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 3mfe_1_O DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AGSXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALLV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.623 176.600 0.038 0.000 1.382 10 E CA 0.000 56.421 56.400 0.034 0.000 0.976 10 E CB 0.000 29.716 29.700 0.026 0.000 0.812 11 Q N 0.857 120.673 119.800 0.027 0.000 2.424 11 Q HA 0.178 4.509 4.340 -0.015 0.000 0.204 11 Q C 1.497 177.511 176.000 0.023 0.000 0.933 11 Q CA 0.929 56.748 55.803 0.027 0.000 0.929 11 Q CB 0.621 29.371 28.738 0.019 0.000 1.037 11 Q HN 0.254 nan 8.270 nan 0.000 0.511 12 A N -0.097 122.734 122.820 0.017 0.000 2.030 12 A HA 0.039 4.350 4.320 -0.015 0.000 0.215 12 A C 1.787 179.370 177.584 -0.002 0.000 1.164 12 A CA 0.312 52.350 52.037 0.002 0.000 0.697 12 A CB -0.002 18.993 19.000 -0.009 0.000 0.827 12 A HN 0.252 nan 8.150 nan 0.000 0.457 13 M N -0.635 118.982 119.600 0.028 0.000 2.618 13 M HA 0.112 4.583 4.480 -0.015 0.000 0.240 13 M C 1.693 178.079 176.300 0.143 0.000 1.123 13 M CA 0.661 56.001 55.300 0.067 0.000 1.060 13 M CB -0.697 31.979 32.600 0.128 0.000 1.535 13 M HN 0.396 nan 8.290 nan 0.000 0.507 14 R N -0.184 120.373 120.500 0.095 0.000 2.140 14 R HA -0.012 4.319 4.340 -0.015 0.000 0.213 14 R C 1.967 178.312 176.300 0.074 0.000 1.059 14 R CA 0.607 56.767 56.100 0.100 0.000 1.000 14 R CB 0.181 30.520 30.300 0.066 0.000 0.910 14 R HN 0.417 nan 8.270 nan 0.000 0.455 15 E N 0.957 121.178 120.200 0.036 0.000 2.112 15 E HA -0.104 4.237 4.350 -0.015 0.000 0.190 15 E C 1.768 178.361 176.600 -0.012 0.000 0.979 15 E CA 0.592 56.996 56.400 0.007 0.000 0.814 15 E CB 0.285 29.980 29.700 -0.008 0.000 0.762 15 E HN 0.197 nan 8.360 nan 0.000 0.460 16 R N 0.057 120.540 120.500 -0.029 0.000 2.092 16 R HA -0.059 4.272 4.340 -0.015 0.000 0.231 16 R C 2.599 178.902 176.300 0.005 0.000 1.119 16 R CA 1.263 57.304 56.100 -0.099 0.000 0.970 16 R CB -0.335 29.768 30.300 -0.328 0.000 0.864 16 R HN 0.013 nan 8.270 nan 0.000 0.440 17 S N 0.510 116.311 115.700 0.168 0.000 2.383 17 S HA -0.160 4.301 4.470 -0.015 0.000 0.227 17 S C 1.805 176.356 174.600 -0.081 0.000 1.026 17 S CA 1.318 59.637 58.200 0.199 0.000 0.981 17 S CB 0.001 63.421 63.200 0.366 0.000 0.818 17 S HN 0.196 nan 8.310 nan 0.000 0.472 18 E N 0.905 121.091 120.200 -0.023 0.000 2.046 18 E HA -0.014 4.327 4.350 -0.015 0.000 0.190 18 E C 1.900 178.451 176.600 -0.082 0.000 0.982 18 E CA 0.798 57.173 56.400 -0.041 0.000 0.800 18 E CB -0.558 29.139 29.700 -0.005 0.000 0.756 18 E HN 0.432 nan 8.360 nan 0.000 0.449 19 L N 0.338 121.513 121.223 -0.080 0.000 2.012 19 L HA -0.120 4.211 4.340 -0.015 0.000 0.210 19 L C 2.142 178.948 176.870 -0.107 0.000 1.073 19 L CA 2.413 57.209 54.840 -0.073 0.000 0.748 19 L CB -0.970 41.055 42.059 -0.057 0.000 0.891 19 L HN 0.160 nan 8.230 nan 0.000 0.431 20 A N -0.636 122.067 122.820 -0.196 0.000 1.902 20 A HA -0.228 4.083 4.320 -0.015 0.000 0.217 20 A C 2.555 179.977 177.584 -0.269 0.000 1.181 20 A CA 1.728 53.607 52.037 -0.263 0.000 0.623 20 A CB -0.673 18.035 19.000 -0.487 0.000 0.818 20 A HN 0.498 nan 8.150 nan 0.000 0.443 21 R N 0.021 120.317 120.500 -0.340 0.000 2.081 21 R HA -0.136 4.195 4.340 -0.015 0.000 0.235 21 R C 2.037 178.309 176.300 -0.047 0.000 1.131 21 R CA 1.793 57.808 56.100 -0.143 0.000 0.960 21 R CB -0.229 30.026 30.300 -0.074 0.000 0.856 21 R HN 0.555 nan 8.270 nan 0.000 0.436 22 K N -0.885 119.485 120.400 -0.051 0.000 2.057 22 K HA -0.072 4.239 4.320 -0.015 0.000 0.207 22 K C 2.071 178.667 176.600 -0.007 0.000 1.049 22 K CA 1.323 57.598 56.287 -0.019 0.000 0.931 22 K CB -0.274 32.214 32.500 -0.020 0.000 0.714 22 K HN 0.314 nan 8.250 nan 0.000 0.440 23 G N 1.651 110.442 108.800 -0.015 0.000 2.418 23 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.217 23 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.217 23 G C 1.517 176.437 174.900 0.033 0.000 1.158 23 G CA 0.671 45.776 45.100 0.007 0.000 0.771 23 G HN 0.142 nan 8.290 nan 0.000 0.545 24 I N 1.371 121.961 120.570 0.034 0.000 2.286 24 I HA -0.148 4.013 4.170 -0.015 0.000 0.248 24 I C 3.260 179.407 176.117 0.050 0.000 1.115 24 I CA 0.865 62.201 61.300 0.060 0.000 1.392 24 I CB -0.226 37.820 38.000 0.077 0.000 1.065 24 I HN 0.236 nan 8.210 nan 0.000 0.418 25 A N 1.165 124.006 122.820 0.036 0.000 1.902 25 A HA -0.201 4.110 4.320 -0.015 0.000 0.217 25 A C 2.387 179.990 177.584 0.031 0.000 1.181 25 A CA 1.490 53.546 52.037 0.031 0.000 0.623 25 A CB -0.533 18.481 19.000 0.023 0.000 0.818 25 A HN 0.323 nan 8.150 nan 0.000 0.443 26 R N 0.012 120.530 120.500 0.030 0.000 2.096 26 R HA 0.084 4.415 4.340 -0.015 0.000 0.235 26 R C 1.255 177.579 176.300 0.041 0.000 1.127 26 R CA 0.650 56.768 56.100 0.030 0.000 0.968 26 R CB -0.556 29.759 30.300 0.026 0.000 0.861 26 R HN 0.491 nan 8.270 nan 0.000 0.440 27 A N 1.804 124.658 122.820 0.057 0.000 2.366 27 A HA 0.148 4.459 4.320 -0.015 0.000 0.249 27 A C -0.176 177.445 177.584 0.062 0.000 1.084 27 A CA -0.427 51.656 52.037 0.077 0.000 0.794 27 A CB 0.368 19.439 19.000 0.118 0.000 1.034 27 A HN -0.022 nan 8.150 nan 0.000 0.491 28 K N 1.407 121.848 120.400 0.068 0.000 2.382 28 K HA 0.189 4.500 4.320 -0.015 0.000 0.275 28 K C 0.331 176.954 176.600 0.038 0.000 1.009 28 K CA 0.196 56.513 56.287 0.050 0.000 0.970 28 K CB 0.420 32.953 32.500 0.054 0.000 0.934 28 K HN 0.625 nan 8.250 nan 0.000 0.479 29 S N 0.688 116.404 115.700 0.026 0.000 2.585 29 S HA 0.316 4.777 4.470 -0.015 0.000 0.273 29 S C 0.080 174.687 174.600 0.012 0.000 1.339 29 S CA -0.797 57.413 58.200 0.017 0.000 1.028 29 S CB 0.807 64.016 63.200 0.015 0.000 0.906 29 S HN 0.310 nan 8.310 nan 0.000 0.528 30 V N 1.989 121.906 119.914 0.005 0.000 2.925 30 V HA 0.616 4.727 4.120 -0.015 0.000 0.311 30 V C -0.664 175.453 176.094 0.039 0.000 1.104 30 V CA -0.725 61.583 62.300 0.013 0.000 0.954 30 V CB 1.994 33.796 31.823 -0.035 0.000 1.022 30 V HN 0.622 nan 8.190 nan 0.000 0.427 31 V N 2.045 122.003 119.914 0.072 0.000 2.709 31 V HA 0.917 5.028 4.120 -0.015 0.000 0.308 31 V C -0.134 176.048 176.094 0.146 0.000 1.062 31 V CA -0.404 61.946 62.300 0.083 0.000 0.901 31 V CB 2.033 33.875 31.823 0.031 0.000 1.003 31 V HN 1.140 nan 8.190 nan 0.000 0.425 32 A N 5.823 128.727 122.820 0.139 0.000 2.359 32 A HA 0.971 5.282 4.320 -0.015 0.000 0.303 32 A C -1.049 176.571 177.584 0.059 0.000 1.066 32 A CA -0.489 51.593 52.037 0.074 0.000 0.730 32 A CB 1.318 20.416 19.000 0.163 0.000 1.211 32 A HN 1.217 nan 8.150 nan 0.000 0.439 33 L N 0.108 121.341 121.223 0.016 0.000 2.434 33 L HA 0.993 5.324 4.340 -0.015 0.000 0.260 33 L C -0.158 176.821 176.870 0.181 0.000 0.983 33 L CA -1.035 53.899 54.840 0.155 0.000 0.820 33 L CB 1.999 44.221 42.059 0.271 0.000 1.361 33 L HN 0.772 nan 8.230 nan 0.000 0.410 34 A N 1.978 124.956 122.820 0.263 0.000 2.363 34 A HA 0.672 4.983 4.320 -0.015 0.000 0.270 34 A C -0.771 177.040 177.584 0.377 0.000 1.121 34 A CA -0.080 52.108 52.037 0.251 0.000 0.800 34 A CB 0.100 19.213 19.000 0.190 0.000 1.052 34 A HN 0.946 nan 8.150 nan 0.000 0.493 35 Y N -1.160 119.185 120.300 0.074 0.000 2.965 35 Y HA 0.690 5.231 4.550 -0.015 0.000 0.310 35 Y C 1.171 177.079 175.900 0.014 0.000 1.480 35 Y CA -0.307 57.809 58.100 0.027 0.000 1.094 35 Y CB 0.662 39.119 38.460 -0.005 0.000 1.377 35 Y HN 0.603 nan 8.280 nan 0.000 0.514 36 A N 0.597 123.378 122.820 -0.064 0.000 1.873 36 A HA 0.072 4.383 4.320 -0.015 0.000 0.215 36 A C 1.889 179.239 177.584 -0.389 0.000 1.186 36 A CA 1.756 53.701 52.037 -0.153 0.000 0.616 36 A CB -1.677 17.333 19.000 0.018 0.000 0.823 36 A HN 1.137 nan 8.150 nan 0.000 0.442 37 G N -2.271 106.051 108.800 -0.796 0.000 2.985 37 G HA2 0.446 4.397 3.960 -0.015 0.000 0.209 37 G HA3 0.446 4.397 3.960 -0.015 0.000 0.209 37 G C 0.722 175.187 174.900 -0.725 0.000 1.165 37 G CA 0.805 45.540 45.100 -0.608 0.000 0.776 37 G HN 1.421 nan 8.290 nan 0.000 0.541 38 G N -1.329 106.869 108.800 -1.004 0.000 2.174 38 G HA2 0.160 4.111 3.960 -0.015 0.000 0.070 38 G HA3 0.160 4.111 3.960 -0.015 0.000 0.070 38 G C -1.372 173.344 174.900 -0.307 0.000 1.120 38 G CA 0.052 44.864 45.100 -0.480 0.000 1.194 38 G HN 0.606 nan 8.290 nan 0.000 0.435 39 V N 0.904 120.792 119.914 -0.044 0.000 2.735 39 V HA 0.763 4.874 4.120 -0.015 0.000 0.310 39 V C -0.828 175.296 176.094 0.050 0.000 1.061 39 V CA -0.543 61.760 62.300 0.005 0.000 0.913 39 V CB 1.644 33.361 31.823 -0.177 0.000 1.005 39 V HN 1.045 nan 8.190 nan 0.000 0.428 40 L N 4.548 125.749 121.223 -0.037 0.000 2.341 40 L HA 0.754 5.085 4.340 -0.015 0.000 0.278 40 L C -1.525 175.186 176.870 -0.266 0.000 1.005 40 L CA 0.150 54.917 54.840 -0.121 0.000 0.818 40 L CB 1.440 43.406 42.059 -0.154 0.000 1.259 40 L HN 0.447 nan 8.230 nan 0.000 0.418 41 F N 4.720 124.708 119.950 0.064 0.000 2.467 41 F HA 0.676 5.194 4.527 -0.015 0.000 0.336 41 F C -0.330 175.486 175.800 0.026 0.000 1.123 41 F CA -0.706 57.330 58.000 0.060 0.000 0.964 41 F CB 2.087 41.147 39.000 0.101 0.000 1.136 41 F HN 0.143 nan 8.300 nan 0.000 0.447 42 V N 3.060 123.094 119.914 0.200 0.000 2.483 42 V HA 0.879 4.990 4.120 -0.015 0.000 0.297 42 V C -0.465 175.683 176.094 0.091 0.000 1.027 42 V CA -0.789 61.575 62.300 0.107 0.000 0.855 42 V CB 1.409 33.259 31.823 0.045 0.000 0.995 42 V HN 0.899 nan 8.190 nan 0.000 0.424 43 A N 3.190 126.055 122.820 0.075 0.000 2.454 43 A HA 0.793 5.104 4.320 -0.015 0.000 0.302 43 A C -0.577 177.033 177.584 0.044 0.000 1.079 43 A CA -0.672 51.397 52.037 0.053 0.000 0.731 43 A CB 1.627 20.656 19.000 0.048 0.000 1.299 43 A HN 0.827 nan 8.150 nan 0.000 0.413 44 E N 1.595 121.817 120.200 0.037 0.000 2.001 44 E HA 0.251 4.592 4.350 -0.015 0.000 0.279 44 E C -1.078 175.548 176.600 0.043 0.000 1.045 44 E CA -0.277 56.143 56.400 0.033 0.000 0.833 44 E CB 0.276 29.992 29.700 0.026 0.000 1.077 44 E HN 0.482 nan 8.360 nan 0.000 0.397 45 N N 5.879 124.605 118.700 0.043 0.000 2.540 45 N HA 0.235 4.966 4.740 -0.015 0.000 0.275 45 N C -2.241 173.287 175.510 0.031 0.000 1.053 45 N CA -2.165 50.914 53.050 0.048 0.000 0.876 45 N CB 1.769 40.296 38.487 0.068 0.000 1.284 45 N HN 0.260 nan 8.380 nan 0.000 0.518 46 P HA -0.040 nan 4.420 nan 0.000 0.217 46 P C 0.541 177.841 177.300 -0.001 0.000 1.151 46 P CA 0.618 63.723 63.100 0.008 0.000 0.828 46 P CB 0.254 31.956 31.700 0.004 0.000 0.788 47 S N -0.296 115.399 115.700 -0.008 0.000 2.573 47 S HA 0.055 4.516 4.470 -0.015 0.000 0.277 47 S C 1.454 176.045 174.600 -0.014 0.000 1.346 47 S CA -0.337 57.844 58.200 -0.032 0.000 1.034 47 S CB 0.390 63.545 63.200 -0.075 0.000 0.879 47 S HN 0.152 nan 8.310 nan 0.000 0.528 48 R N 1.039 121.524 120.500 -0.024 0.000 2.225 48 R HA 0.209 4.540 4.340 -0.015 0.000 0.194 48 R C 1.497 177.797 176.300 0.001 0.000 0.957 48 R CA 0.769 56.866 56.100 -0.004 0.000 1.042 48 R CB -0.258 30.037 30.300 -0.007 0.000 1.004 48 R HN 0.566 nan 8.270 nan 0.000 0.509 49 S N 0.431 116.115 115.700 -0.026 0.000 2.559 49 S HA 0.332 4.793 4.470 -0.015 0.000 0.226 49 S C 0.448 175.029 174.600 -0.032 0.000 1.030 49 S CA -0.679 57.511 58.200 -0.015 0.000 0.956 49 S CB 0.251 63.434 63.200 -0.027 0.000 0.900 49 S HN 0.071 nan 8.310 nan 0.000 0.510 50 L N 2.727 123.880 121.223 -0.116 0.000 2.257 50 L HA 0.486 4.817 4.340 -0.015 0.000 0.290 50 L C -0.391 176.526 176.870 0.078 0.000 1.044 50 L CA -0.316 54.379 54.840 -0.242 0.000 0.810 50 L CB 0.975 42.594 42.059 -0.734 0.000 1.193 50 L HN 0.179 nan 8.230 nan 0.000 0.425 51 Q N 2.816 122.825 119.800 0.348 0.000 2.316 51 Q HA 0.315 4.646 4.340 -0.015 0.000 0.264 51 Q C -0.111 176.196 176.000 0.512 0.000 0.987 51 Q CA -0.659 55.357 55.803 0.355 0.000 0.852 51 Q CB 2.643 31.536 28.738 0.259 0.000 1.287 51 Q HN 0.468 nan 8.270 nan 0.000 0.448 52 K N 1.173 121.775 120.400 0.337 0.000 2.393 52 K HA 0.238 4.549 4.320 -0.015 0.000 0.193 52 K C 0.140 176.748 176.600 0.013 0.000 1.026 52 K CA 0.500 56.881 56.287 0.157 0.000 1.064 52 K CB 0.532 33.038 32.500 0.011 0.000 0.833 52 K HN 0.473 nan 8.250 nan 0.000 0.521 53 I N -0.084 120.549 120.570 0.104 0.000 2.569 53 I HA 0.228 4.389 4.170 -0.015 0.000 0.296 53 I C -0.446 175.762 176.117 0.152 0.000 1.028 53 I CA -0.742 60.581 61.300 0.037 0.000 1.082 53 I CB 2.165 40.180 38.000 0.026 0.000 1.264 53 I HN -0.158 nan 8.210 nan 0.000 0.429 54 S N 3.564 119.282 115.700 0.031 0.000 2.587 54 S HA 0.288 4.749 4.470 -0.015 0.000 0.269 54 S C -1.456 172.691 174.600 -0.755 0.000 1.154 54 S CA -0.742 57.288 58.200 -0.283 0.000 0.824 54 S CB 1.770 64.907 63.200 -0.104 0.000 1.118 54 S HN 0.682 nan 8.310 nan 0.000 0.462 55 E N 1.691 121.213 120.200 -1.130 0.000 2.313 55 E HA 0.404 4.745 4.350 -0.015 0.000 0.276 55 E C 0.143 176.585 176.600 -0.263 0.000 1.031 55 E CA -0.349 55.565 56.400 -0.809 0.000 0.857 55 E CB 0.677 29.984 29.700 -0.656 0.000 1.040 55 E HN 0.640 nan 8.360 nan 0.000 0.408 56 L N 3.583 124.777 121.223 -0.048 0.000 2.435 56 L HA 0.261 4.592 4.340 -0.015 0.000 0.195 56 L C 0.051 177.048 176.870 0.212 0.000 1.072 56 L CA 0.057 54.944 54.840 0.077 0.000 0.833 56 L CB 0.368 42.529 42.059 0.169 0.000 1.081 56 L HN 0.589 nan 8.230 nan 0.000 0.485 57 Y N -0.778 119.549 120.300 0.045 0.000 2.744 57 Y HA 0.137 4.682 4.550 -0.009 0.000 0.330 57 Y C 0.449 176.399 175.900 0.084 0.000 1.263 57 Y CA -1.128 57.010 58.100 0.064 0.000 1.065 57 Y CB 0.746 39.257 38.460 0.086 0.000 1.306 57 Y HN -0.055 nan 8.280 nan 0.000 0.459 58 D N 0.307 120.625 120.400 -0.138 0.000 2.268 58 D HA -0.229 4.402 4.640 -0.015 0.000 0.189 58 D C 1.074 177.421 176.300 0.078 0.000 1.010 58 D CA 2.024 56.001 54.000 -0.039 0.000 0.862 58 D CB 0.127 40.928 40.800 0.003 0.000 0.943 58 D HN 0.391 nan 8.370 nan 0.000 0.451 59 R N -0.507 120.059 120.500 0.110 0.000 2.508 59 R HA 0.250 4.581 4.340 -0.015 0.000 0.300 59 R C -0.401 175.992 176.300 0.154 0.000 0.970 59 R CA -0.026 56.112 56.100 0.064 0.000 1.102 59 R CB 1.405 31.621 30.300 -0.140 0.000 1.246 59 R HN 0.049 nan 8.270 nan 0.000 0.539 60 V N 0.389 120.437 119.914 0.224 0.000 2.495 60 V HA 0.665 4.776 4.120 -0.015 0.000 0.298 60 V C 0.466 176.732 176.094 0.287 0.000 1.031 60 V CA -0.888 61.569 62.300 0.262 0.000 0.871 60 V CB 1.831 33.809 31.823 0.258 0.000 0.988 60 V HN 0.252 nan 8.190 nan 0.000 0.432 61 G N 2.370 111.391 108.800 0.368 0.000 2.568 61 G HA2 0.767 4.718 3.960 -0.015 0.000 0.313 61 G HA3 0.767 4.718 3.960 -0.015 0.000 0.313 61 G C -1.803 173.291 174.900 0.323 0.000 1.227 61 G CA -0.559 44.772 45.100 0.385 0.000 0.979 61 G HN 0.534 nan 8.290 nan 0.000 0.486 62 F N 0.285 120.169 119.950 -0.110 0.000 2.565 62 F HA 0.764 5.282 4.527 -0.014 0.000 0.313 62 F C -0.358 175.174 175.800 -0.446 0.000 1.091 62 F CA -0.724 57.170 58.000 -0.176 0.000 0.915 62 F CB 2.289 41.225 39.000 -0.108 0.000 1.208 62 F HN 0.791 nan 8.300 nan 0.000 0.453 63 A N 3.613 125.833 122.820 -0.999 0.000 2.520 63 A HA 0.949 5.260 4.320 -0.015 0.000 0.298 63 A C -1.824 175.118 177.584 -1.070 0.000 1.051 63 A CA -0.082 51.448 52.037 -0.846 0.000 0.690 63 A CB 1.242 19.923 19.000 -0.533 0.000 1.281 63 A HN 1.614 nan 8.150 nan 0.000 0.402 64 A N 0.377 122.636 122.820 -0.935 0.000 2.569 64 A HA 1.045 5.356 4.320 -0.015 0.000 0.290 64 A C -0.431 176.652 177.584 -0.834 0.000 1.136 64 A CA -0.128 51.323 52.037 -0.976 0.000 0.710 64 A CB 1.501 19.773 19.000 -1.213 0.000 1.303 64 A HN 2.621 nan 8.150 nan 0.000 0.413 65 A N -0.569 121.918 122.820 -0.556 0.000 2.486 65 A HA 0.988 5.299 4.320 -0.015 0.000 0.300 65 A C 0.216 177.823 177.584 0.038 0.000 1.048 65 A CA 0.316 52.220 52.037 -0.223 0.000 0.696 65 A CB 1.134 20.075 19.000 -0.099 0.000 1.278 65 A HN 2.865 nan 8.150 nan 0.000 0.405 66 G N 0.611 109.563 108.800 0.252 0.000 2.255 66 G HA2 0.152 4.103 3.960 -0.015 0.000 0.216 66 G HA3 0.152 4.103 3.960 -0.015 0.000 0.216 66 G C -0.525 174.591 174.900 0.359 0.000 1.307 66 G CA -0.273 45.002 45.100 0.291 0.000 1.162 66 G HN 0.915 nan 8.290 nan 0.000 0.494 67 K N 0.505 121.016 120.400 0.185 0.000 2.349 67 K HA 0.459 4.770 4.320 -0.015 0.000 0.289 67 K C 1.237 177.658 176.600 -0.297 0.000 1.064 67 K CA -0.262 56.027 56.287 0.002 0.000 0.947 67 K CB 0.209 32.671 32.500 -0.062 0.000 1.007 67 K HN 0.423 nan 8.250 nan 0.000 0.478 68 F N 5.054 124.662 119.950 -0.570 0.000 2.043 68 F HA -0.354 4.165 4.527 -0.013 0.000 0.297 68 F C 1.612 176.919 175.800 -0.820 0.000 1.118 68 F CA 2.699 60.053 58.000 -1.075 0.000 1.202 68 F CB -0.385 38.293 39.000 -0.536 0.000 0.965 68 F HN 0.843 nan 8.300 nan 0.000 0.482 69 N N -0.563 117.906 118.700 -0.383 0.000 2.258 69 N HA -0.219 4.512 4.740 -0.015 0.000 0.187 69 N C 1.410 176.650 175.510 -0.451 0.000 1.012 69 N CA 1.814 54.649 53.050 -0.357 0.000 0.870 69 N CB -0.612 37.788 38.487 -0.144 0.000 0.977 69 N HN 0.546 nan 8.380 nan 0.000 0.434 70 E N -0.327 119.556 120.200 -0.529 0.000 2.086 70 E HA -0.059 4.282 4.350 -0.015 0.000 0.190 70 E C 1.375 177.816 176.600 -0.265 0.000 0.975 70 E CA 0.947 56.974 56.400 -0.621 0.000 0.813 70 E CB -0.154 29.009 29.700 -0.895 0.000 0.768 70 E HN 0.670 nan 8.360 nan 0.000 0.457 71 F N 0.615 120.448 119.950 -0.195 0.000 2.456 71 F HA 0.143 4.660 4.527 -0.017 0.000 0.298 71 F C 1.538 177.266 175.800 -0.120 0.000 1.104 71 F CA 0.643 58.615 58.000 -0.047 0.000 1.435 71 F CB -0.436 38.584 39.000 0.034 0.000 1.078 71 F HN -0.145 nan 8.300 nan 0.000 0.546 72 D N 0.437 120.584 120.400 -0.421 0.000 2.183 72 D HA -0.174 4.457 4.640 -0.015 0.000 0.203 72 D C 2.065 178.241 176.300 -0.208 0.000 0.969 72 D CA 1.047 54.786 54.000 -0.434 0.000 0.842 72 D CB -0.304 39.908 40.800 -0.980 0.000 0.957 72 D HN 0.187 nan 8.370 nan 0.000 0.484 73 N N -0.185 118.425 118.700 -0.151 0.000 2.120 73 N HA -0.134 4.597 4.740 -0.015 0.000 0.188 73 N C 1.563 177.115 175.510 0.071 0.000 1.024 73 N CA 0.677 53.719 53.050 -0.013 0.000 0.852 73 N CB -0.065 38.460 38.487 0.064 0.000 1.003 73 N HN 0.192 nan 8.380 nan 0.000 0.424 74 L N 1.614 122.926 121.223 0.149 0.000 2.093 74 L HA -0.018 4.313 4.340 -0.015 0.000 0.208 74 L C 2.491 179.433 176.870 0.120 0.000 1.085 74 L CA 1.113 56.102 54.840 0.248 0.000 0.755 74 L CB -0.942 41.307 42.059 0.317 0.000 0.904 74 L HN 0.150 nan 8.230 nan 0.000 0.435 75 R N -0.477 119.911 120.500 -0.185 0.000 2.081 75 R HA -0.135 4.196 4.340 -0.015 0.000 0.235 75 R C 2.389 178.522 176.300 -0.278 0.000 1.131 75 R CA 1.251 56.969 56.100 -0.636 0.000 0.960 75 R CB -0.017 29.872 30.300 -0.685 0.000 0.856 75 R HN 0.264 nan 8.270 nan 0.000 0.436 76 R N -0.756 119.661 120.500 -0.140 0.000 2.081 76 R HA -0.063 4.268 4.340 -0.015 0.000 0.235 76 R C 2.359 178.647 176.300 -0.020 0.000 1.131 76 R CA 1.354 57.413 56.100 -0.069 0.000 0.960 76 R CB -0.476 29.797 30.300 -0.046 0.000 0.856 76 R HN 0.373 nan 8.270 nan 0.000 0.436 77 G N -0.052 108.757 108.800 0.015 0.000 2.422 77 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.218 77 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.218 77 G C 1.431 176.343 174.900 0.019 0.000 1.140 77 G CA 0.775 45.896 45.100 0.035 0.000 0.775 77 G HN 0.455 nan 8.290 nan 0.000 0.545 78 G N 0.835 109.634 108.800 -0.001 0.000 2.403 78 G HA2 -0.075 3.876 3.960 -0.015 0.000 0.216 78 G HA3 -0.075 3.876 3.960 -0.015 0.000 0.216 78 G C 1.729 176.654 174.900 0.042 0.000 1.154 78 G CA 0.543 45.608 45.100 -0.058 0.000 0.784 78 G HN 0.427 nan 8.290 nan 0.000 0.538 79 I N 0.089 120.668 120.570 0.016 0.000 2.252 79 I HA -0.154 4.007 4.170 -0.015 0.000 0.245 79 I C 2.812 178.964 176.117 0.059 0.000 1.102 79 I CA 1.208 62.532 61.300 0.040 0.000 1.385 79 I CB -0.050 37.945 38.000 -0.008 0.000 1.064 79 I HN 0.173 nan 8.210 nan 0.000 0.414 80 Q N 0.839 120.666 119.800 0.045 0.000 2.050 80 Q HA -0.255 4.076 4.340 -0.015 0.000 0.202 80 Q C 2.065 178.097 176.000 0.052 0.000 0.980 80 Q CA 2.033 57.860 55.803 0.040 0.000 0.840 80 Q CB -0.497 28.264 28.738 0.039 0.000 0.898 80 Q HN 0.469 nan 8.270 nan 0.000 0.424 81 F N 0.155 120.062 119.950 -0.071 0.000 2.075 81 F HA -0.112 4.413 4.527 -0.005 0.000 0.297 81 F C 1.980 177.722 175.800 -0.097 0.000 1.113 81 F CA 1.754 59.699 58.000 -0.091 0.000 1.218 81 F CB -0.749 38.160 39.000 -0.152 0.000 0.984 81 F HN 0.152 nan 8.300 nan 0.000 0.472 82 A N -0.035 122.795 122.820 0.017 0.000 1.908 82 A HA -0.217 4.094 4.320 -0.015 0.000 0.218 82 A C 1.968 179.393 177.584 -0.264 0.000 1.181 82 A CA 2.095 54.013 52.037 -0.198 0.000 0.627 82 A CB -1.082 17.878 19.000 -0.067 0.000 0.818 82 A HN 0.473 nan 8.150 nan 0.000 0.445 83 D N -0.856 119.547 120.400 0.004 0.000 2.178 83 D HA -0.069 4.562 4.640 -0.015 0.000 0.202 83 D C 1.975 178.291 176.300 0.027 0.000 0.974 83 D CA 1.699 55.770 54.000 0.120 0.000 0.841 83 D CB -0.466 40.402 40.800 0.112 0.000 0.953 83 D HN 0.407 nan 8.370 nan 0.000 0.478 84 T N 0.845 115.350 114.554 -0.081 0.000 2.812 84 T HA -0.061 4.280 4.350 -0.015 0.000 0.264 84 T C 1.928 176.555 174.700 -0.123 0.000 1.042 84 T CA 0.619 62.668 62.100 -0.085 0.000 1.140 84 T CB 0.210 69.000 68.868 -0.129 0.000 0.870 84 T HN 0.024 nan 8.240 nan 0.000 0.445 85 R N 0.885 121.208 120.500 -0.294 0.000 2.075 85 R HA 0.041 4.372 4.340 -0.015 0.000 0.232 85 R C 2.765 179.046 176.300 -0.032 0.000 1.126 85 R CA 1.342 57.320 56.100 -0.204 0.000 0.963 85 R CB -1.239 28.798 30.300 -0.437 0.000 0.858 85 R HN 0.478 nan 8.270 nan 0.000 0.435 86 G N -0.700 108.044 108.800 -0.093 0.000 2.471 86 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.219 86 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.219 86 G C 1.283 176.271 174.900 0.147 0.000 1.125 86 G CA 0.234 45.369 45.100 0.058 0.000 0.775 86 G HN 0.331 nan 8.290 nan 0.000 0.548 87 Y N 1.385 121.672 120.300 -0.022 0.000 2.347 87 Y HA 0.382 4.914 4.550 -0.030 0.000 0.294 87 Y C 2.702 178.523 175.900 -0.132 0.000 1.117 87 Y CA 0.589 58.661 58.100 -0.046 0.000 1.184 87 Y CB -0.058 38.374 38.460 -0.047 0.000 1.047 87 Y HN 0.191 nan 8.280 nan 0.000 0.546 88 A N -1.067 121.583 122.820 -0.283 0.000 1.970 88 A HA 0.010 4.321 4.320 -0.015 0.000 0.216 88 A C 0.885 177.985 177.584 -0.806 0.000 1.170 88 A CA 1.280 52.950 52.037 -0.612 0.000 0.645 88 A CB -0.573 17.994 19.000 -0.722 0.000 0.816 88 A HN 0.506 nan 8.150 nan 0.000 0.447 89 Y N -1.559 118.662 120.300 -0.131 0.000 2.583 89 Y HA 0.533 5.073 4.550 -0.017 0.000 0.116 89 Y C 0.356 176.208 175.900 -0.081 0.000 0.926 89 Y CA -0.317 57.723 58.100 -0.100 0.000 1.758 89 Y CB -0.070 38.338 38.460 -0.086 0.000 1.119 89 Y HN 0.217 nan 8.280 nan 0.000 0.307 90 D N -1.894 118.598 120.400 0.152 0.000 2.579 90 D HA 0.355 4.986 4.640 -0.015 0.000 0.257 90 D C 0.481 176.868 176.300 0.145 0.000 1.176 90 D CA -0.545 53.515 54.000 0.100 0.000 0.914 90 D CB 1.400 42.242 40.800 0.070 0.000 1.431 90 D HN 0.152 nan 8.370 nan 0.000 0.454 91 R N 0.072 120.691 120.500 0.198 0.000 2.083 91 R HA -0.045 4.286 4.340 -0.015 0.000 0.237 91 R C 1.559 178.046 176.300 0.311 0.000 1.137 91 R CA 0.816 57.132 56.100 0.361 0.000 0.951 91 R CB -0.157 30.330 30.300 0.311 0.000 0.851 91 R HN 0.262 nan 8.270 nan 0.000 0.434 92 R N 1.011 121.614 120.500 0.173 0.000 2.341 92 R HA -0.073 4.258 4.340 -0.015 0.000 0.213 92 R C 0.721 177.074 176.300 0.088 0.000 1.082 92 R CA 0.820 56.978 56.100 0.096 0.000 1.017 92 R CB -0.217 30.056 30.300 -0.045 0.000 0.860 92 R HN 0.359 nan 8.270 nan 0.000 0.473 93 D N -0.060 120.384 120.400 0.074 0.000 2.339 93 D HA 0.022 4.653 4.640 -0.015 0.000 0.217 93 D C 0.040 176.330 176.300 -0.017 0.000 1.050 93 D CA 0.251 54.258 54.000 0.013 0.000 0.856 93 D CB 0.696 41.492 40.800 -0.007 0.000 0.922 93 D HN -0.106 nan 8.370 nan 0.000 0.518 94 V N 1.598 121.504 119.914 -0.013 0.000 2.465 94 V HA 0.316 4.427 4.120 -0.015 0.000 0.279 94 V C 0.701 176.824 176.094 0.048 0.000 1.045 94 V CA -0.266 61.980 62.300 -0.090 0.000 0.938 94 V CB 1.469 33.027 31.823 -0.442 0.000 0.986 94 V HN 0.112 nan 8.190 nan 0.000 0.467 95 T N 1.005 115.587 114.554 0.047 0.000 2.887 95 T HA 0.570 4.911 4.350 -0.015 0.000 0.292 95 T C 1.099 175.840 174.700 0.069 0.000 1.087 95 T CA 0.034 62.186 62.100 0.087 0.000 1.009 95 T CB 1.826 70.735 68.868 0.069 0.000 1.203 95 T HN 0.638 nan 8.240 nan 0.000 0.518 96 G N -0.101 108.762 108.800 0.105 0.000 2.422 96 G HA2 -0.119 3.832 3.960 -0.015 0.000 0.218 96 G HA3 -0.119 3.832 3.960 -0.015 0.000 0.218 96 G C 1.427 176.208 174.900 -0.198 0.000 1.140 96 G CA 0.509 45.663 45.100 0.091 0.000 0.775 96 G HN 0.825 nan 8.290 nan 0.000 0.545 97 R N 0.104 120.460 120.500 -0.240 0.000 2.081 97 R HA -0.090 4.241 4.340 -0.015 0.000 0.235 97 R C 2.509 178.619 176.300 -0.317 0.000 1.131 97 R CA 1.820 57.639 56.100 -0.469 0.000 0.960 97 R CB -0.350 29.863 30.300 -0.144 0.000 0.856 97 R HN 0.467 nan 8.270 nan 0.000 0.436 98 Q N 0.184 119.893 119.800 -0.152 0.000 2.084 98 Q HA -0.133 4.198 4.340 -0.015 0.000 0.202 98 Q C 2.221 178.114 176.000 -0.180 0.000 0.978 98 Q CA 1.500 57.249 55.803 -0.090 0.000 0.844 98 Q CB 0.036 28.796 28.738 0.037 0.000 0.898 98 Q HN 0.365 nan 8.270 nan 0.000 0.426 99 L N -0.442 120.688 121.223 -0.154 0.000 2.109 99 L HA -0.081 4.250 4.340 -0.015 0.000 0.207 99 L C 2.387 179.131 176.870 -0.211 0.000 1.086 99 L CA 0.917 55.616 54.840 -0.236 0.000 0.760 99 L CB -0.375 41.664 42.059 -0.033 0.000 0.910 99 L HN 0.225 nan 8.230 nan 0.000 0.437 100 A N -0.142 122.572 122.820 -0.177 0.000 1.902 100 A HA -0.236 4.075 4.320 -0.015 0.000 0.217 100 A C 2.152 179.648 177.584 -0.146 0.000 1.181 100 A CA 1.891 53.847 52.037 -0.135 0.000 0.623 100 A CB -0.630 18.070 19.000 -0.500 0.000 0.818 100 A HN 0.433 nan 8.150 nan 0.000 0.443 101 N N 0.143 118.700 118.700 -0.238 0.000 2.120 101 N HA -0.124 4.607 4.740 -0.015 0.000 0.188 101 N C 1.742 177.119 175.510 -0.223 0.000 1.024 101 N CA 1.623 54.554 53.050 -0.198 0.000 0.852 101 N CB -0.434 37.937 38.487 -0.192 0.000 1.003 101 N HN 0.195 nan 8.380 nan 0.000 0.424 102 V N 0.397 120.082 119.914 -0.381 0.000 2.358 102 V HA -0.209 3.902 4.120 -0.015 0.000 0.246 102 V C 1.657 177.543 176.094 -0.347 0.000 1.047 102 V CA 1.442 63.425 62.300 -0.528 0.000 1.035 102 V CB -0.569 30.586 31.823 -1.114 0.000 0.658 102 V HN 0.263 nan 8.190 nan 0.000 0.452 103 Y N 0.558 120.735 120.300 -0.206 0.000 2.181 103 Y HA -0.104 4.442 4.550 -0.007 0.000 0.288 103 Y C 2.487 178.335 175.900 -0.087 0.000 1.146 103 Y CA 1.166 59.204 58.100 -0.103 0.000 1.164 103 Y CB -1.151 37.289 38.460 -0.033 0.000 0.982 103 Y HN 0.288 nan 8.280 nan 0.000 0.515 104 A N -0.300 122.552 122.820 0.053 0.000 1.902 104 A HA -0.261 4.050 4.320 -0.015 0.000 0.217 104 A C 2.264 179.829 177.584 -0.032 0.000 1.181 104 A CA 1.839 53.871 52.037 -0.008 0.000 0.623 104 A CB -0.796 18.179 19.000 -0.042 0.000 0.818 104 A HN 0.522 nan 8.150 nan 0.000 0.443 105 Q N -0.723 119.041 119.800 -0.060 0.000 2.084 105 Q HA -0.158 4.173 4.340 -0.015 0.000 0.202 105 Q C 1.974 177.947 176.000 -0.046 0.000 0.978 105 Q CA 2.070 57.836 55.803 -0.063 0.000 0.844 105 Q CB -0.284 28.399 28.738 -0.092 0.000 0.898 105 Q HN 0.596 nan 8.270 nan 0.000 0.426 106 T N 1.683 116.210 114.554 -0.045 0.000 2.777 106 T HA -0.101 4.240 4.350 -0.015 0.000 0.266 106 T C 1.759 176.444 174.700 -0.024 0.000 1.040 106 T CA 0.704 62.785 62.100 -0.032 0.000 1.141 106 T CB -0.086 68.778 68.868 -0.007 0.000 0.868 106 T HN 0.147 nan 8.240 nan 0.000 0.444 107 L N 1.326 122.558 121.223 0.015 0.000 2.046 107 L HA 0.056 4.386 4.340 -0.015 0.000 0.208 107 L C 2.826 179.723 176.870 0.044 0.000 1.077 107 L CA 1.782 56.638 54.840 0.025 0.000 0.747 107 L CB -1.737 40.349 42.059 0.045 0.000 0.896 107 L HN 0.373 nan 8.230 nan 0.000 0.432 108 G N -1.692 107.118 108.800 0.015 0.000 2.418 108 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.217 108 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.217 108 G C 1.545 176.497 174.900 0.086 0.000 1.158 108 G CA 1.210 46.335 45.100 0.042 0.000 0.771 108 G HN 0.375 nan 8.290 nan 0.000 0.545 109 T N 1.434 116.005 114.554 0.028 0.000 2.746 109 T HA -0.039 4.302 4.350 -0.015 0.000 0.267 109 T C 2.378 177.084 174.700 0.010 0.000 1.039 109 T CA 0.953 63.062 62.100 0.015 0.000 1.142 109 T CB -0.137 68.721 68.868 -0.017 0.000 0.866 109 T HN 0.267 nan 8.240 nan 0.000 0.444 110 I N 0.130 120.685 120.570 -0.025 0.000 2.315 110 I HA -0.104 4.057 4.170 -0.015 0.000 0.248 110 I C 2.118 178.252 176.117 0.028 0.000 1.117 110 I CA 1.211 62.462 61.300 -0.080 0.000 1.404 110 I CB -0.398 37.431 38.000 -0.285 0.000 1.071 110 I HN 0.133 nan 8.210 nan 0.000 0.419 111 F N 1.492 121.428 119.950 -0.022 0.000 2.171 111 F HA -0.224 4.293 4.527 -0.016 0.000 0.300 111 F C 2.389 178.205 175.800 0.028 0.000 1.090 111 F CA 1.839 59.862 58.000 0.038 0.000 1.293 111 F CB -0.180 38.861 39.000 0.068 0.000 1.013 111 F HN -0.057 nan 8.300 nan 0.000 0.486 112 T N -0.499 114.128 114.554 0.123 0.000 2.925 112 T HA -0.045 4.296 4.350 -0.015 0.000 0.245 112 T C 1.740 176.432 174.700 -0.014 0.000 1.025 112 T CA 0.921 63.047 62.100 0.042 0.000 1.149 112 T CB -0.089 68.834 68.868 0.092 0.000 0.866 112 T HN 0.147 nan 8.240 nan 0.000 0.437 113 E N 1.643 121.841 120.200 -0.004 0.000 2.072 113 E HA -0.001 4.340 4.350 -0.015 0.000 0.191 113 E C 1.239 177.823 176.600 -0.027 0.000 0.985 113 E CA 0.577 56.968 56.400 -0.015 0.000 0.801 113 E CB -0.230 29.463 29.700 -0.011 0.000 0.750 113 E HN 0.514 nan 8.360 nan 0.000 0.452 114 Q N -0.393 119.386 119.800 -0.034 0.000 2.417 114 Q HA 0.287 4.618 4.340 -0.015 0.000 0.241 114 Q C 1.002 176.983 176.000 -0.031 0.000 1.008 114 Q CA 0.134 55.921 55.803 -0.026 0.000 0.901 114 Q CB 1.257 29.981 28.738 -0.022 0.000 1.259 114 Q HN 0.116 nan 8.270 nan 0.000 0.489 115 A N 3.158 125.972 122.820 -0.011 0.000 1.858 115 A HA -0.111 4.200 4.320 -0.015 0.000 0.216 115 A C 0.577 178.146 177.584 -0.025 0.000 1.190 115 A CA 1.431 53.458 52.037 -0.017 0.000 0.617 115 A CB -0.036 18.963 19.000 -0.001 0.000 0.827 115 A HN 0.579 nan 8.150 nan 0.000 0.443 116 K N 0.495 120.899 120.400 0.008 0.000 2.292 116 K HA 0.395 4.706 4.320 -0.015 0.000 0.257 116 K C -2.964 173.678 176.600 0.070 0.000 0.940 116 K CA -2.448 53.849 56.287 0.017 0.000 0.811 116 K CB 1.788 34.310 32.500 0.036 0.000 1.120 116 K HN 0.113 nan 8.250 nan 0.000 0.428 117 P HA 0.020 nan 4.420 nan 0.000 0.274 117 P C -0.904 176.592 177.300 0.326 0.000 1.237 117 P CA -0.286 62.898 63.100 0.140 0.000 0.793 117 P CB 0.426 32.167 31.700 0.067 0.000 0.977 118 Y N 0.459 120.845 120.300 0.144 0.000 2.402 118 Y HA 0.067 4.608 4.550 -0.014 0.000 0.333 118 Y C 1.334 177.320 175.900 0.143 0.000 1.076 118 Y CA -0.251 57.926 58.100 0.129 0.000 1.299 118 Y CB -0.110 38.434 38.460 0.139 0.000 1.197 118 Y HN 0.373 nan 8.280 nan 0.000 0.517 119 E N 3.425 123.725 120.200 0.166 0.000 2.148 119 E HA 0.289 4.630 4.350 -0.015 0.000 0.308 119 E C -0.624 176.068 176.600 0.154 0.000 1.278 119 E CA -0.276 56.190 56.400 0.108 0.000 1.368 119 E CB -0.078 29.646 29.700 0.039 0.000 1.229 119 E HN 0.389 nan 8.360 nan 0.000 0.494 120 V N -1.878 118.173 119.914 0.228 0.000 3.078 120 V HA 0.591 4.702 4.120 -0.015 0.000 0.311 120 V C -0.771 175.428 176.094 0.175 0.000 1.138 120 V CA -1.056 61.376 62.300 0.219 0.000 1.007 120 V CB 2.467 34.449 31.823 0.265 0.000 1.045 120 V HN 0.233 nan 8.190 nan 0.000 0.432 121 E N 1.542 121.778 120.200 0.060 0.000 2.274 121 E HA 0.627 4.968 4.350 -0.015 0.000 0.269 121 E C -2.108 174.401 176.600 -0.152 0.000 0.891 121 E CA -0.666 55.730 56.400 -0.005 0.000 0.784 121 E CB 1.985 31.695 29.700 0.017 0.000 1.225 121 E HN 0.700 nan 8.360 nan 0.000 0.412 122 L N 2.840 123.951 121.223 -0.186 0.000 2.334 122 L HA 0.534 4.865 4.340 -0.015 0.000 0.273 122 L C -0.721 175.989 176.870 -0.268 0.000 1.013 122 L CA -0.820 53.805 54.840 -0.358 0.000 0.816 122 L CB 1.662 43.483 42.059 -0.398 0.000 1.278 122 L HN 0.653 nan 8.230 nan 0.000 0.431 123 C N 3.080 122.167 119.300 -0.355 0.000 2.396 123 C HA 0.817 5.268 4.460 -0.015 0.000 0.321 123 C C -0.698 174.264 174.990 -0.047 0.000 1.233 123 C CA -0.507 58.441 59.018 -0.116 0.000 1.440 123 C CB 0.795 28.527 27.740 -0.014 0.000 2.110 123 C HN 0.521 nan 8.230 nan 0.000 0.473 124 V N 5.798 125.806 119.914 0.156 0.000 2.417 124 V HA 0.818 4.929 4.120 -0.015 0.000 0.291 124 V C 0.469 176.789 176.094 0.377 0.000 1.024 124 V CA -0.036 62.438 62.300 0.291 0.000 0.861 124 V CB 1.363 33.375 31.823 0.314 0.000 0.985 124 V HN 1.131 nan 8.190 nan 0.000 0.436 125 A N 4.215 127.272 122.820 0.395 0.000 2.401 125 A HA 0.894 5.205 4.320 -0.015 0.000 0.310 125 A C -0.695 177.067 177.584 0.296 0.000 1.075 125 A CA -0.608 51.627 52.037 0.330 0.000 0.746 125 A CB 1.720 20.916 19.000 0.326 0.000 1.277 125 A HN 0.795 nan 8.150 nan 0.000 0.425 126 E N 0.955 121.281 120.200 0.210 0.000 2.292 126 E HA 0.569 4.910 4.350 -0.015 0.000 0.272 126 E C -1.132 175.520 176.600 0.088 0.000 0.881 126 E CA -0.661 55.840 56.400 0.168 0.000 0.754 126 E CB 2.067 31.882 29.700 0.191 0.000 1.201 126 E HN 0.775 nan 8.360 nan 0.000 0.425 127 V N 0.389 120.336 119.914 0.054 0.000 3.096 127 V HA 0.917 5.028 4.120 -0.015 0.000 0.319 127 V C 0.275 176.351 176.094 -0.029 0.000 1.103 127 V CA -0.647 61.657 62.300 0.006 0.000 1.016 127 V CB 1.194 33.016 31.823 -0.001 0.000 1.090 127 V HN 0.799 nan 8.190 nan 0.000 0.449 128 A N 0.458 123.266 122.820 -0.020 0.000 2.346 128 A HA 0.424 4.735 4.320 -0.015 0.000 0.252 128 A C 0.328 177.899 177.584 -0.022 0.000 1.089 128 A CA -0.328 51.710 52.037 0.002 0.000 0.797 128 A CB -0.322 18.695 19.000 0.028 0.000 1.047 128 A HN 0.997 nan 8.150 nan 0.000 0.494 129 H N -0.794 118.326 119.070 0.082 0.000 2.607 129 H HA 0.094 4.640 4.556 -0.016 0.000 0.367 129 H C -0.556 174.851 175.328 0.133 0.000 1.181 129 H CA 0.392 56.509 56.048 0.114 0.000 1.402 129 H CB 0.434 30.260 29.762 0.105 0.000 1.474 129 H HN 0.656 nan 8.280 nan 0.000 0.596 130 Y N 0.595 120.987 120.300 0.154 0.000 2.805 130 Y HA -0.016 4.525 4.550 -0.016 0.000 0.331 130 Y C 1.392 177.338 175.900 0.076 0.000 1.241 130 Y CA 1.280 59.432 58.100 0.087 0.000 1.546 130 Y CB -0.137 38.368 38.460 0.075 0.000 1.248 130 Y HN 0.965 nan 8.280 nan 0.000 0.559 131 G N 3.810 112.340 108.800 -0.450 0.000 2.155 131 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.257 131 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.257 131 G C 0.081 174.900 174.900 -0.135 0.000 0.983 131 G CA 0.365 45.233 45.100 -0.386 0.000 0.676 131 G HN 0.681 nan 8.290 nan 0.000 0.528 132 E N -0.434 119.740 120.200 -0.044 0.000 2.212 132 E HA 0.623 4.964 4.350 -0.015 0.000 0.270 132 E C -0.354 176.243 176.600 -0.005 0.000 0.956 132 E CA -0.371 56.033 56.400 0.007 0.000 0.825 132 E CB 1.348 31.098 29.700 0.083 0.000 1.167 132 E HN 0.059 nan 8.360 nan 0.000 0.400 133 T N 3.076 117.629 114.554 -0.002 0.000 2.842 133 T HA 0.382 4.723 4.350 -0.015 0.000 0.308 133 T C -1.201 173.501 174.700 0.004 0.000 1.041 133 T CA -0.461 61.634 62.100 -0.008 0.000 0.964 133 T CB 0.074 68.932 68.868 -0.017 0.000 0.972 133 T HN 0.358 nan 8.240 nan 0.000 0.460 134 K N 4.111 124.514 120.400 0.004 0.000 2.557 134 K HA 0.374 4.685 4.320 -0.015 0.000 0.257 134 K C -0.703 175.893 176.600 -0.006 0.000 0.933 134 K CA -0.833 55.458 56.287 0.008 0.000 0.820 134 K CB 1.632 34.151 32.500 0.032 0.000 1.330 134 K HN 0.535 nan 8.250 nan 0.000 0.432 135 R N 2.944 123.436 120.500 -0.013 0.000 2.491 135 R HA 0.188 4.519 4.340 -0.015 0.000 0.283 135 R C -2.243 174.036 176.300 -0.034 0.000 1.072 135 R CA -1.529 54.555 56.100 -0.026 0.000 1.048 135 R CB 0.236 30.515 30.300 -0.035 0.000 0.983 135 R HN 0.354 nan 8.270 nan 0.000 0.450 136 P HA -0.054 nan 4.420 nan 0.000 0.266 136 P C -0.932 176.320 177.300 -0.079 0.000 1.195 136 P CA 0.420 63.495 63.100 -0.043 0.000 0.768 136 P CB 0.558 32.232 31.700 -0.044 0.000 0.838 137 E N 1.779 121.939 120.200 -0.065 0.000 2.171 137 E HA 0.488 4.829 4.350 -0.015 0.000 0.271 137 E C -0.874 175.598 176.600 -0.213 0.000 0.916 137 E CA -0.517 55.778 56.400 -0.176 0.000 0.774 137 E CB 0.869 30.520 29.700 -0.081 0.000 1.128 137 E HN 0.301 nan 8.360 nan 0.000 0.403 138 L N 3.837 124.818 121.223 -0.403 0.000 2.376 138 L HA 0.469 4.800 4.340 -0.015 0.000 0.275 138 L C -1.355 175.245 176.870 -0.450 0.000 0.987 138 L CA -0.754 53.923 54.840 -0.270 0.000 0.828 138 L CB 0.877 42.834 42.059 -0.170 0.000 1.249 138 L HN 0.528 nan 8.230 nan 0.000 0.409 139 Y N 2.059 122.364 120.300 0.008 0.000 2.364 139 Y HA 0.557 5.101 4.550 -0.010 0.000 0.340 139 Y C -0.064 175.824 175.900 -0.019 0.000 0.975 139 Y CA -0.709 57.386 58.100 -0.008 0.000 1.089 139 Y CB 1.916 40.386 38.460 0.017 0.000 1.192 139 Y HN 0.440 nan 8.280 nan 0.000 0.454 140 R N 3.811 124.366 120.500 0.092 0.000 2.338 140 R HA 0.668 4.999 4.340 -0.015 0.000 0.317 140 R C -1.892 174.416 176.300 0.013 0.000 0.968 140 R CA -0.650 55.463 56.100 0.022 0.000 0.849 140 R CB 0.574 30.863 30.300 -0.019 0.000 1.128 140 R HN 0.746 nan 8.270 nan 0.000 0.448 141 I N 3.725 124.283 120.570 -0.019 0.000 2.406 141 I HA 0.236 4.397 4.170 -0.015 0.000 0.290 141 I C 0.488 176.561 176.117 -0.073 0.000 0.999 141 I CA -0.333 60.944 61.300 -0.038 0.000 1.124 141 I CB 2.100 40.094 38.000 -0.010 0.000 1.289 141 I HN 0.663 nan 8.210 nan 0.000 0.441 142 T N 1.361 115.839 114.554 -0.127 0.000 2.923 142 T HA 0.306 4.647 4.350 -0.015 0.000 0.281 142 T C 1.268 175.853 174.700 -0.192 0.000 0.995 142 T CA -0.419 61.573 62.100 -0.180 0.000 0.985 142 T CB 0.560 69.213 68.868 -0.359 0.000 1.114 142 T HN 0.591 nan 8.240 nan 0.000 0.548 143 Y N 0.647 120.943 120.300 -0.007 0.000 2.228 143 Y HA -0.167 4.374 4.550 -0.015 0.000 0.285 143 Y C 1.721 177.585 175.900 -0.059 0.000 1.178 143 Y CA 1.663 59.795 58.100 0.053 0.000 1.202 143 Y CB -1.092 37.453 38.460 0.142 0.000 0.974 143 Y HN 0.684 nan 8.280 nan 0.000 0.527 144 D N -0.841 119.151 120.400 -0.680 0.000 2.339 144 D HA 0.155 4.786 4.640 -0.015 0.000 0.217 144 D C 1.740 177.768 176.300 -0.452 0.000 1.050 144 D CA 0.661 54.106 54.000 -0.925 0.000 0.856 144 D CB 0.078 40.071 40.800 -1.345 0.000 0.922 144 D HN 0.589 nan 8.370 nan 0.000 0.518 145 G N 0.054 108.684 108.800 -0.284 0.000 2.159 145 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.227 145 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.227 145 G C 0.153 174.956 174.900 -0.162 0.000 0.986 145 G CA 0.099 45.104 45.100 -0.159 0.000 0.651 145 G HN 0.367 nan 8.290 nan 0.000 0.523 146 S N 0.093 115.656 115.700 -0.228 0.000 2.549 146 S HA 0.589 5.050 4.470 -0.015 0.000 0.279 146 S C 0.224 174.755 174.600 -0.115 0.000 1.321 146 S CA 0.127 58.222 58.200 -0.176 0.000 1.054 146 S CB 1.576 64.644 63.200 -0.220 0.000 0.899 146 S HN 0.725 nan 8.310 nan 0.000 0.497 147 I N 2.138 122.667 120.570 -0.068 0.000 2.545 147 I HA 0.721 4.882 4.170 -0.015 0.000 0.292 147 I C -0.769 175.350 176.117 0.004 0.000 1.040 147 I CA -0.720 60.570 61.300 -0.016 0.000 1.068 147 I CB 1.352 39.353 38.000 0.003 0.000 1.251 147 I HN 0.682 nan 8.210 nan 0.000 0.424 148 A N 5.364 128.199 122.820 0.026 0.000 2.414 148 A HA 0.528 4.839 4.320 -0.015 0.000 0.306 148 A C -1.541 176.045 177.584 0.004 0.000 1.054 148 A CA -0.585 51.451 52.037 -0.001 0.000 0.724 148 A CB 1.509 20.482 19.000 -0.044 0.000 1.267 148 A HN 0.690 nan 8.150 nan 0.000 0.418 149 D N 1.840 122.208 120.400 -0.052 0.000 2.329 149 D HA 0.323 4.954 4.640 -0.015 0.000 0.232 149 D C -0.759 175.402 176.300 -0.232 0.000 1.088 149 D CA 0.032 53.921 54.000 -0.185 0.000 0.835 149 D CB 0.897 41.613 40.800 -0.140 0.000 1.078 149 D HN 0.444 nan 8.370 nan 0.000 0.495 150 E N 4.681 124.700 120.200 -0.302 0.000 2.158 150 E HA 0.229 4.570 4.350 -0.015 0.000 0.271 150 E C -1.720 174.650 176.600 -0.383 0.000 0.911 150 E CA -1.750 54.459 56.400 -0.317 0.000 0.767 150 E CB 2.121 31.641 29.700 -0.300 0.000 1.120 150 E HN 0.307 nan 8.360 nan 0.000 0.405 151 P HA -0.107 nan 4.420 nan 0.000 0.216 151 P C 0.632 177.504 177.300 -0.713 0.000 1.153 151 P CA 1.532 64.272 63.100 -0.599 0.000 0.844 151 P CB 0.325 31.575 31.700 -0.750 0.000 0.787 152 H N -2.278 116.551 119.070 -0.400 0.000 2.426 152 H HA 0.319 4.867 4.556 -0.014 0.000 0.286 152 H C 0.477 175.578 175.328 -0.377 0.000 0.990 152 H CA 0.093 55.860 56.048 -0.468 0.000 1.237 152 H CB 0.093 29.373 29.762 -0.804 0.000 1.466 152 H HN 0.141 nan 8.280 nan 0.000 0.525 153 F N -1.309 118.508 119.950 -0.223 0.000 2.668 153 F HA 0.681 5.199 4.527 -0.015 0.000 0.309 153 F C -1.756 173.982 175.800 -0.103 0.000 1.117 153 F CA -1.677 56.228 58.000 -0.158 0.000 0.951 153 F CB 1.103 39.993 39.000 -0.183 0.000 1.323 153 F HN -0.286 nan 8.300 nan 0.000 0.451 154 V N 2.094 122.149 119.914 0.236 0.000 2.656 154 V HA 0.753 4.864 4.120 -0.015 0.000 0.307 154 V C -1.028 175.178 176.094 0.187 0.000 1.051 154 V CA -0.837 61.552 62.300 0.148 0.000 0.893 154 V CB 1.883 33.743 31.823 0.062 0.000 0.999 154 V HN 0.807 nan 8.190 nan 0.000 0.426 155 V N 5.604 125.610 119.914 0.154 0.000 2.531 155 V HA 0.633 4.744 4.120 -0.015 0.000 0.301 155 V C -0.346 175.780 176.094 0.053 0.000 1.034 155 V CA -0.368 61.990 62.300 0.097 0.000 0.865 155 V CB 1.746 33.625 31.823 0.092 0.000 0.995 155 V HN 0.880 nan 8.190 nan 0.000 0.424 156 M N 2.744 122.359 119.600 0.025 0.000 2.501 156 M HA 0.797 5.268 4.480 -0.015 0.000 0.293 156 M C 0.260 176.563 176.300 0.004 0.000 1.192 156 M CA -0.347 54.956 55.300 0.004 0.000 0.886 156 M CB 2.451 35.028 32.600 -0.039 0.000 1.710 156 M HN 0.950 nan 8.290 nan 0.000 0.457 157 G N 0.922 109.732 108.800 0.017 0.000 2.750 157 G HA2 0.287 4.238 3.960 -0.015 0.000 0.686 157 G HA3 0.287 4.238 3.960 -0.015 0.000 0.686 157 G C 0.170 175.088 174.900 0.030 0.000 1.395 157 G CA -0.085 45.031 45.100 0.027 0.000 0.918 157 G HN 1.644 nan 8.290 nan 0.000 0.594 158 G N 0.229 109.049 108.800 0.034 0.000 2.550 158 G HA2 0.087 4.038 3.960 -0.015 0.000 0.277 158 G HA3 0.087 4.038 3.960 -0.015 0.000 0.277 158 G C 0.560 175.477 174.900 0.028 0.000 1.190 158 G CA 0.879 45.996 45.100 0.029 0.000 0.971 158 G HN 2.241 nan 8.290 nan 0.000 0.559 159 T N 1.645 116.213 114.554 0.022 0.000 3.364 159 T HA 0.459 4.800 4.350 -0.015 0.000 0.323 159 T C 1.860 176.571 174.700 0.019 0.000 1.323 159 T CA 0.971 63.083 62.100 0.020 0.000 1.073 159 T CB 0.287 69.164 68.868 0.015 0.000 1.150 159 T HN 1.120 nan 8.240 nan 0.000 0.727 160 T N 0.507 115.077 114.554 0.027 0.000 2.746 160 T HA -0.160 4.181 4.350 -0.015 0.000 0.267 160 T C 1.645 176.363 174.700 0.030 0.000 1.039 160 T CA 0.966 63.085 62.100 0.031 0.000 1.142 160 T CB -0.143 68.750 68.868 0.042 0.000 0.866 160 T HN 0.385 nan 8.240 nan 0.000 0.444 161 E N 2.366 122.583 120.200 0.028 0.000 2.051 161 E HA 0.003 4.344 4.350 -0.015 0.000 0.192 161 E C -0.314 176.295 176.600 0.015 0.000 0.991 161 E CA 1.362 57.778 56.400 0.027 0.000 0.799 161 E CB -1.510 28.205 29.700 0.025 0.000 0.748 161 E HN 0.475 nan 8.360 nan 0.000 0.449 162 P HA -0.104 nan 4.420 nan 0.000 0.215 162 P C 1.168 178.458 177.300 -0.017 0.000 1.157 162 P CA 1.092 64.190 63.100 -0.003 0.000 0.863 162 P CB 0.013 31.712 31.700 -0.002 0.000 0.787 163 I N -0.635 119.925 120.570 -0.016 0.000 2.226 163 I HA -0.246 3.915 4.170 -0.015 0.000 0.245 163 I C 2.330 178.397 176.117 -0.082 0.000 1.100 163 I CA 1.556 62.830 61.300 -0.043 0.000 1.374 163 I CB -1.032 36.949 38.000 -0.033 0.000 1.057 163 I HN -0.091 nan 8.210 nan 0.000 0.413 164 A N 1.303 124.101 122.820 -0.038 0.000 1.902 164 A HA -0.202 4.109 4.320 -0.015 0.000 0.217 164 A C 2.092 179.647 177.584 -0.049 0.000 1.181 164 A CA 1.888 53.909 52.037 -0.026 0.000 0.623 164 A CB -0.644 18.423 19.000 0.111 0.000 0.818 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 N N 0.514 119.205 118.700 -0.015 0.000 2.120 165 N HA -0.097 4.634 4.740 -0.015 0.000 0.188 165 N C 1.898 177.382 175.510 -0.044 0.000 1.024 165 N CA 1.570 54.615 53.050 -0.008 0.000 0.852 165 N CB -0.632 37.858 38.487 0.004 0.000 1.003 165 N HN 0.466 nan 8.380 nan 0.000 0.424 166 A N 1.298 124.078 122.820 -0.067 0.000 1.902 166 A HA -0.066 4.245 4.320 -0.015 0.000 0.217 166 A C 2.405 179.915 177.584 -0.123 0.000 1.181 166 A CA 0.969 52.961 52.037 -0.076 0.000 0.623 166 A CB -0.797 18.160 19.000 -0.071 0.000 0.818 166 A HN 0.216 nan 8.150 nan 0.000 0.443 167 L N -0.876 120.204 121.223 -0.239 0.000 2.046 167 L HA -0.191 4.140 4.340 -0.015 0.000 0.208 167 L C 2.668 179.362 176.870 -0.293 0.000 1.077 167 L CA 1.740 56.343 54.840 -0.396 0.000 0.747 167 L CB -0.371 41.151 42.059 -0.896 0.000 0.896 167 L HN 0.411 nan 8.230 nan 0.000 0.432 168 K N -0.173 120.112 120.400 -0.193 0.000 2.063 168 K HA -0.244 4.067 4.320 -0.015 0.000 0.208 168 K C 2.122 178.759 176.600 0.062 0.000 1.048 168 K CA 1.490 57.826 56.287 0.080 0.000 0.928 168 K CB -0.010 32.577 32.500 0.145 0.000 0.713 168 K HN 0.258 nan 8.250 nan 0.000 0.442 169 E N 0.056 120.262 120.200 0.011 0.000 2.072 169 E HA -0.106 4.235 4.350 -0.015 0.000 0.191 169 E C 1.391 177.999 176.600 0.013 0.000 0.985 169 E CA 1.358 57.766 56.400 0.014 0.000 0.801 169 E CB 0.172 29.871 29.700 -0.002 0.000 0.750 169 E HN 0.246 nan 8.360 nan 0.000 0.452 170 S N -0.394 115.304 115.700 -0.003 0.000 2.548 170 S HA -0.018 4.443 4.470 -0.015 0.000 0.215 170 S C 0.475 175.084 174.600 0.015 0.000 0.976 170 S CA -0.387 57.809 58.200 -0.008 0.000 0.908 170 S CB -0.273 62.908 63.200 -0.033 0.000 0.781 170 S HN 0.270 nan 8.310 nan 0.000 0.519 171 Y N 3.284 123.544 120.300 -0.066 0.000 2.620 171 Y HA 0.353 4.894 4.550 -0.015 0.000 0.330 171 Y C 0.149 176.027 175.900 -0.037 0.000 1.186 171 Y CA -0.654 57.423 58.100 -0.038 0.000 1.467 171 Y CB 0.093 38.569 38.460 0.027 0.000 1.262 171 Y HN 0.197 nan 8.280 nan 0.000 0.550 172 A N 6.088 128.442 122.820 -0.777 0.000 2.343 172 A HA 0.350 4.661 4.320 -0.015 0.000 0.316 172 A C 0.618 177.675 177.584 -0.878 0.000 1.104 172 A CA -0.661 51.036 52.037 -0.566 0.000 0.768 172 A CB 0.868 19.686 19.000 -0.304 0.000 1.213 172 A HN 0.922 nan 8.150 nan 0.000 0.456 173 E N 1.430 121.373 120.200 -0.429 0.000 2.077 173 E HA -0.141 4.200 4.350 -0.015 0.000 0.193 173 E C 0.143 176.703 176.600 -0.066 0.000 0.989 173 E CA 0.990 57.307 56.400 -0.137 0.000 0.800 173 E CB 0.140 29.894 29.700 0.090 0.000 0.746 173 E HN 0.645 nan 8.360 nan 0.000 0.452 174 N N 0.215 118.870 118.700 -0.075 0.000 2.389 174 N HA 0.184 4.915 4.740 -0.015 0.000 0.260 174 N C -0.759 174.742 175.510 -0.013 0.000 1.191 174 N CA -0.030 53.007 53.050 -0.023 0.000 0.885 174 N CB 0.838 39.318 38.487 -0.013 0.000 1.162 174 N HN 0.018 nan 8.380 nan 0.000 0.512 175 A N 0.351 123.142 122.820 -0.050 0.000 2.466 175 A HA 0.183 4.494 4.320 -0.015 0.000 0.238 175 A C 0.961 178.591 177.584 0.076 0.000 1.074 175 A CA 0.039 52.056 52.037 -0.034 0.000 0.774 175 A CB 0.287 19.218 19.000 -0.115 0.000 1.015 175 A HN 0.231 nan 8.150 nan 0.000 0.498 176 S N 0.082 115.802 115.700 0.033 0.000 2.600 176 S HA 0.180 4.641 4.470 -0.015 0.000 0.265 176 S C 1.267 175.850 174.600 -0.028 0.000 1.325 176 S CA -0.079 58.155 58.200 0.056 0.000 1.002 176 S CB 0.277 63.483 63.200 0.009 0.000 0.921 176 S HN 1.126 nan 8.310 nan 0.000 0.554 177 L N 4.112 125.297 121.223 -0.064 0.000 2.046 177 L HA -0.018 4.313 4.340 -0.015 0.000 0.208 177 L C 2.324 179.042 176.870 -0.252 0.000 1.077 177 L CA 2.464 57.081 54.840 -0.373 0.000 0.747 177 L CB -1.516 40.401 42.059 -0.235 0.000 0.896 177 L HN 0.885 nan 8.230 nan 0.000 0.432 178 T N -0.593 113.884 114.554 -0.128 0.000 2.746 178 T HA -0.138 4.203 4.350 -0.015 0.000 0.267 178 T C 1.492 176.134 174.700 -0.097 0.000 1.039 178 T CA 1.397 63.438 62.100 -0.098 0.000 1.142 178 T CB -0.420 68.413 68.868 -0.059 0.000 0.866 178 T HN 0.393 nan 8.240 nan 0.000 0.444 179 D N 1.674 122.020 120.400 -0.089 0.000 2.097 179 D HA -0.015 4.616 4.640 -0.015 0.000 0.195 179 D C 2.437 178.677 176.300 -0.100 0.000 0.989 179 D CA 1.348 55.300 54.000 -0.081 0.000 0.827 179 D CB -0.565 40.194 40.800 -0.069 0.000 0.966 179 D HN 0.418 nan 8.370 nan 0.000 0.456 180 A N 0.736 123.475 122.820 -0.134 0.000 1.933 180 A HA -0.130 4.181 4.320 -0.015 0.000 0.218 180 A C 2.154 179.659 177.584 -0.130 0.000 1.175 180 A CA 0.904 52.859 52.037 -0.137 0.000 0.628 180 A CB -0.629 18.254 19.000 -0.195 0.000 0.814 180 A HN 0.219 nan 8.150 nan 0.000 0.444 181 L N -0.241 120.888 121.223 -0.157 0.000 2.056 181 L HA -0.093 4.238 4.340 -0.015 0.000 0.207 181 L C 2.415 179.239 176.870 -0.076 0.000 1.078 181 L CA 1.840 56.610 54.840 -0.117 0.000 0.749 181 L CB -0.530 41.457 42.059 -0.121 0.000 0.901 181 L HN 0.332 nan 8.230 nan 0.000 0.433 182 R N -0.674 119.783 120.500 -0.072 0.000 2.075 182 R HA -0.057 4.274 4.340 -0.015 0.000 0.232 182 R C 2.301 178.569 176.300 -0.052 0.000 1.126 182 R CA 1.712 57.779 56.100 -0.055 0.000 0.963 182 R CB -0.420 29.850 30.300 -0.051 0.000 0.858 182 R HN 0.387 nan 8.270 nan 0.000 0.435 183 I N 0.499 121.034 120.570 -0.058 0.000 2.361 183 I HA -0.266 3.895 4.170 -0.015 0.000 0.251 183 I C 2.471 178.555 176.117 -0.055 0.000 1.133 183 I CA 1.211 62.479 61.300 -0.054 0.000 1.413 183 I CB -0.242 37.727 38.000 -0.052 0.000 1.073 183 I HN 0.208 nan 8.210 nan 0.000 0.424 184 A N 0.113 122.903 122.820 -0.051 0.000 1.874 184 A HA -0.067 4.244 4.320 -0.015 0.000 0.214 184 A C 2.350 179.910 177.584 -0.040 0.000 1.189 184 A CA 1.031 53.040 52.037 -0.047 0.000 0.615 184 A CB -0.757 18.222 19.000 -0.034 0.000 0.830 184 A HN 0.188 nan 8.150 nan 0.000 0.443 185 V N 0.108 120.000 119.914 -0.036 0.000 2.490 185 V HA -0.211 3.900 4.120 -0.015 0.000 0.250 185 V C 2.958 179.035 176.094 -0.029 0.000 1.061 185 V CA 1.805 64.089 62.300 -0.027 0.000 1.064 185 V CB -1.108 30.699 31.823 -0.026 0.000 0.670 185 V HN 0.588 nan 8.190 nan 0.000 0.461 186 A N 0.006 122.804 122.820 -0.035 0.000 1.929 186 A HA 0.032 4.343 4.320 -0.015 0.000 0.216 186 A C 2.373 179.934 177.584 -0.039 0.000 1.176 186 A CA 1.651 53.668 52.037 -0.035 0.000 0.628 186 A CB -0.593 18.385 19.000 -0.037 0.000 0.816 186 A HN 0.539 nan 8.150 nan 0.000 0.444 187 A N -0.759 122.030 122.820 -0.052 0.000 2.014 187 A HA 0.126 4.437 4.320 -0.015 0.000 0.218 187 A C 2.060 179.615 177.584 -0.048 0.000 1.163 187 A CA 1.144 53.142 52.037 -0.065 0.000 0.652 187 A CB -0.416 18.520 19.000 -0.106 0.000 0.808 187 A HN 0.445 nan 8.150 nan 0.000 0.449 188 L N -1.210 119.992 121.223 -0.036 0.000 2.240 188 L HA -0.020 4.311 4.340 -0.015 0.000 0.211 188 L C 2.664 179.526 176.870 -0.015 0.000 1.106 188 L CA 0.560 55.387 54.840 -0.021 0.000 0.793 188 L CB -0.176 41.876 42.059 -0.012 0.000 0.927 188 L HN 0.294 nan 8.230 nan 0.000 0.446 189 R N -0.446 120.044 120.500 -0.017 0.000 2.189 189 R HA -0.026 4.305 4.340 -0.015 0.000 0.218 189 R C 2.088 178.381 176.300 -0.012 0.000 1.074 189 R CA 1.015 57.108 56.100 -0.013 0.000 0.991 189 R CB -0.213 30.078 30.300 -0.014 0.000 0.883 189 R HN 0.294 nan 8.270 nan 0.000 0.457 190 A N 0.265 123.074 122.820 -0.017 0.000 2.168 190 A HA 0.004 4.315 4.320 -0.015 0.000 0.215 190 A C 1.808 179.386 177.584 -0.010 0.000 1.152 190 A CA 1.320 53.348 52.037 -0.015 0.000 0.716 190 A CB -0.135 18.851 19.000 -0.023 0.000 0.794 190 A HN 0.375 nan 8.150 nan 0.000 0.465 191 G N -0.775 108.020 108.800 -0.008 0.000 3.337 191 G HA2 0.365 4.316 3.960 -0.015 0.000 0.246 191 G HA3 0.365 4.316 3.960 -0.015 0.000 0.246 191 G C 0.426 175.327 174.900 0.002 0.000 1.131 191 G CA 0.365 45.464 45.100 -0.002 0.000 0.773 191 G HN 0.357 nan 8.290 nan 0.000 0.544 206 A N -0.064 122.758 122.820 0.005 0.000 2.539 206 A HA 0.797 5.108 4.320 -0.015 0.000 0.296 206 A C 0.745 178.335 177.584 0.009 0.000 1.073 206 A CA 0.371 52.412 52.037 0.007 0.000 0.700 206 A CB 1.832 20.835 19.000 0.005 0.000 1.296 206 A HN 1.653 nan 8.150 nan 0.000 0.405 207 S N -0.513 115.195 115.700 0.013 0.000 3.228 207 S HA -0.138 4.323 4.470 -0.015 0.000 0.282 207 S C -0.245 174.367 174.600 0.021 0.000 1.286 207 S CA 1.485 59.694 58.200 0.015 0.000 1.066 207 S CB -2.521 60.685 63.200 0.011 0.000 1.277 207 S HN 1.314 nan 8.310 nan 0.000 0.661 208 L N 0.972 122.208 121.223 0.022 0.000 2.381 208 L HA 0.630 4.961 4.340 -0.015 0.000 0.274 208 L C -0.053 176.839 176.870 0.037 0.000 0.988 208 L CA -0.412 54.445 54.840 0.027 0.000 0.824 208 L CB 1.851 43.921 42.059 0.017 0.000 1.263 208 L HN 0.430 nan 8.230 nan 0.000 0.410 209 E N 2.921 123.152 120.200 0.052 0.000 2.133 209 E HA 0.549 4.890 4.350 -0.015 0.000 0.274 209 E C -1.642 175.002 176.600 0.074 0.000 0.930 209 E CA -0.522 55.919 56.400 0.069 0.000 0.770 209 E CB 1.817 31.570 29.700 0.090 0.000 1.104 209 E HN 0.293 nan 8.360 nan 0.000 0.403 210 V N 2.999 122.950 119.914 0.061 0.000 2.656 210 V HA 0.871 4.982 4.120 -0.015 0.000 0.307 210 V C -0.580 175.533 176.094 0.033 0.000 1.051 210 V CA -0.463 61.869 62.300 0.054 0.000 0.893 210 V CB 1.517 33.348 31.823 0.014 0.000 0.999 210 V HN 0.834 nan 8.190 nan 0.000 0.426 211 A N 3.714 126.570 122.820 0.060 0.000 2.604 211 A HA 0.954 5.265 4.320 -0.015 0.000 0.295 211 A C -1.103 176.495 177.584 0.022 0.000 1.067 211 A CA -0.438 51.559 52.037 -0.066 0.000 0.683 211 A CB 2.124 21.013 19.000 -0.185 0.000 1.281 211 A HN 1.573 nan 8.150 nan 0.000 0.407 212 V N -1.242 118.601 119.914 -0.119 0.000 3.001 212 V HA 0.797 4.908 4.120 -0.015 0.000 0.314 212 V C -0.670 175.451 176.094 0.044 0.000 1.099 212 V CA -0.897 61.421 62.300 0.030 0.000 0.989 212 V CB 1.819 33.703 31.823 0.103 0.000 1.040 212 V HN 0.789 nan 8.190 nan 0.000 0.434 213 L N 2.434 123.749 121.223 0.154 0.000 2.297 213 L HA 0.462 4.793 4.340 -0.015 0.000 0.277 213 L C -0.639 176.291 176.870 0.099 0.000 1.040 213 L CA -0.176 54.777 54.840 0.187 0.000 0.867 213 L CB 0.998 43.194 42.059 0.227 0.000 1.244 213 L HN 0.818 nan 8.230 nan 0.000 0.433 214 D N 2.758 123.210 120.400 0.088 0.000 2.365 214 D HA 0.208 4.839 4.640 -0.015 0.000 0.237 214 D C 0.949 177.280 176.300 0.052 0.000 1.190 214 D CA -0.191 53.846 54.000 0.062 0.000 0.867 214 D CB 1.928 42.771 40.800 0.072 0.000 1.050 214 D HN 0.529 nan 8.370 nan 0.000 0.491 215 A N 4.341 127.168 122.820 0.010 0.000 2.178 215 A HA -0.160 4.151 4.320 -0.015 0.000 0.218 215 A C 1.800 179.456 177.584 0.120 0.000 1.157 215 A CA 0.685 52.743 52.037 0.036 0.000 0.689 215 A CB -0.460 18.525 19.000 -0.024 0.000 0.787 215 A HN 0.738 nan 8.150 nan 0.000 0.465 216 N N -0.361 118.411 118.700 0.120 0.000 2.353 216 N HA -0.005 4.726 4.740 -0.015 0.000 0.185 216 N C 0.041 175.675 175.510 0.206 0.000 1.098 216 N CA -0.156 53.024 53.050 0.215 0.000 0.872 216 N CB 0.120 38.691 38.487 0.140 0.000 0.970 216 N HN 0.489 nan 8.380 nan 0.000 0.467 217 R N 0.810 121.369 120.500 0.097 0.000 2.490 217 R HA 0.170 4.501 4.340 -0.015 0.000 0.278 217 R C -1.682 174.530 176.300 -0.146 0.000 1.069 217 R CA -1.519 54.566 56.100 -0.026 0.000 1.080 217 R CB 0.401 30.705 30.300 0.006 0.000 1.030 217 R HN 0.019 nan 8.270 nan 0.000 0.491 218 P HA -0.176 nan 4.420 nan 0.000 0.214 218 P C 0.819 178.055 177.300 -0.107 0.000 1.163 218 P CA 1.513 64.350 63.100 -0.438 0.000 0.889 218 P CB 0.257 31.748 31.700 -0.348 0.000 0.790 219 R N -1.990 118.483 120.500 -0.046 0.000 2.580 219 R HA 0.231 4.562 4.340 -0.015 0.000 0.169 219 R C 0.279 176.595 176.300 0.026 0.000 1.399 219 R CA -0.181 55.931 56.100 0.019 0.000 1.206 219 R CB 0.354 30.655 30.300 0.002 0.000 1.215 219 R HN -0.140 nan 8.270 nan 0.000 0.486 220 R N 1.253 121.760 120.500 0.012 0.000 2.357 220 R HA 0.160 4.491 4.340 -0.015 0.000 0.330 220 R C 0.496 176.848 176.300 0.086 0.000 1.102 220 R CA 0.191 56.316 56.100 0.042 0.000 0.974 220 R CB 1.220 31.543 30.300 0.039 0.000 1.002 220 R HN 0.398 nan 8.270 nan 0.000 0.463 221 A N 4.501 127.391 122.820 0.117 0.000 2.014 221 A HA -0.086 4.225 4.320 -0.015 0.000 0.218 221 A C 0.582 178.285 177.584 0.198 0.000 1.163 221 A CA 0.311 52.430 52.037 0.135 0.000 0.652 221 A CB -0.036 19.039 19.000 0.125 0.000 0.808 221 A HN 0.634 nan 8.150 nan 0.000 0.449 222 F N 0.944 120.949 119.950 0.093 0.000 2.504 222 F HA 0.433 4.953 4.527 -0.012 0.000 0.369 222 F C 0.627 176.486 175.800 0.099 0.000 1.082 222 F CA 0.044 58.117 58.000 0.122 0.000 1.216 222 F CB 0.317 39.392 39.000 0.125 0.000 1.108 222 F HN 0.157 nan 8.300 nan 0.000 0.554 223 R N 6.335 126.568 120.500 -0.445 0.000 2.510 223 R HA 0.361 4.692 4.340 -0.015 0.000 0.287 223 R C -1.055 174.981 176.300 -0.439 0.000 1.084 223 R CA -0.788 55.145 56.100 -0.278 0.000 0.934 223 R CB 1.087 31.331 30.300 -0.094 0.000 1.201 223 R HN 0.732 nan 8.270 nan 0.000 0.431 224 R N 4.045 124.382 120.500 -0.271 0.000 2.441 224 R HA 0.361 4.692 4.340 -0.015 0.000 0.284 224 R C -0.234 176.020 176.300 -0.078 0.000 1.070 224 R CA -0.174 55.829 56.100 -0.163 0.000 1.047 224 R CB 0.879 31.176 30.300 -0.005 0.000 1.016 224 R HN 0.463 nan 8.270 nan 0.000 0.477 225 I N 1.484 122.021 120.570 -0.056 0.000 2.382 225 I HA 0.240 4.401 4.170 -0.015 0.000 0.286 225 I C 0.139 176.250 176.117 -0.011 0.000 1.002 225 I CA -0.201 61.080 61.300 -0.033 0.000 1.135 225 I CB 1.996 39.972 38.000 -0.041 0.000 1.288 225 I HN 0.524 nan 8.210 nan 0.000 0.448 226 T N 3.301 117.853 114.554 -0.003 0.000 2.843 226 T HA 0.677 5.018 4.350 -0.015 0.000 0.302 226 T C 0.409 175.111 174.700 0.004 0.000 1.232 226 T CA 0.537 62.640 62.100 0.005 0.000 1.009 226 T CB 1.504 70.382 68.868 0.016 0.000 1.254 226 T HN 0.987 nan 8.240 nan 0.000 0.504 227 G N 2.418 111.221 108.800 0.005 0.000 2.651 227 G HA2 -0.371 3.580 3.960 -0.015 0.000 0.315 227 G HA3 -0.371 3.580 3.960 -0.015 0.000 0.315 227 G C 1.501 176.401 174.900 0.000 0.000 1.258 227 G CA 1.863 46.966 45.100 0.004 0.000 1.002 227 G HN 1.964 nan 8.290 nan 0.000 0.551 228 S N 0.633 116.334 115.700 0.001 0.000 2.368 228 S HA 0.133 4.594 4.470 -0.015 0.000 0.225 228 S C 2.730 177.328 174.600 -0.003 0.000 1.030 228 S CA 2.689 60.889 58.200 -0.001 0.000 0.999 228 S CB -0.723 62.477 63.200 0.001 0.000 0.844 228 S HN 2.086 nan 8.310 nan 0.000 0.459 229 A N 1.715 124.533 122.820 -0.003 0.000 1.902 229 A HA 0.092 4.403 4.320 -0.015 0.000 0.217 229 A C 2.258 179.835 177.584 -0.011 0.000 1.181 229 A CA 1.572 53.605 52.037 -0.006 0.000 0.623 229 A CB -0.913 18.084 19.000 -0.005 0.000 0.818 229 A HN 0.571 nan 8.150 nan 0.000 0.443 230 L N -0.595 120.621 121.223 -0.011 0.000 2.046 230 L HA -0.149 4.182 4.340 -0.015 0.000 0.208 230 L C 2.365 179.225 176.870 -0.016 0.000 1.077 230 L CA 2.600 57.431 54.840 -0.015 0.000 0.747 230 L CB -0.886 41.167 42.059 -0.010 0.000 0.896 230 L HN 0.432 nan 8.230 nan 0.000 0.432 231 Q N -0.132 119.661 119.800 -0.011 0.000 2.084 231 Q HA -0.102 4.229 4.340 -0.015 0.000 0.202 231 Q C 2.212 178.204 176.000 -0.014 0.000 0.978 231 Q CA 2.150 57.946 55.803 -0.011 0.000 0.844 231 Q CB -0.545 28.189 28.738 -0.007 0.000 0.898 231 Q HN 0.600 nan 8.270 nan 0.000 0.426 232 A N -0.296 122.517 122.820 -0.013 0.000 1.933 232 A HA -0.146 4.165 4.320 -0.015 0.000 0.218 232 A C 2.033 179.605 177.584 -0.019 0.000 1.175 232 A CA 1.364 53.393 52.037 -0.013 0.000 0.628 232 A CB -0.729 18.265 19.000 -0.010 0.000 0.814 232 A HN 0.420 nan 8.150 nan 0.000 0.444 233 L N -1.174 120.035 121.223 -0.024 0.000 2.083 233 L HA -0.115 4.216 4.340 -0.015 0.000 0.209 233 L C 2.311 179.158 176.870 -0.037 0.000 1.083 233 L CA 1.256 56.075 54.840 -0.035 0.000 0.752 233 L CB -0.462 41.570 42.059 -0.045 0.000 0.899 233 L HN 0.357 nan 8.230 nan 0.000 0.433 234 L N -1.921 119.283 121.223 -0.031 0.000 2.083 234 L HA -0.092 4.239 4.340 -0.015 0.000 0.209 234 L C 0.841 177.695 176.870 -0.026 0.000 1.083 234 L CA 1.124 55.946 54.840 -0.029 0.000 0.752 234 L CB -0.088 41.958 42.059 -0.022 0.000 0.899 234 L HN -0.063 nan 8.230 nan 0.000 0.433 235 V N 0.000 119.901 119.914 -0.022 0.000 2.409 235 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 235 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 235 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556