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 3g4e_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIKIECVLPE NCRCGESPVW EEVSNSLLFV DIPAKKVCRW DSFTKQVQRV DATA SEQUENCE TMDAPVSSVA LRQSGGYVAT IGTKFCALNW KEQSAVVLAT VDNDKKNNRF DATA SEQUENCE NDGKVDPAGR YFAGTMAEET APAVLERHQG ALYSLFPDHH VKKYFDQVDI DATA SEQUENCE SNGLDWSLDH KIFYYIDSLS YSVDAFDYDL QTGQISNRRS VYKLEKEEQI DATA SEQUENCE PDGMCIDAEG KLWVACYNGG RVIRLDPVTG KRLQTVKLPV DKTTSCCFGG DATA SEQUENCE KNYSEMYVTC ARDGMDPEGL LRQPEAGGIF KITGLGVKGI APYSYAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 4 I N -0.957 119.608 120.570 -0.008 0.000 2.783 4 I HA 0.828 5.001 4.170 0.005 0.000 0.312 4 I C -0.403 175.697 176.117 -0.028 0.000 0.988 4 I CA -0.834 60.453 61.300 -0.021 0.000 1.182 4 I CB 1.324 39.309 38.000 -0.025 0.000 1.368 4 I HN 0.824 nan 8.210 nan 0.000 0.511 5 K N 3.880 124.256 120.400 -0.041 0.000 2.426 5 K HA 0.659 4.982 4.320 0.005 0.000 0.254 5 K C -1.682 174.889 176.600 -0.049 0.000 0.936 5 K CA -0.546 55.719 56.287 -0.037 0.000 0.801 5 K CB 1.669 34.150 32.500 -0.032 0.000 1.139 5 K HN 0.720 nan 8.250 nan 0.000 0.424 6 I N 2.859 123.411 120.570 -0.030 0.000 2.433 6 I HA 0.331 4.504 4.170 0.005 0.000 0.292 6 I C -0.635 175.506 176.117 0.040 0.000 1.001 6 I CA -0.609 60.686 61.300 -0.007 0.000 1.119 6 I CB 1.985 39.975 38.000 -0.016 0.000 1.289 6 I HN 0.634 nan 8.210 nan 0.000 0.438 7 E N 5.174 125.403 120.200 0.048 0.000 2.275 7 E HA 0.274 4.627 4.350 0.005 0.000 0.270 7 E C -1.513 175.056 176.600 -0.053 0.000 0.882 7 E CA -0.715 55.694 56.400 0.014 0.000 0.758 7 E CB 2.039 31.721 29.700 -0.030 0.000 1.195 7 E HN 0.721 nan 8.360 nan 0.000 0.419 8 C N 6.374 125.567 119.300 -0.178 0.000 2.492 8 C HA 0.189 4.652 4.460 0.005 0.000 0.362 8 C C 1.630 176.383 174.990 -0.395 0.000 1.207 8 C CA -0.203 58.438 59.018 -0.628 0.000 1.626 8 C CB -1.450 25.874 27.740 -0.693 0.000 2.239 8 C HN 0.641 nan 8.230 nan 0.000 0.547 9 V N 3.996 123.659 119.914 -0.418 0.000 3.235 9 V HA 0.254 4.377 4.120 0.005 0.000 0.259 9 V C 0.339 176.194 176.094 -0.399 0.000 1.133 9 V CA 0.784 62.901 62.300 -0.304 0.000 1.128 9 V CB -0.489 31.160 31.823 -0.291 0.000 0.757 9 V HN 0.648 nan 8.190 nan 0.000 0.469 10 L N 2.245 123.148 121.223 -0.533 0.000 2.620 10 L HA 0.609 4.953 4.340 0.005 0.000 0.261 10 L C -2.974 173.673 176.870 -0.373 0.000 0.978 10 L CA -1.568 53.006 54.840 -0.443 0.000 0.897 10 L CB 2.148 43.795 42.059 -0.686 0.000 1.207 10 L HN -0.074 nan 8.230 nan 0.000 0.425 11 P HA 0.178 nan 4.420 nan 0.000 0.237 11 P C 0.074 177.302 177.300 -0.119 0.000 1.788 11 P CA 0.027 63.004 63.100 -0.204 0.000 1.061 11 P CB 0.704 32.320 31.700 -0.139 0.000 1.967 12 E N 2.414 122.537 120.200 -0.128 0.000 2.442 12 E HA -0.062 4.291 4.350 0.005 0.000 0.195 12 E C 0.351 176.951 176.600 0.001 0.000 1.030 12 E CA 0.202 56.581 56.400 -0.034 0.000 0.869 12 E CB -0.444 29.248 29.700 -0.012 0.000 0.857 12 E HN 0.052 nan 8.360 nan 0.000 0.505 13 N N -0.101 118.587 118.700 -0.021 0.000 2.721 13 N HA -0.198 4.546 4.740 0.005 0.000 0.249 13 N C -0.936 174.596 175.510 0.037 0.000 1.072 13 N CA 1.003 54.059 53.050 0.010 0.000 0.710 13 N CB -2.561 35.934 38.487 0.014 0.000 0.993 13 N HN 0.248 nan 8.380 nan 0.000 0.547 14 C N 0.422 119.750 119.300 0.048 0.000 2.634 14 C HA 0.042 4.505 4.460 0.005 0.000 0.417 14 C C 2.298 177.334 174.990 0.076 0.000 1.334 14 C CA -0.440 58.628 59.018 0.084 0.000 1.829 14 C CB 0.210 28.017 27.740 0.112 0.000 2.665 14 C HN 0.417 nan 8.230 nan 0.000 0.614 15 R N 0.843 121.390 120.500 0.077 0.000 2.073 15 R HA -0.094 4.249 4.340 0.005 0.000 0.234 15 R C 0.768 177.118 176.300 0.085 0.000 1.134 15 R CA 1.401 57.544 56.100 0.071 0.000 0.952 15 R CB -0.051 30.285 30.300 0.061 0.000 0.850 15 R HN 0.753 nan 8.270 nan 0.000 0.433 16 C N 1.198 120.554 119.300 0.094 0.000 3.296 16 C HA 0.447 4.910 4.460 0.005 0.000 0.317 16 C C 0.194 175.256 174.990 0.119 0.000 1.040 16 C CA -0.991 58.089 59.018 0.103 0.000 1.352 16 C CB 0.069 27.860 27.740 0.084 0.000 1.797 16 C HN 0.528 nan 8.230 nan 0.000 0.552 17 G N 3.545 112.418 108.800 0.122 0.000 2.432 17 G HA2 0.575 4.538 3.960 0.005 0.000 0.257 17 G HA3 0.575 4.538 3.960 0.005 0.000 0.257 17 G C -0.550 174.433 174.900 0.138 0.000 1.238 17 G CA 0.396 45.587 45.100 0.150 0.000 0.838 17 G HN 0.732 nan 8.290 nan 0.000 0.547 18 E N -0.272 120.039 120.200 0.184 0.000 2.447 18 E HA 0.369 4.722 4.350 0.005 0.000 0.279 18 E C -0.070 176.641 176.600 0.184 0.000 1.053 18 E CA -0.583 55.909 56.400 0.153 0.000 0.840 18 E CB 1.625 31.401 29.700 0.126 0.000 1.409 18 E HN 0.584 nan 8.360 nan 0.000 0.461 19 S N 1.046 116.839 115.700 0.155 0.000 3.628 19 S HA -0.106 4.367 4.470 0.005 0.000 0.373 19 S C -2.433 172.273 174.600 0.177 0.000 0.968 19 S CA 0.329 58.626 58.200 0.162 0.000 1.215 19 S CB -0.886 62.405 63.200 0.151 0.000 0.912 19 S HN 0.206 nan 8.310 nan 0.000 0.495 20 P HA 0.400 nan 4.420 nan 0.000 0.271 20 P C -0.568 176.841 177.300 0.183 0.000 1.220 20 P CA -0.195 63.017 63.100 0.188 0.000 0.768 20 P CB 1.250 33.040 31.700 0.150 0.000 0.848 21 V N 4.491 124.511 119.914 0.176 0.000 2.623 21 V HA 0.259 4.383 4.120 0.005 0.000 0.304 21 V C -0.391 175.828 176.094 0.209 0.000 1.054 21 V CA -0.719 61.688 62.300 0.178 0.000 0.882 21 V CB 2.478 34.361 31.823 0.099 0.000 1.002 21 V HN 0.678 nan 8.190 nan 0.000 0.424 22 W N 4.559 125.917 121.300 0.098 0.000 2.322 22 W HA 0.422 5.084 4.660 0.004 0.000 0.307 22 W C -0.031 176.541 176.519 0.088 0.000 1.220 22 W CA -0.257 57.132 57.345 0.075 0.000 1.210 22 W CB 1.239 30.793 29.460 0.157 0.000 1.223 22 W HN 0.760 nan 8.180 nan 0.000 0.511 23 E N 4.582 124.394 120.200 -0.647 0.000 2.103 23 E HA -0.010 4.343 4.350 0.005 0.000 0.254 23 E C 1.135 177.357 176.600 -0.630 0.000 0.940 23 E CA -0.084 56.051 56.400 -0.441 0.000 0.771 23 E CB 0.657 30.147 29.700 -0.350 0.000 1.153 23 E HN 0.652 nan 8.360 nan 0.000 0.428 24 E N 2.678 122.734 120.200 -0.240 0.000 2.274 24 E HA -0.149 4.204 4.350 0.005 0.000 0.194 24 E C 1.554 178.107 176.600 -0.078 0.000 0.996 24 E CA 1.185 57.554 56.400 -0.050 0.000 0.840 24 E CB -0.169 29.670 29.700 0.232 0.000 0.772 24 E HN 0.416 nan 8.360 nan 0.000 0.491 25 V N 0.075 119.936 119.914 -0.089 0.000 2.913 25 V HA -0.062 4.061 4.120 0.005 0.000 0.260 25 V C 1.950 177.974 176.094 -0.117 0.000 1.098 25 V CA 1.414 63.669 62.300 -0.075 0.000 1.121 25 V CB -0.330 31.457 31.823 -0.060 0.000 0.714 25 V HN 0.390 nan 8.190 nan 0.000 0.487 26 S N -1.317 114.270 115.700 -0.189 0.000 2.701 26 S HA 0.242 4.715 4.470 0.005 0.000 0.242 26 S C 0.437 174.878 174.600 -0.266 0.000 1.025 26 S CA 0.192 58.272 58.200 -0.199 0.000 1.016 26 S CB -0.989 62.090 63.200 -0.202 0.000 0.977 26 S HN 0.673 nan 8.310 nan 0.000 0.546 27 N N 1.813 120.312 118.700 -0.334 0.000 2.714 27 N HA -0.161 4.582 4.740 0.005 0.000 0.253 27 N C -0.578 174.528 175.510 -0.674 0.000 1.024 27 N CA 0.708 53.554 53.050 -0.340 0.000 0.726 27 N CB -1.367 37.114 38.487 -0.011 0.000 0.908 27 N HN 0.772 nan 8.380 nan 0.000 0.542 28 S N -0.848 114.204 115.700 -1.080 0.000 2.570 28 S HA 0.712 5.185 4.470 0.005 0.000 0.286 28 S C -0.805 173.258 174.600 -0.894 0.000 1.099 28 S CA -1.132 56.592 58.200 -0.792 0.000 0.913 28 S CB 2.606 65.544 63.200 -0.436 0.000 1.085 28 S HN 0.223 nan 8.310 nan 0.000 0.480 29 L N 2.234 123.304 121.223 -0.255 0.000 2.272 29 L HA 0.589 4.932 4.340 0.005 0.000 0.289 29 L C -1.049 175.878 176.870 0.096 0.000 1.032 29 L CA -0.695 54.150 54.840 0.009 0.000 0.810 29 L CB 0.706 42.887 42.059 0.204 0.000 1.205 29 L HN 0.799 nan 8.230 nan 0.000 0.422 30 L N 6.295 127.511 121.223 -0.012 0.000 2.334 30 L HA 0.575 4.918 4.340 0.005 0.000 0.277 30 L C -0.587 176.359 176.870 0.126 0.000 1.075 30 L CA -0.329 54.442 54.840 -0.114 0.000 0.804 30 L CB 0.852 42.746 42.059 -0.274 0.000 1.174 30 L HN 0.728 nan 8.230 nan 0.000 0.438 31 F N 1.349 121.257 119.950 -0.069 0.000 2.779 31 F HA 0.763 5.293 4.527 0.005 0.000 0.316 31 F C -1.008 174.795 175.800 0.004 0.000 1.164 31 F CA -1.269 56.724 58.000 -0.011 0.000 0.924 31 F CB 1.056 40.063 39.000 0.012 0.000 1.348 31 F HN 0.168 nan 8.300 nan 0.000 0.467 32 V N -1.198 118.821 119.914 0.174 0.000 2.960 32 V HA 0.747 4.870 4.120 0.005 0.000 0.315 32 V C -1.733 174.479 176.094 0.197 0.000 1.087 32 V CA -0.475 61.871 62.300 0.076 0.000 0.982 32 V CB 1.852 33.720 31.823 0.075 0.000 1.039 32 V HN 0.921 nan 8.190 nan 0.000 0.437 33 D N 1.407 121.877 120.400 0.117 0.000 2.454 33 D HA 0.473 5.116 4.640 0.005 0.000 0.247 33 D C 0.890 177.241 176.300 0.086 0.000 1.129 33 D CA -0.429 53.651 54.000 0.134 0.000 0.877 33 D CB 1.239 42.118 40.800 0.133 0.000 1.082 33 D HN 0.561 nan 8.370 nan 0.000 0.537 34 I N 4.188 124.809 120.570 0.085 0.000 2.113 34 I HA -0.120 4.053 4.170 0.005 0.000 0.238 34 I C -0.559 175.589 176.117 0.051 0.000 1.070 34 I CA 0.852 62.191 61.300 0.065 0.000 1.332 34 I CB -0.958 37.080 38.000 0.062 0.000 1.044 34 I HN 0.392 nan 8.210 nan 0.000 0.402 35 P HA -0.001 nan 4.420 nan 0.000 0.236 35 P C 1.026 178.346 177.300 0.034 0.000 1.177 35 P CA 1.090 64.212 63.100 0.037 0.000 0.773 35 P CB 0.122 31.843 31.700 0.036 0.000 0.878 36 A N 0.796 123.640 122.820 0.040 0.000 2.206 36 A HA 0.006 4.330 4.320 0.005 0.000 0.211 36 A C 1.022 178.621 177.584 0.024 0.000 1.158 36 A CA 0.457 52.514 52.037 0.033 0.000 0.761 36 A CB -0.950 18.075 19.000 0.042 0.000 0.801 36 A HN 0.143 nan 8.150 nan 0.000 0.473 37 K N -1.185 119.231 120.400 0.027 0.000 3.129 37 K HA -0.174 4.149 4.320 0.005 0.000 0.273 37 K C -0.638 175.970 176.600 0.014 0.000 1.123 37 K CA 1.220 57.520 56.287 0.021 0.000 0.800 37 K CB -1.684 30.824 32.500 0.014 0.000 1.238 37 K HN 0.578 nan 8.250 nan 0.000 0.492 38 K N 0.736 121.145 120.400 0.014 0.000 2.259 38 K HA 0.511 4.834 4.320 0.005 0.000 0.252 38 K C -0.369 176.220 176.600 -0.019 0.000 0.936 38 K CA -0.897 55.386 56.287 -0.006 0.000 0.810 38 K CB 2.500 34.991 32.500 -0.014 0.000 1.143 38 K HN -0.117 nan 8.250 nan 0.000 0.427 39 V N 2.785 122.696 119.914 -0.004 0.000 2.394 39 V HA 0.315 4.438 4.120 0.005 0.000 0.282 39 V C -0.394 175.692 176.094 -0.013 0.000 1.031 39 V CA -0.709 61.589 62.300 -0.004 0.000 0.881 39 V CB 1.111 33.015 31.823 0.135 0.000 0.982 39 V HN 0.871 nan 8.190 nan 0.000 0.451 40 C N 4.939 124.042 119.300 -0.329 0.000 2.561 40 C HA 0.717 5.180 4.460 0.005 0.000 0.319 40 C C 0.041 174.730 174.990 -0.502 0.000 1.198 40 C CA -1.089 57.639 59.018 -0.484 0.000 1.665 40 C CB 1.727 28.759 27.740 -1.180 0.000 2.258 40 C HN 0.866 nan 8.230 nan 0.000 0.493 41 R N 0.685 121.067 120.500 -0.197 0.000 2.476 41 R HA 0.366 4.709 4.340 0.005 0.000 0.305 41 R C -1.675 174.709 176.300 0.140 0.000 0.965 41 R CA -0.249 55.784 56.100 -0.113 0.000 0.867 41 R CB 1.696 31.873 30.300 -0.205 0.000 1.176 41 R HN 0.804 nan 8.270 nan 0.000 0.447 42 W N 4.953 126.267 121.300 0.024 0.000 2.417 42 W HA 0.220 4.884 4.660 0.008 0.000 0.315 42 W C -0.720 175.793 176.519 -0.009 0.000 1.045 42 W CA -0.759 56.635 57.345 0.082 0.000 1.221 42 W CB 1.127 30.704 29.460 0.195 0.000 1.309 42 W HN 0.408 nan 8.180 nan 0.000 0.453 43 D N 3.526 123.611 120.400 -0.525 0.000 2.325 43 D HA 0.008 4.651 4.640 0.005 0.000 0.251 43 D C 1.288 176.927 176.300 -1.101 0.000 1.196 43 D CA 0.359 54.007 54.000 -0.587 0.000 0.866 43 D CB 1.399 42.021 40.800 -0.296 0.000 1.101 43 D HN 0.496 nan 8.370 nan 0.000 0.476 44 S N 3.259 118.393 115.700 -0.943 0.000 2.515 44 S HA -0.126 4.347 4.470 0.005 0.000 0.231 44 S C 1.590 175.979 174.600 -0.353 0.000 0.987 44 S CA 0.006 57.614 58.200 -0.988 0.000 0.936 44 S CB -0.262 62.838 63.200 -0.167 0.000 0.766 44 S HN 0.545 nan 8.310 nan 0.000 0.528 45 F N 3.448 123.196 119.950 -0.338 0.000 2.243 45 F HA 0.108 4.635 4.527 -0.000 0.000 0.287 45 F C 2.486 178.196 175.800 -0.151 0.000 1.067 45 F CA 1.556 59.455 58.000 -0.169 0.000 1.304 45 F CB -0.665 38.265 39.000 -0.117 0.000 1.087 45 F HN 0.320 nan 8.300 nan 0.000 0.513 46 T N -2.901 111.450 114.554 -0.340 0.000 3.088 46 T HA 0.089 4.443 4.350 0.005 0.000 0.259 46 T C 0.786 175.333 174.700 -0.255 0.000 1.122 46 T CA 0.499 62.376 62.100 -0.372 0.000 1.095 46 T CB -0.094 68.674 68.868 -0.166 0.000 0.930 46 T HN 0.174 nan 8.240 nan 0.000 0.508 47 K N 0.121 120.340 120.400 -0.301 0.000 3.341 47 K HA -0.113 4.210 4.320 0.005 0.000 0.305 47 K C -0.333 176.303 176.600 0.061 0.000 1.270 47 K CA 0.801 57.035 56.287 -0.088 0.000 0.897 47 K CB -2.041 30.531 32.500 0.121 0.000 1.264 47 K HN 0.548 nan 8.250 nan 0.000 0.468 48 Q N -0.075 119.685 119.800 -0.067 0.000 2.214 48 Q HA 0.591 4.934 4.340 0.005 0.000 0.251 48 Q C -0.103 175.974 176.000 0.129 0.000 0.936 48 Q CA -0.675 55.164 55.803 0.061 0.000 0.894 48 Q CB 2.340 31.086 28.738 0.013 0.000 1.252 48 Q HN 0.049 nan 8.270 nan 0.000 0.448 49 V N 1.666 121.703 119.914 0.204 0.000 2.495 49 V HA 0.314 4.437 4.120 0.005 0.000 0.298 49 V C -0.952 175.230 176.094 0.146 0.000 1.031 49 V CA -0.442 62.000 62.300 0.236 0.000 0.871 49 V CB 1.913 33.934 31.823 0.330 0.000 0.988 49 V HN 0.716 nan 8.190 nan 0.000 0.432 50 Q N 5.445 125.335 119.800 0.151 0.000 2.222 50 Q HA 0.675 5.019 4.340 0.005 0.000 0.252 50 Q C -0.995 175.087 176.000 0.135 0.000 0.926 50 Q CA -0.637 55.260 55.803 0.156 0.000 0.899 50 Q CB 2.123 31.027 28.738 0.278 0.000 1.250 50 Q HN 0.682 nan 8.270 nan 0.000 0.441 51 R N 0.637 121.164 120.500 0.046 0.000 2.604 51 R HA 0.606 4.949 4.340 0.005 0.000 0.281 51 R C -1.413 174.808 176.300 -0.131 0.000 1.020 51 R CA -0.737 55.359 56.100 -0.006 0.000 0.899 51 R CB 1.873 32.162 30.300 -0.018 0.000 1.205 51 R HN 0.282 nan 8.270 nan 0.000 0.450 52 V N 1.627 121.436 119.914 -0.175 0.000 2.495 52 V HA 0.387 4.510 4.120 0.005 0.000 0.298 52 V C -0.167 175.854 176.094 -0.123 0.000 1.031 52 V CA -0.686 61.452 62.300 -0.270 0.000 0.871 52 V CB 2.213 33.711 31.823 -0.542 0.000 0.988 52 V HN 0.755 nan 8.190 nan 0.000 0.432 53 T N 6.496 120.989 114.554 -0.101 0.000 2.744 53 T HA 0.517 4.870 4.350 0.005 0.000 0.291 53 T C 0.105 174.780 174.700 -0.041 0.000 0.957 53 T CA -0.447 61.621 62.100 -0.053 0.000 1.002 53 T CB 0.687 69.529 68.868 -0.044 0.000 0.919 53 T HN 0.358 nan 8.240 nan 0.000 0.468 54 M N 1.829 121.419 119.600 -0.017 0.000 2.336 54 M HA 0.392 4.875 4.480 0.005 0.000 0.256 54 M C 0.575 176.874 176.300 -0.001 0.000 1.176 54 M CA -0.890 54.408 55.300 -0.004 0.000 0.948 54 M CB 0.413 33.023 32.600 0.016 0.000 1.393 54 M HN 0.360 nan 8.290 nan 0.000 0.528 55 D N -0.044 120.359 120.400 0.004 0.000 2.369 55 D HA 0.487 5.130 4.640 0.005 0.000 0.211 55 D C -0.260 176.045 176.300 0.008 0.000 1.077 55 D CA 0.280 54.283 54.000 0.004 0.000 0.842 55 D CB 0.474 41.276 40.800 0.003 0.000 0.947 55 D HN 0.546 nan 8.370 nan 0.000 0.509 56 A N 0.192 123.020 122.820 0.013 0.000 2.602 56 A HA 0.609 4.932 4.320 0.005 0.000 0.290 56 A C -2.803 174.794 177.584 0.023 0.000 1.114 56 A CA -1.405 50.642 52.037 0.015 0.000 0.683 56 A CB 0.871 19.880 19.000 0.015 0.000 1.281 56 A HN -0.240 nan 8.150 nan 0.000 0.416 57 P HA 0.247 nan 4.420 nan 0.000 0.264 57 P C -0.438 176.888 177.300 0.044 0.000 1.183 57 P CA 0.294 63.414 63.100 0.033 0.000 0.763 57 P CB 0.427 32.147 31.700 0.032 0.000 0.807 58 V N 0.563 120.505 119.914 0.047 0.000 2.407 58 V HA 0.490 4.613 4.120 0.005 0.000 0.291 58 V C 0.882 177.014 176.094 0.064 0.000 1.018 58 V CA -0.082 62.251 62.300 0.054 0.000 0.842 58 V CB 1.313 33.166 31.823 0.049 0.000 0.996 58 V HN 0.549 nan 8.190 nan 0.000 0.426 59 S N 2.696 118.439 115.700 0.071 0.000 2.502 59 S HA 0.320 4.794 4.470 0.005 0.000 0.215 59 S C 0.768 175.425 174.600 0.096 0.000 1.009 59 S CA 0.415 58.666 58.200 0.085 0.000 0.908 59 S CB -0.082 63.181 63.200 0.105 0.000 0.801 59 S HN 1.787 nan 8.310 nan 0.000 0.505 60 S N -0.480 115.277 115.700 0.094 0.000 2.570 60 S HA 0.764 5.238 4.470 0.005 0.000 0.270 60 S C -1.313 173.382 174.600 0.159 0.000 1.149 60 S CA -0.475 57.812 58.200 0.145 0.000 0.837 60 S CB 1.596 64.918 63.200 0.203 0.000 1.124 60 S HN 0.760 nan 8.310 nan 0.000 0.465 61 V N 0.240 120.235 119.914 0.135 0.000 3.049 61 V HA 0.972 5.095 4.120 0.005 0.000 0.309 61 V C -0.787 175.311 176.094 0.007 0.000 1.148 61 V CA 0.083 62.423 62.300 0.066 0.000 0.990 61 V CB 1.687 33.483 31.823 -0.044 0.000 1.039 61 V HN 1.920 nan 8.190 nan 0.000 0.430 62 A N 4.820 127.596 122.820 -0.074 0.000 2.594 62 A HA 0.842 5.165 4.320 0.005 0.000 0.291 62 A C -1.285 176.317 177.584 0.030 0.000 1.105 62 A CA -0.849 51.118 52.037 -0.117 0.000 0.694 62 A CB 1.500 20.237 19.000 -0.439 0.000 1.291 62 A HN 0.961 nan 8.150 nan 0.000 0.410 63 L N 0.865 122.124 121.223 0.060 0.000 2.439 63 L HA 0.438 4.781 4.340 0.005 0.000 0.269 63 L C 0.832 177.726 176.870 0.040 0.000 1.179 63 L CA -0.014 54.882 54.840 0.093 0.000 0.828 63 L CB 0.435 42.526 42.059 0.054 0.000 1.106 63 L HN 0.756 nan 8.230 nan 0.000 0.467 64 R N 1.704 122.200 120.500 -0.007 0.000 2.393 64 R HA 0.144 4.487 4.340 0.005 0.000 0.315 64 R C 0.564 176.843 176.300 -0.036 0.000 0.952 64 R CA -0.453 55.669 56.100 0.035 0.000 0.842 64 R CB 1.456 31.797 30.300 0.069 0.000 1.163 64 R HN 0.715 nan 8.270 nan 0.000 0.450 65 Q N 1.411 121.193 119.800 -0.030 0.000 2.096 65 Q HA -0.171 4.172 4.340 0.005 0.000 0.204 65 Q C 1.234 177.199 176.000 -0.060 0.000 0.982 65 Q CA 2.482 58.254 55.803 -0.051 0.000 0.850 65 Q CB 0.150 28.851 28.738 -0.063 0.000 0.901 65 Q HN 0.778 nan 8.270 nan 0.000 0.422 66 S N -1.590 114.079 115.700 -0.053 0.000 2.522 66 S HA 0.240 4.713 4.470 0.005 0.000 0.227 66 S C 0.598 175.166 174.600 -0.054 0.000 0.986 66 S CA 0.274 58.447 58.200 -0.045 0.000 0.929 66 S CB 0.551 63.735 63.200 -0.027 0.000 0.769 66 S HN 0.539 nan 8.310 nan 0.000 0.529 67 G N -1.031 107.717 108.800 -0.085 0.000 2.379 67 G HA2 0.514 4.478 3.960 0.005 0.000 0.609 67 G HA3 0.514 4.478 3.960 0.005 0.000 0.609 67 G C 0.089 174.874 174.900 -0.191 0.000 1.484 67 G CA -0.430 44.592 45.100 -0.131 0.000 0.921 67 G HN 1.525 nan 8.290 nan 0.000 0.658 68 G N 0.056 108.636 108.800 -0.367 0.000 2.569 68 G HA2 0.215 4.178 3.960 0.005 0.000 0.259 68 G HA3 0.215 4.178 3.960 0.005 0.000 0.259 68 G C -0.303 174.127 174.900 -0.783 0.000 1.263 68 G CA 0.756 45.521 45.100 -0.559 0.000 0.928 68 G HN 1.889 nan 8.290 nan 0.000 0.572 69 Y N -1.295 119.026 120.300 0.036 0.000 2.605 69 Y HA 0.646 5.199 4.550 0.005 0.000 0.343 69 Y C 0.753 176.674 175.900 0.035 0.000 1.036 69 Y CA -0.439 57.662 58.100 0.003 0.000 1.065 69 Y CB 1.965 40.416 38.460 -0.014 0.000 1.288 69 Y HN 0.936 nan 8.280 nan 0.000 0.481 70 V N -0.846 119.160 119.914 0.153 0.000 2.919 70 V HA 1.066 5.190 4.120 0.005 0.000 0.316 70 V C -0.533 175.665 176.094 0.173 0.000 1.077 70 V CA -1.031 61.333 62.300 0.107 0.000 0.977 70 V CB 1.305 33.092 31.823 -0.059 0.000 1.039 70 V HN 1.066 nan 8.190 nan 0.000 0.441 71 A N 1.527 124.513 122.820 0.278 0.000 2.612 71 A HA 0.865 5.188 4.320 0.005 0.000 0.293 71 A C -0.323 177.340 177.584 0.130 0.000 1.075 71 A CA -0.116 52.070 52.037 0.249 0.000 0.680 71 A CB 1.670 20.758 19.000 0.147 0.000 1.279 71 A HN 1.659 nan 8.150 nan 0.000 0.411 72 T N -0.087 114.449 114.554 -0.030 0.000 2.756 72 T HA 0.711 5.065 4.350 0.005 0.000 0.290 72 T C -0.468 174.205 174.700 -0.045 0.000 0.985 72 T CA -0.166 61.748 62.100 -0.310 0.000 0.955 72 T CB -0.021 68.360 68.868 -0.811 0.000 0.930 72 T HN 0.481 nan 8.240 nan 0.000 0.451 73 I N 3.050 123.631 120.570 0.018 0.000 2.447 73 I HA 0.565 4.738 4.170 0.005 0.000 0.287 73 I C 1.263 177.427 176.117 0.080 0.000 1.023 73 I CA -0.634 60.700 61.300 0.057 0.000 1.083 73 I CB 1.440 39.467 38.000 0.045 0.000 1.245 73 I HN 1.003 nan 8.210 nan 0.000 0.434 74 G N 4.966 113.807 108.800 0.067 0.000 2.660 74 G HA2 -0.355 3.609 3.960 0.005 0.000 0.321 74 G HA3 -0.355 3.609 3.960 0.005 0.000 0.321 74 G C 0.604 175.524 174.900 0.033 0.000 1.246 74 G CA 0.797 45.917 45.100 0.033 0.000 1.000 74 G HN 0.781 nan 8.290 nan 0.000 0.550 75 T N -1.385 113.132 114.554 -0.062 0.000 3.258 75 T HA 0.602 4.955 4.350 0.005 0.000 0.263 75 T C 0.236 174.889 174.700 -0.077 0.000 0.983 75 T CA 0.397 62.336 62.100 -0.268 0.000 0.907 75 T CB 0.115 68.765 68.868 -0.364 0.000 1.096 75 T HN 0.640 nan 8.240 nan 0.000 0.556 76 K N 0.998 121.480 120.400 0.136 0.000 2.292 76 K HA 0.534 4.858 4.320 0.005 0.000 0.257 76 K C -1.216 175.412 176.600 0.047 0.000 0.940 76 K CA -0.813 55.542 56.287 0.113 0.000 0.811 76 K CB 1.483 34.017 32.500 0.057 0.000 1.120 76 K HN 0.085 nan 8.250 nan 0.000 0.428 77 F N 1.912 121.873 119.950 0.020 0.000 2.438 77 F HA 0.176 4.706 4.527 0.005 0.000 0.356 77 F C 0.304 176.046 175.800 -0.097 0.000 1.099 77 F CA -0.240 57.656 58.000 -0.174 0.000 1.185 77 F CB 0.596 39.457 39.000 -0.232 0.000 1.115 77 F HN 0.391 nan 8.300 nan 0.000 0.526 78 C N 2.436 121.808 119.300 0.121 0.000 2.712 78 C HA 0.827 5.290 4.460 0.005 0.000 0.308 78 C C 0.052 175.094 174.990 0.086 0.000 1.201 78 C CA -1.209 57.856 59.018 0.079 0.000 1.554 78 C CB 1.206 28.990 27.740 0.073 0.000 2.117 78 C HN 0.927 nan 8.230 nan 0.000 0.480 79 A N 1.950 124.808 122.820 0.064 0.000 2.328 79 A HA 0.675 4.998 4.320 0.005 0.000 0.284 79 A C -0.833 176.819 177.584 0.113 0.000 1.160 79 A CA -0.181 51.910 52.037 0.089 0.000 0.818 79 A CB 0.320 19.365 19.000 0.075 0.000 1.087 79 A HN 0.916 nan 8.150 nan 0.000 0.504 80 L N 3.060 124.381 121.223 0.162 0.000 2.294 80 L HA 0.442 4.785 4.340 0.005 0.000 0.283 80 L C -0.326 176.679 176.870 0.225 0.000 1.015 80 L CA -0.471 54.494 54.840 0.209 0.000 0.831 80 L CB 1.177 43.418 42.059 0.303 0.000 1.217 80 L HN 0.682 nan 8.230 nan 0.000 0.420 81 N N 4.789 123.586 118.700 0.162 0.000 2.402 81 N HA -0.013 4.730 4.740 0.005 0.000 0.252 81 N C 0.638 176.275 175.510 0.212 0.000 1.118 81 N CA -0.168 52.975 53.050 0.154 0.000 0.945 81 N CB 0.217 38.754 38.487 0.082 0.000 1.147 81 N HN 0.843 nan 8.380 nan 0.000 0.495 82 W N 4.825 126.178 121.300 0.088 0.000 2.329 82 W HA -0.247 4.416 4.660 0.004 0.000 0.324 82 W C 1.075 177.629 176.519 0.058 0.000 1.222 82 W CA 1.296 58.715 57.345 0.123 0.000 1.270 82 W CB 0.050 29.640 29.460 0.218 0.000 1.167 82 W HN 0.572 nan 8.180 nan 0.000 0.467 83 K N -0.027 120.468 120.400 0.157 0.000 2.071 83 K HA -0.286 4.038 4.320 0.005 0.000 0.217 83 K C 1.743 178.315 176.600 -0.046 0.000 1.054 83 K CA 2.490 58.806 56.287 0.048 0.000 0.937 83 K CB -0.585 31.967 32.500 0.086 0.000 0.719 83 K HN 0.302 nan 8.250 nan 0.000 0.454 84 E N 0.012 120.197 120.200 -0.025 0.000 2.385 84 E HA -0.049 4.304 4.350 0.005 0.000 0.194 84 E C -0.320 176.231 176.600 -0.081 0.000 1.013 84 E CA 0.007 56.382 56.400 -0.043 0.000 0.866 84 E CB 0.385 30.078 29.700 -0.012 0.000 0.832 84 E HN 0.211 nan 8.360 nan 0.000 0.500 85 Q N 0.187 119.920 119.800 -0.112 0.000 2.481 85 Q HA -0.145 4.198 4.340 0.005 0.000 0.283 85 Q C -1.041 174.922 176.000 -0.062 0.000 1.292 85 Q CA 0.625 56.346 55.803 -0.137 0.000 0.819 85 Q CB -1.962 26.657 28.738 -0.197 0.000 1.202 85 Q HN 0.227 nan 8.270 nan 0.000 0.446 86 S N -1.742 113.949 115.700 -0.014 0.000 2.542 86 S HA 0.914 5.388 4.470 0.005 0.000 0.293 86 S C -0.388 174.235 174.600 0.039 0.000 1.089 86 S CA -0.453 57.752 58.200 0.008 0.000 0.961 86 S CB 2.545 65.750 63.200 0.009 0.000 1.062 86 S HN 0.582 nan 8.310 nan 0.000 0.483 87 A N 1.761 124.603 122.820 0.037 0.000 2.342 87 A HA 0.790 5.113 4.320 0.005 0.000 0.323 87 A C -0.858 176.750 177.584 0.041 0.000 1.125 87 A CA -0.837 51.230 52.037 0.050 0.000 0.785 87 A CB 1.225 20.255 19.000 0.049 0.000 1.221 87 A HN 0.954 nan 8.150 nan 0.000 0.463 88 V N 2.983 122.923 119.914 0.044 0.000 2.409 88 V HA 0.286 4.409 4.120 0.005 0.000 0.291 88 V C -0.013 176.096 176.094 0.025 0.000 1.020 88 V CA -0.657 61.663 62.300 0.034 0.000 0.848 88 V CB 1.548 33.393 31.823 0.035 0.000 0.990 88 V HN 0.663 nan 8.190 nan 0.000 0.430 89 V N 6.656 126.584 119.914 0.023 0.000 2.485 89 V HA 0.109 4.233 4.120 0.005 0.000 0.287 89 V C 1.150 177.239 176.094 -0.008 0.000 1.022 89 V CA 0.303 62.617 62.300 0.022 0.000 1.067 89 V CB 0.671 32.512 31.823 0.029 0.000 0.967 89 V HN 0.747 nan 8.190 nan 0.000 0.479 90 L N 3.754 124.953 121.223 -0.040 0.000 2.221 90 L HA 0.491 4.834 4.340 0.005 0.000 0.202 90 L C 0.923 177.771 176.870 -0.036 0.000 1.074 90 L CA 1.053 55.792 54.840 -0.168 0.000 0.795 90 L CB -0.016 41.828 42.059 -0.359 0.000 0.960 90 L HN 0.786 nan 8.230 nan 0.000 0.458 91 A N -0.468 122.394 122.820 0.070 0.000 2.597 91 A HA 0.592 4.915 4.320 0.005 0.000 0.292 91 A C -0.712 176.965 177.584 0.154 0.000 1.057 91 A CA -0.235 51.875 52.037 0.122 0.000 0.674 91 A CB 1.214 20.302 19.000 0.146 0.000 1.278 91 A HN 0.047 nan 8.150 nan 0.000 0.416 92 T N -1.489 113.112 114.554 0.079 0.000 2.907 92 T HA 0.862 5.215 4.350 0.005 0.000 0.292 92 T C -0.169 174.473 174.700 -0.096 0.000 1.043 92 T CA -0.068 62.035 62.100 0.005 0.000 1.003 92 T CB 1.032 69.889 68.868 -0.019 0.000 1.084 92 T HN 2.212 nan 8.240 nan 0.000 0.483 93 V N -1.624 118.141 119.914 -0.248 0.000 3.141 93 V HA 0.717 4.840 4.120 0.005 0.000 0.312 93 V C -0.829 175.074 176.094 -0.318 0.000 1.157 93 V CA -1.000 61.047 62.300 -0.422 0.000 1.041 93 V CB 1.386 32.599 31.823 -1.017 0.000 1.071 93 V HN 0.940 nan 8.190 nan 0.000 0.441 94 D N 1.270 121.545 120.400 -0.208 0.000 2.772 94 D HA -0.185 4.458 4.640 0.005 0.000 0.233 94 D C 1.106 177.350 176.300 -0.094 0.000 1.143 94 D CA 1.263 55.195 54.000 -0.112 0.000 0.700 94 D CB -1.117 39.589 40.800 -0.156 0.000 1.076 94 D HN 0.885 nan 8.370 nan 0.000 0.430 95 N N 0.577 119.232 118.700 -0.076 0.000 2.258 95 N HA -0.175 4.568 4.740 0.005 0.000 0.187 95 N C 1.087 176.578 175.510 -0.031 0.000 1.012 95 N CA 1.471 54.491 53.050 -0.050 0.000 0.870 95 N CB -0.051 38.415 38.487 -0.036 0.000 0.977 95 N HN 0.526 nan 8.380 nan 0.000 0.434 96 D N 0.142 120.529 120.400 -0.021 0.000 2.340 96 D HA 0.025 4.668 4.640 0.005 0.000 0.220 96 D C 0.271 176.564 176.300 -0.011 0.000 1.039 96 D CA 0.414 54.409 54.000 -0.009 0.000 0.866 96 D CB 0.135 40.937 40.800 0.003 0.000 0.913 96 D HN -0.056 nan 8.370 nan 0.000 0.523 97 K N 0.796 121.181 120.400 -0.025 0.000 2.123 97 K HA 0.206 4.529 4.320 0.005 0.000 0.259 97 K C 0.457 177.043 176.600 -0.023 0.000 0.960 97 K CA -0.541 55.733 56.287 -0.021 0.000 0.872 97 K CB 2.265 34.747 32.500 -0.030 0.000 1.079 97 K HN -0.062 nan 8.250 nan 0.000 0.440 98 K N 1.430 121.824 120.400 -0.010 0.000 2.551 98 K HA -0.009 4.314 4.320 0.005 0.000 0.204 98 K C -0.348 176.245 176.600 -0.012 0.000 1.033 98 K CA 0.370 56.652 56.287 -0.009 0.000 1.187 98 K CB -0.104 32.394 32.500 -0.003 0.000 0.900 98 K HN 0.626 nan 8.250 nan 0.000 0.499 99 N N -0.002 118.685 118.700 -0.022 0.000 3.873 99 N HA -0.042 4.702 4.740 0.005 0.000 0.108 99 N C -1.953 173.539 175.510 -0.030 0.000 0.818 99 N CA -0.109 52.928 53.050 -0.022 0.000 3.310 99 N CB -0.929 37.550 38.487 -0.013 0.000 1.214 99 N HN 0.084 nan 8.380 nan 0.000 0.815 100 N N 0.767 119.439 118.700 -0.047 0.000 2.476 100 N HA 0.656 5.399 4.740 0.005 0.000 0.275 100 N C -0.322 175.138 175.510 -0.084 0.000 1.190 100 N CA -0.165 52.845 53.050 -0.066 0.000 0.977 100 N CB 0.846 39.278 38.487 -0.092 0.000 1.200 100 N HN 0.481 nan 8.380 nan 0.000 0.515 101 R N -0.642 119.804 120.500 -0.090 0.000 2.739 101 R HA 0.483 4.826 4.340 0.005 0.000 0.271 101 R C -1.181 175.058 176.300 -0.101 0.000 1.010 101 R CA -0.740 55.309 56.100 -0.085 0.000 0.897 101 R CB 0.512 30.808 30.300 -0.007 0.000 1.236 101 R HN 0.156 nan 8.270 nan 0.000 0.466 102 F N 0.983 120.882 119.950 -0.085 0.000 2.539 102 F HA 0.142 4.673 4.527 0.006 0.000 0.340 102 F C 1.181 176.962 175.800 -0.031 0.000 1.185 102 F CA 0.692 58.638 58.000 -0.089 0.000 1.333 102 F CB 0.538 39.423 39.000 -0.191 0.000 1.152 102 F HN 0.734 nan 8.300 nan 0.000 0.602 103 N N -0.052 118.809 118.700 0.267 0.000 2.297 103 N HA 0.124 4.867 4.740 0.005 0.000 0.173 103 N C -1.204 174.410 175.510 0.173 0.000 1.566 103 N CA -0.288 52.861 53.050 0.165 0.000 1.092 103 N CB -0.094 38.460 38.487 0.111 0.000 1.459 103 N HN 0.440 nan 8.380 nan 0.000 0.310 104 D N -0.734 119.768 120.400 0.170 0.000 2.372 104 D HA 0.517 5.160 4.640 0.005 0.000 0.243 104 D C -0.384 176.061 176.300 0.242 0.000 1.121 104 D CA 0.511 54.621 54.000 0.184 0.000 0.898 104 D CB 0.890 41.786 40.800 0.160 0.000 1.202 104 D HN 0.533 nan 8.370 nan 0.000 0.428 105 G N 1.131 110.097 108.800 0.277 0.000 2.704 105 G HA2 0.590 4.553 3.960 0.005 0.000 0.293 105 G HA3 0.590 4.553 3.960 0.005 0.000 0.293 105 G C -1.431 173.777 174.900 0.512 0.000 1.421 105 G CA -0.639 44.698 45.100 0.395 0.000 0.870 105 G HN 0.467 nan 8.290 nan 0.000 0.492 106 K N 0.187 120.972 120.400 0.642 0.000 2.578 106 K HA 0.490 4.813 4.320 0.005 0.000 0.269 106 K C -1.244 175.707 176.600 0.585 0.000 0.941 106 K CA -0.676 55.943 56.287 0.553 0.000 0.847 106 K CB 2.537 35.368 32.500 0.552 0.000 1.397 106 K HN 0.398 nan 8.250 nan 0.000 0.422 107 V N 3.568 123.676 119.914 0.323 0.000 2.583 107 V HA 0.088 4.211 4.120 0.005 0.000 0.287 107 V C 0.312 176.302 176.094 -0.173 0.000 1.051 107 V CA -0.347 62.043 62.300 0.149 0.000 1.010 107 V CB 1.018 32.894 31.823 0.088 0.000 0.988 107 V HN 0.886 nan 8.190 nan 0.000 0.478 108 D N 6.224 126.262 120.400 -0.603 0.000 2.411 108 D HA 0.219 4.862 4.640 0.005 0.000 0.251 108 D C -2.117 173.401 176.300 -1.304 0.000 1.201 108 D CA -2.253 50.748 54.000 -1.666 0.000 0.996 108 D CB 0.974 40.865 40.800 -1.516 0.000 1.101 108 D HN 0.202 nan 8.370 nan 0.000 0.504 109 P HA 0.082 nan 4.420 nan 0.000 0.231 109 P C 0.332 177.031 177.300 -1.000 0.000 1.158 109 P CA 1.332 63.266 63.100 -1.943 0.000 0.763 109 P CB 0.137 30.683 31.700 -1.922 0.000 0.805 110 A N -1.135 121.296 122.820 -0.649 0.000 2.465 110 A HA 0.561 4.884 4.320 0.005 0.000 0.255 110 A C 1.402 178.809 177.584 -0.295 0.000 1.274 110 A CA 0.352 52.168 52.037 -0.367 0.000 0.920 110 A CB -0.792 18.055 19.000 -0.255 0.000 1.033 110 A HN 0.181 nan 8.150 nan 0.000 0.516 111 G N 0.065 108.680 108.800 -0.307 0.000 2.137 111 G HA2 -0.233 3.730 3.960 0.005 0.000 0.237 111 G HA3 -0.233 3.730 3.960 0.005 0.000 0.237 111 G C 0.062 174.912 174.900 -0.083 0.000 1.002 111 G CA 0.100 45.099 45.100 -0.167 0.000 0.702 111 G HN 0.631 nan 8.290 nan 0.000 0.515 112 R N -0.647 119.796 120.500 -0.095 0.000 2.368 112 R HA 0.426 4.769 4.340 0.005 0.000 0.302 112 R C -0.529 175.920 176.300 0.248 0.000 1.002 112 R CA -0.953 55.141 56.100 -0.010 0.000 0.929 112 R CB 1.183 31.312 30.300 -0.285 0.000 1.073 112 R HN 0.116 nan 8.270 nan 0.000 0.464 113 Y N 4.143 124.487 120.300 0.072 0.000 2.600 113 Y HA 0.185 4.739 4.550 0.006 0.000 0.351 113 Y C -0.884 175.140 175.900 0.206 0.000 1.042 113 Y CA -1.572 56.562 58.100 0.056 0.000 1.333 113 Y CB -0.211 38.069 38.460 -0.299 0.000 1.172 113 Y HN 0.395 nan 8.280 nan 0.000 0.517 114 F N 3.416 123.619 119.950 0.420 0.000 2.412 114 F HA 0.563 5.093 4.527 0.005 0.000 0.348 114 F C 0.334 176.345 175.800 0.352 0.000 1.102 114 F CA -0.273 57.955 58.000 0.380 0.000 1.196 114 F CB 0.920 40.162 39.000 0.403 0.000 1.144 114 F HN 0.529 nan 8.300 nan 0.000 0.541 115 A N 1.905 124.990 122.820 0.442 0.000 2.589 115 A HA 0.771 5.094 4.320 0.005 0.000 0.296 115 A C -0.711 177.165 177.584 0.487 0.000 1.062 115 A CA -0.212 51.995 52.037 0.284 0.000 0.686 115 A CB 1.090 19.877 19.000 -0.355 0.000 1.282 115 A HN 0.964 nan 8.150 nan 0.000 0.404 116 G N -0.250 108.839 108.800 0.481 0.000 2.600 116 G HA2 0.807 4.770 3.960 0.005 0.000 0.303 116 G HA3 0.807 4.770 3.960 0.005 0.000 0.303 116 G C -0.161 174.964 174.900 0.375 0.000 1.253 116 G CA 0.115 45.479 45.100 0.440 0.000 0.974 116 G HN 1.464 nan 8.290 nan 0.000 0.483 117 T N -2.214 112.459 114.554 0.199 0.000 2.919 117 T HA 0.792 5.146 4.350 0.005 0.000 0.282 117 T C 0.001 174.742 174.700 0.068 0.000 1.020 117 T CA -0.633 61.491 62.100 0.039 0.000 0.994 117 T CB 1.733 70.518 68.868 -0.138 0.000 1.180 117 T HN 1.197 nan 8.240 nan 0.000 0.566 118 M N -0.697 118.912 119.600 0.015 0.000 2.732 118 M HA 0.755 5.238 4.480 0.005 0.000 0.272 118 M C -1.216 175.079 176.300 -0.008 0.000 1.203 118 M CA -1.397 53.914 55.300 0.019 0.000 0.841 118 M CB 1.462 34.073 32.600 0.018 0.000 1.685 118 M HN 0.851 nan 8.290 nan 0.000 0.492 119 A N 1.387 124.203 122.820 -0.007 0.000 2.425 119 A HA 0.472 4.795 4.320 0.005 0.000 0.249 119 A C -0.124 177.450 177.584 -0.017 0.000 1.084 119 A CA 0.018 52.047 52.037 -0.014 0.000 0.781 119 A CB 0.324 19.317 19.000 -0.011 0.000 1.019 119 A HN 0.822 nan 8.150 nan 0.000 0.490 120 E N 1.281 121.471 120.200 -0.017 0.000 2.404 120 E HA 0.207 4.560 4.350 0.005 0.000 0.261 120 E C 0.056 176.648 176.600 -0.013 0.000 1.074 120 E CA 0.385 56.777 56.400 -0.014 0.000 0.917 120 E CB 0.366 30.059 29.700 -0.011 0.000 0.965 120 E HN 0.637 nan 8.360 nan 0.000 0.433 121 E N 0.068 120.260 120.200 -0.013 0.000 2.342 121 E HA 0.252 4.605 4.350 0.005 0.000 0.257 121 E C 0.331 176.929 176.600 -0.004 0.000 1.150 121 E CA 0.524 56.916 56.400 -0.013 0.000 0.926 121 E CB 0.957 30.645 29.700 -0.020 0.000 1.074 121 E HN 0.730 nan 8.360 nan 0.000 0.449 122 T N -2.811 111.742 114.554 -0.001 0.000 2.993 122 T HA 0.560 4.913 4.350 0.005 0.000 0.260 122 T C 0.168 174.875 174.700 0.012 0.000 0.939 122 T CA -0.020 62.084 62.100 0.006 0.000 0.886 122 T CB 0.659 69.530 68.868 0.006 0.000 1.209 122 T HN 0.411 nan 8.240 nan 0.000 0.518 123 A N 1.103 123.930 122.820 0.011 0.000 2.588 123 A HA 0.864 5.187 4.320 0.005 0.000 0.290 123 A C -3.338 174.259 177.584 0.020 0.000 1.136 123 A CA -1.743 50.307 52.037 0.022 0.000 0.681 123 A CB 0.968 19.985 19.000 0.028 0.000 1.282 123 A HN 0.073 nan 8.150 nan 0.000 0.421 124 P HA 0.508 nan 4.420 nan 0.000 0.287 124 P C -0.826 176.515 177.300 0.068 0.000 1.270 124 P CA -0.124 63.003 63.100 0.045 0.000 0.844 124 P CB 1.526 33.302 31.700 0.127 0.000 1.068 125 A N 2.620 125.464 122.820 0.041 0.000 2.437 125 A HA 0.479 4.802 4.320 0.005 0.000 0.303 125 A C -0.084 177.492 177.584 -0.013 0.000 1.324 125 A CA -0.090 51.928 52.037 -0.031 0.000 0.983 125 A CB -0.884 18.068 19.000 -0.079 0.000 1.142 125 A HN 0.412 nan 8.150 nan 0.000 0.541 126 V N 2.342 122.249 119.914 -0.012 0.000 2.569 126 V HA 0.876 5.000 4.120 0.005 0.000 0.301 126 V C -0.711 175.374 176.094 -0.015 0.000 1.044 126 V CA -0.643 61.654 62.300 -0.007 0.000 0.874 126 V CB 0.620 32.448 31.823 0.008 0.000 1.002 126 V HN 1.317 nan 8.190 nan 0.000 0.424 127 L N 0.474 121.683 121.223 -0.022 0.000 3.020 127 L HA 0.679 5.023 4.340 0.005 0.000 0.273 127 L C -0.667 176.186 176.870 -0.029 0.000 1.018 127 L CA -0.870 53.955 54.840 -0.025 0.000 0.950 127 L CB 2.059 44.098 42.059 -0.034 0.000 1.510 127 L HN 0.741 nan 8.230 nan 0.000 0.404 128 E N 1.601 121.788 120.200 -0.022 0.000 2.376 128 E HA 0.190 4.543 4.350 0.005 0.000 0.266 128 E C -0.674 175.901 176.600 -0.042 0.000 1.009 128 E CA -0.609 55.780 56.400 -0.019 0.000 0.902 128 E CB 0.729 30.428 29.700 -0.002 0.000 0.972 128 E HN 0.365 nan 8.360 nan 0.000 0.439 129 R N 2.631 123.091 120.500 -0.067 0.000 2.539 129 R HA 0.086 4.429 4.340 0.005 0.000 0.275 129 R C 0.061 176.304 176.300 -0.095 0.000 1.077 129 R CA -0.175 55.803 56.100 -0.205 0.000 1.097 129 R CB 0.186 30.307 30.300 -0.298 0.000 1.018 129 R HN 0.766 nan 8.270 nan 0.000 0.483 130 H N 0.678 119.775 119.070 0.045 0.000 2.820 130 H HA -0.120 4.439 4.556 0.005 0.000 0.295 130 H C 0.349 175.711 175.328 0.056 0.000 1.187 130 H CA 0.465 56.549 56.048 0.059 0.000 1.144 130 H CB -0.794 29.002 29.762 0.057 0.000 1.354 130 H HN 0.502 nan 8.280 nan 0.000 0.395 131 Q N -0.174 119.690 119.800 0.106 0.000 2.360 131 Q HA 0.230 4.574 4.340 0.005 0.000 0.202 131 Q C 1.570 177.616 176.000 0.076 0.000 0.915 131 Q CA 0.850 56.700 55.803 0.079 0.000 0.943 131 Q CB 0.829 29.590 28.738 0.039 0.000 1.064 131 Q HN 0.548 nan 8.270 nan 0.000 0.511 132 G N 0.031 108.892 108.800 0.100 0.000 2.511 132 G HA2 0.694 4.657 3.960 0.005 0.000 0.316 132 G HA3 0.694 4.657 3.960 0.005 0.000 0.316 132 G C -1.134 173.826 174.900 0.100 0.000 1.210 132 G CA 0.015 45.172 45.100 0.096 0.000 0.969 132 G HN 0.193 nan 8.290 nan 0.000 0.492 133 A N -0.972 121.874 122.820 0.044 0.000 2.606 133 A HA 0.641 4.964 4.320 0.005 0.000 0.293 133 A C -1.626 175.778 177.584 -0.299 0.000 1.082 133 A CA -0.579 51.355 52.037 -0.172 0.000 0.685 133 A CB 1.839 20.608 19.000 -0.385 0.000 1.284 133 A HN 1.198 nan 8.150 nan 0.000 0.408 134 L N 1.220 122.083 121.223 -0.600 0.000 2.275 134 L HA 0.766 5.109 4.340 0.005 0.000 0.288 134 L C -1.472 175.102 176.870 -0.492 0.000 1.046 134 L CA -0.052 54.496 54.840 -0.486 0.000 0.805 134 L CB 0.362 41.882 42.059 -0.899 0.000 1.193 134 L HN 0.618 nan 8.230 nan 0.000 0.426 135 Y N 1.937 122.311 120.300 0.122 0.000 2.598 135 Y HA 0.745 5.299 4.550 0.005 0.000 0.340 135 Y C 0.100 176.076 175.900 0.127 0.000 1.038 135 Y CA -0.627 57.567 58.100 0.156 0.000 1.100 135 Y CB 2.299 40.940 38.460 0.302 0.000 1.281 135 Y HN 0.631 nan 8.280 nan 0.000 0.488 136 S N 1.202 116.993 115.700 0.152 0.000 2.536 136 S HA 0.641 5.115 4.470 0.005 0.000 0.287 136 S C -1.742 172.818 174.600 -0.066 0.000 1.101 136 S CA -0.824 57.298 58.200 -0.131 0.000 0.950 136 S CB 1.696 64.454 63.200 -0.736 0.000 1.056 136 S HN 0.606 nan 8.310 nan 0.000 0.481 137 L N 3.323 124.324 121.223 -0.371 0.000 2.257 137 L HA 0.632 4.975 4.340 0.005 0.000 0.290 137 L C -1.246 175.575 176.870 -0.081 0.000 1.044 137 L CA -0.394 54.156 54.840 -0.483 0.000 0.810 137 L CB -0.204 41.033 42.059 -1.369 0.000 1.193 137 L HN 0.736 nan 8.230 nan 0.000 0.425 138 F N 6.365 126.153 119.950 -0.271 0.000 2.378 138 F HA 0.369 4.899 4.527 0.006 0.000 0.319 138 F C -1.090 174.651 175.800 -0.099 0.000 1.155 138 F CA -1.435 56.409 58.000 -0.260 0.000 1.157 138 F CB 0.116 38.673 39.000 -0.738 0.000 1.252 138 F HN 0.495 nan 8.300 nan 0.000 0.550 139 P HA -0.168 nan 4.420 nan 0.000 0.218 139 P C 0.509 177.740 177.300 -0.115 0.000 1.146 139 P CA 1.586 64.591 63.100 -0.160 0.000 0.813 139 P CB 0.193 31.782 31.700 -0.184 0.000 0.778 140 D N -2.719 117.635 120.400 -0.075 0.000 2.328 140 D HA 0.045 4.689 4.640 0.005 0.000 0.221 140 D C 0.042 176.262 176.300 -0.133 0.000 1.072 140 D CA 0.271 54.179 54.000 -0.153 0.000 0.850 140 D CB -0.159 40.678 40.800 0.063 0.000 0.922 140 D HN 0.398 nan 8.370 nan 0.000 0.516 141 H N -1.468 117.619 119.070 0.028 0.000 3.433 141 H HA -0.134 4.425 4.556 0.005 0.000 0.186 141 H C 0.546 175.879 175.328 0.009 0.000 1.011 141 H CA 0.171 56.237 56.048 0.030 0.000 1.190 141 H CB -1.642 28.162 29.762 0.070 0.000 1.057 141 H HN 0.439 nan 8.280 nan 0.000 0.349 142 H N 0.093 119.237 119.070 0.124 0.000 2.546 142 H HA 0.581 5.140 4.556 0.006 0.000 0.365 142 H C 0.129 175.473 175.328 0.027 0.000 1.220 142 H CA -0.292 55.770 56.048 0.023 0.000 1.386 142 H CB 1.297 31.009 29.762 -0.084 0.000 1.510 142 H HN 0.003 nan 8.280 nan 0.000 0.591 143 V N 1.639 121.610 119.914 0.096 0.000 2.555 143 V HA 0.238 4.361 4.120 0.005 0.000 0.302 143 V C 0.219 176.342 176.094 0.048 0.000 1.038 143 V CA -0.930 61.415 62.300 0.076 0.000 0.887 143 V CB 1.692 33.585 31.823 0.116 0.000 0.991 143 V HN 0.756 nan 8.190 nan 0.000 0.434 144 K N 3.720 124.127 120.400 0.012 0.000 2.206 144 K HA 0.504 4.827 4.320 0.005 0.000 0.264 144 K C -0.616 175.843 176.600 -0.236 0.000 0.967 144 K CA -0.718 55.451 56.287 -0.196 0.000 0.844 144 K CB 1.271 33.551 32.500 -0.368 0.000 1.099 144 K HN 0.652 nan 8.250 nan 0.000 0.441 145 K N 4.195 124.439 120.400 -0.260 0.000 2.293 145 K HA 0.148 4.471 4.320 0.005 0.000 0.267 145 K C -0.341 175.994 176.600 -0.442 0.000 1.010 145 K CA -0.409 55.673 56.287 -0.341 0.000 0.875 145 K CB 0.612 33.014 32.500 -0.162 0.000 1.106 145 K HN 0.565 nan 8.250 nan 0.000 0.450 146 Y N 3.800 123.878 120.300 -0.371 0.000 2.231 146 Y HA 0.058 4.611 4.550 0.005 0.000 0.294 146 Y C 0.353 176.186 175.900 -0.111 0.000 1.120 146 Y CA 0.743 58.680 58.100 -0.272 0.000 1.141 146 Y CB 0.232 38.407 38.460 -0.476 0.000 1.022 146 Y HN 0.575 nan 8.280 nan 0.000 0.523 147 F N -1.911 118.054 119.950 0.024 0.000 2.719 147 F HA 0.496 5.027 4.527 0.005 0.000 0.309 147 F C -1.348 174.434 175.800 -0.029 0.000 1.138 147 F CA -1.962 56.051 58.000 0.022 0.000 0.943 147 F CB 0.680 39.739 39.000 0.098 0.000 1.304 147 F HN -0.093 nan 8.300 nan 0.000 0.445 148 D N -1.230 119.327 120.400 0.263 0.000 2.658 148 D HA 0.343 4.986 4.640 0.005 0.000 0.243 148 D C -0.423 176.037 176.300 0.266 0.000 1.159 148 D CA -0.289 53.822 54.000 0.185 0.000 1.084 148 D CB 0.033 40.886 40.800 0.087 0.000 1.227 148 D HN 0.560 nan 8.370 nan 0.000 0.636 149 Q N -1.691 118.224 119.800 0.191 0.000 2.494 149 Q HA -0.086 4.257 4.340 0.005 0.000 0.272 149 Q C -0.666 175.518 176.000 0.305 0.000 1.145 149 Q CA 0.321 56.239 55.803 0.192 0.000 0.943 149 Q CB -2.602 26.178 28.738 0.070 0.000 1.338 149 Q HN 0.416 nan 8.270 nan 0.000 0.492 150 V N 1.120 121.220 119.914 0.310 0.000 2.583 150 V HA 0.082 4.205 4.120 0.005 0.000 0.287 150 V C 1.561 177.789 176.094 0.224 0.000 1.051 150 V CA -0.008 62.488 62.300 0.326 0.000 1.010 150 V CB 1.417 33.456 31.823 0.360 0.000 0.988 150 V HN 0.138 nan 8.190 nan 0.000 0.478 151 D N 3.047 123.541 120.400 0.157 0.000 2.154 151 D HA 0.167 4.810 4.640 0.005 0.000 0.211 151 D C 0.387 176.694 176.300 0.013 0.000 0.977 151 D CA 1.547 55.551 54.000 0.006 0.000 0.869 151 D CB 0.396 41.149 40.800 -0.079 0.000 1.022 151 D HN 0.426 nan 8.370 nan 0.000 0.461 152 I N 0.652 121.230 120.570 0.014 0.000 2.517 152 I HA 0.073 4.246 4.170 0.005 0.000 0.280 152 I C -0.344 175.791 176.117 0.030 0.000 1.061 152 I CA -0.402 60.898 61.300 -0.001 0.000 1.091 152 I CB 2.089 40.047 38.000 -0.070 0.000 1.205 152 I HN -0.209 nan 8.210 nan 0.000 0.459 153 S N 4.544 120.314 115.700 0.117 0.000 2.533 153 S HA 0.275 4.748 4.470 0.005 0.000 0.282 153 S C 0.049 174.702 174.600 0.089 0.000 1.304 153 S CA 0.336 58.652 58.200 0.193 0.000 1.063 153 S CB 0.420 63.827 63.200 0.344 0.000 0.881 153 S HN 0.760 nan 8.310 nan 0.000 0.493 154 N N 2.761 121.432 118.700 -0.049 0.000 2.476 154 N HA 0.291 5.034 4.740 0.005 0.000 0.162 154 N C 0.206 175.687 175.510 -0.048 0.000 1.860 154 N CA 0.349 53.380 53.050 -0.032 0.000 1.352 154 N CB -0.195 38.241 38.487 -0.085 0.000 1.398 154 N HN 0.661 nan 8.380 nan 0.000 0.580 155 G N 0.915 109.670 108.800 -0.074 0.000 2.544 155 G HA2 0.502 4.466 3.960 0.005 0.000 0.242 155 G HA3 0.502 4.466 3.960 0.005 0.000 0.242 155 G C -0.219 174.652 174.900 -0.049 0.000 1.247 155 G CA 0.250 45.337 45.100 -0.021 0.000 0.840 155 G HN 0.675 nan 8.290 nan 0.000 0.578 156 L N -1.385 119.838 121.223 0.000 0.000 2.612 156 L HA 0.876 5.219 4.340 0.005 0.000 0.256 156 L C -1.699 175.071 176.870 -0.168 0.000 0.949 156 L CA -1.169 53.605 54.840 -0.109 0.000 0.867 156 L CB 2.631 44.736 42.059 0.077 0.000 1.417 156 L HN 0.493 nan 8.230 nan 0.000 0.414 157 D N 0.210 120.364 120.400 -0.410 0.000 2.756 157 D HA 0.497 5.140 4.640 0.005 0.000 0.323 157 D C -2.037 174.017 176.300 -0.410 0.000 1.333 157 D CA -0.118 53.743 54.000 -0.232 0.000 0.818 157 D CB 2.089 42.972 40.800 0.138 0.000 1.363 157 D HN 0.620 nan 8.370 nan 0.000 0.458 158 W N 1.145 122.573 121.300 0.213 0.000 2.819 158 W HA 0.343 5.006 4.660 0.005 0.000 0.337 158 W C 0.554 177.235 176.519 0.270 0.000 1.077 158 W CA -0.784 56.633 57.345 0.119 0.000 1.226 158 W CB 1.721 31.118 29.460 -0.106 0.000 1.419 158 W HN 0.385 nan 8.180 nan 0.000 0.502 159 S N 0.968 116.923 115.700 0.424 0.000 2.589 159 S HA 0.144 4.617 4.470 0.005 0.000 0.265 159 S C 0.921 175.747 174.600 0.376 0.000 1.342 159 S CA -0.351 58.103 58.200 0.424 0.000 1.005 159 S CB 0.853 64.241 63.200 0.313 0.000 0.909 159 S HN 0.468 nan 8.310 nan 0.000 0.555 160 L N 0.485 121.854 121.223 0.243 0.000 2.291 160 L HA -0.013 4.331 4.340 0.005 0.000 0.214 160 L C 1.712 178.542 176.870 -0.066 0.000 1.120 160 L CA 1.129 56.044 54.840 0.125 0.000 0.799 160 L CB -0.803 41.301 42.059 0.075 0.000 0.925 160 L HN 0.798 nan 8.230 nan 0.000 0.446 161 D N -1.689 118.721 120.400 0.017 0.000 2.340 161 D HA -0.130 4.513 4.640 0.005 0.000 0.220 161 D C 0.425 176.767 176.300 0.070 0.000 1.039 161 D CA -0.210 53.766 54.000 -0.039 0.000 0.866 161 D CB -0.579 40.246 40.800 0.042 0.000 0.913 161 D HN 0.448 nan 8.370 nan 0.000 0.523 162 H N -0.617 118.565 119.070 0.186 0.000 2.862 162 H HA -0.143 4.416 4.556 0.005 0.000 0.290 162 H C 0.328 175.866 175.328 0.349 0.000 1.211 162 H CA 0.793 56.989 56.048 0.245 0.000 1.140 162 H CB -1.260 28.600 29.762 0.163 0.000 1.341 162 H HN 0.278 nan 8.280 nan 0.000 0.392 163 K N 0.132 120.760 120.400 0.380 0.000 2.402 163 K HA 0.267 4.591 4.320 0.005 0.000 0.203 163 K C 0.098 176.878 176.600 0.300 0.000 1.077 163 K CA 0.182 56.659 56.287 0.316 0.000 1.051 163 K CB 1.439 34.051 32.500 0.187 0.000 0.907 163 K HN 0.120 nan 8.250 nan 0.000 0.554 164 I N 0.912 121.620 120.570 0.231 0.000 2.582 164 I HA 0.287 4.460 4.170 0.005 0.000 0.292 164 I C -1.123 174.905 176.117 -0.149 0.000 1.066 164 I CA -0.961 60.342 61.300 0.004 0.000 1.053 164 I CB 1.571 39.420 38.000 -0.252 0.000 1.241 164 I HN -0.122 nan 8.210 nan 0.000 0.421 165 F N 6.874 126.612 119.950 -0.353 0.000 2.444 165 F HA 0.610 5.141 4.527 0.005 0.000 0.342 165 F C -1.374 174.135 175.800 -0.485 0.000 1.121 165 F CA -0.718 56.904 58.000 -0.632 0.000 0.997 165 F CB 0.965 39.658 39.000 -0.512 0.000 1.130 165 F HN 0.219 nan 8.300 nan 0.000 0.454 166 Y N 5.893 125.739 120.300 -0.757 0.000 2.387 166 Y HA 0.531 5.084 4.550 0.005 0.000 0.336 166 Y C -1.094 174.347 175.900 -0.765 0.000 1.067 166 Y CA -0.855 56.916 58.100 -0.547 0.000 1.114 166 Y CB 1.439 39.721 38.460 -0.297 0.000 1.208 166 Y HN 0.587 nan 8.280 nan 0.000 0.458 167 Y N 2.844 122.930 120.300 -0.358 0.000 2.442 167 Y HA 0.618 5.171 4.550 0.005 0.000 0.330 167 Y C -1.829 174.049 175.900 -0.036 0.000 1.100 167 Y CA -1.569 56.356 58.100 -0.292 0.000 1.034 167 Y CB 1.176 39.523 38.460 -0.189 0.000 1.285 167 Y HN 0.559 nan 8.280 nan 0.000 0.440 168 I N 5.496 125.636 120.570 -0.717 0.000 2.389 168 I HA 0.268 4.441 4.170 0.005 0.000 0.288 168 I C -1.068 174.560 176.117 -0.815 0.000 0.999 168 I CA -0.700 60.274 61.300 -0.543 0.000 1.129 168 I CB 1.493 39.325 38.000 -0.280 0.000 1.288 168 I HN 0.537 nan 8.210 nan 0.000 0.444 169 D N 4.277 124.406 120.400 -0.452 0.000 2.373 169 D HA 0.221 4.864 4.640 0.005 0.000 0.227 169 D C 0.764 176.961 176.300 -0.172 0.000 1.091 169 D CA -0.134 53.755 54.000 -0.186 0.000 0.840 169 D CB 1.629 42.476 40.800 0.078 0.000 1.060 169 D HN 0.389 nan 8.370 nan 0.000 0.502 170 S N 2.765 118.351 115.700 -0.190 0.000 2.383 170 S HA -0.137 4.336 4.470 0.005 0.000 0.229 170 S C 1.522 175.849 174.600 -0.455 0.000 1.030 170 S CA 0.524 58.561 58.200 -0.271 0.000 1.002 170 S CB 0.002 63.064 63.200 -0.231 0.000 0.829 170 S HN 0.488 nan 8.310 nan 0.000 0.467 171 L N 1.923 122.950 121.223 -0.327 0.000 2.627 171 L HA 0.163 4.506 4.340 0.005 0.000 0.233 171 L C 2.051 178.823 176.870 -0.163 0.000 1.144 171 L CA 0.541 55.160 54.840 -0.369 0.000 0.892 171 L CB -0.712 41.258 42.059 -0.149 0.000 1.039 171 L HN 0.362 nan 8.230 nan 0.000 0.442 172 S N -2.593 113.037 115.700 -0.116 0.000 2.528 172 S HA -0.081 4.392 4.470 0.005 0.000 0.219 172 S C 0.820 175.496 174.600 0.127 0.000 0.985 172 S CA -0.190 58.037 58.200 0.045 0.000 0.914 172 S CB -0.512 62.707 63.200 0.032 0.000 0.776 172 S HN 0.359 nan 8.310 nan 0.000 0.526 173 Y N 1.358 121.652 120.300 -0.011 0.000 3.721 173 Y HA -0.198 4.355 4.550 0.005 0.000 0.218 173 Y C 0.506 176.387 175.900 -0.032 0.000 1.188 173 Y CA 0.690 58.780 58.100 -0.017 0.000 1.607 173 Y CB -2.255 36.191 38.460 -0.023 0.000 1.496 173 Y HN 0.492 nan 8.280 nan 0.000 0.626 174 S N -0.733 114.995 115.700 0.048 0.000 2.549 174 S HA 0.785 5.259 4.470 0.005 0.000 0.280 174 S C -0.685 173.927 174.600 0.020 0.000 1.109 174 S CA -0.635 57.581 58.200 0.027 0.000 0.905 174 S CB 1.566 64.773 63.200 0.012 0.000 1.081 174 S HN 0.083 nan 8.310 nan 0.000 0.477 175 V N 4.368 124.318 119.914 0.061 0.000 2.383 175 V HA 0.449 4.573 4.120 0.005 0.000 0.275 175 V C -0.479 175.645 176.094 0.049 0.000 1.036 175 V CA -0.527 61.800 62.300 0.045 0.000 0.889 175 V CB 1.286 33.146 31.823 0.062 0.000 0.985 175 V HN 0.830 nan 8.190 nan 0.000 0.459 176 D N 2.888 123.316 120.400 0.047 0.000 2.272 176 D HA 0.798 5.441 4.640 0.005 0.000 0.247 176 D C -0.092 176.242 176.300 0.057 0.000 0.990 176 D CA -0.090 53.915 54.000 0.009 0.000 0.931 176 D CB 2.135 42.905 40.800 -0.050 0.000 1.195 176 D HN 0.723 nan 8.370 nan 0.000 0.477 177 A N 0.887 123.680 122.820 -0.044 0.000 2.374 177 A HA 0.775 5.098 4.320 0.005 0.000 0.317 177 A C -1.332 176.152 177.584 -0.167 0.000 1.094 177 A CA -0.615 51.398 52.037 -0.041 0.000 0.765 177 A CB 0.766 19.773 19.000 0.012 0.000 1.268 177 A HN 0.439 nan 8.150 nan 0.000 0.438 178 F N 0.618 120.540 119.950 -0.047 0.000 2.563 178 F HA 0.337 4.867 4.527 0.005 0.000 0.316 178 F C -0.123 175.731 175.800 0.090 0.000 1.076 178 F CA -0.747 57.302 58.000 0.080 0.000 0.921 178 F CB 1.903 41.041 39.000 0.230 0.000 1.209 178 F HN 0.483 nan 8.300 nan 0.000 0.462 179 D N 1.345 121.918 120.400 0.288 0.000 2.414 179 D HA 0.011 4.654 4.640 0.005 0.000 0.242 179 D C -1.106 175.400 176.300 0.343 0.000 1.129 179 D CA 0.576 54.726 54.000 0.250 0.000 0.885 179 D CB 1.125 42.030 40.800 0.175 0.000 1.198 179 D HN 0.481 nan 8.370 nan 0.000 0.437 180 Y N 0.901 121.303 120.300 0.171 0.000 2.406 180 Y HA 0.248 4.801 4.550 0.006 0.000 0.340 180 Y C -1.372 174.612 175.900 0.141 0.000 0.975 180 Y CA -1.089 57.115 58.100 0.174 0.000 1.056 180 Y CB 1.795 40.394 38.460 0.231 0.000 1.210 180 Y HN 0.111 nan 8.280 nan 0.000 0.448 181 D N 5.401 125.478 120.400 -0.538 0.000 2.392 181 D HA 0.122 4.765 4.640 0.005 0.000 0.228 181 D C 0.442 176.287 176.300 -0.758 0.000 1.074 181 D CA -0.363 53.374 54.000 -0.439 0.000 0.838 181 D CB 1.569 42.261 40.800 -0.180 0.000 1.067 181 D HN 0.712 nan 8.370 nan 0.000 0.511 182 L N 3.995 124.919 121.223 -0.498 0.000 2.131 182 L HA -0.096 4.247 4.340 0.005 0.000 0.210 182 L C 1.853 178.592 176.870 -0.218 0.000 1.092 182 L CA 1.865 56.504 54.840 -0.335 0.000 0.759 182 L CB -0.382 41.656 42.059 -0.035 0.000 0.903 182 L HN 0.638 nan 8.230 nan 0.000 0.435 183 Q N -1.506 118.201 119.800 -0.154 0.000 2.269 183 Q HA -0.093 4.250 4.340 0.005 0.000 0.201 183 Q C 1.495 177.478 176.000 -0.028 0.000 0.946 183 Q CA 1.515 57.277 55.803 -0.069 0.000 0.877 183 Q CB 0.124 28.840 28.738 -0.037 0.000 0.963 183 Q HN 0.689 nan 8.270 nan 0.000 0.472 184 T N -5.541 108.992 114.554 -0.035 0.000 2.985 184 T HA 0.332 4.685 4.350 0.005 0.000 0.254 184 T C 1.225 176.031 174.700 0.177 0.000 1.021 184 T CA 0.469 62.616 62.100 0.079 0.000 0.957 184 T CB 0.858 69.761 68.868 0.059 0.000 1.047 184 T HN 0.377 nan 8.240 nan 0.000 0.511 185 G N 1.523 110.329 108.800 0.010 0.000 2.162 185 G HA2 -0.236 3.728 3.960 0.005 0.000 0.260 185 G HA3 -0.236 3.728 3.960 0.005 0.000 0.260 185 G C -0.024 175.071 174.900 0.325 0.000 0.976 185 G CA -0.010 45.195 45.100 0.174 0.000 0.655 185 G HN 0.623 nan 8.290 nan 0.000 0.533 186 Q N 0.133 120.032 119.800 0.166 0.000 2.299 186 Q HA 0.607 4.950 4.340 0.005 0.000 0.246 186 Q C 0.860 176.985 176.000 0.208 0.000 0.935 186 Q CA 0.114 56.068 55.803 0.251 0.000 0.887 186 Q CB 1.588 30.415 28.738 0.147 0.000 1.223 186 Q HN 0.902 nan 8.270 nan 0.000 0.439 187 I N -1.585 119.149 120.570 0.273 0.000 2.689 187 I HA 0.744 4.918 4.170 0.005 0.000 0.299 187 I C -0.440 175.878 176.117 0.335 0.000 1.059 187 I CA -0.766 60.686 61.300 0.253 0.000 1.055 187 I CB 2.400 40.405 38.000 0.008 0.000 1.243 187 I HN 0.580 nan 8.210 nan 0.000 0.425 188 S N 2.143 118.086 115.700 0.405 0.000 2.625 188 S HA 0.511 4.985 4.470 0.005 0.000 0.271 188 S C -0.281 174.503 174.600 0.306 0.000 1.161 188 S CA -0.747 57.660 58.200 0.345 0.000 0.820 188 S CB 1.304 64.630 63.200 0.212 0.000 1.137 188 S HN 1.105 nan 8.310 nan 0.000 0.470 189 N N 0.610 119.412 118.700 0.170 0.000 2.708 189 N HA -0.202 4.541 4.740 0.005 0.000 0.255 189 N C -0.200 175.263 175.510 -0.077 0.000 1.046 189 N CA 0.769 53.850 53.050 0.052 0.000 0.715 189 N CB -1.071 37.456 38.487 0.066 0.000 0.895 189 N HN 0.779 nan 8.380 nan 0.000 0.545 190 R N 1.177 121.542 120.500 -0.224 0.000 2.585 190 R HA 0.124 4.468 4.340 0.005 0.000 0.275 190 R C 0.361 176.442 176.300 -0.365 0.000 1.018 190 R CA 0.244 55.950 56.100 -0.656 0.000 1.072 190 R CB 0.373 30.225 30.300 -0.747 0.000 0.953 190 R HN 0.493 nan 8.270 nan 0.000 0.419 191 R N 1.683 121.971 120.500 -0.354 0.000 2.663 191 R HA 0.177 4.520 4.340 0.005 0.000 0.267 191 R C -1.576 174.639 176.300 -0.141 0.000 1.038 191 R CA -0.730 55.261 56.100 -0.183 0.000 0.886 191 R CB 1.204 31.442 30.300 -0.104 0.000 1.249 191 R HN 0.534 nan 8.270 nan 0.000 0.463 192 S N 0.214 115.863 115.700 -0.085 0.000 2.548 192 S HA 0.254 4.727 4.470 0.005 0.000 0.277 192 S C 0.994 175.592 174.600 -0.003 0.000 1.315 192 S CA -0.113 58.062 58.200 -0.043 0.000 1.050 192 S CB 0.668 63.844 63.200 -0.041 0.000 0.918 192 S HN 0.588 nan 8.310 nan 0.000 0.497 193 V N 2.972 122.911 119.914 0.041 0.000 3.635 193 V HA 0.498 4.621 4.120 0.005 0.000 0.266 193 V C -0.284 175.890 176.094 0.133 0.000 1.316 193 V CA -0.040 62.307 62.300 0.078 0.000 1.060 193 V CB -0.837 31.054 31.823 0.113 0.000 0.820 193 V HN 0.823 nan 8.190 nan 0.000 0.447 194 Y N 0.842 121.124 120.300 -0.031 0.000 2.436 194 Y HA 0.632 5.185 4.550 0.006 0.000 0.327 194 Y C -1.118 174.768 175.900 -0.023 0.000 1.138 194 Y CA -1.304 56.773 58.100 -0.039 0.000 1.042 194 Y CB 1.617 40.039 38.460 -0.063 0.000 1.302 194 Y HN -0.112 nan 8.280 nan 0.000 0.439 195 K N 6.365 126.373 120.400 -0.653 0.000 2.234 195 K HA 0.331 4.654 4.320 0.005 0.000 0.277 195 K C -0.913 175.294 176.600 -0.656 0.000 1.038 195 K CA -0.709 55.303 56.287 -0.459 0.000 0.888 195 K CB 1.501 33.833 32.500 -0.281 0.000 1.091 195 K HN 0.653 nan 8.250 nan 0.000 0.467 196 L N 2.231 123.289 121.223 -0.275 0.000 2.483 196 L HA -0.010 4.334 4.340 0.005 0.000 0.276 196 L C 1.152 177.955 176.870 -0.112 0.000 1.213 196 L CA 0.802 55.589 54.840 -0.088 0.000 0.843 196 L CB 0.118 42.262 42.059 0.142 0.000 1.107 196 L HN 0.486 nan 8.230 nan 0.000 0.487 197 E N 1.005 121.179 120.200 -0.043 0.000 2.345 197 E HA 0.028 4.381 4.350 0.005 0.000 0.259 197 E C 0.577 177.160 176.600 -0.027 0.000 1.117 197 E CA -0.567 55.807 56.400 -0.044 0.000 0.913 197 E CB 0.892 30.585 29.700 -0.012 0.000 1.057 197 E HN 0.320 nan 8.360 nan 0.000 0.432 198 K N 1.255 121.625 120.400 -0.051 0.000 2.103 198 K HA -0.198 4.125 4.320 0.005 0.000 0.207 198 K C 1.306 177.896 176.600 -0.017 0.000 1.048 198 K CA 1.673 57.928 56.287 -0.055 0.000 0.930 198 K CB 0.098 32.560 32.500 -0.064 0.000 0.716 198 K HN 0.330 nan 8.250 nan 0.000 0.444 199 E N 0.397 120.593 120.200 -0.006 0.000 2.427 199 E HA -0.080 4.274 4.350 0.005 0.000 0.196 199 E C 1.008 177.619 176.600 0.018 0.000 1.028 199 E CA 0.593 56.993 56.400 0.001 0.000 0.864 199 E CB 0.194 29.891 29.700 -0.005 0.000 0.813 199 E HN 0.538 nan 8.360 nan 0.000 0.514 200 E N 0.376 120.601 120.200 0.041 0.000 2.479 200 E HA -0.036 4.317 4.350 0.005 0.000 0.193 200 E C 0.351 177.008 176.600 0.094 0.000 1.049 200 E CA -0.163 56.278 56.400 0.068 0.000 0.870 200 E CB 0.300 30.064 29.700 0.106 0.000 0.944 200 E HN 0.065 nan 8.360 nan 0.000 0.492 201 Q N -0.682 119.177 119.800 0.099 0.000 1.802 201 Q HA -0.270 4.073 4.340 0.005 0.000 0.387 201 Q C 0.451 176.609 176.000 0.264 0.000 0.822 201 Q CA 1.500 57.395 55.803 0.154 0.000 0.840 201 Q CB -1.309 27.488 28.738 0.098 0.000 3.553 201 Q HN 0.279 nan 8.270 nan 0.000 0.735 202 I N 4.600 125.307 120.570 0.228 0.000 2.321 202 I HA 0.247 4.421 4.170 0.005 0.000 0.291 202 I C -2.035 174.132 176.117 0.083 0.000 0.998 202 I CA -1.950 59.435 61.300 0.142 0.000 1.227 202 I CB 1.488 39.564 38.000 0.127 0.000 1.368 202 I HN 0.235 nan 8.210 nan 0.000 0.466 203 P HA 0.139 nan 4.420 nan 0.000 0.276 203 P C -0.826 176.459 177.300 -0.025 0.000 1.230 203 P CA 0.087 63.197 63.100 0.017 0.000 0.776 203 P CB 2.239 33.941 31.700 0.005 0.000 0.888 204 D N 1.938 122.344 120.400 0.010 0.000 3.505 204 D HA 0.262 4.905 4.640 0.005 0.000 0.197 204 D C 0.608 176.909 176.300 0.002 0.000 1.138 204 D CA 0.003 54.003 54.000 -0.001 0.000 1.372 204 D CB 0.071 40.906 40.800 0.059 0.000 0.945 204 D HN 0.351 nan 8.370 nan 0.000 0.175 205 G N 0.248 109.069 108.800 0.035 0.000 2.599 205 G HA2 0.491 4.454 3.960 0.005 0.000 0.264 205 G HA3 0.491 4.454 3.960 0.005 0.000 0.264 205 G C -0.427 174.500 174.900 0.045 0.000 1.200 205 G CA -0.159 44.968 45.100 0.046 0.000 0.896 205 G HN 0.404 nan 8.290 nan 0.000 0.536 206 M N 0.028 119.663 119.600 0.058 0.000 2.414 206 M HA 0.473 4.956 4.480 0.005 0.000 0.287 206 M C -1.040 175.324 176.300 0.106 0.000 1.181 206 M CA -0.732 54.606 55.300 0.063 0.000 0.933 206 M CB 1.632 34.235 32.600 0.005 0.000 1.732 206 M HN 0.871 nan 8.290 nan 0.000 0.486 207 C N 2.161 121.559 119.300 0.164 0.000 2.994 207 C HA 0.826 5.289 4.460 0.005 0.000 0.304 207 C C -0.494 174.667 174.990 0.285 0.000 1.273 207 C CA -1.078 58.073 59.018 0.222 0.000 1.537 207 C CB 0.974 28.868 27.740 0.256 0.000 2.001 207 C HN 1.053 nan 8.230 nan 0.000 0.471 208 I N 2.205 122.936 120.570 0.268 0.000 2.577 208 I HA 0.509 4.682 4.170 0.005 0.000 0.300 208 I C -0.208 176.076 176.117 0.278 0.000 0.990 208 I CA 0.372 61.815 61.300 0.239 0.000 1.283 208 I CB 1.170 39.286 38.000 0.194 0.000 1.411 208 I HN 1.007 nan 8.210 nan 0.000 0.515 209 D N 4.725 125.266 120.400 0.236 0.000 2.494 209 D HA 0.367 5.010 4.640 0.005 0.000 0.259 209 D C 0.429 176.700 176.300 -0.049 0.000 1.109 209 D CA -0.461 53.540 54.000 0.002 0.000 1.040 209 D CB 1.254 42.134 40.800 0.133 0.000 1.175 209 D HN 0.493 nan 8.370 nan 0.000 0.584 210 A N -0.687 122.042 122.820 -0.152 0.000 2.248 210 A HA -0.069 4.254 4.320 0.005 0.000 0.210 210 A C 1.263 178.831 177.584 -0.028 0.000 1.174 210 A CA 0.757 52.742 52.037 -0.086 0.000 0.750 210 A CB -0.697 18.231 19.000 -0.119 0.000 0.780 210 A HN 0.618 nan 8.150 nan 0.000 0.478 211 E N -1.566 118.632 120.200 -0.004 0.000 2.476 211 E HA 0.306 4.660 4.350 0.005 0.000 0.196 211 E C 0.994 177.606 176.600 0.019 0.000 1.029 211 E CA 0.193 56.600 56.400 0.011 0.000 0.896 211 E CB 0.163 29.872 29.700 0.016 0.000 1.012 211 E HN 0.640 nan 8.360 nan 0.000 0.475 212 G N 1.989 110.809 108.800 0.034 0.000 2.143 212 G HA2 -0.239 3.724 3.960 0.005 0.000 0.249 212 G HA3 -0.239 3.724 3.960 0.005 0.000 0.249 212 G C 0.169 175.062 174.900 -0.011 0.000 0.981 212 G CA 0.111 45.239 45.100 0.046 0.000 0.665 212 G HN -0.003 nan 8.290 nan 0.000 0.528 213 K N -0.157 120.226 120.400 -0.028 0.000 2.095 213 K HA 0.734 5.057 4.320 0.005 0.000 0.252 213 K C 0.471 176.987 176.600 -0.139 0.000 0.977 213 K CA -0.680 55.523 56.287 -0.139 0.000 0.900 213 K CB 1.443 33.834 32.500 -0.183 0.000 1.060 213 K HN 0.236 nan 8.250 nan 0.000 0.449 214 L N 1.098 122.143 121.223 -0.297 0.000 2.317 214 L HA 0.428 4.771 4.340 0.005 0.000 0.281 214 L C -0.833 175.864 176.870 -0.287 0.000 1.024 214 L CA -0.841 53.864 54.840 -0.226 0.000 0.810 214 L CB 0.877 42.722 42.059 -0.358 0.000 1.240 214 L HN 0.403 nan 8.230 nan 0.000 0.427 215 W N 2.919 124.188 121.300 -0.051 0.000 2.475 215 W HA 0.622 5.286 4.660 0.007 0.000 0.317 215 W C -0.830 175.648 176.519 -0.069 0.000 1.046 215 W CA -0.536 56.777 57.345 -0.053 0.000 1.215 215 W CB 1.710 31.164 29.460 -0.010 0.000 1.335 215 W HN -0.000 nan 8.180 nan 0.000 0.471 216 V N 3.578 123.545 119.914 0.089 0.000 2.487 216 V HA 0.681 4.804 4.120 0.005 0.000 0.298 216 V C 0.110 176.240 176.094 0.061 0.000 1.028 216 V CA -1.292 61.033 62.300 0.042 0.000 0.860 216 V CB 1.211 33.020 31.823 -0.022 0.000 0.991 216 V HN 0.624 nan 8.190 nan 0.000 0.427 217 A N 3.699 126.556 122.820 0.062 0.000 2.409 217 A HA 0.460 4.783 4.320 0.005 0.000 0.262 217 A C -0.019 177.605 177.584 0.066 0.000 1.113 217 A CA -0.133 51.938 52.037 0.057 0.000 0.790 217 A CB 0.089 19.124 19.000 0.059 0.000 1.046 217 A HN 0.892 nan 8.150 nan 0.000 0.496 218 C N 3.100 122.435 119.300 0.059 0.000 2.225 218 C HA 0.328 4.791 4.460 0.005 0.000 0.323 218 C C -0.003 175.039 174.990 0.085 0.000 1.164 218 C CA -0.537 58.526 59.018 0.075 0.000 1.565 218 C CB -1.578 26.193 27.740 0.052 0.000 2.124 218 C HN 0.773 nan 8.230 nan 0.000 0.461 219 Y N 3.911 124.215 120.300 0.007 0.000 2.544 219 Y HA 0.105 4.658 4.550 0.005 0.000 0.330 219 Y C 1.193 177.102 175.900 0.014 0.000 1.136 219 Y CA 1.280 59.383 58.100 0.006 0.000 1.417 219 Y CB -0.028 38.433 38.460 0.002 0.000 1.229 219 Y HN 0.944 nan 8.280 nan 0.000 0.532 220 N N 1.593 119.971 118.700 -0.537 0.000 2.936 220 N HA -0.234 4.509 4.740 0.005 0.000 0.236 220 N C 0.968 176.391 175.510 -0.146 0.000 0.930 220 N CA 0.724 53.563 53.050 -0.352 0.000 0.966 220 N CB -1.198 37.161 38.487 -0.212 0.000 1.090 220 N HN 0.850 nan 8.380 nan 0.000 0.592 221 G N 0.002 108.747 108.800 -0.091 0.000 2.986 221 G HA2 0.397 4.360 3.960 0.005 0.000 0.213 221 G HA3 0.397 4.360 3.960 0.005 0.000 0.213 221 G C 1.024 175.883 174.900 -0.069 0.000 1.156 221 G CA 0.621 45.692 45.100 -0.049 0.000 0.763 221 G HN 0.701 nan 8.290 nan 0.000 0.547 222 G N 0.795 109.533 108.800 -0.104 0.000 2.323 222 G HA2 -0.225 3.739 3.960 0.005 0.000 0.292 222 G HA3 -0.225 3.739 3.960 0.005 0.000 0.292 222 G C 0.245 175.081 174.900 -0.106 0.000 1.040 222 G CA 0.814 45.840 45.100 -0.123 0.000 0.942 222 G HN 1.126 nan 8.290 nan 0.000 0.506 223 R N -2.888 117.567 120.500 -0.075 0.000 2.712 223 R HA 0.703 5.046 4.340 0.005 0.000 0.272 223 R C -1.386 174.906 176.300 -0.013 0.000 1.032 223 R CA -1.088 54.983 56.100 -0.049 0.000 0.874 223 R CB 1.091 31.375 30.300 -0.027 0.000 1.256 223 R HN 0.333 nan 8.270 nan 0.000 0.468 224 V N 2.172 122.098 119.914 0.021 0.000 2.715 224 V HA 0.590 4.713 4.120 0.005 0.000 0.310 224 V C 0.186 176.336 176.094 0.093 0.000 1.054 224 V CA -0.819 61.535 62.300 0.090 0.000 0.928 224 V CB 1.726 33.641 31.823 0.154 0.000 1.007 224 V HN 0.706 nan 8.190 nan 0.000 0.437 225 I N 1.026 121.613 120.570 0.029 0.000 2.569 225 I HA 0.707 4.880 4.170 0.005 0.000 0.296 225 I C -0.386 175.513 176.117 -0.364 0.000 1.028 225 I CA -0.900 60.320 61.300 -0.133 0.000 1.082 225 I CB 1.828 39.735 38.000 -0.155 0.000 1.264 225 I HN 0.556 nan 8.210 nan 0.000 0.429 226 R N 5.888 125.977 120.500 -0.686 0.000 2.265 226 R HA 0.709 5.052 4.340 0.005 0.000 0.319 226 R C -1.587 174.284 176.300 -0.714 0.000 1.006 226 R CA -0.564 54.864 56.100 -1.121 0.000 0.880 226 R CB 1.147 30.494 30.300 -1.589 0.000 1.077 226 R HN 0.769 nan 8.270 nan 0.000 0.454 227 L N 2.721 123.553 121.223 -0.651 0.000 2.362 227 L HA 0.357 4.701 4.340 0.005 0.000 0.271 227 L C -0.495 176.142 176.870 -0.388 0.000 1.002 227 L CA -1.011 53.501 54.840 -0.546 0.000 0.818 227 L CB 2.020 43.716 42.059 -0.604 0.000 1.298 227 L HN 0.548 nan 8.230 nan 0.000 0.420 228 D N 3.914 124.147 120.400 -0.279 0.000 2.359 228 D HA 0.212 4.855 4.640 0.005 0.000 0.230 228 D C -1.794 174.430 176.300 -0.127 0.000 1.118 228 D CA -1.807 52.086 54.000 -0.178 0.000 0.844 228 D CB 2.004 42.735 40.800 -0.114 0.000 1.059 228 D HN 0.225 nan 8.370 nan 0.000 0.493 229 P HA -0.068 nan 4.420 nan 0.000 0.229 229 P C 1.389 178.712 177.300 0.038 0.000 1.160 229 P CA 0.226 63.297 63.100 -0.048 0.000 0.777 229 P CB 0.678 32.321 31.700 -0.095 0.000 0.814 230 V N 0.568 120.496 119.914 0.023 0.000 2.535 230 V HA -0.095 4.029 4.120 0.005 0.000 0.246 230 V C 2.477 178.586 176.094 0.025 0.000 1.045 230 V CA 2.472 64.795 62.300 0.038 0.000 1.058 230 V CB -1.562 30.281 31.823 0.032 0.000 0.689 230 V HN 0.301 nan 8.190 nan 0.000 0.461 231 T N -3.632 110.928 114.554 0.010 0.000 3.001 231 T HA 0.354 4.707 4.350 0.005 0.000 0.251 231 T C 1.590 176.308 174.700 0.029 0.000 1.040 231 T CA 0.822 62.930 62.100 0.013 0.000 0.985 231 T CB 0.852 69.721 68.868 0.000 0.000 1.011 231 T HN 0.836 nan 8.240 nan 0.000 0.509 232 G N 1.396 110.221 108.800 0.042 0.000 2.162 232 G HA2 -0.280 3.683 3.960 0.005 0.000 0.260 232 G HA3 -0.280 3.683 3.960 0.005 0.000 0.260 232 G C 0.022 175.013 174.900 0.151 0.000 0.976 232 G CA 0.297 45.467 45.100 0.116 0.000 0.655 232 G HN 0.813 nan 8.290 nan 0.000 0.533 233 K N 0.818 121.243 120.400 0.042 0.000 2.249 233 K HA 0.497 4.820 4.320 0.005 0.000 0.280 233 K C 0.793 177.345 176.600 -0.080 0.000 1.033 233 K CA -0.798 55.500 56.287 0.018 0.000 0.946 233 K CB 0.400 32.886 32.500 -0.023 0.000 1.005 233 K HN 0.306 nan 8.250 nan 0.000 0.469 234 R N 5.283 125.747 120.500 -0.060 0.000 2.316 234 R HA 0.092 4.435 4.340 0.005 0.000 0.314 234 R C 0.220 176.413 176.300 -0.178 0.000 1.069 234 R CA 0.060 56.027 56.100 -0.221 0.000 0.959 234 R CB 0.178 30.403 30.300 -0.125 0.000 0.987 234 R HN 0.794 nan 8.270 nan 0.000 0.446 235 L N 2.631 123.706 121.223 -0.247 0.000 2.307 235 L HA 0.144 4.487 4.340 0.005 0.000 0.211 235 L C 0.820 177.582 176.870 -0.180 0.000 1.099 235 L CA 0.585 55.305 54.840 -0.200 0.000 0.816 235 L CB 0.008 41.923 42.059 -0.240 0.000 0.952 235 L HN 0.676 nan 8.230 nan 0.000 0.455 236 Q N -1.128 118.536 119.800 -0.227 0.000 2.594 236 Q HA 0.292 4.635 4.340 0.005 0.000 0.278 236 Q C -1.584 174.334 176.000 -0.138 0.000 0.961 236 Q CA -0.382 55.331 55.803 -0.151 0.000 0.844 236 Q CB 2.370 31.027 28.738 -0.134 0.000 1.475 236 Q HN -0.125 nan 8.270 nan 0.000 0.389 237 T N 1.585 116.109 114.554 -0.051 0.000 2.841 237 T HA 0.567 4.920 4.350 0.005 0.000 0.285 237 T C -1.244 173.473 174.700 0.029 0.000 0.991 237 T CA -0.435 61.654 62.100 -0.018 0.000 0.966 237 T CB 1.340 70.195 68.868 -0.022 0.000 0.962 237 T HN 0.309 nan 8.240 nan 0.000 0.438 238 V N 4.412 124.363 119.914 0.062 0.000 2.378 238 V HA 0.407 4.530 4.120 0.005 0.000 0.288 238 V C 0.048 176.134 176.094 -0.012 0.000 1.016 238 V CA -0.962 61.364 62.300 0.044 0.000 0.840 238 V CB 1.485 33.362 31.823 0.091 0.000 0.994 238 V HN 0.721 nan 8.190 nan 0.000 0.431 239 K N 4.023 124.399 120.400 -0.039 0.000 2.144 239 K HA 0.654 4.977 4.320 0.005 0.000 0.270 239 K C -1.070 175.454 176.600 -0.125 0.000 1.005 239 K CA -0.646 55.597 56.287 -0.073 0.000 0.932 239 K CB 1.434 33.896 32.500 -0.063 0.000 1.021 239 K HN 0.296 nan 8.250 nan 0.000 0.462 240 L N 2.890 124.004 121.223 -0.182 0.000 2.313 240 L HA 0.349 4.692 4.340 0.005 0.000 0.268 240 L C -1.711 174.973 176.870 -0.310 0.000 1.010 240 L CA -2.008 52.644 54.840 -0.313 0.000 0.814 240 L CB 0.966 42.763 42.059 -0.436 0.000 1.304 240 L HN 0.502 nan 8.230 nan 0.000 0.441 241 P HA 0.036 nan 4.420 nan 0.000 0.242 241 P C -0.538 176.640 177.300 -0.203 0.000 1.197 241 P CA 0.498 63.461 63.100 -0.229 0.000 0.765 241 P CB -0.044 31.568 31.700 -0.147 0.000 0.936 242 V N -4.360 115.386 119.914 -0.280 0.000 2.823 242 V HA 0.464 4.587 4.120 0.005 0.000 0.312 242 V C 0.597 176.587 176.094 -0.173 0.000 1.072 242 V CA -0.746 61.449 62.300 -0.176 0.000 0.937 242 V CB 2.303 34.046 31.823 -0.132 0.000 1.013 242 V HN -0.342 nan 8.190 nan 0.000 0.430 243 D N 1.580 121.894 120.400 -0.143 0.000 2.123 243 D HA -0.023 4.620 4.640 0.005 0.000 0.200 243 D C 0.947 177.105 176.300 -0.235 0.000 0.976 243 D CA 1.515 55.413 54.000 -0.169 0.000 0.831 243 D CB 0.235 40.937 40.800 -0.163 0.000 0.974 243 D HN 0.676 nan 8.370 nan 0.000 0.469 244 K N 1.852 122.109 120.400 -0.238 0.000 3.001 244 K HA 0.106 4.429 4.320 0.005 0.000 0.257 244 K C -0.252 176.292 176.600 -0.093 0.000 1.290 244 K CA -0.140 55.941 56.287 -0.342 0.000 1.252 244 K CB 0.144 32.475 32.500 -0.281 0.000 1.656 244 K HN 0.093 nan 8.250 nan 0.000 0.351 245 T N -1.190 113.314 114.554 -0.084 0.000 2.867 245 T HA -0.011 4.342 4.350 0.005 0.000 0.297 245 T C 1.405 176.172 174.700 0.112 0.000 0.989 245 T CA -0.272 61.825 62.100 -0.004 0.000 1.159 245 T CB 1.086 69.921 68.868 -0.055 0.000 0.928 245 T HN 0.392 nan 8.240 nan 0.000 0.538 246 T N -0.298 114.334 114.554 0.130 0.000 3.026 246 T HA 0.370 4.723 4.350 0.005 0.000 0.245 246 T C 0.780 175.540 174.700 0.099 0.000 1.004 246 T CA 0.130 62.327 62.100 0.161 0.000 1.069 246 T CB 0.322 69.283 68.868 0.155 0.000 1.005 246 T HN 0.661 nan 8.240 nan 0.000 0.472 247 S N -0.557 115.189 115.700 0.077 0.000 2.643 247 S HA 0.688 5.161 4.470 0.005 0.000 0.270 247 S C -1.725 172.901 174.600 0.044 0.000 1.166 247 S CA -0.356 57.885 58.200 0.068 0.000 0.815 247 S CB 1.363 64.614 63.200 0.085 0.000 1.139 247 S HN 1.067 nan 8.310 nan 0.000 0.472 248 C N 0.843 120.166 119.300 0.039 0.000 3.170 248 C HA 0.970 5.434 4.460 0.005 0.000 0.319 248 C C -0.387 174.598 174.990 -0.009 0.000 1.260 248 C CA -0.781 58.225 59.018 -0.020 0.000 1.374 248 C CB -0.011 27.676 27.740 -0.089 0.000 1.739 248 C HN 1.448 nan 8.230 nan 0.000 0.479 249 C N 0.057 119.325 119.300 -0.053 0.000 3.332 249 C HA 0.891 5.354 4.460 0.005 0.000 0.329 249 C C -1.109 173.800 174.990 -0.135 0.000 1.434 249 C CA -0.690 58.340 59.018 0.020 0.000 1.314 249 C CB 0.474 28.320 27.740 0.177 0.000 1.664 249 C HN 0.916 nan 8.230 nan 0.000 0.457 250 F N 0.863 120.876 119.950 0.105 0.000 2.399 250 F HA 0.804 5.334 4.527 0.005 0.000 0.328 250 F C 1.090 177.008 175.800 0.197 0.000 1.084 250 F CA 1.420 59.474 58.000 0.090 0.000 1.053 250 F CB 2.128 41.162 39.000 0.056 0.000 1.209 250 F HN 1.213 nan 8.300 nan 0.000 0.502 251 G N -0.415 108.446 108.800 0.102 0.000 2.650 251 G HA2 0.547 4.511 3.960 0.005 0.000 0.310 251 G HA3 0.547 4.511 3.960 0.005 0.000 0.310 251 G C -0.452 173.806 174.900 -1.070 0.000 1.270 251 G CA -0.106 44.537 45.100 -0.761 0.000 0.810 251 G HN 1.231 nan 8.290 nan 0.000 0.493 252 G N -0.721 106.861 108.800 -2.030 0.000 2.750 252 G HA2 -0.025 3.938 3.960 0.005 0.000 0.228 252 G HA3 -0.025 3.938 3.960 0.005 0.000 0.228 252 G C 0.151 174.706 174.900 -0.576 0.000 1.367 252 G CA 0.300 44.876 45.100 -0.874 0.000 0.871 252 G HN 1.009 nan 8.290 nan 0.000 0.560 253 K N 0.931 121.181 120.400 -0.249 0.000 2.453 253 K HA 0.170 4.493 4.320 0.005 0.000 0.280 253 K C 1.115 177.606 176.600 -0.181 0.000 1.045 253 K CA 0.896 57.091 56.287 -0.153 0.000 1.059 253 K CB -0.651 31.812 32.500 -0.062 0.000 0.901 253 K HN 0.717 nan 8.250 nan 0.000 0.475 254 N N 3.486 122.080 118.700 -0.177 0.000 2.708 254 N HA -0.258 4.486 4.740 0.005 0.000 0.249 254 N C -1.094 174.433 175.510 0.028 0.000 1.097 254 N CA 0.854 53.890 53.050 -0.024 0.000 0.710 254 N CB -1.284 37.218 38.487 0.025 0.000 1.032 254 N HN 0.727 nan 8.380 nan 0.000 0.551 255 Y N -3.113 117.130 120.300 -0.096 0.000 3.689 255 Y HA -0.281 4.273 4.550 0.007 0.000 0.221 255 Y C 1.405 177.270 175.900 -0.060 0.000 1.247 255 Y CA 0.819 58.864 58.100 -0.091 0.000 1.671 255 Y CB -2.503 35.921 38.460 -0.061 0.000 1.521 255 Y HN 0.490 nan 8.280 nan 0.000 0.632 256 S N -2.324 113.353 115.700 -0.038 0.000 2.575 256 S HA 0.255 4.728 4.470 0.005 0.000 0.215 256 S C 0.324 174.924 174.600 0.001 0.000 0.966 256 S CA 0.062 58.256 58.200 -0.011 0.000 0.911 256 S CB 0.475 63.647 63.200 -0.047 0.000 0.780 256 S HN 0.518 nan 8.310 nan 0.000 0.514 257 E N 0.836 121.011 120.200 -0.041 0.000 2.244 257 E HA 0.533 4.886 4.350 0.005 0.000 0.266 257 E C -1.134 175.320 176.600 -0.244 0.000 0.914 257 E CA -0.649 55.643 56.400 -0.180 0.000 0.794 257 E CB 1.805 31.316 29.700 -0.315 0.000 1.210 257 E HN 0.289 nan 8.360 nan 0.000 0.414 258 M N 2.390 121.699 119.600 -0.485 0.000 2.336 258 M HA 0.383 4.867 4.480 0.005 0.000 0.342 258 M C -1.773 174.159 176.300 -0.614 0.000 1.128 258 M CA -0.539 54.353 55.300 -0.680 0.000 1.016 258 M CB 0.800 32.865 32.600 -0.893 0.000 1.665 258 M HN 0.522 nan 8.290 nan 0.000 0.445 259 Y N 3.182 123.318 120.300 -0.273 0.000 2.341 259 Y HA 0.609 5.162 4.550 0.005 0.000 0.337 259 Y C -0.604 175.211 175.900 -0.141 0.000 1.014 259 Y CA -0.655 57.355 58.100 -0.150 0.000 1.111 259 Y CB 1.842 40.276 38.460 -0.045 0.000 1.194 259 Y HN 0.372 nan 8.280 nan 0.000 0.462 260 V N 2.949 122.877 119.914 0.022 0.000 2.531 260 V HA 0.435 4.559 4.120 0.005 0.000 0.301 260 V C -0.168 175.960 176.094 0.057 0.000 1.034 260 V CA -0.981 61.328 62.300 0.014 0.000 0.865 260 V CB 1.776 33.582 31.823 -0.028 0.000 0.995 260 V HN 0.888 nan 8.190 nan 0.000 0.424 261 T N 0.980 115.554 114.554 0.034 0.000 2.912 261 T HA 0.813 5.166 4.350 0.005 0.000 0.280 261 T C -0.137 174.604 174.700 0.067 0.000 0.989 261 T CA -0.528 61.581 62.100 0.015 0.000 0.995 261 T CB 1.647 70.522 68.868 0.011 0.000 1.077 261 T HN 0.886 nan 8.240 nan 0.000 0.531 262 C N -0.627 118.719 119.300 0.076 0.000 3.272 262 C HA 0.949 5.413 4.460 0.005 0.000 0.363 262 C C -0.564 174.489 174.990 0.105 0.000 1.514 262 C CA -1.220 57.858 59.018 0.099 0.000 1.185 262 C CB 0.946 28.740 27.740 0.090 0.000 1.716 262 C HN 1.325 nan 8.230 nan 0.000 0.440 263 A N -0.205 122.685 122.820 0.116 0.000 2.414 263 A HA 0.851 5.174 4.320 0.005 0.000 0.306 263 A C 0.206 177.845 177.584 0.091 0.000 1.054 263 A CA -0.467 51.646 52.037 0.126 0.000 0.724 263 A CB 1.195 20.325 19.000 0.216 0.000 1.267 263 A HN 0.924 nan 8.150 nan 0.000 0.418 264 R N 0.265 120.812 120.500 0.079 0.000 2.237 264 R HA 0.060 4.404 4.340 0.005 0.000 0.195 264 R C -0.606 175.731 176.300 0.061 0.000 0.956 264 R CA -0.008 56.127 56.100 0.058 0.000 1.029 264 R CB 0.207 30.536 30.300 0.048 0.000 0.972 264 R HN 0.814 nan 8.270 nan 0.000 0.493 265 D N -0.063 120.385 120.400 0.080 0.000 2.455 265 D HA 0.122 4.765 4.640 0.005 0.000 0.241 265 D C 0.826 177.180 176.300 0.089 0.000 1.138 265 D CA 1.496 55.543 54.000 0.077 0.000 0.877 265 D CB 1.139 41.986 40.800 0.079 0.000 1.187 265 D HN 0.420 nan 8.370 nan 0.000 0.451 266 G N 1.954 110.795 108.800 0.067 0.000 2.143 266 G HA2 -0.246 3.717 3.960 0.005 0.000 0.249 266 G HA3 -0.246 3.717 3.960 0.005 0.000 0.249 266 G C 0.323 175.249 174.900 0.044 0.000 0.981 266 G CA -0.111 45.029 45.100 0.066 0.000 0.665 266 G HN 0.357 nan 8.290 nan 0.000 0.528 267 M N 1.160 120.779 119.600 0.031 0.000 2.249 267 M HA 0.361 4.844 4.480 0.005 0.000 0.351 267 M C 0.084 176.391 176.300 0.012 0.000 1.180 267 M CA -0.686 54.622 55.300 0.013 0.000 1.127 267 M CB 0.628 33.235 32.600 0.011 0.000 1.546 267 M HN 0.042 nan 8.290 nan 0.000 0.461 268 D N 4.063 124.467 120.400 0.005 0.000 2.341 268 D HA 0.190 4.833 4.640 0.005 0.000 0.245 268 D C -1.472 174.831 176.300 0.005 0.000 1.106 268 D CA -1.464 52.539 54.000 0.006 0.000 0.905 268 D CB 0.578 41.379 40.800 0.002 0.000 1.202 268 D HN 0.274 nan 8.370 nan 0.000 0.426 269 P HA -0.196 nan 4.420 nan 0.000 0.216 269 P C 0.979 178.281 177.300 0.003 0.000 1.154 269 P CA 1.357 64.461 63.100 0.006 0.000 0.865 269 P CB 0.366 32.070 31.700 0.006 0.000 0.789 270 E N -0.606 119.595 120.200 0.001 0.000 2.045 270 E HA -0.217 4.136 4.350 0.005 0.000 0.212 270 E C 2.351 178.949 176.600 -0.004 0.000 1.039 270 E CA 1.643 58.042 56.400 -0.001 0.000 0.860 270 E CB -1.280 28.418 29.700 -0.003 0.000 0.776 270 E HN 0.266 nan 8.360 nan 0.000 0.467 271 G N 0.696 109.492 108.800 -0.006 0.000 2.462 271 G HA2 -0.225 3.738 3.960 0.005 0.000 0.220 271 G HA3 -0.225 3.738 3.960 0.005 0.000 0.220 271 G C 1.508 176.405 174.900 -0.006 0.000 1.121 271 G CA 0.617 45.710 45.100 -0.010 0.000 0.758 271 G HN 0.073 nan 8.290 nan 0.000 0.559 272 L N -0.675 120.548 121.223 0.000 0.000 2.179 272 L HA 0.132 4.476 4.340 0.005 0.000 0.208 272 L C 2.561 179.434 176.870 0.006 0.000 1.096 272 L CA 0.064 54.907 54.840 0.006 0.000 0.779 272 L CB -0.262 41.802 42.059 0.009 0.000 0.922 272 L HN 0.203 nan 8.230 nan 0.000 0.443 273 L N 0.040 121.265 121.223 0.003 0.000 2.056 273 L HA -0.140 4.203 4.340 0.005 0.000 0.207 273 L C 2.643 179.514 176.870 0.001 0.000 1.078 273 L CA 1.717 56.558 54.840 0.003 0.000 0.749 273 L CB -0.407 41.653 42.059 0.001 0.000 0.901 273 L HN 0.079 nan 8.230 nan 0.000 0.433 274 R N -0.346 120.152 120.500 -0.003 0.000 2.189 274 R HA -0.010 4.333 4.340 0.005 0.000 0.218 274 R C 0.067 176.365 176.300 -0.004 0.000 1.074 274 R CA 0.963 57.059 56.100 -0.006 0.000 0.991 274 R CB -0.074 30.219 30.300 -0.013 0.000 0.883 274 R HN 0.582 nan 8.270 nan 0.000 0.457 275 Q N -0.346 119.455 119.800 0.002 0.000 3.429 275 Q HA 0.253 4.596 4.340 0.005 0.000 0.237 275 Q C -2.499 173.518 176.000 0.028 0.000 0.932 275 Q CA -1.670 54.141 55.803 0.013 0.000 0.731 275 Q CB 1.558 30.295 28.738 -0.002 0.000 1.383 275 Q HN -0.076 nan 8.270 nan 0.000 0.446 276 P HA -0.163 nan 4.420 nan 0.000 0.222 276 P C 0.165 177.484 177.300 0.030 0.000 1.147 276 P CA 1.130 64.244 63.100 0.023 0.000 0.790 276 P CB 0.365 32.075 31.700 0.016 0.000 0.780 277 E N -0.397 119.840 120.200 0.063 0.000 2.419 277 E HA 0.299 4.652 4.350 0.005 0.000 0.190 277 E C 0.472 177.139 176.600 0.112 0.000 1.040 277 E CA -0.526 55.910 56.400 0.060 0.000 0.900 277 E CB 0.002 29.745 29.700 0.072 0.000 1.054 277 E HN 0.160 nan 8.360 nan 0.000 0.462 278 A N 0.662 123.539 122.820 0.094 0.000 2.567 278 A HA 0.320 4.643 4.320 0.005 0.000 0.240 278 A C 1.444 179.069 177.584 0.068 0.000 1.053 278 A CA 0.943 53.033 52.037 0.088 0.000 0.755 278 A CB -0.299 18.727 19.000 0.044 0.000 0.978 278 A HN 0.442 nan 8.150 nan 0.000 0.507 279 G N 1.435 110.284 108.800 0.082 0.000 2.175 279 G HA2 0.017 3.980 3.960 0.005 0.000 0.244 279 G HA3 0.017 3.980 3.960 0.005 0.000 0.244 279 G C 0.900 175.793 174.900 -0.011 0.000 0.982 279 G CA 0.498 45.627 45.100 0.048 0.000 0.641 279 G HN 1.919 nan 8.290 nan 0.000 0.527 280 G N -0.673 108.110 108.800 -0.029 0.000 2.588 280 G HA2 0.577 4.540 3.960 0.005 0.000 0.281 280 G HA3 0.577 4.540 3.960 0.005 0.000 0.281 280 G C 0.024 174.735 174.900 -0.315 0.000 1.236 280 G CA -0.601 44.343 45.100 -0.259 0.000 0.969 280 G HN 0.421 nan 8.290 nan 0.000 0.504 281 I N 0.434 120.679 120.570 -0.541 0.000 2.339 281 I HA 0.353 4.526 4.170 0.005 0.000 0.290 281 I C -0.895 174.882 176.117 -0.566 0.000 0.994 281 I CA -0.383 60.626 61.300 -0.485 0.000 1.191 281 I CB 0.944 38.557 38.000 -0.645 0.000 1.343 281 I HN 0.169 nan 8.210 nan 0.000 0.458 282 F N 4.931 124.762 119.950 -0.199 0.000 2.450 282 F HA 0.470 5.001 4.527 0.006 0.000 0.332 282 F C 0.507 176.153 175.800 -0.257 0.000 1.093 282 F CA -0.702 57.180 58.000 -0.197 0.000 1.003 282 F CB 1.810 40.710 39.000 -0.167 0.000 1.151 282 F HN 0.311 nan 8.300 nan 0.000 0.474 283 K N 3.819 124.123 120.400 -0.159 0.000 2.292 283 K HA 0.662 4.985 4.320 0.005 0.000 0.257 283 K C -1.438 174.996 176.600 -0.278 0.000 0.940 283 K CA -0.420 55.604 56.287 -0.438 0.000 0.811 283 K CB 1.056 33.268 32.500 -0.480 0.000 1.120 283 K HN 0.636 nan 8.250 nan 0.000 0.428 284 I N 4.091 124.455 120.570 -0.342 0.000 2.362 284 I HA 0.232 4.405 4.170 0.005 0.000 0.289 284 I C -0.011 175.960 176.117 -0.244 0.000 0.994 284 I CA -0.778 60.374 61.300 -0.246 0.000 1.158 284 I CB 1.855 39.703 38.000 -0.254 0.000 1.315 284 I HN 0.678 nan 8.210 nan 0.000 0.451 285 T N 0.793 115.251 114.554 -0.161 0.000 2.940 285 T HA 0.685 5.038 4.350 0.005 0.000 0.288 285 T C 0.790 175.444 174.700 -0.078 0.000 1.033 285 T CA -0.085 61.943 62.100 -0.120 0.000 1.033 285 T CB 1.863 70.675 68.868 -0.093 0.000 1.079 285 T HN 1.016 nan 8.240 nan 0.000 0.496 286 G N 0.564 109.332 108.800 -0.054 0.000 2.157 286 G HA2 -0.222 3.741 3.960 0.005 0.000 0.239 286 G HA3 -0.222 3.741 3.960 0.005 0.000 0.239 286 G C 0.695 175.592 174.900 -0.006 0.000 0.982 286 G CA 0.173 45.258 45.100 -0.025 0.000 0.650 286 G HN 0.773 nan 8.290 nan 0.000 0.527 287 L N 0.215 121.428 121.223 -0.016 0.000 2.191 287 L HA 0.214 4.558 4.340 0.005 0.000 0.212 287 L C 2.493 179.413 176.870 0.084 0.000 1.103 287 L CA 1.510 56.370 54.840 0.034 0.000 0.769 287 L CB -0.399 41.636 42.059 -0.040 0.000 0.908 287 L HN 1.236 nan 8.230 nan 0.000 0.438 288 G N -0.117 108.712 108.800 0.050 0.000 2.159 288 G HA2 -0.248 3.715 3.960 0.005 0.000 0.256 288 G HA3 -0.248 3.715 3.960 0.005 0.000 0.256 288 G C -0.085 174.848 174.900 0.055 0.000 0.977 288 G CA 0.230 45.359 45.100 0.048 0.000 0.652 288 G HN 0.231 nan 8.290 nan 0.000 0.531 289 V N -0.534 119.417 119.914 0.062 0.000 3.049 289 V HA 0.773 4.896 4.120 0.005 0.000 0.309 289 V C -0.359 175.669 176.094 -0.109 0.000 1.148 289 V CA -0.961 61.348 62.300 0.014 0.000 0.990 289 V CB 1.913 33.801 31.823 0.107 0.000 1.039 289 V HN 0.307 nan 8.190 nan 0.000 0.430 290 K N 2.597 122.863 120.400 -0.223 0.000 2.139 290 K HA 0.759 5.083 4.320 0.005 0.000 0.243 290 K C 0.249 176.337 176.600 -0.853 0.000 0.983 290 K CA -0.030 56.027 56.287 -0.384 0.000 0.890 290 K CB 1.756 34.159 32.500 -0.162 0.000 1.090 290 K HN 0.893 nan 8.250 nan 0.000 0.445 291 G N 0.414 108.592 108.800 -1.036 0.000 2.736 291 G HA2 0.620 4.583 3.960 0.005 0.000 0.229 291 G HA3 0.620 4.583 3.960 0.005 0.000 0.229 291 G C -0.511 174.180 174.900 -0.349 0.000 1.380 291 G CA -0.744 43.806 45.100 -0.918 0.000 1.040 291 G HN 0.665 nan 8.290 nan 0.000 0.568 292 I N -3.187 117.201 120.570 -0.303 0.000 3.002 292 I HA 0.829 5.002 4.170 0.005 0.000 0.310 292 I C 0.182 175.839 176.117 -0.767 0.000 1.087 292 I CA -1.446 59.591 61.300 -0.439 0.000 1.017 292 I CB 2.099 39.956 38.000 -0.239 0.000 1.226 292 I HN 0.648 nan 8.210 nan 0.000 0.443 293 A N 3.617 125.844 122.820 -0.989 0.000 2.425 293 A HA 0.591 4.914 4.320 0.005 0.000 0.242 293 A C -2.252 175.024 177.584 -0.513 0.000 1.077 293 A CA -1.071 50.431 52.037 -0.890 0.000 0.781 293 A CB -0.739 17.977 19.000 -0.473 0.000 1.020 293 A HN 0.685 nan 8.150 nan 0.000 0.494 294 P HA 0.193 nan 4.420 nan 0.000 0.272 294 P C -1.071 176.052 177.300 -0.296 0.000 1.223 294 P CA 0.189 63.164 63.100 -0.208 0.000 0.784 294 P CB 0.258 31.973 31.700 0.024 0.000 0.923 295 Y N -0.027 120.269 120.300 -0.006 0.000 2.300 295 Y HA 0.306 4.859 4.550 0.006 0.000 0.328 295 Y C 1.490 177.370 175.900 -0.033 0.000 1.270 295 Y CA -0.028 58.041 58.100 -0.052 0.000 1.352 295 Y CB 0.581 38.956 38.460 -0.141 0.000 1.286 295 Y HN 0.333 nan 8.280 nan 0.000 0.536 296 S N 0.977 116.756 115.700 0.132 0.000 2.532 296 S HA 0.406 4.880 4.470 0.005 0.000 0.301 296 S C -1.140 173.495 174.600 0.059 0.000 1.083 296 S CA -0.948 57.292 58.200 0.068 0.000 1.025 296 S CB 0.728 63.948 63.200 0.032 0.000 1.056 296 S HN 0.619 nan 8.310 nan 0.000 0.494 297 Y N 2.172 122.427 120.300 -0.075 0.000 2.511 297 Y HA 0.369 4.922 4.550 0.005 0.000 0.332 297 Y C 1.067 176.935 175.900 -0.054 0.000 1.177 297 Y CA 0.100 58.151 58.100 -0.082 0.000 1.422 297 Y CB 0.593 38.987 38.460 -0.109 0.000 1.271 297 Y HN 0.922 nan 8.280 nan 0.000 0.550 298 A N 4.681 127.065 122.820 -0.727 0.000 2.308 298 A HA 0.338 4.662 4.320 0.005 0.000 0.217 298 A C 0.894 178.069 177.584 -0.682 0.000 1.216 298 A CA 0.529 52.240 52.037 -0.543 0.000 0.864 298 A CB -0.618 18.172 19.000 -0.349 0.000 0.902 298 A HN 0.875 nan 8.150 nan 0.000 0.499 299 G N 0.000 107.979 108.800 -1.368 0.000 5.446 299 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 299 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 299 G CA 0.000 44.764 45.100 -0.560 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925