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 3d25_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.788 174.900 -0.186 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 S N -0.532 115.026 115.700 -0.238 0.000 2.601 2 S HA 0.737 5.208 4.470 0.001 0.000 0.271 2 S C -0.281 174.025 174.600 -0.491 0.000 1.305 2 S CA -0.361 57.713 58.200 -0.210 0.000 1.022 2 S CB 0.979 64.118 63.200 -0.102 0.000 0.940 2 S HN 0.729 nan 8.310 nan 0.000 0.525 3 H N -0.091 118.971 119.070 -0.013 0.000 2.907 3 H HA 0.735 5.292 4.556 0.002 0.000 0.361 3 H C -0.634 174.684 175.328 -0.017 0.000 1.194 3 H CA -0.751 55.273 56.048 -0.039 0.000 1.152 3 H CB 1.930 31.610 29.762 -0.135 0.000 1.867 3 H HN 0.890 nan 8.280 nan 0.000 0.561 4 S N 0.511 116.305 115.700 0.157 0.000 2.556 4 S HA 0.549 5.020 4.470 0.001 0.000 0.271 4 S C -0.771 173.933 174.600 0.173 0.000 1.135 4 S CA -0.981 57.314 58.200 0.157 0.000 0.858 4 S CB 2.685 66.005 63.200 0.201 0.000 1.114 4 S HN 0.615 nan 8.310 nan 0.000 0.468 5 M N 1.925 121.637 119.600 0.186 0.000 2.311 5 M HA 0.634 5.115 4.480 0.001 0.000 0.325 5 M C -1.429 175.020 176.300 0.247 0.000 1.061 5 M CA -0.357 55.076 55.300 0.221 0.000 0.957 5 M CB 1.504 34.251 32.600 0.244 0.000 1.646 5 M HN 0.882 nan 8.290 nan 0.000 0.434 6 R N 3.551 124.166 120.500 0.192 0.000 2.522 6 R HA 0.401 4.742 4.340 0.001 0.000 0.283 6 R C -2.154 174.100 176.300 -0.076 0.000 1.074 6 R CA -0.603 55.582 56.100 0.141 0.000 0.925 6 R CB 2.024 32.455 30.300 0.218 0.000 1.205 6 R HN 0.645 nan 8.270 nan 0.000 0.436 7 Y N 2.271 122.474 120.300 -0.162 0.000 2.360 7 Y HA 0.485 5.035 4.550 0.001 0.000 0.337 7 Y C -0.344 175.106 175.900 -0.750 0.000 1.039 7 Y CA -0.528 57.348 58.100 -0.375 0.000 1.109 7 Y CB 1.231 39.402 38.460 -0.483 0.000 1.201 7 Y HN 0.360 nan 8.280 nan 0.000 0.458 8 F N 3.230 122.909 119.950 -0.451 0.000 2.495 8 F HA 0.612 5.140 4.527 0.001 0.000 0.327 8 F C -1.116 174.297 175.800 -0.645 0.000 1.103 8 F CA -1.340 56.457 58.000 -0.338 0.000 0.949 8 F CB 1.099 40.050 39.000 -0.081 0.000 1.142 8 F HN 0.190 nan 8.300 nan 0.000 0.457 9 F N 0.421 120.543 119.950 0.286 0.000 2.547 9 F HA 0.630 5.157 4.527 0.001 0.000 0.316 9 F C -0.220 175.759 175.800 0.298 0.000 1.121 9 F CA -0.898 57.232 58.000 0.217 0.000 0.911 9 F CB 2.291 41.487 39.000 0.327 0.000 1.179 9 F HN 0.226 nan 8.300 nan 0.000 0.443 10 T N 1.568 116.300 114.554 0.296 0.000 2.841 10 T HA 0.557 4.908 4.350 0.001 0.000 0.285 10 T C -0.720 174.195 174.700 0.359 0.000 0.991 10 T CA -0.824 61.456 62.100 0.300 0.000 0.966 10 T CB 1.540 70.503 68.868 0.157 0.000 0.962 10 T HN 0.467 nan 8.240 nan 0.000 0.438 11 S N 2.077 118.053 115.700 0.460 0.000 2.502 11 S HA 0.649 5.120 4.470 0.001 0.000 0.304 11 S C -0.517 174.242 174.600 0.265 0.000 1.097 11 S CA -0.715 57.755 58.200 0.450 0.000 1.045 11 S CB 1.368 64.928 63.200 0.600 0.000 1.019 11 S HN 0.522 nan 8.310 nan 0.000 0.481 12 V N 3.328 123.369 119.914 0.212 0.000 2.376 12 V HA 0.419 4.539 4.120 0.001 0.000 0.287 12 V C 0.353 176.524 176.094 0.128 0.000 1.015 12 V CA -0.929 61.453 62.300 0.137 0.000 0.834 12 V CB 1.449 33.327 31.823 0.091 0.000 1.001 12 V HN 0.985 nan 8.190 nan 0.000 0.428 13 S N 5.526 121.301 115.700 0.126 0.000 2.568 13 S HA 0.356 4.827 4.470 0.001 0.000 0.282 13 S C 0.092 174.743 174.600 0.084 0.000 1.338 13 S CA -0.408 57.864 58.200 0.120 0.000 1.045 13 S CB 0.581 63.871 63.200 0.150 0.000 0.873 13 S HN 0.681 nan 8.310 nan 0.000 0.516 14 R N 2.380 122.926 120.500 0.077 0.000 2.477 14 R HA 0.301 4.642 4.340 0.001 0.000 0.285 14 R C -2.865 173.464 176.300 0.048 0.000 1.415 14 R CA -1.732 54.401 56.100 0.055 0.000 1.446 14 R CB 0.860 31.194 30.300 0.056 0.000 1.110 14 R HN 0.521 nan 8.270 nan 0.000 0.590 15 P HA 0.026 nan 4.420 nan 0.000 0.263 15 P C 0.829 178.147 177.300 0.030 0.000 1.195 15 P CA 0.884 64.008 63.100 0.040 0.000 0.762 15 P CB 0.888 32.608 31.700 0.033 0.000 0.799 16 G N 2.718 111.535 108.800 0.029 0.000 2.436 16 G HA2 -0.172 3.789 3.960 0.001 0.000 0.204 16 G HA3 -0.172 3.789 3.960 0.001 0.000 0.204 16 G C 0.155 175.068 174.900 0.022 0.000 1.026 16 G CA -0.182 44.932 45.100 0.023 0.000 0.658 16 G HN 0.735 nan 8.290 nan 0.000 0.499 17 R N -0.161 120.355 120.500 0.026 0.000 2.560 17 R HA 0.539 4.880 4.340 0.001 0.000 0.267 17 R C 0.349 176.668 176.300 0.032 0.000 1.150 17 R CA 0.722 56.837 56.100 0.025 0.000 0.997 17 R CB 0.938 31.251 30.300 0.021 0.000 1.250 17 R HN 2.017 nan 8.270 nan 0.000 0.433 18 G N 2.377 111.196 108.800 0.032 0.000 2.627 18 G HA2 -0.208 3.753 3.960 0.001 0.000 0.214 18 G HA3 -0.208 3.753 3.960 0.001 0.000 0.214 18 G C -0.981 173.947 174.900 0.046 0.000 1.331 18 G CA -0.428 44.693 45.100 0.036 0.000 0.891 18 G HN 0.596 nan 8.290 nan 0.000 0.539 19 E N 0.820 121.053 120.200 0.054 0.000 2.280 19 E HA 0.513 4.864 4.350 0.001 0.000 0.264 19 E C -2.216 174.440 176.600 0.092 0.000 1.064 19 E CA -1.483 54.957 56.400 0.067 0.000 0.900 19 E CB 0.725 30.463 29.700 0.063 0.000 1.123 19 E HN 0.348 nan 8.360 nan 0.000 0.418 20 P HA 0.043 nan 4.420 nan 0.000 0.270 20 P C -0.743 176.668 177.300 0.185 0.000 1.223 20 P CA -0.263 62.928 63.100 0.151 0.000 0.785 20 P CB 0.478 32.290 31.700 0.188 0.000 0.923 21 R N 2.029 122.635 120.500 0.177 0.000 2.401 21 R HA 0.322 4.662 4.340 0.001 0.000 0.299 21 R C -1.352 175.129 176.300 0.300 0.000 1.064 21 R CA 0.240 56.457 56.100 0.194 0.000 1.000 21 R CB -0.887 29.486 30.300 0.121 0.000 0.973 21 R HN 0.376 nan 8.270 nan 0.000 0.438 22 F N 6.403 126.455 119.950 0.169 0.000 2.499 22 F HA 0.523 5.050 4.527 0.001 0.000 0.333 22 F C -1.319 174.632 175.800 0.251 0.000 1.138 22 F CA -1.007 57.132 58.000 0.231 0.000 0.945 22 F CB 0.949 40.100 39.000 0.252 0.000 1.181 22 F HN 0.426 nan 8.300 nan 0.000 0.435 23 I N 6.032 126.364 120.570 -0.397 0.000 2.418 23 I HA 0.639 4.810 4.170 0.001 0.000 0.287 23 I C -0.580 175.246 176.117 -0.485 0.000 1.008 23 I CA -0.791 60.307 61.300 -0.336 0.000 1.104 23 I CB 1.744 39.669 38.000 -0.125 0.000 1.264 23 I HN 0.754 nan 8.210 nan 0.000 0.438 24 A N 6.662 129.255 122.820 -0.378 0.000 2.330 24 A HA 0.882 5.203 4.320 0.001 0.000 0.327 24 A C -0.618 176.876 177.584 -0.149 0.000 1.155 24 A CA -0.541 51.336 52.037 -0.266 0.000 0.803 24 A CB 1.506 20.481 19.000 -0.043 0.000 1.208 24 A HN 0.593 nan 8.150 nan 0.000 0.477 25 V N -0.397 119.417 119.914 -0.168 0.000 2.962 25 V HA 0.999 5.120 4.120 0.001 0.000 0.313 25 V C 0.016 176.056 176.094 -0.089 0.000 1.099 25 V CA -0.131 62.089 62.300 -0.134 0.000 0.971 25 V CB 1.593 33.354 31.823 -0.104 0.000 1.028 25 V HN 1.473 nan 8.190 nan 0.000 0.430 26 G N 1.518 110.126 108.800 -0.321 0.000 2.513 26 G HA2 0.701 4.662 3.960 0.001 0.000 0.317 26 G HA3 0.701 4.662 3.960 0.001 0.000 0.317 26 G C -1.959 172.774 174.900 -0.278 0.000 1.277 26 G CA -0.676 44.156 45.100 -0.447 0.000 0.955 26 G HN 0.716 nan 8.290 nan 0.000 0.484 27 Y N 0.508 120.921 120.300 0.187 0.000 2.429 27 Y HA 0.501 5.052 4.550 0.002 0.000 0.342 27 Y C 0.071 176.215 175.900 0.407 0.000 1.004 27 Y CA -0.833 57.505 58.100 0.397 0.000 1.075 27 Y CB 2.855 41.493 38.460 0.297 0.000 1.214 27 Y HN 0.333 nan 8.280 nan 0.000 0.455 28 V N 4.362 124.567 119.914 0.486 0.000 2.370 28 V HA 0.225 4.346 4.120 0.001 0.000 0.283 28 V C -0.183 176.122 176.094 0.352 0.000 1.023 28 V CA -0.677 61.791 62.300 0.279 0.000 0.857 28 V CB 0.684 32.541 31.823 0.057 0.000 0.985 28 V HN 0.964 nan 8.190 nan 0.000 0.443 29 D N 3.350 123.921 120.400 0.285 0.000 3.574 29 D HA -0.246 4.395 4.640 0.001 0.000 0.153 29 D C 0.600 177.071 176.300 0.285 0.000 0.965 29 D CA 1.779 55.922 54.000 0.239 0.000 1.047 29 D CB -0.323 40.626 40.800 0.249 0.000 0.492 29 D HN 0.710 nan 8.370 nan 0.000 0.492 30 D N 0.846 121.413 120.400 0.279 0.000 2.395 30 D HA 0.097 4.738 4.640 0.001 0.000 0.226 30 D C 0.086 176.826 176.300 0.734 0.000 1.146 30 D CA 0.445 54.676 54.000 0.385 0.000 0.830 30 D CB -0.135 40.736 40.800 0.120 0.000 0.958 30 D HN 0.323 nan 8.370 nan 0.000 0.501 31 T N -1.849 113.130 114.554 0.709 0.000 2.772 31 T HA 0.273 4.624 4.350 0.001 0.000 0.288 31 T C 0.022 174.935 174.700 0.355 0.000 0.994 31 T CA -0.836 61.594 62.100 0.550 0.000 0.951 31 T CB 2.393 71.581 68.868 0.532 0.000 0.933 31 T HN -0.128 nan 8.240 nan 0.000 0.447 32 Q N 2.634 122.418 119.800 -0.028 0.000 2.352 32 Q HA 0.383 4.724 4.340 0.001 0.000 0.260 32 Q C -0.401 175.514 176.000 -0.141 0.000 0.976 32 Q CA -0.235 55.272 55.803 -0.495 0.000 0.881 32 Q CB 0.369 28.713 28.738 -0.657 0.000 1.235 32 Q HN 0.941 nan 8.270 nan 0.000 0.419 33 F N 1.567 121.312 119.950 -0.341 0.000 3.064 33 F HA 0.283 4.810 4.527 0.001 0.000 0.384 33 F C -1.187 174.474 175.800 -0.233 0.000 1.083 33 F CA -0.421 57.352 58.000 -0.379 0.000 1.037 33 F CB 0.349 39.067 39.000 -0.471 0.000 1.322 33 F HN 0.199 nan 8.300 nan 0.000 0.535 34 V N 0.456 119.853 119.914 -0.862 0.000 3.216 34 V HA 0.857 4.978 4.120 0.001 0.000 0.302 34 V C -1.097 174.806 176.094 -0.318 0.000 1.286 34 V CA -1.050 60.939 62.300 -0.518 0.000 1.048 34 V CB 1.827 33.275 31.823 -0.625 0.000 1.081 34 V HN 0.650 nan 8.190 nan 0.000 0.442 35 R N 1.413 121.844 120.500 -0.115 0.000 2.563 35 R HA 0.707 5.048 4.340 0.001 0.000 0.262 35 R C -2.638 173.706 176.300 0.073 0.000 1.128 35 R CA -0.527 55.532 56.100 -0.068 0.000 0.969 35 R CB 1.593 31.819 30.300 -0.123 0.000 1.251 35 R HN 0.939 nan 8.270 nan 0.000 0.442 36 F N 2.880 122.796 119.950 -0.057 0.000 2.518 36 F HA 0.499 5.027 4.527 0.001 0.000 0.323 36 F C -1.257 174.522 175.800 -0.035 0.000 1.129 36 F CA -0.588 57.414 58.000 0.002 0.000 0.920 36 F CB 1.998 41.065 39.000 0.111 0.000 1.160 36 F HN 0.697 nan 8.300 nan 0.000 0.440 37 D N 2.784 122.855 120.400 -0.547 0.000 2.502 37 D HA 0.176 4.817 4.640 0.001 0.000 0.249 37 D C 0.603 176.621 176.300 -0.471 0.000 1.092 37 D CA -0.141 53.655 54.000 -0.341 0.000 0.839 37 D CB 2.218 42.886 40.800 -0.219 0.000 1.264 37 D HN 0.562 nan 8.370 nan 0.000 0.511 38 S N 2.509 118.179 115.700 -0.050 0.000 2.447 38 S HA -0.144 4.327 4.470 0.001 0.000 0.233 38 S C 0.992 175.588 174.600 -0.007 0.000 1.006 38 S CA 0.778 59.044 58.200 0.109 0.000 0.957 38 S CB 0.116 63.521 63.200 0.341 0.000 0.773 38 S HN 0.392 nan 8.310 nan 0.000 0.507 39 D N 1.897 122.270 120.400 -0.045 0.000 2.349 39 D HA 0.414 5.055 4.640 0.001 0.000 0.215 39 D C 0.750 177.002 176.300 -0.080 0.000 1.016 39 D CA 0.487 54.465 54.000 -0.038 0.000 0.870 39 D CB 0.151 40.938 40.800 -0.023 0.000 0.917 39 D HN 0.595 nan 8.370 nan 0.000 0.524 40 A N 0.129 122.857 122.820 -0.152 0.000 2.351 40 A HA 0.560 4.881 4.320 0.001 0.000 0.257 40 A C 1.409 178.915 177.584 -0.130 0.000 1.087 40 A CA 0.250 52.191 52.037 -0.159 0.000 0.798 40 A CB 0.853 19.714 19.000 -0.231 0.000 1.033 40 A HN 0.111 nan 8.150 nan 0.000 0.488 41 A N 0.916 123.679 122.820 -0.096 0.000 1.968 41 A HA 0.009 4.329 4.320 0.001 0.000 0.217 41 A C 2.336 179.886 177.584 -0.057 0.000 1.169 41 A CA 1.981 53.981 52.037 -0.062 0.000 0.638 41 A CB -0.885 18.084 19.000 -0.051 0.000 0.812 41 A HN 1.581 nan 8.150 nan 0.000 0.446 42 S N -1.565 114.086 115.700 -0.081 0.000 2.406 42 S HA -0.152 4.319 4.470 0.001 0.000 0.228 42 S C 0.905 175.497 174.600 -0.013 0.000 1.020 42 S CA 1.072 59.238 58.200 -0.056 0.000 0.965 42 S CB -0.306 62.846 63.200 -0.080 0.000 0.798 42 S HN 0.516 nan 8.310 nan 0.000 0.488 43 Q N 0.568 120.345 119.800 -0.038 0.000 2.457 43 Q HA -0.140 4.201 4.340 0.001 0.000 0.283 43 Q C -0.709 175.461 176.000 0.283 0.000 1.234 43 Q CA 0.965 56.834 55.803 0.111 0.000 0.877 43 Q CB -1.311 27.515 28.738 0.146 0.000 1.250 43 Q HN 0.667 nan 8.270 nan 0.000 0.481 44 R N -0.336 120.274 120.500 0.184 0.000 2.803 44 R HA 0.521 4.862 4.340 0.001 0.000 0.276 44 R C 0.369 176.891 176.300 0.371 0.000 0.978 44 R CA -1.422 54.834 56.100 0.260 0.000 0.939 44 R CB 0.663 31.022 30.300 0.098 0.000 1.179 44 R HN 0.135 nan 8.270 nan 0.000 0.472 45 M N 1.866 121.727 119.600 0.434 0.000 2.284 45 M HA 0.010 4.490 4.480 0.001 0.000 0.351 45 M C -0.446 175.983 176.300 0.214 0.000 1.443 45 M CA 1.260 56.797 55.300 0.394 0.000 1.031 45 M CB 0.149 32.994 32.600 0.409 0.000 1.893 45 M HN 0.364 nan 8.290 nan 0.000 0.456 46 E N 6.591 126.839 120.200 0.082 0.000 2.256 46 E HA 0.534 4.885 4.350 0.001 0.000 0.267 46 E C -2.517 174.005 176.600 -0.131 0.000 0.892 46 E CA -2.113 54.179 56.400 -0.180 0.000 0.775 46 E CB 1.328 30.928 29.700 -0.167 0.000 1.207 46 E HN 0.463 nan 8.360 nan 0.000 0.420 47 P HA 0.172 nan 4.420 nan 0.000 0.278 47 P C -0.277 176.939 177.300 -0.141 0.000 1.238 47 P CA -0.325 62.724 63.100 -0.084 0.000 0.794 47 P CB 1.045 32.655 31.700 -0.150 0.000 0.955 48 R N 0.447 120.852 120.500 -0.158 0.000 2.538 48 R HA 0.494 4.835 4.340 0.001 0.000 0.372 48 R C -0.013 176.158 176.300 -0.215 0.000 0.950 48 R CA -0.193 55.797 56.100 -0.183 0.000 1.168 48 R CB 0.913 31.094 30.300 -0.199 0.000 1.542 48 R HN 0.567 nan 8.270 nan 0.000 0.536 49 A N 1.319 123.948 122.820 -0.319 0.000 2.498 49 A HA 0.616 4.937 4.320 0.001 0.000 0.298 49 A C -2.157 175.125 177.584 -0.504 0.000 1.075 49 A CA -1.206 50.547 52.037 -0.474 0.000 0.714 49 A CB 1.952 20.458 19.000 -0.823 0.000 1.299 49 A HN -0.190 nan 8.150 nan 0.000 0.407 50 P HA -0.106 nan 4.420 nan 0.000 0.219 50 P C 1.211 178.468 177.300 -0.071 0.000 1.150 50 P CA 1.328 64.348 63.100 -0.133 0.000 0.814 50 P CB -0.123 31.571 31.700 -0.011 0.000 0.787 51 W N -0.871 120.454 121.300 0.041 0.000 2.678 51 W HA 0.100 4.761 4.660 0.001 0.000 0.256 51 W C 1.163 177.705 176.519 0.037 0.000 1.280 51 W CA -0.280 57.084 57.345 0.032 0.000 1.345 51 W CB -1.329 28.137 29.460 0.009 0.000 1.118 51 W HN -0.161 nan 8.180 nan 0.000 0.629 52 I N 1.782 122.225 120.570 -0.212 0.000 3.428 52 I HA -0.056 4.115 4.170 0.001 0.000 0.286 52 I C 1.894 178.104 176.117 0.154 0.000 1.287 52 I CA 0.762 62.015 61.300 -0.078 0.000 1.396 52 I CB -0.480 37.413 38.000 -0.177 0.000 1.062 52 I HN -0.061 nan 8.210 nan 0.000 0.471 53 E N -0.155 120.135 120.200 0.150 0.000 2.474 53 E HA -0.081 4.270 4.350 0.001 0.000 0.194 53 E C 1.337 178.067 176.600 0.215 0.000 1.041 53 E CA 0.166 56.703 56.400 0.227 0.000 0.874 53 E CB 0.138 29.891 29.700 0.088 0.000 0.914 53 E HN 0.679 nan 8.360 nan 0.000 0.498 54 Q N 0.684 120.583 119.800 0.164 0.000 2.360 54 Q HA 0.100 4.441 4.340 0.001 0.000 0.202 54 Q C 0.011 176.082 176.000 0.118 0.000 0.915 54 Q CA 0.139 56.025 55.803 0.138 0.000 0.943 54 Q CB 0.217 29.029 28.738 0.123 0.000 1.064 54 Q HN -0.006 nan 8.270 nan 0.000 0.511 55 E N 1.835 122.079 120.200 0.073 0.000 2.373 55 E HA 0.269 4.620 4.350 0.001 0.000 0.267 55 E C 0.196 176.890 176.600 0.157 0.000 1.032 55 E CA 0.171 56.549 56.400 -0.037 0.000 0.889 55 E CB 1.034 30.361 29.700 -0.622 0.000 0.984 55 E HN 0.331 nan 8.360 nan 0.000 0.425 56 G N 1.964 110.865 108.800 0.168 0.000 2.557 56 G HA2 0.233 4.194 3.960 0.001 0.000 0.292 56 G HA3 0.233 4.194 3.960 0.001 0.000 0.292 56 G C -1.731 173.370 174.900 0.335 0.000 1.237 56 G CA -1.136 44.108 45.100 0.239 0.000 0.978 56 G HN 0.255 nan 8.290 nan 0.000 0.498 57 P HA -0.101 nan 4.420 nan 0.000 0.219 57 P C 1.769 179.236 177.300 0.279 0.000 1.146 57 P CA 1.303 64.608 63.100 0.342 0.000 0.808 57 P CB 0.219 32.045 31.700 0.210 0.000 0.779 58 E N -0.982 119.342 120.200 0.206 0.000 2.152 58 E HA -0.228 4.123 4.350 0.001 0.000 0.192 58 E C 1.922 178.594 176.600 0.119 0.000 0.983 58 E CA 1.077 57.566 56.400 0.147 0.000 0.818 58 E CB -1.423 28.355 29.700 0.130 0.000 0.758 58 E HN 0.307 nan 8.360 nan 0.000 0.467 59 Y N 0.413 120.698 120.300 -0.025 0.000 2.181 59 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 59 Y C 1.651 177.407 175.900 -0.240 0.000 1.146 59 Y CA 2.015 59.990 58.100 -0.208 0.000 1.164 59 Y CB -0.325 37.890 38.460 -0.407 0.000 0.982 59 Y HN -0.014 nan 8.280 nan 0.000 0.515 60 W N 0.129 121.544 121.300 0.193 0.000 2.576 60 W HA -0.013 4.648 4.660 0.001 0.000 0.275 60 W C 2.024 178.554 176.519 0.019 0.000 1.241 60 W CA 0.454 57.865 57.345 0.110 0.000 1.328 60 W CB -0.228 29.331 29.460 0.166 0.000 1.092 60 W HN -0.041 nan 8.180 nan 0.000 0.586 61 D N 0.099 120.634 120.400 0.225 0.000 2.106 61 D HA -0.172 4.469 4.640 0.001 0.000 0.191 61 D C 2.378 178.684 176.300 0.009 0.000 0.997 61 D CA 2.028 56.092 54.000 0.105 0.000 0.834 61 D CB -1.086 39.768 40.800 0.090 0.000 0.956 61 D HN 0.215 nan 8.370 nan 0.000 0.448 62 G N 0.769 109.531 108.800 -0.064 0.000 2.404 62 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 62 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 62 G C 1.527 176.298 174.900 -0.215 0.000 1.174 62 G CA 0.467 45.479 45.100 -0.147 0.000 0.780 62 G HN 0.140 nan 8.290 nan 0.000 0.537 63 E N 0.456 120.472 120.200 -0.308 0.000 2.152 63 E HA -0.050 4.301 4.350 0.001 0.000 0.192 63 E C 2.742 179.251 176.600 -0.152 0.000 0.983 63 E CA 1.012 57.227 56.400 -0.308 0.000 0.818 63 E CB -0.641 28.807 29.700 -0.419 0.000 0.758 63 E HN 0.320 nan 8.360 nan 0.000 0.467 64 T N 1.173 115.704 114.554 -0.039 0.000 2.737 64 T HA -0.140 4.210 4.350 0.001 0.000 0.265 64 T C 1.930 176.568 174.700 -0.104 0.000 1.038 64 T CA 1.317 63.411 62.100 -0.009 0.000 1.144 64 T CB -0.066 68.862 68.868 0.099 0.000 0.866 64 T HN 0.160 nan 8.240 nan 0.000 0.434 65 R N 1.229 121.677 120.500 -0.087 0.000 2.094 65 R HA -0.140 4.201 4.340 0.001 0.000 0.239 65 R C 2.300 178.510 176.300 -0.150 0.000 1.137 65 R CA 1.705 57.745 56.100 -0.101 0.000 0.943 65 R CB -0.116 30.137 30.300 -0.078 0.000 0.850 65 R HN 0.310 nan 8.270 nan 0.000 0.433 66 K N -0.263 120.028 120.400 -0.182 0.000 2.057 66 K HA -0.096 4.225 4.320 0.001 0.000 0.206 66 K C 2.026 178.456 176.600 -0.285 0.000 1.050 66 K CA 1.343 57.507 56.287 -0.206 0.000 0.935 66 K CB -0.199 32.142 32.500 -0.264 0.000 0.715 66 K HN 0.097 nan 8.250 nan 0.000 0.439 67 V N 1.710 121.407 119.914 -0.362 0.000 2.548 67 V HA -0.194 3.927 4.120 0.001 0.000 0.249 67 V C 1.804 177.637 176.094 -0.436 0.000 1.055 67 V CA 1.626 63.691 62.300 -0.391 0.000 1.065 67 V CB -0.169 31.468 31.823 -0.309 0.000 0.681 67 V HN 0.247 nan 8.190 nan 0.000 0.462 68 K N -0.073 120.049 120.400 -0.464 0.000 2.097 68 K HA -0.073 4.248 4.320 0.001 0.000 0.205 68 K C 2.202 178.611 176.600 -0.318 0.000 1.050 68 K CA 1.392 57.422 56.287 -0.428 0.000 0.938 68 K CB -0.321 32.021 32.500 -0.264 0.000 0.718 68 K HN 0.544 nan 8.250 nan 0.000 0.442 69 A N 0.881 123.571 122.820 -0.216 0.000 1.897 69 A HA -0.160 4.160 4.320 0.001 0.000 0.215 69 A C 1.634 179.111 177.584 -0.178 0.000 1.181 69 A CA 1.332 53.273 52.037 -0.159 0.000 0.620 69 A CB -0.711 18.227 19.000 -0.103 0.000 0.821 69 A HN 0.237 nan 8.150 nan 0.000 0.443 70 H N 0.860 119.710 119.070 -0.367 0.000 2.325 70 H HA -0.184 4.373 4.556 0.001 0.000 0.293 70 H C 2.709 177.644 175.328 -0.655 0.000 1.106 70 H CA 2.235 58.000 56.048 -0.471 0.000 1.247 70 H CB -0.399 29.088 29.762 -0.459 0.000 1.359 70 H HN 0.649 nan 8.280 nan 0.000 0.488 71 S N -0.225 115.005 115.700 -0.783 0.000 2.402 71 S HA -0.156 4.315 4.470 0.001 0.000 0.229 71 S C 1.922 176.241 174.600 -0.468 0.000 1.021 71 S CA 0.950 58.441 58.200 -1.181 0.000 0.974 71 S CB 0.059 62.495 63.200 -1.275 0.000 0.800 71 S HN 0.339 nan 8.310 nan 0.000 0.484 72 Q N 1.025 120.645 119.800 -0.300 0.000 2.096 72 Q HA 0.011 4.352 4.340 0.001 0.000 0.197 72 Q C 2.396 178.345 176.000 -0.085 0.000 0.964 72 Q CA 1.747 57.461 55.803 -0.150 0.000 0.838 72 Q CB -1.300 27.363 28.738 -0.126 0.000 0.906 72 Q HN 0.653 nan 8.270 nan 0.000 0.444 73 T N 0.683 115.177 114.554 -0.101 0.000 2.699 73 T HA -0.175 4.176 4.350 0.001 0.000 0.268 73 T C 1.670 176.432 174.700 0.104 0.000 1.036 73 T CA 1.419 63.502 62.100 -0.028 0.000 1.147 73 T CB -0.334 68.482 68.868 -0.087 0.000 0.862 73 T HN 0.455 nan 8.240 nan 0.000 0.446 74 H N 0.279 119.319 119.070 -0.050 0.000 2.326 74 H HA 0.008 4.564 4.556 0.002 0.000 0.301 74 H C 2.799 178.167 175.328 0.067 0.000 1.081 74 H CA 1.203 57.299 56.048 0.079 0.000 1.334 74 H CB 0.034 29.890 29.762 0.157 0.000 1.385 74 H HN 0.190 nan 8.280 nan 0.000 0.504 75 R N 1.094 121.679 120.500 0.141 0.000 2.096 75 R HA -0.147 4.194 4.340 0.001 0.000 0.240 75 R C 2.212 178.536 176.300 0.041 0.000 1.139 75 R CA 1.824 57.972 56.100 0.080 0.000 0.952 75 R CB -0.407 29.912 30.300 0.032 0.000 0.854 75 R HN 0.082 nan 8.270 nan 0.000 0.436 76 V N 1.656 121.581 119.914 0.018 0.000 2.407 76 V HA -0.233 3.888 4.120 0.001 0.000 0.248 76 V C 1.765 177.835 176.094 -0.039 0.000 1.055 76 V CA 2.134 64.425 62.300 -0.014 0.000 1.049 76 V CB -0.548 31.264 31.823 -0.019 0.000 0.662 76 V HN 0.389 nan 8.190 nan 0.000 0.455 77 D N 0.005 120.400 120.400 -0.009 0.000 2.117 77 D HA -0.105 4.535 4.640 0.001 0.000 0.198 77 D C 2.138 178.358 176.300 -0.134 0.000 0.982 77 D CA 1.065 55.030 54.000 -0.058 0.000 0.828 77 D CB -0.254 40.576 40.800 0.050 0.000 0.967 77 D HN 0.332 nan 8.370 nan 0.000 0.464 78 L N 0.509 121.708 121.223 -0.041 0.000 2.042 78 L HA -0.102 4.239 4.340 0.001 0.000 0.210 78 L C 2.525 179.355 176.870 -0.067 0.000 1.076 78 L CA 1.476 56.311 54.840 -0.008 0.000 0.749 78 L CB -0.612 41.502 42.059 0.092 0.000 0.893 78 L HN 0.098 nan 8.230 nan 0.000 0.432 79 G N -1.147 107.611 108.800 -0.070 0.000 2.421 79 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 79 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 79 G C 1.571 176.353 174.900 -0.197 0.000 1.171 79 G CA 1.272 46.315 45.100 -0.096 0.000 0.775 79 G HN 0.286 nan 8.290 nan 0.000 0.543 80 T N 1.212 115.598 114.554 -0.281 0.000 2.708 80 T HA -0.065 4.286 4.350 0.001 0.000 0.266 80 T C 2.350 176.579 174.700 -0.785 0.000 1.037 80 T CA 0.973 62.767 62.100 -0.510 0.000 1.146 80 T CB -0.198 68.357 68.868 -0.522 0.000 0.865 80 T HN 0.049 nan 8.240 nan 0.000 0.435 81 L N 0.861 121.692 121.223 -0.654 0.000 2.093 81 L HA 0.088 4.429 4.340 0.001 0.000 0.208 81 L C 2.554 179.229 176.870 -0.324 0.000 1.085 81 L CA 1.396 55.859 54.840 -0.628 0.000 0.755 81 L CB -0.649 40.861 42.059 -0.915 0.000 0.904 81 L HN 0.140 nan 8.230 nan 0.000 0.435 82 R N -0.444 119.902 120.500 -0.256 0.000 2.091 82 R HA -0.170 4.171 4.340 0.001 0.000 0.238 82 R C 2.188 178.455 176.300 -0.054 0.000 1.136 82 R CA 1.574 57.605 56.100 -0.115 0.000 0.959 82 R CB -0.662 29.576 30.300 -0.104 0.000 0.856 82 R HN 0.428 nan 8.270 nan 0.000 0.437 83 G N 0.129 108.859 108.800 -0.117 0.000 2.480 83 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 83 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 83 G C 0.998 175.914 174.900 0.026 0.000 1.200 83 G CA 0.863 45.927 45.100 -0.060 0.000 0.782 83 G HN 0.299 nan 8.290 nan 0.000 0.554 84 Y N 0.164 120.356 120.300 -0.181 0.000 2.096 84 Y HA -0.196 4.355 4.550 0.001 0.000 0.276 84 Y C 2.400 178.115 175.900 -0.308 0.000 1.209 84 Y CA 0.917 58.832 58.100 -0.309 0.000 1.137 84 Y CB -1.070 37.087 38.460 -0.506 0.000 0.956 84 Y HN 0.339 nan 8.280 nan 0.000 0.506 85 Y N -0.614 119.740 120.300 0.090 0.000 2.457 85 Y HA 0.143 4.693 4.550 0.001 0.000 0.263 85 Y C 0.977 176.903 175.900 0.043 0.000 1.164 85 Y CA -0.310 57.827 58.100 0.061 0.000 1.274 85 Y CB -0.346 38.154 38.460 0.067 0.000 1.097 85 Y HN 0.108 nan 8.280 nan 0.000 0.523 86 N N 1.864 120.646 118.700 0.136 0.000 2.725 86 N HA -0.230 4.511 4.740 0.001 0.000 0.251 86 N C -0.808 174.760 175.510 0.097 0.000 1.031 86 N CA 0.690 53.795 53.050 0.091 0.000 0.720 86 N CB -0.867 37.666 38.487 0.077 0.000 0.930 86 N HN 0.525 nan 8.380 nan 0.000 0.543 87 Q N -0.208 119.648 119.800 0.094 0.000 2.226 87 Q HA 0.440 4.781 4.340 0.001 0.000 0.256 87 Q C 0.607 176.654 176.000 0.078 0.000 0.962 87 Q CA -0.628 55.230 55.803 0.092 0.000 0.887 87 Q CB 1.210 29.991 28.738 0.071 0.000 1.282 87 Q HN 0.440 nan 8.270 nan 0.000 0.449 88 S N 0.514 116.272 115.700 0.097 0.000 2.596 88 S HA 0.012 4.483 4.470 0.001 0.000 0.260 88 S C 0.359 175.018 174.600 0.099 0.000 1.336 88 S CA -0.368 57.881 58.200 0.082 0.000 0.993 88 S CB 0.474 63.718 63.200 0.073 0.000 0.923 88 S HN 0.663 nan 8.310 nan 0.000 0.567 89 E N 0.264 120.508 120.200 0.073 0.000 2.445 89 E HA 0.207 4.557 4.350 0.001 0.000 0.189 89 E C 1.356 178.004 176.600 0.081 0.000 1.069 89 E CA 0.347 56.792 56.400 0.075 0.000 0.871 89 E CB -0.152 29.576 29.700 0.048 0.000 0.991 89 E HN 0.716 nan 8.360 nan 0.000 0.481 90 A N 1.276 124.146 122.820 0.083 0.000 2.014 90 A HA 0.244 4.565 4.320 0.001 0.000 0.210 90 A C 1.400 179.007 177.584 0.038 0.000 1.188 90 A CA 0.498 52.567 52.037 0.053 0.000 0.731 90 A CB 0.163 19.187 19.000 0.040 0.000 0.858 90 A HN 0.243 nan 8.150 nan 0.000 0.464 91 G N -0.334 108.498 108.800 0.053 0.000 2.425 91 G HA2 0.462 4.423 3.960 0.001 0.000 0.302 91 G HA3 0.462 4.423 3.960 0.001 0.000 0.302 91 G C -0.330 174.513 174.900 -0.095 0.000 1.159 91 G CA -0.133 44.928 45.100 -0.065 0.000 0.865 91 G HN 0.134 nan 8.290 nan 0.000 0.515 92 S N 0.568 116.159 115.700 -0.182 0.000 2.565 92 S HA 0.388 4.859 4.470 0.001 0.000 0.274 92 S C -0.284 174.086 174.600 -0.385 0.000 1.309 92 S CA -0.310 57.801 58.200 -0.147 0.000 1.043 92 S CB 0.350 63.498 63.200 -0.086 0.000 0.939 92 S HN 0.560 nan 8.310 nan 0.000 0.504 93 H N 0.495 119.553 119.070 -0.020 0.000 2.894 93 H HA 0.505 5.061 4.556 0.001 0.000 0.368 93 H C -0.694 174.594 175.328 -0.066 0.000 1.181 93 H CA -0.620 55.371 56.048 -0.095 0.000 1.146 93 H CB 1.985 31.714 29.762 -0.056 0.000 1.839 93 H HN 0.445 nan 8.280 nan 0.000 0.557 94 T N 1.874 116.405 114.554 -0.039 0.000 2.861 94 T HA 0.384 4.735 4.350 0.001 0.000 0.287 94 T C -0.112 174.588 174.700 0.001 0.000 1.003 94 T CA -0.808 61.291 62.100 -0.002 0.000 0.977 94 T CB 1.587 70.436 68.868 -0.032 0.000 0.996 94 T HN 0.451 nan 8.240 nan 0.000 0.448 95 V N 1.421 121.382 119.914 0.079 0.000 2.581 95 V HA 0.764 4.885 4.120 0.001 0.000 0.303 95 V C -0.894 175.261 176.094 0.102 0.000 1.041 95 V CA -0.922 61.369 62.300 -0.014 0.000 0.907 95 V CB 1.650 33.392 31.823 -0.136 0.000 0.994 95 V HN 0.871 nan 8.190 nan 0.000 0.442 96 Q N 2.664 122.517 119.800 0.089 0.000 2.356 96 Q HA 0.642 4.983 4.340 0.001 0.000 0.270 96 Q C -0.981 175.302 176.000 0.471 0.000 1.058 96 Q CA -0.626 55.356 55.803 0.298 0.000 0.802 96 Q CB 3.284 32.153 28.738 0.218 0.000 1.303 96 Q HN 0.827 nan 8.270 nan 0.000 0.444 97 R N 2.477 123.363 120.500 0.644 0.000 2.561 97 R HA 0.567 4.908 4.340 0.001 0.000 0.297 97 R C -1.512 175.077 176.300 0.481 0.000 0.969 97 R CA -0.551 55.926 56.100 0.627 0.000 0.879 97 R CB 1.532 32.230 30.300 0.663 0.000 1.178 97 R HN 0.561 nan 8.270 nan 0.000 0.445 98 M N 5.340 125.084 119.600 0.240 0.000 2.395 98 M HA 0.361 4.842 4.480 0.001 0.000 0.307 98 M C -1.954 174.440 176.300 0.156 0.000 1.091 98 M CA -0.674 54.612 55.300 -0.023 0.000 0.919 98 M CB 1.761 34.154 32.600 -0.346 0.000 1.662 98 M HN 0.717 nan 8.290 nan 0.000 0.440 99 Y N 1.533 121.993 120.300 0.267 0.000 2.615 99 Y HA 0.942 5.493 4.550 0.001 0.000 0.341 99 Y C -0.542 175.608 175.900 0.417 0.000 1.089 99 Y CA -0.563 57.768 58.100 0.386 0.000 1.049 99 Y CB 1.138 39.847 38.460 0.415 0.000 1.296 99 Y HN 0.932 nan 8.280 nan 0.000 0.470 100 G N -0.686 108.420 108.800 0.510 0.000 2.327 100 G HA2 0.471 4.431 3.960 0.001 0.000 0.291 100 G HA3 0.471 4.431 3.960 0.001 0.000 0.291 100 G C -1.802 172.840 174.900 -0.430 0.000 1.290 100 G CA -0.463 44.794 45.100 0.261 0.000 0.857 100 G HN 1.680 nan 8.290 nan 0.000 0.520 101 c N -0.504 117.985 118.600 -0.185 0.000 2.686 101 c HA 0.831 5.401 4.570 0.001 0.000 0.318 101 c C -1.201 172.879 174.090 -0.016 0.000 1.160 101 c CA -1.323 54.887 56.329 -0.197 0.000 1.396 101 c CB 1.444 43.957 42.510 0.005 0.000 1.924 101 c HN 0.700 nan 8.230 nan 0.000 0.471 102 D N 1.868 122.243 120.400 -0.043 0.000 2.175 102 D HA 0.605 5.246 4.640 0.001 0.000 0.248 102 D C 0.212 176.453 176.300 -0.098 0.000 1.047 102 D CA -0.029 53.971 54.000 0.001 0.000 0.883 102 D CB 2.068 42.892 40.800 0.041 0.000 1.180 102 D HN 0.894 nan 8.370 nan 0.000 0.438 103 V N -1.370 118.532 119.914 -0.020 0.000 2.960 103 V HA 0.939 5.060 4.120 0.001 0.000 0.315 103 V C 0.596 176.721 176.094 0.052 0.000 1.087 103 V CA -0.807 61.496 62.300 0.005 0.000 0.982 103 V CB 1.539 33.389 31.823 0.045 0.000 1.039 103 V HN 0.498 nan 8.190 nan 0.000 0.437 104 G N 0.860 109.709 108.800 0.080 0.000 2.508 104 G HA2 0.387 4.348 3.960 0.001 0.000 0.278 104 G HA3 0.387 4.348 3.960 0.001 0.000 0.278 104 G C 0.778 175.803 174.900 0.208 0.000 1.389 104 G CA 0.152 45.307 45.100 0.092 0.000 1.050 104 G HN 0.929 nan 8.290 nan 0.000 0.522 105 S N 0.228 116.020 115.700 0.154 0.000 2.419 105 S HA -0.113 4.358 4.470 0.001 0.000 0.233 105 S C 1.775 176.505 174.600 0.216 0.000 1.016 105 S CA 1.622 59.939 58.200 0.195 0.000 0.974 105 S CB -0.179 63.071 63.200 0.082 0.000 0.786 105 S HN 0.749 nan 8.310 nan 0.000 0.492 106 D N -1.602 118.898 120.400 0.166 0.000 2.340 106 D HA -0.054 4.586 4.640 0.001 0.000 0.220 106 D C -0.086 176.367 176.300 0.257 0.000 1.039 106 D CA -0.079 53.976 54.000 0.091 0.000 0.866 106 D CB -0.355 40.477 40.800 0.054 0.000 0.913 106 D HN 0.360 nan 8.370 nan 0.000 0.523 107 W N 0.620 121.951 121.300 0.052 0.000 2.279 107 W HA -0.225 4.436 4.660 0.001 0.000 0.275 107 W C -0.254 176.290 176.519 0.043 0.000 1.083 107 W CA -0.615 56.759 57.345 0.048 0.000 0.504 107 W CB -2.229 27.237 29.460 0.010 0.000 2.112 107 W HN 0.051 nan 8.180 nan 0.000 1.261 108 R N 0.432 121.077 120.500 0.241 0.000 2.459 108 R HA 0.385 4.726 4.340 0.001 0.000 0.281 108 R C 0.329 176.728 176.300 0.165 0.000 1.050 108 R CA -1.027 55.181 56.100 0.181 0.000 1.055 108 R CB 0.386 30.771 30.300 0.142 0.000 1.045 108 R HN -0.105 nan 8.270 nan 0.000 0.495 109 F N 2.217 122.191 119.950 0.041 0.000 2.604 109 F HA -0.157 4.371 4.527 0.001 0.000 0.393 109 F C 0.684 176.503 175.800 0.032 0.000 1.043 109 F CA 0.412 58.425 58.000 0.021 0.000 1.227 109 F CB 0.457 39.457 39.000 -0.001 0.000 1.016 109 F HN 0.403 nan 8.300 nan 0.000 0.556 110 L N 5.899 126.698 121.223 -0.708 0.000 2.526 110 L HA 0.381 4.722 4.340 0.001 0.000 0.210 110 L C 0.094 176.473 176.870 -0.819 0.000 1.048 110 L CA 0.751 55.275 54.840 -0.526 0.000 0.852 110 L CB -0.160 41.756 42.059 -0.238 0.000 1.128 110 L HN 0.787 nan 8.230 nan 0.000 0.482 111 R N -2.077 117.766 120.500 -1.095 0.000 2.712 111 R HA 0.650 4.990 4.340 0.001 0.000 0.272 111 R C -0.993 175.041 176.300 -0.444 0.000 1.032 111 R CA -0.506 55.171 56.100 -0.705 0.000 0.874 111 R CB 0.578 30.792 30.300 -0.144 0.000 1.256 111 R HN -0.021 nan 8.270 nan 0.000 0.468 112 G N 0.106 108.901 108.800 -0.008 0.000 2.766 112 G HA2 0.750 4.711 3.960 0.001 0.000 0.288 112 G HA3 0.750 4.711 3.960 0.001 0.000 0.288 112 G C -1.909 172.974 174.900 -0.028 0.000 1.408 112 G CA -0.925 44.045 45.100 -0.217 0.000 0.852 112 G HN 0.611 nan 8.290 nan 0.000 0.487 113 Y N -1.773 118.675 120.300 0.247 0.000 2.592 113 Y HA 0.752 5.303 4.550 0.002 0.000 0.334 113 Y C -1.004 175.115 175.900 0.365 0.000 1.136 113 Y CA -1.433 56.811 58.100 0.240 0.000 1.042 113 Y CB 1.952 40.520 38.460 0.180 0.000 1.325 113 Y HN 0.718 nan 8.280 nan 0.000 0.457 114 H N 2.015 121.336 119.070 0.418 0.000 3.198 114 H HA 0.368 4.925 4.556 0.001 0.000 0.317 114 H C -1.852 173.762 175.328 0.476 0.000 1.178 114 H CA -0.428 55.891 56.048 0.451 0.000 1.609 114 H CB 1.141 31.108 29.762 0.341 0.000 1.819 114 H HN 1.012 nan 8.280 nan 0.000 0.533 115 Q N 3.010 122.968 119.800 0.263 0.000 2.257 115 Q HA 0.395 4.736 4.340 0.001 0.000 0.262 115 Q C -1.422 174.803 176.000 0.376 0.000 0.997 115 Q CA -1.014 54.991 55.803 0.337 0.000 0.873 115 Q CB 2.780 31.677 28.738 0.263 0.000 1.312 115 Q HN 0.412 nan 8.270 nan 0.000 0.450 116 Y N 0.040 120.512 120.300 0.287 0.000 2.470 116 Y HA 0.670 5.220 4.550 0.002 0.000 0.341 116 Y C -1.622 174.462 175.900 0.306 0.000 1.021 116 Y CA -1.160 57.116 58.100 0.294 0.000 1.025 116 Y CB 1.922 40.627 38.460 0.409 0.000 1.266 116 Y HN 0.751 nan 8.280 nan 0.000 0.448 117 A N 4.456 127.238 122.820 -0.063 0.000 2.449 117 A HA 0.679 5.000 4.320 0.001 0.000 0.302 117 A C -2.608 174.891 177.584 -0.143 0.000 1.048 117 A CA -0.607 51.428 52.037 -0.003 0.000 0.708 117 A CB 1.307 20.355 19.000 0.081 0.000 1.274 117 A HN 0.626 nan 8.150 nan 0.000 0.410 118 Y N 1.432 121.630 120.300 -0.170 0.000 2.331 118 Y HA 0.428 4.979 4.550 0.001 0.000 0.334 118 Y C -0.079 175.762 175.900 -0.098 0.000 0.960 118 Y CA -0.835 57.142 58.100 -0.204 0.000 1.130 118 Y CB 1.175 39.489 38.460 -0.242 0.000 1.164 118 Y HN 0.892 nan 8.280 nan 0.000 0.458 119 D N 4.515 124.589 120.400 -0.544 0.000 2.737 119 D HA -0.200 4.441 4.640 0.001 0.000 0.233 119 D C 1.144 177.334 176.300 -0.184 0.000 1.155 119 D CA 2.057 55.815 54.000 -0.405 0.000 0.667 119 D CB -1.095 39.387 40.800 -0.531 0.000 1.060 119 D HN 1.239 nan 8.370 nan 0.000 0.427 120 G N -1.424 107.318 108.800 -0.097 0.000 2.157 120 G HA2 -0.303 3.658 3.960 0.001 0.000 0.248 120 G HA3 -0.303 3.658 3.960 0.001 0.000 0.248 120 G C 0.176 175.075 174.900 -0.001 0.000 0.979 120 G CA 0.464 45.544 45.100 -0.033 0.000 0.650 120 G HN 0.337 nan 8.290 nan 0.000 0.529 121 K N 0.853 121.260 120.400 0.012 0.000 2.318 121 K HA 0.455 4.776 4.320 0.001 0.000 0.249 121 K C -0.452 176.215 176.600 0.111 0.000 0.942 121 K CA -1.051 55.267 56.287 0.053 0.000 0.808 121 K CB 1.215 33.740 32.500 0.042 0.000 1.189 121 K HN 0.070 nan 8.250 nan 0.000 0.428 122 D N 1.433 121.904 120.400 0.118 0.000 2.648 122 D HA -0.148 4.493 4.640 0.001 0.000 0.229 122 D C 0.444 176.878 176.300 0.223 0.000 1.119 122 D CA 0.793 54.887 54.000 0.158 0.000 0.850 122 D CB 0.270 41.143 40.800 0.122 0.000 1.169 122 D HN 0.468 nan 8.370 nan 0.000 0.489 123 Y N 2.631 122.994 120.300 0.106 0.000 2.687 123 Y HA 0.401 4.952 4.550 0.001 0.000 0.246 123 Y C 0.298 176.264 175.900 0.110 0.000 1.061 123 Y CA 0.071 58.230 58.100 0.099 0.000 1.400 123 Y CB 0.569 39.052 38.460 0.038 0.000 1.325 123 Y HN 0.435 nan 8.280 nan 0.000 0.498 124 I N 0.680 121.406 120.570 0.259 0.000 2.827 124 I HA 0.661 4.831 4.170 0.001 0.000 0.298 124 I C -1.861 174.545 176.117 0.481 0.000 1.235 124 I CA -1.026 60.397 61.300 0.206 0.000 1.021 124 I CB 2.056 40.050 38.000 -0.011 0.000 1.259 124 I HN 0.204 nan 8.210 nan 0.000 0.427 125 A N 6.346 129.476 122.820 0.517 0.000 2.455 125 A HA 0.616 4.937 4.320 0.001 0.000 0.300 125 A C -1.601 176.318 177.584 0.558 0.000 1.040 125 A CA -0.528 51.840 52.037 0.552 0.000 0.697 125 A CB 1.585 20.790 19.000 0.342 0.000 1.265 125 A HN 0.632 nan 8.150 nan 0.000 0.407 126 L N 1.992 123.469 121.223 0.425 0.000 2.462 126 L HA 0.244 4.584 4.340 0.001 0.000 0.272 126 L C 0.522 177.387 176.870 -0.009 0.000 1.166 126 L CA 0.753 55.510 54.840 -0.138 0.000 0.880 126 L CB 0.015 41.937 42.059 -0.229 0.000 1.142 126 L HN 0.701 nan 8.230 nan 0.000 0.473 127 K N 3.195 123.534 120.400 -0.102 0.000 2.138 127 K HA 0.037 4.358 4.320 0.001 0.000 0.251 127 K C 0.875 177.478 176.600 0.004 0.000 1.015 127 K CA -0.080 56.202 56.287 -0.010 0.000 0.917 127 K CB 0.726 33.215 32.500 -0.020 0.000 1.021 127 K HN 0.701 nan 8.250 nan 0.000 0.485 128 E N 1.275 121.503 120.200 0.047 0.000 2.160 128 E HA -0.249 4.102 4.350 0.001 0.000 0.195 128 E C 0.991 177.629 176.600 0.063 0.000 0.991 128 E CA 2.029 58.474 56.400 0.074 0.000 0.810 128 E CB 0.078 29.820 29.700 0.069 0.000 0.742 128 E HN 0.613 nan 8.360 nan 0.000 0.466 129 D N 0.203 120.617 120.400 0.023 0.000 2.363 129 D HA -0.151 4.490 4.640 0.001 0.000 0.220 129 D C 1.068 177.354 176.300 -0.022 0.000 0.994 129 D CA 0.407 54.415 54.000 0.013 0.000 0.890 129 D CB -0.234 40.566 40.800 -0.000 0.000 0.906 129 D HN 0.435 nan 8.370 nan 0.000 0.530 130 L N -1.597 119.588 121.223 -0.062 0.000 4.429 130 L HA -0.288 4.053 4.340 0.001 0.000 0.422 130 L C 1.048 177.814 176.870 -0.174 0.000 1.149 130 L CA 0.576 55.345 54.840 -0.119 0.000 0.972 130 L CB -1.444 40.587 42.059 -0.047 0.000 2.059 130 L HN 0.197 nan 8.230 nan 0.000 0.870 131 R N -0.891 119.505 120.500 -0.173 0.000 2.487 131 R HA 0.210 4.551 4.340 0.001 0.000 0.272 131 R C 0.538 176.735 176.300 -0.172 0.000 0.928 131 R CA 0.782 56.803 56.100 -0.132 0.000 1.077 131 R CB 1.103 31.372 30.300 -0.053 0.000 1.265 131 R HN 0.480 nan 8.270 nan 0.000 0.537 132 S N -1.465 114.055 115.700 -0.299 0.000 2.671 132 S HA 0.561 5.032 4.470 0.001 0.000 0.277 132 S C -1.590 172.781 174.600 -0.381 0.000 1.165 132 S CA -0.983 57.083 58.200 -0.224 0.000 0.822 132 S CB 1.416 64.591 63.200 -0.042 0.000 1.150 132 S HN 0.182 nan 8.310 nan 0.000 0.479 133 W N 0.135 121.471 121.300 0.061 0.000 2.844 133 W HA 0.613 5.273 4.660 0.001 0.000 0.340 133 W C -0.677 175.862 176.519 0.033 0.000 1.093 133 W CA -0.544 56.843 57.345 0.070 0.000 1.212 133 W CB 2.375 31.870 29.460 0.058 0.000 1.422 133 W HN 0.611 nan 8.180 nan 0.000 0.515 134 T N 2.653 117.394 114.554 0.312 0.000 2.770 134 T HA 0.633 4.984 4.350 0.001 0.000 0.297 134 T C -0.363 174.408 174.700 0.118 0.000 0.997 134 T CA -0.386 61.817 62.100 0.172 0.000 0.949 134 T CB 0.574 69.527 68.868 0.141 0.000 0.941 134 T HN 0.461 nan 8.240 nan 0.000 0.457 135 A N 2.133 124.959 122.820 0.009 0.000 2.303 135 A HA 0.786 5.107 4.320 0.001 0.000 0.320 135 A C 1.104 178.623 177.584 -0.108 0.000 1.192 135 A CA -0.684 51.279 52.037 -0.124 0.000 0.821 135 A CB 0.853 19.711 19.000 -0.236 0.000 1.188 135 A HN 0.892 nan 8.150 nan 0.000 0.492 136 A N 2.066 124.813 122.820 -0.122 0.000 1.984 136 A HA 0.377 4.698 4.320 0.001 0.000 0.214 136 A C 0.705 178.262 177.584 -0.044 0.000 1.173 136 A CA 1.650 53.661 52.037 -0.043 0.000 0.673 136 A CB -0.191 18.815 19.000 0.010 0.000 0.830 136 A HN 0.908 nan 8.150 nan 0.000 0.453 137 D N -4.050 116.293 120.400 -0.095 0.000 2.895 137 D HA 0.348 4.989 4.640 0.001 0.000 0.320 137 D C 0.462 176.669 176.300 -0.155 0.000 1.249 137 D CA -0.616 53.345 54.000 -0.066 0.000 0.997 137 D CB -0.099 40.725 40.800 0.040 0.000 1.430 137 D HN -0.179 nan 8.370 nan 0.000 0.558 138 M N -0.058 119.461 119.600 -0.135 0.000 2.288 138 M HA 0.221 4.702 4.480 0.001 0.000 0.266 138 M C 1.997 178.111 176.300 -0.310 0.000 1.072 138 M CA 1.313 56.501 55.300 -0.187 0.000 1.132 138 M CB -1.515 31.005 32.600 -0.133 0.000 1.386 138 M HN 0.668 nan 8.290 nan 0.000 0.432 139 A N 0.616 123.217 122.820 -0.365 0.000 1.865 139 A HA -0.082 4.239 4.320 0.001 0.000 0.217 139 A C 2.416 179.688 177.584 -0.519 0.000 1.191 139 A CA 2.418 54.120 52.037 -0.558 0.000 0.623 139 A CB -1.049 17.563 19.000 -0.648 0.000 0.826 139 A HN 0.460 nan 8.150 nan 0.000 0.444 140 A N -1.314 121.155 122.820 -0.584 0.000 2.019 140 A HA -0.158 4.163 4.320 0.001 0.000 0.219 140 A C 2.104 179.313 177.584 -0.625 0.000 1.164 140 A CA 2.066 53.522 52.037 -0.967 0.000 0.644 140 A CB -0.430 17.950 19.000 -1.033 0.000 0.805 140 A HN 0.571 nan 8.150 nan 0.000 0.449 141 Q N -0.452 119.071 119.800 -0.462 0.000 2.172 141 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 141 Q C 1.910 177.641 176.000 -0.448 0.000 0.964 141 Q CA 2.240 57.786 55.803 -0.428 0.000 0.855 141 Q CB -0.729 27.830 28.738 -0.298 0.000 0.918 141 Q HN 0.534 nan 8.270 nan 0.000 0.444 142 T N -0.407 113.918 114.554 -0.382 0.000 2.777 142 T HA -0.110 4.240 4.350 0.001 0.000 0.266 142 T C 1.612 176.126 174.700 -0.309 0.000 1.040 142 T CA 1.699 63.622 62.100 -0.295 0.000 1.141 142 T CB -0.467 68.105 68.868 -0.494 0.000 0.868 142 T HN 0.396 nan 8.240 nan 0.000 0.444 143 T N 1.643 115.945 114.554 -0.420 0.000 2.746 143 T HA -0.099 4.252 4.350 0.001 0.000 0.267 143 T C 1.950 176.158 174.700 -0.820 0.000 1.039 143 T CA 1.298 63.038 62.100 -0.600 0.000 1.142 143 T CB -0.168 68.307 68.868 -0.655 0.000 0.866 143 T HN 0.421 nan 8.240 nan 0.000 0.444 144 K N 0.120 120.098 120.400 -0.704 0.000 2.032 144 K HA -0.203 4.118 4.320 0.001 0.000 0.209 144 K C 2.241 178.601 176.600 -0.400 0.000 1.048 144 K CA 1.417 57.319 56.287 -0.641 0.000 0.927 144 K CB -0.149 32.044 32.500 -0.512 0.000 0.712 144 K HN 0.396 nan 8.250 nan 0.000 0.441 145 H N 0.969 119.900 119.070 -0.231 0.000 2.319 145 H HA -0.090 4.467 4.556 0.001 0.000 0.299 145 H C 2.042 177.306 175.328 -0.106 0.000 1.092 145 H CA 1.551 57.517 56.048 -0.136 0.000 1.302 145 H CB -0.092 29.592 29.762 -0.129 0.000 1.373 145 H HN 0.251 nan 8.280 nan 0.000 0.497 146 K N -0.133 120.264 120.400 -0.005 0.000 2.015 146 K HA -0.212 4.109 4.320 0.001 0.000 0.216 146 K C 2.166 178.849 176.600 0.138 0.000 1.052 146 K CA 1.699 58.009 56.287 0.038 0.000 0.937 146 K CB -0.216 32.297 32.500 0.021 0.000 0.719 146 K HN 0.290 nan 8.250 nan 0.000 0.446 147 W N 1.578 122.752 121.300 -0.209 0.000 2.519 147 W HA -0.023 4.638 4.660 0.002 0.000 0.266 147 W C 1.760 178.205 176.519 -0.122 0.000 1.253 147 W CA 0.349 57.548 57.345 -0.244 0.000 1.274 147 W CB -0.518 28.611 29.460 -0.552 0.000 1.114 147 W HN 0.265 nan 8.180 nan 0.000 0.596 148 E N -0.129 120.136 120.200 0.109 0.000 2.072 148 E HA -0.094 4.256 4.350 0.001 0.000 0.190 148 E C 2.323 178.879 176.600 -0.073 0.000 0.982 148 E CA 1.236 57.697 56.400 0.102 0.000 0.803 148 E CB -0.284 29.485 29.700 0.115 0.000 0.755 148 E HN 0.097 nan 8.360 nan 0.000 0.453 149 A N 1.072 123.850 122.820 -0.070 0.000 2.015 149 A HA -0.025 4.295 4.320 0.001 0.000 0.219 149 A C 2.165 179.578 177.584 -0.284 0.000 1.163 149 A CA 1.527 53.467 52.037 -0.161 0.000 0.646 149 A CB -0.198 18.768 19.000 -0.056 0.000 0.806 149 A HN 0.253 nan 8.150 nan 0.000 0.448 150 A N -2.489 120.239 122.820 -0.153 0.000 2.308 150 A HA 0.303 4.624 4.320 0.001 0.000 0.217 150 A C 0.607 178.193 177.584 0.003 0.000 1.216 150 A CA 0.397 52.393 52.037 -0.068 0.000 0.864 150 A CB -0.345 18.650 19.000 -0.007 0.000 0.902 150 A HN 0.580 nan 8.150 nan 0.000 0.499 151 H N -1.679 117.433 119.070 0.071 0.000 2.839 151 H HA -0.138 4.419 4.556 0.001 0.000 0.298 151 H C 1.198 176.552 175.328 0.043 0.000 1.224 151 H CA 0.628 56.716 56.048 0.067 0.000 1.144 151 H CB -2.111 27.668 29.762 0.029 0.000 1.372 151 H HN 0.278 nan 8.280 nan 0.000 0.408 152 V N 0.001 119.990 119.914 0.125 0.000 2.343 152 V HA -0.277 3.844 4.120 0.001 0.000 0.247 152 V C 2.667 178.822 176.094 0.101 0.000 1.051 152 V CA 2.196 64.503 62.300 0.012 0.000 1.036 152 V CB -0.634 31.080 31.823 -0.181 0.000 0.654 152 V HN 0.703 nan 8.190 nan 0.000 0.451 153 A N -0.074 122.908 122.820 0.270 0.000 1.908 153 A HA -0.272 4.049 4.320 0.001 0.000 0.218 153 A C 2.107 179.687 177.584 -0.007 0.000 1.181 153 A CA 2.119 54.203 52.037 0.079 0.000 0.627 153 A CB -0.504 18.490 19.000 -0.011 0.000 0.818 153 A HN 0.578 nan 8.150 nan 0.000 0.445 154 E N -0.041 120.184 120.200 0.041 0.000 2.110 154 E HA -0.198 4.153 4.350 0.001 0.000 0.193 154 E C 2.251 178.837 176.600 -0.024 0.000 0.988 154 E CA 1.622 58.024 56.400 0.003 0.000 0.804 154 E CB -0.249 29.464 29.700 0.022 0.000 0.745 154 E HN 0.782 nan 8.360 nan 0.000 0.458 155 Q N -0.016 119.768 119.800 -0.026 0.000 2.079 155 Q HA -0.084 4.257 4.340 0.001 0.000 0.200 155 Q C 2.260 178.223 176.000 -0.063 0.000 0.974 155 Q CA 1.005 56.774 55.803 -0.056 0.000 0.840 155 Q CB -0.128 28.554 28.738 -0.094 0.000 0.898 155 Q HN 0.292 nan 8.270 nan 0.000 0.430 156 L N 0.282 121.450 121.223 -0.092 0.000 2.093 156 L HA -0.153 4.188 4.340 0.001 0.000 0.208 156 L C 2.670 179.536 176.870 -0.007 0.000 1.085 156 L CA 1.000 55.790 54.840 -0.084 0.000 0.755 156 L CB -0.365 41.602 42.059 -0.154 0.000 0.904 156 L HN 0.192 nan 8.230 nan 0.000 0.435 157 R N 0.485 120.955 120.500 -0.049 0.000 2.081 157 R HA -0.187 4.154 4.340 0.001 0.000 0.235 157 R C 2.344 178.593 176.300 -0.085 0.000 1.131 157 R CA 1.473 57.528 56.100 -0.074 0.000 0.960 157 R CB -0.234 30.012 30.300 -0.090 0.000 0.856 157 R HN 0.324 nan 8.270 nan 0.000 0.436 158 A N 0.180 122.971 122.820 -0.050 0.000 1.908 158 A HA -0.240 4.081 4.320 0.001 0.000 0.218 158 A C 2.042 179.620 177.584 -0.009 0.000 1.181 158 A CA 1.497 53.508 52.037 -0.043 0.000 0.627 158 A CB -0.943 18.044 19.000 -0.021 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.445 159 Y N 0.320 120.573 120.300 -0.078 0.000 2.181 159 Y HA -0.114 4.437 4.550 0.001 0.000 0.288 159 Y C 1.886 177.778 175.900 -0.015 0.000 1.146 159 Y CA 1.899 59.973 58.100 -0.044 0.000 1.164 159 Y CB -0.262 38.152 38.460 -0.077 0.000 0.982 159 Y HN 0.195 nan 8.280 nan 0.000 0.515 160 L N -0.117 121.062 121.223 -0.073 0.000 2.156 160 L HA -0.113 4.228 4.340 0.001 0.000 0.208 160 L C 2.147 178.925 176.870 -0.152 0.000 1.095 160 L CA 1.435 56.215 54.840 -0.100 0.000 0.770 160 L CB -0.352 41.750 42.059 0.072 0.000 0.914 160 L HN 0.257 nan 8.230 nan 0.000 0.439 161 E N -0.632 119.373 120.200 -0.325 0.000 2.318 161 E HA -0.009 4.342 4.350 0.001 0.000 0.193 161 E C 1.778 178.218 176.600 -0.268 0.000 0.998 161 E CA 0.607 56.663 56.400 -0.573 0.000 0.859 161 E CB 0.224 29.517 29.700 -0.679 0.000 0.812 161 E HN 0.507 nan 8.360 nan 0.000 0.492 162 G N 0.481 109.170 108.800 -0.186 0.000 2.598 162 G HA2 -0.141 3.820 3.960 0.001 0.000 0.225 162 G HA3 -0.141 3.820 3.960 0.001 0.000 0.225 162 G C 1.434 176.288 174.900 -0.078 0.000 1.631 162 G CA 0.674 45.711 45.100 -0.105 0.000 0.821 162 G HN 0.203 nan 8.290 nan 0.000 0.610 163 T N -0.751 113.758 114.554 -0.076 0.000 2.867 163 T HA -0.159 4.191 4.350 0.001 0.000 0.268 163 T C 2.339 177.041 174.700 0.004 0.000 1.057 163 T CA 2.109 64.247 62.100 0.064 0.000 1.136 163 T CB -0.782 68.187 68.868 0.168 0.000 0.874 163 T HN 0.282 nan 8.240 nan 0.000 0.466 164 c N 0.548 118.904 118.600 -0.406 0.000 2.413 164 c HA -0.006 4.565 4.570 0.001 0.000 0.276 164 c C 2.732 176.800 174.090 -0.037 0.000 1.236 164 c CA 1.062 57.207 56.329 -0.306 0.000 1.735 164 c CB -1.308 40.906 42.510 -0.494 0.000 2.031 164 c HN 0.493 nan 8.230 nan 0.000 0.474 165 V N 0.587 120.481 119.914 -0.035 0.000 2.379 165 V HA -0.159 3.962 4.120 0.001 0.000 0.245 165 V C 2.344 178.419 176.094 -0.033 0.000 1.044 165 V CA 2.316 64.621 62.300 0.009 0.000 1.036 165 V CB -0.742 31.122 31.823 0.069 0.000 0.664 165 V HN 0.599 nan 8.190 nan 0.000 0.453 166 E N -1.053 119.127 120.200 -0.034 0.000 2.058 166 E HA -0.268 4.083 4.350 0.001 0.000 0.194 166 E C 1.997 178.462 176.600 -0.225 0.000 0.997 166 E CA 2.012 58.342 56.400 -0.117 0.000 0.801 166 E CB -0.217 29.408 29.700 -0.125 0.000 0.746 166 E HN 0.710 nan 8.360 nan 0.000 0.450 167 W N 0.327 121.481 121.300 -0.244 0.000 2.523 167 W HA 0.022 4.683 4.660 0.001 0.000 0.278 167 W C 2.043 178.122 176.519 -0.733 0.000 1.236 167 W CA -0.053 57.008 57.345 -0.472 0.000 1.306 167 W CB -0.293 28.961 29.460 -0.344 0.000 1.101 167 W HN 0.093 nan 8.180 nan 0.000 0.577 168 L N 1.292 122.426 121.223 -0.148 0.000 2.013 168 L HA -0.212 4.128 4.340 0.001 0.000 0.212 168 L C 2.273 178.936 176.870 -0.345 0.000 1.073 168 L CA 1.973 56.724 54.840 -0.148 0.000 0.753 168 L CB -0.856 41.153 42.059 -0.083 0.000 0.890 168 L HN -0.050 nan 8.230 nan 0.000 0.432 169 R N -0.908 119.383 120.500 -0.349 0.000 2.073 169 R HA -0.179 4.162 4.340 0.001 0.000 0.234 169 R C 2.488 178.598 176.300 -0.316 0.000 1.134 169 R CA 1.663 57.527 56.100 -0.393 0.000 0.952 169 R CB -0.471 29.742 30.300 -0.145 0.000 0.850 169 R HN 0.422 nan 8.270 nan 0.000 0.433 170 R N 0.157 120.455 120.500 -0.336 0.000 2.083 170 R HA -0.197 4.144 4.340 0.001 0.000 0.237 170 R C 1.885 178.081 176.300 -0.172 0.000 1.137 170 R CA 1.712 57.632 56.100 -0.299 0.000 0.951 170 R CB -0.305 29.699 30.300 -0.493 0.000 0.851 170 R HN 0.204 nan 8.270 nan 0.000 0.434 171 Y N 1.114 121.302 120.300 -0.186 0.000 2.128 171 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 171 Y C 2.326 177.875 175.900 -0.586 0.000 1.154 171 Y CA 0.973 58.871 58.100 -0.336 0.000 1.149 171 Y CB -0.824 37.426 38.460 -0.350 0.000 0.976 171 Y HN 0.060 nan 8.280 nan 0.000 0.505 172 L N -0.273 120.707 121.223 -0.406 0.000 2.046 172 L HA -0.229 4.112 4.340 0.001 0.000 0.208 172 L C 2.284 179.000 176.870 -0.257 0.000 1.077 172 L CA 1.553 56.091 54.840 -0.505 0.000 0.747 172 L CB -0.508 41.011 42.059 -0.900 0.000 0.896 172 L HN 0.258 nan 8.230 nan 0.000 0.432 173 E N -0.143 119.982 120.200 -0.124 0.000 2.047 173 E HA -0.191 4.160 4.350 0.001 0.000 0.191 173 E C 1.927 178.497 176.600 -0.050 0.000 0.987 173 E CA 1.181 57.585 56.400 0.006 0.000 0.799 173 E CB -0.103 29.622 29.700 0.042 0.000 0.752 173 E HN 0.420 nan 8.360 nan 0.000 0.449 174 N N 0.106 118.764 118.700 -0.071 0.000 2.223 174 N HA -0.082 4.659 4.740 0.001 0.000 0.185 174 N C 1.424 176.905 175.510 -0.047 0.000 1.016 174 N CA 1.281 54.328 53.050 -0.006 0.000 0.863 174 N CB -0.200 38.347 38.487 0.100 0.000 0.983 174 N HN 0.183 nan 8.380 nan 0.000 0.429 175 G N -0.069 108.543 108.800 -0.313 0.000 3.605 175 G HA2 0.005 3.966 3.960 0.001 0.000 0.277 175 G HA3 0.005 3.966 3.960 0.001 0.000 0.277 175 G C 1.202 175.921 174.900 -0.302 0.000 1.093 175 G CA -0.305 44.489 45.100 -0.511 0.000 0.821 175 G HN 0.219 nan 8.290 nan 0.000 0.532 176 K N 0.854 121.166 120.400 -0.147 0.000 2.113 176 K HA -0.192 4.129 4.320 0.001 0.000 0.208 176 K C 1.966 178.551 176.600 -0.025 0.000 1.047 176 K CA 1.769 58.019 56.287 -0.062 0.000 0.928 176 K CB -0.107 32.393 32.500 -0.001 0.000 0.716 176 K HN 0.388 nan 8.250 nan 0.000 0.446 177 E N -0.537 119.659 120.200 -0.006 0.000 2.114 177 E HA -0.241 4.109 4.350 0.001 0.000 0.199 177 E C 1.540 178.153 176.600 0.021 0.000 1.008 177 E CA 2.283 58.697 56.400 0.022 0.000 0.810 177 E CB 0.028 29.754 29.700 0.044 0.000 0.739 177 E HN 0.677 nan 8.360 nan 0.000 0.456 178 T N -2.476 112.081 114.554 0.006 0.000 3.056 178 T HA 0.122 4.473 4.350 0.001 0.000 0.243 178 T C 1.989 176.673 174.700 -0.028 0.000 0.995 178 T CA -0.011 62.086 62.100 -0.005 0.000 1.091 178 T CB -0.404 68.484 68.868 0.033 0.000 0.990 178 T HN 0.084 nan 8.240 nan 0.000 0.464 179 L N 0.801 121.974 121.223 -0.084 0.000 2.201 179 L HA 0.061 4.401 4.340 0.001 0.000 0.212 179 L C 2.548 179.467 176.870 0.082 0.000 1.105 179 L CA 1.233 56.047 54.840 -0.044 0.000 0.775 179 L CB -0.558 41.323 42.059 -0.296 0.000 0.913 179 L HN 0.348 nan 8.230 nan 0.000 0.440 180 Q N -0.397 119.442 119.800 0.064 0.000 2.280 180 Q HA 0.090 4.431 4.340 0.001 0.000 0.201 180 Q C 0.469 176.568 176.000 0.165 0.000 0.890 180 Q CA -0.131 55.767 55.803 0.158 0.000 0.947 180 Q CB 0.528 29.349 28.738 0.137 0.000 1.081 180 Q HN 0.281 nan 8.270 nan 0.000 0.502 181 R N 1.731 122.317 120.500 0.142 0.000 2.312 181 R HA 0.195 4.536 4.340 0.001 0.000 0.311 181 R C -0.614 175.816 176.300 0.216 0.000 1.004 181 R CA 0.010 56.193 56.100 0.139 0.000 0.902 181 R CB 0.874 31.224 30.300 0.085 0.000 1.073 181 R HN -0.045 nan 8.270 nan 0.000 0.457 182 T N 0.434 115.124 114.554 0.226 0.000 2.829 182 T HA 0.311 4.662 4.350 0.001 0.000 0.282 182 T C -0.637 174.234 174.700 0.284 0.000 0.990 182 T CA -1.016 61.270 62.100 0.310 0.000 1.028 182 T CB 1.551 70.577 68.868 0.264 0.000 0.951 182 T HN 0.412 nan 8.240 nan 0.000 0.460 183 D N 2.499 123.116 120.400 0.363 0.000 2.473 183 D HA 0.482 5.123 4.640 0.001 0.000 0.226 183 D C 0.334 176.766 176.300 0.220 0.000 1.089 183 D CA -0.263 53.895 54.000 0.263 0.000 0.883 183 D CB 1.105 42.049 40.800 0.240 0.000 1.029 183 D HN 0.908 nan 8.370 nan 0.000 0.517 184 A N 4.035 126.946 122.820 0.153 0.000 2.531 184 A HA 0.291 4.612 4.320 0.001 0.000 0.236 184 A C -1.938 175.650 177.584 0.007 0.000 1.062 184 A CA -0.802 51.258 52.037 0.037 0.000 0.760 184 A CB -0.235 18.817 19.000 0.087 0.000 0.995 184 A HN 0.300 nan 8.150 nan 0.000 0.501 185 P HA 0.068 nan 4.420 nan 0.000 0.263 185 P C -0.907 176.453 177.300 0.099 0.000 1.195 185 P CA 0.268 63.400 63.100 0.053 0.000 0.762 185 P CB 0.250 31.859 31.700 -0.151 0.000 0.799 186 K N 2.246 122.743 120.400 0.163 0.000 2.349 186 K HA 0.292 4.613 4.320 0.001 0.000 0.289 186 K C 0.722 177.450 176.600 0.214 0.000 1.064 186 K CA -0.268 56.112 56.287 0.155 0.000 0.947 186 K CB -0.005 32.578 32.500 0.138 0.000 1.007 186 K HN 0.474 nan 8.250 nan 0.000 0.478 187 T N 0.543 115.210 114.554 0.189 0.000 2.855 187 T HA 0.436 4.787 4.350 0.001 0.000 0.281 187 T C -0.388 174.495 174.700 0.305 0.000 1.007 187 T CA -0.917 61.314 62.100 0.218 0.000 1.009 187 T CB 1.303 70.237 68.868 0.110 0.000 0.983 187 T HN 0.795 nan 8.240 nan 0.000 0.455 188 H N 1.365 120.564 119.070 0.215 0.000 2.960 188 H HA 0.616 5.172 4.556 0.001 0.000 0.323 188 H C -1.833 173.699 175.328 0.340 0.000 1.326 188 H CA -1.338 54.838 56.048 0.214 0.000 1.124 188 H CB 1.757 31.609 29.762 0.150 0.000 1.853 188 H HN 0.770 nan 8.280 nan 0.000 0.536 189 M N 1.858 121.654 119.600 0.326 0.000 2.535 189 M HA 0.430 4.911 4.480 0.001 0.000 0.314 189 M C -0.911 175.705 176.300 0.527 0.000 1.153 189 M CA -0.437 55.090 55.300 0.377 0.000 0.924 189 M CB 2.187 35.059 32.600 0.453 0.000 1.710 189 M HN 0.949 nan 8.290 nan 0.000 0.451 190 T N -0.751 114.040 114.554 0.396 0.000 2.926 190 T HA 0.554 4.905 4.350 0.001 0.000 0.289 190 T C -1.134 173.422 174.700 -0.241 0.000 1.054 190 T CA -0.692 61.560 62.100 0.252 0.000 1.015 190 T CB 1.678 70.776 68.868 0.384 0.000 1.167 190 T HN 0.783 nan 8.240 nan 0.000 0.526 191 H N 0.414 118.997 119.070 -0.812 0.000 2.771 191 H HA 0.400 4.957 4.556 0.001 0.000 0.361 191 H C -1.401 173.322 175.328 -1.008 0.000 1.108 191 H CA -0.525 54.935 56.048 -0.981 0.000 1.201 191 H CB 1.606 30.575 29.762 -1.322 0.000 1.681 191 H HN 0.876 nan 8.280 nan 0.000 0.534 192 H N 2.295 120.987 119.070 -0.631 0.000 3.042 192 H HA 0.397 4.954 4.556 0.001 0.000 0.345 192 H C -1.096 174.005 175.328 -0.379 0.000 1.052 192 H CA -0.712 55.142 56.048 -0.324 0.000 1.311 192 H CB 1.733 31.360 29.762 -0.226 0.000 1.810 192 H HN 0.648 nan 8.280 nan 0.000 0.505 193 A N 2.695 125.465 122.820 -0.083 0.000 2.276 193 A HA 0.457 4.778 4.320 0.001 0.000 0.316 193 A C 0.785 178.346 177.584 -0.038 0.000 1.229 193 A CA -0.518 51.477 52.037 -0.070 0.000 0.851 193 A CB 0.807 19.820 19.000 0.022 0.000 1.165 193 A HN 0.484 nan 8.150 nan 0.000 0.513 194 V N 2.240 122.122 119.914 -0.053 0.000 2.426 194 V HA 0.007 4.128 4.120 0.001 0.000 0.242 194 V C 1.532 177.629 176.094 0.005 0.000 1.036 194 V CA 2.101 64.380 62.300 -0.035 0.000 1.044 194 V CB -0.511 31.278 31.823 -0.057 0.000 0.688 194 V HN 1.017 nan 8.190 nan 0.000 0.462 195 S N -1.189 114.534 115.700 0.040 0.000 3.923 195 S HA 0.328 4.799 4.470 0.001 0.000 0.280 195 S C 0.301 174.956 174.600 0.092 0.000 1.070 195 S CA -0.201 58.061 58.200 0.104 0.000 1.300 195 S CB 0.788 64.111 63.200 0.205 0.000 1.322 195 S HN 0.149 nan 8.310 nan 0.000 0.762 196 D N 0.242 120.706 120.400 0.107 0.000 2.350 196 D HA 0.226 4.867 4.640 0.001 0.000 0.213 196 D C 0.854 177.009 176.300 -0.242 0.000 1.031 196 D CA 0.797 54.706 54.000 -0.151 0.000 0.861 196 D CB -0.079 40.521 40.800 -0.333 0.000 0.926 196 D HN 0.594 nan 8.370 nan 0.000 0.520 197 H N -0.682 118.381 119.070 -0.011 0.000 2.855 197 H HA 0.311 4.868 4.556 0.001 0.000 0.259 197 H C 0.294 175.605 175.328 -0.028 0.000 0.972 197 H CA -0.073 55.967 56.048 -0.013 0.000 1.213 197 H CB 0.982 30.736 29.762 -0.014 0.000 1.451 197 H HN 0.029 nan 8.280 nan 0.000 0.484 198 E N 0.925 121.180 120.200 0.092 0.000 2.275 198 E HA 0.668 5.019 4.350 0.001 0.000 0.270 198 E C -1.496 175.059 176.600 -0.075 0.000 0.882 198 E CA -1.104 55.292 56.400 -0.007 0.000 0.758 198 E CB 1.957 31.644 29.700 -0.023 0.000 1.195 198 E HN 0.211 nan 8.360 nan 0.000 0.419 199 A N 2.721 125.445 122.820 -0.159 0.000 2.469 199 A HA 0.719 5.040 4.320 0.001 0.000 0.299 199 A C -0.864 176.499 177.584 -0.369 0.000 1.098 199 A CA -0.661 51.202 52.037 -0.291 0.000 0.737 199 A CB 2.165 20.950 19.000 -0.358 0.000 1.312 199 A HN 0.503 nan 8.150 nan 0.000 0.414 200 T N 1.861 116.159 114.554 -0.426 0.000 2.779 200 T HA 0.536 4.887 4.350 0.001 0.000 0.280 200 T C -0.482 173.962 174.700 -0.426 0.000 0.987 200 T CA -0.068 61.798 62.100 -0.389 0.000 0.966 200 T CB 0.352 69.042 68.868 -0.297 0.000 0.933 200 T HN 0.425 nan 8.240 nan 0.000 0.442 201 L N 3.540 124.489 121.223 -0.456 0.000 2.275 201 L HA 0.596 4.936 4.340 0.001 0.000 0.288 201 L C 0.494 177.284 176.870 -0.134 0.000 1.046 201 L CA -0.722 53.927 54.840 -0.318 0.000 0.805 201 L CB 1.075 42.932 42.059 -0.336 0.000 1.193 201 L HN 0.388 nan 8.230 nan 0.000 0.426 202 R N 2.687 123.207 120.500 0.032 0.000 2.393 202 R HA 0.424 4.765 4.340 0.001 0.000 0.315 202 R C -1.305 175.074 176.300 0.131 0.000 0.952 202 R CA -0.470 55.626 56.100 -0.006 0.000 0.842 202 R CB 1.538 31.656 30.300 -0.304 0.000 1.163 202 R HN 0.711 nan 8.270 nan 0.000 0.450 203 c N 6.663 125.381 118.600 0.196 0.000 2.265 203 c HA 0.518 5.088 4.570 0.001 0.000 0.332 203 c C -0.935 173.136 174.090 -0.033 0.000 1.248 203 c CA -0.633 55.745 56.329 0.080 0.000 1.727 203 c CB -0.683 41.769 42.510 -0.096 0.000 2.348 203 c HN 0.878 nan 8.230 nan 0.000 0.519 204 W N 4.378 125.651 121.300 -0.046 0.000 2.469 204 W HA 0.605 5.265 4.660 0.001 0.000 0.320 204 W C 0.013 176.572 176.519 0.066 0.000 1.086 204 W CA -0.432 56.920 57.345 0.012 0.000 1.211 204 W CB 1.352 30.661 29.460 -0.252 0.000 1.298 204 W HN 0.878 nan 8.180 nan 0.000 0.525 205 A N 4.688 127.744 122.820 0.393 0.000 2.332 205 A HA 0.833 5.154 4.320 0.001 0.000 0.300 205 A C -1.389 176.547 177.584 0.588 0.000 1.153 205 A CA -0.604 51.639 52.037 0.344 0.000 0.764 205 A CB 0.504 19.549 19.000 0.075 0.000 1.174 205 A HN 0.690 nan 8.150 nan 0.000 0.467 206 L N 1.471 122.999 121.223 0.509 0.000 2.362 206 L HA 0.630 4.971 4.340 0.001 0.000 0.271 206 L C 0.813 177.873 176.870 0.317 0.000 1.002 206 L CA -0.707 54.374 54.840 0.402 0.000 0.818 206 L CB 2.009 44.246 42.059 0.297 0.000 1.298 206 L HN 0.907 nan 8.230 nan 0.000 0.420 207 S N 1.895 117.662 115.700 0.112 0.000 3.867 207 S HA -0.181 4.290 4.470 0.001 0.000 0.334 207 S C -0.455 174.217 174.600 0.119 0.000 1.069 207 S CA 0.629 58.859 58.200 0.049 0.000 0.977 207 S CB -1.147 62.102 63.200 0.081 0.000 0.889 207 S HN 0.544 nan 8.310 nan 0.000 0.484 208 F N -0.350 119.697 119.950 0.160 0.000 2.556 208 F HA 0.855 5.383 4.527 0.001 0.000 0.327 208 F C -0.674 175.360 175.800 0.390 0.000 1.059 208 F CA -1.470 56.600 58.000 0.117 0.000 0.953 208 F CB 0.988 39.897 39.000 -0.151 0.000 1.227 208 F HN 0.185 nan 8.300 nan 0.000 0.478 209 Y N 2.630 123.231 120.300 0.501 0.000 2.337 209 Y HA 0.421 4.972 4.550 0.001 0.000 0.318 209 Y C -3.163 173.028 175.900 0.486 0.000 1.258 209 Y CA -1.846 56.570 58.100 0.525 0.000 1.132 209 Y CB 2.031 40.728 38.460 0.395 0.000 1.307 209 Y HN 0.571 nan 8.280 nan 0.000 0.428 210 P HA 0.292 nan 4.420 nan 0.000 0.293 210 P C -0.039 177.238 177.300 -0.037 0.000 1.304 210 P CA 0.275 63.027 63.100 -0.580 0.000 0.767 210 P CB 1.184 32.546 31.700 -0.563 0.000 1.247 211 A N -1.122 121.436 122.820 -0.436 0.000 2.066 211 A HA -0.071 4.250 4.320 0.001 0.000 0.218 211 A C 1.124 178.686 177.584 -0.037 0.000 1.157 211 A CA 1.001 52.730 52.037 -0.513 0.000 0.670 211 A CB -0.979 17.290 19.000 -1.218 0.000 0.804 211 A HN 0.583 nan 8.150 nan 0.000 0.453 212 E N -0.043 120.089 120.200 -0.113 0.000 2.360 212 E HA 0.505 4.856 4.350 0.001 0.000 0.269 212 E C -0.518 176.045 176.600 -0.061 0.000 1.022 212 E CA 0.222 56.555 56.400 -0.111 0.000 0.887 212 E CB 0.258 29.855 29.700 -0.173 0.000 0.990 212 E HN 0.379 nan 8.360 nan 0.000 0.426 213 I N 2.448 122.971 120.570 -0.079 0.000 2.624 213 I HA 0.147 4.318 4.170 0.001 0.000 0.296 213 I C -1.612 174.442 176.117 -0.104 0.000 1.792 213 I CA -0.197 61.043 61.300 -0.099 0.000 0.970 213 I CB 1.800 39.643 38.000 -0.261 0.000 1.502 213 I HN 0.527 nan 8.210 nan 0.000 0.549 214 T N 7.208 121.705 114.554 -0.096 0.000 2.840 214 T HA 0.594 4.945 4.350 0.001 0.000 0.287 214 T C -0.727 173.925 174.700 -0.080 0.000 0.991 214 T CA -0.426 61.629 62.100 -0.076 0.000 0.964 214 T CB 1.254 70.087 68.868 -0.057 0.000 0.954 214 T HN 0.292 nan 8.240 nan 0.000 0.438 215 L N 3.794 124.972 121.223 -0.075 0.000 2.322 215 L HA 0.784 5.125 4.340 0.001 0.000 0.281 215 L C 0.479 177.315 176.870 -0.056 0.000 1.014 215 L CA -0.827 53.960 54.840 -0.088 0.000 0.815 215 L CB 1.682 43.686 42.059 -0.092 0.000 1.247 215 L HN 0.742 nan 8.230 nan 0.000 0.421 216 T N -2.352 112.154 114.554 -0.080 0.000 2.900 216 T HA 0.570 4.921 4.350 0.001 0.000 0.303 216 T C -1.285 173.389 174.700 -0.043 0.000 1.142 216 T CA -0.763 61.336 62.100 -0.001 0.000 1.007 216 T CB 1.384 70.260 68.868 0.014 0.000 1.156 216 T HN 0.386 nan 8.240 nan 0.000 0.490 217 W N 0.829 122.212 121.300 0.138 0.000 2.570 217 W HA 0.640 5.301 4.660 0.002 0.000 0.337 217 W C 0.113 176.741 176.519 0.182 0.000 1.067 217 W CA -0.572 56.892 57.345 0.198 0.000 1.229 217 W CB 1.767 31.328 29.460 0.169 0.000 1.355 217 W HN 0.684 nan 8.180 nan 0.000 0.555 218 Q N 2.197 122.301 119.800 0.507 0.000 2.394 218 Q HA 0.468 4.809 4.340 0.001 0.000 0.273 218 Q C -0.560 175.589 176.000 0.248 0.000 1.089 218 Q CA -1.325 54.656 55.803 0.297 0.000 0.812 218 Q CB 2.728 31.579 28.738 0.190 0.000 1.353 218 Q HN 0.161 nan 8.270 nan 0.000 0.438 219 R N 2.018 122.544 120.500 0.044 0.000 2.265 219 R HA 0.120 4.461 4.340 0.001 0.000 0.328 219 R C -0.985 175.223 176.300 -0.154 0.000 0.969 219 R CA 0.045 55.984 56.100 -0.268 0.000 0.832 219 R CB 0.380 30.441 30.300 -0.399 0.000 1.139 219 R HN 0.732 nan 8.270 nan 0.000 0.457 220 D N 3.284 123.598 120.400 -0.143 0.000 2.837 220 D HA -0.196 4.445 4.640 0.001 0.000 0.230 220 D C 0.689 176.981 176.300 -0.014 0.000 1.152 220 D CA 1.852 55.814 54.000 -0.064 0.000 0.736 220 D CB -0.990 39.765 40.800 -0.076 0.000 1.084 220 D HN 1.029 nan 8.370 nan 0.000 0.429 221 G N 0.017 108.830 108.800 0.021 0.000 2.157 221 G HA2 -0.296 3.665 3.960 0.001 0.000 0.239 221 G HA3 -0.296 3.665 3.960 0.001 0.000 0.239 221 G C 0.019 174.922 174.900 0.004 0.000 0.982 221 G CA 0.525 45.644 45.100 0.032 0.000 0.650 221 G HN 0.704 nan 8.290 nan 0.000 0.527 222 E N 0.825 121.027 120.200 0.004 0.000 2.199 222 E HA 0.528 4.879 4.350 0.001 0.000 0.269 222 E C -0.908 175.706 176.600 0.022 0.000 0.899 222 E CA -0.968 55.432 56.400 -0.001 0.000 0.772 222 E CB 1.027 30.725 29.700 -0.003 0.000 1.155 222 E HN -0.027 nan 8.360 nan 0.000 0.408 223 D N 3.041 123.447 120.400 0.010 0.000 2.531 223 D HA -0.035 4.606 4.640 0.001 0.000 0.239 223 D C -0.739 175.607 176.300 0.076 0.000 1.144 223 D CA 0.826 54.850 54.000 0.040 0.000 0.869 223 D CB 0.760 41.567 40.800 0.012 0.000 1.160 223 D HN 0.396 nan 8.370 nan 0.000 0.484 224 Q N 1.057 120.942 119.800 0.140 0.000 2.330 224 Q HA 0.339 4.680 4.340 0.001 0.000 0.269 224 Q C 0.247 176.335 176.000 0.147 0.000 1.022 224 Q CA -0.512 55.374 55.803 0.140 0.000 0.796 224 Q CB 1.187 30.035 28.738 0.183 0.000 1.271 224 Q HN 0.549 nan 8.270 nan 0.000 0.450 225 T N -0.468 114.142 114.554 0.093 0.000 2.978 225 T HA 0.160 4.511 4.350 0.001 0.000 0.248 225 T C 0.516 175.244 174.700 0.047 0.000 1.018 225 T CA -0.111 62.036 62.100 0.079 0.000 1.026 225 T CB 0.279 69.180 68.868 0.054 0.000 1.032 225 T HN 0.521 nan 8.240 nan 0.000 0.485 226 Q N 1.689 121.511 119.800 0.036 0.000 2.330 226 Q HA 0.101 4.442 4.340 0.001 0.000 0.279 226 Q C -0.312 175.682 176.000 -0.009 0.000 1.024 226 Q CA 0.379 56.190 55.803 0.014 0.000 0.900 226 Q CB 0.256 29.004 28.738 0.016 0.000 1.221 226 Q HN 0.350 nan 8.270 nan 0.000 0.396 227 D N 0.809 121.190 120.400 -0.031 0.000 2.945 227 D HA -0.143 4.498 4.640 0.001 0.000 0.225 227 D C -0.314 175.919 176.300 -0.111 0.000 1.158 227 D CA 1.537 55.493 54.000 -0.072 0.000 0.805 227 D CB -1.356 39.392 40.800 -0.088 0.000 1.098 227 D HN 0.704 nan 8.370 nan 0.000 0.426 228 T N -2.540 111.978 114.554 -0.061 0.000 2.932 228 T HA 0.669 5.020 4.350 0.001 0.000 0.289 228 T C -0.364 174.343 174.700 0.013 0.000 1.039 228 T CA -0.799 61.271 62.100 -0.049 0.000 1.024 228 T CB 3.492 72.378 68.868 0.031 0.000 1.090 228 T HN 0.154 nan 8.240 nan 0.000 0.496 229 E N 0.669 120.911 120.200 0.070 0.000 2.292 229 E HA 0.582 4.933 4.350 0.001 0.000 0.272 229 E C -2.098 174.565 176.600 0.105 0.000 0.881 229 E CA -1.028 55.429 56.400 0.095 0.000 0.754 229 E CB 2.037 31.826 29.700 0.149 0.000 1.201 229 E HN 0.598 nan 8.360 nan 0.000 0.425 230 L N 5.662 126.861 121.223 -0.041 0.000 2.406 230 L HA 0.387 4.728 4.340 0.001 0.000 0.270 230 L C -1.155 175.515 176.870 -0.334 0.000 0.982 230 L CA -0.769 53.981 54.840 -0.150 0.000 0.843 230 L CB 1.619 43.643 42.059 -0.059 0.000 1.225 230 L HN 0.450 nan 8.230 nan 0.000 0.412 231 V N 1.625 121.130 119.914 -0.681 0.000 2.686 231 V HA 0.380 4.501 4.120 0.001 0.000 0.295 231 V C 0.518 176.386 176.094 -0.377 0.000 1.055 231 V CA -0.726 61.164 62.300 -0.683 0.000 1.050 231 V CB 0.996 32.093 31.823 -1.211 0.000 0.984 231 V HN 0.922 nan 8.190 nan 0.000 0.482 232 E N 2.600 122.653 120.200 -0.245 0.000 2.568 232 E HA 0.005 4.356 4.350 0.001 0.000 0.262 232 E C 0.045 176.581 176.600 -0.106 0.000 0.961 232 E CA -0.036 56.279 56.400 -0.140 0.000 0.945 232 E CB 0.394 30.037 29.700 -0.096 0.000 0.924 232 E HN 0.900 nan 8.360 nan 0.000 0.467 233 T N 5.700 120.232 114.554 -0.037 0.000 2.871 233 T HA 0.035 4.386 4.350 0.001 0.000 0.296 233 T C 0.147 174.900 174.700 0.089 0.000 0.998 233 T CA 0.195 62.331 62.100 0.060 0.000 1.162 233 T CB 0.054 68.970 68.868 0.079 0.000 0.947 233 T HN 0.451 nan 8.240 nan 0.000 0.536 234 R N 3.472 124.053 120.500 0.136 0.000 2.803 234 R HA 0.600 4.941 4.340 0.001 0.000 0.276 234 R C -3.251 173.151 176.300 0.170 0.000 0.978 234 R CA -2.507 53.672 56.100 0.131 0.000 0.939 234 R CB 1.388 31.729 30.300 0.068 0.000 1.179 234 R HN 0.262 nan 8.270 nan 0.000 0.472 235 P HA 0.132 nan 4.420 nan 0.000 0.285 235 P C -0.078 177.130 177.300 -0.154 0.000 1.259 235 P CA -0.225 62.774 63.100 -0.169 0.000 0.794 235 P CB 1.715 33.328 31.700 -0.146 0.000 0.940 236 A N 3.135 125.808 122.820 -0.244 0.000 1.968 236 A HA 0.250 4.571 4.320 0.001 0.000 0.217 236 A C 1.670 179.183 177.584 -0.118 0.000 1.169 236 A CA 1.683 53.638 52.037 -0.136 0.000 0.638 236 A CB -1.299 17.616 19.000 -0.141 0.000 0.812 236 A HN 0.696 nan 8.150 nan 0.000 0.446 237 G N -0.385 108.315 108.800 -0.167 0.000 2.201 237 G HA2 -0.228 3.733 3.960 0.001 0.000 0.212 237 G HA3 -0.228 3.733 3.960 0.001 0.000 0.212 237 G C 0.306 175.138 174.900 -0.113 0.000 0.994 237 G CA 0.813 45.842 45.100 -0.118 0.000 0.644 237 G HN 0.814 nan 8.290 nan 0.000 0.508 238 D N -0.241 120.081 120.400 -0.131 0.000 2.440 238 D HA 0.456 5.096 4.640 0.001 0.000 0.216 238 D C 1.666 177.892 176.300 -0.122 0.000 1.150 238 D CA 0.595 54.533 54.000 -0.104 0.000 0.832 238 D CB -0.157 40.596 40.800 -0.078 0.000 0.992 238 D HN 1.549 nan 8.370 nan 0.000 0.502 239 G N -0.046 108.643 108.800 -0.184 0.000 2.218 239 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 239 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 239 G C 0.543 175.297 174.900 -0.244 0.000 0.994 239 G CA 0.294 45.290 45.100 -0.173 0.000 0.637 239 G HN 0.791 nan 8.290 nan 0.000 0.505 240 T N -1.436 112.939 114.554 -0.298 0.000 2.893 240 T HA 0.818 5.169 4.350 0.001 0.000 0.279 240 T C -0.235 174.066 174.700 -0.666 0.000 0.991 240 T CA -0.698 61.245 62.100 -0.262 0.000 0.950 240 T CB 2.089 70.898 68.868 -0.099 0.000 1.223 240 T HN 0.475 nan 8.240 nan 0.000 0.585 241 F N -0.369 119.298 119.950 -0.472 0.000 2.603 241 F HA 0.580 5.108 4.527 0.001 0.000 0.317 241 F C 0.114 175.355 175.800 -0.933 0.000 1.066 241 F CA -0.983 56.616 58.000 -0.669 0.000 0.941 241 F CB 2.524 41.098 39.000 -0.709 0.000 1.291 241 F HN 0.600 nan 8.300 nan 0.000 0.472 242 Q N 1.185 120.904 119.800 -0.136 0.000 2.433 242 Q HA 0.718 5.058 4.340 0.001 0.000 0.279 242 Q C -1.415 174.826 176.000 0.402 0.000 1.105 242 Q CA -1.342 54.590 55.803 0.215 0.000 0.815 242 Q CB 3.748 32.641 28.738 0.258 0.000 1.403 242 Q HN 0.532 nan 8.270 nan 0.000 0.435 243 K N 1.081 121.764 120.400 0.473 0.000 2.587 243 K HA 0.487 4.808 4.320 0.001 0.000 0.276 243 K C -1.994 174.679 176.600 0.122 0.000 0.956 243 K CA -0.641 55.758 56.287 0.187 0.000 0.857 243 K CB 1.938 34.546 32.500 0.181 0.000 1.431 243 K HN 0.776 nan 8.250 nan 0.000 0.420 244 W N 0.731 121.946 121.300 -0.143 0.000 3.083 244 W HA 0.822 5.483 4.660 0.001 0.000 0.333 244 W C -1.881 174.521 176.519 -0.194 0.000 1.217 244 W CA -1.107 56.026 57.345 -0.353 0.000 1.170 244 W CB 1.366 30.247 29.460 -0.963 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.557 245 A N 1.407 124.435 122.820 0.347 0.000 2.374 245 A HA 0.867 5.187 4.320 0.001 0.000 0.305 245 A C -1.315 176.644 177.584 0.625 0.000 1.053 245 A CA -0.527 51.770 52.037 0.433 0.000 0.726 245 A CB 1.318 20.503 19.000 0.309 0.000 1.229 245 A HN 1.243 nan 8.150 nan 0.000 0.431 246 A N 1.002 124.110 122.820 0.480 0.000 2.413 246 A HA 0.870 5.191 4.320 0.001 0.000 0.307 246 A C -1.020 176.410 177.584 -0.256 0.000 1.087 246 A CA -0.649 51.457 52.037 0.115 0.000 0.750 246 A CB 1.693 20.660 19.000 -0.053 0.000 1.296 246 A HN 2.068 nan 8.150 nan 0.000 0.423 247 V N 1.852 121.348 119.914 -0.697 0.000 2.841 247 V HA 0.615 4.736 4.120 0.001 0.000 0.310 247 V C -1.038 174.680 176.094 -0.627 0.000 1.090 247 V CA -0.498 61.334 62.300 -0.781 0.000 0.930 247 V CB 2.144 33.191 31.823 -1.293 0.000 1.014 247 V HN 0.815 nan 8.190 nan 0.000 0.425 248 V N 6.759 126.405 119.914 -0.448 0.000 2.432 248 V HA 0.615 4.736 4.120 0.001 0.000 0.275 248 V C -0.017 175.831 176.094 -0.411 0.000 1.043 248 V CA 0.040 62.117 62.300 -0.372 0.000 0.925 248 V CB 1.403 33.087 31.823 -0.232 0.000 0.985 248 V HN 0.943 nan 8.190 nan 0.000 0.466 249 V N 3.532 123.197 119.914 -0.414 0.000 2.962 249 V HA 0.728 4.849 4.120 0.001 0.000 0.313 249 V C -2.907 173.090 176.094 -0.161 0.000 1.099 249 V CA -3.028 59.045 62.300 -0.379 0.000 0.971 249 V CB 2.134 33.557 31.823 -0.666 0.000 1.028 249 V HN 0.632 nan 8.190 nan 0.000 0.430 250 P HA 0.182 nan 4.420 nan 0.000 0.263 250 P C -0.035 177.279 177.300 0.024 0.000 1.195 250 P CA 0.493 63.602 63.100 0.016 0.000 0.762 250 P CB 0.357 32.093 31.700 0.061 0.000 0.799 251 S N 2.827 118.543 115.700 0.025 0.000 2.544 251 S HA 0.304 4.775 4.470 0.001 0.000 0.290 251 S C 1.599 176.233 174.600 0.058 0.000 1.276 251 S CA 1.008 59.232 58.200 0.041 0.000 1.075 251 S CB -0.425 62.792 63.200 0.028 0.000 0.849 251 S HN 0.893 nan 8.310 nan 0.000 0.494 252 G N 2.616 111.467 108.800 0.085 0.000 2.218 252 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 252 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 252 G C 0.425 175.392 174.900 0.113 0.000 0.994 252 G CA -0.305 44.848 45.100 0.088 0.000 0.637 252 G HN 0.572 nan 8.290 nan 0.000 0.505 253 Q N 0.187 120.067 119.800 0.134 0.000 2.188 253 Q HA 0.327 4.668 4.340 0.001 0.000 0.212 253 Q C 1.635 177.800 176.000 0.275 0.000 0.846 253 Q CA 0.356 56.269 55.803 0.184 0.000 0.989 253 Q CB 0.623 29.480 28.738 0.198 0.000 1.114 253 Q HN 0.631 nan 8.270 nan 0.000 0.488 254 E N 1.004 121.346 120.200 0.237 0.000 2.130 254 E HA -0.188 4.163 4.350 0.001 0.000 0.196 254 E C 1.522 178.354 176.600 0.387 0.000 0.998 254 E CA 1.160 57.727 56.400 0.278 0.000 0.806 254 E CB 0.076 29.948 29.700 0.286 0.000 0.738 254 E HN 0.370 nan 8.360 nan 0.000 0.459 255 Q N -0.131 119.853 119.800 0.306 0.000 2.437 255 Q HA -0.053 4.288 4.340 0.001 0.000 0.210 255 Q C 1.739 177.869 176.000 0.216 0.000 0.972 255 Q CA 0.557 56.511 55.803 0.250 0.000 0.903 255 Q CB 0.047 28.884 28.738 0.165 0.000 0.967 255 Q HN 0.282 nan 8.270 nan 0.000 0.486 256 R N -0.674 119.958 120.500 0.219 0.000 2.193 256 R HA -0.020 4.321 4.340 0.001 0.000 0.213 256 R C 0.015 176.300 176.300 -0.025 0.000 1.055 256 R CA 0.572 56.685 56.100 0.023 0.000 0.995 256 R CB 0.185 30.393 30.300 -0.153 0.000 0.893 256 R HN 0.132 nan 8.270 nan 0.000 0.459 257 Y N 0.613 121.032 120.300 0.198 0.000 2.361 257 Y HA 0.238 4.789 4.550 0.001 0.000 0.332 257 Y C 0.547 176.681 175.900 0.389 0.000 1.101 257 Y CA -0.735 57.544 58.100 0.298 0.000 1.137 257 Y CB 1.802 40.411 38.460 0.249 0.000 1.207 257 Y HN -0.113 nan 8.280 nan 0.000 0.463 258 T N -0.991 113.879 114.554 0.527 0.000 2.893 258 T HA 0.486 4.837 4.350 0.001 0.000 0.293 258 T C -1.007 173.651 174.700 -0.071 0.000 1.027 258 T CA -0.875 61.347 62.100 0.202 0.000 0.988 258 T CB 1.151 70.043 68.868 0.040 0.000 1.043 258 T HN 0.802 nan 8.240 nan 0.000 0.461 259 c N 3.961 122.226 118.600 -0.559 0.000 2.341 259 c HA 0.632 5.202 4.570 0.001 0.000 0.338 259 c C -0.503 173.207 174.090 -0.633 0.000 1.257 259 c CA -0.350 55.434 56.329 -0.907 0.000 1.883 259 c CB -0.599 41.192 42.510 -1.198 0.000 2.334 259 c HN 1.009 nan 8.230 nan 0.000 0.524 260 H N 4.408 123.282 119.070 -0.327 0.000 2.589 260 H HA 0.474 5.031 4.556 0.001 0.000 0.335 260 H C -0.953 174.281 175.328 -0.156 0.000 1.019 260 H CA -0.309 55.636 56.048 -0.172 0.000 1.213 260 H CB 1.820 31.517 29.762 -0.108 0.000 1.472 260 H HN 0.523 nan 8.280 nan 0.000 0.508 261 V N 4.456 124.349 119.914 -0.034 0.000 2.378 261 V HA 0.199 4.320 4.120 0.001 0.000 0.288 261 V C -0.136 175.946 176.094 -0.021 0.000 1.016 261 V CA -0.757 61.509 62.300 -0.057 0.000 0.840 261 V CB 1.692 33.465 31.823 -0.082 0.000 0.994 261 V HN 0.710 nan 8.190 nan 0.000 0.431 262 Q N 4.201 123.986 119.800 -0.025 0.000 2.293 262 Q HA 0.647 4.988 4.340 0.001 0.000 0.261 262 Q C -0.813 175.200 176.000 0.021 0.000 0.960 262 Q CA -0.516 55.283 55.803 -0.007 0.000 0.882 262 Q CB 2.324 31.047 28.738 -0.024 0.000 1.275 262 Q HN 0.818 nan 8.270 nan 0.000 0.445 263 H N 0.812 119.833 119.070 -0.081 0.000 3.037 263 H HA 0.039 4.595 4.556 0.001 0.000 0.336 263 H C -0.470 174.838 175.328 -0.033 0.000 1.323 263 H CA -0.297 55.699 56.048 -0.086 0.000 1.159 263 H CB 1.909 31.594 29.762 -0.128 0.000 1.882 263 H HN 0.859 nan 8.280 nan 0.000 0.535 264 E N 1.673 121.521 120.200 -0.587 0.000 2.333 264 E HA -0.045 4.306 4.350 0.001 0.000 0.198 264 E C 1.240 177.847 176.600 0.012 0.000 1.007 264 E CA 1.159 57.407 56.400 -0.254 0.000 0.845 264 E CB -0.109 29.399 29.700 -0.320 0.000 0.766 264 E HN 0.668 nan 8.360 nan 0.000 0.507 265 G N -0.062 108.903 108.800 0.274 0.000 3.126 265 G HA2 0.154 4.115 3.960 0.001 0.000 0.224 265 G HA3 0.154 4.115 3.960 0.001 0.000 0.224 265 G C 0.215 175.228 174.900 0.187 0.000 1.142 265 G CA -0.356 44.909 45.100 0.275 0.000 0.759 265 G HN 0.000 nan 8.290 nan 0.000 0.550 266 L N 1.065 122.389 121.223 0.168 0.000 2.264 266 L HA 0.344 4.685 4.340 0.001 0.000 0.289 266 L C -1.419 175.488 176.870 0.062 0.000 1.044 266 L CA -1.819 53.078 54.840 0.094 0.000 0.807 266 L CB 1.998 44.103 42.059 0.077 0.000 1.192 266 L HN -0.140 nan 8.230 nan 0.000 0.425 267 P HA -0.066 nan 4.420 nan 0.000 0.218 267 P C -0.167 177.148 177.300 0.025 0.000 1.149 267 P CA 1.266 64.386 63.100 0.033 0.000 0.817 267 P CB 0.275 31.994 31.700 0.031 0.000 0.785 268 K N -0.954 119.462 120.400 0.027 0.000 2.422 268 K HA 0.409 4.730 4.320 0.001 0.000 0.251 268 K C -2.707 173.909 176.600 0.027 0.000 0.933 268 K CA -2.372 53.930 56.287 0.024 0.000 0.798 268 K CB 1.741 34.254 32.500 0.022 0.000 1.238 268 K HN -0.224 nan 8.250 nan 0.000 0.428 269 P HA 0.041 nan 4.420 nan 0.000 0.268 269 P C -0.705 176.612 177.300 0.027 0.000 1.208 269 P CA 0.005 63.124 63.100 0.031 0.000 0.777 269 P CB 0.474 32.200 31.700 0.044 0.000 0.875 270 L N 1.150 122.378 121.223 0.007 0.000 2.360 270 L HA 0.513 4.854 4.340 0.001 0.000 0.271 270 L C 0.458 177.283 176.870 -0.075 0.000 1.057 270 L CA -0.280 54.548 54.840 -0.019 0.000 0.803 270 L CB 1.169 43.215 42.059 -0.021 0.000 1.207 270 L HN 0.278 nan 8.230 nan 0.000 0.445 271 T N 2.585 117.074 114.554 -0.109 0.000 2.841 271 T HA 0.636 4.987 4.350 0.001 0.000 0.285 271 T C -0.621 173.978 174.700 -0.168 0.000 0.991 271 T CA -0.466 61.486 62.100 -0.248 0.000 0.966 271 T CB 1.538 70.272 68.868 -0.225 0.000 0.962 271 T HN 0.127 nan 8.240 nan 0.000 0.438 272 L N 2.732 123.832 121.223 -0.205 0.000 2.334 272 L HA 0.740 5.081 4.340 0.001 0.000 0.276 272 L C 0.144 177.010 176.870 -0.006 0.000 1.014 272 L CA -0.618 54.178 54.840 -0.074 0.000 0.815 272 L CB 1.740 43.771 42.059 -0.047 0.000 1.268 272 L HN 0.452 nan 8.230 nan 0.000 0.428 273 R N 1.687 122.241 120.500 0.090 0.000 2.604 273 R HA 0.231 4.571 4.340 0.001 0.000 0.281 273 R C -0.964 175.489 176.300 0.255 0.000 1.020 273 R CA -0.605 55.607 56.100 0.187 0.000 0.899 273 R CB 1.546 31.923 30.300 0.127 0.000 1.205 273 R HN 0.735 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.390 121.300 0.151 0.000 2.388 274 W HA 0.000 4.661 4.660 0.001 0.000 0.303 274 W CA 0.000 57.421 57.345 0.127 0.000 1.226 274 W CB 0.000 29.555 29.460 0.159 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535