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 1jwn_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.539 174.600 -0.102 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 3 V N 6.503 126.255 119.914 -0.271 0.000 2.568 3 V HA -0.092 4.029 4.120 0.001 0.000 0.253 3 V C 1.475 177.341 176.094 -0.381 0.000 1.072 3 V CA 2.112 64.184 62.300 -0.380 0.000 1.084 3 V CB -0.787 30.727 31.823 -0.515 0.000 0.676 3 V HN 0.921 nan 8.190 nan 0.000 0.469 4 Y N 0.647 120.914 120.300 -0.055 0.000 2.163 4 Y HA -0.114 4.437 4.550 0.001 0.000 0.288 4 Y C 2.581 178.452 175.900 -0.049 0.000 1.136 4 Y CA 1.704 59.773 58.100 -0.050 0.000 1.147 4 Y CB -0.772 37.664 38.460 -0.039 0.000 0.987 4 Y HN 0.306 nan 8.280 nan 0.000 0.509 5 D N -0.097 120.362 120.400 0.100 0.000 2.178 5 D HA -0.124 4.517 4.640 0.001 0.000 0.202 5 D C 2.209 178.503 176.300 -0.009 0.000 0.974 5 D CA 1.267 55.291 54.000 0.040 0.000 0.841 5 D CB -0.283 40.536 40.800 0.033 0.000 0.953 5 D HN 0.379 nan 8.370 nan 0.000 0.478 6 A N 1.454 124.247 122.820 -0.046 0.000 1.873 6 A HA -0.009 4.311 4.320 0.001 0.000 0.215 6 A C 2.357 179.891 177.584 -0.083 0.000 1.186 6 A CA 1.881 53.874 52.037 -0.073 0.000 0.616 6 A CB -0.657 18.277 19.000 -0.111 0.000 0.823 6 A HN 0.223 nan 8.150 nan 0.000 0.442 7 A N -0.355 122.407 122.820 -0.096 0.000 2.070 7 A HA 0.217 4.537 4.320 0.001 0.000 0.220 7 A C 2.240 179.788 177.584 -0.060 0.000 1.159 7 A CA 1.712 53.691 52.037 -0.096 0.000 0.656 7 A CB -0.712 18.230 19.000 -0.096 0.000 0.800 7 A HN 1.049 nan 8.150 nan 0.000 0.453 8 A N -1.324 121.477 122.820 -0.033 0.000 2.167 8 A HA -0.012 4.308 4.320 0.001 0.000 0.214 8 A C 1.858 179.423 177.584 -0.032 0.000 1.151 8 A CA 0.922 52.946 52.037 -0.022 0.000 0.735 8 A CB -0.200 18.799 19.000 -0.003 0.000 0.802 8 A HN 0.449 nan 8.150 nan 0.000 0.467 9 Q N -0.271 119.503 119.800 -0.042 0.000 2.435 9 Q HA 0.119 4.459 4.340 0.001 0.000 0.207 9 Q C 0.198 176.166 176.000 -0.053 0.000 0.956 9 Q CA 0.406 56.183 55.803 -0.043 0.000 0.917 9 Q CB -0.225 28.487 28.738 -0.044 0.000 0.997 9 Q HN 0.631 nan 8.270 nan 0.000 0.497 10 L N 3.044 124.227 121.223 -0.067 0.000 2.404 10 L HA 0.100 4.440 4.340 0.001 0.000 0.277 10 L C 0.698 177.531 176.870 -0.062 0.000 1.184 10 L CA -0.309 54.483 54.840 -0.080 0.000 1.013 10 L CB -0.505 41.491 42.059 -0.105 0.000 1.318 10 L HN 0.024 nan 8.230 nan 0.000 0.435 11 T N -1.454 113.069 114.554 -0.052 0.000 2.788 11 T HA 0.375 4.725 4.350 0.001 0.000 0.280 11 T C 1.452 176.128 174.700 -0.039 0.000 0.984 11 T CA -0.115 61.961 62.100 -0.040 0.000 0.972 11 T CB 1.706 70.555 68.868 -0.032 0.000 1.039 11 T HN 0.432 nan 8.240 nan 0.000 0.530 12 A N 0.644 123.447 122.820 -0.029 0.000 1.917 12 A HA -0.145 4.175 4.320 0.001 0.000 0.219 12 A C 2.062 179.633 177.584 -0.021 0.000 1.182 12 A CA 1.911 53.935 52.037 -0.022 0.000 0.633 12 A CB -1.085 17.907 19.000 -0.014 0.000 0.819 12 A HN 0.914 nan 8.150 nan 0.000 0.448 13 D N -0.405 119.982 120.400 -0.022 0.000 2.117 13 D HA -0.083 4.557 4.640 0.001 0.000 0.198 13 D C 2.122 178.404 176.300 -0.030 0.000 0.982 13 D CA 1.474 55.462 54.000 -0.021 0.000 0.828 13 D CB -0.420 40.365 40.800 -0.026 0.000 0.967 13 D HN 0.238 nan 8.370 nan 0.000 0.464 14 V N 1.614 121.500 119.914 -0.046 0.000 2.343 14 V HA -0.225 3.895 4.120 0.001 0.000 0.247 14 V C 2.373 178.417 176.094 -0.084 0.000 1.051 14 V CA 1.496 63.756 62.300 -0.067 0.000 1.036 14 V CB -0.350 31.425 31.823 -0.080 0.000 0.654 14 V HN 0.173 nan 8.190 nan 0.000 0.451 15 K N 0.099 120.453 120.400 -0.078 0.000 2.057 15 K HA -0.241 4.080 4.320 0.001 0.000 0.207 15 K C 2.270 178.843 176.600 -0.045 0.000 1.049 15 K CA 1.595 57.830 56.287 -0.087 0.000 0.931 15 K CB -0.216 32.243 32.500 -0.069 0.000 0.714 15 K HN 0.347 nan 8.250 nan 0.000 0.440 16 K N 1.010 121.407 120.400 -0.005 0.000 2.097 16 K HA -0.149 4.172 4.320 0.001 0.000 0.205 16 K C 1.481 178.141 176.600 0.101 0.000 1.050 16 K CA 1.565 57.878 56.287 0.043 0.000 0.938 16 K CB 0.141 32.669 32.500 0.047 0.000 0.718 16 K HN 0.034 nan 8.250 nan 0.000 0.442 17 D N 0.773 121.233 120.400 0.100 0.000 2.144 17 D HA -0.126 4.514 4.640 0.001 0.000 0.200 17 D C 1.929 178.369 176.300 0.234 0.000 0.978 17 D CA 0.795 54.944 54.000 0.249 0.000 0.833 17 D CB -0.011 40.851 40.800 0.104 0.000 0.961 17 D HN 0.215 nan 8.370 nan 0.000 0.470 18 L N 0.414 121.633 121.223 -0.007 0.000 2.017 18 L HA -0.146 4.194 4.340 0.001 0.000 0.208 18 L C 2.662 179.536 176.870 0.007 0.000 1.073 18 L CA 1.186 55.895 54.840 -0.218 0.000 0.745 18 L CB -0.210 41.584 42.059 -0.440 0.000 0.894 18 L HN -0.052 nan 8.230 nan 0.000 0.432 19 R N -0.183 120.342 120.500 0.041 0.000 2.073 19 R HA -0.157 4.184 4.340 0.001 0.000 0.234 19 R C 1.979 178.388 176.300 0.181 0.000 1.134 19 R CA 1.608 57.782 56.100 0.123 0.000 0.952 19 R CB -0.375 29.974 30.300 0.080 0.000 0.850 19 R HN 0.384 nan 8.270 nan 0.000 0.433 20 D N 0.122 120.626 120.400 0.174 0.000 2.117 20 D HA -0.124 4.516 4.640 0.001 0.000 0.197 20 D C 2.027 178.369 176.300 0.071 0.000 0.987 20 D CA 1.870 55.975 54.000 0.176 0.000 0.829 20 D CB -0.168 40.792 40.800 0.267 0.000 0.961 20 D HN 0.248 nan 8.370 nan 0.000 0.460 21 S N -0.346 115.339 115.700 -0.024 0.000 2.406 21 S HA -0.122 4.349 4.470 0.001 0.000 0.228 21 S C 1.982 176.470 174.600 -0.186 0.000 1.020 21 S CA 0.150 58.028 58.200 -0.537 0.000 0.965 21 S CB -0.837 62.123 63.200 -0.399 0.000 0.798 21 S HN 0.495 nan 8.310 nan 0.000 0.488 22 W N 2.970 124.283 121.300 0.022 0.000 2.425 22 W HA 0.014 4.674 4.660 0.001 0.000 0.277 22 W C 1.964 178.472 176.519 -0.017 0.000 1.231 22 W CA 1.289 58.688 57.345 0.091 0.000 1.248 22 W CB -0.164 29.413 29.460 0.195 0.000 1.117 22 W HN 0.397 nan 8.180 nan 0.000 0.568 23 K N 0.527 120.904 120.400 -0.038 0.000 2.152 23 K HA -0.189 4.131 4.320 0.001 0.000 0.206 23 K C 1.672 178.139 176.600 -0.223 0.000 1.048 23 K CA 1.817 58.034 56.287 -0.116 0.000 0.933 23 K CB -0.172 32.334 32.500 0.010 0.000 0.721 23 K HN 0.062 nan 8.250 nan 0.000 0.447 24 V N 1.878 121.658 119.914 -0.223 0.000 2.374 24 V HA -0.172 3.949 4.120 0.001 0.000 0.241 24 V C 2.239 178.143 176.094 -0.317 0.000 1.034 24 V CA 1.563 63.743 62.300 -0.200 0.000 1.037 24 V CB -0.394 31.388 31.823 -0.068 0.000 0.682 24 V HN 0.462 nan 8.190 nan 0.000 0.463 25 I N -0.013 120.304 120.570 -0.422 0.000 2.394 25 I HA 0.025 4.196 4.170 0.001 0.000 0.251 25 I C 2.172 177.877 176.117 -0.686 0.000 1.136 25 I CA 1.923 62.946 61.300 -0.460 0.000 1.425 25 I CB -0.991 36.755 38.000 -0.423 0.000 1.079 25 I HN 0.241 nan 8.210 nan 0.000 0.425 26 G N 1.195 109.297 108.800 -1.165 0.000 2.679 26 G HA2 -0.158 3.802 3.960 0.001 0.000 0.212 26 G HA3 -0.158 3.802 3.960 0.001 0.000 0.212 26 G C 1.716 176.167 174.900 -0.749 0.000 1.137 26 G CA 0.719 44.880 45.100 -1.566 0.000 0.787 26 G HN 0.605 nan 8.290 nan 0.000 0.534 27 S N -0.510 114.886 115.700 -0.508 0.000 2.423 27 S HA -0.061 4.410 4.470 0.001 0.000 0.231 27 S C 0.800 175.265 174.600 -0.225 0.000 1.014 27 S CA 1.055 59.080 58.200 -0.291 0.000 0.965 27 S CB 0.177 63.252 63.200 -0.209 0.000 0.785 27 S HN 0.211 nan 8.310 nan 0.000 0.495 28 D N 0.437 120.687 120.400 -0.251 0.000 2.400 28 D HA 0.361 5.001 4.640 0.001 0.000 0.272 28 D C 0.462 176.643 176.300 -0.198 0.000 1.220 28 D CA -0.472 53.421 54.000 -0.178 0.000 0.897 28 D CB 0.836 41.554 40.800 -0.137 0.000 1.134 28 D HN 0.102 nan 8.370 nan 0.000 0.507 29 K N 1.329 121.608 120.400 -0.203 0.000 2.097 29 K HA -0.126 4.195 4.320 0.001 0.000 0.206 29 K C 1.703 178.236 176.600 -0.111 0.000 1.049 29 K CA 0.810 56.977 56.287 -0.200 0.000 0.933 29 K CB 0.419 32.755 32.500 -0.275 0.000 0.717 29 K HN 0.203 nan 8.250 nan 0.000 0.442 30 K N 0.529 120.889 120.400 -0.067 0.000 2.031 30 K HA -0.091 4.229 4.320 0.001 0.000 0.205 30 K C 2.184 178.758 176.600 -0.043 0.000 1.049 30 K CA 1.381 57.650 56.287 -0.030 0.000 0.939 30 K CB -0.172 32.325 32.500 -0.006 0.000 0.717 30 K HN 0.189 nan 8.250 nan 0.000 0.438 31 G N 0.962 109.726 108.800 -0.061 0.000 2.414 31 G HA2 -0.229 3.732 3.960 0.001 0.000 0.215 31 G HA3 -0.229 3.732 3.960 0.001 0.000 0.215 31 G C 1.314 176.165 174.900 -0.082 0.000 1.188 31 G CA 0.676 45.737 45.100 -0.064 0.000 0.783 31 G HN 0.275 nan 8.290 nan 0.000 0.537 32 N N 1.144 119.777 118.700 -0.113 0.000 2.270 32 N HA -0.059 4.681 4.740 0.001 0.000 0.181 32 N C 2.347 177.791 175.510 -0.109 0.000 1.016 32 N CA 1.126 54.096 53.050 -0.133 0.000 0.870 32 N CB -0.568 37.806 38.487 -0.188 0.000 0.979 32 N HN 0.315 nan 8.380 nan 0.000 0.431 33 G N 1.055 109.803 108.800 -0.087 0.000 2.421 33 G HA2 -0.173 3.787 3.960 0.001 0.000 0.216 33 G HA3 -0.173 3.787 3.960 0.001 0.000 0.216 33 G C 1.713 176.592 174.900 -0.036 0.000 1.171 33 G CA 0.699 45.769 45.100 -0.049 0.000 0.775 33 G HN 0.173 nan 8.290 nan 0.000 0.543 34 V N 1.568 121.462 119.914 -0.033 0.000 2.358 34 V HA -0.107 4.013 4.120 0.001 0.000 0.246 34 V C 3.330 179.390 176.094 -0.057 0.000 1.047 34 V CA 1.941 64.229 62.300 -0.021 0.000 1.035 34 V CB -0.816 31.004 31.823 -0.006 0.000 0.658 34 V HN 0.475 nan 8.190 nan 0.000 0.452 35 A N -0.368 122.406 122.820 -0.076 0.000 1.940 35 A HA -0.171 4.150 4.320 0.001 0.000 0.219 35 A C 2.237 179.729 177.584 -0.152 0.000 1.176 35 A CA 1.771 53.748 52.037 -0.101 0.000 0.631 35 A CB -0.508 18.430 19.000 -0.104 0.000 0.814 35 A HN 0.501 nan 8.150 nan 0.000 0.446 36 L N -1.263 119.862 121.223 -0.163 0.000 2.017 36 L HA -0.198 4.142 4.340 0.001 0.000 0.208 36 L C 2.834 179.519 176.870 -0.307 0.000 1.073 36 L CA 1.146 55.837 54.840 -0.249 0.000 0.745 36 L CB -0.405 41.572 42.059 -0.136 0.000 0.894 36 L HN 0.338 nan 8.230 nan 0.000 0.432 37 M N -0.558 118.910 119.600 -0.221 0.000 2.132 37 M HA -0.131 4.350 4.480 0.001 0.000 0.263 37 M C 2.602 178.522 176.300 -0.635 0.000 1.065 37 M CA 2.262 57.300 55.300 -0.437 0.000 1.122 37 M CB -1.544 30.894 32.600 -0.269 0.000 1.365 37 M HN 0.426 nan 8.290 nan 0.000 0.411 38 T N -2.642 111.755 114.554 -0.261 0.000 2.867 38 T HA -0.090 4.261 4.350 0.001 0.000 0.268 38 T C 1.754 176.383 174.700 -0.119 0.000 1.057 38 T CA 1.901 63.950 62.100 -0.085 0.000 1.136 38 T CB -0.766 68.099 68.868 -0.004 0.000 0.874 38 T HN 0.279 nan 8.240 nan 0.000 0.466 39 T N 2.096 116.533 114.554 -0.195 0.000 2.821 39 T HA 0.087 4.438 4.350 0.001 0.000 0.267 39 T C 1.749 176.328 174.700 -0.202 0.000 1.046 39 T CA 1.096 63.091 62.100 -0.175 0.000 1.139 39 T CB -0.468 68.273 68.868 -0.211 0.000 0.871 39 T HN 0.274 nan 8.240 nan 0.000 0.454 40 L N 0.690 121.706 121.223 -0.344 0.000 2.046 40 L HA 0.012 4.353 4.340 0.001 0.000 0.208 40 L C 1.776 178.581 176.870 -0.108 0.000 1.077 40 L CA 1.834 56.490 54.840 -0.307 0.000 0.747 40 L CB -0.818 40.978 42.059 -0.438 0.000 0.896 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 F N -0.085 119.833 119.950 -0.052 0.000 2.325 41 F HA 0.051 4.578 4.527 0.001 0.000 0.299 41 F C 2.495 178.284 175.800 -0.019 0.000 1.090 41 F CA 0.630 58.612 58.000 -0.030 0.000 1.392 41 F CB -1.600 37.367 39.000 -0.056 0.000 1.053 41 F HN 0.209 nan 8.300 nan 0.000 0.521 42 A N -0.229 122.668 122.820 0.130 0.000 1.930 42 A HA -0.080 4.240 4.320 0.001 0.000 0.215 42 A C 1.774 179.384 177.584 0.043 0.000 1.176 42 A CA 1.648 53.726 52.037 0.068 0.000 0.632 42 A CB -0.526 18.489 19.000 0.025 0.000 0.819 42 A HN 0.202 nan 8.150 nan 0.000 0.445 43 D N -0.490 119.922 120.400 0.021 0.000 2.305 43 D HA 0.052 4.692 4.640 0.001 0.000 0.206 43 D C -0.348 175.977 176.300 0.042 0.000 0.974 43 D CA 0.664 54.673 54.000 0.014 0.000 0.871 43 D CB -0.085 40.703 40.800 -0.021 0.000 0.947 43 D HN 0.417 nan 8.370 nan 0.000 0.516 44 N N 0.464 119.209 118.700 0.075 0.000 2.752 44 N HA 0.058 4.798 4.740 0.001 0.000 0.260 44 N C 0.522 176.129 175.510 0.162 0.000 1.562 44 N CA -0.120 52.996 53.050 0.111 0.000 0.788 44 N CB 1.318 39.879 38.487 0.124 0.000 1.192 44 N HN -0.102 nan 8.380 nan 0.000 0.503 45 Q N 1.315 121.190 119.800 0.125 0.000 2.248 45 Q HA -0.238 4.102 4.340 0.001 0.000 0.208 45 Q C 1.543 177.612 176.000 0.115 0.000 0.984 45 Q CA 1.452 57.326 55.803 0.118 0.000 0.875 45 Q CB 0.275 29.051 28.738 0.063 0.000 0.910 45 Q HN 0.589 nan 8.270 nan 0.000 0.433 46 E N 0.017 120.284 120.200 0.111 0.000 2.204 46 E HA -0.193 4.158 4.350 0.001 0.000 0.195 46 E C 1.671 178.351 176.600 0.134 0.000 0.990 46 E CA 1.757 58.210 56.400 0.089 0.000 0.821 46 E CB -0.638 29.112 29.700 0.082 0.000 0.750 46 E HN 0.488 nan 8.360 nan 0.000 0.477 47 T N -0.533 114.188 114.554 0.277 0.000 2.995 47 T HA 0.017 4.367 4.350 0.001 0.000 0.269 47 T C 2.199 177.227 174.700 0.547 0.000 1.091 47 T CA 0.731 63.128 62.100 0.495 0.000 1.128 47 T CB -0.577 68.651 68.868 0.599 0.000 0.891 47 T HN 0.168 nan 8.240 nan 0.000 0.492 48 I N 1.966 122.733 120.570 0.328 0.000 2.236 48 I HA -0.150 4.021 4.170 0.001 0.000 0.249 48 I C 2.965 179.155 176.117 0.121 0.000 1.102 48 I CA 1.452 62.805 61.300 0.088 0.000 1.365 48 I CB -0.979 36.919 38.000 -0.170 0.000 1.051 48 I HN 0.462 nan 8.210 nan 0.000 0.420 49 G N -0.025 108.791 108.800 0.027 0.000 2.462 49 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 49 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 49 G C 1.367 176.212 174.900 -0.092 0.000 1.121 49 G CA 0.599 45.647 45.100 -0.086 0.000 0.758 49 G HN 0.332 nan 8.290 nan 0.000 0.559 50 Y N -0.611 119.694 120.300 0.008 0.000 2.439 50 Y HA 0.181 4.732 4.550 0.001 0.000 0.292 50 Y C 1.250 176.896 175.900 -0.423 0.000 1.130 50 Y CA 0.138 58.103 58.100 -0.225 0.000 1.254 50 Y CB -0.077 38.171 38.460 -0.352 0.000 1.000 50 Y HN 0.205 nan 8.280 nan 0.000 0.554 51 F N -0.654 119.366 119.950 0.116 0.000 2.837 51 F HA 0.230 4.757 4.527 0.001 0.000 0.298 51 F C 1.389 177.160 175.800 -0.047 0.000 1.161 51 F CA -0.538 57.474 58.000 0.020 0.000 1.353 51 F CB -0.157 38.860 39.000 0.029 0.000 0.951 51 F HN -0.164 nan 8.300 nan 0.000 0.508 52 K N 0.451 120.885 120.400 0.057 0.000 2.160 52 K HA -0.235 4.085 4.320 0.001 0.000 0.206 52 K C 2.231 178.841 176.600 0.018 0.000 1.047 52 K CA 1.179 57.474 56.287 0.013 0.000 0.930 52 K CB -0.104 32.388 32.500 -0.014 0.000 0.720 52 K HN 0.303 nan 8.250 nan 0.000 0.450 53 R N 1.335 121.852 120.500 0.028 0.000 2.148 53 R HA -0.065 4.275 4.340 0.001 0.000 0.227 53 R C 1.687 178.013 176.300 0.043 0.000 1.103 53 R CA 0.809 56.926 56.100 0.028 0.000 0.983 53 R CB -0.060 30.254 30.300 0.024 0.000 0.874 53 R HN 0.180 nan 8.270 nan 0.000 0.451 54 L N 0.382 121.644 121.223 0.065 0.000 2.610 54 L HA 0.165 4.506 4.340 0.001 0.000 0.232 54 L C 1.280 178.166 176.870 0.026 0.000 1.149 54 L CA 0.318 55.195 54.840 0.061 0.000 0.872 54 L CB -0.670 41.439 42.059 0.084 0.000 0.992 54 L HN 0.470 nan 8.230 nan 0.000 0.447 55 G N 1.289 110.094 108.800 0.008 0.000 2.539 55 G HA2 -0.368 3.593 3.960 0.001 0.000 0.256 55 G HA3 -0.368 3.593 3.960 0.001 0.000 0.256 55 G C -0.066 174.813 174.900 -0.036 0.000 1.233 55 G CA 0.054 45.148 45.100 -0.009 0.000 0.936 55 G HN 0.407 nan 8.290 nan 0.000 0.571 56 N N 0.908 119.588 118.700 -0.033 0.000 2.421 56 N HA 0.310 5.050 4.740 0.001 0.000 0.260 56 N C 1.667 177.144 175.510 -0.055 0.000 1.173 56 N CA 0.744 53.763 53.050 -0.051 0.000 0.960 56 N CB 0.921 39.388 38.487 -0.033 0.000 1.273 56 N HN 1.431 nan 8.380 nan 0.000 0.497 57 V N 1.413 121.258 119.914 -0.115 0.000 3.305 57 V HA -0.083 4.038 4.120 0.001 0.000 0.269 57 V C 1.753 177.831 176.094 -0.028 0.000 1.157 57 V CA 1.507 63.749 62.300 -0.097 0.000 1.157 57 V CB -1.098 30.522 31.823 -0.339 0.000 0.772 57 V HN 0.635 nan 8.190 nan 0.000 0.498 58 S N 0.112 115.786 115.700 -0.044 0.000 2.515 58 S HA -0.138 4.333 4.470 0.001 0.000 0.231 58 S C 1.773 176.378 174.600 0.009 0.000 0.987 58 S CA 1.077 59.273 58.200 -0.007 0.000 0.936 58 S CB -0.578 62.610 63.200 -0.020 0.000 0.766 58 S HN 0.752 nan 8.310 nan 0.000 0.528 59 Q N 1.088 120.891 119.800 0.006 0.000 2.436 59 Q HA 0.213 4.553 4.340 0.001 0.000 0.209 59 Q C 1.724 177.738 176.000 0.024 0.000 0.965 59 Q CA 0.233 56.044 55.803 0.012 0.000 0.910 59 Q CB -0.548 28.196 28.738 0.010 0.000 0.980 59 Q HN 0.734 nan 8.270 nan 0.000 0.491 60 G N 1.805 110.629 108.800 0.040 0.000 2.634 60 G HA2 -0.470 3.490 3.960 0.001 0.000 0.309 60 G HA3 -0.470 3.490 3.960 0.001 0.000 0.309 60 G C 0.682 175.608 174.900 0.044 0.000 1.265 60 G CA 0.700 45.829 45.100 0.049 0.000 0.998 60 G HN 0.348 nan 8.290 nan 0.000 0.551 61 M N 1.175 120.793 119.600 0.031 0.000 2.192 61 M HA 0.066 4.547 4.480 0.001 0.000 0.259 61 M C 2.683 179.000 176.300 0.028 0.000 1.071 61 M CA 2.917 58.233 55.300 0.027 0.000 1.082 61 M CB -0.748 31.861 32.600 0.014 0.000 1.373 61 M HN 1.304 nan 8.290 nan 0.000 0.408 62 A N -0.431 122.404 122.820 0.024 0.000 2.209 62 A HA -0.030 4.291 4.320 0.001 0.000 0.212 62 A C 1.099 178.699 177.584 0.026 0.000 1.158 62 A CA 0.555 52.605 52.037 0.021 0.000 0.742 62 A CB -0.923 18.086 19.000 0.015 0.000 0.790 62 A HN 0.582 nan 8.150 nan 0.000 0.472 63 N N 0.805 119.526 118.700 0.035 0.000 2.469 63 N HA 0.063 4.804 4.740 0.001 0.000 0.239 63 N C -0.461 175.080 175.510 0.051 0.000 1.053 63 N CA -0.217 52.857 53.050 0.039 0.000 0.937 63 N CB 0.622 39.135 38.487 0.043 0.000 1.163 63 N HN 0.125 nan 8.380 nan 0.000 0.509 64 D N 3.273 123.700 120.400 0.045 0.000 2.116 64 D HA -0.198 4.443 4.640 0.001 0.000 0.193 64 D C 1.262 177.605 176.300 0.071 0.000 0.998 64 D CA 1.580 55.611 54.000 0.052 0.000 0.836 64 D CB 0.363 41.188 40.800 0.041 0.000 0.951 64 D HN 0.602 nan 8.370 nan 0.000 0.449 65 K N -0.103 120.341 120.400 0.073 0.000 2.057 65 K HA -0.118 4.203 4.320 0.001 0.000 0.207 65 K C 2.069 178.754 176.600 0.141 0.000 1.049 65 K CA 0.445 56.790 56.287 0.097 0.000 0.931 65 K CB -0.180 32.368 32.500 0.080 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.440 66 L N 1.352 122.652 121.223 0.127 0.000 2.109 66 L HA -0.077 4.264 4.340 0.001 0.000 0.207 66 L C 2.278 179.254 176.870 0.177 0.000 1.086 66 L CA 1.514 56.455 54.840 0.169 0.000 0.760 66 L CB -0.332 41.808 42.059 0.136 0.000 0.910 66 L HN -0.003 nan 8.230 nan 0.000 0.437 67 R N -0.813 119.759 120.500 0.120 0.000 2.075 67 R HA -0.073 4.267 4.340 0.001 0.000 0.232 67 R C 2.166 178.528 176.300 0.103 0.000 1.126 67 R CA 1.220 57.377 56.100 0.094 0.000 0.963 67 R CB -0.640 29.699 30.300 0.065 0.000 0.858 67 R HN 0.523 nan 8.270 nan 0.000 0.435 68 G N -0.679 108.191 108.800 0.117 0.000 2.418 68 G HA2 -0.337 3.623 3.960 0.001 0.000 0.217 68 G HA3 -0.337 3.623 3.960 0.001 0.000 0.217 68 G C 1.241 176.225 174.900 0.140 0.000 1.158 68 G CA 1.246 46.414 45.100 0.115 0.000 0.771 68 G HN 0.515 nan 8.290 nan 0.000 0.545 69 H N 0.864 119.996 119.070 0.103 0.000 2.357 69 H HA 0.012 4.569 4.556 0.001 0.000 0.301 69 H C 2.676 178.075 175.328 0.117 0.000 1.082 69 H CA 1.979 58.103 56.048 0.127 0.000 1.342 69 H CB -0.077 29.781 29.762 0.160 0.000 1.389 69 H HN 0.273 nan 8.280 nan 0.000 0.511 70 S N 0.107 115.818 115.700 0.018 0.000 2.356 70 S HA -0.115 4.355 4.470 0.001 0.000 0.223 70 S C 2.269 176.842 174.600 -0.046 0.000 1.032 70 S CA 1.427 59.604 58.200 -0.039 0.000 1.005 70 S CB -0.243 62.989 63.200 0.053 0.000 0.867 70 S HN 0.419 nan 8.310 nan 0.000 0.449 71 I N 1.465 122.048 120.570 0.021 0.000 2.226 71 I HA -0.175 3.995 4.170 0.001 0.000 0.245 71 I C 2.435 178.642 176.117 0.149 0.000 1.100 71 I CA 1.168 62.511 61.300 0.072 0.000 1.374 71 I CB -0.853 37.225 38.000 0.129 0.000 1.057 71 I HN 0.266 nan 8.210 nan 0.000 0.413 72 T N 1.367 115.991 114.554 0.116 0.000 2.833 72 T HA -0.162 4.188 4.350 0.001 0.000 0.269 72 T C 1.942 176.681 174.700 0.064 0.000 1.054 72 T CA 1.085 63.272 62.100 0.145 0.000 1.135 72 T CB -0.301 68.607 68.868 0.068 0.000 0.869 72 T HN 0.329 nan 8.240 nan 0.000 0.466 73 L N 0.424 121.597 121.223 -0.083 0.000 2.046 73 L HA -0.075 4.266 4.340 0.001 0.000 0.208 73 L C 2.221 179.049 176.870 -0.070 0.000 1.077 73 L CA 1.293 56.064 54.840 -0.115 0.000 0.747 73 L CB -0.322 41.612 42.059 -0.209 0.000 0.896 73 L HN 0.172 nan 8.230 nan 0.000 0.432 74 M N -1.326 118.247 119.600 -0.046 0.000 2.296 74 M HA -0.191 4.290 4.480 0.001 0.000 0.265 74 M C 1.994 178.235 176.300 -0.099 0.000 1.064 74 M CA 1.521 56.804 55.300 -0.028 0.000 1.109 74 M CB -1.106 31.428 32.600 -0.110 0.000 1.396 74 M HN 0.304 nan 8.290 nan 0.000 0.430 75 Y N -0.017 120.283 120.300 0.001 0.000 2.516 75 Y HA 0.092 4.642 4.550 0.001 0.000 0.291 75 Y C 2.435 178.212 175.900 -0.206 0.000 1.131 75 Y CA 0.895 58.971 58.100 -0.041 0.000 1.281 75 Y CB -0.642 37.802 38.460 -0.027 0.000 1.013 75 Y HN 0.238 nan 8.280 nan 0.000 0.554 76 A N -0.323 122.375 122.820 -0.203 0.000 1.930 76 A HA -0.050 4.271 4.320 0.001 0.000 0.215 76 A C 2.096 179.069 177.584 -1.017 0.000 1.176 76 A CA 0.988 52.673 52.037 -0.585 0.000 0.632 76 A CB -0.779 17.880 19.000 -0.568 0.000 0.819 76 A HN 0.429 nan 8.150 nan 0.000 0.445 77 L N -0.866 119.973 121.223 -0.640 0.000 2.093 77 L HA -0.192 4.149 4.340 0.001 0.000 0.208 77 L C 2.800 179.191 176.870 -0.799 0.000 1.085 77 L CA 1.545 56.035 54.840 -0.583 0.000 0.755 77 L CB -0.396 41.512 42.059 -0.251 0.000 0.904 77 L HN 0.484 nan 8.230 nan 0.000 0.435 78 Q N 0.726 120.147 119.800 -0.631 0.000 2.084 78 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 78 Q C 1.993 177.792 176.000 -0.337 0.000 0.978 78 Q CA 1.858 57.389 55.803 -0.453 0.000 0.844 78 Q CB -0.278 28.480 28.738 0.034 0.000 0.898 78 Q HN 0.320 nan 8.270 nan 0.000 0.426 79 N N -0.520 117.988 118.700 -0.319 0.000 2.043 79 N HA -0.165 4.576 4.740 0.001 0.000 0.193 79 N C 1.411 176.839 175.510 -0.136 0.000 1.037 79 N CA 1.676 54.590 53.050 -0.226 0.000 0.851 79 N CB -0.395 37.910 38.487 -0.304 0.000 1.027 79 N HN 0.258 nan 8.380 nan 0.000 0.422 80 F N 1.492 121.285 119.950 -0.261 0.000 2.091 80 F HA -0.128 4.400 4.527 0.001 0.000 0.299 80 F C 2.422 178.042 175.800 -0.300 0.000 1.103 80 F CA 0.398 58.234 58.000 -0.273 0.000 1.228 80 F CB -1.030 37.786 39.000 -0.307 0.000 0.984 80 F HN 0.044 nan 8.300 nan 0.000 0.477 81 I N 0.306 120.736 120.570 -0.233 0.000 2.163 81 I HA -0.276 3.895 4.170 0.001 0.000 0.243 81 I C 1.892 177.909 176.117 -0.167 0.000 1.085 81 I CA 1.609 62.721 61.300 -0.314 0.000 1.347 81 I CB -1.304 36.330 38.000 -0.610 0.000 1.044 81 I HN 0.112 nan 8.210 nan 0.000 0.408 82 D N 0.422 120.745 120.400 -0.129 0.000 2.310 82 D HA -0.131 4.510 4.640 0.001 0.000 0.212 82 D C 1.937 178.218 176.300 -0.032 0.000 0.965 82 D CA 0.718 54.686 54.000 -0.053 0.000 0.879 82 D CB -0.036 40.748 40.800 -0.027 0.000 0.921 82 D HN 0.403 nan 8.370 nan 0.000 0.510 83 Q N -0.280 119.502 119.800 -0.031 0.000 2.319 83 Q HA 0.176 4.517 4.340 0.001 0.000 0.202 83 Q C 2.187 178.164 176.000 -0.039 0.000 0.896 83 Q CA -0.125 55.667 55.803 -0.017 0.000 0.942 83 Q CB 0.347 29.092 28.738 0.012 0.000 1.083 83 Q HN 0.368 nan 8.270 nan 0.000 0.510 84 L N 0.718 121.904 121.223 -0.062 0.000 2.187 84 L HA -0.201 4.139 4.340 0.001 0.000 0.213 84 L C 1.470 178.310 176.870 -0.051 0.000 1.100 84 L CA 1.018 55.813 54.840 -0.075 0.000 0.765 84 L CB -0.242 41.759 42.059 -0.097 0.000 0.904 84 L HN 0.123 nan 8.230 nan 0.000 0.437 85 D N -0.319 120.061 120.400 -0.034 0.000 2.144 85 D HA -0.106 4.534 4.640 0.001 0.000 0.200 85 D C 0.970 177.259 176.300 -0.018 0.000 0.978 85 D CA 1.003 54.989 54.000 -0.022 0.000 0.833 85 D CB -0.055 40.738 40.800 -0.012 0.000 0.961 85 D HN 0.165 nan 8.370 nan 0.000 0.470 86 N N 0.515 119.205 118.700 -0.017 0.000 2.626 86 N HA 0.092 4.832 4.740 0.001 0.000 0.242 86 N C -1.970 173.533 175.510 -0.012 0.000 1.005 86 N CA -1.842 51.202 53.050 -0.010 0.000 0.905 86 N CB 1.975 40.460 38.487 -0.003 0.000 1.128 86 N HN -0.186 nan 8.380 nan 0.000 0.512 87 P HA -0.150 nan 4.420 nan 0.000 0.217 87 P C 0.441 177.747 177.300 0.009 0.000 1.148 87 P CA 1.180 64.272 63.100 -0.013 0.000 0.834 87 P CB 0.596 32.294 31.700 -0.005 0.000 0.783 88 D N -0.214 120.199 120.400 0.023 0.000 2.178 88 D HA -0.119 4.521 4.640 0.001 0.000 0.202 88 D C 1.506 177.826 176.300 0.033 0.000 0.974 88 D CA 1.000 55.026 54.000 0.043 0.000 0.841 88 D CB -0.300 40.519 40.800 0.032 0.000 0.953 88 D HN 0.215 nan 8.370 nan 0.000 0.478 89 D N 0.264 120.674 120.400 0.017 0.000 2.183 89 D HA -0.062 4.578 4.640 0.001 0.000 0.205 89 D C 2.205 178.513 176.300 0.013 0.000 0.962 89 D CA 0.042 54.053 54.000 0.018 0.000 0.849 89 D CB -0.115 40.694 40.800 0.015 0.000 0.978 89 D HN 0.120 nan 8.370 nan 0.000 0.488 90 L N 0.941 122.157 121.223 -0.011 0.000 2.012 90 L HA -0.150 4.191 4.340 0.001 0.000 0.210 90 L C 2.226 179.053 176.870 -0.072 0.000 1.073 90 L CA 1.425 56.238 54.840 -0.045 0.000 0.748 90 L CB -0.596 41.407 42.059 -0.094 0.000 0.891 90 L HN -0.156 nan 8.230 nan 0.000 0.431 91 V N -0.071 119.803 119.914 -0.067 0.000 2.255 91 V HA -0.389 3.731 4.120 0.001 0.000 0.247 91 V C 2.916 178.981 176.094 -0.048 0.000 1.051 91 V CA 1.919 64.160 62.300 -0.097 0.000 1.018 91 V CB -0.926 30.864 31.823 -0.056 0.000 0.641 91 V HN 0.883 nan 8.190 nan 0.000 0.445 92 C N 0.672 119.979 119.300 0.011 0.000 2.425 92 C HA -0.070 4.391 4.460 0.001 0.000 0.277 92 C C 2.626 177.649 174.990 0.054 0.000 1.280 92 C CA 0.865 59.903 59.018 0.035 0.000 1.744 92 C CB -1.666 26.102 27.740 0.046 0.000 1.989 92 C HN 0.511 nan 8.230 nan 0.000 0.491 93 V N 0.163 120.120 119.914 0.072 0.000 2.591 93 V HA -0.005 4.116 4.120 0.001 0.000 0.249 93 V C 2.409 178.640 176.094 0.227 0.000 1.053 93 V CA 1.920 64.307 62.300 0.146 0.000 1.068 93 V CB -1.322 30.602 31.823 0.169 0.000 0.689 93 V HN 0.424 nan 8.190 nan 0.000 0.462 94 V N 0.851 120.824 119.914 0.099 0.000 2.427 94 V HA -0.189 3.931 4.120 0.001 0.000 0.248 94 V C 2.774 178.930 176.094 0.104 0.000 1.051 94 V CA 2.424 64.746 62.300 0.036 0.000 1.048 94 V CB -0.686 30.986 31.823 -0.250 0.000 0.666 94 V HN 0.610 nan 8.190 nan 0.000 0.456 95 E N -0.047 120.167 120.200 0.024 0.000 2.152 95 E HA -0.235 4.115 4.350 0.001 0.000 0.192 95 E C 2.177 178.808 176.600 0.052 0.000 0.983 95 E CA 1.059 57.460 56.400 0.001 0.000 0.818 95 E CB -0.066 29.616 29.700 -0.030 0.000 0.758 95 E HN 0.432 nan 8.360 nan 0.000 0.467 96 K N 1.178 121.640 120.400 0.104 0.000 2.026 96 K HA -0.188 4.132 4.320 0.001 0.000 0.208 96 K C 1.780 178.476 176.600 0.159 0.000 1.048 96 K CA 1.199 57.554 56.287 0.113 0.000 0.929 96 K CB -0.541 32.035 32.500 0.126 0.000 0.713 96 K HN 0.082 nan 8.250 nan 0.000 0.439 97 F N 0.925 120.929 119.950 0.091 0.000 2.102 97 F HA -0.041 4.486 4.527 0.001 0.000 0.298 97 F C 1.931 177.807 175.800 0.126 0.000 1.105 97 F CA 1.730 59.814 58.000 0.140 0.000 1.239 97 F CB -0.887 38.256 39.000 0.239 0.000 0.991 97 F HN 0.099 nan 8.300 nan 0.000 0.474 98 A N 0.225 122.958 122.820 -0.145 0.000 1.940 98 A HA -0.153 4.168 4.320 0.001 0.000 0.219 98 A C 2.335 179.805 177.584 -0.189 0.000 1.176 98 A CA 2.055 53.912 52.037 -0.300 0.000 0.631 98 A CB -1.499 17.390 19.000 -0.185 0.000 0.814 98 A HN 0.320 nan 8.150 nan 0.000 0.446 99 V N 0.892 120.747 119.914 -0.100 0.000 2.220 99 V HA -0.407 3.713 4.120 0.001 0.000 0.250 99 V C 2.271 178.320 176.094 -0.076 0.000 1.056 99 V CA 2.625 64.885 62.300 -0.066 0.000 1.016 99 V CB -1.349 30.456 31.823 -0.029 0.000 0.639 99 V HN 0.671 nan 8.190 nan 0.000 0.446 100 N N -0.491 118.160 118.700 -0.082 0.000 2.091 100 N HA -0.214 4.527 4.740 0.001 0.000 0.193 100 N C 1.702 177.100 175.510 -0.187 0.000 1.021 100 N CA 2.003 54.984 53.050 -0.116 0.000 0.862 100 N CB -0.455 37.966 38.487 -0.110 0.000 1.018 100 N HN 0.667 nan 8.380 nan 0.000 0.429 101 H N -0.386 118.533 119.070 -0.253 0.000 2.428 101 H HA 0.164 4.721 4.556 0.001 0.000 0.296 101 H C 1.861 177.094 175.328 -0.158 0.000 1.062 101 H CA 0.738 56.661 56.048 -0.208 0.000 1.350 101 H CB -0.054 29.570 29.762 -0.231 0.000 1.403 101 H HN 0.201 nan 8.280 nan 0.000 0.533 102 I N 0.230 120.775 120.570 -0.042 0.000 2.226 102 I HA -0.236 3.934 4.170 0.001 0.000 0.245 102 I C 2.204 178.293 176.117 -0.046 0.000 1.100 102 I CA 1.732 63.002 61.300 -0.049 0.000 1.374 102 I CB -0.369 37.595 38.000 -0.059 0.000 1.057 102 I HN 0.408 nan 8.210 nan 0.000 0.413 103 T N -1.639 112.881 114.554 -0.056 0.000 3.113 103 T HA -0.055 4.296 4.350 0.001 0.000 0.263 103 T C 1.620 176.288 174.700 -0.052 0.000 1.143 103 T CA 0.573 62.645 62.100 -0.047 0.000 1.090 103 T CB -0.273 68.566 68.868 -0.048 0.000 0.922 103 T HN 0.339 nan 8.240 nan 0.000 0.521 104 R N 0.606 121.060 120.500 -0.076 0.000 2.393 104 R HA 0.221 4.562 4.340 0.001 0.000 0.244 104 R C 0.097 176.374 176.300 -0.038 0.000 0.920 104 R CA -0.351 55.700 56.100 -0.081 0.000 1.076 104 R CB 0.246 30.439 30.300 -0.179 0.000 1.119 104 R HN 0.146 nan 8.270 nan 0.000 0.524 105 K N 0.671 121.059 120.400 -0.020 0.000 3.129 105 K HA -0.154 4.166 4.320 0.001 0.000 0.273 105 K C -0.400 176.202 176.600 0.003 0.000 1.123 105 K CA 0.694 56.991 56.287 0.018 0.000 0.800 105 K CB -1.478 31.065 32.500 0.072 0.000 1.238 105 K HN 0.188 nan 8.250 nan 0.000 0.492 106 I N 1.845 122.378 120.570 -0.061 0.000 2.312 106 I HA 0.050 4.220 4.170 0.001 0.000 0.291 106 I C 1.584 177.714 176.117 0.020 0.000 1.031 106 I CA -0.158 61.093 61.300 -0.081 0.000 1.293 106 I CB 0.873 38.840 38.000 -0.055 0.000 1.403 106 I HN 0.205 nan 8.210 nan 0.000 0.484 107 S N 5.360 121.090 115.700 0.050 0.000 2.661 107 S HA 0.467 4.937 4.470 0.001 0.000 0.265 107 S C 1.276 175.926 174.600 0.083 0.000 1.225 107 S CA -0.018 58.215 58.200 0.055 0.000 0.986 107 S CB 1.370 64.611 63.200 0.068 0.000 1.008 107 S HN 0.658 nan 8.310 nan 0.000 0.565 108 A N 0.525 123.375 122.820 0.050 0.000 1.969 108 A HA 0.270 4.590 4.320 0.001 0.000 0.218 108 A C 2.301 179.964 177.584 0.131 0.000 1.169 108 A CA 1.445 53.517 52.037 0.059 0.000 0.635 108 A CB -1.567 17.437 19.000 0.007 0.000 0.810 108 A HN 1.247 nan 8.150 nan 0.000 0.445 109 A N -0.366 122.522 122.820 0.113 0.000 1.897 109 A HA -0.081 4.239 4.320 0.001 0.000 0.215 109 A C 1.946 179.624 177.584 0.156 0.000 1.181 109 A CA 1.429 53.538 52.037 0.121 0.000 0.620 109 A CB -0.361 18.697 19.000 0.096 0.000 0.821 109 A HN 0.422 nan 8.150 nan 0.000 0.443 110 E N -0.792 119.508 120.200 0.166 0.000 2.058 110 E HA -0.193 4.158 4.350 0.001 0.000 0.194 110 E C 1.748 178.469 176.600 0.203 0.000 0.997 110 E CA 1.091 57.597 56.400 0.177 0.000 0.801 110 E CB -0.470 29.311 29.700 0.136 0.000 0.746 110 E HN 0.658 nan 8.360 nan 0.000 0.450 111 F N 1.180 121.174 119.950 0.075 0.000 2.171 111 F HA -0.098 4.430 4.527 0.001 0.000 0.300 111 F C 2.326 178.211 175.800 0.142 0.000 1.090 111 F CA 1.602 59.655 58.000 0.088 0.000 1.293 111 F CB -0.407 38.610 39.000 0.028 0.000 1.013 111 F HN 0.065 nan 8.300 nan 0.000 0.486 112 G N -0.406 108.574 108.800 0.300 0.000 2.479 112 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 112 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 112 G C 1.658 176.660 174.900 0.171 0.000 1.115 112 G CA 0.604 45.838 45.100 0.223 0.000 0.757 112 G HN 0.311 nan 8.290 nan 0.000 0.560 113 K N -0.687 119.807 120.400 0.157 0.000 2.362 113 K HA 0.015 4.335 4.320 0.001 0.000 0.200 113 K C 1.755 178.416 176.600 0.101 0.000 1.046 113 K CA 0.314 56.673 56.287 0.121 0.000 0.952 113 K CB -0.163 32.417 32.500 0.133 0.000 0.753 113 K HN 0.355 nan 8.250 nan 0.000 0.466 114 F N 1.987 121.909 119.950 -0.046 0.000 2.661 114 F HA -0.036 4.491 4.527 0.001 0.000 0.298 114 F C 1.331 177.107 175.800 -0.040 0.000 1.137 114 F CA 0.818 58.764 58.000 -0.090 0.000 1.454 114 F CB -0.143 38.738 39.000 -0.197 0.000 1.103 114 F HN 0.076 nan 8.300 nan 0.000 0.577 115 N N -0.492 118.269 118.700 0.103 0.000 2.223 115 N HA -0.145 4.596 4.740 0.001 0.000 0.185 115 N C 2.174 177.667 175.510 -0.028 0.000 1.016 115 N CA 0.894 53.988 53.050 0.073 0.000 0.863 115 N CB -0.439 38.114 38.487 0.110 0.000 0.983 115 N HN 0.371 nan 8.380 nan 0.000 0.429 116 G N 1.676 110.437 108.800 -0.065 0.000 2.453 116 G HA2 -0.144 3.816 3.960 0.001 0.000 0.215 116 G HA3 -0.144 3.816 3.960 0.001 0.000 0.215 116 G C -0.798 173.996 174.900 -0.177 0.000 1.201 116 G CA 0.549 45.594 45.100 -0.090 0.000 0.784 116 G HN 0.249 nan 8.290 nan 0.000 0.545 117 P HA -0.062 nan 4.420 nan 0.000 0.216 117 P C 1.872 178.940 177.300 -0.387 0.000 1.150 117 P CA 0.785 63.630 63.100 -0.424 0.000 0.843 117 P CB -0.032 31.217 31.700 -0.752 0.000 0.787 118 I N -0.563 119.781 120.570 -0.376 0.000 2.202 118 I HA -0.248 3.922 4.170 0.001 0.000 0.242 118 I C 2.469 178.463 176.117 -0.206 0.000 1.091 118 I CA 1.455 62.576 61.300 -0.298 0.000 1.368 118 I CB -0.440 37.447 38.000 -0.189 0.000 1.058 118 I HN -0.057 nan 8.210 nan 0.000 0.410 119 K N 1.456 121.788 120.400 -0.113 0.000 2.057 119 K HA -0.208 4.113 4.320 0.001 0.000 0.207 119 K C 2.113 178.680 176.600 -0.054 0.000 1.049 119 K CA 1.485 57.748 56.287 -0.041 0.000 0.931 119 K CB 0.068 32.566 32.500 -0.003 0.000 0.714 119 K HN 0.207 nan 8.250 nan 0.000 0.440 120 K N 0.161 120.506 120.400 -0.092 0.000 2.001 120 K HA -0.091 4.229 4.320 0.001 0.000 0.208 120 K C 2.075 178.619 176.600 -0.093 0.000 1.048 120 K CA 1.440 57.677 56.287 -0.083 0.000 0.932 120 K CB -0.138 32.301 32.500 -0.101 0.000 0.715 120 K HN -0.020 nan 8.250 nan 0.000 0.437 121 V N 2.248 122.076 119.914 -0.144 0.000 2.332 121 V HA -0.257 3.863 4.120 0.001 0.000 0.248 121 V C 2.302 178.326 176.094 -0.117 0.000 1.055 121 V CA 1.632 63.843 62.300 -0.148 0.000 1.038 121 V CB -0.457 31.242 31.823 -0.207 0.000 0.651 121 V HN 0.278 nan 8.190 nan 0.000 0.450 122 L N -0.014 121.135 121.223 -0.123 0.000 2.017 122 L HA -0.181 4.160 4.340 0.001 0.000 0.208 122 L C 2.762 179.675 176.870 0.073 0.000 1.073 122 L CA 1.688 56.496 54.840 -0.052 0.000 0.745 122 L CB -0.860 41.176 42.059 -0.038 0.000 0.894 122 L HN 0.366 nan 8.230 nan 0.000 0.432 123 A N 0.145 122.992 122.820 0.044 0.000 1.948 123 A HA -0.244 4.077 4.320 0.001 0.000 0.220 123 A C 2.442 180.042 177.584 0.028 0.000 1.177 123 A CA 2.106 54.174 52.037 0.051 0.000 0.636 123 A CB -0.736 18.279 19.000 0.024 0.000 0.815 123 A HN 0.560 nan 8.150 nan 0.000 0.449 124 S N -1.396 114.305 115.700 0.001 0.000 2.515 124 S HA 0.016 4.487 4.470 0.001 0.000 0.231 124 S C 1.297 175.899 174.600 0.004 0.000 0.987 124 S CA 0.957 59.151 58.200 -0.011 0.000 0.936 124 S CB 0.005 63.184 63.200 -0.035 0.000 0.766 124 S HN 0.414 nan 8.310 nan 0.000 0.528 125 K N 1.259 121.688 120.400 0.049 0.000 2.373 125 K HA 0.254 4.574 4.320 0.001 0.000 0.202 125 K C 0.314 176.971 176.600 0.095 0.000 1.025 125 K CA -0.073 56.276 56.287 0.103 0.000 1.115 125 K CB -0.185 32.419 32.500 0.173 0.000 0.858 125 K HN 0.376 nan 8.250 nan 0.000 0.525 126 N N 0.310 119.025 118.700 0.026 0.000 2.882 126 N HA -0.178 4.563 4.740 0.001 0.000 0.249 126 N C -1.363 174.015 175.510 -0.220 0.000 1.079 126 N CA 0.331 53.322 53.050 -0.098 0.000 0.800 126 N CB -1.403 36.977 38.487 -0.177 0.000 1.124 126 N HN 0.038 nan 8.380 nan 0.000 0.557 127 F N 0.869 120.793 119.950 -0.042 0.000 2.388 127 F HA 0.555 5.083 4.527 0.001 0.000 0.358 127 F C 1.633 177.528 175.800 0.158 0.000 1.122 127 F CA 0.209 58.200 58.000 -0.015 0.000 1.056 127 F CB 1.325 40.188 39.000 -0.229 0.000 1.155 127 F HN 0.001 nan 8.300 nan 0.000 0.461 128 G N 2.016 111.047 108.800 0.385 0.000 2.489 128 G HA2 -0.001 3.959 3.960 0.001 0.000 0.271 128 G HA3 -0.001 3.959 3.960 0.001 0.000 0.271 128 G C 0.463 175.519 174.900 0.261 0.000 1.427 128 G CA -0.241 45.014 45.100 0.258 0.000 1.057 128 G HN 0.555 nan 8.290 nan 0.000 0.532 129 D N -0.908 119.581 120.400 0.148 0.000 2.149 129 D HA -0.093 4.547 4.640 0.001 0.000 0.198 129 D C 2.193 178.549 176.300 0.094 0.000 0.990 129 D CA 1.010 55.076 54.000 0.111 0.000 0.839 129 D CB 0.033 40.872 40.800 0.064 0.000 0.948 129 D HN 0.463 nan 8.370 nan 0.000 0.460 130 K N -0.520 119.897 120.400 0.029 0.000 2.074 130 K HA -0.213 4.108 4.320 0.001 0.000 0.209 130 K C 1.725 178.264 176.600 -0.101 0.000 1.048 130 K CA 1.243 57.467 56.287 -0.106 0.000 0.926 130 K CB -0.144 32.189 32.500 -0.278 0.000 0.713 130 K HN 0.218 nan 8.250 nan 0.000 0.444 131 Y N 0.010 120.429 120.300 0.197 0.000 2.286 131 Y HA -0.010 4.541 4.550 0.001 0.000 0.293 131 Y C 2.369 178.454 175.900 0.307 0.000 1.124 131 Y CA 0.938 59.202 58.100 0.273 0.000 1.178 131 Y CB -0.504 38.172 38.460 0.359 0.000 1.010 131 Y HN 0.163 nan 8.280 nan 0.000 0.536 132 A N 0.512 123.547 122.820 0.358 0.000 1.940 132 A HA -0.253 4.068 4.320 0.001 0.000 0.219 132 A C 1.897 179.625 177.584 0.239 0.000 1.176 132 A CA 2.156 54.351 52.037 0.263 0.000 0.631 132 A CB -0.997 18.101 19.000 0.162 0.000 0.814 132 A HN 0.626 nan 8.150 nan 0.000 0.446 133 N N -0.276 118.525 118.700 0.169 0.000 2.331 133 N HA 0.049 4.790 4.740 0.001 0.000 0.180 133 N C 1.865 177.438 175.510 0.105 0.000 1.019 133 N CA 0.669 53.787 53.050 0.114 0.000 0.881 133 N CB -0.165 38.358 38.487 0.060 0.000 0.972 133 N HN 0.518 nan 8.380 nan 0.000 0.435 134 A N 0.596 123.490 122.820 0.124 0.000 1.873 134 A HA -0.113 4.208 4.320 0.001 0.000 0.215 134 A C 1.589 179.183 177.584 0.016 0.000 1.186 134 A CA 0.920 52.980 52.037 0.038 0.000 0.616 134 A CB -0.949 18.069 19.000 0.030 0.000 0.823 134 A HN 0.388 nan 8.150 nan 0.000 0.442 135 W N -0.151 121.194 121.300 0.076 0.000 2.374 135 W HA 0.002 4.662 4.660 0.000 0.000 0.288 135 W C 2.671 179.230 176.519 0.067 0.000 1.218 135 W CA 1.365 58.755 57.345 0.074 0.000 1.245 135 W CB -0.137 29.380 29.460 0.096 0.000 1.126 135 W HN 0.399 nan 8.180 nan 0.000 0.545 136 A N 0.275 123.254 122.820 0.264 0.000 1.972 136 A HA -0.188 4.132 4.320 0.001 0.000 0.219 136 A C 2.054 179.700 177.584 0.104 0.000 1.169 136 A CA 1.415 53.560 52.037 0.180 0.000 0.635 136 A CB -0.428 18.654 19.000 0.137 0.000 0.810 136 A HN 0.091 nan 8.150 nan 0.000 0.446 137 K N -0.609 119.822 120.400 0.052 0.000 2.057 137 K HA -0.091 4.229 4.320 0.001 0.000 0.206 137 K C 1.894 178.465 176.600 -0.048 0.000 1.050 137 K CA 1.178 57.458 56.287 -0.011 0.000 0.935 137 K CB -0.821 31.652 32.500 -0.044 0.000 0.715 137 K HN 0.455 nan 8.250 nan 0.000 0.439 138 L N 1.385 122.565 121.223 -0.072 0.000 2.027 138 L HA -0.120 4.220 4.340 0.001 0.000 0.206 138 L C 2.180 179.009 176.870 -0.069 0.000 1.074 138 L CA 1.340 56.098 54.840 -0.137 0.000 0.745 138 L CB -0.503 41.428 42.059 -0.213 0.000 0.898 138 L HN -0.152 nan 8.230 nan 0.000 0.433 139 V N 0.304 120.271 119.914 0.088 0.000 2.392 139 V HA -0.320 3.800 4.120 0.001 0.000 0.249 139 V C 2.810 178.950 176.094 0.077 0.000 1.059 139 V CA 1.601 64.009 62.300 0.181 0.000 1.051 139 V CB -1.510 30.489 31.823 0.295 0.000 0.658 139 V HN 0.619 nan 8.190 nan 0.000 0.455 140 A N -0.263 122.576 122.820 0.032 0.000 2.019 140 A HA -0.142 4.179 4.320 0.001 0.000 0.219 140 A C 2.360 179.891 177.584 -0.087 0.000 1.164 140 A CA 1.922 53.952 52.037 -0.012 0.000 0.644 140 A CB -0.548 18.447 19.000 -0.009 0.000 0.805 140 A HN 0.382 nan 8.150 nan 0.000 0.449 141 V N -0.531 119.301 119.914 -0.137 0.000 2.358 141 V HA -0.205 3.916 4.120 0.001 0.000 0.246 141 V C 2.525 178.468 176.094 -0.250 0.000 1.047 141 V CA 1.921 64.097 62.300 -0.207 0.000 1.035 141 V CB -0.740 30.920 31.823 -0.272 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 V N -0.464 119.286 119.914 -0.273 0.000 2.358 142 V HA -0.280 3.840 4.120 0.001 0.000 0.246 142 V C 2.440 178.299 176.094 -0.393 0.000 1.047 142 V CA 1.806 63.898 62.300 -0.345 0.000 1.035 142 V CB -0.757 30.841 31.823 -0.376 0.000 0.658 142 V HN 0.553 nan 8.190 nan 0.000 0.452 143 Q N -0.018 119.610 119.800 -0.287 0.000 2.181 143 Q HA -0.171 4.169 4.340 0.001 0.000 0.205 143 Q C 2.265 178.167 176.000 -0.163 0.000 0.980 143 Q CA 1.647 57.328 55.803 -0.204 0.000 0.862 143 Q CB -0.363 28.345 28.738 -0.049 0.000 0.905 143 Q HN 0.684 nan 8.270 nan 0.000 0.429 144 A N 0.176 122.900 122.820 -0.160 0.000 2.168 144 A HA 0.112 4.433 4.320 0.001 0.000 0.215 144 A C 1.836 179.325 177.584 -0.158 0.000 1.152 144 A CA 1.164 53.118 52.037 -0.138 0.000 0.716 144 A CB -0.072 18.844 19.000 -0.140 0.000 0.794 144 A HN 0.330 nan 8.150 nan 0.000 0.465 145 A N -1.081 121.621 122.820 -0.196 0.000 2.390 145 A HA 0.570 4.891 4.320 0.001 0.000 0.232 145 A C 0.759 178.243 177.584 -0.166 0.000 1.233 145 A CA -0.279 51.648 52.037 -0.183 0.000 0.907 145 A CB -0.007 18.872 19.000 -0.201 0.000 0.967 145 A HN 0.371 nan 8.150 nan 0.000 0.512 146 L N 0.000 121.114 121.223 -0.181 0.000 2.949 146 L HA 0.000 4.341 4.340 0.001 0.000 0.249 146 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 146 L CB 0.000 41.946 42.059 -0.189 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502