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 1rzq_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVV 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.243 176.300 -0.095 0.000 2.045 8 D CA 0.000 53.967 54.000 -0.056 0.000 0.868 8 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 9 I N 1.732 122.203 120.570 -0.165 0.000 2.567 9 I HA -0.152 4.018 4.170 0.000 0.000 0.257 9 I C 1.853 177.855 176.117 -0.192 0.000 1.184 9 I CA 1.652 62.781 61.300 -0.284 0.000 1.451 9 I CB -0.268 37.451 38.000 -0.468 0.000 1.089 9 I HN 0.181 nan 8.210 nan 0.000 0.441 10 S N -0.469 115.152 115.700 -0.131 0.000 2.515 10 S HA -0.125 4.345 4.470 0.000 0.000 0.231 10 S C 1.865 176.421 174.600 -0.073 0.000 0.987 10 S CA 1.152 59.294 58.200 -0.096 0.000 0.936 10 S CB -0.826 62.330 63.200 -0.073 0.000 0.766 10 S HN 0.589 nan 8.310 nan 0.000 0.528 11 T N -0.324 114.189 114.554 -0.068 0.000 3.081 11 T HA 0.367 4.718 4.350 0.000 0.000 0.250 11 T C 0.489 175.164 174.700 -0.043 0.000 1.100 11 T CA -0.408 61.664 62.100 -0.047 0.000 1.038 11 T CB -0.528 68.319 68.868 -0.035 0.000 0.962 11 T HN 0.333 nan 8.240 nan 0.000 0.516 12 L N 2.855 124.045 121.223 -0.056 0.000 2.395 12 L HA 0.442 4.783 4.340 0.000 0.000 0.269 12 L C -1.897 174.949 176.870 -0.041 0.000 1.133 12 L CA -2.437 52.379 54.840 -0.039 0.000 0.812 12 L CB 0.476 42.512 42.059 -0.038 0.000 1.125 12 L HN 0.069 nan 8.230 nan 0.000 0.452 13 P HA 0.227 nan 4.420 nan 0.000 0.275 13 P C -1.194 176.081 177.300 -0.041 0.000 1.228 13 P CA -0.419 62.661 63.100 -0.034 0.000 0.786 13 P CB 0.854 32.537 31.700 -0.028 0.000 0.927 14 R N 0.744 121.213 120.500 -0.050 0.000 2.494 14 R HA 0.646 4.986 4.340 0.000 0.000 0.305 14 R C -0.906 175.351 176.300 -0.071 0.000 0.959 14 R CA -1.044 55.018 56.100 -0.064 0.000 0.864 14 R CB 2.178 32.438 30.300 -0.067 0.000 1.159 14 R HN 0.295 nan 8.270 nan 0.000 0.446 15 V N 2.960 122.817 119.914 -0.095 0.000 2.638 15 V HA 0.363 4.483 4.120 0.000 0.000 0.306 15 V C -1.064 174.925 176.094 -0.175 0.000 1.052 15 V CA -0.828 61.405 62.300 -0.111 0.000 0.885 15 V CB 1.952 33.720 31.823 -0.091 0.000 0.999 15 V HN 0.670 nan 8.190 nan 0.000 0.424 16 K N 5.199 125.502 120.400 -0.161 0.000 2.234 16 K HA 0.667 4.987 4.320 0.000 0.000 0.277 16 K C -1.229 175.225 176.600 -0.243 0.000 1.038 16 K CA -0.464 55.702 56.287 -0.202 0.000 0.888 16 K CB 1.605 34.028 32.500 -0.127 0.000 1.091 16 K HN 0.596 nan 8.250 nan 0.000 0.467 17 V N 3.617 123.291 119.914 -0.401 0.000 2.539 17 V HA 0.122 4.242 4.120 0.000 0.000 0.292 17 V C -0.222 175.713 176.094 -0.266 0.000 1.045 17 V CA -0.647 61.393 62.300 -0.434 0.000 0.945 17 V CB 1.583 32.894 31.823 -0.853 0.000 0.993 17 V HN 0.799 nan 8.190 nan 0.000 0.464 18 D N 4.530 124.832 120.400 -0.163 0.000 2.443 18 D HA 0.325 4.965 4.640 0.000 0.000 0.221 18 D C -0.208 176.098 176.300 0.010 0.000 1.097 18 D CA -0.251 53.722 54.000 -0.045 0.000 0.865 18 D CB 0.968 41.763 40.800 -0.008 0.000 1.034 18 D HN 0.351 nan 8.370 nan 0.000 0.511 19 L N 2.616 123.883 121.223 0.074 0.000 2.461 19 L HA 0.160 4.500 4.340 0.000 0.000 0.272 19 L C 0.629 177.619 176.870 0.199 0.000 1.197 19 L CA -0.283 54.667 54.840 0.182 0.000 0.836 19 L CB 1.063 43.256 42.059 0.224 0.000 1.105 19 L HN 0.218 nan 8.230 nan 0.000 0.477 20 V N -0.212 119.861 119.914 0.265 0.000 2.864 20 V HA 0.485 4.605 4.120 0.000 0.000 0.314 20 V C -0.107 176.148 176.094 0.269 0.000 1.073 20 V CA -1.244 61.200 62.300 0.241 0.000 0.956 20 V CB 1.755 33.728 31.823 0.250 0.000 1.023 20 V HN 0.588 nan 8.190 nan 0.000 0.435 21 K N 3.252 123.802 120.400 0.251 0.000 2.451 21 K HA 0.330 4.650 4.320 0.000 0.000 0.280 21 K C -2.459 174.327 176.600 0.311 0.000 1.020 21 K CA -1.211 55.230 56.287 0.256 0.000 1.008 21 K CB 0.857 33.492 32.500 0.225 0.000 0.917 21 K HN 0.608 nan 8.250 nan 0.000 0.478 22 P HA 0.030 nan 4.420 nan 0.000 0.270 22 P C -2.067 175.256 177.300 0.039 0.000 1.223 22 P CA -0.953 62.236 63.100 0.148 0.000 0.785 22 P CB 0.257 31.995 31.700 0.063 0.000 0.923 23 P HA 0.011 nan 4.420 nan 0.000 0.245 23 P C -0.214 177.031 177.300 -0.091 0.000 1.212 23 P CA 0.457 63.431 63.100 -0.210 0.000 0.774 23 P CB 0.076 31.533 31.700 -0.405 0.000 0.999 24 F N 0.272 120.352 119.950 0.217 0.000 2.440 24 F HA 0.228 4.755 4.527 0.000 0.000 0.323 24 F C 1.161 177.065 175.800 0.174 0.000 1.192 24 F CA -0.271 57.843 58.000 0.189 0.000 1.252 24 F CB 0.280 39.372 39.000 0.153 0.000 1.214 24 F HN -0.336 nan 8.300 nan 0.000 0.578 25 V N -0.152 119.956 119.914 0.324 0.000 2.760 25 V HA 0.242 4.363 4.120 0.000 0.000 0.309 25 V C -0.729 175.494 176.094 0.215 0.000 1.077 25 V CA -1.252 61.174 62.300 0.211 0.000 0.910 25 V CB 1.691 33.581 31.823 0.113 0.000 1.008 25 V HN 0.827 nan 8.190 nan 0.000 0.424 26 H N 2.251 121.466 119.070 0.242 0.000 2.871 26 H HA 0.594 5.150 4.556 0.000 0.000 0.355 26 H C 0.333 175.839 175.328 0.296 0.000 1.092 26 H CA 0.338 56.520 56.048 0.222 0.000 1.420 26 H CB 0.472 30.351 29.762 0.194 0.000 1.400 26 H HN 0.963 nan 8.280 nan 0.000 0.604 27 A N 3.851 126.860 122.820 0.314 0.000 2.540 27 A HA 0.282 4.602 4.320 0.000 0.000 0.239 27 A C -0.029 177.737 177.584 0.304 0.000 1.061 27 A CA 0.440 52.601 52.037 0.207 0.000 0.758 27 A CB -0.477 18.596 19.000 0.122 0.000 0.991 27 A HN 1.054 nan 8.150 nan 0.000 0.502 28 H N 0.038 119.164 119.070 0.093 0.000 3.003 28 H HA 0.468 5.024 4.556 0.000 0.000 0.327 28 H C -1.941 173.442 175.328 0.092 0.000 1.353 28 H CA -1.086 55.030 56.048 0.113 0.000 1.142 28 H CB 0.773 30.583 29.762 0.080 0.000 1.864 28 H HN 0.535 nan 8.280 nan 0.000 0.529 29 D N 1.042 121.557 120.400 0.192 0.000 2.163 29 D HA 0.144 4.784 4.640 0.000 0.000 0.248 29 D C 0.740 177.186 176.300 0.243 0.000 1.035 29 D CA -0.446 53.610 54.000 0.094 0.000 0.872 29 D CB 2.991 43.834 40.800 0.070 0.000 1.183 29 D HN 0.539 nan 8.370 nan 0.000 0.445 30 Q N 0.218 120.058 119.800 0.067 0.000 2.008 30 Q HA 0.023 4.364 4.340 0.000 0.000 0.196 30 Q C 0.449 176.569 176.000 0.200 0.000 0.973 30 Q CA 0.695 56.551 55.803 0.089 0.000 0.826 30 Q CB 0.209 28.831 28.738 -0.195 0.000 0.894 30 Q HN 0.269 nan 8.270 nan 0.000 0.439 31 V N 2.102 122.044 119.914 0.045 0.000 2.508 31 V HA 0.179 4.299 4.120 0.000 0.000 0.281 31 V C 0.014 176.070 176.094 -0.065 0.000 1.041 31 V CA -0.538 61.764 62.300 0.002 0.000 1.016 31 V CB 0.599 32.395 31.823 -0.045 0.000 0.984 31 V HN 0.308 nan 8.190 nan 0.000 0.478 32 A N 6.028 128.710 122.820 -0.230 0.000 2.567 32 A HA 0.136 4.456 4.320 0.000 0.000 0.240 32 A C 1.258 178.698 177.584 -0.240 0.000 1.053 32 A CA 0.127 51.854 52.037 -0.516 0.000 0.755 32 A CB 0.065 18.749 19.000 -0.527 0.000 0.978 32 A HN 0.806 nan 8.150 nan 0.000 0.507 33 K N 0.571 120.849 120.400 -0.202 0.000 2.379 33 K HA 0.064 4.384 4.320 0.000 0.000 0.194 33 K C 0.795 177.340 176.600 -0.091 0.000 1.031 33 K CA 1.312 57.536 56.287 -0.106 0.000 1.037 33 K CB 0.059 32.520 32.500 -0.064 0.000 0.824 33 K HN 0.997 nan 8.250 nan 0.000 0.516 34 T N -3.917 110.568 114.554 -0.114 0.000 2.754 34 T HA 0.593 4.943 4.350 0.000 0.000 0.296 34 T C 0.480 175.131 174.700 -0.081 0.000 1.205 34 T CA -0.675 61.379 62.100 -0.076 0.000 1.009 34 T CB 1.589 70.426 68.868 -0.052 0.000 1.368 34 T HN 0.005 nan 8.240 nan 0.000 0.509 35 G N 0.157 108.929 108.800 -0.047 0.000 2.508 35 G HA2 0.615 4.575 3.960 0.000 0.000 0.278 35 G HA3 0.615 4.575 3.960 0.000 0.000 0.278 35 G C -2.587 172.305 174.900 -0.013 0.000 1.389 35 G CA -1.565 43.516 45.100 -0.031 0.000 1.050 35 G HN 0.720 nan 8.290 nan 0.000 0.522 36 P HA 0.134 nan 4.420 nan 0.000 0.264 36 P C -0.246 177.093 177.300 0.064 0.000 1.179 36 P CA 0.651 63.782 63.100 0.051 0.000 0.763 36 P CB 0.450 32.202 31.700 0.087 0.000 0.806 37 R N 0.995 121.543 120.500 0.079 0.000 2.817 37 R HA 0.599 4.939 4.340 0.000 0.000 0.268 37 R C -1.325 175.026 176.300 0.085 0.000 1.027 37 R CA -1.189 54.944 56.100 0.055 0.000 0.928 37 R CB 1.523 31.833 30.300 0.017 0.000 1.228 37 R HN 0.092 nan 8.270 nan 0.000 0.469 38 V N 2.450 122.378 119.914 0.023 0.000 2.318 38 V HA 0.211 4.331 4.120 0.000 0.000 0.271 38 V C -0.301 175.761 176.094 -0.054 0.000 1.030 38 V CA -0.601 61.702 62.300 0.004 0.000 0.844 38 V CB 1.357 33.145 31.823 -0.058 0.000 1.015 38 V HN 0.400 nan 8.190 nan 0.000 0.460 39 V N 5.329 125.204 119.914 -0.065 0.000 2.385 39 V HA 0.291 4.412 4.120 0.000 0.000 0.269 39 V C 0.329 176.257 176.094 -0.277 0.000 1.043 39 V CA -0.604 61.582 62.300 -0.190 0.000 0.906 39 V CB 0.887 32.629 31.823 -0.135 0.000 0.995 39 V HN 0.876 nan 8.190 nan 0.000 0.467 40 E N 4.845 124.831 120.200 -0.356 0.000 2.167 40 E HA 0.554 4.905 4.350 0.000 0.000 0.284 40 E C -1.180 175.162 176.600 -0.431 0.000 1.016 40 E CA -0.120 56.121 56.400 -0.265 0.000 0.817 40 E CB 1.117 30.718 29.700 -0.164 0.000 1.080 40 E HN 0.543 nan 8.360 nan 0.000 0.397 41 F N 0.658 120.557 119.950 -0.085 0.000 2.579 41 F HA 0.511 5.038 4.527 0.000 0.000 0.324 41 F C 0.288 176.064 175.800 -0.040 0.000 1.058 41 F CA -0.720 57.237 58.000 -0.072 0.000 0.944 41 F CB 2.376 41.331 39.000 -0.075 0.000 1.245 41 F HN 0.140 nan 8.300 nan 0.000 0.477 42 T N 2.929 117.595 114.554 0.186 0.000 2.971 42 T HA 0.601 4.951 4.350 0.000 0.000 0.304 42 T C -0.791 173.981 174.700 0.120 0.000 1.038 42 T CA -0.645 61.525 62.100 0.117 0.000 1.007 42 T CB 1.239 70.149 68.868 0.070 0.000 1.055 42 T HN 0.394 nan 8.240 nan 0.000 0.451 43 M N 2.156 121.822 119.600 0.110 0.000 2.446 43 M HA 0.452 4.932 4.480 0.000 0.000 0.294 43 M C -0.806 175.575 176.300 0.134 0.000 1.158 43 M CA -0.743 54.634 55.300 0.127 0.000 0.899 43 M CB 2.753 35.423 32.600 0.118 0.000 1.687 43 M HN 0.447 nan 8.290 nan 0.000 0.455 44 T N 3.341 117.971 114.554 0.127 0.000 2.770 44 T HA 0.558 4.909 4.350 0.000 0.000 0.283 44 T C 0.015 174.759 174.700 0.074 0.000 0.988 44 T CA -0.514 61.641 62.100 0.093 0.000 0.957 44 T CB 0.741 69.649 68.868 0.067 0.000 0.930 44 T HN 0.445 nan 8.240 nan 0.000 0.443 45 I N 3.062 123.648 120.570 0.027 0.000 2.648 45 I HA 0.174 4.344 4.170 0.000 0.000 0.284 45 I C 0.782 176.829 176.117 -0.117 0.000 1.153 45 I CA 0.254 61.481 61.300 -0.123 0.000 1.426 45 I CB 0.447 38.306 38.000 -0.236 0.000 1.381 45 I HN 0.606 nan 8.210 nan 0.000 0.571 46 E N 6.493 126.597 120.200 -0.159 0.000 2.283 46 E HA 0.273 4.623 4.350 0.000 0.000 0.258 46 E C -1.195 175.334 176.600 -0.120 0.000 0.893 46 E CA -0.620 55.722 56.400 -0.096 0.000 0.798 46 E CB 1.112 30.791 29.700 -0.035 0.000 1.242 46 E HN 0.533 nan 8.360 nan 0.000 0.414 47 E N 4.418 124.566 120.200 -0.088 0.000 2.229 47 E HA 0.250 4.600 4.350 0.000 0.000 0.283 47 E C -0.587 176.004 176.600 -0.015 0.000 1.030 47 E CA -0.089 56.273 56.400 -0.064 0.000 0.836 47 E CB 1.083 30.771 29.700 -0.020 0.000 1.068 47 E HN 0.410 nan 8.360 nan 0.000 0.401 48 K N 1.526 121.919 120.400 -0.012 0.000 2.597 48 K HA 0.397 4.717 4.320 0.000 0.000 0.282 48 K C -1.107 175.473 176.600 -0.034 0.000 0.975 48 K CA -1.084 55.202 56.287 -0.002 0.000 0.867 48 K CB 1.311 33.799 32.500 -0.019 0.000 1.465 48 K HN 0.067 nan 8.250 nan 0.000 0.417 49 K N 1.369 121.729 120.400 -0.067 0.000 2.270 49 K HA 0.414 4.734 4.320 0.000 0.000 0.276 49 K C -0.693 175.820 176.600 -0.145 0.000 1.023 49 K CA -0.407 55.777 56.287 -0.171 0.000 0.955 49 K CB 0.617 33.004 32.500 -0.190 0.000 0.975 49 K HN 0.388 nan 8.250 nan 0.000 0.471 50 L N 2.360 123.468 121.223 -0.193 0.000 2.464 50 L HA 0.331 4.671 4.340 0.000 0.000 0.266 50 L C -0.889 175.851 176.870 -0.216 0.000 0.965 50 L CA -1.221 53.515 54.840 -0.173 0.000 0.833 50 L CB 2.217 44.178 42.059 -0.163 0.000 1.296 50 L HN 0.293 nan 8.230 nan 0.000 0.405 51 V N 4.264 124.077 119.914 -0.168 0.000 2.432 51 V HA 0.173 4.293 4.120 0.000 0.000 0.271 51 V C 1.035 177.018 176.094 -0.184 0.000 1.046 51 V CA -0.104 62.093 62.300 -0.171 0.000 0.945 51 V CB 1.307 33.061 31.823 -0.114 0.000 0.992 51 V HN 0.729 nan 8.190 nan 0.000 0.471 52 I N 0.562 120.977 120.570 -0.258 0.000 3.968 52 I HA 0.394 4.564 4.170 0.000 0.000 0.328 52 I C 0.185 176.226 176.117 -0.126 0.000 1.290 52 I CA -0.059 61.095 61.300 -0.243 0.000 1.163 52 I CB 0.450 38.156 38.000 -0.491 0.000 1.024 52 I HN 0.656 nan 8.210 nan 0.000 0.413 53 D N -0.194 120.153 120.400 -0.088 0.000 2.610 53 D HA 0.293 4.933 4.640 0.000 0.000 0.271 53 D C 0.428 176.724 176.300 -0.006 0.000 1.174 53 D CA -0.930 53.075 54.000 0.009 0.000 0.949 53 D CB 0.858 41.737 40.800 0.132 0.000 1.430 53 D HN -0.148 nan 8.370 nan 0.000 0.467 54 R N -0.697 119.808 120.500 0.008 0.000 2.285 54 R HA -0.007 4.333 4.340 0.000 0.000 0.213 54 R C 0.256 176.562 176.300 0.010 0.000 1.068 54 R CA 0.852 56.952 56.100 0.000 0.000 1.004 54 R CB -0.044 30.257 30.300 0.002 0.000 0.873 54 R HN 0.444 nan 8.270 nan 0.000 0.467 55 E N -0.547 119.671 120.200 0.030 0.000 2.489 55 E HA 0.094 4.444 4.350 0.000 0.000 0.193 55 E C 0.929 177.544 176.600 0.025 0.000 1.057 55 E CA 0.461 56.884 56.400 0.040 0.000 0.866 55 E CB 0.620 30.369 29.700 0.083 0.000 0.916 55 E HN 0.422 nan 8.360 nan 0.000 0.500 56 G N 0.563 109.361 108.800 -0.004 0.000 2.148 56 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 56 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 56 G C 0.430 175.300 174.900 -0.050 0.000 0.981 56 G CA 0.423 45.506 45.100 -0.029 0.000 0.670 56 G HN 0.278 nan 8.290 nan 0.000 0.528 57 T N 1.456 115.980 114.554 -0.051 0.000 2.871 57 T HA 0.428 4.778 4.350 0.000 0.000 0.296 57 T C 0.464 175.035 174.700 -0.216 0.000 0.998 57 T CA 1.080 63.109 62.100 -0.118 0.000 1.162 57 T CB 0.723 69.468 68.868 -0.205 0.000 0.947 57 T HN 0.806 nan 8.240 nan 0.000 0.536 58 E N 3.339 123.415 120.200 -0.207 0.000 2.256 58 E HA 0.719 5.069 4.350 0.000 0.000 0.267 58 E C -0.444 175.984 176.600 -0.288 0.000 0.892 58 E CA -1.123 55.126 56.400 -0.251 0.000 0.775 58 E CB 1.632 31.214 29.700 -0.197 0.000 1.207 58 E HN 0.675 nan 8.360 nan 0.000 0.420 59 I N -1.941 118.420 120.570 -0.349 0.000 3.206 59 I HA 0.460 4.630 4.170 0.000 0.000 0.313 59 I C -0.577 175.346 176.117 -0.325 0.000 1.103 59 I CA -1.306 59.805 61.300 -0.315 0.000 0.985 59 I CB 2.290 40.036 38.000 -0.423 0.000 1.240 59 I HN 0.528 nan 8.210 nan 0.000 0.464 60 H N 2.678 121.697 119.070 -0.084 0.000 2.821 60 H HA 0.523 5.079 4.556 0.000 0.000 0.262 60 H C -0.070 175.182 175.328 -0.127 0.000 1.402 60 H CA -0.278 55.729 56.048 -0.068 0.000 1.293 60 H CB 0.895 30.654 29.762 -0.005 0.000 1.533 60 H HN 0.761 nan 8.280 nan 0.000 0.528 61 A N 3.701 126.476 122.820 -0.074 0.000 2.351 61 A HA 0.420 4.740 4.320 0.000 0.000 0.257 61 A C 0.391 177.906 177.584 -0.116 0.000 1.087 61 A CA -0.291 51.692 52.037 -0.090 0.000 0.798 61 A CB 0.455 19.408 19.000 -0.078 0.000 1.033 61 A HN 0.677 nan 8.150 nan 0.000 0.488 62 M N 2.565 122.066 119.600 -0.166 0.000 2.078 62 M HA 0.333 4.813 4.480 0.000 0.000 0.320 62 M C -0.046 176.101 176.300 -0.255 0.000 0.969 62 M CA -0.221 54.921 55.300 -0.263 0.000 0.929 62 M CB 1.791 34.170 32.600 -0.368 0.000 1.504 62 M HN 0.900 nan 8.290 nan 0.000 0.419 63 T N -0.528 113.867 114.554 -0.265 0.000 2.930 63 T HA 0.717 5.067 4.350 0.000 0.000 0.290 63 T C -0.870 173.664 174.700 -0.277 0.000 1.052 63 T CA -0.639 61.344 62.100 -0.195 0.000 1.017 63 T CB 1.462 70.304 68.868 -0.044 0.000 1.137 63 T HN 0.272 nan 8.240 nan 0.000 0.511 64 F N 2.002 121.965 119.950 0.023 0.000 2.361 64 F HA 0.487 5.014 4.527 0.000 0.000 0.364 64 F C 0.940 176.780 175.800 0.067 0.000 1.117 64 F CA -0.675 57.354 58.000 0.049 0.000 1.071 64 F CB 0.601 39.688 39.000 0.144 0.000 1.188 64 F HN 0.774 nan 8.300 nan 0.000 0.464 65 N N 2.352 121.179 118.700 0.212 0.000 2.776 65 N HA -0.192 4.548 4.740 0.000 0.000 0.250 65 N C 1.075 176.654 175.510 0.115 0.000 1.112 65 N CA 1.246 54.390 53.050 0.157 0.000 0.733 65 N CB -1.110 37.489 38.487 0.186 0.000 1.097 65 N HN 1.071 nan 8.380 nan 0.000 0.558 66 G N -2.249 106.596 108.800 0.075 0.000 2.189 66 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 66 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 66 G C 0.103 175.038 174.900 0.058 0.000 0.975 66 G CA 1.360 46.489 45.100 0.049 0.000 0.644 66 G HN 1.554 nan 8.290 nan 0.000 0.537 67 S N -1.577 114.178 115.700 0.092 0.000 2.638 67 S HA 0.822 5.292 4.470 0.000 0.000 0.302 67 S C -0.738 173.919 174.600 0.095 0.000 1.096 67 S CA -0.397 57.857 58.200 0.090 0.000 0.953 67 S CB 3.128 66.395 63.200 0.113 0.000 1.107 67 S HN 1.029 nan 8.310 nan 0.000 0.503 68 V N 3.262 123.218 119.914 0.070 0.000 2.409 68 V HA 0.525 4.645 4.120 0.000 0.000 0.290 68 V C -2.149 173.948 176.094 0.006 0.000 1.017 68 V CA -1.680 60.657 62.300 0.062 0.000 0.841 68 V CB 1.494 33.376 31.823 0.099 0.000 1.003 68 V HN 0.874 nan 8.190 nan 0.000 0.426 69 P HA 0.257 nan 4.420 nan 0.000 0.279 69 P C 0.311 177.699 177.300 0.147 0.000 1.282 69 P CA -0.027 63.090 63.100 0.030 0.000 0.788 69 P CB 1.049 32.719 31.700 -0.049 0.000 1.139 70 G N 0.120 109.057 108.800 0.228 0.000 2.606 70 G HA2 0.319 4.280 3.960 0.000 0.000 0.252 70 G HA3 0.319 4.280 3.960 0.000 0.000 0.252 70 G C -2.254 172.856 174.900 0.350 0.000 1.206 70 G CA -1.072 44.237 45.100 0.348 0.000 0.861 70 G HN 0.428 nan 8.290 nan 0.000 0.561 71 P HA 0.087 nan 4.420 nan 0.000 0.270 71 P C -0.428 177.037 177.300 0.276 0.000 1.223 71 P CA -0.479 62.816 63.100 0.326 0.000 0.785 71 P CB 1.141 33.009 31.700 0.279 0.000 0.923 72 L N 2.976 124.308 121.223 0.180 0.000 2.319 72 L HA 0.280 4.620 4.340 0.000 0.000 0.280 72 L C 0.140 177.065 176.870 0.091 0.000 1.099 72 L CA 0.098 54.893 54.840 -0.076 0.000 0.828 72 L CB -0.149 41.759 42.059 -0.252 0.000 1.150 72 L HN 0.297 nan 8.230 nan 0.000 0.442 73 M N 5.154 124.780 119.600 0.045 0.000 2.264 73 M HA 0.507 4.987 4.480 0.000 0.000 0.352 73 M C -0.935 175.419 176.300 0.091 0.000 1.173 73 M CA -0.605 54.713 55.300 0.030 0.000 1.075 73 M CB 1.753 34.049 32.600 -0.507 0.000 1.621 73 M HN 0.306 nan 8.290 nan 0.000 0.457 74 V N 4.009 124.142 119.914 0.364 0.000 2.531 74 V HA 0.761 4.881 4.120 0.000 0.000 0.301 74 V C -0.333 175.885 176.094 0.205 0.000 1.034 74 V CA -0.701 61.628 62.300 0.048 0.000 0.865 74 V CB 1.723 33.257 31.823 -0.482 0.000 0.995 74 V HN 0.783 nan 8.190 nan 0.000 0.424 75 V N 1.784 121.730 119.914 0.052 0.000 3.103 75 V HA 0.733 4.853 4.120 0.000 0.000 0.311 75 V C -1.164 174.869 176.094 -0.102 0.000 1.322 75 V CA -0.897 61.446 62.300 0.072 0.000 1.063 75 V CB 2.304 34.189 31.823 0.104 0.000 1.090 75 V HN 0.823 nan 8.190 nan 0.000 0.462 76 H N -0.181 118.923 119.070 0.056 0.000 2.573 76 H HA 0.573 5.129 4.556 0.000 0.000 0.351 76 H C -0.236 175.104 175.328 0.019 0.000 1.163 76 H CA -0.021 56.055 56.048 0.046 0.000 1.205 76 H CB 1.562 31.345 29.762 0.035 0.000 1.605 76 H HN 0.977 nan 8.280 nan 0.000 0.525 77 E N 1.319 121.608 120.200 0.150 0.000 2.558 77 E HA -0.191 4.159 4.350 0.000 0.000 0.255 77 E C -0.372 176.242 176.600 0.024 0.000 0.968 77 E CA 0.771 57.218 56.400 0.078 0.000 0.939 77 E CB -0.139 29.616 29.700 0.093 0.000 0.921 77 E HN 0.850 nan 8.360 nan 0.000 0.477 78 N N 1.979 120.644 118.700 -0.058 0.000 2.979 78 N HA -0.159 4.581 4.740 0.000 0.000 0.234 78 N C -1.122 174.253 175.510 -0.224 0.000 0.938 78 N CA 0.683 53.644 53.050 -0.148 0.000 0.961 78 N CB -0.534 37.910 38.487 -0.073 0.000 1.089 78 N HN 0.550 nan 8.380 nan 0.000 0.576 79 D N -0.289 120.022 120.400 -0.150 0.000 2.354 79 D HA 0.216 4.856 4.640 0.000 0.000 0.247 79 D C -0.208 175.911 176.300 -0.301 0.000 1.138 79 D CA 0.390 54.329 54.000 -0.102 0.000 0.958 79 D CB 0.406 41.206 40.800 -0.000 0.000 1.144 79 D HN 0.054 nan 8.370 nan 0.000 0.458 80 Y N -0.159 120.052 120.300 -0.148 0.000 2.331 80 Y HA 0.299 4.849 4.550 0.000 0.000 0.338 80 Y C 0.230 175.930 175.900 -0.332 0.000 0.976 80 Y CA -0.795 57.156 58.100 -0.247 0.000 1.137 80 Y CB 1.305 39.664 38.460 -0.169 0.000 1.172 80 Y HN -0.075 nan 8.280 nan 0.000 0.478 81 V N 3.857 123.438 119.914 -0.555 0.000 2.461 81 V HA 0.175 4.295 4.120 0.000 0.000 0.275 81 V C -0.100 175.753 176.094 -0.401 0.000 1.047 81 V CA -0.598 61.364 62.300 -0.564 0.000 0.955 81 V CB 1.182 32.259 31.823 -1.243 0.000 0.988 81 V HN 0.737 nan 8.190 nan 0.000 0.471 82 E N 4.451 124.585 120.200 -0.110 0.000 2.186 82 E HA 0.482 4.832 4.350 0.000 0.000 0.255 82 E C -1.425 175.202 176.600 0.044 0.000 0.881 82 E CA -0.720 55.647 56.400 -0.054 0.000 0.752 82 E CB 1.493 31.166 29.700 -0.044 0.000 1.176 82 E HN 0.581 nan 8.360 nan 0.000 0.421 83 L N 4.492 125.735 121.223 0.035 0.000 2.296 83 L HA 0.478 4.818 4.340 0.000 0.000 0.286 83 L C -0.799 176.122 176.870 0.087 0.000 1.023 83 L CA -0.438 54.459 54.840 0.095 0.000 0.812 83 L CB 1.297 43.413 42.059 0.095 0.000 1.223 83 L HN 0.467 nan 8.230 nan 0.000 0.421 84 R N 4.823 125.376 120.500 0.088 0.000 2.215 84 R HA 0.509 4.849 4.340 0.000 0.000 0.336 84 R C -1.501 174.852 176.300 0.088 0.000 0.996 84 R CA -0.679 55.465 56.100 0.074 0.000 0.847 84 R CB 0.744 31.077 30.300 0.056 0.000 1.127 84 R HN 0.687 nan 8.270 nan 0.000 0.465 85 L N 6.952 128.233 121.223 0.097 0.000 2.257 85 L HA 0.458 4.798 4.340 0.000 0.000 0.290 85 L C -0.997 175.936 176.870 0.105 0.000 1.044 85 L CA -0.233 54.679 54.840 0.119 0.000 0.810 85 L CB 1.139 43.285 42.059 0.145 0.000 1.193 85 L HN 0.626 nan 8.230 nan 0.000 0.425 86 I N 4.762 125.393 120.570 0.101 0.000 2.354 86 I HA 0.341 4.511 4.170 0.000 0.000 0.292 86 I C -0.267 175.897 176.117 0.077 0.000 0.989 86 I CA -0.554 60.794 61.300 0.080 0.000 1.188 86 I CB 1.495 39.535 38.000 0.066 0.000 1.342 86 I HN 0.555 nan 8.210 nan 0.000 0.457 87 N N 8.323 127.069 118.700 0.077 0.000 2.706 87 N HA 0.401 5.141 4.740 0.000 0.000 0.240 87 N C -2.733 172.816 175.510 0.065 0.000 1.039 87 N CA -2.177 50.922 53.050 0.082 0.000 0.888 87 N CB 1.095 39.656 38.487 0.124 0.000 1.128 87 N HN 0.138 nan 8.380 nan 0.000 0.512 88 P HA 0.023 nan 4.420 nan 0.000 0.267 88 P C 0.174 177.499 177.300 0.042 0.000 1.200 88 P CA -0.018 63.107 63.100 0.041 0.000 0.772 88 P CB 0.606 32.325 31.700 0.032 0.000 0.855 89 D N -0.083 120.338 120.400 0.035 0.000 2.392 89 D HA -0.112 4.528 4.640 0.000 0.000 0.228 89 D C 0.877 177.195 176.300 0.030 0.000 1.003 89 D CA 0.924 54.943 54.000 0.032 0.000 0.917 89 D CB -1.133 39.683 40.800 0.026 0.000 0.890 89 D HN 0.341 nan 8.370 nan 0.000 0.532 90 T N -3.702 110.870 114.554 0.030 0.000 3.100 90 T HA 0.033 4.383 4.350 0.000 0.000 0.253 90 T C 0.845 175.564 174.700 0.032 0.000 1.118 90 T CA -0.382 61.735 62.100 0.028 0.000 1.058 90 T CB -0.075 68.808 68.868 0.025 0.000 0.953 90 T HN -0.046 nan 8.240 nan 0.000 0.515 91 N N 1.958 120.683 118.700 0.042 0.000 2.434 91 N HA 0.313 5.053 4.740 0.000 0.000 0.266 91 N C 1.257 176.797 175.510 0.051 0.000 1.223 91 N CA 0.343 53.427 53.050 0.057 0.000 0.972 91 N CB 1.572 40.117 38.487 0.098 0.000 1.207 91 N HN 0.431 nan 8.380 nan 0.000 0.525 92 T N -3.079 111.504 114.554 0.049 0.000 2.959 92 T HA 0.344 4.694 4.350 0.000 0.000 0.254 92 T C 0.733 175.434 174.700 0.002 0.000 1.003 92 T CA 0.019 62.133 62.100 0.023 0.000 0.950 92 T CB 0.083 68.958 68.868 0.013 0.000 1.090 92 T HN 0.204 nan 8.240 nan 0.000 0.503 93 L N 1.270 122.483 121.223 -0.016 0.000 2.332 93 L HA 0.658 4.998 4.340 0.000 0.000 0.269 93 L C -0.336 176.345 176.870 -0.315 0.000 1.016 93 L CA -1.531 53.219 54.840 -0.151 0.000 0.809 93 L CB 1.974 43.898 42.059 -0.226 0.000 1.280 93 L HN 0.144 nan 8.230 nan 0.000 0.447 94 L N 0.768 121.808 121.223 -0.304 0.000 2.350 94 L HA 0.439 4.779 4.340 0.000 0.000 0.275 94 L C -0.718 175.858 176.870 -0.491 0.000 1.099 94 L CA -0.049 54.639 54.840 -0.253 0.000 0.808 94 L CB 0.447 42.432 42.059 -0.123 0.000 1.149 94 L HN 0.528 nan 8.230 nan 0.000 0.442 95 H N 2.805 121.891 119.070 0.027 0.000 2.960 95 H HA 0.601 5.157 4.556 0.000 0.000 0.338 95 H C -1.046 174.296 175.328 0.025 0.000 1.261 95 H CA -0.801 55.255 56.048 0.013 0.000 1.136 95 H CB 2.007 31.776 29.762 0.012 0.000 1.875 95 H HN 0.789 nan 8.280 nan 0.000 0.550 96 N N 0.139 118.958 118.700 0.199 0.000 3.387 96 N HA 0.316 5.056 4.740 0.000 0.000 0.294 96 N C -1.637 173.995 175.510 0.204 0.000 1.519 96 N CA -0.649 52.494 53.050 0.155 0.000 0.875 96 N CB 1.771 40.304 38.487 0.077 0.000 1.657 96 N HN 0.642 nan 8.380 nan 0.000 0.527 97 I N -0.634 120.004 120.570 0.113 0.000 2.752 97 I HA 0.407 4.577 4.170 0.000 0.000 0.295 97 I C -1.884 174.158 176.117 -0.124 0.000 1.219 97 I CA -0.486 60.815 61.300 0.003 0.000 1.030 97 I CB 2.036 39.948 38.000 -0.147 0.000 1.259 97 I HN 0.679 nan 8.210 nan 0.000 0.423 98 D N 6.566 126.788 120.400 -0.296 0.000 2.481 98 D HA 0.362 5.002 4.640 0.000 0.000 0.246 98 D C -1.682 174.386 176.300 -0.388 0.000 1.109 98 D CA -0.044 53.783 54.000 -0.288 0.000 0.845 98 D CB 0.916 41.510 40.800 -0.345 0.000 1.160 98 D HN 0.195 nan 8.370 nan 0.000 0.534 99 F N 2.791 122.594 119.950 -0.245 0.000 2.391 99 F HA 0.275 4.803 4.527 0.000 0.000 0.359 99 F C 1.753 177.446 175.800 -0.179 0.000 1.122 99 F CA -0.470 57.364 58.000 -0.276 0.000 1.120 99 F CB 1.246 39.887 39.000 -0.598 0.000 1.142 99 F HN 0.552 nan 8.300 nan 0.000 0.483 100 H N 1.926 120.995 119.070 -0.002 0.000 2.521 100 H HA -0.061 4.495 4.556 0.000 0.000 0.286 100 H C 1.783 177.029 175.328 -0.137 0.000 1.034 100 H CA 0.563 56.634 56.048 0.038 0.000 1.278 100 H CB 0.500 30.397 29.762 0.225 0.000 1.386 100 H HN 0.737 nan 8.280 nan 0.000 0.567 101 A N 0.920 123.535 122.820 -0.341 0.000 2.169 101 A HA 0.322 4.642 4.320 0.000 0.000 0.212 101 A C 1.348 178.533 177.584 -0.666 0.000 1.153 101 A CA 0.401 51.800 52.037 -1.064 0.000 0.756 101 A CB 0.064 18.462 19.000 -1.002 0.000 0.813 101 A HN 0.299 nan 8.150 nan 0.000 0.471 102 A N -0.692 121.703 122.820 -0.708 0.000 2.264 102 A HA 0.614 4.934 4.320 0.000 0.000 0.304 102 A C -0.021 177.370 177.584 -0.321 0.000 1.100 102 A CA -0.151 51.431 52.037 -0.759 0.000 0.839 102 A CB 0.391 18.597 19.000 -1.324 0.000 1.121 102 A HN 0.145 nan 8.150 nan 0.000 0.496 103 T N 0.695 115.135 114.554 -0.190 0.000 2.791 103 T HA 0.669 5.019 4.350 0.000 0.000 0.288 103 T C 0.085 174.751 174.700 -0.057 0.000 0.999 103 T CA 0.597 62.641 62.100 -0.092 0.000 0.952 103 T CB 0.846 69.686 68.868 -0.047 0.000 0.938 103 T HN 2.158 nan 8.240 nan 0.000 0.444 104 G N 1.996 110.767 108.800 -0.048 0.000 2.587 104 G HA2 0.413 4.374 3.960 0.000 0.000 0.686 104 G HA3 0.413 4.374 3.960 0.000 0.000 0.686 104 G C 0.152 175.039 174.900 -0.021 0.000 1.236 104 G CA -0.338 44.749 45.100 -0.023 0.000 0.820 104 G HN 1.732 nan 8.290 nan 0.000 0.645 105 A N -0.332 122.485 122.820 -0.005 0.000 2.511 105 A HA 0.096 4.417 4.320 0.000 0.000 0.297 105 A C 1.490 179.072 177.584 -0.002 0.000 1.476 105 A CA 1.712 53.751 52.037 0.002 0.000 0.757 105 A CB -1.825 17.183 19.000 0.012 0.000 1.072 105 A HN 2.541 nan 8.150 nan 0.000 0.413 106 L N -3.573 117.647 121.223 -0.006 0.000 3.717 106 L HA -0.279 4.061 4.340 0.000 0.000 0.414 106 L C 1.607 178.467 176.870 -0.017 0.000 1.228 106 L CA 0.774 55.612 54.840 -0.004 0.000 0.918 106 L CB -2.006 40.059 42.059 0.010 0.000 1.865 106 L HN 2.351 nan 8.230 nan 0.000 0.922 107 G N -1.719 107.056 108.800 -0.042 0.000 2.162 107 G HA2 0.012 3.972 3.960 0.000 0.000 0.260 107 G HA3 0.012 3.972 3.960 0.000 0.000 0.260 107 G C 1.135 176.002 174.900 -0.056 0.000 0.976 107 G CA 0.719 45.775 45.100 -0.074 0.000 0.655 107 G HN 1.842 nan 8.290 nan 0.000 0.533 108 G N -1.822 106.967 108.800 -0.018 0.000 2.231 108 G HA2 0.134 4.094 3.960 0.000 0.000 0.206 108 G HA3 0.134 4.094 3.960 0.000 0.000 0.206 108 G C 1.955 176.880 174.900 0.042 0.000 0.996 108 G CA 1.051 46.173 45.100 0.036 0.000 0.645 108 G HN 1.828 nan 8.290 nan 0.000 0.498 109 G N 1.095 109.903 108.800 0.014 0.000 2.442 109 G HA2 0.176 4.136 3.960 0.000 0.000 0.219 109 G HA3 0.176 4.136 3.960 0.000 0.000 0.219 109 G C 1.867 176.783 174.900 0.027 0.000 1.141 109 G CA 2.444 47.555 45.100 0.018 0.000 0.763 109 G HN 1.618 nan 8.290 nan 0.000 0.554 110 A N -0.304 122.529 122.820 0.023 0.000 2.209 110 A HA 0.385 4.705 4.320 0.000 0.000 0.212 110 A C 2.029 179.630 177.584 0.028 0.000 1.158 110 A CA 0.626 52.676 52.037 0.022 0.000 0.742 110 A CB -0.104 18.906 19.000 0.017 0.000 0.790 110 A HN 0.379 nan 8.150 nan 0.000 0.472 111 L N -1.168 120.078 121.223 0.038 0.000 2.858 111 L HA 0.097 4.437 4.340 0.000 0.000 0.251 111 L C 1.433 178.337 176.870 0.056 0.000 1.149 111 L CA 0.888 55.755 54.840 0.045 0.000 0.955 111 L CB 0.480 42.569 42.059 0.049 0.000 1.289 111 L HN 0.408 nan 8.230 nan 0.000 0.542 112 T N -4.394 110.198 114.554 0.064 0.000 3.228 112 T HA 0.206 4.556 4.350 0.000 0.000 0.278 112 T C 0.480 175.226 174.700 0.077 0.000 1.014 112 T CA -0.413 61.735 62.100 0.080 0.000 0.904 112 T CB 0.008 68.939 68.868 0.106 0.000 1.110 112 T HN 0.092 nan 8.240 nan 0.000 0.541 113 Q N 2.034 121.867 119.800 0.055 0.000 2.271 113 Q HA 0.424 4.764 4.340 0.000 0.000 0.273 113 Q C -0.361 175.669 176.000 0.050 0.000 1.051 113 Q CA -0.323 55.507 55.803 0.044 0.000 0.901 113 Q CB 1.032 29.784 28.738 0.022 0.000 1.174 113 Q HN 0.546 nan 8.270 nan 0.000 0.385 114 V N 0.282 120.233 119.914 0.062 0.000 2.623 114 V HA 0.475 4.595 4.120 0.000 0.000 0.304 114 V C -0.549 175.579 176.094 0.057 0.000 1.054 114 V CA -1.240 61.099 62.300 0.065 0.000 0.882 114 V CB 1.775 33.651 31.823 0.088 0.000 1.002 114 V HN 0.609 nan 8.190 nan 0.000 0.424 115 N N 3.425 122.147 118.700 0.037 0.000 2.408 115 N HA 0.502 5.242 4.740 0.000 0.000 0.260 115 N C -2.735 172.803 175.510 0.046 0.000 1.242 115 N CA -1.466 51.599 53.050 0.024 0.000 0.959 115 N CB 1.089 39.584 38.487 0.012 0.000 1.201 115 N HN 0.448 nan 8.380 nan 0.000 0.511 116 P HA 0.063 nan 4.420 nan 0.000 0.265 116 P C 0.619 177.943 177.300 0.041 0.000 1.193 116 P CA 0.819 63.950 63.100 0.053 0.000 0.765 116 P CB 0.305 32.031 31.700 0.043 0.000 0.823 117 G N 1.358 110.184 108.800 0.043 0.000 2.175 117 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 117 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 117 G C -0.039 174.882 174.900 0.036 0.000 0.982 117 G CA -0.249 44.871 45.100 0.035 0.000 0.641 117 G HN 0.544 nan 8.290 nan 0.000 0.527 118 E N 0.018 120.244 120.200 0.043 0.000 2.339 118 E HA 0.656 5.006 4.350 0.000 0.000 0.262 118 E C -0.047 176.585 176.600 0.053 0.000 0.934 118 E CA -0.580 55.846 56.400 0.043 0.000 0.802 118 E CB 1.559 31.284 29.700 0.042 0.000 1.275 118 E HN 0.579 nan 8.360 nan 0.000 0.427 119 E N -0.278 119.953 120.200 0.051 0.000 2.449 119 E HA 0.629 4.979 4.350 0.000 0.000 0.278 119 E C -1.320 175.314 176.600 0.057 0.000 0.992 119 E CA -0.816 55.619 56.400 0.059 0.000 0.807 119 E CB 2.453 32.184 29.700 0.052 0.000 1.350 119 E HN 0.332 nan 8.360 nan 0.000 0.462 120 T N -0.104 114.489 114.554 0.065 0.000 2.889 120 T HA 0.457 4.807 4.350 0.000 0.000 0.315 120 T C -1.571 173.168 174.700 0.066 0.000 1.291 120 T CA -0.414 61.724 62.100 0.062 0.000 1.028 120 T CB 2.077 70.987 68.868 0.070 0.000 1.235 120 T HN 0.468 nan 8.240 nan 0.000 0.491 121 T N 3.690 118.277 114.554 0.056 0.000 2.815 121 T HA 0.626 4.976 4.350 0.000 0.000 0.289 121 T C -1.081 173.654 174.700 0.058 0.000 1.000 121 T CA -0.462 61.670 62.100 0.053 0.000 0.958 121 T CB 0.973 69.861 68.868 0.033 0.000 0.944 121 T HN 0.539 nan 8.240 nan 0.000 0.442 122 L N 3.436 124.705 121.223 0.075 0.000 2.334 122 L HA 0.784 5.124 4.340 0.000 0.000 0.276 122 L C -0.337 176.569 176.870 0.061 0.000 1.014 122 L CA -0.604 54.291 54.840 0.091 0.000 0.815 122 L CB 1.431 43.580 42.059 0.150 0.000 1.268 122 L HN 0.570 nan 8.230 nan 0.000 0.428 123 R N 4.264 124.802 120.500 0.064 0.000 2.575 123 R HA 0.701 5.041 4.340 0.000 0.000 0.293 123 R C -1.911 174.449 176.300 0.101 0.000 0.983 123 R CA -0.557 55.546 56.100 0.005 0.000 0.887 123 R CB 1.333 31.632 30.300 -0.002 0.000 1.184 123 R HN 0.666 nan 8.270 nan 0.000 0.445 124 F N 0.608 120.528 119.950 -0.049 0.000 2.631 124 F HA 0.478 5.005 4.527 0.000 0.000 0.308 124 F C -1.454 174.282 175.800 -0.107 0.000 1.097 124 F CA -1.225 56.733 58.000 -0.070 0.000 0.952 124 F CB 1.345 40.247 39.000 -0.164 0.000 1.307 124 F HN 0.312 nan 8.300 nan 0.000 0.450 125 K N 2.310 122.712 120.400 0.004 0.000 2.258 125 K HA 0.687 5.007 4.320 0.000 0.000 0.284 125 K C -0.296 176.238 176.600 -0.110 0.000 1.051 125 K CA -0.478 55.595 56.287 -0.357 0.000 0.923 125 K CB 1.231 33.460 32.500 -0.452 0.000 1.046 125 K HN 0.944 nan 8.250 nan 0.000 0.474 126 A N 3.999 126.685 122.820 -0.223 0.000 2.990 126 A HA 0.057 4.377 4.320 0.000 0.000 0.282 126 A C 1.075 178.607 177.584 -0.087 0.000 1.688 126 A CA -0.252 51.742 52.037 -0.071 0.000 1.391 126 A CB -0.716 18.224 19.000 -0.101 0.000 1.112 126 A HN 0.927 nan 8.150 nan 0.000 0.588 127 T N -1.344 113.168 114.554 -0.070 0.000 3.035 127 T HA 0.059 4.409 4.350 0.000 0.000 0.268 127 T C 0.622 175.327 174.700 0.007 0.000 1.109 127 T CA 0.906 62.978 62.100 -0.046 0.000 1.119 127 T CB -0.228 68.617 68.868 -0.039 0.000 0.900 127 T HN 0.523 nan 8.240 nan 0.000 0.503 128 K N 2.561 122.978 120.400 0.029 0.000 2.376 128 K HA 0.446 4.766 4.320 0.000 0.000 0.257 128 K C -3.010 173.747 176.600 0.262 0.000 0.939 128 K CA -2.508 53.865 56.287 0.143 0.000 0.809 128 K CB 2.251 34.877 32.500 0.210 0.000 1.121 128 K HN 0.078 nan 8.250 nan 0.000 0.425 129 P HA 0.270 nan 4.420 nan 0.000 0.279 129 P C -0.134 177.200 177.300 0.057 0.000 1.239 129 P CA 0.118 63.364 63.100 0.244 0.000 0.789 129 P CB 1.471 33.313 31.700 0.237 0.000 0.933 130 G N 0.943 109.679 108.800 -0.108 0.000 2.369 130 G HA2 0.266 4.226 3.960 0.000 0.000 0.295 130 G HA3 0.266 4.226 3.960 0.000 0.000 0.295 130 G C -1.135 173.385 174.900 -0.633 0.000 1.298 130 G CA -0.305 44.108 45.100 -1.147 0.000 0.940 130 G HN 0.522 nan 8.290 nan 0.000 0.536 131 V N -2.017 117.410 119.914 -0.811 0.000 2.472 131 V HA 0.931 5.051 4.120 0.000 0.000 0.290 131 V C -0.488 175.337 176.094 -0.448 0.000 1.037 131 V CA -0.988 61.121 62.300 -0.319 0.000 0.908 131 V CB 0.882 32.598 31.823 -0.179 0.000 0.985 131 V HN 0.853 nan 8.190 nan 0.000 0.454 132 F N 1.799 121.720 119.950 -0.048 0.000 2.588 132 F HA 0.733 5.260 4.527 0.000 0.000 0.314 132 F C 0.079 175.861 175.800 -0.030 0.000 1.069 132 F CA -1.115 56.895 58.000 0.015 0.000 0.931 132 F CB 2.101 41.149 39.000 0.081 0.000 1.260 132 F HN 0.393 nan 8.300 nan 0.000 0.465 133 V N 2.105 122.089 119.914 0.117 0.000 2.607 133 V HA 0.300 4.420 4.120 0.000 0.000 0.289 133 V C -0.950 174.971 176.094 -0.288 0.000 1.053 133 V CA -0.516 61.686 62.300 -0.163 0.000 0.996 133 V CB 1.035 32.709 31.823 -0.248 0.000 0.995 133 V HN 0.639 nan 8.190 nan 0.000 0.476 134 Y N 2.990 123.105 120.300 -0.309 0.000 2.477 134 Y HA 0.885 5.435 4.550 0.000 0.000 0.347 134 Y C -0.643 175.054 175.900 -0.338 0.000 0.981 134 Y CA -1.576 56.196 58.100 -0.547 0.000 1.033 134 Y CB 1.311 39.229 38.460 -0.904 0.000 1.245 134 Y HN 0.878 nan 8.280 nan 0.000 0.455 135 H N 0.430 119.467 119.070 -0.055 0.000 3.003 135 H HA 0.499 5.056 4.556 0.000 0.000 0.327 135 H C -1.495 173.971 175.328 0.231 0.000 1.353 135 H CA -1.525 54.612 56.048 0.149 0.000 1.142 135 H CB 0.748 30.535 29.762 0.042 0.000 1.864 135 H HN 1.116 nan 8.280 nan 0.000 0.529 136 C N 1.742 121.355 119.300 0.522 0.000 2.652 136 C HA 0.769 5.229 4.460 0.000 0.000 0.412 136 C C 0.740 175.931 174.990 0.335 0.000 1.294 136 C CA 0.676 59.908 59.018 0.357 0.000 2.127 136 C CB -1.024 26.874 27.740 0.262 0.000 2.691 136 C HN 0.995 nan 8.230 nan 0.000 0.615 137 A N 6.381 129.293 122.820 0.155 0.000 3.422 137 A HA 0.519 4.839 4.320 0.000 0.000 0.271 137 A C -2.888 174.700 177.584 0.006 0.000 1.104 137 A CA -0.680 51.436 52.037 0.133 0.000 0.899 137 A CB 0.142 19.251 19.000 0.182 0.000 1.309 137 A HN 0.723 nan 8.150 nan 0.000 0.580 138 P HA 0.257 nan 4.420 nan 0.000 0.276 138 P C -0.032 177.230 177.300 -0.064 0.000 1.235 138 P CA 0.014 63.017 63.100 -0.161 0.000 0.772 138 P CB 0.676 32.134 31.700 -0.403 0.000 0.871 139 E N 2.333 122.516 120.200 -0.028 0.000 2.558 139 E HA 0.184 4.534 4.350 0.000 0.000 0.255 139 E C 1.323 177.929 176.600 0.011 0.000 0.968 139 E CA 1.517 57.919 56.400 0.002 0.000 0.939 139 E CB -0.583 29.118 29.700 0.002 0.000 0.921 139 E HN 0.742 nan 8.360 nan 0.000 0.477 140 G N 3.906 112.730 108.800 0.040 0.000 2.205 140 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 140 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 140 G C 0.547 175.521 174.900 0.124 0.000 0.980 140 G CA 0.509 45.646 45.100 0.062 0.000 0.632 140 G HN 0.570 nan 8.290 nan 0.000 0.533 141 M N 0.449 120.132 119.600 0.137 0.000 2.848 141 M HA 0.374 4.854 4.480 0.000 0.000 0.420 141 M C 1.657 178.135 176.300 0.296 0.000 1.304 141 M CA -0.040 55.445 55.300 0.308 0.000 0.844 141 M CB 1.188 34.010 32.600 0.370 0.000 1.451 141 M HN 0.034 nan 8.290 nan 0.000 0.511 142 V N 1.739 121.761 119.914 0.180 0.000 2.220 142 V HA -0.175 3.945 4.120 0.000 0.000 0.246 142 V C -0.599 175.614 176.094 0.198 0.000 1.049 142 V CA 2.158 64.555 62.300 0.162 0.000 1.003 142 V CB -1.660 30.241 31.823 0.130 0.000 0.634 142 V HN 0.360 nan 8.190 nan 0.000 0.444 143 P HA -0.217 nan 4.420 nan 0.000 0.218 143 P C 1.481 178.925 177.300 0.241 0.000 1.148 143 P CA 1.896 65.077 63.100 0.134 0.000 0.822 143 P CB -0.198 31.537 31.700 0.058 0.000 0.784 144 W N 1.388 122.773 121.300 0.143 0.000 2.355 144 W HA -0.158 4.502 4.660 0.000 0.000 0.309 144 W C 2.485 179.120 176.519 0.193 0.000 1.206 144 W CA 1.564 59.012 57.345 0.171 0.000 1.284 144 W CB -1.353 28.288 29.460 0.302 0.000 1.145 144 W HN 0.084 nan 8.180 nan 0.000 0.502 145 H N -1.243 117.841 119.070 0.023 0.000 2.357 145 H HA -0.128 4.428 4.556 0.000 0.000 0.301 145 H C 2.200 177.498 175.328 -0.050 0.000 1.082 145 H CA 2.007 57.967 56.048 -0.147 0.000 1.342 145 H CB -0.444 29.303 29.762 -0.025 0.000 1.389 145 H HN -0.011 nan 8.280 nan 0.000 0.511 146 V N 0.997 121.005 119.914 0.156 0.000 2.295 146 V HA -0.224 3.896 4.120 0.000 0.000 0.246 146 V C 2.623 178.751 176.094 0.056 0.000 1.049 146 V CA 2.265 64.610 62.300 0.075 0.000 1.024 146 V CB -0.773 31.033 31.823 -0.028 0.000 0.648 146 V HN 0.612 nan 8.190 nan 0.000 0.447 147 T N -3.412 111.204 114.554 0.103 0.000 3.160 147 T HA 0.002 4.352 4.350 0.000 0.000 0.257 147 T C 1.437 176.295 174.700 0.262 0.000 1.147 147 T CA 0.991 63.193 62.100 0.170 0.000 1.064 147 T CB -0.019 69.026 68.868 0.294 0.000 0.949 147 T HN 0.313 nan 8.240 nan 0.000 0.526 148 S N 0.393 116.171 115.700 0.131 0.000 2.577 148 S HA 0.482 4.952 4.470 0.000 0.000 0.219 148 S C 1.673 176.375 174.600 0.170 0.000 0.962 148 S CA 0.130 58.393 58.200 0.105 0.000 0.921 148 S CB -0.067 62.982 63.200 -0.251 0.000 0.789 148 S HN 0.926 nan 8.310 nan 0.000 0.497 149 G N 1.468 110.358 108.800 0.150 0.000 2.176 149 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 149 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 149 G C 0.215 175.141 174.900 0.043 0.000 0.986 149 G CA -0.135 45.022 45.100 0.095 0.000 0.643 149 G HN 0.466 nan 8.290 nan 0.000 0.522 150 M N 1.772 121.380 119.600 0.012 0.000 3.436 150 M HA 0.339 4.820 4.480 0.000 0.000 0.240 150 M C 0.342 176.806 176.300 0.273 0.000 1.469 150 M CA 0.238 55.538 55.300 0.000 0.000 1.622 150 M CB -0.624 31.875 32.600 -0.168 0.000 1.098 150 M HN 0.594 nan 8.290 nan 0.000 0.568 151 N N -0.119 118.755 118.700 0.289 0.000 2.710 151 N HA 0.850 5.590 4.740 0.000 0.000 0.257 151 N C -0.821 174.640 175.510 -0.082 0.000 1.327 151 N CA -0.889 52.265 53.050 0.173 0.000 0.861 151 N CB 1.369 39.895 38.487 0.065 0.000 1.532 151 N HN 0.179 nan 8.380 nan 0.000 0.499 152 G N -0.841 107.531 108.800 -0.714 0.000 2.772 152 G HA2 0.905 4.866 3.960 0.000 0.000 0.284 152 G HA3 0.905 4.866 3.960 0.000 0.000 0.284 152 G C -1.779 172.477 174.900 -1.074 0.000 1.217 152 G CA -0.307 44.244 45.100 -0.915 0.000 0.831 152 G HN 1.088 nan 8.290 nan 0.000 0.523 153 A N -1.049 121.198 122.820 -0.955 0.000 2.612 153 A HA 0.771 5.092 4.320 0.000 0.000 0.293 153 A C -1.787 175.750 177.584 -0.078 0.000 1.075 153 A CA -0.408 51.356 52.037 -0.454 0.000 0.680 153 A CB 1.530 20.249 19.000 -0.469 0.000 1.279 153 A HN 1.579 nan 8.150 nan 0.000 0.411 154 I N 1.083 121.717 120.570 0.107 0.000 2.533 154 I HA 0.669 4.839 4.170 0.000 0.000 0.290 154 I C -0.880 175.318 176.117 0.134 0.000 1.056 154 I CA -0.932 60.455 61.300 0.145 0.000 1.057 154 I CB 1.602 39.766 38.000 0.273 0.000 1.240 154 I HN 0.862 nan 8.210 nan 0.000 0.423 155 M N 8.214 127.841 119.600 0.045 0.000 2.205 155 M HA 0.489 4.969 4.480 0.000 0.000 0.344 155 M C -1.746 174.611 176.300 0.095 0.000 1.085 155 M CA -0.598 54.746 55.300 0.073 0.000 1.001 155 M CB 1.382 33.973 32.600 -0.015 0.000 1.626 155 M HN 0.426 nan 8.290 nan 0.000 0.442 156 V N 7.137 127.173 119.914 0.204 0.000 2.275 156 V HA 0.318 4.438 4.120 0.000 0.000 0.272 156 V C -0.036 176.179 176.094 0.201 0.000 1.028 156 V CA -0.611 61.788 62.300 0.165 0.000 0.810 156 V CB 0.609 32.570 31.823 0.230 0.000 1.043 156 V HN 0.837 nan 8.190 nan 0.000 0.453 157 L N 6.840 128.075 121.223 0.020 0.000 2.439 157 L HA 0.328 4.668 4.340 0.000 0.000 0.269 157 L C -2.087 174.826 176.870 0.071 0.000 1.179 157 L CA -1.484 53.345 54.840 -0.018 0.000 0.828 157 L CB 0.925 42.832 42.059 -0.254 0.000 1.106 157 L HN 0.354 nan 8.230 nan 0.000 0.467 158 P HA 0.098 nan 4.420 nan 0.000 0.269 158 P C 0.028 177.416 177.300 0.145 0.000 1.215 158 P CA -0.184 62.965 63.100 0.081 0.000 0.780 158 P CB 0.539 32.235 31.700 -0.006 0.000 0.898 159 R N 0.981 121.558 120.500 0.128 0.000 2.152 159 R HA -0.136 4.204 4.340 0.000 0.000 0.232 159 R C 0.708 177.031 176.300 0.039 0.000 1.117 159 R CA 1.356 57.519 56.100 0.104 0.000 0.981 159 R CB -0.258 30.059 30.300 0.029 0.000 0.870 159 R HN 0.523 nan 8.270 nan 0.000 0.451 160 D N -0.322 120.090 120.400 0.020 0.000 2.491 160 D HA 0.161 4.801 4.640 0.000 0.000 0.228 160 D C 0.135 176.415 176.300 -0.032 0.000 1.183 160 D CA 0.484 54.475 54.000 -0.014 0.000 0.827 160 D CB 0.313 41.100 40.800 -0.022 0.000 0.989 160 D HN 0.313 nan 8.370 nan 0.000 0.494 161 G N -0.031 108.759 108.800 -0.017 0.000 2.782 161 G HA2 -0.242 3.718 3.960 0.000 0.000 0.228 161 G HA3 -0.242 3.718 3.960 0.000 0.000 0.228 161 G C -0.343 174.449 174.900 -0.179 0.000 1.372 161 G CA -0.427 44.624 45.100 -0.082 0.000 0.862 161 G HN 0.262 nan 8.290 nan 0.000 0.547 162 L N 0.303 121.378 121.223 -0.247 0.000 2.436 162 L HA 0.545 4.885 4.340 0.000 0.000 0.265 162 L C 0.547 177.305 176.870 -0.188 0.000 1.168 162 L CA -0.392 54.247 54.840 -0.336 0.000 0.815 162 L CB 0.817 42.672 42.059 -0.341 0.000 1.109 162 L HN 0.467 nan 8.230 nan 0.000 0.462 163 K N 0.974 121.316 120.400 -0.098 0.000 2.435 163 K HA 0.347 4.667 4.320 0.000 0.000 0.251 163 K C -1.033 175.529 176.600 -0.064 0.000 0.954 163 K CA -0.817 55.422 56.287 -0.081 0.000 0.820 163 K CB 2.152 34.633 32.500 -0.032 0.000 1.292 163 K HN 0.573 nan 8.250 nan 0.000 0.436 164 D N 0.027 120.291 120.400 -0.227 0.000 2.478 164 D HA -0.032 4.609 4.640 0.000 0.000 0.274 164 D C 0.957 177.201 176.300 -0.093 0.000 1.234 164 D CA -0.201 53.607 54.000 -0.321 0.000 1.069 164 D CB 0.399 40.910 40.800 -0.483 0.000 1.113 164 D HN 0.493 nan 8.370 nan 0.000 0.571 165 E N -0.057 120.121 120.200 -0.037 0.000 2.401 165 E HA -0.223 4.127 4.350 0.000 0.000 0.199 165 E C 0.491 177.089 176.600 -0.003 0.000 1.023 165 E CA 1.040 57.439 56.400 -0.002 0.000 0.859 165 E CB -0.273 29.432 29.700 0.008 0.000 0.780 165 E HN 0.530 nan 8.360 nan 0.000 0.523 166 K N -0.155 120.233 120.400 -0.019 0.000 2.399 166 K HA 0.219 4.539 4.320 0.000 0.000 0.204 166 K C 0.614 177.199 176.600 -0.025 0.000 1.023 166 K CA 0.322 56.598 56.287 -0.018 0.000 1.127 166 K CB 0.706 33.195 32.500 -0.018 0.000 0.856 166 K HN 0.250 nan 8.250 nan 0.000 0.514 167 G N 1.706 110.490 108.800 -0.028 0.000 2.153 167 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 167 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 167 G C -0.097 174.773 174.900 -0.050 0.000 0.994 167 G CA 0.157 45.241 45.100 -0.026 0.000 0.698 167 G HN 0.199 nan 8.290 nan 0.000 0.521 168 Q N -0.101 119.652 119.800 -0.078 0.000 2.214 168 Q HA 0.483 4.823 4.340 0.000 0.000 0.251 168 Q C -2.370 173.549 176.000 -0.135 0.000 0.936 168 Q CA -2.222 53.526 55.803 -0.092 0.000 0.894 168 Q CB 1.085 29.771 28.738 -0.087 0.000 1.252 168 Q HN 0.170 nan 8.270 nan 0.000 0.448 169 P HA 0.075 nan 4.420 nan 0.000 0.266 169 P C -0.691 176.484 177.300 -0.210 0.000 1.195 169 P CA 0.354 63.368 63.100 -0.143 0.000 0.768 169 P CB 0.424 32.063 31.700 -0.102 0.000 0.838 170 L N 2.926 123.999 121.223 -0.250 0.000 2.404 170 L HA 0.384 4.724 4.340 0.000 0.000 0.272 170 L C -0.326 176.466 176.870 -0.131 0.000 0.980 170 L CA -0.207 54.406 54.840 -0.379 0.000 0.836 170 L CB 1.968 43.589 42.059 -0.730 0.000 1.238 170 L HN 0.263 nan 8.230 nan 0.000 0.408 171 T N 1.818 116.402 114.554 0.049 0.000 2.812 171 T HA 0.466 4.816 4.350 0.000 0.000 0.282 171 T C -0.747 174.121 174.700 0.279 0.000 0.990 171 T CA -0.424 61.707 62.100 0.051 0.000 0.960 171 T CB 0.789 69.624 68.868 -0.055 0.000 0.948 171 T HN 0.299 nan 8.240 nan 0.000 0.438 172 Y N 0.601 121.066 120.300 0.275 0.000 2.320 172 Y HA 0.538 5.088 4.550 0.000 0.000 0.324 172 Y C 0.687 176.582 175.900 -0.008 0.000 1.190 172 Y CA -1.287 56.850 58.100 0.063 0.000 1.215 172 Y CB 0.562 39.014 38.460 -0.013 0.000 1.221 172 Y HN 0.442 nan 8.280 nan 0.000 0.486 173 D N 1.633 122.107 120.400 0.123 0.000 2.249 173 D HA 0.000 4.640 4.640 0.000 0.000 0.205 173 D C -0.121 176.233 176.300 0.091 0.000 0.962 173 D CA 1.070 55.107 54.000 0.061 0.000 0.860 173 D CB 0.325 41.145 40.800 0.033 0.000 0.955 173 D HN 0.763 nan 8.370 nan 0.000 0.505 174 K N -0.294 120.180 120.400 0.124 0.000 2.556 174 K HA 0.625 4.945 4.320 0.000 0.000 0.274 174 K C -1.324 175.222 176.600 -0.091 0.000 0.966 174 K CA -0.853 55.441 56.287 0.011 0.000 0.865 174 K CB 2.507 34.934 32.500 -0.122 0.000 1.444 174 K HN -0.102 nan 8.250 nan 0.000 0.433 175 I N 1.137 121.564 120.570 -0.240 0.000 2.686 175 I HA 0.514 4.684 4.170 0.000 0.000 0.295 175 I C -1.874 174.042 176.117 -0.334 0.000 1.114 175 I CA -0.884 60.233 61.300 -0.306 0.000 1.038 175 I CB 1.649 39.467 38.000 -0.304 0.000 1.238 175 I HN 0.710 nan 8.210 nan 0.000 0.420 176 Y N 5.962 126.234 120.300 -0.047 0.000 2.462 176 Y HA 0.417 4.967 4.550 0.000 0.000 0.346 176 Y C -1.133 174.756 175.900 -0.018 0.000 0.976 176 Y CA -0.618 57.431 58.100 -0.084 0.000 1.044 176 Y CB 1.793 40.147 38.460 -0.177 0.000 1.230 176 Y HN 0.411 nan 8.280 nan 0.000 0.455 177 Y N 2.850 123.158 120.300 0.013 0.000 2.356 177 Y HA 0.665 5.215 4.550 0.000 0.000 0.334 177 Y C -1.434 174.374 175.900 -0.153 0.000 0.958 177 Y CA -1.847 56.220 58.100 -0.055 0.000 1.196 177 Y CB 0.741 39.185 38.460 -0.026 0.000 1.137 177 Y HN 0.346 nan 8.280 nan 0.000 0.485 178 V N 6.487 126.134 119.914 -0.446 0.000 2.328 178 V HA 0.546 4.666 4.120 0.000 0.000 0.278 178 V C 0.509 176.052 176.094 -0.918 0.000 1.021 178 V CA -0.449 61.392 62.300 -0.765 0.000 0.838 178 V CB 1.103 32.415 31.823 -0.851 0.000 0.999 178 V HN 0.986 nan 8.190 nan 0.000 0.447 179 G N 3.474 111.722 108.800 -0.919 0.000 2.319 179 G HA2 0.521 4.481 3.960 0.000 0.000 0.308 179 G HA3 0.521 4.481 3.960 0.000 0.000 0.308 179 G C -0.523 174.213 174.900 -0.273 0.000 1.117 179 G CA -0.322 44.428 45.100 -0.583 0.000 0.903 179 G HN 0.699 nan 8.290 nan 0.000 0.436 180 E N 1.364 121.508 120.200 -0.094 0.000 2.174 180 E HA 0.365 4.716 4.350 0.000 0.000 0.282 180 E C -0.652 175.930 176.600 -0.030 0.000 0.992 180 E CA -0.616 55.850 56.400 0.111 0.000 0.803 180 E CB 1.125 31.046 29.700 0.367 0.000 1.090 180 E HN 0.372 nan 8.360 nan 0.000 0.396 181 Q N 3.686 123.397 119.800 -0.150 0.000 2.331 181 Q HA 0.193 4.533 4.340 0.000 0.000 0.267 181 Q C -1.701 173.996 176.000 -0.504 0.000 1.006 181 Q CA -0.808 54.760 55.803 -0.392 0.000 0.818 181 Q CB 1.261 29.606 28.738 -0.655 0.000 1.276 181 Q HN 0.523 nan 8.270 nan 0.000 0.450 182 D N 3.393 123.555 120.400 -0.397 0.000 2.274 182 D HA 0.301 4.942 4.640 0.000 0.000 0.239 182 D C -0.865 175.207 176.300 -0.380 0.000 1.104 182 D CA -0.223 53.578 54.000 -0.331 0.000 0.840 182 D CB 0.497 41.217 40.800 -0.132 0.000 1.100 182 D HN 0.216 nan 8.370 nan 0.000 0.477 183 F N 1.081 120.886 119.950 -0.241 0.000 2.492 183 F HA 0.358 4.885 4.527 0.000 0.000 0.327 183 F C -0.377 175.195 175.800 -0.381 0.000 1.079 183 F CA -1.082 56.826 58.000 -0.154 0.000 0.967 183 F CB 1.518 40.434 39.000 -0.139 0.000 1.169 183 F HN 0.200 nan 8.300 nan 0.000 0.472 184 Y N 1.484 121.954 120.300 0.284 0.000 2.748 184 Y HA 0.421 4.971 4.550 0.000 0.000 0.359 184 Y C -0.479 175.524 175.900 0.171 0.000 1.030 184 Y CA -1.046 57.173 58.100 0.198 0.000 1.169 184 Y CB 0.617 39.165 38.460 0.146 0.000 1.127 184 Y HN 0.145 nan 8.280 nan 0.000 0.644 185 V N 4.184 124.231 119.914 0.223 0.000 2.446 185 V HA 0.136 4.256 4.120 0.000 0.000 0.276 185 V C -2.010 174.274 176.094 0.316 0.000 1.030 185 V CA -1.760 60.635 62.300 0.157 0.000 1.033 185 V CB 0.276 31.995 31.823 -0.174 0.000 0.993 185 V HN 0.379 nan 8.190 nan 0.000 0.477 186 P HA 0.206 nan 4.420 nan 0.000 0.267 186 P C -0.286 177.198 177.300 0.307 0.000 1.200 186 P CA 0.050 63.319 63.100 0.283 0.000 0.772 186 P CB 0.681 32.555 31.700 0.290 0.000 0.855 187 K N 1.288 121.809 120.400 0.202 0.000 2.316 187 K HA 0.441 4.762 4.320 0.000 0.000 0.234 187 K C -0.117 176.522 176.600 0.064 0.000 1.054 187 K CA -0.733 55.619 56.287 0.109 0.000 0.879 187 K CB 0.809 33.321 32.500 0.019 0.000 1.252 187 K HN 0.461 nan 8.250 nan 0.000 0.471 188 D N -0.925 119.482 120.400 0.011 0.000 2.607 188 D HA 0.104 4.744 4.640 0.000 0.000 0.253 188 D C 0.668 176.963 176.300 -0.008 0.000 1.171 188 D CA -0.362 53.640 54.000 0.004 0.000 1.084 188 D CB 0.111 40.903 40.800 -0.014 0.000 1.203 188 D HN 0.289 nan 8.370 nan 0.000 0.629 189 E N -0.302 119.891 120.200 -0.012 0.000 2.028 189 E HA -0.123 4.228 4.350 0.000 0.000 0.191 189 E C 2.064 178.649 176.600 -0.026 0.000 0.988 189 E CA 1.517 57.908 56.400 -0.015 0.000 0.799 189 E CB -0.725 28.967 29.700 -0.013 0.000 0.755 189 E HN 0.559 nan 8.360 nan 0.000 0.447 190 A N 0.103 122.903 122.820 -0.033 0.000 2.076 190 A HA -0.019 4.301 4.320 0.000 0.000 0.220 190 A C 1.799 179.346 177.584 -0.062 0.000 1.160 190 A CA 1.880 53.891 52.037 -0.044 0.000 0.653 190 A CB -0.453 18.520 19.000 -0.045 0.000 0.801 190 A HN 0.393 nan 8.150 nan 0.000 0.455 191 G N -1.470 107.287 108.800 -0.072 0.000 2.134 191 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 191 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 191 G C -0.208 174.576 174.900 -0.194 0.000 0.993 191 G CA 0.053 45.089 45.100 -0.107 0.000 0.669 191 G HN 0.655 nan 8.290 nan 0.000 0.519 192 N N -0.406 118.195 118.700 -0.166 0.000 2.492 192 N HA 0.551 5.291 4.740 0.000 0.000 0.289 192 N C -0.503 174.911 175.510 -0.159 0.000 1.133 192 N CA -0.834 52.083 53.050 -0.222 0.000 0.961 192 N CB 0.739 39.158 38.487 -0.114 0.000 1.186 192 N HN 0.092 nan 8.380 nan 0.000 0.493 193 Y N 1.416 121.723 120.300 0.013 0.000 2.526 193 Y HA 0.022 4.572 4.550 0.000 0.000 0.330 193 Y C 0.875 176.763 175.900 -0.020 0.000 1.156 193 Y CA 0.094 58.209 58.100 0.025 0.000 1.419 193 Y CB 0.180 38.664 38.460 0.039 0.000 1.250 193 Y HN 0.135 nan 8.280 nan 0.000 0.540 194 K N 3.907 124.387 120.400 0.133 0.000 2.118 194 K HA 0.428 4.748 4.320 0.000 0.000 0.264 194 K C -0.469 175.987 176.600 -0.239 0.000 1.000 194 K CA -0.886 55.339 56.287 -0.102 0.000 0.929 194 K CB 1.213 33.605 32.500 -0.181 0.000 1.021 194 K HN 0.545 nan 8.250 nan 0.000 0.463 195 K N 1.524 121.671 120.400 -0.422 0.000 2.267 195 K HA 0.420 4.740 4.320 0.000 0.000 0.246 195 K C -1.217 175.033 176.600 -0.583 0.000 0.954 195 K CA -0.762 55.332 56.287 -0.322 0.000 0.824 195 K CB 1.306 33.736 32.500 -0.116 0.000 1.167 195 K HN 0.381 nan 8.250 nan 0.000 0.431 196 Y N -0.152 120.244 120.300 0.159 0.000 2.545 196 Y HA 0.156 4.706 4.550 0.000 0.000 0.348 196 Y C 0.997 177.044 175.900 0.245 0.000 1.002 196 Y CA -0.947 57.252 58.100 0.166 0.000 1.039 196 Y CB 1.601 40.150 38.460 0.148 0.000 1.271 196 Y HN 0.597 nan 8.280 nan 0.000 0.467 197 E N 0.653 121.011 120.200 0.263 0.000 2.158 197 E HA 0.008 4.358 4.350 0.000 0.000 0.191 197 E C 0.168 176.812 176.600 0.074 0.000 0.982 197 E CA 1.077 57.584 56.400 0.179 0.000 0.823 197 E CB 0.259 30.020 29.700 0.100 0.000 0.766 197 E HN 0.702 nan 8.360 nan 0.000 0.468 198 T N -3.894 110.618 114.554 -0.071 0.000 2.896 198 T HA 0.362 4.712 4.350 0.000 0.000 0.297 198 T C -2.252 172.189 174.700 -0.432 0.000 1.108 198 T CA -1.775 60.148 62.100 -0.293 0.000 1.004 198 T CB 2.118 70.932 68.868 -0.091 0.000 1.159 198 T HN -0.267 nan 8.240 nan 0.000 0.499 199 P HA 0.021 nan 4.420 nan 0.000 0.216 199 P C 1.750 179.173 177.300 0.206 0.000 1.153 199 P CA 1.401 64.439 63.100 -0.102 0.000 0.844 199 P CB -0.528 31.143 31.700 -0.050 0.000 0.787 200 G N 0.437 109.332 108.800 0.159 0.000 2.422 200 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 200 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 200 G C 1.673 176.569 174.900 -0.008 0.000 1.146 200 G CA 0.455 45.630 45.100 0.124 0.000 0.769 200 G HN 0.295 nan 8.290 nan 0.000 0.547 201 E N 0.426 120.619 120.200 -0.012 0.000 2.130 201 E HA -0.113 4.237 4.350 0.000 0.000 0.196 201 E C 2.348 178.903 176.600 -0.074 0.000 0.998 201 E CA 0.965 57.368 56.400 0.004 0.000 0.806 201 E CB -0.142 29.608 29.700 0.083 0.000 0.738 201 E HN 0.393 nan 8.360 nan 0.000 0.459 202 A N -0.381 122.266 122.820 -0.289 0.000 2.337 202 A HA 0.009 4.329 4.320 0.000 0.000 0.227 202 A C 1.281 178.595 177.584 -0.448 0.000 1.259 202 A CA -0.293 51.327 52.037 -0.696 0.000 0.870 202 A CB -0.356 17.646 19.000 -1.662 0.000 0.927 202 A HN 0.398 nan 8.150 nan 0.000 0.497 203 Y N 1.330 121.319 120.300 -0.517 0.000 2.081 203 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 203 Y C 2.019 177.612 175.900 -0.512 0.000 1.163 203 Y CA 2.561 60.193 58.100 -0.780 0.000 1.135 203 Y CB -0.277 37.719 38.460 -0.773 0.000 0.970 203 Y HN 0.487 nan 8.280 nan 0.000 0.498 204 E N -0.069 119.919 120.200 -0.353 0.000 2.058 204 E HA -0.219 4.132 4.350 0.000 0.000 0.194 204 E C 1.858 178.294 176.600 -0.275 0.000 0.997 204 E CA 1.675 57.890 56.400 -0.308 0.000 0.801 204 E CB -0.235 29.391 29.700 -0.123 0.000 0.746 204 E HN 0.491 nan 8.360 nan 0.000 0.450 205 D N 0.011 120.293 120.400 -0.196 0.000 2.144 205 D HA -0.122 4.518 4.640 0.000 0.000 0.199 205 D C 1.851 178.075 176.300 -0.126 0.000 0.984 205 D CA 1.334 55.281 54.000 -0.088 0.000 0.834 205 D CB -0.365 40.468 40.800 0.055 0.000 0.955 205 D HN 0.210 nan 8.370 nan 0.000 0.465 206 A N 0.632 123.303 122.820 -0.248 0.000 1.877 206 A HA -0.150 4.170 4.320 0.000 0.000 0.216 206 A C 2.535 179.973 177.584 -0.243 0.000 1.186 206 A CA 1.306 53.231 52.037 -0.188 0.000 0.620 206 A CB -0.809 18.043 19.000 -0.247 0.000 0.822 206 A HN 0.145 nan 8.150 nan 0.000 0.443 207 V N 0.273 119.913 119.914 -0.456 0.000 2.295 207 V HA -0.292 3.828 4.120 0.000 0.000 0.246 207 V C 2.567 178.532 176.094 -0.215 0.000 1.049 207 V CA 2.469 64.533 62.300 -0.394 0.000 1.024 207 V CB -0.662 30.847 31.823 -0.523 0.000 0.648 207 V HN 0.709 nan 8.190 nan 0.000 0.447 208 K N 0.128 120.426 120.400 -0.170 0.000 2.057 208 K HA -0.188 4.132 4.320 0.000 0.000 0.207 208 K C 2.167 178.746 176.600 -0.035 0.000 1.049 208 K CA 1.612 57.848 56.287 -0.085 0.000 0.931 208 K CB -0.328 32.138 32.500 -0.056 0.000 0.714 208 K HN 0.431 nan 8.250 nan 0.000 0.440 209 A N 1.052 123.869 122.820 -0.006 0.000 1.898 209 A HA -0.147 4.173 4.320 0.000 0.000 0.216 209 A C 2.134 179.760 177.584 0.069 0.000 1.181 209 A CA 1.630 53.721 52.037 0.090 0.000 0.620 209 A CB -0.439 18.662 19.000 0.169 0.000 0.819 209 A HN 0.338 nan 8.150 nan 0.000 0.442 210 M N -1.068 118.467 119.600 -0.108 0.000 2.117 210 M HA -0.131 4.349 4.480 0.000 0.000 0.262 210 M C 2.195 178.342 176.300 -0.255 0.000 1.065 210 M CA 1.367 56.411 55.300 -0.426 0.000 1.114 210 M CB -0.324 32.025 32.600 -0.418 0.000 1.361 210 M HN 0.319 nan 8.290 nan 0.000 0.408 211 R N -0.019 120.399 120.500 -0.136 0.000 2.293 211 R HA -0.100 4.240 4.340 0.000 0.000 0.219 211 R C 2.034 178.317 176.300 -0.028 0.000 1.091 211 R CA 1.632 57.683 56.100 -0.081 0.000 1.004 211 R CB -0.653 29.606 30.300 -0.069 0.000 0.865 211 R HN 0.530 nan 8.270 nan 0.000 0.469 212 T N -1.918 112.643 114.554 0.012 0.000 3.088 212 T HA 0.080 4.431 4.350 0.000 0.000 0.259 212 T C 1.125 175.874 174.700 0.081 0.000 1.122 212 T CA 0.122 62.254 62.100 0.054 0.000 1.095 212 T CB -0.096 68.826 68.868 0.090 0.000 0.930 212 T HN 0.282 nan 8.240 nan 0.000 0.508 213 L N 0.268 121.542 121.223 0.085 0.000 4.179 213 L HA -0.148 4.193 4.340 0.000 0.000 0.418 213 L C -0.464 176.550 176.870 0.240 0.000 1.168 213 L CA 0.651 55.572 54.840 0.135 0.000 0.972 213 L CB -2.801 39.299 42.059 0.068 0.000 2.005 213 L HN 0.388 nan 8.230 nan 0.000 0.935 214 T N 0.050 114.780 114.554 0.294 0.000 2.864 214 T HA 0.482 4.832 4.350 0.000 0.000 0.310 214 T C -2.248 172.531 174.700 0.133 0.000 1.040 214 T CA -1.100 61.110 62.100 0.183 0.000 0.977 214 T CB 1.887 70.819 68.868 0.107 0.000 0.976 214 T HN -0.130 nan 8.240 nan 0.000 0.459 215 P HA 0.167 nan 4.420 nan 0.000 0.271 215 P C 1.103 178.283 177.300 -0.200 0.000 1.218 215 P CA -0.330 62.449 63.100 -0.534 0.000 0.780 215 P CB 0.612 32.005 31.700 -0.512 0.000 0.901 216 T N -1.771 112.714 114.554 -0.116 0.000 3.044 216 T HA 0.073 4.423 4.350 0.000 0.000 0.255 216 T C 0.226 174.797 174.700 -0.216 0.000 1.073 216 T CA 0.755 62.851 62.100 -0.005 0.000 1.125 216 T CB -0.433 68.582 68.868 0.245 0.000 0.908 216 T HN 0.416 nan 8.240 nan 0.000 0.480 217 H N -0.505 118.509 119.070 -0.093 0.000 2.930 217 H HA 0.709 5.265 4.556 0.000 0.000 0.371 217 H C -1.199 174.053 175.328 -0.127 0.000 1.169 217 H CA -1.119 54.894 56.048 -0.059 0.000 1.157 217 H CB 1.733 31.525 29.762 0.051 0.000 1.789 217 H HN 0.135 nan 8.280 nan 0.000 0.547 218 I N 2.944 123.487 120.570 -0.045 0.000 2.531 218 I HA 0.359 4.529 4.170 0.000 0.000 0.283 218 I C -0.777 175.216 176.117 -0.206 0.000 1.083 218 I CA -0.888 60.318 61.300 -0.158 0.000 1.071 218 I CB 1.290 39.180 38.000 -0.184 0.000 1.210 218 I HN 0.358 nan 8.210 nan 0.000 0.450 219 V N 1.713 121.518 119.914 -0.182 0.000 3.074 219 V HA 0.654 4.774 4.120 0.000 0.000 0.314 219 V C -1.040 175.003 176.094 -0.085 0.000 1.117 219 V CA -0.739 61.443 62.300 -0.196 0.000 1.014 219 V CB 2.483 34.285 31.823 -0.035 0.000 1.057 219 V HN 0.302 nan 8.190 nan 0.000 0.438 220 F N 1.607 121.477 119.950 -0.133 0.000 2.421 220 F HA 0.582 5.109 4.527 0.000 0.000 0.337 220 F C 1.041 176.735 175.800 -0.176 0.000 1.105 220 F CA -0.849 57.043 58.000 -0.180 0.000 1.049 220 F CB 0.591 39.488 39.000 -0.171 0.000 1.139 220 F HN 0.887 nan 8.300 nan 0.000 0.479 221 N N 1.609 120.294 118.700 -0.024 0.000 2.721 221 N HA -0.204 4.537 4.740 0.000 0.000 0.249 221 N C 0.952 176.446 175.510 -0.026 0.000 1.072 221 N CA 1.383 54.384 53.050 -0.083 0.000 0.710 221 N CB -0.898 37.525 38.487 -0.106 0.000 0.993 221 N HN 1.107 nan 8.380 nan 0.000 0.547 222 G N -2.942 105.864 108.800 0.010 0.000 2.284 222 G HA2 0.078 4.038 3.960 0.000 0.000 0.247 222 G HA3 0.078 4.038 3.960 0.000 0.000 0.247 222 G C 0.222 175.185 174.900 0.105 0.000 1.012 222 G CA 0.875 46.026 45.100 0.085 0.000 0.618 222 G HN 1.562 nan 8.290 nan 0.000 0.521 223 A N -1.209 121.629 122.820 0.029 0.000 2.610 223 A HA 0.776 5.097 4.320 0.000 0.000 0.291 223 A C -0.223 177.340 177.584 -0.035 0.000 1.086 223 A CA 0.148 52.185 52.037 -0.000 0.000 0.677 223 A CB 1.092 20.063 19.000 -0.049 0.000 1.278 223 A HN 1.428 nan 8.150 nan 0.000 0.414 224 V N 1.347 121.243 119.914 -0.031 0.000 2.599 224 V HA 0.393 4.513 4.120 0.000 0.000 0.300 224 V C 1.688 177.732 176.094 -0.082 0.000 1.034 224 V CA 1.985 64.248 62.300 -0.062 0.000 1.115 224 V CB 0.359 32.167 31.823 -0.024 0.000 0.934 224 V HN 2.421 nan 8.190 nan 0.000 0.485 225 G N 3.948 112.680 108.800 -0.114 0.000 2.168 225 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 225 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 225 G C 1.047 175.874 174.900 -0.121 0.000 0.977 225 G CA 0.622 45.648 45.100 -0.123 0.000 0.659 225 G HN 1.400 nan 8.290 nan 0.000 0.533 226 A N -0.419 122.336 122.820 -0.108 0.000 1.948 226 A HA 0.199 4.519 4.320 0.000 0.000 0.220 226 A C 1.865 179.387 177.584 -0.103 0.000 1.177 226 A CA 1.677 53.639 52.037 -0.125 0.000 0.636 226 A CB -0.172 18.779 19.000 -0.083 0.000 0.815 226 A HN 0.966 nan 8.150 nan 0.000 0.449 227 L N 0.896 122.071 121.223 -0.080 0.000 3.073 227 L HA 0.212 4.552 4.340 0.000 0.000 0.242 227 L C 0.419 177.217 176.870 -0.119 0.000 1.317 227 L CA -0.015 54.766 54.840 -0.099 0.000 1.081 227 L CB -0.348 41.633 42.059 -0.130 0.000 1.456 227 L HN 0.505 nan 8.230 nan 0.000 0.525 228 T N -4.408 110.083 114.554 -0.104 0.000 2.831 228 T HA 0.805 5.155 4.350 0.000 0.000 0.287 228 T C 0.636 175.353 174.700 0.028 0.000 1.070 228 T CA 0.036 62.053 62.100 -0.139 0.000 1.010 228 T CB 2.457 71.124 68.868 -0.336 0.000 1.264 228 T HN 0.307 nan 8.240 nan 0.000 0.532 229 G N 1.210 110.061 108.800 0.086 0.000 2.574 229 G HA2 -0.288 3.673 3.960 0.000 0.000 0.286 229 G HA3 -0.288 3.673 3.960 0.000 0.000 0.286 229 G C 0.343 175.310 174.900 0.112 0.000 1.212 229 G CA 0.689 45.857 45.100 0.113 0.000 0.979 229 G HN 0.832 nan 8.290 nan 0.000 0.557 230 D N 0.477 120.949 120.400 0.120 0.000 2.350 230 D HA 0.067 4.708 4.640 0.000 0.000 0.216 230 D C 1.679 177.935 176.300 -0.074 0.000 0.968 230 D CA 1.197 55.214 54.000 0.028 0.000 0.894 230 D CB -0.180 40.614 40.800 -0.009 0.000 0.909 230 D HN 0.571 nan 8.370 nan 0.000 0.520 231 H N -0.556 118.522 119.070 0.012 0.000 2.520 231 H HA 0.462 5.019 4.556 0.000 0.000 0.284 231 H C 0.475 175.754 175.328 -0.082 0.000 1.037 231 H CA -0.207 55.837 56.048 -0.007 0.000 1.168 231 H CB 0.145 29.897 29.762 -0.017 0.000 1.497 231 H HN -0.017 nan 8.280 nan 0.000 0.547 232 A N 0.868 123.698 122.820 0.016 0.000 2.406 232 A HA 0.262 4.582 4.320 0.000 0.000 0.243 232 A C 0.241 177.694 177.584 -0.219 0.000 1.082 232 A CA -0.383 51.613 52.037 -0.067 0.000 0.786 232 A CB 0.168 19.198 19.000 0.049 0.000 1.029 232 A HN 0.366 nan 8.150 nan 0.000 0.495 233 L N 0.860 121.782 121.223 -0.502 0.000 2.453 233 L HA 0.461 4.801 4.340 0.000 0.000 0.261 233 L C 0.973 177.638 176.870 -0.341 0.000 1.179 233 L CA -0.149 54.174 54.840 -0.862 0.000 0.813 233 L CB 0.950 41.866 42.059 -1.904 0.000 1.110 233 L HN 0.936 nan 8.230 nan 0.000 0.466 234 T N -0.830 113.727 114.554 0.005 0.000 2.916 234 T HA 0.901 5.251 4.350 0.000 0.000 0.292 234 T C -0.625 174.235 174.700 0.267 0.000 1.055 234 T CA -0.549 61.656 62.100 0.175 0.000 1.009 234 T CB 2.426 71.383 68.868 0.149 0.000 1.118 234 T HN 0.880 nan 8.240 nan 0.000 0.497 235 A N 0.390 123.244 122.820 0.056 0.000 2.536 235 A HA 0.978 5.298 4.320 0.000 0.000 0.293 235 A C -1.356 176.144 177.584 -0.140 0.000 1.119 235 A CA -0.670 51.306 52.037 -0.101 0.000 0.654 235 A CB 0.765 19.441 19.000 -0.540 0.000 1.291 235 A HN 1.936 nan 8.150 nan 0.000 0.439 236 A N -0.475 122.279 122.820 -0.110 0.000 2.498 236 A HA 0.697 5.017 4.320 0.000 0.000 0.298 236 A C -0.518 177.065 177.584 -0.001 0.000 1.075 236 A CA -0.457 51.558 52.037 -0.037 0.000 0.714 236 A CB 0.994 20.000 19.000 0.010 0.000 1.299 236 A HN 1.743 nan 8.150 nan 0.000 0.407 237 V N 1.486 121.422 119.914 0.037 0.000 2.720 237 V HA 0.355 4.475 4.120 0.000 0.000 0.307 237 V C 1.672 177.795 176.094 0.048 0.000 1.071 237 V CA 2.215 64.557 62.300 0.069 0.000 1.199 237 V CB 0.314 32.171 31.823 0.057 0.000 0.900 237 V HN 2.250 nan 8.190 nan 0.000 0.494 238 G N 3.329 112.154 108.800 0.041 0.000 2.217 238 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 238 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 238 G C 0.157 175.070 174.900 0.022 0.000 0.990 238 G CA 0.213 45.322 45.100 0.015 0.000 0.627 238 G HN 0.666 nan 8.290 nan 0.000 0.522 239 E N 0.705 120.936 120.200 0.053 0.000 2.354 239 E HA 0.428 4.778 4.350 0.000 0.000 0.269 239 E C 0.383 177.000 176.600 0.028 0.000 1.036 239 E CA -0.414 56.019 56.400 0.055 0.000 0.876 239 E CB 0.456 30.201 29.700 0.074 0.000 1.009 239 E HN 0.334 nan 8.360 nan 0.000 0.416 240 R N 1.838 122.318 120.500 -0.033 0.000 2.207 240 R HA 0.328 4.668 4.340 0.000 0.000 0.334 240 R C -0.953 175.195 176.300 -0.253 0.000 1.013 240 R CA -0.461 55.505 56.100 -0.223 0.000 0.858 240 R CB 1.127 31.352 30.300 -0.125 0.000 1.094 240 R HN 0.179 nan 8.270 nan 0.000 0.457 241 V N 4.815 124.528 119.914 -0.334 0.000 2.540 241 V HA 0.348 4.468 4.120 0.000 0.000 0.302 241 V C -0.746 175.196 176.094 -0.255 0.000 1.035 241 V CA -0.968 61.245 62.300 -0.145 0.000 0.873 241 V CB 1.868 33.804 31.823 0.188 0.000 0.992 241 V HN 0.505 nan 8.190 nan 0.000 0.428 242 L N 5.808 126.901 121.223 -0.218 0.000 2.296 242 L HA 0.703 5.043 4.340 0.000 0.000 0.286 242 L C -0.555 176.294 176.870 -0.034 0.000 1.023 242 L CA 0.056 54.801 54.840 -0.158 0.000 0.812 242 L CB 1.705 43.491 42.059 -0.455 0.000 1.223 242 L HN 0.473 nan 8.230 nan 0.000 0.421 243 V N 6.163 126.135 119.914 0.096 0.000 2.326 243 V HA 0.375 4.495 4.120 0.000 0.000 0.281 243 V C -0.249 175.966 176.094 0.202 0.000 1.015 243 V CA -0.728 61.651 62.300 0.133 0.000 0.823 243 V CB 1.567 33.439 31.823 0.082 0.000 1.009 243 V HN 0.505 nan 8.190 nan 0.000 0.436 244 V N 4.796 124.823 119.914 0.188 0.000 2.461 244 V HA 0.360 4.480 4.120 0.000 0.000 0.275 244 V C -0.194 176.116 176.094 0.359 0.000 1.047 244 V CA -0.298 62.154 62.300 0.253 0.000 0.955 244 V CB 0.966 32.887 31.823 0.164 0.000 0.988 244 V HN 0.929 nan 8.190 nan 0.000 0.471 245 H N 3.005 122.238 119.070 0.270 0.000 2.689 245 H HA 0.656 5.212 4.556 0.000 0.000 0.346 245 H C -0.246 175.213 175.328 0.217 0.000 1.037 245 H CA -0.254 55.932 56.048 0.230 0.000 1.234 245 H CB 1.533 31.464 29.762 0.280 0.000 1.572 245 H HN 0.788 nan 8.280 nan 0.000 0.524 246 S N 4.577 120.539 115.700 0.438 0.000 2.599 246 S HA 0.449 4.919 4.470 0.000 0.000 0.294 246 S C -1.146 173.607 174.600 0.255 0.000 1.094 246 S CA -0.933 57.455 58.200 0.312 0.000 0.931 246 S CB 2.496 65.852 63.200 0.259 0.000 1.093 246 S HN 0.622 nan 8.310 nan 0.000 0.488 247 Q N 0.549 120.445 119.800 0.161 0.000 2.406 247 Q HA 0.479 4.819 4.340 0.000 0.000 0.244 247 Q C -0.009 176.027 176.000 0.059 0.000 0.884 247 Q CA -0.289 55.576 55.803 0.103 0.000 0.813 247 Q CB 1.546 30.350 28.738 0.111 0.000 1.368 247 Q HN 0.983 nan 8.270 nan 0.000 0.439 248 A N 3.105 125.932 122.820 0.012 0.000 2.167 248 A HA -0.022 4.298 4.320 0.000 0.000 0.214 248 A C 1.157 178.713 177.584 -0.046 0.000 1.151 248 A CA 1.542 53.561 52.037 -0.029 0.000 0.735 248 A CB 0.122 19.068 19.000 -0.090 0.000 0.802 248 A HN 0.626 nan 8.150 nan 0.000 0.467 249 N N -1.793 116.901 118.700 -0.009 0.000 2.166 249 N HA 0.127 4.867 4.740 0.000 0.000 0.222 249 N C 0.099 175.633 175.510 0.040 0.000 1.282 249 N CA -0.062 52.991 53.050 0.005 0.000 0.890 249 N CB 0.546 39.041 38.487 0.013 0.000 1.114 249 N HN 0.329 nan 8.380 nan 0.000 0.494 250 R N 0.240 120.768 120.500 0.046 0.000 2.668 250 R HA 0.258 4.598 4.340 0.000 0.000 0.272 250 R C -1.459 174.864 176.300 0.038 0.000 1.019 250 R CA -0.600 55.531 56.100 0.051 0.000 0.894 250 R CB 0.954 31.295 30.300 0.069 0.000 1.228 250 R HN 0.018 nan 8.270 nan 0.000 0.460 251 D N 1.175 121.592 120.400 0.029 0.000 2.400 251 D HA 0.120 4.760 4.640 0.000 0.000 0.238 251 D C -0.170 176.127 176.300 -0.005 0.000 1.157 251 D CA 0.779 54.788 54.000 0.014 0.000 0.889 251 D CB 1.429 42.234 40.800 0.009 0.000 1.199 251 D HN 0.441 nan 8.370 nan 0.000 0.436 252 T N -0.507 114.027 114.554 -0.034 0.000 2.843 252 T HA 0.564 4.914 4.350 0.000 0.000 0.302 252 T C -1.488 173.119 174.700 -0.155 0.000 1.232 252 T CA -0.999 61.053 62.100 -0.081 0.000 1.009 252 T CB 1.026 69.852 68.868 -0.071 0.000 1.254 252 T HN 0.507 nan 8.240 nan 0.000 0.504 253 R N 2.159 122.531 120.500 -0.213 0.000 2.629 253 R HA 0.401 4.741 4.340 0.000 0.000 0.275 253 R C -3.187 172.830 176.300 -0.473 0.000 1.719 253 R CA -1.802 54.121 56.100 -0.295 0.000 1.472 253 R CB 0.671 30.875 30.300 -0.161 0.000 1.237 253 R HN 0.317 nan 8.270 nan 0.000 0.589 254 P HA -0.034 nan 4.420 nan 0.000 0.267 254 P C -1.040 175.560 177.300 -1.167 0.000 1.200 254 P CA 0.340 62.842 63.100 -0.997 0.000 0.772 254 P CB 0.358 31.469 31.700 -0.981 0.000 0.855 255 H N 1.402 119.968 119.070 -0.841 0.000 3.087 255 H HA 0.466 5.023 4.556 0.000 0.000 0.348 255 H C -1.732 173.500 175.328 -0.161 0.000 1.092 255 H CA -0.874 54.892 56.048 -0.470 0.000 1.285 255 H CB 0.681 30.353 29.762 -0.150 0.000 1.875 255 H HN 0.178 nan 8.280 nan 0.000 0.512 256 L N 6.864 127.932 121.223 -0.257 0.000 2.259 256 L HA 0.400 4.740 4.340 0.000 0.000 0.288 256 L C -0.848 176.054 176.870 0.053 0.000 1.051 256 L CA -0.155 54.732 54.840 0.080 0.000 0.824 256 L CB -0.083 41.949 42.059 -0.046 0.000 1.206 256 L HN 0.618 nan 8.230 nan 0.000 0.429 257 I N 6.571 127.374 120.570 0.388 0.000 2.578 257 I HA 0.245 4.416 4.170 0.000 0.000 0.286 257 I C 1.380 177.653 176.117 0.260 0.000 1.126 257 I CA 0.871 62.401 61.300 0.384 0.000 1.380 257 I CB -0.072 38.129 38.000 0.334 0.000 1.408 257 I HN 0.920 nan 8.210 nan 0.000 0.532 258 G N 4.096 112.986 108.800 0.149 0.000 2.201 258 G HA2 -0.136 3.824 3.960 0.000 0.000 0.212 258 G HA3 -0.136 3.824 3.960 0.000 0.000 0.212 258 G C 0.236 175.236 174.900 0.167 0.000 0.994 258 G CA -0.275 44.869 45.100 0.072 0.000 0.644 258 G HN 0.973 nan 8.290 nan 0.000 0.508 259 G N -1.330 107.458 108.800 -0.019 0.000 3.183 259 G HA2 0.775 4.735 3.960 0.000 0.000 0.247 259 G HA3 0.775 4.735 3.960 0.000 0.000 0.247 259 G C -0.881 173.537 174.900 -0.803 0.000 1.211 259 G CA 0.013 44.923 45.100 -0.318 0.000 0.835 259 G HN 0.620 nan 8.290 nan 0.000 0.604 260 H N -2.395 116.223 119.070 -0.754 0.000 2.928 260 H HA 0.585 5.141 4.556 0.000 0.000 0.285 260 H C -0.113 174.996 175.328 -0.365 0.000 1.438 260 H CA -0.130 55.705 56.048 -0.355 0.000 1.176 260 H CB 1.517 31.218 29.762 -0.102 0.000 1.864 260 H HN 0.803 nan 8.280 nan 0.000 0.567 261 G N 0.193 109.006 108.800 0.021 0.000 2.716 261 G HA2 0.171 4.131 3.960 0.000 0.000 0.333 261 G HA3 0.171 4.131 3.960 0.000 0.000 0.333 261 G C -0.271 174.535 174.900 -0.157 0.000 1.168 261 G CA -0.394 44.563 45.100 -0.238 0.000 1.064 261 G HN 0.533 nan 8.290 nan 0.000 0.479 262 D N 1.142 121.542 120.400 0.001 0.000 2.104 262 D HA -0.085 4.556 4.640 0.000 0.000 0.194 262 D C -0.158 175.743 176.300 -0.664 0.000 0.994 262 D CA 1.629 55.472 54.000 -0.261 0.000 0.830 262 D CB 0.122 40.836 40.800 -0.143 0.000 0.959 262 D HN 0.479 nan 8.370 nan 0.000 0.452 263 Y N -0.632 119.583 120.300 -0.142 0.000 2.329 263 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 263 Y C -0.429 175.144 175.900 -0.545 0.000 0.992 263 Y CA -0.804 57.050 58.100 -0.410 0.000 1.151 263 Y CB 2.138 40.309 38.460 -0.482 0.000 1.150 263 Y HN -0.396 nan 8.280 nan 0.000 0.450 264 V N 2.772 122.338 119.914 -0.580 0.000 2.588 264 V HA 0.318 4.438 4.120 0.000 0.000 0.304 264 V C -1.017 174.757 176.094 -0.533 0.000 1.042 264 V CA -1.109 60.844 62.300 -0.580 0.000 0.877 264 V CB 2.079 33.425 31.823 -0.795 0.000 0.996 264 V HN 0.755 nan 8.190 nan 0.000 0.425 265 W N 3.612 124.865 121.300 -0.079 0.000 2.243 265 W HA 0.414 5.074 4.660 0.001 0.000 0.331 265 W C 1.035 177.519 176.519 -0.058 0.000 0.895 265 W CA -0.353 56.977 57.345 -0.024 0.000 1.580 265 W CB 1.163 30.652 29.460 0.050 0.000 1.568 265 W HN 0.859 nan 8.180 nan 0.000 0.372 266 A N 1.956 124.817 122.820 0.068 0.000 1.903 266 A HA -0.249 4.072 4.320 0.000 0.000 0.219 266 A C 1.898 179.571 177.584 0.147 0.000 1.191 266 A CA 2.721 54.840 52.037 0.137 0.000 0.638 266 A CB -0.724 18.364 19.000 0.148 0.000 0.823 266 A HN 0.424 nan 8.150 nan 0.000 0.451 267 T N -3.933 110.678 114.554 0.095 0.000 3.206 267 T HA 0.434 4.784 4.350 0.000 0.000 0.253 267 T C 1.158 175.828 174.700 -0.050 0.000 1.042 267 T CA 0.875 62.998 62.100 0.039 0.000 0.931 267 T CB -0.179 68.704 68.868 0.025 0.000 1.029 267 T HN 1.745 nan 8.240 nan 0.000 0.564 268 G N 2.138 110.925 108.800 -0.023 0.000 2.283 268 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 268 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 268 G C -0.196 174.330 174.900 -0.624 0.000 1.029 268 G CA -0.099 44.857 45.100 -0.240 0.000 0.840 268 G HN 0.547 nan 8.290 nan 0.000 0.505 269 K N -0.168 119.989 120.400 -0.405 0.000 2.425 269 K HA 0.472 4.793 4.320 0.000 0.000 0.259 269 K C 0.619 177.047 176.600 -0.287 0.000 0.978 269 K CA -1.281 54.716 56.287 -0.484 0.000 0.883 269 K CB 0.720 33.076 32.500 -0.239 0.000 1.110 269 K HN -0.012 nan 8.250 nan 0.000 0.436 270 F N 0.937 120.733 119.950 -0.255 0.000 2.494 270 F HA -0.010 4.517 4.527 0.000 0.000 0.298 270 F C 1.815 177.602 175.800 -0.022 0.000 1.106 270 F CA 0.604 58.430 58.000 -0.289 0.000 1.452 270 F CB -0.364 38.400 39.000 -0.393 0.000 1.085 270 F HN 0.353 nan 8.300 nan 0.000 0.569 271 R N 0.083 120.675 120.500 0.154 0.000 2.280 271 R HA -0.002 4.339 4.340 0.000 0.000 0.207 271 R C 0.081 176.475 176.300 0.158 0.000 1.043 271 R CA 0.261 56.444 56.100 0.138 0.000 1.006 271 R CB -0.234 30.122 30.300 0.093 0.000 0.885 271 R HN 0.212 nan 8.270 nan 0.000 0.467 272 N N 1.509 120.336 118.700 0.212 0.000 2.473 272 N HA 0.220 4.960 4.740 0.000 0.000 0.291 272 N C -2.546 173.153 175.510 0.316 0.000 1.083 272 N CA -1.527 51.651 53.050 0.214 0.000 0.951 272 N CB 1.335 39.934 38.487 0.187 0.000 1.164 272 N HN -0.059 nan 8.380 nan 0.000 0.480 273 P HA 0.184 nan 4.420 nan 0.000 0.271 273 P C -2.539 174.742 177.300 -0.031 0.000 1.218 273 P CA -0.889 62.287 63.100 0.127 0.000 0.780 273 P CB 0.141 31.870 31.700 0.049 0.000 0.901 274 P HA 0.154 nan 4.420 nan 0.000 0.274 274 P C -0.521 176.547 177.300 -0.388 0.000 1.237 274 P CA -0.011 62.610 63.100 -0.798 0.000 0.793 274 P CB 0.761 31.616 31.700 -1.407 0.000 0.977 275 D N 1.068 121.244 120.400 -0.374 0.000 2.256 275 D HA 0.302 4.942 4.640 0.000 0.000 0.250 275 D C 0.317 176.454 176.300 -0.271 0.000 1.093 275 D CA -0.044 53.817 54.000 -0.232 0.000 0.882 275 D CB 0.879 41.577 40.800 -0.170 0.000 1.185 275 D HN 0.228 nan 8.370 nan 0.000 0.437 276 L N 1.266 122.357 121.223 -0.220 0.000 2.375 276 L HA 0.227 4.567 4.340 0.000 0.000 0.268 276 L C 0.509 177.239 176.870 -0.234 0.000 1.058 276 L CA -0.826 53.837 54.840 -0.294 0.000 0.803 276 L CB 0.765 42.665 42.059 -0.265 0.000 1.212 276 L HN 0.301 nan 8.230 nan 0.000 0.451 277 D N 0.374 120.608 120.400 -0.278 0.000 2.737 277 D HA -0.155 4.485 4.640 0.000 0.000 0.233 277 D C 0.050 176.318 176.300 -0.053 0.000 1.155 277 D CA 0.845 54.730 54.000 -0.192 0.000 0.667 277 D CB -0.672 40.009 40.800 -0.198 0.000 1.060 277 D HN 0.480 nan 8.370 nan 0.000 0.427 278 Q N 0.195 119.975 119.800 -0.034 0.000 2.337 278 Q HA 0.047 4.387 4.340 0.000 0.000 0.270 278 Q C 1.786 177.949 176.000 0.272 0.000 1.002 278 Q CA 0.400 56.273 55.803 0.117 0.000 0.888 278 Q CB 0.750 29.557 28.738 0.114 0.000 1.222 278 Q HN 0.611 nan 8.270 nan 0.000 0.400 279 E N 0.888 121.243 120.200 0.259 0.000 2.140 279 E HA 0.039 4.389 4.350 0.000 0.000 0.191 279 E C -0.285 176.421 176.600 0.178 0.000 0.973 279 E CA 0.573 57.090 56.400 0.195 0.000 0.829 279 E CB 0.452 30.268 29.700 0.193 0.000 0.781 279 E HN 0.394 nan 8.360 nan 0.000 0.466 280 T N 0.416 115.117 114.554 0.245 0.000 2.923 280 T HA 0.460 4.811 4.350 0.000 0.000 0.311 280 T C -1.822 173.022 174.700 0.239 0.000 1.183 280 T CA -0.811 61.328 62.100 0.066 0.000 1.020 280 T CB 1.257 70.100 68.868 -0.043 0.000 1.165 280 T HN 0.405 nan 8.240 nan 0.000 0.482 281 W N 1.767 123.066 121.300 -0.003 0.000 3.031 281 W HA 0.828 5.488 4.660 0.000 0.000 0.337 281 W C -1.789 174.718 176.519 -0.020 0.000 1.187 281 W CA -1.311 56.028 57.345 -0.010 0.000 1.166 281 W CB 0.971 30.429 29.460 -0.002 0.000 1.437 281 W HN 0.454 nan 8.180 nan 0.000 0.551 282 L N 3.989 125.308 121.223 0.161 0.000 2.265 282 L HA 0.536 4.876 4.340 0.000 0.000 0.289 282 L C -0.900 176.030 176.870 0.100 0.000 1.033 282 L CA -1.020 53.853 54.840 0.054 0.000 0.814 282 L CB 0.698 42.783 42.059 0.043 0.000 1.203 282 L HN 0.669 nan 8.230 nan 0.000 0.423 283 I N 7.639 128.234 120.570 0.042 0.000 2.330 283 I HA 0.282 4.453 4.170 0.000 0.000 0.286 283 I C -2.097 174.044 176.117 0.040 0.000 1.025 283 I CA -1.871 59.471 61.300 0.069 0.000 1.197 283 I CB 1.717 39.745 38.000 0.045 0.000 1.358 283 I HN 0.410 nan 8.210 nan 0.000 0.467 284 P HA 0.061 nan 4.420 nan 0.000 0.271 284 P C 0.310 177.645 177.300 0.058 0.000 1.218 284 P CA -0.182 62.946 63.100 0.047 0.000 0.780 284 P CB 0.572 32.301 31.700 0.048 0.000 0.901 285 G N 1.360 110.191 108.800 0.051 0.000 2.353 285 G HA2 0.315 4.275 3.960 0.000 0.000 0.239 285 G HA3 0.315 4.275 3.960 0.000 0.000 0.239 285 G C 0.917 175.866 174.900 0.082 0.000 1.295 285 G CA 0.302 45.437 45.100 0.058 0.000 0.884 285 G HN 0.901 nan 8.290 nan 0.000 0.537 286 G N 0.962 109.824 108.800 0.104 0.000 2.132 286 G HA2 -0.073 3.887 3.960 0.000 0.000 0.228 286 G HA3 -0.073 3.887 3.960 0.000 0.000 0.228 286 G C 0.255 175.310 174.900 0.259 0.000 1.000 286 G CA 0.491 45.715 45.100 0.206 0.000 0.693 286 G HN 1.273 nan 8.290 nan 0.000 0.515 287 T N -0.727 113.923 114.554 0.161 0.000 2.883 287 T HA 0.836 5.186 4.350 0.000 0.000 0.301 287 T C -0.241 174.523 174.700 0.108 0.000 1.158 287 T CA 0.150 62.333 62.100 0.138 0.000 1.007 287 T CB 2.201 71.124 68.868 0.092 0.000 1.186 287 T HN 1.570 nan 8.240 nan 0.000 0.499 288 A N 0.632 123.491 122.820 0.065 0.000 2.355 288 A HA 0.939 5.260 4.320 0.000 0.000 0.317 288 A C 0.072 177.687 177.584 0.052 0.000 1.094 288 A CA -0.586 51.496 52.037 0.074 0.000 0.764 288 A CB 1.387 20.398 19.000 0.019 0.000 1.230 288 A HN 1.120 nan 8.150 nan 0.000 0.448 289 G N -0.485 108.409 108.800 0.157 0.000 2.630 289 G HA2 0.828 4.788 3.960 0.000 0.000 0.296 289 G HA3 0.828 4.788 3.960 0.000 0.000 0.296 289 G C -0.776 174.276 174.900 0.253 0.000 1.285 289 G CA -0.117 45.096 45.100 0.188 0.000 0.958 289 G HN 1.747 nan 8.290 nan 0.000 0.479 290 A N -0.868 122.127 122.820 0.291 0.000 2.455 290 A HA 0.903 5.223 4.320 0.000 0.000 0.300 290 A C -0.431 177.366 177.584 0.355 0.000 1.040 290 A CA -0.055 52.196 52.037 0.356 0.000 0.697 290 A CB 1.629 20.866 19.000 0.394 0.000 1.265 290 A HN 2.093 nan 8.150 nan 0.000 0.407 291 A N 1.360 124.339 122.820 0.265 0.000 2.356 291 A HA 0.769 5.089 4.320 0.000 0.000 0.310 291 A C -1.314 176.422 177.584 0.253 0.000 1.075 291 A CA -0.391 51.693 52.037 0.078 0.000 0.746 291 A CB 0.784 19.680 19.000 -0.174 0.000 1.221 291 A HN 1.436 nan 8.150 nan 0.000 0.443 292 F N 2.572 122.602 119.950 0.133 0.000 2.436 292 F HA 0.708 5.235 4.527 0.000 0.000 0.340 292 F C -1.142 174.766 175.800 0.180 0.000 1.113 292 F CA -0.638 57.489 58.000 0.212 0.000 1.022 292 F CB 1.294 40.498 39.000 0.339 0.000 1.128 292 F HN 0.603 nan 8.300 nan 0.000 0.466 293 Y N 3.228 123.416 120.300 -0.187 0.000 2.513 293 Y HA 0.474 5.024 4.550 0.000 0.000 0.340 293 Y C -1.203 174.478 175.900 -0.365 0.000 1.055 293 Y CA -0.954 57.008 58.100 -0.230 0.000 1.020 293 Y CB 2.077 40.281 38.460 -0.427 0.000 1.301 293 Y HN 0.529 nan 8.280 nan 0.000 0.453 294 T N 6.882 120.895 114.554 -0.901 0.000 2.788 294 T HA 0.379 4.730 4.350 0.000 0.000 0.296 294 T C -0.768 173.318 174.700 -1.025 0.000 1.009 294 T CA -0.303 61.404 62.100 -0.654 0.000 0.949 294 T CB -0.367 68.343 68.868 -0.264 0.000 0.946 294 T HN 0.358 nan 8.240 nan 0.000 0.453 295 F N 2.924 122.529 119.950 -0.576 0.000 2.572 295 F HA 0.204 4.731 4.527 0.000 0.000 0.370 295 F C 1.793 177.461 175.800 -0.220 0.000 1.103 295 F CA -0.050 57.736 58.000 -0.357 0.000 1.286 295 F CB 0.669 39.547 39.000 -0.204 0.000 1.105 295 F HN 0.318 nan 8.300 nan 0.000 0.583 296 R N 0.994 121.522 120.500 0.048 0.000 2.487 296 R HA 0.200 4.541 4.340 0.000 0.000 0.272 296 R C -0.424 175.866 176.300 -0.017 0.000 0.928 296 R CA 0.149 56.245 56.100 -0.006 0.000 1.077 296 R CB 0.530 30.793 30.300 -0.062 0.000 1.265 296 R HN 0.567 nan 8.270 nan 0.000 0.537 297 Q N 0.703 120.574 119.800 0.119 0.000 2.359 297 Q HA 0.457 4.797 4.340 0.000 0.000 0.274 297 Q C -2.548 173.613 176.000 0.269 0.000 1.074 297 Q CA -1.910 53.875 55.803 -0.030 0.000 0.810 297 Q CB 3.440 32.005 28.738 -0.289 0.000 1.342 297 Q HN -0.062 nan 8.270 nan 0.000 0.427 298 P HA 0.562 nan 4.420 nan 0.000 0.282 298 P C 0.027 177.563 177.300 0.394 0.000 1.287 298 P CA 0.201 63.491 63.100 0.316 0.000 0.792 298 P CB 1.120 32.975 31.700 0.259 0.000 1.163 299 G N -1.857 107.128 108.800 0.307 0.000 2.422 299 G HA2 -0.040 3.920 3.960 0.000 0.000 0.607 299 G HA3 -0.040 3.920 3.960 0.000 0.000 0.607 299 G C -1.329 173.720 174.900 0.249 0.000 1.270 299 G CA -0.532 44.708 45.100 0.234 0.000 0.992 299 G HN 0.447 nan 8.290 nan 0.000 0.499 300 V N 0.796 120.790 119.914 0.134 0.000 2.509 300 V HA 0.655 4.776 4.120 0.000 0.000 0.284 300 V C -0.384 175.782 176.094 0.121 0.000 1.047 300 V CA -0.213 62.180 62.300 0.155 0.000 0.952 300 V CB 0.963 32.800 31.823 0.023 0.000 0.988 300 V HN 0.632 nan 8.190 nan 0.000 0.469 301 Y N 1.813 122.231 120.300 0.196 0.000 2.524 301 Y HA 0.756 5.306 4.550 0.000 0.000 0.344 301 Y C 0.287 176.363 175.900 0.294 0.000 1.012 301 Y CA -0.831 57.427 58.100 0.264 0.000 1.068 301 Y CB 2.090 40.771 38.460 0.369 0.000 1.249 301 Y HN 0.681 nan 8.280 nan 0.000 0.468 302 A N 2.014 125.113 122.820 0.465 0.000 2.331 302 A HA 0.593 4.913 4.320 0.000 0.000 0.320 302 A C -2.157 175.752 177.584 0.542 0.000 1.138 302 A CA -0.608 51.723 52.037 0.490 0.000 0.790 302 A CB 0.402 19.646 19.000 0.407 0.000 1.206 302 A HN 0.671 nan 8.150 nan 0.000 0.470 303 Y N 3.276 123.830 120.300 0.423 0.000 2.342 303 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 303 Y C -0.216 175.904 175.900 0.367 0.000 0.965 303 Y CA -0.543 57.778 58.100 0.369 0.000 1.159 303 Y CB 1.411 40.090 38.460 0.364 0.000 1.157 303 Y HN 0.903 nan 8.280 nan 0.000 0.486 304 V N 3.200 123.035 119.914 -0.132 0.000 3.181 304 V HA 0.564 4.685 4.120 0.000 0.000 0.308 304 V C -1.145 174.843 176.094 -0.177 0.000 1.214 304 V CA -1.226 61.009 62.300 -0.109 0.000 1.053 304 V CB 2.004 33.657 31.823 -0.284 0.000 1.069 304 V HN 0.797 nan 8.190 nan 0.000 0.441 305 N N 1.190 119.811 118.700 -0.132 0.000 2.430 305 N HA 0.161 4.901 4.740 0.000 0.000 0.265 305 N C 0.302 175.700 175.510 -0.186 0.000 1.100 305 N CA 0.020 52.990 53.050 -0.133 0.000 0.961 305 N CB 0.438 38.852 38.487 -0.122 0.000 1.075 305 N HN 0.966 nan 8.380 nan 0.000 0.478 306 H N 3.154 122.092 119.070 -0.219 0.000 2.682 306 H HA 0.026 4.582 4.556 0.000 0.000 0.293 306 H C -0.466 174.778 175.328 -0.140 0.000 1.080 306 H CA 0.186 56.119 56.048 -0.191 0.000 1.189 306 H CB -0.286 29.344 29.762 -0.219 0.000 1.311 306 H HN 0.623 nan 8.280 nan 0.000 0.599 307 N N 0.778 119.434 118.700 -0.072 0.000 2.558 307 N HA 0.060 4.800 4.740 0.000 0.000 0.233 307 N C 1.115 176.552 175.510 -0.121 0.000 1.038 307 N CA -0.341 52.679 53.050 -0.050 0.000 0.934 307 N CB 0.477 38.931 38.487 -0.056 0.000 1.175 307 N HN 0.182 nan 8.380 nan 0.000 0.512 308 L N 3.050 124.202 121.223 -0.118 0.000 2.351 308 L HA -0.205 4.135 4.340 0.000 0.000 0.220 308 L C 1.647 178.520 176.870 0.006 0.000 1.127 308 L CA 0.958 55.758 54.840 -0.066 0.000 0.786 308 L CB -0.379 41.683 42.059 0.004 0.000 0.914 308 L HN 0.734 nan 8.230 nan 0.000 0.443 309 I N -0.463 120.087 120.570 -0.033 0.000 2.277 309 I HA -0.193 3.977 4.170 0.000 0.000 0.243 309 I C 2.384 178.451 176.117 -0.084 0.000 1.094 309 I CA 1.059 62.341 61.300 -0.030 0.000 1.393 309 I CB -0.221 37.760 38.000 -0.032 0.000 1.078 309 I HN 0.240 nan 8.210 nan 0.000 0.417 310 E N 1.213 121.341 120.200 -0.121 0.000 2.153 310 E HA -0.183 4.167 4.350 0.000 0.000 0.194 310 E C 2.233 178.675 176.600 -0.263 0.000 0.988 310 E CA 1.266 57.566 56.400 -0.166 0.000 0.811 310 E CB -0.118 29.492 29.700 -0.150 0.000 0.746 310 E HN 0.521 nan 8.360 nan 0.000 0.466 311 A N 0.751 123.365 122.820 -0.343 0.000 1.861 311 A HA -0.038 4.282 4.320 0.000 0.000 0.212 311 A C 1.651 178.854 177.584 -0.635 0.000 1.199 311 A CA 0.792 52.469 52.037 -0.600 0.000 0.613 311 A CB -0.395 18.106 19.000 -0.832 0.000 0.846 311 A HN 0.140 nan 8.150 nan 0.000 0.446 312 F N -0.355 119.507 119.950 -0.147 0.000 2.754 312 F HA 0.191 4.718 4.527 0.000 0.000 0.297 312 F C 2.234 177.975 175.800 -0.099 0.000 1.122 312 F CA 0.600 58.533 58.000 -0.110 0.000 1.400 312 F CB 0.333 39.276 39.000 -0.094 0.000 1.117 312 F HN 0.159 nan 8.300 nan 0.000 0.587 313 E N -0.285 119.922 120.200 0.012 0.000 2.228 313 E HA 0.214 4.564 4.350 0.000 0.000 0.197 313 E C 2.169 178.718 176.600 -0.085 0.000 0.909 313 E CA 0.492 56.879 56.400 -0.022 0.000 0.911 313 E CB -0.106 29.578 29.700 -0.026 0.000 0.887 313 E HN 0.292 nan 8.360 nan 0.000 0.481 314 L N -0.476 120.670 121.223 -0.128 0.000 2.509 314 L HA 0.220 4.560 4.340 0.000 0.000 0.222 314 L C 1.378 178.148 176.870 -0.167 0.000 1.123 314 L CA 0.819 55.562 54.840 -0.161 0.000 0.856 314 L CB 0.055 42.018 42.059 -0.160 0.000 0.985 314 L HN 0.296 nan 8.230 nan 0.000 0.456 315 G N -0.143 108.530 108.800 -0.213 0.000 2.192 315 G HA2 -0.203 3.758 3.960 0.000 0.000 0.193 315 G HA3 -0.203 3.758 3.960 0.000 0.000 0.193 315 G C 0.503 175.118 174.900 -0.475 0.000 0.999 315 G CA -0.122 44.825 45.100 -0.255 0.000 0.659 315 G HN 0.349 nan 8.290 nan 0.000 0.503 316 A N 0.232 122.690 122.820 -0.604 0.000 3.077 316 A HA 0.823 5.143 4.320 0.000 0.000 0.255 316 A C 0.769 177.638 177.584 -1.193 0.000 1.728 316 A CA 1.377 52.764 52.037 -1.083 0.000 1.383 316 A CB -0.825 17.763 19.000 -0.686 0.000 1.097 316 A HN 2.088 nan 8.150 nan 0.000 0.634 317 A N -0.010 122.225 122.820 -0.973 0.000 2.488 317 A HA 0.810 5.131 4.320 0.000 0.000 0.298 317 A C -0.025 177.530 177.584 -0.049 0.000 1.044 317 A CA 0.078 51.870 52.037 -0.408 0.000 0.693 317 A CB 1.130 19.845 19.000 -0.476 0.000 1.272 317 A HN 1.373 nan 8.150 nan 0.000 0.402 318 G N -0.070 108.915 108.800 0.307 0.000 2.730 318 G HA2 0.711 4.671 3.960 0.000 0.000 0.289 318 G HA3 0.711 4.671 3.960 0.000 0.000 0.289 318 G C -1.208 173.891 174.900 0.332 0.000 1.341 318 G CA -0.526 44.705 45.100 0.218 0.000 0.932 318 G HN 0.837 nan 8.290 nan 0.000 0.481 319 H N -1.405 117.722 119.070 0.095 0.000 2.747 319 H HA 0.550 5.106 4.556 0.000 0.000 0.371 319 H C -1.500 173.832 175.328 0.007 0.000 1.161 319 H CA -0.567 55.567 56.048 0.143 0.000 1.167 319 H CB 2.852 32.692 29.762 0.130 0.000 1.732 319 H HN 0.282 nan 8.280 nan 0.000 0.544 320 F N 1.262 121.371 119.950 0.266 0.000 2.520 320 F HA 0.350 4.877 4.527 0.001 0.000 0.322 320 F C -0.374 175.512 175.800 0.144 0.000 1.103 320 F CA -0.720 57.352 58.000 0.120 0.000 0.926 320 F CB 1.739 40.798 39.000 0.099 0.000 1.154 320 F HN 0.208 nan 8.300 nan 0.000 0.453 321 K N 3.871 124.422 120.400 0.251 0.000 2.425 321 K HA 0.614 4.934 4.320 0.000 0.000 0.259 321 K C -1.406 175.273 176.600 0.132 0.000 0.978 321 K CA -0.640 55.761 56.287 0.190 0.000 0.883 321 K CB 2.082 34.660 32.500 0.129 0.000 1.110 321 K HN 0.292 nan 8.250 nan 0.000 0.436 322 V N 2.523 122.520 119.914 0.138 0.000 2.459 322 V HA 0.297 4.417 4.120 0.000 0.000 0.295 322 V C 0.438 176.585 176.094 0.088 0.000 1.029 322 V CA -0.816 61.497 62.300 0.023 0.000 0.874 322 V CB 1.568 33.346 31.823 -0.074 0.000 0.985 322 V HN 0.880 nan 8.190 nan 0.000 0.438 323 T N 1.069 115.653 114.554 0.050 0.000 2.912 323 T HA 0.913 5.263 4.350 0.000 0.000 0.280 323 T C 0.239 174.985 174.700 0.077 0.000 0.989 323 T CA 0.091 62.235 62.100 0.073 0.000 0.995 323 T CB 1.727 70.628 68.868 0.055 0.000 1.077 323 T HN 1.845 nan 8.240 nan 0.000 0.531 324 G N 0.605 109.458 108.800 0.088 0.000 2.343 324 G HA2 0.243 4.203 3.960 0.000 0.000 0.465 324 G HA3 0.243 4.203 3.960 0.000 0.000 0.465 324 G C -1.122 173.848 174.900 0.116 0.000 1.282 324 G CA -0.441 44.711 45.100 0.087 0.000 0.996 324 G HN 1.164 nan 8.290 nan 0.000 0.521 325 E N -0.182 120.081 120.200 0.105 0.000 2.266 325 E HA 0.452 4.802 4.350 0.000 0.000 0.277 325 E C -0.006 176.696 176.600 0.169 0.000 1.018 325 E CA -1.041 55.442 56.400 0.139 0.000 0.840 325 E CB 1.756 31.519 29.700 0.104 0.000 1.082 325 E HN 0.683 nan 8.360 nan 0.000 0.395 326 W N 3.709 125.042 121.300 0.055 0.000 2.158 326 W HA 0.075 4.735 4.660 0.000 0.000 0.339 326 W C -0.539 176.013 176.519 0.055 0.000 1.294 326 W CA -0.199 57.182 57.345 0.060 0.000 1.231 326 W CB 1.063 30.552 29.460 0.047 0.000 1.143 326 W HN 0.609 nan 8.180 nan 0.000 0.571 327 N N 4.182 122.513 118.700 -0.616 0.000 2.527 327 N HA 0.005 4.745 4.740 0.000 0.000 0.236 327 N C 0.406 175.793 175.510 -0.205 0.000 0.999 327 N CA -0.046 52.815 53.050 -0.315 0.000 0.935 327 N CB 0.588 38.886 38.487 -0.316 0.000 1.132 327 N HN 0.325 nan 8.380 nan 0.000 0.511 328 D N 1.836 122.320 120.400 0.140 0.000 2.178 328 D HA -0.168 4.472 4.640 0.000 0.000 0.201 328 D C 0.983 177.370 176.300 0.144 0.000 0.980 328 D CA 1.086 55.242 54.000 0.260 0.000 0.842 328 D CB 0.245 41.169 40.800 0.207 0.000 0.948 328 D HN 0.635 nan 8.370 nan 0.000 0.472 329 D N 0.009 120.446 120.400 0.061 0.000 2.144 329 D HA -0.052 4.589 4.640 0.000 0.000 0.200 329 D C 2.130 178.449 176.300 0.031 0.000 0.978 329 D CA 0.503 54.528 54.000 0.041 0.000 0.833 329 D CB -0.028 40.782 40.800 0.017 0.000 0.961 329 D HN 0.122 nan 8.370 nan 0.000 0.470 330 L N -1.017 120.198 121.223 -0.013 0.000 2.156 330 L HA 0.102 4.442 4.340 0.000 0.000 0.208 330 L C 1.106 178.004 176.870 0.047 0.000 1.095 330 L CA 0.420 55.249 54.840 -0.019 0.000 0.770 330 L CB -0.045 41.951 42.059 -0.105 0.000 0.914 330 L HN 0.187 nan 8.230 nan 0.000 0.439 331 M N -1.706 117.969 119.600 0.126 0.000 2.523 331 M HA 0.309 4.789 4.480 0.000 0.000 0.287 331 M C -1.515 175.059 176.300 0.457 0.000 1.160 331 M CA -0.177 55.288 55.300 0.274 0.000 0.902 331 M CB 2.323 35.125 32.600 0.337 0.000 1.752 331 M HN -0.218 nan 8.290 nan 0.000 0.504 332 T N 0.891 115.618 114.554 0.288 0.000 2.827 332 T HA 0.382 4.732 4.350 0.000 0.000 0.328 332 T C -1.967 172.782 174.700 0.082 0.000 1.598 332 T CA -0.385 61.831 62.100 0.193 0.000 1.043 332 T CB 1.904 70.873 68.868 0.168 0.000 1.447 332 T HN 0.698 nan 8.240 nan 0.000 0.491 333 S N 2.201 117.906 115.700 0.009 0.000 2.422 333 S HA 0.627 5.097 4.470 0.000 0.000 0.298 333 S C 0.005 174.605 174.600 0.000 0.000 1.118 333 S CA -0.550 57.646 58.200 -0.008 0.000 1.083 333 S CB -0.008 63.161 63.200 -0.051 0.000 0.971 333 S HN 0.575 nan 8.310 nan 0.000 0.478 334 V N 5.476 125.397 119.914 0.012 0.000 2.953 334 V HA 0.281 4.401 4.120 0.000 0.000 0.304 334 V C 0.963 177.058 176.094 0.003 0.000 1.073 334 V CA -0.689 61.619 62.300 0.012 0.000 1.064 334 V CB 1.257 33.091 31.823 0.019 0.000 1.047 334 V HN 0.709 nan 8.190 nan 0.000 0.478 335 V N 0.000 119.916 119.914 0.004 0.000 2.409 335 V HA 0.000 4.120 4.120 0.000 0.000 0.244 335 V CA 0.000 62.300 62.300 0.000 0.000 1.235 335 V CB 0.000 31.825 31.823 0.003 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556