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 1t57_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKKICYFEEP GKENTERVLE LVGERADQLG IRNFVVASVS GETALRLSEX DATA SEQUENCE VEGNIVSVTH HAGFREKGQL ELEDEARDAL LERGVNVYAG SHALSGVGRG DATA SEQUENCE ISNRFGGVTP VEIXAETLRX VSQGFKVCVE IAIXAADAGL IPVDEEVIAI DATA SEQUENCE GGTAWGADTA LVLTPAHXNS VFDLRIHEVI AXPRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 K N 1.880 122.277 120.400 -0.005 0.000 2.283 3 K HA 0.497 4.818 4.320 0.002 0.000 0.257 3 K C -0.948 175.637 176.600 -0.024 0.000 1.066 3 K CA -1.195 55.084 56.287 -0.013 0.000 0.891 3 K CB 1.568 34.059 32.500 -0.014 0.000 1.438 3 K HN 0.414 nan 8.250 nan 0.000 0.464 4 K N 0.596 120.973 120.400 -0.039 0.000 2.095 4 K HA 0.666 4.987 4.320 0.002 0.000 0.252 4 K C -0.691 175.841 176.600 -0.112 0.000 0.977 4 K CA -0.783 55.464 56.287 -0.066 0.000 0.900 4 K CB 1.513 33.977 32.500 -0.060 0.000 1.060 4 K HN 0.590 nan 8.250 nan 0.000 0.449 5 I N 0.887 121.339 120.570 -0.197 0.000 2.680 5 I HA 0.207 4.379 4.170 0.002 0.000 0.291 5 I C -1.650 174.153 176.117 -0.524 0.000 1.244 5 I CA -0.861 60.237 61.300 -0.338 0.000 1.042 5 I CB 1.723 39.491 38.000 -0.386 0.000 1.277 5 I HN 0.936 nan 8.210 nan 0.000 0.423 6 C N 7.435 126.411 119.300 -0.540 0.000 2.307 6 C HA 0.525 4.986 4.460 0.002 0.000 0.340 6 C C -0.687 173.795 174.990 -0.847 0.000 1.275 6 C CA -0.104 58.541 59.018 -0.622 0.000 1.811 6 C CB -0.112 27.287 27.740 -0.568 0.000 2.372 6 C HN 0.679 nan 8.230 nan 0.000 0.531 7 Y N 5.198 125.284 120.300 -0.357 0.000 2.417 7 Y HA 0.413 4.964 4.550 0.001 0.000 0.336 7 Y C 0.196 175.957 175.900 -0.233 0.000 0.961 7 Y CA -0.552 57.390 58.100 -0.264 0.000 1.215 7 Y CB 0.425 38.821 38.460 -0.106 0.000 1.120 7 Y HN 0.594 nan 8.280 nan 0.000 0.499 8 F N 2.058 122.102 119.950 0.155 0.000 2.456 8 F HA 0.043 4.570 4.527 0.001 0.000 0.358 8 F C 1.690 177.552 175.800 0.103 0.000 1.095 8 F CA -0.084 57.979 58.000 0.104 0.000 1.216 8 F CB 0.833 39.880 39.000 0.080 0.000 1.125 8 F HN 0.613 nan 8.300 nan 0.000 0.549 9 E N 1.667 122.027 120.200 0.266 0.000 2.130 9 E HA -0.186 4.165 4.350 0.002 0.000 0.196 9 E C 0.036 176.723 176.600 0.145 0.000 0.998 9 E CA 1.211 57.708 56.400 0.162 0.000 0.806 9 E CB 0.341 30.116 29.700 0.125 0.000 0.738 9 E HN 0.565 nan 8.360 nan 0.000 0.459 10 E N -0.026 120.273 120.200 0.164 0.000 2.383 10 E HA 0.339 4.690 4.350 0.002 0.000 0.275 10 E C -2.573 174.100 176.600 0.121 0.000 0.918 10 E CA -2.119 54.353 56.400 0.120 0.000 0.764 10 E CB 2.023 31.771 29.700 0.081 0.000 1.252 10 E HN 0.059 nan 8.360 nan 0.000 0.449 11 P HA 0.503 nan 4.420 nan 0.000 0.276 11 P C -0.077 177.247 177.300 0.040 0.000 1.252 11 P CA 0.029 63.176 63.100 0.078 0.000 0.802 11 P CB 1.033 32.786 31.700 0.089 0.000 1.035 12 G N 0.090 108.899 108.800 0.015 0.000 2.351 12 G HA2 -0.088 3.873 3.960 0.002 0.000 0.353 12 G HA3 -0.088 3.873 3.960 0.002 0.000 0.353 12 G C 0.327 175.228 174.900 0.001 0.000 1.358 12 G CA -0.278 44.849 45.100 0.045 0.000 0.995 12 G HN 0.505 nan 8.290 nan 0.000 0.611 13 K N 0.123 120.568 120.400 0.074 0.000 2.152 13 K HA -0.146 4.175 4.320 0.002 0.000 0.206 13 K C 2.271 178.849 176.600 -0.037 0.000 1.048 13 K CA 2.324 58.640 56.287 0.048 0.000 0.933 13 K CB -0.182 32.381 32.500 0.105 0.000 0.721 13 K HN 0.668 nan 8.250 nan 0.000 0.447 14 E N 0.456 120.623 120.200 -0.056 0.000 2.130 14 E HA -0.199 4.152 4.350 0.002 0.000 0.196 14 E C 1.535 178.042 176.600 -0.155 0.000 0.998 14 E CA 1.353 57.703 56.400 -0.083 0.000 0.806 14 E CB -0.294 29.367 29.700 -0.064 0.000 0.738 14 E HN 0.339 nan 8.360 nan 0.000 0.459 15 N N 0.628 119.148 118.700 -0.301 0.000 2.459 15 N HA -0.071 4.670 4.740 0.002 0.000 0.181 15 N C 1.522 176.824 175.510 -0.347 0.000 1.046 15 N CA 1.300 54.001 53.050 -0.581 0.000 0.904 15 N CB -0.330 37.318 38.487 -1.397 0.000 0.964 15 N HN 0.222 nan 8.380 nan 0.000 0.444 16 T N 1.574 116.014 114.554 -0.189 0.000 2.594 16 T HA -0.237 4.114 4.350 0.002 0.000 0.266 16 T C 1.751 176.425 174.700 -0.043 0.000 1.070 16 T CA 1.709 63.757 62.100 -0.088 0.000 1.166 16 T CB -0.306 68.534 68.868 -0.047 0.000 0.862 16 T HN 0.191 nan 8.240 nan 0.000 0.436 17 E N 0.592 120.769 120.200 -0.038 0.000 2.097 17 E HA -0.130 4.221 4.350 0.002 0.000 0.196 17 E C 2.295 178.910 176.600 0.024 0.000 1.000 17 E CA 1.251 57.646 56.400 -0.008 0.000 0.804 17 E CB -0.262 29.433 29.700 -0.008 0.000 0.740 17 E HN 0.198 nan 8.360 nan 0.000 0.454 18 R N 0.006 120.535 120.500 0.049 0.000 2.075 18 R HA -0.068 4.274 4.340 0.002 0.000 0.232 18 R C 2.424 178.828 176.300 0.173 0.000 1.126 18 R CA 1.436 57.618 56.100 0.137 0.000 0.963 18 R CB -1.007 29.453 30.300 0.267 0.000 0.858 18 R HN 0.268 nan 8.270 nan 0.000 0.435 19 V N -0.481 119.547 119.914 0.191 0.000 2.427 19 V HA -0.088 4.033 4.120 0.002 0.000 0.248 19 V C 1.928 178.079 176.094 0.095 0.000 1.051 19 V CA 1.679 64.093 62.300 0.191 0.000 1.048 19 V CB -0.386 31.557 31.823 0.201 0.000 0.666 19 V HN 0.289 nan 8.190 nan 0.000 0.456 20 L N 0.231 121.484 121.223 0.050 0.000 2.141 20 L HA -0.097 4.244 4.340 0.002 0.000 0.209 20 L C 2.888 179.766 176.870 0.013 0.000 1.094 20 L CA 2.109 56.957 54.840 0.013 0.000 0.763 20 L CB -0.602 41.449 42.059 -0.014 0.000 0.908 20 L HN 0.425 nan 8.230 nan 0.000 0.437 21 E N 0.054 120.272 120.200 0.030 0.000 2.046 21 E HA -0.173 4.178 4.350 0.002 0.000 0.190 21 E C 2.352 178.974 176.600 0.037 0.000 0.982 21 E CA 0.921 57.337 56.400 0.026 0.000 0.800 21 E CB -0.146 29.573 29.700 0.032 0.000 0.756 21 E HN 0.458 nan 8.360 nan 0.000 0.449 22 L N 1.329 122.585 121.223 0.054 0.000 2.083 22 L HA -0.171 4.170 4.340 0.002 0.000 0.209 22 L C 2.836 179.741 176.870 0.058 0.000 1.083 22 L CA 1.043 55.912 54.840 0.048 0.000 0.752 22 L CB -0.785 41.303 42.059 0.048 0.000 0.899 22 L HN 0.150 nan 8.230 nan 0.000 0.433 23 V N -2.104 117.857 119.914 0.078 0.000 2.343 23 V HA -0.095 4.026 4.120 0.002 0.000 0.247 23 V C 2.348 178.523 176.094 0.135 0.000 1.051 23 V CA 1.822 64.197 62.300 0.126 0.000 1.036 23 V CB -1.611 30.315 31.823 0.173 0.000 0.654 23 V HN 0.368 nan 8.190 nan 0.000 0.451 24 G N -0.236 108.604 108.800 0.067 0.000 2.514 24 G HA2 -0.356 3.605 3.960 0.002 0.000 0.217 24 G HA3 -0.356 3.605 3.960 0.002 0.000 0.217 24 G C 1.505 176.446 174.900 0.068 0.000 1.198 24 G CA 1.189 46.318 45.100 0.048 0.000 0.780 24 G HN 0.647 nan 8.290 nan 0.000 0.565 25 E N -0.152 120.076 120.200 0.048 0.000 2.049 25 E HA -0.232 4.119 4.350 0.002 0.000 0.198 25 E C 2.586 179.213 176.600 0.044 0.000 1.007 25 E CA 1.323 57.745 56.400 0.038 0.000 0.809 25 E CB -0.082 29.633 29.700 0.024 0.000 0.749 25 E HN 0.268 nan 8.360 nan 0.000 0.450 26 R N 0.472 121.002 120.500 0.050 0.000 2.120 26 R HA -0.081 4.260 4.340 0.002 0.000 0.234 26 R C 1.865 178.196 176.300 0.053 0.000 1.123 26 R CA 1.563 57.688 56.100 0.042 0.000 0.975 26 R CB -0.583 29.740 30.300 0.038 0.000 0.866 26 R HN 0.219 nan 8.270 nan 0.000 0.446 27 A N 0.572 123.455 122.820 0.105 0.000 1.873 27 A HA -0.145 4.177 4.320 0.002 0.000 0.215 27 A C 1.725 179.357 177.584 0.079 0.000 1.186 27 A CA 1.795 53.906 52.037 0.124 0.000 0.616 27 A CB -0.672 18.528 19.000 0.334 0.000 0.823 27 A HN 0.391 nan 8.150 nan 0.000 0.442 28 D N -0.202 120.243 120.400 0.075 0.000 2.092 28 D HA -0.185 4.456 4.640 0.002 0.000 0.193 28 D C 2.189 178.505 176.300 0.027 0.000 0.994 28 D CA 1.648 55.676 54.000 0.047 0.000 0.828 28 D CB -0.594 40.229 40.800 0.037 0.000 0.963 28 D HN 0.616 nan 8.370 nan 0.000 0.450 29 Q N -0.260 119.553 119.800 0.022 0.000 2.096 29 Q HA -0.136 4.205 4.340 0.002 0.000 0.208 29 Q C 2.228 178.228 176.000 0.000 0.000 0.993 29 Q CA 1.025 56.834 55.803 0.009 0.000 0.862 29 Q CB -0.121 28.621 28.738 0.007 0.000 0.915 29 Q HN 0.341 nan 8.270 nan 0.000 0.416 30 L N -1.507 119.714 121.223 -0.002 0.000 2.554 30 L HA 0.229 4.570 4.340 0.002 0.000 0.225 30 L C 0.862 177.719 176.870 -0.022 0.000 1.104 30 L CA 0.176 55.005 54.840 -0.019 0.000 0.866 30 L CB 0.344 42.385 42.059 -0.030 0.000 1.047 30 L HN 0.327 nan 8.230 nan 0.000 0.468 31 G N 1.841 110.636 108.800 -0.008 0.000 2.326 31 G HA2 -0.260 3.701 3.960 0.002 0.000 0.286 31 G HA3 -0.260 3.701 3.960 0.002 0.000 0.286 31 G C -0.255 174.626 174.900 -0.031 0.000 1.096 31 G CA -0.156 44.939 45.100 -0.008 0.000 1.003 31 G HN 0.245 nan 8.290 nan 0.000 0.503 32 I N -0.574 119.968 120.570 -0.047 0.000 2.441 32 I HA 0.518 4.690 4.170 0.002 0.000 0.295 32 I C 1.247 177.282 176.117 -0.136 0.000 0.994 32 I CA -1.052 60.164 61.300 -0.139 0.000 1.144 32 I CB 1.657 39.516 38.000 -0.234 0.000 1.314 32 I HN 0.390 nan 8.210 nan 0.000 0.445 33 R N 3.710 124.123 120.500 -0.145 0.000 2.572 33 R HA 0.332 4.673 4.340 0.002 0.000 0.370 33 R C -0.755 175.514 176.300 -0.051 0.000 1.005 33 R CA -0.354 55.743 56.100 -0.005 0.000 1.146 33 R CB 0.217 30.543 30.300 0.043 0.000 1.390 33 R HN 0.454 nan 8.270 nan 0.000 0.553 34 N N 1.156 119.661 118.700 -0.325 0.000 2.417 34 N HA 0.293 5.034 4.740 0.002 0.000 0.274 34 N C -1.750 173.476 175.510 -0.474 0.000 0.987 34 N CA -0.200 52.710 53.050 -0.233 0.000 0.912 34 N CB 1.400 39.787 38.487 -0.166 0.000 1.177 34 N HN 0.006 nan 8.380 nan 0.000 0.490 35 F N 0.675 120.613 119.950 -0.019 0.000 2.539 35 F HA 0.348 4.876 4.527 0.001 0.000 0.318 35 F C 0.179 175.965 175.800 -0.024 0.000 1.135 35 F CA -0.973 57.015 58.000 -0.021 0.000 0.915 35 F CB 1.761 40.753 39.000 -0.014 0.000 1.176 35 F HN -0.007 nan 8.300 nan 0.000 0.440 36 V N 5.314 125.297 119.914 0.115 0.000 2.417 36 V HA 0.858 4.979 4.120 0.002 0.000 0.291 36 V C -1.350 174.781 176.094 0.061 0.000 1.024 36 V CA -0.496 61.841 62.300 0.061 0.000 0.861 36 V CB 1.644 33.469 31.823 0.003 0.000 0.985 36 V HN 0.550 nan 8.190 nan 0.000 0.436 37 V N 6.104 126.047 119.914 0.049 0.000 2.638 37 V HA 0.706 4.828 4.120 0.002 0.000 0.306 37 V C 0.290 176.381 176.094 -0.004 0.000 1.052 37 V CA -0.493 61.822 62.300 0.024 0.000 0.885 37 V CB 1.758 33.596 31.823 0.025 0.000 0.999 37 V HN 1.099 nan 8.190 nan 0.000 0.424 38 A N 2.748 125.550 122.820 -0.029 0.000 2.347 38 A HA 0.664 4.985 4.320 0.002 0.000 0.287 38 A C 0.283 177.818 177.584 -0.081 0.000 1.199 38 A CA 0.031 52.027 52.037 -0.067 0.000 0.851 38 A CB 0.450 19.396 19.000 -0.091 0.000 1.118 38 A HN 0.855 nan 8.150 nan 0.000 0.525 39 S N 2.778 118.423 115.700 -0.092 0.000 2.721 39 S HA 0.334 4.806 4.470 0.002 0.000 0.264 39 S C 0.862 175.381 174.600 -0.134 0.000 1.161 39 S CA -0.572 57.572 58.200 -0.093 0.000 1.113 39 S CB 0.625 63.796 63.200 -0.048 0.000 1.079 39 S HN 0.515 nan 8.310 nan 0.000 0.479 40 V N 4.282 124.061 119.914 -0.224 0.000 2.261 40 V HA -0.116 4.005 4.120 0.002 0.000 0.246 40 V C 2.634 178.649 176.094 -0.131 0.000 1.047 40 V CA 2.490 64.611 62.300 -0.299 0.000 1.015 40 V CB -0.859 30.661 31.823 -0.505 0.000 0.642 40 V HN 0.929 nan 8.190 nan 0.000 0.446 41 S N -0.488 115.170 115.700 -0.070 0.000 2.425 41 S HA 0.227 4.698 4.470 0.002 0.000 0.225 41 S C 1.732 176.321 174.600 -0.018 0.000 1.024 41 S CA 1.204 59.393 58.200 -0.018 0.000 0.951 41 S CB 0.637 63.849 63.200 0.019 0.000 0.796 41 S HN 1.205 nan 8.310 nan 0.000 0.498 42 G N 0.870 109.654 108.800 -0.026 0.000 2.253 42 G HA2 -0.280 3.681 3.960 0.002 0.000 0.209 42 G HA3 -0.280 3.681 3.960 0.002 0.000 0.209 42 G C 0.600 175.492 174.900 -0.014 0.000 0.997 42 G CA 0.552 45.640 45.100 -0.019 0.000 0.640 42 G HN 0.510 nan 8.290 nan 0.000 0.496 43 E N 0.618 120.814 120.200 -0.007 0.000 2.035 43 E HA -0.172 4.179 4.350 0.002 0.000 0.204 43 E C 2.589 179.182 176.600 -0.011 0.000 1.025 43 E CA 2.748 59.145 56.400 -0.005 0.000 0.835 43 E CB -0.357 29.347 29.700 0.006 0.000 0.764 43 E HN 0.480 nan 8.360 nan 0.000 0.457 44 T N 0.755 115.303 114.554 -0.009 0.000 2.685 44 T HA -0.285 4.066 4.350 0.002 0.000 0.268 44 T C 1.872 176.557 174.700 -0.025 0.000 1.034 44 T CA 1.575 63.666 62.100 -0.016 0.000 1.149 44 T CB -0.591 68.268 68.868 -0.015 0.000 0.860 44 T HN 0.390 nan 8.240 nan 0.000 0.449 45 A N 1.388 124.194 122.820 -0.024 0.000 1.883 45 A HA -0.023 4.298 4.320 0.002 0.000 0.217 45 A C 2.370 179.934 177.584 -0.033 0.000 1.186 45 A CA 1.374 53.395 52.037 -0.026 0.000 0.624 45 A CB -0.973 18.017 19.000 -0.016 0.000 0.822 45 A HN 0.477 nan 8.150 nan 0.000 0.444 46 L N -0.988 120.219 121.223 -0.026 0.000 1.971 46 L HA -0.284 4.057 4.340 0.002 0.000 0.215 46 L C 2.973 179.821 176.870 -0.037 0.000 1.072 46 L CA 1.657 56.481 54.840 -0.027 0.000 0.758 46 L CB -0.600 41.447 42.059 -0.020 0.000 0.889 46 L HN 0.315 nan 8.230 nan 0.000 0.433 47 R N -0.070 120.409 120.500 -0.036 0.000 2.097 47 R HA -0.218 4.123 4.340 0.002 0.000 0.236 47 R C 2.131 178.394 176.300 -0.062 0.000 1.135 47 R CA 1.595 57.670 56.100 -0.041 0.000 0.934 47 R CB -1.557 28.723 30.300 -0.033 0.000 0.846 47 R HN 0.254 nan 8.270 nan 0.000 0.431 48 L N 1.691 122.869 121.223 -0.075 0.000 2.021 48 L HA -0.241 4.100 4.340 0.002 0.000 0.215 48 L C 2.293 179.067 176.870 -0.161 0.000 1.074 48 L CA 2.561 57.325 54.840 -0.126 0.000 0.760 48 L CB -0.872 41.108 42.059 -0.133 0.000 0.889 48 L HN 0.393 nan 8.230 nan 0.000 0.433 49 S N -1.803 113.826 115.700 -0.120 0.000 2.420 49 S HA -0.174 4.298 4.470 0.002 0.000 0.237 49 S C 1.025 175.568 174.600 -0.095 0.000 1.023 49 S CA 0.811 58.946 58.200 -0.109 0.000 0.991 49 S CB -0.691 62.471 63.200 -0.064 0.000 0.792 49 S HN 0.648 nan 8.310 nan 0.000 0.488 53 E N 1.085 121.246 120.200 -0.065 0.000 2.312 53 E HA 0.882 5.233 4.350 0.002 0.000 0.267 53 E C 0.134 176.797 176.600 0.104 0.000 0.894 53 E CA -0.275 56.127 56.400 0.004 0.000 0.773 53 E CB 2.297 32.006 29.700 0.016 0.000 1.241 53 E HN 1.794 nan 8.360 nan 0.000 0.432 54 G N 2.034 110.889 108.800 0.091 0.000 2.297 54 G HA2 -0.187 3.774 3.960 0.002 0.000 0.209 54 G HA3 -0.187 3.774 3.960 0.002 0.000 0.209 54 G C -1.178 173.795 174.900 0.121 0.000 1.267 54 G CA -0.843 44.332 45.100 0.126 0.000 1.127 54 G HN 0.548 nan 8.290 nan 0.000 0.498 55 N N 0.644 119.424 118.700 0.133 0.000 2.406 55 N HA 0.455 5.196 4.740 0.002 0.000 0.251 55 N C -0.321 175.287 175.510 0.164 0.000 1.069 55 N CA -0.234 52.879 53.050 0.105 0.000 0.947 55 N CB 0.134 38.656 38.487 0.058 0.000 1.111 55 N HN 0.415 nan 8.380 nan 0.000 0.497 56 I N 3.389 124.030 120.570 0.118 0.000 2.404 56 I HA 0.259 4.430 4.170 0.002 0.000 0.293 56 I C -0.294 175.868 176.117 0.075 0.000 0.992 56 I CA -0.907 60.465 61.300 0.119 0.000 1.149 56 I CB 1.966 39.992 38.000 0.043 0.000 1.315 56 I HN 0.185 nan 8.210 nan 0.000 0.446 57 V N 5.808 125.770 119.914 0.079 0.000 2.531 57 V HA 0.484 4.606 4.120 0.002 0.000 0.301 57 V C -0.586 175.544 176.094 0.060 0.000 1.034 57 V CA -0.073 62.262 62.300 0.058 0.000 0.865 57 V CB 1.992 33.837 31.823 0.036 0.000 0.995 57 V HN 0.761 nan 8.190 nan 0.000 0.424 58 S N 5.581 121.316 115.700 0.058 0.000 2.433 58 S HA 0.672 5.143 4.470 0.002 0.000 0.310 58 S C -0.705 173.936 174.600 0.068 0.000 1.097 58 S CA -0.228 57.998 58.200 0.044 0.000 1.103 58 S CB 1.212 64.425 63.200 0.023 0.000 0.992 58 S HN 1.671 nan 8.310 nan 0.000 0.469 59 V N 3.866 123.813 119.914 0.055 0.000 2.459 59 V HA 0.825 4.946 4.120 0.002 0.000 0.295 59 V C 0.132 176.219 176.094 -0.011 0.000 1.029 59 V CA -0.227 62.117 62.300 0.073 0.000 0.874 59 V CB 1.134 33.032 31.823 0.124 0.000 0.985 59 V HN 0.849 nan 8.190 nan 0.000 0.438 60 T N 3.553 118.092 114.554 -0.024 0.000 2.893 60 T HA 0.457 4.808 4.350 0.002 0.000 0.279 60 T C 0.135 174.839 174.700 0.006 0.000 0.991 60 T CA -0.278 61.781 62.100 -0.069 0.000 0.950 60 T CB 0.766 69.601 68.868 -0.054 0.000 1.223 60 T HN 0.927 nan 8.240 nan 0.000 0.585 61 H N 0.734 119.756 119.070 -0.080 0.000 2.679 61 H HA 0.206 4.765 4.556 0.005 0.000 0.369 61 H C 0.583 175.927 175.328 0.026 0.000 1.178 61 H CA -0.636 55.392 56.048 -0.033 0.000 1.419 61 H CB 0.408 30.004 29.762 -0.276 0.000 1.458 61 H HN 0.613 nan 8.280 nan 0.000 0.605 62 H N 0.350 119.508 119.070 0.147 0.000 2.607 62 H HA 0.328 4.899 4.556 0.024 0.000 0.367 62 H C -0.463 174.882 175.328 0.028 0.000 1.181 62 H CA -0.648 55.395 56.048 -0.008 0.000 1.402 62 H CB 0.529 30.204 29.762 -0.145 0.000 1.474 62 H HN 0.628 nan 8.280 nan 0.000 0.596 63 A N 0.912 123.779 122.820 0.079 0.000 2.488 63 A HA 0.411 4.732 4.320 0.002 0.000 0.249 63 A C 1.507 179.115 177.584 0.041 0.000 1.083 63 A CA 0.490 52.544 52.037 0.029 0.000 0.768 63 A CB -0.766 18.262 19.000 0.048 0.000 1.017 63 A HN 1.442 nan 8.150 nan 0.000 0.496 64 G N 0.978 109.754 108.800 -0.039 0.000 2.176 64 G HA2 -0.281 3.680 3.960 0.002 0.000 0.232 64 G HA3 -0.281 3.680 3.960 0.002 0.000 0.232 64 G C 0.724 175.535 174.900 -0.149 0.000 0.986 64 G CA 0.720 45.805 45.100 -0.026 0.000 0.643 64 G HN 1.237 nan 8.290 nan 0.000 0.522 65 F N 0.990 120.572 119.950 -0.614 0.000 2.171 65 F HA 0.188 4.710 4.527 -0.008 0.000 0.300 65 F C 2.403 178.051 175.800 -0.253 0.000 1.090 65 F CA 2.416 60.027 58.000 -0.648 0.000 1.293 65 F CB 0.075 38.621 39.000 -0.757 0.000 1.013 65 F HN 0.193 nan 8.300 nan 0.000 0.486 66 R N -0.252 120.155 120.500 -0.155 0.000 2.167 66 R HA 0.276 4.617 4.340 0.002 0.000 0.195 66 R C -0.481 175.759 176.300 -0.101 0.000 1.027 66 R CA 0.558 56.566 56.100 -0.154 0.000 1.114 66 R CB 0.207 30.515 30.300 0.013 0.000 1.075 66 R HN 0.199 nan 8.270 nan 0.000 0.538 67 E N 0.504 120.673 120.200 -0.051 0.000 2.272 67 E HA 0.250 4.601 4.350 0.002 0.000 0.269 67 E C -1.159 175.427 176.600 -0.024 0.000 0.877 67 E CA -0.797 55.582 56.400 -0.035 0.000 0.755 67 E CB 2.424 32.116 29.700 -0.013 0.000 1.192 67 E HN -0.072 nan 8.360 nan 0.000 0.422 68 K N 0.529 120.916 120.400 -0.021 0.000 2.543 68 K HA -0.059 4.262 4.320 0.002 0.000 0.279 68 K C 0.968 177.568 176.600 0.001 0.000 1.001 68 K CA 1.425 57.708 56.287 -0.008 0.000 1.088 68 K CB 0.075 32.570 32.500 -0.009 0.000 0.863 68 K HN 0.894 nan 8.250 nan 0.000 0.488 69 G N 2.244 111.050 108.800 0.010 0.000 2.166 69 G HA2 -0.250 3.711 3.960 0.002 0.000 0.260 69 G HA3 -0.250 3.711 3.960 0.002 0.000 0.260 69 G C -0.207 174.700 174.900 0.012 0.000 0.986 69 G CA 0.189 45.297 45.100 0.013 0.000 0.683 69 G HN 0.497 nan 8.290 nan 0.000 0.527 70 Q N -0.931 118.875 119.800 0.010 0.000 2.337 70 Q HA 0.705 5.046 4.340 0.002 0.000 0.266 70 Q C -0.490 175.519 176.000 0.016 0.000 1.023 70 Q CA -0.919 54.891 55.803 0.012 0.000 0.829 70 Q CB 2.013 30.758 28.738 0.012 0.000 1.306 70 Q HN 0.290 nan 8.270 nan 0.000 0.449 71 L N 2.232 123.467 121.223 0.019 0.000 2.272 71 L HA 0.258 4.599 4.340 0.002 0.000 0.289 71 L C 1.088 177.976 176.870 0.031 0.000 1.032 71 L CA 0.352 55.205 54.840 0.022 0.000 0.810 71 L CB 1.111 43.178 42.059 0.014 0.000 1.205 71 L HN 0.651 nan 8.230 nan 0.000 0.422 72 E N 3.183 123.412 120.200 0.048 0.000 2.150 72 E HA -0.084 4.268 4.350 0.002 0.000 0.193 72 E C 0.394 177.009 176.600 0.025 0.000 0.985 72 E CA 0.454 56.886 56.400 0.053 0.000 0.814 72 E CB 0.135 29.884 29.700 0.082 0.000 0.752 72 E HN 0.419 nan 8.360 nan 0.000 0.466 73 L N 2.676 123.905 121.223 0.010 0.000 2.500 73 L HA 0.004 4.345 4.340 0.002 0.000 0.272 73 L C 0.076 176.950 176.870 0.007 0.000 1.149 73 L CA 0.492 55.332 54.840 0.000 0.000 0.897 73 L CB 0.190 42.244 42.059 -0.008 0.000 1.178 73 L HN 0.080 nan 8.230 nan 0.000 0.473 74 E N 3.744 123.949 120.200 0.008 0.000 2.383 74 E HA -0.034 4.317 4.350 0.002 0.000 0.264 74 E C 0.457 177.061 176.600 0.007 0.000 1.050 74 E CA -0.220 56.185 56.400 0.009 0.000 0.896 74 E CB 0.946 30.651 29.700 0.009 0.000 0.982 74 E HN 0.555 nan 8.360 nan 0.000 0.424 75 D N 2.209 122.613 120.400 0.008 0.000 2.149 75 D HA -0.177 4.464 4.640 0.002 0.000 0.198 75 D C 1.399 177.703 176.300 0.007 0.000 0.990 75 D CA 1.474 55.479 54.000 0.008 0.000 0.839 75 D CB 0.074 40.879 40.800 0.008 0.000 0.948 75 D HN 0.506 nan 8.370 nan 0.000 0.460 76 E N 0.871 121.074 120.200 0.005 0.000 2.038 76 E HA -0.158 4.193 4.350 0.002 0.000 0.195 76 E C 2.197 178.799 176.600 0.003 0.000 1.000 76 E CA 1.248 57.650 56.400 0.004 0.000 0.803 76 E CB -0.230 29.472 29.700 0.003 0.000 0.750 76 E HN 0.278 nan 8.360 nan 0.000 0.448 77 A N 1.609 124.431 122.820 0.003 0.000 1.933 77 A HA -0.239 4.082 4.320 0.002 0.000 0.218 77 A C 2.153 179.739 177.584 0.002 0.000 1.175 77 A CA 1.774 53.812 52.037 0.001 0.000 0.628 77 A CB -0.544 18.457 19.000 0.000 0.000 0.814 77 A HN 0.142 nan 8.150 nan 0.000 0.444 78 R N -0.111 120.391 120.500 0.005 0.000 2.070 78 R HA -0.193 4.149 4.340 0.002 0.000 0.232 78 R C 1.656 177.961 176.300 0.009 0.000 1.138 78 R CA 2.113 58.218 56.100 0.008 0.000 0.936 78 R CB -0.569 29.737 30.300 0.010 0.000 0.839 78 R HN 0.440 nan 8.270 nan 0.000 0.429 79 D N 0.435 120.840 120.400 0.008 0.000 2.127 79 D HA -0.220 4.421 4.640 0.002 0.000 0.190 79 D C 1.848 178.152 176.300 0.006 0.000 1.000 79 D CA 2.145 56.150 54.000 0.008 0.000 0.839 79 D CB -0.362 40.441 40.800 0.006 0.000 0.955 79 D HN 0.459 nan 8.370 nan 0.000 0.446 80 A N 0.090 122.912 122.820 0.003 0.000 1.884 80 A HA -0.228 4.093 4.320 0.002 0.000 0.219 80 A C 2.100 179.684 177.584 0.000 0.000 1.197 80 A CA 1.487 53.524 52.037 0.000 0.000 0.637 80 A CB -0.929 18.070 19.000 -0.002 0.000 0.827 80 A HN 0.174 nan 8.150 nan 0.000 0.450 81 L N -0.653 120.571 121.223 0.001 0.000 1.994 81 L HA -0.133 4.208 4.340 0.002 0.000 0.208 81 L C 2.541 179.414 176.870 0.006 0.000 1.071 81 L CA 1.597 56.438 54.840 0.002 0.000 0.745 81 L CB -0.758 41.304 42.059 0.005 0.000 0.892 81 L HN 0.388 nan 8.230 nan 0.000 0.431 82 L N -0.861 120.368 121.223 0.011 0.000 2.187 82 L HA -0.212 4.129 4.340 0.002 0.000 0.213 82 L C 2.590 179.466 176.870 0.010 0.000 1.100 82 L CA 0.952 55.800 54.840 0.014 0.000 0.765 82 L CB -0.468 41.601 42.059 0.017 0.000 0.904 82 L HN 0.409 nan 8.230 nan 0.000 0.437 83 E N 0.335 120.539 120.200 0.006 0.000 2.150 83 E HA -0.167 4.184 4.350 0.002 0.000 0.193 83 E C 2.035 178.637 176.600 0.002 0.000 0.985 83 E CA 0.790 57.193 56.400 0.004 0.000 0.814 83 E CB 0.225 29.927 29.700 0.002 0.000 0.752 83 E HN 0.435 nan 8.360 nan 0.000 0.466 84 R N -0.999 119.501 120.500 0.000 0.000 2.275 84 R HA 0.049 4.390 4.340 0.002 0.000 0.199 84 R C 1.469 177.769 176.300 -0.000 0.000 0.989 84 R CA 0.812 56.910 56.100 -0.003 0.000 1.016 84 R CB 0.294 30.589 30.300 -0.008 0.000 0.918 84 R HN 0.262 nan 8.270 nan 0.000 0.473 85 G N 0.596 109.399 108.800 0.005 0.000 2.159 85 G HA2 -0.229 3.732 3.960 0.002 0.000 0.227 85 G HA3 -0.229 3.732 3.960 0.002 0.000 0.227 85 G C 0.010 174.918 174.900 0.014 0.000 0.986 85 G CA -0.073 45.033 45.100 0.010 0.000 0.651 85 G HN 0.137 nan 8.290 nan 0.000 0.523 86 V N 1.688 121.610 119.914 0.013 0.000 2.389 86 V HA 0.270 4.391 4.120 0.002 0.000 0.264 86 V C 0.599 176.710 176.094 0.029 0.000 1.049 86 V CA -0.644 61.667 62.300 0.019 0.000 0.932 86 V CB 0.626 32.455 31.823 0.011 0.000 1.011 86 V HN 0.415 nan 8.190 nan 0.000 0.475 87 N N 4.027 122.749 118.700 0.036 0.000 2.440 87 N HA 0.175 4.917 4.740 0.002 0.000 0.265 87 N C -0.541 175.009 175.510 0.066 0.000 1.239 87 N CA 0.064 53.141 53.050 0.046 0.000 0.909 87 N CB 0.759 39.268 38.487 0.036 0.000 1.066 87 N HN 0.437 nan 8.380 nan 0.000 0.474 88 V N 3.203 123.164 119.914 0.078 0.000 2.435 88 V HA 0.381 4.502 4.120 0.002 0.000 0.290 88 V C -0.713 175.483 176.094 0.169 0.000 1.030 88 V CA -0.640 61.717 62.300 0.095 0.000 0.881 88 V CB 0.547 32.404 31.823 0.056 0.000 0.983 88 V HN 0.583 nan 8.190 nan 0.000 0.445 89 Y N 3.582 123.892 120.300 0.016 0.000 2.553 89 Y HA 0.819 5.364 4.550 -0.007 0.000 0.347 89 Y C -0.396 175.526 175.900 0.037 0.000 1.019 89 Y CA -0.818 57.297 58.100 0.025 0.000 1.032 89 Y CB 2.105 40.579 38.460 0.023 0.000 1.284 89 Y HN 0.728 nan 8.280 nan 0.000 0.466 90 A N 2.717 125.072 122.820 -0.776 0.000 2.427 90 A HA 0.883 5.204 4.320 0.002 0.000 0.298 90 A C -0.886 176.230 177.584 -0.780 0.000 1.036 90 A CA -0.027 51.668 52.037 -0.571 0.000 0.701 90 A CB 1.208 20.085 19.000 -0.204 0.000 1.250 90 A HN 1.538 nan 8.150 nan 0.000 0.412 91 G N 0.120 108.656 108.800 -0.441 0.000 2.576 91 G HA2 0.639 4.600 3.960 0.002 0.000 0.290 91 G HA3 0.639 4.600 3.960 0.002 0.000 0.290 91 G C -0.286 174.621 174.900 0.013 0.000 1.442 91 G CA 0.133 45.107 45.100 -0.210 0.000 0.792 91 G HN 1.826 nan 8.290 nan 0.000 0.491 92 S N -0.215 115.470 115.700 -0.025 0.000 2.563 92 S HA 0.064 4.535 4.470 0.002 0.000 0.294 92 S C 0.245 174.877 174.600 0.054 0.000 1.279 92 S CA -0.022 58.099 58.200 -0.131 0.000 1.069 92 S CB -0.235 62.872 63.200 -0.155 0.000 0.828 92 S HN 0.590 nan 8.310 nan 0.000 0.497 93 H N 2.283 121.302 119.070 -0.086 0.000 3.046 93 H HA 0.191 4.742 4.556 -0.010 0.000 0.303 93 H C 1.603 176.924 175.328 -0.012 0.000 1.002 93 H CA -0.107 55.934 56.048 -0.011 0.000 1.460 93 H CB 0.508 30.278 29.762 0.014 0.000 1.493 93 H HN 0.902 nan 8.280 nan 0.000 0.559 94 A N 4.633 127.519 122.820 0.109 0.000 1.978 94 A HA -0.147 4.174 4.320 0.002 0.000 0.220 94 A C 1.750 179.351 177.584 0.029 0.000 1.170 94 A CA 1.142 53.209 52.037 0.050 0.000 0.636 94 A CB -0.143 18.870 19.000 0.022 0.000 0.810 94 A HN 0.686 nan 8.150 nan 0.000 0.448 95 L N -0.157 121.090 121.223 0.039 0.000 2.791 95 L HA 0.136 4.478 4.340 0.002 0.000 0.239 95 L C 1.305 178.208 176.870 0.054 0.000 1.203 95 L CA 0.487 55.346 54.840 0.031 0.000 1.002 95 L CB -0.049 42.024 42.059 0.022 0.000 1.295 95 L HN 0.608 nan 8.230 nan 0.000 0.504 96 S N -2.692 113.047 115.700 0.065 0.000 4.193 96 S HA 0.411 4.883 4.470 0.002 0.000 0.211 96 S C 1.051 175.668 174.600 0.028 0.000 1.162 96 S CA 0.411 58.648 58.200 0.061 0.000 1.039 96 S CB 0.696 63.957 63.200 0.102 0.000 1.371 96 S HN 0.352 nan 8.310 nan 0.000 0.550 97 G N 1.567 110.372 108.800 0.009 0.000 2.575 97 G HA2 -0.265 3.696 3.960 0.002 0.000 0.267 97 G HA3 -0.265 3.696 3.960 0.002 0.000 0.267 97 G C 0.664 175.536 174.900 -0.048 0.000 1.264 97 G CA 0.197 45.278 45.100 -0.032 0.000 0.935 97 G HN 1.204 nan 8.290 nan 0.000 0.568 98 V N 2.010 121.902 119.914 -0.035 0.000 2.970 98 V HA 0.076 4.197 4.120 0.002 0.000 0.260 98 V C 2.996 179.091 176.094 0.002 0.000 1.100 98 V CA 2.729 65.016 62.300 -0.023 0.000 1.122 98 V CB -0.694 31.120 31.823 -0.015 0.000 0.721 98 V HN 1.347 nan 8.190 nan 0.000 0.483 99 G N -0.052 108.752 108.800 0.006 0.000 2.448 99 G HA2 -0.274 3.687 3.960 0.002 0.000 0.219 99 G HA3 -0.274 3.687 3.960 0.002 0.000 0.219 99 G C 1.699 176.618 174.900 0.031 0.000 1.127 99 G CA 0.766 45.878 45.100 0.020 0.000 0.766 99 G HN 0.483 nan 8.290 nan 0.000 0.552 100 R N 0.169 120.682 120.500 0.022 0.000 2.119 100 R HA 0.068 4.409 4.340 0.002 0.000 0.222 100 R C 2.674 178.991 176.300 0.029 0.000 1.088 100 R CA 1.149 57.266 56.100 0.029 0.000 0.984 100 R CB -0.513 29.803 30.300 0.026 0.000 0.884 100 R HN 0.264 nan 8.270 nan 0.000 0.447 101 G N 1.346 110.158 108.800 0.019 0.000 2.418 101 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 101 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 101 G C 1.435 176.380 174.900 0.075 0.000 1.158 101 G CA 0.787 45.903 45.100 0.027 0.000 0.771 101 G HN 0.239 nan 8.290 nan 0.000 0.545 102 I N 0.907 121.538 120.570 0.101 0.000 2.142 102 I HA -0.179 3.992 4.170 0.002 0.000 0.240 102 I C 3.014 179.284 176.117 0.255 0.000 1.078 102 I CA 1.286 62.704 61.300 0.197 0.000 1.343 102 I CB -0.340 37.724 38.000 0.107 0.000 1.046 102 I HN 0.100 nan 8.210 nan 0.000 0.405 103 S N 0.557 116.343 115.700 0.142 0.000 2.382 103 S HA -0.168 4.304 4.470 0.002 0.000 0.228 103 S C 1.631 176.281 174.600 0.083 0.000 1.027 103 S CA 1.396 59.669 58.200 0.123 0.000 0.991 103 S CB -0.619 62.625 63.200 0.073 0.000 0.823 103 S HN 0.472 nan 8.310 nan 0.000 0.469 104 N N 0.370 119.097 118.700 0.045 0.000 2.364 104 N HA -0.108 4.633 4.740 0.002 0.000 0.183 104 N C 1.853 177.334 175.510 -0.048 0.000 1.022 104 N CA 0.640 53.688 53.050 -0.003 0.000 0.883 104 N CB 0.028 38.506 38.487 -0.015 0.000 0.965 104 N HN 0.137 nan 8.380 nan 0.000 0.438 105 R N 0.095 120.565 120.500 -0.051 0.000 2.146 105 R HA 0.123 4.464 4.340 0.002 0.000 0.206 105 R C 0.504 176.486 176.300 -0.530 0.000 1.049 105 R CA 1.106 57.024 56.100 -0.304 0.000 1.029 105 R CB 0.096 30.182 30.300 -0.356 0.000 0.949 105 R HN 0.072 nan 8.270 nan 0.000 0.471 106 F N -1.497 118.450 119.950 -0.005 0.000 2.706 106 F HA 0.448 4.973 4.527 -0.003 0.000 0.313 106 F C 1.499 177.299 175.800 -0.001 0.000 1.096 106 F CA 0.255 58.253 58.000 -0.002 0.000 1.219 106 F CB 1.163 40.163 39.000 -0.001 0.000 1.051 106 F HN 0.230 nan 8.300 nan 0.000 0.568 107 G N 0.442 109.325 108.800 0.139 0.000 2.579 107 G HA2 -0.304 3.658 3.960 0.002 0.000 0.222 107 G HA3 -0.304 3.658 3.960 0.002 0.000 0.222 107 G C 1.245 176.190 174.900 0.075 0.000 1.201 107 G CA 0.015 45.166 45.100 0.085 0.000 0.710 107 G HN 0.696 nan 8.290 nan 0.000 0.516 108 G N -0.089 108.761 108.800 0.083 0.000 2.679 108 G HA2 0.532 4.493 3.960 0.002 0.000 0.158 108 G HA3 0.532 4.493 3.960 0.002 0.000 0.158 108 G C 0.347 175.277 174.900 0.049 0.000 1.702 108 G CA 2.492 47.624 45.100 0.054 0.000 1.041 108 G HN 1.764 nan 8.290 nan 0.000 0.507 109 V N -2.601 117.336 119.914 0.039 0.000 3.012 109 V HA 0.671 4.792 4.120 0.002 0.000 0.307 109 V C -0.042 176.070 176.094 0.030 0.000 1.166 109 V CA -0.357 61.965 62.300 0.037 0.000 0.974 109 V CB 1.093 32.937 31.823 0.035 0.000 1.040 109 V HN 1.082 nan 8.190 nan 0.000 0.428 110 T N -0.199 114.374 114.554 0.031 0.000 2.927 110 T HA 0.576 4.927 4.350 0.002 0.000 0.281 110 T C -1.803 172.916 174.700 0.032 0.000 0.998 110 T CA -1.787 60.327 62.100 0.024 0.000 1.019 110 T CB 1.701 70.582 68.868 0.022 0.000 1.061 110 T HN 0.485 nan 8.240 nan 0.000 0.518 111 P HA -0.147 nan 4.420 nan 0.000 0.215 111 P C 1.803 179.139 177.300 0.060 0.000 1.157 111 P CA 0.750 63.880 63.100 0.050 0.000 0.874 111 P CB -0.190 31.543 31.700 0.054 0.000 0.790 112 V N 0.338 120.280 119.914 0.047 0.000 2.407 112 V HA -0.270 3.851 4.120 0.002 0.000 0.248 112 V C 1.870 177.991 176.094 0.044 0.000 1.055 112 V CA 2.052 64.376 62.300 0.039 0.000 1.049 112 V CB -1.035 30.800 31.823 0.020 0.000 0.662 112 V HN 0.110 nan 8.190 nan 0.000 0.455 113 E N -0.165 120.062 120.200 0.045 0.000 2.268 113 E HA -0.055 4.297 4.350 0.002 0.000 0.195 113 E C 0.866 177.498 176.600 0.053 0.000 0.995 113 E CA 0.628 57.058 56.400 0.050 0.000 0.836 113 E CB -0.083 29.645 29.700 0.047 0.000 0.763 113 E HN 0.611 nan 8.360 nan 0.000 0.491 117 E N 1.071 121.307 120.200 0.060 0.000 2.153 117 E HA -0.066 4.285 4.350 0.002 0.000 0.194 117 E C 1.824 178.452 176.600 0.047 0.000 0.988 117 E CA 2.197 58.627 56.400 0.050 0.000 0.811 117 E CB -0.307 29.419 29.700 0.043 0.000 0.746 117 E HN 0.617 nan 8.360 nan 0.000 0.466 118 T N 0.458 115.046 114.554 0.056 0.000 2.737 118 T HA -0.090 4.261 4.350 0.002 0.000 0.265 118 T C 1.851 176.584 174.700 0.054 0.000 1.038 118 T CA 1.030 63.160 62.100 0.050 0.000 1.144 118 T CB -0.233 68.674 68.868 0.066 0.000 0.866 118 T HN 0.128 nan 8.240 nan 0.000 0.434 119 L N 0.041 121.324 121.223 0.099 0.000 2.131 119 L HA -0.027 4.314 4.340 0.002 0.000 0.210 119 L C 1.817 178.752 176.870 0.109 0.000 1.092 119 L CA 0.970 55.910 54.840 0.167 0.000 0.759 119 L CB -0.346 41.856 42.059 0.238 0.000 0.903 119 L HN 0.160 nan 8.230 nan 0.000 0.435 123 S N -1.368 114.332 115.700 -0.000 0.000 2.688 123 S HA 0.320 4.792 4.470 0.002 0.000 0.266 123 S C -0.357 174.316 174.600 0.122 0.000 1.061 123 S CA -0.247 58.006 58.200 0.089 0.000 0.844 123 S CB 1.542 64.833 63.200 0.151 0.000 1.103 123 S HN -0.011 nan 8.310 nan 0.000 0.471 124 Q N 0.669 120.531 119.800 0.104 0.000 2.062 124 Q HA 0.100 4.441 4.340 0.002 0.000 0.196 124 Q C 2.188 178.248 176.000 0.100 0.000 0.967 124 Q CA 2.068 57.922 55.803 0.085 0.000 0.832 124 Q CB -1.073 27.694 28.738 0.048 0.000 0.899 124 Q HN 0.972 nan 8.270 nan 0.000 0.442 125 G N 0.230 109.094 108.800 0.107 0.000 2.450 125 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 125 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 125 G C 1.324 176.296 174.900 0.121 0.000 1.130 125 G CA 0.404 45.559 45.100 0.091 0.000 0.760 125 G HN 0.303 nan 8.290 nan 0.000 0.557 126 F N 2.124 122.094 119.950 0.032 0.000 2.161 126 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 126 F C 2.659 178.466 175.800 0.011 0.000 1.089 126 F CA 2.047 60.063 58.000 0.027 0.000 1.282 126 F CB 0.134 39.156 39.000 0.037 0.000 1.010 126 F HN 0.267 nan 8.300 nan 0.000 0.485 127 K N 0.447 120.982 120.400 0.224 0.000 2.116 127 K HA -0.083 4.239 4.320 0.002 0.000 0.203 127 K C 1.837 178.450 176.600 0.022 0.000 1.052 127 K CA 1.643 58.006 56.287 0.126 0.000 0.952 127 K CB -1.036 31.535 32.500 0.118 0.000 0.729 127 K HN 0.247 nan 8.250 nan 0.000 0.446 128 V N -0.355 119.561 119.914 0.003 0.000 2.548 128 V HA -0.156 3.965 4.120 0.002 0.000 0.249 128 V C 1.967 178.019 176.094 -0.070 0.000 1.055 128 V CA 1.499 63.771 62.300 -0.046 0.000 1.065 128 V CB -0.836 30.953 31.823 -0.057 0.000 0.681 128 V HN 0.529 nan 8.190 nan 0.000 0.462 129 C N 0.480 119.728 119.300 -0.085 0.000 2.413 129 C HA -0.130 4.331 4.460 0.002 0.000 0.277 129 C C 2.905 177.804 174.990 -0.151 0.000 1.228 129 C CA 2.062 61.001 59.018 -0.132 0.000 1.731 129 C CB -0.990 26.623 27.740 -0.211 0.000 2.042 129 C HN 0.725 nan 8.230 nan 0.000 0.468 130 V N 0.300 120.113 119.914 -0.168 0.000 2.453 130 V HA -0.151 3.971 4.120 0.002 0.000 0.247 130 V C 2.203 178.236 176.094 -0.102 0.000 1.048 130 V CA 2.593 64.805 62.300 -0.147 0.000 1.049 130 V CB -0.820 30.924 31.823 -0.133 0.000 0.672 130 V HN 0.676 nan 8.190 nan 0.000 0.457 131 E N 1.051 121.205 120.200 -0.077 0.000 2.049 131 E HA -0.262 4.089 4.350 0.002 0.000 0.198 131 E C 2.110 178.676 176.600 -0.056 0.000 1.007 131 E CA 2.716 59.080 56.400 -0.060 0.000 0.809 131 E CB -0.429 29.236 29.700 -0.058 0.000 0.749 131 E HN 0.895 nan 8.360 nan 0.000 0.450 132 I N -1.748 118.783 120.570 -0.064 0.000 2.614 132 I HA -0.030 4.141 4.170 0.002 0.000 0.258 132 I C 2.375 178.467 176.117 -0.042 0.000 1.189 132 I CA 1.045 62.321 61.300 -0.039 0.000 1.462 132 I CB -0.338 37.638 38.000 -0.040 0.000 1.092 132 I HN 0.037 nan 8.210 nan 0.000 0.442 133 A N 2.186 124.962 122.820 -0.073 0.000 1.898 133 A HA 0.062 4.383 4.320 0.002 0.000 0.216 133 A C 1.579 179.106 177.584 -0.094 0.000 1.181 133 A CA 0.876 52.858 52.037 -0.092 0.000 0.620 133 A CB -0.731 18.195 19.000 -0.123 0.000 0.819 133 A HN 0.414 nan 8.150 nan 0.000 0.442 137 A N 0.868 123.631 122.820 -0.097 0.000 1.858 137 A HA -0.084 4.238 4.320 0.002 0.000 0.216 137 A C 1.531 179.168 177.584 0.089 0.000 1.190 137 A CA 2.254 54.247 52.037 -0.074 0.000 0.617 137 A CB -0.673 18.187 19.000 -0.233 0.000 0.827 137 A HN 0.401 nan 8.150 nan 0.000 0.443 138 D N 0.079 120.538 120.400 0.099 0.000 2.182 138 D HA -0.043 4.599 4.640 0.002 0.000 0.201 138 D C 1.948 178.228 176.300 -0.033 0.000 0.986 138 D CA 1.418 55.478 54.000 0.099 0.000 0.847 138 D CB -0.319 40.523 40.800 0.071 0.000 0.942 138 D HN 0.447 nan 8.370 nan 0.000 0.467 139 A N -0.348 122.369 122.820 -0.172 0.000 2.167 139 A HA 0.344 4.665 4.320 0.002 0.000 0.214 139 A C 1.848 179.322 177.584 -0.183 0.000 1.151 139 A CA 1.207 53.056 52.037 -0.313 0.000 0.735 139 A CB -0.284 18.182 19.000 -0.890 0.000 0.802 139 A HN 0.264 nan 8.150 nan 0.000 0.467 140 G N -1.241 107.500 108.800 -0.097 0.000 2.143 140 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 140 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 140 G C 0.680 175.537 174.900 -0.071 0.000 0.991 140 G CA 0.501 45.574 45.100 -0.045 0.000 0.689 140 G HN 0.444 nan 8.290 nan 0.000 0.522 141 L N -0.182 120.967 121.223 -0.123 0.000 2.375 141 L HA 0.400 4.741 4.340 0.002 0.000 0.215 141 L C 1.629 178.460 176.870 -0.065 0.000 1.108 141 L CA 1.073 55.850 54.840 -0.105 0.000 0.830 141 L CB -0.140 41.823 42.059 -0.160 0.000 0.959 141 L HN 0.630 nan 8.230 nan 0.000 0.457 142 I N -4.177 116.353 120.570 -0.068 0.000 3.074 142 I HA 0.548 4.719 4.170 0.002 0.000 0.310 142 I C -2.802 173.279 176.117 -0.060 0.000 1.153 142 I CA -2.265 58.999 61.300 -0.060 0.000 0.993 142 I CB 2.159 40.117 38.000 -0.071 0.000 1.237 142 I HN -0.289 nan 8.210 nan 0.000 0.443 143 P HA 0.156 nan 4.420 nan 0.000 0.276 143 P C 0.161 177.397 177.300 -0.106 0.000 1.244 143 P CA -0.267 62.797 63.100 -0.059 0.000 0.801 143 P CB 2.049 33.721 31.700 -0.046 0.000 1.006 144 V N -3.225 116.619 119.914 -0.118 0.000 3.253 144 V HA 0.233 4.354 4.120 0.002 0.000 0.320 144 V C 0.869 176.912 176.094 -0.084 0.000 1.442 144 V CA 0.336 62.532 62.300 -0.174 0.000 1.097 144 V CB -0.077 31.535 31.823 -0.351 0.000 1.008 144 V HN 0.207 nan 8.190 nan 0.000 0.463 145 D N 2.067 122.437 120.400 -0.050 0.000 2.214 145 D HA 0.082 4.723 4.640 0.002 0.000 0.217 145 D C 1.287 177.575 176.300 -0.021 0.000 0.973 145 D CA 1.488 55.474 54.000 -0.024 0.000 0.880 145 D CB 0.420 41.211 40.800 -0.016 0.000 1.031 145 D HN 0.876 nan 8.370 nan 0.000 0.468 146 E N -0.141 120.040 120.200 -0.031 0.000 2.469 146 E HA 0.401 4.752 4.350 0.002 0.000 0.246 146 E C -0.424 176.162 176.600 -0.024 0.000 0.969 146 E CA -0.792 55.592 56.400 -0.027 0.000 0.881 146 E CB 0.806 30.482 29.700 -0.039 0.000 1.320 146 E HN -0.055 nan 8.360 nan 0.000 0.421 147 E N 0.089 120.273 120.200 -0.026 0.000 2.349 147 E HA 0.412 4.763 4.350 0.002 0.000 0.265 147 E C -0.726 175.817 176.600 -0.096 0.000 1.064 147 E CA -0.587 55.804 56.400 -0.015 0.000 0.886 147 E CB 1.814 31.514 29.700 -0.000 0.000 1.036 147 E HN 0.209 nan 8.360 nan 0.000 0.413 148 V N 2.446 122.290 119.914 -0.116 0.000 3.114 148 V HA 0.344 4.465 4.120 0.002 0.000 0.308 148 V C -0.577 175.394 176.094 -0.205 0.000 1.168 148 V CA -0.887 61.289 62.300 -0.206 0.000 1.015 148 V CB 2.156 33.880 31.823 -0.164 0.000 1.050 148 V HN 0.554 nan 8.190 nan 0.000 0.433 149 I N 2.492 122.881 120.570 -0.302 0.000 2.339 149 I HA 0.637 4.808 4.170 0.002 0.000 0.290 149 I C 0.316 176.404 176.117 -0.047 0.000 0.994 149 I CA -0.273 60.936 61.300 -0.153 0.000 1.191 149 I CB 1.552 39.483 38.000 -0.115 0.000 1.343 149 I HN 0.768 nan 8.210 nan 0.000 0.458 150 A N 8.100 130.894 122.820 -0.043 0.000 2.305 150 A HA 0.818 5.139 4.320 0.002 0.000 0.322 150 A C -0.523 177.061 177.584 -0.001 0.000 1.187 150 A CA -0.433 51.585 52.037 -0.033 0.000 0.825 150 A CB 0.789 19.733 19.000 -0.094 0.000 1.164 150 A HN 0.686 nan 8.150 nan 0.000 0.498 151 I N 2.052 122.634 120.570 0.021 0.000 2.466 151 I HA 0.615 4.787 4.170 0.002 0.000 0.289 151 I C 0.591 176.711 176.117 0.006 0.000 1.026 151 I CA -0.104 61.215 61.300 0.031 0.000 1.078 151 I CB 2.356 40.390 38.000 0.058 0.000 1.249 151 I HN 0.776 nan 8.210 nan 0.000 0.429 152 G N 3.052 111.859 108.800 0.012 0.000 2.725 152 G HA2 0.865 4.827 3.960 0.002 0.000 0.288 152 G HA3 0.865 4.827 3.960 0.002 0.000 0.288 152 G C -1.139 173.772 174.900 0.017 0.000 1.399 152 G CA -0.686 44.413 45.100 -0.002 0.000 0.859 152 G HN 0.821 nan 8.290 nan 0.000 0.479 153 G N -1.736 107.064 108.800 -0.001 0.000 2.682 153 G HA2 0.542 4.503 3.960 0.002 0.000 0.303 153 G HA3 0.542 4.503 3.960 0.002 0.000 0.303 153 G C -1.209 173.684 174.900 -0.012 0.000 1.341 153 G CA -0.332 44.772 45.100 0.007 0.000 0.784 153 G HN 0.686 nan 8.290 nan 0.000 0.497 154 T N 1.396 115.945 114.554 -0.007 0.000 2.811 154 T HA 0.510 4.862 4.350 0.002 0.000 0.309 154 T C 1.249 175.874 174.700 -0.125 0.000 1.005 154 T CA 1.314 63.395 62.100 -0.032 0.000 0.955 154 T CB 0.621 69.500 68.868 0.020 0.000 0.970 154 T HN 2.005 nan 8.240 nan 0.000 0.496 155 A N 3.578 126.234 122.820 -0.273 0.000 1.468 155 A HA -0.170 4.151 4.320 0.002 0.000 0.224 155 A C 0.358 177.453 177.584 -0.816 0.000 0.358 155 A CA 1.244 52.877 52.037 -0.673 0.000 1.097 155 A CB -1.672 16.642 19.000 -1.142 0.000 1.465 155 A HN 0.700 nan 8.150 nan 0.000 0.719 156 W N -0.414 120.886 121.300 -0.001 0.000 2.736 156 W HA 0.495 5.160 4.660 0.008 0.000 0.335 156 W C 0.942 177.438 176.519 -0.037 0.000 1.059 156 W CA 0.051 57.382 57.345 -0.024 0.000 1.226 156 W CB 0.771 30.221 29.460 -0.018 0.000 1.416 156 W HN 1.724 nan 8.180 nan 0.000 0.505 157 G N 1.272 110.157 108.800 0.142 0.000 2.574 157 G HA2 0.093 4.054 3.960 0.002 0.000 0.282 157 G HA3 0.093 4.054 3.960 0.002 0.000 0.282 157 G C -0.791 174.116 174.900 0.012 0.000 1.257 157 G CA 0.364 45.499 45.100 0.059 0.000 0.956 157 G HN 1.236 nan 8.290 nan 0.000 0.560 158 A N -0.504 122.311 122.820 -0.009 0.000 2.515 158 A HA 0.769 5.090 4.320 0.002 0.000 0.298 158 A C -0.042 177.512 177.584 -0.050 0.000 1.059 158 A CA 0.799 52.828 52.037 -0.013 0.000 0.698 158 A CB 1.849 20.851 19.000 0.004 0.000 1.289 158 A HN 1.769 nan 8.150 nan 0.000 0.404 159 D N -0.610 119.796 120.400 0.009 0.000 2.480 159 D HA 0.188 4.829 4.640 0.002 0.000 0.276 159 D C -0.268 176.209 176.300 0.294 0.000 1.294 159 D CA 0.333 54.355 54.000 0.036 0.000 0.829 159 D CB 0.246 41.026 40.800 -0.032 0.000 1.242 159 D HN 0.275 nan 8.370 nan 0.000 0.513 160 T N 0.407 115.079 114.554 0.195 0.000 2.921 160 T HA 0.794 5.145 4.350 0.002 0.000 0.297 160 T C -1.233 173.537 174.700 0.118 0.000 1.013 160 T CA -0.589 61.626 62.100 0.191 0.000 0.990 160 T CB 1.951 70.923 68.868 0.174 0.000 1.023 160 T HN 0.310 nan 8.240 nan 0.000 0.447 161 A N 2.911 125.792 122.820 0.101 0.000 2.427 161 A HA 0.856 5.178 4.320 0.002 0.000 0.298 161 A C -1.727 175.865 177.584 0.014 0.000 1.036 161 A CA -0.531 51.539 52.037 0.056 0.000 0.701 161 A CB 1.042 20.093 19.000 0.084 0.000 1.250 161 A HN 0.598 nan 8.150 nan 0.000 0.412 162 L N 1.313 122.513 121.223 -0.039 0.000 2.333 162 L HA 0.693 5.034 4.340 0.002 0.000 0.263 162 L C -0.484 176.346 176.870 -0.066 0.000 1.014 162 L CA -0.625 54.165 54.840 -0.083 0.000 0.820 162 L CB 2.257 44.184 42.059 -0.220 0.000 1.352 162 L HN 0.450 nan 8.230 nan 0.000 0.421 163 V N 3.780 123.665 119.914 -0.048 0.000 2.357 163 V HA 0.661 4.783 4.120 0.002 0.000 0.284 163 V C -0.596 175.476 176.094 -0.038 0.000 1.018 163 V CA -0.408 61.881 62.300 -0.019 0.000 0.841 163 V CB 1.259 33.102 31.823 0.033 0.000 0.991 163 V HN 0.618 nan 8.190 nan 0.000 0.437 164 L N 3.066 124.236 121.223 -0.088 0.000 2.654 164 L HA 0.845 5.187 4.340 0.002 0.000 0.257 164 L C -0.401 176.369 176.870 -0.166 0.000 1.093 164 L CA -0.564 54.122 54.840 -0.257 0.000 0.903 164 L CB 1.920 43.812 42.059 -0.279 0.000 1.520 164 L HN 0.228 nan 8.230 nan 0.000 0.402 165 T N 1.279 115.677 114.554 -0.260 0.000 2.842 165 T HA 0.617 4.968 4.350 0.002 0.000 0.308 165 T C -2.578 172.032 174.700 -0.149 0.000 1.041 165 T CA -0.828 61.209 62.100 -0.105 0.000 0.964 165 T CB 1.414 70.294 68.868 0.021 0.000 0.972 165 T HN 0.477 nan 8.240 nan 0.000 0.460 166 P HA 0.459 nan 4.420 nan 0.000 0.272 166 P C -1.042 176.136 177.300 -0.202 0.000 1.248 166 P CA -0.291 62.704 63.100 -0.176 0.000 0.799 166 P CB 0.528 32.120 31.700 -0.180 0.000 0.997 167 A N -0.742 121.933 122.820 -0.243 0.000 2.604 167 A HA 0.524 4.845 4.320 0.002 0.000 0.295 167 A C -0.908 176.491 177.584 -0.309 0.000 1.067 167 A CA -0.568 51.309 52.037 -0.268 0.000 0.683 167 A CB 0.564 19.477 19.000 -0.145 0.000 1.281 167 A HN 0.528 nan 8.150 nan 0.000 0.407 171 S N -0.068 115.651 115.700 0.031 0.000 2.740 171 S HA 0.335 4.806 4.470 0.002 0.000 0.244 171 S C 1.278 175.857 174.600 -0.035 0.000 1.101 171 S CA 0.013 58.229 58.200 0.027 0.000 1.123 171 S CB -0.405 62.829 63.200 0.056 0.000 1.012 171 S HN 0.286 nan 8.310 nan 0.000 0.491 172 V N -1.397 118.435 119.914 -0.136 0.000 2.250 172 V HA -0.179 3.943 4.120 0.002 0.000 0.253 172 V C 1.732 177.649 176.094 -0.294 0.000 1.065 172 V CA 1.657 63.782 62.300 -0.292 0.000 1.039 172 V CB -1.586 29.905 31.823 -0.553 0.000 0.647 172 V HN 0.548 nan 8.190 nan 0.000 0.446 173 F N 1.235 121.185 119.950 -0.001 0.000 2.788 173 F HA 0.131 4.666 4.527 0.013 0.000 0.300 173 F C 1.419 177.214 175.800 -0.008 0.000 1.229 173 F CA 0.742 58.741 58.000 -0.003 0.000 1.446 173 F CB -0.945 38.057 39.000 0.004 0.000 1.118 173 F HN 0.271 nan 8.300 nan 0.000 0.579 174 D N -0.175 120.272 120.400 0.079 0.000 2.363 174 D HA 0.101 4.742 4.640 0.002 0.000 0.214 174 D C 0.462 176.756 176.300 -0.010 0.000 1.093 174 D CA 0.108 54.134 54.000 0.044 0.000 0.837 174 D CB 0.190 41.005 40.800 0.025 0.000 0.948 174 D HN 0.164 nan 8.370 nan 0.000 0.507 175 L N 1.335 122.537 121.223 -0.035 0.000 2.367 175 L HA 0.271 4.612 4.340 0.002 0.000 0.275 175 L C -0.331 176.487 176.870 -0.087 0.000 1.129 175 L CA -0.245 54.542 54.840 -0.088 0.000 0.839 175 L CB 0.342 42.332 42.059 -0.114 0.000 1.133 175 L HN -0.293 nan 8.230 nan 0.000 0.453 176 R N 6.420 126.817 120.500 -0.171 0.000 2.494 176 R HA 0.501 4.842 4.340 0.002 0.000 0.305 176 R C -0.957 175.060 176.300 -0.472 0.000 0.959 176 R CA -0.603 55.348 56.100 -0.247 0.000 0.864 176 R CB 1.604 31.790 30.300 -0.191 0.000 1.159 176 R HN 0.643 nan 8.270 nan 0.000 0.446 177 I N 3.768 124.162 120.570 -0.293 0.000 2.312 177 I HA 0.207 4.378 4.170 0.002 0.000 0.290 177 I C 0.959 176.979 176.117 -0.161 0.000 1.008 177 I CA -0.266 60.880 61.300 -0.257 0.000 1.226 177 I CB 0.999 38.938 38.000 -0.102 0.000 1.371 177 I HN 0.633 nan 8.210 nan 0.000 0.468 178 H N 3.727 122.785 119.070 -0.021 0.000 2.337 178 H HA 0.250 4.809 4.556 0.005 0.000 0.311 178 H C -0.048 175.281 175.328 0.002 0.000 1.054 178 H CA 0.165 56.207 56.048 -0.010 0.000 1.385 178 H CB 0.531 30.276 29.762 -0.027 0.000 1.437 178 H HN 0.519 nan 8.280 nan 0.000 0.553 179 E N 0.710 120.981 120.200 0.119 0.000 2.340 179 E HA 0.358 4.709 4.350 0.002 0.000 0.273 179 E C -1.424 175.202 176.600 0.044 0.000 0.891 179 E CA -0.631 55.810 56.400 0.069 0.000 0.757 179 E CB 3.546 33.274 29.700 0.046 0.000 1.231 179 E HN -0.105 nan 8.360 nan 0.000 0.439 180 V N 4.318 124.264 119.914 0.053 0.000 2.294 180 V HA 0.155 4.276 4.120 0.002 0.000 0.272 180 V C 0.999 177.089 176.094 -0.006 0.000 1.027 180 V CA -0.053 62.280 62.300 0.056 0.000 0.823 180 V CB 0.368 32.270 31.823 0.132 0.000 1.030 180 V HN 0.737 nan 8.190 nan 0.000 0.457 181 I N 3.099 123.665 120.570 -0.007 0.000 2.252 181 I HA 0.052 4.224 4.170 0.002 0.000 0.245 181 I C 1.241 177.303 176.117 -0.092 0.000 1.102 181 I CA 1.719 63.000 61.300 -0.032 0.000 1.385 181 I CB 0.039 38.045 38.000 0.010 0.000 1.064 181 I HN 0.731 nan 8.210 nan 0.000 0.414 185 R N 1.182 121.796 120.500 0.191 0.000 2.096 185 R HA 0.021 4.362 4.340 0.002 0.000 0.235 185 R C -1.139 175.178 176.300 0.029 0.000 1.127 185 R CA 0.973 57.119 56.100 0.076 0.000 0.968 185 R CB -1.014 29.303 30.300 0.028 0.000 0.861 185 R HN 0.421 nan 8.270 nan 0.000 0.440 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 63.120 63.100 0.034 0.000 0.800 186 P CB 0.000 31.732 31.700 0.052 0.000 0.726