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 3mm0_1_E DATA FIRST_RESID 4 DATA SEQUENCE cSLTGKWTND LGSNMTIGAV NSRGEFTGTY ITAVADNPGN ITLSPLLGIQ DATA SEQUENCE HXXKRASQPT FGFTVNWKFS ESTTVFTGQc FIXXNGKEVL KTMWLLRSSV DATA SEQUENCE NDIGDDWKAT RVGYNIFTRL 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.124 174.090 0.057 0.000 1.270 4 c CA 0.000 56.371 56.329 0.070 0.000 1.963 4 c CB 0.000 42.549 42.510 0.066 0.000 2.134 5 S N 2.708 118.451 115.700 0.071 0.000 2.478 5 S HA 0.600 5.070 4.470 0.000 0.000 0.312 5 S C 0.610 175.269 174.600 0.099 0.000 1.094 5 S CA -0.500 57.723 58.200 0.039 0.000 1.081 5 S CB 1.090 64.301 63.200 0.019 0.000 1.007 5 S HN 0.653 nan 8.310 nan 0.000 0.475 6 L N 4.225 125.418 121.223 -0.049 0.000 2.156 6 L HA 0.117 4.457 4.340 0.000 0.000 0.208 6 L C 1.217 178.109 176.870 0.037 0.000 1.095 6 L CA 1.322 56.063 54.840 -0.165 0.000 0.770 6 L CB -0.648 40.966 42.059 -0.742 0.000 0.914 6 L HN 0.635 nan 8.230 nan 0.000 0.439 7 T N 0.833 115.371 114.554 -0.026 0.000 2.778 7 T HA 0.423 4.773 4.350 0.000 0.000 0.282 7 T C 0.451 175.169 174.700 0.030 0.000 0.983 7 T CA 0.729 62.829 62.100 -0.000 0.000 1.193 7 T CB -0.355 68.504 68.868 -0.014 0.000 0.938 7 T HN 0.598 nan 8.240 nan 0.000 0.523 8 G N 2.632 111.453 108.800 0.035 0.000 2.350 8 G HA2 0.336 4.296 3.960 0.000 0.000 0.282 8 G HA3 0.336 4.296 3.960 0.000 0.000 0.282 8 G C -1.817 172.998 174.900 -0.142 0.000 1.314 8 G CA -1.107 43.915 45.100 -0.130 0.000 0.915 8 G HN 0.568 nan 8.290 nan 0.000 0.499 9 K N -0.990 119.175 120.400 -0.392 0.000 2.203 9 K HA 0.789 5.109 4.320 0.000 0.000 0.251 9 K C -1.596 174.700 176.600 -0.506 0.000 0.944 9 K CA -0.349 55.792 56.287 -0.244 0.000 0.829 9 K CB 1.620 34.031 32.500 -0.149 0.000 1.125 9 K HN 0.525 nan 8.250 nan 0.000 0.430 10 W N 0.143 121.430 121.300 -0.021 0.000 3.439 10 W HA 0.331 4.991 4.660 0.000 0.000 0.323 10 W C -0.295 176.292 176.519 0.113 0.000 1.174 10 W CA -0.699 56.688 57.345 0.071 0.000 1.224 10 W CB 1.581 31.104 29.460 0.105 0.000 1.348 10 W HN 0.365 nan 8.180 nan 0.000 0.498 11 T N 1.997 116.726 114.554 0.292 0.000 2.936 11 T HA 0.678 5.028 4.350 0.000 0.000 0.282 11 T C -0.359 174.401 174.700 0.099 0.000 1.003 11 T CA -0.280 61.914 62.100 0.156 0.000 1.005 11 T CB 0.791 69.696 68.868 0.062 0.000 1.097 11 T HN 0.567 nan 8.240 nan 0.000 0.532 12 N N -0.090 118.546 118.700 -0.105 0.000 2.902 12 N HA 0.290 5.030 4.740 0.000 0.000 0.268 12 N C 0.238 175.666 175.510 -0.137 0.000 1.450 12 N CA -0.570 52.308 53.050 -0.287 0.000 0.819 12 N CB 0.465 38.394 38.487 -0.930 0.000 1.540 12 N HN 0.601 nan 8.380 nan 0.000 0.545 13 D N -0.771 119.563 120.400 -0.109 0.000 2.392 13 D HA -0.077 4.563 4.640 0.000 0.000 0.228 13 D C 0.470 176.762 176.300 -0.013 0.000 1.003 13 D CA 0.466 54.454 54.000 -0.019 0.000 0.917 13 D CB 0.060 40.882 40.800 0.037 0.000 0.890 13 D HN 0.285 nan 8.370 nan 0.000 0.532 14 L N -0.638 120.564 121.223 -0.036 0.000 2.638 14 L HA 0.324 4.664 4.340 0.000 0.000 0.232 14 L C 1.993 178.853 176.870 -0.016 0.000 1.099 14 L CA 0.930 55.763 54.840 -0.012 0.000 0.883 14 L CB 0.311 42.373 42.059 0.005 0.000 1.136 14 L HN 0.364 nan 8.230 nan 0.000 0.492 15 G N -1.610 107.171 108.800 -0.033 0.000 2.259 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 15 G C 0.650 175.527 174.900 -0.039 0.000 1.001 15 G CA 0.280 45.363 45.100 -0.028 0.000 0.627 15 G HN 0.263 nan 8.290 nan 0.000 0.501 16 S N 1.321 116.992 115.700 -0.049 0.000 2.563 16 S HA 0.434 4.904 4.470 0.000 0.000 0.269 16 S C 0.339 174.873 174.600 -0.111 0.000 1.364 16 S CA 0.385 58.533 58.200 -0.086 0.000 1.010 16 S CB 0.520 63.681 63.200 -0.065 0.000 0.877 16 S HN 0.617 nan 8.310 nan 0.000 0.549 17 N N 0.364 118.952 118.700 -0.188 0.000 2.455 17 N HA 0.715 5.456 4.740 0.000 0.000 0.278 17 N C -0.968 174.413 175.510 -0.215 0.000 1.291 17 N CA -0.595 52.394 53.050 -0.103 0.000 0.780 17 N CB 1.926 40.390 38.487 -0.039 0.000 1.520 17 N HN 0.681 nan 8.380 nan 0.000 0.486 18 M N -1.702 117.876 119.600 -0.036 0.000 2.732 18 M HA 0.543 5.023 4.480 0.000 0.000 0.272 18 M C -1.685 174.658 176.300 0.072 0.000 1.203 18 M CA -0.613 54.674 55.300 -0.021 0.000 0.841 18 M CB 2.321 34.897 32.600 -0.041 0.000 1.685 18 M HN 0.176 nan 8.290 nan 0.000 0.492 19 T N 1.889 116.465 114.554 0.036 0.000 3.031 19 T HA 0.657 5.007 4.350 0.000 0.000 0.305 19 T C -1.014 173.688 174.700 0.003 0.000 0.985 19 T CA -0.390 61.736 62.100 0.043 0.000 1.008 19 T CB 1.000 69.880 68.868 0.020 0.000 1.005 19 T HN 0.562 nan 8.240 nan 0.000 0.444 20 I N 2.509 123.078 120.570 -0.002 0.000 2.385 20 I HA 0.567 4.737 4.170 0.000 0.000 0.294 20 I C 1.265 177.383 176.117 0.000 0.000 0.988 20 I CA -0.069 61.207 61.300 -0.040 0.000 1.265 20 I CB 1.346 39.227 38.000 -0.198 0.000 1.388 20 I HN 0.736 nan 8.210 nan 0.000 0.480 21 G N 3.582 112.396 108.800 0.024 0.000 2.516 21 G HA2 0.499 4.459 3.960 0.000 0.000 0.276 21 G HA3 0.499 4.459 3.960 0.000 0.000 0.276 21 G C -0.173 174.743 174.900 0.027 0.000 1.390 21 G CA -0.477 44.636 45.100 0.022 0.000 1.050 21 G HN 0.882 nan 8.290 nan 0.000 0.519 22 A N -1.205 121.628 122.820 0.022 0.000 2.583 22 A HA 0.254 4.574 4.320 0.000 0.000 0.249 22 A C 0.536 178.152 177.584 0.053 0.000 1.035 22 A CA 0.113 52.165 52.037 0.024 0.000 0.777 22 A CB 0.019 19.029 19.000 0.017 0.000 0.942 22 A HN 1.396 nan 8.150 nan 0.000 0.516 23 V N 5.856 125.799 119.914 0.049 0.000 2.352 23 V HA 0.172 4.292 4.120 0.000 0.000 0.253 23 V C 0.677 176.811 176.094 0.066 0.000 1.083 23 V CA -0.373 61.980 62.300 0.088 0.000 0.993 23 V CB -0.950 30.901 31.823 0.046 0.000 1.111 23 V HN 1.113 nan 8.190 nan 0.000 0.490 24 N N 4.737 123.474 118.700 0.063 0.000 2.235 24 N HA -0.007 4.733 4.740 0.000 0.000 0.231 24 N C 1.484 177.012 175.510 0.030 0.000 1.330 24 N CA 0.612 53.682 53.050 0.034 0.000 0.898 24 N CB 0.276 38.775 38.487 0.019 0.000 1.151 24 N HN 0.563 nan 8.380 nan 0.000 0.472 25 S N -0.180 115.530 115.700 0.018 0.000 2.365 25 S HA -0.225 4.245 4.470 0.000 0.000 0.225 25 S C 1.319 175.929 174.600 0.016 0.000 1.039 25 S CA 1.026 59.235 58.200 0.016 0.000 1.033 25 S CB -0.487 62.719 63.200 0.010 0.000 0.887 25 S HN 0.650 nan 8.310 nan 0.000 0.447 26 R N 1.256 121.761 120.500 0.008 0.000 2.547 26 R HA 0.303 4.643 4.340 0.000 0.000 0.258 26 R C 1.444 177.744 176.300 0.000 0.000 1.115 26 R CA 0.346 56.446 56.100 -0.001 0.000 1.152 26 R CB -0.513 29.779 30.300 -0.012 0.000 1.221 26 R HN 0.672 nan 8.270 nan 0.000 0.539 27 G N 1.109 109.926 108.800 0.028 0.000 2.196 27 G HA2 -0.348 3.612 3.960 0.000 0.000 0.268 27 G HA3 -0.348 3.612 3.960 0.000 0.000 0.268 27 G C -0.092 174.866 174.900 0.098 0.000 0.975 27 G CA 0.216 45.356 45.100 0.067 0.000 0.648 27 G HN 0.460 nan 8.290 nan 0.000 0.538 28 E N 0.203 120.415 120.200 0.020 0.000 2.290 28 E HA 0.509 4.859 4.350 0.000 0.000 0.277 28 E C 0.474 177.077 176.600 0.004 0.000 1.035 28 E CA -0.264 56.095 56.400 -0.069 0.000 0.873 28 E CB 0.276 29.921 29.700 -0.091 0.000 1.029 28 E HN 0.533 nan 8.360 nan 0.000 0.419 29 F N 0.126 120.051 119.950 -0.043 0.000 2.661 29 F HA 0.807 5.334 4.527 0.000 0.000 0.347 29 F C -0.040 175.716 175.800 -0.072 0.000 1.086 29 F CA -0.915 57.046 58.000 -0.066 0.000 1.016 29 F CB 1.459 40.396 39.000 -0.105 0.000 1.368 29 F HN 0.196 nan 8.300 nan 0.000 0.505 30 T N -1.164 113.509 114.554 0.198 0.000 2.843 30 T HA 0.766 5.116 4.350 0.000 0.000 0.302 30 T C -0.735 174.016 174.700 0.084 0.000 1.232 30 T CA -0.042 62.094 62.100 0.060 0.000 1.009 30 T CB 1.412 70.289 68.868 0.014 0.000 1.254 30 T HN 1.647 nan 8.240 nan 0.000 0.504 31 G N 0.732 109.548 108.800 0.027 0.000 2.317 31 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 31 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 31 G C -0.897 174.015 174.900 0.021 0.000 1.287 31 G CA 0.125 45.232 45.100 0.012 0.000 0.850 31 G HN 1.181 nan 8.290 nan 0.000 0.515 32 T N -2.821 111.757 114.554 0.042 0.000 2.896 32 T HA 0.736 5.087 4.350 0.000 0.000 0.297 32 T C -1.656 173.139 174.700 0.158 0.000 1.108 32 T CA -0.779 61.378 62.100 0.094 0.000 1.004 32 T CB 2.488 71.404 68.868 0.080 0.000 1.159 32 T HN 1.465 nan 8.240 nan 0.000 0.499 33 Y N 1.461 121.812 120.300 0.084 0.000 2.362 33 Y HA 0.569 5.119 4.550 0.000 0.000 0.326 33 Y C -1.401 174.647 175.900 0.246 0.000 1.083 33 Y CA -1.487 56.706 58.100 0.154 0.000 1.073 33 Y CB 1.184 39.746 38.460 0.171 0.000 1.211 33 Y HN 0.863 nan 8.280 nan 0.000 0.433 34 I N 3.692 124.291 120.570 0.049 0.000 2.371 34 I HA 0.399 4.569 4.170 0.000 0.000 0.282 34 I C 0.271 176.414 176.117 0.044 0.000 1.031 34 I CA -0.756 60.630 61.300 0.144 0.000 1.180 34 I CB 1.286 39.328 38.000 0.070 0.000 1.336 34 I HN 0.532 nan 8.210 nan 0.000 0.467 35 T N 3.837 118.593 114.554 0.336 0.000 2.932 35 T HA 0.304 4.654 4.350 0.000 0.000 0.312 35 T C 1.253 175.997 174.700 0.073 0.000 1.071 35 T CA 0.366 62.639 62.100 0.288 0.000 1.128 35 T CB 0.970 70.037 68.868 0.332 0.000 0.984 35 T HN 0.816 nan 8.240 nan 0.000 0.549 36 A N 3.998 126.839 122.820 0.036 0.000 2.218 36 A HA 0.475 4.795 4.320 0.000 0.000 0.209 36 A C 0.727 178.294 177.584 -0.028 0.000 1.168 36 A CA 0.156 52.188 52.037 -0.010 0.000 0.804 36 A CB 0.209 19.203 19.000 -0.011 0.000 0.834 36 A HN 0.688 nan 8.150 nan 0.000 0.482 37 V N -2.030 117.869 119.914 -0.025 0.000 3.178 37 V HA 0.753 4.873 4.120 0.000 0.000 0.302 37 V C -1.119 174.922 176.094 -0.088 0.000 1.262 37 V CA 0.036 62.305 62.300 -0.051 0.000 1.030 37 V CB 2.089 33.897 31.823 -0.026 0.000 1.074 37 V HN 0.944 nan 8.190 nan 0.000 0.438 38 A N 2.558 125.322 122.820 -0.094 0.000 2.564 38 A HA 0.562 4.882 4.320 0.000 0.000 0.291 38 A C 0.074 177.617 177.584 -0.069 0.000 1.102 38 A CA 0.087 52.063 52.037 -0.101 0.000 0.660 38 A CB 1.058 20.011 19.000 -0.079 0.000 1.283 38 A HN 0.740 nan 8.150 nan 0.000 0.430 39 D N 0.409 120.775 120.400 -0.058 0.000 2.117 39 D HA -0.070 4.570 4.640 0.000 0.000 0.198 39 D C -0.276 176.011 176.300 -0.022 0.000 0.982 39 D CA 1.190 55.169 54.000 -0.035 0.000 0.828 39 D CB 0.145 40.923 40.800 -0.036 0.000 0.967 39 D HN 0.434 nan 8.370 nan 0.000 0.464 40 N N 0.984 119.681 118.700 -0.006 0.000 2.804 40 N HA 0.123 4.863 4.740 0.000 0.000 0.251 40 N C -1.948 173.505 175.510 -0.095 0.000 1.250 40 N CA -1.035 52.001 53.050 -0.023 0.000 0.820 40 N CB 2.218 40.714 38.487 0.015 0.000 1.156 40 N HN -0.014 nan 8.380 nan 0.000 0.512 41 P HA -0.117 nan 4.420 nan 0.000 0.219 41 P C 1.429 178.613 177.300 -0.194 0.000 1.146 41 P CA 0.963 63.961 63.100 -0.170 0.000 0.808 41 P CB 0.290 31.925 31.700 -0.108 0.000 0.779 42 G N 0.022 108.742 108.800 -0.134 0.000 2.470 42 G HA2 -0.224 3.737 3.960 0.000 0.000 0.220 42 G HA3 -0.224 3.737 3.960 0.000 0.000 0.220 42 G C 1.416 176.225 174.900 -0.152 0.000 1.121 42 G CA 0.477 45.507 45.100 -0.117 0.000 0.766 42 G HN 0.264 nan 8.290 nan 0.000 0.553 43 N N 0.042 118.612 118.700 -0.216 0.000 2.392 43 N HA 0.113 4.853 4.740 0.000 0.000 0.177 43 N C 0.871 176.078 175.510 -0.505 0.000 1.066 43 N CA -0.268 52.655 53.050 -0.213 0.000 0.895 43 N CB 0.350 38.823 38.487 -0.025 0.000 0.988 43 N HN 0.271 nan 8.380 nan 0.000 0.457 44 I N 2.211 122.236 120.570 -0.910 0.000 2.989 44 I HA -0.164 4.007 4.170 0.000 0.000 0.311 44 I C 0.203 176.008 176.117 -0.521 0.000 1.221 44 I CA 0.856 61.373 61.300 -1.306 0.000 1.449 44 I CB -0.019 37.564 38.000 -0.695 0.000 1.325 44 I HN 0.118 nan 8.210 nan 0.000 0.557 45 T N 4.936 119.379 114.554 -0.185 0.000 2.894 45 T HA 0.269 4.619 4.350 0.000 0.000 0.309 45 T C -0.326 174.564 174.700 0.317 0.000 1.208 45 T CA -1.015 61.164 62.100 0.131 0.000 1.016 45 T CB 1.549 70.520 68.868 0.172 0.000 1.192 45 T HN 0.383 nan 8.240 nan 0.000 0.491 46 L N 2.855 124.208 121.223 0.216 0.000 2.776 46 L HA 0.121 4.461 4.340 0.000 0.000 0.283 46 L C -0.446 176.587 176.870 0.273 0.000 1.194 46 L CA 1.243 56.217 54.840 0.223 0.000 0.947 46 L CB -0.836 41.304 42.059 0.134 0.000 1.255 46 L HN 0.940 nan 8.230 nan 0.000 0.481 47 S N 6.856 122.758 115.700 0.337 0.000 2.532 47 S HA 0.712 5.182 4.470 0.000 0.000 0.301 47 S C -2.413 172.275 174.600 0.146 0.000 1.083 47 S CA -1.022 57.333 58.200 0.257 0.000 1.025 47 S CB 2.193 65.606 63.200 0.354 0.000 1.056 47 S HN 0.555 nan 8.310 nan 0.000 0.494 48 P HA 0.478 nan 4.420 nan 0.000 0.278 48 P C -1.120 176.157 177.300 -0.037 0.000 1.258 48 P CA -0.766 62.344 63.100 0.016 0.000 0.811 48 P CB 0.644 32.343 31.700 -0.002 0.000 1.063 49 L N 1.586 122.797 121.223 -0.020 0.000 2.422 49 L HA 0.719 5.060 4.340 0.000 0.000 0.264 49 L C -2.077 174.771 176.870 -0.037 0.000 0.984 49 L CA -0.981 53.849 54.840 -0.016 0.000 0.819 49 L CB 2.228 44.263 42.059 -0.039 0.000 1.330 49 L HN 0.318 nan 8.230 nan 0.000 0.410 50 L N 4.129 125.322 121.223 -0.049 0.000 2.614 50 L HA 0.815 5.155 4.340 0.000 0.000 0.264 50 L C -0.964 175.733 176.870 -0.288 0.000 0.940 50 L CA 0.339 55.071 54.840 -0.180 0.000 0.903 50 L CB 1.553 43.535 42.059 -0.129 0.000 1.306 50 L HN 1.003 nan 8.230 nan 0.000 0.410 51 G N 4.553 112.888 108.800 -0.775 0.000 2.634 51 G HA2 0.661 4.621 3.960 0.000 0.000 0.309 51 G HA3 0.661 4.621 3.960 0.000 0.000 0.309 51 G C -1.843 172.408 174.900 -1.081 0.000 1.299 51 G CA -0.543 44.036 45.100 -0.869 0.000 0.798 51 G HN 0.479 nan 8.290 nan 0.000 0.490 52 I N 0.190 120.524 120.570 -0.392 0.000 2.656 52 I HA 0.480 4.650 4.170 0.000 0.000 0.292 52 I C -0.617 175.737 176.117 0.396 0.000 1.144 52 I CA -0.849 60.446 61.300 -0.007 0.000 1.038 52 I CB 2.449 40.411 38.000 -0.063 0.000 1.244 52 I HN 0.781 nan 8.210 nan 0.000 0.420 53 Q N 4.339 124.364 119.800 0.375 0.000 2.413 53 Q HA 0.551 4.891 4.340 0.000 0.000 0.276 53 Q C -1.180 174.897 176.000 0.128 0.000 1.099 53 Q CA -0.899 55.098 55.803 0.324 0.000 0.814 53 Q CB 2.247 31.159 28.738 0.291 0.000 1.379 53 Q HN 0.572 nan 8.270 nan 0.000 0.436 58 R N 1.518 122.073 120.500 0.090 0.000 2.159 58 R HA -0.133 4.207 4.340 0.000 0.000 0.249 58 R C 1.104 177.436 176.300 0.053 0.000 1.136 58 R CA 1.783 57.924 56.100 0.068 0.000 0.951 58 R CB -0.653 29.691 30.300 0.074 0.000 0.876 58 R HN 0.213 nan 8.270 nan 0.000 0.440 59 A N 0.415 123.273 122.820 0.062 0.000 2.445 59 A HA 0.075 4.395 4.320 0.000 0.000 0.242 59 A C 1.412 179.008 177.584 0.021 0.000 1.075 59 A CA 0.573 52.626 52.037 0.026 0.000 0.777 59 A CB 0.723 19.725 19.000 0.003 0.000 1.013 59 A HN 0.390 nan 8.150 nan 0.000 0.493 60 S N 1.226 116.929 115.700 0.005 0.000 2.387 60 S HA -0.087 4.383 4.470 0.000 0.000 0.226 60 S C 0.729 175.325 174.600 -0.007 0.000 1.026 60 S CA 1.436 59.640 58.200 0.007 0.000 0.972 60 S CB -0.170 63.035 63.200 0.008 0.000 0.814 60 S HN 0.707 nan 8.310 nan 0.000 0.477 61 Q N 2.074 121.847 119.800 -0.046 0.000 2.849 61 Q HA 0.387 4.727 4.340 0.000 0.000 0.289 61 Q C -2.836 173.082 176.000 -0.136 0.000 1.012 61 Q CA -2.061 53.667 55.803 -0.125 0.000 0.899 61 Q CB 1.412 30.023 28.738 -0.211 0.000 1.235 61 Q HN 0.386 nan 8.270 nan 0.000 0.457 62 P HA -0.042 nan 4.420 nan 0.000 0.264 62 P C -0.062 177.285 177.300 0.079 0.000 1.193 62 P CA 0.436 63.575 63.100 0.064 0.000 0.763 62 P CB 0.655 32.439 31.700 0.141 0.000 0.810 63 T N 3.961 118.545 114.554 0.050 0.000 2.919 63 T HA 0.474 4.824 4.350 0.000 0.000 0.302 63 T C -0.084 174.751 174.700 0.225 0.000 1.031 63 T CA 0.420 62.528 62.100 0.014 0.000 1.127 63 T CB -0.438 68.421 68.868 -0.014 0.000 0.952 63 T HN 0.299 nan 8.240 nan 0.000 0.540 64 F N -0.183 119.844 119.950 0.127 0.000 2.754 64 F HA 0.875 5.402 4.527 0.000 0.000 0.320 64 F C -0.218 175.700 175.800 0.197 0.000 1.156 64 F CA -1.320 56.792 58.000 0.187 0.000 0.950 64 F CB 1.183 40.277 39.000 0.157 0.000 1.388 64 F HN 0.732 nan 8.300 nan 0.000 0.485 65 G N 0.332 109.485 108.800 0.589 0.000 2.755 65 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 65 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 65 G C -2.149 173.080 174.900 0.549 0.000 1.441 65 G CA -0.777 44.568 45.100 0.409 0.000 0.964 65 G HN 1.118 nan 8.290 nan 0.000 0.540 66 F N -0.953 119.210 119.950 0.354 0.000 2.640 66 F HA 0.902 5.430 4.527 0.000 0.000 0.324 66 F C -0.291 175.565 175.800 0.093 0.000 1.077 66 F CA -1.298 56.800 58.000 0.163 0.000 0.965 66 F CB 1.721 40.874 39.000 0.255 0.000 1.351 66 F HN 0.389 nan 8.300 nan 0.000 0.487 67 T N 1.715 116.371 114.554 0.170 0.000 2.792 67 T HA 0.606 4.956 4.350 0.000 0.000 0.280 67 T C -0.984 173.707 174.700 -0.015 0.000 0.990 67 T CA -0.562 61.533 62.100 -0.007 0.000 0.960 67 T CB 1.528 70.359 68.868 -0.062 0.000 0.939 67 T HN 0.551 nan 8.240 nan 0.000 0.439 68 V N 4.541 124.322 119.914 -0.221 0.000 2.417 68 V HA 0.449 4.570 4.120 0.000 0.000 0.291 68 V C 0.338 175.961 176.094 -0.784 0.000 1.024 68 V CA -1.098 60.897 62.300 -0.509 0.000 0.861 68 V CB 1.512 32.793 31.823 -0.903 0.000 0.985 68 V HN 0.810 nan 8.190 nan 0.000 0.436 69 N N 4.634 123.001 118.700 -0.554 0.000 2.678 69 N HA 0.177 4.917 4.740 0.000 0.000 0.231 69 N C -0.658 174.639 175.510 -0.355 0.000 1.038 69 N CA -0.514 52.286 53.050 -0.417 0.000 0.932 69 N CB 0.561 38.928 38.487 -0.200 0.000 1.176 69 N HN 0.726 nan 8.380 nan 0.000 0.511 70 W N 3.636 124.815 121.300 -0.202 0.000 2.591 70 W HA 0.045 4.705 4.660 0.000 0.000 0.330 70 W C 1.483 177.802 176.519 -0.332 0.000 1.435 70 W CA -0.802 56.308 57.345 -0.391 0.000 1.350 70 W CB 0.634 29.698 29.460 -0.659 0.000 1.434 70 W HN 0.376 nan 8.180 nan 0.000 0.553 71 K N 2.341 122.798 120.400 0.094 0.000 2.504 71 K HA -0.069 4.251 4.320 0.000 0.000 0.195 71 K C 0.839 177.541 176.600 0.171 0.000 1.036 71 K CA 0.819 57.185 56.287 0.132 0.000 0.984 71 K CB -0.145 32.478 32.500 0.206 0.000 0.788 71 K HN 0.575 nan 8.250 nan 0.000 0.488 72 F N -2.295 117.748 119.950 0.155 0.000 2.735 72 F HA 0.424 4.951 4.527 0.000 0.000 0.308 72 F C 0.017 175.848 175.800 0.052 0.000 1.112 72 F CA -0.815 57.233 58.000 0.080 0.000 1.235 72 F CB -0.004 39.028 39.000 0.052 0.000 1.027 72 F HN -0.112 nan 8.300 nan 0.000 0.528 73 S N -0.750 114.867 115.700 -0.138 0.000 2.727 73 S HA 0.395 4.865 4.470 0.000 0.000 0.278 73 S C -0.393 174.177 174.600 -0.049 0.000 1.186 73 S CA -0.793 57.352 58.200 -0.092 0.000 0.836 73 S CB 1.351 64.422 63.200 -0.215 0.000 1.186 73 S HN 0.237 nan 8.310 nan 0.000 0.499 74 E N 0.754 120.939 120.200 -0.026 0.000 2.496 74 E HA 0.314 4.665 4.350 0.000 0.000 0.200 74 E C -0.462 176.140 176.600 0.003 0.000 1.016 74 E CA -0.224 56.170 56.400 -0.010 0.000 0.962 74 E CB 0.722 30.416 29.700 -0.010 0.000 1.071 74 E HN 0.550 nan 8.360 nan 0.000 0.457 75 S N 0.102 115.828 115.700 0.045 0.000 2.664 75 S HA 0.553 5.023 4.470 0.000 0.000 0.304 75 S C -0.014 174.693 174.600 0.178 0.000 1.099 75 S CA -0.786 57.474 58.200 0.099 0.000 1.003 75 S CB 2.096 65.351 63.200 0.091 0.000 1.092 75 S HN -0.093 nan 8.310 nan 0.000 0.525 76 T N 1.710 116.304 114.554 0.068 0.000 2.863 76 T HA 0.599 4.949 4.350 0.000 0.000 0.285 76 T C -0.656 174.025 174.700 -0.031 0.000 1.009 76 T CA -0.525 61.503 62.100 -0.119 0.000 0.989 76 T CB 1.623 70.403 68.868 -0.146 0.000 1.004 76 T HN 0.535 nan 8.240 nan 0.000 0.455 77 T N 2.678 117.128 114.554 -0.173 0.000 2.797 77 T HA 0.609 4.959 4.350 0.000 0.000 0.279 77 T C -0.012 174.523 174.700 -0.275 0.000 0.991 77 T CA -0.647 61.357 62.100 -0.160 0.000 0.979 77 T CB 0.928 69.715 68.868 -0.134 0.000 0.943 77 T HN 0.585 nan 8.240 nan 0.000 0.444 78 V N 1.149 120.921 119.914 -0.237 0.000 2.555 78 V HA 0.813 4.933 4.120 0.000 0.000 0.302 78 V C -1.086 174.831 176.094 -0.295 0.000 1.038 78 V CA -1.042 61.123 62.300 -0.225 0.000 0.887 78 V CB 1.067 32.813 31.823 -0.129 0.000 0.991 78 V HN 0.716 nan 8.190 nan 0.000 0.434 79 F N 1.707 121.416 119.950 -0.402 0.000 2.508 79 F HA 0.817 5.344 4.527 0.000 0.000 0.325 79 F C 0.638 176.279 175.800 -0.265 0.000 1.090 79 F CA -0.214 57.594 58.000 -0.320 0.000 0.945 79 F CB 2.676 41.218 39.000 -0.763 0.000 1.156 79 F HN 0.733 nan 8.300 nan 0.000 0.463 80 T N 0.403 114.982 114.554 0.042 0.000 2.906 80 T HA 0.902 5.252 4.350 0.000 0.000 0.295 80 T C -0.265 174.297 174.700 -0.230 0.000 1.061 80 T CA -0.995 61.034 62.100 -0.120 0.000 1.000 80 T CB 2.003 70.808 68.868 -0.105 0.000 1.103 80 T HN 0.951 nan 8.240 nan 0.000 0.486 81 G N 0.112 108.474 108.800 -0.730 0.000 2.490 81 G HA2 0.597 4.557 3.960 0.000 0.000 0.308 81 G HA3 0.597 4.557 3.960 0.000 0.000 0.308 81 G C -2.256 172.128 174.900 -0.860 0.000 1.286 81 G CA -0.682 44.042 45.100 -0.626 0.000 0.825 81 G HN 0.785 nan 8.290 nan 0.000 0.479 82 Q N -1.283 118.355 119.800 -0.271 0.000 2.389 82 Q HA 0.517 4.857 4.340 0.000 0.000 0.277 82 Q C -1.301 174.748 176.000 0.083 0.000 1.082 82 Q CA -0.688 55.007 55.803 -0.181 0.000 0.810 82 Q CB 2.786 31.293 28.738 -0.385 0.000 1.374 82 Q HN 0.733 nan 8.270 nan 0.000 0.422 83 c N 3.625 122.249 118.600 0.041 0.000 2.435 83 c HA 0.653 5.223 4.570 0.000 0.000 0.375 83 c C -1.025 172.956 174.090 -0.182 0.000 1.281 83 c CA -0.176 56.195 56.329 0.069 0.000 1.963 83 c CB -0.978 41.573 42.510 0.069 0.000 2.490 83 c HN 0.664 nan 8.230 nan 0.000 0.557 84 F N 4.924 124.969 119.950 0.159 0.000 2.577 84 F HA 0.715 5.242 4.527 0.000 0.000 0.318 84 F C 0.203 176.073 175.800 0.118 0.000 1.065 84 F CA -0.656 57.417 58.000 0.122 0.000 0.929 84 F CB 1.210 40.277 39.000 0.112 0.000 1.237 84 F HN 0.313 nan 8.300 nan 0.000 0.468 89 G N 1.133 109.958 108.800 0.043 0.000 2.184 89 G HA2 -0.274 3.687 3.960 0.000 0.000 0.206 89 G HA3 -0.274 3.687 3.960 0.000 0.000 0.206 89 G C -0.122 174.806 174.900 0.047 0.000 0.995 89 G CA 0.229 45.354 45.100 0.041 0.000 0.651 89 G HN 0.368 nan 8.290 nan 0.000 0.511 90 K N 1.519 121.953 120.400 0.056 0.000 2.258 90 K HA 0.679 4.999 4.320 0.000 0.000 0.284 90 K C -0.096 176.572 176.600 0.113 0.000 1.051 90 K CA -0.486 55.839 56.287 0.064 0.000 0.923 90 K CB 1.347 33.879 32.500 0.053 0.000 1.046 90 K HN 0.348 nan 8.250 nan 0.000 0.474 91 E N 1.797 122.078 120.200 0.134 0.000 2.283 91 E HA 0.301 4.651 4.350 0.000 0.000 0.278 91 E C -0.976 175.818 176.600 0.323 0.000 1.027 91 E CA -1.014 55.527 56.400 0.235 0.000 0.843 91 E CB 1.787 31.646 29.700 0.265 0.000 1.062 91 E HN 0.430 nan 8.360 nan 0.000 0.401 92 V N 4.912 125.044 119.914 0.364 0.000 2.638 92 V HA 0.403 4.523 4.120 0.000 0.000 0.306 92 V C -1.372 174.987 176.094 0.441 0.000 1.052 92 V CA -0.727 61.805 62.300 0.387 0.000 0.885 92 V CB 1.188 33.174 31.823 0.272 0.000 0.999 92 V HN 0.552 nan 8.190 nan 0.000 0.424 93 L N 6.878 128.352 121.223 0.419 0.000 2.275 93 L HA 0.650 4.990 4.340 0.000 0.000 0.288 93 L C -0.107 177.058 176.870 0.491 0.000 1.046 93 L CA -0.687 54.404 54.840 0.418 0.000 0.805 93 L CB 1.284 43.447 42.059 0.173 0.000 1.193 93 L HN 0.422 nan 8.230 nan 0.000 0.426 94 K N 3.234 123.929 120.400 0.492 0.000 2.316 94 K HA 0.448 4.768 4.320 0.000 0.000 0.267 94 K C -0.100 176.707 176.600 0.346 0.000 1.025 94 K CA -0.245 56.268 56.287 0.376 0.000 0.896 94 K CB 1.769 34.420 32.500 0.253 0.000 1.124 94 K HN 0.782 nan 8.250 nan 0.000 0.451 95 T N -0.203 114.598 114.554 0.412 0.000 2.907 95 T HA 0.736 5.087 4.350 0.000 0.000 0.290 95 T C 0.142 175.060 174.700 0.364 0.000 1.066 95 T CA -0.931 61.411 62.100 0.404 0.000 1.012 95 T CB 1.616 70.888 68.868 0.672 0.000 1.184 95 T HN 0.262 nan 8.240 nan 0.000 0.522 96 M N 1.191 120.946 119.600 0.260 0.000 2.691 96 M HA 0.635 5.115 4.480 0.000 0.000 0.293 96 M C -1.342 174.999 176.300 0.068 0.000 1.259 96 M CA -0.663 54.682 55.300 0.075 0.000 0.827 96 M CB 2.638 35.227 32.600 -0.019 0.000 1.753 96 M HN 0.975 nan 8.290 nan 0.000 0.465 97 W N 0.547 121.771 121.300 -0.125 0.000 3.005 97 W HA 0.758 5.418 4.660 0.000 0.000 0.343 97 W C -2.819 173.560 176.519 -0.233 0.000 1.243 97 W CA -0.871 56.264 57.345 -0.349 0.000 1.186 97 W CB 1.135 30.069 29.460 -0.876 0.000 1.453 97 W HN 0.537 nan 8.180 nan 0.000 0.575 98 L N 2.587 123.964 121.223 0.256 0.000 2.381 98 L HA 0.526 4.866 4.340 0.000 0.000 0.268 98 L C -1.110 175.906 176.870 0.244 0.000 0.997 98 L CA -1.127 53.855 54.840 0.236 0.000 0.818 98 L CB 2.217 44.310 42.059 0.057 0.000 1.310 98 L HN 0.295 nan 8.230 nan 0.000 0.416 99 L N 3.564 124.950 121.223 0.271 0.000 2.305 99 L HA 0.553 4.893 4.340 0.000 0.000 0.284 99 L C -0.440 176.472 176.870 0.071 0.000 1.013 99 L CA -0.327 54.585 54.840 0.120 0.000 0.819 99 L CB 1.354 43.462 42.059 0.082 0.000 1.227 99 L HN 0.521 nan 8.230 nan 0.000 0.417 100 R N 2.989 123.512 120.500 0.038 0.000 2.346 100 R HA 0.706 5.046 4.340 0.000 0.000 0.311 100 R C -0.934 175.367 176.300 0.003 0.000 0.983 100 R CA -0.054 56.051 56.100 0.009 0.000 0.880 100 R CB 1.226 31.521 30.300 -0.008 0.000 1.100 100 R HN 0.754 nan 8.270 nan 0.000 0.453 101 S N 1.550 117.235 115.700 -0.025 0.000 2.593 101 S HA 0.353 4.823 4.470 0.000 0.000 0.297 101 S C -0.745 173.829 174.600 -0.044 0.000 1.112 101 S CA -0.629 57.549 58.200 -0.036 0.000 1.043 101 S CB 1.639 64.805 63.200 -0.057 0.000 1.054 101 S HN 0.651 nan 8.310 nan 0.000 0.516 102 S N 1.677 117.355 115.700 -0.036 0.000 2.531 102 S HA 0.456 4.926 4.470 0.000 0.000 0.279 102 S C -0.315 174.257 174.600 -0.046 0.000 1.305 102 S CA -0.585 57.595 58.200 -0.034 0.000 1.058 102 S CB -0.311 62.875 63.200 -0.024 0.000 0.899 102 S HN 0.572 nan 8.310 nan 0.000 0.493 103 V N 3.641 123.527 119.914 -0.047 0.000 2.962 103 V HA 0.599 4.719 4.120 0.000 0.000 0.313 103 V C 0.545 176.622 176.094 -0.028 0.000 1.099 103 V CA -1.017 61.253 62.300 -0.049 0.000 0.971 103 V CB 1.889 33.665 31.823 -0.079 0.000 1.028 103 V HN 0.734 nan 8.190 nan 0.000 0.430 104 N N 0.815 119.504 118.700 -0.019 0.000 2.148 104 N HA -0.018 4.722 4.740 0.000 0.000 0.186 104 N C 0.454 175.964 175.510 0.000 0.000 1.031 104 N CA 1.072 54.118 53.050 -0.007 0.000 0.848 104 N CB -0.175 38.311 38.487 -0.002 0.000 1.005 104 N HN 0.833 nan 8.380 nan 0.000 0.427 105 D N 0.366 120.770 120.400 0.006 0.000 2.352 105 D HA 0.013 4.653 4.640 0.000 0.000 0.238 105 D C 1.271 177.582 176.300 0.019 0.000 1.286 105 D CA -0.020 53.992 54.000 0.021 0.000 0.923 105 D CB 0.992 41.816 40.800 0.040 0.000 1.146 105 D HN 0.020 nan 8.370 nan 0.000 0.471 106 I N -0.534 120.055 120.570 0.031 0.000 3.708 106 I HA 0.110 4.280 4.170 0.000 0.000 0.302 106 I C 1.649 177.805 176.117 0.066 0.000 1.255 106 I CA 0.310 61.631 61.300 0.034 0.000 1.362 106 I CB 0.173 38.191 38.000 0.030 0.000 1.100 106 I HN 0.388 nan 8.210 nan 0.000 0.434 107 G N 0.123 108.976 108.800 0.088 0.000 2.776 107 G HA2 -0.132 3.828 3.960 0.000 0.000 0.209 107 G HA3 -0.132 3.828 3.960 0.000 0.000 0.209 107 G C 0.510 175.558 174.900 0.247 0.000 1.145 107 G CA 0.247 45.438 45.100 0.152 0.000 0.791 107 G HN 0.319 nan 8.290 nan 0.000 0.530 108 D N -0.229 120.243 120.400 0.120 0.000 2.525 108 D HA 0.101 4.741 4.640 0.000 0.000 0.229 108 D C 0.947 177.132 176.300 -0.192 0.000 1.202 108 D CA -0.109 53.890 54.000 -0.003 0.000 0.828 108 D CB 0.772 41.554 40.800 -0.030 0.000 1.008 108 D HN 0.289 nan 8.370 nan 0.000 0.493 109 D N -0.422 119.950 120.400 -0.046 0.000 2.305 109 D HA -0.079 4.561 4.640 0.000 0.000 0.206 109 D C 2.024 178.277 176.300 -0.080 0.000 0.974 109 D CA 0.408 54.369 54.000 -0.064 0.000 0.871 109 D CB 0.134 40.950 40.800 0.027 0.000 0.947 109 D HN 0.232 nan 8.370 nan 0.000 0.516 110 W N 2.029 123.331 121.300 0.005 0.000 2.363 110 W HA -0.115 4.545 4.660 0.000 0.000 0.296 110 W C 0.986 177.509 176.519 0.007 0.000 1.212 110 W CA 1.038 58.385 57.345 0.005 0.000 1.260 110 W CB -0.913 28.549 29.460 0.003 0.000 1.131 110 W HN 0.128 nan 8.180 nan 0.000 0.530 111 K N 0.631 120.366 120.400 -1.108 0.000 2.446 111 K HA 0.553 4.873 4.320 0.000 0.000 0.203 111 K C 1.090 177.378 176.600 -0.519 0.000 1.027 111 K CA 0.611 56.238 56.287 -1.101 0.000 1.166 111 K CB 0.182 31.461 32.500 -2.035 0.000 0.869 111 K HN -0.032 nan 8.250 nan 0.000 0.504 112 A N 0.598 123.228 122.820 -0.317 0.000 2.564 112 A HA 0.220 4.540 4.320 0.000 0.000 0.279 112 A C -0.324 177.204 177.584 -0.092 0.000 1.232 112 A CA -0.376 51.544 52.037 -0.195 0.000 0.950 112 A CB 0.402 19.299 19.000 -0.172 0.000 1.138 112 A HN 0.212 nan 8.150 nan 0.000 0.526 113 T N 0.469 114.986 114.554 -0.062 0.000 2.881 113 T HA 0.540 4.890 4.350 0.000 0.000 0.291 113 T C -0.428 174.286 174.700 0.023 0.000 0.990 113 T CA -0.391 61.706 62.100 -0.005 0.000 0.976 113 T CB 1.546 70.415 68.868 0.003 0.000 0.970 113 T HN 0.388 nan 8.240 nan 0.000 0.438 114 R N 1.123 121.672 120.500 0.081 0.000 2.732 114 R HA 0.838 5.178 4.340 0.000 0.000 0.278 114 R C -0.951 175.439 176.300 0.150 0.000 0.976 114 R CA -0.757 55.418 56.100 0.125 0.000 0.963 114 R CB 1.958 32.383 30.300 0.207 0.000 1.150 114 R HN 0.420 nan 8.270 nan 0.000 0.478 115 V N 1.119 121.000 119.914 -0.055 0.000 2.823 115 V HA 0.956 5.077 4.120 0.000 0.000 0.312 115 V C -0.411 175.092 176.094 -0.985 0.000 1.072 115 V CA 0.010 62.078 62.300 -0.386 0.000 0.937 115 V CB 1.818 33.502 31.823 -0.232 0.000 1.013 115 V HN 0.910 nan 8.190 nan 0.000 0.430 116 G N 3.651 111.378 108.800 -1.788 0.000 2.494 116 G HA2 0.563 4.523 3.960 0.000 0.000 0.308 116 G HA3 0.563 4.523 3.960 0.000 0.000 0.308 116 G C -1.780 172.318 174.900 -1.337 0.000 1.263 116 G CA 0.070 44.212 45.100 -1.596 0.000 0.840 116 G HN 1.579 nan 8.290 nan 0.000 0.479 117 Y N -1.076 118.822 120.300 -0.670 0.000 2.588 117 Y HA 0.843 5.393 4.550 0.000 0.000 0.343 117 Y C -1.015 175.073 175.900 0.313 0.000 1.065 117 Y CA -1.521 56.501 58.100 -0.130 0.000 1.038 117 Y CB 1.558 39.972 38.460 -0.076 0.000 1.297 117 Y HN 0.645 nan 8.280 nan 0.000 0.467 118 N N 1.266 120.299 118.700 0.555 0.000 2.431 118 N HA 0.583 5.324 4.740 0.000 0.000 0.275 118 N C -2.107 173.676 175.510 0.455 0.000 1.091 118 N CA -0.627 52.701 53.050 0.463 0.000 0.922 118 N CB 2.358 41.191 38.487 0.577 0.000 1.666 118 N HN 0.656 nan 8.380 nan 0.000 0.484 119 I N 2.282 122.996 120.570 0.239 0.000 2.362 119 I HA 0.443 4.613 4.170 0.000 0.000 0.289 119 I C -1.102 175.074 176.117 0.100 0.000 0.994 119 I CA -0.463 60.988 61.300 0.253 0.000 1.158 119 I CB 0.905 39.032 38.000 0.212 0.000 1.315 119 I HN 0.320 nan 8.210 nan 0.000 0.451 120 F N 3.454 123.548 119.950 0.240 0.000 2.495 120 F HA 0.536 5.063 4.527 0.000 0.000 0.327 120 F C 0.449 176.455 175.800 0.344 0.000 1.103 120 F CA -0.437 57.719 58.000 0.259 0.000 0.949 120 F CB 2.232 41.333 39.000 0.168 0.000 1.142 120 F HN 0.321 nan 8.300 nan 0.000 0.457 121 T N 1.933 116.776 114.554 0.481 0.000 2.950 121 T HA 0.501 4.851 4.350 0.000 0.000 0.288 121 T C 0.082 174.992 174.700 0.349 0.000 1.035 121 T CA -1.123 61.195 62.100 0.362 0.000 1.028 121 T CB 1.330 70.306 68.868 0.180 0.000 1.109 121 T HN 0.368 nan 8.240 nan 0.000 0.514 122 R N 0.253 120.767 120.500 0.023 0.000 2.679 122 R HA 0.354 4.694 4.340 0.000 0.000 0.269 122 R C -0.180 176.023 176.300 -0.161 0.000 1.076 122 R CA -0.744 55.144 56.100 -0.354 0.000 1.160 122 R CB 0.252 30.245 30.300 -0.512 0.000 1.054 122 R HN 0.280 nan 8.270 nan 0.000 0.507 123 L N 0.000 121.092 121.223 -0.219 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.779 54.840 -0.103 0.000 0.813 123 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502