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 2okb_1_A DATA FIRST_RESID 11 DATA SEQUENCE MFVKETNRAK SPTRQSPGAA GYDLYSAYDY TIPPGERQLI KTDISMSMPK DATA SEQUENCE FCYGRIAPRS GLSLKGIDIG GGVIDEDYRG NIGVILINNG KCTFNVNTGD DATA SEQUENCE RIAQLIYQRI YYP 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 175.954 176.300 -0.576 0.000 1.140 11 M CA 0.000 54.977 55.300 -0.539 0.000 0.988 11 M CB 0.000 32.113 32.600 -0.812 0.000 1.302 12 F N 1.529 121.461 119.950 -0.030 0.000 2.507 12 F HA 0.737 5.264 4.527 0.000 0.000 0.325 12 F C -0.678 175.120 175.800 -0.003 0.000 1.116 12 F CA -1.313 56.678 58.000 -0.015 0.000 0.930 12 F CB 1.817 40.803 39.000 -0.023 0.000 1.146 12 F HN -0.174 nan 8.300 nan 0.000 0.447 13 V N 2.789 122.820 119.914 0.194 0.000 2.588 13 V HA 0.377 4.497 4.120 0.000 0.000 0.304 13 V C -0.373 175.778 176.094 0.096 0.000 1.042 13 V CA -1.435 60.930 62.300 0.108 0.000 0.877 13 V CB 2.113 33.972 31.823 0.061 0.000 0.996 13 V HN 0.574 nan 8.190 nan 0.000 0.425 14 K N 3.209 123.650 120.400 0.068 0.000 2.349 14 K HA 0.264 4.584 4.320 0.000 0.000 0.288 14 K C 0.680 177.306 176.600 0.043 0.000 1.058 14 K CA -0.125 56.191 56.287 0.048 0.000 0.953 14 K CB 1.312 33.828 32.500 0.027 0.000 0.997 14 K HN 0.674 nan 8.250 nan 0.000 0.477 15 E N 0.826 121.056 120.200 0.050 0.000 2.112 15 E HA -0.079 4.271 4.350 0.000 0.000 0.190 15 E C 0.600 177.226 176.600 0.043 0.000 0.979 15 E CA 0.923 57.354 56.400 0.051 0.000 0.814 15 E CB 0.391 30.134 29.700 0.071 0.000 0.762 15 E HN 0.707 nan 8.360 nan 0.000 0.460 16 T N -3.072 111.502 114.554 0.033 0.000 2.864 16 T HA 0.258 4.608 4.350 0.000 0.000 0.289 16 T C 0.183 174.875 174.700 -0.013 0.000 1.082 16 T CA -0.809 61.300 62.100 0.014 0.000 1.009 16 T CB 1.166 70.045 68.868 0.018 0.000 1.234 16 T HN -0.155 nan 8.240 nan 0.000 0.526 17 N N -0.744 117.941 118.700 -0.024 0.000 2.521 17 N HA 0.045 4.785 4.740 0.000 0.000 0.188 17 N C 1.706 177.175 175.510 -0.069 0.000 1.146 17 N CA -0.025 53.003 53.050 -0.038 0.000 0.893 17 N CB 0.031 38.500 38.487 -0.030 0.000 0.975 17 N HN 0.419 nan 8.380 nan 0.000 0.451 18 R N 0.586 121.024 120.500 -0.102 0.000 2.240 18 R HA 0.174 4.514 4.340 0.000 0.000 0.203 18 R C 0.516 176.728 176.300 -0.147 0.000 1.011 18 R CA -0.004 55.994 56.100 -0.171 0.000 1.007 18 R CB 0.224 30.326 30.300 -0.331 0.000 0.911 18 R HN 0.056 nan 8.270 nan 0.000 0.468 19 A N 2.098 124.863 122.820 -0.093 0.000 2.425 19 A HA 0.161 4.481 4.320 0.000 0.000 0.249 19 A C -0.249 177.297 177.584 -0.063 0.000 1.084 19 A CA -0.077 51.928 52.037 -0.053 0.000 0.781 19 A CB 0.377 19.370 19.000 -0.012 0.000 1.019 19 A HN 0.060 nan 8.150 nan 0.000 0.490 20 K N 2.156 122.518 120.400 -0.064 0.000 2.274 20 K HA 0.378 4.698 4.320 0.000 0.000 0.262 20 K C -0.428 176.129 176.600 -0.071 0.000 0.961 20 K CA -0.353 55.854 56.287 -0.134 0.000 0.833 20 K CB 1.063 33.357 32.500 -0.343 0.000 1.102 20 K HN 0.676 nan 8.250 nan 0.000 0.436 21 S N 4.875 120.536 115.700 -0.066 0.000 2.563 21 S HA 0.054 4.524 4.470 0.000 0.000 0.294 21 S C -2.399 172.199 174.600 -0.003 0.000 1.279 21 S CA -0.747 57.437 58.200 -0.026 0.000 1.069 21 S CB 0.241 63.456 63.200 0.024 0.000 0.828 21 S HN 0.453 nan 8.310 nan 0.000 0.497 22 P HA 0.110 nan 4.420 nan 0.000 0.267 22 P C -0.098 177.301 177.300 0.166 0.000 1.209 22 P CA -0.085 62.953 63.100 -0.103 0.000 0.763 22 P CB 0.285 31.509 31.700 -0.793 0.000 0.816 23 T N 1.328 116.050 114.554 0.280 0.000 2.950 23 T HA 0.563 4.913 4.350 0.000 0.000 0.288 23 T C -0.087 174.724 174.700 0.186 0.000 1.035 23 T CA -1.138 61.114 62.100 0.253 0.000 1.028 23 T CB 1.453 70.452 68.868 0.219 0.000 1.109 23 T HN 0.152 nan 8.240 nan 0.000 0.514 24 R N 1.173 121.733 120.500 0.100 0.000 2.295 24 R HA 0.259 4.599 4.340 0.000 0.000 0.324 24 R C 0.955 177.258 176.300 0.005 0.000 0.968 24 R CA -0.596 55.490 56.100 -0.023 0.000 0.837 24 R CB 1.533 31.768 30.300 -0.108 0.000 1.133 24 R HN 0.788 nan 8.270 nan 0.000 0.450 25 Q N 1.300 121.095 119.800 -0.008 0.000 2.119 25 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 25 Q C 0.143 176.142 176.000 -0.002 0.000 0.972 25 Q CA 1.202 57.009 55.803 0.006 0.000 0.847 25 Q CB 0.374 29.107 28.738 -0.007 0.000 0.903 25 Q HN 0.466 nan 8.270 nan 0.000 0.433 26 S N -2.209 113.479 115.700 -0.020 0.000 2.579 26 S HA 0.402 4.872 4.470 0.000 0.000 0.272 26 S C -2.299 172.284 174.600 -0.027 0.000 1.141 26 S CA -1.377 56.813 58.200 -0.017 0.000 0.843 26 S CB 1.281 64.470 63.200 -0.018 0.000 1.122 26 S HN 0.029 nan 8.310 nan 0.000 0.468 27 P HA -0.004 nan 4.420 nan 0.000 0.216 27 P C 1.112 178.395 177.300 -0.029 0.000 1.154 27 P CA 1.684 64.773 63.100 -0.019 0.000 0.865 27 P CB -0.401 31.294 31.700 -0.009 0.000 0.789 28 G N -0.794 107.990 108.800 -0.027 0.000 3.383 28 G HA2 0.337 4.297 3.960 0.000 0.000 0.251 28 G HA3 0.337 4.297 3.960 0.000 0.000 0.251 28 G C 0.480 175.355 174.900 -0.042 0.000 1.203 28 G CA 0.122 45.204 45.100 -0.030 0.000 0.852 28 G HN 0.475 nan 8.290 nan 0.000 0.531 29 A N 0.180 122.965 122.820 -0.059 0.000 2.520 29 A HA 0.563 4.883 4.320 0.000 0.000 0.245 29 A C 1.768 179.298 177.584 -0.091 0.000 1.072 29 A CA 0.476 52.467 52.037 -0.078 0.000 0.761 29 A CB 0.574 19.512 19.000 -0.103 0.000 1.004 29 A HN 0.756 nan 8.150 nan 0.000 0.499 30 A N 2.478 125.252 122.820 -0.076 0.000 1.972 30 A HA 0.371 4.691 4.320 0.000 0.000 0.219 30 A C 1.355 178.887 177.584 -0.087 0.000 1.169 30 A CA 2.137 54.135 52.037 -0.066 0.000 0.635 30 A CB -0.423 18.545 19.000 -0.052 0.000 0.810 30 A HN 1.889 nan 8.150 nan 0.000 0.446 31 G N -3.016 105.703 108.800 -0.134 0.000 2.694 31 G HA2 0.480 4.440 3.960 0.000 0.000 0.246 31 G HA3 0.480 4.440 3.960 0.000 0.000 0.246 31 G C -1.510 173.217 174.900 -0.288 0.000 1.205 31 G CA -0.553 44.440 45.100 -0.178 0.000 0.891 31 G HN 0.046 nan 8.290 nan 0.000 0.515 32 Y N 1.418 121.700 120.300 -0.030 0.000 2.335 32 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 32 Y C -0.276 175.555 175.900 -0.116 0.000 0.977 32 Y CA -0.890 57.196 58.100 -0.025 0.000 1.114 32 Y CB 1.509 39.985 38.460 0.027 0.000 1.182 32 Y HN 0.209 nan 8.280 nan 0.000 0.463 33 D N 3.908 124.310 120.400 0.003 0.000 2.458 33 D HA 0.166 4.806 4.640 0.000 0.000 0.243 33 D C -0.406 175.699 176.300 -0.325 0.000 1.146 33 D CA 0.465 54.344 54.000 -0.201 0.000 0.877 33 D CB 0.914 41.567 40.800 -0.244 0.000 1.176 33 D HN 0.424 nan 8.370 nan 0.000 0.461 34 L N 2.319 123.284 121.223 -0.431 0.000 2.334 34 L HA 0.425 4.765 4.340 0.000 0.000 0.276 34 L C -0.695 175.876 176.870 -0.498 0.000 1.014 34 L CA -0.946 53.693 54.840 -0.335 0.000 0.815 34 L CB 0.911 42.867 42.059 -0.173 0.000 1.268 34 L HN 0.286 nan 8.230 nan 0.000 0.428 35 Y N 0.183 120.464 120.300 -0.032 0.000 2.462 35 Y HA 0.310 4.860 4.550 -0.000 0.000 0.346 35 Y C 0.412 176.321 175.900 0.016 0.000 0.976 35 Y CA -0.628 57.467 58.100 -0.008 0.000 1.044 35 Y CB 2.220 40.667 38.460 -0.022 0.000 1.230 35 Y HN 0.468 nan 8.280 nan 0.000 0.455 36 S N 1.122 116.936 115.700 0.191 0.000 2.549 36 S HA 0.419 4.889 4.470 0.000 0.000 0.279 36 S C 0.828 175.508 174.600 0.133 0.000 1.321 36 S CA 0.119 58.436 58.200 0.195 0.000 1.054 36 S CB 0.571 63.916 63.200 0.243 0.000 0.899 36 S HN 0.856 nan 8.310 nan 0.000 0.497 37 A N 4.375 127.254 122.820 0.099 0.000 2.308 37 A HA 0.401 4.721 4.320 0.000 0.000 0.217 37 A C -0.340 176.900 177.584 -0.573 0.000 1.216 37 A CA 0.214 52.113 52.037 -0.230 0.000 0.864 37 A CB -0.015 18.797 19.000 -0.314 0.000 0.902 37 A HN 0.801 nan 8.150 nan 0.000 0.499 38 Y N -1.104 119.251 120.300 0.091 0.000 2.644 38 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 38 Y C -0.962 174.835 175.900 -0.172 0.000 1.119 38 Y CA -1.681 56.353 58.100 -0.109 0.000 1.060 38 Y CB 0.978 39.255 38.460 -0.305 0.000 1.294 38 Y HN -0.025 nan 8.280 nan 0.000 0.472 39 D N 0.947 121.275 120.400 -0.120 0.000 2.256 39 D HA 0.293 4.933 4.640 0.000 0.000 0.250 39 D C -1.208 174.885 176.300 -0.345 0.000 1.093 39 D CA 0.367 54.292 54.000 -0.125 0.000 0.882 39 D CB 0.628 41.379 40.800 -0.082 0.000 1.185 39 D HN 0.343 nan 8.370 nan 0.000 0.437 40 Y N -0.330 119.992 120.300 0.037 0.000 2.553 40 Y HA 0.402 4.952 4.550 -0.000 0.000 0.347 40 Y C 0.206 176.105 175.900 -0.001 0.000 1.019 40 Y CA -0.878 57.240 58.100 0.031 0.000 1.032 40 Y CB 2.248 40.742 38.460 0.057 0.000 1.284 40 Y HN 0.017 nan 8.280 nan 0.000 0.466 41 T N 3.891 118.552 114.554 0.179 0.000 2.864 41 T HA 0.554 4.904 4.350 0.000 0.000 0.299 41 T C -0.672 174.105 174.700 0.128 0.000 1.011 41 T CA -0.455 61.705 62.100 0.101 0.000 0.975 41 T CB 0.039 68.938 68.868 0.053 0.000 0.962 41 T HN 0.349 nan 8.240 nan 0.000 0.448 42 I N 5.262 125.920 120.570 0.146 0.000 2.330 42 I HA 0.341 4.511 4.170 0.000 0.000 0.289 42 I C -2.351 173.839 176.117 0.121 0.000 1.001 42 I CA -2.674 58.711 61.300 0.142 0.000 1.193 42 I CB 1.462 39.569 38.000 0.177 0.000 1.345 42 I HN 0.263 nan 8.210 nan 0.000 0.461 43 P HA 0.196 nan 4.420 nan 0.000 0.272 43 P C -2.538 174.796 177.300 0.058 0.000 1.230 43 P CA -1.395 61.743 63.100 0.063 0.000 0.788 43 P CB -0.232 31.494 31.700 0.044 0.000 0.949 44 P HA 0.097 nan 4.420 nan 0.000 0.268 44 P C 0.758 178.069 177.300 0.019 0.000 1.204 44 P CA 0.948 64.067 63.100 0.032 0.000 0.768 44 P CB 0.026 31.743 31.700 0.028 0.000 0.842 45 G N 0.701 109.505 108.800 0.007 0.000 2.176 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 45 G C -0.074 174.827 174.900 0.003 0.000 1.024 45 G CA -0.137 44.964 45.100 0.001 0.000 0.755 45 G HN 0.530 nan 8.290 nan 0.000 0.507 46 E N -0.723 119.482 120.200 0.007 0.000 2.410 46 E HA 0.681 5.031 4.350 0.000 0.000 0.269 46 E C 0.400 177.002 176.600 0.003 0.000 0.937 46 E CA -0.804 55.602 56.400 0.009 0.000 0.793 46 E CB 1.655 31.369 29.700 0.023 0.000 1.314 46 E HN 0.684 nan 8.360 nan 0.000 0.447 47 R N -0.018 120.481 120.500 -0.002 0.000 2.837 47 R HA 0.689 5.029 4.340 0.000 0.000 0.271 47 R C -0.905 175.385 176.300 -0.017 0.000 0.993 47 R CA -0.986 55.105 56.100 -0.016 0.000 0.931 47 R CB 1.749 32.033 30.300 -0.028 0.000 1.206 47 R HN 0.285 nan 8.270 nan 0.000 0.474 48 Q N 1.731 121.505 119.800 -0.044 0.000 2.305 48 Q HA 0.320 4.660 4.340 0.000 0.000 0.271 48 Q C -1.926 173.989 176.000 -0.142 0.000 1.046 48 Q CA -0.860 54.895 55.803 -0.080 0.000 0.798 48 Q CB 2.043 30.725 28.738 -0.093 0.000 1.286 48 Q HN 0.680 nan 8.270 nan 0.000 0.435 49 L N 5.177 126.327 121.223 -0.122 0.000 2.385 49 L HA 0.405 4.745 4.340 0.000 0.000 0.281 49 L C -1.113 175.614 176.870 -0.238 0.000 1.106 49 L CA 0.181 54.946 54.840 -0.126 0.000 0.856 49 L CB 0.184 42.210 42.059 -0.054 0.000 1.186 49 L HN 0.617 nan 8.230 nan 0.000 0.453 50 I N 5.325 125.723 120.570 -0.287 0.000 2.331 50 I HA 0.254 4.424 4.170 0.000 0.000 0.292 50 I C 0.440 176.535 176.117 -0.036 0.000 0.998 50 I CA -0.454 60.602 61.300 -0.407 0.000 1.267 50 I CB 0.922 38.724 38.000 -0.329 0.000 1.386 50 I HN 0.590 nan 8.210 nan 0.000 0.476 51 K N 3.670 124.188 120.400 0.197 0.000 2.249 51 K HA 0.234 4.554 4.320 0.000 0.000 0.280 51 K C 1.068 177.839 176.600 0.285 0.000 1.033 51 K CA -0.155 56.301 56.287 0.281 0.000 0.946 51 K CB 1.325 34.068 32.500 0.405 0.000 1.005 51 K HN 0.708 nan 8.250 nan 0.000 0.469 52 T N -2.060 112.606 114.554 0.187 0.000 3.015 52 T HA 0.009 4.359 4.350 0.000 0.000 0.250 52 T C 0.236 175.005 174.700 0.116 0.000 1.057 52 T CA 0.013 62.193 62.100 0.133 0.000 1.066 52 T CB 0.033 68.947 68.868 0.077 0.000 0.959 52 T HN 0.653 nan 8.240 nan 0.000 0.488 53 D N 0.660 121.155 120.400 0.158 0.000 3.012 53 D HA -0.102 4.538 4.640 0.000 0.000 0.222 53 D C -0.718 175.637 176.300 0.091 0.000 1.167 53 D CA 0.479 54.559 54.000 0.133 0.000 0.854 53 D CB -1.350 39.511 40.800 0.102 0.000 1.107 53 D HN 0.445 nan 8.370 nan 0.000 0.421 54 I N 0.776 121.401 120.570 0.091 0.000 2.312 54 I HA 0.168 4.338 4.170 0.000 0.000 0.290 54 I C 0.764 176.961 176.117 0.134 0.000 1.008 54 I CA -0.293 61.063 61.300 0.092 0.000 1.226 54 I CB 1.537 39.557 38.000 0.033 0.000 1.371 54 I HN -0.141 nan 8.210 nan 0.000 0.468 55 S N 8.347 124.123 115.700 0.127 0.000 2.489 55 S HA 0.575 5.045 4.470 0.000 0.000 0.277 55 S C -0.119 174.574 174.600 0.154 0.000 1.230 55 S CA -0.663 57.602 58.200 0.109 0.000 1.053 55 S CB 0.264 63.497 63.200 0.055 0.000 0.955 55 S HN 0.561 nan 8.310 nan 0.000 0.488 56 M N 3.488 123.181 119.600 0.155 0.000 2.508 56 M HA 0.677 5.157 4.480 0.000 0.000 0.327 56 M C -0.804 175.519 176.300 0.038 0.000 1.160 56 M CA -0.448 54.961 55.300 0.181 0.000 0.980 56 M CB 2.013 34.815 32.600 0.337 0.000 1.693 56 M HN 0.312 nan 8.290 nan 0.000 0.452 57 S N 3.404 119.085 115.700 -0.031 0.000 2.566 57 S HA 0.467 4.937 4.470 0.000 0.000 0.324 57 S C -0.565 173.993 174.600 -0.070 0.000 1.081 57 S CA -0.682 57.479 58.200 -0.065 0.000 1.105 57 S CB 1.128 64.271 63.200 -0.095 0.000 0.981 57 S HN 0.826 nan 8.310 nan 0.000 0.464 58 M N 5.563 125.164 119.600 0.001 0.000 2.303 58 M HA 0.206 4.686 4.480 0.000 0.000 0.350 58 M C -2.527 173.718 176.300 -0.092 0.000 1.518 58 M CA -1.534 53.779 55.300 0.021 0.000 1.070 58 M CB -0.363 32.300 32.600 0.105 0.000 1.910 58 M HN 0.206 nan 8.290 nan 0.000 0.458 59 P HA -0.022 nan 4.420 nan 0.000 0.262 59 P C -0.985 176.260 177.300 -0.092 0.000 1.182 59 P CA 0.310 63.285 63.100 -0.208 0.000 0.761 59 P CB 0.162 31.636 31.700 -0.376 0.000 0.795 60 K N 2.979 123.344 120.400 -0.058 0.000 2.489 60 K HA -0.005 4.315 4.320 0.000 0.000 0.278 60 K C 0.097 176.760 176.600 0.105 0.000 1.000 60 K CA 0.346 56.581 56.287 -0.087 0.000 1.012 60 K CB -0.368 32.100 32.500 -0.053 0.000 0.903 60 K HN 0.424 nan 8.250 nan 0.000 0.485 61 F N -1.362 118.643 119.950 0.092 0.000 2.953 61 F HA -0.302 4.225 4.527 0.000 0.000 0.292 61 F C 0.199 176.078 175.800 0.132 0.000 0.747 61 F CA 0.082 58.177 58.000 0.158 0.000 1.222 61 F CB -2.160 36.944 39.000 0.173 0.000 1.457 61 F HN 0.448 nan 8.300 nan 0.000 0.383 62 C N -0.850 118.570 119.300 0.199 0.000 2.771 62 C HA 0.893 5.353 4.460 0.000 0.000 0.333 62 C C 0.077 175.223 174.990 0.259 0.000 1.267 62 C CA -0.909 58.215 59.018 0.177 0.000 1.721 62 C CB 1.649 29.417 27.740 0.047 0.000 2.222 62 C HN 0.359 nan 8.230 nan 0.000 0.485 63 Y N -0.812 119.582 120.300 0.157 0.000 2.638 63 Y HA 0.834 5.384 4.550 -0.000 0.000 0.339 63 Y C -0.178 175.869 175.900 0.245 0.000 1.084 63 Y CA -0.944 57.256 58.100 0.166 0.000 1.068 63 Y CB 0.859 39.373 38.460 0.090 0.000 1.294 63 Y HN 0.828 nan 8.280 nan 0.000 0.480 64 G N 1.535 110.469 108.800 0.225 0.000 2.420 64 G HA2 0.672 4.632 3.960 0.000 0.000 0.331 64 G HA3 0.672 4.632 3.960 0.000 0.000 0.331 64 G C -1.362 173.569 174.900 0.051 0.000 1.168 64 G CA -1.281 43.835 45.100 0.027 0.000 0.936 64 G HN 0.495 nan 8.290 nan 0.000 0.479 65 R N 1.479 121.944 120.500 -0.058 0.000 2.476 65 R HA 0.281 4.621 4.340 0.000 0.000 0.305 65 R C -0.389 175.879 176.300 -0.054 0.000 0.965 65 R CA -0.952 55.146 56.100 -0.004 0.000 0.867 65 R CB 1.702 32.014 30.300 0.020 0.000 1.176 65 R HN 0.384 nan 8.270 nan 0.000 0.447 66 I N 2.455 123.000 120.570 -0.042 0.000 2.533 66 I HA 0.198 4.368 4.170 0.000 0.000 0.284 66 I C 0.717 176.802 176.117 -0.052 0.000 1.109 66 I CA 0.017 61.283 61.300 -0.057 0.000 1.412 66 I CB 0.333 38.300 38.000 -0.055 0.000 1.396 66 I HN 0.494 nan 8.210 nan 0.000 0.543 67 A N 9.606 132.389 122.820 -0.062 0.000 2.401 67 A HA 0.857 5.177 4.320 0.000 0.000 0.310 67 A C -2.586 174.960 177.584 -0.065 0.000 1.075 67 A CA -1.450 50.553 52.037 -0.057 0.000 0.746 67 A CB 1.725 20.692 19.000 -0.055 0.000 1.277 67 A HN 0.498 nan 8.150 nan 0.000 0.425 68 P HA 0.231 nan 4.420 nan 0.000 0.275 68 P C -0.728 176.532 177.300 -0.067 0.000 1.227 68 P CA -0.206 62.853 63.100 -0.068 0.000 0.781 68 P CB 0.597 32.258 31.700 -0.066 0.000 0.906 69 R N 1.589 122.046 120.500 -0.071 0.000 2.442 69 R HA 0.131 4.471 4.340 0.000 0.000 0.291 69 R C 1.537 177.804 176.300 -0.056 0.000 1.069 69 R CA -0.063 56.000 56.100 -0.062 0.000 1.022 69 R CB 0.106 30.372 30.300 -0.057 0.000 0.976 69 R HN 0.506 nan 8.270 nan 0.000 0.443 70 S N 2.226 117.899 115.700 -0.045 0.000 2.356 70 S HA -0.138 4.332 4.470 0.000 0.000 0.223 70 S C 1.981 176.559 174.600 -0.037 0.000 1.032 70 S CA 1.587 59.764 58.200 -0.040 0.000 1.005 70 S CB -0.172 63.010 63.200 -0.031 0.000 0.867 70 S HN 0.927 nan 8.310 nan 0.000 0.449 71 G N 1.493 110.277 108.800 -0.026 0.000 2.442 71 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 71 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 71 G C 1.323 176.208 174.900 -0.024 0.000 1.141 71 G CA 0.622 45.714 45.100 -0.014 0.000 0.763 71 G HN 0.426 nan 8.290 nan 0.000 0.554 72 L N 0.559 121.754 121.223 -0.047 0.000 2.072 72 L HA -0.036 4.304 4.340 0.000 0.000 0.205 72 L C 3.173 179.955 176.870 -0.147 0.000 1.079 72 L CA 1.062 55.835 54.840 -0.112 0.000 0.752 72 L CB -0.417 41.560 42.059 -0.137 0.000 0.906 72 L HN 0.169 nan 8.230 nan 0.000 0.436 73 S N 0.351 115.987 115.700 -0.108 0.000 2.383 73 S HA -0.153 4.318 4.470 0.000 0.000 0.229 73 S C 1.965 176.518 174.600 -0.079 0.000 1.030 73 S CA 1.203 59.344 58.200 -0.097 0.000 1.002 73 S CB -0.326 62.831 63.200 -0.073 0.000 0.829 73 S HN 0.294 nan 8.310 nan 0.000 0.467 74 L N 0.643 121.830 121.223 -0.060 0.000 2.191 74 L HA -0.055 4.285 4.340 0.000 0.000 0.212 74 L C 1.859 178.703 176.870 -0.043 0.000 1.103 74 L CA 1.123 55.938 54.840 -0.042 0.000 0.769 74 L CB -0.272 41.772 42.059 -0.026 0.000 0.908 74 L HN 0.199 nan 8.230 nan 0.000 0.438 75 K N -0.533 119.828 120.400 -0.064 0.000 2.387 75 K HA 0.201 4.521 4.320 0.000 0.000 0.198 75 K C 1.068 177.606 176.600 -0.104 0.000 1.022 75 K CA 0.521 56.771 56.287 -0.062 0.000 1.128 75 K CB 0.593 33.068 32.500 -0.041 0.000 0.853 75 K HN 0.311 nan 8.250 nan 0.000 0.523 76 G N 1.266 109.998 108.800 -0.114 0.000 2.176 76 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 76 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 76 G C -0.015 174.783 174.900 -0.170 0.000 0.986 76 G CA -0.464 44.567 45.100 -0.115 0.000 0.643 76 G HN 0.140 nan 8.290 nan 0.000 0.522 77 I N 2.200 122.618 120.570 -0.253 0.000 2.312 77 I HA 0.437 4.607 4.170 0.000 0.000 0.291 77 I C -0.297 175.699 176.117 -0.201 0.000 1.031 77 I CA -0.736 60.374 61.300 -0.316 0.000 1.293 77 I CB 0.773 38.420 38.000 -0.589 0.000 1.403 77 I HN -0.006 nan 8.210 nan 0.000 0.484 78 D N 5.785 126.094 120.400 -0.152 0.000 2.392 78 D HA 0.508 5.148 4.640 0.000 0.000 0.246 78 D C -0.062 176.180 176.300 -0.097 0.000 1.013 78 D CA -0.393 53.542 54.000 -0.108 0.000 0.993 78 D CB 2.632 43.383 40.800 -0.082 0.000 1.219 78 D HN 0.115 nan 8.370 nan 0.000 0.538 79 I N 0.905 121.429 120.570 -0.077 0.000 2.359 79 I HA 0.349 4.519 4.170 0.000 0.000 0.294 79 I C 0.896 176.979 176.117 -0.057 0.000 0.987 79 I CA -0.423 60.836 61.300 -0.068 0.000 1.225 79 I CB 0.868 38.830 38.000 -0.062 0.000 1.366 79 I HN 0.231 nan 8.210 nan 0.000 0.466 80 G N 3.060 111.827 108.800 -0.055 0.000 2.410 80 G HA2 0.550 4.510 3.960 0.000 0.000 0.330 80 G HA3 0.550 4.510 3.960 0.000 0.000 0.330 80 G C 0.494 175.367 174.900 -0.045 0.000 1.142 80 G CA 0.157 45.229 45.100 -0.047 0.000 0.902 80 G HN 0.962 nan 8.290 nan 0.000 0.491 81 G N 0.783 109.559 108.800 -0.039 0.000 2.651 81 G HA2 0.201 4.161 3.960 0.000 0.000 0.315 81 G HA3 0.201 4.161 3.960 0.000 0.000 0.315 81 G C 1.462 176.339 174.900 -0.038 0.000 1.258 81 G CA 1.809 46.886 45.100 -0.040 0.000 1.002 81 G HN 2.642 nan 8.290 nan 0.000 0.551 82 G N -3.001 105.771 108.800 -0.047 0.000 2.157 82 G HA2 0.057 4.017 3.960 0.000 0.000 0.248 82 G HA3 0.057 4.017 3.960 0.000 0.000 0.248 82 G C 0.400 175.289 174.900 -0.017 0.000 0.979 82 G CA 0.889 45.963 45.100 -0.043 0.000 0.650 82 G HN 1.857 nan 8.290 nan 0.000 0.529 83 V N 2.013 121.921 119.914 -0.011 0.000 2.405 83 V HA 0.440 4.560 4.120 0.000 0.000 0.264 83 V C 0.782 176.877 176.094 0.002 0.000 1.048 83 V CA 0.015 62.334 62.300 0.032 0.000 0.966 83 V CB 0.944 32.771 31.823 0.006 0.000 1.015 83 V HN 0.325 nan 8.190 nan 0.000 0.477 84 I N 6.439 127.044 120.570 0.059 0.000 2.330 84 I HA 0.471 4.641 4.170 0.000 0.000 0.286 84 I C -0.200 176.008 176.117 0.152 0.000 1.025 84 I CA -0.261 61.050 61.300 0.017 0.000 1.197 84 I CB 0.998 39.005 38.000 0.012 0.000 1.358 84 I HN 0.719 nan 8.210 nan 0.000 0.467 85 D N 4.016 124.478 120.400 0.104 0.000 3.076 85 D HA 0.233 4.873 4.640 0.000 0.000 0.301 85 D C -0.079 176.297 176.300 0.128 0.000 1.260 85 D CA -0.637 53.448 54.000 0.141 0.000 1.027 85 D CB 0.555 41.390 40.800 0.058 0.000 1.370 85 D HN 0.443 nan 8.370 nan 0.000 0.602 86 E N -0.479 119.777 120.200 0.092 0.000 2.586 86 E HA -0.192 4.158 4.350 0.000 0.000 0.259 86 E C -0.919 175.737 176.600 0.093 0.000 1.107 86 E CA 0.800 57.248 56.400 0.080 0.000 0.754 86 E CB -1.483 28.260 29.700 0.072 0.000 1.335 86 E HN 0.511 nan 8.360 nan 0.000 0.411 87 D N -1.920 118.538 120.400 0.096 0.000 2.723 87 D HA -0.255 4.385 4.640 0.000 0.000 0.236 87 D C -0.176 176.185 176.300 0.101 0.000 1.138 87 D CA 1.215 55.255 54.000 0.067 0.000 0.676 87 D CB -1.778 39.019 40.800 -0.006 0.000 1.069 87 D HN 0.525 nan 8.370 nan 0.000 0.430 88 Y N 1.250 121.573 120.300 0.038 0.000 2.805 88 Y HA 0.044 4.595 4.550 0.000 0.000 0.331 88 Y C 0.518 176.442 175.900 0.040 0.000 1.241 88 Y CA 0.392 58.518 58.100 0.043 0.000 1.546 88 Y CB 0.469 38.966 38.460 0.061 0.000 1.248 88 Y HN -0.090 nan 8.280 nan 0.000 0.559 89 R N 4.777 124.944 120.500 -0.555 0.000 2.439 89 R HA 0.725 5.065 4.340 0.000 0.000 0.310 89 R C -0.208 175.616 176.300 -0.795 0.000 0.955 89 R CA -0.329 55.474 56.100 -0.495 0.000 0.853 89 R CB 1.111 31.269 30.300 -0.235 0.000 1.171 89 R HN 1.003 nan 8.270 nan 0.000 0.449 90 G N 1.534 109.971 108.800 -0.605 0.000 2.359 90 G HA2 -0.099 3.861 3.960 0.000 0.000 0.293 90 G HA3 -0.099 3.861 3.960 0.000 0.000 0.293 90 G C -1.302 173.595 174.900 -0.005 0.000 1.300 90 G CA -1.086 43.800 45.100 -0.356 0.000 0.888 90 G HN 0.584 nan 8.290 nan 0.000 0.541 91 N N -0.598 118.179 118.700 0.129 0.000 2.412 91 N HA 0.281 5.021 4.740 0.000 0.000 0.254 91 N C 0.325 176.009 175.510 0.289 0.000 1.232 91 N CA -0.099 53.067 53.050 0.193 0.000 0.880 91 N CB 0.276 38.858 38.487 0.159 0.000 1.076 91 N HN 0.496 nan 8.380 nan 0.000 0.458 92 I N 2.394 123.095 120.570 0.217 0.000 2.379 92 I HA 0.258 4.428 4.170 0.000 0.000 0.290 92 I C 1.156 177.335 176.117 0.103 0.000 1.063 92 I CA -0.423 60.977 61.300 0.167 0.000 1.351 92 I CB 0.627 38.697 38.000 0.117 0.000 1.410 92 I HN 0.587 nan 8.210 nan 0.000 0.505 93 G N 5.459 114.297 108.800 0.062 0.000 2.400 93 G HA2 0.622 4.582 3.960 0.000 0.000 0.333 93 G HA3 0.622 4.582 3.960 0.000 0.000 0.333 93 G C -0.991 173.897 174.900 -0.020 0.000 1.143 93 G CA -0.365 44.750 45.100 0.024 0.000 0.914 93 G HN 0.339 nan 8.290 nan 0.000 0.480 94 V N 2.849 122.739 119.914 -0.039 0.000 2.444 94 V HA 0.301 4.421 4.120 0.000 0.000 0.294 94 V C -0.041 176.004 176.094 -0.082 0.000 1.022 94 V CA -0.574 61.690 62.300 -0.060 0.000 0.850 94 V CB 1.560 33.347 31.823 -0.060 0.000 0.992 94 V HN 0.656 nan 8.190 nan 0.000 0.426 95 I N 6.123 126.649 120.570 -0.074 0.000 2.329 95 I HA 0.239 4.409 4.170 0.000 0.000 0.295 95 I C -0.204 175.866 176.117 -0.078 0.000 1.109 95 I CA 0.119 61.373 61.300 -0.076 0.000 1.297 95 I CB 0.304 38.267 38.000 -0.061 0.000 1.433 95 I HN 0.347 nan 8.210 nan 0.000 0.509 96 L N 7.775 128.945 121.223 -0.087 0.000 2.265 96 L HA 0.483 4.823 4.340 0.000 0.000 0.288 96 L C -0.153 176.672 176.870 -0.075 0.000 1.058 96 L CA -0.446 54.344 54.840 -0.084 0.000 0.809 96 L CB 1.046 43.068 42.059 -0.061 0.000 1.179 96 L HN 0.501 nan 8.230 nan 0.000 0.429 97 I N 3.311 123.828 120.570 -0.088 0.000 2.330 97 I HA 0.183 4.353 4.170 0.000 0.000 0.289 97 I C 0.123 176.182 176.117 -0.097 0.000 1.001 97 I CA -0.472 60.785 61.300 -0.072 0.000 1.193 97 I CB 1.319 39.280 38.000 -0.064 0.000 1.345 97 I HN 0.488 nan 8.210 nan 0.000 0.461 98 N N 5.908 124.568 118.700 -0.065 0.000 2.508 98 N HA 0.106 4.846 4.740 0.000 0.000 0.253 98 N C 0.100 175.580 175.510 -0.051 0.000 1.145 98 N CA 0.108 53.115 53.050 -0.071 0.000 0.973 98 N CB 0.171 38.663 38.487 0.007 0.000 1.305 98 N HN 0.416 nan 8.380 nan 0.000 0.506 99 N N 1.210 119.867 118.700 -0.072 0.000 2.276 99 N HA 0.116 4.856 4.740 0.000 0.000 0.212 99 N C 0.604 176.088 175.510 -0.043 0.000 1.127 99 N CA -0.068 52.952 53.050 -0.050 0.000 0.834 99 N CB 0.562 39.017 38.487 -0.053 0.000 1.014 99 N HN 0.511 nan 8.380 nan 0.000 0.491 100 G N 0.121 108.895 108.800 -0.044 0.000 2.543 100 G HA2 0.147 4.107 3.960 0.000 0.000 0.290 100 G HA3 0.147 4.107 3.960 0.000 0.000 0.290 100 G C 0.909 175.809 174.900 -0.000 0.000 1.310 100 G CA -0.224 44.862 45.100 -0.024 0.000 1.025 100 G HN -0.050 nan 8.290 nan 0.000 0.502 101 K N -1.346 119.060 120.400 0.010 0.000 2.356 101 K HA 0.157 4.477 4.320 0.000 0.000 0.195 101 K C 0.232 176.849 176.600 0.028 0.000 1.037 101 K CA 0.161 56.457 56.287 0.015 0.000 1.014 101 K CB 0.060 32.568 32.500 0.012 0.000 0.815 101 K HN 0.347 nan 8.250 nan 0.000 0.507 102 C N 0.811 120.137 119.300 0.043 0.000 2.667 102 C HA 0.380 4.840 4.460 0.000 0.000 0.323 102 C C 0.509 175.551 174.990 0.088 0.000 1.214 102 C CA -0.916 58.136 59.018 0.058 0.000 1.721 102 C CB 1.642 29.418 27.740 0.060 0.000 2.275 102 C HN 0.234 nan 8.230 nan 0.000 0.491 103 T N 2.049 116.652 114.554 0.082 0.000 2.934 103 T HA 0.148 4.498 4.350 0.000 0.000 0.306 103 T C -0.662 174.136 174.700 0.163 0.000 1.042 103 T CA 0.749 62.911 62.100 0.102 0.000 1.145 103 T CB -0.139 68.766 68.868 0.061 0.000 0.982 103 T HN 0.465 nan 8.240 nan 0.000 0.544 104 F N 4.257 124.219 119.950 0.020 0.000 2.426 104 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 104 F C -0.084 175.739 175.800 0.039 0.000 1.124 104 F CA -1.241 56.773 58.000 0.023 0.000 1.008 104 F CB 0.867 39.875 39.000 0.014 0.000 1.139 104 F HN 0.379 nan 8.300 nan 0.000 0.452 105 N N 5.147 123.488 118.700 -0.599 0.000 2.438 105 N HA 0.384 5.124 4.740 0.000 0.000 0.282 105 N C -1.237 173.892 175.510 -0.635 0.000 1.037 105 N CA -0.306 52.483 53.050 -0.435 0.000 0.942 105 N CB 2.332 40.674 38.487 -0.241 0.000 1.136 105 N HN 0.307 nan 8.380 nan 0.000 0.481 106 V N 2.901 122.668 119.914 -0.245 0.000 2.417 106 V HA 0.327 4.447 4.120 0.000 0.000 0.291 106 V C -0.025 176.079 176.094 0.016 0.000 1.024 106 V CA -0.906 61.349 62.300 -0.076 0.000 0.861 106 V CB 1.307 33.233 31.823 0.172 0.000 0.985 106 V HN 0.527 nan 8.190 nan 0.000 0.436 107 N N 1.832 120.531 118.700 -0.002 0.000 2.466 107 N HA 0.376 5.116 4.740 0.000 0.000 0.294 107 N C 0.023 175.562 175.510 0.047 0.000 1.129 107 N CA -0.457 52.600 53.050 0.011 0.000 0.931 107 N CB 1.461 39.938 38.487 -0.017 0.000 1.193 107 N HN 0.602 nan 8.380 nan 0.000 0.500 108 T N 0.695 115.261 114.554 0.020 0.000 2.866 108 T HA 0.274 4.624 4.350 0.000 0.000 0.293 108 T C 1.317 176.023 174.700 0.009 0.000 1.005 108 T CA 1.264 63.363 62.100 -0.000 0.000 1.162 108 T CB -0.035 68.794 68.868 -0.065 0.000 0.968 108 T HN 0.751 nan 8.240 nan 0.000 0.530 109 G N 3.294 112.118 108.800 0.039 0.000 2.194 109 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 109 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 109 G C -0.147 174.854 174.900 0.168 0.000 0.987 109 G CA -0.312 44.818 45.100 0.050 0.000 0.635 109 G HN 0.684 nan 8.290 nan 0.000 0.520 110 D N 0.431 120.925 120.400 0.157 0.000 2.424 110 D HA 0.376 5.016 4.640 0.000 0.000 0.244 110 D C 0.919 177.340 176.300 0.203 0.000 1.134 110 D CA -0.127 53.972 54.000 0.165 0.000 0.881 110 D CB 0.670 41.533 40.800 0.104 0.000 1.191 110 D HN 0.442 nan 8.370 nan 0.000 0.445 111 R N 2.378 122.966 120.500 0.145 0.000 2.401 111 R HA 0.184 4.524 4.340 0.000 0.000 0.299 111 R C 1.011 177.267 176.300 -0.074 0.000 1.064 111 R CA 0.032 56.054 56.100 -0.129 0.000 1.000 111 R CB 0.136 30.344 30.300 -0.154 0.000 0.973 111 R HN 0.601 nan 8.270 nan 0.000 0.438 112 I N 0.603 121.095 120.570 -0.129 0.000 4.471 112 I HA 0.519 4.689 4.170 0.000 0.000 0.326 112 I C 0.176 176.244 176.117 -0.081 0.000 1.300 112 I CA -0.235 61.039 61.300 -0.043 0.000 1.237 112 I CB 0.813 38.812 38.000 -0.002 0.000 1.195 112 I HN 0.532 nan 8.210 nan 0.000 0.427 113 A N 0.773 123.510 122.820 -0.138 0.000 2.483 113 A HA 0.611 4.931 4.320 0.000 0.000 0.294 113 A C -1.752 175.744 177.584 -0.147 0.000 1.077 113 A CA -0.500 51.464 52.037 -0.121 0.000 0.633 113 A CB 0.997 19.939 19.000 -0.096 0.000 1.318 113 A HN 0.259 nan 8.150 nan 0.000 0.455 114 Q N -0.139 119.595 119.800 -0.111 0.000 2.353 114 Q HA 0.636 4.976 4.340 0.000 0.000 0.268 114 Q C -1.929 174.020 176.000 -0.085 0.000 1.045 114 Q CA -0.805 54.938 55.803 -0.099 0.000 0.811 114 Q CB 1.860 30.546 28.738 -0.086 0.000 1.305 114 Q HN 0.931 nan 8.270 nan 0.000 0.447 115 L N 5.643 126.826 121.223 -0.068 0.000 2.255 115 L HA 0.514 4.854 4.340 0.000 0.000 0.289 115 L C -1.459 175.324 176.870 -0.144 0.000 1.046 115 L CA 0.007 54.780 54.840 -0.112 0.000 0.816 115 L CB 0.819 42.807 42.059 -0.119 0.000 1.197 115 L HN 0.617 nan 8.230 nan 0.000 0.427 116 I N 5.671 126.131 120.570 -0.184 0.000 2.354 116 I HA 0.259 4.429 4.170 0.000 0.000 0.292 116 I C -0.863 175.117 176.117 -0.228 0.000 0.989 116 I CA -0.720 60.487 61.300 -0.155 0.000 1.188 116 I CB 0.948 38.892 38.000 -0.093 0.000 1.342 116 I HN 0.453 nan 8.210 nan 0.000 0.457 117 Y N 5.051 125.361 120.300 0.017 0.000 2.308 117 Y HA 0.434 4.984 4.550 0.000 0.000 0.329 117 Y C 0.349 176.154 175.900 -0.159 0.000 1.111 117 Y CA -0.414 57.647 58.100 -0.066 0.000 1.179 117 Y CB 0.935 39.421 38.460 0.044 0.000 1.201 117 Y HN 0.440 nan 8.280 nan 0.000 0.483 118 Q N 1.953 121.657 119.800 -0.160 0.000 2.456 118 Q HA 0.428 4.768 4.340 0.000 0.000 0.283 118 Q C -0.751 175.175 176.000 -0.125 0.000 1.084 118 Q CA -1.089 54.602 55.803 -0.187 0.000 0.801 118 Q CB 2.641 31.205 28.738 -0.289 0.000 1.434 118 Q HN 0.692 nan 8.270 nan 0.000 0.419 119 R N 0.859 121.382 120.500 0.038 0.000 2.491 119 R HA 0.323 4.663 4.340 0.000 0.000 0.283 119 R C 0.216 176.655 176.300 0.232 0.000 1.072 119 R CA -0.250 55.931 56.100 0.134 0.000 1.048 119 R CB 0.308 30.689 30.300 0.135 0.000 0.983 119 R HN 0.470 nan 8.270 nan 0.000 0.450 120 I N 3.225 123.935 120.570 0.233 0.000 2.598 120 I HA -0.110 4.060 4.170 0.000 0.000 0.284 120 I C 0.014 176.018 176.117 -0.188 0.000 1.140 120 I CA 0.389 61.718 61.300 0.047 0.000 1.420 120 I CB -0.012 37.899 38.000 -0.148 0.000 1.387 120 I HN 0.439 nan 8.210 nan 0.000 0.553 121 Y N 7.665 127.811 120.300 -0.256 0.000 2.326 121 Y HA 0.342 4.892 4.550 0.000 0.000 0.337 121 Y C -0.985 174.728 175.900 -0.312 0.000 1.023 121 Y CA -0.585 57.394 58.100 -0.203 0.000 1.143 121 Y CB 0.588 39.019 38.460 -0.049 0.000 1.183 121 Y HN 0.336 nan 8.280 nan 0.000 0.485 122 Y N 7.267 127.298 120.300 -0.448 0.000 2.593 122 Y HA 0.409 4.959 4.550 0.000 0.000 0.331 122 Y C -1.791 173.837 175.900 -0.454 0.000 0.986 122 Y CA -2.311 55.611 58.100 -0.297 0.000 1.262 122 Y CB -0.142 38.215 38.460 -0.172 0.000 1.098 122 Y HN 0.624 nan 8.280 nan 0.000 0.506 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.124 63.100 0.041 0.000 0.800 123 P CB 0.000 31.846 31.700 0.244 0.000 0.726