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_v 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 4.989 123.688 118.700 -0.001 0.000 2.524 2 N HA 0.807 5.547 4.740 -0.000 0.000 0.283 2 N C -1.332 174.178 175.510 -0.001 0.000 1.142 2 N CA -0.672 52.378 53.050 -0.001 0.000 0.984 2 N CB 1.588 40.075 38.487 -0.001 0.000 1.155 2 N HN 0.642 nan 8.380 nan 0.000 0.467 3 I N 0.956 121.526 120.570 -0.001 0.000 2.730 3 I HA 0.355 4.525 4.170 -0.000 0.000 0.298 3 I C -0.710 175.406 176.117 -0.000 0.000 1.089 3 I CA -0.996 60.304 61.300 -0.001 0.000 1.041 3 I CB 2.200 40.200 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.320 125.890 120.570 -0.000 0.000 2.390 4 I HA 0.344 4.514 4.170 -0.000 0.000 0.283 4 I C -0.605 175.512 176.117 0.000 0.000 1.016 4 I CA -0.669 60.630 61.300 -0.000 0.000 1.151 4 I CB 1.037 39.037 38.000 -0.000 0.000 1.293 4 I HN 0.369 nan 8.210 nan 0.000 0.458 5 K N 5.593 125.993 120.400 0.000 0.000 2.274 5 K HA 0.753 5.073 4.320 -0.000 0.000 0.262 5 K C -0.478 176.123 176.600 0.001 0.000 0.961 5 K CA -0.516 55.771 56.287 0.001 0.000 0.833 5 K CB 2.820 35.320 32.500 0.000 0.000 1.102 5 K HN 0.633 nan 8.250 nan 0.000 0.436 6 A N 2.823 125.644 122.820 0.001 0.000 2.256 6 A HA 0.347 4.667 4.320 -0.000 0.000 0.318 6 A C -0.355 177.230 177.584 0.002 0.000 1.103 6 A CA -0.682 51.356 52.037 0.001 0.000 0.860 6 A CB 0.649 19.651 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.733 117.968 118.700 0.002 0.000 2.404 7 N HA 0.363 5.103 4.740 -0.000 0.000 0.297 7 N C 0.707 176.218 175.510 0.002 0.000 1.163 7 N CA -0.074 52.976 53.050 0.001 0.000 0.864 7 N CB 1.917 40.405 38.487 0.001 0.000 1.247 7 N HN 0.470 nan 8.380 nan 0.000 0.510 8 V N -0.637 119.278 119.914 0.001 0.000 3.235 8 V HA 0.335 4.455 4.120 -0.000 0.000 0.259 8 V C 0.935 177.030 176.094 0.001 0.000 1.133 8 V CA 0.245 62.545 62.300 0.001 0.000 1.128 8 V CB -0.820 31.003 31.823 -0.000 0.000 0.757 8 V HN 0.592 nan 8.190 nan 0.000 0.469 9 A N 0.752 123.573 122.820 0.001 0.000 2.454 9 A HA 0.750 5.070 4.320 -0.000 0.000 0.260 9 A C 0.413 177.999 177.584 0.003 0.000 1.106 9 A CA 0.531 52.569 52.037 0.002 0.000 0.780 9 A CB -0.134 18.867 19.000 0.002 0.000 1.044 9 A HN 1.735 nan 8.150 nan 0.000 0.498 10 A N 4.801 127.624 122.820 0.004 0.000 2.893 10 A HA 0.593 4.913 4.320 -0.000 0.000 0.298 10 A C -2.129 175.459 177.584 0.007 0.000 1.227 10 A CA -0.550 51.490 52.037 0.005 0.000 0.845 10 A CB 0.700 19.704 19.000 0.006 0.000 1.430 10 A HN 0.512 nan 8.150 nan 0.000 0.493 11 P HA -0.019 nan 4.420 nan 0.000 0.221 11 P C 0.229 177.534 177.300 0.008 0.000 1.155 11 P CA 1.054 64.158 63.100 0.006 0.000 0.812 11 P CB 0.288 31.991 31.700 0.005 0.000 0.801 12 D N 0.059 120.463 120.400 0.007 0.000 2.323 12 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 12 D C 0.786 177.091 176.300 0.009 0.000 1.129 12 D CA 0.199 54.202 54.000 0.006 0.000 0.865 12 D CB -0.147 40.655 40.800 0.002 0.000 0.913 12 D HN 0.158 nan 8.370 nan 0.000 0.517 13 A N 0.304 123.133 122.820 0.014 0.000 2.302 13 A HA 0.720 5.040 4.320 -0.000 0.000 0.285 13 A C 0.606 178.212 177.584 0.037 0.000 1.105 13 A CA -0.504 51.547 52.037 0.023 0.000 0.816 13 A CB 0.578 19.593 19.000 0.025 0.000 1.067 13 A HN 0.204 nan 8.150 nan 0.000 0.489 14 R N 0.997 121.531 120.500 0.057 0.000 2.360 14 R HA 0.631 4.971 4.340 -0.000 0.000 0.318 14 R C -1.225 175.194 176.300 0.198 0.000 0.950 14 R CA -0.427 55.737 56.100 0.107 0.000 0.837 14 R CB 0.748 31.086 30.300 0.064 0.000 1.165 14 R HN 0.932 nan 8.270 nan 0.000 0.458 15 V N 1.298 121.308 119.914 0.161 0.000 2.555 15 V HA 0.859 4.979 4.120 -0.000 0.000 0.302 15 V C 0.191 176.257 176.094 -0.046 0.000 1.038 15 V CA -0.981 61.366 62.300 0.077 0.000 0.887 15 V CB 1.905 33.735 31.823 0.012 0.000 0.991 15 V HN 1.104 nan 8.190 nan 0.000 0.434 16 A N 5.609 128.270 122.820 -0.265 0.000 2.304 16 A HA 0.862 5.182 4.320 -0.000 0.000 0.323 16 A C -0.695 176.710 177.584 -0.298 0.000 1.195 16 A CA -0.495 51.243 52.037 -0.497 0.000 0.826 16 A CB 0.530 18.896 19.000 -1.056 0.000 1.184 16 A HN 0.764 nan 8.150 nan 0.000 0.496 17 I N 2.430 122.843 120.570 -0.261 0.000 2.354 17 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 17 I C 0.241 176.194 176.117 -0.274 0.000 0.989 17 I CA -0.329 60.828 61.300 -0.239 0.000 1.188 17 I CB 2.151 40.015 38.000 -0.228 0.000 1.342 17 I HN 0.713 nan 8.210 nan 0.000 0.457 18 T N 4.965 119.370 114.554 -0.248 0.000 2.758 18 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 18 T C -0.380 174.154 174.700 -0.277 0.000 0.981 18 T CA -0.588 61.368 62.100 -0.241 0.000 0.965 18 T CB 1.294 70.062 68.868 -0.165 0.000 0.927 18 T HN 0.298 nan 8.240 nan 0.000 0.448 19 I N 2.329 122.672 120.570 -0.378 0.000 2.530 19 I HA 0.568 4.738 4.170 -0.000 0.000 0.297 19 I C 0.387 176.414 176.117 -0.150 0.000 1.011 19 I CA -1.373 59.692 61.300 -0.391 0.000 1.107 19 I CB 1.959 39.454 38.000 -0.843 0.000 1.285 19 I HN 0.874 nan 8.210 nan 0.000 0.436 20 A N 6.098 128.903 122.820 -0.024 0.000 2.366 20 A HA 0.322 4.642 4.320 -0.000 0.000 0.272 20 A C 1.185 178.954 177.584 0.307 0.000 1.135 20 A CA -0.514 51.609 52.037 0.142 0.000 0.804 20 A CB 0.345 19.415 19.000 0.118 0.000 1.064 20 A HN 0.925 nan 8.150 nan 0.000 0.499 21 R N 2.391 123.146 120.500 0.425 0.000 2.161 21 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 21 R C 0.101 176.625 176.300 0.373 0.000 1.055 21 R CA 0.176 56.550 56.100 0.457 0.000 0.996 21 R CB -0.168 30.304 30.300 0.287 0.000 0.901 21 R HN 0.466 nan 8.270 nan 0.000 0.456 22 F N 3.870 123.914 119.950 0.155 0.000 2.590 22 F HA 0.048 4.575 4.527 0.000 0.000 0.389 22 F C 0.084 175.962 175.800 0.130 0.000 1.049 22 F CA 0.060 58.134 58.000 0.122 0.000 1.199 22 F CB -0.128 38.938 39.000 0.111 0.000 1.058 22 F HN 0.297 nan 8.300 nan 0.000 0.556 23 N N 2.604 121.640 118.700 0.561 0.000 2.937 23 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 23 N C 1.388 177.056 175.510 0.263 0.000 1.069 23 N CA 1.172 54.376 53.050 0.256 0.000 0.822 23 N CB -1.319 37.175 38.487 0.010 0.000 1.122 23 N HN 0.848 nan 8.380 nan 0.000 0.554 24 Q N -0.758 119.221 119.800 0.299 0.000 2.297 24 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 24 Q C 1.780 177.920 176.000 0.232 0.000 0.981 24 Q CA 1.453 57.422 55.803 0.278 0.000 0.876 24 Q CB -0.509 28.386 28.738 0.262 0.000 0.921 24 Q HN 0.472 nan 8.270 nan 0.000 0.446 25 F N 0.917 120.933 119.950 0.110 0.000 2.147 25 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 25 F C 1.571 177.410 175.800 0.066 0.000 1.084 25 F CA 1.645 59.692 58.000 0.077 0.000 1.268 25 F CB 0.052 39.091 39.000 0.066 0.000 1.009 25 F HN 0.110 nan 8.300 nan 0.000 0.486 26 I N -0.623 120.111 120.570 0.274 0.000 2.556 26 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 26 I C 1.898 178.054 176.117 0.066 0.000 1.105 26 I CA 0.416 61.810 61.300 0.157 0.000 1.436 26 I CB -0.469 37.634 38.000 0.172 0.000 1.139 26 I HN -0.033 nan 8.210 nan 0.000 0.438 27 N N 1.161 119.917 118.700 0.094 0.000 2.258 27 N HA -0.208 4.532 4.740 -0.000 0.000 0.187 27 N C 1.283 176.826 175.510 0.055 0.000 1.012 27 N CA 1.327 54.414 53.050 0.062 0.000 0.870 27 N CB -0.451 38.099 38.487 0.104 0.000 0.977 27 N HN 0.335 nan 8.380 nan 0.000 0.434 28 D N 0.040 120.493 120.400 0.088 0.000 2.092 28 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 28 D C 1.886 178.189 176.300 0.005 0.000 0.994 28 D CA 0.918 54.965 54.000 0.079 0.000 0.828 28 D CB -0.419 40.402 40.800 0.034 0.000 0.963 28 D HN 0.102 nan 8.370 nan 0.000 0.450 29 S N -0.297 115.379 115.700 -0.039 0.000 2.382 29 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 29 S C 1.926 176.506 174.600 -0.033 0.000 1.027 29 S CA 0.339 58.513 58.200 -0.044 0.000 0.991 29 S CB -0.250 62.915 63.200 -0.058 0.000 0.823 29 S HN 0.041 nan 8.310 nan 0.000 0.469 30 L N 1.313 122.517 121.223 -0.031 0.000 2.013 30 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 30 L C 2.200 179.031 176.870 -0.066 0.000 1.073 30 L CA 1.490 56.301 54.840 -0.048 0.000 0.753 30 L CB -1.045 40.980 42.059 -0.056 0.000 0.890 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 L N -0.422 120.758 121.223 -0.071 0.000 1.948 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 31 L C 2.192 179.031 176.870 -0.052 0.000 1.074 31 L CA 1.938 56.726 54.840 -0.087 0.000 0.753 31 L CB -1.275 40.730 42.059 -0.089 0.000 0.888 31 L HN 0.305 nan 8.230 nan 0.000 0.432 32 D N -0.169 120.215 120.400 -0.026 0.000 2.242 32 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 32 D C 2.032 178.317 176.300 -0.024 0.000 1.012 32 D CA 1.697 55.686 54.000 -0.018 0.000 0.875 32 D CB -0.870 39.921 40.800 -0.015 0.000 0.922 32 D HN 0.578 nan 8.370 nan 0.000 0.448 33 G N 0.611 109.393 108.800 -0.030 0.000 2.480 33 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 33 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 33 G C 1.753 176.634 174.900 -0.032 0.000 1.200 33 G CA 1.959 47.042 45.100 -0.028 0.000 0.782 33 G HN 0.472 nan 8.290 nan 0.000 0.554 34 A N 0.177 122.970 122.820 -0.045 0.000 1.851 34 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 34 A C 2.661 180.219 177.584 -0.043 0.000 1.195 34 A CA 2.549 54.555 52.037 -0.051 0.000 0.622 34 A CB -0.949 18.005 19.000 -0.077 0.000 0.831 34 A HN 0.413 nan 8.150 nan 0.000 0.444 35 V N 0.737 120.624 119.914 -0.044 0.000 2.231 35 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 35 V C 2.342 178.424 176.094 -0.020 0.000 1.054 35 V CA 2.767 65.048 62.300 -0.032 0.000 1.015 35 V CB -1.269 30.540 31.823 -0.024 0.000 0.638 35 V HN 0.786 nan 8.190 nan 0.000 0.444 36 D N 0.364 120.753 120.400 -0.017 0.000 2.106 36 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 36 D C 2.074 178.367 176.300 -0.012 0.000 0.997 36 D CA 1.930 55.923 54.000 -0.012 0.000 0.834 36 D CB -0.295 40.499 40.800 -0.011 0.000 0.956 36 D HN 0.406 nan 8.370 nan 0.000 0.448 37 A N 0.377 123.188 122.820 -0.015 0.000 1.859 37 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 37 A C 2.474 180.051 177.584 -0.012 0.000 1.209 37 A CA 1.975 54.004 52.037 -0.014 0.000 0.639 37 A CB -1.310 17.680 19.000 -0.018 0.000 0.835 37 A HN 0.429 nan 8.150 nan 0.000 0.450 38 L N -0.638 120.576 121.223 -0.015 0.000 1.963 38 L HA -0.288 4.052 4.340 -0.000 0.000 0.220 38 L C 3.147 180.014 176.870 -0.006 0.000 1.076 38 L CA 2.531 57.364 54.840 -0.012 0.000 0.772 38 L CB -1.181 40.868 42.059 -0.017 0.000 0.892 38 L HN 0.775 nan 8.230 nan 0.000 0.435 39 T N -2.034 112.517 114.554 -0.005 0.000 2.612 39 T HA -0.283 4.067 4.350 -0.000 0.000 0.259 39 T C 1.936 176.635 174.700 -0.001 0.000 1.065 39 T CA 1.270 63.370 62.100 -0.001 0.000 1.167 39 T CB -0.541 68.327 68.868 -0.000 0.000 0.863 39 T HN 0.257 nan 8.240 nan 0.000 0.407 40 R N 0.431 120.930 120.500 -0.002 0.000 2.103 40 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 40 R C 2.322 178.621 176.300 -0.002 0.000 1.142 40 R CA 1.756 57.855 56.100 -0.002 0.000 0.960 40 R CB -0.310 29.988 30.300 -0.003 0.000 0.858 40 R HN 0.456 nan 8.270 nan 0.000 0.439 41 I N -0.540 120.029 120.570 -0.003 0.000 2.512 41 I HA 0.040 4.210 4.170 -0.000 0.000 0.247 41 I C 2.263 178.380 176.117 -0.001 0.000 1.094 41 I CA 1.409 62.708 61.300 -0.002 0.000 1.427 41 I CB -1.241 36.757 38.000 -0.004 0.000 1.149 41 I HN 0.380 nan 8.210 nan 0.000 0.438 42 G N -0.496 108.303 108.800 -0.002 0.000 2.985 42 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.209 42 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.209 42 G C 0.808 175.709 174.900 0.002 0.000 1.165 42 G CA 0.100 45.200 45.100 -0.000 0.000 0.776 42 G HN 0.360 nan 8.290 nan 0.000 0.541 43 Q N -1.483 118.318 119.800 0.001 0.000 2.460 43 Q HA -0.166 4.174 4.340 -0.000 0.000 0.248 43 Q C 0.430 176.433 176.000 0.005 0.000 0.847 43 Q CA 0.395 56.199 55.803 0.003 0.000 1.214 43 Q CB -2.197 26.543 28.738 0.003 0.000 1.523 43 Q HN 0.277 nan 8.270 nan 0.000 0.602 44 V N 1.310 121.227 119.914 0.005 0.000 2.585 44 V HA 0.071 4.191 4.120 -0.000 0.000 0.296 44 V C 0.900 176.999 176.094 0.009 0.000 1.035 44 V CA -0.053 62.252 62.300 0.009 0.000 1.084 44 V CB 1.131 32.959 31.823 0.009 0.000 0.953 44 V HN 0.033 nan 8.190 nan 0.000 0.483 45 K N 4.679 125.086 120.400 0.012 0.000 2.339 45 K HA 0.071 4.391 4.320 -0.000 0.000 0.286 45 K C 0.989 177.599 176.600 0.016 0.000 1.050 45 K CA -0.143 56.151 56.287 0.012 0.000 0.956 45 K CB 0.712 33.219 32.500 0.012 0.000 0.990 45 K HN 0.845 nan 8.250 nan 0.000 0.475 46 D N 1.916 122.325 120.400 0.015 0.000 2.358 46 D HA -0.116 4.524 4.640 -0.000 0.000 0.241 46 D C 0.002 176.316 176.300 0.024 0.000 1.094 46 D CA 0.227 54.237 54.000 0.017 0.000 0.907 46 D CB -0.004 40.804 40.800 0.013 0.000 0.893 46 D HN 0.567 nan 8.370 nan 0.000 0.528 47 D N -1.187 119.229 120.400 0.026 0.000 2.398 47 D HA 0.001 4.641 4.640 -0.000 0.000 0.210 47 D C 1.046 177.371 176.300 0.042 0.000 1.094 47 D CA -0.353 53.666 54.000 0.032 0.000 0.839 47 D CB -0.026 40.789 40.800 0.024 0.000 0.963 47 D HN -0.121 nan 8.370 nan 0.000 0.506 48 N N 0.339 119.065 118.700 0.044 0.000 2.299 48 N HA 0.161 4.901 4.740 -0.000 0.000 0.187 48 N C -0.083 175.483 175.510 0.094 0.000 1.099 48 N CA 0.082 53.170 53.050 0.065 0.000 0.867 48 N CB 1.131 39.646 38.487 0.047 0.000 0.974 48 N HN 0.332 nan 8.380 nan 0.000 0.477 49 I N 1.485 122.091 120.570 0.061 0.000 2.325 49 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 49 I C 0.399 176.540 176.117 0.040 0.000 1.019 49 I CA -0.239 61.084 61.300 0.038 0.000 1.302 49 I CB 1.238 39.243 38.000 0.008 0.000 1.401 49 I HN -0.112 nan 8.210 nan 0.000 0.485 50 T N 4.426 118.991 114.554 0.018 0.000 2.863 50 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 50 T C -0.789 173.850 174.700 -0.103 0.000 1.009 50 T CA -0.629 61.470 62.100 -0.001 0.000 0.989 50 T CB 1.781 70.704 68.868 0.091 0.000 1.004 50 T HN 0.189 nan 8.240 nan 0.000 0.455 51 V N 4.231 124.101 119.914 -0.073 0.000 2.444 51 V HA 0.534 4.654 4.120 -0.000 0.000 0.294 51 V C -0.489 175.527 176.094 -0.129 0.000 1.022 51 V CA -0.716 61.493 62.300 -0.151 0.000 0.850 51 V CB 1.753 33.495 31.823 -0.134 0.000 0.992 51 V HN 0.905 nan 8.190 nan 0.000 0.426 52 V N 4.351 124.140 119.914 -0.208 0.000 2.326 52 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 52 V C -0.796 175.214 176.094 -0.140 0.000 1.015 52 V CA -0.802 61.440 62.300 -0.097 0.000 0.823 52 V CB 1.219 32.995 31.823 -0.078 0.000 1.009 52 V HN 0.891 nan 8.190 nan 0.000 0.436 53 W N 5.113 126.405 121.300 -0.012 0.000 2.419 53 W HA 0.520 5.180 4.660 -0.000 0.000 0.312 53 W C 0.322 176.846 176.519 0.008 0.000 1.323 53 W CA -0.436 56.910 57.345 0.000 0.000 1.293 53 W CB 0.936 30.401 29.460 0.008 0.000 1.324 53 W HN 0.529 nan 8.180 nan 0.000 0.512 54 V N 3.165 123.194 119.914 0.192 0.000 2.834 54 V HA 0.513 4.633 4.120 -0.000 0.000 0.313 54 V C -1.451 174.761 176.094 0.197 0.000 1.060 54 V CA -2.299 60.093 62.300 0.154 0.000 0.989 54 V CB 1.532 33.404 31.823 0.082 0.000 1.041 54 V HN 0.302 nan 8.190 nan 0.000 0.459 55 P HA 0.049 nan 4.420 nan 0.000 0.210 55 P C 0.746 178.184 177.300 0.230 0.000 1.191 55 P CA 1.607 64.809 63.100 0.170 0.000 0.917 55 P CB -0.059 31.714 31.700 0.121 0.000 0.778 56 G N -1.845 107.094 108.800 0.232 0.000 2.491 56 G HA2 0.434 4.394 3.960 -0.000 0.000 0.327 56 G HA3 0.434 4.394 3.960 -0.000 0.000 0.327 56 G C 1.011 176.039 174.900 0.214 0.000 1.189 56 G CA 0.136 45.414 45.100 0.297 0.000 0.956 56 G HN 0.220 nan 8.290 nan 0.000 0.491 57 A N -0.226 122.702 122.820 0.181 0.000 2.015 57 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 57 A C 1.888 179.540 177.584 0.113 0.000 1.163 57 A CA 1.367 53.458 52.037 0.091 0.000 0.646 57 A CB -0.614 18.402 19.000 0.027 0.000 0.806 57 A HN 0.766 nan 8.150 nan 0.000 0.448 58 Y N 1.434 121.759 120.300 0.041 0.000 2.384 58 Y HA -0.171 4.378 4.550 -0.000 0.000 0.289 58 Y C 1.873 177.793 175.900 0.033 0.000 1.152 58 Y CA 1.825 59.943 58.100 0.030 0.000 1.258 58 Y CB 0.135 38.625 38.460 0.050 0.000 0.979 58 Y HN 0.431 nan 8.280 nan 0.000 0.549 59 E N -0.208 120.016 120.200 0.040 0.000 2.318 59 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 59 E C 2.340 178.900 176.600 -0.066 0.000 0.998 59 E CA 0.405 56.786 56.400 -0.032 0.000 0.859 59 E CB -0.544 29.192 29.700 0.059 0.000 0.812 59 E HN 0.505 nan 8.360 nan 0.000 0.492 60 L N 1.118 122.312 121.223 -0.049 0.000 2.034 60 L HA -0.222 4.118 4.340 -0.000 0.000 0.217 60 L C -0.463 176.363 176.870 -0.074 0.000 1.077 60 L CA 1.979 56.782 54.840 -0.062 0.000 0.769 60 L CB -1.928 40.092 42.059 -0.066 0.000 0.890 60 L HN 0.145 nan 8.230 nan 0.000 0.435 61 P HA -0.220 nan 4.420 nan 0.000 0.208 61 P C 2.000 179.255 177.300 -0.074 0.000 1.195 61 P CA 1.252 64.302 63.100 -0.084 0.000 0.927 61 P CB -0.039 31.589 31.700 -0.121 0.000 0.778 62 L N -0.979 120.189 121.223 -0.092 0.000 2.030 62 L HA -0.339 4.001 4.340 -0.000 0.000 0.222 62 L C 2.237 179.085 176.870 -0.036 0.000 1.082 62 L CA 2.482 57.287 54.840 -0.059 0.000 0.785 62 L CB -1.148 40.877 42.059 -0.058 0.000 0.895 62 L HN -0.019 nan 8.230 nan 0.000 0.439 63 A N -0.592 122.205 122.820 -0.038 0.000 1.865 63 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 63 A C 2.310 179.869 177.584 -0.042 0.000 1.191 63 A CA 2.809 54.828 52.037 -0.031 0.000 0.623 63 A CB -1.149 17.831 19.000 -0.033 0.000 0.826 63 A HN 0.630 nan 8.150 nan 0.000 0.444 64 T N -2.010 112.511 114.554 -0.055 0.000 2.915 64 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 64 T C 1.714 176.398 174.700 -0.028 0.000 1.071 64 T CA 1.600 63.665 62.100 -0.058 0.000 1.132 64 T CB -0.317 68.513 68.868 -0.063 0.000 0.878 64 T HN 0.634 nan 8.240 nan 0.000 0.479 65 E N 1.346 121.532 120.200 -0.022 0.000 2.023 65 E HA -0.149 4.200 4.350 -0.000 0.000 0.196 65 E C 2.525 179.130 176.600 0.009 0.000 1.003 65 E CA 1.274 57.669 56.400 -0.008 0.000 0.809 65 E CB -0.649 29.042 29.700 -0.015 0.000 0.755 65 E HN 0.633 nan 8.360 nan 0.000 0.449 66 A N 1.411 124.236 122.820 0.009 0.000 1.884 66 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 66 A C 2.305 179.925 177.584 0.060 0.000 1.197 66 A CA 1.931 53.985 52.037 0.029 0.000 0.637 66 A CB -1.021 17.995 19.000 0.026 0.000 0.827 66 A HN 0.387 nan 8.150 nan 0.000 0.450 67 L N -1.254 120.004 121.223 0.058 0.000 2.079 67 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 67 L C 3.075 180.062 176.870 0.195 0.000 1.081 67 L CA 1.209 56.129 54.840 0.134 0.000 0.752 67 L CB -0.674 41.351 42.059 -0.056 0.000 0.896 67 L HN 0.499 nan 8.230 nan 0.000 0.433 68 A N -0.241 122.636 122.820 0.095 0.000 1.898 68 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 68 A C 2.300 179.924 177.584 0.067 0.000 1.183 68 A CA 0.972 53.060 52.037 0.085 0.000 0.622 68 A CB -0.202 18.823 19.000 0.042 0.000 0.824 68 A HN 0.182 nan 8.150 nan 0.000 0.444 69 K N 0.425 120.854 120.400 0.048 0.000 2.152 69 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 69 K C 2.246 178.865 176.600 0.032 0.000 1.048 69 K CA 1.348 57.655 56.287 0.032 0.000 0.933 69 K CB -0.669 31.845 32.500 0.023 0.000 0.721 69 K HN 0.516 nan 8.250 nan 0.000 0.447 70 S N 0.099 115.830 115.700 0.053 0.000 2.402 70 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 70 S C 1.681 176.277 174.600 -0.006 0.000 1.030 70 S CA 2.100 60.321 58.200 0.035 0.000 1.003 70 S CB -0.421 62.827 63.200 0.080 0.000 0.813 70 S HN 0.556 nan 8.310 nan 0.000 0.477 71 G N 0.030 108.836 108.800 0.011 0.000 2.220 71 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.269 71 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.269 71 G C 1.061 175.907 174.900 -0.091 0.000 0.977 71 G CA 1.257 46.346 45.100 -0.019 0.000 0.634 71 G HN 1.163 nan 8.290 nan 0.000 0.539 72 K N -1.050 119.226 120.400 -0.206 0.000 2.283 72 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 72 K C 0.816 177.054 176.600 -0.603 0.000 1.048 72 K CA 1.583 57.583 56.287 -0.479 0.000 0.948 72 K CB -0.333 31.729 32.500 -0.730 0.000 0.742 72 K HN 0.752 nan 8.250 nan 0.000 0.458 73 Y N -0.575 119.720 120.300 -0.008 0.000 2.468 73 Y HA 0.334 4.884 4.550 -0.000 0.000 0.342 73 Y C 0.687 176.582 175.900 -0.009 0.000 1.021 73 Y CA -1.510 56.585 58.100 -0.010 0.000 1.079 73 Y CB 2.195 40.647 38.460 -0.013 0.000 1.226 73 Y HN 0.022 nan 8.280 nan 0.000 0.460 74 D N 1.114 121.604 120.400 0.149 0.000 2.333 74 D HA 0.310 4.950 4.640 -0.000 0.000 0.208 74 D C 0.034 176.373 176.300 0.066 0.000 0.984 74 D CA 0.762 54.808 54.000 0.076 0.000 0.873 74 D CB 0.591 41.422 40.800 0.051 0.000 0.935 74 D HN 0.537 nan 8.370 nan 0.000 0.521 75 A N -0.035 122.832 122.820 0.078 0.000 2.590 75 A HA 0.455 4.775 4.320 -0.000 0.000 0.294 75 A C -1.540 176.041 177.584 -0.004 0.000 1.046 75 A CA -0.611 51.446 52.037 0.033 0.000 0.684 75 A CB 1.205 20.215 19.000 0.016 0.000 1.279 75 A HN -0.113 nan 8.150 nan 0.000 0.415 76 V N 1.299 121.193 119.914 -0.033 0.000 2.448 76 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 76 V C -0.250 175.798 176.094 -0.077 0.000 1.025 76 V CA -0.665 61.581 62.300 -0.090 0.000 0.859 76 V CB 1.620 33.383 31.823 -0.101 0.000 0.988 76 V HN 0.767 nan 8.190 nan 0.000 0.431 77 V N 4.003 123.855 119.914 -0.103 0.000 2.383 77 V HA 0.670 4.790 4.120 -0.000 0.000 0.275 77 V C 0.557 176.571 176.094 -0.133 0.000 1.036 77 V CA -0.367 61.873 62.300 -0.099 0.000 0.889 77 V CB 1.472 33.235 31.823 -0.099 0.000 0.985 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.539 129.282 122.820 -0.127 0.000 2.253 78 A HA 0.774 5.094 4.320 -0.000 0.000 0.316 78 A C -0.921 176.536 177.584 -0.211 0.000 1.327 78 A CA -0.389 51.551 52.037 -0.161 0.000 0.917 78 A CB 0.239 19.161 19.000 -0.130 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.367 123.463 121.223 -0.212 0.000 2.307 79 L HA 0.855 5.195 4.340 -0.000 0.000 0.284 79 L C 0.611 177.369 176.870 -0.188 0.000 1.023 79 L CA 0.167 54.881 54.840 -0.210 0.000 0.810 79 L CB 1.446 43.381 42.059 -0.207 0.000 1.231 79 L HN 0.921 nan 8.230 nan 0.000 0.423 80 G N 1.073 109.765 108.800 -0.180 0.000 2.547 80 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 80 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 80 G C -1.566 173.266 174.900 -0.113 0.000 1.471 80 G CA -0.432 44.595 45.100 -0.122 0.000 0.798 80 G HN 0.361 nan 8.290 nan 0.000 0.504 81 T N -0.117 114.395 114.554 -0.069 0.000 2.861 81 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 81 T C -0.831 173.826 174.700 -0.072 0.000 1.003 81 T CA -0.347 61.719 62.100 -0.056 0.000 0.977 81 T CB 1.797 70.653 68.868 -0.021 0.000 0.996 81 T HN 0.654 nan 8.240 nan 0.000 0.448 82 V N 4.997 124.897 119.914 -0.023 0.000 2.398 82 V HA 0.453 4.573 4.120 -0.000 0.000 0.282 82 V C -0.357 175.848 176.094 0.183 0.000 1.014 82 V CA -0.722 61.587 62.300 0.014 0.000 0.838 82 V CB 0.958 32.755 31.823 -0.044 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.843 124.479 120.570 0.110 0.000 2.385 83 I HA 0.472 4.642 4.170 -0.000 0.000 0.294 83 I C 0.732 176.922 176.117 0.122 0.000 0.988 83 I CA -0.568 60.792 61.300 0.099 0.000 1.265 83 I CB 1.312 39.314 38.000 0.003 0.000 1.388 83 I HN 0.558 nan 8.210 nan 0.000 0.480 84 R N 4.154 124.568 120.500 -0.144 0.000 2.489 84 R HA 0.319 4.659 4.340 -0.000 0.000 0.287 84 R C 0.185 176.403 176.300 -0.137 0.000 1.053 84 R CA 0.154 56.010 56.100 -0.407 0.000 1.036 84 R CB 0.618 30.348 30.300 -0.951 0.000 0.966 84 R HN 0.879 nan 8.270 nan 0.000 0.432 85 G N 1.429 110.216 108.800 -0.020 0.000 2.857 85 G HA2 0.317 4.277 3.960 -0.000 0.000 0.217 85 G HA3 0.317 4.277 3.960 -0.000 0.000 0.217 85 G C 0.570 175.467 174.900 -0.004 0.000 1.357 85 G CA -0.294 44.813 45.100 0.011 0.000 1.033 85 G HN 0.677 nan 8.290 nan 0.000 0.571 86 G N -1.174 107.636 108.800 0.017 0.000 2.511 86 G HA2 0.266 4.226 3.960 -0.000 0.000 0.217 86 G HA3 0.266 4.226 3.960 -0.000 0.000 0.217 86 G C 0.959 175.878 174.900 0.030 0.000 1.133 86 G CA 1.685 46.792 45.100 0.011 0.000 0.792 86 G HN 0.957 nan 8.290 nan 0.000 0.539 87 T N -3.802 110.791 114.554 0.065 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.025 175.803 174.700 0.130 0.000 1.028 87 T CA 0.071 62.228 62.100 0.096 0.000 1.005 87 T CB 1.949 70.887 68.868 0.116 0.000 1.157 87 T HN 0.191 nan 8.240 nan 0.000 0.550 88 A N -0.496 122.407 122.820 0.138 0.000 2.276 88 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 88 A C 1.803 179.462 177.584 0.126 0.000 1.230 88 A CA 0.244 52.340 52.037 0.097 0.000 0.844 88 A CB -1.446 17.579 19.000 0.043 0.000 0.860 88 A HN 1.045 nan 8.150 nan 0.000 0.486 89 H N -0.703 118.456 119.070 0.148 0.000 2.352 89 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 89 H C 1.749 177.144 175.328 0.112 0.000 1.097 89 H CA 2.194 58.346 56.048 0.172 0.000 1.311 89 H CB -0.253 29.588 29.762 0.133 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.940 121.896 119.950 0.009 0.000 2.115 90 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 90 F C 2.439 178.147 175.800 -0.154 0.000 1.092 90 F CA 2.222 60.184 58.000 -0.065 0.000 1.245 90 F CB -0.327 38.654 39.000 -0.032 0.000 0.995 90 F HN 0.163 nan 8.300 nan 0.000 0.481 91 E N -0.543 119.511 120.200 -0.245 0.000 2.058 91 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 91 E C 1.926 178.218 176.600 -0.513 0.000 0.997 91 E CA 2.127 58.239 56.400 -0.479 0.000 0.801 91 E CB -0.485 28.849 29.700 -0.609 0.000 0.746 91 E HN 0.641 nan 8.360 nan 0.000 0.450 92 Y N -1.247 118.936 120.300 -0.195 0.000 2.420 92 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 92 Y C 2.070 177.866 175.900 -0.174 0.000 1.119 92 Y CA 0.311 58.315 58.100 -0.161 0.000 1.229 92 Y CB -0.406 37.964 38.460 -0.150 0.000 1.026 92 Y HN -0.080 nan 8.280 nan 0.000 0.554 93 V N 0.139 119.937 119.914 -0.192 0.000 2.216 93 V HA -0.307 3.813 4.120 -0.000 0.000 0.243 93 V C 2.569 178.625 176.094 -0.063 0.000 1.044 93 V CA 2.011 64.241 62.300 -0.116 0.000 0.995 93 V CB -1.415 30.265 31.823 -0.238 0.000 0.633 93 V HN 0.391 nan 8.190 nan 0.000 0.446 94 A N 0.305 122.965 122.820 -0.267 0.000 2.024 94 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 94 A C 2.286 179.811 177.584 -0.098 0.000 1.164 94 A CA 2.055 53.957 52.037 -0.224 0.000 0.643 94 A CB -1.126 17.567 19.000 -0.512 0.000 0.806 94 A HN 0.580 nan 8.150 nan 0.000 0.451 95 G N -0.595 108.137 108.800 -0.114 0.000 2.454 95 G HA2 0.117 4.077 3.960 -0.000 0.000 0.214 95 G HA3 0.117 4.077 3.960 -0.000 0.000 0.214 95 G C 1.527 176.446 174.900 0.032 0.000 1.217 95 G CA 0.919 45.995 45.100 -0.039 0.000 0.799 95 G HN 0.723 nan 8.290 nan 0.000 0.538 96 G N 0.598 109.460 108.800 0.104 0.000 2.527 96 G HA2 0.139 4.099 3.960 -0.000 0.000 0.219 96 G HA3 0.139 4.099 3.960 -0.000 0.000 0.219 96 G C 1.642 176.565 174.900 0.038 0.000 1.117 96 G CA 1.536 46.711 45.100 0.125 0.000 0.759 96 G HN 0.686 nan 8.290 nan 0.000 0.556 97 A N 0.247 123.105 122.820 0.063 0.000 1.920 97 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 97 A C 2.533 180.202 177.584 0.142 0.000 1.229 97 A CA 1.565 53.639 52.037 0.062 0.000 0.671 97 A CB -0.677 18.369 19.000 0.077 0.000 0.886 97 A HN 0.379 nan 8.150 nan 0.000 0.461 98 S N 0.635 116.437 115.700 0.171 0.000 2.359 98 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 98 S C 1.731 176.310 174.600 -0.034 0.000 1.035 98 S CA 2.100 60.342 58.200 0.070 0.000 1.018 98 S CB -0.647 62.439 63.200 -0.190 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.361 119.044 118.700 -0.029 0.000 2.250 99 N HA 0.098 4.838 4.740 -0.000 0.000 0.181 99 N C 2.042 177.539 175.510 -0.021 0.000 1.017 99 N CA 0.720 53.749 53.050 -0.035 0.000 0.866 99 N CB -0.582 37.890 38.487 -0.024 0.000 0.985 99 N HN 0.491 nan 8.380 nan 0.000 0.429 100 G N 1.743 110.532 108.800 -0.018 0.000 2.514 100 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 100 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 100 G C 1.430 176.319 174.900 -0.019 0.000 1.198 100 G CA 0.672 45.750 45.100 -0.037 0.000 0.780 100 G HN 0.124 nan 8.290 nan 0.000 0.565 101 L N 0.711 121.942 121.223 0.013 0.000 2.012 101 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 101 L C 3.467 180.351 176.870 0.023 0.000 1.073 101 L CA 1.196 56.058 54.840 0.036 0.000 0.748 101 L CB -0.483 41.647 42.059 0.119 0.000 0.891 101 L HN 0.328 nan 8.230 nan 0.000 0.431 102 A N -1.052 121.772 122.820 0.007 0.000 1.902 102 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 102 A C 2.533 180.107 177.584 -0.017 0.000 1.181 102 A CA 2.108 54.133 52.037 -0.019 0.000 0.623 102 A CB -0.711 18.252 19.000 -0.062 0.000 0.818 102 A HN 0.389 nan 8.150 nan 0.000 0.443 103 S N -0.638 115.051 115.700 -0.018 0.000 2.343 103 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 103 S C 1.944 176.538 174.600 -0.011 0.000 1.033 103 S CA 1.663 59.854 58.200 -0.016 0.000 1.014 103 S CB -0.625 62.565 63.200 -0.018 0.000 0.915 103 S HN 0.324 nan 8.310 nan 0.000 0.435 104 V N 2.491 122.399 119.914 -0.010 0.000 2.250 104 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 104 V C 2.857 178.950 176.094 -0.001 0.000 1.065 104 V CA 2.216 64.512 62.300 -0.007 0.000 1.039 104 V CB -1.499 30.318 31.823 -0.010 0.000 0.647 104 V HN 0.654 nan 8.190 nan 0.000 0.446 105 A N -0.910 121.910 122.820 0.001 0.000 1.908 105 A HA -0.355 3.965 4.320 -0.000 0.000 0.218 105 A C 2.267 179.851 177.584 0.000 0.000 1.181 105 A CA 2.408 54.447 52.037 0.003 0.000 0.627 105 A CB -0.631 18.372 19.000 0.006 0.000 0.818 105 A HN 0.679 nan 8.150 nan 0.000 0.445 106 Q N -0.766 119.032 119.800 -0.004 0.000 2.119 106 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 106 Q C 1.039 177.037 176.000 -0.004 0.000 0.972 106 Q CA 1.839 57.639 55.803 -0.006 0.000 0.847 106 Q CB -0.102 28.629 28.738 -0.010 0.000 0.903 106 Q HN 0.632 nan 8.270 nan 0.000 0.433 107 D N -0.205 120.193 120.400 -0.003 0.000 2.149 107 D HA -0.090 4.550 4.640 -0.000 0.000 0.206 107 D C 2.010 178.311 176.300 0.002 0.000 0.967 107 D CA 1.514 55.513 54.000 -0.001 0.000 0.848 107 D CB -0.282 40.517 40.800 -0.002 0.000 0.998 107 D HN 0.333 nan 8.370 nan 0.000 0.474 108 S N -0.417 115.286 115.700 0.004 0.000 2.522 108 S HA 0.142 4.612 4.470 -0.000 0.000 0.227 108 S C 1.922 176.527 174.600 0.009 0.000 0.986 108 S CA 1.022 59.227 58.200 0.009 0.000 0.929 108 S CB -0.139 63.070 63.200 0.014 0.000 0.769 108 S HN 0.331 nan 8.310 nan 0.000 0.529 109 G N 0.483 109.287 108.800 0.007 0.000 2.196 109 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.268 109 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.268 109 G C 0.151 175.058 174.900 0.010 0.000 0.975 109 G CA 0.432 45.535 45.100 0.006 0.000 0.648 109 G HN 0.804 nan 8.290 nan 0.000 0.538 110 V N 2.092 122.015 119.914 0.015 0.000 2.530 110 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 110 V C -1.453 174.650 176.094 0.016 0.000 1.048 110 V CA -1.390 60.923 62.300 0.021 0.000 0.997 110 V CB 1.282 33.124 31.823 0.032 0.000 0.987 110 V HN 0.107 nan 8.190 nan 0.000 0.477 111 P HA 0.186 nan 4.420 nan 0.000 0.267 111 P C -0.801 176.505 177.300 0.010 0.000 1.205 111 P CA 0.070 63.178 63.100 0.012 0.000 0.765 111 P CB 0.568 32.275 31.700 0.011 0.000 0.828 112 V N 2.978 122.900 119.914 0.014 0.000 2.448 112 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 112 V C 0.232 176.347 176.094 0.036 0.000 1.025 112 V CA -0.933 61.376 62.300 0.015 0.000 0.859 112 V CB 1.576 33.410 31.823 0.020 0.000 0.988 112 V HN 0.598 nan 8.190 nan 0.000 0.431 113 A N 4.372 127.206 122.820 0.022 0.000 2.276 113 A HA 0.645 4.965 4.320 -0.000 0.000 0.300 113 A C -0.639 176.985 177.584 0.067 0.000 1.235 113 A CA -0.286 51.775 52.037 0.039 0.000 0.867 113 A CB 0.053 19.053 19.000 0.000 0.000 1.137 113 A HN 0.793 nan 8.150 nan 0.000 0.527 114 F N 3.815 123.743 119.950 -0.037 0.000 2.567 114 F HA 0.459 4.986 4.527 -0.000 0.000 0.352 114 F C 1.086 176.865 175.800 -0.035 0.000 1.229 114 F CA -0.299 57.679 58.000 -0.038 0.000 1.228 114 F CB 0.266 39.246 39.000 -0.032 0.000 1.568 114 F HN 0.513 nan 8.300 nan 0.000 0.634 115 G N 4.859 113.476 108.800 -0.305 0.000 4.198 115 G HA2 0.428 4.388 3.960 -0.000 0.000 0.282 115 G HA3 0.428 4.388 3.960 -0.000 0.000 0.282 115 G C -1.041 173.607 174.900 -0.420 0.000 1.262 115 G CA -0.271 44.665 45.100 -0.273 0.000 1.473 115 G HN 0.333 nan 8.290 nan 0.000 0.624 116 V N 1.746 121.193 119.914 -0.778 0.000 2.357 116 V HA 0.354 4.474 4.120 -0.000 0.000 0.284 116 V C 0.387 176.288 176.094 -0.321 0.000 1.018 116 V CA -0.953 60.967 62.300 -0.634 0.000 0.841 116 V CB 1.463 32.733 31.823 -0.921 0.000 0.991 116 V HN 0.282 nan 8.190 nan 0.000 0.437 117 L N 4.765 125.900 121.223 -0.146 0.000 2.416 117 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 117 L C 0.491 177.381 176.870 0.033 0.000 1.161 117 L CA 0.248 55.072 54.840 -0.027 0.000 0.845 117 L CB 1.067 43.120 42.059 -0.010 0.000 1.119 117 L HN 0.823 nan 8.230 nan 0.000 0.464 118 T N -1.431 113.191 114.554 0.113 0.000 3.226 118 T HA 0.336 4.686 4.350 -0.000 0.000 0.378 118 T C -0.040 174.808 174.700 0.247 0.000 1.380 118 T CA -0.842 61.391 62.100 0.222 0.000 1.396 118 T CB 0.622 69.624 68.868 0.224 0.000 1.044 118 T HN 0.665 nan 8.240 nan 0.000 0.586 119 T N -0.817 113.846 114.554 0.181 0.000 2.937 119 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 119 T C 0.624 175.292 174.700 -0.054 0.000 1.012 119 T CA -0.834 61.303 62.100 0.062 0.000 0.997 119 T CB 1.802 70.690 68.868 0.033 0.000 1.136 119 T HN 0.140 nan 8.240 nan 0.000 0.551 120 E N 0.327 120.468 120.200 -0.099 0.000 2.307 120 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 120 E C 0.870 177.400 176.600 -0.117 0.000 0.975 120 E CA 0.401 56.697 56.400 -0.173 0.000 0.878 120 E CB 0.280 29.898 29.700 -0.136 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.738 114.924 115.700 -0.064 0.000 2.618 121 S HA 0.381 4.851 4.470 -0.000 0.000 0.277 121 S C 0.735 175.321 174.600 -0.023 0.000 1.138 121 S CA -0.710 57.463 58.200 -0.044 0.000 0.844 121 S CB 1.012 64.190 63.200 -0.037 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.223 121.780 120.570 -0.022 0.000 2.286 122 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 122 I C 2.659 178.779 176.117 0.005 0.000 1.115 122 I CA 1.769 63.062 61.300 -0.011 0.000 1.392 122 I CB -0.858 37.120 38.000 -0.036 0.000 1.065 122 I HN 0.958 nan 8.210 nan 0.000 0.418 123 E N 1.231 121.429 120.200 -0.003 0.000 2.065 123 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 123 E C 2.155 178.764 176.600 0.015 0.000 1.016 123 E CA 2.000 58.404 56.400 0.007 0.000 0.818 123 E CB -0.322 29.376 29.700 -0.002 0.000 0.749 123 E HN 0.571 nan 8.360 nan 0.000 0.453 124 Q N -0.387 119.418 119.800 0.008 0.000 2.084 124 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 124 Q C 2.300 178.314 176.000 0.024 0.000 0.978 124 Q CA 1.433 57.243 55.803 0.012 0.000 0.844 124 Q CB -0.290 28.451 28.738 0.005 0.000 0.898 124 Q HN 0.456 nan 8.270 nan 0.000 0.426 125 A N 1.313 124.150 122.820 0.028 0.000 1.908 125 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 125 A C 2.020 179.635 177.584 0.050 0.000 1.181 125 A CA 1.295 53.355 52.037 0.039 0.000 0.627 125 A CB -0.640 18.386 19.000 0.043 0.000 0.818 125 A HN 0.301 nan 8.150 nan 0.000 0.445 126 I N -0.071 120.537 120.570 0.064 0.000 2.361 126 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 126 I C 2.164 178.310 176.117 0.049 0.000 1.133 126 I CA 1.553 62.900 61.300 0.078 0.000 1.413 126 I CB -1.580 36.475 38.000 0.092 0.000 1.073 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.817 121.039 120.200 0.036 0.000 2.204 127 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 127 E C 1.945 178.558 176.600 0.021 0.000 0.989 127 E CA 0.822 57.238 56.400 0.026 0.000 0.824 127 E CB 0.020 29.732 29.700 0.020 0.000 0.756 127 E HN 0.477 nan 8.360 nan 0.000 0.477 128 R N -0.497 120.016 120.500 0.022 0.000 2.362 128 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 128 R C 0.805 177.111 176.300 0.010 0.000 0.905 128 R CA 0.216 56.326 56.100 0.016 0.000 1.067 128 R CB 0.847 31.158 30.300 0.017 0.000 1.078 128 R HN -0.074 nan 8.270 nan 0.000 0.516 129 A N 0.638 123.468 122.820 0.015 0.000 2.684 129 A HA 0.451 4.770 4.320 -0.000 0.000 0.288 129 A C 0.764 178.349 177.584 0.001 0.000 1.337 129 A CA 0.197 52.239 52.037 0.008 0.000 0.946 129 A CB 0.013 19.026 19.000 0.021 0.000 1.093 129 A HN 0.300 nan 8.150 nan 0.000 0.543 130 G N -0.669 108.132 108.800 0.002 0.000 2.245 130 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.130 130 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.130 130 G C 0.250 175.153 174.900 0.004 0.000 1.040 130 G CA 0.578 45.678 45.100 -0.002 0.000 0.713 130 G HN 1.377 nan 8.290 nan 0.000 0.488 131 T N -3.213 111.346 114.554 0.009 0.000 2.442 131 T HA 0.513 4.863 4.350 -0.000 0.000 0.196 131 T C 1.566 176.272 174.700 0.010 0.000 0.744 131 T CA 0.652 62.758 62.100 0.012 0.000 1.320 131 T CB 0.398 69.277 68.868 0.018 0.000 1.899 131 T HN 0.061 nan 8.240 nan 0.000 0.464 132 K N 1.406 121.813 120.400 0.012 0.000 2.077 132 K HA -0.058 4.262 4.320 -0.000 0.000 0.213 132 K C 1.824 178.429 176.600 0.009 0.000 1.051 132 K CA 1.810 58.103 56.287 0.010 0.000 0.929 132 K CB -0.605 31.902 32.500 0.011 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.076 123.903 122.820 0.011 0.000 2.640 133 A HA 0.419 4.739 4.320 -0.000 0.000 0.282 133 A C 0.697 178.287 177.584 0.009 0.000 1.357 133 A CA 0.333 52.376 52.037 0.010 0.000 0.946 133 A CB -0.695 18.313 19.000 0.013 0.000 1.065 133 A HN 0.437 nan 8.150 nan 0.000 0.541 134 G N 0.404 109.208 108.800 0.006 0.000 2.569 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.259 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.259 134 G C -0.224 174.677 174.900 0.001 0.000 1.263 134 G CA 0.051 45.153 45.100 0.003 0.000 0.928 134 G HN 0.843 nan 8.290 nan 0.000 0.572 135 N N 0.400 119.097 118.700 -0.003 0.000 2.617 135 N HA 0.266 5.006 4.740 -0.000 0.000 0.263 135 N C 1.097 176.599 175.510 -0.015 0.000 1.074 135 N CA -0.487 52.558 53.050 -0.010 0.000 0.841 135 N CB 1.174 39.653 38.487 -0.013 0.000 1.221 135 N HN 0.560 nan 8.380 nan 0.000 0.529 136 K N 1.126 121.516 120.400 -0.016 0.000 2.281 136 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 136 K C 1.481 178.057 176.600 -0.040 0.000 1.046 136 K CA 1.166 57.440 56.287 -0.022 0.000 0.938 136 K CB 0.077 32.563 32.500 -0.024 0.000 0.737 136 K HN 0.616 nan 8.250 nan 0.000 0.458 137 G N 1.164 109.936 108.800 -0.047 0.000 2.484 137 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 137 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 137 G C 1.606 176.477 174.900 -0.049 0.000 1.219 137 G CA 1.084 46.148 45.100 -0.061 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.459 123.258 122.820 -0.035 0.000 1.978 138 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 138 A C 2.177 179.749 177.584 -0.021 0.000 1.170 138 A CA 2.148 54.169 52.037 -0.027 0.000 0.636 138 A CB -0.451 18.537 19.000 -0.020 0.000 0.810 138 A HN 0.559 nan 8.150 nan 0.000 0.448 139 E N -0.131 120.058 120.200 -0.017 0.000 2.072 139 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 139 E C 2.128 178.723 176.600 -0.008 0.000 0.985 139 E CA 0.945 57.340 56.400 -0.008 0.000 0.801 139 E CB -0.260 29.439 29.700 -0.001 0.000 0.750 139 E HN 0.521 nan 8.360 nan 0.000 0.452 140 A N 1.316 124.125 122.820 -0.018 0.000 1.933 140 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 140 A C 2.403 179.973 177.584 -0.024 0.000 1.175 140 A CA 1.715 53.741 52.037 -0.019 0.000 0.628 140 A CB -0.750 18.221 19.000 -0.047 0.000 0.814 140 A HN 0.421 nan 8.150 nan 0.000 0.444 141 A N -0.530 122.270 122.820 -0.033 0.000 1.883 141 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 141 A C 2.041 179.614 177.584 -0.018 0.000 1.186 141 A CA 1.817 53.835 52.037 -0.032 0.000 0.624 141 A CB -0.574 18.404 19.000 -0.036 0.000 0.822 141 A HN 0.398 nan 8.150 nan 0.000 0.444 142 L N 0.367 121.583 121.223 -0.013 0.000 2.017 142 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 142 L C 3.037 179.905 176.870 -0.002 0.000 1.073 142 L CA 2.634 57.470 54.840 -0.007 0.000 0.745 142 L CB -1.401 40.655 42.059 -0.005 0.000 0.894 142 L HN 0.663 nan 8.230 nan 0.000 0.432 143 T N -3.358 111.197 114.554 0.001 0.000 2.849 143 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 143 T C 1.894 176.597 174.700 0.005 0.000 1.066 143 T CA 1.053 63.157 62.100 0.006 0.000 1.130 143 T CB -0.582 68.294 68.868 0.014 0.000 0.864 143 T HN 0.261 nan 8.240 nan 0.000 0.481 144 A N 2.246 125.066 122.820 -0.000 0.000 1.835 144 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 144 A C 2.457 180.042 177.584 0.001 0.000 1.199 144 A CA 1.582 53.618 52.037 -0.001 0.000 0.615 144 A CB -1.066 17.927 19.000 -0.012 0.000 0.838 144 A HN 0.519 nan 8.150 nan 0.000 0.444 145 L N -0.824 120.398 121.223 -0.001 0.000 1.971 145 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 145 L C 2.744 179.616 176.870 0.003 0.000 1.072 145 L CA 2.186 57.028 54.840 0.002 0.000 0.758 145 L CB -0.747 41.312 42.059 0.000 0.000 0.889 145 L HN 0.628 nan 8.230 nan 0.000 0.433 146 E N -0.265 119.937 120.200 0.003 0.000 2.097 146 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 146 E C 2.357 178.960 176.600 0.004 0.000 1.000 146 E CA 1.415 57.817 56.400 0.003 0.000 0.804 146 E CB 0.062 29.763 29.700 0.003 0.000 0.740 146 E HN 0.296 nan 8.360 nan 0.000 0.454 147 M N 0.393 119.996 119.600 0.005 0.000 2.080 147 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 147 M C 2.355 178.659 176.300 0.006 0.000 1.068 147 M CA 1.278 56.581 55.300 0.006 0.000 1.109 147 M CB -0.877 31.728 32.600 0.007 0.000 1.342 147 M HN 0.252 nan 8.290 nan 0.000 0.405 148 I N 0.639 121.214 120.570 0.008 0.000 2.113 148 I HA -0.403 3.767 4.170 -0.000 0.000 0.242 148 I C 2.005 178.126 176.117 0.007 0.000 1.064 148 I CA 1.503 62.809 61.300 0.009 0.000 1.320 148 I CB -0.694 37.313 38.000 0.011 0.000 1.028 148 I HN 0.341 nan 8.210 nan 0.000 0.406 149 N N 0.344 119.048 118.700 0.005 0.000 2.142 149 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 149 N C 1.860 177.372 175.510 0.003 0.000 1.023 149 N CA 1.049 54.101 53.050 0.004 0.000 0.852 149 N CB -0.635 37.854 38.487 0.003 0.000 0.998 149 N HN 0.155 nan 8.380 nan 0.000 0.424 150 V N 1.510 121.426 119.914 0.003 0.000 2.332 150 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 150 V C 2.321 178.416 176.094 0.002 0.000 1.055 150 V CA 1.310 63.612 62.300 0.002 0.000 1.038 150 V CB -0.533 31.291 31.823 0.002 0.000 0.651 150 V HN 0.242 nan 8.190 nan 0.000 0.450 151 L N -0.372 120.853 121.223 0.003 0.000 1.988 151 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 151 L C 2.604 179.476 176.870 0.003 0.000 1.071 151 L CA 2.006 56.848 54.840 0.003 0.000 0.744 151 L CB -0.673 41.389 42.059 0.005 0.000 0.893 151 L HN 0.266 nan 8.230 nan 0.000 0.433 152 K N 0.693 121.095 120.400 0.003 0.000 2.189 152 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 152 K C 1.403 178.004 176.600 0.002 0.000 1.046 152 K CA 1.575 57.864 56.287 0.003 0.000 0.928 152 K CB -0.136 32.366 32.500 0.003 0.000 0.720 152 K HN 0.322 nan 8.250 nan 0.000 0.458 153 A N 1.223 124.044 122.820 0.001 0.000 2.324 153 A HA 0.237 4.557 4.320 -0.000 0.000 0.240 153 A C 0.138 177.723 177.584 0.000 0.000 1.347 153 A CA 0.003 52.041 52.037 0.001 0.000 1.036 153 A CB -0.830 18.171 19.000 0.001 0.000 0.917 153 A HN 0.390 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