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 2bw5_1_A DATA FIRST_RESID 7 DATA SEQUENCE VDISTLPRVK VDLVKPPFVH AHDQVAKTGP RVVEFTMTIE EKKLVIDREG DATA SEQUENCE TEIHAMTFNG SVPGPLMVVH ENDYVELRLI NPDTNTLLHN IDFHAATGAL DATA SEQUENCE GGGALTQVNP GEETTLRFKA TKPGVFVYHC APEGMVPWHV TSGMNGAIMV DATA SEQUENCE LPRDGLKDEK GQPLTYDKIY YVGEQDFYVP KDEAGNYKKY ETPGEAYEDA DATA SEQUENCE VKAMRTLTPT HIVFNGAVGA LTGDHALTAA VGERVLVVHS QANRDTRPHL DATA SEQUENCE IGGHGDYVWA TGKFRNPPDL DQETWLIPGG TAGAAFYTFR QPGVYAYVNH DATA SEQUENCE NLIEAFELGA AGHFKVTGEW NDDLMTSVVK PASM 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.090 176.094 -0.006 0.000 1.182 7 V CA 0.000 62.310 62.300 0.017 0.000 1.235 7 V CB 0.000 31.838 31.823 0.025 0.000 1.184 8 D N 3.236 123.621 120.400 -0.026 0.000 2.412 8 D HA 0.219 4.881 4.640 0.037 0.000 0.257 8 D C 1.128 177.371 176.300 -0.096 0.000 1.217 8 D CA 0.251 54.219 54.000 -0.053 0.000 0.897 8 D CB 1.230 42.004 40.800 -0.044 0.000 1.132 8 D HN 0.538 nan 8.370 nan 0.000 0.493 9 I N 2.835 123.306 120.570 -0.165 0.000 2.454 9 I HA -0.303 3.890 4.170 0.037 0.000 0.254 9 I C 2.445 178.451 176.117 -0.186 0.000 1.156 9 I CA 0.856 61.989 61.300 -0.278 0.000 1.433 9 I CB -0.170 37.552 38.000 -0.464 0.000 1.082 9 I HN 0.400 nan 8.210 nan 0.000 0.432 10 S N -0.517 115.107 115.700 -0.127 0.000 2.507 10 S HA -0.123 4.370 4.470 0.037 0.000 0.235 10 S C 1.872 176.429 174.600 -0.071 0.000 0.988 10 S CA 1.112 59.257 58.200 -0.092 0.000 0.944 10 S CB -0.932 62.226 63.200 -0.070 0.000 0.762 10 S HN 0.597 nan 8.310 nan 0.000 0.526 11 T N -0.401 114.114 114.554 -0.066 0.000 3.100 11 T HA 0.350 4.722 4.350 0.037 0.000 0.253 11 T C 0.553 175.228 174.700 -0.042 0.000 1.118 11 T CA -0.319 61.753 62.100 -0.046 0.000 1.058 11 T CB -0.492 68.355 68.868 -0.035 0.000 0.953 11 T HN 0.333 nan 8.240 nan 0.000 0.515 12 L N 1.968 123.158 121.223 -0.055 0.000 2.418 12 L HA 0.436 4.799 4.340 0.037 0.000 0.265 12 L C -2.068 174.781 176.870 -0.035 0.000 1.143 12 L CA -2.578 52.240 54.840 -0.037 0.000 0.809 12 L CB 0.420 42.456 42.059 -0.039 0.000 1.124 12 L HN 0.015 nan 8.230 nan 0.000 0.456 13 P HA 0.147 nan 4.420 nan 0.000 0.267 13 P C -1.048 176.233 177.300 -0.032 0.000 1.200 13 P CA -0.053 63.032 63.100 -0.026 0.000 0.772 13 P CB 0.468 32.157 31.700 -0.018 0.000 0.855 14 R N 0.812 121.287 120.500 -0.041 0.000 2.514 14 R HA 0.693 5.056 4.340 0.037 0.000 0.301 14 R C -1.083 175.182 176.300 -0.058 0.000 0.962 14 R CA -1.029 55.039 56.100 -0.053 0.000 0.882 14 R CB 1.982 32.247 30.300 -0.059 0.000 1.143 14 R HN 0.271 nan 8.270 nan 0.000 0.452 15 V N 2.946 122.813 119.914 -0.078 0.000 2.638 15 V HA 0.407 4.549 4.120 0.037 0.000 0.306 15 V C -1.390 174.609 176.094 -0.158 0.000 1.052 15 V CA -0.846 61.398 62.300 -0.093 0.000 0.885 15 V CB 1.996 33.778 31.823 -0.068 0.000 0.999 15 V HN 0.583 nan 8.190 nan 0.000 0.424 16 K N 5.354 125.665 120.400 -0.149 0.000 2.211 16 K HA 0.620 4.962 4.320 0.037 0.000 0.275 16 K C -1.162 175.294 176.600 -0.241 0.000 1.024 16 K CA -0.228 55.940 56.287 -0.198 0.000 0.887 16 K CB 1.426 33.851 32.500 -0.124 0.000 1.084 16 K HN 0.512 nan 8.250 nan 0.000 0.463 17 V N 4.409 124.073 119.914 -0.416 0.000 2.567 17 V HA 0.271 4.414 4.120 0.037 0.000 0.289 17 V C -0.383 175.549 176.094 -0.269 0.000 1.049 17 V CA -0.549 61.494 62.300 -0.427 0.000 0.969 17 V CB 1.511 32.809 31.823 -0.876 0.000 0.995 17 V HN 0.794 nan 8.190 nan 0.000 0.471 18 D N 4.982 125.288 120.400 -0.155 0.000 2.392 18 D HA 0.401 5.063 4.640 0.037 0.000 0.228 18 D C -0.193 176.091 176.300 -0.028 0.000 1.074 18 D CA -0.223 53.739 54.000 -0.063 0.000 0.838 18 D CB 2.066 42.857 40.800 -0.015 0.000 1.067 18 D HN 0.292 nan 8.370 nan 0.000 0.511 19 L N 1.425 122.653 121.223 0.009 0.000 2.472 19 L HA 0.315 4.677 4.340 0.037 0.000 0.260 19 L C 0.619 177.580 176.870 0.152 0.000 1.209 19 L CA -0.442 54.455 54.840 0.094 0.000 0.817 19 L CB 0.830 42.971 42.059 0.137 0.000 1.106 19 L HN 0.184 nan 8.230 nan 0.000 0.479 20 V N -1.349 118.700 119.914 0.225 0.000 3.074 20 V HA 0.514 4.656 4.120 0.037 0.000 0.314 20 V C -0.573 175.670 176.094 0.248 0.000 1.117 20 V CA -1.302 61.130 62.300 0.220 0.000 1.014 20 V CB 1.790 33.760 31.823 0.246 0.000 1.057 20 V HN 0.594 nan 8.190 nan 0.000 0.438 21 K N 3.170 123.712 120.400 0.237 0.000 2.298 21 K HA 0.410 4.752 4.320 0.037 0.000 0.280 21 K C -2.453 174.327 176.600 0.299 0.000 1.032 21 K CA -1.456 54.972 56.287 0.235 0.000 0.958 21 K CB 0.704 33.319 32.500 0.192 0.000 0.978 21 K HN 0.645 nan 8.250 nan 0.000 0.472 22 P HA -0.026 nan 4.420 nan 0.000 0.267 22 P C -2.301 175.032 177.300 0.055 0.000 1.200 22 P CA -1.037 62.150 63.100 0.144 0.000 0.772 22 P CB 0.474 32.199 31.700 0.042 0.000 0.855 23 P HA 0.101 nan 4.420 nan 0.000 0.255 23 P C 0.071 177.302 177.300 -0.115 0.000 1.248 23 P CA 0.031 63.008 63.100 -0.205 0.000 0.807 23 P CB 0.100 31.549 31.700 -0.418 0.000 1.150 24 F N 0.256 120.347 119.950 0.236 0.000 2.440 24 F HA 0.221 4.772 4.527 0.040 0.000 0.323 24 F C 1.172 177.093 175.800 0.202 0.000 1.192 24 F CA -0.215 57.914 58.000 0.215 0.000 1.252 24 F CB 0.253 39.358 39.000 0.175 0.000 1.214 24 F HN -0.341 nan 8.300 nan 0.000 0.578 25 V N -0.169 119.949 119.914 0.340 0.000 2.709 25 V HA 0.217 4.359 4.120 0.037 0.000 0.308 25 V C -0.808 175.452 176.094 0.276 0.000 1.062 25 V CA -1.251 61.203 62.300 0.257 0.000 0.901 25 V CB 1.674 33.589 31.823 0.154 0.000 1.003 25 V HN 0.815 nan 8.190 nan 0.000 0.425 26 H N 2.568 121.788 119.070 0.249 0.000 3.034 26 H HA 0.540 5.119 4.556 0.038 0.000 0.324 26 H C 0.403 175.915 175.328 0.307 0.000 1.015 26 H CA 0.296 56.484 56.048 0.233 0.000 1.429 26 H CB 0.418 30.303 29.762 0.205 0.000 1.429 26 H HN 0.961 nan 8.280 nan 0.000 0.585 27 A N 4.728 127.682 122.820 0.223 0.000 2.587 27 A HA 0.191 4.534 4.320 0.037 0.000 0.235 27 A C 0.171 177.847 177.584 0.153 0.000 1.044 27 A CA 0.710 52.802 52.037 0.092 0.000 0.754 27 A CB -0.421 18.614 19.000 0.058 0.000 0.968 27 A HN 1.065 nan 8.150 nan 0.000 0.509 28 H N -0.239 118.850 119.070 0.031 0.000 2.918 28 H HA 0.537 5.116 4.556 0.038 0.000 0.303 28 H C -1.923 173.440 175.328 0.059 0.000 1.380 28 H CA -1.091 54.986 56.048 0.050 0.000 1.134 28 H CB 0.778 30.528 29.762 -0.021 0.000 1.842 28 H HN 0.505 nan 8.280 nan 0.000 0.533 29 D N 0.866 121.387 120.400 0.202 0.000 2.192 29 D HA 0.172 4.834 4.640 0.037 0.000 0.246 29 D C 0.858 177.325 176.300 0.278 0.000 1.042 29 D CA -0.514 53.557 54.000 0.118 0.000 0.847 29 D CB 2.941 43.802 40.800 0.101 0.000 1.186 29 D HN 0.516 nan 8.370 nan 0.000 0.461 30 Q N 0.231 120.084 119.800 0.089 0.000 1.990 30 Q HA -0.004 4.359 4.340 0.037 0.000 0.200 30 Q C 0.408 176.528 176.000 0.200 0.000 0.980 30 Q CA 0.826 56.686 55.803 0.095 0.000 0.832 30 Q CB 0.228 28.854 28.738 -0.187 0.000 0.897 30 Q HN 0.284 nan 8.270 nan 0.000 0.427 31 V N 1.646 121.589 119.914 0.049 0.000 2.461 31 V HA 0.260 4.403 4.120 0.037 0.000 0.275 31 V C -0.117 175.900 176.094 -0.129 0.000 1.047 31 V CA -0.628 61.661 62.300 -0.018 0.000 0.955 31 V CB 0.911 32.702 31.823 -0.053 0.000 0.988 31 V HN 0.264 nan 8.190 nan 0.000 0.471 32 A N 4.961 127.579 122.820 -0.337 0.000 2.522 32 A HA 0.204 4.546 4.320 0.037 0.000 0.256 32 A C 1.059 178.502 177.584 -0.235 0.000 1.086 32 A CA 0.020 51.736 52.037 -0.534 0.000 0.763 32 A CB -0.105 18.531 19.000 -0.605 0.000 1.024 32 A HN 0.937 nan 8.150 nan 0.000 0.502 33 K N 1.191 121.490 120.400 -0.168 0.000 2.404 33 K HA 0.059 4.401 4.320 0.037 0.000 0.194 33 K C 0.610 177.163 176.600 -0.077 0.000 1.023 33 K CA 0.972 57.202 56.287 -0.095 0.000 1.094 33 K CB 0.128 32.590 32.500 -0.062 0.000 0.841 33 K HN 0.886 nan 8.250 nan 0.000 0.523 34 T N -3.207 111.293 114.554 -0.090 0.000 2.864 34 T HA 0.552 4.924 4.350 0.037 0.000 0.289 34 T C 0.618 175.278 174.700 -0.066 0.000 1.082 34 T CA -0.860 61.203 62.100 -0.061 0.000 1.009 34 T CB 1.692 70.536 68.868 -0.041 0.000 1.234 34 T HN 0.037 nan 8.240 nan 0.000 0.526 35 G N 0.726 109.502 108.800 -0.039 0.000 2.570 35 G HA2 0.559 4.542 3.960 0.037 0.000 0.276 35 G HA3 0.559 4.542 3.960 0.037 0.000 0.276 35 G C -2.313 172.580 174.900 -0.011 0.000 1.346 35 G CA -1.358 43.726 45.100 -0.026 0.000 1.034 35 G HN 0.800 nan 8.290 nan 0.000 0.512 36 P HA 0.159 nan 4.420 nan 0.000 0.267 36 P C -0.552 176.785 177.300 0.062 0.000 1.200 36 P CA 0.368 63.494 63.100 0.043 0.000 0.772 36 P CB 0.832 32.576 31.700 0.072 0.000 0.855 37 R N 0.577 121.125 120.500 0.080 0.000 2.808 37 R HA 0.542 4.905 4.340 0.037 0.000 0.272 37 R C -0.970 175.397 176.300 0.111 0.000 0.995 37 R CA -1.267 54.873 56.100 0.067 0.000 0.917 37 R CB 1.845 32.162 30.300 0.028 0.000 1.217 37 R HN 0.164 nan 8.270 nan 0.000 0.471 38 V N 2.616 122.562 119.914 0.052 0.000 2.368 38 V HA 0.182 4.324 4.120 0.037 0.000 0.266 38 V C -0.166 175.910 176.094 -0.029 0.000 1.045 38 V CA -0.507 61.809 62.300 0.026 0.000 0.899 38 V CB 1.253 33.047 31.823 -0.049 0.000 1.006 38 V HN 0.404 nan 8.190 nan 0.000 0.470 39 V N 5.378 125.271 119.914 -0.036 0.000 2.333 39 V HA 0.323 4.465 4.120 0.037 0.000 0.274 39 V C 0.228 176.196 176.094 -0.211 0.000 1.028 39 V CA -0.623 61.594 62.300 -0.137 0.000 0.851 39 V CB 1.028 32.809 31.823 -0.071 0.000 1.000 39 V HN 0.892 nan 8.190 nan 0.000 0.456 40 E N 4.566 124.578 120.200 -0.314 0.000 2.174 40 E HA 0.595 4.967 4.350 0.037 0.000 0.282 40 E C -1.279 175.075 176.600 -0.410 0.000 0.992 40 E CA -0.173 56.092 56.400 -0.224 0.000 0.803 40 E CB 1.355 30.965 29.700 -0.150 0.000 1.090 40 E HN 0.541 nan 8.360 nan 0.000 0.396 41 F N 0.596 120.496 119.950 -0.083 0.000 2.577 41 F HA 0.443 4.994 4.527 0.039 0.000 0.318 41 F C 0.206 175.977 175.800 -0.048 0.000 1.065 41 F CA -0.723 57.229 58.000 -0.080 0.000 0.929 41 F CB 2.384 41.330 39.000 -0.090 0.000 1.237 41 F HN 0.159 nan 8.300 nan 0.000 0.468 42 T N 3.513 118.163 114.554 0.159 0.000 2.861 42 T HA 0.671 5.043 4.350 0.037 0.000 0.287 42 T C -0.634 174.130 174.700 0.107 0.000 1.003 42 T CA -0.656 61.506 62.100 0.103 0.000 0.977 42 T CB 1.257 70.161 68.868 0.060 0.000 0.996 42 T HN 0.397 nan 8.240 nan 0.000 0.448 43 M N 2.072 121.730 119.600 0.097 0.000 2.457 43 M HA 0.427 4.929 4.480 0.037 0.000 0.300 43 M C -0.761 175.613 176.300 0.122 0.000 1.141 43 M CA -0.750 54.618 55.300 0.113 0.000 0.901 43 M CB 2.705 35.371 32.600 0.110 0.000 1.687 43 M HN 0.436 nan 8.290 nan 0.000 0.449 44 T N 3.312 117.934 114.554 0.114 0.000 2.770 44 T HA 0.564 4.937 4.350 0.037 0.000 0.283 44 T C -0.025 174.713 174.700 0.063 0.000 0.988 44 T CA -0.503 61.645 62.100 0.080 0.000 0.957 44 T CB 0.675 69.577 68.868 0.057 0.000 0.930 44 T HN 0.432 nan 8.240 nan 0.000 0.443 45 I N 3.329 123.906 120.570 0.012 0.000 2.588 45 I HA 0.157 4.350 4.170 0.037 0.000 0.283 45 I C 0.590 176.636 176.117 -0.118 0.000 1.119 45 I CA 0.244 61.464 61.300 -0.133 0.000 1.419 45 I CB 0.486 38.328 38.000 -0.263 0.000 1.394 45 I HN 0.580 nan 8.210 nan 0.000 0.562 46 E N 5.739 125.849 120.200 -0.150 0.000 2.255 46 E HA 0.290 4.663 4.350 0.037 0.000 0.256 46 E C -1.274 175.250 176.600 -0.126 0.000 0.887 46 E CA -0.625 55.718 56.400 -0.096 0.000 0.782 46 E CB 1.485 31.159 29.700 -0.043 0.000 1.214 46 E HN 0.484 nan 8.360 nan 0.000 0.417 47 E N 3.844 123.989 120.200 -0.091 0.000 2.259 47 E HA 0.186 4.559 4.350 0.037 0.000 0.281 47 E C -0.418 176.166 176.600 -0.026 0.000 1.037 47 E CA -0.110 56.255 56.400 -0.059 0.000 0.854 47 E CB 0.718 30.416 29.700 -0.003 0.000 1.051 47 E HN 0.336 nan 8.360 nan 0.000 0.409 48 K N 1.726 122.102 120.400 -0.039 0.000 2.551 48 K HA 0.389 4.732 4.320 0.037 0.000 0.269 48 K C -1.047 175.483 176.600 -0.115 0.000 0.949 48 K CA -1.065 55.190 56.287 -0.053 0.000 0.849 48 K CB 1.514 33.982 32.500 -0.053 0.000 1.411 48 K HN 0.071 nan 8.250 nan 0.000 0.432 49 K N 1.999 122.295 120.400 -0.174 0.000 2.350 49 K HA 0.303 4.646 4.320 0.037 0.000 0.279 49 K C -0.599 175.884 176.600 -0.195 0.000 1.027 49 K CA -0.196 55.921 56.287 -0.282 0.000 0.969 49 K CB 0.503 32.827 32.500 -0.294 0.000 0.954 49 K HN 0.394 nan 8.250 nan 0.000 0.474 50 L N 2.628 123.717 121.223 -0.223 0.000 2.408 50 L HA 0.377 4.739 4.340 0.037 0.000 0.268 50 L C -0.739 175.997 176.870 -0.223 0.000 0.986 50 L CA -1.292 53.434 54.840 -0.189 0.000 0.820 50 L CB 2.197 44.151 42.059 -0.175 0.000 1.303 50 L HN 0.288 nan 8.230 nan 0.000 0.411 51 V N 4.075 123.885 119.914 -0.174 0.000 2.432 51 V HA 0.195 4.337 4.120 0.037 0.000 0.275 51 V C 0.907 176.891 176.094 -0.183 0.000 1.043 51 V CA -0.100 62.099 62.300 -0.169 0.000 0.925 51 V CB 1.416 33.173 31.823 -0.109 0.000 0.985 51 V HN 0.737 nan 8.190 nan 0.000 0.466 52 I N 0.513 120.933 120.570 -0.250 0.000 4.139 52 I HA 0.449 4.641 4.170 0.037 0.000 0.335 52 I C 0.142 176.179 176.117 -0.134 0.000 1.327 52 I CA -0.111 61.033 61.300 -0.259 0.000 1.112 52 I CB 0.613 38.291 38.000 -0.537 0.000 1.058 52 I HN 0.655 nan 8.210 nan 0.000 0.396 53 D N -0.506 119.848 120.400 -0.077 0.000 2.626 53 D HA 0.303 4.965 4.640 0.037 0.000 0.278 53 D C 0.573 176.882 176.300 0.015 0.000 1.211 53 D CA -0.825 53.189 54.000 0.024 0.000 0.903 53 D CB 0.859 41.751 40.800 0.154 0.000 1.408 53 D HN -0.291 nan 8.370 nan 0.000 0.454 54 R N -0.200 120.319 120.500 0.031 0.000 2.235 54 R HA 0.033 4.395 4.340 0.037 0.000 0.213 54 R C 0.865 177.181 176.300 0.026 0.000 1.059 54 R CA 0.790 56.903 56.100 0.021 0.000 0.997 54 R CB -0.467 29.847 30.300 0.022 0.000 0.884 54 R HN 0.562 nan 8.270 nan 0.000 0.462 55 E N -0.520 119.708 120.200 0.047 0.000 2.358 55 E HA 0.048 4.420 4.350 0.037 0.000 0.195 55 E C 1.043 177.665 176.600 0.038 0.000 1.010 55 E CA 0.856 57.287 56.400 0.053 0.000 0.856 55 E CB 0.038 29.793 29.700 0.092 0.000 0.795 55 E HN 0.491 nan 8.360 nan 0.000 0.504 56 G N 0.312 109.121 108.800 0.016 0.000 2.141 56 G HA2 -0.267 3.716 3.960 0.037 0.000 0.231 56 G HA3 -0.267 3.716 3.960 0.037 0.000 0.231 56 G C 0.302 175.186 174.900 -0.026 0.000 0.984 56 G CA 0.170 45.264 45.100 -0.009 0.000 0.660 56 G HN 0.237 nan 8.290 nan 0.000 0.525 57 T N 0.920 115.463 114.554 -0.019 0.000 2.871 57 T HA 0.376 4.749 4.350 0.037 0.000 0.296 57 T C 0.194 174.784 174.700 -0.184 0.000 0.998 57 T CA 0.939 62.993 62.100 -0.076 0.000 1.162 57 T CB 1.434 70.226 68.868 -0.127 0.000 0.947 57 T HN 0.483 nan 8.240 nan 0.000 0.536 58 E N 2.997 123.098 120.200 -0.166 0.000 2.187 58 E HA 0.567 4.940 4.350 0.037 0.000 0.268 58 E C -0.409 176.055 176.600 -0.226 0.000 0.896 58 E CA -0.839 55.439 56.400 -0.203 0.000 0.766 58 E CB 0.852 30.460 29.700 -0.152 0.000 1.142 58 E HN 0.693 nan 8.360 nan 0.000 0.408 59 I N -0.186 120.202 120.570 -0.303 0.000 3.067 59 I HA 0.468 4.660 4.170 0.037 0.000 0.312 59 I C -0.533 175.415 176.117 -0.281 0.000 1.073 59 I CA -1.015 60.133 61.300 -0.253 0.000 1.016 59 I CB 1.991 39.753 38.000 -0.396 0.000 1.227 59 I HN 0.468 nan 8.210 nan 0.000 0.456 60 H N 3.095 122.113 119.070 -0.086 0.000 2.787 60 H HA 0.530 5.108 4.556 0.037 0.000 0.275 60 H C -0.157 175.105 175.328 -0.111 0.000 1.183 60 H CA -0.358 55.649 56.048 -0.068 0.000 1.290 60 H CB 1.139 30.896 29.762 -0.008 0.000 1.438 60 H HN 0.805 nan 8.280 nan 0.000 0.487 61 A N 4.039 126.812 122.820 -0.078 0.000 2.322 61 A HA 0.527 4.869 4.320 0.037 0.000 0.269 61 A C 0.253 177.773 177.584 -0.106 0.000 1.094 61 A CA -0.475 51.520 52.037 -0.071 0.000 0.807 61 A CB 0.596 19.562 19.000 -0.057 0.000 1.047 61 A HN 0.698 nan 8.150 nan 0.000 0.487 62 M N 2.214 121.725 119.600 -0.147 0.000 2.134 62 M HA 0.367 4.870 4.480 0.037 0.000 0.310 62 M C -0.239 175.911 176.300 -0.249 0.000 0.966 62 M CA -0.261 54.895 55.300 -0.240 0.000 0.922 62 M CB 1.982 34.384 32.600 -0.330 0.000 1.537 62 M HN 0.849 nan 8.290 nan 0.000 0.424 63 T N -0.378 114.010 114.554 -0.276 0.000 2.907 63 T HA 0.711 5.083 4.350 0.037 0.000 0.292 63 T C -0.839 173.681 174.700 -0.301 0.000 1.043 63 T CA -0.642 61.338 62.100 -0.199 0.000 1.003 63 T CB 1.211 70.045 68.868 -0.057 0.000 1.084 63 T HN 0.289 nan 8.240 nan 0.000 0.483 64 F N 2.482 122.440 119.950 0.013 0.000 2.404 64 F HA 0.454 5.003 4.527 0.037 0.000 0.358 64 F C 1.246 177.080 175.800 0.057 0.000 1.120 64 F CA -0.473 57.551 58.000 0.039 0.000 1.144 64 F CB 0.515 39.593 39.000 0.130 0.000 1.133 64 F HN 0.766 nan 8.300 nan 0.000 0.495 65 N N 2.121 120.941 118.700 0.200 0.000 2.800 65 N HA -0.196 4.566 4.740 0.037 0.000 0.250 65 N C 0.962 176.533 175.510 0.103 0.000 1.078 65 N CA 1.352 54.489 53.050 0.146 0.000 0.804 65 N CB -1.137 37.452 38.487 0.170 0.000 1.135 65 N HN 1.082 nan 8.380 nan 0.000 0.565 66 G N -2.555 106.285 108.800 0.067 0.000 2.175 66 G HA2 -0.233 3.749 3.960 0.037 0.000 0.244 66 G HA3 -0.233 3.749 3.960 0.037 0.000 0.244 66 G C -0.018 174.907 174.900 0.042 0.000 0.982 66 G CA 0.933 46.056 45.100 0.038 0.000 0.641 66 G HN 1.479 nan 8.290 nan 0.000 0.527 67 S N -1.253 114.491 115.700 0.073 0.000 2.600 67 S HA 0.831 5.323 4.470 0.037 0.000 0.300 67 S C -0.674 173.969 174.600 0.071 0.000 1.087 67 S CA -0.521 57.720 58.200 0.068 0.000 0.965 67 S CB 3.126 66.381 63.200 0.091 0.000 1.089 67 S HN 1.034 nan 8.310 nan 0.000 0.496 68 V N 3.289 123.231 119.914 0.047 0.000 2.407 68 V HA 0.518 4.660 4.120 0.037 0.000 0.291 68 V C -2.113 173.971 176.094 -0.017 0.000 1.018 68 V CA -1.891 60.432 62.300 0.038 0.000 0.842 68 V CB 1.401 33.268 31.823 0.073 0.000 0.996 68 V HN 0.864 nan 8.190 nan 0.000 0.426 69 P HA 0.148 nan 4.420 nan 0.000 0.274 69 P C 0.414 177.786 177.300 0.121 0.000 1.260 69 P CA 0.126 63.225 63.100 -0.000 0.000 0.793 69 P CB 0.779 32.427 31.700 -0.086 0.000 1.048 70 G N 0.654 109.579 108.800 0.208 0.000 2.690 70 G HA2 0.237 4.219 3.960 0.037 0.000 0.239 70 G HA3 0.237 4.219 3.960 0.037 0.000 0.239 70 G C -2.253 172.855 174.900 0.346 0.000 1.233 70 G CA -0.808 44.491 45.100 0.332 0.000 0.847 70 G HN 0.435 nan 8.290 nan 0.000 0.588 71 P HA 0.091 nan 4.420 nan 0.000 0.272 71 P C -0.287 177.191 177.300 0.297 0.000 1.223 71 P CA -0.566 62.732 63.100 0.330 0.000 0.784 71 P CB 1.025 32.887 31.700 0.270 0.000 0.923 72 L N 3.045 124.401 121.223 0.221 0.000 2.361 72 L HA 0.217 4.579 4.340 0.037 0.000 0.278 72 L C 0.288 177.270 176.870 0.186 0.000 1.113 72 L CA 0.315 55.153 54.840 -0.004 0.000 0.849 72 L CB -0.313 41.647 42.059 -0.164 0.000 1.155 72 L HN 0.301 nan 8.230 nan 0.000 0.452 73 M N 4.933 124.604 119.600 0.119 0.000 2.318 73 M HA 0.500 5.002 4.480 0.037 0.000 0.347 73 M C -0.887 175.523 176.300 0.184 0.000 1.175 73 M CA -0.563 54.819 55.300 0.136 0.000 1.075 73 M CB 1.674 34.008 32.600 -0.443 0.000 1.614 73 M HN 0.280 nan 8.290 nan 0.000 0.456 74 V N 3.779 123.959 119.914 0.444 0.000 2.577 74 V HA 0.731 4.873 4.120 0.037 0.000 0.303 74 V C -0.349 175.858 176.094 0.188 0.000 1.042 74 V CA -0.744 61.577 62.300 0.035 0.000 0.872 74 V CB 1.713 33.239 31.823 -0.495 0.000 0.998 74 V HN 0.779 nan 8.190 nan 0.000 0.423 75 V N 1.719 121.650 119.914 0.029 0.000 3.105 75 V HA 0.752 4.894 4.120 0.037 0.000 0.311 75 V C -1.004 174.976 176.094 -0.190 0.000 1.287 75 V CA -0.852 61.467 62.300 0.032 0.000 1.066 75 V CB 2.287 34.159 31.823 0.081 0.000 1.105 75 V HN 0.836 nan 8.190 nan 0.000 0.462 76 H N -0.407 118.688 119.070 0.042 0.000 2.616 76 H HA 0.561 5.140 4.556 0.038 0.000 0.353 76 H C -0.248 175.082 175.328 0.003 0.000 1.170 76 H CA -0.222 55.844 56.048 0.029 0.000 1.212 76 H CB 1.355 31.129 29.762 0.021 0.000 1.653 76 H HN 0.931 nan 8.280 nan 0.000 0.537 77 E N 0.950 121.230 120.200 0.134 0.000 2.529 77 E HA -0.159 4.214 4.350 0.037 0.000 0.259 77 E C -0.329 176.278 176.600 0.011 0.000 0.966 77 E CA 0.549 56.985 56.400 0.060 0.000 0.937 77 E CB -0.030 29.716 29.700 0.076 0.000 0.923 77 E HN 0.811 nan 8.360 nan 0.000 0.468 78 N N 2.041 120.696 118.700 -0.075 0.000 2.909 78 N HA -0.180 4.582 4.740 0.037 0.000 0.242 78 N C -1.032 174.341 175.510 -0.227 0.000 0.975 78 N CA 0.789 53.737 53.050 -0.170 0.000 0.921 78 N CB -0.483 37.945 38.487 -0.099 0.000 1.112 78 N HN 0.550 nan 8.380 nan 0.000 0.581 79 D N -0.199 120.117 120.400 -0.140 0.000 2.361 79 D HA 0.084 4.747 4.640 0.037 0.000 0.239 79 D C 0.085 176.175 176.300 -0.350 0.000 1.200 79 D CA 0.608 54.533 54.000 -0.124 0.000 0.915 79 D CB 0.294 41.089 40.800 -0.008 0.000 1.170 79 D HN 0.098 nan 8.370 nan 0.000 0.444 80 Y N -0.509 119.710 120.300 -0.134 0.000 2.330 80 Y HA 0.335 4.908 4.550 0.039 0.000 0.336 80 Y C 0.286 176.002 175.900 -0.307 0.000 1.036 80 Y CA -0.867 57.096 58.100 -0.230 0.000 1.125 80 Y CB 1.250 39.615 38.460 -0.158 0.000 1.194 80 Y HN -0.079 nan 8.280 nan 0.000 0.469 81 V N 3.490 123.110 119.914 -0.489 0.000 2.383 81 V HA 0.226 4.369 4.120 0.037 0.000 0.275 81 V C -0.206 175.675 176.094 -0.356 0.000 1.036 81 V CA -0.789 61.204 62.300 -0.512 0.000 0.889 81 V CB 1.162 32.252 31.823 -1.222 0.000 0.985 81 V HN 0.748 nan 8.190 nan 0.000 0.459 82 E N 4.366 124.512 120.200 -0.090 0.000 2.145 82 E HA 0.502 4.874 4.350 0.037 0.000 0.262 82 E C -1.451 175.176 176.600 0.046 0.000 0.883 82 E CA -0.745 55.632 56.400 -0.039 0.000 0.748 82 E CB 1.558 31.239 29.700 -0.032 0.000 1.140 82 E HN 0.583 nan 8.360 nan 0.000 0.417 83 L N 4.767 126.015 121.223 0.040 0.000 2.305 83 L HA 0.438 4.801 4.340 0.037 0.000 0.284 83 L C -0.726 176.194 176.870 0.083 0.000 1.013 83 L CA -0.439 54.457 54.840 0.093 0.000 0.819 83 L CB 1.288 43.406 42.059 0.097 0.000 1.227 83 L HN 0.474 nan 8.230 nan 0.000 0.417 84 R N 4.888 125.437 120.500 0.081 0.000 2.202 84 R HA 0.484 4.846 4.340 0.037 0.000 0.334 84 R C -1.519 174.829 176.300 0.081 0.000 1.036 84 R CA -0.653 55.488 56.100 0.069 0.000 0.878 84 R CB 0.717 31.049 30.300 0.052 0.000 1.067 84 R HN 0.685 nan 8.270 nan 0.000 0.457 85 L N 6.898 128.174 121.223 0.088 0.000 2.305 85 L HA 0.491 4.854 4.340 0.037 0.000 0.284 85 L C -1.123 175.805 176.870 0.096 0.000 1.013 85 L CA -0.336 54.569 54.840 0.109 0.000 0.819 85 L CB 1.418 43.556 42.059 0.132 0.000 1.227 85 L HN 0.612 nan 8.230 nan 0.000 0.417 86 I N 4.663 125.288 120.570 0.093 0.000 2.404 86 I HA 0.381 4.573 4.170 0.037 0.000 0.293 86 I C -0.427 175.732 176.117 0.070 0.000 0.992 86 I CA -0.581 60.762 61.300 0.072 0.000 1.149 86 I CB 1.694 39.729 38.000 0.059 0.000 1.315 86 I HN 0.551 nan 8.210 nan 0.000 0.446 87 N N 8.535 127.277 118.700 0.071 0.000 2.707 87 N HA 0.375 5.137 4.740 0.037 0.000 0.235 87 N C -2.662 172.884 175.510 0.061 0.000 1.028 87 N CA -2.167 50.928 53.050 0.075 0.000 0.906 87 N CB 1.178 39.737 38.487 0.120 0.000 1.131 87 N HN 0.187 nan 8.380 nan 0.000 0.509 88 P HA 0.093 nan 4.420 nan 0.000 0.269 88 P C 0.124 177.449 177.300 0.041 0.000 1.215 88 P CA -0.074 63.049 63.100 0.038 0.000 0.780 88 P CB 0.869 32.587 31.700 0.029 0.000 0.898 89 D N -0.338 120.082 120.400 0.035 0.000 2.378 89 D HA -0.128 4.535 4.640 0.037 0.000 0.222 89 D C 1.123 177.442 176.300 0.032 0.000 0.980 89 D CA 1.189 55.209 54.000 0.033 0.000 0.907 89 D CB -1.210 39.607 40.800 0.027 0.000 0.899 89 D HN 0.381 nan 8.370 nan 0.000 0.527 90 T N -3.337 111.236 114.554 0.031 0.000 3.085 90 T HA -0.028 4.345 4.350 0.037 0.000 0.263 90 T C 0.907 175.628 174.700 0.036 0.000 1.127 90 T CA -0.213 61.905 62.100 0.030 0.000 1.103 90 T CB -0.284 68.599 68.868 0.024 0.000 0.921 90 T HN -0.041 nan 8.240 nan 0.000 0.510 91 N N 1.382 120.109 118.700 0.045 0.000 2.424 91 N HA 0.288 5.051 4.740 0.037 0.000 0.257 91 N C 0.908 176.456 175.510 0.063 0.000 1.250 91 N CA -0.057 53.032 53.050 0.064 0.000 0.946 91 N CB 1.171 39.717 38.487 0.097 0.000 1.175 91 N HN 0.101 nan 8.380 nan 0.000 0.477 92 T N -0.214 114.380 114.554 0.067 0.000 3.034 92 T HA 0.286 4.658 4.350 0.037 0.000 0.248 92 T C 0.773 175.487 174.700 0.024 0.000 1.040 92 T CA 0.269 62.394 62.100 0.043 0.000 1.107 92 T CB 0.275 69.165 68.868 0.038 0.000 0.932 92 T HN 0.197 nan 8.240 nan 0.000 0.474 93 L N 1.028 122.258 121.223 0.011 0.000 2.334 93 L HA 0.597 4.960 4.340 0.037 0.000 0.270 93 L C -0.428 176.295 176.870 -0.246 0.000 1.018 93 L CA -1.202 53.564 54.840 -0.123 0.000 0.811 93 L CB 1.561 43.487 42.059 -0.220 0.000 1.271 93 L HN 0.097 nan 8.230 nan 0.000 0.443 94 L N 1.637 122.713 121.223 -0.246 0.000 2.416 94 L HA 0.241 4.604 4.340 0.037 0.000 0.272 94 L C -0.578 176.003 176.870 -0.483 0.000 1.161 94 L CA 0.355 55.056 54.840 -0.232 0.000 0.845 94 L CB -0.016 41.967 42.059 -0.127 0.000 1.119 94 L HN 0.492 nan 8.230 nan 0.000 0.464 95 H N 3.177 122.252 119.070 0.009 0.000 2.977 95 H HA 0.580 5.158 4.556 0.037 0.000 0.350 95 H C -0.965 174.366 175.328 0.005 0.000 1.238 95 H CA -0.847 55.193 56.048 -0.013 0.000 1.124 95 H CB 1.963 31.724 29.762 -0.001 0.000 1.866 95 H HN 0.750 nan 8.280 nan 0.000 0.550 96 N N 0.322 119.127 118.700 0.174 0.000 3.449 96 N HA 0.385 5.148 4.740 0.037 0.000 0.312 96 N C -1.501 174.131 175.510 0.203 0.000 1.582 96 N CA -0.674 52.463 53.050 0.145 0.000 0.850 96 N CB 1.894 40.421 38.487 0.066 0.000 1.822 96 N HN 0.627 nan 8.380 nan 0.000 0.577 97 I N -0.576 120.057 120.570 0.106 0.000 2.692 97 I HA 0.340 4.532 4.170 0.037 0.000 0.293 97 I C -1.900 174.141 176.117 -0.127 0.000 1.200 97 I CA -0.478 60.813 61.300 -0.014 0.000 1.036 97 I CB 1.927 39.819 38.000 -0.180 0.000 1.258 97 I HN 0.601 nan 8.210 nan 0.000 0.421 98 D N 7.192 127.423 120.400 -0.281 0.000 2.425 98 D HA 0.330 4.993 4.640 0.037 0.000 0.240 98 D C -1.479 174.591 176.300 -0.384 0.000 1.080 98 D CA -0.079 53.753 54.000 -0.280 0.000 0.836 98 D CB 0.847 41.416 40.800 -0.384 0.000 1.125 98 D HN 0.190 nan 8.370 nan 0.000 0.525 99 F N 2.839 122.647 119.950 -0.237 0.000 2.404 99 F HA 0.248 4.796 4.527 0.035 0.000 0.358 99 F C 1.906 177.611 175.800 -0.159 0.000 1.120 99 F CA -0.456 57.392 58.000 -0.254 0.000 1.144 99 F CB 1.091 39.756 39.000 -0.559 0.000 1.133 99 F HN 0.508 nan 8.300 nan 0.000 0.495 100 H N 1.966 121.037 119.070 0.001 0.000 2.521 100 H HA -0.081 4.496 4.556 0.034 0.000 0.286 100 H C 1.893 177.123 175.328 -0.164 0.000 1.034 100 H CA 0.519 56.589 56.048 0.037 0.000 1.278 100 H CB 0.439 30.338 29.762 0.229 0.000 1.386 100 H HN 0.770 nan 8.280 nan 0.000 0.567 101 A N 1.091 123.681 122.820 -0.383 0.000 2.119 101 A HA 0.224 4.566 4.320 0.037 0.000 0.217 101 A C 1.421 178.618 177.584 -0.645 0.000 1.153 101 A CA 0.613 51.992 52.037 -1.097 0.000 0.692 101 A CB -0.052 18.475 19.000 -0.788 0.000 0.799 101 A HN 0.322 nan 8.150 nan 0.000 0.458 102 A N -0.982 121.443 122.820 -0.659 0.000 2.269 102 A HA 0.634 4.976 4.320 0.037 0.000 0.319 102 A C -0.074 177.321 177.584 -0.315 0.000 1.110 102 A CA -0.217 51.385 52.037 -0.726 0.000 0.847 102 A CB 0.553 18.766 19.000 -1.313 0.000 1.161 102 A HN 0.145 nan 8.150 nan 0.000 0.497 103 T N 0.555 114.995 114.554 -0.190 0.000 2.809 103 T HA 0.680 5.053 4.350 0.037 0.000 0.284 103 T C 0.047 174.710 174.700 -0.061 0.000 0.992 103 T CA 0.548 62.592 62.100 -0.093 0.000 0.957 103 T CB 0.936 69.775 68.868 -0.049 0.000 0.942 103 T HN 2.197 nan 8.240 nan 0.000 0.439 104 G N 1.890 110.659 108.800 -0.052 0.000 2.587 104 G HA2 0.413 4.395 3.960 0.037 0.000 0.686 104 G HA3 0.413 4.395 3.960 0.037 0.000 0.686 104 G C 0.165 175.048 174.900 -0.027 0.000 1.236 104 G CA -0.282 44.802 45.100 -0.026 0.000 0.820 104 G HN 1.792 nan 8.290 nan 0.000 0.645 105 A N -0.397 122.416 122.820 -0.011 0.000 2.640 105 A HA 0.105 4.447 4.320 0.037 0.000 0.300 105 A C 1.431 179.010 177.584 -0.008 0.000 1.499 105 A CA 1.626 53.661 52.037 -0.003 0.000 0.759 105 A CB -1.917 17.087 19.000 0.007 0.000 1.048 105 A HN 2.572 nan 8.150 nan 0.000 0.450 106 L N -3.805 117.410 121.223 -0.013 0.000 3.634 106 L HA -0.255 4.107 4.340 0.037 0.000 0.423 106 L C 1.571 178.425 176.870 -0.027 0.000 1.253 106 L CA 0.764 55.597 54.840 -0.011 0.000 0.885 106 L CB -2.071 39.991 42.059 0.004 0.000 1.789 106 L HN 2.358 nan 8.230 nan 0.000 0.904 107 G N -1.583 107.187 108.800 -0.051 0.000 2.155 107 G HA2 0.027 4.009 3.960 0.037 0.000 0.257 107 G HA3 0.027 4.009 3.960 0.037 0.000 0.257 107 G C 1.178 176.039 174.900 -0.065 0.000 0.983 107 G CA 0.766 45.814 45.100 -0.086 0.000 0.676 107 G HN 1.892 nan 8.290 nan 0.000 0.528 108 G N -1.950 106.835 108.800 -0.024 0.000 2.238 108 G HA2 0.109 4.091 3.960 0.037 0.000 0.217 108 G HA3 0.109 4.091 3.960 0.037 0.000 0.217 108 G C 1.919 176.839 174.900 0.033 0.000 0.996 108 G CA 1.053 46.172 45.100 0.033 0.000 0.632 108 G HN 1.835 nan 8.290 nan 0.000 0.503 109 G N 1.007 109.810 108.800 0.005 0.000 2.432 109 G HA2 0.225 4.207 3.960 0.037 0.000 0.219 109 G HA3 0.225 4.207 3.960 0.037 0.000 0.219 109 G C 1.891 176.802 174.900 0.019 0.000 1.135 109 G CA 2.391 47.497 45.100 0.009 0.000 0.767 109 G HN 1.591 nan 8.290 nan 0.000 0.550 110 A N -0.045 122.785 122.820 0.016 0.000 2.119 110 A HA 0.303 4.645 4.320 0.037 0.000 0.217 110 A C 2.115 179.713 177.584 0.023 0.000 1.153 110 A CA 0.702 52.748 52.037 0.016 0.000 0.692 110 A CB -0.143 18.864 19.000 0.013 0.000 0.799 110 A HN 0.377 nan 8.150 nan 0.000 0.458 111 L N -0.958 120.284 121.223 0.032 0.000 2.664 111 L HA 0.084 4.446 4.340 0.037 0.000 0.233 111 L C 1.468 178.367 176.870 0.049 0.000 1.113 111 L CA 0.988 55.852 54.840 0.039 0.000 0.896 111 L CB 0.305 42.391 42.059 0.044 0.000 1.163 111 L HN 0.453 nan 8.230 nan 0.000 0.497 112 T N -4.707 109.879 114.554 0.054 0.000 3.200 112 T HA 0.195 4.567 4.350 0.037 0.000 0.284 112 T C 0.450 175.191 174.700 0.068 0.000 1.009 112 T CA -0.417 61.725 62.100 0.071 0.000 0.907 112 T CB 0.045 68.969 68.868 0.093 0.000 1.120 112 T HN 0.072 nan 8.240 nan 0.000 0.534 113 Q N 2.220 122.049 119.800 0.047 0.000 2.262 113 Q HA 0.420 4.782 4.340 0.037 0.000 0.272 113 Q C -0.326 175.700 176.000 0.044 0.000 1.076 113 Q CA -0.379 55.446 55.803 0.037 0.000 0.905 113 Q CB 0.906 29.653 28.738 0.015 0.000 1.182 113 Q HN 0.542 nan 8.270 nan 0.000 0.390 114 V N 0.575 120.525 119.914 0.060 0.000 2.483 114 V HA 0.437 4.579 4.120 0.037 0.000 0.297 114 V C -0.220 175.909 176.094 0.059 0.000 1.027 114 V CA -1.208 61.131 62.300 0.065 0.000 0.855 114 V CB 1.505 33.381 31.823 0.089 0.000 0.995 114 V HN 0.618 nan 8.190 nan 0.000 0.424 115 N N 4.089 122.811 118.700 0.038 0.000 2.444 115 N HA 0.344 5.106 4.740 0.037 0.000 0.255 115 N C -2.656 172.884 175.510 0.049 0.000 1.255 115 N CA -1.044 52.023 53.050 0.028 0.000 0.933 115 N CB 0.915 39.412 38.487 0.016 0.000 1.143 115 N HN 0.445 nan 8.380 nan 0.000 0.453 116 P HA 0.001 nan 4.420 nan 0.000 0.262 116 P C 0.718 178.044 177.300 0.042 0.000 1.182 116 P CA 0.806 63.939 63.100 0.056 0.000 0.761 116 P CB 0.184 31.913 31.700 0.048 0.000 0.795 117 G N 1.448 110.274 108.800 0.043 0.000 2.175 117 G HA2 -0.199 3.784 3.960 0.037 0.000 0.244 117 G HA3 -0.199 3.784 3.960 0.037 0.000 0.244 117 G C -0.065 174.856 174.900 0.035 0.000 0.982 117 G CA -0.281 44.840 45.100 0.035 0.000 0.641 117 G HN 0.551 nan 8.290 nan 0.000 0.527 118 E N 0.266 120.492 120.200 0.043 0.000 2.281 118 E HA 0.616 4.988 4.350 0.037 0.000 0.262 118 E C 0.021 176.651 176.600 0.050 0.000 0.933 118 E CA -0.554 55.871 56.400 0.042 0.000 0.809 118 E CB 1.457 31.181 29.700 0.041 0.000 1.242 118 E HN 0.617 nan 8.360 nan 0.000 0.418 119 E N -0.032 120.197 120.200 0.047 0.000 2.433 119 E HA 0.673 5.045 4.350 0.037 0.000 0.273 119 E C -1.120 175.511 176.600 0.051 0.000 0.950 119 E CA -0.824 55.608 56.400 0.053 0.000 0.796 119 E CB 2.463 32.191 29.700 0.047 0.000 1.330 119 E HN 0.318 nan 8.360 nan 0.000 0.455 120 T N -0.329 114.260 114.554 0.058 0.000 2.853 120 T HA 0.447 4.820 4.350 0.037 0.000 0.311 120 T C -1.597 173.138 174.700 0.058 0.000 1.307 120 T CA -0.434 61.699 62.100 0.055 0.000 1.019 120 T CB 2.074 70.979 68.868 0.062 0.000 1.264 120 T HN 0.485 nan 8.240 nan 0.000 0.497 121 T N 3.317 117.902 114.554 0.050 0.000 2.840 121 T HA 0.636 5.008 4.350 0.037 0.000 0.287 121 T C -1.165 173.567 174.700 0.054 0.000 0.991 121 T CA -0.488 61.642 62.100 0.050 0.000 0.964 121 T CB 1.158 70.045 68.868 0.032 0.000 0.954 121 T HN 0.522 nan 8.240 nan 0.000 0.438 122 L N 3.252 124.518 121.223 0.072 0.000 2.334 122 L HA 0.769 5.132 4.340 0.037 0.000 0.276 122 L C -0.254 176.655 176.870 0.065 0.000 1.014 122 L CA -0.597 54.297 54.840 0.090 0.000 0.815 122 L CB 1.378 43.525 42.059 0.146 0.000 1.268 122 L HN 0.588 nan 8.230 nan 0.000 0.428 123 R N 4.105 124.646 120.500 0.068 0.000 2.621 123 R HA 0.703 5.066 4.340 0.037 0.000 0.292 123 R C -1.782 174.594 176.300 0.127 0.000 0.969 123 R CA -0.571 55.548 56.100 0.031 0.000 0.887 123 R CB 1.319 31.625 30.300 0.011 0.000 1.180 123 R HN 0.659 nan 8.270 nan 0.000 0.450 124 F N 0.421 120.347 119.950 -0.041 0.000 2.613 124 F HA 0.516 5.065 4.527 0.037 0.000 0.310 124 F C -1.343 174.419 175.800 -0.062 0.000 1.085 124 F CA -1.243 56.724 58.000 -0.054 0.000 0.945 124 F CB 1.371 40.282 39.000 -0.149 0.000 1.298 124 F HN 0.291 nan 8.300 nan 0.000 0.455 125 K N 2.058 122.489 120.400 0.052 0.000 2.258 125 K HA 0.685 5.027 4.320 0.037 0.000 0.284 125 K C -0.446 176.099 176.600 -0.091 0.000 1.051 125 K CA -0.585 55.529 56.287 -0.289 0.000 0.923 125 K CB 1.256 33.545 32.500 -0.352 0.000 1.046 125 K HN 0.927 nan 8.250 nan 0.000 0.474 126 A N 3.840 126.527 122.820 -0.222 0.000 3.004 126 A HA 0.074 4.417 4.320 0.037 0.000 0.286 126 A C 0.988 178.522 177.584 -0.082 0.000 1.632 126 A CA -0.354 51.636 52.037 -0.079 0.000 1.339 126 A CB -0.635 18.288 19.000 -0.127 0.000 1.136 126 A HN 0.908 nan 8.150 nan 0.000 0.577 127 T N -1.476 113.042 114.554 -0.061 0.000 3.088 127 T HA 0.122 4.495 4.350 0.037 0.000 0.259 127 T C 0.599 175.303 174.700 0.007 0.000 1.122 127 T CA 0.759 62.833 62.100 -0.043 0.000 1.095 127 T CB -0.175 68.673 68.868 -0.034 0.000 0.930 127 T HN 0.499 nan 8.240 nan 0.000 0.508 128 K N 2.415 122.835 120.400 0.033 0.000 2.397 128 K HA 0.461 4.804 4.320 0.037 0.000 0.253 128 K C -3.069 173.678 176.600 0.245 0.000 0.932 128 K CA -2.428 53.940 56.287 0.134 0.000 0.795 128 K CB 2.403 35.025 32.500 0.203 0.000 1.159 128 K HN 0.056 nan 8.250 nan 0.000 0.424 129 P HA 0.348 nan 4.420 nan 0.000 0.284 129 P C -0.297 177.050 177.300 0.077 0.000 1.253 129 P CA -0.077 63.160 63.100 0.228 0.000 0.800 129 P CB 1.597 33.423 31.700 0.210 0.000 0.961 130 G N 0.710 109.465 108.800 -0.074 0.000 2.356 130 G HA2 0.325 4.308 3.960 0.037 0.000 0.300 130 G HA3 0.325 4.308 3.960 0.037 0.000 0.300 130 G C -1.139 173.395 174.900 -0.610 0.000 1.331 130 G CA -0.398 44.127 45.100 -0.958 0.000 0.905 130 G HN 0.490 nan 8.290 nan 0.000 0.587 131 V N -1.993 117.427 119.914 -0.823 0.000 2.539 131 V HA 0.928 5.071 4.120 0.037 0.000 0.292 131 V C -0.531 175.284 176.094 -0.465 0.000 1.045 131 V CA -0.920 61.172 62.300 -0.346 0.000 0.945 131 V CB 0.902 32.599 31.823 -0.211 0.000 0.993 131 V HN 0.787 nan 8.190 nan 0.000 0.464 132 F N 1.488 121.399 119.950 -0.065 0.000 2.588 132 F HA 0.652 5.209 4.527 0.050 0.000 0.310 132 F C 0.065 175.836 175.800 -0.049 0.000 1.082 132 F CA -0.998 57.004 58.000 0.002 0.000 0.929 132 F CB 2.154 41.197 39.000 0.071 0.000 1.254 132 F HN 0.420 nan 8.300 nan 0.000 0.455 133 V N 2.663 122.623 119.914 0.077 0.000 2.811 133 V HA 0.097 4.240 4.120 0.037 0.000 0.302 133 V C -0.674 175.270 176.094 -0.251 0.000 1.063 133 V CA -0.187 61.996 62.300 -0.196 0.000 1.088 133 V CB 0.417 32.042 31.823 -0.331 0.000 0.982 133 V HN 0.642 nan 8.190 nan 0.000 0.485 134 Y N 2.746 122.878 120.300 -0.280 0.000 2.485 134 Y HA 0.880 5.453 4.550 0.039 0.000 0.345 134 Y C -0.511 175.218 175.900 -0.285 0.000 0.998 134 Y CA -1.498 56.306 58.100 -0.494 0.000 1.059 134 Y CB 1.444 39.355 38.460 -0.914 0.000 1.234 134 Y HN 0.866 nan 8.280 nan 0.000 0.461 135 H N -0.085 118.953 119.070 -0.054 0.000 3.037 135 H HA 0.470 5.047 4.556 0.036 0.000 0.336 135 H C -1.482 173.995 175.328 0.247 0.000 1.323 135 H CA -1.509 54.629 56.048 0.150 0.000 1.159 135 H CB 0.677 30.467 29.762 0.046 0.000 1.882 135 H HN 1.143 nan 8.280 nan 0.000 0.535 136 C N 1.967 121.587 119.300 0.533 0.000 2.676 136 C HA 0.731 5.213 4.460 0.037 0.000 0.416 136 C C 0.763 175.952 174.990 0.331 0.000 1.299 136 C CA 0.752 59.985 59.018 0.358 0.000 2.048 136 C CB -1.093 26.808 27.740 0.269 0.000 2.713 136 C HN 1.019 nan 8.230 nan 0.000 0.624 137 A N 6.287 129.198 122.820 0.153 0.000 3.399 137 A HA 0.507 4.850 4.320 0.037 0.000 0.262 137 A C -2.957 174.633 177.584 0.010 0.000 1.145 137 A CA -0.634 51.484 52.037 0.136 0.000 0.916 137 A CB 0.205 19.320 19.000 0.193 0.000 1.360 137 A HN 0.708 nan 8.150 nan 0.000 0.628 138 P HA 0.232 nan 4.420 nan 0.000 0.282 138 P C -0.032 177.233 177.300 -0.058 0.000 1.262 138 P CA -0.061 62.952 63.100 -0.146 0.000 0.773 138 P CB 0.709 32.203 31.700 -0.342 0.000 0.879 139 E N 2.757 122.942 120.200 -0.023 0.000 2.652 139 E HA 0.064 4.436 4.350 0.037 0.000 0.255 139 E C 1.138 177.742 176.600 0.008 0.000 0.952 139 E CA 1.133 57.535 56.400 0.004 0.000 0.947 139 E CB -0.517 29.184 29.700 0.001 0.000 0.912 139 E HN 0.798 nan 8.360 nan 0.000 0.489 140 G N 4.001 112.823 108.800 0.036 0.000 2.205 140 G HA2 -0.294 3.688 3.960 0.037 0.000 0.261 140 G HA3 -0.294 3.688 3.960 0.037 0.000 0.261 140 G C 0.514 175.477 174.900 0.106 0.000 0.980 140 G CA 0.649 45.780 45.100 0.052 0.000 0.632 140 G HN 0.667 nan 8.290 nan 0.000 0.533 141 M N -1.304 118.377 119.600 0.135 0.000 3.859 141 M HA 0.596 5.098 4.480 0.037 0.000 0.494 141 M C 0.885 177.395 176.300 0.351 0.000 1.804 141 M CA -0.489 55.003 55.300 0.319 0.000 0.670 141 M CB 0.430 33.243 32.600 0.356 0.000 1.466 141 M HN -0.091 nan 8.290 nan 0.000 0.548 142 V N 1.719 121.761 119.914 0.214 0.000 2.237 142 V HA -0.073 4.070 4.120 0.037 0.000 0.245 142 V C -0.343 175.888 176.094 0.228 0.000 1.046 142 V CA 2.169 64.582 62.300 0.188 0.000 1.007 142 V CB -1.611 30.298 31.823 0.142 0.000 0.638 142 V HN 0.443 nan 8.190 nan 0.000 0.445 143 P HA -0.174 nan 4.420 nan 0.000 0.221 143 P C 1.396 178.852 177.300 0.260 0.000 1.150 143 P CA 1.423 64.610 63.100 0.145 0.000 0.800 143 P CB -0.154 31.579 31.700 0.055 0.000 0.787 144 W N 1.469 122.860 121.300 0.151 0.000 2.335 144 W HA -0.171 4.510 4.660 0.036 0.000 0.311 144 W C 2.453 179.079 176.519 0.178 0.000 1.213 144 W CA 1.614 59.063 57.345 0.174 0.000 1.274 144 W CB -1.369 28.279 29.460 0.314 0.000 1.148 144 W HN 0.094 nan 8.180 nan 0.000 0.498 145 H N -1.268 117.861 119.070 0.099 0.000 2.321 145 H HA -0.144 4.434 4.556 0.037 0.000 0.300 145 H C 2.197 177.514 175.328 -0.018 0.000 1.087 145 H CA 2.075 58.075 56.048 -0.079 0.000 1.319 145 H CB -0.541 29.231 29.762 0.017 0.000 1.379 145 H HN 0.006 nan 8.280 nan 0.000 0.501 146 V N 0.903 120.920 119.914 0.172 0.000 2.295 146 V HA -0.216 3.927 4.120 0.037 0.000 0.246 146 V C 2.674 178.793 176.094 0.041 0.000 1.049 146 V CA 2.244 64.591 62.300 0.077 0.000 1.024 146 V CB -0.716 31.094 31.823 -0.022 0.000 0.648 146 V HN 0.615 nan 8.190 nan 0.000 0.447 147 T N -3.339 111.268 114.554 0.088 0.000 3.148 147 T HA 0.007 4.380 4.350 0.037 0.000 0.253 147 T C 1.444 176.255 174.700 0.185 0.000 1.134 147 T CA 0.986 63.165 62.100 0.132 0.000 1.051 147 T CB -0.038 68.998 68.868 0.279 0.000 0.959 147 T HN 0.329 nan 8.240 nan 0.000 0.525 148 S N 0.513 116.269 115.700 0.094 0.000 2.575 148 S HA 0.469 4.961 4.470 0.037 0.000 0.215 148 S C 1.649 176.333 174.600 0.140 0.000 0.966 148 S CA 0.168 58.426 58.200 0.097 0.000 0.911 148 S CB -0.054 63.006 63.200 -0.234 0.000 0.780 148 S HN 0.953 nan 8.310 nan 0.000 0.514 149 G N 1.397 110.233 108.800 0.060 0.000 2.163 149 G HA2 -0.222 3.761 3.960 0.037 0.000 0.213 149 G HA3 -0.222 3.761 3.960 0.037 0.000 0.213 149 G C 0.165 175.072 174.900 0.012 0.000 0.991 149 G CA -0.086 45.027 45.100 0.022 0.000 0.653 149 G HN 0.458 nan 8.290 nan 0.000 0.518 150 M N 1.748 121.351 119.600 0.005 0.000 3.561 150 M HA 0.430 4.932 4.480 0.037 0.000 0.230 150 M C 0.169 176.631 176.300 0.270 0.000 1.387 150 M CA -0.016 55.282 55.300 -0.003 0.000 1.570 150 M CB -0.574 31.944 32.600 -0.136 0.000 1.057 150 M HN 0.547 nan 8.290 nan 0.000 0.607 151 N N -0.137 118.728 118.700 0.274 0.000 2.598 151 N HA 0.852 5.614 4.740 0.037 0.000 0.263 151 N C -0.839 174.622 175.510 -0.082 0.000 1.254 151 N CA -0.922 52.215 53.050 0.145 0.000 0.863 151 N CB 1.407 39.922 38.487 0.046 0.000 1.586 151 N HN 0.179 nan 8.380 nan 0.000 0.491 152 G N -0.646 107.763 108.800 -0.651 0.000 2.871 152 G HA2 0.898 4.880 3.960 0.037 0.000 0.282 152 G HA3 0.898 4.880 3.960 0.037 0.000 0.282 152 G C -1.742 172.602 174.900 -0.927 0.000 1.212 152 G CA -0.329 44.311 45.100 -0.767 0.000 0.812 152 G HN 1.049 nan 8.290 nan 0.000 0.547 153 A N -1.085 121.240 122.820 -0.824 0.000 2.609 153 A HA 0.782 5.124 4.320 0.037 0.000 0.291 153 A C -1.773 175.760 177.584 -0.086 0.000 1.096 153 A CA -0.456 51.323 52.037 -0.430 0.000 0.684 153 A CB 1.564 20.279 19.000 -0.474 0.000 1.282 153 A HN 1.476 nan 8.150 nan 0.000 0.412 154 I N 0.810 121.436 120.570 0.093 0.000 2.545 154 I HA 0.673 4.865 4.170 0.037 0.000 0.292 154 I C -0.813 175.373 176.117 0.114 0.000 1.040 154 I CA -0.971 60.414 61.300 0.141 0.000 1.068 154 I CB 1.610 39.774 38.000 0.272 0.000 1.251 154 I HN 0.832 nan 8.210 nan 0.000 0.424 155 M N 8.099 127.721 119.600 0.036 0.000 2.149 155 M HA 0.474 4.977 4.480 0.037 0.000 0.342 155 M C -1.726 174.613 176.300 0.065 0.000 1.068 155 M CA -0.634 54.697 55.300 0.051 0.000 0.991 155 M CB 1.308 33.884 32.600 -0.040 0.000 1.596 155 M HN 0.405 nan 8.290 nan 0.000 0.439 156 V N 7.101 127.116 119.914 0.167 0.000 2.277 156 V HA 0.322 4.464 4.120 0.037 0.000 0.269 156 V C -0.026 176.162 176.094 0.157 0.000 1.036 156 V CA -0.602 61.775 62.300 0.127 0.000 0.821 156 V CB 0.611 32.548 31.823 0.191 0.000 1.052 156 V HN 0.828 nan 8.190 nan 0.000 0.462 157 L N 7.018 128.229 121.223 -0.021 0.000 2.417 157 L HA 0.356 4.719 4.340 0.037 0.000 0.268 157 L C -2.042 174.878 176.870 0.083 0.000 1.158 157 L CA -1.614 53.211 54.840 -0.027 0.000 0.819 157 L CB 1.022 42.935 42.059 -0.243 0.000 1.112 157 L HN 0.369 nan 8.230 nan 0.000 0.458 158 P HA 0.048 nan 4.420 nan 0.000 0.267 158 P C -0.004 177.394 177.300 0.164 0.000 1.200 158 P CA -0.039 63.118 63.100 0.094 0.000 0.772 158 P CB 0.480 32.194 31.700 0.023 0.000 0.855 159 R N 1.192 121.769 120.500 0.127 0.000 2.152 159 R HA -0.149 4.213 4.340 0.037 0.000 0.232 159 R C 0.883 177.191 176.300 0.014 0.000 1.117 159 R CA 1.410 57.553 56.100 0.072 0.000 0.981 159 R CB -0.320 29.981 30.300 0.001 0.000 0.870 159 R HN 0.522 nan 8.270 nan 0.000 0.451 160 D N -0.192 120.215 120.400 0.011 0.000 2.460 160 D HA 0.145 4.808 4.640 0.037 0.000 0.229 160 D C 0.205 176.490 176.300 -0.026 0.000 1.170 160 D CA 0.494 54.484 54.000 -0.017 0.000 0.827 160 D CB 0.160 40.946 40.800 -0.022 0.000 0.973 160 D HN 0.315 nan 8.370 nan 0.000 0.496 161 G N -0.003 108.793 108.800 -0.006 0.000 2.796 161 G HA2 -0.250 3.732 3.960 0.037 0.000 0.226 161 G HA3 -0.250 3.732 3.960 0.037 0.000 0.226 161 G C -0.257 174.557 174.900 -0.144 0.000 1.381 161 G CA -0.341 44.722 45.100 -0.062 0.000 0.867 161 G HN 0.290 nan 8.290 nan 0.000 0.552 162 L N 0.287 121.383 121.223 -0.212 0.000 2.436 162 L HA 0.531 4.894 4.340 0.037 0.000 0.265 162 L C 0.611 177.386 176.870 -0.158 0.000 1.168 162 L CA -0.336 54.329 54.840 -0.291 0.000 0.815 162 L CB 0.654 42.501 42.059 -0.354 0.000 1.109 162 L HN 0.456 nan 8.230 nan 0.000 0.462 163 K N 1.000 121.351 120.400 -0.082 0.000 2.426 163 K HA 0.347 4.689 4.320 0.037 0.000 0.251 163 K C -1.057 175.531 176.600 -0.019 0.000 0.941 163 K CA -0.840 55.413 56.287 -0.058 0.000 0.808 163 K CB 2.161 34.653 32.500 -0.014 0.000 1.265 163 K HN 0.598 nan 8.250 nan 0.000 0.432 164 D N 0.118 120.423 120.400 -0.159 0.000 2.447 164 D HA -0.039 4.624 4.640 0.037 0.000 0.265 164 D C 0.959 177.231 176.300 -0.048 0.000 1.250 164 D CA -0.184 53.689 54.000 -0.212 0.000 1.046 164 D CB 0.493 41.078 40.800 -0.359 0.000 1.095 164 D HN 0.490 nan 8.370 nan 0.000 0.555 165 E N 0.099 120.291 120.200 -0.015 0.000 2.401 165 E HA -0.228 4.144 4.350 0.037 0.000 0.199 165 E C 0.663 177.267 176.600 0.006 0.000 1.023 165 E CA 1.133 57.537 56.400 0.006 0.000 0.859 165 E CB -0.306 29.394 29.700 0.000 0.000 0.780 165 E HN 0.587 nan 8.360 nan 0.000 0.523 166 K N -0.429 119.969 120.400 -0.003 0.000 2.358 166 K HA 0.234 4.576 4.320 0.037 0.000 0.197 166 K C 0.864 177.458 176.600 -0.011 0.000 1.025 166 K CA 0.385 56.669 56.287 -0.005 0.000 1.104 166 K CB 0.687 33.184 32.500 -0.006 0.000 0.855 166 K HN 0.264 nan 8.250 nan 0.000 0.531 167 G N 1.323 110.114 108.800 -0.014 0.000 2.176 167 G HA2 -0.255 3.728 3.960 0.037 0.000 0.253 167 G HA3 -0.255 3.728 3.960 0.037 0.000 0.253 167 G C -0.113 174.765 174.900 -0.037 0.000 0.979 167 G CA -0.092 44.998 45.100 -0.016 0.000 0.641 167 G HN 0.226 nan 8.290 nan 0.000 0.530 168 Q N 1.038 120.804 119.800 -0.057 0.000 2.260 168 Q HA 0.530 4.892 4.340 0.037 0.000 0.242 168 Q C -1.887 174.048 176.000 -0.109 0.000 0.932 168 Q CA -1.728 54.032 55.803 -0.072 0.000 0.891 168 Q CB 1.109 29.805 28.738 -0.070 0.000 1.222 168 Q HN 0.297 nan 8.270 nan 0.000 0.453 169 P HA 0.055 nan 4.420 nan 0.000 0.271 169 P C -0.964 176.220 177.300 -0.193 0.000 1.218 169 P CA 0.167 63.193 63.100 -0.124 0.000 0.780 169 P CB 0.624 32.271 31.700 -0.088 0.000 0.901 170 L N 2.377 123.457 121.223 -0.239 0.000 2.343 170 L HA 0.397 4.760 4.340 0.037 0.000 0.278 170 L C 0.070 176.885 176.870 -0.093 0.000 0.996 170 L CA -0.188 54.432 54.840 -0.367 0.000 0.831 170 L CB 1.933 43.540 42.059 -0.753 0.000 1.232 170 L HN 0.275 nan 8.230 nan 0.000 0.413 171 T N 1.776 116.388 114.554 0.097 0.000 2.809 171 T HA 0.445 4.818 4.350 0.037 0.000 0.284 171 T C -0.659 174.210 174.700 0.281 0.000 0.992 171 T CA -0.469 61.677 62.100 0.076 0.000 0.957 171 T CB 0.698 69.549 68.868 -0.029 0.000 0.942 171 T HN 0.296 nan 8.240 nan 0.000 0.439 172 Y N 0.758 121.207 120.300 0.247 0.000 2.307 172 Y HA 0.523 5.096 4.550 0.038 0.000 0.324 172 Y C 0.704 176.599 175.900 -0.008 0.000 1.238 172 Y CA -1.076 57.049 58.100 0.041 0.000 1.280 172 Y CB 0.570 39.022 38.460 -0.012 0.000 1.248 172 Y HN 0.436 nan 8.280 nan 0.000 0.508 173 D N 1.093 121.552 120.400 0.098 0.000 2.240 173 D HA 0.050 4.713 4.640 0.037 0.000 0.206 173 D C -0.134 176.216 176.300 0.084 0.000 0.963 173 D CA 1.025 55.055 54.000 0.051 0.000 0.863 173 D CB 0.355 41.170 40.800 0.025 0.000 0.973 173 D HN 0.562 nan 8.370 nan 0.000 0.501 174 K N 0.187 120.653 120.400 0.110 0.000 2.469 174 K HA 0.587 4.929 4.320 0.037 0.000 0.254 174 K C -1.021 175.546 176.600 -0.055 0.000 0.939 174 K CA -0.647 55.638 56.287 -0.004 0.000 0.812 174 K CB 3.331 35.778 32.500 -0.089 0.000 1.301 174 K HN -0.113 nan 8.250 nan 0.000 0.433 175 I N 1.611 122.058 120.570 -0.205 0.000 2.647 175 I HA 0.464 4.656 4.170 0.037 0.000 0.295 175 I C -1.769 174.121 176.117 -0.378 0.000 1.078 175 I CA -0.788 60.343 61.300 -0.281 0.000 1.048 175 I CB 1.348 39.179 38.000 -0.281 0.000 1.239 175 I HN 0.556 nan 8.210 nan 0.000 0.421 176 Y N 5.811 126.087 120.300 -0.039 0.000 2.536 176 Y HA 0.429 5.000 4.550 0.035 0.000 0.347 176 Y C -1.142 174.751 175.900 -0.011 0.000 1.000 176 Y CA -0.623 57.426 58.100 -0.086 0.000 1.051 176 Y CB 1.710 40.054 38.460 -0.194 0.000 1.259 176 Y HN 0.398 nan 8.280 nan 0.000 0.468 177 Y N 2.276 122.587 120.300 0.017 0.000 2.345 177 Y HA 0.643 5.213 4.550 0.034 0.000 0.331 177 Y C -1.381 174.430 175.900 -0.149 0.000 0.959 177 Y CA -1.935 56.135 58.100 -0.050 0.000 1.204 177 Y CB 0.747 39.196 38.460 -0.018 0.000 1.135 177 Y HN 0.353 nan 8.280 nan 0.000 0.477 178 V N 6.503 126.168 119.914 -0.416 0.000 2.348 178 V HA 0.511 4.653 4.120 0.037 0.000 0.270 178 V C 0.635 176.194 176.094 -0.892 0.000 1.037 178 V CA -0.383 61.471 62.300 -0.743 0.000 0.872 178 V CB 0.897 32.215 31.823 -0.843 0.000 1.002 178 V HN 0.975 nan 8.190 nan 0.000 0.464 179 G N 3.600 111.842 108.800 -0.930 0.000 2.325 179 G HA2 0.519 4.501 3.960 0.037 0.000 0.298 179 G HA3 0.519 4.501 3.960 0.037 0.000 0.298 179 G C -0.494 174.233 174.900 -0.287 0.000 1.134 179 G CA -0.325 44.435 45.100 -0.567 0.000 0.876 179 G HN 0.721 nan 8.290 nan 0.000 0.452 180 E N 1.428 121.559 120.200 -0.114 0.000 2.151 180 E HA 0.392 4.764 4.350 0.037 0.000 0.275 180 E C -0.777 175.814 176.600 -0.015 0.000 0.936 180 E CA -0.699 55.761 56.400 0.101 0.000 0.777 180 E CB 1.218 31.118 29.700 0.332 0.000 1.108 180 E HN 0.336 nan 8.360 nan 0.000 0.401 181 Q N 3.902 123.636 119.800 -0.111 0.000 2.325 181 Q HA 0.185 4.547 4.340 0.037 0.000 0.270 181 Q C -1.637 174.119 176.000 -0.406 0.000 1.020 181 Q CA -0.823 54.776 55.803 -0.341 0.000 0.785 181 Q CB 1.216 29.582 28.738 -0.619 0.000 1.259 181 Q HN 0.549 nan 8.270 nan 0.000 0.452 182 D N 3.588 123.797 120.400 -0.318 0.000 2.295 182 D HA 0.218 4.880 4.640 0.037 0.000 0.248 182 D C -0.761 175.305 176.300 -0.390 0.000 1.154 182 D CA -0.087 53.737 54.000 -0.293 0.000 0.857 182 D CB 0.323 41.046 40.800 -0.129 0.000 1.117 182 D HN 0.224 nan 8.370 nan 0.000 0.468 183 F N 1.044 120.854 119.950 -0.234 0.000 2.470 183 F HA 0.353 4.905 4.527 0.041 0.000 0.329 183 F C -0.189 175.361 175.800 -0.416 0.000 1.072 183 F CA -1.010 56.892 58.000 -0.163 0.000 0.989 183 F CB 1.379 40.302 39.000 -0.130 0.000 1.193 183 F HN 0.201 nan 8.300 nan 0.000 0.481 184 Y N 1.222 121.691 120.300 0.281 0.000 2.584 184 Y HA 0.417 4.988 4.550 0.035 0.000 0.358 184 Y C -0.540 175.461 175.900 0.167 0.000 1.028 184 Y CA -0.900 57.314 58.100 0.190 0.000 1.148 184 Y CB 0.665 39.207 38.460 0.137 0.000 1.126 184 Y HN 0.138 nan 8.280 nan 0.000 0.658 185 V N 3.911 123.946 119.914 0.202 0.000 2.470 185 V HA 0.160 4.302 4.120 0.037 0.000 0.276 185 V C -2.019 174.238 176.094 0.271 0.000 1.040 185 V CA -1.832 60.537 62.300 0.116 0.000 1.008 185 V CB 0.585 32.267 31.823 -0.235 0.000 0.990 185 V HN 0.343 nan 8.190 nan 0.000 0.477 186 P HA 0.218 nan 4.420 nan 0.000 0.268 186 P C -0.597 176.894 177.300 0.320 0.000 1.205 186 P CA -0.017 63.254 63.100 0.284 0.000 0.771 186 P CB 0.521 32.405 31.700 0.306 0.000 0.858 187 K N 1.875 122.411 120.400 0.227 0.000 2.259 187 K HA 0.310 4.652 4.320 0.037 0.000 0.252 187 K C -0.153 176.497 176.600 0.083 0.000 0.936 187 K CA -0.829 55.543 56.287 0.140 0.000 0.810 187 K CB 1.151 33.700 32.500 0.080 0.000 1.143 187 K HN 0.457 nan 8.250 nan 0.000 0.427 188 D N 0.188 120.610 120.400 0.038 0.000 2.414 188 D HA -0.070 4.592 4.640 0.037 0.000 0.251 188 D C 0.793 177.094 176.300 0.002 0.000 1.252 188 D CA -0.276 53.735 54.000 0.018 0.000 0.999 188 D CB 0.554 41.353 40.800 -0.001 0.000 1.093 188 D HN 0.641 nan 8.370 nan 0.000 0.515 189 E N -0.914 119.285 120.200 -0.001 0.000 2.204 189 E HA -0.151 4.221 4.350 0.037 0.000 0.194 189 E C 1.724 178.312 176.600 -0.019 0.000 0.989 189 E CA 0.875 57.271 56.400 -0.006 0.000 0.824 189 E CB -0.281 29.416 29.700 -0.004 0.000 0.756 189 E HN 0.523 nan 8.360 nan 0.000 0.477 190 A N -0.060 122.743 122.820 -0.028 0.000 2.167 190 A HA 0.189 4.531 4.320 0.037 0.000 0.214 190 A C 1.805 179.352 177.584 -0.062 0.000 1.151 190 A CA 1.003 53.016 52.037 -0.041 0.000 0.735 190 A CB -0.394 18.581 19.000 -0.041 0.000 0.802 190 A HN 0.494 nan 8.150 nan 0.000 0.467 191 G N -1.085 107.672 108.800 -0.071 0.000 2.176 191 G HA2 -0.232 3.751 3.960 0.037 0.000 0.232 191 G HA3 -0.232 3.751 3.960 0.037 0.000 0.232 191 G C -0.076 174.690 174.900 -0.223 0.000 0.986 191 G CA 0.092 45.122 45.100 -0.117 0.000 0.643 191 G HN 0.611 nan 8.290 nan 0.000 0.522 192 N N -0.189 118.400 118.700 -0.185 0.000 2.524 192 N HA 0.555 5.317 4.740 0.037 0.000 0.283 192 N C -0.216 175.179 175.510 -0.191 0.000 1.142 192 N CA -0.635 52.267 53.050 -0.247 0.000 0.984 192 N CB 0.512 38.925 38.487 -0.122 0.000 1.155 192 N HN 0.157 nan 8.380 nan 0.000 0.467 193 Y N 1.118 121.434 120.300 0.026 0.000 2.497 193 Y HA 0.077 4.649 4.550 0.037 0.000 0.334 193 Y C 0.723 176.629 175.900 0.009 0.000 1.199 193 Y CA -0.028 58.098 58.100 0.045 0.000 1.425 193 Y CB 0.308 38.804 38.460 0.061 0.000 1.291 193 Y HN 0.205 nan 8.280 nan 0.000 0.562 194 K N 3.247 123.754 120.400 0.179 0.000 2.118 194 K HA 0.447 4.789 4.320 0.037 0.000 0.267 194 K C -0.444 176.105 176.600 -0.085 0.000 0.991 194 K CA -0.906 55.359 56.287 -0.037 0.000 0.916 194 K CB 1.251 33.687 32.500 -0.106 0.000 1.041 194 K HN 0.523 nan 8.250 nan 0.000 0.455 195 K N 1.193 121.443 120.400 -0.249 0.000 2.258 195 K HA 0.457 4.800 4.320 0.037 0.000 0.236 195 K C -1.127 175.148 176.600 -0.542 0.000 1.008 195 K CA -0.807 55.376 56.287 -0.172 0.000 0.869 195 K CB 1.087 33.580 32.500 -0.012 0.000 1.171 195 K HN 0.364 nan 8.250 nan 0.000 0.447 196 Y N -0.288 120.056 120.300 0.072 0.000 2.581 196 Y HA 0.175 4.747 4.550 0.037 0.000 0.345 196 Y C 0.782 176.687 175.900 0.008 0.000 1.036 196 Y CA -0.718 57.402 58.100 0.033 0.000 1.042 196 Y CB 2.025 40.501 38.460 0.027 0.000 1.289 196 Y HN 0.630 nan 8.280 nan 0.000 0.471 197 E N 0.081 120.363 120.200 0.137 0.000 2.216 197 E HA 0.056 4.428 4.350 0.037 0.000 0.192 197 E C 0.050 176.667 176.600 0.029 0.000 0.973 197 E CA 0.918 57.357 56.400 0.066 0.000 0.851 197 E CB 0.551 30.281 29.700 0.051 0.000 0.804 197 E HN 0.669 nan 8.360 nan 0.000 0.477 198 T N -3.011 111.566 114.554 0.039 0.000 2.883 198 T HA 0.268 4.641 4.350 0.037 0.000 0.296 198 T C -2.503 172.207 174.700 0.016 0.000 1.117 198 T CA -1.964 60.138 62.100 0.003 0.000 1.006 198 T CB 1.880 70.762 68.868 0.023 0.000 1.191 198 T HN -0.353 nan 8.240 nan 0.000 0.508 199 P HA 0.066 nan 4.420 nan 0.000 0.217 199 P C 1.786 179.148 177.300 0.103 0.000 1.150 199 P CA 1.347 64.554 63.100 0.177 0.000 0.832 199 P CB -0.392 31.474 31.700 0.276 0.000 0.787 200 G N 0.179 109.006 108.800 0.044 0.000 2.418 200 G HA2 -0.237 3.745 3.960 0.037 0.000 0.217 200 G HA3 -0.237 3.745 3.960 0.037 0.000 0.217 200 G C 1.456 176.346 174.900 -0.016 0.000 1.158 200 G CA 0.500 45.593 45.100 -0.012 0.000 0.771 200 G HN 0.282 nan 8.290 nan 0.000 0.545 201 E N 0.422 120.629 120.200 0.012 0.000 2.204 201 E HA 0.004 4.377 4.350 0.037 0.000 0.194 201 E C 2.785 179.363 176.600 -0.038 0.000 0.989 201 E CA 0.620 57.044 56.400 0.040 0.000 0.824 201 E CB -0.082 29.683 29.700 0.109 0.000 0.756 201 E HN 0.443 nan 8.360 nan 0.000 0.477 202 A N 0.418 123.129 122.820 -0.182 0.000 2.016 202 A HA -0.141 4.201 4.320 0.037 0.000 0.217 202 A C 1.877 179.128 177.584 -0.555 0.000 1.162 202 A CA 0.581 52.210 52.037 -0.680 0.000 0.662 202 A CB -0.456 18.301 19.000 -0.405 0.000 0.812 202 A HN 0.314 nan 8.150 nan 0.000 0.450 203 Y N 1.121 121.105 120.300 -0.526 0.000 2.128 203 Y HA -0.216 4.356 4.550 0.037 0.000 0.284 203 Y C 2.294 177.880 175.900 -0.523 0.000 1.154 203 Y CA 2.196 59.848 58.100 -0.747 0.000 1.149 203 Y CB -0.081 37.938 38.460 -0.736 0.000 0.976 203 Y HN 0.312 nan 8.280 nan 0.000 0.505 204 E N 0.192 120.151 120.200 -0.402 0.000 2.110 204 E HA -0.192 4.180 4.350 0.037 0.000 0.193 204 E C 1.837 178.230 176.600 -0.344 0.000 0.988 204 E CA 1.466 57.655 56.400 -0.352 0.000 0.804 204 E CB -0.447 29.161 29.700 -0.154 0.000 0.745 204 E HN 0.566 nan 8.360 nan 0.000 0.458 205 D N 0.482 120.691 120.400 -0.318 0.000 2.149 205 D HA -0.122 4.541 4.640 0.037 0.000 0.198 205 D C 1.786 177.942 176.300 -0.240 0.000 0.990 205 D CA 1.573 55.435 54.000 -0.230 0.000 0.839 205 D CB -0.208 40.414 40.800 -0.295 0.000 0.948 205 D HN 0.188 nan 8.370 nan 0.000 0.460 206 A N 0.168 122.754 122.820 -0.390 0.000 1.872 206 A HA -0.093 4.249 4.320 0.037 0.000 0.214 206 A C 2.473 179.862 177.584 -0.325 0.000 1.187 206 A CA 1.026 52.888 52.037 -0.291 0.000 0.614 206 A CB -0.705 18.068 19.000 -0.379 0.000 0.826 206 A HN 0.132 nan 8.150 nan 0.000 0.442 207 V N 0.554 120.137 119.914 -0.552 0.000 2.343 207 V HA -0.296 3.846 4.120 0.037 0.000 0.247 207 V C 2.564 178.512 176.094 -0.244 0.000 1.051 207 V CA 2.459 64.495 62.300 -0.441 0.000 1.036 207 V CB -0.691 30.795 31.823 -0.563 0.000 0.654 207 V HN 0.724 nan 8.190 nan 0.000 0.451 208 K N 0.369 120.649 120.400 -0.200 0.000 2.032 208 K HA -0.206 4.136 4.320 0.037 0.000 0.209 208 K C 2.184 178.754 176.600 -0.050 0.000 1.048 208 K CA 1.733 57.958 56.287 -0.103 0.000 0.927 208 K CB -0.379 32.079 32.500 -0.071 0.000 0.712 208 K HN 0.410 nan 8.250 nan 0.000 0.441 209 A N 1.222 124.029 122.820 -0.022 0.000 1.877 209 A HA -0.168 4.175 4.320 0.037 0.000 0.216 209 A C 2.180 179.801 177.584 0.060 0.000 1.186 209 A CA 1.827 53.911 52.037 0.078 0.000 0.620 209 A CB -0.508 18.583 19.000 0.152 0.000 0.822 209 A HN 0.384 nan 8.150 nan 0.000 0.443 210 M N -1.217 118.325 119.600 -0.097 0.000 2.117 210 M HA -0.159 4.343 4.480 0.037 0.000 0.262 210 M C 2.294 178.458 176.300 -0.226 0.000 1.065 210 M CA 1.530 56.613 55.300 -0.362 0.000 1.114 210 M CB -0.330 32.046 32.600 -0.372 0.000 1.361 210 M HN 0.332 nan 8.290 nan 0.000 0.408 211 R N -0.122 120.301 120.500 -0.127 0.000 2.237 211 R HA -0.093 4.269 4.340 0.037 0.000 0.219 211 R C 2.199 178.480 176.300 -0.031 0.000 1.080 211 R CA 1.702 57.754 56.100 -0.081 0.000 0.995 211 R CB -0.565 29.691 30.300 -0.072 0.000 0.875 211 R HN 0.533 nan 8.270 nan 0.000 0.462 212 T N -1.528 113.031 114.554 0.007 0.000 3.007 212 T HA -0.027 4.345 4.350 0.037 0.000 0.270 212 T C 1.265 176.008 174.700 0.072 0.000 1.107 212 T CA 0.725 62.854 62.100 0.049 0.000 1.118 212 T CB -0.162 68.759 68.868 0.089 0.000 0.889 212 T HN 0.333 nan 8.240 nan 0.000 0.506 213 L N -0.240 121.027 121.223 0.073 0.000 4.813 213 L HA -0.152 4.211 4.340 0.037 0.000 0.434 213 L C -0.244 176.782 176.870 0.259 0.000 1.106 213 L CA 0.845 55.758 54.840 0.120 0.000 0.991 213 L CB -2.703 39.393 42.059 0.061 0.000 2.005 213 L HN 0.369 nan 8.230 nan 0.000 0.817 214 T N 0.625 115.350 114.554 0.285 0.000 2.770 214 T HA 0.480 4.853 4.350 0.037 0.000 0.297 214 T C -2.206 172.573 174.700 0.131 0.000 0.997 214 T CA -1.102 61.108 62.100 0.184 0.000 0.949 214 T CB 1.612 70.544 68.868 0.106 0.000 0.941 214 T HN -0.130 nan 8.240 nan 0.000 0.457 215 P HA 0.141 nan 4.420 nan 0.000 0.271 215 P C 1.171 178.360 177.300 -0.186 0.000 1.218 215 P CA -0.303 62.509 63.100 -0.479 0.000 0.780 215 P CB 0.564 32.018 31.700 -0.411 0.000 0.901 216 T N -1.454 113.025 114.554 -0.125 0.000 3.035 216 T HA 0.031 4.404 4.350 0.037 0.000 0.259 216 T C 0.219 174.768 174.700 -0.251 0.000 1.078 216 T CA 0.873 62.950 62.100 -0.038 0.000 1.132 216 T CB -0.486 68.488 68.868 0.177 0.000 0.900 216 T HN 0.440 nan 8.240 nan 0.000 0.480 217 H N -0.603 118.426 119.070 -0.067 0.000 2.930 217 H HA 0.701 5.279 4.556 0.037 0.000 0.371 217 H C -1.264 174.022 175.328 -0.071 0.000 1.169 217 H CA -0.991 55.042 56.048 -0.026 0.000 1.157 217 H CB 1.729 31.525 29.762 0.058 0.000 1.789 217 H HN 0.142 nan 8.280 nan 0.000 0.547 218 I N 2.892 123.469 120.570 0.013 0.000 2.497 218 I HA 0.411 4.603 4.170 0.037 0.000 0.284 218 I C -0.811 175.225 176.117 -0.136 0.000 1.060 218 I CA -0.966 60.281 61.300 -0.089 0.000 1.071 218 I CB 1.530 39.453 38.000 -0.128 0.000 1.216 218 I HN 0.370 nan 8.210 nan 0.000 0.442 219 V N 1.865 121.716 119.914 -0.104 0.000 3.001 219 V HA 0.651 4.793 4.120 0.037 0.000 0.314 219 V C -1.099 174.985 176.094 -0.015 0.000 1.099 219 V CA -0.734 61.494 62.300 -0.120 0.000 0.989 219 V CB 2.388 34.229 31.823 0.030 0.000 1.040 219 V HN 0.336 nan 8.190 nan 0.000 0.434 220 F N 1.794 121.680 119.950 -0.108 0.000 2.421 220 F HA 0.594 5.142 4.527 0.035 0.000 0.337 220 F C 1.078 176.782 175.800 -0.159 0.000 1.105 220 F CA -0.871 57.032 58.000 -0.162 0.000 1.049 220 F CB 0.594 39.499 39.000 -0.159 0.000 1.139 220 F HN 0.883 nan 8.300 nan 0.000 0.479 221 N N 1.501 120.189 118.700 -0.019 0.000 2.725 221 N HA -0.201 4.562 4.740 0.037 0.000 0.249 221 N C 0.917 176.410 175.510 -0.028 0.000 1.103 221 N CA 1.430 54.433 53.050 -0.078 0.000 0.707 221 N CB -0.940 37.482 38.487 -0.109 0.000 1.043 221 N HN 1.140 nan 8.380 nan 0.000 0.553 222 G N -3.210 105.599 108.800 0.015 0.000 2.195 222 G HA2 0.162 4.144 3.960 0.037 0.000 0.246 222 G HA3 0.162 4.144 3.960 0.037 0.000 0.246 222 G C 0.149 175.099 174.900 0.083 0.000 0.984 222 G CA 0.723 45.868 45.100 0.075 0.000 0.633 222 G HN 1.531 nan 8.290 nan 0.000 0.525 223 A N -1.137 121.702 122.820 0.031 0.000 2.605 223 A HA 0.763 5.106 4.320 0.037 0.000 0.294 223 A C -0.116 177.456 177.584 -0.020 0.000 1.062 223 A CA 0.103 52.138 52.037 -0.003 0.000 0.682 223 A CB 1.051 20.026 19.000 -0.042 0.000 1.278 223 A HN 1.492 nan 8.150 nan 0.000 0.410 224 V N 1.546 121.450 119.914 -0.017 0.000 2.584 224 V HA 0.344 4.486 4.120 0.037 0.000 0.303 224 V C 1.720 177.785 176.094 -0.049 0.000 1.035 224 V CA 2.182 64.460 62.300 -0.037 0.000 1.172 224 V CB 0.185 32.007 31.823 -0.002 0.000 0.896 224 V HN 2.502 nan 8.190 nan 0.000 0.486 225 G N 3.798 112.551 108.800 -0.079 0.000 2.184 225 G HA2 -0.249 3.733 3.960 0.037 0.000 0.264 225 G HA3 -0.249 3.733 3.960 0.037 0.000 0.264 225 G C 0.985 175.843 174.900 -0.069 0.000 0.975 225 G CA 0.528 45.580 45.100 -0.080 0.000 0.642 225 G HN 1.421 nan 8.290 nan 0.000 0.536 226 A N -0.355 122.428 122.820 -0.061 0.000 1.978 226 A HA 0.303 4.645 4.320 0.037 0.000 0.220 226 A C 1.798 179.350 177.584 -0.054 0.000 1.170 226 A CA 1.573 53.572 52.037 -0.064 0.000 0.636 226 A CB -0.160 18.802 19.000 -0.064 0.000 0.810 226 A HN 0.931 nan 8.150 nan 0.000 0.448 227 L N 1.241 122.425 121.223 -0.065 0.000 3.064 227 L HA 0.226 4.588 4.340 0.037 0.000 0.233 227 L C 0.344 177.135 176.870 -0.132 0.000 1.333 227 L CA -0.041 54.740 54.840 -0.098 0.000 1.140 227 L CB -0.446 41.535 42.059 -0.130 0.000 1.519 227 L HN 0.478 nan 8.230 nan 0.000 0.493 228 T N -4.369 110.133 114.554 -0.087 0.000 2.841 228 T HA 0.782 5.154 4.350 0.037 0.000 0.296 228 T C 0.545 175.275 174.700 0.049 0.000 1.166 228 T CA 0.044 62.090 62.100 -0.089 0.000 1.007 228 T CB 2.483 71.200 68.868 -0.251 0.000 1.253 228 T HN 0.340 nan 8.240 nan 0.000 0.511 229 G N 1.536 110.399 108.800 0.105 0.000 2.591 229 G HA2 -0.301 3.681 3.960 0.037 0.000 0.298 229 G HA3 -0.301 3.681 3.960 0.037 0.000 0.298 229 G C 0.434 175.363 174.900 0.048 0.000 1.195 229 G CA 0.733 45.886 45.100 0.090 0.000 0.989 229 G HN 0.849 nan 8.290 nan 0.000 0.551 230 D N 0.720 121.127 120.400 0.010 0.000 2.350 230 D HA 0.012 4.675 4.640 0.037 0.000 0.216 230 D C 1.563 177.673 176.300 -0.317 0.000 0.968 230 D CA 1.181 55.105 54.000 -0.125 0.000 0.894 230 D CB -0.199 40.502 40.800 -0.164 0.000 0.909 230 D HN 0.598 nan 8.370 nan 0.000 0.520 231 H N -0.505 118.583 119.070 0.030 0.000 2.528 231 H HA 0.433 5.011 4.556 0.037 0.000 0.282 231 H C 0.427 175.721 175.328 -0.057 0.000 1.097 231 H CA -0.322 55.736 56.048 0.017 0.000 1.121 231 H CB 0.294 30.064 29.762 0.014 0.000 1.590 231 H HN -0.028 nan 8.280 nan 0.000 0.553 232 A N 1.682 124.508 122.820 0.011 0.000 2.531 232 A HA 0.163 4.506 4.320 0.037 0.000 0.236 232 A C 0.735 178.207 177.584 -0.187 0.000 1.062 232 A CA -0.258 51.745 52.037 -0.056 0.000 0.760 232 A CB 0.116 19.149 19.000 0.054 0.000 0.995 232 A HN 0.365 nan 8.150 nan 0.000 0.501 233 L N 1.490 122.425 121.223 -0.479 0.000 2.483 233 L HA 0.361 4.723 4.340 0.037 0.000 0.275 233 L C 1.062 177.751 176.870 -0.302 0.000 1.220 233 L CA 0.176 54.530 54.840 -0.810 0.000 0.833 233 L CB 0.228 41.191 42.059 -1.826 0.000 1.102 233 L HN 0.920 nan 8.230 nan 0.000 0.490 234 T N -0.803 113.760 114.554 0.014 0.000 2.906 234 T HA 0.885 5.258 4.350 0.037 0.000 0.295 234 T C -0.641 174.222 174.700 0.271 0.000 1.075 234 T CA -0.558 61.649 62.100 0.178 0.000 1.005 234 T CB 2.379 71.339 68.868 0.154 0.000 1.136 234 T HN 0.895 nan 8.240 nan 0.000 0.498 235 A N 0.529 123.388 122.820 0.066 0.000 2.564 235 A HA 0.963 5.305 4.320 0.037 0.000 0.291 235 A C -1.107 176.409 177.584 -0.114 0.000 1.102 235 A CA -0.699 51.297 52.037 -0.069 0.000 0.660 235 A CB 0.868 19.645 19.000 -0.372 0.000 1.283 235 A HN 1.773 nan 8.150 nan 0.000 0.430 236 A N -0.192 122.585 122.820 -0.071 0.000 2.356 236 A HA 0.704 5.046 4.320 0.037 0.000 0.323 236 A C -0.255 177.330 177.584 0.002 0.000 1.119 236 A CA -0.516 51.508 52.037 -0.022 0.000 0.790 236 A CB 0.917 19.928 19.000 0.018 0.000 1.273 236 A HN 1.646 nan 8.150 nan 0.000 0.452 237 V N 1.481 121.420 119.914 0.040 0.000 2.644 237 V HA 0.344 4.486 4.120 0.037 0.000 0.305 237 V C 1.653 177.778 176.094 0.052 0.000 1.053 237 V CA 2.123 64.469 62.300 0.076 0.000 1.186 237 V CB 0.175 32.042 31.823 0.075 0.000 0.895 237 V HN 2.099 nan 8.190 nan 0.000 0.490 238 G N 3.355 112.183 108.800 0.046 0.000 2.199 238 G HA2 -0.260 3.723 3.960 0.037 0.000 0.254 238 G HA3 -0.260 3.723 3.960 0.037 0.000 0.254 238 G C 0.205 175.116 174.900 0.019 0.000 0.982 238 G CA 0.334 45.444 45.100 0.017 0.000 0.632 238 G HN 0.783 nan 8.290 nan 0.000 0.529 239 E N 0.679 120.908 120.200 0.048 0.000 2.354 239 E HA 0.493 4.866 4.350 0.037 0.000 0.269 239 E C 0.516 177.124 176.600 0.013 0.000 1.036 239 E CA -0.623 55.804 56.400 0.046 0.000 0.876 239 E CB 0.331 30.073 29.700 0.069 0.000 1.009 239 E HN 0.404 nan 8.360 nan 0.000 0.416 240 R N 2.588 123.055 120.500 -0.055 0.000 2.229 240 R HA 0.343 4.706 4.340 0.037 0.000 0.328 240 R C -1.070 175.074 176.300 -0.260 0.000 1.009 240 R CA -0.561 55.382 56.100 -0.262 0.000 0.864 240 R CB 1.328 31.499 30.300 -0.216 0.000 1.085 240 R HN 0.220 nan 8.270 nan 0.000 0.453 241 V N 4.833 124.555 119.914 -0.320 0.000 2.540 241 V HA 0.322 4.465 4.120 0.037 0.000 0.302 241 V C -0.776 175.202 176.094 -0.194 0.000 1.035 241 V CA -0.952 61.289 62.300 -0.098 0.000 0.873 241 V CB 1.926 33.880 31.823 0.217 0.000 0.992 241 V HN 0.508 nan 8.190 nan 0.000 0.428 242 L N 5.808 126.938 121.223 -0.154 0.000 2.282 242 L HA 0.658 5.021 4.340 0.037 0.000 0.288 242 L C -0.474 176.402 176.870 0.009 0.000 1.033 242 L CA 0.079 54.862 54.840 -0.095 0.000 0.807 242 L CB 1.659 43.486 42.059 -0.386 0.000 1.209 242 L HN 0.481 nan 8.230 nan 0.000 0.423 243 V N 6.182 126.174 119.914 0.130 0.000 2.334 243 V HA 0.372 4.515 4.120 0.037 0.000 0.281 243 V C -0.105 176.118 176.094 0.215 0.000 1.016 243 V CA -0.742 61.654 62.300 0.159 0.000 0.832 243 V CB 1.456 33.345 31.823 0.111 0.000 0.999 243 V HN 0.496 nan 8.190 nan 0.000 0.439 244 V N 4.751 124.781 119.914 0.194 0.000 2.498 244 V HA 0.372 4.514 4.120 0.037 0.000 0.279 244 V C -0.221 176.089 176.094 0.360 0.000 1.048 244 V CA -0.309 62.140 62.300 0.248 0.000 0.967 244 V CB 1.081 32.991 31.823 0.144 0.000 0.988 244 V HN 0.953 nan 8.190 nan 0.000 0.473 245 H N 2.710 121.937 119.070 0.262 0.000 2.782 245 H HA 0.617 5.202 4.556 0.047 0.000 0.347 245 H C -0.326 175.124 175.328 0.203 0.000 1.038 245 H CA -0.274 55.903 56.048 0.216 0.000 1.255 245 H CB 1.531 31.445 29.762 0.253 0.000 1.623 245 H HN 0.788 nan 8.280 nan 0.000 0.525 246 S N 4.577 120.519 115.700 0.403 0.000 2.600 246 S HA 0.462 4.955 4.470 0.037 0.000 0.300 246 S C -0.990 173.751 174.600 0.234 0.000 1.087 246 S CA -0.929 57.443 58.200 0.287 0.000 0.965 246 S CB 2.447 65.789 63.200 0.237 0.000 1.089 246 S HN 0.626 nan 8.310 nan 0.000 0.496 247 Q N 0.544 120.433 119.800 0.149 0.000 2.406 247 Q HA 0.485 4.848 4.340 0.037 0.000 0.244 247 Q C 0.001 176.030 176.000 0.048 0.000 0.884 247 Q CA -0.353 55.507 55.803 0.095 0.000 0.813 247 Q CB 1.614 30.416 28.738 0.107 0.000 1.368 247 Q HN 0.972 nan 8.270 nan 0.000 0.439 248 A N 3.134 125.954 122.820 0.000 0.000 2.167 248 A HA -0.016 4.326 4.320 0.037 0.000 0.214 248 A C 1.158 178.717 177.584 -0.042 0.000 1.151 248 A CA 1.536 53.547 52.037 -0.043 0.000 0.735 248 A CB 0.156 19.093 19.000 -0.105 0.000 0.802 248 A HN 0.638 nan 8.150 nan 0.000 0.467 249 N N -2.004 116.693 118.700 -0.005 0.000 2.149 249 N HA 0.164 4.927 4.740 0.037 0.000 0.229 249 N C 0.092 175.629 175.510 0.044 0.000 1.284 249 N CA 0.016 53.072 53.050 0.011 0.000 0.864 249 N CB 0.649 39.150 38.487 0.024 0.000 1.169 249 N HN 0.242 nan 8.380 nan 0.000 0.478 250 R N 0.212 120.742 120.500 0.050 0.000 2.771 250 R HA 0.292 4.654 4.340 0.037 0.000 0.274 250 R C -1.457 174.867 176.300 0.041 0.000 0.987 250 R CA -0.761 55.371 56.100 0.053 0.000 0.908 250 R CB 1.286 31.624 30.300 0.064 0.000 1.213 250 R HN 0.129 nan 8.270 nan 0.000 0.468 251 D N 0.725 121.144 120.400 0.031 0.000 2.400 251 D HA 0.080 4.742 4.640 0.037 0.000 0.238 251 D C 0.027 176.327 176.300 0.000 0.000 1.157 251 D CA 0.817 54.828 54.000 0.017 0.000 0.889 251 D CB 1.221 42.028 40.800 0.011 0.000 1.199 251 D HN 0.296 nan 8.370 nan 0.000 0.436 252 T N -0.441 114.096 114.554 -0.029 0.000 2.865 252 T HA 0.591 4.964 4.350 0.037 0.000 0.294 252 T C -1.330 173.276 174.700 -0.156 0.000 1.119 252 T CA -0.988 61.066 62.100 -0.076 0.000 1.007 252 T CB 1.008 69.841 68.868 -0.058 0.000 1.225 252 T HN 0.505 nan 8.240 nan 0.000 0.515 253 R N 1.937 122.307 120.500 -0.215 0.000 2.639 253 R HA 0.400 4.762 4.340 0.037 0.000 0.273 253 R C -3.216 172.810 176.300 -0.456 0.000 1.732 253 R CA -1.735 54.192 56.100 -0.289 0.000 1.586 253 R CB 0.706 30.914 30.300 -0.154 0.000 1.263 253 R HN 0.312 nan 8.270 nan 0.000 0.615 254 P HA 0.099 nan 4.420 nan 0.000 0.272 254 P C -1.133 175.498 177.300 -1.116 0.000 1.223 254 P CA -0.021 62.506 63.100 -0.954 0.000 0.784 254 P CB 0.521 31.623 31.700 -0.997 0.000 0.923 255 H N 1.027 119.615 119.070 -0.803 0.000 3.026 255 H HA 0.485 5.061 4.556 0.033 0.000 0.352 255 H C -1.793 173.428 175.328 -0.179 0.000 1.090 255 H CA -0.827 54.960 56.048 -0.434 0.000 1.268 255 H CB 0.719 30.401 29.762 -0.134 0.000 1.816 255 H HN 0.168 nan 8.280 nan 0.000 0.518 256 L N 6.663 127.680 121.223 -0.343 0.000 2.259 256 L HA 0.408 4.771 4.340 0.037 0.000 0.288 256 L C -0.888 175.951 176.870 -0.051 0.000 1.051 256 L CA -0.166 54.687 54.840 0.021 0.000 0.824 256 L CB -0.020 42.011 42.059 -0.047 0.000 1.206 256 L HN 0.626 nan 8.230 nan 0.000 0.429 257 I N 6.500 127.258 120.570 0.314 0.000 2.505 257 I HA 0.262 4.454 4.170 0.037 0.000 0.287 257 I C 1.376 177.640 176.117 0.246 0.000 1.104 257 I CA 0.702 62.215 61.300 0.356 0.000 1.387 257 I CB 0.152 38.360 38.000 0.346 0.000 1.404 257 I HN 0.914 nan 8.210 nan 0.000 0.528 258 G N 4.195 113.079 108.800 0.140 0.000 2.194 258 G HA2 -0.160 3.823 3.960 0.037 0.000 0.236 258 G HA3 -0.160 3.823 3.960 0.037 0.000 0.236 258 G C 0.279 175.274 174.900 0.157 0.000 0.987 258 G CA -0.190 44.952 45.100 0.070 0.000 0.635 258 G HN 0.965 nan 8.290 nan 0.000 0.520 259 G N -1.412 107.356 108.800 -0.054 0.000 3.166 259 G HA2 0.768 4.750 3.960 0.037 0.000 0.267 259 G HA3 0.768 4.750 3.960 0.037 0.000 0.267 259 G C -0.977 173.328 174.900 -0.991 0.000 1.256 259 G CA -0.164 44.680 45.100 -0.426 0.000 0.859 259 G HN 0.624 nan 8.290 nan 0.000 0.590 260 H N -2.429 116.178 119.070 -0.771 0.000 2.960 260 H HA 0.555 5.131 4.556 0.033 0.000 0.323 260 H C -0.004 175.101 175.328 -0.373 0.000 1.326 260 H CA -0.126 55.705 56.048 -0.362 0.000 1.124 260 H CB 1.778 31.470 29.762 -0.116 0.000 1.853 260 H HN 0.786 nan 8.280 nan 0.000 0.536 261 G N 0.299 109.109 108.800 0.016 0.000 2.475 261 G HA2 0.124 4.106 3.960 0.037 0.000 0.322 261 G HA3 0.124 4.106 3.960 0.037 0.000 0.322 261 G C -0.159 174.671 174.900 -0.116 0.000 1.044 261 G CA -0.382 44.596 45.100 -0.204 0.000 1.047 261 G HN 0.597 nan 8.290 nan 0.000 0.436 262 D N 1.182 121.609 120.400 0.045 0.000 2.144 262 D HA -0.055 4.607 4.640 0.037 0.000 0.199 262 D C -0.131 175.805 176.300 -0.605 0.000 0.984 262 D CA 1.557 55.442 54.000 -0.192 0.000 0.834 262 D CB 0.111 40.881 40.800 -0.049 0.000 0.955 262 D HN 0.524 nan 8.370 nan 0.000 0.465 263 Y N -0.762 119.453 120.300 -0.141 0.000 2.354 263 Y HA 0.455 5.025 4.550 0.033 0.000 0.330 263 Y C -0.518 175.075 175.900 -0.511 0.000 1.011 263 Y CA -0.895 56.966 58.100 -0.399 0.000 1.099 263 Y CB 2.188 40.341 38.460 -0.511 0.000 1.179 263 Y HN -0.417 nan 8.280 nan 0.000 0.442 264 V N 2.668 122.258 119.914 -0.539 0.000 2.577 264 V HA 0.295 4.438 4.120 0.037 0.000 0.303 264 V C -1.053 174.750 176.094 -0.484 0.000 1.042 264 V CA -1.115 60.866 62.300 -0.531 0.000 0.872 264 V CB 1.962 33.305 31.823 -0.800 0.000 0.998 264 V HN 0.768 nan 8.190 nan 0.000 0.423 265 W N 3.748 125.006 121.300 -0.070 0.000 2.253 265 W HA 0.402 5.082 4.660 0.033 0.000 0.348 265 W C 0.977 177.460 176.519 -0.060 0.000 0.920 265 W CA -0.382 56.947 57.345 -0.027 0.000 1.518 265 W CB 1.110 30.592 29.460 0.036 0.000 1.446 265 W HN 0.833 nan 8.180 nan 0.000 0.361 266 A N 1.966 124.834 122.820 0.079 0.000 1.933 266 A HA -0.182 4.160 4.320 0.037 0.000 0.218 266 A C 1.909 179.581 177.584 0.147 0.000 1.175 266 A CA 2.302 54.423 52.037 0.141 0.000 0.628 266 A CB -0.507 18.592 19.000 0.165 0.000 0.814 266 A HN 0.445 nan 8.150 nan 0.000 0.444 267 T N -4.937 109.673 114.554 0.094 0.000 3.145 267 T HA 0.444 4.816 4.350 0.037 0.000 0.255 267 T C 1.178 175.846 174.700 -0.053 0.000 1.039 267 T CA 0.962 63.083 62.100 0.036 0.000 0.928 267 T CB 0.187 69.071 68.868 0.027 0.000 1.029 267 T HN 1.694 nan 8.240 nan 0.000 0.554 268 G N 1.645 110.422 108.800 -0.038 0.000 2.143 268 G HA2 -0.197 3.786 3.960 0.037 0.000 0.249 268 G HA3 -0.197 3.786 3.960 0.037 0.000 0.249 268 G C -0.179 174.337 174.900 -0.640 0.000 0.981 268 G CA -0.227 44.712 45.100 -0.268 0.000 0.665 268 G HN 0.559 nan 8.290 nan 0.000 0.528 269 K N 0.175 120.330 120.400 -0.409 0.000 2.425 269 K HA 0.559 4.902 4.320 0.037 0.000 0.259 269 K C 0.333 176.772 176.600 -0.269 0.000 0.978 269 K CA -1.140 54.865 56.287 -0.470 0.000 0.883 269 K CB 0.824 33.178 32.500 -0.244 0.000 1.110 269 K HN -0.002 nan 8.250 nan 0.000 0.436 270 F N 1.069 120.860 119.950 -0.265 0.000 2.604 270 F HA 0.059 4.610 4.527 0.039 0.000 0.298 270 F C 1.796 177.568 175.800 -0.048 0.000 1.131 270 F CA 0.402 58.178 58.000 -0.372 0.000 1.457 270 F CB -0.161 38.557 39.000 -0.470 0.000 1.095 270 F HN 0.285 nan 8.300 nan 0.000 0.574 271 R N 0.260 120.850 120.500 0.151 0.000 2.280 271 R HA -0.005 4.357 4.340 0.037 0.000 0.207 271 R C 0.111 176.511 176.300 0.166 0.000 1.043 271 R CA 0.341 56.526 56.100 0.140 0.000 1.006 271 R CB -0.467 29.890 30.300 0.095 0.000 0.885 271 R HN 0.260 nan 8.270 nan 0.000 0.467 272 N N 2.011 120.845 118.700 0.223 0.000 2.509 272 N HA 0.201 4.964 4.740 0.037 0.000 0.287 272 N C -2.480 173.213 175.510 0.306 0.000 1.121 272 N CA -1.501 51.682 53.050 0.222 0.000 0.977 272 N CB 1.008 39.617 38.487 0.203 0.000 1.167 272 N HN -0.073 nan 8.380 nan 0.000 0.476 273 P HA 0.154 nan 4.420 nan 0.000 0.271 273 P C -2.465 174.792 177.300 -0.071 0.000 1.216 273 P CA -0.839 62.315 63.100 0.090 0.000 0.776 273 P CB -0.177 31.541 31.700 0.029 0.000 0.881 274 P HA 0.123 nan 4.420 nan 0.000 0.274 274 P C -0.521 176.553 177.300 -0.377 0.000 1.237 274 P CA -0.015 62.621 63.100 -0.773 0.000 0.793 274 P CB 0.697 31.625 31.700 -1.286 0.000 0.977 275 D N 1.428 121.618 120.400 -0.350 0.000 2.351 275 D HA 0.223 4.886 4.640 0.037 0.000 0.251 275 D C 0.321 176.456 176.300 -0.275 0.000 1.137 275 D CA 0.155 54.013 54.000 -0.236 0.000 0.879 275 D CB 0.689 41.385 40.800 -0.173 0.000 1.181 275 D HN 0.232 nan 8.370 nan 0.000 0.448 276 L N 1.977 123.062 121.223 -0.230 0.000 2.343 276 L HA 0.172 4.535 4.340 0.037 0.000 0.275 276 L C 0.508 177.241 176.870 -0.229 0.000 1.056 276 L CA -0.612 54.050 54.840 -0.298 0.000 0.804 276 L CB 0.870 42.770 42.059 -0.265 0.000 1.203 276 L HN 0.333 nan 8.230 nan 0.000 0.440 277 D N 0.343 120.588 120.400 -0.260 0.000 2.981 277 D HA -0.142 4.520 4.640 0.037 0.000 0.223 277 D C 0.084 176.355 176.300 -0.047 0.000 1.151 277 D CA 0.790 54.682 54.000 -0.181 0.000 0.827 277 D CB -0.585 40.101 40.800 -0.190 0.000 1.101 277 D HN 0.490 nan 8.370 nan 0.000 0.426 278 Q N 0.298 120.084 119.800 -0.024 0.000 2.337 278 Q HA 0.056 4.418 4.340 0.037 0.000 0.270 278 Q C 1.815 177.990 176.000 0.292 0.000 1.002 278 Q CA 0.421 56.298 55.803 0.123 0.000 0.888 278 Q CB 0.752 29.561 28.738 0.117 0.000 1.222 278 Q HN 0.590 nan 8.270 nan 0.000 0.400 279 E N 1.004 121.376 120.200 0.288 0.000 2.060 279 E HA -0.008 4.364 4.350 0.037 0.000 0.189 279 E C -0.252 176.505 176.600 0.262 0.000 0.974 279 E CA 0.743 57.298 56.400 0.259 0.000 0.808 279 E CB 0.309 30.147 29.700 0.230 0.000 0.768 279 E HN 0.428 nan 8.360 nan 0.000 0.453 280 T N 0.079 114.801 114.554 0.281 0.000 2.894 280 T HA 0.480 4.852 4.350 0.037 0.000 0.309 280 T C -1.758 173.096 174.700 0.255 0.000 1.208 280 T CA -0.753 61.375 62.100 0.048 0.000 1.016 280 T CB 1.375 70.207 68.868 -0.060 0.000 1.192 280 T HN 0.446 nan 8.240 nan 0.000 0.491 281 W N 1.213 122.511 121.300 -0.004 0.000 3.062 281 W HA 0.816 5.477 4.660 0.001 0.000 0.336 281 W C -1.977 174.528 176.519 -0.023 0.000 1.224 281 W CA -1.280 56.058 57.345 -0.012 0.000 1.159 281 W CB 1.023 30.482 29.460 -0.002 0.000 1.454 281 W HN 0.492 nan 8.180 nan 0.000 0.569 282 L N 3.838 125.162 121.223 0.168 0.000 2.276 282 L HA 0.517 4.880 4.340 0.037 0.000 0.286 282 L C -0.834 176.096 176.870 0.101 0.000 1.024 282 L CA -0.990 53.883 54.840 0.057 0.000 0.826 282 L CB 0.665 42.752 42.059 0.047 0.000 1.211 282 L HN 0.650 nan 8.230 nan 0.000 0.422 283 I N 7.689 128.290 120.570 0.051 0.000 2.291 283 I HA 0.249 4.441 4.170 0.037 0.000 0.290 283 I C -2.018 174.124 176.117 0.042 0.000 1.050 283 I CA -1.771 59.570 61.300 0.068 0.000 1.245 283 I CB 1.279 39.307 38.000 0.047 0.000 1.405 283 I HN 0.389 nan 8.210 nan 0.000 0.478 284 P HA 0.071 nan 4.420 nan 0.000 0.271 284 P C 0.321 177.654 177.300 0.055 0.000 1.218 284 P CA -0.213 62.915 63.100 0.046 0.000 0.780 284 P CB 0.581 32.310 31.700 0.048 0.000 0.901 285 G N 1.215 110.044 108.800 0.049 0.000 2.265 285 G HA2 0.295 4.277 3.960 0.037 0.000 0.240 285 G HA3 0.295 4.277 3.960 0.037 0.000 0.240 285 G C 0.944 175.889 174.900 0.075 0.000 1.270 285 G CA 0.356 45.489 45.100 0.055 0.000 0.901 285 G HN 0.903 nan 8.290 nan 0.000 0.507 286 G N 1.077 109.933 108.800 0.093 0.000 2.132 286 G HA2 -0.078 3.904 3.960 0.037 0.000 0.234 286 G HA3 -0.078 3.904 3.960 0.037 0.000 0.234 286 G C 0.261 175.303 174.900 0.237 0.000 0.989 286 G CA 0.512 45.725 45.100 0.190 0.000 0.676 286 G HN 1.311 nan 8.290 nan 0.000 0.522 287 T N -0.658 113.981 114.554 0.141 0.000 2.883 287 T HA 0.819 5.192 4.350 0.037 0.000 0.301 287 T C -0.163 174.589 174.700 0.086 0.000 1.158 287 T CA 0.151 62.323 62.100 0.119 0.000 1.007 287 T CB 2.184 71.100 68.868 0.080 0.000 1.186 287 T HN 1.535 nan 8.240 nan 0.000 0.499 288 A N 0.755 123.600 122.820 0.042 0.000 2.337 288 A HA 0.928 5.270 4.320 0.037 0.000 0.329 288 A C 0.233 177.832 177.584 0.026 0.000 1.146 288 A CA -0.546 51.523 52.037 0.053 0.000 0.800 288 A CB 1.136 20.138 19.000 0.003 0.000 1.220 288 A HN 1.099 nan 8.150 nan 0.000 0.472 289 G N -0.567 108.313 108.800 0.132 0.000 2.600 289 G HA2 0.814 4.797 3.960 0.037 0.000 0.303 289 G HA3 0.814 4.797 3.960 0.037 0.000 0.303 289 G C -0.710 174.330 174.900 0.233 0.000 1.253 289 G CA -0.136 45.064 45.100 0.168 0.000 0.974 289 G HN 1.731 nan 8.290 nan 0.000 0.483 290 A N -1.007 121.980 122.820 0.278 0.000 2.455 290 A HA 0.897 5.239 4.320 0.037 0.000 0.300 290 A C -0.503 177.294 177.584 0.355 0.000 1.040 290 A CA -0.049 52.197 52.037 0.348 0.000 0.697 290 A CB 1.641 20.872 19.000 0.384 0.000 1.265 290 A HN 2.101 nan 8.150 nan 0.000 0.407 291 A N 1.244 124.229 122.820 0.277 0.000 2.356 291 A HA 0.763 5.105 4.320 0.037 0.000 0.310 291 A C -1.355 176.396 177.584 0.277 0.000 1.075 291 A CA -0.377 51.721 52.037 0.102 0.000 0.746 291 A CB 0.782 19.701 19.000 -0.134 0.000 1.221 291 A HN 1.447 nan 8.150 nan 0.000 0.443 292 F N 2.628 122.669 119.950 0.152 0.000 2.436 292 F HA 0.693 5.241 4.527 0.035 0.000 0.340 292 F C -1.164 174.765 175.800 0.214 0.000 1.113 292 F CA -0.582 57.552 58.000 0.223 0.000 1.022 292 F CB 1.292 40.485 39.000 0.323 0.000 1.128 292 F HN 0.596 nan 8.300 nan 0.000 0.466 293 Y N 3.540 123.776 120.300 -0.106 0.000 2.470 293 Y HA 0.466 5.038 4.550 0.038 0.000 0.341 293 Y C -1.040 174.676 175.900 -0.306 0.000 1.021 293 Y CA -1.020 56.969 58.100 -0.184 0.000 1.025 293 Y CB 1.989 40.209 38.460 -0.400 0.000 1.266 293 Y HN 0.533 nan 8.280 nan 0.000 0.448 294 T N 7.072 121.179 114.554 -0.744 0.000 2.743 294 T HA 0.373 4.746 4.350 0.037 0.000 0.292 294 T C -0.653 173.415 174.700 -1.054 0.000 0.972 294 T CA -0.243 61.487 62.100 -0.617 0.000 0.967 294 T CB -0.315 68.410 68.868 -0.239 0.000 0.926 294 T HN 0.353 nan 8.240 nan 0.000 0.459 295 F N 2.491 122.082 119.950 -0.598 0.000 2.529 295 F HA 0.226 4.778 4.527 0.041 0.000 0.365 295 F C 1.883 177.541 175.800 -0.236 0.000 1.102 295 F CA 0.000 57.754 58.000 -0.411 0.000 1.271 295 F CB 0.699 39.576 39.000 -0.206 0.000 1.120 295 F HN 0.457 nan 8.300 nan 0.000 0.579 296 R N 0.602 121.131 120.500 0.048 0.000 2.469 296 R HA 0.182 4.544 4.340 0.037 0.000 0.250 296 R C -0.395 175.932 176.300 0.045 0.000 0.909 296 R CA -0.001 56.113 56.100 0.023 0.000 1.050 296 R CB 0.715 31.002 30.300 -0.023 0.000 1.256 296 R HN 0.551 nan 8.270 nan 0.000 0.550 297 Q N 0.869 120.785 119.800 0.193 0.000 2.359 297 Q HA 0.407 4.770 4.340 0.037 0.000 0.274 297 Q C -2.652 173.572 176.000 0.373 0.000 1.074 297 Q CA -2.012 53.876 55.803 0.141 0.000 0.810 297 Q CB 3.123 31.861 28.738 -0.000 0.000 1.342 297 Q HN -0.061 nan 8.270 nan 0.000 0.427 298 P HA 0.537 nan 4.420 nan 0.000 0.279 298 P C 0.063 177.606 177.300 0.404 0.000 1.276 298 P CA 0.293 63.604 63.100 0.352 0.000 0.801 298 P CB 1.110 32.979 31.700 0.282 0.000 1.127 299 G N -1.647 107.334 108.800 0.302 0.000 2.409 299 G HA2 -0.049 3.934 3.960 0.037 0.000 0.421 299 G HA3 -0.049 3.934 3.960 0.037 0.000 0.421 299 G C -1.298 173.749 174.900 0.246 0.000 1.259 299 G CA -0.531 44.693 45.100 0.206 0.000 1.011 299 G HN 0.454 nan 8.290 nan 0.000 0.497 300 V N 0.909 120.899 119.914 0.127 0.000 2.546 300 V HA 0.611 4.753 4.120 0.037 0.000 0.284 300 V C -0.357 175.814 176.094 0.128 0.000 1.050 300 V CA -0.129 62.265 62.300 0.157 0.000 0.981 300 V CB 0.839 32.672 31.823 0.017 0.000 0.990 300 V HN 0.606 nan 8.190 nan 0.000 0.474 301 Y N 2.033 122.456 120.300 0.205 0.000 2.468 301 Y HA 0.758 5.329 4.550 0.036 0.000 0.342 301 Y C 0.388 176.474 175.900 0.310 0.000 1.021 301 Y CA -0.832 57.432 58.100 0.273 0.000 1.079 301 Y CB 1.861 40.538 38.460 0.361 0.000 1.226 301 Y HN 0.701 nan 8.280 nan 0.000 0.460 302 A N 1.749 124.852 122.820 0.472 0.000 2.320 302 A HA 0.676 5.019 4.320 0.037 0.000 0.334 302 A C -2.147 175.784 177.584 0.577 0.000 1.147 302 A CA -0.615 51.739 52.037 0.528 0.000 0.820 302 A CB 0.708 19.982 19.000 0.458 0.000 1.218 302 A HN 0.703 nan 8.150 nan 0.000 0.482 303 Y N 1.666 122.218 120.300 0.420 0.000 2.326 303 Y HA 0.522 5.093 4.550 0.035 0.000 0.329 303 Y C -0.543 175.577 175.900 0.366 0.000 0.973 303 Y CA -0.726 57.594 58.100 0.367 0.000 1.162 303 Y CB 1.740 40.433 38.460 0.389 0.000 1.147 303 Y HN 0.903 nan 8.280 nan 0.000 0.456 304 V N 3.005 122.827 119.914 -0.153 0.000 3.078 304 V HA 0.577 4.719 4.120 0.037 0.000 0.311 304 V C -0.948 175.059 176.094 -0.145 0.000 1.138 304 V CA -1.173 61.061 62.300 -0.109 0.000 1.007 304 V CB 1.967 33.635 31.823 -0.258 0.000 1.045 304 V HN 0.825 nan 8.190 nan 0.000 0.432 305 N N 1.706 120.370 118.700 -0.061 0.000 2.452 305 N HA 0.098 4.861 4.740 0.037 0.000 0.266 305 N C 0.363 175.777 175.510 -0.161 0.000 1.175 305 N CA 0.192 53.178 53.050 -0.106 0.000 0.945 305 N CB 0.263 38.708 38.487 -0.070 0.000 1.063 305 N HN 0.961 nan 8.380 nan 0.000 0.472 306 H N 3.117 122.067 119.070 -0.200 0.000 2.592 306 H HA 0.049 4.629 4.556 0.040 0.000 0.291 306 H C -0.321 174.926 175.328 -0.135 0.000 1.052 306 H CA -0.030 55.911 56.048 -0.179 0.000 1.175 306 H CB -0.123 29.511 29.762 -0.212 0.000 1.378 306 H HN 0.513 nan 8.280 nan 0.000 0.576 307 N N 1.536 120.211 118.700 -0.041 0.000 2.415 307 N HA -0.022 4.740 4.740 0.037 0.000 0.250 307 N C 1.110 176.546 175.510 -0.123 0.000 1.127 307 N CA -0.124 52.896 53.050 -0.051 0.000 0.945 307 N CB 0.275 38.734 38.487 -0.046 0.000 1.196 307 N HN 0.359 nan 8.380 nan 0.000 0.499 308 L N 3.640 124.785 121.223 -0.129 0.000 2.265 308 L HA -0.106 4.256 4.340 0.037 0.000 0.215 308 L C 1.878 178.731 176.870 -0.029 0.000 1.117 308 L CA 0.738 55.506 54.840 -0.119 0.000 0.782 308 L CB -0.134 41.888 42.059 -0.061 0.000 0.914 308 L HN 0.572 nan 8.230 nan 0.000 0.441 309 I N -0.221 120.327 120.570 -0.036 0.000 2.202 309 I HA -0.249 3.943 4.170 0.037 0.000 0.242 309 I C 2.384 178.455 176.117 -0.077 0.000 1.091 309 I CA 1.301 62.584 61.300 -0.028 0.000 1.368 309 I CB -0.313 37.670 38.000 -0.028 0.000 1.058 309 I HN 0.248 nan 8.210 nan 0.000 0.410 310 E N 1.174 121.307 120.200 -0.111 0.000 2.118 310 E HA -0.227 4.145 4.350 0.037 0.000 0.195 310 E C 2.339 178.790 176.600 -0.249 0.000 0.992 310 E CA 1.337 57.645 56.400 -0.153 0.000 0.804 310 E CB -0.222 29.398 29.700 -0.133 0.000 0.741 310 E HN 0.539 nan 8.360 nan 0.000 0.458 311 A N 0.788 123.404 122.820 -0.340 0.000 1.845 311 A HA -0.144 4.198 4.320 0.037 0.000 0.215 311 A C 1.730 178.964 177.584 -0.582 0.000 1.195 311 A CA 1.364 53.033 52.037 -0.613 0.000 0.616 311 A CB -0.528 17.912 19.000 -0.933 0.000 0.832 311 A HN 0.196 nan 8.150 nan 0.000 0.443 312 F N -0.935 118.938 119.950 -0.128 0.000 2.714 312 F HA 0.215 4.765 4.527 0.039 0.000 0.294 312 F C 2.225 177.976 175.800 -0.082 0.000 1.120 312 F CA 0.473 58.417 58.000 -0.093 0.000 1.398 312 F CB 0.303 39.256 39.000 -0.079 0.000 1.120 312 F HN 0.161 nan 8.300 nan 0.000 0.589 313 E N -0.280 119.941 120.200 0.036 0.000 2.244 313 E HA 0.219 4.591 4.350 0.037 0.000 0.196 313 E C 2.015 178.582 176.600 -0.056 0.000 0.939 313 E CA 0.585 56.982 56.400 -0.004 0.000 0.884 313 E CB 0.227 29.919 29.700 -0.014 0.000 0.850 313 E HN 0.326 nan 8.360 nan 0.000 0.481 314 L N -0.951 120.213 121.223 -0.098 0.000 2.616 314 L HA 0.305 4.667 4.340 0.037 0.000 0.229 314 L C 1.263 178.062 176.870 -0.118 0.000 1.110 314 L CA 0.609 55.376 54.840 -0.121 0.000 0.884 314 L CB 0.551 42.534 42.059 -0.127 0.000 1.115 314 L HN 0.239 nan 8.230 nan 0.000 0.481 315 G N 0.074 108.770 108.800 -0.172 0.000 2.205 315 G HA2 -0.177 3.806 3.960 0.037 0.000 0.180 315 G HA3 -0.177 3.806 3.960 0.037 0.000 0.180 315 G C 0.463 175.098 174.900 -0.441 0.000 1.004 315 G CA -0.128 44.845 45.100 -0.211 0.000 0.670 315 G HN 0.280 nan 8.290 nan 0.000 0.496 316 A N 0.249 122.723 122.820 -0.577 0.000 3.118 316 A HA 0.855 5.197 4.320 0.037 0.000 0.256 316 A C 0.680 177.545 177.584 -1.199 0.000 1.667 316 A CA 1.173 52.564 52.037 -1.077 0.000 1.338 316 A CB -0.695 17.920 19.000 -0.642 0.000 1.127 316 A HN 2.031 nan 8.150 nan 0.000 0.634 317 A N -0.044 122.198 122.820 -0.965 0.000 2.459 317 A HA 0.790 5.133 4.320 0.037 0.000 0.296 317 A C 0.020 177.545 177.584 -0.098 0.000 1.039 317 A CA 0.103 51.899 52.037 -0.401 0.000 0.698 317 A CB 1.079 19.833 19.000 -0.410 0.000 1.261 317 A HN 1.276 nan 8.150 nan 0.000 0.405 318 G N 0.060 109.016 108.800 0.260 0.000 2.818 318 G HA2 0.711 4.694 3.960 0.037 0.000 0.286 318 G HA3 0.711 4.694 3.960 0.037 0.000 0.286 318 G C -1.167 173.891 174.900 0.263 0.000 1.364 318 G CA -0.560 44.624 45.100 0.141 0.000 0.938 318 G HN 0.837 nan 8.290 nan 0.000 0.490 319 H N -1.404 117.733 119.070 0.112 0.000 2.690 319 H HA 0.500 5.077 4.556 0.036 0.000 0.368 319 H C -1.265 174.076 175.328 0.021 0.000 1.150 319 H CA -0.571 55.575 56.048 0.163 0.000 1.174 319 H CB 2.638 32.485 29.762 0.141 0.000 1.684 319 H HN 0.291 nan 8.280 nan 0.000 0.538 320 F N 1.196 121.307 119.950 0.268 0.000 2.458 320 F HA 0.376 4.924 4.527 0.035 0.000 0.330 320 F C 0.051 175.942 175.800 0.152 0.000 1.082 320 F CA -0.751 57.316 58.000 0.110 0.000 0.995 320 F CB 1.548 40.555 39.000 0.013 0.000 1.170 320 F HN 0.200 nan 8.300 nan 0.000 0.478 321 K N 2.655 123.211 120.400 0.260 0.000 2.339 321 K HA 0.601 4.944 4.320 0.037 0.000 0.264 321 K C -1.438 175.239 176.600 0.129 0.000 0.986 321 K CA -0.624 55.777 56.287 0.190 0.000 0.866 321 K CB 2.054 34.629 32.500 0.125 0.000 1.103 321 K HN 0.301 nan 8.250 nan 0.000 0.441 322 V N 2.630 122.621 119.914 0.129 0.000 2.495 322 V HA 0.282 4.424 4.120 0.037 0.000 0.298 322 V C -0.017 176.126 176.094 0.082 0.000 1.031 322 V CA -0.737 61.569 62.300 0.009 0.000 0.871 322 V CB 1.886 33.657 31.823 -0.087 0.000 0.988 322 V HN 0.733 nan 8.190 nan 0.000 0.432 323 T N 3.544 118.128 114.554 0.049 0.000 2.907 323 T HA 0.808 5.180 4.350 0.037 0.000 0.284 323 T C 0.413 175.160 174.700 0.078 0.000 1.004 323 T CA 0.552 62.694 62.100 0.070 0.000 1.063 323 T CB 1.479 70.379 68.868 0.054 0.000 0.992 323 T HN 1.374 nan 8.240 nan 0.000 0.483 324 G N 1.721 110.578 108.800 0.095 0.000 2.325 324 G HA2 0.238 4.220 3.960 0.037 0.000 0.285 324 G HA3 0.238 4.220 3.960 0.037 0.000 0.285 324 G C -1.462 173.513 174.900 0.124 0.000 1.303 324 G CA -0.818 44.338 45.100 0.094 0.000 0.970 324 G HN 0.759 nan 8.290 nan 0.000 0.490 325 E N 0.602 120.869 120.200 0.113 0.000 2.249 325 E HA 0.297 4.670 4.350 0.037 0.000 0.280 325 E C -0.594 176.109 176.600 0.172 0.000 1.016 325 E CA -0.859 55.623 56.400 0.136 0.000 0.830 325 E CB 1.576 31.330 29.700 0.090 0.000 1.081 325 E HN 0.670 nan 8.360 nan 0.000 0.395 326 W N 4.423 125.754 121.300 0.052 0.000 2.238 326 W HA 0.154 4.837 4.660 0.037 0.000 0.321 326 W C -0.605 175.944 176.519 0.050 0.000 1.293 326 W CA -0.472 56.906 57.345 0.055 0.000 1.204 326 W CB 1.021 30.507 29.460 0.043 0.000 1.167 326 W HN 0.510 nan 8.180 nan 0.000 0.553 327 N N 4.546 122.807 118.700 -0.730 0.000 2.546 327 N HA 0.028 4.790 4.740 0.037 0.000 0.238 327 N C 0.307 175.520 175.510 -0.495 0.000 0.984 327 N CA -0.001 52.782 53.050 -0.445 0.000 0.935 327 N CB 0.590 38.871 38.487 -0.343 0.000 1.122 327 N HN 0.369 nan 8.380 nan 0.000 0.510 328 D N 1.782 122.137 120.400 -0.076 0.000 2.317 328 D HA -0.128 4.534 4.640 0.037 0.000 0.211 328 D C 0.759 177.091 176.300 0.053 0.000 0.966 328 D CA 0.677 54.758 54.000 0.135 0.000 0.876 328 D CB 0.409 41.343 40.800 0.222 0.000 0.927 328 D HN 0.672 nan 8.370 nan 0.000 0.519 329 D N 0.201 120.595 120.400 -0.011 0.000 2.117 329 D HA -0.138 4.524 4.640 0.037 0.000 0.198 329 D C 1.955 178.241 176.300 -0.023 0.000 0.982 329 D CA 0.470 54.465 54.000 -0.008 0.000 0.828 329 D CB 0.088 40.877 40.800 -0.018 0.000 0.967 329 D HN 0.005 nan 8.370 nan 0.000 0.464 330 L N -0.422 120.751 121.223 -0.083 0.000 2.109 330 L HA 0.294 4.657 4.340 0.037 0.000 0.207 330 L C 0.464 177.316 176.870 -0.030 0.000 1.086 330 L CA 1.148 55.940 54.840 -0.080 0.000 0.760 330 L CB -0.094 41.870 42.059 -0.159 0.000 0.910 330 L HN 0.199 nan 8.230 nan 0.000 0.437 331 M N -1.555 118.038 119.600 -0.012 0.000 2.373 331 M HA 0.365 4.868 4.480 0.037 0.000 0.290 331 M C -1.356 175.160 176.300 0.360 0.000 1.143 331 M CA -0.171 55.230 55.300 0.169 0.000 0.949 331 M CB 1.811 34.553 32.600 0.237 0.000 1.756 331 M HN -0.104 nan 8.290 nan 0.000 0.494 332 T N 1.260 115.984 114.554 0.283 0.000 2.889 332 T HA 0.407 4.780 4.350 0.037 0.000 0.315 332 T C -1.569 173.219 174.700 0.146 0.000 1.291 332 T CA -0.376 61.889 62.100 0.276 0.000 1.028 332 T CB 2.001 71.001 68.868 0.219 0.000 1.235 332 T HN 0.672 nan 8.240 nan 0.000 0.491 333 S N 2.456 118.206 115.700 0.083 0.000 2.422 333 S HA 0.317 4.809 4.470 0.037 0.000 0.283 333 S C 1.386 176.006 174.600 0.035 0.000 1.163 333 S CA -0.635 57.586 58.200 0.035 0.000 1.054 333 S CB -0.009 63.183 63.200 -0.012 0.000 0.967 333 S HN 0.512 nan 8.310 nan 0.000 0.499 334 V N 5.604 125.540 119.914 0.037 0.000 2.323 334 V HA 0.026 4.169 4.120 0.037 0.000 0.244 334 V C 0.497 176.602 176.094 0.018 0.000 1.041 334 V CA 1.006 63.325 62.300 0.031 0.000 1.025 334 V CB -0.161 31.681 31.823 0.032 0.000 0.656 334 V HN 0.728 nan 8.190 nan 0.000 0.451 335 V N 0.925 120.846 119.914 0.012 0.000 2.447 335 V HA 0.330 4.472 4.120 0.037 0.000 0.292 335 V C -0.235 175.858 176.094 -0.002 0.000 1.021 335 V CA -1.178 61.124 62.300 0.004 0.000 0.850 335 V CB 1.427 33.253 31.823 0.005 0.000 1.005 335 V HN 0.300 nan 8.190 nan 0.000 0.426 336 K N 4.118 124.513 120.400 -0.009 0.000 2.319 336 K HA 0.325 4.667 4.320 0.037 0.000 0.265 336 K C -2.330 174.261 176.600 -0.015 0.000 1.000 336 K CA -1.256 55.021 56.287 -0.017 0.000 0.943 336 K CB 0.173 32.657 32.500 -0.026 0.000 0.950 336 K HN 0.411 nan 8.250 nan 0.000 0.485 337 P HA -0.053 nan 4.420 nan 0.000 0.260 337 P C -1.351 175.940 177.300 -0.015 0.000 1.172 337 P CA 0.508 63.598 63.100 -0.016 0.000 0.760 337 P CB 0.567 32.255 31.700 -0.020 0.000 0.773 338 A N 2.357 125.171 122.820 -0.011 0.000 2.612 338 A HA 0.530 4.872 4.320 0.037 0.000 0.293 338 A C -0.515 177.064 177.584 -0.008 0.000 1.075 338 A CA -0.654 51.377 52.037 -0.010 0.000 0.680 338 A CB 0.752 19.746 19.000 -0.009 0.000 1.279 338 A HN 0.296 nan 8.150 nan 0.000 0.411 339 S N 1.079 116.774 115.700 -0.008 0.000 2.670 339 S HA 0.458 4.951 4.470 0.037 0.000 0.308 339 S C 0.152 174.749 174.600 -0.005 0.000 1.232 339 S CA 1.021 59.217 58.200 -0.007 0.000 1.126 339 S CB -1.108 62.088 63.200 -0.007 0.000 0.897 339 S HN 0.816 nan 8.310 nan 0.000 0.508 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.502 4.480 0.037 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 340 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411