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 3ivp_1_B DATA FIRST_RESID 5 DATA SEQUENCE EDKYDFRALG LAIKEARKKQ GLTREQVGAX IEIDPRYLTN IENKGQHPSL DATA SEQUENCE QVLYDLVSLL NVSVDEFFLP ASSQVKSTKR RQLENKIDNF TDADLVIXES DATA SEQUENCE VADGIVKSKE V 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.611 176.600 0.018 0.000 1.382 5 E CA 0.000 56.405 56.400 0.009 0.000 0.976 5 E CB 0.000 29.703 29.700 0.005 0.000 0.812 6 D N 0.667 121.082 120.400 0.025 0.000 2.895 6 D HA 0.122 4.762 4.640 0.000 0.000 0.258 6 D C 0.232 176.569 176.300 0.062 0.000 1.311 6 D CA -0.246 53.777 54.000 0.038 0.000 0.843 6 D CB -0.057 40.763 40.800 0.033 0.000 1.055 6 D HN 0.092 nan 8.370 nan 0.000 0.486 7 K N 0.808 121.247 120.400 0.064 0.000 2.326 7 K HA 0.028 4.349 4.320 0.000 0.000 0.275 7 K C -0.538 176.168 176.600 0.177 0.000 1.018 7 K CA -0.646 55.706 56.287 0.109 0.000 0.962 7 K CB 0.501 33.028 32.500 0.045 0.000 0.953 7 K HN 0.117 nan 8.250 nan 0.000 0.475 8 Y N 3.037 123.436 120.300 0.165 0.000 2.511 8 Y HA -0.026 4.524 4.550 0.000 0.000 0.332 8 Y C -0.137 175.917 175.900 0.256 0.000 1.177 8 Y CA 0.033 58.219 58.100 0.143 0.000 1.422 8 Y CB 0.626 39.109 38.460 0.038 0.000 1.271 8 Y HN 0.596 nan 8.280 nan 0.000 0.550 9 D N 6.159 126.219 120.400 -0.567 0.000 2.393 9 D HA -0.027 4.613 4.640 0.000 0.000 0.232 9 D C 0.015 175.920 176.300 -0.659 0.000 1.192 9 D CA -0.056 53.717 54.000 -0.378 0.000 0.882 9 D CB -0.285 40.374 40.800 -0.234 0.000 1.038 9 D HN 0.642 nan 8.370 nan 0.000 0.499 10 F N 3.955 123.690 119.950 -0.359 0.000 2.811 10 F HA 0.148 4.675 4.527 0.000 0.000 0.301 10 F C 1.803 177.528 175.800 -0.126 0.000 1.151 10 F CA 0.147 58.050 58.000 -0.160 0.000 1.412 10 F CB 0.224 39.255 39.000 0.052 0.000 1.113 10 F HN 0.268 nan 8.300 nan 0.000 0.579 11 R N 0.065 120.494 120.500 -0.118 0.000 2.091 11 R HA -0.162 4.178 4.340 0.000 0.000 0.238 11 R C 2.485 178.620 176.300 -0.275 0.000 1.136 11 R CA 1.406 57.429 56.100 -0.127 0.000 0.959 11 R CB -0.659 29.612 30.300 -0.048 0.000 0.856 11 R HN 0.378 nan 8.270 nan 0.000 0.437 12 A N 1.016 123.652 122.820 -0.306 0.000 1.898 12 A HA -0.130 4.191 4.320 0.000 0.000 0.216 12 A C 2.042 179.133 177.584 -0.822 0.000 1.181 12 A CA 0.907 52.753 52.037 -0.319 0.000 0.620 12 A CB -0.434 18.547 19.000 -0.031 0.000 0.819 12 A HN 0.230 nan 8.150 nan 0.000 0.442 13 L N 0.342 120.837 121.223 -1.214 0.000 2.046 13 L HA -0.034 4.306 4.340 0.000 0.000 0.208 13 L C 2.343 178.559 176.870 -1.090 0.000 1.077 13 L CA 2.390 56.279 54.840 -1.586 0.000 0.747 13 L CB -1.204 40.111 42.059 -1.240 0.000 0.896 13 L HN 0.293 nan 8.230 nan 0.000 0.432 14 G N -0.502 107.660 108.800 -1.064 0.000 2.418 14 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 14 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 14 G C 1.582 176.328 174.900 -0.256 0.000 1.158 14 G CA 0.946 45.773 45.100 -0.455 0.000 0.771 14 G HN 0.427 nan 8.290 nan 0.000 0.545 15 L N 1.364 122.428 121.223 -0.266 0.000 2.056 15 L HA 0.199 4.539 4.340 0.000 0.000 0.207 15 L C 3.031 179.807 176.870 -0.157 0.000 1.078 15 L CA 2.075 56.818 54.840 -0.161 0.000 0.749 15 L CB -0.718 41.267 42.059 -0.123 0.000 0.901 15 L HN 0.224 nan 8.230 nan 0.000 0.433 16 A N -0.321 122.355 122.820 -0.242 0.000 1.940 16 A HA -0.201 4.119 4.320 0.000 0.000 0.219 16 A C 2.272 179.788 177.584 -0.113 0.000 1.176 16 A CA 2.144 54.102 52.037 -0.132 0.000 0.631 16 A CB -0.897 18.042 19.000 -0.100 0.000 0.814 16 A HN 0.527 nan 8.150 nan 0.000 0.446 17 I N -0.670 119.796 120.570 -0.174 0.000 2.226 17 I HA -0.254 3.916 4.170 0.000 0.000 0.245 17 I C 2.510 178.585 176.117 -0.070 0.000 1.100 17 I CA 1.881 63.117 61.300 -0.108 0.000 1.374 17 I CB -0.157 37.785 38.000 -0.097 0.000 1.057 17 I HN 0.381 nan 8.210 nan 0.000 0.413 18 K N 1.130 121.487 120.400 -0.071 0.000 2.057 18 K HA -0.203 4.117 4.320 0.000 0.000 0.206 18 K C 1.942 178.521 176.600 -0.036 0.000 1.050 18 K CA 1.568 57.828 56.287 -0.045 0.000 0.935 18 K CB 0.009 32.485 32.500 -0.039 0.000 0.715 18 K HN 0.285 nan 8.250 nan 0.000 0.439 19 E N -0.057 120.121 120.200 -0.037 0.000 2.106 19 E HA -0.156 4.194 4.350 0.000 0.000 0.192 19 E C 1.954 178.543 176.600 -0.019 0.000 0.984 19 E CA 0.993 57.380 56.400 -0.022 0.000 0.806 19 E CB -0.093 29.598 29.700 -0.014 0.000 0.750 19 E HN 0.451 nan 8.360 nan 0.000 0.458 20 A N 1.585 124.392 122.820 -0.022 0.000 1.902 20 A HA -0.228 4.092 4.320 0.000 0.000 0.217 20 A C 2.105 179.675 177.584 -0.023 0.000 1.181 20 A CA 1.622 53.646 52.037 -0.021 0.000 0.623 20 A CB -0.481 18.504 19.000 -0.024 0.000 0.818 20 A HN 0.106 nan 8.150 nan 0.000 0.443 21 R N -0.050 120.433 120.500 -0.028 0.000 2.083 21 R HA -0.173 4.167 4.340 0.000 0.000 0.237 21 R C 2.081 178.369 176.300 -0.019 0.000 1.137 21 R CA 2.007 58.092 56.100 -0.026 0.000 0.951 21 R CB -0.272 30.011 30.300 -0.028 0.000 0.851 21 R HN 0.521 nan 8.270 nan 0.000 0.434 22 K N 0.452 120.841 120.400 -0.017 0.000 2.025 22 K HA -0.154 4.166 4.320 0.000 0.000 0.207 22 K C 2.186 178.780 176.600 -0.011 0.000 1.049 22 K CA 1.570 57.849 56.287 -0.013 0.000 0.933 22 K CB -0.156 32.337 32.500 -0.012 0.000 0.714 22 K HN 0.119 nan 8.250 nan 0.000 0.438 23 K N 1.418 121.811 120.400 -0.011 0.000 2.152 23 K HA -0.217 4.103 4.320 0.000 0.000 0.206 23 K C 1.504 178.098 176.600 -0.010 0.000 1.048 23 K CA 1.583 57.864 56.287 -0.010 0.000 0.933 23 K CB 0.100 32.594 32.500 -0.010 0.000 0.721 23 K HN 0.185 nan 8.250 nan 0.000 0.447 24 Q N -0.943 118.850 119.800 -0.013 0.000 2.365 24 Q HA 0.103 4.443 4.340 0.000 0.000 0.203 24 Q C 0.474 176.468 176.000 -0.011 0.000 0.929 24 Q CA 0.370 56.165 55.803 -0.013 0.000 0.948 24 Q CB 0.768 29.495 28.738 -0.018 0.000 1.043 24 Q HN 0.594 nan 8.270 nan 0.000 0.505 25 G N 0.844 109.638 108.800 -0.010 0.000 2.160 25 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 25 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 25 G C -0.361 174.534 174.900 -0.008 0.000 1.008 25 G CA -0.210 44.885 45.100 -0.008 0.000 0.724 25 G HN 0.163 nan 8.290 nan 0.000 0.514 26 L N 1.502 122.718 121.223 -0.011 0.000 2.322 26 L HA 0.691 5.031 4.340 0.000 0.000 0.279 26 L C 1.363 178.228 176.870 -0.010 0.000 1.036 26 L CA -0.275 54.558 54.840 -0.011 0.000 0.807 26 L CB 1.220 43.270 42.059 -0.015 0.000 1.226 26 L HN 0.414 nan 8.230 nan 0.000 0.433 27 T N -0.132 114.418 114.554 -0.007 0.000 2.847 27 T HA 0.371 4.721 4.350 0.000 0.000 0.279 27 T C 1.316 176.013 174.700 -0.006 0.000 0.984 27 T CA -0.565 61.532 62.100 -0.005 0.000 0.988 27 T CB 0.888 69.755 68.868 -0.002 0.000 1.040 27 T HN 0.543 nan 8.240 nan 0.000 0.528 28 R N 0.393 120.890 120.500 -0.004 0.000 2.120 28 R HA -0.086 4.254 4.340 0.000 0.000 0.234 28 R C 2.247 178.548 176.300 0.001 0.000 1.123 28 R CA 1.536 57.633 56.100 -0.003 0.000 0.975 28 R CB -0.331 29.969 30.300 0.001 0.000 0.866 28 R HN 0.705 nan 8.270 nan 0.000 0.446 29 E N 1.030 121.232 120.200 0.004 0.000 2.077 29 E HA -0.194 4.156 4.350 0.000 0.000 0.193 29 E C 2.014 178.616 176.600 0.004 0.000 0.989 29 E CA 1.229 57.633 56.400 0.007 0.000 0.800 29 E CB -0.134 29.570 29.700 0.007 0.000 0.746 29 E HN 0.352 nan 8.360 nan 0.000 0.452 30 Q N 0.082 119.881 119.800 -0.000 0.000 2.061 30 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 30 Q C 2.287 178.283 176.000 -0.005 0.000 0.984 30 Q CA 1.606 57.407 55.803 -0.003 0.000 0.846 30 Q CB -0.214 28.521 28.738 -0.005 0.000 0.902 30 Q HN 0.154 nan 8.270 nan 0.000 0.421 31 V N 0.454 120.362 119.914 -0.009 0.000 2.343 31 V HA -0.235 3.885 4.120 0.000 0.000 0.247 31 V C 2.174 178.263 176.094 -0.008 0.000 1.051 31 V CA 1.967 64.257 62.300 -0.015 0.000 1.036 31 V CB -1.214 30.595 31.823 -0.023 0.000 0.654 31 V HN 0.573 nan 8.190 nan 0.000 0.451 32 G N -0.294 108.507 108.800 0.001 0.000 2.480 32 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 32 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 32 G C 0.999 175.909 174.900 0.016 0.000 1.200 32 G CA 0.790 45.898 45.100 0.014 0.000 0.782 32 G HN 0.701 nan 8.290 nan 0.000 0.554 36 E N 2.487 122.704 120.200 0.027 0.000 2.305 36 E HA -0.141 4.209 4.350 0.000 0.000 0.242 36 E C -0.338 176.298 176.600 0.060 0.000 1.143 36 E CA 1.224 57.647 56.400 0.038 0.000 0.716 36 E CB -2.106 27.616 29.700 0.037 0.000 1.255 36 E HN 0.891 nan 8.360 nan 0.000 0.391 37 I N -3.293 117.316 120.570 0.066 0.000 3.002 37 I HA 0.564 4.734 4.170 0.000 0.000 0.310 37 I C 0.076 176.257 176.117 0.107 0.000 1.087 37 I CA -1.198 60.173 61.300 0.118 0.000 1.017 37 I CB 2.162 40.248 38.000 0.143 0.000 1.226 37 I HN -0.206 nan 8.210 nan 0.000 0.443 38 D N 3.792 124.286 120.400 0.157 0.000 2.348 38 D HA 0.248 4.888 4.640 0.000 0.000 0.253 38 D C -1.816 174.555 176.300 0.118 0.000 1.161 38 D CA -1.706 52.366 54.000 0.120 0.000 0.876 38 D CB 1.963 42.829 40.800 0.110 0.000 1.160 38 D HN 0.317 nan 8.370 nan 0.000 0.459 39 P HA -0.182 nan 4.420 nan 0.000 0.218 39 P C 1.022 178.358 177.300 0.061 0.000 1.154 39 P CA 1.531 64.659 63.100 0.047 0.000 0.872 39 P CB 0.279 31.999 31.700 0.033 0.000 0.790 40 R N -2.287 118.260 120.500 0.078 0.000 2.096 40 R HA -0.166 4.174 4.340 0.000 0.000 0.235 40 R C 2.449 178.836 176.300 0.144 0.000 1.127 40 R CA 1.136 57.287 56.100 0.086 0.000 0.968 40 R CB -1.455 28.886 30.300 0.069 0.000 0.861 40 R HN 0.262 nan 8.270 nan 0.000 0.440 41 Y N 0.945 121.249 120.300 0.007 0.000 2.200 41 Y HA -0.092 4.458 4.550 0.000 0.000 0.290 41 Y C 1.821 177.728 175.900 0.013 0.000 1.137 41 Y CA 0.836 58.939 58.100 0.006 0.000 1.163 41 Y CB -0.532 37.929 38.460 0.002 0.000 0.988 41 Y HN 0.013 nan 8.280 nan 0.000 0.518 42 L N 0.090 121.299 121.223 -0.023 0.000 2.042 42 L HA -0.201 4.139 4.340 0.000 0.000 0.210 42 L C 2.196 179.043 176.870 -0.038 0.000 1.076 42 L CA 2.641 57.418 54.840 -0.105 0.000 0.749 42 L CB -1.286 40.735 42.059 -0.062 0.000 0.893 42 L HN 0.264 nan 8.230 nan 0.000 0.432 43 T N -0.052 114.508 114.554 0.010 0.000 2.699 43 T HA -0.184 4.166 4.350 0.000 0.000 0.268 43 T C 1.721 176.443 174.700 0.035 0.000 1.036 43 T CA 1.762 63.877 62.100 0.024 0.000 1.147 43 T CB -0.370 68.518 68.868 0.034 0.000 0.862 43 T HN 0.374 nan 8.240 nan 0.000 0.446 44 N N 0.680 119.414 118.700 0.056 0.000 2.300 44 N HA 0.137 4.877 4.740 0.000 0.000 0.179 44 N C 1.867 177.418 175.510 0.067 0.000 1.016 44 N CA 0.584 53.679 53.050 0.074 0.000 0.876 44 N CB -0.256 38.301 38.487 0.117 0.000 0.979 44 N HN 0.395 nan 8.380 nan 0.000 0.432 45 I N 1.342 121.918 120.570 0.009 0.000 2.252 45 I HA -0.192 3.978 4.170 0.000 0.000 0.245 45 I C 1.904 178.134 176.117 0.189 0.000 1.102 45 I CA 1.125 62.447 61.300 0.036 0.000 1.385 45 I CB -0.086 37.828 38.000 -0.144 0.000 1.064 45 I HN 0.113 nan 8.210 nan 0.000 0.414 46 E N 0.469 120.713 120.200 0.074 0.000 2.107 46 E HA -0.123 4.227 4.350 0.000 0.000 0.191 46 E C 1.541 178.160 176.600 0.032 0.000 0.982 46 E CA 1.100 57.524 56.400 0.040 0.000 0.809 46 E CB -0.029 29.672 29.700 0.001 0.000 0.756 46 E HN 0.583 nan 8.360 nan 0.000 0.459 47 N N -0.693 118.033 118.700 0.043 0.000 2.348 47 N HA 0.053 4.794 4.740 0.000 0.000 0.183 47 N C 0.874 176.410 175.510 0.043 0.000 1.094 47 N CA 0.186 53.254 53.050 0.030 0.000 0.885 47 N CB 0.596 39.097 38.487 0.024 0.000 1.065 47 N HN -0.136 nan 8.380 nan 0.000 0.472 48 K N -0.010 120.433 120.400 0.071 0.000 2.483 48 K HA 0.204 4.524 4.320 0.000 0.000 0.206 48 K C 0.584 177.249 176.600 0.107 0.000 1.086 48 K CA 0.047 56.376 56.287 0.071 0.000 1.052 48 K CB 1.389 33.924 32.500 0.059 0.000 0.904 48 K HN 0.162 nan 8.250 nan 0.000 0.557 49 G N 2.618 111.525 108.800 0.178 0.000 2.187 49 G HA2 -0.360 3.601 3.960 0.000 0.000 0.261 49 G HA3 -0.360 3.601 3.960 0.000 0.000 0.261 49 G C 0.159 175.233 174.900 0.290 0.000 1.000 49 G CA 0.851 46.145 45.100 0.324 0.000 0.718 49 G HN 0.461 nan 8.290 nan 0.000 0.519 50 Q N 0.291 120.184 119.800 0.155 0.000 2.286 50 Q HA 0.159 4.499 4.340 0.000 0.000 0.290 50 Q C 0.294 176.250 176.000 -0.074 0.000 1.049 50 Q CA -0.064 55.782 55.803 0.073 0.000 0.923 50 Q CB 0.186 28.975 28.738 0.084 0.000 1.183 50 Q HN 0.644 nan 8.270 nan 0.000 0.383 51 H N 5.490 124.414 119.070 -0.242 0.000 2.690 51 H HA 0.209 4.765 4.556 0.000 0.000 0.314 51 H C -1.826 173.307 175.328 -0.326 0.000 1.069 51 H CA -1.938 53.830 56.048 -0.468 0.000 1.436 51 H CB 0.735 30.396 29.762 -0.169 0.000 1.462 51 H HN 0.612 nan 8.280 nan 0.000 0.511 52 P HA 0.006 nan 4.420 nan 0.000 0.276 52 P C -0.275 177.037 177.300 0.019 0.000 1.261 52 P CA -0.661 62.375 63.100 -0.106 0.000 0.800 52 P CB 0.977 32.540 31.700 -0.229 0.000 1.066 53 S N 0.261 116.032 115.700 0.118 0.000 2.580 53 S HA -0.017 4.453 4.470 0.000 0.000 0.266 53 S C 1.497 176.143 174.600 0.077 0.000 1.354 53 S CA -0.526 57.731 58.200 0.094 0.000 1.008 53 S CB -0.273 62.991 63.200 0.107 0.000 0.898 53 S HN 0.534 nan 8.310 nan 0.000 0.555 54 L N 0.399 121.668 121.223 0.078 0.000 2.043 54 L HA -0.203 4.137 4.340 0.000 0.000 0.212 54 L C 2.857 179.797 176.870 0.117 0.000 1.075 54 L CA 2.201 57.095 54.840 0.090 0.000 0.752 54 L CB -0.565 41.536 42.059 0.070 0.000 0.891 54 L HN 0.950 nan 8.230 nan 0.000 0.432 55 Q N -0.473 119.391 119.800 0.108 0.000 2.030 55 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 55 Q C 1.966 178.065 176.000 0.165 0.000 0.986 55 Q CA 2.754 58.642 55.803 0.141 0.000 0.843 55 Q CB -0.575 28.227 28.738 0.106 0.000 0.904 55 Q HN 0.444 nan 8.270 nan 0.000 0.420 56 V N 0.681 120.665 119.914 0.117 0.000 2.427 56 V HA -0.202 3.918 4.120 0.000 0.000 0.248 56 V C 2.269 178.384 176.094 0.035 0.000 1.051 56 V CA 1.455 63.796 62.300 0.068 0.000 1.048 56 V CB -0.756 31.101 31.823 0.056 0.000 0.666 56 V HN 0.429 nan 8.190 nan 0.000 0.456 57 L N -0.101 121.160 121.223 0.063 0.000 1.989 57 L HA -0.219 4.121 4.340 0.000 0.000 0.211 57 L C 2.376 179.289 176.870 0.071 0.000 1.071 57 L CA 2.387 57.272 54.840 0.076 0.000 0.749 57 L CB -1.011 41.115 42.059 0.112 0.000 0.890 57 L HN 0.473 nan 8.230 nan 0.000 0.431 58 Y N 0.581 120.886 120.300 0.009 0.000 2.114 58 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 58 Y C 2.276 178.175 175.900 -0.002 0.000 1.165 58 Y CA 2.227 60.327 58.100 -0.000 0.000 1.148 58 Y CB -0.707 37.757 38.460 0.006 0.000 0.972 58 Y HN 0.356 nan 8.280 nan 0.000 0.504 59 D N 0.256 120.526 120.400 -0.218 0.000 2.117 59 D HA -0.187 4.453 4.640 0.000 0.000 0.197 59 D C 2.360 178.517 176.300 -0.238 0.000 0.987 59 D CA 1.752 55.574 54.000 -0.297 0.000 0.829 59 D CB -0.407 40.358 40.800 -0.060 0.000 0.961 59 D HN 0.432 nan 8.370 nan 0.000 0.460 60 L N 0.596 121.737 121.223 -0.138 0.000 2.005 60 L HA -0.132 4.208 4.340 0.000 0.000 0.207 60 L C 2.685 179.482 176.870 -0.122 0.000 1.072 60 L CA 0.934 55.711 54.840 -0.104 0.000 0.744 60 L CB -0.536 41.487 42.059 -0.059 0.000 0.895 60 L HN 0.014 nan 8.230 nan 0.000 0.433 61 V N -2.802 117.037 119.914 -0.126 0.000 2.548 61 V HA -0.156 3.965 4.120 0.000 0.000 0.249 61 V C 2.508 178.514 176.094 -0.147 0.000 1.055 61 V CA 1.789 64.022 62.300 -0.112 0.000 1.065 61 V CB -0.569 31.208 31.823 -0.076 0.000 0.681 61 V HN 0.541 nan 8.190 nan 0.000 0.462 62 S N 0.940 116.478 115.700 -0.270 0.000 2.387 62 S HA -0.092 4.378 4.470 0.000 0.000 0.226 62 S C 1.936 176.422 174.600 -0.191 0.000 1.026 62 S CA 1.401 59.438 58.200 -0.272 0.000 0.972 62 S CB -0.626 62.252 63.200 -0.536 0.000 0.814 62 S HN 0.580 nan 8.310 nan 0.000 0.477 63 L N 0.997 122.104 121.223 -0.194 0.000 2.046 63 L HA 0.237 4.577 4.340 0.000 0.000 0.208 63 L C 1.952 178.772 176.870 -0.084 0.000 1.077 63 L CA 1.675 56.443 54.840 -0.120 0.000 0.747 63 L CB -0.434 41.562 42.059 -0.106 0.000 0.896 63 L HN 0.362 nan 8.230 nan 0.000 0.432 64 L N -1.048 120.125 121.223 -0.083 0.000 2.590 64 L HA 0.184 4.525 4.340 0.000 0.000 0.227 64 L C 0.543 177.383 176.870 -0.050 0.000 1.099 64 L CA 0.205 55.010 54.840 -0.058 0.000 0.872 64 L CB -0.113 41.914 42.059 -0.054 0.000 1.088 64 L HN 0.401 nan 8.230 nan 0.000 0.479 65 N N 0.556 119.221 118.700 -0.057 0.000 2.771 65 N HA -0.155 4.585 4.740 0.000 0.000 0.249 65 N C -1.023 174.468 175.510 -0.031 0.000 1.069 65 N CA 0.224 53.247 53.050 -0.044 0.000 0.688 65 N CB -1.096 37.368 38.487 -0.037 0.000 0.928 65 N HN -0.012 nan 8.380 nan 0.000 0.551 66 V N 0.812 120.707 119.914 -0.032 0.000 2.398 66 V HA 0.440 4.560 4.120 0.000 0.000 0.286 66 V C 0.737 176.831 176.094 -0.000 0.000 1.026 66 V CA -0.580 61.717 62.300 -0.004 0.000 0.868 66 V CB 1.614 33.429 31.823 -0.013 0.000 0.982 66 V HN 0.423 nan 8.190 nan 0.000 0.443 67 S N 3.797 119.510 115.700 0.023 0.000 2.488 67 S HA 0.191 4.661 4.470 0.000 0.000 0.278 67 S C 0.887 175.501 174.600 0.023 0.000 1.259 67 S CA -0.477 57.719 58.200 -0.007 0.000 1.061 67 S CB 1.173 64.347 63.200 -0.044 0.000 0.910 67 S HN 0.473 nan 8.310 nan 0.000 0.491 68 V N 4.748 124.611 119.914 -0.084 0.000 2.535 68 V HA -0.024 4.096 4.120 0.000 0.000 0.246 68 V C 1.906 177.863 176.094 -0.229 0.000 1.045 68 V CA 1.468 63.619 62.300 -0.248 0.000 1.058 68 V CB -0.611 30.916 31.823 -0.493 0.000 0.689 68 V HN 0.766 nan 8.190 nan 0.000 0.461 69 D N 0.175 120.496 120.400 -0.132 0.000 2.158 69 D HA -0.234 4.406 4.640 0.000 0.000 0.197 69 D C 2.084 178.352 176.300 -0.053 0.000 0.995 69 D CA 1.566 55.537 54.000 -0.049 0.000 0.846 69 D CB -0.194 40.584 40.800 -0.037 0.000 0.941 69 D HN 0.590 nan 8.370 nan 0.000 0.456 70 E N -0.771 119.333 120.200 -0.161 0.000 2.147 70 E HA -0.206 4.144 4.350 0.000 0.000 0.199 70 E C 1.206 177.511 176.600 -0.492 0.000 1.005 70 E CA 1.084 57.245 56.400 -0.397 0.000 0.810 70 E CB -0.096 29.206 29.700 -0.662 0.000 0.736 70 E HN 0.321 nan 8.360 nan 0.000 0.460 71 F N -1.870 118.106 119.950 0.044 0.000 2.721 71 F HA 0.164 4.691 4.527 0.000 0.000 0.301 71 F C 1.211 177.273 175.800 0.436 0.000 1.096 71 F CA -0.314 57.794 58.000 0.181 0.000 1.308 71 F CB 0.456 39.544 39.000 0.146 0.000 1.086 71 F HN 0.024 nan 8.300 nan 0.000 0.587 72 F N 0.045 120.085 119.950 0.149 0.000 2.559 72 F HA 0.328 4.855 4.527 0.000 0.000 0.286 72 F C 0.741 176.565 175.800 0.039 0.000 1.108 72 F CA -0.094 57.938 58.000 0.054 0.000 1.436 72 F CB -0.271 38.713 39.000 -0.026 0.000 1.130 72 F HN -0.330 nan 8.300 nan 0.000 0.584 73 L N 0.450 121.803 121.223 0.216 0.000 2.334 73 L HA 0.436 4.776 4.340 0.000 0.000 0.272 73 L C -2.194 174.712 176.870 0.061 0.000 1.020 73 L CA -2.129 52.776 54.840 0.109 0.000 0.812 73 L CB 0.631 42.735 42.059 0.075 0.000 1.264 73 L HN -0.297 nan 8.230 nan 0.000 0.439 74 P HA 0.029 nan 4.420 nan 0.000 0.261 74 P C -0.454 176.845 177.300 -0.001 0.000 1.183 74 P CA -0.112 63.001 63.100 0.021 0.000 0.761 74 P CB 0.512 32.223 31.700 0.019 0.000 0.785 75 A N 3.421 126.230 122.820 -0.019 0.000 2.567 75 A HA 0.414 4.734 4.320 0.000 0.000 0.240 75 A C 0.723 178.291 177.584 -0.026 0.000 1.053 75 A CA 0.909 52.923 52.037 -0.039 0.000 0.755 75 A CB -0.510 18.459 19.000 -0.052 0.000 0.978 75 A HN 0.645 nan 8.150 nan 0.000 0.507 76 S N 0.016 115.698 115.700 -0.029 0.000 2.636 76 S HA 0.475 4.945 4.470 0.000 0.000 0.268 76 S C 0.643 175.228 174.600 -0.025 0.000 1.159 76 S CA 0.202 58.389 58.200 -0.021 0.000 0.815 76 S CB 0.553 63.745 63.200 -0.012 0.000 1.130 76 S HN 1.834 nan 8.310 nan 0.000 0.471 77 S N -0.356 115.332 115.700 -0.019 0.000 2.555 77 S HA -0.037 4.433 4.470 0.000 0.000 0.230 77 S C 1.367 175.955 174.600 -0.019 0.000 0.978 77 S CA 1.246 59.434 58.200 -0.020 0.000 0.934 77 S CB -0.505 62.686 63.200 -0.015 0.000 0.766 77 S HN 0.742 nan 8.310 nan 0.000 0.533 78 Q N 0.623 120.414 119.800 -0.016 0.000 2.403 78 Q HA 0.288 4.628 4.340 0.000 0.000 0.203 78 Q C -0.486 175.502 176.000 -0.019 0.000 0.932 78 Q CA 0.191 55.986 55.803 -0.014 0.000 0.945 78 Q CB 0.363 29.097 28.738 -0.007 0.000 1.045 78 Q HN 0.465 nan 8.270 nan 0.000 0.511 79 V N 1.885 121.782 119.914 -0.028 0.000 2.384 79 V HA 0.300 4.420 4.120 0.000 0.000 0.287 79 V C -0.533 175.531 176.094 -0.051 0.000 1.020 79 V CA -0.723 61.553 62.300 -0.041 0.000 0.850 79 V CB 1.636 33.429 31.823 -0.051 0.000 0.987 79 V HN 0.075 nan 8.190 nan 0.000 0.436 80 K N 3.731 124.101 120.400 -0.050 0.000 2.231 80 K HA 0.336 4.657 4.320 0.000 0.000 0.275 80 K C 0.632 177.190 176.600 -0.070 0.000 1.105 80 K CA -0.084 56.171 56.287 -0.054 0.000 0.931 80 K CB 0.840 33.314 32.500 -0.043 0.000 1.296 80 K HN 0.850 nan 8.250 nan 0.000 0.446 81 S N 1.420 117.067 115.700 -0.088 0.000 2.572 81 S HA -0.036 4.434 4.470 0.000 0.000 0.267 81 S C 1.326 175.880 174.600 -0.076 0.000 1.361 81 S CA -0.233 57.899 58.200 -0.113 0.000 1.009 81 S CB 0.832 63.955 63.200 -0.128 0.000 0.888 81 S HN 0.540 nan 8.310 nan 0.000 0.553 82 T N 1.281 115.797 114.554 -0.064 0.000 2.685 82 T HA -0.189 4.161 4.350 0.000 0.000 0.268 82 T C 1.730 176.410 174.700 -0.033 0.000 1.034 82 T CA 2.113 64.198 62.100 -0.026 0.000 1.149 82 T CB -0.495 68.384 68.868 0.018 0.000 0.860 82 T HN 0.787 nan 8.240 nan 0.000 0.449 83 K N 1.073 121.449 120.400 -0.040 0.000 2.057 83 K HA -0.022 4.298 4.320 0.000 0.000 0.206 83 K C 2.343 178.916 176.600 -0.045 0.000 1.050 83 K CA 1.178 57.443 56.287 -0.037 0.000 0.935 83 K CB -0.173 32.304 32.500 -0.037 0.000 0.715 83 K HN 0.104 nan 8.250 nan 0.000 0.439 84 R N 0.734 121.203 120.500 -0.051 0.000 2.081 84 R HA -0.028 4.312 4.340 0.000 0.000 0.235 84 R C 2.001 178.268 176.300 -0.054 0.000 1.131 84 R CA 1.775 57.843 56.100 -0.053 0.000 0.960 84 R CB -0.222 30.046 30.300 -0.053 0.000 0.856 84 R HN 0.205 nan 8.270 nan 0.000 0.436 85 R N -0.269 120.202 120.500 -0.050 0.000 2.115 85 R HA -0.067 4.273 4.340 0.000 0.000 0.230 85 R C 2.496 178.765 176.300 -0.052 0.000 1.111 85 R CA 1.683 57.754 56.100 -0.048 0.000 0.976 85 R CB -0.247 30.029 30.300 -0.040 0.000 0.870 85 R HN 0.388 nan 8.270 nan 0.000 0.445 86 Q N 0.436 120.207 119.800 -0.048 0.000 2.050 86 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 86 Q C 2.107 178.066 176.000 -0.068 0.000 0.980 86 Q CA 1.379 57.152 55.803 -0.049 0.000 0.840 86 Q CB -0.159 28.556 28.738 -0.039 0.000 0.898 86 Q HN 0.169 nan 8.270 nan 0.000 0.424 87 L N 1.264 122.444 121.223 -0.073 0.000 1.989 87 L HA -0.229 4.111 4.340 0.000 0.000 0.211 87 L C 1.749 178.537 176.870 -0.137 0.000 1.071 87 L CA 1.968 56.748 54.840 -0.099 0.000 0.749 87 L CB -0.505 41.505 42.059 -0.083 0.000 0.890 87 L HN 0.182 nan 8.230 nan 0.000 0.431 88 E N -0.510 119.624 120.200 -0.110 0.000 2.085 88 E HA -0.228 4.122 4.350 0.000 0.000 0.194 88 E C 1.968 178.492 176.600 -0.126 0.000 0.994 88 E CA 1.213 57.543 56.400 -0.117 0.000 0.801 88 E CB -0.214 29.438 29.700 -0.080 0.000 0.743 88 E HN 0.561 nan 8.360 nan 0.000 0.453 89 N N 0.950 119.590 118.700 -0.099 0.000 2.104 89 N HA -0.174 4.566 4.740 0.000 0.000 0.190 89 N C 1.562 177.002 175.510 -0.116 0.000 1.024 89 N CA 1.086 54.084 53.050 -0.086 0.000 0.853 89 N CB -0.131 38.320 38.487 -0.060 0.000 1.008 89 N HN 0.130 nan 8.380 nan 0.000 0.424 90 K N 0.633 120.942 120.400 -0.151 0.000 2.097 90 K HA -0.048 4.272 4.320 0.000 0.000 0.206 90 K C 1.826 178.172 176.600 -0.425 0.000 1.049 90 K CA 0.938 57.105 56.287 -0.199 0.000 0.933 90 K CB -0.068 32.328 32.500 -0.174 0.000 0.717 90 K HN 0.370 nan 8.250 nan 0.000 0.442 91 I N -2.571 117.667 120.570 -0.553 0.000 3.883 91 I HA 0.052 4.222 4.170 0.000 0.000 0.326 91 I C 0.762 176.632 176.117 -0.410 0.000 1.283 91 I CA 0.165 60.874 61.300 -0.985 0.000 1.161 91 I CB 0.145 37.575 38.000 -0.949 0.000 1.012 91 I HN -0.140 nan 8.210 nan 0.000 0.421 92 D N 2.775 123.053 120.400 -0.202 0.000 2.133 92 D HA -0.212 4.428 4.640 0.000 0.000 0.192 92 D C 1.253 177.566 176.300 0.021 0.000 1.001 92 D CA 1.616 55.577 54.000 -0.065 0.000 0.844 92 D CB -0.116 40.658 40.800 -0.044 0.000 0.944 92 D HN 0.440 nan 8.370 nan 0.000 0.447 93 N N -0.579 118.174 118.700 0.089 0.000 2.322 93 N HA 0.014 4.754 4.740 0.000 0.000 0.194 93 N C -0.336 175.348 175.510 0.290 0.000 1.126 93 N CA -0.144 53.001 53.050 0.159 0.000 0.845 93 N CB -0.016 38.553 38.487 0.137 0.000 0.976 93 N HN 0.008 nan 8.380 nan 0.000 0.475 94 F N 1.307 121.255 119.950 -0.003 0.000 2.518 94 F HA 0.071 4.598 4.527 0.000 0.000 0.359 94 F C 1.848 177.647 175.800 -0.003 0.000 1.118 94 F CA -1.091 56.907 58.000 -0.003 0.000 1.287 94 F CB 0.035 39.033 39.000 -0.004 0.000 1.132 94 F HN -0.101 nan 8.300 nan 0.000 0.587 95 T N -0.891 113.706 114.554 0.072 0.000 2.732 95 T HA 0.108 4.458 4.350 0.000 0.000 0.287 95 T C 0.936 175.664 174.700 0.047 0.000 0.993 95 T CA -0.629 61.489 62.100 0.030 0.000 0.966 95 T CB 0.713 69.562 68.868 -0.031 0.000 1.047 95 T HN 0.474 nan 8.240 nan 0.000 0.527 96 D N 0.389 120.806 120.400 0.028 0.000 2.149 96 D HA 0.037 4.677 4.640 0.000 0.000 0.201 96 D C 2.357 178.666 176.300 0.016 0.000 0.972 96 D CA 1.432 55.451 54.000 0.030 0.000 0.835 96 D CB -0.750 40.062 40.800 0.020 0.000 0.966 96 D HN 0.715 nan 8.370 nan 0.000 0.476 97 A N 1.372 124.186 122.820 -0.009 0.000 1.933 97 A HA -0.177 4.143 4.320 0.000 0.000 0.218 97 A C 1.783 179.345 177.584 -0.038 0.000 1.175 97 A CA 1.463 53.486 52.037 -0.023 0.000 0.628 97 A CB -0.260 18.718 19.000 -0.037 0.000 0.814 97 A HN 0.037 nan 8.150 nan 0.000 0.444 98 D N -0.077 120.278 120.400 -0.075 0.000 2.097 98 D HA -0.124 4.516 4.640 0.000 0.000 0.195 98 D C 1.736 178.066 176.300 0.050 0.000 0.989 98 D CA 0.968 54.889 54.000 -0.131 0.000 0.827 98 D CB -0.318 40.224 40.800 -0.430 0.000 0.966 98 D HN 0.256 nan 8.370 nan 0.000 0.456 99 L N 1.065 122.356 121.223 0.113 0.000 2.131 99 L HA -0.113 4.227 4.340 0.000 0.000 0.210 99 L C 2.645 179.560 176.870 0.074 0.000 1.092 99 L CA 0.990 55.911 54.840 0.135 0.000 0.759 99 L CB -1.187 40.940 42.059 0.113 0.000 0.903 99 L HN 0.022 nan 8.230 nan 0.000 0.435 100 V N -2.146 117.792 119.914 0.041 0.000 2.515 100 V HA -0.126 3.994 4.120 0.000 0.000 0.250 100 V C 1.684 177.792 176.094 0.024 0.000 1.058 100 V CA 0.332 62.648 62.300 0.025 0.000 1.064 100 V CB -0.419 31.411 31.823 0.012 0.000 0.675 100 V HN 0.144 nan 8.190 nan 0.000 0.461 104 S N 0.242 115.953 115.700 0.019 0.000 2.370 104 S HA -0.121 4.349 4.470 0.000 0.000 0.226 104 S C 1.910 176.518 174.600 0.013 0.000 1.033 104 S CA 1.656 59.864 58.200 0.013 0.000 1.011 104 S CB -0.154 63.053 63.200 0.012 0.000 0.852 104 S HN 0.285 nan 8.310 nan 0.000 0.457 105 V N 1.396 121.320 119.914 0.017 0.000 2.548 105 V HA 0.110 4.230 4.120 0.000 0.000 0.249 105 V C 2.509 178.610 176.094 0.012 0.000 1.055 105 V CA 1.703 64.012 62.300 0.015 0.000 1.065 105 V CB -0.903 30.933 31.823 0.021 0.000 0.681 105 V HN 0.579 nan 8.190 nan 0.000 0.462 106 A N -0.269 122.558 122.820 0.012 0.000 1.902 106 A HA -0.214 4.106 4.320 0.000 0.000 0.217 106 A C 1.932 179.518 177.584 0.004 0.000 1.181 106 A CA 1.962 54.003 52.037 0.007 0.000 0.623 106 A CB -0.686 18.317 19.000 0.006 0.000 0.818 106 A HN 0.604 nan 8.150 nan 0.000 0.443 107 D N -0.234 120.169 120.400 0.006 0.000 2.117 107 D HA -0.082 4.558 4.640 0.000 0.000 0.197 107 D C 2.071 178.373 176.300 0.003 0.000 0.987 107 D CA 1.471 55.474 54.000 0.004 0.000 0.829 107 D CB -0.755 40.048 40.800 0.005 0.000 0.961 107 D HN 0.438 nan 8.370 nan 0.000 0.460 108 G N 0.719 109.521 108.800 0.004 0.000 2.422 108 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 108 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 108 G C 1.804 176.705 174.900 0.003 0.000 1.146 108 G CA 0.206 45.309 45.100 0.004 0.000 0.769 108 G HN 0.259 nan 8.290 nan 0.000 0.547 109 I N 0.203 120.775 120.570 0.002 0.000 2.252 109 I HA -0.150 4.021 4.170 0.000 0.000 0.245 109 I C 2.769 178.886 176.117 -0.001 0.000 1.102 109 I CA 0.424 61.725 61.300 0.001 0.000 1.385 109 I CB -0.179 37.821 38.000 -0.000 0.000 1.064 109 I HN 0.034 nan 8.210 nan 0.000 0.414 110 V N 1.080 120.994 119.914 -0.001 0.000 2.233 110 V HA -0.313 3.807 4.120 0.000 0.000 0.247 110 V C 2.446 178.539 176.094 -0.001 0.000 1.050 110 V CA 1.874 64.174 62.300 -0.001 0.000 1.010 110 V CB -0.729 31.093 31.823 -0.001 0.000 0.637 110 V HN 0.375 nan 8.190 nan 0.000 0.444 111 K N 0.170 120.570 120.400 0.000 0.000 2.152 111 K HA -0.179 4.141 4.320 0.000 0.000 0.206 111 K C 2.445 179.045 176.600 0.000 0.000 1.048 111 K CA 1.610 57.898 56.287 0.000 0.000 0.933 111 K CB -0.521 31.979 32.500 0.001 0.000 0.721 111 K HN 0.493 nan 8.250 nan 0.000 0.447 112 S N 1.571 117.271 115.700 0.000 0.000 2.387 112 S HA -0.174 4.296 4.470 0.000 0.000 0.230 112 S C 1.771 176.371 174.600 -0.001 0.000 1.035 112 S CA 1.426 59.626 58.200 0.000 0.000 1.014 112 S CB -0.027 63.173 63.200 0.000 0.000 0.836 112 S HN 0.262 nan 8.310 nan 0.000 0.466 113 K N 0.161 120.561 120.400 -0.001 0.000 2.211 113 K HA -0.026 4.294 4.320 0.000 0.000 0.203 113 K C 1.872 178.472 176.600 -0.001 0.000 1.050 113 K CA 1.438 57.724 56.287 -0.002 0.000 0.945 113 K CB -0.104 32.395 32.500 -0.002 0.000 0.732 113 K HN 0.533 nan 8.250 nan 0.000 0.451 114 E N 0.209 120.409 120.200 -0.001 0.000 2.481 114 E HA 0.003 4.353 4.350 0.000 0.000 0.195 114 E C 0.163 176.763 176.600 -0.000 0.000 1.047 114 E CA -0.003 56.397 56.400 -0.001 0.000 0.867 114 E CB 0.509 30.209 29.700 -0.001 0.000 0.858 114 E HN -0.046 nan 8.360 nan 0.000 0.513 115 V N 0.000 119.914 119.914 -0.000 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 115 V CB 0.000 31.823 31.823 0.000 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556