000 1.473 115 G HN 0.349 nan 8.290 nan 0.000 0.624 116 V N 1.725 121.163 119.914 -0.793 0.000 2.378 116 V HA 0.381 4.501 4.120 0.000 0.000 0.288 116 V C 0.307 176.207 176.094 -0.323 0.000 1.016 116 V CA -0.956 60.964 62.300 -0.634 0.000 0.840 116 V CB 1.569 32.851 31.823 -0.901 0.000 0.994 116 V HN 0.295 nan 8.190 nan 0.000 0.431 117 L N 4.660 125.796 121.223 -0.145 0.000 2.380 117 L HA 0.453 4.793 4.340 0.000 0.000 0.273 117 L C 0.462 177.352 176.870 0.034 0.000 1.138 117 L CA 0.144 54.968 54.840 -0.026 0.000 0.832 117 L CB 1.212 43.265 42.059 -0.010 0.000 1.124 117 L HN 0.828 nan 8.230 nan 0.000 0.454 118 T N -1.440 113.183 114.554 0.115 0.000 3.226 118 T HA 0.353 4.703 4.350 0.000 0.000 0.378 118 T C -0.028 174.823 174.700 0.253 0.000 1.380 118 T CA -0.830 61.408 62.100 0.231 0.000 1.396 118 T CB 0.601 69.606 68.868 0.229 0.000 1.044 118 T HN 0.664 nan 8.240 nan 0.000 0.586 119 T N -0.793 113.871 114.554 0.184 0.000 2.922 119 T HA 0.577 4.927 4.350 0.000 0.000 0.281 119 T C 0.565 175.225 174.700 -0.067 0.000 1.005 119 T CA -0.839 61.295 62.100 0.057 0.000 0.982 119 T CB 1.856 70.742 68.868 0.029 0.000 1.158 119 T HN 0.133 nan 8.240 nan 0.000 0.566 120 E N 0.299 120.436 120.200 -0.105 0.000 2.307 120 E HA 0.171 4.522 4.350 0.000 0.000 0.195 120 E C 0.872 177.399 176.600 -0.121 0.000 0.975 120 E CA 0.413 56.706 56.400 -0.178 0.000 0.878 120 E CB 0.318 29.936 29.700 -0.138 0.000 0.845 120 E HN 0.767 nan 8.360 nan 0.000 0.488 121 S N -0.647 115.012 115.700 -0.068 0.000 2.627 121 S HA 0.390 4.860 4.470 0.000 0.000 0.283 121 S C 0.763 175.348 174.600 -0.027 0.000 1.127 121 S CA -0.701 57.470 58.200 -0.048 0.000 0.863 121 S CB 1.089 64.266 63.200 -0.039 0.000 1.121 121 S HN -0.146 nan 8.310 nan 0.000 0.479 122 I N 1.161 121.715 120.570 -0.026 0.000 2.286 122 I HA -0.049 4.121 4.170 0.000 0.000 0.248 122 I C 2.642 178.759 176.117 0.000 0.000 1.115 122 I CA 1.674 62.964 61.300 -0.017 0.000 1.392 122 I CB -0.886 37.089 38.000 -0.041 0.000 1.065 122 I HN 0.951 nan 8.210 nan 0.000 0.418 123 E N 1.280 121.476 120.200 -0.007 0.000 2.065 123 E HA -0.303 4.047 4.350 0.000 0.000 0.201 123 E C 2.152 178.759 176.600 0.012 0.000 1.016 123 E CA 1.985 58.387 56.400 0.003 0.000 0.818 123 E CB -0.324 29.373 29.700 -0.005 0.000 0.749 123 E HN 0.574 nan 8.360 nan 0.000 0.453 124 Q N -0.433 119.370 119.800 0.005 0.000 2.084 124 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 124 Q C 2.280 178.293 176.000 0.022 0.000 0.978 124 Q CA 1.384 57.194 55.803 0.010 0.000 0.844 124 Q CB -0.261 28.479 28.738 0.003 0.000 0.898 124 Q HN 0.454 nan 8.270 nan 0.000 0.426 125 A N 1.294 124.129 122.820 0.026 0.000 1.902 125 A HA -0.184 4.136 4.320 0.000 0.000 0.217 125 A C 2.017 179.631 177.584 0.049 0.000 1.181 125 A CA 1.221 53.280 52.037 0.037 0.000 0.623 125 A CB -0.601 18.424 19.000 0.042 0.000 0.818 125 A HN 0.292 nan 8.150 nan 0.000 0.443 126 I N -0.005 120.602 120.570 0.061 0.000 2.335 126 I HA -0.232 3.938 4.170 0.000 0.000 0.251 126 I C 2.150 178.297 176.117 0.049 0.000 1.129 126 I CA 1.547 62.893 61.300 0.077 0.000 1.402 126 I CB -1.578 36.475 38.000 0.089 0.000 1.069 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.831 121.053 120.200 0.035 0.000 2.204 127 E HA -0.157 4.193 4.350 0.000 0.000 0.194 127 E C 1.965 178.578 176.600 0.022 0.000 0.989 127 E CA 0.828 57.243 56.400 0.025 0.000 0.824 127 E CB 0.013 29.724 29.700 0.020 0.000 0.756 127 E HN 0.486 nan 8.360 nan 0.000 0.477 128 R N -0.450 120.064 120.500 0.022 0.000 2.362 128 R HA 0.223 4.563 4.340 0.000 0.000 0.227 128 R C 0.850 177.156 176.300 0.011 0.000 0.905 128 R CA 0.234 56.344 56.100 0.016 0.000 1.067 128 R CB 0.814 31.124 30.300 0.017 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.692 123.522 122.820 0.017 0.000 2.684 129 A HA 0.446 4.766 4.320 0.000 0.000 0.288 129 A C 0.761 178.348 177.584 0.004 0.000 1.337 129 A CA 0.209 52.252 52.037 0.011 0.000 0.946 129 A CB -0.018 18.998 19.000 0.026 0.000 1.093 129 A HN 0.304 nan 8.150 nan 0.000 0.543 130 G N -0.668 108.134 108.800 0.004 0.000 2.245 130 G HA2 -0.018 3.942 3.960 0.000 0.000 0.130 130 G HA3 -0.018 3.942 3.960 0.000 0.000 0.130 130 G C 0.241 175.145 174.900 0.006 0.000 1.040 130 G CA 0.575 45.675 45.100 0.001 0.000 0.713 130 G HN 1.416 nan 8.290 nan 0.000 0.488 131 T N -3.324 111.236 114.554 0.011 0.000 2.442 131 T HA 0.513 4.863 4.350 0.000 0.000 0.196 131 T C 1.552 176.259 174.700 0.011 0.000 0.744 131 T CA 0.654 62.762 62.100 0.013 0.000 1.320 131 T CB 0.404 69.283 68.868 0.019 0.000 1.899 131 T HN 0.060 nan 8.240 nan 0.000 0.464 132 K N 1.374 121.781 120.400 0.012 0.000 2.077 132 K HA -0.047 4.273 4.320 0.000 0.000 0.213 132 K C 1.810 178.416 176.600 0.009 0.000 1.051 132 K CA 1.803 58.096 56.287 0.010 0.000 0.929 132 K CB -0.596 31.910 32.500 0.011 0.000 0.715 132 K HN 0.601 nan 8.250 nan 0.000 0.451 133 A N 1.082 123.909 122.820 0.011 0.000 2.797 133 A HA 0.422 4.742 4.320 0.000 0.000 0.287 133 A C 0.688 178.277 177.584 0.009 0.000 1.369 133 A CA 0.328 52.371 52.037 0.011 0.000 0.968 133 A CB -0.681 18.326 19.000 0.013 0.000 1.069 133 A HN 0.434 nan 8.150 nan 0.000 0.571 134 G N 0.413 109.217 108.800 0.007 0.000 2.569 134 G HA2 -0.250 3.710 3.960 0.000 0.000 0.259 134 G HA3 -0.250 3.710 3.960 0.000 0.000 0.259 134 G C -0.228 174.673 174.900 0.002 0.000 1.263 134 G CA 0.045 45.147 45.100 0.004 0.000 0.928 134 G HN 0.830 nan 8.290 nan 0.000 0.572 135 N N 0.431 119.130 118.700 -0.003 0.000 2.617 135 N HA 0.270 5.011 4.740 0.000 0.000 0.263 135 N C 1.103 176.604 175.510 -0.014 0.000 1.074 135 N CA -0.480 52.565 53.050 -0.008 0.000 0.841 135 N CB 1.152 39.632 38.487 -0.012 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.057 121.448 120.400 -0.016 0.000 2.281 136 K HA -0.091 4.229 4.320 0.000 0.000 0.203 136 K C 1.488 178.064 176.600 -0.041 0.000 1.046 136 K CA 1.111 57.384 56.287 -0.023 0.000 0.938 136 K CB 0.096 32.580 32.500 -0.026 0.000 0.737 136 K HN 0.606 nan 8.250 nan 0.000 0.458 137 G N 1.207 109.979 108.800 -0.046 0.000 2.484 137 G HA2 -0.272 3.689 3.960 0.000 0.000 0.215 137 G HA3 -0.272 3.689 3.960 0.000 0.000 0.215 137 G C 1.604 176.476 174.900 -0.048 0.000 1.219 137 G CA 1.052 46.116 45.100 -0.059 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.428 123.228 122.820 -0.034 0.000 1.972 138 A HA -0.029 4.291 4.320 0.000 0.000 0.219 138 A C 2.170 179.742 177.584 -0.020 0.000 1.169 138 A CA 2.076 54.097 52.037 -0.026 0.000 0.635 138 A CB -0.434 18.555 19.000 -0.019 0.000 0.810 138 A HN 0.546 nan 8.150 nan 0.000 0.446 139 E N -0.027 120.163 120.200 -0.017 0.000 2.072 139 E HA -0.106 4.244 4.350 0.000 0.000 0.191 139 E C 2.126 178.721 176.600 -0.009 0.000 0.985 139 E CA 0.987 57.382 56.400 -0.009 0.000 0.801 139 E CB -0.258 29.441 29.700 -0.002 0.000 0.750 139 E HN 0.520 nan 8.360 nan 0.000 0.452 140 A N 1.342 124.150 122.820 -0.019 0.000 1.902 140 A HA -0.084 4.237 4.320 0.000 0.000 0.217 140 A C 2.419 179.988 177.584 -0.024 0.000 1.181 140 A CA 1.774 53.798 52.037 -0.021 0.000 0.623 140 A CB -0.792 18.178 19.000 -0.050 0.000 0.818 140 A HN 0.423 nan 8.150 nan 0.000 0.443 141 A N -0.580 122.220 122.820 -0.033 0.000 1.883 141 A HA -0.067 4.253 4.320 0.000 0.000 0.217 141 A C 2.040 179.614 177.584 -0.018 0.000 1.186 141 A CA 1.833 53.851 52.037 -0.032 0.000 0.624 141 A CB -0.570 18.409 19.000 -0.036 0.000 0.822 141 A HN 0.399 nan 8.150 nan 0.000 0.444 142 L N 0.366 121.581 121.223 -0.013 0.000 2.017 142 L HA -0.133 4.207 4.340 0.000 0.000 0.208 142 L C 3.016 179.885 176.870 -0.002 0.000 1.073 142 L CA 2.604 57.441 54.840 -0.006 0.000 0.745 142 L CB -1.398 40.658 42.059 -0.004 0.000 0.894 142 L HN 0.663 nan 8.230 nan 0.000 0.432 143 T N -3.456 111.098 114.554 0.001 0.000 2.881 143 T HA -0.145 4.205 4.350 0.000 0.000 0.270 143 T C 1.892 176.595 174.700 0.005 0.000 1.068 143 T CA 0.999 63.103 62.100 0.006 0.000 1.131 143 T CB -0.532 68.345 68.868 0.014 0.000 0.871 143 T HN 0.253 nan 8.240 nan 0.000 0.479 144 A N 2.189 125.009 122.820 0.000 0.000 1.845 144 A HA 0.133 4.453 4.320 0.000 0.000 0.215 144 A C 2.443 180.028 177.584 0.002 0.000 1.195 144 A CA 1.482 53.519 52.037 -0.001 0.000 0.616 144 A CB -1.012 17.981 19.000 -0.012 0.000 0.832 144 A HN 0.514 nan 8.150 nan 0.000 0.443 145 L N -0.789 120.434 121.223 -0.000 0.000 1.971 145 L HA -0.276 4.064 4.340 0.000 0.000 0.215 145 L C 2.739 179.611 176.870 0.004 0.000 1.072 145 L CA 2.159 57.001 54.840 0.003 0.000 0.758 145 L CB -0.757 41.302 42.059 0.001 0.000 0.889 145 L HN 0.626 nan 8.230 nan 0.000 0.433 146 E N -0.180 120.022 120.200 0.003 0.000 2.097 146 E HA -0.284 4.067 4.350 0.000 0.000 0.196 146 E C 2.364 178.967 176.600 0.004 0.000 1.000 146 E CA 1.455 57.857 56.400 0.003 0.000 0.804 146 E CB 0.053 29.755 29.700 0.003 0.000 0.740 146 E HN 0.288 nan 8.360 nan 0.000 0.454 147 M N 0.461 120.065 119.600 0.005 0.000 2.080 147 M HA -0.188 4.292 4.480 0.000 0.000 0.260 147 M C 2.370 178.674 176.300 0.007 0.000 1.068 147 M CA 1.322 56.626 55.300 0.006 0.000 1.109 147 M CB -0.928 31.677 32.600 0.007 0.000 1.342 147 M HN 0.263 nan 8.290 nan 0.000 0.405 148 I N 0.592 121.166 120.570 0.008 0.000 2.113 148 I HA -0.401 3.769 4.170 0.000 0.000 0.242 148 I C 1.999 178.120 176.117 0.007 0.000 1.064 148 I CA 1.535 62.841 61.300 0.009 0.000 1.320 148 I CB -0.703 37.304 38.000 0.011 0.000 1.028 148 I HN 0.343 nan 8.210 nan 0.000 0.406 149 N N 0.363 119.067 118.700 0.006 0.000 2.142 149 N HA -0.108 4.632 4.740 0.000 0.000 0.186 149 N C 1.847 177.359 175.510 0.003 0.000 1.023 149 N CA 1.023 54.076 53.050 0.004 0.000 0.852 149 N CB -0.640 37.849 38.487 0.004 0.000 0.998 149 N HN 0.160 nan 8.380 nan 0.000 0.424 150 V N 1.478 121.394 119.914 0.003 0.000 2.332 150 V HA -0.197 3.923 4.120 0.000 0.000 0.248 150 V C 2.312 178.408 176.094 0.002 0.000 1.055 150 V CA 1.318 63.619 62.300 0.003 0.000 1.038 150 V CB -0.532 31.292 31.823 0.003 0.000 0.651 150 V HN 0.242 nan 8.190 nan 0.000 0.450 151 L N -0.385 120.840 121.223 0.003 0.000 2.007 151 L HA -0.175 4.165 4.340 0.000 0.000 0.205 151 L C 2.601 179.473 176.870 0.003 0.000 1.073 151 L CA 1.981 56.822 54.840 0.003 0.000 0.744 151 L CB -0.679 41.382 42.059 0.005 0.000 0.898 151 L HN 0.259 nan 8.230 nan 0.000 0.435 152 K N 0.681 121.083 120.400 0.003 0.000 2.189 152 K HA -0.234 4.086 4.320 0.000 0.000 0.207 152 K C 1.377 177.978 176.600 0.002 0.000 1.046 152 K CA 1.565 57.854 56.287 0.003 0.000 0.928 152 K CB -0.127 32.375 32.500 0.003 0.000 0.720 152 K HN 0.325 nan 8.250 nan 0.000 0.458 153 A N 1.182 124.003 122.820 0.002 0.000 2.416 153 A HA 0.248 4.568 4.320 0.000 0.000 0.252 153 A C 0.113 177.697 177.584 0.000 0.000 1.353 153 A CA -0.055 51.982 52.037 0.001 0.000 0.996 153 A CB -0.786 18.214 19.000 0.001 0.000 0.961 153 A HN 0.378 nan 8.150 nan 0.000 0.523 154 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