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 1nxt_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE XLMLPXXDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRRS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.714 176.600 0.189 0.000 0.988 2 K CA 0.000 56.381 56.287 0.156 0.000 0.838 2 K CB 0.000 32.656 32.500 0.260 0.000 1.064 3 K N 3.042 123.506 120.400 0.107 0.000 2.265 3 K HA 0.492 4.812 4.320 -0.000 0.000 0.267 3 K C -0.601 176.003 176.600 0.007 0.000 0.994 3 K CA -0.481 55.844 56.287 0.063 0.000 0.860 3 K CB 0.642 33.163 32.500 0.036 0.000 1.099 3 K HN 0.477 nan 8.250 nan 0.000 0.448 4 I N 5.152 125.700 120.570 -0.036 0.000 2.377 4 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 4 I C -0.601 175.471 176.117 -0.076 0.000 0.987 4 I CA -1.241 59.990 61.300 -0.115 0.000 1.185 4 I CB 1.469 39.327 38.000 -0.236 0.000 1.341 4 I HN 0.432 nan 8.210 nan 0.000 0.455 5 L N 8.392 129.571 121.223 -0.074 0.000 2.265 5 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 5 L C -0.723 176.078 176.870 -0.115 0.000 1.033 5 L CA 0.048 54.847 54.840 -0.069 0.000 0.814 5 L CB 0.694 42.739 42.059 -0.023 0.000 1.203 5 L HN 0.405 nan 8.230 nan 0.000 0.423 6 I N 6.204 126.689 120.570 -0.141 0.000 2.312 6 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 6 I C -0.608 175.373 176.117 -0.226 0.000 1.008 6 I CA -0.700 60.495 61.300 -0.175 0.000 1.226 6 I CB 1.491 39.393 38.000 -0.163 0.000 1.371 6 I HN 0.286 nan 8.210 nan 0.000 0.468 7 V N 5.551 125.347 119.914 -0.196 0.000 2.294 7 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 7 V C -0.435 175.554 176.094 -0.176 0.000 1.027 7 V CA -0.230 61.952 62.300 -0.195 0.000 0.823 7 V CB 0.938 32.680 31.823 -0.134 0.000 1.030 7 V HN 0.647 nan 8.190 nan 0.000 0.457 8 D N 3.079 123.348 120.400 -0.219 0.000 2.966 8 D HA 0.190 4.830 4.640 -0.000 0.000 0.222 8 D C -0.068 176.219 176.300 -0.021 0.000 1.292 8 D CA -0.327 53.606 54.000 -0.112 0.000 0.907 8 D CB 2.547 43.292 40.800 -0.090 0.000 1.621 8 D HN 0.595 nan 8.370 nan 0.000 0.557 9 D N 1.507 121.952 120.400 0.075 0.000 2.340 9 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 9 D C -0.312 176.109 176.300 0.202 0.000 1.039 9 D CA 0.185 54.294 54.000 0.181 0.000 0.866 9 D CB 0.286 41.156 40.800 0.116 0.000 0.913 9 D HN 0.260 nan 8.370 nan 0.000 0.523 10 E N 0.420 120.719 120.200 0.165 0.000 2.092 10 E HA 0.188 4.538 4.350 -0.000 0.000 0.271 10 E C 0.621 177.340 176.600 0.199 0.000 0.919 10 E CA -0.560 55.926 56.400 0.144 0.000 0.760 10 E CB 2.113 31.868 29.700 0.093 0.000 1.106 10 E HN -0.205 nan 8.360 nan 0.000 0.408 11 K N 4.504 125.026 120.400 0.202 0.000 2.103 11 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 11 K C -1.090 175.603 176.600 0.155 0.000 1.048 11 K CA 1.448 57.871 56.287 0.228 0.000 0.930 11 K CB -0.775 31.760 32.500 0.057 0.000 0.716 11 K HN 0.318 nan 8.250 nan 0.000 0.444 12 P HA -0.136 nan 4.420 nan 0.000 0.216 12 P C 1.095 178.446 177.300 0.086 0.000 1.153 12 P CA 1.087 64.228 63.100 0.069 0.000 0.848 12 P CB 0.027 31.750 31.700 0.039 0.000 0.787 13 I N -1.018 119.613 120.570 0.103 0.000 2.286 13 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 13 I C 2.399 178.603 176.117 0.145 0.000 1.104 13 I CA 1.498 62.877 61.300 0.132 0.000 1.397 13 I CB -1.606 36.477 38.000 0.140 0.000 1.072 13 I HN 0.045 nan 8.210 nan 0.000 0.417 14 S N 1.144 116.919 115.700 0.125 0.000 2.365 14 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 14 S C 1.648 176.320 174.600 0.120 0.000 1.039 14 S CA 1.993 60.245 58.200 0.087 0.000 1.033 14 S CB -0.211 63.045 63.200 0.094 0.000 0.887 14 S HN 0.377 nan 8.310 nan 0.000 0.447 15 D N 0.848 121.338 120.400 0.150 0.000 2.144 15 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 15 D C 1.879 178.279 176.300 0.165 0.000 0.984 15 D CA 1.003 55.090 54.000 0.145 0.000 0.834 15 D CB -0.400 40.467 40.800 0.112 0.000 0.955 15 D HN 0.456 nan 8.370 nan 0.000 0.465 16 I N 0.581 121.245 120.570 0.157 0.000 2.179 16 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 16 I C 2.357 178.638 176.117 0.275 0.000 1.088 16 I CA 0.762 62.184 61.300 0.203 0.000 1.357 16 I CB -0.033 38.063 38.000 0.160 0.000 1.051 16 I HN -0.069 nan 8.210 nan 0.000 0.409 17 I N 0.342 121.046 120.570 0.223 0.000 2.226 17 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 17 I C 2.580 178.759 176.117 0.104 0.000 1.100 17 I CA 1.327 62.710 61.300 0.139 0.000 1.374 17 I CB -0.421 37.594 38.000 0.026 0.000 1.057 17 I HN 0.179 nan 8.210 nan 0.000 0.413 18 K N 1.089 121.556 120.400 0.112 0.000 2.009 18 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 18 K C 2.325 179.011 176.600 0.143 0.000 1.049 18 K CA 1.995 58.343 56.287 0.101 0.000 0.929 18 K CB -0.348 32.215 32.500 0.106 0.000 0.714 18 K HN 0.187 nan 8.250 nan 0.000 0.440 19 F N 1.971 121.956 119.950 0.059 0.000 2.095 19 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 19 F C 1.520 177.359 175.800 0.066 0.000 1.104 19 F CA 2.300 60.336 58.000 0.059 0.000 1.232 19 F CB -0.424 38.610 39.000 0.056 0.000 0.987 19 F HN 0.192 nan 8.300 nan 0.000 0.475 20 N N -0.585 118.141 118.700 0.042 0.000 2.171 20 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 20 N C 1.809 177.293 175.510 -0.043 0.000 1.021 20 N CA 1.497 54.508 53.050 -0.065 0.000 0.854 20 N CB -0.132 38.439 38.487 0.141 0.000 0.994 20 N HN 0.190 nan 8.380 nan 0.000 0.426 21 M N 0.304 119.925 119.600 0.034 0.000 2.175 21 M HA -0.033 4.446 4.480 -0.000 0.000 0.264 21 M C 1.818 178.194 176.300 0.127 0.000 1.063 21 M CA 1.354 56.739 55.300 0.142 0.000 1.119 21 M CB -1.319 31.315 32.600 0.057 0.000 1.377 21 M HN 0.127 nan 8.290 nan 0.000 0.415 22 T N 0.739 115.299 114.554 0.010 0.000 2.746 22 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 22 T C 1.887 176.520 174.700 -0.111 0.000 1.039 22 T CA 1.166 63.248 62.100 -0.029 0.000 1.142 22 T CB -0.112 68.736 68.868 -0.034 0.000 0.866 22 T HN 0.395 nan 8.240 nan 0.000 0.444 23 K N 0.849 121.109 120.400 -0.233 0.000 2.152 23 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 23 K C 2.062 178.569 176.600 -0.154 0.000 1.048 23 K CA 0.865 57.001 56.287 -0.253 0.000 0.933 23 K CB 0.004 32.249 32.500 -0.425 0.000 0.721 23 K HN 0.298 nan 8.250 nan 0.000 0.447 24 E N -0.477 119.657 120.200 -0.109 0.000 2.502 24 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 24 E C 0.935 177.373 176.600 -0.269 0.000 1.062 24 E CA 0.553 56.873 56.400 -0.134 0.000 0.867 24 E CB 0.667 30.349 29.700 -0.029 0.000 0.888 24 E HN 0.522 nan 8.360 nan 0.000 0.510 25 G N 0.995 109.674 108.800 -0.201 0.000 2.141 25 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.231 25 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.231 25 G C -0.127 174.632 174.900 -0.236 0.000 0.984 25 G CA -0.107 44.866 45.100 -0.211 0.000 0.660 25 G HN 0.237 nan 8.290 nan 0.000 0.525 26 Y N 0.651 120.924 120.300 -0.044 0.000 2.304 26 Y HA 0.476 5.026 4.550 -0.000 0.000 0.327 26 Y C 0.991 176.874 175.900 -0.029 0.000 1.209 26 Y CA -0.203 57.876 58.100 -0.035 0.000 1.299 26 Y CB 0.780 39.217 38.460 -0.038 0.000 1.249 26 Y HN 0.249 nan 8.280 nan 0.000 0.519 27 E N 1.989 122.275 120.200 0.142 0.000 2.289 27 E HA 0.348 4.698 4.350 -0.000 0.000 0.278 27 E C -1.492 175.152 176.600 0.073 0.000 1.032 27 E CA -0.404 56.045 56.400 0.082 0.000 0.854 27 E CB 0.710 30.442 29.700 0.053 0.000 1.046 27 E HN 0.396 nan 8.360 nan 0.000 0.409 28 V N 5.740 125.684 119.914 0.049 0.000 2.417 28 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 28 V C -0.056 176.047 176.094 0.015 0.000 1.024 28 V CA -0.754 61.559 62.300 0.022 0.000 0.861 28 V CB 1.269 33.107 31.823 0.025 0.000 0.985 28 V HN 0.570 nan 8.190 nan 0.000 0.436 29 V N 1.884 121.795 119.914 -0.004 0.000 2.715 29 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 29 V C -0.033 176.032 176.094 -0.048 0.000 1.054 29 V CA -0.366 61.931 62.300 -0.006 0.000 0.928 29 V CB 1.834 33.659 31.823 0.002 0.000 1.007 29 V HN 0.926 nan 8.190 nan 0.000 0.437 30 T N 0.384 114.902 114.554 -0.060 0.000 2.924 30 T HA 0.958 5.308 4.350 -0.000 0.000 0.291 30 T C -0.290 174.276 174.700 -0.223 0.000 1.045 30 T CA -0.289 61.689 62.100 -0.203 0.000 1.015 30 T CB 1.803 70.523 68.868 -0.247 0.000 1.103 30 T HN 2.081 nan 8.240 nan 0.000 0.496 31 A N 0.597 123.146 122.820 -0.451 0.000 2.574 31 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 31 A C -0.910 176.382 177.584 -0.486 0.000 1.062 31 A CA -0.908 50.964 52.037 -0.274 0.000 0.686 31 A CB 0.869 19.804 19.000 -0.108 0.000 1.285 31 A HN 0.765 nan 8.150 nan 0.000 0.403 32 F N 0.786 120.742 119.950 0.009 0.000 2.706 32 F HA 0.225 4.752 4.527 0.000 0.000 0.313 32 F C 0.771 176.574 175.800 0.006 0.000 1.096 32 F CA 0.246 58.251 58.000 0.008 0.000 1.219 32 F CB 0.565 39.571 39.000 0.010 0.000 1.051 32 F HN 0.753 nan 8.300 nan 0.000 0.568 33 N N -1.911 116.859 118.700 0.116 0.000 3.106 33 N HA 0.344 5.084 4.740 -0.000 0.000 0.253 33 N C 0.739 176.269 175.510 0.034 0.000 1.506 33 N CA -0.310 52.783 53.050 0.070 0.000 0.876 33 N CB 0.313 38.847 38.487 0.079 0.000 1.452 33 N HN -0.149 nan 8.380 nan 0.000 0.542 34 G N -0.455 108.359 108.800 0.024 0.000 2.408 34 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 34 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 34 G C 1.262 176.175 174.900 0.021 0.000 1.150 34 G CA 0.933 46.039 45.100 0.011 0.000 0.776 34 G HN 0.674 nan 8.290 nan 0.000 0.542 35 R N 0.580 121.100 120.500 0.032 0.000 2.066 35 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 35 R C 2.420 178.748 176.300 0.047 0.000 1.131 35 R CA 1.667 57.790 56.100 0.038 0.000 0.955 35 R CB -0.328 29.995 30.300 0.037 0.000 0.851 35 R HN 0.423 nan 8.270 nan 0.000 0.432 36 E N 0.096 120.327 120.200 0.053 0.000 2.118 36 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 36 E C 1.964 178.592 176.600 0.046 0.000 0.992 36 E CA 1.237 57.672 56.400 0.059 0.000 0.804 36 E CB -0.152 29.599 29.700 0.085 0.000 0.741 36 E HN 0.511 nan 8.360 nan 0.000 0.458 37 A N 1.188 124.026 122.820 0.029 0.000 1.877 37 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 37 A C 2.202 179.836 177.584 0.083 0.000 1.186 37 A CA 1.163 53.213 52.037 0.021 0.000 0.620 37 A CB -0.669 18.317 19.000 -0.022 0.000 0.822 37 A HN 0.138 nan 8.150 nan 0.000 0.443 38 L N -0.733 120.541 121.223 0.085 0.000 2.083 38 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 38 L C 2.603 179.576 176.870 0.171 0.000 1.083 38 L CA 1.595 56.531 54.840 0.161 0.000 0.752 38 L CB -0.512 41.611 42.059 0.107 0.000 0.899 38 L HN 0.485 nan 8.230 nan 0.000 0.433 39 E N -0.711 119.546 120.200 0.095 0.000 2.072 39 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 39 E C 2.291 178.918 176.600 0.045 0.000 0.982 39 E CA 0.690 57.124 56.400 0.057 0.000 0.803 39 E CB 0.010 29.736 29.700 0.043 0.000 0.755 39 E HN 0.426 nan 8.360 nan 0.000 0.453 40 Q N 0.214 120.053 119.800 0.065 0.000 2.046 40 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 40 Q C 2.096 178.137 176.000 0.069 0.000 0.975 40 Q CA 0.917 56.750 55.803 0.050 0.000 0.836 40 Q CB -0.528 28.236 28.738 0.044 0.000 0.896 40 Q HN 0.275 nan 8.270 nan 0.000 0.428 41 F N 2.247 122.182 119.950 -0.024 0.000 2.063 41 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 41 F C 1.869 177.659 175.800 -0.017 0.000 1.109 41 F CA 2.033 60.018 58.000 -0.025 0.000 1.212 41 F CB -0.208 38.775 39.000 -0.027 0.000 0.973 41 F HN 0.118 nan 8.300 nan 0.000 0.480 42 E N -0.090 119.866 120.200 -0.406 0.000 2.072 42 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 42 E C 2.341 178.776 176.600 -0.275 0.000 0.982 42 E CA 0.950 57.064 56.400 -0.476 0.000 0.803 42 E CB -0.412 29.159 29.700 -0.216 0.000 0.755 42 E HN 0.494 nan 8.360 nan 0.000 0.453 43 A N 1.040 123.771 122.820 -0.147 0.000 1.930 43 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 43 A C 1.860 179.396 177.584 -0.081 0.000 1.176 43 A CA 0.983 52.966 52.037 -0.090 0.000 0.632 43 A CB 0.041 19.015 19.000 -0.043 0.000 0.819 43 A HN 0.019 nan 8.150 nan 0.000 0.445 44 E N -0.578 119.577 120.200 -0.076 0.000 2.431 44 E HA 0.030 4.380 4.350 -0.000 0.000 0.200 44 E C -0.345 176.223 176.600 -0.053 0.000 0.995 44 E CA 0.065 56.439 56.400 -0.044 0.000 0.915 44 E CB -0.006 29.687 29.700 -0.011 0.000 0.930 44 E HN 0.663 nan 8.360 nan 0.000 0.496 45 Q N 1.496 121.230 119.800 -0.110 0.000 2.437 45 Q HA -0.149 4.191 4.340 -0.000 0.000 0.354 45 Q C -2.195 173.806 176.000 0.002 0.000 1.402 45 Q CA 0.060 55.805 55.803 -0.096 0.000 1.020 45 Q CB -1.301 27.382 28.738 -0.093 0.000 1.220 45 Q HN 0.247 nan 8.270 nan 0.000 0.368 46 P HA -0.055 nan 4.420 nan 0.000 0.270 46 P C 0.123 177.455 177.300 0.053 0.000 1.223 46 P CA -0.016 63.114 63.100 0.050 0.000 0.785 46 P CB 0.641 32.375 31.700 0.056 0.000 0.923 47 D N 0.498 120.916 120.400 0.030 0.000 2.277 47 D HA 0.055 4.695 4.640 -0.000 0.000 0.208 47 D C 0.888 177.189 176.300 0.001 0.000 0.962 47 D CA 1.193 55.208 54.000 0.025 0.000 0.865 47 D CB 0.491 41.311 40.800 0.033 0.000 0.939 47 D HN 0.351 nan 8.370 nan 0.000 0.510 48 I N -0.215 120.338 120.570 -0.028 0.000 2.918 48 I HA 0.282 4.452 4.170 -0.000 0.000 0.301 48 I C -1.876 174.191 176.117 -0.083 0.000 1.312 48 I CA -0.789 60.470 61.300 -0.068 0.000 1.007 48 I CB 2.567 40.497 38.000 -0.116 0.000 1.281 48 I HN -0.326 nan 8.210 nan 0.000 0.440 49 I N 7.168 127.678 120.570 -0.100 0.000 2.466 49 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 49 I C -0.843 175.185 176.117 -0.149 0.000 1.026 49 I CA -0.608 60.622 61.300 -0.116 0.000 1.078 49 I CB 1.934 39.862 38.000 -0.120 0.000 1.249 49 I HN 0.358 nan 8.210 nan 0.000 0.429 50 I N 6.725 127.195 120.570 -0.167 0.000 2.312 50 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 50 I C -0.426 175.585 176.117 -0.175 0.000 1.008 50 I CA -0.339 60.848 61.300 -0.189 0.000 1.226 50 I CB 1.460 39.330 38.000 -0.217 0.000 1.371 50 I HN 0.384 nan 8.210 nan 0.000 0.468 54 M N 2.196 121.794 119.600 -0.003 0.000 2.072 54 M HA 0.563 5.043 4.480 -0.000 0.000 0.331 54 M C -1.289 175.019 176.300 0.013 0.000 1.004 54 M CA -0.065 55.244 55.300 0.015 0.000 0.952 54 M CB 1.260 33.877 32.600 0.028 0.000 1.511 54 M HN -0.002 nan 8.290 nan 0.000 0.422 55 L N 3.679 124.911 121.223 0.015 0.000 2.422 55 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 55 L C -2.030 174.857 176.870 0.029 0.000 0.984 55 L CA -1.775 53.078 54.840 0.021 0.000 0.819 55 L CB 2.081 44.144 42.059 0.008 0.000 1.330 55 L HN 0.425 nan 8.230 nan 0.000 0.410 60 G N -0.216 108.572 108.800 -0.020 0.000 2.503 60 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.221 60 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.221 60 G C 1.270 176.144 174.900 -0.044 0.000 1.131 60 G CA 1.164 46.238 45.100 -0.044 0.000 0.756 60 G HN 0.457 nan 8.290 nan 0.000 0.572 61 L N -0.191 121.019 121.223 -0.022 0.000 2.017 61 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 61 L C 2.817 179.670 176.870 -0.028 0.000 1.073 61 L CA 1.577 56.404 54.840 -0.021 0.000 0.745 61 L CB -0.456 41.602 42.059 -0.001 0.000 0.894 61 L HN 0.232 nan 8.230 nan 0.000 0.432 62 E N 0.319 120.508 120.200 -0.019 0.000 2.085 62 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 62 E C 2.078 178.656 176.600 -0.037 0.000 0.994 62 E CA 1.398 57.786 56.400 -0.020 0.000 0.801 62 E CB -0.258 29.438 29.700 -0.007 0.000 0.743 62 E HN 0.195 nan 8.360 nan 0.000 0.453 63 V N 0.680 120.565 119.914 -0.048 0.000 2.295 63 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 63 V C 2.360 178.382 176.094 -0.120 0.000 1.049 63 V CA 1.960 64.215 62.300 -0.075 0.000 1.024 63 V CB -0.980 30.795 31.823 -0.079 0.000 0.648 63 V HN 0.450 nan 8.190 nan 0.000 0.447 64 A N -0.511 122.241 122.820 -0.113 0.000 1.898 64 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 64 A C 2.328 179.844 177.584 -0.112 0.000 1.181 64 A CA 1.960 53.917 52.037 -0.134 0.000 0.620 64 A CB -0.492 18.445 19.000 -0.105 0.000 0.819 64 A HN 0.505 nan 8.150 nan 0.000 0.442 65 K N -0.440 119.915 120.400 -0.075 0.000 2.059 65 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 65 K C 2.242 178.809 176.600 -0.055 0.000 1.050 65 K CA 2.325 58.580 56.287 -0.055 0.000 0.927 65 K CB -0.351 32.128 32.500 -0.034 0.000 0.714 65 K HN 0.640 nan 8.250 nan 0.000 0.447 66 T N -0.879 113.640 114.554 -0.058 0.000 2.896 66 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 66 T C 2.013 176.679 174.700 -0.056 0.000 1.050 66 T CA 0.973 63.051 62.100 -0.036 0.000 1.140 66 T CB -0.299 68.561 68.868 -0.012 0.000 0.877 66 T HN 0.233 nan 8.240 nan 0.000 0.457 67 I N 0.873 121.344 120.570 -0.165 0.000 2.118 67 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 67 I C 3.098 179.123 176.117 -0.154 0.000 1.070 67 I CA 1.368 62.473 61.300 -0.326 0.000 1.327 67 I CB -0.314 37.316 38.000 -0.617 0.000 1.034 67 I HN 0.156 nan 8.210 nan 0.000 0.405 68 R N 1.057 121.488 120.500 -0.115 0.000 2.193 68 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 68 R C 2.020 178.311 176.300 -0.016 0.000 1.110 68 R CA 0.877 56.942 56.100 -0.057 0.000 0.988 68 R CB -0.472 29.794 30.300 -0.056 0.000 0.871 68 R HN 0.477 nan 8.270 nan 0.000 0.458 69 K N -0.381 120.015 120.400 -0.006 0.000 2.113 69 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 69 K C 1.733 178.356 176.600 0.038 0.000 1.047 69 K CA 2.099 58.396 56.287 0.017 0.000 0.928 69 K CB -0.002 32.511 32.500 0.022 0.000 0.716 69 K HN 0.342 nan 8.250 nan 0.000 0.446 70 T N -4.281 110.315 114.554 0.071 0.000 2.959 70 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 70 T C 0.486 175.253 174.700 0.111 0.000 1.003 70 T CA -0.478 61.679 62.100 0.096 0.000 0.950 70 T CB 0.796 69.745 68.868 0.135 0.000 1.090 70 T HN -0.032 nan 8.240 nan 0.000 0.503 71 S N 0.817 116.585 115.700 0.113 0.000 2.540 71 S HA 0.525 4.995 4.470 -0.000 0.000 0.275 71 S C 0.362 174.991 174.600 0.049 0.000 1.123 71 S CA -0.230 58.047 58.200 0.130 0.000 0.907 71 S CB 1.826 65.215 63.200 0.315 0.000 1.081 71 S HN 0.365 nan 8.310 nan 0.000 0.476 72 S N 2.588 118.314 115.700 0.044 0.000 2.614 72 S HA 0.181 4.651 4.470 -0.000 0.000 0.230 72 S C 0.536 175.141 174.600 0.010 0.000 0.952 72 S CA -0.296 57.912 58.200 0.014 0.000 0.949 72 S CB 0.003 63.210 63.200 0.012 0.000 0.786 72 S HN 0.729 nan 8.310 nan 0.000 0.478 73 V N 4.338 124.270 119.914 0.030 0.000 2.584 73 V HA 0.177 4.297 4.120 -0.000 0.000 0.303 73 V C -2.237 173.840 176.094 -0.028 0.000 1.035 73 V CA -1.780 60.535 62.300 0.025 0.000 1.172 73 V CB 0.260 32.133 31.823 0.085 0.000 0.896 73 V HN 0.295 nan 8.190 nan 0.000 0.486 74 P HA 0.188 nan 4.420 nan 0.000 0.264 74 P C -0.655 176.599 177.300 -0.077 0.000 1.193 74 P CA 0.472 63.542 63.100 -0.049 0.000 0.763 74 P CB 0.300 31.976 31.700 -0.041 0.000 0.810 75 I N 3.734 124.252 120.570 -0.088 0.000 2.436 75 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 75 I C 0.133 176.187 176.117 -0.106 0.000 1.010 75 I CA -0.837 60.397 61.300 -0.111 0.000 1.098 75 I CB 1.892 39.820 38.000 -0.121 0.000 1.266 75 I HN 0.169 nan 8.210 nan 0.000 0.434 76 L N 7.326 128.471 121.223 -0.131 0.000 2.294 76 L HA 0.537 4.877 4.340 -0.000 0.000 0.283 76 L C -0.475 176.281 176.870 -0.190 0.000 1.015 76 L CA -0.469 54.286 54.840 -0.142 0.000 0.831 76 L CB 1.170 43.137 42.059 -0.153 0.000 1.217 76 L HN 0.670 nan 8.230 nan 0.000 0.420 77 M N 4.986 124.458 119.600 -0.214 0.000 2.217 77 M HA 0.334 4.814 4.480 -0.000 0.000 0.354 77 M C -1.273 174.733 176.300 -0.490 0.000 1.225 77 M CA 0.096 55.187 55.300 -0.347 0.000 1.137 77 M CB 0.790 33.160 32.600 -0.383 0.000 1.576 77 M HN 0.566 nan 8.290 nan 0.000 0.461 78 L N 3.408 124.374 121.223 -0.427 0.000 2.356 78 L HA 0.657 4.997 4.340 -0.000 0.000 0.277 78 L C -0.980 175.715 176.870 -0.291 0.000 0.996 78 L CA -0.290 54.348 54.840 -0.338 0.000 0.822 78 L CB 2.045 43.966 42.059 -0.231 0.000 1.256 78 L HN 0.791 nan 8.230 nan 0.000 0.413 79 S N 1.665 117.237 115.700 -0.213 0.000 2.543 79 S HA 0.490 4.960 4.470 -0.000 0.000 0.274 79 S C 0.471 175.114 174.600 0.072 0.000 1.149 79 S CA 0.218 58.380 58.200 -0.064 0.000 0.866 79 S CB 1.784 64.936 63.200 -0.080 0.000 1.111 79 S HN 0.731 nan 8.310 nan 0.000 0.457 80 A N 3.386 126.255 122.820 0.081 0.000 1.978 80 A HA 0.083 4.403 4.320 -0.000 0.000 0.220 80 A C 0.783 178.437 177.584 0.117 0.000 1.170 80 A CA 1.090 53.182 52.037 0.092 0.000 0.636 80 A CB -0.521 18.519 19.000 0.067 0.000 0.810 80 A HN 0.731 nan 8.150 nan 0.000 0.448 81 K N 1.190 121.677 120.400 0.146 0.000 2.379 81 K HA 0.160 4.480 4.320 -0.000 0.000 0.284 81 K C -0.725 175.999 176.600 0.208 0.000 1.044 81 K CA 0.493 56.879 56.287 0.164 0.000 0.974 81 K CB 0.413 33.023 32.500 0.183 0.000 0.962 81 K HN 0.495 nan 8.250 nan 0.000 0.474 82 D N 0.217 120.690 120.400 0.122 0.000 2.599 82 D HA -0.035 4.605 4.640 -0.000 0.000 0.249 82 D C 0.072 176.381 176.300 0.016 0.000 1.313 82 D CA -0.395 53.655 54.000 0.083 0.000 0.815 82 D CB 0.029 40.880 40.800 0.085 0.000 1.077 82 D HN 0.295 nan 8.370 nan 0.000 0.492 83 S N -0.606 115.106 115.700 0.020 0.000 2.652 83 S HA 0.195 4.665 4.470 -0.000 0.000 0.270 83 S C 1.262 175.840 174.600 -0.037 0.000 1.243 83 S CA -0.521 57.688 58.200 0.015 0.000 0.999 83 S CB 2.483 65.721 63.200 0.063 0.000 0.973 83 S HN 0.161 nan 8.310 nan 0.000 0.544 84 E N 0.590 120.782 120.200 -0.014 0.000 2.058 84 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 84 E C 1.614 178.187 176.600 -0.045 0.000 0.997 84 E CA 1.407 57.781 56.400 -0.043 0.000 0.801 84 E CB -0.335 29.365 29.700 0.001 0.000 0.746 84 E HN 0.767 nan 8.360 nan 0.000 0.450 85 F N 2.163 122.063 119.950 -0.083 0.000 2.171 85 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 85 F C 1.745 177.494 175.800 -0.085 0.000 1.090 85 F CA 2.016 59.976 58.000 -0.067 0.000 1.293 85 F CB -0.094 38.883 39.000 -0.038 0.000 1.013 85 F HN 0.041 nan 8.300 nan 0.000 0.486 86 D N 0.515 120.878 120.400 -0.061 0.000 2.097 86 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 86 D C 2.098 178.141 176.300 -0.428 0.000 0.984 86 D CA 1.402 55.314 54.000 -0.146 0.000 0.826 86 D CB -0.299 40.516 40.800 0.025 0.000 0.973 86 D HN 0.390 nan 8.370 nan 0.000 0.460 87 K N 0.615 120.605 120.400 -0.683 0.000 2.025 87 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 87 K C 2.314 178.651 176.600 -0.438 0.000 1.049 87 K CA 0.520 56.228 56.287 -0.965 0.000 0.933 87 K CB -0.081 31.998 32.500 -0.702 0.000 0.714 87 K HN -0.052 nan 8.250 nan 0.000 0.438 88 V N 1.620 121.333 119.914 -0.335 0.000 2.358 88 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 88 V C 2.158 178.102 176.094 -0.251 0.000 1.047 88 V CA 1.500 63.657 62.300 -0.239 0.000 1.035 88 V CB -0.241 31.463 31.823 -0.198 0.000 0.658 88 V HN 0.295 nan 8.190 nan 0.000 0.452 89 I N 0.225 120.562 120.570 -0.389 0.000 2.439 89 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 89 I C 2.339 178.360 176.117 -0.161 0.000 1.139 89 I CA 1.330 62.425 61.300 -0.343 0.000 1.438 89 I CB -0.424 37.210 38.000 -0.610 0.000 1.085 89 I HN 0.338 nan 8.210 nan 0.000 0.427 90 G N 0.915 109.671 108.800 -0.073 0.000 2.446 90 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 90 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 90 G C 1.599 176.516 174.900 0.029 0.000 1.168 90 G CA 0.925 46.068 45.100 0.071 0.000 0.771 90 G HN 0.384 nan 8.290 nan 0.000 0.551 91 L N 0.260 121.484 121.223 0.002 0.000 2.093 91 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 91 L C 2.879 179.727 176.870 -0.038 0.000 1.085 91 L CA 1.053 55.885 54.840 -0.013 0.000 0.755 91 L CB -0.257 41.784 42.059 -0.030 0.000 0.904 91 L HN 0.138 nan 8.230 nan 0.000 0.435 92 E N -0.134 120.028 120.200 -0.063 0.000 2.208 92 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 92 E C 2.036 178.605 176.600 -0.051 0.000 0.988 92 E CA 0.700 57.064 56.400 -0.060 0.000 0.828 92 E CB 0.021 29.674 29.700 -0.078 0.000 0.763 92 E HN 0.367 nan 8.360 nan 0.000 0.478 93 L N -0.208 120.983 121.223 -0.054 0.000 2.599 93 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 93 L C 1.280 178.122 176.870 -0.045 0.000 1.141 93 L CA 1.176 55.988 54.840 -0.046 0.000 0.877 93 L CB -0.326 41.706 42.059 -0.045 0.000 1.009 93 L HN 0.292 nan 8.230 nan 0.000 0.447 94 G N -1.059 107.716 108.800 -0.042 0.000 2.336 94 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.194 94 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.194 94 G C 0.621 175.493 174.900 -0.047 0.000 0.999 94 G CA -0.093 44.980 45.100 -0.046 0.000 0.669 94 G HN 0.479 nan 8.290 nan 0.000 0.482 95 A N 0.798 123.596 122.820 -0.038 0.000 2.565 95 A HA 0.413 4.733 4.320 -0.000 0.000 0.237 95 A C 1.125 178.697 177.584 -0.021 0.000 1.053 95 A CA 1.225 53.243 52.037 -0.031 0.000 0.755 95 A CB 0.144 19.148 19.000 0.007 0.000 0.980 95 A HN 0.299 nan 8.150 nan 0.000 0.506 96 D N -0.032 120.350 120.400 -0.031 0.000 2.323 96 D HA 0.029 4.669 4.640 -0.000 0.000 0.209 96 D C -0.184 176.110 176.300 -0.010 0.000 0.973 96 D CA 1.093 55.079 54.000 -0.024 0.000 0.874 96 D CB 0.390 41.169 40.800 -0.034 0.000 0.930 96 D HN 0.661 nan 8.370 nan 0.000 0.521 97 D N -1.512 118.887 120.400 -0.002 0.000 2.683 97 D HA 0.146 4.785 4.640 -0.000 0.000 0.246 97 D C -1.999 174.334 176.300 0.056 0.000 1.238 97 D CA -0.588 53.426 54.000 0.023 0.000 0.759 97 D CB 1.265 42.058 40.800 -0.011 0.000 1.349 97 D HN -0.213 nan 8.370 nan 0.000 0.426 98 Y N 1.612 121.881 120.300 -0.051 0.000 2.307 98 Y HA 0.504 5.054 4.550 -0.000 0.000 0.323 98 Y C -1.680 174.201 175.900 -0.033 0.000 1.100 98 Y CA -0.463 57.609 58.100 -0.046 0.000 1.140 98 Y CB 1.151 39.585 38.460 -0.043 0.000 1.159 98 Y HN 0.168 nan 8.280 nan 0.000 0.436 99 V N 4.749 124.672 119.914 0.015 0.000 2.628 99 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 99 V C -0.055 176.077 176.094 0.062 0.000 1.045 99 V CA -0.603 61.733 62.300 0.060 0.000 0.905 99 V CB 2.080 33.879 31.823 -0.040 0.000 0.997 99 V HN 0.804 nan 8.190 nan 0.000 0.436 100 T N 1.337 115.992 114.554 0.168 0.000 2.929 100 T HA 0.597 4.946 4.350 -0.000 0.000 0.284 100 T C -0.530 174.286 174.700 0.193 0.000 1.014 100 T CA -0.932 61.276 62.100 0.180 0.000 1.051 100 T CB 1.362 70.346 68.868 0.194 0.000 1.028 100 T HN 0.574 nan 8.240 nan 0.000 0.485 101 K N 2.402 122.905 120.400 0.172 0.000 2.159 101 K HA 0.493 4.812 4.320 -0.000 0.000 0.266 101 K C -2.360 174.284 176.600 0.074 0.000 0.975 101 K CA -1.881 54.507 56.287 0.167 0.000 0.865 101 K CB 1.113 33.710 32.500 0.162 0.000 1.087 101 K HN 0.559 nan 8.250 nan 0.000 0.446 102 P HA 0.197 nan 4.420 nan 0.000 0.281 102 P C -0.995 176.287 177.300 -0.029 0.000 1.249 102 P CA -0.432 62.612 63.100 -0.094 0.000 0.810 102 P CB 0.454 32.065 31.700 -0.149 0.000 1.008 103 F N -1.204 118.755 119.950 0.015 0.000 2.557 103 F HA 0.671 5.198 4.527 0.000 0.000 0.336 103 F C 0.306 176.117 175.800 0.019 0.000 1.058 103 F CA -1.541 56.468 58.000 0.016 0.000 0.988 103 F CB 0.494 39.498 39.000 0.007 0.000 1.275 103 F HN 0.240 nan 8.300 nan 0.000 0.488 104 S N 0.351 116.219 115.700 0.279 0.000 2.475 104 S HA 0.269 4.739 4.470 -0.000 0.000 0.281 104 S C 0.491 175.311 174.600 0.367 0.000 1.198 104 S CA -0.505 57.815 58.200 0.199 0.000 1.063 104 S CB -0.187 63.090 63.200 0.130 0.000 0.972 104 S HN 0.796 nan 8.310 nan 0.000 0.486 105 N N 3.946 122.833 118.700 0.312 0.000 2.037 105 N HA -0.169 4.571 4.740 -0.000 0.000 0.196 105 N C 1.986 177.605 175.510 0.181 0.000 1.034 105 N CA 1.403 54.640 53.050 0.313 0.000 0.861 105 N CB -0.132 38.492 38.487 0.228 0.000 1.039 105 N HN 0.585 nan 8.380 nan 0.000 0.427 106 R N 0.883 121.461 120.500 0.130 0.000 2.096 106 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 106 R C 2.149 178.493 176.300 0.073 0.000 1.127 106 R CA 1.052 57.204 56.100 0.087 0.000 0.968 106 R CB -0.115 30.226 30.300 0.069 0.000 0.861 106 R HN 0.402 nan 8.270 nan 0.000 0.440 107 E N 0.865 121.116 120.200 0.085 0.000 2.051 107 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 107 E C 2.055 178.674 176.600 0.030 0.000 0.991 107 E CA 0.788 57.225 56.400 0.062 0.000 0.799 107 E CB -0.032 29.715 29.700 0.078 0.000 0.748 107 E HN 0.270 nan 8.360 nan 0.000 0.449 108 L N 0.742 121.977 121.223 0.021 0.000 1.990 108 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 108 L C 2.579 179.411 176.870 -0.064 0.000 1.072 108 L CA 1.751 56.533 54.840 -0.097 0.000 0.755 108 L CB -0.231 41.684 42.059 -0.240 0.000 0.889 108 L HN 0.297 nan 8.230 nan 0.000 0.432 109 Q N -0.785 119.013 119.800 -0.003 0.000 2.084 109 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 109 Q C 2.248 178.269 176.000 0.034 0.000 0.978 109 Q CA 1.648 57.469 55.803 0.030 0.000 0.844 109 Q CB -0.275 28.505 28.738 0.069 0.000 0.898 109 Q HN 0.668 nan 8.270 nan 0.000 0.426 110 A N 1.114 123.950 122.820 0.027 0.000 1.933 110 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 110 A C 1.989 179.580 177.584 0.010 0.000 1.175 110 A CA 1.237 53.289 52.037 0.025 0.000 0.628 110 A CB -0.290 18.724 19.000 0.025 0.000 0.814 110 A HN 0.189 nan 8.150 nan 0.000 0.444 111 R N -0.897 119.597 120.500 -0.009 0.000 2.075 111 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 111 R C 2.060 178.335 176.300 -0.042 0.000 1.114 111 R CA 1.161 57.246 56.100 -0.024 0.000 0.972 111 R CB -0.459 29.819 30.300 -0.037 0.000 0.869 111 R HN 0.370 nan 8.270 nan 0.000 0.437 112 V N 1.859 121.733 119.914 -0.066 0.000 2.252 112 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 112 V C 2.431 178.511 176.094 -0.022 0.000 1.056 112 V CA 1.984 64.228 62.300 -0.093 0.000 1.022 112 V CB -0.481 31.229 31.823 -0.188 0.000 0.641 112 V HN 0.341 nan 8.190 nan 0.000 0.445 113 K N 0.105 120.531 120.400 0.042 0.000 2.103 113 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 113 K C 2.107 178.727 176.600 0.034 0.000 1.048 113 K CA 1.596 57.928 56.287 0.075 0.000 0.930 113 K CB -0.282 32.267 32.500 0.081 0.000 0.716 113 K HN 0.444 nan 8.250 nan 0.000 0.444 114 A N 1.303 124.132 122.820 0.015 0.000 1.929 114 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 114 A C 2.090 179.674 177.584 -0.000 0.000 1.176 114 A CA 0.900 52.941 52.037 0.007 0.000 0.628 114 A CB -0.452 18.549 19.000 0.002 0.000 0.816 114 A HN 0.304 nan 8.150 nan 0.000 0.444 115 L N -0.707 120.509 121.223 -0.012 0.000 2.046 115 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 115 L C 2.531 179.397 176.870 -0.007 0.000 1.077 115 L CA 1.284 56.112 54.840 -0.019 0.000 0.747 115 L CB -0.543 41.491 42.059 -0.041 0.000 0.896 115 L HN 0.398 nan 8.230 nan 0.000 0.432 116 L N -0.997 120.229 121.223 0.006 0.000 2.109 116 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 116 L C 2.734 179.618 176.870 0.022 0.000 1.086 116 L CA 0.828 55.681 54.840 0.022 0.000 0.760 116 L CB -0.469 41.626 42.059 0.058 0.000 0.910 116 L HN 0.178 nan 8.230 nan 0.000 0.437 117 R N 0.510 121.023 120.500 0.021 0.000 2.103 117 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 117 R C 1.415 177.720 176.300 0.009 0.000 1.142 117 R CA 1.285 57.394 56.100 0.015 0.000 0.960 117 R CB 0.013 30.321 30.300 0.013 0.000 0.858 117 R HN 0.112 nan 8.270 nan 0.000 0.439 118 R N 0.593 121.096 120.500 0.006 0.000 2.755 118 R HA 0.149 4.489 4.340 -0.000 0.000 0.268 118 R C -1.463 174.837 176.300 0.001 0.000 1.295 118 R CA 0.051 56.152 56.100 0.002 0.000 1.379 118 R CB 0.523 30.823 30.300 -0.000 0.000 1.170 118 R HN 0.164 nan 8.270 nan 0.000 0.584 119 S N 0.000 115.702 115.700 0.004 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.203 58.200 0.005 0.000 1.107 119 S CB 0.000 63.201 63.200 0.002 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517