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 2a5f_1_A DATA FIRST_RESID 12 DATA SEQUENCE KEMRILMLGL DAAGKTTILY KLKLGQSVTT IPTVGFNVET VTYKNVKFNV DATA SEQUENCE WDVGGQDKIR PLWRHYYTGT QGLIFVVDCA DRDRIDEARQ ELHRIINDRE DATA SEQUENCE MRDAIILIFA NKQDLPDAMK PHEIQEKLGL TRIRDRNWYV QPSCATSGDG DATA SEQUENCE LYEGLTWLTS NY 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.548 176.600 -0.087 0.000 0.988 12 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 12 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 13 E N 0.431 120.592 120.200 -0.066 0.000 2.288 13 E HA 0.744 5.095 4.350 0.002 0.000 0.268 13 E C -1.054 175.486 176.600 -0.100 0.000 0.885 13 E CA -1.093 55.255 56.400 -0.087 0.000 0.767 13 E CB 2.392 32.077 29.700 -0.025 0.000 1.220 13 E HN 0.595 nan 8.360 nan 0.000 0.427 14 M N 2.363 121.887 119.600 -0.126 0.000 2.165 14 M HA 0.340 4.821 4.480 0.002 0.000 0.283 14 M C -1.386 174.941 176.300 0.044 0.000 0.978 14 M CA -0.534 54.708 55.300 -0.096 0.000 0.948 14 M CB 1.533 34.062 32.600 -0.118 0.000 1.599 14 M HN 0.339 nan 8.290 nan 0.000 0.450 15 R N 4.849 125.364 120.500 0.026 0.000 2.242 15 R HA 0.455 4.796 4.340 0.002 0.000 0.334 15 R C -1.216 175.145 176.300 0.102 0.000 1.071 15 R CA -0.173 55.995 56.100 0.113 0.000 0.922 15 R CB 0.464 30.811 30.300 0.079 0.000 1.023 15 R HN 0.600 nan 8.270 nan 0.000 0.458 16 I N 5.804 126.492 120.570 0.197 0.000 2.404 16 I HA 0.223 4.394 4.170 0.002 0.000 0.293 16 I C -0.577 175.645 176.117 0.175 0.000 0.992 16 I CA -1.074 60.314 61.300 0.147 0.000 1.149 16 I CB 1.442 39.529 38.000 0.145 0.000 1.315 16 I HN 0.502 nan 8.210 nan 0.000 0.446 17 L N 7.693 128.959 121.223 0.072 0.000 2.272 17 L HA 0.514 4.854 4.340 0.002 0.000 0.289 17 L C -0.387 176.467 176.870 -0.026 0.000 1.032 17 L CA -0.268 54.592 54.840 0.034 0.000 0.810 17 L CB 1.206 43.260 42.059 -0.008 0.000 1.205 17 L HN 0.636 nan 8.230 nan 0.000 0.422 18 M N 5.484 125.055 119.600 -0.049 0.000 2.066 18 M HA 0.503 4.984 4.480 0.002 0.000 0.340 18 M C -1.707 174.449 176.300 -0.240 0.000 1.053 18 M CA -0.375 54.859 55.300 -0.110 0.000 0.983 18 M CB 0.600 33.155 32.600 -0.075 0.000 1.520 18 M HN 0.487 nan 8.290 nan 0.000 0.428 19 L N 3.608 124.634 121.223 -0.329 0.000 2.256 19 L HA 1.065 5.406 4.340 0.002 0.000 0.261 19 L C 0.212 176.690 176.870 -0.654 0.000 1.022 19 L CA -0.566 53.909 54.840 -0.609 0.000 0.828 19 L CB 1.986 43.556 42.059 -0.816 0.000 1.374 19 L HN 0.833 nan 8.230 nan 0.000 0.436 20 G N -0.465 107.941 108.800 -0.656 0.000 2.361 20 G HA2 0.234 4.195 3.960 0.002 0.000 0.305 20 G HA3 0.234 4.195 3.960 0.002 0.000 0.305 20 G C -1.624 173.259 174.900 -0.029 0.000 1.367 20 G CA -1.046 43.630 45.100 -0.707 0.000 0.951 20 G HN 0.497 nan 8.290 nan 0.000 0.615 21 L N 1.013 122.236 121.223 0.000 0.000 2.472 21 L HA 0.274 4.615 4.340 0.002 0.000 0.260 21 L C 0.844 177.751 176.870 0.062 0.000 1.209 21 L CA -0.792 54.120 54.840 0.119 0.000 0.817 21 L CB 0.261 42.375 42.059 0.092 0.000 1.106 21 L HN 0.765 nan 8.230 nan 0.000 0.479 22 D N 1.132 121.579 120.400 0.078 0.000 2.472 22 D HA 0.122 4.763 4.640 0.002 0.000 0.237 22 D C 0.701 177.012 176.300 0.018 0.000 1.141 22 D CA 0.497 54.526 54.000 0.049 0.000 0.875 22 D CB 1.128 41.956 40.800 0.047 0.000 1.192 22 D HN 0.802 nan 8.370 nan 0.000 0.450 23 A N 0.950 123.773 122.820 0.005 0.000 3.250 23 A HA -0.164 4.157 4.320 0.002 0.000 0.256 23 A C 1.593 179.163 177.584 -0.024 0.000 1.231 23 A CA 1.166 53.199 52.037 -0.007 0.000 1.193 23 A CB -2.009 16.990 19.000 -0.001 0.000 1.149 23 A HN 1.101 nan 8.150 nan 0.000 0.930 24 A N -1.231 121.565 122.820 -0.040 0.000 1.929 24 A HA 0.459 4.780 4.320 0.002 0.000 0.216 24 A C 2.566 180.106 177.584 -0.073 0.000 1.176 24 A CA 2.267 54.264 52.037 -0.067 0.000 0.628 24 A CB -0.451 18.478 19.000 -0.119 0.000 0.816 24 A HN 2.718 nan 8.150 nan 0.000 0.444 25 G N -1.496 107.260 108.800 -0.073 0.000 2.173 25 G HA2 -0.140 3.821 3.960 0.002 0.000 0.142 25 G HA3 -0.140 3.821 3.960 0.002 0.000 0.142 25 G C 0.760 175.598 174.900 -0.104 0.000 1.019 25 G CA 0.452 45.501 45.100 -0.085 0.000 0.699 25 G HN 0.403 nan 8.290 nan 0.000 0.495 26 K N -0.007 120.334 120.400 -0.098 0.000 2.002 26 K HA -0.055 4.266 4.320 0.002 0.000 0.209 26 K C 2.472 178.995 176.600 -0.127 0.000 1.048 26 K CA 1.901 58.121 56.287 -0.112 0.000 0.930 26 K CB -0.318 32.116 32.500 -0.110 0.000 0.714 26 K HN 0.269 nan 8.250 nan 0.000 0.438 27 T N 0.890 115.388 114.554 -0.093 0.000 2.821 27 T HA -0.096 4.255 4.350 0.002 0.000 0.267 27 T C 1.937 176.591 174.700 -0.076 0.000 1.046 27 T CA 1.630 63.670 62.100 -0.100 0.000 1.139 27 T CB -0.345 68.528 68.868 0.007 0.000 0.871 27 T HN 0.276 nan 8.240 nan 0.000 0.454 28 T N 2.332 116.861 114.554 -0.041 0.000 2.720 28 T HA -0.008 4.343 4.350 0.002 0.000 0.268 28 T C 1.956 176.598 174.700 -0.097 0.000 1.037 28 T CA 0.952 63.034 62.100 -0.031 0.000 1.144 28 T CB -0.413 68.424 68.868 -0.050 0.000 0.864 28 T HN 0.342 nan 8.240 nan 0.000 0.444 29 I N 0.481 120.951 120.570 -0.167 0.000 2.179 29 I HA -0.144 4.027 4.170 0.002 0.000 0.242 29 I C 2.358 178.334 176.117 -0.235 0.000 1.088 29 I CA 0.868 62.026 61.300 -0.236 0.000 1.357 29 I CB -0.398 37.434 38.000 -0.280 0.000 1.051 29 I HN 0.162 nan 8.210 nan 0.000 0.409 30 L N 0.258 121.317 121.223 -0.273 0.000 2.013 30 L HA -0.266 4.074 4.340 0.002 0.000 0.212 30 L C 2.309 178.953 176.870 -0.378 0.000 1.073 30 L CA 2.150 56.760 54.840 -0.383 0.000 0.753 30 L CB -0.769 40.952 42.059 -0.564 0.000 0.890 30 L HN 0.162 nan 8.230 nan 0.000 0.432 31 Y N -0.781 119.476 120.300 -0.073 0.000 2.475 31 Y HA -0.062 4.489 4.550 0.002 0.000 0.289 31 Y C 2.493 178.361 175.900 -0.054 0.000 1.121 31 Y CA 1.027 59.094 58.100 -0.055 0.000 1.257 31 Y CB -0.535 37.897 38.460 -0.047 0.000 1.026 31 Y HN 0.208 nan 8.280 nan 0.000 0.555 32 K N 0.726 121.144 120.400 0.030 0.000 2.057 32 K HA -0.092 4.229 4.320 0.002 0.000 0.206 32 K C 1.788 178.376 176.600 -0.021 0.000 1.050 32 K CA 1.271 57.553 56.287 -0.008 0.000 0.935 32 K CB -0.533 31.924 32.500 -0.072 0.000 0.715 32 K HN 0.262 nan 8.250 nan 0.000 0.439 33 L N 0.240 121.400 121.223 -0.104 0.000 2.017 33 L HA -0.155 4.186 4.340 0.002 0.000 0.208 33 L C 2.420 179.305 176.870 0.026 0.000 1.073 33 L CA 1.496 56.270 54.840 -0.110 0.000 0.745 33 L CB -0.415 41.510 42.059 -0.224 0.000 0.894 33 L HN 0.168 nan 8.230 nan 0.000 0.432 34 K N 0.400 120.821 120.400 0.035 0.000 2.167 34 K HA -0.028 4.293 4.320 0.002 0.000 0.203 34 K C 1.687 178.354 176.600 0.112 0.000 1.052 34 K CA 1.274 57.613 56.287 0.087 0.000 0.956 34 K CB 0.075 32.633 32.500 0.098 0.000 0.735 34 K HN 0.208 nan 8.250 nan 0.000 0.451 35 L N -1.676 119.620 121.223 0.121 0.000 2.638 35 L HA 0.335 4.676 4.340 0.002 0.000 0.232 35 L C 1.152 178.067 176.870 0.074 0.000 1.099 35 L CA 0.278 55.172 54.840 0.091 0.000 0.883 35 L CB 0.268 42.374 42.059 0.079 0.000 1.136 35 L HN 0.429 nan 8.230 nan 0.000 0.492 36 G N 0.062 108.914 108.800 0.086 0.000 2.189 36 G HA2 -0.338 3.623 3.960 0.002 0.000 0.267 36 G HA3 -0.338 3.623 3.960 0.002 0.000 0.267 36 G C 0.134 175.067 174.900 0.056 0.000 0.975 36 G CA 0.772 45.922 45.100 0.083 0.000 0.644 36 G HN 0.561 nan 8.290 nan 0.000 0.537 37 Q N -0.906 118.922 119.800 0.047 0.000 2.416 37 Q HA 0.846 5.187 4.340 0.002 0.000 0.279 37 Q C -0.061 175.955 176.000 0.026 0.000 1.101 37 Q CA 0.254 56.074 55.803 0.028 0.000 0.830 37 Q CB 1.577 nan 28.738 nan 0.000 1.402 37 Q HN 1.217 nan 8.270 nan 0.000 0.445 38 S N 0.373 116.080 115.700 0.011 0.000 2.422 38 S HA 0.616 5.087 4.470 0.002 0.000 0.298 38 S C -0.071 174.530 174.600 0.001 0.000 1.118 38 S CA 0.118 58.322 58.200 0.006 0.000 1.083 38 S CB -0.197 63.000 63.200 -0.005 0.000 0.971 38 S HN 1.510 nan 8.310 nan 0.000 0.478 39 V N 3.188 123.108 119.914 0.011 0.000 2.850 39 V HA 0.698 4.819 4.120 0.002 0.000 0.315 39 V C 0.249 176.338 176.094 -0.008 0.000 1.064 39 V CA -0.655 61.636 62.300 -0.015 0.000 0.979 39 V CB 1.394 33.188 31.823 -0.050 0.000 1.039 39 V HN 0.642 nan 8.190 nan 0.000 0.452 40 T N 3.409 117.949 114.554 -0.024 0.000 2.869 40 T HA 0.537 4.888 4.350 0.002 0.000 0.295 40 T C 0.342 175.034 174.700 -0.013 0.000 0.987 40 T CA 0.366 62.456 62.100 -0.017 0.000 1.109 40 T CB 0.705 69.559 68.868 -0.022 0.000 0.932 40 T HN 1.230 nan 8.240 nan 0.000 0.518 41 T N 0.892 115.447 114.554 0.003 0.000 2.950 41 T HA 0.751 5.102 4.350 0.002 0.000 0.288 41 T C -0.302 174.404 174.700 0.010 0.000 1.035 41 T CA -0.948 61.163 62.100 0.019 0.000 1.028 41 T CB 1.261 70.154 68.868 0.041 0.000 1.109 41 T HN 0.550 nan 8.240 nan 0.000 0.514 42 I N 1.213 121.793 120.570 0.016 0.000 2.493 42 I HA 0.506 4.677 4.170 0.002 0.000 0.298 42 I C -2.466 173.664 176.117 0.022 0.000 0.998 42 I CA -3.024 58.284 61.300 0.012 0.000 1.137 42 I CB 2.097 40.099 38.000 0.004 0.000 1.310 42 I HN 0.526 nan 8.210 nan 0.000 0.445 43 P HA 0.055 nan 4.420 nan 0.000 0.262 43 P C -1.147 176.174 177.300 0.034 0.000 1.182 43 P CA 0.167 63.284 63.100 0.027 0.000 0.761 43 P CB 0.229 31.943 31.700 0.024 0.000 0.795 44 T N 1.983 116.564 114.554 0.046 0.000 2.749 44 T HA 0.219 4.570 4.350 0.002 0.000 0.295 44 T C 1.353 176.098 174.700 0.074 0.000 0.936 44 T CA -0.419 61.714 62.100 0.054 0.000 1.060 44 T CB 0.572 69.476 68.868 0.060 0.000 0.904 44 T HN 0.278 nan 8.240 nan 0.000 0.500 45 V N 1.013 120.967 119.914 0.066 0.000 3.661 45 V HA 0.486 4.607 4.120 0.002 0.000 0.271 45 V C 1.177 177.344 176.094 0.123 0.000 1.315 45 V CA 0.874 63.225 62.300 0.086 0.000 1.072 45 V CB -0.266 31.593 31.823 0.060 0.000 0.830 45 V HN 0.808 nan 8.190 nan 0.000 0.443 46 G N 1.075 109.941 108.800 0.111 0.000 2.887 46 G HA2 0.585 4.546 3.960 0.002 0.000 0.210 46 G HA3 0.585 4.546 3.960 0.002 0.000 0.210 46 G C -0.281 174.793 174.900 0.291 0.000 1.964 46 G CA 0.210 45.428 45.100 0.196 0.000 0.738 46 G HN 0.673 nan 8.290 nan 0.000 0.790 47 F N -1.122 118.914 119.950 0.143 0.000 2.686 47 F HA 0.731 5.259 4.527 0.002 0.000 0.311 47 F C -1.424 174.414 175.800 0.062 0.000 1.128 47 F CA -1.667 56.392 58.000 0.098 0.000 0.946 47 F CB 1.027 40.133 39.000 0.177 0.000 1.336 47 F HN 0.275 nan 8.300 nan 0.000 0.457 48 N N 0.229 119.027 118.700 0.163 0.000 2.292 48 N HA 0.751 5.492 4.740 0.002 0.000 0.303 48 N C -2.009 173.540 175.510 0.065 0.000 1.140 48 N CA -1.159 51.920 53.050 0.048 0.000 0.788 48 N CB 2.877 41.352 38.487 -0.020 0.000 1.361 48 N HN 0.675 nan 8.380 nan 0.000 0.489 49 V N 0.692 120.555 119.914 -0.085 0.000 2.851 49 V HA 0.513 4.634 4.120 0.002 0.000 0.307 49 V C -1.584 174.346 176.094 -0.273 0.000 1.129 49 V CA -0.276 61.785 62.300 -0.398 0.000 0.932 49 V CB 1.777 32.996 31.823 -1.006 0.000 1.024 49 V HN 0.633 nan 8.190 nan 0.000 0.426 50 E N 2.710 122.750 120.200 -0.266 0.000 2.429 50 E HA 0.536 4.887 4.350 0.002 0.000 0.276 50 E C -1.275 175.264 176.600 -0.101 0.000 0.953 50 E CA -0.640 55.681 56.400 -0.131 0.000 0.787 50 E CB 2.501 32.152 29.700 -0.081 0.000 1.307 50 E HN 0.627 nan 8.360 nan 0.000 0.458 51 T N 0.731 115.270 114.554 -0.026 0.000 2.807 51 T HA 0.493 4.844 4.350 0.002 0.000 0.279 51 T C -0.692 174.053 174.700 0.075 0.000 0.993 51 T CA -0.441 61.678 62.100 0.031 0.000 0.970 51 T CB 1.196 70.084 68.868 0.034 0.000 0.950 51 T HN 0.082 nan 8.240 nan 0.000 0.441 52 V N 3.362 123.359 119.914 0.137 0.000 2.588 52 V HA 0.516 4.637 4.120 0.002 0.000 0.304 52 V C -0.027 176.230 176.094 0.271 0.000 1.042 52 V CA -0.624 61.789 62.300 0.189 0.000 0.877 52 V CB 2.412 34.339 31.823 0.173 0.000 0.996 52 V HN 0.945 nan 8.190 nan 0.000 0.425 53 T N 5.171 119.870 114.554 0.242 0.000 2.771 53 T HA 0.593 4.944 4.350 0.002 0.000 0.281 53 T C -1.419 173.501 174.700 0.366 0.000 0.982 53 T CA -0.146 62.089 62.100 0.226 0.000 0.978 53 T CB 0.551 69.492 68.868 0.122 0.000 0.930 53 T HN 0.551 nan 8.240 nan 0.000 0.447 54 Y N 1.593 122.030 120.300 0.229 0.000 2.399 54 Y HA 0.400 4.951 4.550 0.001 0.000 0.327 54 Y C 0.047 176.066 175.900 0.200 0.000 1.111 54 Y CA -0.760 57.510 58.100 0.282 0.000 1.047 54 Y CB 0.740 39.491 38.460 0.486 0.000 1.259 54 Y HN 0.775 nan 8.280 nan 0.000 0.434 55 K N 3.818 123.927 120.400 -0.485 0.000 3.311 55 K HA -0.284 4.037 4.320 0.002 0.000 0.270 55 K C 0.228 176.743 176.600 -0.142 0.000 0.927 55 K CA 1.415 57.480 56.287 -0.369 0.000 0.706 55 K CB -2.688 29.548 32.500 -0.440 0.000 1.418 55 K HN 0.971 nan 8.250 nan 0.000 0.459 56 N N -3.421 115.222 118.700 -0.094 0.000 2.725 56 N HA -0.146 4.595 4.740 0.002 0.000 0.249 56 N C -0.282 175.174 175.510 -0.091 0.000 1.103 56 N CA 1.217 54.227 53.050 -0.068 0.000 0.707 56 N CB -1.647 36.801 38.487 -0.064 0.000 1.043 56 N HN 0.952 nan 8.380 nan 0.000 0.553 57 V N 0.111 119.953 119.914 -0.121 0.000 2.531 57 V HA 0.177 4.298 4.120 0.002 0.000 0.301 57 V C 0.320 176.219 176.094 -0.326 0.000 1.034 57 V CA -0.840 61.279 62.300 -0.302 0.000 0.865 57 V CB 2.341 33.844 31.823 -0.533 0.000 0.995 57 V HN -0.023 nan 8.190 nan 0.000 0.424 58 K N 4.566 124.816 120.400 -0.250 0.000 2.262 58 K HA 0.432 4.753 4.320 0.002 0.000 0.288 58 K C -0.674 175.817 176.600 -0.181 0.000 1.090 58 K CA -0.063 56.148 56.287 -0.125 0.000 0.918 58 K CB -0.086 32.383 32.500 -0.052 0.000 1.139 58 K HN 0.491 nan 8.250 nan 0.000 0.462 59 F N 2.504 122.496 119.950 0.070 0.000 2.390 59 F HA 0.240 4.768 4.527 0.001 0.000 0.361 59 F C 1.001 176.825 175.800 0.040 0.000 1.124 59 F CA -0.784 57.248 58.000 0.055 0.000 1.149 59 F CB 0.821 39.857 39.000 0.059 0.000 1.160 59 F HN 0.406 nan 8.300 nan 0.000 0.501 60 N N 3.908 122.737 118.700 0.216 0.000 2.439 60 N HA 0.219 4.960 4.740 0.002 0.000 0.243 60 N C -1.277 174.347 175.510 0.190 0.000 1.088 60 N CA -0.091 53.053 53.050 0.158 0.000 0.940 60 N CB 0.645 39.253 38.487 0.201 0.000 1.180 60 N HN 0.255 nan 8.380 nan 0.000 0.505 61 V N 3.998 123.940 119.914 0.047 0.000 2.350 61 V HA 0.339 4.460 4.120 0.002 0.000 0.276 61 V C -0.492 175.553 176.094 -0.081 0.000 1.028 61 V CA -0.726 61.604 62.300 0.050 0.000 0.860 61 V CB 0.256 32.066 31.823 -0.021 0.000 0.990 61 V HN 0.549 nan 8.190 nan 0.000 0.453 62 W N 2.954 124.231 121.300 -0.038 0.000 2.316 62 W HA 0.443 5.104 4.660 0.001 0.000 0.308 62 W C 0.151 176.596 176.519 -0.123 0.000 1.106 62 W CA -0.694 56.610 57.345 -0.068 0.000 1.262 62 W CB 0.760 30.158 29.460 -0.103 0.000 1.233 62 W HN 0.541 nan 8.180 nan 0.000 0.447 63 D N 3.551 123.982 120.400 0.053 0.000 2.456 63 D HA 0.285 4.926 4.640 0.002 0.000 0.219 63 D C -0.956 175.354 176.300 0.017 0.000 1.126 63 D CA -0.151 53.835 54.000 -0.024 0.000 0.890 63 D CB 0.662 41.404 40.800 -0.096 0.000 1.025 63 D HN 0.037 nan 8.370 nan 0.000 0.511 64 V N 3.196 123.066 119.914 -0.074 0.000 2.472 64 V HA 0.600 4.721 4.120 0.002 0.000 0.290 64 V C 1.421 177.564 176.094 0.082 0.000 1.037 64 V CA -0.882 61.382 62.300 -0.061 0.000 0.908 64 V CB 1.620 33.234 31.823 -0.350 0.000 0.985 64 V HN 0.659 nan 8.190 nan 0.000 0.454 65 G N 2.763 111.678 108.800 0.191 0.000 2.265 65 G HA2 0.323 4.284 3.960 0.002 0.000 0.240 65 G HA3 0.323 4.284 3.960 0.002 0.000 0.240 65 G C 0.918 176.054 174.900 0.394 0.000 1.270 65 G CA 0.316 45.551 45.100 0.225 0.000 0.901 65 G HN 1.147 nan 8.290 nan 0.000 0.507 66 G N 1.418 110.400 108.800 0.303 0.000 3.159 66 G HA2 0.180 4.141 3.960 0.002 0.000 0.232 66 G HA3 0.180 4.141 3.960 0.002 0.000 0.232 66 G C 0.757 175.767 174.900 0.184 0.000 1.116 66 G CA -0.146 45.195 45.100 0.403 0.000 0.767 66 G HN 0.859 nan 8.290 nan 0.000 0.547 67 Q N 1.279 121.142 119.800 0.106 0.000 2.428 67 Q HA 0.106 4.447 4.340 0.002 0.000 0.276 67 Q C 0.744 176.727 176.000 -0.028 0.000 1.059 67 Q CA 0.414 56.239 55.803 0.037 0.000 0.923 67 Q CB 0.641 29.398 28.738 0.031 0.000 1.283 67 Q HN 0.252 nan 8.270 nan 0.000 0.447 68 D N 1.785 122.161 120.400 -0.041 0.000 2.116 68 D HA -0.225 4.416 4.640 0.002 0.000 0.193 68 D C 1.393 177.631 176.300 -0.104 0.000 0.998 68 D CA 1.616 55.565 54.000 -0.085 0.000 0.836 68 D CB -0.404 40.366 40.800 -0.050 0.000 0.951 68 D HN 0.368 nan 8.370 nan 0.000 0.449 69 K N -0.084 120.282 120.400 -0.058 0.000 2.209 69 K HA 0.026 4.347 4.320 0.002 0.000 0.204 69 K C 2.108 178.676 176.600 -0.053 0.000 1.048 69 K CA 1.081 57.340 56.287 -0.046 0.000 0.940 69 K CB -0.782 31.708 32.500 -0.016 0.000 0.729 69 K HN 0.743 nan 8.250 nan 0.000 0.451 70 I N -3.643 116.890 120.570 -0.062 0.000 4.018 70 I HA 0.262 4.433 4.170 0.002 0.000 0.337 70 I C 1.751 177.766 176.117 -0.170 0.000 1.327 70 I CA -0.002 61.279 61.300 -0.031 0.000 1.100 70 I CB 0.072 38.111 38.000 0.064 0.000 1.025 70 I HN -0.079 nan 8.210 nan 0.000 0.396 71 R N 1.868 122.114 120.500 -0.423 0.000 2.127 71 R HA -0.042 4.299 4.340 0.002 0.000 0.238 71 R C -0.542 175.411 176.300 -0.578 0.000 1.134 71 R CA 1.522 57.024 56.100 -0.996 0.000 0.975 71 R CB -1.549 28.125 30.300 -1.043 0.000 0.865 71 R HN 0.391 nan 8.270 nan 0.000 0.447 72 P HA -0.127 nan 4.420 nan 0.000 0.223 72 P C 0.769 178.068 177.300 -0.002 0.000 1.144 72 P CA 1.153 64.189 63.100 -0.107 0.000 0.783 72 P CB -0.000 31.673 31.700 -0.045 0.000 0.771 73 L N -3.509 117.761 121.223 0.079 0.000 2.341 73 L HA -0.004 4.337 4.340 0.002 0.000 0.214 73 L C 2.069 179.163 176.870 0.373 0.000 1.115 73 L CA 0.423 55.435 54.840 0.288 0.000 0.820 73 L CB -0.860 41.401 42.059 0.336 0.000 0.944 73 L HN 0.010 nan 8.230 nan 0.000 0.452 74 W N 1.892 123.241 121.300 0.081 0.000 2.304 74 W HA -0.257 4.404 4.660 0.002 0.000 0.315 74 W C 2.826 179.095 176.519 -0.415 0.000 1.233 74 W CA 1.705 59.064 57.345 0.023 0.000 1.261 74 W CB -0.900 28.605 29.460 0.075 0.000 1.150 74 W HN 0.314 nan 8.180 nan 0.000 0.494 75 R N -0.687 119.462 120.500 -0.586 0.000 2.241 75 R HA -0.131 4.210 4.340 0.002 0.000 0.224 75 R C 1.478 177.214 176.300 -0.940 0.000 1.101 75 R CA 1.705 56.934 56.100 -1.452 0.000 0.995 75 R CB -1.169 28.613 30.300 -0.863 0.000 0.870 75 R HN 0.231 nan 8.270 nan 0.000 0.463 76 H N -0.558 118.307 119.070 -0.341 0.000 2.547 76 H HA 0.018 4.575 4.556 0.002 0.000 0.266 76 H C 0.302 175.344 175.328 -0.477 0.000 0.988 76 H CA 0.587 56.428 56.048 -0.345 0.000 1.147 76 H CB 0.143 29.712 29.762 -0.323 0.000 1.365 76 H HN 0.368 nan 8.280 nan 0.000 0.589 77 Y N -1.670 118.498 120.300 -0.221 0.000 2.467 77 Y HA 0.087 4.638 4.550 0.002 0.000 0.250 77 Y C 1.709 177.529 175.900 -0.133 0.000 1.155 77 Y CA -0.315 57.632 58.100 -0.256 0.000 1.249 77 Y CB -0.001 38.307 38.460 -0.253 0.000 1.146 77 Y HN 0.176 nan 8.280 nan 0.000 0.524 78 Y N -0.420 119.867 120.300 -0.022 0.000 2.263 78 Y HA -0.159 4.392 4.550 0.002 0.000 0.292 78 Y C 1.737 177.593 175.900 -0.073 0.000 1.130 78 Y CA 0.639 58.715 58.100 -0.040 0.000 1.179 78 Y CB -0.115 38.332 38.460 -0.021 0.000 0.998 78 Y HN -0.130 nan 8.280 nan 0.000 0.532 79 T N 0.110 114.708 114.554 0.072 0.000 2.800 79 T HA 0.146 4.497 4.350 0.002 0.000 0.283 79 T C 1.134 175.812 174.700 -0.036 0.000 0.999 79 T CA 1.175 63.278 62.100 0.005 0.000 1.176 79 T CB -0.118 68.728 68.868 -0.037 0.000 0.973 79 T HN 0.726 nan 8.240 nan 0.000 0.519 80 G N 3.526 112.320 108.800 -0.011 0.000 2.176 80 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 80 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 80 G C 0.304 175.193 174.900 -0.018 0.000 0.979 80 G CA 0.244 45.336 45.100 -0.014 0.000 0.641 80 G HN 0.989 nan 8.290 nan 0.000 0.530 81 T N 0.694 115.236 114.554 -0.020 0.000 2.870 81 T HA 0.431 4.782 4.350 0.002 0.000 0.300 81 T C 1.330 176.007 174.700 -0.037 0.000 0.989 81 T CA 0.700 62.783 62.100 -0.029 0.000 1.139 81 T CB 1.418 70.271 68.868 -0.025 0.000 0.920 81 T HN 0.445 nan 8.240 nan 0.000 0.537 82 Q N 1.213 120.964 119.800 -0.083 0.000 2.402 82 Q HA 0.272 4.613 4.340 0.002 0.000 0.231 82 Q C 1.017 176.906 176.000 -0.185 0.000 0.888 82 Q CA -0.234 55.455 55.803 -0.191 0.000 0.938 82 Q CB 0.918 29.378 28.738 -0.463 0.000 1.086 82 Q HN 0.757 nan 8.270 nan 0.000 0.543 83 G N 0.700 109.443 108.800 -0.095 0.000 2.662 83 G HA2 0.516 4.477 3.960 0.002 0.000 0.302 83 G HA3 0.516 4.477 3.960 0.002 0.000 0.302 83 G C -2.006 172.899 174.900 0.007 0.000 1.389 83 G CA -0.559 44.535 45.100 -0.011 0.000 0.998 83 G HN 0.005 nan 8.290 nan 0.000 0.502 84 L N 2.609 123.843 121.223 0.018 0.000 2.275 84 L HA 0.645 4.986 4.340 0.002 0.000 0.288 84 L C -0.368 176.509 176.870 0.011 0.000 1.046 84 L CA -0.663 54.175 54.840 -0.003 0.000 0.805 84 L CB 0.804 42.843 42.059 -0.033 0.000 1.193 84 L HN 0.406 nan 8.230 nan 0.000 0.426 85 I N 5.888 126.449 120.570 -0.015 0.000 2.312 85 I HA 0.233 4.404 4.170 0.002 0.000 0.290 85 I C -1.016 175.096 176.117 -0.009 0.000 1.008 85 I CA -0.315 60.955 61.300 -0.050 0.000 1.226 85 I CB 0.872 38.836 38.000 -0.061 0.000 1.371 85 I HN 0.533 nan 8.210 nan 0.000 0.468 86 F N 7.786 127.648 119.950 -0.147 0.000 2.402 86 F HA 0.515 5.042 4.527 0.001 0.000 0.355 86 F C -0.457 175.304 175.800 -0.065 0.000 1.123 86 F CA -0.570 57.356 58.000 -0.124 0.000 1.021 86 F CB 1.095 40.015 39.000 -0.134 0.000 1.160 86 F HN 0.028 nan 8.300 nan 0.000 0.451 87 V N 6.703 126.337 119.914 -0.468 0.000 2.427 87 V HA 0.562 4.683 4.120 0.002 0.000 0.286 87 V C -0.497 175.390 176.094 -0.345 0.000 1.034 87 V CA -0.803 61.360 62.300 -0.229 0.000 0.893 87 V CB 1.384 33.127 31.823 -0.133 0.000 0.982 87 V HN 0.527 nan 8.190 nan 0.000 0.452 88 V N 2.921 122.765 119.914 -0.115 0.000 2.604 88 V HA 0.391 4.512 4.120 0.002 0.000 0.305 88 V C -0.497 175.581 176.094 -0.027 0.000 1.043 88 V CA -0.632 61.636 62.300 -0.054 0.000 0.888 88 V CB 2.187 34.045 31.823 0.058 0.000 0.995 88 V HN 0.930 nan 8.190 nan 0.000 0.429 89 D N 2.765 123.150 120.400 -0.024 0.000 2.374 89 D HA 0.128 4.769 4.640 0.002 0.000 0.240 89 D C 0.851 177.149 176.300 -0.003 0.000 1.229 89 D CA -0.114 53.875 54.000 -0.018 0.000 0.895 89 D CB 1.147 41.937 40.800 -0.017 0.000 1.046 89 D HN 0.588 nan 8.370 nan 0.000 0.498 90 C N 3.308 122.605 119.300 -0.004 0.000 2.472 90 C HA 0.109 4.570 4.460 0.002 0.000 0.278 90 C C 2.272 177.260 174.990 -0.003 0.000 1.447 90 C CA 0.616 59.634 59.018 -0.000 0.000 1.773 90 C CB -1.243 26.497 27.740 -0.002 0.000 1.793 90 C HN 0.753 nan 8.230 nan 0.000 0.544 91 A N -0.331 122.486 122.820 -0.006 0.000 2.132 91 A HA -0.003 4.318 4.320 0.002 0.000 0.213 91 A C 1.030 178.612 177.584 -0.003 0.000 1.154 91 A CA 0.837 52.871 52.037 -0.006 0.000 0.753 91 A CB -0.206 18.789 19.000 -0.008 0.000 0.826 91 A HN 0.471 nan 8.150 nan 0.000 0.469 92 D N 0.133 120.533 120.400 0.000 0.000 2.631 92 D HA 0.201 4.841 4.640 0.002 0.000 0.227 92 D C 1.171 177.476 176.300 0.008 0.000 1.146 92 D CA -0.184 53.818 54.000 0.004 0.000 1.009 92 D CB -0.080 40.724 40.800 0.006 0.000 1.057 92 D HN 0.271 nan 8.370 nan 0.000 0.509 93 R N 0.673 121.175 120.500 0.004 0.000 2.115 93 R HA -0.075 4.266 4.340 0.002 0.000 0.230 93 R C 0.850 177.153 176.300 0.005 0.000 1.111 93 R CA 0.754 56.855 56.100 0.003 0.000 0.976 93 R CB 0.267 30.565 30.300 -0.003 0.000 0.870 93 R HN 0.337 nan 8.270 nan 0.000 0.445 94 D N 0.169 120.572 120.400 0.006 0.000 2.263 94 D HA -0.116 4.525 4.640 0.002 0.000 0.208 94 D C 1.266 177.573 176.300 0.013 0.000 0.971 94 D CA 1.088 55.092 54.000 0.007 0.000 0.867 94 D CB 0.113 40.916 40.800 0.005 0.000 0.929 94 D HN 0.212 nan 8.370 nan 0.000 0.492 95 R N -0.344 120.168 120.500 0.020 0.000 2.508 95 R HA 0.147 4.487 4.340 0.002 0.000 0.300 95 R C 1.540 177.869 176.300 0.048 0.000 0.970 95 R CA -0.275 55.844 56.100 0.032 0.000 1.102 95 R CB 0.450 30.771 30.300 0.035 0.000 1.246 95 R HN 0.014 nan 8.270 nan 0.000 0.539 96 I N 2.109 122.702 120.570 0.039 0.000 2.361 96 I HA -0.257 3.914 4.170 0.002 0.000 0.251 96 I C 1.730 177.879 176.117 0.053 0.000 1.133 96 I CA 1.763 63.093 61.300 0.050 0.000 1.413 96 I CB -0.108 37.908 38.000 0.028 0.000 1.073 96 I HN 0.098 nan 8.210 nan 0.000 0.424 97 D N -0.365 120.056 120.400 0.035 0.000 2.162 97 D HA -0.231 4.410 4.640 0.002 0.000 0.203 97 D C 2.145 178.469 176.300 0.041 0.000 0.967 97 D CA 1.204 55.218 54.000 0.025 0.000 0.840 97 D CB -0.218 40.586 40.800 0.007 0.000 0.972 97 D HN 0.531 nan 8.370 nan 0.000 0.482 98 E N -0.104 120.127 120.200 0.053 0.000 2.072 98 E HA -0.177 4.173 4.350 0.002 0.000 0.191 98 E C 2.034 178.710 176.600 0.126 0.000 0.985 98 E CA 0.994 57.435 56.400 0.069 0.000 0.801 98 E CB -0.233 29.501 29.700 0.058 0.000 0.750 98 E HN 0.315 nan 8.360 nan 0.000 0.452 99 A N 1.878 124.795 122.820 0.162 0.000 1.908 99 A HA -0.251 4.070 4.320 0.002 0.000 0.218 99 A C 2.263 179.979 177.584 0.221 0.000 1.181 99 A CA 1.808 54.020 52.037 0.293 0.000 0.627 99 A CB -0.723 18.450 19.000 0.289 0.000 0.818 99 A HN 0.325 nan 8.150 nan 0.000 0.445 100 R N -0.373 120.197 120.500 0.116 0.000 2.073 100 R HA -0.204 4.137 4.340 0.002 0.000 0.234 100 R C 2.315 178.684 176.300 0.114 0.000 1.134 100 R CA 1.959 58.106 56.100 0.078 0.000 0.952 100 R CB -0.377 29.950 30.300 0.045 0.000 0.850 100 R HN 0.704 nan 8.270 nan 0.000 0.433 101 Q N -0.258 119.589 119.800 0.080 0.000 2.084 101 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 101 Q C 1.980 178.041 176.000 0.101 0.000 0.978 101 Q CA 1.349 57.193 55.803 0.067 0.000 0.844 101 Q CB 0.035 28.795 28.738 0.037 0.000 0.898 101 Q HN 0.380 nan 8.270 nan 0.000 0.426 102 E N 0.770 121.057 120.200 0.145 0.000 2.072 102 E HA -0.156 4.195 4.350 0.002 0.000 0.191 102 E C 2.062 178.762 176.600 0.166 0.000 0.985 102 E CA 0.553 57.094 56.400 0.236 0.000 0.801 102 E CB -0.292 29.664 29.700 0.426 0.000 0.750 102 E HN 0.203 nan 8.360 nan 0.000 0.452 103 L N 1.569 122.705 121.223 -0.146 0.000 1.990 103 L HA -0.208 4.133 4.340 0.002 0.000 0.213 103 L C 2.234 178.903 176.870 -0.335 0.000 1.072 103 L CA 1.968 56.449 54.840 -0.598 0.000 0.755 103 L CB -0.776 40.638 42.059 -1.075 0.000 0.889 103 L HN 0.199 nan 8.230 nan 0.000 0.432 104 H N -0.493 118.464 119.070 -0.188 0.000 2.423 104 H HA -0.055 4.501 4.556 0.001 0.000 0.297 104 H C 2.353 177.649 175.328 -0.053 0.000 1.075 104 H CA 1.386 57.361 56.048 -0.123 0.000 1.342 104 H CB 0.103 29.803 29.762 -0.104 0.000 1.395 104 H HN 0.425 nan 8.280 nan 0.000 0.530 105 R N 0.345 120.905 120.500 0.100 0.000 2.081 105 R HA -0.098 4.243 4.340 0.002 0.000 0.235 105 R C 2.478 178.848 176.300 0.116 0.000 1.131 105 R CA 1.134 57.298 56.100 0.106 0.000 0.960 105 R CB -0.199 30.177 30.300 0.127 0.000 0.856 105 R HN 0.243 nan 8.270 nan 0.000 0.436 106 I N 0.968 121.609 120.570 0.119 0.000 2.127 106 I HA -0.293 3.878 4.170 0.002 0.000 0.241 106 I C 2.214 178.246 176.117 -0.141 0.000 1.075 106 I CA 1.429 62.757 61.300 0.048 0.000 1.334 106 I CB -0.340 37.660 38.000 0.000 0.000 1.040 106 I HN 0.196 nan 8.210 nan 0.000 0.405 107 I N -1.789 118.691 120.570 -0.149 0.000 2.928 107 I HA -0.044 4.127 4.170 0.002 0.000 0.266 107 I C 1.405 177.468 176.117 -0.091 0.000 1.234 107 I CA 1.412 62.613 61.300 -0.166 0.000 1.483 107 I CB -0.865 37.015 38.000 -0.200 0.000 1.097 107 I HN 0.089 nan 8.210 nan 0.000 0.455 108 N N 0.810 119.486 118.700 -0.040 0.000 2.398 108 N HA -0.032 4.709 4.740 0.002 0.000 0.188 108 N C 0.251 175.770 175.510 0.015 0.000 1.122 108 N CA 0.036 53.086 53.050 0.001 0.000 0.866 108 N CB -0.014 38.491 38.487 0.030 0.000 0.970 108 N HN 0.408 nan 8.380 nan 0.000 0.462 109 D N 0.798 121.205 120.400 0.013 0.000 2.383 109 D HA 0.054 4.695 4.640 0.002 0.000 0.252 109 D C 1.451 177.760 176.300 0.015 0.000 1.166 109 D CA 0.046 54.080 54.000 0.056 0.000 0.879 109 D CB 0.880 41.788 40.800 0.179 0.000 1.164 109 D HN 0.215 nan 8.370 nan 0.000 0.462 110 R N 4.172 124.694 120.500 0.037 0.000 2.140 110 R HA -0.208 4.133 4.340 0.002 0.000 0.250 110 R C 1.691 178.006 176.300 0.025 0.000 1.150 110 R CA 1.626 57.742 56.100 0.027 0.000 0.966 110 R CB -1.056 29.265 30.300 0.035 0.000 0.869 110 R HN 0.627 nan 8.270 nan 0.000 0.445 111 E N -0.342 119.894 120.200 0.059 0.000 2.409 111 E HA -0.004 4.347 4.350 0.002 0.000 0.198 111 E C 1.235 177.826 176.600 -0.016 0.000 1.024 111 E CA 0.735 57.172 56.400 0.062 0.000 0.861 111 E CB 0.226 30.022 29.700 0.159 0.000 0.788 111 E HN 0.489 nan 8.360 nan 0.000 0.521 112 M N -0.106 119.425 119.600 -0.114 0.000 2.333 112 M HA 0.089 4.570 4.480 0.002 0.000 0.257 112 M C 1.620 177.859 176.300 -0.103 0.000 1.078 112 M CA 0.173 55.350 55.300 -0.204 0.000 1.005 112 M CB 0.006 32.331 32.600 -0.459 0.000 1.444 112 M HN 0.040 nan 8.290 nan 0.000 0.496 113 R N 0.265 120.736 120.500 -0.049 0.000 2.117 113 R HA -0.116 4.225 4.340 0.002 0.000 0.243 113 R C 0.377 176.680 176.300 0.005 0.000 1.143 113 R CA 1.707 57.797 56.100 -0.017 0.000 0.968 113 R CB -0.518 29.782 30.300 0.000 0.000 0.863 113 R HN 0.126 nan 8.270 nan 0.000 0.444 114 D N 0.488 120.898 120.400 0.016 0.000 2.388 114 D HA 0.234 4.875 4.640 0.002 0.000 0.221 114 D C -0.557 175.788 176.300 0.076 0.000 1.133 114 D CA 0.185 54.215 54.000 0.050 0.000 0.831 114 D CB 0.946 41.781 40.800 0.059 0.000 0.962 114 D HN 0.407 nan 8.370 nan 0.000 0.502 115 A N 1.421 124.262 122.820 0.036 0.000 2.276 115 A HA 0.493 4.814 4.320 0.002 0.000 0.300 115 A C 0.688 178.323 177.584 0.084 0.000 1.235 115 A CA -0.671 51.390 52.037 0.039 0.000 0.867 115 A CB 0.037 19.021 19.000 -0.027 0.000 1.137 115 A HN 0.301 nan 8.150 nan 0.000 0.527 116 I N 0.120 120.773 120.570 0.138 0.000 2.938 116 I HA 0.474 4.645 4.170 0.002 0.000 0.285 116 I C -0.536 175.733 176.117 0.253 0.000 1.182 116 I CA -0.088 61.348 61.300 0.227 0.000 1.388 116 I CB 0.463 38.596 38.000 0.221 0.000 1.390 116 I HN 0.464 nan 8.210 nan 0.000 0.600 117 I N 5.170 125.952 120.570 0.353 0.000 2.410 117 I HA 0.296 4.467 4.170 0.002 0.000 0.286 117 I C -0.794 175.404 176.117 0.135 0.000 1.009 117 I CA -0.632 60.788 61.300 0.200 0.000 1.111 117 I CB 1.729 39.790 38.000 0.101 0.000 1.262 117 I HN 0.479 nan 8.210 nan 0.000 0.443 118 L N 8.106 129.354 121.223 0.043 0.000 2.264 118 L HA 0.514 4.854 4.340 0.002 0.000 0.289 118 L C -0.552 176.167 176.870 -0.251 0.000 1.044 118 L CA -0.124 54.589 54.840 -0.211 0.000 0.807 118 L CB 0.661 42.592 42.059 -0.212 0.000 1.192 118 L HN 0.335 nan 8.230 nan 0.000 0.425 119 I N 6.109 126.519 120.570 -0.267 0.000 2.315 119 I HA 0.182 4.353 4.170 0.002 0.000 0.291 119 I C -0.277 175.690 176.117 -0.250 0.000 1.006 119 I CA -0.050 61.154 61.300 -0.161 0.000 1.265 119 I CB 0.387 38.331 38.000 -0.093 0.000 1.387 119 I HN 0.512 nan 8.210 nan 0.000 0.475 120 F N 4.656 124.569 119.950 -0.061 0.000 2.413 120 F HA 0.366 4.894 4.527 0.002 0.000 0.359 120 F C 0.941 176.694 175.800 -0.077 0.000 1.122 120 F CA -0.669 57.279 58.000 -0.086 0.000 1.160 120 F CB 1.078 40.017 39.000 -0.102 0.000 1.146 120 F HN 0.584 nan 8.300 nan 0.000 0.514 121 A N 4.430 127.324 122.820 0.123 0.000 2.807 121 A HA 0.186 4.507 4.320 0.002 0.000 0.307 121 A C -0.056 177.554 177.584 0.043 0.000 1.532 121 A CA -0.440 51.627 52.037 0.050 0.000 1.215 121 A CB -0.539 18.464 19.000 0.005 0.000 1.127 121 A HN 0.708 nan 8.150 nan 0.000 0.543 122 N N 1.235 119.950 118.700 0.025 0.000 2.463 122 N HA 0.286 5.027 4.740 0.002 0.000 0.270 122 N C 0.032 175.522 175.510 -0.033 0.000 1.205 122 N CA -0.028 53.005 53.050 -0.028 0.000 0.974 122 N CB 0.297 38.748 38.487 -0.060 0.000 1.197 122 N HN 0.488 nan 8.380 nan 0.000 0.504 123 K N 0.191 120.561 120.400 -0.049 0.000 3.218 123 K HA -0.175 4.146 4.320 0.002 0.000 0.276 123 K C 0.079 176.664 176.600 -0.025 0.000 1.173 123 K CA 0.159 56.423 56.287 -0.038 0.000 0.812 123 K CB -1.173 31.308 32.500 -0.031 0.000 1.275 123 K HN 0.611 nan 8.250 nan 0.000 0.504 124 Q N 0.936 120.722 119.800 -0.023 0.000 2.291 124 Q HA -0.161 4.180 4.340 0.002 0.000 0.206 124 Q C 1.737 177.730 176.000 -0.011 0.000 0.976 124 Q CA 2.035 57.830 55.803 -0.013 0.000 0.875 124 Q CB -0.119 28.615 28.738 -0.008 0.000 0.927 124 Q HN 0.680 nan 8.270 nan 0.000 0.450 125 D N -0.114 120.276 120.400 -0.016 0.000 2.221 125 D HA -0.160 4.481 4.640 0.002 0.000 0.204 125 D C 0.643 176.936 176.300 -0.011 0.000 0.982 125 D CA 0.366 54.358 54.000 -0.013 0.000 0.857 125 D CB -0.193 40.596 40.800 -0.018 0.000 0.934 125 D HN 0.209 nan 8.370 nan 0.000 0.475 126 L N 1.568 122.784 121.223 -0.012 0.000 2.417 126 L HA 0.109 4.450 4.340 0.002 0.000 0.268 126 L C -0.789 176.077 176.870 -0.007 0.000 1.158 126 L CA -1.506 53.328 54.840 -0.010 0.000 0.819 126 L CB 0.791 42.843 42.059 -0.012 0.000 1.112 126 L HN -0.132 nan 8.230 nan 0.000 0.458 127 P HA -0.133 nan 4.420 nan 0.000 0.215 127 P C 0.850 178.147 177.300 -0.005 0.000 1.157 127 P CA 1.771 64.869 63.100 -0.005 0.000 0.863 127 P CB -0.079 31.619 31.700 -0.004 0.000 0.787 128 D N -0.120 120.276 120.400 -0.005 0.000 2.378 128 D HA 0.254 4.895 4.640 0.002 0.000 0.227 128 D C 1.093 177.389 176.300 -0.007 0.000 1.012 128 D CA 0.374 54.371 54.000 -0.006 0.000 0.905 128 D CB -0.657 nan 40.800 nan 0.000 0.895 128 D HN 0.403 nan 8.370 nan 0.000 0.532 129 A N 0.257 123.073 122.820 -0.006 0.000 2.522 129 A HA 0.487 4.808 4.320 0.002 0.000 0.256 129 A C 0.780 178.360 177.584 -0.006 0.000 1.086 129 A CA -0.175 51.858 52.037 -0.006 0.000 0.763 129 A CB -0.469 18.527 19.000 -0.006 0.000 1.024 129 A HN 0.539 nan 8.150 nan 0.000 0.502 130 M N 3.044 122.640 119.600 -0.007 0.000 2.260 130 M HA 0.026 4.507 4.480 0.002 0.000 0.348 130 M C 0.566 176.864 176.300 -0.004 0.000 1.342 130 M CA 1.032 56.326 55.300 -0.009 0.000 1.040 130 M CB 0.201 32.795 32.600 -0.010 0.000 1.810 130 M HN 0.618 nan 8.290 nan 0.000 0.453 131 K N 3.997 124.396 120.400 -0.001 0.000 2.109 131 K HA 0.288 4.609 4.320 0.002 0.000 0.243 131 K C -1.804 174.807 176.600 0.018 0.000 1.006 131 K CA -1.727 54.567 56.287 0.011 0.000 0.917 131 K CB 0.331 32.844 32.500 0.022 0.000 1.081 131 K HN 0.250 nan 8.250 nan 0.000 0.468 132 P HA -0.221 nan 4.420 nan 0.000 0.216 132 P C 1.091 178.432 177.300 0.069 0.000 1.153 132 P CA 1.457 64.561 63.100 0.006 0.000 0.858 132 P CB -0.005 31.673 31.700 -0.037 0.000 0.789 133 H N -0.369 118.690 119.070 -0.018 0.000 2.319 133 H HA -0.177 4.380 4.556 0.002 0.000 0.299 133 H C 2.161 177.485 175.328 -0.007 0.000 1.092 133 H CA 1.546 57.593 56.048 -0.002 0.000 1.302 133 H CB 0.030 29.795 29.762 0.005 0.000 1.373 133 H HN 0.102 nan 8.280 nan 0.000 0.497 134 E N 0.142 120.335 120.200 -0.012 0.000 2.077 134 E HA -0.152 4.199 4.350 0.002 0.000 0.193 134 E C 2.257 178.837 176.600 -0.033 0.000 0.989 134 E CA 1.015 57.361 56.400 -0.089 0.000 0.800 134 E CB 0.142 29.791 29.700 -0.084 0.000 0.746 134 E HN 0.457 nan 8.360 nan 0.000 0.452 135 I N 1.423 121.987 120.570 -0.009 0.000 2.226 135 I HA -0.282 3.889 4.170 0.002 0.000 0.245 135 I C 2.622 178.719 176.117 -0.035 0.000 1.100 135 I CA 1.439 62.730 61.300 -0.015 0.000 1.374 135 I CB -1.365 36.628 38.000 -0.012 0.000 1.057 135 I HN 0.367 nan 8.210 nan 0.000 0.413 136 Q N 0.691 120.479 119.800 -0.020 0.000 2.096 136 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 136 Q C 1.945 177.905 176.000 -0.067 0.000 0.982 136 Q CA 1.622 57.387 55.803 -0.063 0.000 0.850 136 Q CB 0.176 28.945 28.738 0.051 0.000 0.901 136 Q HN 0.430 nan 8.270 nan 0.000 0.422 137 E N 0.425 120.623 120.200 -0.003 0.000 2.076 137 E HA -0.089 4.262 4.350 0.002 0.000 0.190 137 E C 1.851 178.428 176.600 -0.038 0.000 0.979 137 E CA 0.726 57.119 56.400 -0.011 0.000 0.807 137 E CB 0.000 29.700 29.700 -0.001 0.000 0.761 137 E HN 0.315 nan 8.360 nan 0.000 0.454 138 K N 0.575 120.952 120.400 -0.038 0.000 2.362 138 K HA 0.024 4.345 4.320 0.002 0.000 0.200 138 K C 1.917 178.500 176.600 -0.028 0.000 1.046 138 K CA 0.407 56.675 56.287 -0.031 0.000 0.952 138 K CB 0.131 32.618 32.500 -0.021 0.000 0.753 138 K HN 0.182 nan 8.250 nan 0.000 0.466 139 L N -0.129 121.065 121.223 -0.048 0.000 2.607 139 L HA 0.132 4.473 4.340 0.002 0.000 0.228 139 L C 0.813 177.681 176.870 -0.004 0.000 1.123 139 L CA 0.060 54.871 54.840 -0.049 0.000 0.890 139 L CB -0.070 41.915 42.059 -0.123 0.000 1.103 139 L HN 0.245 nan 8.230 nan 0.000 0.468 140 G N 0.912 109.684 108.800 -0.047 0.000 2.305 140 G HA2 -0.290 3.671 3.960 0.002 0.000 0.287 140 G HA3 -0.290 3.671 3.960 0.002 0.000 0.287 140 G C 0.811 175.661 174.900 -0.083 0.000 1.036 140 G CA 0.384 45.462 45.100 -0.038 0.000 0.887 140 G HN 0.367 nan 8.290 nan 0.000 0.505 141 L N -0.013 121.012 121.223 -0.331 0.000 2.201 141 L HA -0.037 4.304 4.340 0.002 0.000 0.212 141 L C 3.035 179.546 176.870 -0.598 0.000 1.105 141 L CA 1.849 56.211 54.840 -0.796 0.000 0.775 141 L CB -0.736 40.398 42.059 -1.541 0.000 0.913 141 L HN 0.551 nan 8.230 nan 0.000 0.440 142 T N -3.292 111.166 114.554 -0.160 0.000 3.113 142 T HA -0.082 4.269 4.350 0.002 0.000 0.263 142 T C 1.769 176.543 174.700 0.123 0.000 1.143 142 T CA 0.376 62.578 62.100 0.169 0.000 1.090 142 T CB -0.211 68.770 68.868 0.188 0.000 0.922 142 T HN 0.312 nan 8.240 nan 0.000 0.521 143 R N 0.399 120.927 120.500 0.047 0.000 2.299 143 R HA 0.308 4.649 4.340 0.002 0.000 0.197 143 R C 0.150 176.506 176.300 0.092 0.000 0.971 143 R CA 0.261 56.403 56.100 0.070 0.000 1.030 143 R CB -0.150 30.177 30.300 0.045 0.000 0.932 143 R HN 0.480 nan 8.270 nan 0.000 0.477 144 I N 1.804 122.417 120.570 0.072 0.000 2.291 144 I HA 0.155 4.326 4.170 0.002 0.000 0.290 144 I C 0.740 177.025 176.117 0.279 0.000 1.050 144 I CA -0.140 61.218 61.300 0.097 0.000 1.245 144 I CB 0.999 38.948 38.000 -0.084 0.000 1.405 144 I HN -0.134 nan 8.210 nan 0.000 0.478 145 R N 3.551 124.165 120.500 0.189 0.000 2.508 145 R HA 0.102 4.443 4.340 0.002 0.000 0.300 145 R C 0.207 176.580 176.300 0.121 0.000 0.970 145 R CA 0.122 56.325 56.100 0.171 0.000 1.102 145 R CB 0.074 30.445 30.300 0.118 0.000 1.246 145 R HN 0.662 nan 8.270 nan 0.000 0.539 146 D N 0.043 120.514 120.400 0.119 0.000 2.431 146 D HA 0.042 4.683 4.640 0.002 0.000 0.213 146 D C 0.405 176.755 176.300 0.084 0.000 1.130 146 D CA -0.205 53.843 54.000 0.080 0.000 0.834 146 D CB 0.494 41.329 40.800 0.059 0.000 0.985 146 D HN 0.155 nan 8.370 nan 0.000 0.504 147 R N -1.032 119.543 120.500 0.126 0.000 2.709 147 R HA 0.358 4.699 4.340 0.002 0.000 0.270 147 R C -1.672 174.736 176.300 0.181 0.000 1.038 147 R CA -0.808 55.370 56.100 0.131 0.000 0.872 147 R CB 0.157 30.537 30.300 0.134 0.000 1.259 147 R HN -0.240 nan 8.270 nan 0.000 0.473 148 N N 1.334 120.131 118.700 0.162 0.000 2.518 148 N HA 0.284 5.025 4.740 0.002 0.000 0.266 148 N C -0.892 174.884 175.510 0.444 0.000 1.196 148 N CA 0.183 53.349 53.050 0.194 0.000 0.947 148 N CB 0.666 39.275 38.487 0.203 0.000 1.098 148 N HN 0.461 nan 8.380 nan 0.000 0.450 149 W N 1.663 123.148 121.300 0.308 0.000 3.062 149 W HA 0.562 5.223 4.660 0.003 0.000 0.336 149 W C -1.971 174.485 176.519 -0.105 0.000 1.224 149 W CA -0.921 56.480 57.345 0.093 0.000 1.159 149 W CB 0.703 30.153 29.460 -0.017 0.000 1.454 149 W HN 0.411 nan 8.180 nan 0.000 0.569 150 Y N 0.581 120.709 120.300 -0.286 0.000 2.521 150 Y HA 0.469 5.020 4.550 0.001 0.000 0.328 150 Y C -1.846 173.843 175.900 -0.351 0.000 1.151 150 Y CA -1.126 56.625 58.100 -0.581 0.000 1.054 150 Y CB 1.676 39.058 38.460 -1.797 0.000 1.338 150 Y HN 0.343 nan 8.280 nan 0.000 0.453 151 V N 5.824 125.295 119.914 -0.737 0.000 2.333 151 V HA 0.355 4.476 4.120 0.002 0.000 0.274 151 V C -0.614 174.992 176.094 -0.813 0.000 1.028 151 V CA -0.548 61.416 62.300 -0.561 0.000 0.851 151 V CB 1.067 32.741 31.823 -0.249 0.000 1.000 151 V HN 0.657 nan 8.190 nan 0.000 0.456 152 Q N 8.792 128.291 119.800 -0.502 0.000 2.368 152 Q HA 0.433 4.774 4.340 0.002 0.000 0.256 152 Q C -2.583 173.435 176.000 0.030 0.000 0.980 152 Q CA -2.092 53.590 55.803 -0.201 0.000 0.887 152 Q CB 1.881 30.626 28.738 0.011 0.000 1.221 152 Q HN 0.432 nan 8.270 nan 0.000 0.458 153 P HA 0.083 nan 4.420 nan 0.000 0.268 153 P C -1.075 176.269 177.300 0.073 0.000 1.205 153 P CA 0.087 63.212 63.100 0.041 0.000 0.771 153 P CB 1.022 32.731 31.700 0.016 0.000 0.858 154 S N 1.201 116.914 115.700 0.021 0.000 2.550 154 S HA 0.566 5.037 4.470 0.002 0.000 0.270 154 S C -1.239 173.305 174.600 -0.094 0.000 1.145 154 S CA -0.696 57.458 58.200 -0.077 0.000 0.852 154 S CB 0.526 63.560 63.200 -0.276 0.000 1.119 154 S HN 0.523 nan 8.310 nan 0.000 0.465 155 C N 2.345 121.577 119.300 -0.113 0.000 2.356 155 C HA 0.827 5.288 4.460 0.002 0.000 0.324 155 C C 1.725 176.629 174.990 -0.145 0.000 1.167 155 C CA -0.244 58.711 59.018 -0.104 0.000 1.420 155 C CB -0.281 27.423 27.740 -0.061 0.000 2.036 155 C HN 1.139 nan 8.230 nan 0.000 0.435 156 A N 2.933 125.644 122.820 -0.183 0.000 1.933 156 A HA -0.147 4.174 4.320 0.002 0.000 0.218 156 A C 2.246 179.753 177.584 -0.130 0.000 1.175 156 A CA 2.617 54.528 52.037 -0.211 0.000 0.628 156 A CB -0.764 18.107 19.000 -0.215 0.000 0.814 156 A HN 0.914 nan 8.150 nan 0.000 0.444 157 T N -1.534 112.967 114.554 -0.089 0.000 2.788 157 T HA -0.155 4.196 4.350 0.002 0.000 0.268 157 T C 1.930 176.604 174.700 -0.043 0.000 1.044 157 T CA 1.998 64.064 62.100 -0.055 0.000 1.139 157 T CB -0.723 68.121 68.868 -0.041 0.000 0.867 157 T HN 0.725 nan 8.240 nan 0.000 0.454 158 S N 0.281 115.954 115.700 -0.045 0.000 2.524 158 S HA 0.458 4.929 4.470 0.002 0.000 0.216 158 S C 2.008 176.594 174.600 -0.023 0.000 0.987 158 S CA 0.482 58.666 58.200 -0.026 0.000 0.909 158 S CB -0.378 62.811 63.200 -0.020 0.000 0.781 158 S HN 1.248 nan 8.310 nan 0.000 0.521 159 G N 1.301 110.066 108.800 -0.058 0.000 2.176 159 G HA2 -0.201 3.760 3.960 0.002 0.000 0.253 159 G HA3 -0.201 3.760 3.960 0.002 0.000 0.253 159 G C -0.423 174.452 174.900 -0.043 0.000 0.979 159 G CA 0.080 45.144 45.100 -0.060 0.000 0.641 159 G HN 0.563 nan 8.290 nan 0.000 0.530 160 D N 0.748 121.126 120.400 -0.036 0.000 2.417 160 D HA 0.426 5.066 4.640 0.002 0.000 0.250 160 D C 1.387 177.662 176.300 -0.041 0.000 1.166 160 D CA 1.770 55.766 54.000 -0.008 0.000 0.881 160 D CB 0.812 41.611 40.800 -0.002 0.000 1.164 160 D HN 1.196 nan 8.370 nan 0.000 0.467 161 G N 1.870 110.680 108.800 0.018 0.000 2.254 161 G HA2 -0.287 3.674 3.960 0.002 0.000 0.225 161 G HA3 -0.287 3.674 3.960 0.002 0.000 0.225 161 G C 1.187 176.131 174.900 0.075 0.000 1.003 161 G CA 0.141 45.276 45.100 0.059 0.000 0.622 161 G HN 0.486 nan 8.290 nan 0.000 0.507 162 L N -0.711 120.433 121.223 -0.132 0.000 2.023 162 L HA 0.051 4.392 4.340 0.002 0.000 0.205 162 L C 2.563 179.302 176.870 -0.220 0.000 1.073 162 L CA 1.746 56.408 54.840 -0.296 0.000 0.745 162 L CB -0.665 41.049 42.059 -0.575 0.000 0.900 162 L HN 0.318 nan 8.230 nan 0.000 0.435 163 Y N 0.507 120.736 120.300 -0.118 0.000 2.352 163 Y HA -0.190 4.361 4.550 0.001 0.000 0.292 163 Y C 2.535 178.420 175.900 -0.024 0.000 1.136 163 Y CA 0.821 58.764 58.100 -0.262 0.000 1.227 163 Y CB -0.215 38.066 38.460 -0.299 0.000 0.991 163 Y HN 0.187 nan 8.280 nan 0.000 0.545 164 E N -0.245 120.083 120.200 0.214 0.000 2.077 164 E HA -0.136 4.215 4.350 0.002 0.000 0.193 164 E C 2.535 179.294 176.600 0.265 0.000 0.989 164 E CA 1.202 57.749 56.400 0.245 0.000 0.800 164 E CB -0.675 29.167 29.700 0.237 0.000 0.746 164 E HN 0.470 nan 8.360 nan 0.000 0.452 165 G N 0.908 109.874 108.800 0.276 0.000 2.459 165 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 165 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 165 G C 1.537 176.521 174.900 0.139 0.000 1.183 165 G CA 0.719 45.940 45.100 0.202 0.000 0.776 165 G HN 0.140 nan 8.290 nan 0.000 0.552 166 L N 0.463 121.696 121.223 0.017 0.000 2.079 166 L HA -0.118 4.223 4.340 0.002 0.000 0.210 166 L C 3.222 180.212 176.870 0.200 0.000 1.081 166 L CA 1.652 56.411 54.840 -0.134 0.000 0.752 166 L CB -0.817 40.991 42.059 -0.418 0.000 0.896 166 L HN 0.225 nan 8.230 nan 0.000 0.433 167 T N -1.406 113.332 114.554 0.306 0.000 2.720 167 T HA -0.273 4.078 4.350 0.002 0.000 0.268 167 T C 1.326 176.161 174.700 0.226 0.000 1.037 167 T CA 1.654 63.959 62.100 0.340 0.000 1.144 167 T CB -0.421 68.638 68.868 0.317 0.000 0.864 167 T HN 0.510 nan 8.240 nan 0.000 0.444 168 W N 1.365 122.683 121.300 0.029 0.000 2.338 168 W HA -0.107 4.553 4.660 0.000 0.000 0.304 168 W C 1.697 178.218 176.519 0.005 0.000 1.212 168 W CA 0.552 57.849 57.345 -0.079 0.000 1.264 168 W CB -0.461 28.864 29.460 -0.226 0.000 1.142 168 W HN 0.053 nan 8.180 nan 0.000 0.512 169 L N 0.520 121.863 121.223 0.199 0.000 2.012 169 L HA -0.216 4.125 4.340 0.002 0.000 0.210 169 L C 2.497 179.403 176.870 0.059 0.000 1.073 169 L CA 2.551 57.452 54.840 0.101 0.000 0.748 169 L CB -1.695 40.492 42.059 0.213 0.000 0.891 169 L HN 0.008 nan 8.230 nan 0.000 0.431 170 T N -1.151 113.528 114.554 0.208 0.000 2.643 170 T HA -0.166 4.185 4.350 0.002 0.000 0.264 170 T C 2.008 176.709 174.700 0.002 0.000 1.045 170 T CA 1.696 63.892 62.100 0.160 0.000 1.155 170 T CB -0.496 68.501 68.868 0.215 0.000 0.863 170 T HN 0.293 nan 8.240 nan 0.000 0.420 171 S N 1.916 117.575 115.700 -0.068 0.000 2.407 171 S HA -0.117 4.354 4.470 0.002 0.000 0.235 171 S C 1.635 176.076 174.600 -0.265 0.000 1.036 171 S CA 0.989 59.094 58.200 -0.157 0.000 1.013 171 S CB -0.327 62.764 63.200 -0.182 0.000 0.820 171 S HN 0.493 nan 8.310 nan 0.000 0.476 172 N N -0.426 118.015 118.700 -0.431 0.000 2.214 172 N HA 0.218 4.959 4.740 0.002 0.000 0.214 172 N C -0.410 174.929 175.510 -0.284 0.000 1.132 172 N CA -0.022 52.695 53.050 -0.555 0.000 0.856 172 N CB 0.553 38.256 38.487 -1.306 0.000 1.020 172 N HN 0.478 nan 8.380 nan 0.000 0.509 173 Y N 0.000 120.147 120.300 -0.255 0.000 2.660 173 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 173 Y CA 0.000 58.010 58.100 -0.151 0.000 1.940 173 Y CB 0.000 38.406 38.460 -0.090 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758