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 3fnj_1_C DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPVETL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.052 53.050 0.004 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 D N 1.780 122.185 120.400 0.009 0.000 2.120 3 D HA 0.037 4.677 4.640 -0.000 0.000 0.202 3 D C 1.666 177.975 176.300 0.015 0.000 0.972 3 D CA 0.930 54.938 54.000 0.013 0.000 0.837 3 D CB 0.026 40.834 40.800 0.013 0.000 0.989 3 D HN 0.259 nan 8.370 nan 0.000 0.469 4 K N 0.845 121.253 120.400 0.014 0.000 2.152 4 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 4 K C 1.936 178.546 176.600 0.016 0.000 1.048 4 K CA 0.801 57.097 56.287 0.016 0.000 0.933 4 K CB -0.002 32.506 32.500 0.013 0.000 0.721 4 K HN 0.174 nan 8.250 nan 0.000 0.447 5 K N 0.471 120.877 120.400 0.009 0.000 2.025 5 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 5 K C 2.134 178.741 176.600 0.012 0.000 1.049 5 K CA 0.876 57.166 56.287 0.004 0.000 0.933 5 K CB -0.029 32.469 32.500 -0.003 0.000 0.714 5 K HN 0.020 nan 8.250 nan 0.000 0.438 6 I N 1.503 122.083 120.570 0.016 0.000 2.252 6 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 6 I C 2.366 178.506 176.117 0.037 0.000 1.102 6 I CA 1.483 62.798 61.300 0.024 0.000 1.385 6 I CB -0.984 37.029 38.000 0.021 0.000 1.064 6 I HN 0.313 nan 8.210 nan 0.000 0.414 7 E N 0.872 121.094 120.200 0.036 0.000 2.077 7 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 7 E C 2.265 178.903 176.600 0.064 0.000 0.989 7 E CA 1.132 57.560 56.400 0.046 0.000 0.800 7 E CB 0.000 29.723 29.700 0.039 0.000 0.746 7 E HN 0.302 nan 8.360 nan 0.000 0.452 8 L N 0.622 121.879 121.223 0.057 0.000 2.044 8 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 8 L C 2.069 179.005 176.870 0.109 0.000 1.075 8 L CA 1.471 56.358 54.840 0.078 0.000 0.747 8 L CB -0.382 41.702 42.059 0.042 0.000 0.903 8 L HN 0.182 nan 8.230 nan 0.000 0.435 9 L N -0.798 120.466 121.223 0.067 0.000 2.131 9 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 9 L C 2.289 179.241 176.870 0.136 0.000 1.092 9 L CA 1.581 56.470 54.840 0.082 0.000 0.759 9 L CB -0.958 41.121 42.059 0.033 0.000 0.903 9 L HN 0.307 nan 8.230 nan 0.000 0.435 10 T N -1.448 113.172 114.554 0.110 0.000 2.812 10 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 10 T C 1.914 176.697 174.700 0.137 0.000 1.042 10 T CA 1.799 63.965 62.100 0.109 0.000 1.140 10 T CB -0.140 68.775 68.868 0.079 0.000 0.870 10 T HN 0.346 nan 8.240 nan 0.000 0.445 11 T N 0.920 115.559 114.554 0.142 0.000 2.770 11 T HA -0.050 4.299 4.350 -0.000 0.000 0.263 11 T C 1.616 176.427 174.700 0.185 0.000 1.039 11 T CA 0.981 63.165 62.100 0.139 0.000 1.142 11 T CB -0.562 68.378 68.868 0.119 0.000 0.868 11 T HN 0.394 nan 8.240 nan 0.000 0.435 12 Y N 1.937 122.300 120.300 0.105 0.000 2.081 12 Y HA -0.148 4.402 4.550 -0.000 0.000 0.280 12 Y C 2.049 178.087 175.900 0.230 0.000 1.163 12 Y CA 1.358 59.547 58.100 0.148 0.000 1.135 12 Y CB -0.506 38.026 38.460 0.120 0.000 0.970 12 Y HN 0.091 nan 8.280 nan 0.000 0.498 13 L N -0.849 120.611 121.223 0.396 0.000 2.265 13 L HA -0.210 4.129 4.340 -0.000 0.000 0.215 13 L C 2.300 179.333 176.870 0.271 0.000 1.117 13 L CA 1.165 56.197 54.840 0.321 0.000 0.782 13 L CB -0.539 41.645 42.059 0.208 0.000 0.914 13 L HN 0.146 nan 8.230 nan 0.000 0.441 14 S N -0.055 115.770 115.700 0.209 0.000 2.481 14 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 14 S C 1.812 176.545 174.600 0.221 0.000 0.996 14 S CA 0.694 59.011 58.200 0.196 0.000 0.942 14 S CB -0.083 63.210 63.200 0.156 0.000 0.768 14 S HN 0.357 nan 8.310 nan 0.000 0.520 15 L N -0.274 121.017 121.223 0.114 0.000 2.478 15 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 15 L C -0.042 176.737 176.870 -0.152 0.000 1.140 15 L CA 0.516 55.309 54.840 -0.078 0.000 0.842 15 L CB -0.242 41.624 42.059 -0.323 0.000 0.953 15 L HN 0.263 nan 8.230 nan 0.000 0.452 16 Y N -0.863 119.500 120.300 0.104 0.000 2.567 16 Y HA 0.586 5.135 4.550 -0.001 0.000 0.333 16 Y C -0.082 175.832 175.900 0.024 0.000 1.106 16 Y CA -1.023 57.129 58.100 0.087 0.000 1.157 16 Y CB 1.955 40.442 38.460 0.045 0.000 1.277 16 Y HN -0.285 nan 8.280 nan 0.000 0.490 17 I N 1.130 121.773 120.570 0.123 0.000 2.582 17 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 17 I C -1.134 174.967 176.117 -0.028 0.000 1.066 17 I CA -0.913 60.311 61.300 -0.127 0.000 1.053 17 I CB 1.495 39.279 38.000 -0.359 0.000 1.241 17 I HN 0.604 nan 8.210 nan 0.000 0.421 18 D N 4.837 125.197 120.400 -0.067 0.000 2.455 18 D HA -0.062 4.578 4.640 -0.000 0.000 0.241 18 D C 1.109 177.384 176.300 -0.041 0.000 1.138 18 D CA 0.489 54.462 54.000 -0.045 0.000 0.877 18 D CB 0.847 41.606 40.800 -0.069 0.000 1.187 18 D HN 0.621 nan 8.370 nan 0.000 0.451 19 H N 1.991 121.101 119.070 0.066 0.000 2.489 19 H HA -0.073 4.483 4.556 -0.000 0.000 0.293 19 H C 1.275 176.624 175.328 0.034 0.000 1.066 19 H CA 1.856 57.974 56.048 0.117 0.000 1.305 19 H CB -0.417 29.437 29.762 0.153 0.000 1.386 19 H HN 0.599 nan 8.280 nan 0.000 0.551 20 H N -0.206 118.600 119.070 -0.440 0.000 2.389 20 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 20 H C 1.828 177.122 175.328 -0.057 0.000 1.081 20 H CA 1.971 57.887 56.048 -0.220 0.000 1.345 20 H CB 0.169 29.759 29.762 -0.287 0.000 1.393 20 H HN 0.418 nan 8.280 nan 0.000 0.520 21 T N -0.466 114.109 114.554 0.035 0.000 2.915 21 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 21 T C 2.118 176.833 174.700 0.025 0.000 1.071 21 T CA 0.980 63.095 62.100 0.025 0.000 1.132 21 T CB -0.163 68.675 68.868 -0.051 0.000 0.878 21 T HN 0.103 nan 8.240 nan 0.000 0.479 22 V N 1.395 121.302 119.914 -0.012 0.000 2.488 22 V HA 0.045 4.165 4.120 -0.000 0.000 0.246 22 V C 2.312 178.537 176.094 0.218 0.000 1.046 22 V CA 0.835 63.147 62.300 0.020 0.000 1.053 22 V CB -0.387 31.438 31.823 0.003 0.000 0.679 22 V HN 0.405 nan 8.190 nan 0.000 0.458 23 L N 0.446 121.823 121.223 0.256 0.000 2.156 23 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 23 L C 2.484 179.440 176.870 0.143 0.000 1.095 23 L CA 2.173 57.139 54.840 0.210 0.000 0.770 23 L CB -0.781 41.306 42.059 0.048 0.000 0.914 23 L HN 0.368 nan 8.230 nan 0.000 0.439 24 A N -0.517 122.383 122.820 0.134 0.000 1.930 24 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 24 A C 1.194 178.852 177.584 0.123 0.000 1.175 24 A CA 0.886 52.990 52.037 0.113 0.000 0.627 24 A CB -0.481 18.580 19.000 0.103 0.000 0.815 24 A HN 0.535 nan 8.150 nan 0.000 0.443 28 N N 1.677 120.409 118.700 0.052 0.000 2.585 28 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 28 N C 0.567 176.097 175.510 0.034 0.000 1.102 28 N CA 0.542 53.616 53.050 0.039 0.000 0.920 28 N CB 0.048 38.559 38.487 0.040 0.000 0.963 28 N HN 0.371 nan 8.380 nan 0.000 0.447 29 A N 0.443 123.288 122.820 0.041 0.000 2.798 29 A HA -0.240 4.079 4.320 -0.000 0.000 0.282 29 A C 1.621 179.217 177.584 0.019 0.000 1.464 29 A CA 1.503 53.559 52.037 0.032 0.000 0.844 29 A CB -2.532 16.483 19.000 0.025 0.000 1.006 29 A HN 0.553 nan 8.150 nan 0.000 0.577 30 T N -2.086 112.479 114.554 0.020 0.000 3.163 30 T HA 0.351 4.700 4.350 -0.000 0.000 0.260 30 T C 1.844 176.530 174.700 -0.024 0.000 1.156 30 T CA 0.892 62.990 62.100 -0.002 0.000 1.072 30 T CB -0.613 68.254 68.868 -0.003 0.000 0.937 30 T HN 2.345 nan 8.240 nan 0.000 0.528 31 G N 3.047 111.841 108.800 -0.010 0.000 2.196 31 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 31 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 31 G C 0.363 175.210 174.900 -0.089 0.000 0.832 31 G CA 0.705 45.788 45.100 -0.029 0.000 1.246 31 G HN 0.872 nan 8.290 nan 0.000 0.383 32 K N -0.453 119.851 120.400 -0.160 0.000 2.477 32 K HA 0.390 4.710 4.320 -0.000 0.000 0.208 32 K C -0.372 175.949 176.600 -0.465 0.000 1.117 32 K CA -0.528 55.570 56.287 -0.316 0.000 1.039 32 K CB 0.849 33.110 32.500 -0.399 0.000 0.937 32 K HN 0.273 nan 8.250 nan 0.000 0.570 33 Y N 0.780 121.047 120.300 -0.056 0.000 2.391 33 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 33 Y C -0.755 175.062 175.900 -0.138 0.000 0.965 33 Y CA -1.432 56.622 58.100 -0.077 0.000 1.067 33 Y CB 2.369 40.821 38.460 -0.013 0.000 1.199 33 Y HN -0.256 nan 8.280 nan 0.000 0.450 34 V N 4.455 124.308 119.914 -0.101 0.000 2.409 34 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 34 V C -0.495 175.577 176.094 -0.037 0.000 1.020 34 V CA -1.001 61.198 62.300 -0.168 0.000 0.848 34 V CB 1.637 33.175 31.823 -0.476 0.000 0.990 34 V HN 0.513 nan 8.190 nan 0.000 0.430 35 V N 6.803 126.726 119.914 0.014 0.000 2.385 35 V HA 0.363 4.483 4.120 -0.000 0.000 0.269 35 V C 0.015 176.145 176.094 0.060 0.000 1.043 35 V CA -0.263 62.061 62.300 0.040 0.000 0.906 35 V CB 1.160 32.970 31.823 -0.023 0.000 0.995 35 V HN 0.605 nan 8.190 nan 0.000 0.467 36 L N 4.520 125.769 121.223 0.043 0.000 2.272 36 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 36 L C 0.139 176.797 176.870 -0.353 0.000 1.032 36 L CA -0.440 54.353 54.840 -0.078 0.000 0.810 36 L CB 1.424 43.447 42.059 -0.060 0.000 1.205 36 L HN 0.544 nan 8.230 nan 0.000 0.422 37 D N 3.682 123.793 120.400 -0.483 0.000 2.393 37 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 37 D C 0.610 176.557 176.300 -0.588 0.000 1.192 37 D CA -0.230 53.190 54.000 -0.966 0.000 0.882 37 D CB 1.654 42.104 40.800 -0.583 0.000 1.038 37 D HN 0.365 nan 8.370 nan 0.000 0.499 38 V N 2.551 122.119 119.914 -0.577 0.000 3.331 38 V HA 0.237 4.357 4.120 -0.000 0.000 0.332 38 V C 0.689 176.631 176.094 -0.254 0.000 1.341 38 V CA -0.585 61.517 62.300 -0.330 0.000 1.218 38 V CB -0.942 30.730 31.823 -0.252 0.000 1.152 38 V HN 0.389 nan 8.190 nan 0.000 0.445 39 R N 0.577 120.890 120.500 -0.312 0.000 2.357 39 R HA 0.413 4.753 4.340 -0.000 0.000 0.296 39 R C -0.698 175.558 176.300 -0.073 0.000 1.052 39 R CA -0.400 55.596 56.100 -0.173 0.000 0.988 39 R CB 0.182 30.274 30.300 -0.346 0.000 1.025 39 R HN 0.468 nan 8.270 nan 0.000 0.469 40 N N 1.173 119.891 118.700 0.031 0.000 2.402 40 N HA 0.407 5.147 4.740 -0.000 0.000 0.252 40 N C -1.114 174.463 175.510 0.112 0.000 1.118 40 N CA -0.224 52.852 53.050 0.043 0.000 0.945 40 N CB 1.400 39.910 38.487 0.038 0.000 1.147 40 N HN 0.755 nan 8.380 nan 0.000 0.495 41 A N 2.978 125.848 122.820 0.083 0.000 2.601 41 A HA 0.275 4.594 4.320 -0.000 0.000 0.303 41 A C -2.844 174.784 177.584 0.074 0.000 1.004 41 A CA -1.144 50.967 52.037 0.123 0.000 0.742 41 A CB 0.687 19.851 19.000 0.274 0.000 1.250 41 A HN 0.390 nan 8.150 nan 0.000 0.406 42 P HA 0.351 nan 4.420 nan 0.000 0.269 42 P C 1.044 178.372 177.300 0.046 0.000 1.215 42 P CA 0.537 63.662 63.100 0.041 0.000 0.780 42 P CB 1.121 32.844 31.700 0.038 0.000 0.898 43 A N 2.959 125.793 122.820 0.024 0.000 2.032 43 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 43 A C 2.166 179.774 177.584 0.040 0.000 1.165 43 A CA 1.958 54.008 52.037 0.021 0.000 0.645 43 A CB -1.094 17.911 19.000 0.009 0.000 0.807 43 A HN 0.746 nan 8.150 nan 0.000 0.453 44 Q N -0.796 119.030 119.800 0.043 0.000 2.167 44 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 44 Q C 1.697 177.739 176.000 0.070 0.000 0.970 44 Q CA 1.668 57.499 55.803 0.047 0.000 0.855 44 Q CB -0.535 28.225 28.738 0.037 0.000 0.911 44 Q HN 0.386 nan 8.270 nan 0.000 0.438 45 V N 1.066 121.037 119.914 0.096 0.000 2.599 45 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 45 V C 2.053 178.290 176.094 0.240 0.000 1.046 45 V CA 1.497 63.884 62.300 0.145 0.000 1.065 45 V CB -0.291 31.624 31.823 0.153 0.000 0.703 45 V HN 0.273 nan 8.190 nan 0.000 0.464 46 K N 0.926 121.449 120.400 0.204 0.000 2.007 46 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 46 K C 1.616 178.281 176.600 0.107 0.000 1.047 46 K CA 1.403 57.784 56.287 0.158 0.000 0.937 46 K CB -0.193 32.296 32.500 -0.019 0.000 0.718 46 K HN 0.454 nan 8.250 nan 0.000 0.438 47 K N -0.077 120.365 120.400 0.070 0.000 3.507 47 K HA -0.256 4.064 4.320 -0.000 0.000 0.306 47 K C -0.537 176.086 176.600 0.038 0.000 1.228 47 K CA 2.013 58.332 56.287 0.054 0.000 1.016 47 K CB -1.728 30.812 32.500 0.067 0.000 1.305 47 K HN 0.180 nan 8.250 nan 0.000 0.417 48 D N 0.805 121.220 120.400 0.025 0.000 2.414 48 D HA 0.540 5.179 4.640 -0.000 0.000 0.241 48 D C -0.811 175.481 176.300 -0.014 0.000 1.008 48 D CA -0.227 53.781 54.000 0.012 0.000 1.001 48 D CB 1.464 42.279 40.800 0.024 0.000 1.277 48 D HN 0.320 nan 8.370 nan 0.000 0.538 49 Q N 0.578 120.377 119.800 -0.001 0.000 2.616 49 Q HA 0.212 4.552 4.340 -0.000 0.000 0.254 49 Q C -1.514 174.478 176.000 -0.014 0.000 0.975 49 Q CA -0.485 55.325 55.803 0.011 0.000 0.976 49 Q CB 0.978 29.722 28.738 0.010 0.000 1.594 49 Q HN 0.460 nan 8.270 nan 0.000 0.425 50 I N 3.024 123.533 120.570 -0.100 0.000 2.710 50 I HA -0.006 4.164 4.170 -0.000 0.000 0.286 50 I C 0.494 176.583 176.117 -0.048 0.000 1.181 50 I CA 0.060 61.236 61.300 -0.207 0.000 1.430 50 I CB 0.344 37.908 38.000 -0.727 0.000 1.367 50 I HN 0.596 nan 8.210 nan 0.000 0.577 51 K N 5.483 125.916 120.400 0.055 0.000 2.405 51 K HA -0.002 4.318 4.320 -0.000 0.000 0.273 51 K C 0.868 177.490 176.600 0.038 0.000 1.116 51 K CA 1.172 57.500 56.287 0.068 0.000 1.155 51 K CB -0.421 32.150 32.500 0.119 0.000 0.858 51 K HN 0.861 nan 8.250 nan 0.000 0.477 52 G N 2.025 110.841 108.800 0.026 0.000 2.176 52 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.253 52 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.253 52 G C 0.302 175.209 174.900 0.012 0.000 0.979 52 G CA 0.031 45.144 45.100 0.021 0.000 0.641 52 G HN 1.005 nan 8.290 nan 0.000 0.530 53 A N -0.312 122.511 122.820 0.006 0.000 2.406 53 A HA 0.666 4.986 4.320 -0.000 0.000 0.243 53 A C 0.449 178.038 177.584 0.008 0.000 1.082 53 A CA 0.346 52.395 52.037 0.019 0.000 0.786 53 A CB 0.333 19.376 19.000 0.072 0.000 1.029 53 A HN 0.832 nan 8.150 nan 0.000 0.495 54 I N 1.334 121.904 120.570 -0.001 0.000 2.362 54 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 54 I C 0.842 176.920 176.117 -0.065 0.000 0.994 54 I CA -0.326 60.965 61.300 -0.015 0.000 1.158 54 I CB 1.506 39.516 38.000 0.016 0.000 1.315 54 I HN 0.801 nan 8.210 nan 0.000 0.451 58 A N 1.842 124.599 122.820 -0.106 0.000 1.933 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 58 A C 1.630 179.169 177.584 -0.076 0.000 1.175 58 A CA 1.911 53.890 52.037 -0.097 0.000 0.628 58 A CB -0.410 18.543 19.000 -0.079 0.000 0.814 58 A HN 0.582 nan 8.150 nan 0.000 0.444 59 K N -0.523 119.844 120.400 -0.056 0.000 2.611 59 K HA -0.041 4.279 4.320 -0.000 0.000 0.193 59 K C -0.509 176.062 176.600 -0.049 0.000 1.026 59 K CA 1.186 57.447 56.287 -0.044 0.000 1.063 59 K CB -0.202 32.282 32.500 -0.027 0.000 0.839 59 K HN 0.392 nan 8.250 nan 0.000 0.505 60 D N -0.093 120.268 120.400 -0.065 0.000 2.486 60 D HA -0.000 4.640 4.640 -0.000 0.000 0.243 60 D C 1.421 177.670 176.300 -0.085 0.000 1.146 60 D CA -0.146 53.815 54.000 -0.066 0.000 0.821 60 D CB 0.090 40.854 40.800 -0.060 0.000 1.201 60 D HN 0.075 nan 8.370 nan 0.000 0.525 61 L N 2.039 123.198 121.223 -0.108 0.000 2.043 61 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 61 L C 2.052 178.842 176.870 -0.134 0.000 1.075 61 L CA 1.994 56.747 54.840 -0.145 0.000 0.752 61 L CB -0.550 41.405 42.059 -0.174 0.000 0.891 61 L HN -0.023 nan 8.230 nan 0.000 0.432 62 A N -2.452 120.307 122.820 -0.102 0.000 2.172 62 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 62 A C 1.995 179.542 177.584 -0.062 0.000 1.154 62 A CA 1.825 53.814 52.037 -0.080 0.000 0.701 62 A CB -0.707 18.257 19.000 -0.060 0.000 0.789 62 A HN 0.546 nan 8.150 nan 0.000 0.465 63 T N -1.666 112.849 114.554 -0.064 0.000 2.985 63 T HA 0.160 4.509 4.350 -0.000 0.000 0.254 63 T C 1.435 176.104 174.700 -0.051 0.000 1.021 63 T CA 0.154 62.225 62.100 -0.048 0.000 0.957 63 T CB 0.200 69.043 68.868 -0.041 0.000 1.047 63 T HN 0.510 nan 8.240 nan 0.000 0.511 64 R N 0.123 120.580 120.500 -0.072 0.000 2.535 64 R HA 0.454 4.794 4.340 -0.000 0.000 0.323 64 R C 1.689 177.929 176.300 -0.099 0.000 0.979 64 R CA -0.103 55.952 56.100 -0.074 0.000 1.120 64 R CB 0.111 30.363 30.300 -0.080 0.000 1.306 64 R HN 0.253 nan 8.270 nan 0.000 0.540 65 I N 0.932 121.432 120.570 -0.117 0.000 2.423 65 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 65 I C 1.828 177.909 176.117 -0.060 0.000 1.151 65 I CA 1.424 62.625 61.300 -0.165 0.000 1.421 65 I CB -0.031 37.876 38.000 -0.156 0.000 1.079 65 I HN 0.263 nan 8.210 nan 0.000 0.431 66 G N 0.071 108.863 108.800 -0.013 0.000 2.535 66 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 66 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 66 G C 1.326 176.243 174.900 0.027 0.000 1.122 66 G CA 0.538 45.654 45.100 0.027 0.000 0.769 66 G HN 0.548 nan 8.290 nan 0.000 0.549 67 E N -0.543 119.654 120.200 -0.006 0.000 2.371 67 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 67 E C 0.599 177.219 176.600 0.034 0.000 1.012 67 E CA -0.222 56.181 56.400 0.005 0.000 0.860 67 E CB 0.162 29.850 29.700 -0.020 0.000 0.811 67 E HN 0.374 nan 8.360 nan 0.000 0.502 68 L N 1.385 122.616 121.223 0.013 0.000 2.399 68 L HA 0.249 4.589 4.340 -0.000 0.000 0.266 68 L C 0.097 177.153 176.870 0.309 0.000 1.114 68 L CA -0.808 54.077 54.840 0.076 0.000 0.804 68 L CB 0.499 42.292 42.059 -0.443 0.000 1.146 68 L HN -0.112 nan 8.230 nan 0.000 0.451 69 D N 1.636 122.304 120.400 0.446 0.000 2.329 69 D HA 0.265 4.905 4.640 -0.000 0.000 0.232 69 D C -1.916 174.643 176.300 0.430 0.000 1.088 69 D CA -2.184 52.017 54.000 0.336 0.000 0.835 69 D CB 1.939 42.869 40.800 0.217 0.000 1.078 69 D HN 0.094 nan 8.370 nan 0.000 0.495 70 P HA -0.173 nan 4.420 nan 0.000 0.216 70 P C 1.018 178.305 177.300 -0.022 0.000 1.157 70 P CA 1.917 64.849 63.100 -0.280 0.000 0.880 70 P CB 0.154 31.600 31.700 -0.424 0.000 0.791 71 A N -1.297 121.530 122.820 0.011 0.000 2.076 71 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 71 A C 1.188 178.798 177.584 0.044 0.000 1.160 71 A CA 1.252 53.296 52.037 0.013 0.000 0.653 71 A CB -0.767 18.232 19.000 -0.002 0.000 0.801 71 A HN 0.085 nan 8.150 nan 0.000 0.455 72 K N 0.469 120.932 120.400 0.105 0.000 2.168 72 K HA 0.323 4.643 4.320 -0.000 0.000 0.258 72 K C -0.555 176.072 176.600 0.046 0.000 1.010 72 K CA 0.185 56.470 56.287 -0.003 0.000 0.929 72 K CB 0.371 32.786 32.500 -0.140 0.000 0.998 72 K HN 0.097 nan 8.250 nan 0.000 0.479 73 T N 2.468 116.974 114.554 -0.080 0.000 2.770 73 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 73 T C -0.540 174.177 174.700 0.028 0.000 0.988 73 T CA -0.431 61.732 62.100 0.105 0.000 0.957 73 T CB 0.062 69.052 68.868 0.204 0.000 0.930 73 T HN 0.194 nan 8.240 nan 0.000 0.443 74 Y N 1.474 121.869 120.300 0.159 0.000 2.320 74 Y HA 0.537 5.087 4.550 0.000 0.000 0.324 74 Y C 0.271 176.237 175.900 0.110 0.000 1.190 74 Y CA -0.829 57.327 58.100 0.094 0.000 1.215 74 Y CB 1.187 39.621 38.460 -0.043 0.000 1.221 74 Y HN 0.259 nan 8.280 nan 0.000 0.486 75 V N 4.334 124.365 119.914 0.195 0.000 2.380 75 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 75 V C -0.704 175.440 176.094 0.083 0.000 1.015 75 V CA -0.894 61.479 62.300 0.122 0.000 0.834 75 V CB 1.201 33.044 31.823 0.033 0.000 1.009 75 V HN 0.605 nan 8.190 nan 0.000 0.428 76 V N 3.891 123.828 119.914 0.039 0.000 2.567 76 V HA 0.844 4.964 4.120 -0.000 0.000 0.289 76 V C -0.703 175.412 176.094 0.035 0.000 1.049 76 V CA -0.472 61.812 62.300 -0.027 0.000 0.969 76 V CB 1.150 32.915 31.823 -0.097 0.000 0.995 76 V HN 0.881 nan 8.190 nan 0.000 0.471 77 Y N 0.718 120.949 120.300 -0.115 0.000 2.562 77 Y HA 0.891 5.441 4.550 -0.000 0.000 0.345 77 Y C -0.929 174.899 175.900 -0.121 0.000 1.045 77 Y CA -0.967 57.068 58.100 -0.109 0.000 1.028 77 Y CB 1.845 40.213 38.460 -0.153 0.000 1.297 77 Y HN 0.702 nan 8.280 nan 0.000 0.463 78 D N 1.086 121.555 120.400 0.115 0.000 2.712 78 D HA 0.279 4.919 4.640 -0.000 0.000 0.252 78 D C 0.135 176.517 176.300 0.137 0.000 1.123 78 D CA -0.883 53.129 54.000 0.021 0.000 1.109 78 D CB 0.929 41.781 40.800 0.088 0.000 1.313 78 D HN 0.694 nan 8.370 nan 0.000 0.629 79 W N -0.637 120.731 121.300 0.113 0.000 2.355 79 W HA -0.099 4.561 4.660 0.000 0.000 0.309 79 W C 2.100 178.681 176.519 0.103 0.000 1.206 79 W CA 2.476 59.887 57.345 0.109 0.000 1.284 79 W CB -0.193 29.306 29.460 0.066 0.000 1.145 79 W HN 0.532 nan 8.180 nan 0.000 0.502 80 T N -5.928 108.822 114.554 0.327 0.000 3.009 80 T HA 0.395 4.745 4.350 -0.000 0.000 0.267 80 T C 1.564 176.376 174.700 0.186 0.000 0.942 80 T CA 0.462 62.694 62.100 0.220 0.000 0.883 80 T CB 0.200 69.177 68.868 0.180 0.000 1.192 80 T HN 0.375 nan 8.240 nan 0.000 0.524 81 G N 1.046 109.964 108.800 0.196 0.000 2.189 81 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.267 81 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.267 81 G C 0.918 175.931 174.900 0.188 0.000 0.975 81 G CA 0.071 45.292 45.100 0.203 0.000 0.644 81 G HN 1.207 nan 8.290 nan 0.000 0.537 82 G N 0.052 108.944 108.800 0.154 0.000 3.383 82 G HA2 0.515 4.475 3.960 -0.000 0.000 0.251 82 G HA3 0.515 4.475 3.960 -0.000 0.000 0.251 82 G C 0.667 175.637 174.900 0.117 0.000 1.203 82 G CA 1.566 46.743 45.100 0.129 0.000 0.852 82 G HN 1.442 nan 8.290 nan 0.000 0.531 83 T N -4.442 110.188 114.554 0.126 0.000 2.773 83 T HA 0.482 4.832 4.350 -0.000 0.000 0.278 83 T C 1.126 175.884 174.700 0.097 0.000 1.011 83 T CA 0.389 62.550 62.100 0.102 0.000 1.014 83 T CB 1.505 70.431 68.868 0.098 0.000 1.293 83 T HN 0.065 nan 8.240 nan 0.000 0.554 84 T N -1.037 113.560 114.554 0.071 0.000 3.122 84 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 84 T C 1.559 176.276 174.700 0.028 0.000 1.067 84 T CA -0.221 61.912 62.100 0.054 0.000 0.966 84 T CB -0.271 68.624 68.868 0.045 0.000 1.002 84 T HN 0.315 nan 8.240 nan 0.000 0.542 85 L N 2.005 123.249 121.223 0.035 0.000 2.093 85 L HA 0.310 4.650 4.340 -0.000 0.000 0.208 85 L C 2.491 179.348 176.870 -0.023 0.000 1.085 85 L CA 1.838 56.685 54.840 0.010 0.000 0.755 85 L CB -1.035 41.044 42.059 0.033 0.000 0.904 85 L HN 0.427 nan 8.230 nan 0.000 0.435 86 G N -1.007 107.785 108.800 -0.013 0.000 2.404 86 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 86 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 86 G C 1.674 176.514 174.900 -0.100 0.000 1.174 86 G CA 0.638 45.704 45.100 -0.057 0.000 0.780 86 G HN 0.369 nan 8.290 nan 0.000 0.537 87 K N -0.130 120.219 120.400 -0.085 0.000 2.148 87 K HA -0.019 4.300 4.320 -0.000 0.000 0.204 87 K C 2.721 179.273 176.600 -0.080 0.000 1.050 87 K CA 1.276 57.501 56.287 -0.104 0.000 0.942 87 K CB -0.295 32.161 32.500 -0.073 0.000 0.724 87 K HN 0.165 nan 8.250 nan 0.000 0.446 88 T N 1.258 115.779 114.554 -0.056 0.000 2.652 88 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 88 T C 2.000 176.655 174.700 -0.075 0.000 1.039 88 T CA 1.711 63.780 62.100 -0.052 0.000 1.153 88 T CB -0.298 68.547 68.868 -0.038 0.000 0.863 88 T HN 0.367 nan 8.240 nan 0.000 0.428 89 A N 0.975 123.740 122.820 -0.092 0.000 1.883 89 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 89 A C 2.242 179.745 177.584 -0.136 0.000 1.186 89 A CA 1.405 53.369 52.037 -0.122 0.000 0.624 89 A CB -0.934 17.983 19.000 -0.138 0.000 0.822 89 A HN 0.399 nan 8.150 nan 0.000 0.444 90 L N -0.839 120.304 121.223 -0.133 0.000 2.042 90 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 90 L C 2.313 179.114 176.870 -0.115 0.000 1.076 90 L CA 1.988 56.743 54.840 -0.141 0.000 0.749 90 L CB -0.658 41.303 42.059 -0.165 0.000 0.893 90 L HN 0.411 nan 8.230 nan 0.000 0.432 91 L N -1.494 119.674 121.223 -0.093 0.000 2.046 91 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 91 L C 2.393 179.227 176.870 -0.060 0.000 1.077 91 L CA 1.670 56.471 54.840 -0.066 0.000 0.747 91 L CB -0.655 41.373 42.059 -0.051 0.000 0.896 91 L HN 0.093 nan 8.230 nan 0.000 0.432 92 V N -0.440 119.429 119.914 -0.075 0.000 2.261 92 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 92 V C 2.556 178.605 176.094 -0.074 0.000 1.047 92 V CA 2.127 64.382 62.300 -0.074 0.000 1.015 92 V CB -0.541 31.222 31.823 -0.101 0.000 0.642 92 V HN 0.431 nan 8.190 nan 0.000 0.446 93 L N -0.815 120.330 121.223 -0.130 0.000 2.046 93 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 93 L C 2.375 179.265 176.870 0.034 0.000 1.077 93 L CA 1.457 56.209 54.840 -0.146 0.000 0.747 93 L CB -0.488 41.408 42.059 -0.272 0.000 0.896 93 L HN 0.296 nan 8.230 nan 0.000 0.432 94 L N -1.205 120.009 121.223 -0.016 0.000 2.141 94 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 94 L C 2.597 179.480 176.870 0.023 0.000 1.094 94 L CA 0.857 55.698 54.840 0.001 0.000 0.763 94 L CB -0.399 41.633 42.059 -0.046 0.000 0.908 94 L HN 0.215 nan 8.230 nan 0.000 0.437 95 S N 0.160 115.870 115.700 0.016 0.000 2.387 95 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 95 S C 1.958 176.581 174.600 0.038 0.000 1.026 95 S CA 0.933 59.143 58.200 0.016 0.000 0.972 95 S CB -0.131 63.070 63.200 0.001 0.000 0.814 95 S HN 0.452 nan 8.310 nan 0.000 0.477 96 A N 0.546 123.423 122.820 0.094 0.000 2.255 96 A HA 0.454 4.774 4.320 -0.000 0.000 0.206 96 A C 1.685 179.310 177.584 0.068 0.000 1.193 96 A CA 0.844 52.964 52.037 0.138 0.000 0.794 96 A CB -1.007 18.171 19.000 0.296 0.000 0.794 96 A HN 0.841 nan 8.150 nan 0.000 0.481 97 G N -2.212 106.611 108.800 0.039 0.000 2.176 97 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 97 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 97 G C 0.128 174.977 174.900 -0.086 0.000 0.979 97 G CA 0.211 45.276 45.100 -0.059 0.000 0.641 97 G HN 0.358 nan 8.290 nan 0.000 0.530 98 F N 0.660 120.585 119.950 -0.042 0.000 2.426 98 F HA 0.551 5.078 4.527 -0.000 0.000 0.309 98 F C 1.132 176.909 175.800 -0.039 0.000 1.246 98 F CA 0.295 58.282 58.000 -0.022 0.000 1.229 98 F CB 0.593 39.566 39.000 -0.046 0.000 1.255 98 F HN 0.029 nan 8.300 nan 0.000 0.558 99 E N 0.804 121.138 120.200 0.222 0.000 2.186 99 E HA 0.617 4.966 4.350 -0.000 0.000 0.255 99 E C -1.591 174.978 176.600 -0.051 0.000 0.881 99 E CA -0.490 55.921 56.400 0.018 0.000 0.752 99 E CB 1.027 30.755 29.700 0.047 0.000 1.176 99 E HN 0.661 nan 8.360 nan 0.000 0.421 100 A N 3.863 126.512 122.820 -0.286 0.000 2.515 100 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 100 A C -1.866 175.338 177.584 -0.632 0.000 1.094 100 A CA -0.553 51.312 52.037 -0.287 0.000 0.718 100 A CB 0.973 19.925 19.000 -0.081 0.000 1.307 100 A HN 0.563 nan 8.150 nan 0.000 0.408 101 Y N -0.585 119.716 120.300 0.001 0.000 2.609 101 Y HA 0.578 5.128 4.550 -0.000 0.000 0.342 101 Y C 0.063 175.880 175.900 -0.138 0.000 1.058 101 Y CA -0.685 57.367 58.100 -0.080 0.000 1.055 101 Y CB 1.710 40.146 38.460 -0.041 0.000 1.292 101 Y HN 0.752 nan 8.280 nan 0.000 0.476 102 E N 1.335 121.460 120.200 -0.125 0.000 2.216 102 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 102 E C -1.355 175.261 176.600 0.027 0.000 0.997 102 E CA -0.990 55.296 56.400 -0.191 0.000 0.817 102 E CB 1.136 30.483 29.700 -0.589 0.000 1.096 102 E HN 0.563 nan 8.360 nan 0.000 0.393 103 L N 4.223 125.506 121.223 0.101 0.000 2.500 103 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 103 L C -0.363 176.664 176.870 0.263 0.000 1.149 103 L CA 0.323 55.245 54.840 0.137 0.000 0.897 103 L CB 0.138 42.217 42.059 0.034 0.000 1.178 103 L HN 0.581 nan 8.230 nan 0.000 0.473 104 A N 4.343 127.350 122.820 0.311 0.000 2.522 104 A HA 0.465 4.784 4.320 -0.000 0.000 0.256 104 A C 1.410 179.120 177.584 0.210 0.000 1.086 104 A CA 0.525 52.729 52.037 0.278 0.000 0.763 104 A CB -0.626 18.481 19.000 0.177 0.000 1.024 104 A HN 1.728 nan 8.150 nan 0.000 0.502 105 G N 1.445 110.343 108.800 0.163 0.000 2.284 105 G HA2 0.172 4.132 3.960 -0.000 0.000 0.230 105 G HA3 0.172 4.132 3.960 -0.000 0.000 0.230 105 G C 1.026 176.002 174.900 0.126 0.000 1.021 105 G CA 0.998 46.175 45.100 0.127 0.000 0.619 105 G HN 2.890 nan 8.290 nan 0.000 0.510 106 A N -1.553 121.350 122.820 0.139 0.000 6.226 106 A HA 0.033 4.353 4.320 -0.000 0.000 0.254 106 A C 1.374 178.955 177.584 -0.006 0.000 2.160 106 A CA 1.720 53.821 52.037 0.106 0.000 0.705 106 A CB -1.419 17.682 19.000 0.168 0.000 1.036 106 A HN 1.988 nan 8.150 nan 0.000 0.366 107 L N -0.601 120.602 121.223 -0.034 0.000 2.017 107 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 107 L C 2.340 179.238 176.870 0.047 0.000 1.073 107 L CA 2.980 57.749 54.840 -0.119 0.000 0.745 107 L CB -0.754 41.261 42.059 -0.073 0.000 0.894 107 L HN 0.744 nan 8.230 nan 0.000 0.432 108 E N -0.447 119.817 120.200 0.106 0.000 2.065 108 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 108 E C 1.988 178.627 176.600 0.066 0.000 1.016 108 E CA 1.398 57.862 56.400 0.107 0.000 0.818 108 E CB -0.578 29.194 29.700 0.118 0.000 0.749 108 E HN 0.711 nan 8.360 nan 0.000 0.453 109 G N 1.049 109.885 108.800 0.060 0.000 2.459 109 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 109 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 109 G C 1.270 176.144 174.900 -0.042 0.000 1.183 109 G CA 0.635 45.740 45.100 0.009 0.000 0.776 109 G HN 0.378 nan 8.290 nan 0.000 0.552 110 W N 1.609 122.774 121.300 -0.226 0.000 2.335 110 W HA -0.082 4.578 4.660 -0.001 0.000 0.311 110 W C 2.344 178.743 176.519 -0.200 0.000 1.213 110 W CA 1.832 59.013 57.345 -0.273 0.000 1.274 110 W CB -0.005 29.281 29.460 -0.290 0.000 1.148 110 W HN 0.199 nan 8.180 nan 0.000 0.498 111 K N -0.324 120.123 120.400 0.078 0.000 2.155 111 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 111 K C 1.513 178.081 176.600 -0.052 0.000 1.052 111 K CA 0.895 57.191 56.287 0.015 0.000 0.948 111 K CB -0.742 31.796 32.500 0.062 0.000 0.728 111 K HN 0.030 nan 8.250 nan 0.000 0.448 115 L N 3.183 124.105 121.223 -0.502 0.000 2.418 115 L HA 0.341 4.681 4.340 -0.000 0.000 0.265 115 L C -1.584 175.081 176.870 -0.342 0.000 1.143 115 L CA -1.591 52.831 54.840 -0.698 0.000 0.809 115 L CB 0.003 41.066 42.059 -1.661 0.000 1.124 115 L HN -0.148 nan 8.230 nan 0.000 0.456 116 P HA -0.085 nan 4.420 nan 0.000 0.252 116 P C -0.837 176.628 177.300 0.275 0.000 1.147 116 P CA 0.478 63.642 63.100 0.106 0.000 0.779 116 P CB 0.252 32.029 31.700 0.128 0.000 0.733 117 V N 4.182 124.188 119.914 0.152 0.000 2.789 117 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 117 V C 0.354 176.492 176.094 0.074 0.000 1.073 117 V CA -0.596 61.785 62.300 0.134 0.000 0.921 117 V CB 2.509 34.405 31.823 0.122 0.000 1.009 117 V HN 0.659 nan 8.190 nan 0.000 0.426 118 E N 1.723 121.956 120.200 0.055 0.000 2.378 118 E HA 0.681 5.030 4.350 -0.000 0.000 0.265 118 E C -1.484 175.134 176.600 0.030 0.000 0.932 118 E CA -0.744 55.679 56.400 0.039 0.000 0.795 118 E CB 2.542 32.263 29.700 0.035 0.000 1.296 118 E HN 0.474 nan 8.360 nan 0.000 0.438 119 T N 1.680 116.250 114.554 0.026 0.000 2.786 119 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 119 T C -0.777 173.935 174.700 0.019 0.000 0.992 119 T CA -0.484 61.630 62.100 0.024 0.000 0.954 119 T CB 0.721 69.604 68.868 0.025 0.000 0.934 119 T HN 0.472 nan 8.240 nan 0.000 0.440 120 L N 0.000 121.232 121.223 0.015 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 54.847 54.840 0.012 0.000 0.813 120 L CB 0.000 42.066 42.059 0.011 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502