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_6 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 5.076 123.776 118.700 -0.001 0.000 2.509 2 N HA 0.802 5.542 4.740 -0.000 0.000 0.287 2 N C -1.364 174.146 175.510 -0.001 0.000 1.121 2 N CA -0.710 52.340 53.050 -0.001 0.000 0.977 2 N CB 1.639 40.125 38.487 -0.001 0.000 1.167 2 N HN 0.640 nan 8.380 nan 0.000 0.476 3 I N 1.164 121.734 120.570 -0.001 0.000 2.730 3 I HA 0.361 4.531 4.170 -0.000 0.000 0.298 3 I C -0.657 175.460 176.117 -0.000 0.000 1.089 3 I CA -1.020 60.280 61.300 -0.001 0.000 1.041 3 I CB 2.170 40.170 38.000 -0.000 0.000 1.235 3 I HN 0.517 nan 8.210 nan 0.000 0.423 4 I N 5.437 126.007 120.570 -0.000 0.000 2.390 4 I HA 0.334 4.504 4.170 -0.000 0.000 0.283 4 I C -0.608 175.509 176.117 0.000 0.000 1.016 4 I CA -0.673 60.627 61.300 -0.000 0.000 1.151 4 I CB 1.022 39.022 38.000 -0.000 0.000 1.293 4 I HN 0.373 nan 8.210 nan 0.000 0.458 5 K N 5.650 126.050 120.400 0.000 0.000 2.307 5 K HA 0.751 5.071 4.320 -0.000 0.000 0.263 5 K C -0.455 176.146 176.600 0.001 0.000 0.973 5 K CA -0.489 55.798 56.287 0.001 0.000 0.846 5 K CB 2.804 35.305 32.500 0.001 0.000 1.100 5 K HN 0.627 nan 8.250 nan 0.000 0.438 6 A N 2.876 125.697 122.820 0.001 0.000 2.256 6 A HA 0.359 4.679 4.320 -0.000 0.000 0.318 6 A C -0.350 177.235 177.584 0.002 0.000 1.103 6 A CA -0.691 51.347 52.037 0.002 0.000 0.860 6 A CB 0.676 19.677 19.000 0.002 0.000 1.182 6 A HN 0.866 nan 8.150 nan 0.000 0.501 7 N N -0.835 117.866 118.700 0.002 0.000 2.432 7 N HA 0.365 5.105 4.740 -0.000 0.000 0.292 7 N C 0.688 176.199 175.510 0.002 0.000 1.193 7 N CA -0.044 53.007 53.050 0.002 0.000 0.878 7 N CB 1.956 40.444 38.487 0.001 0.000 1.252 7 N HN 0.474 nan 8.380 nan 0.000 0.520 8 V N -0.740 119.175 119.914 0.001 0.000 3.235 8 V HA 0.344 4.464 4.120 -0.000 0.000 0.259 8 V C 0.937 177.032 176.094 0.001 0.000 1.133 8 V CA 0.269 62.570 62.300 0.001 0.000 1.128 8 V CB -0.800 31.024 31.823 0.000 0.000 0.757 8 V HN 0.593 nan 8.190 nan 0.000 0.469 9 A N 0.745 123.566 122.820 0.002 0.000 2.454 9 A HA 0.762 5.082 4.320 -0.000 0.000 0.260 9 A C 0.406 177.992 177.584 0.003 0.000 1.106 9 A CA 0.511 52.549 52.037 0.002 0.000 0.780 9 A CB -0.093 18.908 19.000 0.002 0.000 1.044 9 A HN 1.706 nan 8.150 nan 0.000 0.498 10 A N 4.836 127.659 122.820 0.004 0.000 3.044 10 A HA 0.589 4.909 4.320 -0.000 0.000 0.289 10 A C -2.094 175.495 177.584 0.007 0.000 1.236 10 A CA -0.542 51.498 52.037 0.005 0.000 0.871 10 A CB 0.650 19.654 19.000 0.007 0.000 1.424 10 A HN 0.512 nan 8.150 nan 0.000 0.564 11 P HA -0.038 nan 4.420 nan 0.000 0.220 11 P C 0.255 177.560 177.300 0.008 0.000 1.152 11 P CA 1.084 64.188 63.100 0.007 0.000 0.812 11 P CB 0.271 31.974 31.700 0.005 0.000 0.792 12 D N 0.027 120.430 120.400 0.007 0.000 2.338 12 D HA 0.173 4.813 4.640 -0.000 0.000 0.239 12 D C 0.804 177.109 176.300 0.009 0.000 1.095 12 D CA 0.222 54.226 54.000 0.006 0.000 0.888 12 D CB -0.156 40.645 40.800 0.002 0.000 0.899 12 D HN 0.163 nan 8.370 nan 0.000 0.525 13 A N 0.311 123.140 122.820 0.014 0.000 2.302 13 A HA 0.722 5.042 4.320 -0.000 0.000 0.285 13 A C 0.597 178.203 177.584 0.037 0.000 1.105 13 A CA -0.489 51.562 52.037 0.024 0.000 0.816 13 A CB 0.590 19.604 19.000 0.025 0.000 1.067 13 A HN 0.203 nan 8.150 nan 0.000 0.489 14 R N 0.957 121.492 120.500 0.058 0.000 2.409 14 R HA 0.639 4.979 4.340 -0.000 0.000 0.313 14 R C -1.277 175.142 176.300 0.198 0.000 0.953 14 R CA -0.427 55.738 56.100 0.108 0.000 0.849 14 R CB 0.819 31.157 30.300 0.063 0.000 1.171 14 R HN 0.953 nan 8.270 nan 0.000 0.458 15 V N 1.219 121.232 119.914 0.165 0.000 2.628 15 V HA 0.877 4.997 4.120 -0.000 0.000 0.306 15 V C 0.117 176.185 176.094 -0.045 0.000 1.045 15 V CA -0.947 61.400 62.300 0.079 0.000 0.905 15 V CB 1.938 33.769 31.823 0.014 0.000 0.997 15 V HN 1.126 nan 8.190 nan 0.000 0.436 16 A N 5.415 128.075 122.820 -0.266 0.000 2.318 16 A HA 0.883 5.203 4.320 -0.000 0.000 0.324 16 A C -0.771 176.633 177.584 -0.300 0.000 1.170 16 A CA -0.513 51.227 52.037 -0.494 0.000 0.810 16 A CB 0.655 19.020 19.000 -1.058 0.000 1.198 16 A HN 0.757 nan 8.150 nan 0.000 0.484 17 I N 2.293 122.705 120.570 -0.264 0.000 2.354 17 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 17 I C 0.149 176.099 176.117 -0.278 0.000 0.989 17 I CA -0.348 60.807 61.300 -0.241 0.000 1.188 17 I CB 2.245 40.108 38.000 -0.229 0.000 1.342 17 I HN 0.714 nan 8.210 nan 0.000 0.457 18 T N 4.916 119.319 114.554 -0.251 0.000 2.770 18 T HA 0.665 5.015 4.350 -0.000 0.000 0.283 18 T C -0.396 174.138 174.700 -0.278 0.000 0.988 18 T CA -0.589 61.364 62.100 -0.246 0.000 0.957 18 T CB 1.319 70.085 68.868 -0.170 0.000 0.930 18 T HN 0.293 nan 8.240 nan 0.000 0.443 19 I N 2.280 122.620 120.570 -0.382 0.000 2.530 19 I HA 0.584 4.754 4.170 -0.000 0.000 0.297 19 I C 0.313 176.340 176.117 -0.149 0.000 1.011 19 I CA -1.386 59.679 61.300 -0.391 0.000 1.107 19 I CB 1.985 39.477 38.000 -0.846 0.000 1.285 19 I HN 0.873 nan 8.210 nan 0.000 0.436 20 A N 5.972 128.780 122.820 -0.020 0.000 2.328 20 A HA 0.340 4.660 4.320 -0.000 0.000 0.284 20 A C 1.158 178.926 177.584 0.306 0.000 1.160 20 A CA -0.566 51.558 52.037 0.144 0.000 0.818 20 A CB 0.377 19.447 19.000 0.117 0.000 1.087 20 A HN 0.924 nan 8.150 nan 0.000 0.504 21 R N 2.482 123.236 120.500 0.423 0.000 2.153 21 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 21 R C 0.100 176.621 176.300 0.368 0.000 1.072 21 R CA 0.213 56.584 56.100 0.451 0.000 0.990 21 R CB -0.181 30.291 30.300 0.287 0.000 0.889 21 R HN 0.462 nan 8.270 nan 0.000 0.452 22 F N 3.826 123.868 119.950 0.153 0.000 2.602 22 F HA 0.035 4.562 4.527 0.000 0.000 0.385 22 F C 0.116 175.994 175.800 0.129 0.000 1.063 22 F CA 0.104 58.177 58.000 0.120 0.000 1.233 22 F CB -0.108 38.958 39.000 0.110 0.000 1.067 22 F HN 0.299 nan 8.300 nan 0.000 0.564 23 N N 2.525 121.574 118.700 0.582 0.000 2.882 23 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 23 N C 1.407 177.075 175.510 0.263 0.000 1.079 23 N CA 1.195 54.402 53.050 0.262 0.000 0.800 23 N CB -1.330 37.167 38.487 0.016 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.701 119.277 119.800 0.297 0.000 2.234 24 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 24 Q C 1.793 177.933 176.000 0.233 0.000 0.980 24 Q CA 1.528 57.496 55.803 0.275 0.000 0.869 24 Q CB -0.541 28.348 28.738 0.251 0.000 0.912 24 Q HN 0.466 nan 8.270 nan 0.000 0.436 25 F N 0.916 120.930 119.950 0.107 0.000 2.184 25 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 25 F C 1.566 177.405 175.800 0.065 0.000 1.076 25 F CA 1.668 59.713 58.000 0.076 0.000 1.295 25 F CB 0.047 39.086 39.000 0.064 0.000 1.026 25 F HN 0.116 nan 8.300 nan 0.000 0.494 26 I N -0.703 120.035 120.570 0.281 0.000 2.729 26 I HA -0.168 4.002 4.170 -0.000 0.000 0.256 26 I C 1.871 178.030 176.117 0.070 0.000 1.115 26 I CA 0.372 61.770 61.300 0.162 0.000 1.446 26 I CB -0.447 37.659 38.000 0.177 0.000 1.176 26 I HN -0.038 nan 8.210 nan 0.000 0.446 27 N N 1.139 119.898 118.700 0.099 0.000 2.272 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 27 N C 1.272 176.821 175.510 0.064 0.000 1.014 27 N CA 1.285 54.376 53.050 0.068 0.000 0.870 27 N CB -0.418 38.135 38.487 0.111 0.000 0.975 27 N HN 0.323 nan 8.380 nan 0.000 0.433 28 D N 0.032 120.490 120.400 0.096 0.000 2.104 28 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 28 D C 1.879 178.186 176.300 0.011 0.000 0.994 28 D CA 0.896 54.949 54.000 0.087 0.000 0.830 28 D CB -0.384 40.438 40.800 0.036 0.000 0.959 28 D HN 0.103 nan 8.370 nan 0.000 0.452 29 S N -0.355 115.325 115.700 -0.034 0.000 2.383 29 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 29 S C 1.903 176.485 174.600 -0.029 0.000 1.026 29 S CA 0.297 58.473 58.200 -0.041 0.000 0.981 29 S CB -0.213 62.954 63.200 -0.055 0.000 0.818 29 S HN 0.036 nan 8.310 nan 0.000 0.472 30 L N 1.329 122.536 121.223 -0.027 0.000 2.012 30 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 30 L C 2.202 179.036 176.870 -0.060 0.000 1.073 30 L CA 1.470 56.284 54.840 -0.043 0.000 0.748 30 L CB -1.067 40.961 42.059 -0.052 0.000 0.891 30 L HN 0.364 nan 8.230 nan 0.000 0.431 31 L N -0.382 120.804 121.223 -0.062 0.000 1.948 31 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 31 L C 2.189 179.031 176.870 -0.046 0.000 1.074 31 L CA 1.925 56.718 54.840 -0.078 0.000 0.753 31 L CB -1.292 40.723 42.059 -0.073 0.000 0.888 31 L HN 0.303 nan 8.230 nan 0.000 0.432 32 D N -0.195 120.192 120.400 -0.021 0.000 2.248 32 D HA -0.245 4.395 4.640 -0.000 0.000 0.191 32 D C 2.027 178.314 176.300 -0.022 0.000 1.013 32 D CA 1.640 55.631 54.000 -0.015 0.000 0.883 32 D CB -0.794 39.998 40.800 -0.013 0.000 0.915 32 D HN 0.583 nan 8.370 nan 0.000 0.448 33 G N 0.556 109.340 108.800 -0.028 0.000 2.433 33 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 33 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 33 G C 1.755 176.637 174.900 -0.030 0.000 1.186 33 G CA 1.753 46.837 45.100 -0.026 0.000 0.779 33 G HN 0.460 nan 8.290 nan 0.000 0.543 34 A N 0.223 123.017 122.820 -0.043 0.000 1.865 34 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 34 A C 2.654 180.213 177.584 -0.041 0.000 1.191 34 A CA 2.426 54.434 52.037 -0.049 0.000 0.623 34 A CB -0.902 18.055 19.000 -0.073 0.000 0.826 34 A HN 0.387 nan 8.150 nan 0.000 0.444 35 V N 0.730 120.618 119.914 -0.042 0.000 2.231 35 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 35 V C 2.333 178.416 176.094 -0.018 0.000 1.054 35 V CA 2.720 65.002 62.300 -0.030 0.000 1.015 35 V CB -1.248 30.562 31.823 -0.022 0.000 0.638 35 V HN 0.781 nan 8.190 nan 0.000 0.444 36 D N 0.405 120.795 120.400 -0.016 0.000 2.106 36 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 36 D C 2.080 178.373 176.300 -0.011 0.000 0.997 36 D CA 1.884 55.878 54.000 -0.011 0.000 0.834 36 D CB -0.280 40.514 40.800 -0.010 0.000 0.956 36 D HN 0.400 nan 8.370 nan 0.000 0.448 37 A N 0.428 123.239 122.820 -0.014 0.000 1.859 37 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 37 A C 2.461 180.038 177.584 -0.011 0.000 1.209 37 A CA 1.972 54.002 52.037 -0.013 0.000 0.639 37 A CB -1.318 17.672 19.000 -0.016 0.000 0.835 37 A HN 0.426 nan 8.150 nan 0.000 0.450 38 L N -0.662 120.552 121.223 -0.014 0.000 1.976 38 L HA -0.299 4.041 4.340 -0.000 0.000 0.223 38 L C 3.143 180.010 176.870 -0.005 0.000 1.081 38 L CA 2.590 57.423 54.840 -0.011 0.000 0.784 38 L CB -1.215 40.834 42.059 -0.016 0.000 0.896 38 L HN 0.777 nan 8.230 nan 0.000 0.438 39 T N -2.048 112.503 114.554 -0.004 0.000 2.612 39 T HA -0.279 4.071 4.350 -0.000 0.000 0.259 39 T C 1.940 176.640 174.700 -0.000 0.000 1.065 39 T CA 1.269 63.369 62.100 -0.001 0.000 1.167 39 T CB -0.527 68.341 68.868 0.000 0.000 0.863 39 T HN 0.257 nan 8.240 nan 0.000 0.407 40 R N 0.387 120.886 120.500 -0.002 0.000 2.103 40 R HA -0.073 4.267 4.340 -0.000 0.000 0.242 40 R C 2.288 178.587 176.300 -0.001 0.000 1.142 40 R CA 1.742 57.841 56.100 -0.001 0.000 0.960 40 R CB -0.285 30.014 30.300 -0.002 0.000 0.858 40 R HN 0.461 nan 8.270 nan 0.000 0.439 41 I N -0.697 119.872 120.570 -0.002 0.000 2.512 41 I HA 0.055 4.225 4.170 -0.000 0.000 0.247 41 I C 2.234 178.351 176.117 -0.001 0.000 1.094 41 I CA 1.322 62.620 61.300 -0.002 0.000 1.427 41 I CB -1.192 36.806 38.000 -0.003 0.000 1.149 41 I HN 0.361 nan 8.210 nan 0.000 0.438 42 G N -0.368 108.431 108.800 -0.001 0.000 2.985 42 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.209 42 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.209 42 G C 0.808 175.710 174.900 0.002 0.000 1.165 42 G CA 0.093 45.193 45.100 0.000 0.000 0.776 42 G HN 0.362 nan 8.290 nan 0.000 0.541 43 Q N -1.488 118.313 119.800 0.002 0.000 2.452 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.441 176.444 176.000 0.005 0.000 0.874 43 Q CA 0.396 56.201 55.803 0.003 0.000 1.208 43 Q CB -2.187 26.553 28.738 0.003 0.000 1.569 43 Q HN 0.279 nan 8.270 nan 0.000 0.579 44 V N 1.321 121.238 119.914 0.005 0.000 2.529 44 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 44 V C 0.900 177.000 176.094 0.010 0.000 1.028 44 V CA -0.072 62.234 62.300 0.009 0.000 1.074 44 V CB 1.124 32.953 31.823 0.009 0.000 0.958 44 V HN 0.037 nan 8.190 nan 0.000 0.481 45 K N 4.733 125.141 120.400 0.012 0.000 2.379 45 K HA 0.061 4.381 4.320 -0.000 0.000 0.284 45 K C 1.014 177.624 176.600 0.017 0.000 1.044 45 K CA -0.103 56.191 56.287 0.012 0.000 0.974 45 K CB 0.688 33.195 32.500 0.012 0.000 0.962 45 K HN 0.847 nan 8.250 nan 0.000 0.474 46 D N 1.903 122.312 120.400 0.015 0.000 2.338 46 D HA -0.115 4.525 4.640 -0.000 0.000 0.239 46 D C 0.028 176.342 176.300 0.024 0.000 1.095 46 D CA 0.228 54.239 54.000 0.018 0.000 0.888 46 D CB 0.010 40.818 40.800 0.014 0.000 0.899 46 D HN 0.571 nan 8.370 nan 0.000 0.525 47 D N -1.088 119.327 120.400 0.025 0.000 2.369 47 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 47 D C 1.046 177.371 176.300 0.042 0.000 1.077 47 D CA -0.330 53.689 54.000 0.031 0.000 0.842 47 D CB -0.024 40.791 40.800 0.024 0.000 0.947 47 D HN -0.118 nan 8.370 nan 0.000 0.509 48 N N 0.341 119.067 118.700 0.044 0.000 2.299 48 N HA 0.158 4.898 4.740 -0.000 0.000 0.187 48 N C -0.050 175.517 175.510 0.095 0.000 1.099 48 N CA 0.075 53.163 53.050 0.065 0.000 0.867 48 N CB 1.101 39.616 38.487 0.047 0.000 0.974 48 N HN 0.335 nan 8.380 nan 0.000 0.477 49 I N 1.506 122.113 120.570 0.062 0.000 2.325 49 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 49 I C 0.390 176.533 176.117 0.043 0.000 1.019 49 I CA -0.223 61.101 61.300 0.039 0.000 1.302 49 I CB 1.218 39.224 38.000 0.010 0.000 1.401 49 I HN -0.100 nan 8.210 nan 0.000 0.485 50 T N 4.127 118.693 114.554 0.019 0.000 2.863 50 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 50 T C -0.805 173.835 174.700 -0.100 0.000 1.009 50 T CA -0.651 61.451 62.100 0.003 0.000 0.989 50 T CB 1.823 70.750 68.868 0.097 0.000 1.004 50 T HN 0.185 nan 8.240 nan 0.000 0.455 51 V N 4.035 123.904 119.914 -0.074 0.000 2.409 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 51 V C -0.476 175.533 176.094 -0.141 0.000 1.020 51 V CA -0.702 61.505 62.300 -0.155 0.000 0.848 51 V CB 1.730 33.470 31.823 -0.137 0.000 0.990 51 V HN 0.909 nan 8.190 nan 0.000 0.430 52 V N 4.375 124.156 119.914 -0.220 0.000 2.350 52 V HA 0.381 4.501 4.120 -0.000 0.000 0.285 52 V C -0.824 175.175 176.094 -0.158 0.000 1.014 52 V CA -0.802 61.429 62.300 -0.114 0.000 0.831 52 V CB 1.323 33.094 31.823 -0.086 0.000 1.000 52 V HN 0.892 nan 8.190 nan 0.000 0.433 53 W N 5.126 126.419 121.300 -0.012 0.000 2.388 53 W HA 0.539 5.199 4.660 -0.000 0.000 0.308 53 W C 0.262 176.786 176.519 0.008 0.000 1.263 53 W CA -0.447 56.899 57.345 0.000 0.000 1.286 53 W CB 1.085 30.549 29.460 0.008 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.106 123.132 119.914 0.185 0.000 2.850 54 V HA 0.530 4.650 4.120 -0.000 0.000 0.315 54 V C -1.528 174.681 176.094 0.191 0.000 1.064 54 V CA -2.362 60.028 62.300 0.149 0.000 0.979 54 V CB 1.676 33.546 31.823 0.079 0.000 1.039 54 V HN 0.299 nan 8.190 nan 0.000 0.452 55 P HA 0.062 nan 4.420 nan 0.000 0.212 55 P C 0.742 178.178 177.300 0.225 0.000 1.180 55 P CA 1.596 64.797 63.100 0.167 0.000 0.906 55 P CB 0.005 31.776 31.700 0.119 0.000 0.782 56 G N -1.801 107.136 108.800 0.228 0.000 2.491 56 G HA2 0.440 4.400 3.960 -0.000 0.000 0.327 56 G HA3 0.440 4.400 3.960 -0.000 0.000 0.327 56 G C 1.005 176.033 174.900 0.213 0.000 1.189 56 G CA 0.130 45.407 45.100 0.295 0.000 0.956 56 G HN 0.201 nan 8.290 nan 0.000 0.491 57 A N -0.371 122.559 122.820 0.183 0.000 2.015 57 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 57 A C 1.907 179.560 177.584 0.115 0.000 1.163 57 A CA 1.429 53.522 52.037 0.093 0.000 0.646 57 A CB -0.632 18.386 19.000 0.029 0.000 0.806 57 A HN 0.757 nan 8.150 nan 0.000 0.448 58 Y N 1.456 121.782 120.300 0.043 0.000 2.315 58 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 58 Y C 1.950 177.871 175.900 0.034 0.000 1.154 58 Y CA 1.849 59.968 58.100 0.032 0.000 1.229 58 Y CB 0.114 38.606 38.460 0.053 0.000 0.980 58 Y HN 0.438 nan 8.280 nan 0.000 0.540 59 E N -0.159 120.063 120.200 0.037 0.000 2.299 59 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 59 E C 2.371 178.932 176.600 -0.066 0.000 0.998 59 E CA 0.479 56.858 56.400 -0.034 0.000 0.851 59 E CB -0.591 29.143 29.700 0.057 0.000 0.795 59 E HN 0.503 nan 8.360 nan 0.000 0.492 60 L N 1.086 122.281 121.223 -0.047 0.000 2.054 60 L HA -0.236 4.104 4.340 -0.000 0.000 0.220 60 L C -0.440 176.387 176.870 -0.072 0.000 1.081 60 L CA 2.097 56.900 54.840 -0.060 0.000 0.780 60 L CB -2.023 39.998 42.059 -0.063 0.000 0.893 60 L HN 0.151 nan 8.230 nan 0.000 0.438 61 P HA -0.224 nan 4.420 nan 0.000 0.208 61 P C 2.002 179.259 177.300 -0.073 0.000 1.195 61 P CA 1.285 64.337 63.100 -0.082 0.000 0.927 61 P CB -0.046 31.582 31.700 -0.118 0.000 0.778 62 L N -1.028 120.141 121.223 -0.090 0.000 2.030 62 L HA -0.343 3.997 4.340 -0.000 0.000 0.222 62 L C 2.244 179.092 176.870 -0.037 0.000 1.082 62 L CA 2.492 57.297 54.840 -0.059 0.000 0.785 62 L CB -1.150 40.874 42.059 -0.058 0.000 0.895 62 L HN -0.014 nan 8.230 nan 0.000 0.439 63 A N -0.638 122.159 122.820 -0.039 0.000 1.865 63 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 63 A C 2.310 179.868 177.584 -0.044 0.000 1.191 63 A CA 2.739 54.756 52.037 -0.033 0.000 0.623 63 A CB -1.114 17.864 19.000 -0.037 0.000 0.826 63 A HN 0.631 nan 8.150 nan 0.000 0.444 64 T N -1.983 112.538 114.554 -0.056 0.000 2.867 64 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 64 T C 1.722 176.404 174.700 -0.030 0.000 1.057 64 T CA 1.604 63.668 62.100 -0.059 0.000 1.136 64 T CB -0.326 68.504 68.868 -0.063 0.000 0.874 64 T HN 0.631 nan 8.240 nan 0.000 0.466 65 E N 1.391 121.577 120.200 -0.023 0.000 2.023 65 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 65 E C 2.525 179.129 176.600 0.008 0.000 1.003 65 E CA 1.308 57.703 56.400 -0.009 0.000 0.809 65 E CB -0.667 29.023 29.700 -0.015 0.000 0.755 65 E HN 0.631 nan 8.360 nan 0.000 0.449 66 A N 1.383 124.208 122.820 0.008 0.000 1.884 66 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 66 A C 2.307 179.927 177.584 0.059 0.000 1.197 66 A CA 1.984 54.037 52.037 0.028 0.000 0.637 66 A CB -1.038 17.977 19.000 0.025 0.000 0.827 66 A HN 0.392 nan 8.150 nan 0.000 0.450 67 L N -1.291 119.965 121.223 0.055 0.000 2.083 67 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 67 L C 3.088 180.071 176.870 0.190 0.000 1.083 67 L CA 1.211 56.128 54.840 0.128 0.000 0.752 67 L CB -0.682 41.342 42.059 -0.059 0.000 0.899 67 L HN 0.500 nan 8.230 nan 0.000 0.433 68 A N -0.199 122.676 122.820 0.091 0.000 1.872 68 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 68 A C 2.302 179.926 177.584 0.066 0.000 1.187 68 A CA 1.002 53.088 52.037 0.083 0.000 0.614 68 A CB -0.217 18.807 19.000 0.040 0.000 0.826 68 A HN 0.187 nan 8.150 nan 0.000 0.442 69 K N 0.431 120.860 120.400 0.047 0.000 2.152 69 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 69 K C 2.252 178.873 176.600 0.034 0.000 1.048 69 K CA 1.383 57.689 56.287 0.032 0.000 0.933 69 K CB -0.692 31.822 32.500 0.023 0.000 0.721 69 K HN 0.521 nan 8.250 nan 0.000 0.447 70 S N 0.099 115.832 115.700 0.054 0.000 2.402 70 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 70 S C 1.661 176.260 174.600 -0.002 0.000 1.030 70 S CA 2.081 60.304 58.200 0.038 0.000 1.003 70 S CB -0.430 62.821 63.200 0.085 0.000 0.813 70 S HN 0.558 nan 8.310 nan 0.000 0.477 71 G N 0.648 109.457 108.800 0.015 0.000 2.220 71 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.269 71 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.269 71 G C 0.895 175.744 174.900 -0.085 0.000 0.977 71 G CA 0.901 45.991 45.100 -0.016 0.000 0.634 71 G HN 0.586 nan 8.290 nan 0.000 0.539 72 K N -0.956 119.325 120.400 -0.197 0.000 2.283 72 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 72 K C 0.295 176.545 176.600 -0.583 0.000 1.048 72 K CA 0.894 56.895 56.287 -0.476 0.000 0.948 72 K CB -0.059 31.975 32.500 -0.778 0.000 0.742 72 K HN 0.562 nan 8.250 nan 0.000 0.458 73 Y N -0.491 119.804 120.300 -0.008 0.000 2.509 73 Y HA 0.161 4.711 4.550 0.000 0.000 0.341 73 Y C 0.698 176.593 175.900 -0.009 0.000 1.038 73 Y CA -1.117 56.977 58.100 -0.010 0.000 1.089 73 Y CB 1.308 39.760 38.460 -0.014 0.000 1.241 73 Y HN -0.137 nan 8.280 nan 0.000 0.468 74 D N 1.034 121.525 120.400 0.152 0.000 2.333 74 D HA 0.306 4.946 4.640 -0.000 0.000 0.208 74 D C 0.047 176.387 176.300 0.066 0.000 0.984 74 D CA 0.799 54.845 54.000 0.078 0.000 0.873 74 D CB 0.569 41.400 40.800 0.052 0.000 0.935 74 D HN 0.541 nan 8.370 nan 0.000 0.521 75 A N -0.116 122.751 122.820 0.078 0.000 2.581 75 A HA 0.450 4.770 4.320 -0.000 0.000 0.294 75 A C -1.596 175.984 177.584 -0.005 0.000 1.035 75 A CA -0.615 51.442 52.037 0.032 0.000 0.684 75 A CB 1.146 20.156 19.000 0.016 0.000 1.282 75 A HN -0.114 nan 8.150 nan 0.000 0.417 76 V N 1.213 121.105 119.914 -0.036 0.000 2.487 76 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 76 V C -0.292 175.755 176.094 -0.079 0.000 1.028 76 V CA -0.662 61.582 62.300 -0.093 0.000 0.860 76 V CB 1.652 33.413 31.823 -0.103 0.000 0.991 76 V HN 0.785 nan 8.190 nan 0.000 0.427 77 V N 4.091 123.942 119.914 -0.105 0.000 2.383 77 V HA 0.650 4.769 4.120 -0.000 0.000 0.275 77 V C 0.585 176.600 176.094 -0.133 0.000 1.036 77 V CA -0.372 61.868 62.300 -0.100 0.000 0.889 77 V CB 1.415 33.178 31.823 -0.100 0.000 0.985 77 V HN 0.980 nan 8.190 nan 0.000 0.459 78 A N 6.662 129.407 122.820 -0.125 0.000 2.253 78 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 78 A C -0.893 176.565 177.584 -0.208 0.000 1.327 78 A CA -0.364 51.578 52.037 -0.157 0.000 0.917 78 A CB 0.212 19.138 19.000 -0.124 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.343 123.441 121.223 -0.209 0.000 2.322 79 L HA 0.877 5.217 4.340 -0.000 0.000 0.281 79 L C 0.586 177.346 176.870 -0.183 0.000 1.014 79 L CA 0.167 54.883 54.840 -0.207 0.000 0.815 79 L CB 1.512 43.449 42.059 -0.204 0.000 1.247 79 L HN 0.947 nan 8.230 nan 0.000 0.421 80 G N 0.998 109.693 108.800 -0.174 0.000 2.466 80 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 80 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 80 G C -1.602 173.232 174.900 -0.109 0.000 1.460 80 G CA -0.430 44.601 45.100 -0.116 0.000 0.791 80 G HN 0.372 nan 8.290 nan 0.000 0.505 81 T N -0.196 114.318 114.554 -0.067 0.000 2.861 81 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 81 T C -0.917 173.739 174.700 -0.074 0.000 1.003 81 T CA -0.334 61.733 62.100 -0.056 0.000 0.977 81 T CB 1.804 70.659 68.868 -0.021 0.000 0.996 81 T HN 0.692 nan 8.240 nan 0.000 0.448 82 V N 5.052 124.949 119.914 -0.027 0.000 2.398 82 V HA 0.472 4.592 4.120 -0.000 0.000 0.282 82 V C -0.363 175.837 176.094 0.177 0.000 1.014 82 V CA -0.725 61.580 62.300 0.008 0.000 0.838 82 V CB 1.040 32.834 31.823 -0.049 0.000 1.018 82 V HN 0.782 nan 8.190 nan 0.000 0.432 83 I N 3.818 124.455 120.570 0.111 0.000 2.385 83 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 83 I C 0.685 176.879 176.117 0.128 0.000 0.988 83 I CA -0.608 60.753 61.300 0.101 0.000 1.265 83 I CB 1.397 39.400 38.000 0.004 0.000 1.388 83 I HN 0.557 nan 8.210 nan 0.000 0.480 84 R N 3.913 124.328 120.500 -0.141 0.000 2.489 84 R HA 0.358 4.698 4.340 -0.000 0.000 0.287 84 R C 0.137 176.358 176.300 -0.131 0.000 1.053 84 R CA 0.125 55.987 56.100 -0.397 0.000 1.036 84 R CB 0.656 30.414 30.300 -0.903 0.000 0.966 84 R HN 0.879 nan 8.270 nan 0.000 0.432 85 G N 1.371 110.159 108.800 -0.020 0.000 2.990 85 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 85 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 85 G C 0.544 175.443 174.900 -0.002 0.000 1.334 85 G CA -0.302 44.805 45.100 0.012 0.000 1.024 85 G HN 0.674 nan 8.290 nan 0.000 0.574 86 G N -1.160 107.651 108.800 0.018 0.000 2.511 86 G HA2 0.270 4.230 3.960 -0.000 0.000 0.217 86 G HA3 0.270 4.230 3.960 -0.000 0.000 0.217 86 G C 0.961 175.880 174.900 0.032 0.000 1.133 86 G CA 1.710 46.817 45.100 0.012 0.000 0.792 86 G HN 0.959 nan 8.290 nan 0.000 0.539 87 T N -3.833 110.761 114.554 0.067 0.000 2.919 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 87 T C 1.058 175.835 174.700 0.129 0.000 1.020 87 T CA 0.088 62.246 62.100 0.096 0.000 0.994 87 T CB 1.903 70.841 68.868 0.117 0.000 1.180 87 T HN 0.191 nan 8.240 nan 0.000 0.566 88 A N -0.611 122.293 122.820 0.140 0.000 2.276 88 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 88 A C 1.817 179.481 177.584 0.134 0.000 1.230 88 A CA 0.254 52.353 52.037 0.103 0.000 0.844 88 A CB -1.455 17.576 19.000 0.052 0.000 0.860 88 A HN 1.041 nan 8.150 nan 0.000 0.486 89 H N -0.645 118.518 119.070 0.155 0.000 2.352 89 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 89 H C 1.762 177.159 175.328 0.116 0.000 1.097 89 H CA 2.261 58.415 56.048 0.176 0.000 1.311 89 H CB -0.274 29.568 29.762 0.133 0.000 1.377 89 H HN 0.612 nan 8.280 nan 0.000 0.504 90 F N 1.923 121.876 119.950 0.005 0.000 2.111 90 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 90 F C 2.438 178.142 175.800 -0.160 0.000 1.088 90 F CA 2.237 60.195 58.000 -0.070 0.000 1.243 90 F CB -0.351 38.629 39.000 -0.034 0.000 0.996 90 F HN 0.169 nan 8.300 nan 0.000 0.483 91 E N -0.539 119.516 120.200 -0.241 0.000 2.058 91 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 91 E C 1.960 178.244 176.600 -0.525 0.000 0.997 91 E CA 2.111 58.222 56.400 -0.481 0.000 0.801 91 E CB -0.501 28.825 29.700 -0.622 0.000 0.746 91 E HN 0.635 nan 8.360 nan 0.000 0.450 92 Y N -1.140 119.044 120.300 -0.193 0.000 2.365 92 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 92 Y C 2.101 177.894 175.900 -0.178 0.000 1.119 92 Y CA 0.396 58.398 58.100 -0.165 0.000 1.203 92 Y CB -0.477 37.889 38.460 -0.157 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.549 93 V N 0.047 119.844 119.914 -0.196 0.000 2.229 93 V HA -0.296 3.824 4.120 -0.000 0.000 0.243 93 V C 2.570 178.624 176.094 -0.067 0.000 1.042 93 V CA 1.952 64.181 62.300 -0.119 0.000 1.000 93 V CB -1.420 30.262 31.823 -0.235 0.000 0.637 93 V HN 0.388 nan 8.190 nan 0.000 0.446 94 A N 0.352 123.010 122.820 -0.269 0.000 1.978 94 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 94 A C 2.299 179.822 177.584 -0.101 0.000 1.170 94 A CA 2.092 53.994 52.037 -0.226 0.000 0.636 94 A CB -1.175 17.518 19.000 -0.510 0.000 0.810 94 A HN 0.578 nan 8.150 nan 0.000 0.448 95 G N -0.567 108.161 108.800 -0.120 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 1.523 176.441 174.900 0.029 0.000 1.217 95 G CA 0.955 46.030 45.100 -0.042 0.000 0.799 95 G HN 0.748 nan 8.290 nan 0.000 0.538 96 G N 0.524 109.386 108.800 0.102 0.000 2.586 96 G HA2 0.163 4.123 3.960 -0.000 0.000 0.215 96 G HA3 0.163 4.123 3.960 -0.000 0.000 0.215 96 G C 1.611 176.537 174.900 0.044 0.000 1.128 96 G CA 1.499 46.675 45.100 0.127 0.000 0.774 96 G HN 0.688 nan 8.290 nan 0.000 0.543 97 A N 0.241 123.100 122.820 0.066 0.000 1.920 97 A HA 0.246 4.566 4.320 -0.000 0.000 0.209 97 A C 2.524 180.195 177.584 0.144 0.000 1.229 97 A CA 1.540 53.617 52.037 0.066 0.000 0.671 97 A CB -0.692 18.358 19.000 0.083 0.000 0.886 97 A HN 0.370 nan 8.150 nan 0.000 0.461 98 S N 0.651 116.452 115.700 0.169 0.000 2.359 98 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 98 S C 1.749 176.321 174.600 -0.045 0.000 1.035 98 S CA 2.153 60.380 58.200 0.045 0.000 1.018 98 S CB -0.661 62.414 63.200 -0.208 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.349 119.028 118.700 -0.034 0.000 2.171 99 N HA 0.087 4.827 4.740 -0.000 0.000 0.184 99 N C 2.060 177.556 175.510 -0.022 0.000 1.021 99 N CA 0.742 53.769 53.050 -0.038 0.000 0.854 99 N CB -0.615 37.857 38.487 -0.025 0.000 0.994 99 N HN 0.492 nan 8.380 nan 0.000 0.426 100 G N 1.812 110.602 108.800 -0.018 0.000 2.514 100 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G C 1.431 176.320 174.900 -0.018 0.000 1.198 100 G CA 0.706 45.785 45.100 -0.035 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.721 121.952 121.223 0.013 0.000 2.012 101 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 101 L C 3.472 180.354 176.870 0.021 0.000 1.073 101 L CA 1.205 56.066 54.840 0.035 0.000 0.748 101 L CB -0.492 41.639 42.059 0.120 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.036 121.786 122.820 0.003 0.000 1.933 102 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 102 A C 2.534 180.107 177.584 -0.019 0.000 1.175 102 A CA 2.117 54.141 52.037 -0.023 0.000 0.628 102 A CB -0.711 18.250 19.000 -0.065 0.000 0.814 102 A HN 0.394 nan 8.150 nan 0.000 0.444 103 S N -0.631 115.058 115.700 -0.019 0.000 2.348 103 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 103 S C 1.944 176.537 174.600 -0.011 0.000 1.033 103 S CA 1.680 59.870 58.200 -0.016 0.000 1.010 103 S CB -0.620 62.569 63.200 -0.018 0.000 0.891 103 S HN 0.324 nan 8.310 nan 0.000 0.442 104 V N 2.474 122.382 119.914 -0.011 0.000 2.250 104 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 104 V C 2.863 178.956 176.094 -0.002 0.000 1.060 104 V CA 2.164 64.460 62.300 -0.007 0.000 1.030 104 V CB -1.488 30.329 31.823 -0.010 0.000 0.643 104 V HN 0.650 nan 8.190 nan 0.000 0.445 105 A N -0.820 122.000 122.820 -0.000 0.000 1.908 105 A HA -0.346 3.974 4.320 -0.000 0.000 0.218 105 A C 2.271 179.855 177.584 -0.000 0.000 1.181 105 A CA 2.339 54.377 52.037 0.003 0.000 0.627 105 A CB -0.615 18.387 19.000 0.005 0.000 0.818 105 A HN 0.671 nan 8.150 nan 0.000 0.445 106 Q N -0.726 119.071 119.800 -0.005 0.000 2.167 106 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 106 Q C 0.995 176.993 176.000 -0.004 0.000 0.970 106 Q CA 1.827 57.626 55.803 -0.006 0.000 0.855 106 Q CB -0.104 28.628 28.738 -0.011 0.000 0.911 106 Q HN 0.626 nan 8.270 nan 0.000 0.438 107 D N -0.178 120.220 120.400 -0.003 0.000 2.162 107 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 107 D C 1.999 178.300 176.300 0.002 0.000 0.964 107 D CA 1.480 55.479 54.000 -0.002 0.000 0.847 107 D CB -0.242 40.557 40.800 -0.002 0.000 0.988 107 D HN 0.335 nan 8.370 nan 0.000 0.480 108 S N -0.481 115.221 115.700 0.004 0.000 2.522 108 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 108 S C 1.914 176.520 174.600 0.009 0.000 0.986 108 S CA 1.016 59.221 58.200 0.009 0.000 0.929 108 S CB -0.055 63.153 63.200 0.014 0.000 0.769 108 S HN 0.325 nan 8.310 nan 0.000 0.529 109 G N 0.450 109.254 108.800 0.006 0.000 2.196 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G C 0.150 175.057 174.900 0.010 0.000 0.975 109 G CA 0.392 45.496 45.100 0.006 0.000 0.648 109 G HN 0.797 nan 8.290 nan 0.000 0.538 110 V N 2.089 122.011 119.914 0.015 0.000 2.583 110 V HA 0.410 4.530 4.120 -0.000 0.000 0.287 110 V C -1.508 174.595 176.094 0.015 0.000 1.051 110 V CA -1.395 60.917 62.300 0.020 0.000 1.010 110 V CB 1.333 33.174 31.823 0.031 0.000 0.988 110 V HN 0.108 nan 8.190 nan 0.000 0.478 111 P HA 0.199 nan 4.420 nan 0.000 0.271 111 P C -0.839 176.466 177.300 0.009 0.000 1.220 111 P CA 0.056 63.163 63.100 0.011 0.000 0.768 111 P CB 0.581 32.287 31.700 0.011 0.000 0.848 112 V N 3.209 123.130 119.914 0.013 0.000 2.409 112 V HA 0.586 4.706 4.120 -0.000 0.000 0.291 112 V C 0.255 176.370 176.094 0.036 0.000 1.020 112 V CA -0.934 61.374 62.300 0.015 0.000 0.848 112 V CB 1.521 33.355 31.823 0.019 0.000 0.990 112 V HN 0.593 nan 8.190 nan 0.000 0.430 113 A N 4.579 127.413 122.820 0.023 0.000 2.276 113 A HA 0.637 4.957 4.320 -0.000 0.000 0.300 113 A C -0.641 176.983 177.584 0.066 0.000 1.235 113 A CA -0.251 51.809 52.037 0.040 0.000 0.867 113 A CB 0.020 19.020 19.000 0.000 0.000 1.137 113 A HN 0.793 nan 8.150 nan 0.000 0.527 114 F N 3.825 123.753 119.950 -0.037 0.000 2.567 114 F HA 0.479 5.006 4.527 0.000 0.000 0.352 114 F C 1.035 176.814 175.800 -0.034 0.000 1.229 114 F CA -0.343 57.635 58.000 -0.038 0.000 1.228 114 F CB 0.336 39.317 39.000 -0.032 0.000 1.568 114 F HN 0.504 nan 8.300 nan 0.000 0.634 115 G N 5.119 113.729 108.800 -0.315 0.000 4.464 115 G HA2 0.441 4.401 3.960 -0.000 0.000 0.297 115 G HA3 0.441 4.401 3.960 -0.000 0.000 0.297 115 G C -1.134 173.512 174.900 -0.422 0.000 1.342 115 G CA -0.290 44.647 45.100 -0.271 0.000 1.335 115 G HN 0.347 nan 8.290 nan 0.000 0.609 116 V N 1.788 121.227 119.914 -0.791 0.000 2.357 116 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 116 V C 0.380 176.277 176.094 -0.328 0.000 1.018 116 V CA -0.945 60.965 62.300 -0.649 0.000 0.841 116 V CB 1.451 32.711 31.823 -0.940 0.000 0.991 116 V HN 0.293 nan 8.190 nan 0.000 0.437 117 L N 4.754 125.887 121.223 -0.149 0.000 2.416 117 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 117 L C 0.497 177.385 176.870 0.029 0.000 1.161 117 L CA 0.231 55.054 54.840 -0.028 0.000 0.845 117 L CB 1.038 43.090 42.059 -0.011 0.000 1.119 117 L HN 0.818 nan 8.230 nan 0.000 0.464 118 T N -1.380 113.240 114.554 0.110 0.000 3.226 118 T HA 0.359 4.709 4.350 -0.000 0.000 0.378 118 T C -0.028 174.819 174.700 0.244 0.000 1.380 118 T CA -0.837 61.394 62.100 0.219 0.000 1.396 118 T CB 0.655 69.654 68.868 0.219 0.000 1.044 118 T HN 0.673 nan 8.240 nan 0.000 0.586 119 T N -0.771 113.892 114.554 0.181 0.000 2.922 119 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 119 T C 0.546 175.215 174.700 -0.052 0.000 1.005 119 T CA -0.831 61.306 62.100 0.061 0.000 0.982 119 T CB 1.834 70.721 68.868 0.033 0.000 1.158 119 T HN 0.141 nan 8.240 nan 0.000 0.566 120 E N 0.252 120.397 120.200 -0.093 0.000 2.307 120 E HA 0.179 4.529 4.350 -0.000 0.000 0.195 120 E C 0.790 177.322 176.600 -0.113 0.000 0.975 120 E CA 0.369 56.669 56.400 -0.167 0.000 0.878 120 E CB 0.378 29.998 29.700 -0.133 0.000 0.845 120 E HN 0.766 nan 8.360 nan 0.000 0.488 121 S N -0.615 115.048 115.700 -0.062 0.000 2.588 121 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 121 S C 0.741 175.328 174.600 -0.022 0.000 1.130 121 S CA -0.704 57.471 58.200 -0.043 0.000 0.855 121 S CB 1.079 64.257 63.200 -0.036 0.000 1.116 121 S HN -0.148 nan 8.310 nan 0.000 0.472 122 I N 1.211 121.768 120.570 -0.022 0.000 2.264 122 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 122 I C 2.637 178.757 176.117 0.005 0.000 1.111 122 I CA 1.763 63.056 61.300 -0.011 0.000 1.382 122 I CB -0.889 37.090 38.000 -0.034 0.000 1.060 122 I HN 0.956 nan 8.210 nan 0.000 0.418 123 E N 1.206 121.404 120.200 -0.002 0.000 2.049 123 E HA -0.294 4.056 4.350 -0.000 0.000 0.198 123 E C 2.159 178.767 176.600 0.015 0.000 1.007 123 E CA 1.921 58.325 56.400 0.007 0.000 0.809 123 E CB -0.305 29.394 29.700 -0.002 0.000 0.749 123 E HN 0.577 nan 8.360 nan 0.000 0.450 124 Q N -0.425 119.380 119.800 0.008 0.000 2.124 124 Q HA -0.099 4.242 4.340 -0.000 0.000 0.202 124 Q C 2.272 178.285 176.000 0.023 0.000 0.977 124 Q CA 1.348 57.158 55.803 0.012 0.000 0.850 124 Q CB -0.248 28.493 28.738 0.005 0.000 0.901 124 Q HN 0.449 nan 8.270 nan 0.000 0.429 125 A N 1.315 124.151 122.820 0.028 0.000 1.883 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 125 A C 2.018 179.632 177.584 0.050 0.000 1.186 125 A CA 1.242 53.302 52.037 0.038 0.000 0.624 125 A CB -0.625 18.401 19.000 0.043 0.000 0.822 125 A HN 0.297 nan 8.150 nan 0.000 0.444 126 I N -0.043 120.565 120.570 0.063 0.000 2.335 126 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 126 I C 2.154 178.300 176.117 0.048 0.000 1.129 126 I CA 1.599 62.945 61.300 0.076 0.000 1.402 126 I CB -1.568 36.486 38.000 0.091 0.000 1.069 126 I HN 0.477 nan 8.210 nan 0.000 0.424 127 E N 0.808 121.029 120.200 0.035 0.000 2.204 127 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 127 E C 1.949 178.562 176.600 0.021 0.000 0.989 127 E CA 0.794 57.209 56.400 0.025 0.000 0.824 127 E CB 0.016 29.728 29.700 0.020 0.000 0.756 127 E HN 0.484 nan 8.360 nan 0.000 0.477 128 R N -0.485 120.028 120.500 0.022 0.000 2.362 128 R HA 0.227 4.567 4.340 -0.000 0.000 0.227 128 R C 0.819 177.125 176.300 0.010 0.000 0.905 128 R CA 0.218 56.328 56.100 0.016 0.000 1.067 128 R CB 0.849 31.159 30.300 0.017 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.636 123.465 122.820 0.016 0.000 2.684 129 A HA 0.451 4.771 4.320 -0.000 0.000 0.288 129 A C 0.749 178.334 177.584 0.002 0.000 1.337 129 A CA 0.182 52.224 52.037 0.008 0.000 0.946 129 A CB 0.066 19.080 19.000 0.022 0.000 1.093 129 A HN 0.295 nan 8.150 nan 0.000 0.543 130 G N -0.616 108.185 108.800 0.003 0.000 2.245 130 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.130 130 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.130 130 G C 0.230 175.133 174.900 0.005 0.000 1.040 130 G CA 0.566 45.666 45.100 -0.001 0.000 0.713 130 G HN 1.388 nan 8.290 nan 0.000 0.488 131 T N -3.265 111.295 114.554 0.010 0.000 2.442 131 T HA 0.512 4.862 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 0.646 62.753 62.100 0.012 0.000 1.320 131 T CB 0.401 69.280 68.868 0.018 0.000 1.899 131 T HN 0.065 nan 8.240 nan 0.000 0.464 132 K N 1.411 121.818 120.400 0.012 0.000 2.077 132 K HA -0.066 4.254 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 1.833 58.127 56.287 0.010 0.000 0.929 132 K CB -0.615 31.892 32.500 0.011 0.000 0.715 132 K HN 0.602 nan 8.250 nan 0.000 0.451 133 A N 1.098 123.924 122.820 0.011 0.000 2.797 133 A HA 0.422 4.742 4.320 -0.000 0.000 0.287 133 A C 0.675 178.264 177.584 0.009 0.000 1.369 133 A CA 0.327 52.371 52.037 0.010 0.000 0.968 133 A CB -0.683 18.324 19.000 0.013 0.000 1.069 133 A HN 0.439 nan 8.150 nan 0.000 0.571 134 G N 0.412 109.216 108.800 0.007 0.000 2.601 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G C -0.229 174.671 174.900 0.001 0.000 1.294 134 G CA 0.024 45.126 45.100 0.003 0.000 0.912 134 G HN 0.801 nan 8.290 nan 0.000 0.574 135 N N 0.461 119.159 118.700 -0.003 0.000 2.617 135 N HA 0.270 5.010 4.740 -0.000 0.000 0.263 135 N C 1.127 176.629 175.510 -0.014 0.000 1.074 135 N CA -0.500 52.544 53.050 -0.009 0.000 0.841 135 N CB 1.143 39.622 38.487 -0.012 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.137 121.528 120.400 -0.015 0.000 2.360 136 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 136 K C 1.466 178.043 176.600 -0.039 0.000 1.046 136 K CA 1.049 57.324 56.287 -0.021 0.000 0.940 136 K CB 0.096 32.581 32.500 -0.024 0.000 0.748 136 K HN 0.610 nan 8.250 nan 0.000 0.465 137 G N 1.131 109.904 108.800 -0.045 0.000 2.484 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 137 G C 1.601 176.473 174.900 -0.047 0.000 1.219 137 G CA 1.014 46.079 45.100 -0.058 0.000 0.791 137 G HN 0.359 nan 8.290 nan 0.000 0.550 138 A N 0.485 123.284 122.820 -0.034 0.000 1.972 138 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 138 A C 2.174 179.746 177.584 -0.020 0.000 1.169 138 A CA 2.093 54.114 52.037 -0.026 0.000 0.635 138 A CB -0.435 18.554 19.000 -0.019 0.000 0.810 138 A HN 0.549 nan 8.150 nan 0.000 0.446 139 E N -0.076 120.114 120.200 -0.017 0.000 2.072 139 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 139 E C 2.087 178.682 176.600 -0.008 0.000 0.985 139 E CA 0.928 57.324 56.400 -0.008 0.000 0.801 139 E CB -0.250 29.450 29.700 -0.001 0.000 0.750 139 E HN 0.518 nan 8.360 nan 0.000 0.452 140 A N 1.301 124.111 122.820 -0.018 0.000 1.930 140 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 140 A C 2.402 179.972 177.584 -0.022 0.000 1.175 140 A CA 1.628 53.654 52.037 -0.018 0.000 0.627 140 A CB -0.711 18.262 19.000 -0.045 0.000 0.815 140 A HN 0.416 nan 8.150 nan 0.000 0.443 141 A N -0.520 122.281 122.820 -0.032 0.000 1.883 141 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 141 A C 2.028 179.601 177.584 -0.017 0.000 1.186 141 A CA 1.781 53.800 52.037 -0.031 0.000 0.624 141 A CB -0.559 18.420 19.000 -0.035 0.000 0.822 141 A HN 0.392 nan 8.150 nan 0.000 0.444 142 L N 0.408 121.624 121.223 -0.012 0.000 2.017 142 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 142 L C 2.997 179.866 176.870 -0.002 0.000 1.073 142 L CA 2.592 57.428 54.840 -0.006 0.000 0.745 142 L CB -1.380 40.676 42.059 -0.004 0.000 0.894 142 L HN 0.659 nan 8.230 nan 0.000 0.432 143 T N -3.553 111.001 114.554 0.001 0.000 2.929 143 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 143 T C 1.876 176.580 174.700 0.005 0.000 1.085 143 T CA 0.963 63.067 62.100 0.006 0.000 1.125 143 T CB -0.484 68.392 68.868 0.014 0.000 0.874 143 T HN 0.251 nan 8.240 nan 0.000 0.494 144 A N 2.046 124.866 122.820 0.000 0.000 1.841 144 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 144 A C 2.417 180.002 177.584 0.001 0.000 1.195 144 A CA 1.315 53.352 52.037 -0.001 0.000 0.611 144 A CB -0.938 18.055 19.000 -0.011 0.000 0.835 144 A HN 0.507 nan 8.150 nan 0.000 0.443 145 L N -0.764 120.459 121.223 -0.000 0.000 1.971 145 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 145 L C 2.720 179.592 176.870 0.004 0.000 1.072 145 L CA 2.150 56.992 54.840 0.002 0.000 0.758 145 L CB -0.758 41.301 42.059 0.001 0.000 0.889 145 L HN 0.609 nan 8.230 nan 0.000 0.433 146 E N -0.253 119.949 120.200 0.003 0.000 2.114 146 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 146 E C 2.345 178.947 176.600 0.004 0.000 1.008 146 E CA 1.492 57.894 56.400 0.003 0.000 0.810 146 E CB 0.053 29.755 29.700 0.003 0.000 0.739 146 E HN 0.291 nan 8.360 nan 0.000 0.456 147 M N 0.344 119.947 119.600 0.005 0.000 2.117 147 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 147 M C 2.334 178.638 176.300 0.006 0.000 1.065 147 M CA 1.240 56.544 55.300 0.006 0.000 1.114 147 M CB -0.827 31.777 32.600 0.007 0.000 1.361 147 M HN 0.254 nan 8.290 nan 0.000 0.408 148 I N 0.651 121.226 120.570 0.008 0.000 2.113 148 I HA -0.401 3.769 4.170 -0.000 0.000 0.242 148 I C 1.986 178.107 176.117 0.007 0.000 1.064 148 I CA 1.504 62.810 61.300 0.009 0.000 1.320 148 I CB -0.730 37.277 38.000 0.011 0.000 1.028 148 I HN 0.331 nan 8.210 nan 0.000 0.406 149 N N 0.432 119.135 118.700 0.006 0.000 2.142 149 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 149 N C 1.869 177.381 175.510 0.003 0.000 1.023 149 N CA 1.054 54.107 53.050 0.004 0.000 0.852 149 N CB -0.703 37.786 38.487 0.003 0.000 0.998 149 N HN 0.152 nan 8.380 nan 0.000 0.424 150 V N 1.597 121.512 119.914 0.003 0.000 2.282 150 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 150 V C 2.329 178.425 176.094 0.002 0.000 1.057 150 V CA 1.396 63.697 62.300 0.002 0.000 1.032 150 V CB -0.598 31.227 31.823 0.002 0.000 0.645 150 V HN 0.241 nan 8.190 nan 0.000 0.447 151 L N -0.380 120.845 121.223 0.003 0.000 1.973 151 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 151 L C 2.604 179.476 176.870 0.003 0.000 1.073 151 L CA 2.125 56.967 54.840 0.003 0.000 0.746 151 L CB -0.732 41.329 42.059 0.005 0.000 0.891 151 L HN 0.267 nan 8.230 nan 0.000 0.433 152 K N 0.626 121.028 120.400 0.003 0.000 2.207 152 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 152 K C 1.375 177.976 176.600 0.002 0.000 1.046 152 K CA 1.605 57.893 56.287 0.003 0.000 0.929 152 K CB -0.142 32.360 32.500 0.003 0.000 0.720 152 K HN 0.339 nan 8.250 nan 0.000 0.463 153 A N 1.113 123.934 122.820 0.002 0.000 2.416 153 A HA 0.254 4.574 4.320 -0.000 0.000 0.252 153 A C 0.112 177.696 177.584 0.000 0.000 1.353 153 A CA -0.075 51.962 52.037 0.001 0.000 0.996 153 A CB -0.752 18.249 19.000 0.001 0.000 0.961 153 A HN 0.373 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