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 3f1h_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 2.944 123.106 120.200 -0.064 0.000 2.267 2 E HA 0.876 5.226 4.350 -0.000 0.000 0.258 2 E C -1.061 175.419 176.600 -0.200 0.000 1.074 2 E CA -0.975 55.363 56.400 -0.103 0.000 0.915 2 E CB 1.959 31.611 29.700 -0.080 0.000 1.186 2 E HN 0.877 nan 8.360 nan 0.000 0.439 3 A N 1.438 124.137 122.820 -0.201 0.000 2.547 3 A HA 0.319 4.639 4.320 -0.000 0.000 0.279 3 A C -0.664 176.821 177.584 -0.166 0.000 1.088 3 A CA -0.875 50.996 52.037 -0.276 0.000 0.796 3 A CB 0.896 19.768 19.000 -0.214 0.000 1.308 3 A HN 0.488 nan 8.150 nan 0.000 0.415 4 K N 0.537 120.849 120.400 -0.147 0.000 2.318 4 K HA 0.796 5.116 4.320 -0.000 0.000 0.243 4 K C -0.014 176.553 176.600 -0.055 0.000 1.047 4 K CA 0.168 56.406 56.287 -0.081 0.000 0.937 4 K CB 1.212 33.681 32.500 -0.051 0.000 1.225 4 K HN 1.399 nan 8.250 nan 0.000 0.506 5 A N 1.111 123.899 122.820 -0.053 0.000 2.472 5 A HA 0.370 4.690 4.320 -0.000 0.000 0.312 5 A C -1.424 176.125 177.584 -0.058 0.000 1.023 5 A CA -0.719 51.294 52.037 -0.041 0.000 0.938 5 A CB 0.264 19.242 19.000 -0.037 0.000 1.176 5 A HN 0.537 nan 8.150 nan 0.000 0.366 6 I N 1.796 122.340 120.570 -0.042 0.000 2.534 6 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 6 I C 0.386 176.491 176.117 -0.020 0.000 1.077 6 I CA -0.674 60.599 61.300 -0.045 0.000 1.051 6 I CB 2.273 40.246 38.000 -0.044 0.000 1.234 6 I HN 0.904 nan 8.210 nan 0.000 0.425 7 A N 7.216 130.038 122.820 0.003 0.000 2.280 7 A HA 0.615 4.935 4.320 -0.000 0.000 0.320 7 A C -0.034 177.596 177.584 0.076 0.000 1.366 7 A CA -0.523 51.534 52.037 0.033 0.000 0.938 7 A CB 0.281 19.316 19.000 0.057 0.000 1.157 7 A HN 0.726 nan 8.150 nan 0.000 0.536 8 R N 0.926 121.463 120.500 0.063 0.000 2.577 8 R HA 0.357 4.697 4.340 -0.000 0.000 0.269 8 R C -0.453 176.087 176.300 0.400 0.000 1.084 8 R CA -0.471 55.742 56.100 0.188 0.000 1.163 8 R CB 0.260 30.536 30.300 -0.039 0.000 1.100 8 R HN 0.801 nan 8.270 nan 0.000 0.547 9 Y N -1.675 118.828 120.300 0.338 0.000 3.978 9 Y HA -0.232 4.318 4.550 -0.000 0.000 0.219 9 Y C 0.017 175.924 175.900 0.013 0.000 1.153 9 Y CA -0.519 57.669 58.100 0.147 0.000 1.718 9 Y CB -1.499 37.010 38.460 0.081 0.000 1.541 9 Y HN 0.235 nan 8.280 nan 0.000 0.640 10 V N 2.054 122.024 119.914 0.094 0.000 2.421 10 V HA -0.031 4.089 4.120 -0.000 0.000 0.271 10 V C 1.189 177.154 176.094 -0.215 0.000 1.031 10 V CA -0.106 62.118 62.300 -0.127 0.000 1.032 10 V CB 0.922 32.589 31.823 -0.260 0.000 1.009 10 V HN 0.177 nan 8.190 nan 0.000 0.477 11 R N 5.893 126.277 120.500 -0.193 0.000 2.824 11 R HA 0.327 4.667 4.340 -0.000 0.000 0.240 11 R C -0.645 175.541 176.300 -0.190 0.000 1.548 11 R CA 0.311 56.324 56.100 -0.145 0.000 1.119 11 R CB -0.665 29.595 30.300 -0.068 0.000 1.189 11 R HN 0.780 nan 8.270 nan 0.000 0.596 12 I N 0.025 120.486 120.570 -0.182 0.000 2.763 12 I HA 0.035 4.205 4.170 -0.000 0.000 0.292 12 I C -1.021 175.036 176.117 -0.099 0.000 1.610 12 I CA -0.396 60.824 61.300 -0.133 0.000 1.002 12 I CB 2.181 40.074 38.000 -0.179 0.000 1.416 12 I HN 0.265 nan 8.210 nan 0.000 0.479 13 S N 6.120 121.787 115.700 -0.054 0.000 2.549 13 S HA 0.326 4.796 4.470 -0.000 0.000 0.283 13 S C -1.840 172.737 174.600 -0.039 0.000 1.320 13 S CA -0.742 57.430 58.200 -0.047 0.000 1.058 13 S CB 1.116 64.300 63.200 -0.026 0.000 0.882 13 S HN 0.520 nan 8.310 nan 0.000 0.498 14 P HA -0.071 nan 4.420 nan 0.000 0.211 14 P C 1.420 178.716 177.300 -0.006 0.000 1.179 14 P CA 1.237 64.317 63.100 -0.032 0.000 0.910 14 P CB 0.031 31.706 31.700 -0.042 0.000 0.785 15 R N -0.037 120.459 120.500 -0.006 0.000 2.153 15 R HA -0.217 4.123 4.340 -0.000 0.000 0.252 15 R C 2.238 178.546 176.300 0.014 0.000 1.158 15 R CA 1.837 57.940 56.100 0.005 0.000 0.975 15 R CB -0.521 29.780 30.300 0.001 0.000 0.871 15 R HN 0.265 nan 8.270 nan 0.000 0.450 16 K N -0.111 120.297 120.400 0.015 0.000 1.985 16 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 16 K C 2.171 178.798 176.600 0.046 0.000 1.047 16 K CA 1.854 58.158 56.287 0.029 0.000 0.932 16 K CB -0.189 32.329 32.500 0.031 0.000 0.716 16 K HN 0.179 nan 8.250 nan 0.000 0.439 17 V N -0.964 118.980 119.914 0.050 0.000 2.591 17 V HA -0.071 4.049 4.120 -0.000 0.000 0.249 17 V C 2.133 178.260 176.094 0.056 0.000 1.053 17 V CA 1.180 63.524 62.300 0.072 0.000 1.068 17 V CB -0.578 31.293 31.823 0.080 0.000 0.689 17 V HN 0.209 nan 8.190 nan 0.000 0.462 18 R N -0.514 120.010 120.500 0.041 0.000 2.139 18 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 18 R C 2.130 178.455 176.300 0.042 0.000 1.145 18 R CA 1.827 57.952 56.100 0.041 0.000 0.976 18 R CB -0.343 29.978 30.300 0.035 0.000 0.866 18 R HN 0.480 nan 8.270 nan 0.000 0.449 19 L N -0.330 120.917 121.223 0.040 0.000 2.046 19 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 19 L C 2.266 179.161 176.870 0.042 0.000 1.077 19 L CA 1.331 56.194 54.840 0.038 0.000 0.747 19 L CB -0.689 41.392 42.059 0.035 0.000 0.896 19 L HN -0.000 nan 8.230 nan 0.000 0.432 20 V N -1.565 118.379 119.914 0.050 0.000 2.379 20 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 20 V C 2.416 178.538 176.094 0.047 0.000 1.044 20 V CA 1.052 63.383 62.300 0.052 0.000 1.036 20 V CB -0.030 31.833 31.823 0.067 0.000 0.664 20 V HN 0.197 nan 8.190 nan 0.000 0.453 21 V N 0.145 120.087 119.914 0.047 0.000 2.255 21 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 21 V C 2.052 178.169 176.094 0.038 0.000 1.051 21 V CA 2.164 64.486 62.300 0.038 0.000 1.018 21 V CB -0.715 31.128 31.823 0.034 0.000 0.641 21 V HN 0.559 nan 8.190 nan 0.000 0.445 22 D N -0.369 120.056 120.400 0.042 0.000 2.403 22 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 22 D C 1.575 177.898 176.300 0.038 0.000 0.995 22 D CA 0.659 54.684 54.000 0.042 0.000 0.928 22 D CB 0.133 40.957 40.800 0.040 0.000 0.887 22 D HN 0.303 nan 8.370 nan 0.000 0.529 23 L N 0.129 121.375 121.223 0.037 0.000 2.463 23 L HA 0.147 4.487 4.340 -0.000 0.000 0.219 23 L C 1.836 178.727 176.870 0.034 0.000 1.088 23 L CA 0.580 55.441 54.840 0.035 0.000 0.849 23 L CB 0.153 42.233 42.059 0.036 0.000 1.012 23 L HN 0.036 nan 8.230 nan 0.000 0.468 24 I N -3.997 116.594 120.570 0.034 0.000 4.181 24 I HA 0.206 4.376 4.170 -0.000 0.000 0.331 24 I C 1.176 177.317 176.117 0.040 0.000 1.312 24 I CA -0.447 60.873 61.300 0.033 0.000 1.146 24 I CB -0.218 37.797 38.000 0.025 0.000 1.074 24 I HN -0.061 nan 8.210 nan 0.000 0.402 25 R N 2.981 123.506 120.500 0.042 0.000 2.537 25 R HA 0.138 4.478 4.340 -0.000 0.000 0.281 25 R C 0.888 177.232 176.300 0.073 0.000 0.988 25 R CA 1.274 57.405 56.100 0.051 0.000 1.077 25 R CB 0.031 30.363 30.300 0.054 0.000 0.932 25 R HN 0.572 nan 8.270 nan 0.000 0.409 26 G N 3.057 111.920 108.800 0.104 0.000 2.350 26 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.298 26 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.298 26 G C -0.554 174.444 174.900 0.164 0.000 1.037 26 G CA 0.664 45.873 45.100 0.181 0.000 1.074 26 G HN 0.595 nan 8.290 nan 0.000 0.511 27 K N -0.344 120.155 120.400 0.165 0.000 2.435 27 K HA 0.735 5.055 4.320 -0.000 0.000 0.251 27 K C 0.506 177.190 176.600 0.140 0.000 0.954 27 K CA -0.080 56.275 56.287 0.114 0.000 0.820 27 K CB 1.586 34.125 32.500 0.065 0.000 1.292 27 K HN 0.416 nan 8.250 nan 0.000 0.436 28 S N 1.953 117.706 115.700 0.089 0.000 2.558 28 S HA -0.042 4.428 4.470 -0.000 0.000 0.291 28 S C 1.221 175.863 174.600 0.070 0.000 1.306 28 S CA -0.248 58.001 58.200 0.082 0.000 1.056 28 S CB 0.172 63.393 63.200 0.034 0.000 0.836 28 S HN 0.565 nan 8.310 nan 0.000 0.504 29 L N 4.380 125.647 121.223 0.073 0.000 2.017 29 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 29 L C 2.369 179.252 176.870 0.022 0.000 1.073 29 L CA 2.299 57.165 54.840 0.042 0.000 0.745 29 L CB -1.370 40.712 42.059 0.038 0.000 0.894 29 L HN 0.973 nan 8.230 nan 0.000 0.432 30 E N -0.648 119.563 120.200 0.019 0.000 2.110 30 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 30 E C 2.072 178.668 176.600 -0.005 0.000 0.988 30 E CA 1.291 57.693 56.400 0.003 0.000 0.804 30 E CB 0.011 29.711 29.700 -0.001 0.000 0.745 30 E HN 0.695 nan 8.360 nan 0.000 0.458 31 E N -0.075 120.126 120.200 0.002 0.000 2.051 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 31 E C 1.950 178.550 176.600 -0.001 0.000 0.991 31 E CA 0.952 57.349 56.400 -0.005 0.000 0.799 31 E CB -0.087 29.616 29.700 0.004 0.000 0.748 31 E HN 0.271 nan 8.360 nan 0.000 0.449 32 A N 1.454 124.281 122.820 0.011 0.000 1.841 32 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 32 A C 2.124 179.712 177.584 0.007 0.000 1.199 32 A CA 1.979 54.024 52.037 0.013 0.000 0.621 32 A CB -0.727 18.283 19.000 0.016 0.000 0.835 32 A HN 0.217 nan 8.150 nan 0.000 0.445 33 R N -0.317 120.184 120.500 0.001 0.000 2.140 33 R HA -0.234 4.106 4.340 -0.000 0.000 0.250 33 R C 2.104 178.403 176.300 -0.002 0.000 1.150 33 R CA 2.042 58.140 56.100 -0.002 0.000 0.966 33 R CB -0.619 29.676 30.300 -0.008 0.000 0.869 33 R HN 0.756 nan 8.270 nan 0.000 0.445 34 N N -0.029 118.657 118.700 -0.023 0.000 2.080 34 N HA -0.094 4.646 4.740 -0.000 0.000 0.189 34 N C 1.802 177.297 175.510 -0.024 0.000 1.036 34 N CA 1.114 54.126 53.050 -0.064 0.000 0.846 34 N CB -0.065 38.366 38.487 -0.093 0.000 1.015 34 N HN 0.099 nan 8.380 nan 0.000 0.423 35 I N 1.373 121.945 120.570 0.004 0.000 2.039 35 I HA -0.333 3.837 4.170 -0.000 0.000 0.233 35 I C 2.154 178.315 176.117 0.075 0.000 1.040 35 I CA 1.213 62.536 61.300 0.039 0.000 1.308 35 I CB -0.655 37.363 38.000 0.031 0.000 1.035 35 I HN 0.134 nan 8.210 nan 0.000 0.392 36 L N 0.269 121.524 121.223 0.053 0.000 2.030 36 L HA -0.341 3.999 4.340 -0.000 0.000 0.222 36 L C 2.803 179.724 176.870 0.085 0.000 1.082 36 L CA 1.956 56.828 54.840 0.053 0.000 0.785 36 L CB -0.670 41.403 42.059 0.024 0.000 0.895 36 L HN 0.255 nan 8.230 nan 0.000 0.439 37 R N -1.134 119.435 120.500 0.115 0.000 2.133 37 R HA -0.219 4.121 4.340 -0.000 0.000 0.247 37 R C 1.708 178.192 176.300 0.307 0.000 1.151 37 R CA 1.911 58.131 56.100 0.200 0.000 0.971 37 R CB -0.171 30.279 30.300 0.250 0.000 0.866 37 R HN 0.449 nan 8.270 nan 0.000 0.447 38 Y N -1.522 118.777 120.300 -0.002 0.000 2.481 38 Y HA 0.187 4.737 4.550 0.000 0.000 0.247 38 Y C 0.223 176.126 175.900 0.005 0.000 1.151 38 Y CA -0.596 57.505 58.100 0.002 0.000 1.238 38 Y CB 1.175 39.636 38.460 0.001 0.000 1.179 38 Y HN -0.060 nan 8.280 nan 0.000 0.524 39 T N 1.538 116.167 114.554 0.125 0.000 2.869 39 T HA 0.023 4.373 4.350 -0.000 0.000 0.295 39 T C -0.029 174.692 174.700 0.036 0.000 0.987 39 T CA -0.355 61.789 62.100 0.072 0.000 1.109 39 T CB 0.141 69.047 68.868 0.064 0.000 0.932 39 T HN 0.126 nan 8.240 nan 0.000 0.518 40 N N 4.884 123.598 118.700 0.024 0.000 2.807 40 N HA 0.179 4.919 4.740 -0.000 0.000 0.259 40 N C -1.001 174.517 175.510 0.015 0.000 1.149 40 N CA -0.051 53.003 53.050 0.006 0.000 1.042 40 N CB -0.240 38.246 38.487 -0.001 0.000 1.367 40 N HN 0.423 nan 8.380 nan 0.000 0.516 41 K N 1.391 121.803 120.400 0.020 0.000 2.557 41 K HA 0.102 4.422 4.320 -0.000 0.000 0.257 41 K C 0.554 177.176 176.600 0.038 0.000 0.933 41 K CA -0.550 55.757 56.287 0.033 0.000 0.820 41 K CB 1.884 34.412 32.500 0.047 0.000 1.330 41 K HN 0.301 nan 8.250 nan 0.000 0.432 42 R N 1.276 121.802 120.500 0.043 0.000 2.139 42 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 42 R C 1.520 177.876 176.300 0.093 0.000 1.145 42 R CA 2.494 58.620 56.100 0.044 0.000 0.976 42 R CB -0.348 30.003 30.300 0.085 0.000 0.866 42 R HN 0.830 nan 8.270 nan 0.000 0.449 43 G N -0.352 108.544 108.800 0.161 0.000 2.448 43 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 43 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 43 G C 1.475 176.481 174.900 0.176 0.000 1.127 43 G CA 0.638 45.890 45.100 0.254 0.000 0.766 43 G HN 0.491 nan 8.290 nan 0.000 0.552 44 A N 0.616 123.489 122.820 0.088 0.000 1.859 44 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 44 A C 2.101 179.691 177.584 0.010 0.000 1.198 44 A CA 1.878 53.945 52.037 0.050 0.000 0.629 44 A CB -1.010 18.011 19.000 0.035 0.000 0.830 44 A HN 0.498 nan 8.150 nan 0.000 0.446 45 Y N -0.218 119.961 120.300 -0.201 0.000 2.029 45 Y HA -0.371 4.179 4.550 0.000 0.000 0.269 45 Y C 2.054 177.766 175.900 -0.313 0.000 1.201 45 Y CA 2.738 60.626 58.100 -0.353 0.000 1.115 45 Y CB -0.610 37.463 38.460 -0.644 0.000 0.945 45 Y HN 0.312 nan 8.280 nan 0.000 0.497 46 F N -1.234 118.839 119.950 0.206 0.000 2.113 46 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 46 F C 2.430 178.231 175.800 0.002 0.000 1.103 46 F CA 1.361 59.425 58.000 0.106 0.000 1.248 46 F CB -1.425 37.663 39.000 0.147 0.000 0.999 46 F HN -0.136 nan 8.300 nan 0.000 0.475 47 V N 0.435 120.464 119.914 0.191 0.000 2.332 47 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 47 V C 2.611 178.714 176.094 0.015 0.000 1.055 47 V CA 1.852 64.204 62.300 0.086 0.000 1.038 47 V CB -1.450 30.417 31.823 0.074 0.000 0.651 47 V HN 0.391 nan 8.190 nan 0.000 0.450 48 A N -0.265 122.537 122.820 -0.029 0.000 1.877 48 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 48 A C 2.336 179.859 177.584 -0.102 0.000 1.186 48 A CA 2.190 54.183 52.037 -0.073 0.000 0.620 48 A CB -0.526 18.408 19.000 -0.109 0.000 0.822 48 A HN 0.520 nan 8.150 nan 0.000 0.443 49 K N -0.492 119.809 120.400 -0.165 0.000 2.063 49 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 49 K C 1.911 178.475 176.600 -0.060 0.000 1.048 49 K CA 1.747 57.941 56.287 -0.156 0.000 0.928 49 K CB -0.333 32.043 32.500 -0.206 0.000 0.713 49 K HN 0.275 nan 8.250 nan 0.000 0.442 50 V N 1.306 121.209 119.914 -0.020 0.000 2.283 50 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 50 V C 2.055 178.133 176.094 -0.028 0.000 1.039 50 V CA 1.540 63.833 62.300 -0.012 0.000 1.016 50 V CB -0.392 31.432 31.823 0.003 0.000 0.650 50 V HN 0.482 nan 8.190 nan 0.000 0.449 51 L N 0.282 121.488 121.223 -0.030 0.000 2.103 51 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 51 L C 2.368 179.219 176.870 -0.031 0.000 1.080 51 L CA 2.996 57.817 54.840 -0.033 0.000 0.764 51 L CB -1.036 41.007 42.059 -0.026 0.000 0.890 51 L HN 0.540 nan 8.230 nan 0.000 0.435 52 E N -0.104 120.075 120.200 -0.035 0.000 2.001 52 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 52 E C 2.328 178.914 176.600 -0.023 0.000 0.994 52 E CA 1.648 58.029 56.400 -0.031 0.000 0.815 52 E CB -0.424 29.250 29.700 -0.043 0.000 0.770 52 E HN 0.447 nan 8.360 nan 0.000 0.453 53 S N -0.661 115.026 115.700 -0.023 0.000 2.461 53 S HA -0.236 4.233 4.470 -0.000 0.000 0.246 53 S C 1.755 176.351 174.600 -0.007 0.000 1.007 53 S CA 1.335 59.527 58.200 -0.013 0.000 0.976 53 S CB -0.385 62.808 63.200 -0.011 0.000 0.763 53 S HN 0.380 nan 8.310 nan 0.000 0.508 54 A N 1.218 124.028 122.820 -0.016 0.000 1.843 54 A HA 0.375 4.695 4.320 -0.000 0.000 0.213 54 A C 2.540 180.122 177.584 -0.004 0.000 1.202 54 A CA 1.447 53.473 52.037 -0.018 0.000 0.607 54 A CB -1.559 17.416 19.000 -0.041 0.000 0.847 54 A HN 0.781 nan 8.150 nan 0.000 0.445 55 A N 0.106 122.921 122.820 -0.009 0.000 1.917 55 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 55 A C 2.495 180.088 177.584 0.015 0.000 1.182 55 A CA 2.512 54.550 52.037 0.002 0.000 0.633 55 A CB -1.172 17.827 19.000 -0.001 0.000 0.819 55 A HN 1.122 nan 8.150 nan 0.000 0.448 56 A N 0.507 123.333 122.820 0.010 0.000 1.849 56 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 56 A C 1.887 179.489 177.584 0.031 0.000 1.202 56 A CA 1.986 54.031 52.037 0.013 0.000 0.629 56 A CB -1.190 17.813 19.000 0.005 0.000 0.834 56 A HN 0.748 nan 8.150 nan 0.000 0.447 57 N N 0.174 118.901 118.700 0.046 0.000 2.137 57 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 57 N C 1.920 177.539 175.510 0.182 0.000 1.017 57 N CA 1.036 54.145 53.050 0.098 0.000 0.859 57 N CB -0.306 38.254 38.487 0.122 0.000 1.002 57 N HN 0.546 nan 8.380 nan 0.000 0.428 58 A N 0.835 123.731 122.820 0.127 0.000 1.940 58 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 58 A C 2.375 180.026 177.584 0.111 0.000 1.176 58 A CA 1.471 53.583 52.037 0.126 0.000 0.631 58 A CB -0.601 18.426 19.000 0.044 0.000 0.814 58 A HN 0.135 nan 8.150 nan 0.000 0.446 59 V N 0.018 119.969 119.914 0.063 0.000 2.426 59 V HA -0.096 4.024 4.120 -0.000 0.000 0.242 59 V C 1.441 177.543 176.094 0.014 0.000 1.036 59 V CA 1.751 64.073 62.300 0.037 0.000 1.044 59 V CB -0.902 30.934 31.823 0.022 0.000 0.688 59 V HN 0.521 nan 8.190 nan 0.000 0.462 60 N N 0.440 119.141 118.700 0.001 0.000 2.383 60 N HA 0.057 4.797 4.740 -0.000 0.000 0.192 60 N C 0.884 176.343 175.510 -0.085 0.000 1.141 60 N CA 0.460 53.492 53.050 -0.030 0.000 0.851 60 N CB -0.064 38.409 38.487 -0.023 0.000 0.976 60 N HN 0.602 nan 8.380 nan 0.000 0.465 61 N N -1.783 116.832 118.700 -0.141 0.000 1.941 61 N HA 0.106 4.846 4.740 -0.000 0.000 0.229 61 N C -0.370 174.729 175.510 -0.685 0.000 1.397 61 N CA 0.099 52.907 53.050 -0.403 0.000 0.824 61 N CB 0.567 38.761 38.487 -0.488 0.000 1.083 61 N HN 0.157 nan 8.380 nan 0.000 0.488 62 H N 0.138 119.206 119.070 -0.003 0.000 3.233 62 H HA 0.045 4.601 4.556 -0.000 0.000 0.252 62 H C -0.899 174.429 175.328 0.001 0.000 1.175 62 H CA -0.418 55.629 56.048 -0.002 0.000 1.018 62 H CB 0.261 30.021 29.762 -0.003 0.000 2.006 62 H HN 0.158 nan 8.280 nan 0.000 0.714 63 D N 1.540 121.974 120.400 0.056 0.000 2.859 63 D HA -0.255 4.385 4.640 -0.000 0.000 0.214 63 D C -0.085 176.245 176.300 0.050 0.000 1.250 63 D CA 0.652 54.675 54.000 0.038 0.000 0.635 63 D CB -1.181 39.629 40.800 0.016 0.000 0.961 63 D HN 0.497 nan 8.370 nan 0.000 0.395 64 M N -0.563 119.075 119.600 0.063 0.000 2.368 64 M HA 0.412 4.892 4.480 -0.000 0.000 0.311 64 M C 0.677 177.002 176.300 0.042 0.000 1.168 64 M CA -0.939 54.393 55.300 0.052 0.000 1.044 64 M CB 1.110 33.744 32.600 0.056 0.000 1.506 64 M HN -0.095 nan 8.290 nan 0.000 0.475 65 L N 1.473 122.720 121.223 0.040 0.000 2.281 65 L HA 0.165 4.505 4.340 -0.000 0.000 0.285 65 L C 1.491 178.385 176.870 0.039 0.000 1.074 65 L CA -0.180 54.681 54.840 0.035 0.000 0.817 65 L CB 0.568 42.646 42.059 0.031 0.000 1.168 65 L HN 0.874 nan 8.230 nan 0.000 0.434 66 E N 2.153 122.372 120.200 0.032 0.000 2.233 66 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 66 E C 0.597 177.219 176.600 0.035 0.000 1.004 66 E CA 1.696 58.114 56.400 0.030 0.000 0.819 66 E CB 0.273 29.985 29.700 0.021 0.000 0.738 66 E HN 0.679 nan 8.360 nan 0.000 0.478 67 D N -0.381 120.040 120.400 0.035 0.000 2.363 67 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 67 D C 1.428 177.759 176.300 0.052 0.000 1.020 67 D CA 0.691 54.712 54.000 0.036 0.000 0.892 67 D CB 0.127 40.945 40.800 0.029 0.000 0.900 67 D HN 0.518 nan 8.370 nan 0.000 0.531 68 R N -0.437 120.104 120.500 0.068 0.000 2.650 68 R HA 0.096 4.436 4.340 -0.000 0.000 0.212 68 R C 0.509 176.895 176.300 0.143 0.000 0.904 68 R CA -0.412 55.747 56.100 0.098 0.000 1.021 68 R CB -0.484 29.879 30.300 0.105 0.000 1.519 68 R HN -0.077 nan 8.270 nan 0.000 0.639 69 L N 1.534 122.836 121.223 0.132 0.000 2.516 69 L HA 0.248 4.588 4.340 -0.000 0.000 0.288 69 L C 0.075 177.072 176.870 0.212 0.000 1.246 69 L CA -0.618 54.321 54.840 0.166 0.000 0.844 69 L CB -0.770 41.329 42.059 0.068 0.000 1.106 69 L HN 0.273 nan 8.230 nan 0.000 0.509 70 Y N -1.742 118.568 120.300 0.017 0.000 2.689 70 Y HA 0.757 5.307 4.550 -0.000 0.000 0.333 70 Y C -0.674 175.233 175.900 0.011 0.000 1.190 70 Y CA -1.838 56.270 58.100 0.013 0.000 1.063 70 Y CB 1.090 39.559 38.460 0.015 0.000 1.294 70 Y HN 0.258 nan 8.280 nan 0.000 0.466 71 V N 3.471 123.297 119.914 -0.147 0.000 2.302 71 V HA 0.056 4.176 4.120 -0.000 0.000 0.244 71 V C 1.304 177.174 176.094 -0.374 0.000 1.160 71 V CA 0.172 62.334 62.300 -0.230 0.000 1.127 71 V CB -0.007 31.796 31.823 -0.033 0.000 1.253 71 V HN 0.910 nan 8.190 nan 0.000 0.496 72 K N 3.249 123.234 120.400 -0.693 0.000 2.209 72 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 72 K C 0.629 177.175 176.600 -0.090 0.000 1.048 72 K CA 1.308 57.334 56.287 -0.437 0.000 0.940 72 K CB 0.180 32.455 32.500 -0.375 0.000 0.729 72 K HN 0.780 nan 8.250 nan 0.000 0.451 73 A N -0.968 121.806 122.820 -0.077 0.000 2.522 73 A HA 0.610 4.930 4.320 -0.000 0.000 0.294 73 A C -1.825 175.777 177.584 0.030 0.000 1.001 73 A CA -0.405 51.650 52.037 0.029 0.000 0.642 73 A CB 0.805 19.855 19.000 0.083 0.000 1.326 73 A HN 0.237 nan 8.150 nan 0.000 0.435 74 A N 0.234 123.109 122.820 0.092 0.000 2.549 74 A HA 0.686 5.006 4.320 -0.000 0.000 0.306 74 A C -1.123 176.495 177.584 0.057 0.000 1.053 74 A CA 0.082 52.108 52.037 -0.019 0.000 0.892 74 A CB -0.109 18.860 19.000 -0.051 0.000 1.329 74 A HN 2.319 nan 8.150 nan 0.000 0.388 75 Y N -0.634 119.674 120.300 0.014 0.000 2.669 75 Y HA 0.875 5.425 4.550 -0.000 0.000 0.335 75 Y C -0.732 175.185 175.900 0.028 0.000 1.116 75 Y CA -1.736 56.375 58.100 0.019 0.000 1.081 75 Y CB 1.727 40.197 38.460 0.016 0.000 1.297 75 Y HN 1.124 nan 8.280 nan 0.000 0.484 76 V N 2.453 122.488 119.914 0.201 0.000 2.532 76 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 76 V C -1.644 174.531 176.094 0.136 0.000 1.036 76 V CA -0.434 61.932 62.300 0.109 0.000 0.876 76 V CB 1.074 32.922 31.823 0.041 0.000 1.012 76 V HN 0.941 nan 8.190 nan 0.000 0.432 77 D N 4.450 124.946 120.400 0.159 0.000 2.277 77 D HA 0.297 4.937 4.640 -0.000 0.000 0.250 77 D C -0.495 175.768 176.300 -0.063 0.000 1.032 77 D CA -0.364 53.694 54.000 0.098 0.000 0.947 77 D CB 2.403 43.313 40.800 0.184 0.000 1.159 77 D HN 0.707 nan 8.370 nan 0.000 0.460 78 E N 0.285 120.426 120.200 -0.098 0.000 2.194 78 E HA 0.407 4.757 4.350 -0.000 0.000 0.284 78 E C -0.030 176.369 176.600 -0.334 0.000 1.035 78 E CA -0.554 55.724 56.400 -0.202 0.000 0.836 78 E CB 0.847 30.477 29.700 -0.117 0.000 1.070 78 E HN 0.504 nan 8.360 nan 0.000 0.401 79 G N 4.448 112.883 108.800 -0.609 0.000 2.557 79 G HA2 0.303 4.263 3.960 -0.000 0.000 0.292 79 G HA3 0.303 4.263 3.960 -0.000 0.000 0.292 79 G C -2.272 172.457 174.900 -0.284 0.000 1.237 79 G CA -1.141 43.615 45.100 -0.573 0.000 0.978 79 G HN 0.519 nan 8.290 nan 0.000 0.498 80 P HA 0.202 nan 4.420 nan 0.000 0.266 80 P C 0.072 177.276 177.300 -0.160 0.000 1.193 80 P CA 0.098 63.099 63.100 -0.165 0.000 0.770 80 P CB 0.681 32.275 31.700 -0.176 0.000 0.836 81 A N 2.739 125.494 122.820 -0.110 0.000 2.296 81 A HA 0.384 4.704 4.320 -0.000 0.000 0.264 81 A C -0.305 177.230 177.584 -0.081 0.000 1.097 81 A CA -0.230 51.752 52.037 -0.091 0.000 0.811 81 A CB -0.118 18.843 19.000 -0.065 0.000 1.072 81 A HN 0.546 nan 8.150 nan 0.000 0.495 82 L N 0.957 122.140 121.223 -0.066 0.000 2.401 82 L HA 0.359 4.699 4.340 -0.000 0.000 0.263 82 L C -0.496 176.353 176.870 -0.036 0.000 1.004 82 L CA -0.156 54.653 54.840 -0.051 0.000 0.881 82 L CB 0.681 42.710 42.059 -0.050 0.000 1.219 82 L HN 0.657 nan 8.230 nan 0.000 0.441 83 K N 5.090 125.472 120.400 -0.029 0.000 2.234 83 K HA 0.596 4.916 4.320 -0.000 0.000 0.282 83 K C -0.508 176.082 176.600 -0.017 0.000 1.039 83 K CA -0.728 55.545 56.287 -0.023 0.000 0.928 83 K CB 1.225 33.713 32.500 -0.021 0.000 1.039 83 K HN 0.349 nan 8.250 nan 0.000 0.470 84 R N 1.032 121.523 120.500 -0.015 0.000 2.795 84 R HA 0.318 4.658 4.340 -0.000 0.000 0.275 84 R C -0.147 176.148 176.300 -0.010 0.000 0.981 84 R CA -0.955 55.138 56.100 -0.011 0.000 0.917 84 R CB 1.291 31.584 30.300 -0.010 0.000 1.202 84 R HN 0.566 nan 8.270 nan 0.000 0.469 85 V N -0.205 119.705 119.914 -0.007 0.000 3.264 85 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 85 V C -0.268 175.823 176.094 -0.006 0.000 1.086 85 V CA -0.594 61.702 62.300 -0.007 0.000 1.090 85 V CB 1.045 32.864 31.823 -0.005 0.000 1.112 85 V HN 0.574 nan 8.190 nan 0.000 0.472 86 L N 3.108 124.328 121.223 -0.006 0.000 2.549 86 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 86 L C -2.724 174.143 176.870 -0.004 0.000 1.109 86 L CA -1.576 53.260 54.840 -0.005 0.000 0.900 86 L CB 0.848 42.903 42.059 -0.006 0.000 1.119 86 L HN 0.604 nan 8.230 nan 0.000 0.471 87 P HA 0.228 nan 4.420 nan 0.000 0.263 87 P C -0.870 176.428 177.300 -0.003 0.000 1.175 87 P CA 0.275 63.373 63.100 -0.003 0.000 0.761 87 P CB 0.472 32.170 31.700 -0.003 0.000 0.794 88 R N 2.107 122.606 120.500 -0.003 0.000 2.771 88 R HA 0.719 5.059 4.340 -0.000 0.000 0.274 88 R C -0.623 175.675 176.300 -0.003 0.000 0.987 88 R CA -0.888 55.210 56.100 -0.003 0.000 0.908 88 R CB 1.301 31.599 30.300 -0.003 0.000 1.213 88 R HN 0.508 nan 8.270 nan 0.000 0.468 89 A N 1.730 124.548 122.820 -0.002 0.000 2.609 89 A HA 0.039 4.359 4.320 -0.000 0.000 0.235 89 A C 0.080 177.663 177.584 -0.002 0.000 1.092 89 A CA 0.871 52.907 52.037 -0.002 0.000 0.780 89 A CB -0.075 18.924 19.000 -0.002 0.000 1.031 89 A HN 0.923 nan 8.150 nan 0.000 0.515 90 R N -0.350 120.149 120.500 -0.002 0.000 3.952 90 R HA -0.325 4.015 4.340 -0.000 0.000 0.310 90 R C 1.243 177.542 176.300 -0.002 0.000 1.248 90 R CA 1.414 57.513 56.100 -0.002 0.000 0.912 90 R CB -2.047 28.252 30.300 -0.002 0.000 1.290 90 R HN 2.392 nan 8.270 nan 0.000 0.549 91 G N -0.535 108.263 108.800 -0.002 0.000 2.194 91 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.236 91 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.236 91 G C 0.264 175.163 174.900 -0.002 0.000 0.987 91 G CA 0.238 45.336 45.100 -0.002 0.000 0.635 91 G HN 0.334 nan 8.290 nan 0.000 0.520 92 R N 0.412 120.910 120.500 -0.002 0.000 2.801 92 R HA 0.559 4.899 4.340 -0.000 0.000 0.273 92 R C 0.192 176.490 176.300 -0.003 0.000 1.080 92 R CA 0.665 56.763 56.100 -0.003 0.000 1.197 92 R CB 0.569 30.867 30.300 -0.003 0.000 1.109 92 R HN 0.951 nan 8.270 nan 0.000 0.535 93 A N 2.064 124.881 122.820 -0.004 0.000 2.599 93 A HA 0.230 4.550 4.320 -0.000 0.000 0.281 93 A C -1.271 176.310 177.584 -0.005 0.000 1.137 93 A CA -0.982 51.053 52.037 -0.004 0.000 0.767 93 A CB 0.767 19.765 19.000 -0.004 0.000 1.266 93 A HN 0.593 nan 8.150 nan 0.000 0.420 94 D N 1.727 122.123 120.400 -0.005 0.000 2.344 94 D HA 0.391 5.031 4.640 -0.000 0.000 0.244 94 D C 0.467 176.762 176.300 -0.007 0.000 1.134 94 D CA 0.273 54.269 54.000 -0.006 0.000 0.930 94 D CB 1.366 42.162 40.800 -0.006 0.000 1.175 94 D HN 0.661 nan 8.370 nan 0.000 0.437 95 I N -1.188 119.377 120.570 -0.008 0.000 2.359 95 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 95 I C -0.491 175.619 176.117 -0.012 0.000 1.018 95 I CA -1.001 60.293 61.300 -0.010 0.000 1.173 95 I CB 0.937 38.931 38.000 -0.010 0.000 1.326 95 I HN 0.030 nan 8.210 nan 0.000 0.462 96 I N 6.538 127.101 120.570 -0.012 0.000 2.396 96 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 96 I C 0.152 176.259 176.117 -0.018 0.000 1.056 96 I CA 0.162 61.454 61.300 -0.013 0.000 1.365 96 I CB 0.376 38.369 38.000 -0.012 0.000 1.407 96 I HN 0.552 nan 8.210 nan 0.000 0.509 97 K N 7.805 128.192 120.400 -0.021 0.000 2.284 97 K HA 0.243 4.562 4.320 -0.000 0.000 0.287 97 K C -0.398 176.184 176.600 -0.031 0.000 1.081 97 K CA -0.478 55.792 56.287 -0.028 0.000 0.910 97 K CB 0.619 33.101 32.500 -0.030 0.000 1.088 97 K HN 0.434 nan 8.250 nan 0.000 0.478 98 K N 4.668 125.048 120.400 -0.034 0.000 2.250 98 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 98 K C 0.113 176.680 176.600 -0.055 0.000 1.098 98 K CA -0.234 56.030 56.287 -0.038 0.000 0.916 98 K CB 0.886 33.367 32.500 -0.032 0.000 1.209 98 K HN 0.381 nan 8.250 nan 0.000 0.461 99 R N 0.624 121.087 120.500 -0.061 0.000 2.652 99 R HA 0.285 4.625 4.340 -0.000 0.000 0.272 99 R C 0.519 176.754 176.300 -0.107 0.000 1.162 99 R CA -0.241 55.809 56.100 -0.084 0.000 1.199 99 R CB 0.753 31.008 30.300 -0.075 0.000 1.166 99 R HN 0.394 nan 8.270 nan 0.000 0.597 100 T N -1.027 113.440 114.554 -0.146 0.000 2.816 100 T HA 0.426 4.775 4.350 -0.000 0.000 0.299 100 T C -1.462 173.100 174.700 -0.231 0.000 1.230 100 T CA -0.570 61.425 62.100 -0.175 0.000 1.007 100 T CB 1.633 70.389 68.868 -0.188 0.000 1.289 100 T HN 0.484 nan 8.240 nan 0.000 0.508 101 S N 0.810 116.379 115.700 -0.218 0.000 2.541 101 S HA 0.534 5.004 4.470 -0.000 0.000 0.280 101 S C -1.613 172.916 174.600 -0.118 0.000 1.112 101 S CA -0.730 57.340 58.200 -0.216 0.000 0.925 101 S CB 1.021 64.146 63.200 -0.125 0.000 1.067 101 S HN 0.755 nan 8.310 nan 0.000 0.479 102 H N 1.400 120.472 119.070 0.004 0.000 2.551 102 H HA 0.513 5.069 4.556 -0.000 0.000 0.321 102 H C -0.679 174.641 175.328 -0.013 0.000 1.028 102 H CA -0.686 55.376 56.048 0.023 0.000 1.215 102 H CB 0.762 30.561 29.762 0.062 0.000 1.414 102 H HN 0.398 nan 8.280 nan 0.000 0.480 103 I N 3.341 123.954 120.570 0.071 0.000 2.330 103 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 103 I C -0.122 175.913 176.117 -0.136 0.000 1.001 103 I CA -0.541 60.736 61.300 -0.038 0.000 1.193 103 I CB 1.468 39.464 38.000 -0.007 0.000 1.345 103 I HN 0.504 nan 8.210 nan 0.000 0.461 104 T N 5.606 119.943 114.554 -0.361 0.000 2.867 104 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 104 T C -0.164 174.296 174.700 -0.399 0.000 1.000 104 T CA -0.559 61.256 62.100 -0.475 0.000 1.042 104 T CB 2.156 70.433 68.868 -0.985 0.000 0.973 104 T HN 0.310 nan 8.240 nan 0.000 0.465 105 V N 4.440 124.214 119.914 -0.233 0.000 2.524 105 V HA 0.462 4.582 4.120 -0.000 0.000 0.297 105 V C -0.214 175.806 176.094 -0.124 0.000 1.035 105 V CA -1.020 61.186 62.300 -0.158 0.000 0.867 105 V CB 1.226 32.988 31.823 -0.102 0.000 1.004 105 V HN 0.902 nan 8.190 nan 0.000 0.426 106 I N 2.685 123.190 120.570 -0.109 0.000 2.377 106 I HA 0.746 4.916 4.170 -0.000 0.000 0.293 106 I C -1.308 174.712 176.117 -0.163 0.000 0.987 106 I CA -0.644 60.592 61.300 -0.107 0.000 1.185 106 I CB 1.655 39.617 38.000 -0.063 0.000 1.341 106 I HN 0.298 nan 8.210 nan 0.000 0.455 107 L N 5.398 126.520 121.223 -0.169 0.000 2.334 107 L HA 0.903 5.243 4.340 -0.000 0.000 0.272 107 L C 0.474 177.202 176.870 -0.236 0.000 1.020 107 L CA -0.259 54.445 54.840 -0.225 0.000 0.812 107 L CB 1.642 43.622 42.059 -0.132 0.000 1.264 107 L HN 0.909 nan 8.230 nan 0.000 0.439 108 G N 0.409 109.010 108.800 -0.332 0.000 2.660 108 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 108 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 108 G C -1.038 173.939 174.900 0.127 0.000 1.369 108 G CA -0.506 44.514 45.100 -0.134 0.000 0.912 108 G HN 0.370 nan 8.290 nan 0.000 0.479 109 E N 0.460 120.761 120.200 0.167 0.000 2.414 109 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 109 E C 1.117 177.888 176.600 0.284 0.000 1.000 109 E CA -0.210 56.299 56.400 0.182 0.000 0.914 109 E CB 2.007 31.767 29.700 0.100 0.000 0.948 109 E HN 0.644 nan 8.360 nan 0.000 0.444 110 K N 3.171 123.712 120.400 0.235 0.000 2.052 110 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 110 K C 0.922 177.629 176.600 0.179 0.000 1.053 110 K CA 2.179 58.584 56.287 0.195 0.000 0.934 110 K CB 0.101 32.735 32.500 0.223 0.000 0.717 110 K HN 0.804 nan 8.250 nan 0.000 0.450 111 H N -4.556 114.508 119.070 -0.010 0.000 2.864 111 H HA 0.443 4.999 4.556 -0.000 0.000 0.265 111 H C -0.685 174.640 175.328 -0.005 0.000 1.452 111 H CA -0.576 55.455 56.048 -0.029 0.000 1.153 111 H CB 0.017 29.737 29.762 -0.069 0.000 1.792 111 H HN 0.267 nan 8.280 nan 0.000 0.472 112 G N 0.000 108.681 108.800 -0.198 0.000 5.446 112 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 112 G CA 0.000 44.962 45.100 -0.231 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925