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 1li1_1_F DATA FIRST_RESID 4 DATA SEQUENCE IGYLLVKHSQ TDQEPMcPVG MNKLWSGYSL LYFEGQEKAH NQDLGLAGSc DATA SEQUENCE LARFSTMPFL YcNPGDVcYY ASRNDKSYWL STTAPLPXXM MPVAEDEIKP DATA SEQUENCE YISRcSVcEA PAIAIAVHSQ DVSIPHcPAG WRSLWIGYSF LMHTAAGDEG DATA SEQUENCE GGQSLVSPGS cLEDFRATPF IEcGGRGTcH YYANKYSFWL TTIPEQSFQG DATA SEQUENCE SPSADTLKAG LIRTHISRcQ VcMKNL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.148 176.117 0.051 0.000 1.063 4 I CA 0.000 61.322 61.300 0.037 0.000 1.566 4 I CB 0.000 38.020 38.000 0.034 0.000 1.214 5 G N 0.513 109.351 108.800 0.063 0.000 2.173 5 G HA2 -0.202 3.758 3.960 0.001 0.000 0.142 5 G HA3 -0.202 3.758 3.960 0.001 0.000 0.142 5 G C -0.002 174.939 174.900 0.069 0.000 1.019 5 G CA -0.058 45.077 45.100 0.058 0.000 0.699 5 G HN 0.436 nan 8.290 nan 0.000 0.495 6 Y N 1.465 121.769 120.300 0.006 0.000 2.597 6 Y HA 0.540 5.091 4.550 0.001 0.000 0.336 6 Y C 0.413 176.314 175.900 0.003 0.000 1.216 6 Y CA -0.082 58.024 58.100 0.009 0.000 1.463 6 Y CB 0.395 38.857 38.460 0.004 0.000 1.303 6 Y HN 0.166 nan 8.280 nan 0.000 0.576 7 L N 7.943 128.557 121.223 -1.015 0.000 2.305 7 L HA 0.343 4.683 4.340 0.001 0.000 0.284 7 L C -1.055 175.223 176.870 -0.987 0.000 1.013 7 L CA -1.025 53.375 54.840 -0.734 0.000 0.819 7 L CB 1.294 43.090 42.059 -0.439 0.000 1.227 7 L HN 0.556 nan 8.230 nan 0.000 0.417 8 L N 5.178 126.140 121.223 -0.435 0.000 2.275 8 L HA 0.564 4.904 4.340 0.001 0.000 0.288 8 L C -0.552 176.260 176.870 -0.096 0.000 1.046 8 L CA -0.098 54.685 54.840 -0.096 0.000 0.805 8 L CB 1.605 43.751 42.059 0.146 0.000 1.193 8 L HN 0.268 nan 8.230 nan 0.000 0.426 9 V N 5.314 125.219 119.914 -0.014 0.000 2.459 9 V HA 0.540 4.661 4.120 0.001 0.000 0.295 9 V C -0.217 175.861 176.094 -0.027 0.000 1.029 9 V CA -0.775 61.467 62.300 -0.097 0.000 0.874 9 V CB 1.577 33.344 31.823 -0.093 0.000 0.985 9 V HN 0.710 nan 8.190 nan 0.000 0.438 10 K N 3.588 123.854 120.400 -0.223 0.000 2.397 10 K HA 0.591 4.912 4.320 0.001 0.000 0.253 10 K C -1.219 175.122 176.600 -0.431 0.000 0.932 10 K CA -0.818 55.303 56.287 -0.276 0.000 0.795 10 K CB 1.833 34.181 32.500 -0.254 0.000 1.159 10 K HN 0.698 nan 8.250 nan 0.000 0.424 11 H N 1.074 120.078 119.070 -0.111 0.000 2.481 11 H HA 0.071 4.627 4.556 0.001 0.000 0.333 11 H C 0.780 176.047 175.328 -0.103 0.000 1.066 11 H CA -0.272 55.748 56.048 -0.047 0.000 1.209 11 H CB 2.080 31.862 29.762 0.034 0.000 1.445 11 H HN 0.795 nan 8.280 nan 0.000 0.488 12 S N 2.157 117.864 115.700 0.012 0.000 2.436 12 S HA -0.122 4.349 4.470 0.001 0.000 0.228 12 S C 0.769 175.371 174.600 0.004 0.000 1.014 12 S CA 0.423 58.602 58.200 -0.034 0.000 0.950 12 S CB 0.110 63.285 63.200 -0.042 0.000 0.784 12 S HN 0.768 nan 8.310 nan 0.000 0.504 13 Q N 0.958 120.793 119.800 0.059 0.000 2.481 13 Q HA -0.157 4.183 4.340 0.001 0.000 0.258 13 Q C 0.012 176.034 176.000 0.036 0.000 0.961 13 Q CA 1.025 56.865 55.803 0.062 0.000 1.121 13 Q CB -2.530 26.236 28.738 0.047 0.000 1.503 13 Q HN 0.934 nan 8.270 nan 0.000 0.544 14 T N -4.202 110.365 114.554 0.021 0.000 2.812 14 T HA 0.421 4.771 4.350 0.001 0.000 0.294 14 T C 0.126 174.818 174.700 -0.013 0.000 1.159 14 T CA -0.307 61.789 62.100 -0.006 0.000 1.008 14 T CB 1.488 70.342 68.868 -0.024 0.000 1.289 14 T HN 0.073 nan 8.240 nan 0.000 0.514 15 D N -0.536 119.841 120.400 -0.039 0.000 2.325 15 D HA 0.162 4.803 4.640 0.001 0.000 0.234 15 D C 0.332 176.599 176.300 -0.056 0.000 1.122 15 D CA -0.030 53.942 54.000 -0.047 0.000 0.850 15 D CB 0.015 40.772 40.800 -0.071 0.000 0.921 15 D HN 0.497 nan 8.370 nan 0.000 0.513 16 Q N 1.544 121.313 119.800 -0.052 0.000 2.333 16 Q HA 0.217 4.558 4.340 0.001 0.000 0.267 16 Q C -0.846 175.113 176.000 -0.068 0.000 1.012 16 Q CA -0.721 55.047 55.803 -0.058 0.000 0.824 16 Q CB 1.342 30.052 28.738 -0.048 0.000 1.290 16 Q HN 0.293 nan 8.270 nan 0.000 0.449 17 E N 4.909 125.060 120.200 -0.082 0.000 2.384 17 E HA 0.269 4.619 4.350 0.001 0.000 0.266 17 E C -2.032 174.521 176.600 -0.078 0.000 1.012 17 E CA -1.749 54.596 56.400 -0.090 0.000 0.901 17 E CB 0.104 29.747 29.700 -0.095 0.000 0.967 17 E HN 0.430 nan 8.360 nan 0.000 0.435 18 P HA -0.015 nan 4.420 nan 0.000 0.275 18 P C -0.802 176.451 177.300 -0.079 0.000 1.228 18 P CA -0.485 62.560 63.100 -0.093 0.000 0.786 18 P CB 0.780 32.403 31.700 -0.130 0.000 0.927 19 M N 2.940 122.503 119.600 -0.061 0.000 2.249 19 M HA 0.229 4.709 4.480 0.001 0.000 0.351 19 M C -0.603 175.673 176.300 -0.039 0.000 1.180 19 M CA -0.205 55.069 55.300 -0.043 0.000 1.127 19 M CB -0.064 32.520 32.600 -0.028 0.000 1.546 19 M HN 0.332 nan 8.290 nan 0.000 0.461 20 c N 5.839 124.418 118.600 -0.034 0.000 2.604 20 c HA 0.458 5.028 4.570 0.001 0.000 0.396 20 c C -1.861 172.231 174.090 0.003 0.000 1.282 20 c CA -0.550 55.766 56.329 -0.022 0.000 2.292 20 c CB -0.200 42.291 42.510 -0.030 0.000 2.633 20 c HN 0.662 nan 8.230 nan 0.000 0.620 21 P HA 0.160 nan 4.420 nan 0.000 0.269 21 P C -0.553 176.761 177.300 0.024 0.000 1.209 21 P CA -0.115 63.008 63.100 0.037 0.000 0.776 21 P CB 0.166 31.904 31.700 0.063 0.000 0.876 22 V N -0.174 119.752 119.914 0.021 0.000 2.694 22 V HA 0.340 4.460 4.120 0.001 0.000 0.306 22 V C 1.445 177.548 176.094 0.016 0.000 1.054 22 V CA 0.549 62.858 62.300 0.015 0.000 1.161 22 V CB -0.619 31.212 31.823 0.013 0.000 0.916 22 V HN 0.994 nan 8.190 nan 0.000 0.490 23 G N 3.067 111.874 108.800 0.012 0.000 2.217 23 G HA2 -0.229 3.731 3.960 0.001 0.000 0.246 23 G HA3 -0.229 3.731 3.960 0.001 0.000 0.246 23 G C 0.036 174.944 174.900 0.013 0.000 0.990 23 G CA 0.248 45.355 45.100 0.012 0.000 0.627 23 G HN 0.824 nan 8.290 nan 0.000 0.522 24 M N 1.950 121.558 119.600 0.014 0.000 2.047 24 M HA 0.273 4.753 4.480 0.001 0.000 0.342 24 M C -0.048 176.251 176.300 -0.001 0.000 1.058 24 M CA -0.332 54.975 55.300 0.011 0.000 0.991 24 M CB 0.768 33.380 32.600 0.019 0.000 1.474 24 M HN 0.216 nan 8.290 nan 0.000 0.419 25 N N 3.049 121.748 118.700 -0.000 0.000 2.454 25 N HA 0.014 4.754 4.740 0.001 0.000 0.260 25 N C -0.291 175.207 175.510 -0.020 0.000 1.218 25 N CA 0.145 53.194 53.050 -0.001 0.000 0.904 25 N CB 0.913 39.406 38.487 0.010 0.000 1.065 25 N HN 0.488 nan 8.380 nan 0.000 0.462 26 K N 3.647 124.036 120.400 -0.018 0.000 2.310 26 K HA 0.084 4.405 4.320 0.001 0.000 0.290 26 K C 0.837 177.431 176.600 -0.010 0.000 1.077 26 K CA -0.287 55.974 56.287 -0.043 0.000 0.922 26 K CB 0.415 32.896 32.500 -0.031 0.000 1.057 26 K HN 0.550 nan 8.250 nan 0.000 0.479 27 L N 3.731 124.923 121.223 -0.052 0.000 2.109 27 L HA 0.027 4.367 4.340 0.001 0.000 0.207 27 L C 0.421 177.477 176.870 0.309 0.000 1.086 27 L CA 0.758 55.654 54.840 0.093 0.000 0.760 27 L CB -0.354 41.730 42.059 0.042 0.000 0.910 27 L HN 0.793 nan 8.230 nan 0.000 0.437 28 W N -3.779 117.522 121.300 0.003 0.000 2.986 28 W HA 0.558 5.218 4.660 0.001 0.000 0.345 28 W C -1.386 175.130 176.519 -0.006 0.000 1.191 28 W CA -0.900 56.450 57.345 0.008 0.000 1.170 28 W CB 0.454 29.931 29.460 0.028 0.000 1.438 28 W HN -0.481 nan 8.180 nan 0.000 0.567 29 S N 0.207 116.074 115.700 0.278 0.000 2.599 29 S HA 0.944 5.414 4.470 0.001 0.000 0.294 29 S C -0.181 174.568 174.600 0.250 0.000 1.094 29 S CA -0.021 58.243 58.200 0.107 0.000 0.931 29 S CB 1.739 64.945 63.200 0.009 0.000 1.093 29 S HN 1.237 nan 8.310 nan 0.000 0.488 30 G N 0.412 109.272 108.800 0.100 0.000 2.588 30 G HA2 0.536 4.496 3.960 0.001 0.000 0.281 30 G HA3 0.536 4.496 3.960 0.001 0.000 0.281 30 G C -2.301 172.502 174.900 -0.163 0.000 1.223 30 G CA -0.472 44.691 45.100 0.106 0.000 0.871 30 G HN 0.508 nan 8.290 nan 0.000 0.492 31 Y N 0.596 121.116 120.300 0.366 0.000 2.377 31 Y HA 0.566 5.116 4.550 0.001 0.000 0.339 31 Y C 0.625 176.891 175.900 0.609 0.000 1.011 31 Y CA -0.663 57.685 58.100 0.413 0.000 1.093 31 Y CB 2.353 41.027 38.460 0.356 0.000 1.201 31 Y HN 0.257 nan 8.280 nan 0.000 0.455 32 S N 3.987 120.099 115.700 0.688 0.000 2.519 32 S HA 0.100 4.571 4.470 0.001 0.000 0.320 32 S C -0.413 174.541 174.600 0.590 0.000 1.179 32 S CA -0.310 58.256 58.200 0.609 0.000 1.173 32 S CB -0.585 62.885 63.200 0.451 0.000 1.224 32 S HN 0.424 nan 8.310 nan 0.000 0.542 33 L N 5.135 126.581 121.223 0.372 0.000 2.281 33 L HA 0.374 4.714 4.340 0.001 0.000 0.285 33 L C 0.509 177.281 176.870 -0.163 0.000 1.074 33 L CA 0.067 54.829 54.840 -0.131 0.000 0.817 33 L CB 0.774 42.674 42.059 -0.265 0.000 1.168 33 L HN 0.520 nan 8.230 nan 0.000 0.434 34 L N 6.110 127.207 121.223 -0.210 0.000 2.185 34 L HA 0.347 4.688 4.340 0.001 0.000 0.198 34 L C -0.523 176.321 176.870 -0.044 0.000 1.079 34 L CA 0.851 55.630 54.840 -0.103 0.000 0.780 34 L CB -0.078 41.940 42.059 -0.069 0.000 0.955 34 L HN 0.770 nan 8.230 nan 0.000 0.462 35 Y N -4.429 115.692 120.300 -0.299 0.000 2.677 35 Y HA 0.576 5.127 4.550 0.001 0.000 0.334 35 Y C -1.485 174.409 175.900 -0.010 0.000 1.196 35 Y CA -2.300 55.634 58.100 -0.277 0.000 1.059 35 Y CB -0.019 38.332 38.460 -0.182 0.000 1.315 35 Y HN -0.183 nan 8.280 nan 0.000 0.455 36 F N 1.277 121.276 119.950 0.082 0.000 2.470 36 F HA 0.633 5.160 4.527 0.001 0.000 0.329 36 F C -0.122 175.775 175.800 0.161 0.000 1.072 36 F CA -1.495 56.536 58.000 0.052 0.000 0.989 36 F CB 2.046 40.900 39.000 -0.243 0.000 1.193 36 F HN 0.684 nan 8.300 nan 0.000 0.481 37 E N 0.618 121.063 120.200 0.408 0.000 2.279 37 E HA 0.568 4.918 4.350 0.001 0.000 0.252 37 E C -0.855 175.896 176.600 0.252 0.000 0.894 37 E CA -0.388 56.212 56.400 0.333 0.000 0.785 37 E CB 1.178 31.132 29.700 0.422 0.000 1.237 37 E HN 0.804 nan 8.360 nan 0.000 0.418 38 G N 3.012 111.864 108.800 0.087 0.000 2.470 38 G HA2 0.251 4.211 3.960 0.001 0.000 0.320 38 G HA3 0.251 4.211 3.960 0.001 0.000 0.320 38 G C -0.267 174.626 174.900 -0.012 0.000 1.245 38 G CA -0.375 44.752 45.100 0.045 0.000 0.935 38 G HN 0.496 nan 8.290 nan 0.000 0.476 39 Q N 1.081 120.855 119.800 -0.044 0.000 2.475 39 Q HA -0.197 4.143 4.340 0.001 0.000 0.280 39 Q C 0.354 176.347 176.000 -0.012 0.000 1.234 39 Q CA 1.363 57.125 55.803 -0.068 0.000 0.873 39 Q CB -1.489 27.177 28.738 -0.120 0.000 1.256 39 Q HN 1.110 nan 8.270 nan 0.000 0.475 40 E N -1.921 118.300 120.200 0.035 0.000 2.586 40 E HA -0.260 4.091 4.350 0.001 0.000 0.259 40 E C -0.043 176.589 176.600 0.054 0.000 1.107 40 E CA 1.262 57.699 56.400 0.061 0.000 0.754 40 E CB -0.654 29.068 29.700 0.037 0.000 1.335 40 E HN 0.314 nan 8.360 nan 0.000 0.411 41 K N 0.633 121.065 120.400 0.055 0.000 2.463 41 K HA 0.585 4.906 4.320 0.001 0.000 0.255 41 K C -0.771 175.879 176.600 0.084 0.000 0.942 41 K CA -0.135 56.173 56.287 0.036 0.000 0.814 41 K CB 1.547 34.047 32.500 0.000 0.000 1.122 41 K HN 0.156 nan 8.250 nan 0.000 0.425 42 A N 3.522 126.384 122.820 0.069 0.000 2.401 42 A HA 0.358 4.678 4.320 0.001 0.000 0.259 42 A C -1.034 176.599 177.584 0.081 0.000 1.103 42 A CA -0.080 52.025 52.037 0.112 0.000 0.789 42 A CB -0.002 18.899 19.000 -0.165 0.000 1.035 42 A HN 0.826 nan 8.150 nan 0.000 0.491 43 H N 2.670 121.768 119.070 0.047 0.000 2.860 43 H HA 0.347 4.904 4.556 0.001 0.000 0.312 43 H C -0.564 174.728 175.328 -0.059 0.000 0.995 43 H CA -0.643 55.380 56.048 -0.042 0.000 1.311 43 H CB 0.332 30.068 29.762 -0.044 0.000 1.478 43 H HN 0.728 nan 8.280 nan 0.000 0.508 44 N N 3.497 121.857 118.700 -0.567 0.000 2.493 44 N HA 0.161 4.902 4.740 0.001 0.000 0.275 44 N C -0.645 174.522 175.510 -0.571 0.000 1.186 44 N CA -0.576 52.196 53.050 -0.464 0.000 0.978 44 N CB 1.265 39.556 38.487 -0.327 0.000 1.184 44 N HN 0.574 nan 8.380 nan 0.000 0.487 45 Q N 0.974 120.562 119.800 -0.354 0.000 2.333 45 Q HA 0.164 4.505 4.340 0.001 0.000 0.267 45 Q C -0.914 175.015 176.000 -0.118 0.000 1.012 45 Q CA -0.548 55.111 55.803 -0.240 0.000 0.824 45 Q CB 1.755 30.369 28.738 -0.207 0.000 1.290 45 Q HN 0.506 nan 8.270 nan 0.000 0.449 46 D N 2.797 123.161 120.400 -0.060 0.000 2.401 46 D HA -0.004 4.637 4.640 0.001 0.000 0.254 46 D C 0.924 177.265 176.300 0.069 0.000 1.192 46 D CA 0.129 54.127 54.000 -0.004 0.000 0.885 46 D CB 0.871 41.681 40.800 0.017 0.000 1.147 46 D HN 0.542 nan 8.370 nan 0.000 0.478 47 L N 3.345 124.622 121.223 0.090 0.000 2.353 47 L HA -0.071 4.269 4.340 0.001 0.000 0.220 47 L C 2.247 179.317 176.870 0.334 0.000 1.133 47 L CA 1.095 56.041 54.840 0.178 0.000 0.798 47 L CB -0.088 42.029 42.059 0.095 0.000 0.922 47 L HN 0.513 nan 8.230 nan 0.000 0.445 48 G N -0.688 108.254 108.800 0.237 0.000 2.985 48 G HA2 0.201 4.161 3.960 0.001 0.000 0.209 48 G HA3 0.201 4.161 3.960 0.001 0.000 0.209 48 G C 0.618 175.616 174.900 0.162 0.000 1.165 48 G CA -0.201 45.041 45.100 0.238 0.000 0.776 48 G HN 0.098 nan 8.290 nan 0.000 0.541 49 L N -0.359 120.944 121.223 0.134 0.000 2.334 49 L HA 0.503 4.843 4.340 0.001 0.000 0.272 49 L C 1.694 178.609 176.870 0.075 0.000 1.020 49 L CA -0.921 53.965 54.840 0.077 0.000 0.812 49 L CB 1.895 43.998 42.059 0.073 0.000 1.264 49 L HN 0.031 nan 8.230 nan 0.000 0.439 50 A N 1.728 124.567 122.820 0.032 0.000 2.076 50 A HA -0.096 4.224 4.320 0.001 0.000 0.220 50 A C 1.958 179.687 177.584 0.242 0.000 1.160 50 A CA 1.724 53.796 52.037 0.059 0.000 0.653 50 A CB -0.848 18.165 19.000 0.022 0.000 0.801 50 A HN 1.008 nan 8.150 nan 0.000 0.455 51 G N -0.105 108.809 108.800 0.190 0.000 2.509 51 G HA2 -0.099 3.861 3.960 0.001 0.000 0.218 51 G HA3 -0.099 3.861 3.960 0.001 0.000 0.218 51 G C 1.618 176.610 174.900 0.155 0.000 1.124 51 G CA 1.297 46.504 45.100 0.178 0.000 0.776 51 G HN 0.870 nan 8.290 nan 0.000 0.547 52 S N -1.790 114.012 115.700 0.169 0.000 2.603 52 S HA 0.120 4.591 4.470 0.001 0.000 0.220 52 S C 0.703 175.515 174.600 0.353 0.000 0.967 52 S CA -0.134 58.181 58.200 0.193 0.000 0.920 52 S CB -0.323 63.010 63.200 0.221 0.000 0.773 52 S HN 0.176 nan 8.310 nan 0.000 0.529 53 c N 2.235 121.053 118.600 0.363 0.000 2.301 53 c HA 0.685 5.255 4.570 0.001 0.000 0.313 53 c C -0.469 173.978 174.090 0.594 0.000 1.121 53 c CA -1.115 55.474 56.329 0.433 0.000 1.507 53 c CB -0.830 41.809 42.510 0.215 0.000 1.975 53 c HN 0.636 nan 8.230 nan 0.000 0.425 54 L N 5.628 127.189 121.223 0.564 0.000 2.264 54 L HA 0.536 4.876 4.340 0.001 0.000 0.289 54 L C 1.308 178.501 176.870 0.539 0.000 1.044 54 L CA 0.463 55.613 54.840 0.517 0.000 0.807 54 L CB 1.369 43.768 42.059 0.566 0.000 1.192 54 L HN 0.783 nan 8.230 nan 0.000 0.425 55 A N 5.762 128.782 122.820 0.333 0.000 1.908 55 A HA -0.072 4.248 4.320 0.001 0.000 0.218 55 A C 1.020 178.846 177.584 0.403 0.000 1.181 55 A CA 1.302 53.512 52.037 0.288 0.000 0.627 55 A CB -0.245 18.764 19.000 0.016 0.000 0.818 55 A HN 0.694 nan 8.150 nan 0.000 0.445 56 R N -1.610 119.090 120.500 0.334 0.000 2.437 56 R HA 0.507 4.848 4.340 0.001 0.000 0.310 56 R C -1.144 175.274 176.300 0.197 0.000 0.955 56 R CA -0.581 55.677 56.100 0.263 0.000 0.851 56 R CB 1.415 31.800 30.300 0.141 0.000 1.161 56 R HN 0.363 nan 8.270 nan 0.000 0.446 57 F N 1.539 121.312 119.950 -0.294 0.000 2.380 57 F HA 0.442 4.970 4.527 0.001 0.000 0.325 57 F C 0.094 175.728 175.800 -0.276 0.000 1.136 57 F CA 0.439 58.106 58.000 -0.556 0.000 1.171 57 F CB 1.380 39.548 39.000 -1.387 0.000 1.230 57 F HN 0.436 nan 8.300 nan 0.000 0.554 58 S N 1.361 116.310 115.700 -1.252 0.000 2.580 58 S HA 0.183 4.653 4.470 0.001 0.000 0.281 58 S C 0.292 174.347 174.600 -0.908 0.000 1.129 58 S CA -0.131 57.639 58.200 -0.715 0.000 0.862 58 S CB 0.721 63.795 63.200 -0.210 0.000 1.090 58 S HN 0.949 nan 8.310 nan 0.000 0.451 59 T N 0.883 115.160 114.554 -0.460 0.000 2.962 59 T HA 0.078 4.428 4.350 0.001 0.000 0.270 59 T C 0.694 175.269 174.700 -0.209 0.000 1.088 59 T CA 1.035 62.996 62.100 -0.231 0.000 1.127 59 T CB -0.261 68.562 68.868 -0.075 0.000 0.883 59 T HN 0.440 nan 8.240 nan 0.000 0.493 60 M N 2.835 122.275 119.600 -0.265 0.000 1.960 60 M HA 0.404 4.884 4.480 0.001 0.000 0.271 60 M C -2.630 173.503 176.300 -0.278 0.000 0.862 60 M CA -3.189 51.855 55.300 -0.426 0.000 0.854 60 M CB 1.941 34.216 32.600 -0.541 0.000 1.575 60 M HN -0.214 nan 8.290 nan 0.000 0.375 61 P HA 0.156 nan 4.420 nan 0.000 0.249 61 P C -0.640 176.633 177.300 -0.044 0.000 1.229 61 P CA 0.392 63.451 63.100 -0.069 0.000 0.788 61 P CB -0.363 31.419 31.700 0.137 0.000 1.072 62 F N 0.095 119.948 119.950 -0.163 0.000 2.650 62 F HA 0.737 5.265 4.527 0.001 0.000 0.320 62 F C -1.013 174.869 175.800 0.136 0.000 1.091 62 F CA -1.950 55.997 58.000 -0.088 0.000 0.962 62 F CB 0.487 39.293 39.000 -0.323 0.000 1.363 62 F HN -0.284 nan 8.300 nan 0.000 0.482 63 L N 0.306 121.788 121.223 0.432 0.000 2.322 63 L HA 0.885 5.225 4.340 0.001 0.000 0.252 63 L C -1.380 175.759 176.870 0.448 0.000 1.055 63 L CA -1.474 53.606 54.840 0.400 0.000 0.849 63 L CB 1.613 43.851 42.059 0.298 0.000 1.446 63 L HN 0.924 nan 8.230 nan 0.000 0.416 64 Y N -1.834 118.604 120.300 0.231 0.000 2.588 64 Y HA 0.900 5.450 4.550 0.001 0.000 0.343 64 Y C -1.203 174.772 175.900 0.126 0.000 1.065 64 Y CA -1.380 56.824 58.100 0.174 0.000 1.038 64 Y CB 1.467 40.036 38.460 0.182 0.000 1.297 64 Y HN 0.915 nan 8.280 nan 0.000 0.467 65 c N 2.620 121.299 118.600 0.131 0.000 3.080 65 c HA 0.693 5.264 4.570 0.001 0.000 0.307 65 c C -0.789 173.386 174.090 0.142 0.000 1.311 65 c CA -0.803 55.520 56.329 -0.010 0.000 1.533 65 c CB 1.807 44.309 42.510 -0.015 0.000 1.970 65 c HN 1.024 nan 8.230 nan 0.000 0.467 66 N N -0.021 118.721 118.700 0.071 0.000 2.577 66 N HA 0.472 5.213 4.740 0.001 0.000 0.285 66 N C -2.696 172.839 175.510 0.042 0.000 1.309 66 N CA -1.397 51.714 53.050 0.102 0.000 0.798 66 N CB 0.524 39.099 38.487 0.145 0.000 1.463 66 N HN 0.222 nan 8.380 nan 0.000 0.518 67 P HA 0.102 nan 4.420 nan 0.000 0.231 67 P C 0.901 178.206 177.300 0.008 0.000 1.158 67 P CA 0.988 64.101 63.100 0.021 0.000 0.763 67 P CB -0.186 31.528 31.700 0.024 0.000 0.805 68 G N -0.857 107.947 108.800 0.006 0.000 3.088 68 G HA2 -0.042 3.918 3.960 0.001 0.000 0.212 68 G HA3 -0.042 3.918 3.960 0.001 0.000 0.212 68 G C -0.185 174.696 174.900 -0.030 0.000 1.173 68 G CA -0.158 44.938 45.100 -0.007 0.000 0.779 68 G HN 0.098 nan 8.290 nan 0.000 0.540 69 D N -0.875 119.503 120.400 -0.037 0.000 2.716 69 D HA -0.143 4.497 4.640 0.001 0.000 0.239 69 D C -0.257 175.982 176.300 -0.102 0.000 1.125 69 D CA 0.648 54.613 54.000 -0.058 0.000 0.681 69 D CB -1.478 39.296 40.800 -0.044 0.000 1.070 69 D HN 0.219 nan 8.370 nan 0.000 0.432 70 V N 0.535 120.362 119.914 -0.145 0.000 2.638 70 V HA 0.458 4.578 4.120 0.001 0.000 0.306 70 V C 0.325 176.204 176.094 -0.358 0.000 1.052 70 V CA -0.587 61.549 62.300 -0.274 0.000 0.885 70 V CB 2.540 34.178 31.823 -0.308 0.000 0.999 70 V HN 0.375 nan 8.190 nan 0.000 0.424 71 c N 4.427 122.772 118.600 -0.425 0.000 2.563 71 c HA 0.735 5.306 4.570 0.001 0.000 0.314 71 c C -0.987 172.794 174.090 -0.514 0.000 1.199 71 c CA -1.039 55.051 56.329 -0.399 0.000 1.564 71 c CB 1.240 43.635 42.510 -0.191 0.000 2.173 71 c HN 0.759 nan 8.230 nan 0.000 0.485 72 Y N 1.284 121.355 120.300 -0.381 0.000 2.350 72 Y HA 0.481 5.032 4.550 0.001 0.000 0.338 72 Y C -0.329 175.518 175.900 -0.089 0.000 0.961 72 Y CA -0.582 57.364 58.100 -0.257 0.000 1.100 72 Y CB 0.945 39.191 38.460 -0.357 0.000 1.179 72 Y HN 0.693 nan 8.280 nan 0.000 0.454 73 Y N 2.529 122.860 120.300 0.052 0.000 2.328 73 Y HA 0.562 5.112 4.550 0.001 0.000 0.337 73 Y C 0.510 176.404 175.900 -0.010 0.000 0.966 73 Y CA -1.074 57.026 58.100 -0.000 0.000 1.136 73 Y CB 1.217 39.658 38.460 -0.032 0.000 1.170 73 Y HN 0.804 nan 8.280 nan 0.000 0.470 74 A N 3.786 126.119 122.820 -0.812 0.000 2.748 74 A HA -0.236 4.085 4.320 0.001 0.000 0.297 74 A C 0.606 178.002 177.584 -0.314 0.000 1.508 74 A CA 1.477 53.099 52.037 -0.691 0.000 0.799 74 A CB -2.134 16.273 19.000 -0.987 0.000 1.011 74 A HN 0.687 nan 8.150 nan 0.000 0.500 75 S N -1.794 113.804 115.700 -0.170 0.000 2.651 75 S HA 0.408 4.878 4.470 0.001 0.000 0.246 75 S C 0.692 175.182 174.600 -0.184 0.000 1.039 75 S CA 0.351 58.463 58.200 -0.146 0.000 1.013 75 S CB 0.341 63.489 63.200 -0.086 0.000 0.861 75 S HN 0.776 nan 8.310 nan 0.000 0.485 76 R N 0.709 121.142 120.500 -0.112 0.000 2.841 76 R HA 0.401 4.741 4.340 0.001 0.000 0.094 76 R C -0.910 175.347 176.300 -0.071 0.000 0.721 76 R CA -0.296 55.756 56.100 -0.080 0.000 0.544 76 R CB 0.262 30.568 30.300 0.010 0.000 0.458 76 R HN 0.065 nan 8.270 nan 0.000 0.334 77 N N 0.757 119.430 118.700 -0.044 0.000 2.475 77 N HA 0.182 4.922 4.740 0.001 0.000 0.272 77 N C -1.733 173.767 175.510 -0.017 0.000 1.482 77 N CA -0.027 52.998 53.050 -0.041 0.000 0.863 77 N CB 0.557 39.024 38.487 -0.033 0.000 1.400 77 N HN 0.282 nan 8.380 nan 0.000 0.489 78 D N 0.493 120.886 120.400 -0.011 0.000 2.383 78 D HA 0.320 4.960 4.640 0.001 0.000 0.248 78 D C 0.238 176.548 176.300 0.017 0.000 1.170 78 D CA 0.418 54.456 54.000 0.064 0.000 0.977 78 D CB 1.397 42.313 40.800 0.193 0.000 1.120 78 D HN 0.057 nan 8.370 nan 0.000 0.481 79 K N -0.650 119.826 120.400 0.126 0.000 2.466 79 K HA 0.597 4.917 4.320 0.001 0.000 0.260 79 K C -1.011 175.659 176.600 0.116 0.000 1.011 79 K CA -0.888 55.414 56.287 0.026 0.000 0.871 79 K CB 2.047 34.526 32.500 -0.035 0.000 1.404 79 K HN 0.458 nan 8.250 nan 0.000 0.450 80 S N 0.069 115.741 115.700 -0.047 0.000 2.549 80 S HA 0.602 5.073 4.470 0.001 0.000 0.280 80 S C -1.511 172.917 174.600 -0.287 0.000 1.109 80 S CA -0.835 57.384 58.200 0.033 0.000 0.905 80 S CB 0.682 64.003 63.200 0.202 0.000 1.081 80 S HN 0.498 nan 8.310 nan 0.000 0.477 81 Y N 0.168 120.212 120.300 -0.427 0.000 2.409 81 Y HA 0.684 5.234 4.550 0.001 0.000 0.343 81 Y C -1.041 174.595 175.900 -0.439 0.000 0.973 81 Y CA -0.548 57.355 58.100 -0.328 0.000 1.064 81 Y CB 1.650 39.687 38.460 -0.705 0.000 1.207 81 Y HN 0.794 nan 8.280 nan 0.000 0.452 82 W N 3.328 124.786 121.300 0.264 0.000 2.936 82 W HA 0.569 5.229 4.660 0.001 0.000 0.338 82 W C -1.243 175.433 176.519 0.261 0.000 1.121 82 W CA -0.949 56.553 57.345 0.262 0.000 1.209 82 W CB 1.038 30.692 29.460 0.323 0.000 1.420 82 W HN 0.233 nan 8.180 nan 0.000 0.516 83 L N 2.405 123.873 121.223 0.408 0.000 2.490 83 L HA 0.287 4.627 4.340 0.001 0.000 0.274 83 L C 0.596 177.661 176.870 0.324 0.000 1.201 83 L CA 0.833 55.845 54.840 0.287 0.000 0.869 83 L CB 0.591 42.723 42.059 0.121 0.000 1.123 83 L HN 0.407 nan 8.230 nan 0.000 0.484 84 S N 2.001 117.875 115.700 0.289 0.000 2.646 84 S HA 0.614 5.085 4.470 0.001 0.000 0.276 84 S C 0.091 174.815 174.600 0.207 0.000 1.222 84 S CA -0.168 58.208 58.200 0.294 0.000 1.014 84 S CB 0.628 64.057 63.200 0.381 0.000 0.991 84 S HN 0.881 nan 8.310 nan 0.000 0.533 85 T N -0.211 114.461 114.554 0.197 0.000 2.824 85 T HA 0.325 4.675 4.350 0.001 0.000 0.277 85 T C 1.142 175.890 174.700 0.081 0.000 0.975 85 T CA -0.006 62.154 62.100 0.101 0.000 0.966 85 T CB 0.391 69.281 68.868 0.037 0.000 1.054 85 T HN 0.705 nan 8.240 nan 0.000 0.533 86 T N -1.981 112.590 114.554 0.027 0.000 3.272 86 T HA 0.471 4.822 4.350 0.001 0.000 0.250 86 T C 0.822 175.514 174.700 -0.014 0.000 1.082 86 T CA -0.295 61.806 62.100 0.002 0.000 0.968 86 T CB -0.821 68.043 68.868 -0.005 0.000 1.015 86 T HN 0.939 nan 8.240 nan 0.000 0.563 87 A N 2.580 125.396 122.820 -0.007 0.000 2.445 87 A HA 0.509 4.829 4.320 0.001 0.000 0.242 87 A C -2.097 175.488 177.584 0.001 0.000 1.075 87 A CA -1.287 50.732 52.037 -0.029 0.000 0.777 87 A CB -0.316 18.611 19.000 -0.122 0.000 1.013 87 A HN 0.290 nan 8.150 nan 0.000 0.493 88 P HA 0.138 nan 4.420 nan 0.000 0.266 88 P C -0.599 176.695 177.300 -0.010 0.000 1.195 88 P CA 0.131 63.215 63.100 -0.026 0.000 0.768 88 P CB 0.286 31.979 31.700 -0.012 0.000 0.838 89 L N 5.105 126.228 121.223 -0.166 0.000 2.455 89 L HA 0.190 4.530 4.340 0.001 0.000 0.272 89 L C -1.152 175.641 176.870 -0.128 0.000 1.174 89 L CA -1.558 53.084 54.840 -0.329 0.000 0.869 89 L CB -0.298 41.468 42.059 -0.488 0.000 1.130 89 L HN 0.345 nan 8.230 nan 0.000 0.474 94 M N 0.805 120.294 119.600 -0.185 0.000 2.631 94 M HA 0.589 5.069 4.480 0.001 0.000 0.288 94 M C -2.589 173.233 176.300 -0.797 0.000 1.260 94 M CA -1.799 53.225 55.300 -0.460 0.000 0.842 94 M CB 1.584 34.045 32.600 -0.232 0.000 1.743 94 M HN -0.248 nan 8.290 nan 0.000 0.461 95 P HA 0.087 nan 4.420 nan 0.000 0.267 95 P C -1.116 176.006 177.300 -0.297 0.000 1.200 95 P CA -0.366 62.365 63.100 -0.615 0.000 0.772 95 P CB 0.292 31.791 31.700 -0.335 0.000 0.855 96 V N -0.328 119.462 119.914 -0.208 0.000 2.630 96 V HA 0.884 5.004 4.120 0.001 0.000 0.305 96 V C -0.199 175.856 176.094 -0.065 0.000 1.046 96 V CA -1.161 61.072 62.300 -0.111 0.000 0.934 96 V CB 1.311 33.087 31.823 -0.078 0.000 1.003 96 V HN 0.602 nan 8.190 nan 0.000 0.451 97 A N 1.909 124.708 122.820 -0.036 0.000 2.380 97 A HA 0.784 5.105 4.320 0.001 0.000 0.315 97 A C 0.281 177.857 177.584 -0.014 0.000 1.101 97 A CA -0.159 51.863 52.037 -0.024 0.000 0.771 97 A CB 0.810 19.793 19.000 -0.028 0.000 1.287 97 A HN 1.159 nan 8.150 nan 0.000 0.436 98 E N 0.291 120.486 120.200 -0.009 0.000 3.484 98 E HA -0.358 3.993 4.350 0.001 0.000 0.416 98 E C 0.350 176.930 176.600 -0.034 0.000 1.593 98 E CA 1.943 58.336 56.400 -0.011 0.000 1.570 98 E CB -0.837 28.858 29.700 -0.009 0.000 1.551 98 E HN 0.800 nan 8.360 nan 0.000 0.437 99 D N 0.710 121.091 120.400 -0.031 0.000 2.228 99 D HA -0.121 4.520 4.640 0.001 0.000 0.203 99 D C 1.643 177.924 176.300 -0.033 0.000 0.988 99 D CA 1.519 55.494 54.000 -0.042 0.000 0.864 99 D CB -0.183 40.600 40.800 -0.029 0.000 0.928 99 D HN 0.210 nan 8.370 nan 0.000 0.469 100 E N -0.534 119.663 120.200 -0.004 0.000 2.478 100 E HA 0.004 4.355 4.350 0.001 0.000 0.198 100 E C 1.715 178.384 176.600 0.116 0.000 1.046 100 E CA 0.128 56.556 56.400 0.046 0.000 0.870 100 E CB -0.024 29.708 29.700 0.053 0.000 0.818 100 E HN 0.430 nan 8.360 nan 0.000 0.527 101 I N 0.092 120.677 120.570 0.026 0.000 2.333 101 I HA -0.215 3.955 4.170 0.001 0.000 0.246 101 I C 1.860 177.946 176.117 -0.052 0.000 1.106 101 I CA 0.585 61.897 61.300 0.020 0.000 1.411 101 I CB -0.130 37.777 38.000 -0.155 0.000 1.082 101 I HN 0.022 nan 8.210 nan 0.000 0.420 102 K N 1.178 121.475 120.400 -0.170 0.000 2.071 102 K HA -0.222 4.098 4.320 0.001 0.000 0.217 102 K C -0.601 175.907 176.600 -0.153 0.000 1.054 102 K CA 2.104 58.277 56.287 -0.190 0.000 0.937 102 K CB -1.676 30.747 32.500 -0.129 0.000 0.719 102 K HN 0.342 nan 8.250 nan 0.000 0.454 103 P HA -0.161 nan 4.420 nan 0.000 0.228 103 P C 0.515 177.549 177.300 -0.444 0.000 1.151 103 P CA 1.433 64.325 63.100 -0.347 0.000 0.770 103 P CB -0.004 31.420 31.700 -0.460 0.000 0.786 104 Y N -0.571 119.718 120.300 -0.018 0.000 2.478 104 Y HA 0.162 4.713 4.550 0.001 0.000 0.261 104 Y C 1.445 177.375 175.900 0.052 0.000 1.127 104 Y CA -0.312 57.820 58.100 0.054 0.000 1.288 104 Y CB 0.074 38.592 38.460 0.097 0.000 1.084 104 Y HN -0.175 nan 8.280 nan 0.000 0.530 105 I N 0.356 120.971 120.570 0.075 0.000 2.312 105 I HA 0.111 4.282 4.170 0.001 0.000 0.291 105 I C 0.724 176.933 176.117 0.152 0.000 1.031 105 I CA -0.658 60.702 61.300 0.098 0.000 1.293 105 I CB 0.795 38.728 38.000 -0.112 0.000 1.403 105 I HN -0.069 nan 8.210 nan 0.000 0.484 106 S N 7.287 123.117 115.700 0.218 0.000 2.568 106 S HA 0.230 4.700 4.470 0.001 0.000 0.282 106 S C 0.318 175.030 174.600 0.187 0.000 1.338 106 S CA -0.249 58.061 58.200 0.184 0.000 1.045 106 S CB 0.471 63.800 63.200 0.215 0.000 0.873 106 S HN 0.444 nan 8.310 nan 0.000 0.516 107 R N 1.354 121.903 120.500 0.082 0.000 2.782 107 R HA 0.711 5.051 4.340 0.001 0.000 0.258 107 R C -0.245 176.074 176.300 0.030 0.000 1.055 107 R CA -0.612 55.478 56.100 -0.018 0.000 1.065 107 R CB 0.469 30.693 30.300 -0.126 0.000 1.172 107 R HN 0.899 nan 8.270 nan 0.000 0.510 108 c N -2.301 116.276 118.600 -0.039 0.000 3.288 108 c HA 0.841 5.411 4.570 0.001 0.000 0.318 108 c C -0.529 173.459 174.090 -0.170 0.000 1.356 108 c CA -0.879 55.364 56.329 -0.143 0.000 1.359 108 c CB 1.850 44.238 42.510 -0.203 0.000 1.688 108 c HN 0.666 nan 8.230 nan 0.000 0.467 109 S N -0.019 115.531 115.700 -0.250 0.000 2.541 109 S HA 0.742 5.213 4.470 0.001 0.000 0.280 109 S C -1.048 173.332 174.600 -0.366 0.000 1.112 109 S CA -0.506 57.537 58.200 -0.262 0.000 0.925 109 S CB 1.803 64.896 63.200 -0.179 0.000 1.067 109 S HN 0.835 nan 8.310 nan 0.000 0.479 110 V N 2.167 121.757 119.914 -0.541 0.000 2.347 110 V HA 0.401 4.522 4.120 0.001 0.000 0.280 110 V C -0.455 175.384 176.094 -0.424 0.000 1.021 110 V CA -0.551 61.370 62.300 -0.632 0.000 0.847 110 V CB 0.622 31.671 31.823 -1.291 0.000 0.990 110 V HN 1.059 nan 8.190 nan 0.000 0.444 111 c N 3.791 122.227 118.600 -0.273 0.000 2.351 111 c HA 0.496 5.066 4.570 0.001 0.000 0.326 111 c C 0.423 174.432 174.090 -0.134 0.000 1.272 111 c CA -1.041 55.194 56.329 -0.157 0.000 1.650 111 c CB 0.828 43.292 42.510 -0.076 0.000 2.257 111 c HN 0.951 nan 8.230 nan 0.000 0.505 112 E N 1.932 122.081 120.200 -0.085 0.000 2.166 112 E HA 0.476 4.827 4.350 0.001 0.000 0.279 112 E C -0.021 176.582 176.600 0.005 0.000 1.095 112 E CA -0.004 56.367 56.400 -0.049 0.000 0.888 112 E CB 0.440 30.129 29.700 -0.018 0.000 1.041 112 E HN 0.849 nan 8.360 nan 0.000 0.414 113 A N 5.529 128.380 122.820 0.051 0.000 2.311 113 A HA 0.507 4.827 4.320 0.001 0.000 0.334 113 A C -1.870 175.789 177.584 0.125 0.000 1.139 113 A CA -1.358 50.758 52.037 0.131 0.000 0.830 113 A CB 0.944 20.125 19.000 0.300 0.000 1.234 113 A HN 0.729 nan 8.150 nan 0.000 0.483 114 P HA 0.197 nan 4.420 nan 0.000 0.230 114 P C 0.286 177.585 177.300 -0.002 0.000 1.168 114 P CA 1.354 64.471 63.100 0.028 0.000 0.793 114 P CB 0.446 32.144 31.700 -0.003 0.000 0.851 115 A N -0.588 122.218 122.820 -0.023 0.000 2.583 115 A HA 0.598 4.919 4.320 0.001 0.000 0.289 115 A C -0.926 176.456 177.584 -0.337 0.000 1.151 115 A CA -0.733 51.209 52.037 -0.158 0.000 0.695 115 A CB 0.476 19.320 19.000 -0.261 0.000 1.290 115 A HN 0.004 nan 8.150 nan 0.000 0.419 116 I N 0.592 120.840 120.570 -0.536 0.000 2.696 116 I HA 0.543 4.713 4.170 0.001 0.000 0.284 116 I C 0.443 176.143 176.117 -0.696 0.000 1.129 116 I CA 0.421 61.096 61.300 -1.041 0.000 1.410 116 I CB 1.180 38.894 38.000 -0.477 0.000 1.399 116 I HN 0.928 nan 8.210 nan 0.000 0.579 117 A N 8.104 130.430 122.820 -0.822 0.000 2.337 117 A HA 0.817 5.137 4.320 0.001 0.000 0.329 117 A C -0.544 177.028 177.584 -0.021 0.000 1.146 117 A CA -0.617 51.334 52.037 -0.143 0.000 0.800 117 A CB 0.662 19.692 19.000 0.051 0.000 1.220 117 A HN 0.849 nan 8.150 nan 0.000 0.472 118 I N -1.718 118.854 120.570 0.003 0.000 3.174 118 I HA 0.936 5.106 4.170 0.001 0.000 0.313 118 I C -0.240 175.783 176.117 -0.157 0.000 1.155 118 I CA -1.275 59.982 61.300 -0.072 0.000 0.977 118 I CB 2.260 40.154 38.000 -0.177 0.000 1.248 118 I HN 0.692 nan 8.210 nan 0.000 0.453 119 A N 2.527 125.266 122.820 -0.134 0.000 2.355 119 A HA 0.856 5.177 4.320 0.001 0.000 0.324 119 A C -0.573 176.874 177.584 -0.227 0.000 1.117 119 A CA -0.551 51.363 52.037 -0.205 0.000 0.785 119 A CB 1.621 20.568 19.000 -0.087 0.000 1.254 119 A HN 1.200 nan 8.150 nan 0.000 0.453 120 V N -0.164 119.535 119.914 -0.357 0.000 2.823 120 V HA 0.729 4.850 4.120 0.001 0.000 0.312 120 V C -0.795 175.037 176.094 -0.438 0.000 1.072 120 V CA -0.701 61.441 62.300 -0.263 0.000 0.937 120 V CB 1.726 33.425 31.823 -0.206 0.000 1.013 120 V HN 0.897 nan 8.190 nan 0.000 0.430 121 H N 2.536 121.591 119.070 -0.024 0.000 2.600 121 H HA 0.440 4.996 4.556 0.001 0.000 0.357 121 H C 0.524 175.859 175.328 0.011 0.000 1.106 121 H CA 0.112 56.167 56.048 0.013 0.000 1.193 121 H CB 2.488 32.273 29.762 0.038 0.000 1.594 121 H HN 0.891 nan 8.280 nan 0.000 0.526 122 S N 1.555 117.320 115.700 0.109 0.000 2.470 122 S HA -0.085 4.385 4.470 0.001 0.000 0.222 122 S C 0.669 175.319 174.600 0.082 0.000 1.024 122 S CA 0.073 58.316 58.200 0.073 0.000 0.931 122 S CB 0.148 63.374 63.200 0.043 0.000 0.791 122 S HN 0.739 nan 8.310 nan 0.000 0.513 123 Q N 0.586 120.453 119.800 0.112 0.000 2.475 123 Q HA -0.210 4.131 4.340 0.001 0.000 0.280 123 Q C -0.846 175.193 176.000 0.065 0.000 1.234 123 Q CA 1.113 56.971 55.803 0.091 0.000 0.873 123 Q CB -1.752 27.024 28.738 0.064 0.000 1.256 123 Q HN 0.821 nan 8.270 nan 0.000 0.475 124 D N -2.592 117.844 120.400 0.059 0.000 2.615 124 D HA 0.341 4.981 4.640 0.001 0.000 0.267 124 D C 0.766 177.077 176.300 0.019 0.000 1.236 124 D CA 0.020 54.040 54.000 0.033 0.000 0.839 124 D CB 1.453 42.271 40.800 0.029 0.000 1.380 124 D HN -0.080 nan 8.370 nan 0.000 0.433 125 V N -0.422 119.488 119.914 -0.006 0.000 2.809 125 V HA 0.092 4.213 4.120 0.001 0.000 0.256 125 V C 0.899 176.979 176.094 -0.022 0.000 1.080 125 V CA 1.174 63.460 62.300 -0.024 0.000 1.102 125 V CB -1.101 30.693 31.823 -0.048 0.000 0.705 125 V HN 0.472 nan 8.190 nan 0.000 0.475 126 S N 1.134 116.828 115.700 -0.010 0.000 2.585 126 S HA 0.485 4.955 4.470 0.001 0.000 0.273 126 S C -0.053 174.532 174.600 -0.025 0.000 1.339 126 S CA -0.668 57.526 58.200 -0.011 0.000 1.028 126 S CB 0.729 63.939 63.200 0.018 0.000 0.906 126 S HN 0.247 nan 8.310 nan 0.000 0.528 127 I N 3.706 124.241 120.570 -0.059 0.000 2.471 127 I HA 0.276 4.446 4.170 0.001 0.000 0.286 127 I C -1.740 174.319 176.117 -0.096 0.000 1.079 127 I CA -2.381 58.860 61.300 -0.098 0.000 1.398 127 I CB -0.109 37.806 38.000 -0.142 0.000 1.403 127 I HN 0.566 nan 8.210 nan 0.000 0.530 128 P HA 0.170 nan 4.420 nan 0.000 0.275 128 P C -0.757 176.505 177.300 -0.063 0.000 1.227 128 P CA -0.230 62.863 63.100 -0.012 0.000 0.781 128 P CB 0.494 32.176 31.700 -0.029 0.000 0.906 129 H N 0.125 119.156 119.070 -0.065 0.000 2.629 129 H HA 0.153 4.710 4.556 0.001 0.000 0.357 129 H C 0.427 175.698 175.328 -0.096 0.000 1.121 129 H CA 0.182 56.192 56.048 -0.064 0.000 1.406 129 H CB 0.075 29.809 29.762 -0.046 0.000 1.456 129 H HN 0.419 nan 8.280 nan 0.000 0.579 130 c N 5.336 123.938 118.600 0.004 0.000 2.657 130 c HA 0.183 4.753 4.570 0.001 0.000 0.404 130 c C -1.493 172.563 174.090 -0.056 0.000 1.291 130 c CA -1.000 55.291 56.329 -0.063 0.000 2.218 130 c CB -0.126 42.385 42.510 0.002 0.000 2.687 130 c HN 0.700 nan 8.230 nan 0.000 0.634 131 P HA 0.194 nan 4.420 nan 0.000 0.270 131 P C -0.680 176.649 177.300 0.050 0.000 1.223 131 P CA 0.034 63.020 63.100 -0.190 0.000 0.785 131 P CB 0.388 31.787 31.700 -0.502 0.000 0.923 132 A N 1.169 124.039 122.820 0.083 0.000 2.567 132 A HA 0.368 4.688 4.320 0.001 0.000 0.240 132 A C 1.476 179.222 177.584 0.271 0.000 1.053 132 A CA 0.833 52.953 52.037 0.138 0.000 0.755 132 A CB -1.558 17.491 19.000 0.082 0.000 0.978 132 A HN 0.941 nan 8.150 nan 0.000 0.507 133 G N 0.664 109.589 108.800 0.209 0.000 2.157 133 G HA2 -0.224 3.737 3.960 0.001 0.000 0.248 133 G HA3 -0.224 3.737 3.960 0.001 0.000 0.248 133 G C -0.313 174.656 174.900 0.115 0.000 0.979 133 G CA 0.366 45.552 45.100 0.144 0.000 0.650 133 G HN 0.878 nan 8.290 nan 0.000 0.529 134 W N 0.861 122.142 121.300 -0.031 0.000 2.761 134 W HA 0.777 5.438 4.660 0.001 0.000 0.340 134 W C 0.572 177.066 176.519 -0.042 0.000 1.072 134 W CA -1.141 56.176 57.345 -0.046 0.000 1.215 134 W CB 0.949 30.372 29.460 -0.061 0.000 1.420 134 W HN 0.383 nan 8.180 nan 0.000 0.519 135 R N 0.614 121.213 120.500 0.166 0.000 2.732 135 R HA 0.794 5.134 4.340 0.001 0.000 0.278 135 R C -0.126 176.214 176.300 0.067 0.000 0.976 135 R CA -0.873 55.279 56.100 0.087 0.000 0.963 135 R CB 1.766 32.090 30.300 0.041 0.000 1.150 135 R HN 0.315 nan 8.270 nan 0.000 0.478 136 S N 1.535 117.253 115.700 0.030 0.000 2.548 136 S HA 0.203 4.673 4.470 0.001 0.000 0.277 136 S C 0.742 175.353 174.600 0.017 0.000 1.315 136 S CA -0.752 57.443 58.200 -0.007 0.000 1.050 136 S CB 0.441 63.631 63.200 -0.017 0.000 0.918 136 S HN 0.683 nan 8.310 nan 0.000 0.497 137 L N 3.084 124.298 121.223 -0.015 0.000 2.388 137 L HA 0.411 4.751 4.340 0.001 0.000 0.209 137 L C 0.082 177.140 176.870 0.313 0.000 1.061 137 L CA -0.118 54.791 54.840 0.114 0.000 0.834 137 L CB 0.128 42.232 42.059 0.076 0.000 1.029 137 L HN 0.872 nan 8.230 nan 0.000 0.473 138 W N -1.144 120.170 121.300 0.024 0.000 2.982 138 W HA 0.618 5.278 4.660 0.001 0.000 0.344 138 W C -1.995 174.521 176.519 -0.005 0.000 1.215 138 W CA -1.242 56.112 57.345 0.016 0.000 1.182 138 W CB 0.196 29.677 29.460 0.036 0.000 1.437 138 W HN -0.322 nan 8.180 nan 0.000 0.570 139 I N 2.033 122.806 120.570 0.338 0.000 2.646 139 I HA 0.926 5.096 4.170 0.001 0.000 0.299 139 I C 0.461 176.719 176.117 0.234 0.000 1.036 139 I CA -0.700 60.688 61.300 0.147 0.000 1.074 139 I CB 1.931 39.947 38.000 0.027 0.000 1.258 139 I HN 0.903 nan 8.210 nan 0.000 0.430 140 G N 2.994 111.854 108.800 0.101 0.000 2.664 140 G HA2 0.503 4.463 3.960 0.001 0.000 0.303 140 G HA3 0.503 4.463 3.960 0.001 0.000 0.303 140 G C -2.182 172.664 174.900 -0.090 0.000 1.243 140 G CA -0.411 44.752 45.100 0.105 0.000 0.826 140 G HN 0.343 nan 8.290 nan 0.000 0.498 141 Y N 0.346 120.865 120.300 0.366 0.000 2.409 141 Y HA 0.535 5.085 4.550 0.001 0.000 0.339 141 Y C 0.672 176.964 175.900 0.652 0.000 1.033 141 Y CA -0.552 57.812 58.100 0.441 0.000 1.094 141 Y CB 2.420 41.125 38.460 0.408 0.000 1.210 141 Y HN 0.281 nan 8.280 nan 0.000 0.456 142 S N 3.821 119.990 115.700 0.781 0.000 2.686 142 S HA 0.052 4.523 4.470 0.001 0.000 0.324 142 S C -0.726 174.311 174.600 0.730 0.000 1.172 142 S CA -0.234 58.403 58.200 0.728 0.000 1.127 142 S CB -0.920 62.628 63.200 0.580 0.000 1.338 142 S HN 0.407 nan 8.310 nan 0.000 0.547 143 F N 4.686 124.820 119.950 0.308 0.000 2.421 143 F HA 0.375 4.902 4.527 0.001 0.000 0.358 143 F C 0.424 176.115 175.800 -0.180 0.000 1.115 143 F CA -1.293 56.532 58.000 -0.293 0.000 1.160 143 F CB 0.529 39.334 39.000 -0.325 0.000 1.123 143 F HN 0.384 nan 8.300 nan 0.000 0.508 144 L N 6.971 127.928 121.223 -0.443 0.000 2.262 144 L HA 0.388 4.729 4.340 0.001 0.000 0.197 144 L C 0.104 176.605 176.870 -0.615 0.000 1.073 144 L CA 1.268 55.859 54.840 -0.415 0.000 0.800 144 L CB -0.164 41.783 42.059 -0.186 0.000 0.987 144 L HN 0.705 nan 8.230 nan 0.000 0.470 145 M N -2.282 116.938 119.600 -0.633 0.000 3.331 145 M HA 0.427 4.907 4.480 0.001 0.000 0.281 145 M C -1.663 174.456 176.300 -0.302 0.000 1.338 145 M CA -0.835 54.084 55.300 -0.634 0.000 0.827 145 M CB 2.239 34.447 32.600 -0.653 0.000 1.674 145 M HN 0.149 nan 8.290 nan 0.000 0.477 146 H N -1.199 117.705 119.070 -0.277 0.000 3.042 146 H HA 0.792 5.348 4.556 0.001 0.000 0.346 146 H C -1.998 173.313 175.328 -0.027 0.000 1.294 146 H CA -0.349 55.718 56.048 0.032 0.000 1.141 146 H CB 1.779 31.383 29.762 -0.265 0.000 1.872 146 H HN 0.991 nan 8.280 nan 0.000 0.541 147 T N -1.350 113.438 114.554 0.390 0.000 2.900 147 T HA 0.826 5.176 4.350 0.001 0.000 0.303 147 T C -0.235 174.728 174.700 0.438 0.000 1.142 147 T CA -0.032 62.225 62.100 0.260 0.000 1.007 147 T CB 2.326 71.368 68.868 0.289 0.000 1.156 147 T HN 1.036 nan 8.240 nan 0.000 0.490 148 A N 1.534 124.542 122.820 0.313 0.000 2.497 148 A HA 0.978 5.299 4.320 0.001 0.000 0.186 148 A C 0.649 178.372 177.584 0.232 0.000 1.242 148 A CA -0.141 52.113 52.037 0.362 0.000 1.625 148 A CB -0.320 18.999 19.000 0.531 0.000 2.054 148 A HN 1.750 nan 8.150 nan 0.000 0.753 149 A N -0.098 122.880 122.820 0.263 0.000 2.520 149 A HA 0.503 4.823 4.320 0.001 0.000 0.245 149 A C 1.514 179.173 177.584 0.125 0.000 1.072 149 A CA 1.121 53.263 52.037 0.175 0.000 0.761 149 A CB -1.269 17.864 19.000 0.221 0.000 1.004 149 A HN 2.681 nan 8.150 nan 0.000 0.499 150 G N 2.299 111.147 108.800 0.080 0.000 2.596 150 G HA2 -0.322 3.639 3.960 0.001 0.000 0.295 150 G HA3 -0.322 3.639 3.960 0.001 0.000 0.295 150 G C 0.325 175.263 174.900 0.064 0.000 1.240 150 G CA 0.839 45.976 45.100 0.061 0.000 0.985 150 G HN 1.595 nan 8.290 nan 0.000 0.555 151 D N 0.719 121.141 120.400 0.037 0.000 2.462 151 D HA 0.264 4.905 4.640 0.001 0.000 0.221 151 D C 0.369 176.652 176.300 -0.030 0.000 1.173 151 D CA 0.039 54.049 54.000 0.017 0.000 0.831 151 D CB 0.199 40.997 40.800 -0.002 0.000 1.001 151 D HN 0.388 nan 8.370 nan 0.000 0.499 152 E N 0.466 120.660 120.200 -0.010 0.000 2.349 152 E HA 0.611 4.961 4.350 0.001 0.000 0.262 152 E C 0.853 177.349 176.600 -0.173 0.000 1.088 152 E CA -0.074 56.284 56.400 -0.070 0.000 0.899 152 E CB 1.556 31.278 29.700 0.036 0.000 1.044 152 E HN 0.354 nan 8.360 nan 0.000 0.420 153 G N -0.875 107.648 108.800 -0.462 0.000 2.513 153 G HA2 0.461 4.421 3.960 0.001 0.000 0.182 153 G HA3 0.461 4.421 3.960 0.001 0.000 0.182 153 G C -0.320 173.929 174.900 -1.084 0.000 1.190 153 G CA 0.201 44.825 45.100 -0.793 0.000 0.987 153 G HN 0.816 nan 8.290 nan 0.000 0.479 154 G N -2.136 105.856 108.800 -1.347 0.000 2.325 154 G HA2 0.822 4.782 3.960 0.001 0.000 0.295 154 G HA3 0.822 4.782 3.960 0.001 0.000 0.295 154 G C -0.388 173.839 174.900 -1.121 0.000 1.274 154 G CA 0.877 45.350 45.100 -1.046 0.000 0.857 154 G HN 2.249 nan 8.290 nan 0.000 0.499 155 G N -1.448 106.961 108.800 -0.652 0.000 2.623 155 G HA2 0.587 4.547 3.960 0.001 0.000 0.290 155 G HA3 0.587 4.547 3.960 0.001 0.000 0.290 155 G C -1.713 172.974 174.900 -0.354 0.000 1.437 155 G CA -0.485 44.288 45.100 -0.545 0.000 0.798 155 G HN 0.510 nan 8.290 nan 0.000 0.488 156 Q N -0.072 119.512 119.800 -0.360 0.000 2.226 156 Q HA 0.594 4.934 4.340 0.001 0.000 0.256 156 Q C 0.082 175.989 176.000 -0.155 0.000 0.962 156 Q CA -0.717 54.960 55.803 -0.210 0.000 0.887 156 Q CB 1.751 30.383 28.738 -0.176 0.000 1.282 156 Q HN 0.546 nan 8.270 nan 0.000 0.449 157 S N 1.236 116.891 115.700 -0.075 0.000 2.499 157 S HA 0.197 4.668 4.470 0.001 0.000 0.275 157 S C 1.103 175.697 174.600 -0.011 0.000 1.257 157 S CA -0.430 57.740 58.200 -0.049 0.000 1.050 157 S CB 0.137 63.330 63.200 -0.012 0.000 0.937 157 S HN 0.588 nan 8.310 nan 0.000 0.490 158 L N 4.881 126.077 121.223 -0.046 0.000 2.456 158 L HA 0.033 4.373 4.340 0.001 0.000 0.224 158 L C 2.037 179.004 176.870 0.161 0.000 1.148 158 L CA 0.429 55.258 54.840 -0.019 0.000 0.825 158 L CB -0.256 41.676 42.059 -0.212 0.000 0.937 158 L HN 0.636 nan 8.230 nan 0.000 0.450 159 V N -1.795 118.165 119.914 0.078 0.000 3.650 159 V HA 0.089 4.209 4.120 0.001 0.000 0.271 159 V C 1.150 177.282 176.094 0.064 0.000 1.281 159 V CA 0.082 62.418 62.300 0.059 0.000 1.120 159 V CB 0.609 32.440 31.823 0.013 0.000 0.856 159 V HN 0.333 nan 8.190 nan 0.000 0.443 160 S N 0.242 115.999 115.700 0.095 0.000 2.562 160 S HA 0.369 4.840 4.470 0.001 0.000 0.275 160 S C -1.388 173.302 174.600 0.149 0.000 1.281 160 S CA -1.002 57.270 58.200 0.119 0.000 1.045 160 S CB 1.481 64.749 63.200 0.114 0.000 0.962 160 S HN 0.230 nan 8.310 nan 0.000 0.503 161 P HA 0.020 nan 4.420 nan 0.000 0.223 161 P C 1.352 178.871 177.300 0.364 0.000 1.144 161 P CA 0.889 64.100 63.100 0.184 0.000 0.783 161 P CB -0.153 31.670 31.700 0.206 0.000 0.771 162 G N -0.005 108.981 108.800 0.311 0.000 2.470 162 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 162 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 162 G C 1.410 176.511 174.900 0.335 0.000 1.121 162 G CA 0.975 46.267 45.100 0.320 0.000 0.766 162 G HN 0.420 nan 8.290 nan 0.000 0.553 163 S N -1.974 113.909 115.700 0.305 0.000 2.593 163 S HA 0.166 4.636 4.470 0.001 0.000 0.217 163 S C 0.617 175.518 174.600 0.502 0.000 0.966 163 S CA -0.211 58.190 58.200 0.336 0.000 0.914 163 S CB -0.205 63.151 63.200 0.259 0.000 0.776 163 S HN 0.168 nan 8.310 nan 0.000 0.523 164 c N 2.574 121.462 118.600 0.479 0.000 2.362 164 c HA 0.605 5.176 4.570 0.001 0.000 0.309 164 c C -0.395 174.069 174.090 0.623 0.000 1.110 164 c CA -1.086 55.544 56.329 0.502 0.000 1.485 164 c CB -1.193 41.496 42.510 0.299 0.000 1.949 164 c HN 0.617 nan 8.230 nan 0.000 0.419 165 L N 5.628 127.192 121.223 0.569 0.000 2.289 165 L HA 0.374 4.715 4.340 0.001 0.000 0.285 165 L C 1.349 178.481 176.870 0.435 0.000 1.049 165 L CA -0.074 55.031 54.840 0.442 0.000 0.804 165 L CB 1.352 43.628 42.059 0.362 0.000 1.195 165 L HN 0.670 nan 8.230 nan 0.000 0.428 166 E N 0.991 121.337 120.200 0.242 0.000 2.110 166 E HA -0.099 4.251 4.350 0.001 0.000 0.193 166 E C -0.306 176.479 176.600 0.310 0.000 0.988 166 E CA 0.900 57.423 56.400 0.205 0.000 0.804 166 E CB 0.248 29.946 29.700 -0.002 0.000 0.745 166 E HN 0.585 nan 8.360 nan 0.000 0.458 167 D N 0.057 120.611 120.400 0.256 0.000 2.344 167 D HA 0.124 4.764 4.640 0.001 0.000 0.239 167 D C -0.982 175.416 176.300 0.163 0.000 1.064 167 D CA -0.406 53.723 54.000 0.215 0.000 0.829 167 D CB 1.082 41.939 40.800 0.094 0.000 1.129 167 D HN -0.080 nan 8.370 nan 0.000 0.506 168 F N 3.107 122.946 119.950 -0.186 0.000 2.443 168 F HA 0.349 4.876 4.527 0.001 0.000 0.353 168 F C 0.016 175.632 175.800 -0.307 0.000 1.101 168 F CA -0.226 57.433 58.000 -0.568 0.000 1.226 168 F CB 0.654 38.882 39.000 -1.287 0.000 1.140 168 F HN 0.188 nan 8.300 nan 0.000 0.557 169 R N 4.683 124.478 120.500 -1.176 0.000 2.522 169 R HA 0.561 4.902 4.340 0.001 0.000 0.283 169 R C -0.166 175.625 176.300 -0.848 0.000 1.074 169 R CA 0.099 55.752 56.100 -0.744 0.000 0.925 169 R CB 1.252 31.402 30.300 -0.250 0.000 1.205 169 R HN 0.724 nan 8.270 nan 0.000 0.436 170 A N 2.216 124.659 122.820 -0.628 0.000 1.972 170 A HA 0.012 4.332 4.320 0.001 0.000 0.219 170 A C 0.293 177.886 177.584 0.016 0.000 1.169 170 A CA 1.624 53.532 52.037 -0.215 0.000 0.635 170 A CB -0.027 18.965 19.000 -0.014 0.000 0.810 170 A HN 0.614 nan 8.150 nan 0.000 0.446 171 T N 0.730 115.258 114.554 -0.042 0.000 3.327 171 T HA 0.352 4.702 4.350 0.001 0.000 0.373 171 T C -2.374 172.349 174.700 0.038 0.000 1.589 171 T CA -0.795 61.303 62.100 -0.002 0.000 1.497 171 T CB 1.536 70.364 68.868 -0.067 0.000 1.032 171 T HN 0.256 nan 8.240 nan 0.000 0.640 172 P HA 0.117 nan 4.420 nan 0.000 0.249 172 P C -0.215 177.280 177.300 0.324 0.000 1.241 172 P CA 0.118 63.311 63.100 0.154 0.000 0.781 172 P CB -0.311 31.374 31.700 -0.026 0.000 1.088 173 F N -1.670 118.398 119.950 0.197 0.000 2.662 173 F HA 0.691 5.218 4.527 0.001 0.000 0.312 173 F C -1.373 174.509 175.800 0.137 0.000 1.113 173 F CA -2.253 55.861 58.000 0.190 0.000 0.951 173 F CB 0.793 39.884 39.000 0.151 0.000 1.344 173 F HN -0.304 nan 8.300 nan 0.000 0.462 174 I N 0.951 121.567 120.570 0.077 0.000 2.785 174 I HA 0.445 4.615 4.170 0.001 0.000 0.302 174 I C -1.311 174.797 176.117 -0.015 0.000 1.069 174 I CA -0.712 60.367 61.300 -0.370 0.000 1.045 174 I CB 2.168 39.823 38.000 -0.575 0.000 1.236 174 I HN 0.930 nan 8.210 nan 0.000 0.429 175 E N 5.622 125.710 120.200 -0.188 0.000 2.133 175 E HA 0.390 4.740 4.350 0.001 0.000 0.274 175 E C -1.192 175.301 176.600 -0.178 0.000 0.930 175 E CA -0.636 55.582 56.400 -0.303 0.000 0.770 175 E CB 1.289 30.938 29.700 -0.085 0.000 1.104 175 E HN 0.707 nan 8.360 nan 0.000 0.403 176 c N 2.202 120.692 118.600 -0.184 0.000 3.002 176 c HA 0.677 5.248 4.570 0.001 0.000 0.298 176 c C 1.430 175.476 174.090 -0.074 0.000 3.043 176 c CA 0.152 56.467 56.329 -0.024 0.000 1.888 176 c CB 0.650 43.249 42.510 0.149 0.000 3.007 176 c HN 0.962 nan 8.230 nan 0.000 0.425 177 G N -0.467 108.262 108.800 -0.118 0.000 2.868 177 G HA2 0.323 4.284 3.960 0.001 0.000 0.201 177 G HA3 0.323 4.284 3.960 0.001 0.000 0.201 177 G C 1.459 176.243 174.900 -0.194 0.000 1.130 177 G CA 1.002 45.984 45.100 -0.195 0.000 0.777 177 G HN 0.844 nan 8.290 nan 0.000 0.680 178 G N 0.376 109.076 108.800 -0.167 0.000 2.421 178 G HA2 -0.047 3.913 3.960 0.001 0.000 0.217 178 G HA3 -0.047 3.913 3.960 0.001 0.000 0.217 178 G C 1.761 176.601 174.900 -0.101 0.000 1.143 178 G CA 0.366 45.375 45.100 -0.152 0.000 0.784 178 G HN 0.342 nan 8.290 nan 0.000 0.541 179 R N -0.229 120.227 120.500 -0.073 0.000 2.236 179 R HA 0.148 4.488 4.340 0.001 0.000 0.208 179 R C 1.767 178.043 176.300 -0.040 0.000 1.036 179 R CA 0.502 56.573 56.100 -0.048 0.000 1.001 179 R CB 0.007 30.289 30.300 -0.030 0.000 0.896 179 R HN 0.365 nan 8.270 nan 0.000 0.464 180 G N 1.737 110.511 108.800 -0.044 0.000 2.198 180 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 180 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 180 G C 0.102 175.001 174.900 -0.001 0.000 1.025 180 G CA 0.753 45.840 45.100 -0.021 0.000 0.769 180 G HN 0.451 nan 8.290 nan 0.000 0.507 181 T N -3.097 111.454 114.554 -0.006 0.000 2.924 181 T HA 0.752 5.103 4.350 0.001 0.000 0.291 181 T C -0.058 174.643 174.700 0.002 0.000 1.045 181 T CA -0.336 61.758 62.100 -0.010 0.000 1.015 181 T CB 2.905 71.759 68.868 -0.023 0.000 1.103 181 T HN 0.765 nan 8.240 nan 0.000 0.496 182 c N 1.099 119.683 118.600 -0.027 0.000 2.994 182 c HA 0.979 5.549 4.570 0.001 0.000 0.304 182 c C -0.711 173.323 174.090 -0.093 0.000 1.273 182 c CA -0.505 55.796 56.329 -0.047 0.000 1.537 182 c CB 1.327 43.808 42.510 -0.049 0.000 2.001 182 c HN 1.219 nan 8.230 nan 0.000 0.471 183 H N -0.891 117.968 119.070 -0.352 0.000 2.967 183 H HA 0.496 5.053 4.556 0.001 0.000 0.318 183 H C -2.126 172.804 175.328 -0.663 0.000 1.375 183 H CA -0.726 55.014 56.048 -0.513 0.000 1.132 183 H CB 0.707 30.099 29.762 -0.616 0.000 1.848 183 H HN 0.595 nan 8.280 nan 0.000 0.524 184 Y N 1.796 121.497 120.300 -0.999 0.000 2.334 184 Y HA 0.394 4.944 4.550 0.001 0.000 0.336 184 Y C -0.683 174.623 175.900 -0.990 0.000 0.960 184 Y CA -0.487 57.170 58.100 -0.738 0.000 1.164 184 Y CB 0.633 38.802 38.460 -0.485 0.000 1.155 184 Y HN 0.356 nan 8.280 nan 0.000 0.478 185 Y N 0.185 120.336 120.300 -0.249 0.000 2.419 185 Y HA 0.486 5.036 4.550 0.001 0.000 0.328 185 Y C 1.243 177.062 175.900 -0.135 0.000 1.162 185 Y CA -0.733 57.255 58.100 -0.186 0.000 1.174 185 Y CB 1.525 39.935 38.460 -0.083 0.000 1.228 185 Y HN 0.721 nan 8.280 nan 0.000 0.473 186 A N 1.332 124.189 122.820 0.062 0.000 2.070 186 A HA -0.222 4.098 4.320 0.001 0.000 0.220 186 A C 1.614 179.133 177.584 -0.109 0.000 1.159 186 A CA 1.806 53.830 52.037 -0.022 0.000 0.656 186 A CB -0.800 18.202 19.000 0.004 0.000 0.800 186 A HN 0.837 nan 8.150 nan 0.000 0.453 187 N N -0.025 118.630 118.700 -0.076 0.000 2.461 187 N HA -0.015 4.725 4.740 0.001 0.000 0.188 187 N C -0.026 175.307 175.510 -0.296 0.000 1.134 187 N CA 0.217 53.139 53.050 -0.212 0.000 0.878 187 N CB -0.322 38.125 38.487 -0.066 0.000 0.972 187 N HN 0.362 nan 8.380 nan 0.000 0.456 188 K N 0.495 120.807 120.400 -0.147 0.000 2.368 188 K HA 0.095 4.415 4.320 0.001 0.000 0.282 188 K C -1.038 175.534 176.600 -0.048 0.000 1.035 188 K CA 0.134 56.420 56.287 -0.002 0.000 0.973 188 K CB 0.378 32.805 32.500 -0.121 0.000 0.957 188 K HN 0.053 nan 8.250 nan 0.000 0.474 189 Y N -0.119 120.409 120.300 0.380 0.000 2.477 189 Y HA 0.206 4.757 4.550 0.001 0.000 0.347 189 Y C 0.100 176.265 175.900 0.442 0.000 0.981 189 Y CA -1.183 57.072 58.100 0.258 0.000 1.033 189 Y CB 2.154 40.670 38.460 0.093 0.000 1.245 189 Y HN 0.585 nan 8.280 nan 0.000 0.455 190 S N 1.855 117.855 115.700 0.498 0.000 2.503 190 S HA 0.854 5.325 4.470 0.001 0.000 0.301 190 S C -1.343 173.402 174.600 0.242 0.000 1.087 190 S CA -0.650 57.889 58.200 0.566 0.000 1.042 190 S CB 1.151 64.768 63.200 0.694 0.000 1.043 190 S HN 0.294 nan 8.310 nan 0.000 0.489 191 F N 0.985 120.964 119.950 0.048 0.000 2.520 191 F HA 0.726 5.253 4.527 0.001 0.000 0.322 191 F C -0.828 174.858 175.800 -0.190 0.000 1.103 191 F CA -0.706 57.312 58.000 0.030 0.000 0.926 191 F CB 1.537 40.503 39.000 -0.058 0.000 1.154 191 F HN 0.656 nan 8.300 nan 0.000 0.453 192 W N 3.140 124.654 121.300 0.358 0.000 3.032 192 W HA 0.664 5.325 4.660 0.001 0.000 0.335 192 W C -1.164 175.485 176.519 0.218 0.000 1.154 192 W CA -0.909 56.634 57.345 0.331 0.000 1.204 192 W CB 0.978 30.675 29.460 0.395 0.000 1.416 192 W HN 0.202 nan 8.180 nan 0.000 0.521 193 L N 2.585 124.036 121.223 0.381 0.000 2.485 193 L HA 0.238 4.578 4.340 0.001 0.000 0.275 193 L C 1.114 178.141 176.870 0.262 0.000 1.207 193 L CA 0.222 55.201 54.840 0.231 0.000 0.855 193 L CB 0.278 42.428 42.059 0.152 0.000 1.114 193 L HN 0.566 nan 8.230 nan 0.000 0.485 194 T N -1.562 113.100 114.554 0.179 0.000 2.902 194 T HA 0.403 4.753 4.350 0.001 0.000 0.280 194 T C 0.134 174.908 174.700 0.124 0.000 0.992 194 T CA -0.846 61.349 62.100 0.158 0.000 1.015 194 T CB 1.421 70.361 68.868 0.121 0.000 1.044 194 T HN 0.658 nan 8.240 nan 0.000 0.520 195 T N -0.367 114.252 114.554 0.109 0.000 2.889 195 T HA 0.620 4.970 4.350 0.001 0.000 0.291 195 T C -0.179 174.556 174.700 0.059 0.000 0.995 195 T CA -0.877 61.264 62.100 0.068 0.000 1.092 195 T CB 0.017 68.898 68.868 0.022 0.000 0.954 195 T HN 0.610 nan 8.240 nan 0.000 0.506 196 I N 5.031 125.626 120.570 0.042 0.000 2.410 196 I HA 0.277 4.447 4.170 0.001 0.000 0.286 196 I C -1.312 174.820 176.117 0.026 0.000 1.009 196 I CA -2.739 58.581 61.300 0.032 0.000 1.111 196 I CB 2.650 40.660 38.000 0.018 0.000 1.262 196 I HN 0.513 nan 8.210 nan 0.000 0.443 197 P HA -0.125 nan 4.420 nan 0.000 0.216 197 P C 0.226 177.541 177.300 0.025 0.000 1.150 197 P CA 1.174 64.286 63.100 0.020 0.000 0.837 197 P CB 0.228 31.941 31.700 0.022 0.000 0.786 198 E N -0.248 119.971 120.200 0.032 0.000 2.438 198 E HA -0.040 4.310 4.350 0.001 0.000 0.261 198 E C 1.579 178.204 176.600 0.042 0.000 1.103 198 E CA 0.141 56.566 56.400 0.042 0.000 0.959 198 E CB 0.057 29.792 29.700 0.058 0.000 0.958 198 E HN 0.168 nan 8.360 nan 0.000 0.447 199 Q N 0.899 120.728 119.800 0.048 0.000 2.084 199 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 199 Q C 0.851 176.883 176.000 0.053 0.000 0.978 199 Q CA 2.070 57.899 55.803 0.044 0.000 0.844 199 Q CB 0.149 28.911 28.738 0.040 0.000 0.898 199 Q HN 0.613 nan 8.270 nan 0.000 0.426 200 S N -2.883 112.866 115.700 0.082 0.000 2.391 200 S HA 0.163 4.633 4.470 0.001 0.000 0.275 200 S C -0.375 174.314 174.600 0.148 0.000 1.032 200 S CA -0.748 57.510 58.200 0.096 0.000 1.421 200 S CB 0.140 63.400 63.200 0.099 0.000 1.176 200 S HN 0.210 nan 8.310 nan 0.000 0.615 201 F N 2.957 122.911 119.950 0.007 0.000 2.553 201 F HA 0.599 5.126 4.527 0.001 0.000 0.335 201 F C -0.403 175.403 175.800 0.010 0.000 1.148 201 F CA -0.432 57.572 58.000 0.007 0.000 0.963 201 F CB 1.955 40.957 39.000 0.004 0.000 1.217 201 F HN 0.238 nan 8.300 nan 0.000 0.441 202 Q N 3.911 123.601 119.800 -0.183 0.000 2.259 202 Q HA 0.583 4.924 4.340 0.001 0.000 0.249 202 Q C 0.323 176.295 176.000 -0.047 0.000 0.914 202 Q CA -0.440 55.319 55.803 -0.073 0.000 0.904 202 Q CB 1.528 30.212 28.738 -0.091 0.000 1.213 202 Q HN 0.867 nan 8.270 nan 0.000 0.428 203 G N 1.404 110.230 108.800 0.044 0.000 2.508 203 G HA2 0.130 4.091 3.960 0.001 0.000 0.278 203 G HA3 0.130 4.091 3.960 0.001 0.000 0.278 203 G C -0.684 174.229 174.900 0.021 0.000 1.389 203 G CA -0.688 44.452 45.100 0.066 0.000 1.050 203 G HN 0.673 nan 8.290 nan 0.000 0.522 204 S N 2.146 117.864 115.700 0.029 0.000 2.629 204 S HA 0.143 4.613 4.470 0.001 0.000 0.302 204 S C -1.645 172.960 174.600 0.007 0.000 1.244 204 S CA -0.450 57.758 58.200 0.014 0.000 1.098 204 S CB 0.316 63.527 63.200 0.019 0.000 0.858 204 S HN 0.487 nan 8.310 nan 0.000 0.502 205 P HA 0.066 nan 4.420 nan 0.000 0.268 205 P C -0.570 176.731 177.300 0.003 0.000 1.205 205 P CA -0.213 62.887 63.100 -0.001 0.000 0.771 205 P CB 0.628 32.324 31.700 -0.007 0.000 0.858 206 S N 1.822 117.525 115.700 0.006 0.000 2.411 206 S HA 0.483 4.953 4.470 0.001 0.000 0.294 206 S C 0.337 174.933 174.600 -0.007 0.000 1.115 206 S CA -0.648 57.554 58.200 0.003 0.000 1.071 206 S CB -0.454 62.751 63.200 0.008 0.000 0.967 206 S HN 0.632 nan 8.310 nan 0.000 0.488 207 A N 4.265 127.079 122.820 -0.010 0.000 2.555 207 A HA 0.407 4.728 4.320 0.001 0.000 0.233 207 A C 0.258 177.823 177.584 -0.032 0.000 1.060 207 A CA 0.189 52.214 52.037 -0.019 0.000 0.759 207 A CB 0.106 19.098 19.000 -0.014 0.000 0.995 207 A HN 0.857 nan 8.150 nan 0.000 0.506 208 D N -0.989 119.381 120.400 -0.049 0.000 2.623 208 D HA 0.550 5.190 4.640 0.001 0.000 0.241 208 D C -1.325 174.926 176.300 -0.083 0.000 1.241 208 D CA -0.072 53.883 54.000 -0.074 0.000 0.788 208 D CB 1.756 42.486 40.800 -0.117 0.000 1.413 208 D HN 0.373 nan 8.370 nan 0.000 0.429 209 T N 1.749 116.254 114.554 -0.083 0.000 2.809 209 T HA 0.576 4.927 4.350 0.001 0.000 0.284 209 T C -0.448 174.195 174.700 -0.095 0.000 0.992 209 T CA -0.492 61.566 62.100 -0.071 0.000 0.957 209 T CB 0.530 69.374 68.868 -0.041 0.000 0.942 209 T HN 0.149 nan 8.240 nan 0.000 0.439 210 L N 3.719 124.879 121.223 -0.105 0.000 2.322 210 L HA 0.595 4.935 4.340 0.001 0.000 0.281 210 L C 0.245 177.079 176.870 -0.060 0.000 1.014 210 L CA -0.932 53.837 54.840 -0.117 0.000 0.815 210 L CB 1.438 43.389 42.059 -0.180 0.000 1.247 210 L HN 0.363 nan 8.230 nan 0.000 0.421 211 K N 1.717 122.091 120.400 -0.045 0.000 2.238 211 K HA 0.692 5.013 4.320 0.001 0.000 0.239 211 K C -0.232 176.354 176.600 -0.022 0.000 0.987 211 K CA -0.975 55.299 56.287 -0.023 0.000 0.857 211 K CB 1.904 34.395 32.500 -0.016 0.000 1.154 211 K HN 0.653 nan 8.250 nan 0.000 0.439 212 A N 0.668 123.481 122.820 -0.010 0.000 2.608 212 A HA 0.183 4.503 4.320 0.001 0.000 0.246 212 A C 1.256 178.828 177.584 -0.020 0.000 0.998 212 A CA 1.538 53.569 52.037 -0.011 0.000 0.796 212 A CB -1.237 17.761 19.000 -0.004 0.000 0.895 212 A HN 0.992 nan 8.150 nan 0.000 0.508 213 G N 1.015 109.795 108.800 -0.033 0.000 2.241 213 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 213 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 213 G C 0.497 175.381 174.900 -0.028 0.000 0.998 213 G CA 0.489 45.571 45.100 -0.030 0.000 0.621 213 G HN 1.172 nan 8.290 nan 0.000 0.519 214 L N 0.420 121.630 121.223 -0.023 0.000 3.014 214 L HA 0.508 4.849 4.340 0.001 0.000 0.263 214 L C 2.046 178.944 176.870 0.046 0.000 1.207 214 L CA -0.265 54.587 54.840 0.021 0.000 1.017 214 L CB 0.140 42.212 42.059 0.022 0.000 1.360 214 L HN 0.256 nan 8.230 nan 0.000 0.560 215 I N -0.306 120.224 120.570 -0.067 0.000 2.522 215 I HA -0.069 4.102 4.170 0.001 0.000 0.240 215 I C 2.374 178.332 176.117 -0.264 0.000 1.078 215 I CA 0.530 61.726 61.300 -0.172 0.000 1.422 215 I CB -0.041 37.759 38.000 -0.332 0.000 1.188 215 I HN 0.162 nan 8.210 nan 0.000 0.442 216 R N 0.165 120.408 120.500 -0.428 0.000 2.185 216 R HA -0.220 4.120 4.340 0.001 0.000 0.247 216 R C 2.191 178.404 176.300 -0.144 0.000 1.159 216 R CA 1.910 57.766 56.100 -0.408 0.000 0.988 216 R CB -0.682 29.436 30.300 -0.303 0.000 0.871 216 R HN 0.346 nan 8.270 nan 0.000 0.458 217 T N -0.834 113.642 114.554 -0.130 0.000 3.072 217 T HA -0.083 4.267 4.350 0.001 0.000 0.266 217 T C 0.699 175.193 174.700 -0.343 0.000 1.127 217 T CA 1.015 62.990 62.100 -0.208 0.000 1.107 217 T CB -0.021 68.679 68.868 -0.281 0.000 0.910 217 T HN 0.404 nan 8.240 nan 0.000 0.513 218 H N -0.161 118.860 119.070 -0.082 0.000 2.594 218 H HA 0.402 4.958 4.556 0.001 0.000 0.279 218 H C -0.160 175.155 175.328 -0.021 0.000 1.042 218 H CA -0.430 55.590 56.048 -0.047 0.000 1.177 218 H CB 0.341 30.069 29.762 -0.056 0.000 1.524 218 H HN 0.288 nan 8.280 nan 0.000 0.537 219 I N 0.934 121.528 120.570 0.039 0.000 2.336 219 I HA 0.121 4.291 4.170 0.001 0.000 0.292 219 I C 0.726 176.966 176.117 0.205 0.000 0.991 219 I CA -0.511 60.859 61.300 0.117 0.000 1.227 219 I CB 1.406 39.395 38.000 -0.018 0.000 1.366 219 I HN 0.080 nan 8.210 nan 0.000 0.466 220 S N 6.278 122.126 115.700 0.248 0.000 2.563 220 S HA 0.201 4.671 4.470 0.001 0.000 0.284 220 S C 0.254 174.996 174.600 0.236 0.000 1.331 220 S CA -0.063 58.268 58.200 0.219 0.000 1.047 220 S CB 0.408 63.754 63.200 0.242 0.000 0.859 220 S HN 0.503 nan 8.310 nan 0.000 0.514 221 R N 1.465 122.036 120.500 0.117 0.000 2.674 221 R HA 0.742 5.082 4.340 0.001 0.000 0.266 221 R C -0.333 175.982 176.300 0.025 0.000 1.016 221 R CA -0.375 55.734 56.100 0.015 0.000 1.062 221 R CB 1.132 31.378 30.300 -0.089 0.000 1.142 221 R HN 0.901 nan 8.270 nan 0.000 0.517 222 c N -1.597 116.972 118.600 -0.052 0.000 3.291 222 c HA 0.670 5.241 4.570 0.001 0.000 0.316 222 c C -1.381 172.606 174.090 -0.171 0.000 1.391 222 c CA -0.954 55.263 56.329 -0.187 0.000 1.394 222 c CB 1.880 44.193 42.510 -0.328 0.000 1.744 222 c HN 0.673 nan 8.230 nan 0.000 0.461 223 Q N 0.445 120.093 119.800 -0.252 0.000 2.389 223 Q HA 0.659 4.999 4.340 0.001 0.000 0.277 223 Q C -1.539 174.238 176.000 -0.373 0.000 1.082 223 Q CA -0.612 55.041 55.803 -0.249 0.000 0.810 223 Q CB 2.921 31.542 28.738 -0.195 0.000 1.374 223 Q HN 0.681 nan 8.270 nan 0.000 0.422 224 V N 1.757 121.332 119.914 -0.566 0.000 2.394 224 V HA 0.406 4.526 4.120 0.001 0.000 0.282 224 V C -0.423 175.424 176.094 -0.412 0.000 1.031 224 V CA -0.317 61.569 62.300 -0.689 0.000 0.881 224 V CB 1.179 32.063 31.823 -1.565 0.000 0.982 224 V HN 0.853 nan 8.190 nan 0.000 0.451 225 c N 5.678 124.144 118.600 -0.222 0.000 2.614 225 c HA 0.768 5.338 4.570 0.001 0.000 0.320 225 c C -0.072 174.138 174.090 0.200 0.000 1.200 225 c CA -0.886 55.441 56.329 -0.003 0.000 1.700 225 c CB 1.397 43.921 42.510 0.023 0.000 2.275 225 c HN 0.922 nan 8.230 nan 0.000 0.492 226 M N 2.191 121.928 119.600 0.227 0.000 2.393 226 M HA 0.453 4.933 4.480 0.001 0.000 0.299 226 M C -0.641 175.580 176.300 -0.133 0.000 1.103 226 M CA -0.406 54.947 55.300 0.088 0.000 0.910 226 M CB 1.335 33.925 32.600 -0.017 0.000 1.659 226 M HN 0.675 nan 8.290 nan 0.000 0.445 227 K N 3.225 123.176 120.400 -0.748 0.000 2.447 227 K HA 0.114 4.435 4.320 0.001 0.000 0.281 227 K C -0.933 175.339 176.600 -0.548 0.000 1.031 227 K CA 0.474 56.029 56.287 -1.221 0.000 1.019 227 K CB 0.240 31.871 32.500 -1.448 0.000 0.918 227 K HN 0.581 nan 8.250 nan 0.000 0.476 228 N N 4.789 123.240 118.700 -0.415 0.000 2.458 228 N HA 0.159 4.900 4.740 0.001 0.000 0.270 228 N C -0.217 175.167 175.510 -0.211 0.000 1.102 228 N CA -0.160 52.760 53.050 -0.216 0.000 0.967 228 N CB 0.502 38.913 38.487 -0.126 0.000 1.078 228 N HN 0.448 nan 8.380 nan 0.000 0.471 229 L N 0.000 121.131 121.223 -0.154 0.000 2.949 229 L HA 0.000 4.340 4.340 0.001 0.000 0.249 229 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 229 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502