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_F 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 5.019 123.719 118.700 -0.001 0.000 2.524 2 N HA 0.798 5.539 4.740 0.000 0.000 0.283 2 N C -1.319 174.191 175.510 -0.001 0.000 1.142 2 N CA -0.680 52.370 53.050 -0.001 0.000 0.984 2 N CB 1.575 40.061 38.487 -0.001 0.000 1.155 2 N HN 0.635 nan 8.380 nan 0.000 0.467 3 I N 0.951 121.520 120.570 -0.001 0.000 2.730 3 I HA 0.363 4.533 4.170 0.000 0.000 0.298 3 I C -0.676 175.441 176.117 -0.000 0.000 1.089 3 I CA -1.037 60.263 61.300 -0.001 0.000 1.041 3 I CB 2.200 40.199 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.165 125.734 120.570 -0.000 0.000 2.390 4 I HA 0.342 4.512 4.170 0.000 0.000 0.283 4 I C -0.632 175.485 176.117 0.000 0.000 1.016 4 I CA -0.679 60.621 61.300 -0.000 0.000 1.151 4 I CB 1.027 39.027 38.000 -0.000 0.000 1.293 4 I HN 0.370 nan 8.210 nan 0.000 0.458 5 K N 5.568 125.968 120.400 0.000 0.000 2.274 5 K HA 0.768 5.088 4.320 0.000 0.000 0.262 5 K C -0.469 176.131 176.600 0.001 0.000 0.961 5 K CA -0.525 55.763 56.287 0.001 0.000 0.833 5 K CB 2.842 35.342 32.500 0.000 0.000 1.102 5 K HN 0.628 nan 8.250 nan 0.000 0.436 6 A N 2.790 125.611 122.820 0.001 0.000 2.256 6 A HA 0.357 4.677 4.320 0.000 0.000 0.318 6 A C -0.379 177.206 177.584 0.001 0.000 1.103 6 A CA -0.698 51.340 52.037 0.001 0.000 0.860 6 A CB 0.683 19.684 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.735 117.966 118.700 0.002 0.000 2.404 7 N HA 0.366 5.106 4.740 0.000 0.000 0.297 7 N C 0.658 176.169 175.510 0.002 0.000 1.163 7 N CA -0.053 52.998 53.050 0.001 0.000 0.864 7 N CB 1.957 40.445 38.487 0.001 0.000 1.247 7 N HN 0.484 nan 8.380 nan 0.000 0.510 8 V N -0.701 119.214 119.914 0.001 0.000 3.235 8 V HA 0.358 4.478 4.120 0.000 0.000 0.259 8 V C 0.916 177.010 176.094 0.001 0.000 1.133 8 V CA 0.211 62.512 62.300 0.001 0.000 1.128 8 V CB -0.761 31.062 31.823 -0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.729 123.550 122.820 0.001 0.000 2.450 9 A HA 0.767 5.087 4.320 0.000 0.000 0.255 9 A C 0.416 178.001 177.584 0.003 0.000 1.096 9 A CA 0.505 52.543 52.037 0.002 0.000 0.778 9 A CB -0.044 18.957 19.000 0.001 0.000 1.031 9 A HN 1.761 nan 8.150 nan 0.000 0.494 10 A N 4.671 127.493 122.820 0.004 0.000 2.770 10 A HA 0.577 4.897 4.320 0.000 0.000 0.295 10 A C -2.114 175.474 177.584 0.007 0.000 1.256 10 A CA -0.477 51.563 52.037 0.005 0.000 0.870 10 A CB 0.612 19.616 19.000 0.006 0.000 1.451 10 A HN 0.512 nan 8.150 nan 0.000 0.505 11 P HA -0.035 nan 4.420 nan 0.000 0.220 11 P C 0.247 177.552 177.300 0.008 0.000 1.152 11 P CA 1.103 64.206 63.100 0.006 0.000 0.812 11 P CB 0.270 31.973 31.700 0.005 0.000 0.792 12 D N 0.030 120.435 120.400 0.007 0.000 2.323 12 D HA 0.190 4.830 4.640 0.000 0.000 0.239 12 D C 0.773 177.079 176.300 0.009 0.000 1.129 12 D CA 0.202 54.205 54.000 0.006 0.000 0.865 12 D CB -0.149 40.653 40.800 0.003 0.000 0.913 12 D HN 0.164 nan 8.370 nan 0.000 0.517 13 A N 0.264 123.093 122.820 0.015 0.000 2.293 13 A HA 0.739 5.059 4.320 0.000 0.000 0.302 13 A C 0.571 178.178 177.584 0.038 0.000 1.119 13 A CA -0.522 51.529 52.037 0.024 0.000 0.823 13 A CB 0.634 19.648 19.000 0.024 0.000 1.097 13 A HN 0.199 nan 8.150 nan 0.000 0.491 14 R N 0.954 121.489 120.500 0.059 0.000 2.360 14 R HA 0.634 4.975 4.340 0.000 0.000 0.318 14 R C -1.251 175.165 176.300 0.194 0.000 0.950 14 R CA -0.428 55.738 56.100 0.110 0.000 0.837 14 R CB 0.760 31.105 30.300 0.074 0.000 1.165 14 R HN 0.953 nan 8.270 nan 0.000 0.458 15 V N 1.242 121.247 119.914 0.151 0.000 2.555 15 V HA 0.870 4.990 4.120 0.000 0.000 0.302 15 V C 0.206 176.258 176.094 -0.070 0.000 1.038 15 V CA -0.982 61.356 62.300 0.065 0.000 0.887 15 V CB 1.900 33.726 31.823 0.005 0.000 0.991 15 V HN 1.109 nan 8.190 nan 0.000 0.434 16 A N 5.468 128.119 122.820 -0.282 0.000 2.318 16 A HA 0.873 5.193 4.320 0.000 0.000 0.324 16 A C -0.734 176.667 177.584 -0.304 0.000 1.170 16 A CA -0.503 51.229 52.037 -0.509 0.000 0.810 16 A CB 0.591 18.946 19.000 -1.074 0.000 1.198 16 A HN 0.764 nan 8.150 nan 0.000 0.484 17 I N 2.368 122.778 120.570 -0.268 0.000 2.354 17 I HA 0.360 4.530 4.170 0.000 0.000 0.292 17 I C 0.185 176.136 176.117 -0.277 0.000 0.989 17 I CA -0.336 60.818 61.300 -0.243 0.000 1.188 17 I CB 2.236 40.097 38.000 -0.233 0.000 1.342 17 I HN 0.719 nan 8.210 nan 0.000 0.457 18 T N 4.974 119.379 114.554 -0.249 0.000 2.770 18 T HA 0.671 5.021 4.350 0.000 0.000 0.283 18 T C -0.399 174.136 174.700 -0.275 0.000 0.988 18 T CA -0.587 61.369 62.100 -0.241 0.000 0.957 18 T CB 1.310 70.080 68.868 -0.164 0.000 0.930 18 T HN 0.296 nan 8.240 nan 0.000 0.443 19 I N 2.217 122.561 120.570 -0.375 0.000 2.530 19 I HA 0.591 4.761 4.170 0.000 0.000 0.297 19 I C 0.276 176.308 176.117 -0.142 0.000 1.011 19 I CA -1.422 59.647 61.300 -0.386 0.000 1.107 19 I CB 2.033 39.535 38.000 -0.829 0.000 1.285 19 I HN 0.874 nan 8.210 nan 0.000 0.436 20 A N 5.812 128.623 122.820 -0.014 0.000 2.328 20 A HA 0.348 4.668 4.320 0.000 0.000 0.284 20 A C 1.143 178.917 177.584 0.317 0.000 1.160 20 A CA -0.563 51.565 52.037 0.151 0.000 0.818 20 A CB 0.397 19.469 19.000 0.120 0.000 1.087 20 A HN 0.925 nan 8.150 nan 0.000 0.504 21 R N 2.451 123.209 120.500 0.431 0.000 2.153 21 R HA 0.011 4.351 4.340 0.000 0.000 0.218 21 R C 0.129 176.651 176.300 0.370 0.000 1.072 21 R CA 0.232 56.602 56.100 0.450 0.000 0.990 21 R CB -0.184 30.280 30.300 0.274 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.838 123.880 119.950 0.154 0.000 2.602 22 F HA 0.044 4.571 4.527 0.000 0.000 0.385 22 F C 0.102 175.979 175.800 0.129 0.000 1.063 22 F CA 0.054 58.126 58.000 0.121 0.000 1.233 22 F CB -0.120 38.946 39.000 0.110 0.000 1.067 22 F HN 0.296 nan 8.300 nan 0.000 0.564 23 N N 2.615 121.651 118.700 0.561 0.000 2.882 23 N HA -0.273 4.467 4.740 0.000 0.000 0.249 23 N C 1.372 177.036 175.510 0.257 0.000 1.079 23 N CA 1.199 54.396 53.050 0.244 0.000 0.800 23 N CB -1.327 37.159 38.487 -0.002 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.826 119.151 119.800 0.296 0.000 2.234 24 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 24 Q C 1.794 177.931 176.000 0.228 0.000 0.980 24 Q CA 1.423 57.390 55.803 0.273 0.000 0.869 24 Q CB -0.500 28.389 28.738 0.251 0.000 0.912 24 Q HN 0.461 nan 8.270 nan 0.000 0.436 25 F N 0.983 120.997 119.950 0.107 0.000 2.147 25 F HA -0.213 4.315 4.527 0.000 0.000 0.301 25 F C 1.571 177.409 175.800 0.064 0.000 1.084 25 F CA 1.653 59.698 58.000 0.076 0.000 1.268 25 F CB 0.045 39.083 39.000 0.064 0.000 1.009 25 F HN 0.110 nan 8.300 nan 0.000 0.486 26 I N -0.648 120.087 120.570 0.274 0.000 2.729 26 I HA -0.176 3.994 4.170 0.000 0.000 0.256 26 I C 1.888 178.044 176.117 0.065 0.000 1.115 26 I CA 0.413 61.806 61.300 0.155 0.000 1.446 26 I CB -0.469 37.635 38.000 0.173 0.000 1.176 26 I HN -0.031 nan 8.210 nan 0.000 0.446 27 N N 1.162 119.919 118.700 0.094 0.000 2.258 27 N HA -0.204 4.536 4.740 0.000 0.000 0.187 27 N C 1.278 176.823 175.510 0.058 0.000 1.012 27 N CA 1.302 54.390 53.050 0.063 0.000 0.870 27 N CB -0.447 38.104 38.487 0.107 0.000 0.977 27 N HN 0.330 nan 8.380 nan 0.000 0.434 28 D N 0.093 120.547 120.400 0.089 0.000 2.092 28 D HA -0.108 4.532 4.640 0.000 0.000 0.193 28 D C 1.882 178.186 176.300 0.006 0.000 0.994 28 D CA 0.933 54.982 54.000 0.081 0.000 0.828 28 D CB -0.406 40.412 40.800 0.031 0.000 0.963 28 D HN 0.106 nan 8.370 nan 0.000 0.450 29 S N -0.341 115.336 115.700 -0.038 0.000 2.382 29 S HA -0.117 4.353 4.470 0.000 0.000 0.228 29 S C 1.921 176.501 174.600 -0.032 0.000 1.027 29 S CA 0.320 58.494 58.200 -0.044 0.000 0.991 29 S CB -0.242 62.924 63.200 -0.058 0.000 0.823 29 S HN 0.041 nan 8.310 nan 0.000 0.469 30 L N 1.305 122.510 121.223 -0.030 0.000 2.013 30 L HA -0.064 4.276 4.340 0.000 0.000 0.212 30 L C 2.210 179.042 176.870 -0.064 0.000 1.073 30 L CA 1.502 56.315 54.840 -0.046 0.000 0.753 30 L CB -1.063 40.963 42.059 -0.055 0.000 0.890 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 L N -0.463 120.720 121.223 -0.068 0.000 1.948 31 L HA -0.210 4.130 4.340 0.000 0.000 0.212 31 L C 2.194 179.033 176.870 -0.051 0.000 1.074 31 L CA 1.883 56.672 54.840 -0.085 0.000 0.753 31 L CB -1.269 40.738 42.059 -0.085 0.000 0.888 31 L HN 0.299 nan 8.230 nan 0.000 0.432 32 D N -0.169 120.215 120.400 -0.025 0.000 2.242 32 D HA -0.252 4.389 4.640 0.000 0.000 0.190 32 D C 2.029 178.314 176.300 -0.025 0.000 1.012 32 D CA 1.704 55.693 54.000 -0.018 0.000 0.875 32 D CB -0.836 39.955 40.800 -0.016 0.000 0.922 32 D HN 0.570 nan 8.370 nan 0.000 0.448 33 G N 0.565 109.347 108.800 -0.030 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 1.756 176.636 174.900 -0.032 0.000 1.183 33 G CA 1.867 46.950 45.100 -0.028 0.000 0.776 33 G HN 0.467 nan 8.290 nan 0.000 0.552 34 A N 0.140 122.933 122.820 -0.045 0.000 1.865 34 A HA 0.010 4.330 4.320 0.000 0.000 0.217 34 A C 2.654 180.212 177.584 -0.044 0.000 1.191 34 A CA 2.352 54.358 52.037 -0.051 0.000 0.623 34 A CB -0.851 18.104 19.000 -0.076 0.000 0.826 34 A HN 0.367 nan 8.150 nan 0.000 0.444 35 V N 0.710 120.597 119.914 -0.045 0.000 2.231 35 V HA -0.344 3.776 4.120 0.000 0.000 0.248 35 V C 2.340 178.421 176.094 -0.021 0.000 1.054 35 V CA 2.689 64.969 62.300 -0.033 0.000 1.015 35 V CB -1.227 30.580 31.823 -0.025 0.000 0.638 35 V HN 0.783 nan 8.190 nan 0.000 0.444 36 D N 0.378 120.767 120.400 -0.018 0.000 2.106 36 D HA -0.222 4.418 4.640 0.000 0.000 0.191 36 D C 2.070 178.363 176.300 -0.012 0.000 0.997 36 D CA 1.856 55.849 54.000 -0.012 0.000 0.834 36 D CB -0.266 40.527 40.800 -0.011 0.000 0.956 36 D HN 0.401 nan 8.370 nan 0.000 0.448 37 A N 0.412 123.223 122.820 -0.016 0.000 1.859 37 A HA -0.232 4.088 4.320 0.000 0.000 0.218 37 A C 2.447 180.024 177.584 -0.012 0.000 1.209 37 A CA 1.977 54.005 52.037 -0.014 0.000 0.639 37 A CB -1.307 17.683 19.000 -0.018 0.000 0.835 37 A HN 0.424 nan 8.150 nan 0.000 0.450 38 L N -0.655 120.559 121.223 -0.016 0.000 1.963 38 L HA -0.288 4.052 4.340 0.000 0.000 0.220 38 L C 3.140 180.006 176.870 -0.007 0.000 1.076 38 L CA 2.550 57.383 54.840 -0.013 0.000 0.772 38 L CB -1.252 40.797 42.059 -0.018 0.000 0.892 38 L HN 0.774 nan 8.230 nan 0.000 0.435 39 T N -1.880 112.671 114.554 -0.006 0.000 2.590 39 T HA -0.295 4.055 4.350 0.000 0.000 0.257 39 T C 1.936 176.635 174.700 -0.002 0.000 1.080 39 T CA 1.339 63.438 62.100 -0.002 0.000 1.180 39 T CB -0.562 68.305 68.868 -0.001 0.000 0.865 39 T HN 0.257 nan 8.240 nan 0.000 0.403 40 R N 0.379 120.878 120.500 -0.003 0.000 2.117 40 R HA -0.079 4.262 4.340 0.000 0.000 0.243 40 R C 2.279 178.578 176.300 -0.002 0.000 1.143 40 R CA 1.764 57.862 56.100 -0.002 0.000 0.968 40 R CB -0.281 30.017 30.300 -0.003 0.000 0.863 40 R HN 0.478 nan 8.270 nan 0.000 0.444 41 I N -0.833 119.735 120.570 -0.003 0.000 2.685 41 I HA 0.066 4.236 4.170 0.000 0.000 0.251 41 I C 2.223 178.339 176.117 -0.002 0.000 1.102 41 I CA 1.292 62.590 61.300 -0.003 0.000 1.442 41 I CB -1.147 36.851 38.000 -0.004 0.000 1.194 41 I HN 0.354 nan 8.210 nan 0.000 0.448 42 G N -0.388 108.411 108.800 -0.002 0.000 2.985 42 G HA2 -0.063 3.897 3.960 0.000 0.000 0.209 42 G HA3 -0.063 3.897 3.960 0.000 0.000 0.209 42 G C 0.801 175.702 174.900 0.001 0.000 1.165 42 G CA 0.117 45.217 45.100 -0.001 0.000 0.776 42 G HN 0.359 nan 8.290 nan 0.000 0.541 43 Q N -1.508 118.293 119.800 0.001 0.000 2.489 43 Q HA -0.164 4.177 4.340 0.000 0.000 0.259 43 Q C 0.359 176.361 176.000 0.004 0.000 0.934 43 Q CA 0.372 56.177 55.803 0.002 0.000 1.131 43 Q CB -2.186 26.553 28.738 0.003 0.000 1.472 43 Q HN 0.274 nan 8.270 nan 0.000 0.560 44 V N 1.324 121.240 119.914 0.004 0.000 2.521 44 V HA 0.104 4.224 4.120 0.000 0.000 0.286 44 V C 0.872 176.972 176.094 0.009 0.000 1.034 44 V CA -0.180 62.125 62.300 0.008 0.000 1.045 44 V CB 1.232 33.060 31.823 0.008 0.000 0.974 44 V HN 0.029 nan 8.190 nan 0.000 0.480 45 K N 4.687 125.094 120.400 0.012 0.000 2.379 45 K HA 0.060 4.381 4.320 0.000 0.000 0.284 45 K C 1.030 177.639 176.600 0.016 0.000 1.044 45 K CA -0.098 56.196 56.287 0.012 0.000 0.974 45 K CB 0.670 33.177 32.500 0.011 0.000 0.962 45 K HN 0.847 nan 8.250 nan 0.000 0.474 46 D N 1.940 122.349 120.400 0.014 0.000 2.358 46 D HA -0.123 4.517 4.640 0.000 0.000 0.241 46 D C 0.023 176.336 176.300 0.023 0.000 1.094 46 D CA 0.263 54.272 54.000 0.016 0.000 0.907 46 D CB 0.019 40.827 40.800 0.012 0.000 0.893 46 D HN 0.568 nan 8.370 nan 0.000 0.528 47 D N -1.142 119.273 120.400 0.025 0.000 2.398 47 D HA -0.003 4.637 4.640 0.000 0.000 0.210 47 D C 1.038 177.363 176.300 0.043 0.000 1.094 47 D CA -0.337 53.682 54.000 0.031 0.000 0.839 47 D CB -0.035 40.780 40.800 0.024 0.000 0.963 47 D HN -0.117 nan 8.370 nan 0.000 0.506 48 N N 0.329 119.055 118.700 0.044 0.000 2.299 48 N HA 0.160 4.900 4.740 0.000 0.000 0.187 48 N C -0.066 175.498 175.510 0.090 0.000 1.099 48 N CA 0.066 53.155 53.050 0.065 0.000 0.867 48 N CB 1.107 39.623 38.487 0.048 0.000 0.974 48 N HN 0.333 nan 8.380 nan 0.000 0.477 49 I N 1.528 122.132 120.570 0.056 0.000 2.325 49 I HA 0.076 4.246 4.170 0.000 0.000 0.291 49 I C 0.398 176.534 176.117 0.032 0.000 1.019 49 I CA -0.208 61.111 61.300 0.031 0.000 1.302 49 I CB 1.176 39.178 38.000 0.004 0.000 1.401 49 I HN -0.103 nan 8.210 nan 0.000 0.485 50 T N 4.350 118.906 114.554 0.003 0.000 2.841 50 T HA 0.660 5.010 4.350 0.000 0.000 0.283 50 T C -0.793 173.839 174.700 -0.114 0.000 1.000 50 T CA -0.636 61.456 62.100 -0.013 0.000 0.977 50 T CB 1.792 70.704 68.868 0.073 0.000 0.979 50 T HN 0.186 nan 8.240 nan 0.000 0.446 51 V N 4.156 124.021 119.914 -0.082 0.000 2.444 51 V HA 0.552 4.672 4.120 0.000 0.000 0.294 51 V C -0.493 175.519 176.094 -0.136 0.000 1.022 51 V CA -0.710 61.494 62.300 -0.159 0.000 0.850 51 V CB 1.771 33.508 31.823 -0.143 0.000 0.992 51 V HN 0.908 nan 8.190 nan 0.000 0.426 52 V N 4.328 124.114 119.914 -0.213 0.000 2.350 52 V HA 0.385 4.505 4.120 0.000 0.000 0.285 52 V C -0.852 175.160 176.094 -0.137 0.000 1.014 52 V CA -0.793 61.448 62.300 -0.099 0.000 0.831 52 V CB 1.315 33.092 31.823 -0.077 0.000 1.000 52 V HN 0.890 nan 8.190 nan 0.000 0.433 53 W N 5.050 126.342 121.300 -0.012 0.000 2.388 53 W HA 0.550 5.210 4.660 0.000 0.000 0.308 53 W C 0.269 176.793 176.519 0.008 0.000 1.263 53 W CA -0.473 56.873 57.345 0.000 0.000 1.286 53 W CB 1.161 30.626 29.460 0.008 0.000 1.294 53 W HN 0.533 nan 8.180 nan 0.000 0.493 54 V N 3.105 123.134 119.914 0.191 0.000 2.834 54 V HA 0.524 4.645 4.120 0.000 0.000 0.313 54 V C -1.499 174.712 176.094 0.195 0.000 1.060 54 V CA -2.313 60.079 62.300 0.153 0.000 0.989 54 V CB 1.591 33.464 31.823 0.083 0.000 1.041 54 V HN 0.314 nan 8.190 nan 0.000 0.459 55 P HA 0.056 nan 4.420 nan 0.000 0.210 55 P C 0.754 178.190 177.300 0.226 0.000 1.191 55 P CA 1.594 64.794 63.100 0.167 0.000 0.917 55 P CB -0.040 31.731 31.700 0.118 0.000 0.778 56 G N -1.799 107.138 108.800 0.229 0.000 2.488 56 G HA2 0.433 4.393 3.960 0.000 0.000 0.318 56 G HA3 0.433 4.393 3.960 0.000 0.000 0.318 56 G C 1.007 176.036 174.900 0.216 0.000 1.188 56 G CA 0.143 45.420 45.100 0.294 0.000 0.944 56 G HN 0.218 nan 8.290 nan 0.000 0.495 57 A N -0.464 122.469 122.820 0.188 0.000 2.014 57 A HA -0.015 4.305 4.320 0.000 0.000 0.218 57 A C 1.893 179.550 177.584 0.122 0.000 1.163 57 A CA 1.316 53.411 52.037 0.097 0.000 0.652 57 A CB -0.601 18.418 19.000 0.032 0.000 0.808 57 A HN 0.749 nan 8.150 nan 0.000 0.449 58 Y N 1.490 121.816 120.300 0.044 0.000 2.403 58 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 58 Y C 1.898 177.818 175.900 0.034 0.000 1.143 58 Y CA 1.807 59.926 58.100 0.032 0.000 1.257 58 Y CB 0.124 38.615 38.460 0.052 0.000 0.984 58 Y HN 0.432 nan 8.280 nan 0.000 0.550 59 E N -0.160 120.065 120.200 0.041 0.000 2.299 59 E HA -0.085 4.265 4.350 0.000 0.000 0.193 59 E C 2.357 178.917 176.600 -0.066 0.000 0.998 59 E CA 0.439 56.817 56.400 -0.036 0.000 0.851 59 E CB -0.559 29.176 29.700 0.057 0.000 0.795 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.096 122.291 121.223 -0.047 0.000 2.054 60 L HA -0.227 4.114 4.340 0.000 0.000 0.220 60 L C -0.446 176.381 176.870 -0.071 0.000 1.081 60 L CA 2.024 56.828 54.840 -0.059 0.000 0.780 60 L CB -1.946 40.075 42.059 -0.063 0.000 0.893 60 L HN 0.143 nan 8.230 nan 0.000 0.438 61 P HA -0.228 nan 4.420 nan 0.000 0.210 61 P C 2.001 179.258 177.300 -0.072 0.000 1.185 61 P CA 1.303 64.355 63.100 -0.080 0.000 0.924 61 P CB -0.046 31.584 31.700 -0.117 0.000 0.786 62 L N -1.078 120.092 121.223 -0.090 0.000 2.034 62 L HA -0.331 4.010 4.340 0.000 0.000 0.217 62 L C 2.218 179.067 176.870 -0.035 0.000 1.077 62 L CA 2.424 57.229 54.840 -0.058 0.000 0.769 62 L CB -1.088 40.936 42.059 -0.058 0.000 0.890 62 L HN -0.017 nan 8.230 nan 0.000 0.435 63 A N -0.649 122.149 122.820 -0.037 0.000 1.858 63 A HA -0.264 4.057 4.320 0.000 0.000 0.216 63 A C 2.317 179.877 177.584 -0.039 0.000 1.190 63 A CA 2.544 54.563 52.037 -0.029 0.000 0.617 63 A CB -1.067 17.914 19.000 -0.032 0.000 0.827 63 A HN 0.612 nan 8.150 nan 0.000 0.443 64 T N -1.838 112.685 114.554 -0.052 0.000 2.867 64 T HA -0.152 4.198 4.350 0.000 0.000 0.268 64 T C 1.725 176.411 174.700 -0.023 0.000 1.057 64 T CA 1.638 63.706 62.100 -0.053 0.000 1.136 64 T CB -0.328 68.505 68.868 -0.059 0.000 0.874 64 T HN 0.633 nan 8.240 nan 0.000 0.466 65 E N 1.323 121.512 120.200 -0.019 0.000 2.038 65 E HA -0.132 4.218 4.350 0.000 0.000 0.195 65 E C 2.519 179.126 176.600 0.011 0.000 1.000 65 E CA 1.209 57.606 56.400 -0.005 0.000 0.803 65 E CB -0.646 29.046 29.700 -0.014 0.000 0.750 65 E HN 0.634 nan 8.360 nan 0.000 0.448 66 A N 1.492 124.318 122.820 0.011 0.000 1.884 66 A HA -0.243 4.077 4.320 0.000 0.000 0.219 66 A C 2.306 179.927 177.584 0.063 0.000 1.197 66 A CA 1.972 54.027 52.037 0.030 0.000 0.637 66 A CB -1.054 17.963 19.000 0.027 0.000 0.827 66 A HN 0.385 nan 8.150 nan 0.000 0.450 67 L N -1.240 120.023 121.223 0.067 0.000 2.042 67 L HA -0.224 4.117 4.340 0.000 0.000 0.210 67 L C 3.080 180.072 176.870 0.203 0.000 1.076 67 L CA 1.244 56.177 54.840 0.154 0.000 0.749 67 L CB -0.676 41.374 42.059 -0.015 0.000 0.893 67 L HN 0.498 nan 8.230 nan 0.000 0.432 68 A N -0.287 122.594 122.820 0.102 0.000 1.897 68 A HA -0.120 4.201 4.320 0.000 0.000 0.215 68 A C 2.295 179.917 177.584 0.064 0.000 1.181 68 A CA 0.983 53.073 52.037 0.088 0.000 0.620 68 A CB -0.204 18.823 19.000 0.045 0.000 0.821 68 A HN 0.189 nan 8.150 nan 0.000 0.443 69 K N 0.408 120.836 120.400 0.046 0.000 2.147 69 K HA -0.122 4.198 4.320 0.000 0.000 0.205 69 K C 2.225 178.842 176.600 0.028 0.000 1.049 69 K CA 1.315 57.620 56.287 0.030 0.000 0.936 69 K CB -0.602 31.912 32.500 0.022 0.000 0.722 69 K HN 0.516 nan 8.250 nan 0.000 0.446 70 S N 0.135 115.863 115.700 0.047 0.000 2.419 70 S HA -0.154 4.316 4.470 0.000 0.000 0.235 70 S C 1.678 176.268 174.600 -0.016 0.000 1.019 70 S CA 1.971 60.186 58.200 0.025 0.000 0.982 70 S CB -0.416 62.823 63.200 0.064 0.000 0.789 70 S HN 0.548 nan 8.310 nan 0.000 0.490 71 G N 0.109 108.910 108.800 0.001 0.000 2.228 71 G HA2 -0.416 3.544 3.960 0.000 0.000 0.270 71 G HA3 -0.416 3.544 3.960 0.000 0.000 0.270 71 G C 1.061 175.901 174.900 -0.099 0.000 0.976 71 G CA 1.281 46.365 45.100 -0.026 0.000 0.636 71 G HN 1.152 nan 8.290 nan 0.000 0.542 72 K N -1.069 119.199 120.400 -0.220 0.000 2.283 72 K HA 0.341 4.661 4.320 0.000 0.000 0.202 72 K C 0.811 177.043 176.600 -0.613 0.000 1.048 72 K CA 1.570 57.569 56.287 -0.479 0.000 0.948 72 K CB -0.330 31.744 32.500 -0.709 0.000 0.742 72 K HN 0.749 nan 8.250 nan 0.000 0.458 73 Y N -0.513 119.782 120.300 -0.008 0.000 2.468 73 Y HA 0.332 4.882 4.550 0.000 0.000 0.342 73 Y C 0.672 176.567 175.900 -0.010 0.000 1.021 73 Y CA -1.539 56.555 58.100 -0.010 0.000 1.079 73 Y CB 2.151 40.603 38.460 -0.014 0.000 1.226 73 Y HN 0.021 nan 8.280 nan 0.000 0.460 74 D N 1.179 121.667 120.400 0.147 0.000 2.333 74 D HA 0.291 4.931 4.640 0.000 0.000 0.208 74 D C 0.057 176.396 176.300 0.064 0.000 0.984 74 D CA 0.785 54.830 54.000 0.075 0.000 0.873 74 D CB 0.544 41.374 40.800 0.050 0.000 0.935 74 D HN 0.541 nan 8.370 nan 0.000 0.521 75 A N -0.077 122.789 122.820 0.077 0.000 2.590 75 A HA 0.454 4.774 4.320 0.000 0.000 0.294 75 A C -1.531 176.051 177.584 -0.004 0.000 1.046 75 A CA -0.613 51.444 52.037 0.033 0.000 0.684 75 A CB 1.223 20.233 19.000 0.016 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.348 121.242 119.914 -0.033 0.000 2.448 76 V HA 0.542 4.662 4.120 0.000 0.000 0.295 76 V C -0.249 175.798 176.094 -0.078 0.000 1.025 76 V CA -0.653 61.593 62.300 -0.090 0.000 0.859 76 V CB 1.611 33.376 31.823 -0.097 0.000 0.988 76 V HN 0.766 nan 8.190 nan 0.000 0.431 77 V N 4.021 123.872 119.914 -0.106 0.000 2.407 77 V HA 0.687 4.807 4.120 0.000 0.000 0.278 77 V C 0.537 176.552 176.094 -0.133 0.000 1.037 77 V CA -0.364 61.876 62.300 -0.100 0.000 0.900 77 V CB 1.521 33.283 31.823 -0.101 0.000 0.983 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.436 129.180 122.820 -0.127 0.000 2.258 78 A HA 0.790 5.110 4.320 0.000 0.000 0.316 78 A C -0.985 176.472 177.584 -0.212 0.000 1.279 78 A CA -0.393 51.547 52.037 -0.161 0.000 0.876 78 A CB 0.327 19.248 19.000 -0.132 0.000 1.170 78 A HN 0.605 nan 8.150 nan 0.000 0.520 79 L N 2.337 123.433 121.223 -0.211 0.000 2.322 79 L HA 0.867 5.207 4.340 0.000 0.000 0.281 79 L C 0.576 177.336 176.870 -0.184 0.000 1.014 79 L CA 0.174 54.889 54.840 -0.208 0.000 0.815 79 L CB 1.506 43.441 42.059 -0.206 0.000 1.247 79 L HN 0.955 nan 8.230 nan 0.000 0.421 80 G N 1.053 109.748 108.800 -0.175 0.000 2.523 80 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 80 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 80 G C -1.588 173.247 174.900 -0.109 0.000 1.450 80 G CA -0.444 44.586 45.100 -0.117 0.000 0.790 80 G HN 0.352 nan 8.290 nan 0.000 0.496 81 T N -0.066 114.448 114.554 -0.066 0.000 2.861 81 T HA 0.602 4.952 4.350 0.000 0.000 0.287 81 T C -0.821 173.837 174.700 -0.070 0.000 1.003 81 T CA -0.337 61.731 62.100 -0.053 0.000 0.977 81 T CB 1.767 70.623 68.868 -0.020 0.000 0.996 81 T HN 0.647 nan 8.240 nan 0.000 0.448 82 V N 5.189 125.089 119.914 -0.022 0.000 2.357 82 V HA 0.454 4.574 4.120 0.000 0.000 0.281 82 V C -0.270 175.936 176.094 0.186 0.000 1.015 82 V CA -0.738 61.571 62.300 0.015 0.000 0.827 82 V CB 0.930 32.723 31.823 -0.050 0.000 1.018 82 V HN 0.786 nan 8.190 nan 0.000 0.432 83 I N 3.823 124.461 120.570 0.114 0.000 2.396 83 I HA 0.465 4.636 4.170 0.000 0.000 0.292 83 I C 0.741 176.934 176.117 0.127 0.000 0.999 83 I CA -0.553 60.809 61.300 0.103 0.000 1.310 83 I CB 1.223 39.225 38.000 0.004 0.000 1.404 83 I HN 0.556 nan 8.210 nan 0.000 0.496 84 R N 4.004 124.410 120.500 -0.155 0.000 2.489 84 R HA 0.339 4.679 4.340 0.000 0.000 0.287 84 R C 0.171 176.387 176.300 -0.140 0.000 1.053 84 R CA 0.128 55.975 56.100 -0.422 0.000 1.036 84 R CB 0.643 30.384 30.300 -0.932 0.000 0.966 84 R HN 0.882 nan 8.270 nan 0.000 0.432 85 G N 1.406 110.191 108.800 -0.025 0.000 2.990 85 G HA2 0.314 4.274 3.960 0.000 0.000 0.208 85 G HA3 0.314 4.274 3.960 0.000 0.000 0.208 85 G C 0.577 175.474 174.900 -0.006 0.000 1.334 85 G CA -0.299 44.806 45.100 0.008 0.000 1.024 85 G HN 0.679 nan 8.290 nan 0.000 0.574 86 G N -1.153 107.656 108.800 0.015 0.000 2.484 86 G HA2 0.254 4.215 3.960 0.000 0.000 0.218 86 G HA3 0.254 4.215 3.960 0.000 0.000 0.218 86 G C 0.976 175.894 174.900 0.029 0.000 1.130 86 G CA 1.734 46.840 45.100 0.010 0.000 0.784 86 G HN 0.962 nan 8.290 nan 0.000 0.543 87 T N -3.840 110.753 114.554 0.064 0.000 2.919 87 T HA 0.633 4.983 4.350 0.000 0.000 0.282 87 T C 1.067 175.844 174.700 0.128 0.000 1.020 87 T CA 0.089 62.245 62.100 0.094 0.000 0.994 87 T CB 1.922 70.859 68.868 0.115 0.000 1.180 87 T HN 0.195 nan 8.240 nan 0.000 0.566 88 A N -0.610 122.293 122.820 0.139 0.000 2.276 88 A HA 0.095 4.415 4.320 0.000 0.000 0.212 88 A C 1.835 179.497 177.584 0.131 0.000 1.230 88 A CA 0.302 52.399 52.037 0.100 0.000 0.844 88 A CB -1.441 17.586 19.000 0.044 0.000 0.860 88 A HN 1.047 nan 8.150 nan 0.000 0.486 89 H N -0.667 118.493 119.070 0.151 0.000 2.353 89 H HA -0.246 4.310 4.556 0.000 0.000 0.298 89 H C 1.750 177.149 175.328 0.118 0.000 1.103 89 H CA 2.233 58.385 56.048 0.173 0.000 1.293 89 H CB -0.264 29.577 29.762 0.132 0.000 1.372 89 H HN 0.612 nan 8.280 nan 0.000 0.501 90 F N 1.908 121.864 119.950 0.010 0.000 2.115 90 F HA -0.266 4.262 4.527 0.000 0.000 0.300 90 F C 2.434 178.142 175.800 -0.154 0.000 1.092 90 F CA 2.190 60.152 58.000 -0.065 0.000 1.245 90 F CB -0.333 38.649 39.000 -0.030 0.000 0.995 90 F HN 0.160 nan 8.300 nan 0.000 0.481 91 E N -0.539 119.528 120.200 -0.221 0.000 2.077 91 E HA -0.219 4.131 4.350 0.000 0.000 0.193 91 E C 1.942 178.240 176.600 -0.503 0.000 0.989 91 E CA 2.084 58.208 56.400 -0.459 0.000 0.800 91 E CB -0.489 28.854 29.700 -0.595 0.000 0.746 91 E HN 0.635 nan 8.360 nan 0.000 0.452 92 Y N -1.182 119.005 120.300 -0.188 0.000 2.365 92 Y HA -0.008 4.543 4.550 0.000 0.000 0.293 92 Y C 2.091 177.886 175.900 -0.176 0.000 1.119 92 Y CA 0.360 58.364 58.100 -0.161 0.000 1.203 92 Y CB -0.446 37.924 38.460 -0.151 0.000 1.026 92 Y HN -0.076 nan 8.280 nan 0.000 0.549 93 V N 0.094 119.891 119.914 -0.195 0.000 2.229 93 V HA -0.304 3.816 4.120 0.000 0.000 0.243 93 V C 2.578 178.635 176.094 -0.062 0.000 1.042 93 V CA 1.967 64.194 62.300 -0.121 0.000 1.000 93 V CB -1.415 30.262 31.823 -0.243 0.000 0.637 93 V HN 0.395 nan 8.190 nan 0.000 0.446 94 A N 0.362 123.022 122.820 -0.266 0.000 1.978 94 A HA -0.123 4.197 4.320 0.000 0.000 0.220 94 A C 2.311 179.836 177.584 -0.097 0.000 1.170 94 A CA 2.144 54.044 52.037 -0.228 0.000 0.636 94 A CB -1.201 17.482 19.000 -0.529 0.000 0.810 94 A HN 0.577 nan 8.150 nan 0.000 0.448 95 G N -0.629 108.102 108.800 -0.115 0.000 2.454 95 G HA2 0.093 4.053 3.960 0.000 0.000 0.214 95 G HA3 0.093 4.053 3.960 0.000 0.000 0.214 95 G C 1.533 176.454 174.900 0.035 0.000 1.217 95 G CA 0.982 46.059 45.100 -0.037 0.000 0.799 95 G HN 0.751 nan 8.290 nan 0.000 0.538 96 G N 0.562 109.427 108.800 0.108 0.000 2.535 96 G HA2 0.152 4.112 3.960 0.000 0.000 0.218 96 G HA3 0.152 4.112 3.960 0.000 0.000 0.218 96 G C 1.660 176.591 174.900 0.051 0.000 1.122 96 G CA 1.513 46.693 45.100 0.133 0.000 0.769 96 G HN 0.686 nan 8.290 nan 0.000 0.549 97 A N 0.305 123.170 122.820 0.075 0.000 1.901 97 A HA 0.229 4.549 4.320 0.000 0.000 0.210 97 A C 2.542 180.218 177.584 0.153 0.000 1.208 97 A CA 1.594 53.674 52.037 0.072 0.000 0.644 97 A CB -0.711 18.340 19.000 0.086 0.000 0.863 97 A HN 0.380 nan 8.150 nan 0.000 0.454 98 S N 0.650 116.461 115.700 0.186 0.000 2.359 98 S HA -0.244 4.226 4.470 0.000 0.000 0.224 98 S C 1.756 176.338 174.600 -0.030 0.000 1.035 98 S CA 2.136 60.382 58.200 0.077 0.000 1.018 98 S CB -0.672 62.415 63.200 -0.188 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.442 119.126 118.700 -0.026 0.000 2.171 99 N HA 0.083 4.823 4.740 0.000 0.000 0.184 99 N C 2.057 177.557 175.510 -0.017 0.000 1.021 99 N CA 0.767 53.798 53.050 -0.032 0.000 0.854 99 N CB -0.641 37.834 38.487 -0.021 0.000 0.994 99 N HN 0.495 nan 8.380 nan 0.000 0.426 100 G N 1.871 110.664 108.800 -0.013 0.000 2.586 100 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 100 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 100 G C 1.420 176.312 174.900 -0.013 0.000 1.216 100 G CA 0.749 45.831 45.100 -0.031 0.000 0.786 100 G HN 0.130 nan 8.290 nan 0.000 0.583 101 L N 0.751 121.985 121.223 0.019 0.000 2.013 101 L HA -0.151 4.189 4.340 0.000 0.000 0.212 101 L C 3.473 180.359 176.870 0.027 0.000 1.073 101 L CA 1.290 56.155 54.840 0.041 0.000 0.753 101 L CB -0.514 41.620 42.059 0.126 0.000 0.890 101 L HN 0.339 nan 8.230 nan 0.000 0.432 102 A N -1.114 121.713 122.820 0.011 0.000 1.933 102 A HA -0.242 4.078 4.320 0.000 0.000 0.218 102 A C 2.531 180.106 177.584 -0.015 0.000 1.175 102 A CA 2.099 54.126 52.037 -0.017 0.000 0.628 102 A CB -0.679 18.285 19.000 -0.060 0.000 0.814 102 A HN 0.394 nan 8.150 nan 0.000 0.444 103 S N -0.654 115.037 115.700 -0.016 0.000 2.348 103 S HA -0.140 4.330 4.470 0.000 0.000 0.221 103 S C 1.944 176.538 174.600 -0.009 0.000 1.033 103 S CA 1.626 59.818 58.200 -0.014 0.000 1.010 103 S CB -0.594 62.596 63.200 -0.016 0.000 0.891 103 S HN 0.317 nan 8.310 nan 0.000 0.442 104 V N 2.461 122.370 119.914 -0.008 0.000 2.250 104 V HA -0.285 3.835 4.120 0.000 0.000 0.250 104 V C 2.846 178.940 176.094 0.000 0.000 1.060 104 V CA 2.153 64.450 62.300 -0.005 0.000 1.030 104 V CB -1.464 30.354 31.823 -0.007 0.000 0.643 104 V HN 0.643 nan 8.190 nan 0.000 0.445 105 A N -0.809 122.013 122.820 0.002 0.000 1.883 105 A HA -0.352 3.968 4.320 0.000 0.000 0.217 105 A C 2.272 179.856 177.584 0.001 0.000 1.186 105 A CA 2.383 54.423 52.037 0.005 0.000 0.624 105 A CB -0.641 18.364 19.000 0.007 0.000 0.822 105 A HN 0.670 nan 8.150 nan 0.000 0.444 106 Q N -0.739 119.059 119.800 -0.003 0.000 2.124 106 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 106 Q C 1.036 177.034 176.000 -0.003 0.000 0.977 106 Q CA 1.893 57.693 55.803 -0.005 0.000 0.850 106 Q CB -0.128 28.604 28.738 -0.009 0.000 0.901 106 Q HN 0.627 nan 8.270 nan 0.000 0.429 107 D N -0.190 120.209 120.400 -0.002 0.000 2.162 107 D HA -0.087 4.553 4.640 0.000 0.000 0.205 107 D C 2.013 178.314 176.300 0.002 0.000 0.964 107 D CA 1.489 55.488 54.000 -0.001 0.000 0.847 107 D CB -0.216 40.583 40.800 -0.002 0.000 0.988 107 D HN 0.345 nan 8.370 nan 0.000 0.480 108 S N -0.540 115.163 115.700 0.004 0.000 2.496 108 S HA 0.171 4.641 4.470 0.000 0.000 0.224 108 S C 1.916 176.522 174.600 0.009 0.000 0.996 108 S CA 0.975 59.180 58.200 0.009 0.000 0.927 108 S CB -0.008 63.201 63.200 0.014 0.000 0.774 108 S HN 0.318 nan 8.310 nan 0.000 0.524 109 G N 0.528 109.332 108.800 0.007 0.000 2.196 109 G HA2 -0.273 3.687 3.960 0.000 0.000 0.268 109 G HA3 -0.273 3.687 3.960 0.000 0.000 0.268 109 G C 0.141 175.047 174.900 0.010 0.000 0.975 109 G CA 0.377 45.481 45.100 0.007 0.000 0.648 109 G HN 0.804 nan 8.290 nan 0.000 0.538 110 V N 1.936 121.859 119.914 0.015 0.000 2.583 110 V HA 0.403 4.523 4.120 0.000 0.000 0.287 110 V C -1.484 174.620 176.094 0.016 0.000 1.051 110 V CA -1.399 60.913 62.300 0.021 0.000 1.010 110 V CB 1.289 33.132 31.823 0.033 0.000 0.988 110 V HN 0.109 nan 8.190 nan 0.000 0.478 111 P HA 0.198 nan 4.420 nan 0.000 0.271 111 P C -0.827 176.480 177.300 0.011 0.000 1.220 111 P CA 0.060 63.168 63.100 0.012 0.000 0.768 111 P CB 0.578 32.285 31.700 0.012 0.000 0.848 112 V N 3.192 123.115 119.914 0.015 0.000 2.409 112 V HA 0.598 4.719 4.120 0.000 0.000 0.291 112 V C 0.233 176.350 176.094 0.038 0.000 1.020 112 V CA -0.910 61.400 62.300 0.017 0.000 0.848 112 V CB 1.530 33.366 31.823 0.022 0.000 0.990 112 V HN 0.591 nan 8.190 nan 0.000 0.430 113 A N 4.516 127.350 122.820 0.023 0.000 2.276 113 A HA 0.655 4.975 4.320 0.000 0.000 0.300 113 A C -0.661 176.961 177.584 0.064 0.000 1.235 113 A CA -0.291 51.770 52.037 0.039 0.000 0.867 113 A CB 0.088 19.087 19.000 -0.001 0.000 1.137 113 A HN 0.795 nan 8.150 nan 0.000 0.527 114 F N 3.795 123.723 119.950 -0.036 0.000 2.567 114 F HA 0.468 4.996 4.527 0.000 0.000 0.352 114 F C 1.069 176.849 175.800 -0.034 0.000 1.229 114 F CA -0.284 57.694 58.000 -0.037 0.000 1.228 114 F CB 0.317 39.298 39.000 -0.032 0.000 1.568 114 F HN 0.514 nan 8.300 nan 0.000 0.634 115 G N 5.015 113.634 108.800 -0.300 0.000 4.198 115 G HA2 0.431 4.392 3.960 0.000 0.000 0.282 115 G HA3 0.431 4.392 3.960 0.000 0.000 0.282 115 G C -1.066 173.586 174.900 -0.414 0.000 1.262 115 G CA -0.277 44.664 45.100 -0.265 0.000 1.473 115 G HN 0.344 nan 8.290 nan 0.000 0.624 116 V N 1.698 121.152 119.914 -0.766 0.000 2.357 116 V HA 0.367 4.487 4.120 0.000 0.000 0.284 116 V C 0.386 176.292 176.094 -0.312 0.000 1.018 116 V CA -0.971 60.951 62.300 -0.630 0.000 0.841 116 V CB 1.439 32.705 31.823 -0.927 0.000 0.991 116 V HN 0.279 nan 8.190 nan 0.000 0.437 117 L N 4.661 125.799 121.223 -0.141 0.000 2.426 117 L HA 0.428 4.768 4.340 0.000 0.000 0.271 117 L C 0.503 177.393 176.870 0.033 0.000 1.169 117 L CA 0.216 55.042 54.840 -0.023 0.000 0.836 117 L CB 1.066 43.121 42.059 -0.007 0.000 1.112 117 L HN 0.831 nan 8.230 nan 0.000 0.465 118 T N -1.522 113.099 114.554 0.113 0.000 3.209 118 T HA 0.357 4.707 4.350 0.000 0.000 0.366 118 T C -0.081 174.772 174.700 0.254 0.000 1.293 118 T CA -0.837 61.396 62.100 0.221 0.000 1.417 118 T CB 0.666 69.665 68.868 0.217 0.000 1.013 118 T HN 0.678 nan 8.240 nan 0.000 0.572 119 T N -0.793 113.876 114.554 0.192 0.000 2.919 119 T HA 0.590 4.941 4.350 0.000 0.000 0.282 119 T C 0.519 175.189 174.700 -0.051 0.000 1.020 119 T CA -0.827 61.313 62.100 0.066 0.000 0.994 119 T CB 1.886 70.775 68.868 0.036 0.000 1.180 119 T HN 0.138 nan 8.240 nan 0.000 0.566 120 E N 0.228 120.372 120.200 -0.093 0.000 2.307 120 E HA 0.182 4.532 4.350 0.000 0.000 0.195 120 E C 0.814 177.345 176.600 -0.116 0.000 0.975 120 E CA 0.364 56.662 56.400 -0.170 0.000 0.878 120 E CB 0.409 30.028 29.700 -0.134 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.703 114.959 115.700 -0.063 0.000 2.618 121 S HA 0.379 4.850 4.470 0.000 0.000 0.277 121 S C 0.749 175.336 174.600 -0.022 0.000 1.138 121 S CA -0.699 57.475 58.200 -0.044 0.000 0.844 121 S CB 0.992 64.170 63.200 -0.036 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.167 121.724 120.570 -0.022 0.000 2.286 122 I HA -0.057 4.114 4.170 0.000 0.000 0.248 122 I C 2.654 178.774 176.117 0.005 0.000 1.115 122 I CA 1.750 63.043 61.300 -0.012 0.000 1.392 122 I CB -0.885 37.093 38.000 -0.036 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.211 121.410 120.200 -0.003 0.000 2.086 123 E HA -0.297 4.053 4.350 0.000 0.000 0.200 123 E C 2.149 178.758 176.600 0.015 0.000 1.012 123 E CA 1.936 58.340 56.400 0.007 0.000 0.812 123 E CB -0.298 29.401 29.700 -0.002 0.000 0.743 123 E HN 0.579 nan 8.360 nan 0.000 0.453 124 Q N -0.431 119.374 119.800 0.008 0.000 2.079 124 Q HA -0.088 4.253 4.340 0.000 0.000 0.200 124 Q C 2.287 178.302 176.000 0.024 0.000 0.974 124 Q CA 1.356 57.167 55.803 0.013 0.000 0.840 124 Q CB -0.257 28.485 28.738 0.006 0.000 0.898 124 Q HN 0.446 nan 8.270 nan 0.000 0.430 125 A N 1.390 124.227 122.820 0.029 0.000 1.883 125 A HA -0.194 4.126 4.320 0.000 0.000 0.217 125 A C 2.025 179.639 177.584 0.051 0.000 1.186 125 A CA 1.303 53.364 52.037 0.040 0.000 0.624 125 A CB -0.676 18.351 19.000 0.044 0.000 0.822 125 A HN 0.308 nan 8.150 nan 0.000 0.444 126 I N -0.060 120.550 120.570 0.065 0.000 2.335 126 I HA -0.243 3.927 4.170 0.000 0.000 0.251 126 I C 2.158 178.304 176.117 0.049 0.000 1.129 126 I CA 1.615 62.962 61.300 0.078 0.000 1.402 126 I CB -1.571 36.486 38.000 0.094 0.000 1.069 126 I HN 0.481 nan 8.210 nan 0.000 0.424 127 E N 0.845 121.067 120.200 0.036 0.000 2.150 127 E HA -0.155 4.195 4.350 0.000 0.000 0.193 127 E C 2.002 178.615 176.600 0.022 0.000 0.985 127 E CA 0.837 57.253 56.400 0.026 0.000 0.814 127 E CB 0.017 29.729 29.700 0.021 0.000 0.752 127 E HN 0.487 nan 8.360 nan 0.000 0.466 128 R N -0.482 120.032 120.500 0.023 0.000 2.362 128 R HA 0.219 4.559 4.340 0.000 0.000 0.227 128 R C 0.891 177.197 176.300 0.010 0.000 0.905 128 R CA 0.251 56.361 56.100 0.016 0.000 1.067 128 R CB 0.800 31.111 30.300 0.019 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.620 123.450 122.820 0.016 0.000 2.684 129 A HA 0.441 4.761 4.320 0.000 0.000 0.288 129 A C 0.759 178.344 177.584 0.001 0.000 1.337 129 A CA 0.230 52.271 52.037 0.008 0.000 0.946 129 A CB 0.044 19.056 19.000 0.021 0.000 1.093 129 A HN 0.301 nan 8.150 nan 0.000 0.543 130 G N -0.708 108.094 108.800 0.002 0.000 2.245 130 G HA2 -0.011 3.949 3.960 0.000 0.000 0.130 130 G HA3 -0.011 3.949 3.960 0.000 0.000 0.130 130 G C 0.237 175.140 174.900 0.004 0.000 1.040 130 G CA 0.569 45.668 45.100 -0.001 0.000 0.713 130 G HN 1.369 nan 8.290 nan 0.000 0.488 131 T N -3.236 111.323 114.554 0.010 0.000 2.442 131 T HA 0.508 4.858 4.350 0.000 0.000 0.196 131 T C 1.563 176.269 174.700 0.010 0.000 0.744 131 T CA 0.663 62.770 62.100 0.012 0.000 1.320 131 T CB 0.406 69.285 68.868 0.019 0.000 1.899 131 T HN 0.057 nan 8.240 nan 0.000 0.464 132 K N 1.389 121.797 120.400 0.012 0.000 2.077 132 K HA -0.047 4.273 4.320 0.000 0.000 0.213 132 K C 1.856 178.462 176.600 0.009 0.000 1.051 132 K CA 1.795 58.089 56.287 0.010 0.000 0.929 132 K CB -0.605 31.901 32.500 0.011 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.062 123.888 122.820 0.011 0.000 2.640 133 A HA 0.411 4.731 4.320 0.000 0.000 0.282 133 A C 0.708 178.297 177.584 0.009 0.000 1.357 133 A CA 0.367 52.410 52.037 0.011 0.000 0.946 133 A CB -0.688 18.320 19.000 0.014 0.000 1.065 133 A HN 0.442 nan 8.150 nan 0.000 0.541 134 G N 0.376 109.180 108.800 0.007 0.000 2.562 134 G HA2 -0.249 3.711 3.960 0.000 0.000 0.250 134 G HA3 -0.249 3.711 3.960 0.000 0.000 0.250 134 G C -0.227 174.673 174.900 0.001 0.000 1.269 134 G CA 0.045 45.147 45.100 0.004 0.000 0.919 134 G HN 0.826 nan 8.290 nan 0.000 0.574 135 N N 0.464 119.163 118.700 -0.003 0.000 2.617 135 N HA 0.264 5.004 4.740 0.000 0.000 0.263 135 N C 1.102 176.603 175.510 -0.014 0.000 1.074 135 N CA -0.470 52.574 53.050 -0.009 0.000 0.841 135 N CB 1.109 39.588 38.487 -0.013 0.000 1.221 135 N HN 0.559 nan 8.380 nan 0.000 0.529 136 K N 0.973 121.364 120.400 -0.015 0.000 2.362 136 K HA -0.100 4.220 4.320 0.000 0.000 0.202 136 K C 1.462 178.039 176.600 -0.038 0.000 1.045 136 K CA 1.151 57.426 56.287 -0.020 0.000 0.936 136 K CB 0.100 32.587 32.500 -0.022 0.000 0.747 136 K HN 0.601 nan 8.250 nan 0.000 0.467 137 G N 1.082 109.855 108.800 -0.045 0.000 2.464 137 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 137 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 137 G C 1.609 176.480 174.900 -0.048 0.000 1.218 137 G CA 0.973 46.038 45.100 -0.059 0.000 0.794 137 G HN 0.357 nan 8.290 nan 0.000 0.542 138 A N 0.514 123.313 122.820 -0.035 0.000 1.972 138 A HA -0.049 4.271 4.320 0.000 0.000 0.219 138 A C 2.167 179.739 177.584 -0.021 0.000 1.169 138 A CA 2.105 54.126 52.037 -0.027 0.000 0.635 138 A CB -0.448 18.541 19.000 -0.020 0.000 0.810 138 A HN 0.540 nan 8.150 nan 0.000 0.446 139 E N -0.104 120.086 120.200 -0.017 0.000 2.072 139 E HA -0.096 4.254 4.350 0.000 0.000 0.191 139 E C 2.106 178.701 176.600 -0.008 0.000 0.985 139 E CA 0.978 57.373 56.400 -0.008 0.000 0.801 139 E CB -0.252 29.448 29.700 -0.001 0.000 0.750 139 E HN 0.525 nan 8.360 nan 0.000 0.452 140 A N 1.243 124.052 122.820 -0.018 0.000 1.930 140 A HA -0.036 4.284 4.320 0.000 0.000 0.217 140 A C 2.396 179.966 177.584 -0.024 0.000 1.175 140 A CA 1.607 53.633 52.037 -0.019 0.000 0.627 140 A CB -0.708 18.265 19.000 -0.046 0.000 0.815 140 A HN 0.415 nan 8.150 nan 0.000 0.443 141 A N -0.480 122.320 122.820 -0.033 0.000 1.883 141 A HA -0.061 4.260 4.320 0.000 0.000 0.217 141 A C 2.033 179.606 177.584 -0.019 0.000 1.186 141 A CA 1.808 53.825 52.037 -0.033 0.000 0.624 141 A CB -0.569 18.408 19.000 -0.037 0.000 0.822 141 A HN 0.394 nan 8.150 nan 0.000 0.444 142 L N 0.382 121.597 121.223 -0.013 0.000 2.017 142 L HA -0.137 4.203 4.340 0.000 0.000 0.208 142 L C 3.026 179.895 176.870 -0.002 0.000 1.073 142 L CA 2.612 57.447 54.840 -0.007 0.000 0.745 142 L CB -1.393 40.663 42.059 -0.005 0.000 0.894 142 L HN 0.664 nan 8.230 nan 0.000 0.432 143 T N -3.392 111.162 114.554 0.001 0.000 2.849 143 T HA -0.171 4.179 4.350 0.000 0.000 0.270 143 T C 1.885 176.588 174.700 0.005 0.000 1.066 143 T CA 1.059 63.163 62.100 0.006 0.000 1.130 143 T CB -0.554 68.323 68.868 0.014 0.000 0.864 143 T HN 0.261 nan 8.240 nan 0.000 0.481 144 A N 2.203 125.023 122.820 -0.000 0.000 1.845 144 A HA 0.136 4.456 4.320 0.000 0.000 0.215 144 A C 2.445 180.030 177.584 0.001 0.000 1.195 144 A CA 1.494 53.530 52.037 -0.002 0.000 0.616 144 A CB -1.018 17.974 19.000 -0.013 0.000 0.832 144 A HN 0.517 nan 8.150 nan 0.000 0.443 145 L N -0.780 120.443 121.223 -0.001 0.000 1.971 145 L HA -0.295 4.045 4.340 0.000 0.000 0.215 145 L C 2.732 179.603 176.870 0.003 0.000 1.072 145 L CA 2.224 57.066 54.840 0.002 0.000 0.758 145 L CB -0.809 41.250 42.059 -0.000 0.000 0.889 145 L HN 0.627 nan 8.230 nan 0.000 0.433 146 E N -0.243 119.959 120.200 0.003 0.000 2.114 146 E HA -0.291 4.059 4.350 0.000 0.000 0.199 146 E C 2.353 178.955 176.600 0.004 0.000 1.008 146 E CA 1.553 57.955 56.400 0.003 0.000 0.810 146 E CB 0.034 29.735 29.700 0.003 0.000 0.739 146 E HN 0.287 nan 8.360 nan 0.000 0.456 147 M N 0.372 119.975 119.600 0.005 0.000 2.108 147 M HA -0.168 4.313 4.480 0.000 0.000 0.261 147 M C 2.332 178.636 176.300 0.006 0.000 1.066 147 M CA 1.266 56.570 55.300 0.006 0.000 1.107 147 M CB -0.846 31.758 32.600 0.007 0.000 1.356 147 M HN 0.262 nan 8.290 nan 0.000 0.406 148 I N 0.589 121.164 120.570 0.008 0.000 2.113 148 I HA -0.397 3.774 4.170 0.000 0.000 0.242 148 I C 1.990 178.112 176.117 0.007 0.000 1.064 148 I CA 1.475 62.781 61.300 0.009 0.000 1.320 148 I CB -0.688 37.319 38.000 0.011 0.000 1.028 148 I HN 0.331 nan 8.210 nan 0.000 0.406 149 N N 0.420 119.123 118.700 0.005 0.000 2.142 149 N HA -0.114 4.627 4.740 0.000 0.000 0.186 149 N C 1.865 177.377 175.510 0.003 0.000 1.023 149 N CA 1.073 54.125 53.050 0.004 0.000 0.852 149 N CB -0.698 37.791 38.487 0.003 0.000 0.998 149 N HN 0.153 nan 8.380 nan 0.000 0.424 150 V N 1.536 121.452 119.914 0.003 0.000 2.324 150 V HA -0.206 3.914 4.120 0.000 0.000 0.250 150 V C 2.325 178.420 176.094 0.002 0.000 1.060 150 V CA 1.342 63.644 62.300 0.002 0.000 1.042 150 V CB -0.556 31.268 31.823 0.002 0.000 0.650 150 V HN 0.245 nan 8.190 nan 0.000 0.450 151 L N -0.404 120.821 121.223 0.003 0.000 1.988 151 L HA -0.182 4.159 4.340 0.000 0.000 0.207 151 L C 2.611 179.482 176.870 0.003 0.000 1.071 151 L CA 2.029 56.870 54.840 0.003 0.000 0.744 151 L CB -0.675 41.387 42.059 0.005 0.000 0.893 151 L HN 0.265 nan 8.230 nan 0.000 0.433 152 K N 0.681 121.083 120.400 0.003 0.000 2.144 152 K HA -0.231 4.089 4.320 0.000 0.000 0.209 152 K C 1.395 177.996 176.600 0.002 0.000 1.047 152 K CA 1.574 57.863 56.287 0.003 0.000 0.927 152 K CB -0.141 32.361 32.500 0.003 0.000 0.716 152 K HN 0.320 nan 8.250 nan 0.000 0.454 153 A N 1.260 124.081 122.820 0.001 0.000 2.324 153 A HA 0.233 4.553 4.320 0.000 0.000 0.240 153 A C 0.101 177.685 177.584 0.000 0.000 1.347 153 A CA 0.053 52.090 52.037 0.001 0.000 1.036 153 A CB -0.868 18.132 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