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 3i9h_1_F DATA FIRST_RESID 2 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 0.000 176.530 176.600 -0.117 0.000 0.988 2 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 2 K CB 0.000 32.328 32.500 -0.287 0.000 1.064 3 A N 0.316 122.960 122.820 -0.294 0.000 2.540 3 A HA 0.588 4.851 4.320 -0.095 0.000 0.291 3 A C -1.702 175.735 177.584 -0.244 0.000 1.083 3 A CA -0.722 51.233 52.037 -0.135 0.000 0.650 3 A CB 1.462 20.485 19.000 0.037 0.000 1.292 3 A HN 0.351 nan 8.150 nan 0.000 0.435 4 V N 1.124 121.008 119.914 -0.050 0.000 2.439 4 V HA 0.622 4.686 4.120 -0.095 0.000 0.282 4 V C -0.012 175.892 176.094 -0.316 0.000 1.039 4 V CA -0.059 62.117 62.300 -0.206 0.000 0.913 4 V CB 1.453 33.179 31.823 -0.161 0.000 0.983 4 V HN 0.860 nan 8.190 nan 0.000 0.460 5 T N 5.723 120.048 114.554 -0.382 0.000 2.792 5 T HA 0.624 4.918 4.350 -0.095 0.000 0.280 5 T C -0.701 173.744 174.700 -0.424 0.000 0.990 5 T CA -0.103 61.791 62.100 -0.342 0.000 0.960 5 T CB 0.613 69.324 68.868 -0.262 0.000 0.939 5 T HN 0.280 nan 8.240 nan 0.000 0.439 6 F N 2.385 122.262 119.950 -0.122 0.000 2.421 6 F HA 0.606 5.087 4.527 -0.077 0.000 0.337 6 F C -0.221 175.497 175.800 -0.136 0.000 1.105 6 F CA -0.930 57.081 58.000 0.018 0.000 1.049 6 F CB 0.988 40.101 39.000 0.189 0.000 1.139 6 F HN 0.474 nan 8.300 nan 0.000 0.479 7 Y N 0.450 120.831 120.300 0.135 0.000 2.468 7 Y HA 0.229 4.712 4.550 -0.112 0.000 0.342 7 Y C 1.199 176.733 175.900 -0.610 0.000 1.021 7 Y CA -1.013 57.039 58.100 -0.079 0.000 1.079 7 Y CB 1.588 40.064 38.460 0.026 0.000 1.226 7 Y HN 0.692 nan 8.280 nan 0.000 0.460 8 E N 0.632 120.439 120.200 -0.655 0.000 2.072 8 E HA -0.104 4.190 4.350 -0.095 0.000 0.190 8 E C -0.543 175.741 176.600 -0.528 0.000 0.982 8 E CA 1.061 56.770 56.400 -1.152 0.000 0.803 8 E CB 0.271 29.614 29.700 -0.595 0.000 0.755 8 E HN 0.662 nan 8.360 nan 0.000 0.453 9 D N 0.232 120.506 120.400 -0.210 0.000 2.340 9 D HA 0.156 4.739 4.640 -0.095 0.000 0.243 9 D C 0.115 176.368 176.300 -0.079 0.000 0.988 9 D CA -0.686 53.244 54.000 -0.117 0.000 0.959 9 D CB 1.179 41.933 40.800 -0.076 0.000 1.226 9 D HN 0.062 nan 8.370 nan 0.000 0.509 10 I N 1.434 121.978 120.570 -0.042 0.000 2.872 10 I HA -0.145 3.968 4.170 -0.095 0.000 0.291 10 I C 0.642 176.633 176.117 -0.210 0.000 1.216 10 I CA 0.517 61.793 61.300 -0.039 0.000 1.424 10 I CB -0.412 37.521 38.000 -0.112 0.000 1.351 10 I HN 0.578 nan 8.210 nan 0.000 0.592 11 N N 5.703 124.177 118.700 -0.376 0.000 2.740 11 N HA -0.280 4.403 4.740 -0.095 0.000 0.248 11 N C -0.265 174.818 175.510 -0.712 0.000 1.062 11 N CA 1.551 54.197 53.050 -0.673 0.000 0.704 11 N CB -1.590 36.667 38.487 -0.382 0.000 0.968 11 N HN 0.703 nan 8.380 nan 0.000 0.547 12 Y N -4.677 115.389 120.300 -0.390 0.000 3.929 12 Y HA -0.275 4.236 4.550 -0.064 0.000 0.225 12 Y C 1.319 176.943 175.900 -0.459 0.000 1.200 12 Y CA 0.097 57.646 58.100 -0.918 0.000 1.791 12 Y CB -1.780 35.991 38.460 -1.149 0.000 1.561 12 Y HN 0.430 nan 8.280 nan 0.000 0.657 13 G N -0.079 108.671 108.800 -0.083 0.000 2.531 13 G HA2 0.660 4.563 3.960 -0.095 0.000 0.313 13 G HA3 0.660 4.563 3.960 -0.095 0.000 0.313 13 G C 0.606 175.568 174.900 0.105 0.000 1.238 13 G CA 0.251 45.363 45.100 0.019 0.000 0.994 13 G HN 1.083 nan 8.290 nan 0.000 0.493 14 G N -0.957 107.897 108.800 0.090 0.000 2.645 14 G HA2 0.309 4.212 3.960 -0.095 0.000 0.246 14 G HA3 0.309 4.212 3.960 -0.095 0.000 0.246 14 G C 0.627 175.635 174.900 0.180 0.000 1.322 14 G CA 0.222 45.383 45.100 0.101 0.000 0.898 14 G HN 2.062 nan 8.290 nan 0.000 0.573 15 A N -0.426 122.524 122.820 0.217 0.000 2.448 15 A HA 0.711 4.974 4.320 -0.095 0.000 0.239 15 A C 0.958 178.722 177.584 0.300 0.000 1.080 15 A CA 1.493 53.701 52.037 0.284 0.000 0.779 15 A CB 0.124 19.359 19.000 0.391 0.000 1.026 15 A HN 2.535 nan 8.150 nan 0.000 0.499 16 S N -0.832 114.977 115.700 0.181 0.000 2.541 16 S HA 0.702 5.115 4.470 -0.095 0.000 0.271 16 S C -1.144 173.460 174.600 0.007 0.000 1.133 16 S CA -0.642 57.536 58.200 -0.036 0.000 0.876 16 S CB 1.500 64.417 63.200 -0.471 0.000 1.105 16 S HN 1.128 nan 8.310 nan 0.000 0.470 17 V N 1.677 121.601 119.914 0.017 0.000 2.686 17 V HA 0.647 4.710 4.120 -0.095 0.000 0.306 17 V C -0.476 175.644 176.094 0.044 0.000 1.065 17 V CA -0.570 61.748 62.300 0.030 0.000 0.894 17 V CB 2.240 34.082 31.823 0.031 0.000 1.004 17 V HN 1.026 nan 8.190 nan 0.000 0.424 18 S N 5.168 120.871 115.700 0.005 0.000 2.509 18 S HA 0.841 5.254 4.470 -0.095 0.000 0.297 18 S C -0.669 173.961 174.600 0.050 0.000 1.118 18 S CA -0.559 57.645 58.200 0.005 0.000 1.074 18 S CB 1.250 64.435 63.200 -0.024 0.000 1.038 18 S HN 0.511 nan 8.310 nan 0.000 0.498 19 L N 2.126 123.403 121.223 0.090 0.000 2.409 19 L HA 0.487 4.770 4.340 -0.095 0.000 0.262 19 L C -0.392 176.608 176.870 0.216 0.000 0.992 19 L CA -0.985 53.908 54.840 0.088 0.000 0.817 19 L CB 1.893 43.909 42.059 -0.072 0.000 1.350 19 L HN 0.431 nan 8.230 nan 0.000 0.411 20 Q N 1.158 121.115 119.800 0.261 0.000 2.237 20 Q HA 0.420 4.703 4.340 -0.095 0.000 0.219 20 Q C -2.294 173.882 176.000 0.294 0.000 0.999 20 Q CA -1.808 54.175 55.803 0.301 0.000 0.959 20 Q CB 0.641 29.507 28.738 0.213 0.000 1.173 20 Q HN 0.257 nan 8.270 nan 0.000 0.527 21 P HA 0.197 nan 4.420 nan 0.000 0.265 21 P C -0.481 176.801 177.300 -0.031 0.000 1.187 21 P CA 0.570 63.616 63.100 -0.089 0.000 0.766 21 P CB 0.406 31.881 31.700 -0.375 0.000 0.820 22 G N 1.554 110.285 108.800 -0.115 0.000 2.337 22 G HA2 0.155 4.058 3.960 -0.095 0.000 0.298 22 G HA3 0.155 4.058 3.960 -0.095 0.000 0.298 22 G C -1.934 172.693 174.900 -0.454 0.000 1.335 22 G CA -0.749 44.129 45.100 -0.369 0.000 0.875 22 G HN 0.391 nan 8.290 nan 0.000 0.579 23 N N 0.389 118.729 118.700 -0.601 0.000 2.518 23 N HA 0.454 5.137 4.740 -0.095 0.000 0.254 23 N C -1.553 173.869 175.510 -0.147 0.000 0.979 23 N CA -0.229 52.579 53.050 -0.404 0.000 0.930 23 N CB 1.228 39.330 38.487 -0.642 0.000 1.152 23 N HN 0.411 nan 8.380 nan 0.000 0.505 24 Y N 0.297 120.783 120.300 0.310 0.000 2.335 24 Y HA 0.270 4.764 4.550 -0.094 0.000 0.339 24 Y C 1.568 177.554 175.900 0.143 0.000 0.987 24 Y CA -0.903 57.325 58.100 0.214 0.000 1.140 24 Y CB 0.938 39.458 38.460 0.099 0.000 1.173 24 Y HN 0.306 nan 8.280 nan 0.000 0.486 25 T N -0.646 113.973 114.554 0.108 0.000 2.788 25 T HA 0.145 4.438 4.350 -0.095 0.000 0.280 25 T C 1.080 175.744 174.700 -0.060 0.000 0.984 25 T CA -0.744 61.269 62.100 -0.146 0.000 0.972 25 T CB 0.808 69.575 68.868 -0.169 0.000 1.039 25 T HN 0.620 nan 8.240 nan 0.000 0.530 26 L N 1.228 122.385 121.223 -0.109 0.000 2.012 26 L HA -0.073 4.210 4.340 -0.095 0.000 0.210 26 L C 2.769 179.602 176.870 -0.062 0.000 1.073 26 L CA 2.666 57.461 54.840 -0.076 0.000 0.748 26 L CB -1.263 40.750 42.059 -0.077 0.000 0.891 26 L HN 0.953 nan 8.230 nan 0.000 0.431 27 S N -1.513 114.154 115.700 -0.055 0.000 2.402 27 S HA -0.229 4.184 4.470 -0.095 0.000 0.229 27 S C 1.826 176.410 174.600 -0.026 0.000 1.021 27 S CA 1.168 59.342 58.200 -0.044 0.000 0.974 27 S CB -0.634 62.543 63.200 -0.038 0.000 0.800 27 S HN 0.713 nan 8.310 nan 0.000 0.484 28 Q N 0.800 120.603 119.800 0.005 0.000 2.123 28 Q HA 0.164 4.447 4.340 -0.095 0.000 0.199 28 Q C 2.299 178.320 176.000 0.035 0.000 0.966 28 Q CA 1.178 57.017 55.803 0.059 0.000 0.845 28 Q CB -0.424 28.400 28.738 0.142 0.000 0.907 28 Q HN 0.511 nan 8.270 nan 0.000 0.439 29 L N 0.932 122.150 121.223 -0.009 0.000 2.046 29 L HA -0.205 4.078 4.340 -0.095 0.000 0.208 29 L C 1.935 178.709 176.870 -0.159 0.000 1.077 29 L CA 0.817 55.586 54.840 -0.118 0.000 0.747 29 L CB -0.473 41.496 42.059 -0.151 0.000 0.896 29 L HN 0.270 nan 8.230 nan 0.000 0.432 30 N N -0.571 118.051 118.700 -0.131 0.000 2.120 30 N HA -0.155 4.528 4.740 -0.095 0.000 0.188 30 N C 1.817 177.257 175.510 -0.117 0.000 1.024 30 N CA 1.800 54.763 53.050 -0.144 0.000 0.852 30 N CB -0.611 37.812 38.487 -0.107 0.000 1.003 30 N HN 0.242 nan 8.380 nan 0.000 0.424 31 T N 0.571 115.081 114.554 -0.073 0.000 2.833 31 T HA -0.035 4.258 4.350 -0.095 0.000 0.269 31 T C 1.607 176.271 174.700 -0.060 0.000 1.054 31 T CA 1.252 63.322 62.100 -0.050 0.000 1.135 31 T CB -0.229 68.628 68.868 -0.017 0.000 0.869 31 T HN 0.352 nan 8.240 nan 0.000 0.466 32 A N 0.485 123.258 122.820 -0.079 0.000 2.259 32 A HA 0.231 4.494 4.320 -0.095 0.000 0.208 32 A C 0.987 178.487 177.584 -0.140 0.000 1.201 32 A CA 0.329 52.310 52.037 -0.093 0.000 0.824 32 A CB -0.364 18.567 19.000 -0.115 0.000 0.838 32 A HN 0.550 nan 8.150 nan 0.000 0.485 33 K N -1.828 118.470 120.400 -0.170 0.000 3.423 33 K HA -0.132 4.131 4.320 -0.095 0.000 0.306 33 K C -0.654 175.697 176.600 -0.414 0.000 1.331 33 K CA 0.883 57.035 56.287 -0.225 0.000 0.905 33 K CB -1.845 30.563 32.500 -0.154 0.000 1.332 33 K HN 0.548 nan 8.250 nan 0.000 0.473 34 I N 1.940 122.230 120.570 -0.467 0.000 2.307 34 I HA 0.218 4.331 4.170 -0.095 0.000 0.289 34 I C -2.170 173.557 176.117 -0.650 0.000 1.021 34 I CA -2.329 58.506 61.300 -0.775 0.000 1.224 34 I CB 1.043 38.711 38.000 -0.554 0.000 1.376 34 I HN -0.189 nan 8.210 nan 0.000 0.470 35 P HA 0.083 nan 4.420 nan 0.000 0.274 35 P C -0.636 176.532 177.300 -0.220 0.000 1.246 35 P CA -0.487 62.344 63.100 -0.448 0.000 0.795 35 P CB 0.521 31.953 31.700 -0.447 0.000 1.006 36 N N 1.410 120.059 118.700 -0.084 0.000 2.503 36 N HA 0.020 4.703 4.740 -0.095 0.000 0.267 36 N C -0.470 175.097 175.510 0.094 0.000 1.214 36 N CA 0.415 53.466 53.050 0.002 0.000 0.959 36 N CB -0.541 37.944 38.487 -0.003 0.000 1.142 36 N HN 0.356 nan 8.380 nan 0.000 0.455 37 D N 1.267 121.739 120.400 0.118 0.000 2.802 37 D HA -0.243 4.341 4.640 -0.095 0.000 0.229 37 D C 0.026 176.461 176.300 0.225 0.000 1.203 37 D CA 0.588 54.671 54.000 0.137 0.000 0.712 37 D CB -1.034 39.824 40.800 0.097 0.000 0.973 37 D HN 0.762 nan 8.370 nan 0.000 0.407 38 W N 0.161 121.453 121.300 -0.014 0.000 3.377 38 W HA 0.197 4.795 4.660 -0.103 0.000 0.207 38 W C 0.330 176.853 176.519 0.006 0.000 1.070 38 W CA -0.395 56.949 57.345 -0.003 0.000 1.436 38 W CB 0.200 29.656 29.460 -0.007 0.000 0.721 38 W HN 0.023 nan 8.180 nan 0.000 0.816 39 M N 2.703 122.463 119.600 0.267 0.000 2.269 39 M HA 0.095 4.519 4.480 -0.095 0.000 0.350 39 M C 0.177 176.387 176.300 -0.151 0.000 1.429 39 M CA 1.169 56.464 55.300 -0.009 0.000 1.063 39 M CB 1.244 33.968 32.600 0.206 0.000 1.841 39 M HN 0.120 nan 8.290 nan 0.000 0.455 40 T N 2.052 116.471 114.554 -0.225 0.000 3.019 40 T HA 0.139 4.432 4.350 -0.095 0.000 0.247 40 T C 0.164 174.778 174.700 -0.143 0.000 0.992 40 T CA 0.510 62.502 62.100 -0.180 0.000 1.036 40 T CB 0.344 69.157 68.868 -0.092 0.000 1.063 40 T HN 0.820 nan 8.240 nan 0.000 0.476 41 S N 1.319 116.988 115.700 -0.051 0.000 2.588 41 S HA 0.847 5.261 4.470 -0.095 0.000 0.275 41 S C -1.332 173.385 174.600 0.195 0.000 1.130 41 S CA -1.002 57.201 58.200 0.005 0.000 0.855 41 S CB 2.133 65.287 63.200 -0.076 0.000 1.116 41 S HN 0.470 nan 8.310 nan 0.000 0.472 42 L N -1.636 119.703 121.223 0.192 0.000 2.622 42 L HA 0.740 5.023 4.340 -0.095 0.000 0.258 42 L C -1.767 175.164 176.870 0.102 0.000 0.996 42 L CA -1.147 53.782 54.840 0.148 0.000 0.858 42 L CB 1.899 43.875 42.059 -0.138 0.000 1.449 42 L HN 0.677 nan 8.230 nan 0.000 0.411 43 K N 1.560 121.941 120.400 -0.031 0.000 2.221 43 K HA 0.761 5.025 4.320 -0.095 0.000 0.258 43 K C -1.416 175.085 176.600 -0.164 0.000 0.944 43 K CA -0.860 55.350 56.287 -0.130 0.000 0.823 43 K CB 2.789 35.160 32.500 -0.215 0.000 1.113 43 K HN 0.456 nan 8.250 nan 0.000 0.431 44 V N 4.305 124.150 119.914 -0.115 0.000 2.483 44 V HA 0.270 4.333 4.120 -0.095 0.000 0.297 44 V C -2.386 173.602 176.094 -0.177 0.000 1.027 44 V CA -2.240 60.002 62.300 -0.096 0.000 0.855 44 V CB 1.681 33.538 31.823 0.057 0.000 0.995 44 V HN 0.650 nan 8.190 nan 0.000 0.424 45 P HA 0.149 nan 4.420 nan 0.000 0.268 45 P C -0.118 177.007 177.300 -0.292 0.000 1.205 45 P CA 0.132 62.897 63.100 -0.559 0.000 0.771 45 P CB 0.411 31.306 31.700 -1.343 0.000 0.858 46 S N 2.038 117.638 115.700 -0.167 0.000 2.546 46 S HA 0.295 4.709 4.470 -0.095 0.000 0.290 46 S C 1.577 176.223 174.600 0.077 0.000 1.290 46 S CA 1.081 59.266 58.200 -0.025 0.000 1.069 46 S CB -0.503 62.685 63.200 -0.020 0.000 0.846 46 S HN 0.914 nan 8.310 nan 0.000 0.495 47 G N 2.020 110.912 108.800 0.155 0.000 2.217 47 G HA2 -0.211 3.692 3.960 -0.095 0.000 0.246 47 G HA3 -0.211 3.692 3.960 -0.095 0.000 0.246 47 G C -0.213 174.925 174.900 0.395 0.000 0.990 47 G CA -0.289 44.957 45.100 0.242 0.000 0.627 47 G HN 0.558 nan 8.290 nan 0.000 0.522 48 W N 1.267 122.603 121.300 0.061 0.000 2.436 48 W HA 0.730 5.382 4.660 -0.013 0.000 0.347 48 W C 0.746 177.329 176.519 0.107 0.000 1.136 48 W CA 0.033 57.434 57.345 0.093 0.000 1.286 48 W CB 1.149 30.663 29.460 0.090 0.000 1.253 48 W HN 0.537 nan 8.180 nan 0.000 0.617 49 T N -1.257 113.521 114.554 0.372 0.000 2.893 49 T HA 0.754 5.048 4.350 -0.095 0.000 0.293 49 T C -1.629 173.303 174.700 0.387 0.000 1.027 49 T CA -0.791 61.482 62.100 0.287 0.000 0.988 49 T CB 1.426 70.372 68.868 0.130 0.000 1.043 49 T HN 0.149 nan 8.240 nan 0.000 0.461 50 V N 3.040 123.177 119.914 0.372 0.000 2.483 50 V HA 0.447 4.511 4.120 -0.095 0.000 0.297 50 V C -0.989 175.357 176.094 0.420 0.000 1.027 50 V CA -0.821 61.745 62.300 0.444 0.000 0.855 50 V CB 1.739 33.835 31.823 0.455 0.000 0.995 50 V HN 0.959 nan 8.190 nan 0.000 0.424 51 D N 3.809 124.457 120.400 0.413 0.000 2.427 51 D HA 0.346 4.929 4.640 -0.095 0.000 0.226 51 D C -0.320 176.158 176.300 0.297 0.000 1.076 51 D CA -0.048 54.098 54.000 0.244 0.000 0.849 51 D CB 2.118 43.032 40.800 0.190 0.000 1.052 51 D HN 0.240 nan 8.370 nan 0.000 0.515 52 V N 3.837 123.949 119.914 0.329 0.000 2.432 52 V HA 0.147 4.210 4.120 -0.095 0.000 0.271 52 V C -0.352 175.912 176.094 0.284 0.000 1.046 52 V CA -0.399 62.173 62.300 0.454 0.000 0.945 52 V CB -0.021 32.181 31.823 0.630 0.000 0.992 52 V HN 0.323 nan 8.190 nan 0.000 0.471 53 Y N 2.267 122.770 120.300 0.339 0.000 2.342 53 Y HA 0.251 4.743 4.550 -0.096 0.000 0.334 53 Y C 1.312 177.363 175.900 0.251 0.000 1.067 53 Y CA -0.606 57.623 58.100 0.215 0.000 1.128 53 Y CB 1.339 39.907 38.460 0.180 0.000 1.200 53 Y HN 0.719 nan 8.280 nan 0.000 0.464 54 E N 1.714 122.100 120.200 0.309 0.000 2.110 54 E HA -0.152 4.141 4.350 -0.095 0.000 0.193 54 E C -0.173 176.560 176.600 0.222 0.000 0.988 54 E CA 0.962 57.571 56.400 0.348 0.000 0.804 54 E CB 0.239 30.059 29.700 0.200 0.000 0.745 54 E HN 0.653 nan 8.360 nan 0.000 0.458 55 N N 0.476 119.274 118.700 0.163 0.000 2.592 55 N HA 0.097 4.780 4.740 -0.095 0.000 0.292 55 N C -0.827 174.687 175.510 0.007 0.000 1.260 55 N CA -0.563 52.533 53.050 0.077 0.000 0.910 55 N CB 0.737 39.251 38.487 0.044 0.000 1.257 55 N HN -0.004 nan 8.380 nan 0.000 0.569 56 D N 0.139 120.499 120.400 -0.067 0.000 2.371 56 D HA 0.138 4.721 4.640 -0.095 0.000 0.242 56 D C -0.018 176.085 176.300 -0.328 0.000 1.218 56 D CA 0.317 54.206 54.000 -0.184 0.000 0.945 56 D CB 0.219 40.931 40.800 -0.147 0.000 1.137 56 D HN 0.367 nan 8.370 nan 0.000 0.464 57 N N 1.672 120.009 118.700 -0.605 0.000 2.721 57 N HA -0.267 4.417 4.740 -0.095 0.000 0.249 57 N C -0.281 174.753 175.510 -0.792 0.000 1.072 57 N CA 0.882 53.441 53.050 -0.818 0.000 0.710 57 N CB -1.536 36.746 38.487 -0.343 0.000 0.993 57 N HN 0.560 nan 8.380 nan 0.000 0.547 58 F N -2.606 117.111 119.950 -0.388 0.000 3.039 58 F HA -0.275 4.194 4.527 -0.096 0.000 0.287 58 F C 1.145 176.613 175.800 -0.555 0.000 0.956 58 F CA 0.875 58.277 58.000 -0.997 0.000 0.971 58 F CB -2.522 35.899 39.000 -0.965 0.000 0.943 58 F HN 0.300 nan 8.300 nan 0.000 0.766 59 T N -2.233 112.281 114.554 -0.066 0.000 2.773 59 T HA 0.902 5.195 4.350 -0.095 0.000 0.278 59 T C 0.552 175.361 174.700 0.181 0.000 1.011 59 T CA -0.260 61.902 62.100 0.103 0.000 1.014 59 T CB 1.915 70.792 68.868 0.016 0.000 1.293 59 T HN 1.731 nan 8.240 nan 0.000 0.554 60 G N 0.312 109.170 108.800 0.096 0.000 2.693 60 G HA2 -0.059 3.844 3.960 -0.095 0.000 0.226 60 G HA3 -0.059 3.844 3.960 -0.095 0.000 0.226 60 G C -0.104 174.767 174.900 -0.048 0.000 1.354 60 G CA -0.365 44.757 45.100 0.037 0.000 0.873 60 G HN 1.172 nan 8.290 nan 0.000 0.562 61 T N 1.367 115.791 114.554 -0.216 0.000 2.932 61 T HA 0.427 4.720 4.350 -0.095 0.000 0.312 61 T C 0.603 174.821 174.700 -0.803 0.000 1.071 61 T CA 0.781 62.545 62.100 -0.561 0.000 1.128 61 T CB 0.915 69.288 68.868 -0.826 0.000 0.984 61 T HN 0.668 nan 8.240 nan 0.000 0.549 62 K N 2.776 122.674 120.400 -0.838 0.000 2.450 62 K HA 0.235 4.498 4.320 -0.095 0.000 0.257 62 K C -1.341 174.829 176.600 -0.717 0.000 0.953 62 K CA -0.661 55.151 56.287 -0.792 0.000 0.844 62 K CB 0.942 33.023 32.500 -0.699 0.000 1.103 62 K HN 0.581 nan 8.250 nan 0.000 0.429 63 W N 3.119 124.311 121.300 -0.180 0.000 2.478 63 W HA 0.275 4.877 4.660 -0.096 0.000 0.318 63 W C -0.366 175.953 176.519 -0.333 0.000 1.062 63 W CA -0.687 56.525 57.345 -0.223 0.000 1.210 63 W CB 1.988 31.404 29.460 -0.074 0.000 1.325 63 W HN 0.404 nan 8.180 nan 0.000 0.496 64 T N 3.732 118.102 114.554 -0.306 0.000 2.794 64 T HA 0.479 4.772 4.350 -0.095 0.000 0.280 64 T C -1.105 173.289 174.700 -0.509 0.000 0.987 64 T CA -0.210 61.731 62.100 -0.266 0.000 0.993 64 T CB 0.795 69.581 68.868 -0.137 0.000 0.939 64 T HN 0.066 nan 8.240 nan 0.000 0.449 65 Y N 0.894 121.276 120.300 0.137 0.000 2.409 65 Y HA 0.469 4.963 4.550 -0.094 0.000 0.343 65 Y C 1.295 177.267 175.900 0.120 0.000 0.973 65 Y CA -1.061 57.110 58.100 0.120 0.000 1.064 65 Y CB 1.987 40.523 38.460 0.126 0.000 1.207 65 Y HN 0.725 nan 8.280 nan 0.000 0.452 66 T N -2.786 111.900 114.554 0.219 0.000 3.111 66 T HA 0.374 4.667 4.350 -0.095 0.000 0.284 66 T C -0.124 174.658 174.700 0.136 0.000 0.983 66 T CA 0.048 62.249 62.100 0.168 0.000 0.900 66 T CB -0.251 68.684 68.868 0.112 0.000 1.132 66 T HN 0.545 nan 8.240 nan 0.000 0.531 67 S N -0.145 115.643 115.700 0.146 0.000 2.588 67 S HA 0.527 4.940 4.470 -0.095 0.000 0.269 67 S C -1.937 172.723 174.600 0.100 0.000 1.157 67 S CA -0.981 57.275 58.200 0.093 0.000 0.824 67 S CB 0.992 64.241 63.200 0.082 0.000 1.126 67 S HN 0.004 nan 8.310 nan 0.000 0.464 68 D N 2.014 122.448 120.400 0.057 0.000 2.531 68 D HA 0.290 4.873 4.640 -0.095 0.000 0.239 68 D C -0.403 175.999 176.300 0.171 0.000 1.144 68 D CA 1.025 55.073 54.000 0.080 0.000 0.869 68 D CB 0.383 41.201 40.800 0.030 0.000 1.160 68 D HN 0.538 nan 8.370 nan 0.000 0.484 69 T N 4.510 119.184 114.554 0.200 0.000 2.934 69 T HA 0.247 4.540 4.350 -0.095 0.000 0.328 69 T C -1.707 173.035 174.700 0.070 0.000 1.068 69 T CA -1.183 60.997 62.100 0.134 0.000 1.018 69 T CB 2.151 71.057 68.868 0.064 0.000 1.009 69 T HN 0.195 nan 8.240 nan 0.000 0.471 70 P HA -0.005 nan 4.420 nan 0.000 0.229 70 P C -0.025 177.215 177.300 -0.099 0.000 1.160 70 P CA 0.521 63.340 63.100 -0.469 0.000 0.777 70 P CB 0.630 32.035 31.700 -0.492 0.000 0.814 71 W N 0.987 122.167 121.300 -0.200 0.000 2.957 71 W HA 0.237 4.838 4.660 -0.098 0.000 0.327 71 W C 0.450 176.920 176.519 -0.082 0.000 1.039 71 W CA -0.701 56.553 57.345 -0.152 0.000 1.257 71 W CB 1.685 31.066 29.460 -0.133 0.000 1.238 71 W HN -0.368 nan 8.180 nan 0.000 0.406 72 V N 3.562 123.098 119.914 -0.629 0.000 2.759 72 V HA 0.360 4.423 4.120 -0.095 0.000 0.256 72 V C 0.764 176.403 176.094 -0.757 0.000 1.080 72 V CA 1.964 63.938 62.300 -0.545 0.000 1.101 72 V CB -0.983 30.529 31.823 -0.517 0.000 0.698 72 V HN 1.056 nan 8.190 nan 0.000 0.477 73 G N -0.318 107.525 108.800 -1.596 0.000 2.539 73 G HA2 -0.184 3.719 3.960 -0.095 0.000 0.686 73 G HA3 -0.184 3.719 3.960 -0.095 0.000 0.686 73 G C -0.126 174.294 174.900 -0.799 0.000 1.258 73 G CA 0.068 44.548 45.100 -1.033 0.000 0.846 73 G HN 0.229 nan 8.290 nan 0.000 0.647 74 N N -0.756 117.831 118.700 -0.189 0.000 2.309 74 N HA -0.105 4.579 4.740 -0.095 0.000 0.182 74 N C 1.332 176.765 175.510 -0.129 0.000 1.018 74 N CA 1.169 54.204 53.050 -0.025 0.000 0.876 74 N CB 0.051 38.621 38.487 0.138 0.000 0.972 74 N HN 0.514 nan 8.380 nan 0.000 0.434 75 D N 0.227 120.523 120.400 -0.172 0.000 2.120 75 D HA -0.008 4.575 4.640 -0.095 0.000 0.202 75 D C 1.532 177.590 176.300 -0.404 0.000 0.972 75 D CA 0.696 54.618 54.000 -0.129 0.000 0.837 75 D CB -0.132 40.681 40.800 0.023 0.000 0.989 75 D HN 0.215 nan 8.370 nan 0.000 0.469 76 A N 0.152 122.470 122.820 -0.836 0.000 2.218 76 A HA 0.016 4.280 4.320 -0.095 0.000 0.209 76 A C 0.961 178.051 177.584 -0.823 0.000 1.168 76 A CA -0.152 50.982 52.037 -1.505 0.000 0.804 76 A CB -0.414 17.529 19.000 -1.760 0.000 0.834 76 A HN 0.090 nan 8.150 nan 0.000 0.482 77 N N 1.488 119.831 118.700 -0.595 0.000 2.483 77 N HA 0.146 4.829 4.740 -0.095 0.000 0.264 77 N C -0.681 174.694 175.510 -0.224 0.000 1.197 77 N CA 0.407 53.199 53.050 -0.429 0.000 0.927 77 N CB 0.107 38.340 38.487 -0.423 0.000 1.065 77 N HN 0.189 nan 8.380 nan 0.000 0.461 78 D N 1.778 122.091 120.400 -0.145 0.000 2.723 78 D HA -0.191 4.393 4.640 -0.095 0.000 0.236 78 D C -0.087 176.214 176.300 0.001 0.000 1.138 78 D CA 0.853 54.836 54.000 -0.030 0.000 0.676 78 D CB -0.525 40.276 40.800 0.002 0.000 1.069 78 D HN 0.729 nan 8.370 nan 0.000 0.430 79 K N -0.972 119.416 120.400 -0.020 0.000 2.521 79 K HA 0.179 4.442 4.320 -0.095 0.000 0.213 79 K C 0.986 177.690 176.600 0.173 0.000 1.223 79 K CA -0.409 55.922 56.287 0.074 0.000 1.013 79 K CB 0.752 33.291 32.500 0.065 0.000 1.017 79 K HN 0.165 nan 8.250 nan 0.000 0.591 80 M N 1.582 121.270 119.600 0.147 0.000 2.303 80 M HA -0.049 4.374 4.480 -0.095 0.000 0.350 80 M C -0.049 176.335 176.300 0.140 0.000 1.518 80 M CA 1.071 56.488 55.300 0.194 0.000 1.070 80 M CB 0.659 33.346 32.600 0.144 0.000 1.910 80 M HN -0.037 nan 8.290 nan 0.000 0.458 81 T N 1.653 116.297 114.554 0.150 0.000 2.954 81 T HA 0.182 4.475 4.350 -0.095 0.000 0.252 81 T C -0.387 174.329 174.700 0.026 0.000 0.983 81 T CA 0.360 62.501 62.100 0.069 0.000 0.941 81 T CB 0.291 69.196 68.868 0.061 0.000 1.141 81 T HN 0.819 nan 8.240 nan 0.000 0.500 82 S N 0.163 115.922 115.700 0.098 0.000 2.570 82 S HA 0.798 5.211 4.470 -0.095 0.000 0.270 82 S C -1.576 173.241 174.600 0.362 0.000 1.149 82 S CA -0.762 57.481 58.200 0.072 0.000 0.837 82 S CB 2.315 65.336 63.200 -0.297 0.000 1.124 82 S HN 0.154 nan 8.310 nan 0.000 0.465 83 V N 0.694 120.913 119.914 0.508 0.000 3.048 83 V HA 0.679 4.742 4.120 -0.095 0.000 0.303 83 V C -2.043 174.417 176.094 0.609 0.000 1.214 83 V CA -0.637 62.035 62.300 0.621 0.000 0.984 83 V CB 2.192 34.256 31.823 0.401 0.000 1.054 83 V HN 1.048 nan 8.190 nan 0.000 0.430 84 K N 5.951 126.661 120.400 0.518 0.000 2.323 84 K HA 0.667 4.930 4.320 -0.095 0.000 0.259 84 K C -1.330 175.397 176.600 0.212 0.000 0.947 84 K CA -0.508 55.885 56.287 0.176 0.000 0.819 84 K CB 2.132 34.665 32.500 0.054 0.000 1.109 84 K HN 0.597 nan 8.250 nan 0.000 0.429 85 I N 3.619 124.215 120.570 0.042 0.000 2.406 85 I HA 0.342 4.455 4.170 -0.095 0.000 0.290 85 I C -1.047 174.955 176.117 -0.192 0.000 0.999 85 I CA -0.961 60.424 61.300 0.141 0.000 1.124 85 I CB 0.888 39.073 38.000 0.309 0.000 1.289 85 I HN 0.448 nan 8.210 nan 0.000 0.441 86 Y N 3.131 123.415 120.300 -0.028 0.000 2.485 86 Y HA 0.293 4.784 4.550 -0.098 0.000 0.345 86 Y C 1.060 176.675 175.900 -0.475 0.000 0.998 86 Y CA -0.860 57.122 58.100 -0.195 0.000 1.059 86 Y CB 1.927 40.329 38.460 -0.096 0.000 1.234 86 Y HN 0.406 nan 8.280 nan 0.000 0.461 87 S N 0.247 115.624 115.700 -0.538 0.000 2.631 87 S HA 0.039 4.453 4.470 -0.095 0.000 0.217 87 S C 0.520 174.916 174.600 -0.340 0.000 0.958 87 S CA 0.448 58.036 58.200 -1.021 0.000 0.920 87 S CB -0.410 62.345 63.200 -0.741 0.000 0.776 87 S HN 0.823 nan 8.310 nan 0.000 0.517 88 T N 0.000 114.496 114.554 -0.096 0.000 3.816 88 T HA 0.000 4.293 4.350 -0.095 0.000 0.228 88 T CA 0.000 62.104 62.100 0.006 0.000 1.349 88 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658