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 3n4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDFAFELKKA QDTGKIVMGA KKSIQYAKMG GAKLIIVARN AKPDIKEDIE DATA SEQUENCE YYAKLSGIPV YEFEGTSVEL GTLLGKPHTV SALAVVDPGE SRILALG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.147 176.094 0.088 0.000 1.182 1 V CA 0.000 62.334 62.300 0.056 0.000 1.235 1 V CB 0.000 31.850 31.823 0.044 0.000 1.184 2 D N 3.392 123.858 120.400 0.110 0.000 2.456 2 D HA 0.234 4.839 4.640 -0.058 0.000 0.219 2 D C 0.811 177.225 176.300 0.190 0.000 1.126 2 D CA -0.364 53.725 54.000 0.149 0.000 0.890 2 D CB 0.867 41.738 40.800 0.117 0.000 1.025 2 D HN 0.393 nan 8.370 nan 0.000 0.511 3 F N 4.371 124.359 119.950 0.064 0.000 2.037 3 F HA -0.376 4.121 4.527 -0.051 0.000 0.296 3 F C 2.108 177.944 175.800 0.060 0.000 1.132 3 F CA 2.625 60.652 58.000 0.046 0.000 1.211 3 F CB -0.517 38.548 39.000 0.109 0.000 0.951 3 F HN 0.452 nan 8.300 nan 0.000 0.503 4 A N -0.447 122.421 122.820 0.080 0.000 1.917 4 A HA -0.290 3.995 4.320 -0.058 0.000 0.219 4 A C 2.214 179.747 177.584 -0.085 0.000 1.182 4 A CA 1.971 53.978 52.037 -0.050 0.000 0.633 4 A CB -1.720 17.359 19.000 0.132 0.000 0.819 4 A HN 0.632 nan 8.150 nan 0.000 0.448 5 F N 0.493 120.385 119.950 -0.097 0.000 2.206 5 F HA -0.059 4.438 4.527 -0.050 0.000 0.298 5 F C 2.150 177.874 175.800 -0.127 0.000 1.090 5 F CA 1.768 59.715 58.000 -0.089 0.000 1.323 5 F CB 0.034 39.007 39.000 -0.045 0.000 1.028 5 F HN 0.194 nan 8.300 nan 0.000 0.492 6 E N 0.379 120.500 120.200 -0.133 0.000 2.112 6 E HA -0.132 4.183 4.350 -0.058 0.000 0.190 6 E C 2.191 178.582 176.600 -0.349 0.000 0.979 6 E CA 0.775 57.039 56.400 -0.228 0.000 0.814 6 E CB -0.767 28.887 29.700 -0.077 0.000 0.762 6 E HN 0.413 nan 8.360 nan 0.000 0.460 7 L N 1.822 122.774 121.223 -0.452 0.000 1.994 7 L HA -0.195 4.110 4.340 -0.058 0.000 0.208 7 L C 2.509 179.160 176.870 -0.365 0.000 1.071 7 L CA 3.006 57.555 54.840 -0.486 0.000 0.745 7 L CB -0.954 40.642 42.059 -0.773 0.000 0.892 7 L HN 0.048 nan 8.230 nan 0.000 0.431 8 K N 0.061 120.244 120.400 -0.361 0.000 2.063 8 K HA -0.265 4.020 4.320 -0.058 0.000 0.208 8 K C 2.332 178.731 176.600 -0.336 0.000 1.048 8 K CA 2.129 58.233 56.287 -0.305 0.000 0.928 8 K CB -0.997 31.341 32.500 -0.269 0.000 0.713 8 K HN 0.582 nan 8.250 nan 0.000 0.442 9 K N -0.351 119.766 120.400 -0.471 0.000 2.103 9 K HA 0.083 4.368 4.320 -0.058 0.000 0.204 9 K C 2.445 178.888 176.600 -0.263 0.000 1.052 9 K CA 1.069 57.102 56.287 -0.424 0.000 0.945 9 K CB -0.317 31.826 32.500 -0.595 0.000 0.722 9 K HN 0.300 nan 8.250 nan 0.000 0.443 10 A N 1.103 123.776 122.820 -0.246 0.000 1.933 10 A HA -0.241 4.044 4.320 -0.058 0.000 0.218 10 A C 2.100 179.592 177.584 -0.154 0.000 1.175 10 A CA 1.719 53.650 52.037 -0.178 0.000 0.628 10 A CB -0.654 18.241 19.000 -0.175 0.000 0.814 10 A HN 0.583 nan 8.150 nan 0.000 0.444 11 Q N -0.876 118.821 119.800 -0.171 0.000 2.170 11 Q HA -0.205 4.100 4.340 -0.058 0.000 0.203 11 Q C 0.916 176.846 176.000 -0.116 0.000 0.976 11 Q CA 1.762 57.483 55.803 -0.136 0.000 0.858 11 Q CB -0.034 28.616 28.738 -0.146 0.000 0.907 11 Q HN 0.610 nan 8.270 nan 0.000 0.433 12 D N -1.072 119.248 120.400 -0.133 0.000 2.262 12 D HA -0.050 4.555 4.640 -0.058 0.000 0.212 12 D C 1.692 177.939 176.300 -0.088 0.000 0.964 12 D CA 1.719 55.654 54.000 -0.107 0.000 0.875 12 D CB 0.187 40.914 40.800 -0.121 0.000 0.996 12 D HN 0.408 nan 8.370 nan 0.000 0.497 13 T N -2.759 111.737 114.554 -0.098 0.000 3.001 13 T HA 0.355 4.670 4.350 -0.058 0.000 0.251 13 T C 1.146 175.805 174.700 -0.068 0.000 1.040 13 T CA 0.270 62.325 62.100 -0.075 0.000 0.985 13 T CB 0.723 69.546 68.868 -0.074 0.000 1.011 13 T HN 0.031 nan 8.240 nan 0.000 0.509 14 G N 0.459 109.211 108.800 -0.081 0.000 3.099 14 G HA2 0.611 4.536 3.960 -0.058 0.000 0.151 14 G HA3 0.611 4.536 3.960 -0.058 0.000 0.151 14 G C -1.261 173.598 174.900 -0.069 0.000 1.265 14 G CA -0.905 44.150 45.100 -0.074 0.000 0.981 14 G HN 0.408 nan 8.290 nan 0.000 0.601 15 K N 0.086 120.440 120.400 -0.076 0.000 2.601 15 K HA 0.470 4.755 4.320 -0.058 0.000 0.249 15 K C -1.385 175.158 176.600 -0.096 0.000 0.966 15 K CA -0.573 55.671 56.287 -0.072 0.000 0.827 15 K CB 1.382 33.847 32.500 -0.059 0.000 1.178 15 K HN 0.550 nan 8.250 nan 0.000 0.437 16 I N 0.891 121.408 120.570 -0.088 0.000 2.569 16 I HA 0.597 4.732 4.170 -0.058 0.000 0.296 16 I C -1.156 174.922 176.117 -0.065 0.000 1.028 16 I CA -0.982 60.259 61.300 -0.098 0.000 1.082 16 I CB 2.128 40.070 38.000 -0.096 0.000 1.264 16 I HN 0.112 nan 8.210 nan 0.000 0.429 17 V N 6.197 126.071 119.914 -0.067 0.000 2.495 17 V HA 0.510 4.596 4.120 -0.058 0.000 0.298 17 V C 0.115 176.229 176.094 0.034 0.000 1.031 17 V CA -0.449 61.859 62.300 0.014 0.000 0.871 17 V CB 1.605 33.490 31.823 0.104 0.000 0.988 17 V HN 0.772 nan 8.190 nan 0.000 0.432 18 M N 2.989 122.619 119.600 0.050 0.000 2.537 18 M HA 0.799 5.244 4.480 -0.058 0.000 0.324 18 M C 0.402 176.744 176.300 0.069 0.000 1.187 18 M CA 0.061 55.392 55.300 0.051 0.000 0.993 18 M CB 2.083 34.712 32.600 0.049 0.000 1.666 18 M HN 0.989 nan 8.290 nan 0.000 0.461 19 G N 0.582 109.424 108.800 0.070 0.000 2.617 19 G HA2 0.090 4.015 3.960 -0.058 0.000 0.686 19 G HA3 0.090 4.015 3.960 -0.058 0.000 0.686 19 G C 0.035 174.980 174.900 0.075 0.000 1.214 19 G CA -0.377 44.764 45.100 0.069 0.000 0.796 19 G HN 0.970 nan 8.290 nan 0.000 0.654 20 A N 0.845 123.707 122.820 0.069 0.000 1.933 20 A HA 0.026 4.311 4.320 -0.058 0.000 0.218 20 A C 2.258 179.885 177.584 0.072 0.000 1.175 20 A CA 2.436 54.518 52.037 0.074 0.000 0.628 20 A CB -0.307 18.732 19.000 0.066 0.000 0.814 20 A HN 1.018 nan 8.150 nan 0.000 0.444 21 K N -0.120 120.313 120.400 0.055 0.000 2.097 21 K HA -0.125 4.160 4.320 -0.058 0.000 0.205 21 K C 1.869 178.488 176.600 0.031 0.000 1.050 21 K CA 1.616 57.925 56.287 0.038 0.000 0.938 21 K CB -0.152 32.361 32.500 0.021 0.000 0.718 21 K HN 0.441 nan 8.250 nan 0.000 0.442 22 K N -0.110 120.322 120.400 0.054 0.000 2.167 22 K HA 0.028 4.313 4.320 -0.058 0.000 0.203 22 K C 2.099 178.805 176.600 0.177 0.000 1.052 22 K CA 0.980 57.309 56.287 0.071 0.000 0.956 22 K CB 0.191 32.768 32.500 0.129 0.000 0.735 22 K HN 0.026 nan 8.250 nan 0.000 0.451 23 S N 1.369 117.174 115.700 0.175 0.000 2.383 23 S HA -0.064 4.372 4.470 -0.058 0.000 0.227 23 S C 1.895 176.595 174.600 0.166 0.000 1.026 23 S CA 0.921 59.240 58.200 0.199 0.000 0.981 23 S CB -0.153 63.129 63.200 0.136 0.000 0.818 23 S HN 0.201 nan 8.310 nan 0.000 0.472 24 I N 1.474 122.114 120.570 0.115 0.000 2.226 24 I HA -0.195 3.940 4.170 -0.058 0.000 0.245 24 I C 2.752 178.859 176.117 -0.017 0.000 1.100 24 I CA 0.997 62.355 61.300 0.098 0.000 1.374 24 I CB -0.284 37.779 38.000 0.106 0.000 1.057 24 I HN 0.249 nan 8.210 nan 0.000 0.413 25 Q N 0.099 119.862 119.800 -0.062 0.000 2.050 25 Q HA -0.215 4.091 4.340 -0.058 0.000 0.202 25 Q C 2.192 178.085 176.000 -0.179 0.000 0.980 25 Q CA 1.915 57.609 55.803 -0.182 0.000 0.840 25 Q CB -0.575 28.015 28.738 -0.247 0.000 0.898 25 Q HN 0.523 nan 8.270 nan 0.000 0.424 26 Y N 0.429 120.701 120.300 -0.046 0.000 2.274 26 Y HA -0.188 4.327 4.550 -0.058 0.000 0.290 26 Y C 2.331 178.212 175.900 -0.031 0.000 1.145 26 Y CA 1.129 59.210 58.100 -0.032 0.000 1.203 26 Y CB -0.547 37.908 38.460 -0.008 0.000 0.984 26 Y HN 0.148 nan 8.280 nan 0.000 0.533 27 A N -0.190 122.706 122.820 0.126 0.000 1.897 27 A HA -0.173 4.112 4.320 -0.058 0.000 0.215 27 A C 2.235 179.825 177.584 0.011 0.000 1.181 27 A CA 1.654 53.754 52.037 0.106 0.000 0.620 27 A CB -0.559 18.547 19.000 0.177 0.000 0.821 27 A HN 0.384 nan 8.150 nan 0.000 0.443 28 K N -1.251 119.018 120.400 -0.219 0.000 1.991 28 K HA -0.107 4.178 4.320 -0.058 0.000 0.212 28 K C 1.383 177.858 176.600 -0.208 0.000 1.049 28 K CA 1.862 57.850 56.287 -0.500 0.000 0.932 28 K CB -0.146 31.868 32.500 -0.809 0.000 0.717 28 K HN 0.357 nan 8.250 nan 0.000 0.441 29 M N 0.122 119.632 119.600 -0.150 0.000 2.371 29 M HA 0.237 4.682 4.480 -0.058 0.000 0.246 29 M C 0.621 176.906 176.300 -0.024 0.000 1.103 29 M CA 0.578 55.824 55.300 -0.091 0.000 1.010 29 M CB 0.158 32.687 32.600 -0.118 0.000 1.457 29 M HN 0.378 nan 8.290 nan 0.000 0.486 30 G N 0.330 109.144 108.800 0.024 0.000 2.760 30 G HA2 0.100 4.025 3.960 -0.058 0.000 0.246 30 G HA3 0.100 4.025 3.960 -0.058 0.000 0.246 30 G C 0.417 175.419 174.900 0.169 0.000 1.359 30 G CA -0.132 45.012 45.100 0.074 0.000 0.861 30 G HN 0.902 nan 8.290 nan 0.000 0.541 31 G N -2.321 106.576 108.800 0.162 0.000 2.192 31 G HA2 0.474 4.400 3.960 -0.058 0.000 0.193 31 G HA3 0.474 4.400 3.960 -0.058 0.000 0.193 31 G C 0.572 175.532 174.900 0.100 0.000 0.999 31 G CA 1.107 46.342 45.100 0.226 0.000 0.659 31 G HN 2.690 nan 8.290 nan 0.000 0.503 32 A N -0.371 122.457 122.820 0.014 0.000 2.454 32 A HA 0.817 5.103 4.320 -0.058 0.000 0.302 32 A C 0.805 178.351 177.584 -0.063 0.000 1.079 32 A CA -0.170 51.774 52.037 -0.155 0.000 0.731 32 A CB 1.178 20.008 19.000 -0.284 0.000 1.299 32 A HN 0.003 nan 8.150 nan 0.000 0.413 33 K N -0.288 120.067 120.400 -0.076 0.000 2.314 33 K HA 0.223 4.509 4.320 -0.058 0.000 0.198 33 K C -0.449 176.141 176.600 -0.018 0.000 1.045 33 K CA 0.684 56.949 56.287 -0.036 0.000 0.988 33 K CB -0.050 32.425 32.500 -0.041 0.000 0.783 33 K HN 0.577 nan 8.250 nan 0.000 0.484 34 L N 0.113 121.321 121.223 -0.026 0.000 2.591 34 L HA 0.424 4.730 4.340 -0.058 0.000 0.257 34 L C -1.879 175.005 176.870 0.022 0.000 0.935 34 L CA -0.438 54.410 54.840 0.014 0.000 0.873 34 L CB 1.737 43.806 42.059 0.017 0.000 1.397 34 L HN -0.090 nan 8.230 nan 0.000 0.414 35 I N 5.231 125.843 120.570 0.070 0.000 2.465 35 I HA 0.501 4.636 4.170 -0.058 0.000 0.291 35 I C -0.772 175.432 176.117 0.144 0.000 1.014 35 I CA -0.566 60.786 61.300 0.087 0.000 1.093 35 I CB 1.963 40.018 38.000 0.091 0.000 1.267 35 I HN 0.475 nan 8.210 nan 0.000 0.431 36 I N 6.636 127.299 120.570 0.155 0.000 2.378 36 I HA 0.423 4.558 4.170 -0.058 0.000 0.291 36 I C -0.416 175.800 176.117 0.166 0.000 0.992 36 I CA -0.885 60.552 61.300 0.229 0.000 1.154 36 I CB 1.975 40.150 38.000 0.291 0.000 1.315 36 I HN 0.299 nan 8.210 nan 0.000 0.448 37 V N 3.220 123.223 119.914 0.149 0.000 2.680 37 V HA 0.883 4.968 4.120 -0.058 0.000 0.309 37 V C 0.154 176.331 176.094 0.137 0.000 1.052 37 V CA -0.726 61.643 62.300 0.116 0.000 0.908 37 V CB 1.457 33.329 31.823 0.082 0.000 1.001 37 V HN 0.774 nan 8.190 nan 0.000 0.431 38 A N 3.440 126.353 122.820 0.156 0.000 2.366 38 A HA 0.714 4.999 4.320 -0.058 0.000 0.249 38 A C 1.578 179.220 177.584 0.097 0.000 1.084 38 A CA 0.402 52.567 52.037 0.214 0.000 0.794 38 A CB 0.420 19.546 19.000 0.209 0.000 1.034 38 A HN 1.867 nan 8.150 nan 0.000 0.491 39 R N 1.260 121.792 120.500 0.052 0.000 2.096 39 R HA -0.146 4.159 4.340 -0.058 0.000 0.235 39 R C 1.069 177.370 176.300 0.002 0.000 1.127 39 R CA 1.961 58.047 56.100 -0.023 0.000 0.968 39 R CB -1.186 29.062 30.300 -0.086 0.000 0.861 39 R HN 1.020 nan 8.270 nan 0.000 0.440 40 N N 0.226 118.943 118.700 0.028 0.000 2.295 40 N HA 0.308 5.013 4.740 -0.058 0.000 0.221 40 N C 0.036 175.568 175.510 0.038 0.000 1.129 40 N CA 0.369 53.434 53.050 0.027 0.000 0.836 40 N CB -0.034 38.469 38.487 0.027 0.000 1.040 40 N HN 0.556 nan 8.380 nan 0.000 0.494 41 A N 1.104 123.951 122.820 0.046 0.000 2.445 41 A HA 0.163 4.448 4.320 -0.058 0.000 0.242 41 A C 0.388 177.993 177.584 0.035 0.000 1.075 41 A CA -0.434 51.633 52.037 0.049 0.000 0.777 41 A CB 0.279 19.314 19.000 0.059 0.000 1.013 41 A HN 0.359 nan 8.150 nan 0.000 0.493 42 K N 2.546 122.967 120.400 0.035 0.000 2.569 42 K HA -0.022 4.264 4.320 -0.058 0.000 0.280 42 K C -1.753 174.861 176.600 0.023 0.000 0.984 42 K CA -0.431 55.872 56.287 0.026 0.000 1.064 42 K CB 0.143 32.660 32.500 0.027 0.000 0.866 42 K HN 0.425 nan 8.250 nan 0.000 0.492 43 P HA -0.199 nan 4.420 nan 0.000 0.215 43 P C 0.735 178.040 177.300 0.009 0.000 1.153 43 P CA 1.180 64.285 63.100 0.008 0.000 0.853 43 P CB 0.180 31.880 31.700 0.000 0.000 0.788 44 D N -0.703 119.703 120.400 0.010 0.000 2.126 44 D HA -0.189 4.416 4.640 -0.058 0.000 0.190 44 D C 1.824 178.141 176.300 0.028 0.000 1.001 44 D CA 1.249 55.256 54.000 0.012 0.000 0.841 44 D CB -0.541 40.269 40.800 0.016 0.000 0.949 44 D HN -0.063 nan 8.370 nan 0.000 0.446 45 I N 0.315 120.909 120.570 0.040 0.000 2.202 45 I HA -0.190 3.945 4.170 -0.058 0.000 0.242 45 I C 2.225 178.382 176.117 0.066 0.000 1.091 45 I CA 1.146 62.482 61.300 0.061 0.000 1.368 45 I CB -0.829 37.207 38.000 0.061 0.000 1.058 45 I HN 0.106 nan 8.210 nan 0.000 0.410 46 K N 0.730 121.160 120.400 0.049 0.000 2.057 46 K HA -0.223 4.062 4.320 -0.058 0.000 0.207 46 K C 2.047 178.675 176.600 0.046 0.000 1.049 46 K CA 1.498 57.813 56.287 0.047 0.000 0.931 46 K CB -0.220 32.297 32.500 0.027 0.000 0.714 46 K HN 0.288 nan 8.250 nan 0.000 0.440 47 E N 1.097 121.313 120.200 0.028 0.000 2.023 47 E HA -0.241 4.074 4.350 -0.058 0.000 0.196 47 E C 1.532 178.146 176.600 0.024 0.000 1.003 47 E CA 1.832 58.239 56.400 0.012 0.000 0.809 47 E CB 0.068 29.756 29.700 -0.020 0.000 0.755 47 E HN 0.187 nan 8.360 nan 0.000 0.449 48 D N 0.249 120.666 120.400 0.029 0.000 2.104 48 D HA -0.171 4.434 4.640 -0.058 0.000 0.194 48 D C 2.040 178.434 176.300 0.158 0.000 0.994 48 D CA 1.051 55.074 54.000 0.038 0.000 0.830 48 D CB -0.278 40.605 40.800 0.138 0.000 0.959 48 D HN 0.287 nan 8.370 nan 0.000 0.452 49 I N 1.052 121.735 120.570 0.189 0.000 2.208 49 I HA -0.250 3.885 4.170 -0.058 0.000 0.245 49 I C 2.227 178.442 176.117 0.163 0.000 1.097 49 I CA 1.228 62.654 61.300 0.209 0.000 1.363 49 I CB -0.189 37.901 38.000 0.151 0.000 1.051 49 I HN 0.051 nan 8.210 nan 0.000 0.413 50 E N -0.177 120.091 120.200 0.114 0.000 2.072 50 E HA -0.251 4.064 4.350 -0.058 0.000 0.190 50 E C 2.080 178.733 176.600 0.087 0.000 0.982 50 E CA 1.226 57.678 56.400 0.088 0.000 0.803 50 E CB -0.247 29.491 29.700 0.064 0.000 0.755 50 E HN 0.508 nan 8.360 nan 0.000 0.453 51 Y N 0.661 120.925 120.300 -0.059 0.000 2.145 51 Y HA -0.303 4.212 4.550 -0.059 0.000 0.286 51 Y C 1.870 177.727 175.900 -0.072 0.000 1.145 51 Y CA 1.558 59.584 58.100 -0.122 0.000 1.148 51 Y CB -0.398 37.901 38.460 -0.269 0.000 0.981 51 Y HN -0.007 nan 8.280 nan 0.000 0.507 52 Y N -0.028 120.221 120.300 -0.084 0.000 2.163 52 Y HA -0.114 4.401 4.550 -0.059 0.000 0.288 52 Y C 2.773 178.595 175.900 -0.129 0.000 1.136 52 Y CA 1.099 59.096 58.100 -0.171 0.000 1.147 52 Y CB -1.363 37.101 38.460 0.007 0.000 0.987 52 Y HN 0.238 nan 8.280 nan 0.000 0.509 53 A N 0.435 123.328 122.820 0.121 0.000 1.940 53 A HA -0.239 4.046 4.320 -0.058 0.000 0.219 53 A C 2.401 179.996 177.584 0.019 0.000 1.176 53 A CA 2.738 54.819 52.037 0.073 0.000 0.631 53 A CB -1.112 17.939 19.000 0.085 0.000 0.814 53 A HN 0.412 nan 8.150 nan 0.000 0.446 54 K N -0.716 119.673 120.400 -0.018 0.000 2.057 54 K HA 0.036 4.321 4.320 -0.058 0.000 0.207 54 K C 1.811 178.376 176.600 -0.058 0.000 1.049 54 K CA 1.679 57.947 56.287 -0.033 0.000 0.931 54 K CB -0.963 31.515 32.500 -0.037 0.000 0.714 54 K HN 0.307 nan 8.250 nan 0.000 0.440 55 L N 1.377 122.527 121.223 -0.121 0.000 2.141 55 L HA 0.034 4.340 4.340 -0.058 0.000 0.209 55 L C 2.494 179.339 176.870 -0.043 0.000 1.094 55 L CA 1.777 56.551 54.840 -0.109 0.000 0.763 55 L CB -0.903 41.039 42.059 -0.195 0.000 0.908 55 L HN 0.349 nan 8.230 nan 0.000 0.437 56 S N -0.631 115.058 115.700 -0.018 0.000 2.489 56 S HA 0.110 4.545 4.470 -0.058 0.000 0.228 56 S C 1.459 176.064 174.600 0.009 0.000 0.995 56 S CA 0.707 58.910 58.200 0.005 0.000 0.934 56 S CB -0.124 63.092 63.200 0.027 0.000 0.771 56 S HN 0.633 nan 8.310 nan 0.000 0.522 57 G N 1.413 110.216 108.800 0.005 0.000 2.176 57 G HA2 -0.253 3.672 3.960 -0.058 0.000 0.252 57 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.252 57 G C -0.041 174.872 174.900 0.021 0.000 1.024 57 G CA 0.007 45.114 45.100 0.011 0.000 0.755 57 G HN 0.504 nan 8.290 nan 0.000 0.507 58 I N 1.296 121.884 120.570 0.030 0.000 2.321 58 I HA 0.300 4.436 4.170 -0.058 0.000 0.291 58 I C -1.900 174.245 176.117 0.047 0.000 0.998 58 I CA -2.516 58.807 61.300 0.038 0.000 1.227 58 I CB 1.647 39.676 38.000 0.049 0.000 1.368 58 I HN -0.137 nan 8.210 nan 0.000 0.466 59 P HA 0.096 nan 4.420 nan 0.000 0.268 59 P C -0.801 176.552 177.300 0.088 0.000 1.204 59 P CA -0.082 63.057 63.100 0.065 0.000 0.768 59 P CB 0.659 32.396 31.700 0.062 0.000 0.842 60 V N 4.486 124.460 119.914 0.100 0.000 2.459 60 V HA 0.335 4.420 4.120 -0.058 0.000 0.295 60 V C -0.708 175.488 176.094 0.170 0.000 1.029 60 V CA -0.570 61.803 62.300 0.122 0.000 0.874 60 V CB 1.268 33.143 31.823 0.088 0.000 0.985 60 V HN 0.424 nan 8.190 nan 0.000 0.438 61 Y N 3.160 123.498 120.300 0.064 0.000 2.341 61 Y HA 0.472 4.985 4.550 -0.061 0.000 0.338 61 Y C 0.071 176.009 175.900 0.064 0.000 0.965 61 Y CA -0.665 57.471 58.100 0.061 0.000 1.108 61 Y CB 1.535 40.047 38.460 0.086 0.000 1.180 61 Y HN 0.724 nan 8.280 nan 0.000 0.458 62 E N 7.323 127.165 120.200 -0.596 0.000 2.044 62 E HA 0.110 4.425 4.350 -0.058 0.000 0.282 62 E C -1.235 174.950 176.600 -0.692 0.000 1.031 62 E CA -0.707 55.427 56.400 -0.443 0.000 0.824 62 E CB 0.320 29.857 29.700 -0.271 0.000 1.076 62 E HN 0.629 nan 8.360 nan 0.000 0.395 63 F N 4.281 123.949 119.950 -0.470 0.000 2.578 63 F HA 0.079 4.579 4.527 -0.044 0.000 0.381 63 F C 1.200 176.850 175.800 -0.250 0.000 1.069 63 F CA 0.846 58.643 58.000 -0.338 0.000 1.231 63 F CB 0.771 39.713 39.000 -0.097 0.000 1.086 63 F HN 0.651 nan 8.300 nan 0.000 0.564 64 E N 4.695 124.400 120.200 -0.825 0.000 2.265 64 E HA 0.091 4.406 4.350 -0.058 0.000 0.196 64 E C 1.209 177.404 176.600 -0.675 0.000 0.996 64 E CA 0.881 56.909 56.400 -0.619 0.000 0.832 64 E CB -1.020 28.409 29.700 -0.451 0.000 0.756 64 E HN 0.890 nan 8.360 nan 0.000 0.491 65 G N -0.072 107.944 108.800 -1.306 0.000 2.543 65 G HA2 0.426 4.351 3.960 -0.058 0.000 0.290 65 G HA3 0.426 4.351 3.960 -0.058 0.000 0.290 65 G C 0.714 175.583 174.900 -0.053 0.000 1.310 65 G CA 0.333 45.066 45.100 -0.613 0.000 1.025 65 G HN 0.535 nan 8.290 nan 0.000 0.502 66 T N -2.947 111.680 114.554 0.121 0.000 2.814 66 T HA 0.336 4.651 4.350 -0.058 0.000 0.284 66 T C 1.573 176.416 174.700 0.239 0.000 0.998 66 T CA 0.312 62.501 62.100 0.148 0.000 0.935 66 T CB 1.032 69.954 68.868 0.089 0.000 1.167 66 T HN 0.240 nan 8.240 nan 0.000 0.545 67 S N -0.279 115.513 115.700 0.153 0.000 2.368 67 S HA -0.070 4.365 4.470 -0.058 0.000 0.224 67 S C 2.260 176.925 174.600 0.109 0.000 1.029 67 S CA 0.826 59.103 58.200 0.129 0.000 0.988 67 S CB -0.684 62.574 63.200 0.096 0.000 0.838 67 S HN 0.523 nan 8.310 nan 0.000 0.462 68 V N 2.275 122.249 119.914 0.099 0.000 2.324 68 V HA -0.260 3.825 4.120 -0.058 0.000 0.250 68 V C 2.320 178.465 176.094 0.085 0.000 1.060 68 V CA 1.944 64.292 62.300 0.079 0.000 1.042 68 V CB -0.694 31.171 31.823 0.070 0.000 0.650 68 V HN 0.538 nan 8.190 nan 0.000 0.450 69 E N -0.568 119.720 120.200 0.147 0.000 2.112 69 E HA -0.171 4.144 4.350 -0.058 0.000 0.190 69 E C 2.084 178.772 176.600 0.146 0.000 0.979 69 E CA 0.907 57.425 56.400 0.195 0.000 0.814 69 E CB -0.216 29.661 29.700 0.295 0.000 0.762 69 E HN 0.407 nan 8.360 nan 0.000 0.460 70 L N 1.147 122.420 121.223 0.082 0.000 2.046 70 L HA -0.067 4.238 4.340 -0.058 0.000 0.208 70 L C 2.140 178.934 176.870 -0.126 0.000 1.077 70 L CA 2.199 56.895 54.840 -0.239 0.000 0.747 70 L CB -0.999 40.909 42.059 -0.251 0.000 0.896 70 L HN 0.114 nan 8.230 nan 0.000 0.432 71 G N -1.539 107.228 108.800 -0.054 0.000 2.459 71 G HA2 -0.344 3.581 3.960 -0.058 0.000 0.217 71 G HA3 -0.344 3.581 3.960 -0.058 0.000 0.217 71 G C 1.516 176.349 174.900 -0.113 0.000 1.183 71 G CA 1.627 46.672 45.100 -0.092 0.000 0.776 71 G HN 0.525 nan 8.290 nan 0.000 0.552 72 T N -0.367 114.151 114.554 -0.060 0.000 2.759 72 T HA -0.075 4.240 4.350 -0.058 0.000 0.269 72 T C 2.301 176.974 174.700 -0.044 0.000 1.042 72 T CA 1.288 63.360 62.100 -0.047 0.000 1.140 72 T CB -0.302 68.566 68.868 -0.000 0.000 0.864 72 T HN 0.010 nan 8.240 nan 0.000 0.455 73 L N 0.480 121.680 121.223 -0.038 0.000 2.187 73 L HA 0.245 4.551 4.340 -0.058 0.000 0.213 73 L C 2.022 178.830 176.870 -0.104 0.000 1.100 73 L CA 1.346 56.155 54.840 -0.052 0.000 0.765 73 L CB -0.614 41.404 42.059 -0.068 0.000 0.904 73 L HN 0.379 nan 8.230 nan 0.000 0.437 74 L N -1.004 120.147 121.223 -0.120 0.000 2.653 74 L HA 0.269 4.574 4.340 -0.058 0.000 0.232 74 L C 1.229 178.030 176.870 -0.114 0.000 1.169 74 L CA 0.368 55.132 54.840 -0.128 0.000 0.951 74 L CB -0.669 41.316 42.059 -0.125 0.000 1.181 74 L HN 0.406 nan 8.230 nan 0.000 0.460 75 G N 0.764 109.504 108.800 -0.100 0.000 2.221 75 G HA2 -0.285 3.641 3.960 -0.058 0.000 0.265 75 G HA3 -0.285 3.641 3.960 -0.058 0.000 0.265 75 G C 0.082 174.913 174.900 -0.115 0.000 1.041 75 G CA 0.169 45.217 45.100 -0.087 0.000 0.807 75 G HN 0.430 nan 8.290 nan 0.000 0.502 76 K N -0.683 119.610 120.400 -0.177 0.000 2.378 76 K HA 0.441 4.726 4.320 -0.058 0.000 0.252 76 K C -2.080 174.332 176.600 -0.313 0.000 0.931 76 K CA -2.154 53.940 56.287 -0.322 0.000 0.794 76 K CB 2.775 34.933 32.500 -0.570 0.000 1.181 76 K HN -0.143 nan 8.250 nan 0.000 0.425 77 P HA -0.083 nan 4.420 nan 0.000 0.237 77 P C -0.689 176.590 177.300 -0.036 0.000 1.178 77 P CA 0.929 63.981 63.100 -0.080 0.000 0.766 77 P CB 0.025 31.736 31.700 0.019 0.000 0.876 78 H N -3.138 115.939 119.070 0.011 0.000 2.810 78 H HA 0.604 5.145 4.556 -0.025 0.000 0.316 78 H C 0.278 175.617 175.328 0.018 0.000 1.426 78 H CA -1.024 55.033 56.048 0.015 0.000 1.413 78 H CB -0.345 29.424 29.762 0.012 0.000 1.874 78 H HN -0.281 nan 8.280 nan 0.000 0.737 79 T N -0.833 113.845 114.554 0.206 0.000 2.904 79 T HA 0.510 4.825 4.350 -0.058 0.000 0.290 79 T C -0.385 174.413 174.700 0.163 0.000 1.018 79 T CA -0.748 61.430 62.100 0.130 0.000 1.075 79 T CB 0.683 69.613 68.868 0.104 0.000 0.986 79 T HN 0.420 nan 8.240 nan 0.000 0.523 80 V N 3.380 123.351 119.914 0.095 0.000 2.447 80 V HA 0.320 4.405 4.120 -0.058 0.000 0.292 80 V C 1.075 177.212 176.094 0.071 0.000 1.021 80 V CA -0.335 62.015 62.300 0.083 0.000 0.850 80 V CB 1.479 33.326 31.823 0.040 0.000 1.005 80 V HN 1.166 nan 8.190 nan 0.000 0.426 81 S N 2.992 118.738 115.700 0.077 0.000 2.470 81 S HA 0.505 4.940 4.470 -0.058 0.000 0.225 81 S C 0.660 175.310 174.600 0.084 0.000 1.006 81 S CA 0.485 58.733 58.200 0.081 0.000 0.934 81 S CB 0.455 63.699 63.200 0.073 0.000 0.778 81 S HN 1.407 nan 8.310 nan 0.000 0.517 82 A N 0.426 123.292 122.820 0.077 0.000 2.605 82 A HA 0.660 4.945 4.320 -0.058 0.000 0.294 82 A C -1.528 176.098 177.584 0.070 0.000 1.062 82 A CA -1.016 51.070 52.037 0.082 0.000 0.682 82 A CB 0.893 19.947 19.000 0.090 0.000 1.278 82 A HN 0.872 nan 8.150 nan 0.000 0.410 83 L N -1.470 119.793 121.223 0.065 0.000 2.415 83 L HA 1.059 5.364 4.340 -0.058 0.000 0.256 83 L C -0.288 176.598 176.870 0.026 0.000 1.010 83 L CA -0.709 54.156 54.840 0.040 0.000 0.826 83 L CB 1.773 43.837 42.059 0.009 0.000 1.405 83 L HN 1.505 nan 8.230 nan 0.000 0.410 84 A N 1.210 124.017 122.820 -0.023 0.000 2.318 84 A HA 0.792 5.077 4.320 -0.058 0.000 0.324 84 A C -0.715 176.769 177.584 -0.165 0.000 1.170 84 A CA -0.691 51.282 52.037 -0.107 0.000 0.810 84 A CB 1.520 20.381 19.000 -0.232 0.000 1.198 84 A HN 0.675 nan 8.150 nan 0.000 0.484 85 V N 4.500 124.332 119.914 -0.137 0.000 2.339 85 V HA 0.094 4.180 4.120 -0.058 0.000 0.261 85 V C 1.050 177.035 176.094 -0.182 0.000 1.058 85 V CA -0.004 62.214 62.300 -0.137 0.000 0.897 85 V CB 0.620 32.389 31.823 -0.090 0.000 1.052 85 V HN 0.765 nan 8.190 nan 0.000 0.480 86 V N 2.782 122.560 119.914 -0.227 0.000 2.446 86 V HA 0.053 4.138 4.120 -0.058 0.000 0.244 86 V C 0.673 176.690 176.094 -0.127 0.000 1.039 86 V CA 1.363 63.522 62.300 -0.236 0.000 1.045 86 V CB 0.024 31.684 31.823 -0.271 0.000 0.681 86 V HN 0.935 nan 8.190 nan 0.000 0.459 87 D N -1.466 118.871 120.400 -0.105 0.000 2.788 87 D HA 0.316 4.921 4.640 -0.058 0.000 0.247 87 D C -2.325 173.928 176.300 -0.078 0.000 1.236 87 D CA -2.057 51.898 54.000 -0.075 0.000 0.898 87 D CB 2.363 43.128 40.800 -0.059 0.000 1.401 87 D HN -0.070 nan 8.370 nan 0.000 0.549 88 P HA 0.123 nan 4.420 nan 0.000 0.223 88 P C 0.825 178.079 177.300 -0.076 0.000 1.151 88 P CA 1.046 64.103 63.100 -0.073 0.000 0.787 88 P CB 0.095 31.762 31.700 -0.056 0.000 0.788 89 G N -0.033 108.729 108.800 -0.064 0.000 2.582 89 G HA2 -0.365 3.560 3.960 -0.058 0.000 0.288 89 G HA3 -0.365 3.560 3.960 -0.058 0.000 0.288 89 G C 0.951 175.820 174.900 -0.053 0.000 1.247 89 G CA 0.553 45.617 45.100 -0.060 0.000 0.972 89 G HN 0.414 nan 8.290 nan 0.000 0.557 90 E N -0.003 120.163 120.200 -0.056 0.000 2.359 90 E HA 0.529 4.845 4.350 -0.058 0.000 0.187 90 E C 1.221 177.798 176.600 -0.038 0.000 1.081 90 E CA 1.424 57.801 56.400 -0.038 0.000 0.929 90 E CB -0.458 29.223 29.700 -0.031 0.000 1.086 90 E HN 1.815 nan 8.360 nan 0.000 0.462 91 S N -1.142 114.523 115.700 -0.058 0.000 2.747 91 S HA 0.641 5.076 4.470 -0.058 0.000 0.300 91 S C 0.517 175.098 174.600 -0.031 0.000 1.121 91 S CA -0.777 57.387 58.200 -0.060 0.000 0.995 91 S CB 1.499 64.622 63.200 -0.128 0.000 1.113 91 S HN 0.285 nan 8.310 nan 0.000 0.547 92 R N 0.019 120.512 120.500 -0.012 0.000 2.586 92 R HA 0.408 4.714 4.340 -0.058 0.000 0.336 92 R C 1.090 177.378 176.300 -0.019 0.000 1.060 92 R CA -0.114 55.985 56.100 -0.002 0.000 1.079 92 R CB -0.302 30.014 30.300 0.026 0.000 1.317 92 R HN 0.666 nan 8.270 nan 0.000 0.568 93 I N 1.107 121.647 120.570 -0.050 0.000 2.700 93 I HA -0.216 3.919 4.170 -0.058 0.000 0.261 93 I C 1.447 177.533 176.117 -0.051 0.000 1.219 93 I CA 1.211 62.470 61.300 -0.069 0.000 1.463 93 I CB 0.218 38.147 38.000 -0.119 0.000 1.092 93 I HN 0.316 nan 8.210 nan 0.000 0.452 94 L N 0.237 121.438 121.223 -0.037 0.000 2.456 94 L HA -0.111 4.194 4.340 -0.058 0.000 0.224 94 L C 2.639 179.501 176.870 -0.014 0.000 1.148 94 L CA 0.663 55.490 54.840 -0.023 0.000 0.825 94 L CB -0.688 41.360 42.059 -0.019 0.000 0.937 94 L HN 0.279 nan 8.230 nan 0.000 0.450 95 A N 0.368 123.178 122.820 -0.016 0.000 1.933 95 A HA -0.065 4.220 4.320 -0.058 0.000 0.218 95 A C 1.350 178.927 177.584 -0.013 0.000 1.175 95 A CA 0.396 52.428 52.037 -0.007 0.000 0.628 95 A CB -0.479 18.520 19.000 -0.001 0.000 0.814 95 A HN 0.262 nan 8.150 nan 0.000 0.444 96 L N -1.126 120.064 121.223 -0.054 0.000 2.586 96 L HA 0.207 4.512 4.340 -0.058 0.000 0.307 96 L C 0.889 177.768 176.870 0.015 0.000 1.274 96 L CA 0.733 55.507 54.840 -0.111 0.000 0.857 96 L CB -0.309 41.549 42.059 -0.336 0.000 1.099 96 L HN 0.510 nan 8.230 nan 0.000 0.525 97 G N 0.000 108.876 108.800 0.127 0.000 5.446 97 G HA2 0.000 3.925 3.960 -0.058 0.000 0.244 97 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 97 G CA 0.000 nan 45.100 nan 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925