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 3iro_1_D DATA FIRST_RESID 3 DATA SEQUENCE LFKIRMPETV AEGTRLALRA FSLVVAVDEH GGIGDGRSIP WNVPEDMKFF DATA SEQUENCE RDLTTKLRGK NVKPSPAKRN AVVMGRKTWD SIPPKFRPLP GRLNVVLSST DATA SEQUENCE LTTQHLLDGL PDEEKRNLHA DSIVAVNGGL EQALRLLASP NYTPSIETVY DATA SEQUENCE CIGGGSVYAE ALRPPCVHLL QAIYRTTIRA SESSCSVFFR VPESGTEAAA DATA SEQUENCE GIEWQRETIS EELTSANGNE TKYYFEKLIP RNREEEQYLS LVDRIIREGN DATA SEQUENCE VKHDRTGVGT LSIFGAQMRF SLRNNRLPLL TTKRVFWRGV CEELLWFLRG DATA SEQUENCE ETYAKKLSDK GVHIWDDNGS RAFLDSRGLT EYEEMDLGPV YGFQWRHFGA DATA SEQUENCE AYTHHDANYD GQGVDQIKAI VETLKTNPDD RRMLFTAWNP SALPRMALPP DATA SEQUENCE CHLLAQFYVS NGELSCMLYQ RSCDMGLGVP FNIASYALLT ILIAKATGLR DATA SEQUENCE PGELVHTLGD AHVYSNHVEP CNEQLKRVPR AFPYLVFRRE REFLEDYEEG DATA SEQUENCE DMEVIDYAPY PPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.534 176.870 -0.560 0.000 1.165 3 L CA 0.000 54.558 54.840 -0.470 0.000 0.813 3 L CB 0.000 41.679 42.059 -0.634 0.000 0.961 4 F N 1.522 121.402 119.950 -0.115 0.000 2.639 4 F HA 0.429 4.954 4.527 -0.003 0.000 0.300 4 F C 0.733 176.469 175.800 -0.108 0.000 1.109 4 F CA -0.243 57.714 58.000 -0.072 0.000 1.335 4 F CB 0.100 39.090 39.000 -0.016 0.000 1.014 4 F HN -0.198 nan 8.300 nan 0.000 0.537 5 K N 0.572 120.903 120.400 -0.115 0.000 2.166 5 K HA 0.605 4.923 4.320 -0.003 0.000 0.245 5 K C -0.462 176.066 176.600 -0.120 0.000 0.967 5 K CA -0.874 55.302 56.287 -0.186 0.000 0.863 5 K CB 2.266 34.451 32.500 -0.525 0.000 1.107 5 K HN -0.037 nan 8.250 nan 0.000 0.436 6 I N 2.095 122.665 120.570 -0.000 0.000 2.371 6 I HA 0.213 4.382 4.170 -0.003 0.000 0.290 6 I C 0.393 176.654 176.117 0.240 0.000 1.028 6 I CA -0.395 60.952 61.300 0.077 0.000 1.345 6 I CB 0.945 38.979 38.000 0.057 0.000 1.407 6 I HN 0.366 nan 8.210 nan 0.000 0.501 7 R N 7.162 127.806 120.500 0.240 0.000 2.254 7 R HA 0.380 4.719 4.340 -0.003 0.000 0.318 7 R C -0.641 175.730 176.300 0.120 0.000 1.031 7 R CA -0.811 55.468 56.100 0.299 0.000 0.905 7 R CB 0.741 31.186 30.300 0.243 0.000 1.050 7 R HN 0.484 nan 8.270 nan 0.000 0.456 8 M N 6.563 126.202 119.600 0.065 0.000 2.200 8 M HA 0.214 4.693 4.480 -0.003 0.000 0.355 8 M C -1.826 174.463 176.300 -0.018 0.000 1.283 8 M CA -2.418 52.896 55.300 0.023 0.000 1.124 8 M CB 0.445 33.063 32.600 0.030 0.000 1.625 8 M HN 0.534 nan 8.290 nan 0.000 0.463 9 P HA 0.103 nan 4.420 nan 0.000 0.277 9 P C -0.020 177.261 177.300 -0.031 0.000 1.276 9 P CA -0.098 62.988 63.100 -0.023 0.000 0.788 9 P CB 0.364 32.051 31.700 -0.021 0.000 1.114 10 E N -1.381 118.801 120.200 -0.029 0.000 2.435 10 E HA -0.062 4.287 4.350 -0.003 0.000 0.195 10 E C 1.151 177.739 176.600 -0.021 0.000 1.029 10 E CA 0.806 57.189 56.400 -0.029 0.000 0.865 10 E CB -0.898 28.787 29.700 -0.026 0.000 0.833 10 E HN 0.448 nan 8.360 nan 0.000 0.510 11 T N -1.705 112.837 114.554 -0.020 0.000 3.129 11 T HA 0.083 4.431 4.350 -0.003 0.000 0.251 11 T C 1.752 176.441 174.700 -0.018 0.000 1.117 11 T CA 0.260 62.351 62.100 -0.015 0.000 1.034 11 T CB 0.346 69.206 68.868 -0.014 0.000 0.968 11 T HN 0.090 nan 8.240 nan 0.000 0.526 12 V N 1.518 121.417 119.914 -0.025 0.000 2.317 12 V HA -0.155 3.963 4.120 -0.003 0.000 0.251 12 V C 2.618 178.692 176.094 -0.034 0.000 1.065 12 V CA 2.180 64.459 62.300 -0.036 0.000 1.049 12 V CB -1.245 30.564 31.823 -0.023 0.000 0.651 12 V HN 0.727 nan 8.190 nan 0.000 0.450 13 A N 0.534 123.348 122.820 -0.010 0.000 1.861 13 A HA -0.172 4.147 4.320 -0.003 0.000 0.214 13 A C 1.957 179.557 177.584 0.027 0.000 1.322 13 A CA 1.552 53.598 52.037 0.014 0.000 0.601 13 A CB -1.153 17.857 19.000 0.016 0.000 0.966 13 A HN 0.781 nan 8.150 nan 0.000 0.471 14 E N -0.406 119.807 120.200 0.022 0.000 2.217 14 E HA -0.272 4.077 4.350 -0.003 0.000 0.219 14 E C 1.732 178.351 176.600 0.032 0.000 1.070 14 E CA 1.948 58.364 56.400 0.026 0.000 0.889 14 E CB -1.405 28.304 29.700 0.015 0.000 0.768 14 E HN 0.524 nan 8.360 nan 0.000 0.465 15 G N 0.633 109.447 108.800 0.023 0.000 2.507 15 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.221 15 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.221 15 G C 1.295 176.225 174.900 0.050 0.000 1.119 15 G CA 1.540 46.656 45.100 0.027 0.000 0.751 15 G HN 0.546 nan 8.290 nan 0.000 0.574 16 T N -2.998 111.600 114.554 0.074 0.000 3.732 16 T HA 0.531 4.879 4.350 -0.003 0.000 0.234 16 T C -0.247 174.534 174.700 0.135 0.000 1.146 16 T CA -0.719 61.452 62.100 0.117 0.000 1.454 16 T CB 0.643 69.620 68.868 0.182 0.000 0.910 16 T HN 0.193 nan 8.240 nan 0.000 0.640 17 R N 1.552 122.108 120.500 0.093 0.000 2.294 17 R HA 0.538 4.876 4.340 -0.003 0.000 0.319 17 R C -0.357 175.982 176.300 0.064 0.000 0.984 17 R CA -1.050 55.100 56.100 0.083 0.000 0.861 17 R CB 0.661 30.998 30.300 0.062 0.000 1.104 17 R HN 0.399 nan 8.270 nan 0.000 0.451 18 L N 4.973 126.229 121.223 0.054 0.000 2.700 18 L HA -0.013 4.325 4.340 -0.003 0.000 0.272 18 L C 0.848 177.730 176.870 0.021 0.000 1.176 18 L CA 0.824 55.679 54.840 0.027 0.000 0.961 18 L CB 0.670 42.728 42.059 -0.003 0.000 1.249 18 L HN 0.916 nan 8.230 nan 0.000 0.487 19 A N 6.145 128.979 122.820 0.023 0.000 1.854 19 A HA 0.157 4.476 4.320 -0.003 0.000 0.214 19 A C 0.692 178.284 177.584 0.013 0.000 1.192 19 A CA 0.959 53.011 52.037 0.024 0.000 0.611 19 A CB -0.179 18.842 19.000 0.034 0.000 0.832 19 A HN 0.600 nan 8.150 nan 0.000 0.442 20 L N -1.116 120.108 121.223 0.001 0.000 2.401 20 L HA 0.542 4.880 4.340 -0.003 0.000 0.266 20 L C -0.282 176.553 176.870 -0.058 0.000 0.991 20 L CA -1.105 53.733 54.840 -0.003 0.000 0.818 20 L CB 1.949 44.032 42.059 0.040 0.000 1.321 20 L HN 0.219 nan 8.230 nan 0.000 0.413 21 R N 1.918 122.388 120.500 -0.049 0.000 2.410 21 R HA 0.640 4.978 4.340 -0.003 0.000 0.288 21 R C -0.237 176.033 176.300 -0.051 0.000 1.051 21 R CA -0.015 56.027 56.100 -0.096 0.000 1.021 21 R CB 1.261 31.531 30.300 -0.049 0.000 1.032 21 R HN 0.710 nan 8.270 nan 0.000 0.481 22 A N 3.625 126.327 122.820 -0.197 0.000 2.386 22 A HA 0.473 4.791 4.320 -0.003 0.000 0.246 22 A C -0.504 177.176 177.584 0.159 0.000 1.089 22 A CA 0.329 52.320 52.037 -0.076 0.000 0.790 22 A CB -0.203 18.692 19.000 -0.175 0.000 1.042 22 A HN 0.772 nan 8.150 nan 0.000 0.497 23 F N -2.060 117.882 119.950 -0.013 0.000 2.773 23 F HA 0.714 5.240 4.527 -0.002 0.000 0.314 23 F C -0.542 175.287 175.800 0.049 0.000 1.160 23 F CA -0.689 57.299 58.000 -0.021 0.000 0.920 23 F CB 0.804 39.803 39.000 -0.002 0.000 1.323 23 F HN 0.447 nan 8.300 nan 0.000 0.457 24 S N 1.536 117.350 115.700 0.190 0.000 2.600 24 S HA 0.763 5.231 4.470 -0.003 0.000 0.300 24 S C -1.604 173.325 174.600 0.549 0.000 1.087 24 S CA -0.839 57.495 58.200 0.223 0.000 0.965 24 S CB 1.958 65.330 63.200 0.288 0.000 1.089 24 S HN 0.870 nan 8.310 nan 0.000 0.496 25 L N 2.321 123.850 121.223 0.509 0.000 2.356 25 L HA 0.740 5.079 4.340 -0.003 0.000 0.277 25 L C -1.672 175.508 176.870 0.516 0.000 0.996 25 L CA -0.652 54.523 54.840 0.559 0.000 0.822 25 L CB 1.197 43.555 42.059 0.499 0.000 1.256 25 L HN 0.451 nan 8.230 nan 0.000 0.413 26 V N 5.449 125.652 119.914 0.482 0.000 2.513 26 V HA 0.728 4.846 4.120 -0.003 0.000 0.299 26 V C -0.419 175.827 176.094 0.254 0.000 1.035 26 V CA -0.566 61.957 62.300 0.371 0.000 0.889 26 V CB 1.821 33.820 31.823 0.293 0.000 0.988 26 V HN 0.569 nan 8.190 nan 0.000 0.440 27 V N 2.976 122.935 119.914 0.074 0.000 3.167 27 V HA 0.911 5.029 4.120 -0.003 0.000 0.293 27 V C -1.163 174.873 176.094 -0.097 0.000 1.379 27 V CA -0.017 62.190 62.300 -0.154 0.000 1.019 27 V CB 2.471 33.751 31.823 -0.905 0.000 1.115 27 V HN 1.272 nan 8.190 nan 0.000 0.442 28 A N 4.099 126.903 122.820 -0.027 0.000 2.371 28 A HA 0.968 5.286 4.320 -0.003 0.000 0.311 28 A C -0.868 176.807 177.584 0.151 0.000 1.068 28 A CA -0.041 52.053 52.037 0.095 0.000 0.744 28 A CB 1.741 20.909 19.000 0.280 0.000 1.239 28 A HN 2.017 nan 8.150 nan 0.000 0.435 29 V N -0.056 119.824 119.914 -0.058 0.000 3.078 29 V HA 0.793 4.911 4.120 -0.003 0.000 0.311 29 V C -0.574 175.215 176.094 -0.508 0.000 1.138 29 V CA -0.891 61.339 62.300 -0.117 0.000 1.007 29 V CB 1.832 33.613 31.823 -0.070 0.000 1.045 29 V HN 0.961 nan 8.190 nan 0.000 0.432 30 D N 0.694 120.748 120.400 -0.577 0.000 2.433 30 D HA 0.190 4.829 4.640 -0.003 0.000 0.255 30 D C 0.884 176.957 176.300 -0.378 0.000 1.226 30 D CA -0.305 53.291 54.000 -0.674 0.000 1.015 30 D CB 0.497 40.966 40.800 -0.552 0.000 1.091 30 D HN 0.623 nan 8.370 nan 0.000 0.527 31 E N -0.875 119.081 120.200 -0.407 0.000 2.273 31 E HA -0.208 4.141 4.350 -0.003 0.000 0.198 31 E C 0.991 177.315 176.600 -0.460 0.000 1.002 31 E CA 1.069 57.220 56.400 -0.415 0.000 0.828 31 E CB -0.246 29.157 29.700 -0.495 0.000 0.747 31 E HN 0.512 nan 8.360 nan 0.000 0.491 32 H N -0.862 118.180 119.070 -0.047 0.000 2.505 32 H HA 0.214 4.768 4.556 -0.003 0.000 0.289 32 H C 1.355 176.718 175.328 0.058 0.000 1.052 32 H CA 0.584 56.623 56.048 -0.015 0.000 1.156 32 H CB 0.768 30.531 29.762 0.002 0.000 1.507 32 H HN 0.276 nan 8.280 nan 0.000 0.548 33 G N 0.945 109.807 108.800 0.104 0.000 2.168 33 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.263 33 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.263 33 G C 0.890 175.982 174.900 0.321 0.000 0.977 33 G CA 0.256 45.464 45.100 0.180 0.000 0.659 33 G HN 0.699 nan 8.290 nan 0.000 0.533 34 G N -0.067 108.957 108.800 0.373 0.000 2.406 34 G HA2 0.547 4.506 3.960 -0.003 0.000 0.251 34 G HA3 0.547 4.506 3.960 -0.003 0.000 0.251 34 G C 1.270 176.377 174.900 0.346 0.000 1.271 34 G CA -0.075 45.253 45.100 0.380 0.000 0.859 34 G HN 1.031 nan 8.290 nan 0.000 0.540 35 I N 0.382 121.133 120.570 0.302 0.000 3.030 35 I HA 0.438 4.607 4.170 -0.003 0.000 0.270 35 I C 0.903 177.207 176.117 0.311 0.000 1.211 35 I CA 0.339 61.856 61.300 0.361 0.000 1.479 35 I CB 0.037 38.189 38.000 0.252 0.000 1.105 35 I HN 0.643 nan 8.210 nan 0.000 0.447 36 G N 2.471 111.403 108.800 0.220 0.000 2.088 36 G HA2 0.015 3.973 3.960 -0.003 0.000 0.222 36 G HA3 0.015 3.973 3.960 -0.003 0.000 0.222 36 G C -0.082 174.809 174.900 -0.014 0.000 1.690 36 G CA -0.149 44.952 45.100 0.003 0.000 0.923 36 G HN 0.382 nan 8.290 nan 0.000 0.730 37 D N 0.828 121.233 120.400 0.008 0.000 4.047 37 D HA -0.055 4.584 4.640 -0.003 0.000 0.199 37 D C 1.813 178.090 176.300 -0.037 0.000 1.319 37 D CA 3.489 57.484 54.000 -0.008 0.000 0.865 37 D CB -0.210 40.580 40.800 -0.016 0.000 0.911 37 D HN 2.022 nan 8.370 nan 0.000 0.579 38 G N -2.868 105.897 108.800 -0.058 0.000 3.578 38 G HA2 -0.069 3.890 3.960 -0.003 0.000 0.220 38 G HA3 -0.069 3.890 3.960 -0.003 0.000 0.220 38 G C 1.120 175.981 174.900 -0.065 0.000 0.933 38 G CA 0.150 45.217 45.100 -0.055 0.000 0.847 38 G HN 0.207 nan 8.290 nan 0.000 0.612 39 R N -0.147 120.304 120.500 -0.081 0.000 2.470 39 R HA 0.443 4.781 4.340 -0.003 0.000 0.210 39 R C 0.650 176.875 176.300 -0.124 0.000 0.873 39 R CA 0.970 57.016 56.100 -0.090 0.000 1.015 39 R CB 0.647 30.901 30.300 -0.077 0.000 1.348 39 R HN 0.391 nan 8.270 nan 0.000 0.650 40 S N -0.270 115.339 115.700 -0.152 0.000 2.705 40 S HA 0.589 5.057 4.470 -0.003 0.000 0.280 40 S C -1.214 173.193 174.600 -0.321 0.000 1.174 40 S CA -0.652 57.422 58.200 -0.211 0.000 0.823 40 S CB 1.334 64.422 63.200 -0.187 0.000 1.162 40 S HN 0.065 nan 8.310 nan 0.000 0.487 41 I N 3.268 123.573 120.570 -0.443 0.000 2.578 41 I HA 0.315 4.484 4.170 -0.003 0.000 0.284 41 I C -1.498 174.149 176.117 -0.784 0.000 1.156 41 I CA -2.019 58.783 61.300 -0.829 0.000 1.165 41 I CB 1.327 38.851 38.000 -0.793 0.000 1.567 41 I HN 0.545 nan 8.210 nan 0.000 0.546 42 P HA -0.208 nan 4.420 nan 0.000 0.222 42 P C -0.131 177.076 177.300 -0.156 0.000 1.154 42 P CA 1.673 64.608 63.100 -0.275 0.000 0.874 42 P CB -0.173 31.481 31.700 -0.076 0.000 0.787 43 W N 0.457 121.735 121.300 -0.037 0.000 2.322 43 W HA 0.510 5.169 4.660 -0.002 0.000 0.307 43 W C -0.387 176.095 176.519 -0.062 0.000 1.220 43 W CA -0.976 56.342 57.345 -0.046 0.000 1.210 43 W CB -0.710 28.722 29.460 -0.046 0.000 1.223 43 W HN -0.104 nan 8.180 nan 0.000 0.511 44 N N 2.172 120.934 118.700 0.103 0.000 2.531 44 N HA 0.369 5.107 4.740 -0.003 0.000 0.268 44 N C -1.682 173.833 175.510 0.009 0.000 1.023 44 N CA -0.382 52.681 53.050 0.021 0.000 0.896 44 N CB 1.674 40.150 38.487 -0.019 0.000 1.233 44 N HN 0.201 nan 8.380 nan 0.000 0.512 45 V N 6.124 126.025 119.914 -0.022 0.000 2.293 45 V HA 0.336 4.454 4.120 -0.003 0.000 0.275 45 V C -1.211 174.817 176.094 -0.110 0.000 1.021 45 V CA -1.360 60.865 62.300 -0.125 0.000 0.815 45 V CB 1.468 33.112 31.823 -0.299 0.000 1.025 45 V HN 0.599 nan 8.190 nan 0.000 0.448 46 P HA -0.213 nan 4.420 nan 0.000 0.216 46 P C 1.128 178.428 177.300 0.001 0.000 1.154 46 P CA 1.442 64.529 63.100 -0.021 0.000 0.865 46 P CB 0.688 32.384 31.700 -0.007 0.000 0.789 47 E N -0.016 120.159 120.200 -0.043 0.000 2.118 47 E HA -0.197 4.151 4.350 -0.003 0.000 0.195 47 E C 1.912 178.631 176.600 0.198 0.000 0.992 47 E CA 1.725 58.164 56.400 0.065 0.000 0.804 47 E CB -1.004 28.731 29.700 0.058 0.000 0.741 47 E HN 0.385 nan 8.360 nan 0.000 0.458 48 D N -1.182 119.273 120.400 0.091 0.000 2.162 48 D HA -0.100 4.538 4.640 -0.003 0.000 0.203 48 D C 1.748 178.223 176.300 0.292 0.000 0.967 48 D CA 0.662 54.854 54.000 0.321 0.000 0.840 48 D CB 0.079 40.964 40.800 0.141 0.000 0.972 48 D HN -0.008 nan 8.370 nan 0.000 0.482 49 M N 0.730 120.411 119.600 0.136 0.000 2.065 49 M HA -0.138 4.341 4.480 -0.003 0.000 0.259 49 M C 1.974 178.367 176.300 0.155 0.000 1.069 49 M CA 1.711 57.076 55.300 0.108 0.000 1.110 49 M CB -0.403 32.218 32.600 0.035 0.000 1.328 49 M HN -0.086 nan 8.290 nan 0.000 0.405 50 K N -1.029 119.443 120.400 0.120 0.000 2.009 50 K HA -0.240 4.079 4.320 -0.003 0.000 0.210 50 K C 1.950 178.604 176.600 0.090 0.000 1.049 50 K CA 2.009 58.346 56.287 0.083 0.000 0.929 50 K CB -0.657 31.891 32.500 0.080 0.000 0.714 50 K HN 0.288 nan 8.250 nan 0.000 0.440 51 F N 1.237 121.206 119.950 0.032 0.000 2.065 51 F HA -0.267 4.259 4.527 -0.003 0.000 0.298 51 F C 1.883 177.629 175.800 -0.089 0.000 1.112 51 F CA 1.880 59.843 58.000 -0.062 0.000 1.212 51 F CB -1.037 37.915 39.000 -0.080 0.000 0.975 51 F HN 0.180 nan 8.300 nan 0.000 0.476 52 F N 1.474 121.195 119.950 -0.381 0.000 2.043 52 F HA -0.280 4.245 4.527 -0.003 0.000 0.297 52 F C 2.778 178.296 175.800 -0.469 0.000 1.118 52 F CA 2.684 60.380 58.000 -0.507 0.000 1.202 52 F CB -0.945 37.940 39.000 -0.191 0.000 0.965 52 F HN 0.035 nan 8.300 nan 0.000 0.482 53 R N 0.268 120.598 120.500 -0.284 0.000 2.094 53 R HA -0.220 4.119 4.340 -0.003 0.000 0.239 53 R C 2.031 178.074 176.300 -0.428 0.000 1.137 53 R CA 2.354 58.247 56.100 -0.345 0.000 0.943 53 R CB -0.727 29.504 30.300 -0.115 0.000 0.850 53 R HN 0.334 nan 8.270 nan 0.000 0.433 54 D N 0.525 120.719 120.400 -0.343 0.000 2.087 54 D HA -0.197 4.441 4.640 -0.003 0.000 0.192 54 D C 1.869 177.902 176.300 -0.445 0.000 0.993 54 D CA 1.206 55.024 54.000 -0.305 0.000 0.828 54 D CB -0.547 40.141 40.800 -0.187 0.000 0.968 54 D HN 0.138 nan 8.370 nan 0.000 0.448 55 L N 0.905 121.707 121.223 -0.703 0.000 1.951 55 L HA -0.252 4.086 4.340 -0.003 0.000 0.222 55 L C 2.437 178.802 176.870 -0.842 0.000 1.078 55 L CA 3.077 57.407 54.840 -0.850 0.000 0.778 55 L CB -1.505 39.727 42.059 -1.379 0.000 0.893 55 L HN 0.263 nan 8.230 nan 0.000 0.436 56 T N -5.208 108.673 114.554 -1.122 0.000 2.929 56 T HA -0.119 4.230 4.350 -0.003 0.000 0.271 56 T C 1.580 176.063 174.700 -0.361 0.000 1.085 56 T CA 1.656 63.187 62.100 -0.949 0.000 1.125 56 T CB -0.866 67.411 68.868 -0.986 0.000 0.874 56 T HN 0.491 nan 8.240 nan 0.000 0.494 57 T N 0.990 115.330 114.554 -0.356 0.000 2.837 57 T HA 0.164 4.512 4.350 -0.003 0.000 0.248 57 T C 0.908 175.540 174.700 -0.112 0.000 1.033 57 T CA 0.188 62.175 62.100 -0.188 0.000 1.150 57 T CB -0.042 68.713 68.868 -0.188 0.000 0.865 57 T HN 0.396 nan 8.240 nan 0.000 0.425 58 K N 1.211 121.530 120.400 -0.135 0.000 2.455 58 K HA 0.209 4.527 4.320 -0.003 0.000 0.269 58 K C -0.354 176.226 176.600 -0.035 0.000 0.972 58 K CA 0.211 56.450 56.287 -0.080 0.000 0.938 58 K CB 0.221 32.665 32.500 -0.092 0.000 0.931 58 K HN 0.197 nan 8.250 nan 0.000 0.507 59 L N 1.542 122.756 121.223 -0.016 0.000 2.304 59 L HA 0.375 4.714 4.340 -0.003 0.000 0.268 59 L C 1.455 178.326 176.870 0.002 0.000 1.010 59 L CA -0.791 54.053 54.840 0.006 0.000 0.813 59 L CB 1.377 43.442 42.059 0.009 0.000 1.315 59 L HN 0.576 nan 8.230 nan 0.000 0.445 60 R N 0.413 120.918 120.500 0.009 0.000 2.254 60 R HA 0.137 4.475 4.340 -0.003 0.000 0.195 60 R C 0.957 177.258 176.300 0.002 0.000 0.957 60 R CA 0.291 56.392 56.100 0.001 0.000 1.024 60 R CB 0.044 30.343 30.300 -0.002 0.000 0.952 60 R HN 0.803 nan 8.270 nan 0.000 0.484 61 G N 2.297 111.103 108.800 0.010 0.000 2.504 61 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.291 61 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.291 61 G C 0.650 175.556 174.900 0.010 0.000 1.345 61 G CA -0.143 44.965 45.100 0.014 0.000 1.090 61 G HN 0.276 nan 8.290 nan 0.000 0.591 62 K N -1.287 119.122 120.400 0.013 0.000 2.486 62 K HA -0.000 4.318 4.320 -0.003 0.000 0.194 62 K C 0.613 177.218 176.600 0.007 0.000 1.033 62 K CA 0.743 57.036 56.287 0.010 0.000 1.004 62 K CB 0.051 32.559 32.500 0.013 0.000 0.798 62 K HN 0.374 nan 8.250 nan 0.000 0.495 63 N N 1.083 119.788 118.700 0.008 0.000 2.576 63 N HA 0.056 4.794 4.740 -0.003 0.000 0.269 63 N C 0.197 175.708 175.510 0.001 0.000 1.058 63 N CA -0.451 52.602 53.050 0.005 0.000 0.860 63 N CB 1.882 40.374 38.487 0.008 0.000 1.249 63 N HN 0.049 nan 8.380 nan 0.000 0.525 64 V N 0.286 120.197 119.914 -0.004 0.000 3.590 64 V HA 0.198 4.317 4.120 -0.003 0.000 0.272 64 V C 0.277 176.363 176.094 -0.014 0.000 1.233 64 V CA 0.539 62.833 62.300 -0.011 0.000 1.182 64 V CB -0.859 30.952 31.823 -0.019 0.000 0.901 64 V HN 0.418 nan 8.190 nan 0.000 0.485 65 K N 3.138 123.533 120.400 -0.008 0.000 2.234 65 K HA 0.486 4.805 4.320 -0.003 0.000 0.277 65 K C -2.456 174.143 176.600 -0.001 0.000 1.038 65 K CA -2.064 54.218 56.287 -0.008 0.000 0.888 65 K CB 1.697 34.194 32.500 -0.005 0.000 1.091 65 K HN 0.294 nan 8.250 nan 0.000 0.467 66 P HA 0.101 nan 4.420 nan 0.000 0.272 66 P C -0.453 176.854 177.300 0.012 0.000 1.230 66 P CA -0.201 62.903 63.100 0.006 0.000 0.788 66 P CB 0.971 32.673 31.700 0.004 0.000 0.949 67 S N 0.022 115.733 115.700 0.018 0.000 2.671 67 S HA 0.546 5.014 4.470 -0.003 0.000 0.277 67 S C -2.442 172.173 174.600 0.026 0.000 1.165 67 S CA -1.254 56.958 58.200 0.019 0.000 0.822 67 S CB 1.318 64.528 63.200 0.017 0.000 1.150 67 S HN 0.107 nan 8.310 nan 0.000 0.479 68 P HA 0.184 nan 4.420 nan 0.000 0.218 68 P C 1.527 178.846 177.300 0.031 0.000 1.152 68 P CA 1.613 64.732 63.100 0.032 0.000 0.826 68 P CB -0.169 31.546 31.700 0.025 0.000 0.790 69 A N -1.105 121.729 122.820 0.023 0.000 1.972 69 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 69 A C 1.288 178.889 177.584 0.028 0.000 1.169 69 A CA 1.408 53.458 52.037 0.021 0.000 0.635 69 A CB -0.658 18.352 19.000 0.017 0.000 0.810 69 A HN 0.099 nan 8.150 nan 0.000 0.446 70 K N -0.321 120.097 120.400 0.030 0.000 2.601 70 K HA 0.469 4.787 4.320 -0.003 0.000 0.249 70 K C -0.619 176.001 176.600 0.032 0.000 0.966 70 K CA -0.529 55.777 56.287 0.032 0.000 0.827 70 K CB 0.884 33.401 32.500 0.028 0.000 1.178 70 K HN 0.570 nan 8.250 nan 0.000 0.437 71 R N 1.613 122.136 120.500 0.038 0.000 2.741 71 R HA 0.498 4.837 4.340 -0.003 0.000 0.274 71 R C -1.084 175.239 176.300 0.039 0.000 1.029 71 R CA -1.023 55.098 56.100 0.036 0.000 0.880 71 R CB 0.501 30.825 30.300 0.039 0.000 1.264 71 R HN 0.393 nan 8.270 nan 0.000 0.465 72 N N -0.454 118.271 118.700 0.042 0.000 2.463 72 N HA 0.549 5.288 4.740 -0.003 0.000 0.270 72 N C -0.968 174.572 175.510 0.049 0.000 1.205 72 N CA -0.082 53.001 53.050 0.056 0.000 0.974 72 N CB 1.715 40.279 38.487 0.128 0.000 1.197 72 N HN 0.663 nan 8.380 nan 0.000 0.504 73 A N 0.401 123.244 122.820 0.037 0.000 2.365 73 A HA 0.637 4.956 4.320 -0.003 0.000 0.318 73 A C -0.774 176.843 177.584 0.054 0.000 1.091 73 A CA -0.592 51.452 52.037 0.012 0.000 0.763 73 A CB 1.124 20.092 19.000 -0.052 0.000 1.248 73 A HN 0.368 nan 8.150 nan 0.000 0.442 74 V N 2.450 122.391 119.914 0.044 0.000 2.540 74 V HA 0.513 4.631 4.120 -0.003 0.000 0.302 74 V C -0.737 175.375 176.094 0.030 0.000 1.035 74 V CA -0.354 61.999 62.300 0.087 0.000 0.873 74 V CB 1.851 33.738 31.823 0.107 0.000 0.992 74 V HN 0.700 nan 8.190 nan 0.000 0.428 75 V N 7.037 126.967 119.914 0.027 0.000 2.444 75 V HA 0.640 4.759 4.120 -0.003 0.000 0.294 75 V C -0.178 175.900 176.094 -0.027 0.000 1.022 75 V CA -0.447 61.827 62.300 -0.043 0.000 0.850 75 V CB 1.443 33.194 31.823 -0.120 0.000 0.992 75 V HN 0.933 nan 8.190 nan 0.000 0.426 76 M N 3.204 122.785 119.600 -0.032 0.000 2.484 76 M HA 0.871 5.350 4.480 -0.003 0.000 0.289 76 M C 0.109 176.382 176.300 -0.045 0.000 1.206 76 M CA -0.508 54.772 55.300 -0.032 0.000 0.892 76 M CB 2.146 34.776 32.600 0.049 0.000 1.712 76 M HN 0.584 nan 8.290 nan 0.000 0.462 77 G N 1.126 109.885 108.800 -0.069 0.000 2.667 77 G HA2 0.193 4.151 3.960 -0.003 0.000 0.250 77 G HA3 0.193 4.151 3.960 -0.003 0.000 0.250 77 G C 0.427 175.331 174.900 0.006 0.000 1.212 77 G CA -0.508 44.560 45.100 -0.054 0.000 0.874 77 G HN 0.957 nan 8.290 nan 0.000 0.561 78 R N 0.211 120.716 120.500 0.008 0.000 2.081 78 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 78 R C 2.259 178.626 176.300 0.112 0.000 1.131 78 R CA 1.549 57.693 56.100 0.072 0.000 0.960 78 R CB -0.441 29.873 30.300 0.023 0.000 0.856 78 R HN 0.620 nan 8.270 nan 0.000 0.436 79 K N -0.451 119.972 120.400 0.038 0.000 2.074 79 K HA -0.117 4.202 4.320 -0.003 0.000 0.209 79 K C 2.073 178.672 176.600 -0.001 0.000 1.048 79 K CA 2.099 58.393 56.287 0.012 0.000 0.926 79 K CB -0.167 32.322 32.500 -0.018 0.000 0.713 79 K HN 0.214 nan 8.250 nan 0.000 0.444 80 T N 0.642 115.197 114.554 0.002 0.000 2.777 80 T HA -0.165 4.184 4.350 -0.003 0.000 0.266 80 T C 1.183 175.892 174.700 0.015 0.000 1.040 80 T CA 0.917 63.004 62.100 -0.022 0.000 1.141 80 T CB -0.220 68.626 68.868 -0.036 0.000 0.868 80 T HN 0.479 nan 8.240 nan 0.000 0.444 81 W N 2.305 123.564 121.300 -0.068 0.000 2.342 81 W HA -0.180 4.479 4.660 -0.003 0.000 0.297 81 W C 1.260 177.747 176.519 -0.054 0.000 1.213 81 W CA 1.285 58.598 57.345 -0.053 0.000 1.251 81 W CB -0.269 29.163 29.460 -0.048 0.000 1.136 81 W HN 0.238 nan 8.180 nan 0.000 0.526 82 D N 0.296 120.624 120.400 -0.119 0.000 2.144 82 D HA -0.159 4.479 4.640 -0.003 0.000 0.200 82 D C 2.295 178.447 176.300 -0.247 0.000 0.978 82 D CA 2.080 55.953 54.000 -0.213 0.000 0.833 82 D CB -0.524 40.247 40.800 -0.048 0.000 0.961 82 D HN 0.191 nan 8.370 nan 0.000 0.470 83 S N 0.037 115.623 115.700 -0.190 0.000 2.727 83 S HA 0.018 4.486 4.470 -0.003 0.000 0.226 83 S C 0.785 175.247 174.600 -0.230 0.000 0.963 83 S CA -0.153 57.933 58.200 -0.189 0.000 0.950 83 S CB -0.712 62.394 63.200 -0.157 0.000 0.779 83 S HN 0.125 nan 8.310 nan 0.000 0.532 84 I N 3.288 123.670 120.570 -0.313 0.000 2.339 84 I HA 0.349 4.517 4.170 -0.003 0.000 0.290 84 I C -2.316 173.580 176.117 -0.368 0.000 0.994 84 I CA -2.899 58.211 61.300 -0.316 0.000 1.191 84 I CB 1.444 39.223 38.000 -0.369 0.000 1.343 84 I HN -0.028 nan 8.210 nan 0.000 0.458 85 P HA 0.040 nan 4.420 nan 0.000 0.261 85 P C -2.258 174.801 177.300 -0.400 0.000 1.183 85 P CA -0.929 61.916 63.100 -0.425 0.000 0.761 85 P CB 0.045 31.355 31.700 -0.650 0.000 0.785 86 P HA -0.140 nan 4.420 nan 0.000 0.228 86 P C 1.101 178.297 177.300 -0.173 0.000 1.143 86 P CA 1.544 64.502 63.100 -0.237 0.000 0.771 86 P CB -0.027 31.572 31.700 -0.170 0.000 0.764 87 K N -2.005 118.263 120.400 -0.221 0.000 2.391 87 K HA 0.179 4.497 4.320 -0.003 0.000 0.197 87 K C 1.044 177.753 176.600 0.182 0.000 1.087 87 K CA 0.081 56.324 56.287 -0.073 0.000 1.012 87 K CB 0.318 32.740 32.500 -0.131 0.000 0.925 87 K HN 0.117 nan 8.250 nan 0.000 0.547 88 F N 1.705 121.587 119.950 -0.114 0.000 2.664 88 F HA 0.185 4.710 4.527 -0.003 0.000 0.303 88 F C 0.302 176.023 175.800 -0.132 0.000 1.092 88 F CA -0.913 57.029 58.000 -0.097 0.000 1.305 88 F CB 0.608 39.553 39.000 -0.091 0.000 1.054 88 F HN -0.121 nan 8.300 nan 0.000 0.565 89 R N 1.521 121.999 120.500 -0.037 0.000 2.494 89 R HA 0.472 4.811 4.340 -0.003 0.000 0.305 89 R C -3.188 173.048 176.300 -0.106 0.000 0.959 89 R CA -1.927 54.078 56.100 -0.158 0.000 0.864 89 R CB 1.123 31.050 30.300 -0.622 0.000 1.159 89 R HN -0.223 nan 8.270 nan 0.000 0.446 90 P HA 0.071 nan 4.420 nan 0.000 0.275 90 P C -0.238 177.107 177.300 0.075 0.000 1.228 90 P CA -0.462 62.745 63.100 0.179 0.000 0.786 90 P CB 0.928 32.708 31.700 0.132 0.000 0.927 91 L N 4.073 125.387 121.223 0.151 0.000 2.660 91 L HA 0.022 4.360 4.340 -0.003 0.000 0.272 91 L C -1.750 175.161 176.870 0.069 0.000 1.194 91 L CA -1.251 53.652 54.840 0.104 0.000 0.945 91 L CB -0.858 41.286 42.059 0.143 0.000 1.212 91 L HN 0.241 nan 8.230 nan 0.000 0.490 92 P HA -0.016 nan 4.420 nan 0.000 0.270 92 P C 0.953 178.267 177.300 0.024 0.000 1.227 92 P CA 0.517 63.646 63.100 0.049 0.000 0.788 92 P CB 0.587 32.305 31.700 0.030 0.000 0.926 93 G N 0.210 109.032 108.800 0.036 0.000 2.238 93 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.270 93 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.270 93 G C 0.149 175.060 174.900 0.018 0.000 0.977 93 G CA 0.509 45.618 45.100 0.015 0.000 0.639 93 G HN 0.611 nan 8.290 nan 0.000 0.544 94 R N -0.969 119.549 120.500 0.031 0.000 2.837 94 R HA 0.699 5.037 4.340 -0.003 0.000 0.271 94 R C -0.386 175.945 176.300 0.052 0.000 0.993 94 R CA -1.046 55.074 56.100 0.034 0.000 0.931 94 R CB 1.549 31.860 30.300 0.018 0.000 1.206 94 R HN 0.118 nan 8.270 nan 0.000 0.474 95 L N 2.420 123.668 121.223 0.041 0.000 2.260 95 L HA 0.348 4.686 4.340 -0.003 0.000 0.289 95 L C -0.920 175.952 176.870 0.002 0.000 1.057 95 L CA 0.006 54.863 54.840 0.029 0.000 0.811 95 L CB 0.578 42.650 42.059 0.022 0.000 1.184 95 L HN 0.694 nan 8.230 nan 0.000 0.429 96 N N 4.858 123.558 118.700 0.001 0.000 2.406 96 N HA 0.175 4.913 4.740 -0.003 0.000 0.251 96 N C -0.705 174.732 175.510 -0.122 0.000 1.069 96 N CA -0.406 52.633 53.050 -0.018 0.000 0.947 96 N CB 1.785 40.295 38.487 0.039 0.000 1.111 96 N HN 0.401 nan 8.380 nan 0.000 0.497 97 V N 3.937 123.781 119.914 -0.117 0.000 2.270 97 V HA 0.137 4.256 4.120 -0.003 0.000 0.263 97 V C 0.337 176.332 176.094 -0.165 0.000 1.066 97 V CA -0.639 61.560 62.300 -0.169 0.000 0.857 97 V CB 0.816 32.531 31.823 -0.180 0.000 1.099 97 V HN 0.327 nan 8.190 nan 0.000 0.476 98 V N 6.446 126.217 119.914 -0.239 0.000 2.461 98 V HA 0.315 4.433 4.120 -0.003 0.000 0.275 98 V C 0.231 176.218 176.094 -0.179 0.000 1.047 98 V CA -0.420 61.745 62.300 -0.227 0.000 0.955 98 V CB 1.408 32.975 31.823 -0.427 0.000 0.988 98 V HN 0.627 nan 8.190 nan 0.000 0.471 99 L N 4.948 126.096 121.223 -0.126 0.000 2.302 99 L HA 0.512 4.850 4.340 -0.003 0.000 0.285 99 L C 0.303 177.116 176.870 -0.096 0.000 1.090 99 L CA 0.434 55.208 54.840 -0.110 0.000 0.866 99 L CB 0.806 42.808 42.059 -0.096 0.000 1.244 99 L HN 0.710 nan 8.230 nan 0.000 0.435 100 S N 0.911 116.544 115.700 -0.112 0.000 2.541 100 S HA 0.437 4.906 4.470 -0.003 0.000 0.280 100 S C 0.345 174.881 174.600 -0.107 0.000 1.112 100 S CA -0.521 57.618 58.200 -0.102 0.000 0.925 100 S CB 1.906 65.033 63.200 -0.122 0.000 1.067 100 S HN 0.546 nan 8.310 nan 0.000 0.479 101 S N 2.016 117.663 115.700 -0.088 0.000 2.537 101 S HA 0.273 4.742 4.470 -0.003 0.000 0.246 101 S C 0.836 175.378 174.600 -0.096 0.000 1.036 101 S CA 0.422 58.573 58.200 -0.082 0.000 1.041 101 S CB -0.229 62.938 63.200 -0.056 0.000 0.799 101 S HN 0.990 nan 8.310 nan 0.000 0.456 102 T N -1.113 113.355 114.554 -0.143 0.000 3.608 102 T HA 0.316 4.664 4.350 -0.003 0.000 0.293 102 T C 0.007 174.464 174.700 -0.406 0.000 0.933 102 T CA -0.288 61.708 62.100 -0.173 0.000 1.081 102 T CB -0.606 68.207 68.868 -0.091 0.000 1.166 102 T HN 0.302 nan 8.240 nan 0.000 0.500 103 L N 4.480 125.475 121.223 -0.381 0.000 2.313 103 L HA 0.512 4.851 4.340 -0.003 0.000 0.282 103 L C 1.145 177.705 176.870 -0.516 0.000 1.092 103 L CA -0.568 53.925 54.840 -0.578 0.000 0.831 103 L CB 0.972 42.920 42.059 -0.185 0.000 1.159 103 L HN 0.527 nan 8.230 nan 0.000 0.442 104 T N -1.381 112.777 114.554 -0.660 0.000 2.867 104 T HA 0.194 4.542 4.350 -0.003 0.000 0.286 104 T C 1.231 175.900 174.700 -0.051 0.000 1.022 104 T CA -0.307 61.684 62.100 -0.182 0.000 0.933 104 T CB 1.089 69.970 68.868 0.020 0.000 1.280 104 T HN 0.541 nan 8.240 nan 0.000 0.566 105 T N 0.651 115.190 114.554 -0.027 0.000 2.614 105 T HA -0.125 4.223 4.350 -0.003 0.000 0.263 105 T C 2.152 176.860 174.700 0.014 0.000 1.055 105 T CA 1.130 63.206 62.100 -0.040 0.000 1.162 105 T CB -0.509 68.342 68.868 -0.029 0.000 0.863 105 T HN 0.498 nan 8.240 nan 0.000 0.414 106 Q N 0.271 120.105 119.800 0.057 0.000 2.217 106 Q HA -0.173 4.165 4.340 -0.003 0.000 0.209 106 Q C 2.109 178.151 176.000 0.069 0.000 0.988 106 Q CA 1.625 57.460 55.803 0.053 0.000 0.878 106 Q CB -0.527 28.233 28.738 0.036 0.000 0.909 106 Q HN 0.681 nan 8.270 nan 0.000 0.424 107 H N -0.175 118.881 119.070 -0.024 0.000 2.251 107 H HA -0.176 4.379 4.556 -0.003 0.000 0.294 107 H C 1.957 177.289 175.328 0.005 0.000 1.078 107 H CA 1.768 57.810 56.048 -0.009 0.000 1.246 107 H CB -0.337 29.411 29.762 -0.022 0.000 1.358 107 H HN 0.087 nan 8.280 nan 0.000 0.488 108 L N -0.313 120.973 121.223 0.104 0.000 1.978 108 L HA -0.215 4.123 4.340 -0.003 0.000 0.218 108 L C 2.259 179.191 176.870 0.105 0.000 1.075 108 L CA 1.281 56.134 54.840 0.022 0.000 0.767 108 L CB -1.254 40.619 42.059 -0.311 0.000 0.890 108 L HN 0.171 nan 8.230 nan 0.000 0.434 109 L N -0.533 120.724 121.223 0.056 0.000 1.950 109 L HA -0.308 4.030 4.340 -0.003 0.000 0.233 109 L C 2.299 179.232 176.870 0.105 0.000 1.090 109 L CA 2.105 56.999 54.840 0.089 0.000 0.809 109 L CB -1.314 40.782 42.059 0.062 0.000 0.905 109 L HN 0.339 nan 8.230 nan 0.000 0.439 110 D N -0.150 120.290 120.400 0.067 0.000 2.472 110 D HA -0.313 4.325 4.640 -0.003 0.000 0.194 110 D C 1.953 178.293 176.300 0.066 0.000 1.023 110 D CA 2.125 56.154 54.000 0.049 0.000 0.869 110 D CB -0.859 39.946 40.800 0.009 0.000 0.997 110 D HN 0.555 nan 8.370 nan 0.000 0.463 111 G N 0.932 109.781 108.800 0.081 0.000 2.657 111 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.224 111 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.224 111 G C 0.795 175.746 174.900 0.084 0.000 1.086 111 G CA 0.331 45.483 45.100 0.087 0.000 0.730 111 G HN 0.256 nan 8.290 nan 0.000 0.602 112 L N 1.529 122.819 121.223 0.112 0.000 2.418 112 L HA 0.334 4.672 4.340 -0.003 0.000 0.274 112 L C -0.823 176.087 176.870 0.068 0.000 1.135 112 L CA -1.749 53.151 54.840 0.099 0.000 0.870 112 L CB 0.883 43.031 42.059 0.147 0.000 1.154 112 L HN -0.112 nan 8.230 nan 0.000 0.462 113 P HA -0.248 nan 4.420 nan 0.000 0.224 113 P C -0.293 177.031 177.300 0.040 0.000 0.880 113 P CA 1.092 64.208 63.100 0.027 0.000 1.070 113 P CB -0.074 31.634 31.700 0.012 0.000 0.652 114 D N -0.854 119.574 120.400 0.047 0.000 2.461 114 D HA -0.147 4.492 4.640 -0.003 0.000 0.231 114 D C 1.153 177.484 176.300 0.052 0.000 1.208 114 D CA 0.568 54.596 54.000 0.046 0.000 0.879 114 D CB 0.511 41.343 40.800 0.053 0.000 1.220 114 D HN 0.235 nan 8.370 nan 0.000 0.480 115 E N 0.987 121.209 120.200 0.036 0.000 2.045 115 E HA -0.145 4.204 4.350 -0.003 0.000 0.190 115 E C 1.861 178.479 176.600 0.029 0.000 0.968 115 E CA 0.442 56.862 56.400 0.032 0.000 0.813 115 E CB -0.076 29.636 29.700 0.019 0.000 0.780 115 E HN 0.677 nan 8.360 nan 0.000 0.455 116 E N 0.864 121.074 120.200 0.016 0.000 2.219 116 E HA -0.282 4.066 4.350 -0.003 0.000 0.198 116 E C 1.936 178.531 176.600 -0.009 0.000 0.998 116 E CA 1.337 57.737 56.400 0.000 0.000 0.818 116 E CB -0.099 29.597 29.700 -0.007 0.000 0.741 116 E HN -0.008 nan 8.360 nan 0.000 0.477 117 K N 1.735 122.148 120.400 0.020 0.000 2.025 117 K HA -0.138 4.181 4.320 -0.003 0.000 0.207 117 K C 2.102 178.785 176.600 0.138 0.000 1.049 117 K CA 1.658 57.975 56.287 0.050 0.000 0.933 117 K CB -0.101 32.480 32.500 0.135 0.000 0.714 117 K HN 0.235 nan 8.250 nan 0.000 0.438 118 R N -0.109 120.468 120.500 0.129 0.000 2.386 118 R HA 0.049 4.388 4.340 -0.003 0.000 0.216 118 R C 0.676 177.028 176.300 0.086 0.000 1.119 118 R CA 1.156 57.337 56.100 0.136 0.000 1.158 118 R CB -0.404 29.954 30.300 0.097 0.000 1.057 118 R HN 0.212 nan 8.270 nan 0.000 0.489 119 N N -0.895 117.837 118.700 0.053 0.000 2.066 119 N HA -0.084 4.655 4.740 -0.003 0.000 0.232 119 N C 0.989 176.486 175.510 -0.021 0.000 1.316 119 N CA -0.077 52.985 53.050 0.019 0.000 0.847 119 N CB 0.058 38.549 38.487 0.008 0.000 1.165 119 N HN 0.187 nan 8.380 nan 0.000 0.471 120 L N 0.827 121.994 121.223 -0.092 0.000 2.109 120 L HA 0.196 4.535 4.340 -0.003 0.000 0.207 120 L C 0.326 177.043 176.870 -0.256 0.000 1.086 120 L CA 1.694 56.404 54.840 -0.217 0.000 0.760 120 L CB -0.759 41.082 42.059 -0.363 0.000 0.910 120 L HN 0.231 nan 8.230 nan 0.000 0.437 121 H N 0.448 119.545 119.070 0.045 0.000 2.820 121 H HA 0.346 4.900 4.556 -0.003 0.000 0.291 121 H C 1.676 177.028 175.328 0.039 0.000 1.412 121 H CA 0.375 56.454 56.048 0.051 0.000 1.176 121 H CB -0.409 29.399 29.762 0.076 0.000 1.467 121 H HN 0.485 nan 8.280 nan 0.000 0.517 122 A N 1.349 124.210 122.820 0.069 0.000 1.849 122 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 122 A C 1.225 178.847 177.584 0.062 0.000 1.225 122 A CA 1.929 53.997 52.037 0.052 0.000 0.653 122 A CB -0.371 18.643 19.000 0.024 0.000 0.844 122 A HN 0.344 nan 8.150 nan 0.000 0.453 123 D N -0.790 119.647 120.400 0.061 0.000 2.561 123 D HA 0.343 4.982 4.640 -0.003 0.000 0.232 123 D C 0.688 177.041 176.300 0.088 0.000 1.198 123 D CA 0.287 54.330 54.000 0.072 0.000 0.826 123 D CB 0.499 41.337 40.800 0.063 0.000 0.992 123 D HN 0.211 nan 8.370 nan 0.000 0.490 124 S N -0.343 115.414 115.700 0.096 0.000 2.539 124 S HA 0.293 4.761 4.470 -0.003 0.000 0.221 124 S C 0.524 175.156 174.600 0.053 0.000 0.987 124 S CA -0.138 58.123 58.200 0.101 0.000 0.929 124 S CB 0.647 63.950 63.200 0.171 0.000 0.832 124 S HN 0.223 nan 8.310 nan 0.000 0.492 125 I N 0.804 121.386 120.570 0.020 0.000 2.619 125 I HA 0.592 4.761 4.170 -0.003 0.000 0.292 125 I C -1.177 174.887 176.117 -0.089 0.000 1.100 125 I CA -0.831 60.421 61.300 -0.079 0.000 1.043 125 I CB 2.345 40.275 38.000 -0.116 0.000 1.239 125 I HN -0.178 nan 8.210 nan 0.000 0.420 126 V N 4.474 124.296 119.914 -0.153 0.000 2.969 126 V HA 0.881 4.999 4.120 -0.003 0.000 0.304 126 V C -1.315 174.665 176.094 -0.189 0.000 1.192 126 V CA -0.158 62.066 62.300 -0.128 0.000 0.962 126 V CB 2.074 33.847 31.823 -0.083 0.000 1.045 126 V HN 0.895 nan 8.190 nan 0.000 0.428 127 A N 5.047 127.771 122.820 -0.161 0.000 2.340 127 A HA 0.936 5.255 4.320 -0.003 0.000 0.331 127 A C -1.147 176.358 177.584 -0.132 0.000 1.140 127 A CA -0.602 51.328 52.037 -0.178 0.000 0.801 127 A CB 1.948 20.838 19.000 -0.183 0.000 1.234 127 A HN 1.258 nan 8.150 nan 0.000 0.469 128 V N 2.376 122.210 119.914 -0.133 0.000 2.531 128 V HA 0.303 4.422 4.120 -0.003 0.000 0.301 128 V C 0.007 176.043 176.094 -0.097 0.000 1.034 128 V CA -0.818 61.419 62.300 -0.105 0.000 0.865 128 V CB 1.896 33.654 31.823 -0.109 0.000 0.995 128 V HN 0.905 nan 8.190 nan 0.000 0.424 129 N N 3.406 122.059 118.700 -0.078 0.000 3.250 129 N HA 0.402 5.140 4.740 -0.003 0.000 0.307 129 N C 0.068 175.543 175.510 -0.058 0.000 1.355 129 N CA 0.517 53.524 53.050 -0.072 0.000 1.192 129 N CB 0.693 39.142 38.487 -0.063 0.000 1.478 129 N HN 0.981 nan 8.380 nan 0.000 0.543 130 G N -1.926 106.837 108.800 -0.063 0.000 2.561 130 G HA2 0.498 4.457 3.960 -0.003 0.000 0.310 130 G HA3 0.498 4.457 3.960 -0.003 0.000 0.310 130 G C -0.360 174.505 174.900 -0.059 0.000 1.292 130 G CA -0.312 44.757 45.100 -0.052 0.000 0.811 130 G HN 0.244 nan 8.290 nan 0.000 0.482 131 G N -1.366 107.402 108.800 -0.052 0.000 2.531 131 G HA2 0.513 4.472 3.960 -0.003 0.000 0.281 131 G HA3 0.513 4.472 3.960 -0.003 0.000 0.281 131 G C 1.008 175.858 174.900 -0.083 0.000 1.382 131 G CA 0.159 45.224 45.100 -0.059 0.000 1.045 131 G HN 0.953 nan 8.290 nan 0.000 0.533 132 L N -0.245 120.921 121.223 -0.094 0.000 2.042 132 L HA -0.046 4.293 4.340 -0.003 0.000 0.210 132 L C 2.579 179.362 176.870 -0.145 0.000 1.076 132 L CA 2.735 57.482 54.840 -0.155 0.000 0.749 132 L CB -0.689 41.265 42.059 -0.175 0.000 0.893 132 L HN 0.845 nan 8.230 nan 0.000 0.432 133 E N -1.012 119.142 120.200 -0.077 0.000 2.051 133 E HA -0.313 4.036 4.350 -0.003 0.000 0.192 133 E C 2.093 178.665 176.600 -0.047 0.000 0.991 133 E CA 1.527 57.903 56.400 -0.040 0.000 0.799 133 E CB -0.117 29.585 29.700 0.002 0.000 0.748 133 E HN 0.610 nan 8.360 nan 0.000 0.449 134 Q N 0.272 120.043 119.800 -0.048 0.000 2.135 134 Q HA -0.131 4.207 4.340 -0.003 0.000 0.204 134 Q C 2.021 177.982 176.000 -0.065 0.000 0.981 134 Q CA 1.933 57.708 55.803 -0.045 0.000 0.856 134 Q CB -0.315 28.396 28.738 -0.045 0.000 0.902 134 Q HN 0.427 nan 8.270 nan 0.000 0.425 135 A N 0.101 122.862 122.820 -0.098 0.000 1.969 135 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 135 A C 1.943 179.447 177.584 -0.133 0.000 1.169 135 A CA 0.884 52.844 52.037 -0.129 0.000 0.635 135 A CB -0.517 18.386 19.000 -0.161 0.000 0.810 135 A HN 0.342 nan 8.150 nan 0.000 0.445 136 L N -1.232 119.918 121.223 -0.122 0.000 2.201 136 L HA -0.136 4.203 4.340 -0.003 0.000 0.212 136 L C 2.785 179.626 176.870 -0.049 0.000 1.105 136 L CA 0.970 55.753 54.840 -0.096 0.000 0.775 136 L CB -0.403 41.613 42.059 -0.072 0.000 0.913 136 L HN 0.373 nan 8.230 nan 0.000 0.440 137 R N -0.211 120.268 120.500 -0.035 0.000 2.057 137 R HA -0.087 4.252 4.340 -0.003 0.000 0.229 137 R C 2.277 178.583 176.300 0.009 0.000 1.136 137 R CA 0.836 56.932 56.100 -0.006 0.000 0.952 137 R CB -0.380 29.920 30.300 -0.000 0.000 0.848 137 R HN 0.235 nan 8.270 nan 0.000 0.430 138 L N 1.008 122.225 121.223 -0.009 0.000 2.129 138 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 138 L C 1.485 178.384 176.870 0.048 0.000 1.087 138 L CA 1.470 56.324 54.840 0.023 0.000 0.757 138 L CB -0.073 41.952 42.059 -0.057 0.000 0.896 138 L HN 0.232 nan 8.230 nan 0.000 0.434 139 L N -0.682 120.511 121.223 -0.049 0.000 2.509 139 L HA 0.079 4.418 4.340 -0.003 0.000 0.222 139 L C 2.392 179.303 176.870 0.069 0.000 1.123 139 L CA 1.233 56.050 54.840 -0.038 0.000 0.856 139 L CB -0.676 41.311 42.059 -0.120 0.000 0.985 139 L HN 0.162 nan 8.230 nan 0.000 0.456 140 A N -1.589 121.261 122.820 0.050 0.000 2.218 140 A HA 0.114 4.433 4.320 -0.003 0.000 0.209 140 A C 1.450 179.071 177.584 0.062 0.000 1.168 140 A CA 0.497 52.556 52.037 0.037 0.000 0.804 140 A CB -0.384 18.621 19.000 0.008 0.000 0.834 140 A HN 0.356 nan 8.150 nan 0.000 0.482 141 S N 0.102 115.864 115.700 0.103 0.000 2.580 141 S HA 0.198 4.666 4.470 -0.003 0.000 0.266 141 S C -1.476 173.151 174.600 0.046 0.000 1.354 141 S CA -0.363 57.883 58.200 0.077 0.000 1.008 141 S CB 0.544 63.801 63.200 0.096 0.000 0.898 141 S HN 0.091 nan 8.310 nan 0.000 0.555 142 P HA 0.024 nan 4.420 nan 0.000 0.222 142 P C 0.734 178.001 177.300 -0.056 0.000 1.147 142 P CA 1.121 64.217 63.100 -0.007 0.000 0.790 142 P CB -0.169 31.528 31.700 -0.005 0.000 0.780 143 N N -2.184 116.431 118.700 -0.142 0.000 2.396 143 N HA -0.104 4.634 4.740 -0.003 0.000 0.180 143 N C 0.750 176.023 175.510 -0.394 0.000 1.028 143 N CA 0.708 53.563 53.050 -0.324 0.000 0.893 143 N CB -0.079 38.088 38.487 -0.532 0.000 0.967 143 N HN 0.229 nan 8.380 nan 0.000 0.440 144 Y N -0.570 119.727 120.300 -0.006 0.000 2.444 144 Y HA 0.259 4.807 4.550 -0.003 0.000 0.252 144 Y C 0.264 176.157 175.900 -0.011 0.000 1.091 144 Y CA 0.110 58.205 58.100 -0.010 0.000 1.276 144 Y CB 0.715 39.165 38.460 -0.016 0.000 1.170 144 Y HN -0.236 nan 8.280 nan 0.000 0.517 145 T N 4.014 118.636 114.554 0.113 0.000 2.786 145 T HA 0.252 4.600 4.350 -0.003 0.000 0.283 145 T C -2.258 172.461 174.700 0.031 0.000 0.992 145 T CA -1.274 60.861 62.100 0.059 0.000 0.954 145 T CB 1.877 70.769 68.868 0.040 0.000 0.934 145 T HN -0.039 nan 8.240 nan 0.000 0.440 146 P HA 0.138 nan 4.420 nan 0.000 0.263 146 P C 1.176 178.499 177.300 0.038 0.000 1.448 146 P CA -0.176 62.941 63.100 0.028 0.000 0.983 146 P CB 0.049 31.759 31.700 0.017 0.000 1.481 147 S N -0.336 115.390 115.700 0.043 0.000 2.440 147 S HA -0.063 4.405 4.470 -0.003 0.000 0.238 147 S C 1.105 175.743 174.600 0.064 0.000 1.010 147 S CA 0.562 58.790 58.200 0.047 0.000 0.972 147 S CB -0.746 62.476 63.200 0.038 0.000 0.774 147 S HN 0.082 nan 8.310 nan 0.000 0.501 148 I N 2.260 122.876 120.570 0.076 0.000 2.307 148 I HA 0.318 4.486 4.170 -0.003 0.000 0.287 148 I C 1.323 177.456 176.117 0.028 0.000 1.054 148 I CA -0.429 60.908 61.300 0.061 0.000 1.218 148 I CB 0.805 38.846 38.000 0.068 0.000 1.398 148 I HN 0.306 nan 8.210 nan 0.000 0.475 149 E N 3.993 124.206 120.200 0.021 0.000 2.023 149 E HA -0.115 4.233 4.350 -0.003 0.000 0.196 149 E C -0.121 176.465 176.600 -0.024 0.000 1.003 149 E CA 1.301 57.707 56.400 0.010 0.000 0.809 149 E CB 0.445 30.155 29.700 0.017 0.000 0.755 149 E HN 0.529 nan 8.360 nan 0.000 0.449 150 T N 0.368 114.885 114.554 -0.062 0.000 2.881 150 T HA 0.371 4.719 4.350 -0.003 0.000 0.290 150 T C -0.910 173.634 174.700 -0.260 0.000 1.000 150 T CA -0.629 61.353 62.100 -0.197 0.000 0.978 150 T CB 2.300 70.969 68.868 -0.332 0.000 0.997 150 T HN -0.169 nan 8.240 nan 0.000 0.443 151 V N 4.181 123.952 119.914 -0.238 0.000 2.348 151 V HA 0.367 4.485 4.120 -0.003 0.000 0.270 151 V C -1.018 174.984 176.094 -0.154 0.000 1.037 151 V CA -0.634 61.589 62.300 -0.128 0.000 0.872 151 V CB -0.141 31.672 31.823 -0.017 0.000 1.002 151 V HN 0.762 nan 8.190 nan 0.000 0.464 152 Y N 2.916 123.280 120.300 0.106 0.000 2.341 152 Y HA 0.420 4.969 4.550 -0.003 0.000 0.337 152 Y C 0.468 176.466 175.900 0.163 0.000 1.014 152 Y CA -0.629 57.567 58.100 0.159 0.000 1.111 152 Y CB 1.603 40.094 38.460 0.052 0.000 1.194 152 Y HN 0.624 nan 8.280 nan 0.000 0.462 153 C N 7.255 126.816 119.300 0.434 0.000 2.225 153 C HA 0.445 4.903 4.460 -0.003 0.000 0.328 153 C C 1.253 176.460 174.990 0.361 0.000 1.187 153 C CA -0.678 58.513 59.018 0.288 0.000 1.665 153 C CB -2.137 25.805 27.740 0.336 0.000 2.253 153 C HN 0.916 nan 8.230 nan 0.000 0.497 154 I N 4.034 124.750 120.570 0.243 0.000 3.941 154 I HA 0.562 4.731 4.170 -0.003 0.000 0.335 154 I C 0.571 176.738 176.117 0.083 0.000 1.402 154 I CA 0.127 61.598 61.300 0.286 0.000 1.112 154 I CB -0.208 38.028 38.000 0.393 0.000 1.043 154 I HN 0.704 nan 8.210 nan 0.000 0.395 155 G N -0.153 108.499 108.800 -0.246 0.000 2.404 155 G HA2 0.481 4.440 3.960 -0.003 0.000 0.298 155 G HA3 0.481 4.440 3.960 -0.003 0.000 0.298 155 G C -0.540 174.020 174.900 -0.567 0.000 1.577 155 G CA -0.138 44.693 45.100 -0.449 0.000 0.847 155 G HN 0.766 nan 8.290 nan 0.000 0.598 156 G N -1.173 107.335 108.800 -0.486 0.000 3.355 156 G HA2 0.414 4.373 3.960 -0.003 0.000 0.686 156 G HA3 0.414 4.373 3.960 -0.003 0.000 0.686 156 G C 1.078 175.869 174.900 -0.181 0.000 1.097 156 G CA 0.607 45.551 45.100 -0.260 0.000 0.881 156 G HN 2.058 nan 8.290 nan 0.000 0.550 157 G N 0.962 109.798 108.800 0.060 0.000 2.479 157 G HA2 0.074 4.033 3.960 -0.003 0.000 0.220 157 G HA3 0.074 4.033 3.960 -0.003 0.000 0.220 157 G C 2.140 177.114 174.900 0.124 0.000 1.115 157 G CA 2.103 47.327 45.100 0.206 0.000 0.757 157 G HN 2.037 nan 8.290 nan 0.000 0.560 158 S N -0.131 115.585 115.700 0.027 0.000 2.377 158 S HA -0.005 4.464 4.470 -0.003 0.000 0.223 158 S C 2.186 176.788 174.600 0.004 0.000 1.030 158 S CA 1.136 59.345 58.200 0.014 0.000 0.970 158 S CB -0.222 62.970 63.200 -0.012 0.000 0.830 158 S HN 0.073 nan 8.310 nan 0.000 0.473 159 V N 0.484 120.359 119.914 -0.064 0.000 2.871 159 V HA -0.009 4.109 4.120 -0.003 0.000 0.256 159 V C 2.138 178.239 176.094 0.011 0.000 1.082 159 V CA 1.157 63.406 62.300 -0.085 0.000 1.105 159 V CB -1.063 30.651 31.823 -0.183 0.000 0.713 159 V HN 0.426 nan 8.190 nan 0.000 0.473 160 Y N 0.822 121.195 120.300 0.121 0.000 2.243 160 Y HA 0.025 4.574 4.550 -0.002 0.000 0.293 160 Y C 2.566 178.525 175.900 0.098 0.000 1.124 160 Y CA 0.631 58.849 58.100 0.196 0.000 1.159 160 Y CB -1.185 37.481 38.460 0.343 0.000 1.008 160 Y HN 0.176 nan 8.280 nan 0.000 0.527 161 A N 0.046 122.999 122.820 0.221 0.000 1.908 161 A HA -0.278 4.040 4.320 -0.003 0.000 0.218 161 A C 2.204 179.839 177.584 0.086 0.000 1.181 161 A CA 2.093 54.192 52.037 0.103 0.000 0.627 161 A CB -0.751 18.297 19.000 0.078 0.000 0.818 161 A HN 0.531 nan 8.150 nan 0.000 0.445 162 E N -0.477 119.775 120.200 0.087 0.000 2.208 162 E HA -0.001 4.348 4.350 -0.003 0.000 0.193 162 E C 1.985 178.658 176.600 0.121 0.000 0.988 162 E CA 0.708 57.153 56.400 0.075 0.000 0.828 162 E CB -0.187 29.535 29.700 0.036 0.000 0.763 162 E HN 0.558 nan 8.360 nan 0.000 0.478 163 A N 0.583 123.511 122.820 0.179 0.000 2.014 163 A HA -0.026 4.293 4.320 -0.003 0.000 0.218 163 A C 1.773 179.529 177.584 0.287 0.000 1.163 163 A CA 0.598 52.841 52.037 0.345 0.000 0.652 163 A CB -0.153 19.138 19.000 0.486 0.000 0.808 163 A HN 0.267 nan 8.150 nan 0.000 0.449 164 L N 0.082 121.389 121.223 0.141 0.000 2.728 164 L HA 0.214 4.552 4.340 -0.003 0.000 0.235 164 L C 0.615 177.508 176.870 0.037 0.000 1.197 164 L CA -0.218 54.641 54.840 0.031 0.000 0.992 164 L CB -0.329 41.651 42.059 -0.132 0.000 1.263 164 L HN 0.488 nan 8.230 nan 0.000 0.484 165 R N -1.693 118.851 120.500 0.075 0.000 2.740 165 R HA 0.613 4.952 4.340 -0.003 0.000 0.273 165 R C -3.112 173.237 176.300 0.082 0.000 0.998 165 R CA -1.978 54.158 56.100 0.060 0.000 0.900 165 R CB 0.856 31.189 30.300 0.056 0.000 1.223 165 R HN -0.296 nan 8.270 nan 0.000 0.466 166 P HA 0.058 nan 4.420 nan 0.000 0.267 166 P C -1.804 175.590 177.300 0.157 0.000 1.200 166 P CA -0.965 62.238 63.100 0.172 0.000 0.772 166 P CB 0.513 32.355 31.700 0.237 0.000 0.855 167 P HA -0.014 nan 4.420 nan 0.000 0.230 167 P C 0.611 178.074 177.300 0.273 0.000 1.168 167 P CA 0.600 63.854 63.100 0.256 0.000 0.793 167 P CB -0.058 31.743 31.700 0.167 0.000 0.851 168 C N 0.110 119.546 119.300 0.227 0.000 2.413 168 C HA -0.106 4.352 4.460 -0.003 0.000 0.276 168 C C 2.846 178.051 174.990 0.357 0.000 1.236 168 C CA 0.714 59.924 59.018 0.319 0.000 1.735 168 C CB -1.768 26.142 27.740 0.284 0.000 2.031 168 C HN 0.117 nan 8.230 nan 0.000 0.474 169 V N 0.653 120.699 119.914 0.220 0.000 2.527 169 V HA -0.256 3.862 4.120 -0.003 0.000 0.255 169 V C 2.339 178.467 176.094 0.056 0.000 1.081 169 V CA 2.018 64.394 62.300 0.127 0.000 1.092 169 V CB -0.776 31.060 31.823 0.022 0.000 0.673 169 V HN 0.645 nan 8.190 nan 0.000 0.470 170 H N -1.173 117.997 119.070 0.166 0.000 2.559 170 H HA 0.098 4.652 4.556 -0.003 0.000 0.273 170 H C 1.605 177.011 175.328 0.129 0.000 1.000 170 H CA 1.030 57.153 56.048 0.124 0.000 1.195 170 H CB 0.257 30.088 29.762 0.114 0.000 1.368 170 H HN 0.408 nan 8.280 nan 0.000 0.592 171 L N 0.416 121.768 121.223 0.215 0.000 2.858 171 L HA 0.109 4.448 4.340 -0.003 0.000 0.251 171 L C 0.142 176.928 176.870 -0.139 0.000 1.149 171 L CA -0.209 54.716 54.840 0.142 0.000 0.955 171 L CB 0.701 42.877 42.059 0.195 0.000 1.289 171 L HN -0.029 nan 8.230 nan 0.000 0.542 172 L N 1.144 122.212 121.223 -0.259 0.000 2.433 172 L HA 0.093 4.431 4.340 -0.003 0.000 0.284 172 L C 1.344 178.160 176.870 -0.090 0.000 1.120 172 L CA 0.685 55.217 54.840 -0.513 0.000 0.879 172 L CB 0.274 42.219 42.059 -0.189 0.000 1.232 172 L HN 0.166 nan 8.230 nan 0.000 0.454 173 Q N 4.167 123.894 119.800 -0.121 0.000 2.245 173 Q HA 0.285 4.624 4.340 -0.003 0.000 0.201 173 Q C 0.237 176.273 176.000 0.060 0.000 0.955 173 Q CA 0.921 56.732 55.803 0.013 0.000 0.870 173 Q CB 0.171 28.932 28.738 0.037 0.000 0.945 173 Q HN 0.749 nan 8.270 nan 0.000 0.461 174 A N 0.056 122.919 122.820 0.072 0.000 2.590 174 A HA 0.566 4.884 4.320 -0.003 0.000 0.296 174 A C -1.527 176.035 177.584 -0.037 0.000 1.050 174 A CA -0.724 51.338 52.037 0.043 0.000 0.697 174 A CB 0.656 19.589 19.000 -0.113 0.000 1.277 174 A HN 0.111 nan 8.150 nan 0.000 0.411 175 I N 1.774 122.282 120.570 -0.103 0.000 2.355 175 I HA 0.338 4.507 4.170 -0.003 0.000 0.288 175 I C -1.325 174.709 176.117 -0.138 0.000 0.999 175 I CA -0.383 60.870 61.300 -0.077 0.000 1.163 175 I CB 1.299 39.227 38.000 -0.120 0.000 1.316 175 I HN 0.630 nan 8.210 nan 0.000 0.454 176 Y N 6.040 126.439 120.300 0.166 0.000 2.504 176 Y HA 0.427 4.975 4.550 -0.002 0.000 0.339 176 Y C 0.382 176.371 175.900 0.147 0.000 0.974 176 Y CA -0.471 57.756 58.100 0.211 0.000 1.232 176 Y CB 0.652 39.297 38.460 0.307 0.000 1.108 176 Y HN 0.470 nan 8.280 nan 0.000 0.509 177 R N 1.630 122.249 120.500 0.200 0.000 2.460 177 R HA 0.581 4.920 4.340 -0.003 0.000 0.303 177 R C -1.063 175.297 176.300 0.099 0.000 0.968 177 R CA -0.401 55.730 56.100 0.052 0.000 0.889 177 R CB 0.992 31.268 30.300 -0.040 0.000 1.123 177 R HN 0.494 nan 8.270 nan 0.000 0.455 178 T N 3.004 117.576 114.554 0.029 0.000 2.786 178 T HA 0.286 4.634 4.350 -0.003 0.000 0.283 178 T C -0.743 173.782 174.700 -0.292 0.000 0.992 178 T CA -0.467 61.593 62.100 -0.067 0.000 0.954 178 T CB 1.690 70.622 68.868 0.107 0.000 0.934 178 T HN 0.488 nan 8.240 nan 0.000 0.440 179 T N 4.059 118.239 114.554 -0.625 0.000 2.794 179 T HA 0.615 4.963 4.350 -0.003 0.000 0.280 179 T C -0.126 174.222 174.700 -0.586 0.000 0.987 179 T CA -0.470 61.206 62.100 -0.706 0.000 0.993 179 T CB 0.479 68.690 68.868 -1.094 0.000 0.939 179 T HN 0.436 nan 8.240 nan 0.000 0.449 180 I N 2.643 122.928 120.570 -0.476 0.000 2.447 180 I HA 0.396 4.564 4.170 -0.003 0.000 0.287 180 I C 0.262 176.148 176.117 -0.385 0.000 1.023 180 I CA -0.921 60.165 61.300 -0.357 0.000 1.083 180 I CB 1.881 39.682 38.000 -0.331 0.000 1.245 180 I HN 0.388 nan 8.210 nan 0.000 0.434 181 R N 5.705 126.076 120.500 -0.214 0.000 2.357 181 R HA 0.570 4.909 4.340 -0.003 0.000 0.330 181 R C -0.782 175.412 176.300 -0.178 0.000 1.102 181 R CA 0.179 56.167 56.100 -0.186 0.000 0.974 181 R CB 0.228 30.475 30.300 -0.088 0.000 1.002 181 R HN 0.754 nan 8.270 nan 0.000 0.463 182 A N 2.931 125.601 122.820 -0.250 0.000 2.539 182 A HA 0.372 4.690 4.320 -0.003 0.000 0.296 182 A C -0.602 176.939 177.584 -0.073 0.000 1.073 182 A CA -0.725 51.213 52.037 -0.164 0.000 0.700 182 A CB 1.452 20.296 19.000 -0.259 0.000 1.296 182 A HN 0.798 nan 8.150 nan 0.000 0.405 183 S N 1.459 117.174 115.700 0.024 0.000 3.106 183 S HA 0.012 4.480 4.470 -0.003 0.000 0.363 183 S C -0.045 174.617 174.600 0.102 0.000 1.191 183 S CA 0.440 58.680 58.200 0.066 0.000 1.191 183 S CB -0.701 62.545 63.200 0.077 0.000 0.884 183 S HN 0.598 nan 8.310 nan 0.000 0.526 184 E N 3.006 123.274 120.200 0.113 0.000 2.786 184 E HA -0.048 4.300 4.350 -0.003 0.000 0.229 184 E C 1.038 177.712 176.600 0.122 0.000 1.181 184 E CA 0.433 56.917 56.400 0.140 0.000 0.945 184 E CB -0.341 29.410 29.700 0.085 0.000 1.004 184 E HN 0.911 nan 8.360 nan 0.000 0.515 185 S N 0.265 116.069 115.700 0.173 0.000 2.830 185 S HA -0.013 4.456 4.470 -0.003 0.000 0.249 185 S C 1.256 175.948 174.600 0.153 0.000 1.084 185 S CA -0.441 57.849 58.200 0.150 0.000 0.852 185 S CB 0.414 63.711 63.200 0.162 0.000 0.802 185 S HN 0.190 nan 8.310 nan 0.000 0.481 186 S N 1.967 117.802 115.700 0.226 0.000 3.120 186 S HA 0.132 4.600 4.470 -0.003 0.000 0.259 186 S C 0.607 175.288 174.600 0.135 0.000 1.191 186 S CA -0.121 58.188 58.200 0.180 0.000 1.257 186 S CB -1.427 61.954 63.200 0.301 0.000 0.964 186 S HN 0.614 nan 8.310 nan 0.000 0.473 187 C N 1.299 120.686 119.300 0.145 0.000 2.511 187 C HA 0.079 4.537 4.460 -0.003 0.000 0.300 187 C C 2.156 177.178 174.990 0.053 0.000 1.436 187 C CA -0.111 59.054 59.018 0.244 0.000 1.628 187 C CB -2.161 25.680 27.740 0.168 0.000 1.599 187 C HN 0.637 nan 8.230 nan 0.000 0.599 188 S N 0.117 115.682 115.700 -0.225 0.000 2.440 188 S HA 0.120 4.589 4.470 -0.003 0.000 0.194 188 S C 0.618 174.757 174.600 -0.769 0.000 0.952 188 S CA 0.378 58.373 58.200 -0.342 0.000 0.898 188 S CB -0.054 63.050 63.200 -0.159 0.000 0.875 188 S HN 0.302 nan 8.310 nan 0.000 0.581 189 V N 3.166 122.721 119.914 -0.598 0.000 2.383 189 V HA 0.441 4.560 4.120 -0.003 0.000 0.275 189 V C -1.213 174.571 176.094 -0.517 0.000 1.036 189 V CA -0.374 61.622 62.300 -0.507 0.000 0.889 189 V CB 0.143 31.885 31.823 -0.135 0.000 0.985 189 V HN 0.320 nan 8.190 nan 0.000 0.459 190 F N 4.408 124.434 119.950 0.127 0.000 2.427 190 F HA 0.502 5.028 4.527 -0.002 0.000 0.346 190 F C -0.205 175.685 175.800 0.150 0.000 1.120 190 F CA -0.684 57.398 58.000 0.136 0.000 1.033 190 F CB 1.319 40.374 39.000 0.092 0.000 1.126 190 F HN 0.439 nan 8.300 nan 0.000 0.462 191 F N 4.675 124.725 119.950 0.167 0.000 2.421 191 F HA 0.570 5.095 4.527 -0.003 0.000 0.358 191 F C -0.224 175.594 175.800 0.030 0.000 1.115 191 F CA -0.404 57.620 58.000 0.039 0.000 1.160 191 F CB 0.326 39.276 39.000 -0.084 0.000 1.123 191 F HN 0.413 nan 8.300 nan 0.000 0.508 192 R N 5.375 125.693 120.500 -0.304 0.000 2.502 192 R HA 0.393 4.731 4.340 -0.003 0.000 0.298 192 R C -1.435 174.635 176.300 -0.383 0.000 1.018 192 R CA -1.002 54.976 56.100 -0.204 0.000 0.899 192 R CB 2.013 32.280 30.300 -0.054 0.000 1.181 192 R HN 0.422 nan 8.270 nan 0.000 0.444 193 V N 4.711 124.423 119.914 -0.336 0.000 2.529 193 V HA 0.084 4.202 4.120 -0.003 0.000 0.292 193 V C -1.790 174.174 176.094 -0.218 0.000 1.028 193 V CA -1.234 60.825 62.300 -0.402 0.000 1.074 193 V CB 0.275 31.888 31.823 -0.350 0.000 0.958 193 V HN 0.602 nan 8.190 nan 0.000 0.481 194 P HA -0.009 nan 4.420 nan 0.000 0.261 194 P C 0.022 177.383 177.300 0.102 0.000 1.173 194 P CA 0.297 63.401 63.100 0.006 0.000 0.760 194 P CB 0.384 32.141 31.700 0.095 0.000 0.783 195 E N 2.512 122.754 120.200 0.069 0.000 2.383 195 E HA 0.108 4.456 4.350 -0.003 0.000 0.264 195 E C -0.162 176.499 176.600 0.102 0.000 1.050 195 E CA -0.477 55.973 56.400 0.083 0.000 0.896 195 E CB 0.469 30.196 29.700 0.045 0.000 0.982 195 E HN 0.298 nan 8.360 nan 0.000 0.424 196 S N 2.717 118.477 115.700 0.100 0.000 2.544 196 S HA 0.249 4.718 4.470 -0.003 0.000 0.290 196 S C 0.929 175.554 174.600 0.042 0.000 1.276 196 S CA 0.897 59.138 58.200 0.069 0.000 1.075 196 S CB -0.193 63.038 63.200 0.052 0.000 0.849 196 S HN 0.899 nan 8.310 nan 0.000 0.494 197 G N 3.209 112.028 108.800 0.031 0.000 2.176 197 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.253 197 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.253 197 G C 0.247 175.163 174.900 0.027 0.000 0.979 197 G CA 0.497 45.611 45.100 0.023 0.000 0.641 197 G HN 1.382 nan 8.290 nan 0.000 0.530 198 T N -2.462 112.114 114.554 0.037 0.000 2.902 198 T HA 0.652 5.001 4.350 -0.003 0.000 0.280 198 T C 1.072 175.795 174.700 0.038 0.000 0.992 198 T CA 0.347 62.468 62.100 0.035 0.000 1.015 198 T CB 1.913 70.802 68.868 0.036 0.000 1.044 198 T HN 0.165 nan 8.240 nan 0.000 0.520 199 E N 0.586 120.806 120.200 0.034 0.000 2.160 199 E HA -0.124 4.224 4.350 -0.003 0.000 0.195 199 E C 2.290 178.916 176.600 0.043 0.000 0.991 199 E CA 1.133 57.556 56.400 0.037 0.000 0.810 199 E CB -0.308 29.412 29.700 0.033 0.000 0.742 199 E HN 0.808 nan 8.360 nan 0.000 0.466 200 A N 1.165 124.010 122.820 0.041 0.000 2.014 200 A HA 0.042 4.360 4.320 -0.003 0.000 0.218 200 A C 2.314 179.931 177.584 0.056 0.000 1.163 200 A CA 1.158 53.219 52.037 0.041 0.000 0.652 200 A CB -0.277 18.740 19.000 0.028 0.000 0.808 200 A HN 0.267 nan 8.150 nan 0.000 0.449 201 A N -1.079 121.784 122.820 0.072 0.000 2.121 201 A HA 0.308 4.626 4.320 -0.003 0.000 0.218 201 A C 1.802 179.428 177.584 0.069 0.000 1.154 201 A CA 1.469 53.573 52.037 0.112 0.000 0.679 201 A CB -0.893 18.173 19.000 0.111 0.000 0.795 201 A HN 2.000 nan 8.150 nan 0.000 0.458 202 A N -3.352 119.501 122.820 0.054 0.000 2.816 202 A HA 0.084 4.403 4.320 -0.003 0.000 0.270 202 A C 2.045 179.678 177.584 0.082 0.000 1.413 202 A CA 1.804 53.880 52.037 0.065 0.000 0.866 202 A CB -1.783 17.236 19.000 0.031 0.000 1.032 202 A HN 2.534 nan 8.150 nan 0.000 0.642 203 G N -2.533 106.294 108.800 0.045 0.000 2.284 203 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.216 203 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.216 203 G C 0.219 175.097 174.900 -0.036 0.000 1.009 203 G CA 0.061 45.178 45.100 0.028 0.000 0.625 203 G HN 1.381 nan 8.290 nan 0.000 0.501 204 I N 1.675 122.189 120.570 -0.093 0.000 2.575 204 I HA 0.351 4.519 4.170 -0.003 0.000 0.285 204 I C 0.294 176.220 176.117 -0.320 0.000 1.085 204 I CA 0.124 61.252 61.300 -0.287 0.000 1.403 204 I CB 0.898 38.613 38.000 -0.475 0.000 1.409 204 I HN 0.116 nan 8.210 nan 0.000 0.557 205 E N 5.486 125.459 120.200 -0.380 0.000 2.173 205 E HA 0.188 4.536 4.350 -0.003 0.000 0.249 205 E C -1.506 174.922 176.600 -0.286 0.000 0.923 205 E CA -0.504 55.758 56.400 -0.231 0.000 0.754 205 E CB 0.666 30.289 29.700 -0.128 0.000 1.177 205 E HN 0.372 nan 8.360 nan 0.000 0.430 206 W N 3.443 124.734 121.300 -0.016 0.000 2.251 206 W HA 0.053 4.711 4.660 -0.003 0.000 0.327 206 W C 0.789 177.304 176.519 -0.007 0.000 1.361 206 W CA -0.072 57.265 57.345 -0.014 0.000 1.234 206 W CB 0.434 29.887 29.460 -0.011 0.000 1.212 206 W HN 0.388 nan 8.180 nan 0.000 0.557 207 Q N 2.193 122.124 119.800 0.218 0.000 2.456 207 Q HA 0.580 4.918 4.340 -0.003 0.000 0.284 207 Q C -0.826 175.252 176.000 0.131 0.000 1.061 207 Q CA -1.385 54.498 55.803 0.132 0.000 0.799 207 Q CB 1.620 30.393 28.738 0.057 0.000 1.445 207 Q HN 0.463 nan 8.270 nan 0.000 0.411 208 R N 1.140 121.699 120.500 0.098 0.000 2.316 208 R HA 0.041 4.380 4.340 -0.003 0.000 0.314 208 R C 0.646 176.990 176.300 0.073 0.000 1.069 208 R CA 0.052 56.204 56.100 0.086 0.000 0.959 208 R CB 0.799 31.143 30.300 0.073 0.000 0.987 208 R HN 0.831 nan 8.270 nan 0.000 0.446 209 E N 1.964 122.208 120.200 0.074 0.000 2.122 209 E HA -0.069 4.280 4.350 -0.003 0.000 0.190 209 E C -0.169 176.479 176.600 0.080 0.000 0.977 209 E CA 0.983 57.432 56.400 0.081 0.000 0.820 209 E CB 0.539 30.286 29.700 0.077 0.000 0.770 209 E HN 0.658 nan 8.360 nan 0.000 0.462 210 T N -1.469 113.129 114.554 0.074 0.000 2.932 210 T HA 0.523 4.871 4.350 -0.003 0.000 0.318 210 T C -0.829 173.921 174.700 0.083 0.000 1.265 210 T CA -0.902 61.243 62.100 0.074 0.000 1.036 210 T CB 1.604 70.518 68.868 0.076 0.000 1.209 210 T HN 0.146 nan 8.240 nan 0.000 0.484 211 I N 2.640 123.254 120.570 0.072 0.000 2.548 211 I HA 0.541 4.709 4.170 -0.003 0.000 0.287 211 I C 0.217 176.372 176.117 0.063 0.000 1.103 211 I CA -0.513 60.838 61.300 0.085 0.000 1.049 211 I CB 1.950 39.976 38.000 0.045 0.000 1.232 211 I HN 1.092 nan 8.210 nan 0.000 0.429 212 S N 5.370 121.135 115.700 0.107 0.000 2.617 212 S HA 0.368 4.836 4.470 -0.003 0.000 0.259 212 S C 0.102 174.700 174.600 -0.003 0.000 1.301 212 S CA -0.489 57.756 58.200 0.076 0.000 0.984 212 S CB 0.834 64.132 63.200 0.164 0.000 0.954 212 S HN 0.729 nan 8.310 nan 0.000 0.572 213 E N 0.025 120.204 120.200 -0.035 0.000 2.385 213 E HA 0.191 4.539 4.350 -0.003 0.000 0.254 213 E C -0.339 176.182 176.600 -0.132 0.000 1.228 213 E CA -0.599 55.749 56.400 -0.086 0.000 0.956 213 E CB 0.412 30.069 29.700 -0.072 0.000 1.116 213 E HN 0.761 nan 8.360 nan 0.000 0.507 214 E N 1.415 121.522 120.200 -0.155 0.000 2.220 214 E HA 0.079 4.428 4.350 -0.003 0.000 0.272 214 E C -0.912 175.549 176.600 -0.232 0.000 1.099 214 E CA -0.139 56.156 56.400 -0.176 0.000 0.907 214 E CB 0.211 29.829 29.700 -0.138 0.000 1.022 214 E HN 0.247 nan 8.360 nan 0.000 0.428 215 L N 3.324 124.275 121.223 -0.453 0.000 2.375 215 L HA 0.426 4.764 4.340 -0.003 0.000 0.268 215 L C 0.076 176.736 176.870 -0.350 0.000 1.058 215 L CA -0.817 53.714 54.840 -0.516 0.000 0.803 215 L CB 1.886 43.381 42.059 -0.941 0.000 1.212 215 L HN 0.457 nan 8.230 nan 0.000 0.451 216 T N 0.331 114.848 114.554 -0.062 0.000 2.791 216 T HA 0.191 4.539 4.350 -0.003 0.000 0.288 216 T C -0.056 174.792 174.700 0.246 0.000 0.999 216 T CA -0.375 61.785 62.100 0.100 0.000 0.952 216 T CB 1.460 70.354 68.868 0.043 0.000 0.938 216 T HN 0.576 nan 8.240 nan 0.000 0.444 217 S N 1.783 117.686 115.700 0.339 0.000 2.576 217 S HA 0.349 4.818 4.470 -0.003 0.000 0.272 217 S C 1.246 175.908 174.600 0.104 0.000 1.352 217 S CA -0.213 58.106 58.200 0.198 0.000 1.021 217 S CB 0.238 63.445 63.200 0.012 0.000 0.887 217 S HN 0.847 nan 8.310 nan 0.000 0.542 218 A N 2.832 125.695 122.820 0.072 0.000 2.460 218 A HA 0.212 4.530 4.320 -0.003 0.000 0.258 218 A C 0.986 178.588 177.584 0.031 0.000 1.300 218 A CA -0.026 52.042 52.037 0.052 0.000 0.913 218 A CB -0.949 18.083 19.000 0.053 0.000 1.031 218 A HN 0.958 nan 8.150 nan 0.000 0.512 219 N N -0.284 118.429 118.700 0.021 0.000 2.471 219 N HA 0.237 4.975 4.740 -0.003 0.000 0.205 219 N C 0.901 176.421 175.510 0.018 0.000 1.251 219 N CA 0.291 53.349 53.050 0.014 0.000 0.843 219 N CB -0.104 38.384 38.487 0.002 0.000 1.044 219 N HN 0.346 nan 8.380 nan 0.000 0.461 220 G N 1.105 109.919 108.800 0.023 0.000 2.356 220 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.296 220 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.296 220 G C 0.212 175.124 174.900 0.021 0.000 1.022 220 G CA 0.287 45.400 45.100 0.022 0.000 0.961 220 G HN 0.622 nan 8.290 nan 0.000 0.510 221 N N -0.211 118.504 118.700 0.025 0.000 2.036 221 N HA 0.049 4.787 4.740 -0.003 0.000 0.228 221 N C 0.470 175.998 175.510 0.029 0.000 1.368 221 N CA 0.364 53.429 53.050 0.025 0.000 0.846 221 N CB 0.486 38.988 38.487 0.025 0.000 1.145 221 N HN 0.631 nan 8.380 nan 0.000 0.502 222 E N 1.152 121.374 120.200 0.037 0.000 2.269 222 E HA -0.151 4.198 4.350 -0.003 0.000 0.223 222 E C -0.879 175.754 176.600 0.055 0.000 1.244 222 E CA 0.516 56.944 56.400 0.047 0.000 0.713 222 E CB -1.611 28.109 29.700 0.033 0.000 1.178 222 E HN 0.168 nan 8.360 nan 0.000 0.370 223 T N 1.929 116.521 114.554 0.064 0.000 2.799 223 T HA 0.091 4.439 4.350 -0.003 0.000 0.296 223 T C 0.451 175.240 174.700 0.148 0.000 0.947 223 T CA -0.332 61.808 62.100 0.067 0.000 1.141 223 T CB 0.682 69.569 68.868 0.032 0.000 0.891 223 T HN 0.003 nan 8.240 nan 0.000 0.533 224 K N 3.790 124.247 120.400 0.095 0.000 2.298 224 K HA 0.353 4.672 4.320 -0.003 0.000 0.280 224 K C -0.351 176.332 176.600 0.138 0.000 1.032 224 K CA -0.275 56.063 56.287 0.086 0.000 0.958 224 K CB 0.711 33.221 32.500 0.017 0.000 0.978 224 K HN 0.829 nan 8.250 nan 0.000 0.472 225 Y N -0.022 120.217 120.300 -0.102 0.000 2.624 225 Y HA 0.574 5.122 4.550 -0.002 0.000 0.334 225 Y C -1.299 174.485 175.900 -0.192 0.000 1.155 225 Y CA -1.604 56.365 58.100 -0.218 0.000 1.046 225 Y CB 1.000 39.272 38.460 -0.313 0.000 1.316 225 Y HN 0.594 nan 8.280 nan 0.000 0.457 226 Y N -0.239 119.826 120.300 -0.392 0.000 2.638 226 Y HA 0.855 5.404 4.550 -0.002 0.000 0.339 226 Y C -2.079 173.551 175.900 -0.449 0.000 1.084 226 Y CA -2.499 55.321 58.100 -0.468 0.000 1.068 226 Y CB 1.649 39.956 38.460 -0.255 0.000 1.294 226 Y HN 0.601 nan 8.280 nan 0.000 0.480 227 F N 0.643 120.651 119.950 0.097 0.000 2.522 227 F HA 0.617 5.142 4.527 -0.003 0.000 0.324 227 F C -0.367 175.487 175.800 0.090 0.000 1.077 227 F CA -0.766 57.234 58.000 0.001 0.000 0.944 227 F CB 2.222 41.129 39.000 -0.155 0.000 1.175 227 F HN 0.497 nan 8.300 nan 0.000 0.468 228 E N 1.670 122.051 120.200 0.301 0.000 2.356 228 E HA 0.323 4.671 4.350 -0.003 0.000 0.275 228 E C -1.378 175.322 176.600 0.167 0.000 0.904 228 E CA -1.243 55.283 56.400 0.210 0.000 0.757 228 E CB 3.185 32.998 29.700 0.189 0.000 1.232 228 E HN 0.303 nan 8.360 nan 0.000 0.442 229 K N 3.389 123.847 120.400 0.096 0.000 2.535 229 K HA 0.391 4.709 4.320 -0.003 0.000 0.253 229 K C -1.345 175.251 176.600 -0.008 0.000 0.953 229 K CA -0.389 55.883 56.287 -0.026 0.000 0.863 229 K CB 0.839 33.325 32.500 -0.023 0.000 1.111 229 K HN 0.495 nan 8.250 nan 0.000 0.431 230 L N 5.775 126.988 121.223 -0.017 0.000 2.344 230 L HA 0.638 4.976 4.340 -0.003 0.000 0.272 230 L C 0.141 177.128 176.870 0.194 0.000 1.035 230 L CA -1.017 53.895 54.840 0.120 0.000 0.807 230 L CB 1.301 43.436 42.059 0.127 0.000 1.237 230 L HN 0.567 nan 8.230 nan 0.000 0.442 231 I N -0.525 120.222 120.570 0.295 0.000 2.913 231 I HA 0.540 4.708 4.170 -0.003 0.000 0.302 231 I C -2.833 173.259 176.117 -0.042 0.000 1.246 231 I CA -2.337 59.076 61.300 0.188 0.000 1.010 231 I CB 2.602 40.626 38.000 0.041 0.000 1.259 231 I HN 0.261 nan 8.210 nan 0.000 0.434 232 P HA 0.137 nan 4.420 nan 0.000 0.282 232 P C -0.770 176.310 177.300 -0.367 0.000 1.262 232 P CA -0.206 62.459 63.100 -0.726 0.000 0.773 232 P CB 0.984 32.251 31.700 -0.723 0.000 0.879 233 R N 3.931 124.239 120.500 -0.321 0.000 2.502 233 R HA -0.023 4.315 4.340 -0.003 0.000 0.292 233 R C 0.258 176.447 176.300 -0.185 0.000 0.998 233 R CA 0.252 56.237 56.100 -0.192 0.000 1.056 233 R CB -0.354 29.858 30.300 -0.147 0.000 0.939 233 R HN 0.521 nan 8.270 nan 0.000 0.411 234 N N 4.047 122.644 118.700 -0.170 0.000 3.083 234 N HA 0.031 4.769 4.740 -0.003 0.000 0.260 234 N C 0.663 176.109 175.510 -0.106 0.000 1.163 234 N CA -0.597 52.335 53.050 -0.196 0.000 1.060 234 N CB 0.401 38.673 38.487 -0.358 0.000 1.345 234 N HN 0.448 nan 8.380 nan 0.000 0.515 235 R N 1.243 121.699 120.500 -0.073 0.000 2.170 235 R HA -0.173 4.165 4.340 -0.003 0.000 0.242 235 R C 1.036 177.330 176.300 -0.010 0.000 1.145 235 R CA 1.226 57.301 56.100 -0.042 0.000 0.984 235 R CB -0.137 30.135 30.300 -0.047 0.000 0.869 235 R HN 0.704 nan 8.270 nan 0.000 0.455 236 E N 0.307 120.529 120.200 0.037 0.000 2.028 236 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 236 E C 1.904 178.646 176.600 0.236 0.000 0.988 236 E CA 0.887 57.351 56.400 0.106 0.000 0.799 236 E CB -0.101 29.799 29.700 0.334 0.000 0.755 236 E HN 0.416 nan 8.360 nan 0.000 0.447 237 E N 1.107 121.482 120.200 0.292 0.000 2.204 237 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 237 E C 1.700 178.444 176.600 0.240 0.000 0.990 237 E CA 0.824 57.431 56.400 0.345 0.000 0.821 237 E CB 0.120 29.921 29.700 0.168 0.000 0.750 237 E HN 0.221 nan 8.360 nan 0.000 0.477 238 E N 0.001 120.268 120.200 0.112 0.000 2.265 238 E HA -0.210 4.138 4.350 -0.003 0.000 0.196 238 E C 2.052 178.690 176.600 0.063 0.000 0.996 238 E CA 0.821 57.261 56.400 0.067 0.000 0.832 238 E CB 0.078 29.784 29.700 0.010 0.000 0.756 238 E HN 0.408 nan 8.360 nan 0.000 0.491 239 Q N -0.425 119.418 119.800 0.070 0.000 2.046 239 Q HA -0.202 4.137 4.340 -0.003 0.000 0.200 239 Q C 1.924 177.972 176.000 0.081 0.000 0.975 239 Q CA 1.533 57.351 55.803 0.025 0.000 0.836 239 Q CB -0.273 28.437 28.738 -0.047 0.000 0.896 239 Q HN 0.393 nan 8.270 nan 0.000 0.428 240 Y N 1.422 121.766 120.300 0.074 0.000 2.114 240 Y HA -0.232 4.316 4.550 -0.003 0.000 0.284 240 Y C 1.872 177.800 175.900 0.048 0.000 1.143 240 Y CA 1.477 59.632 58.100 0.092 0.000 1.135 240 Y CB -0.217 38.353 38.460 0.184 0.000 0.980 240 Y HN -0.006 nan 8.280 nan 0.000 0.499 241 L N -0.773 120.518 121.223 0.113 0.000 2.127 241 L HA -0.236 4.102 4.340 -0.003 0.000 0.211 241 L C 2.553 179.368 176.870 -0.092 0.000 1.089 241 L CA 1.518 56.344 54.840 -0.023 0.000 0.757 241 L CB -0.678 41.430 42.059 0.081 0.000 0.899 241 L HN 0.194 nan 8.230 nan 0.000 0.434 242 S N -0.429 115.235 115.700 -0.060 0.000 2.436 242 S HA -0.063 4.405 4.470 -0.003 0.000 0.228 242 S C 1.710 176.252 174.600 -0.097 0.000 1.014 242 S CA 0.559 58.720 58.200 -0.066 0.000 0.950 242 S CB 0.009 63.182 63.200 -0.045 0.000 0.784 242 S HN 0.211 nan 8.310 nan 0.000 0.504 243 L N 1.374 122.515 121.223 -0.137 0.000 2.095 243 L HA 0.124 4.463 4.340 -0.003 0.000 0.204 243 L C 2.103 178.860 176.870 -0.188 0.000 1.080 243 L CA 1.471 56.219 54.840 -0.155 0.000 0.759 243 L CB -0.866 41.094 42.059 -0.166 0.000 0.914 243 L HN 0.095 nan 8.230 nan 0.000 0.439 244 V N 0.089 119.832 119.914 -0.285 0.000 2.332 244 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 244 V C 2.360 178.369 176.094 -0.142 0.000 1.055 244 V CA 2.032 64.177 62.300 -0.257 0.000 1.038 244 V CB -0.774 30.841 31.823 -0.345 0.000 0.651 244 V HN 0.513 nan 8.190 nan 0.000 0.450 245 D N -0.024 120.303 120.400 -0.122 0.000 2.084 245 D HA -0.216 4.423 4.640 -0.003 0.000 0.194 245 D C 2.391 178.653 176.300 -0.064 0.000 0.990 245 D CA 1.531 55.486 54.000 -0.075 0.000 0.826 245 D CB -0.217 40.546 40.800 -0.062 0.000 0.971 245 D HN 0.213 nan 8.370 nan 0.000 0.453 246 R N -0.340 120.118 120.500 -0.070 0.000 2.127 246 R HA -0.068 4.271 4.340 -0.003 0.000 0.238 246 R C 2.423 178.691 176.300 -0.054 0.000 1.134 246 R CA 0.856 56.922 56.100 -0.057 0.000 0.975 246 R CB -0.195 30.070 30.300 -0.058 0.000 0.865 246 R HN 0.331 nan 8.270 nan 0.000 0.447 247 I N 0.184 120.713 120.570 -0.068 0.000 2.163 247 I HA -0.285 3.883 4.170 -0.003 0.000 0.240 247 I C 2.093 178.184 176.117 -0.044 0.000 1.081 247 I CA 1.277 62.542 61.300 -0.058 0.000 1.353 247 I CB -0.155 37.800 38.000 -0.077 0.000 1.054 247 I HN 0.180 nan 8.210 nan 0.000 0.407 248 I N 0.263 120.807 120.570 -0.042 0.000 2.286 248 I HA -0.273 3.896 4.170 -0.003 0.000 0.248 248 I C 2.628 178.732 176.117 -0.021 0.000 1.115 248 I CA 1.367 62.651 61.300 -0.026 0.000 1.392 248 I CB -0.381 37.608 38.000 -0.018 0.000 1.065 248 I HN 0.154 nan 8.210 nan 0.000 0.418 249 R N 0.413 120.897 120.500 -0.025 0.000 2.093 249 R HA -0.049 4.290 4.340 -0.003 0.000 0.224 249 R C 1.387 177.676 176.300 -0.019 0.000 1.101 249 R CA 1.120 57.207 56.100 -0.020 0.000 0.979 249 R CB 0.149 30.436 30.300 -0.023 0.000 0.877 249 R HN 0.429 nan 8.270 nan 0.000 0.441 250 E N -1.262 118.924 120.200 -0.022 0.000 2.639 250 E HA 0.140 4.489 4.350 -0.003 0.000 0.225 250 E C 0.359 176.948 176.600 -0.019 0.000 0.921 250 E CA -0.198 56.191 56.400 -0.019 0.000 1.184 250 E CB 1.103 30.792 29.700 -0.019 0.000 1.160 250 E HN 0.191 nan 8.360 nan 0.000 0.547 251 G N 1.660 110.446 108.800 -0.023 0.000 2.630 251 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.236 251 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.236 251 G C 0.019 174.904 174.900 -0.024 0.000 1.248 251 G CA -0.324 44.762 45.100 -0.023 0.000 0.844 251 G HN 0.016 nan 8.290 nan 0.000 0.588 252 N N -0.366 118.320 118.700 -0.024 0.000 2.472 252 N HA 0.203 4.941 4.740 -0.003 0.000 0.277 252 N C 0.030 175.506 175.510 -0.056 0.000 1.081 252 N CA -0.343 52.688 53.050 -0.032 0.000 0.973 252 N CB 2.015 40.486 38.487 -0.027 0.000 1.105 252 N HN 0.143 nan 8.380 nan 0.000 0.470 253 V N 2.764 122.641 119.914 -0.062 0.000 2.649 253 V HA 0.267 4.385 4.120 -0.003 0.000 0.292 253 V C 0.446 176.451 176.094 -0.148 0.000 1.055 253 V CA -0.001 62.229 62.300 -0.117 0.000 1.023 253 V CB 0.610 32.386 31.823 -0.077 0.000 0.992 253 V HN 0.566 nan 8.190 nan 0.000 0.480 254 K N 2.910 123.142 120.400 -0.280 0.000 2.532 254 K HA 0.579 4.897 4.320 -0.003 0.000 0.265 254 K C -1.528 174.816 176.600 -0.426 0.000 0.948 254 K CA -0.960 55.191 56.287 -0.227 0.000 0.842 254 K CB 2.396 34.814 32.500 -0.137 0.000 1.392 254 K HN 0.673 nan 8.250 nan 0.000 0.436 255 H N 1.037 120.100 119.070 -0.013 0.000 2.744 255 H HA 0.154 4.708 4.556 -0.003 0.000 0.339 255 H C -0.941 174.387 175.328 0.000 0.000 1.004 255 H CA -0.690 55.355 56.048 -0.004 0.000 1.257 255 H CB 1.606 31.368 29.762 -0.001 0.000 1.552 255 H HN 0.576 nan 8.280 nan 0.000 0.522 256 D N 2.020 122.487 120.400 0.110 0.000 2.506 256 D HA -0.064 4.574 4.640 -0.003 0.000 0.234 256 D C 1.542 177.886 176.300 0.072 0.000 1.143 256 D CA 0.205 54.249 54.000 0.074 0.000 0.871 256 D CB 1.340 42.183 40.800 0.071 0.000 1.190 256 D HN 0.658 nan 8.370 nan 0.000 0.459 257 R N 0.932 121.465 120.500 0.054 0.000 2.226 257 R HA -0.157 4.182 4.340 -0.003 0.000 0.246 257 R C 1.415 177.740 176.300 0.040 0.000 1.161 257 R CA 1.238 57.364 56.100 0.044 0.000 0.997 257 R CB -0.576 29.748 30.300 0.039 0.000 0.870 257 R HN 0.263 nan 8.270 nan 0.000 0.465 258 T N -0.693 113.888 114.554 0.046 0.000 2.623 258 T HA 0.119 4.467 4.350 -0.003 0.000 0.254 258 T C 1.525 176.246 174.700 0.037 0.000 1.075 258 T CA 1.585 63.708 62.100 0.037 0.000 1.177 258 T CB -0.180 68.710 68.868 0.036 0.000 0.869 258 T HN 0.636 nan 8.240 nan 0.000 0.403 259 G N -0.385 108.449 108.800 0.057 0.000 4.111 259 G HA2 0.044 4.003 3.960 -0.003 0.000 0.216 259 G HA3 0.044 4.003 3.960 -0.003 0.000 0.216 259 G C 0.019 175.002 174.900 0.138 0.000 0.822 259 G CA -0.375 44.765 45.100 0.067 0.000 0.845 259 G HN 0.430 nan 8.290 nan 0.000 0.533 260 V N 2.664 122.640 119.914 0.103 0.000 2.486 260 V HA 0.409 4.527 4.120 -0.003 0.000 0.290 260 V C 1.395 177.584 176.094 0.158 0.000 0.991 260 V CA 0.833 63.199 62.300 0.110 0.000 1.142 260 V CB 0.285 32.145 31.823 0.063 0.000 0.926 260 V HN 0.443 nan 8.190 nan 0.000 0.472 261 G N 4.287 113.192 108.800 0.174 0.000 2.448 261 G HA2 0.675 4.633 3.960 -0.003 0.000 0.285 261 G HA3 0.675 4.633 3.960 -0.003 0.000 0.285 261 G C -0.107 174.728 174.900 -0.108 0.000 1.176 261 G CA 0.054 45.103 45.100 -0.084 0.000 0.852 261 G HN 0.852 nan 8.290 nan 0.000 0.530 262 T N -1.365 113.033 114.554 -0.259 0.000 2.894 262 T HA 0.616 4.964 4.350 -0.003 0.000 0.309 262 T C -0.640 173.951 174.700 -0.182 0.000 1.208 262 T CA -0.823 61.148 62.100 -0.215 0.000 1.016 262 T CB 1.544 70.219 68.868 -0.323 0.000 1.192 262 T HN 0.361 nan 8.240 nan 0.000 0.491 263 L N 2.385 123.537 121.223 -0.118 0.000 2.325 263 L HA 0.835 5.173 4.340 -0.003 0.000 0.278 263 L C 0.093 176.937 176.870 -0.044 0.000 1.023 263 L CA -0.668 54.127 54.840 -0.076 0.000 0.811 263 L CB 1.844 43.872 42.059 -0.052 0.000 1.249 263 L HN 1.129 nan 8.230 nan 0.000 0.431 264 S N 2.256 117.939 115.700 -0.028 0.000 2.567 264 S HA 0.794 5.263 4.470 -0.003 0.000 0.270 264 S C -1.053 173.557 174.600 0.017 0.000 1.152 264 S CA -0.847 57.358 58.200 0.009 0.000 0.835 264 S CB 2.004 65.233 63.200 0.048 0.000 1.115 264 S HN 0.458 nan 8.310 nan 0.000 0.459 265 I N -1.559 119.030 120.570 0.033 0.000 3.145 265 I HA 0.919 5.087 4.170 -0.003 0.000 0.313 265 I C -1.308 174.889 176.117 0.134 0.000 1.122 265 I CA -1.261 60.072 61.300 0.056 0.000 0.987 265 I CB 1.351 39.355 38.000 0.006 0.000 1.236 265 I HN 0.724 nan 8.210 nan 0.000 0.453 266 F N 1.970 121.895 119.950 -0.042 0.000 2.507 266 F HA 0.792 5.317 4.527 -0.003 0.000 0.328 266 F C 0.261 176.035 175.800 -0.043 0.000 1.136 266 F CA 0.021 57.997 58.000 -0.039 0.000 0.930 266 F CB 1.522 40.508 39.000 -0.024 0.000 1.166 266 F HN 1.075 nan 8.300 nan 0.000 0.436 267 G N 4.053 112.523 108.800 -0.549 0.000 3.421 267 G HA2 0.512 4.470 3.960 -0.003 0.000 0.686 267 G HA3 0.512 4.470 3.960 -0.003 0.000 0.686 267 G C -1.442 173.317 174.900 -0.234 0.000 1.056 267 G CA -0.386 44.469 45.100 -0.409 0.000 0.891 267 G HN 1.708 nan 8.290 nan 0.000 0.514 268 A N 2.228 124.905 122.820 -0.239 0.000 2.608 268 A HA 0.953 5.272 4.320 -0.003 0.000 0.292 268 A C -0.618 176.863 177.584 -0.171 0.000 1.066 268 A CA 0.076 52.004 52.037 -0.181 0.000 0.676 268 A CB 1.974 20.861 19.000 -0.188 0.000 1.277 268 A HN 1.539 nan 8.150 nan 0.000 0.413 269 Q N 0.729 120.448 119.800 -0.135 0.000 2.281 269 Q HA 0.674 5.012 4.340 -0.003 0.000 0.263 269 Q C -1.684 174.248 176.000 -0.113 0.000 0.989 269 Q CA -0.267 55.468 55.803 -0.113 0.000 0.852 269 Q CB 1.744 30.427 28.738 -0.093 0.000 1.337 269 Q HN 0.824 nan 8.270 nan 0.000 0.418 270 M N 2.027 121.567 119.600 -0.100 0.000 2.662 270 M HA 0.637 5.116 4.480 -0.003 0.000 0.310 270 M C -0.782 175.365 176.300 -0.256 0.000 1.204 270 M CA -0.776 54.404 55.300 -0.200 0.000 0.891 270 M CB 2.747 35.255 32.600 -0.155 0.000 1.732 270 M HN 0.437 nan 8.290 nan 0.000 0.467 271 R N 1.088 121.278 120.500 -0.516 0.000 2.744 271 R HA 0.789 5.127 4.340 -0.003 0.000 0.279 271 R C -2.191 173.710 176.300 -0.666 0.000 0.977 271 R CA -0.389 55.488 56.100 -0.372 0.000 0.906 271 R CB 1.732 31.914 30.300 -0.197 0.000 1.197 271 R HN 0.625 nan 8.270 nan 0.000 0.463 272 F N 0.517 120.476 119.950 0.015 0.000 2.578 272 F HA 0.351 4.876 4.527 -0.002 0.000 0.311 272 F C 0.117 175.914 175.800 -0.005 0.000 1.094 272 F CA -0.735 57.268 58.000 0.005 0.000 0.923 272 F CB 2.423 41.397 39.000 -0.043 0.000 1.230 272 F HN 0.337 nan 8.300 nan 0.000 0.450 273 S N 1.759 117.569 115.700 0.182 0.000 2.537 273 S HA 0.510 4.979 4.470 -0.003 0.000 0.275 273 S C -0.011 174.631 174.600 0.070 0.000 1.272 273 S CA -0.348 57.913 58.200 0.103 0.000 1.050 273 S CB 0.609 63.856 63.200 0.079 0.000 0.961 273 S HN 0.574 nan 8.310 nan 0.000 0.496 274 L N 4.280 125.536 121.223 0.054 0.000 2.906 274 L HA 0.393 4.731 4.340 -0.003 0.000 0.255 274 L C 1.066 177.959 176.870 0.037 0.000 1.166 274 L CA 0.317 55.171 54.840 0.024 0.000 0.977 274 L CB -0.353 41.731 42.059 0.042 0.000 1.313 274 L HN 0.615 nan 8.230 nan 0.000 0.549 275 R N 0.456 120.985 120.500 0.047 0.000 2.738 275 R HA 0.058 4.396 4.340 -0.003 0.000 0.268 275 R C 0.260 176.602 176.300 0.069 0.000 1.062 275 R CA -0.065 56.067 56.100 0.053 0.000 1.158 275 R CB -0.127 30.199 30.300 0.044 0.000 1.046 275 R HN 0.258 nan 8.270 nan 0.000 0.493 276 N N 2.324 121.070 118.700 0.078 0.000 2.699 276 N HA -0.278 4.461 4.740 -0.003 0.000 0.256 276 N C -0.740 174.872 175.510 0.170 0.000 0.993 276 N CA 0.463 53.579 53.050 0.109 0.000 0.759 276 N CB -0.793 37.762 38.487 0.113 0.000 0.906 276 N HN 0.760 nan 8.380 nan 0.000 0.541 277 N N -2.395 116.383 118.700 0.131 0.000 2.863 277 N HA -0.195 4.544 4.740 -0.003 0.000 0.245 277 N C -0.364 175.219 175.510 0.121 0.000 1.001 277 N CA 1.052 54.190 53.050 0.147 0.000 0.901 277 N CB -0.413 38.188 38.487 0.189 0.000 1.124 277 N HN 0.465 nan 8.380 nan 0.000 0.582 278 R N 0.862 121.379 120.500 0.027 0.000 2.643 278 R HA 0.317 4.655 4.340 -0.003 0.000 0.270 278 R C 0.141 176.300 176.300 -0.235 0.000 1.061 278 R CA -0.234 55.739 56.100 -0.211 0.000 1.107 278 R CB 0.482 30.691 30.300 -0.151 0.000 0.999 278 R HN 0.220 nan 8.270 nan 0.000 0.460 279 L N 5.279 126.279 121.223 -0.372 0.000 2.446 279 L HA 0.380 4.719 4.340 -0.003 0.000 0.268 279 L C -2.257 174.214 176.870 -0.666 0.000 0.975 279 L CA -1.857 52.714 54.840 -0.449 0.000 0.848 279 L CB 2.202 43.946 42.059 -0.525 0.000 1.225 279 L HN 0.411 nan 8.230 nan 0.000 0.410 280 P HA 0.094 nan 4.420 nan 0.000 0.241 280 P C -0.626 175.964 177.300 -1.184 0.000 1.760 280 P CA 0.134 62.282 63.100 -1.585 0.000 1.081 280 P CB -0.147 30.838 31.700 -1.192 0.000 1.975 281 L N 3.187 123.905 121.223 -0.842 0.000 2.260 281 L HA 0.269 4.607 4.340 -0.003 0.000 0.289 281 L C 1.094 177.981 176.870 0.029 0.000 1.057 281 L CA -0.968 53.604 54.840 -0.447 0.000 0.811 281 L CB 0.848 42.476 42.059 -0.718 0.000 1.184 281 L HN 0.086 nan 8.230 nan 0.000 0.429 282 L N 2.900 124.176 121.223 0.089 0.000 2.529 282 L HA -0.046 4.292 4.340 -0.003 0.000 0.287 282 L C 1.511 178.641 176.870 0.433 0.000 1.241 282 L CA 0.372 55.402 54.840 0.317 0.000 0.857 282 L CB 0.389 42.457 42.059 0.015 0.000 1.113 282 L HN 0.731 nan 8.230 nan 0.000 0.504 283 T N -4.609 110.163 114.554 0.363 0.000 2.990 283 T HA -0.046 4.303 4.350 -0.003 0.000 0.250 283 T C 1.413 176.298 174.700 0.309 0.000 1.041 283 T CA 0.381 62.657 62.100 0.294 0.000 1.010 283 T CB -0.058 68.939 68.868 0.214 0.000 1.003 283 T HN 0.751 nan 8.240 nan 0.000 0.499 284 T N -0.716 113.954 114.554 0.194 0.000 3.118 284 T HA 0.222 4.571 4.350 -0.003 0.000 0.260 284 T C 0.446 175.192 174.700 0.077 0.000 1.139 284 T CA 0.069 62.192 62.100 0.039 0.000 1.085 284 T CB -0.270 68.579 68.868 -0.032 0.000 0.934 284 T HN 0.541 nan 8.240 nan 0.000 0.518 285 K N 0.484 120.966 120.400 0.138 0.000 2.582 285 K HA 0.338 4.656 4.320 -0.003 0.000 0.259 285 K C -0.923 175.771 176.600 0.156 0.000 0.973 285 K CA -0.705 55.656 56.287 0.124 0.000 0.880 285 K CB 1.834 34.398 32.500 0.107 0.000 1.310 285 K HN 0.080 nan 8.250 nan 0.000 0.443 286 R N 2.019 122.599 120.500 0.133 0.000 2.697 286 R HA 0.122 4.460 4.340 -0.003 0.000 0.265 286 R C -0.878 175.581 176.300 0.265 0.000 1.009 286 R CA 0.214 56.436 56.100 0.203 0.000 1.099 286 R CB 0.528 30.903 30.300 0.125 0.000 0.965 286 R HN 0.317 nan 8.270 nan 0.000 0.428 287 V N 5.444 125.579 119.914 0.369 0.000 2.604 287 V HA 0.184 4.302 4.120 -0.003 0.000 0.305 287 V C -0.179 176.117 176.094 0.338 0.000 1.043 287 V CA -0.650 61.813 62.300 0.272 0.000 0.888 287 V CB 1.685 33.590 31.823 0.138 0.000 0.995 287 V HN 0.743 nan 8.190 nan 0.000 0.429 288 F N 4.838 124.870 119.950 0.137 0.000 2.677 288 F HA 0.000 4.525 4.527 -0.003 0.000 0.358 288 F C 1.312 177.106 175.800 -0.010 0.000 1.266 288 F CA -0.102 57.967 58.000 0.116 0.000 1.262 288 F CB -0.085 39.035 39.000 0.200 0.000 1.684 288 F HN 0.865 nan 8.300 nan 0.000 0.671 289 W N 4.679 125.959 121.300 -0.034 0.000 2.318 289 W HA -0.280 4.378 4.660 -0.003 0.000 0.313 289 W C 1.944 178.233 176.519 -0.383 0.000 1.221 289 W CA 1.581 58.763 57.345 -0.272 0.000 1.266 289 W CB -0.313 29.021 29.460 -0.211 0.000 1.150 289 W HN 0.463 nan 8.180 nan 0.000 0.496 290 R N 0.226 120.461 120.500 -0.442 0.000 2.096 290 R HA -0.158 4.180 4.340 -0.003 0.000 0.240 290 R C 2.592 178.300 176.300 -0.987 0.000 1.139 290 R CA 2.248 57.969 56.100 -0.632 0.000 0.952 290 R CB -1.104 29.073 30.300 -0.205 0.000 0.854 290 R HN 0.292 nan 8.270 nan 0.000 0.436 291 G N -0.399 107.348 108.800 -1.754 0.000 2.408 291 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 291 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 291 G C 1.400 175.938 174.900 -0.602 0.000 1.150 291 G CA 0.807 45.128 45.100 -1.298 0.000 0.776 291 G HN 0.208 nan 8.290 nan 0.000 0.542 292 V N 0.342 119.737 119.914 -0.865 0.000 2.261 292 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 292 V C 2.956 178.589 176.094 -0.769 0.000 1.047 292 V CA 1.808 63.500 62.300 -1.013 0.000 1.015 292 V CB -0.969 30.101 31.823 -1.256 0.000 0.642 292 V HN 0.555 nan 8.190 nan 0.000 0.446 293 C N 0.168 118.818 119.300 -1.084 0.000 2.413 293 C HA -0.160 4.298 4.460 -0.003 0.000 0.276 293 C C 2.859 177.550 174.990 -0.498 0.000 1.236 293 C CA 1.346 59.815 59.018 -0.915 0.000 1.735 293 C CB -1.075 25.961 27.740 -1.174 0.000 2.031 293 C HN 0.604 nan 8.230 nan 0.000 0.474 294 E N 0.244 120.162 120.200 -0.470 0.000 2.110 294 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 294 E C 2.140 178.585 176.600 -0.259 0.000 0.988 294 E CA 1.279 57.495 56.400 -0.307 0.000 0.804 294 E CB -0.615 28.890 29.700 -0.325 0.000 0.745 294 E HN 0.785 nan 8.360 nan 0.000 0.458 295 E N 0.506 120.511 120.200 -0.326 0.000 2.107 295 E HA -0.154 4.194 4.350 -0.003 0.000 0.191 295 E C 2.238 178.535 176.600 -0.505 0.000 0.982 295 E CA 0.388 56.559 56.400 -0.383 0.000 0.809 295 E CB 0.026 29.554 29.700 -0.287 0.000 0.756 295 E HN 0.089 nan 8.360 nan 0.000 0.459 296 L N 0.790 121.831 121.223 -0.303 0.000 2.005 296 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 296 L C 2.214 179.104 176.870 0.033 0.000 1.072 296 L CA 1.321 56.114 54.840 -0.078 0.000 0.744 296 L CB -0.661 41.358 42.059 -0.066 0.000 0.895 296 L HN 0.164 nan 8.230 nan 0.000 0.433 297 L N -1.035 120.182 121.223 -0.011 0.000 2.043 297 L HA -0.251 4.087 4.340 -0.003 0.000 0.212 297 L C 2.300 179.240 176.870 0.116 0.000 1.075 297 L CA 2.029 56.909 54.840 0.067 0.000 0.752 297 L CB -1.532 40.553 42.059 0.044 0.000 0.891 297 L HN 0.619 nan 8.230 nan 0.000 0.432 298 W N -0.570 120.631 121.300 -0.164 0.000 2.338 298 W HA -0.281 4.377 4.660 -0.003 0.000 0.304 298 W C 2.397 178.870 176.519 -0.077 0.000 1.212 298 W CA 1.483 58.725 57.345 -0.170 0.000 1.264 298 W CB -0.425 28.846 29.460 -0.316 0.000 1.142 298 W HN 0.101 nan 8.180 nan 0.000 0.512 299 F N -0.114 119.845 119.950 0.014 0.000 2.075 299 F HA -0.230 4.296 4.527 -0.003 0.000 0.297 299 F C 2.364 178.081 175.800 -0.137 0.000 1.113 299 F CA 1.086 58.927 58.000 -0.264 0.000 1.218 299 F CB -1.627 37.219 39.000 -0.257 0.000 0.984 299 F HN -0.238 nan 8.300 nan 0.000 0.472 300 L N -0.019 121.378 121.223 0.290 0.000 2.129 300 L HA -0.210 4.129 4.340 -0.003 0.000 0.212 300 L C 2.278 179.209 176.870 0.101 0.000 1.087 300 L CA 1.662 56.643 54.840 0.235 0.000 0.757 300 L CB -1.148 41.028 42.059 0.196 0.000 0.896 300 L HN 0.206 nan 8.230 nan 0.000 0.434 301 R N -0.942 119.586 120.500 0.046 0.000 2.307 301 R HA 0.020 4.358 4.340 -0.003 0.000 0.199 301 R C 1.482 177.759 176.300 -0.040 0.000 1.000 301 R CA 0.638 56.747 56.100 0.015 0.000 1.023 301 R CB -0.013 30.307 30.300 0.032 0.000 0.908 301 R HN 0.533 nan 8.270 nan 0.000 0.473 302 G N 0.978 109.707 108.800 -0.118 0.000 2.199 302 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.254 302 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.254 302 G C -0.024 174.763 174.900 -0.188 0.000 0.982 302 G CA -0.057 44.955 45.100 -0.147 0.000 0.632 302 G HN 0.284 nan 8.290 nan 0.000 0.529 303 E N 0.315 120.296 120.200 -0.365 0.000 2.485 303 E HA 0.259 4.607 4.350 -0.003 0.000 0.266 303 E C 1.374 177.518 176.600 -0.759 0.000 1.090 303 E CA 1.457 57.537 56.400 -0.533 0.000 0.987 303 E CB 0.375 29.507 29.700 -0.947 0.000 0.974 303 E HN 0.943 nan 8.360 nan 0.000 0.455 304 T N -2.607 111.711 114.554 -0.393 0.000 3.412 304 T HA 0.002 4.350 4.350 -0.003 0.000 0.305 304 T C -0.437 174.340 174.700 0.130 0.000 0.892 304 T CA -0.477 61.443 62.100 -0.301 0.000 0.936 304 T CB -0.364 68.343 68.868 -0.268 0.000 1.202 304 T HN 0.346 nan 8.240 nan 0.000 0.621 305 Y N 2.897 123.291 120.300 0.155 0.000 2.593 305 Y HA 0.749 5.297 4.550 -0.003 0.000 0.331 305 Y C 1.308 177.334 175.900 0.210 0.000 0.986 305 Y CA -2.010 56.114 58.100 0.040 0.000 1.262 305 Y CB 0.592 38.873 38.460 -0.298 0.000 1.098 305 Y HN 0.255 nan 8.280 nan 0.000 0.506 306 A N 4.614 127.483 122.820 0.082 0.000 2.204 306 A HA -0.227 4.092 4.320 -0.003 0.000 0.220 306 A C 2.242 179.566 177.584 -0.433 0.000 1.165 306 A CA 1.829 53.693 52.037 -0.290 0.000 0.671 306 A CB -0.415 18.517 19.000 -0.113 0.000 0.792 306 A HN 0.770 nan 8.150 nan 0.000 0.473 307 K N -0.100 119.891 120.400 -0.682 0.000 2.217 307 K HA -0.052 4.266 4.320 -0.003 0.000 0.202 307 K C 1.788 178.104 176.600 -0.474 0.000 1.051 307 K CA 1.145 57.037 56.287 -0.658 0.000 0.952 307 K CB -0.108 31.777 32.500 -1.026 0.000 0.736 307 K HN 0.464 nan 8.250 nan 0.000 0.453 308 K N 0.146 120.294 120.400 -0.419 0.000 2.209 308 K HA -0.128 4.191 4.320 -0.003 0.000 0.204 308 K C 1.749 178.182 176.600 -0.278 0.000 1.048 308 K CA 0.735 56.910 56.287 -0.185 0.000 0.940 308 K CB 0.049 32.596 32.500 0.078 0.000 0.729 308 K HN 0.079 nan 8.250 nan 0.000 0.451 309 L N 0.580 121.507 121.223 -0.495 0.000 2.127 309 L HA -0.073 4.265 4.340 -0.003 0.000 0.203 309 L C 2.396 179.042 176.870 -0.374 0.000 1.080 309 L CA 1.543 56.050 54.840 -0.555 0.000 0.768 309 L CB -0.550 40.968 42.059 -0.902 0.000 0.924 309 L HN 0.120 nan 8.230 nan 0.000 0.444 310 S N -1.733 113.777 115.700 -0.316 0.000 2.383 310 S HA -0.138 4.331 4.470 -0.003 0.000 0.227 310 S C 1.377 175.864 174.600 -0.188 0.000 1.026 310 S CA 0.990 59.054 58.200 -0.227 0.000 0.981 310 S CB -0.545 62.619 63.200 -0.059 0.000 0.818 310 S HN 0.388 nan 8.310 nan 0.000 0.472 311 D N 1.592 121.896 120.400 -0.161 0.000 2.379 311 D HA 0.077 4.715 4.640 -0.003 0.000 0.243 311 D C 0.587 176.826 176.300 -0.103 0.000 1.088 311 D CA 0.486 54.428 54.000 -0.097 0.000 0.925 311 D CB 0.083 40.834 40.800 -0.082 0.000 0.888 311 D HN 0.400 nan 8.370 nan 0.000 0.529 312 K N -0.890 119.413 120.400 -0.162 0.000 2.536 312 K HA 0.222 4.541 4.320 -0.003 0.000 0.203 312 K C 1.041 177.547 176.600 -0.157 0.000 1.063 312 K CA -0.215 55.986 56.287 -0.143 0.000 1.063 312 K CB 1.004 33.402 32.500 -0.171 0.000 0.843 312 K HN 0.033 nan 8.250 nan 0.000 0.521 313 G N 1.326 109.982 108.800 -0.239 0.000 2.179 313 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.257 313 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.257 313 G C -0.004 174.684 174.900 -0.354 0.000 1.010 313 G CA 0.450 45.379 45.100 -0.284 0.000 0.736 313 G HN 0.123 nan 8.290 nan 0.000 0.513 314 V N 1.749 121.394 119.914 -0.448 0.000 2.250 314 V HA 0.331 4.450 4.120 -0.003 0.000 0.268 314 V C 0.797 176.689 176.094 -0.336 0.000 1.043 314 V CA -0.855 61.308 62.300 -0.228 0.000 0.814 314 V CB 0.814 32.503 31.823 -0.223 0.000 1.072 314 V HN 0.406 nan 8.190 nan 0.000 0.451 315 H N 4.162 123.250 119.070 0.029 0.000 2.533 315 H HA 0.133 4.687 4.556 -0.003 0.000 0.271 315 H C 2.062 177.369 175.328 -0.034 0.000 1.000 315 H CA 0.576 56.615 56.048 -0.014 0.000 1.149 315 H CB 0.366 30.119 29.762 -0.016 0.000 1.375 315 H HN 0.779 nan 8.280 nan 0.000 0.582 316 I N -2.869 117.705 120.570 0.008 0.000 2.597 316 I HA -0.206 3.963 4.170 -0.003 0.000 0.262 316 I C 1.039 177.003 176.117 -0.254 0.000 1.194 316 I CA 1.421 62.638 61.300 -0.139 0.000 1.437 316 I CB -0.336 37.520 38.000 -0.240 0.000 1.096 316 I HN 0.029 nan 8.210 nan 0.000 0.451 317 W N 1.297 122.522 121.300 -0.125 0.000 2.966 317 W HA 0.222 4.881 4.660 -0.003 0.000 0.406 317 W C 1.357 177.848 176.519 -0.047 0.000 1.027 317 W CA -0.535 56.754 57.345 -0.093 0.000 1.930 317 W CB 0.228 29.594 29.460 -0.157 0.000 1.144 317 W HN 0.039 nan 8.180 nan 0.000 0.626 318 D N 0.343 120.817 120.400 0.123 0.000 2.077 318 D HA -0.192 4.446 4.640 -0.003 0.000 0.196 318 D C 1.694 178.034 176.300 0.066 0.000 0.986 318 D CA 1.602 55.663 54.000 0.101 0.000 0.829 318 D CB -0.384 40.458 40.800 0.071 0.000 0.983 318 D HN 0.063 nan 8.370 nan 0.000 0.453 319 D N 0.496 120.884 120.400 -0.021 0.000 2.203 319 D HA -0.141 4.498 4.640 -0.003 0.000 0.199 319 D C 1.311 177.516 176.300 -0.160 0.000 0.997 319 D CA 0.832 54.778 54.000 -0.090 0.000 0.863 319 D CB -0.128 40.570 40.800 -0.170 0.000 0.928 319 D HN 0.233 nan 8.370 nan 0.000 0.458 320 N N -0.225 118.413 118.700 -0.103 0.000 2.325 320 N HA 0.007 4.746 4.740 -0.003 0.000 0.182 320 N C 1.799 177.588 175.510 0.465 0.000 1.088 320 N CA 0.375 53.391 53.050 -0.056 0.000 0.879 320 N CB 0.535 39.065 38.487 0.071 0.000 0.983 320 N HN 0.177 nan 8.380 nan 0.000 0.471 321 G N 0.724 109.739 108.800 0.359 0.000 2.603 321 G HA2 -0.089 3.870 3.960 -0.003 0.000 0.214 321 G HA3 -0.089 3.870 3.960 -0.003 0.000 0.214 321 G C 0.555 175.634 174.900 0.297 0.000 1.140 321 G CA 0.101 45.407 45.100 0.343 0.000 0.800 321 G HN 0.328 nan 8.290 nan 0.000 0.533 322 S N 0.299 116.154 115.700 0.258 0.000 2.571 322 S HA -0.049 4.420 4.470 -0.003 0.000 0.298 322 S C 1.492 176.221 174.600 0.214 0.000 1.280 322 S CA 0.323 58.649 58.200 0.211 0.000 1.052 322 S CB 1.125 64.434 63.200 0.181 0.000 0.799 322 S HN 0.339 nan 8.310 nan 0.000 0.501 323 R N 2.992 123.588 120.500 0.160 0.000 2.117 323 R HA -0.131 4.207 4.340 -0.003 0.000 0.243 323 R C 2.169 178.538 176.300 0.114 0.000 1.143 323 R CA 2.199 58.378 56.100 0.133 0.000 0.968 323 R CB -1.316 29.046 30.300 0.104 0.000 0.863 323 R HN 0.852 nan 8.270 nan 0.000 0.444 324 A N -0.134 122.761 122.820 0.125 0.000 1.825 324 A HA -0.096 4.223 4.320 -0.003 0.000 0.214 324 A C 2.101 179.762 177.584 0.129 0.000 1.206 324 A CA 1.256 53.360 52.037 0.112 0.000 0.609 324 A CB -1.142 17.927 19.000 0.115 0.000 0.851 324 A HN 0.455 nan 8.150 nan 0.000 0.445 325 F N 0.402 120.391 119.950 0.064 0.000 2.147 325 F HA -0.229 4.296 4.527 -0.003 0.000 0.301 325 F C 1.738 177.583 175.800 0.074 0.000 1.084 325 F CA 1.560 59.602 58.000 0.070 0.000 1.268 325 F CB -0.344 38.709 39.000 0.088 0.000 1.009 325 F HN 0.125 nan 8.300 nan 0.000 0.486 326 L N 0.553 121.753 121.223 -0.039 0.000 1.961 326 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 326 L C 2.355 179.125 176.870 -0.167 0.000 1.072 326 L CA 1.977 56.748 54.840 -0.115 0.000 0.749 326 L CB -1.518 40.595 42.059 0.090 0.000 0.889 326 L HN 0.098 nan 8.230 nan 0.000 0.432 327 D N -1.133 119.225 120.400 -0.071 0.000 2.190 327 D HA -0.210 4.428 4.640 -0.003 0.000 0.200 327 D C 2.337 178.568 176.300 -0.116 0.000 0.992 327 D CA 1.531 55.486 54.000 -0.075 0.000 0.854 327 D CB -0.057 40.729 40.800 -0.023 0.000 0.936 327 D HN 0.299 nan 8.370 nan 0.000 0.462 328 S N -0.159 115.456 115.700 -0.142 0.000 2.399 328 S HA -0.128 4.340 4.470 -0.003 0.000 0.231 328 S C 1.680 176.137 174.600 -0.239 0.000 1.022 328 S CA 0.796 58.902 58.200 -0.156 0.000 0.983 328 S CB 0.093 63.222 63.200 -0.118 0.000 0.803 328 S HN 0.053 nan 8.310 nan 0.000 0.480 329 R N -0.130 120.146 120.500 -0.373 0.000 2.359 329 R HA 0.198 4.536 4.340 -0.003 0.000 0.231 329 R C 1.466 177.630 176.300 -0.227 0.000 0.913 329 R CA 0.678 56.577 56.100 -0.335 0.000 1.075 329 R CB -0.223 29.796 30.300 -0.469 0.000 1.087 329 R HN 0.571 nan 8.270 nan 0.000 0.515 330 G N 0.912 109.595 108.800 -0.195 0.000 2.159 330 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.256 330 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.256 330 G C 0.219 174.988 174.900 -0.220 0.000 0.977 330 G CA -0.070 44.929 45.100 -0.168 0.000 0.652 330 G HN 0.300 nan 8.290 nan 0.000 0.531 331 L N 2.484 123.545 121.223 -0.271 0.000 2.536 331 L HA 0.276 4.614 4.340 -0.003 0.000 0.242 331 L C 2.186 178.902 176.870 -0.257 0.000 1.280 331 L CA 0.324 54.910 54.840 -0.423 0.000 1.221 331 L CB -0.010 41.751 42.059 -0.496 0.000 1.449 331 L HN 0.399 nan 8.230 nan 0.000 0.405 332 T N -3.783 110.663 114.554 -0.179 0.000 2.904 332 T HA -0.083 4.266 4.350 -0.003 0.000 0.267 332 T C 1.381 176.076 174.700 -0.009 0.000 1.059 332 T CA 0.538 62.597 62.100 -0.068 0.000 1.137 332 T CB 0.063 68.898 68.868 -0.054 0.000 0.879 332 T HN 0.309 nan 8.240 nan 0.000 0.467 333 E N 0.516 120.690 120.200 -0.043 0.000 2.482 333 E HA 0.061 4.410 4.350 -0.003 0.000 0.196 333 E C -0.389 176.422 176.600 0.352 0.000 1.047 333 E CA 0.218 56.680 56.400 0.103 0.000 0.869 333 E CB -0.256 29.483 29.700 0.065 0.000 0.836 333 E HN 0.592 nan 8.360 nan 0.000 0.520 334 Y N 1.418 121.786 120.300 0.112 0.000 2.316 334 Y HA 0.221 4.770 4.550 -0.003 0.000 0.331 334 Y C 1.009 177.016 175.900 0.180 0.000 1.083 334 Y CA -1.770 56.429 58.100 0.166 0.000 1.206 334 Y CB 0.252 38.784 38.460 0.120 0.000 1.195 334 Y HN -0.082 nan 8.280 nan 0.000 0.497 335 E N 3.162 123.581 120.200 0.365 0.000 2.415 335 E HA 0.003 4.351 4.350 -0.003 0.000 0.262 335 E C -0.102 176.666 176.600 0.281 0.000 1.038 335 E CA -0.644 55.908 56.400 0.252 0.000 0.921 335 E CB 0.648 30.466 29.700 0.198 0.000 0.950 335 E HN 0.524 nan 8.360 nan 0.000 0.438 336 E N 5.409 125.753 120.200 0.240 0.000 2.534 336 E HA -0.190 4.159 4.350 -0.003 0.000 0.264 336 E C 0.347 177.133 176.600 0.310 0.000 0.981 336 E CA 0.156 56.701 56.400 0.243 0.000 0.948 336 E CB 0.469 30.281 29.700 0.187 0.000 0.934 336 E HN 0.670 nan 8.360 nan 0.000 0.459 337 M N -0.790 118.980 119.600 0.284 0.000 2.961 337 M HA -0.180 4.298 4.480 -0.003 0.000 0.198 337 M C -0.391 176.125 176.300 0.359 0.000 0.610 337 M CA 0.977 56.437 55.300 0.267 0.000 0.755 337 M CB -1.929 30.750 32.600 0.131 0.000 2.707 337 M HN 0.708 nan 8.290 nan 0.000 0.299 338 D N 1.518 122.123 120.400 0.341 0.000 2.428 338 D HA 0.480 5.118 4.640 -0.003 0.000 0.221 338 D C 1.006 177.390 176.300 0.141 0.000 1.123 338 D CA -0.179 53.965 54.000 0.240 0.000 0.869 338 D CB 0.407 41.339 40.800 0.220 0.000 1.032 338 D HN 0.413 nan 8.370 nan 0.000 0.506 339 L N 2.834 124.100 121.223 0.072 0.000 2.376 339 L HA 0.192 4.530 4.340 -0.003 0.000 0.219 339 L C 1.595 178.387 176.870 -0.128 0.000 1.133 339 L CA 0.505 55.366 54.840 0.035 0.000 0.816 339 L CB -0.696 41.320 42.059 -0.071 0.000 0.933 339 L HN 0.626 nan 8.230 nan 0.000 0.449 340 G N 0.215 108.714 108.800 -0.503 0.000 2.582 340 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.222 340 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.222 340 G C -2.578 171.391 174.900 -1.550 0.000 1.311 340 G CA -0.383 44.118 45.100 -0.998 0.000 0.915 340 G HN -0.020 nan 8.290 nan 0.000 0.528 341 P HA 0.323 nan 4.420 nan 0.000 0.225 341 P C 0.850 177.787 177.300 -0.604 0.000 1.768 341 P CA 0.562 62.802 63.100 -1.433 0.000 0.943 341 P CB -0.459 30.583 31.700 -1.098 0.000 1.936 342 V N -2.404 117.196 119.914 -0.524 0.000 3.336 342 V HA 0.152 4.270 4.120 -0.003 0.000 0.304 342 V C 1.371 177.300 176.094 -0.275 0.000 1.073 342 V CA -0.555 61.537 62.300 -0.346 0.000 1.074 342 V CB -0.692 30.987 31.823 -0.241 0.000 1.161 342 V HN 0.137 nan 8.190 nan 0.000 0.460 343 Y N 1.949 122.069 120.300 -0.299 0.000 1.343 343 Y HA -0.404 4.144 4.550 -0.003 0.000 0.087 343 Y C 2.527 177.868 175.900 -0.931 0.000 0.618 343 Y CA 3.032 60.780 58.100 -0.588 0.000 0.294 343 Y CB -1.961 36.063 38.460 -0.726 0.000 0.528 343 Y HN 0.847 nan 8.280 nan 0.000 0.801 344 G N -1.227 107.024 108.800 -0.915 0.000 2.550 344 G HA2 -0.346 3.613 3.960 -0.003 0.000 0.222 344 G HA3 -0.346 3.613 3.960 -0.003 0.000 0.222 344 G C 1.469 176.135 174.900 -0.390 0.000 1.113 344 G CA 1.176 45.754 45.100 -0.870 0.000 0.748 344 G HN 0.517 nan 8.290 nan 0.000 0.585 345 F N 1.026 120.727 119.950 -0.414 0.000 2.126 345 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 345 F C 2.860 178.564 175.800 -0.161 0.000 1.096 345 F CA 1.974 59.812 58.000 -0.270 0.000 1.255 345 F CB 0.108 38.884 39.000 -0.373 0.000 0.997 345 F HN 0.107 nan 8.300 nan 0.000 0.479 346 Q N -0.684 119.098 119.800 -0.030 0.000 2.230 346 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 346 Q C 2.038 178.236 176.000 0.331 0.000 0.963 346 Q CA 1.180 57.027 55.803 0.073 0.000 0.866 346 Q CB -0.772 28.030 28.738 0.107 0.000 0.931 346 Q HN 0.536 nan 8.270 nan 0.000 0.452 347 W N 1.279 122.614 121.300 0.059 0.000 2.381 347 W HA -0.064 4.594 4.660 -0.003 0.000 0.301 347 W C 2.055 178.499 176.519 -0.125 0.000 1.205 347 W CA 0.577 57.953 57.345 0.052 0.000 1.285 347 W CB -0.471 28.983 29.460 -0.011 0.000 1.133 347 W HN 0.145 nan 8.180 nan 0.000 0.521 348 R N -1.186 119.258 120.500 -0.093 0.000 2.128 348 R HA 0.032 4.370 4.340 -0.003 0.000 0.211 348 R C 0.311 176.223 176.300 -0.646 0.000 1.067 348 R CA 0.959 56.788 56.100 -0.451 0.000 1.010 348 R CB -1.022 28.830 30.300 -0.746 0.000 0.922 348 R HN 0.233 nan 8.270 nan 0.000 0.457 349 H N -0.494 118.392 119.070 -0.305 0.000 2.336 349 H HA 0.184 4.738 4.556 -0.003 0.000 0.230 349 H C -0.865 174.305 175.328 -0.262 0.000 1.426 349 H CA -1.106 54.712 56.048 -0.383 0.000 1.359 349 H CB -0.561 28.712 29.762 -0.815 0.000 1.555 349 H HN -0.069 nan 8.280 nan 0.000 0.512 350 F N 1.986 121.907 119.950 -0.048 0.000 2.571 350 F HA 0.288 4.814 4.527 -0.003 0.000 0.384 350 F C 1.429 177.273 175.800 0.074 0.000 1.058 350 F CA 1.376 59.401 58.000 0.041 0.000 1.200 350 F CB 0.454 39.502 39.000 0.079 0.000 1.077 350 F HN 0.733 nan 8.300 nan 0.000 0.558 351 G N 4.007 112.605 108.800 -0.336 0.000 2.147 351 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.244 351 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.244 351 G C 0.086 175.036 174.900 0.084 0.000 1.005 351 G CA -0.043 45.004 45.100 -0.088 0.000 0.713 351 G HN 1.231 nan 8.290 nan 0.000 0.515 352 A N -0.096 122.815 122.820 0.152 0.000 2.354 352 A HA 0.847 5.166 4.320 -0.003 0.000 0.269 352 A C 0.957 178.720 177.584 0.298 0.000 1.109 352 A CA 0.683 52.861 52.037 0.235 0.000 0.800 352 A CB 0.713 19.856 19.000 0.238 0.000 1.045 352 A HN 2.075 nan 8.150 nan 0.000 0.489 353 A N 1.783 124.746 122.820 0.238 0.000 2.473 353 A HA 0.389 4.707 4.320 -0.003 0.000 0.282 353 A C -0.341 177.413 177.584 0.284 0.000 1.163 353 A CA 0.059 52.211 52.037 0.192 0.000 0.827 353 A CB -0.719 18.349 19.000 0.115 0.000 1.098 353 A HN 0.830 nan 8.150 nan 0.000 0.515 354 Y N 3.517 123.836 120.300 0.033 0.000 2.393 354 Y HA 0.300 4.849 4.550 -0.003 0.000 0.338 354 Y C 1.205 177.077 175.900 -0.046 0.000 1.029 354 Y CA 0.799 58.842 58.100 -0.096 0.000 1.239 354 Y CB 0.938 39.103 38.460 -0.491 0.000 1.170 354 Y HN 0.737 nan 8.280 nan 0.000 0.515 355 T N 3.894 118.153 114.554 -0.492 0.000 3.234 355 T HA 0.212 4.560 4.350 -0.003 0.000 0.235 355 T C -0.284 173.796 174.700 -1.033 0.000 0.971 355 T CA 0.278 62.093 62.100 -0.474 0.000 1.292 355 T CB 0.034 68.771 68.868 -0.218 0.000 0.994 355 T HN 0.477 nan 8.240 nan 0.000 0.412 356 H N -0.257 118.347 119.070 -0.777 0.000 3.008 356 H HA 0.304 4.859 4.556 -0.003 0.000 0.354 356 H C 0.835 175.827 175.328 -0.560 0.000 1.252 356 H CA -0.342 55.264 56.048 -0.736 0.000 1.117 356 H CB 1.594 31.067 29.762 -0.483 0.000 1.857 356 H HN 0.453 nan 8.280 nan 0.000 0.547 357 H N 0.221 119.216 119.070 -0.125 0.000 2.326 357 H HA -0.125 4.429 4.556 -0.003 0.000 0.301 357 H C 0.830 176.193 175.328 0.059 0.000 1.081 357 H CA 2.003 58.078 56.048 0.045 0.000 1.334 357 H CB -0.117 29.628 29.762 -0.028 0.000 1.385 357 H HN 0.527 nan 8.280 nan 0.000 0.504 358 D N 1.328 121.392 120.400 -0.559 0.000 2.348 358 D HA 0.072 4.710 4.640 -0.003 0.000 0.216 358 D C 1.150 177.360 176.300 -0.150 0.000 0.970 358 D CA 0.637 54.508 54.000 -0.216 0.000 0.889 358 D CB -0.592 39.993 40.800 -0.359 0.000 0.912 358 D HN 0.694 nan 8.370 nan 0.000 0.524 359 A N 0.394 123.095 122.820 -0.199 0.000 2.433 359 A HA 0.082 4.401 4.320 -0.003 0.000 0.250 359 A C 0.319 177.694 177.584 -0.349 0.000 1.113 359 A CA -0.214 51.630 52.037 -0.321 0.000 0.794 359 A CB -0.158 18.544 19.000 -0.497 0.000 1.067 359 A HN 0.358 nan 8.150 nan 0.000 0.510 360 N N -0.834 117.577 118.700 -0.482 0.000 2.419 360 N HA 0.431 5.170 4.740 -0.003 0.000 0.277 360 N C -1.283 173.834 175.510 -0.654 0.000 1.006 360 N CA -0.340 52.474 53.050 -0.393 0.000 0.923 360 N CB 0.471 38.796 38.487 -0.269 0.000 1.140 360 N HN 0.556 nan 8.380 nan 0.000 0.488 361 Y N 1.034 121.165 120.300 -0.282 0.000 2.720 361 Y HA 0.241 4.790 4.550 -0.003 0.000 0.268 361 Y C -0.371 175.142 175.900 -0.644 0.000 1.142 361 Y CA -0.742 57.075 58.100 -0.473 0.000 1.193 361 Y CB 0.257 38.331 38.460 -0.642 0.000 1.176 361 Y HN 0.453 nan 8.280 nan 0.000 0.542 362 D N 0.250 120.362 120.400 -0.480 0.000 2.414 362 D HA 0.206 4.845 4.640 -0.003 0.000 0.242 362 D C 1.450 177.325 176.300 -0.708 0.000 1.129 362 D CA 1.543 55.028 54.000 -0.858 0.000 0.885 362 D CB 1.272 41.245 40.800 -1.378 0.000 1.198 362 D HN 0.545 nan 8.370 nan 0.000 0.437 363 G N 1.973 110.419 108.800 -0.591 0.000 2.228 363 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.270 363 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.270 363 G C 0.336 175.241 174.900 0.008 0.000 0.976 363 G CA 0.134 45.203 45.100 -0.052 0.000 0.636 363 G HN 0.531 nan 8.290 nan 0.000 0.542 364 Q N 0.632 120.402 119.800 -0.049 0.000 2.286 364 Q HA 0.485 4.824 4.340 -0.003 0.000 0.257 364 Q C 0.969 177.037 176.000 0.113 0.000 0.941 364 Q CA 0.736 56.547 55.803 0.014 0.000 0.912 364 Q CB 1.225 29.947 28.738 -0.028 0.000 1.192 364 Q HN 1.595 nan 8.270 nan 0.000 0.410 365 G N 0.938 109.808 108.800 0.116 0.000 2.741 365 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.222 365 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.222 365 G C -0.685 174.304 174.900 0.148 0.000 1.364 365 G CA -0.576 44.612 45.100 0.146 0.000 0.866 365 G HN 0.483 nan 8.290 nan 0.000 0.555 366 V N 0.983 121.004 119.914 0.178 0.000 2.364 366 V HA 0.416 4.534 4.120 -0.003 0.000 0.272 366 V C 0.140 176.296 176.094 0.102 0.000 1.036 366 V CA -0.101 62.278 62.300 0.132 0.000 0.880 366 V CB 1.596 33.488 31.823 0.115 0.000 0.991 366 V HN 0.735 nan 8.190 nan 0.000 0.460 367 D N 4.354 124.790 120.400 0.060 0.000 2.435 367 D HA 0.151 4.790 4.640 -0.003 0.000 0.230 367 D C 1.272 177.581 176.300 0.014 0.000 1.215 367 D CA 0.095 54.101 54.000 0.011 0.000 0.947 367 D CB 0.900 41.708 40.800 0.013 0.000 1.048 367 D HN 0.604 nan 8.370 nan 0.000 0.512 368 Q N 2.721 122.542 119.800 0.035 0.000 2.002 368 Q HA -0.169 4.170 4.340 -0.003 0.000 0.204 368 Q C 1.780 177.754 176.000 -0.043 0.000 0.988 368 Q CA 0.908 56.732 55.803 0.035 0.000 0.843 368 Q CB 0.163 28.976 28.738 0.124 0.000 0.908 368 Q HN 0.555 nan 8.270 nan 0.000 0.420 369 I N 1.390 121.871 120.570 -0.149 0.000 2.163 369 I HA -0.261 3.907 4.170 -0.003 0.000 0.243 369 I C 2.392 178.441 176.117 -0.115 0.000 1.085 369 I CA 1.514 62.677 61.300 -0.229 0.000 1.347 369 I CB -1.079 36.765 38.000 -0.260 0.000 1.044 369 I HN 0.263 nan 8.210 nan 0.000 0.408 370 K N 1.032 121.392 120.400 -0.066 0.000 2.097 370 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 370 K C 2.221 178.804 176.600 -0.028 0.000 1.049 370 K CA 1.518 57.784 56.287 -0.035 0.000 0.933 370 K CB 0.003 32.498 32.500 -0.008 0.000 0.717 370 K HN 0.260 nan 8.250 nan 0.000 0.442 371 A N 1.228 124.038 122.820 -0.017 0.000 1.877 371 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 371 A C 2.085 179.664 177.584 -0.009 0.000 1.186 371 A CA 1.448 53.482 52.037 -0.004 0.000 0.620 371 A CB -0.554 18.453 19.000 0.011 0.000 0.822 371 A HN 0.331 nan 8.150 nan 0.000 0.443 372 I N -0.500 120.064 120.570 -0.009 0.000 2.226 372 I HA -0.214 3.955 4.170 -0.003 0.000 0.245 372 I C 2.346 178.418 176.117 -0.074 0.000 1.100 372 I CA 1.051 62.348 61.300 -0.005 0.000 1.374 372 I CB -0.292 37.743 38.000 0.058 0.000 1.057 372 I HN 0.147 nan 8.210 nan 0.000 0.413 373 V N 0.673 120.525 119.914 -0.103 0.000 2.392 373 V HA -0.263 3.856 4.120 -0.003 0.000 0.249 373 V C 2.485 178.536 176.094 -0.072 0.000 1.059 373 V CA 1.751 63.983 62.300 -0.113 0.000 1.051 373 V CB -0.575 31.195 31.823 -0.089 0.000 0.658 373 V HN 0.415 nan 8.190 nan 0.000 0.455 374 E N -0.197 119.975 120.200 -0.046 0.000 2.107 374 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 374 E C 2.320 178.903 176.600 -0.029 0.000 0.982 374 E CA 1.627 58.009 56.400 -0.031 0.000 0.809 374 E CB -0.554 29.135 29.700 -0.018 0.000 0.756 374 E HN 0.623 nan 8.360 nan 0.000 0.459 375 T N 2.240 116.779 114.554 -0.026 0.000 2.701 375 T HA -0.122 4.226 4.350 -0.003 0.000 0.263 375 T C 1.871 176.552 174.700 -0.032 0.000 1.040 375 T CA 0.569 62.657 62.100 -0.019 0.000 1.147 375 T CB -0.316 68.550 68.868 -0.003 0.000 0.865 375 T HN -0.001 nan 8.240 nan 0.000 0.426 376 L N 1.436 122.630 121.223 -0.048 0.000 2.064 376 L HA -0.152 4.187 4.340 -0.003 0.000 0.216 376 L C 2.158 178.995 176.870 -0.056 0.000 1.077 376 L CA 1.804 56.605 54.840 -0.065 0.000 0.766 376 L CB -0.712 41.276 42.059 -0.119 0.000 0.890 376 L HN 0.280 nan 8.230 nan 0.000 0.435 377 K N -1.925 118.445 120.400 -0.051 0.000 2.305 377 K HA -0.004 4.314 4.320 -0.003 0.000 0.199 377 K C 1.632 178.214 176.600 -0.031 0.000 1.047 377 K CA 1.337 57.600 56.287 -0.040 0.000 0.976 377 K CB 0.051 32.529 32.500 -0.037 0.000 0.765 377 K HN 0.550 nan 8.250 nan 0.000 0.474 378 T N -2.925 111.612 114.554 -0.028 0.000 2.971 378 T HA 0.077 4.425 4.350 -0.003 0.000 0.252 378 T C 0.300 174.986 174.700 -0.023 0.000 1.022 378 T CA -0.181 61.905 62.100 -0.023 0.000 0.980 378 T CB 0.156 69.014 68.868 -0.018 0.000 1.044 378 T HN -0.019 nan 8.240 nan 0.000 0.501 379 N N 1.657 120.340 118.700 -0.027 0.000 2.946 379 N HA 0.274 5.012 4.740 -0.003 0.000 0.213 379 N C -2.781 172.706 175.510 -0.037 0.000 1.440 379 N CA -1.221 51.812 53.050 -0.029 0.000 0.745 379 N CB 1.582 40.056 38.487 -0.022 0.000 1.471 379 N HN -0.075 nan 8.380 nan 0.000 0.569 380 P HA 0.152 nan 4.420 nan 0.000 0.249 380 P C -0.367 176.872 177.300 -0.101 0.000 1.241 380 P CA 0.483 63.545 63.100 -0.063 0.000 0.781 380 P CB 0.546 32.210 31.700 -0.061 0.000 1.088 381 D N -0.577 119.767 120.400 -0.093 0.000 2.407 381 D HA 0.019 4.657 4.640 -0.003 0.000 0.208 381 D C 0.309 176.557 176.300 -0.087 0.000 1.083 381 D CA 0.131 54.055 54.000 -0.126 0.000 0.844 381 D CB -0.379 40.364 40.800 -0.095 0.000 0.967 381 D HN 0.107 nan 8.370 nan 0.000 0.506 382 D N 0.553 120.924 120.400 -0.049 0.000 2.533 382 D HA -0.054 4.584 4.640 -0.003 0.000 0.236 382 D C 0.744 177.043 176.300 -0.002 0.000 1.137 382 D CA 0.387 54.376 54.000 -0.018 0.000 0.867 382 D CB 0.628 41.426 40.800 -0.003 0.000 1.170 382 D HN -0.070 nan 8.370 nan 0.000 0.474 383 R N 2.966 123.472 120.500 0.010 0.000 2.391 383 R HA 0.177 4.515 4.340 -0.003 0.000 0.249 383 R C 0.597 176.919 176.300 0.036 0.000 0.957 383 R CA 0.101 56.220 56.100 0.032 0.000 1.093 383 R CB 0.386 30.704 30.300 0.030 0.000 1.156 383 R HN 0.318 nan 8.270 nan 0.000 0.526 384 R N -0.103 120.418 120.500 0.036 0.000 2.629 384 R HA 0.267 4.605 4.340 -0.003 0.000 0.408 384 R C -0.185 176.150 176.300 0.059 0.000 1.057 384 R CA -0.157 55.962 56.100 0.033 0.000 1.119 384 R CB 0.692 31.002 30.300 0.017 0.000 1.403 384 R HN 0.015 nan 8.270 nan 0.000 0.576 385 M N 3.018 122.676 119.600 0.097 0.000 3.011 385 M HA 0.243 4.722 4.480 -0.003 0.000 0.292 385 M C -0.668 175.768 176.300 0.226 0.000 1.440 385 M CA 0.342 55.745 55.300 0.171 0.000 1.552 385 M CB -0.082 32.644 32.600 0.210 0.000 1.187 385 M HN 0.129 nan 8.290 nan 0.000 0.520 386 L N 0.122 121.444 121.223 0.166 0.000 2.506 386 L HA 0.845 5.184 4.340 -0.003 0.000 0.257 386 L C -1.411 175.549 176.870 0.149 0.000 0.964 386 L CA -1.171 53.730 54.840 0.101 0.000 0.836 386 L CB 1.788 43.805 42.059 -0.071 0.000 1.384 386 L HN 0.409 nan 8.230 nan 0.000 0.410 387 F N -0.826 119.088 119.950 -0.060 0.000 2.522 387 F HA 0.915 5.441 4.527 -0.002 0.000 0.324 387 F C -0.154 175.640 175.800 -0.010 0.000 1.077 387 F CA -0.666 57.298 58.000 -0.059 0.000 0.944 387 F CB 1.967 40.882 39.000 -0.142 0.000 1.175 387 F HN 0.683 nan 8.300 nan 0.000 0.468 388 T N 0.491 115.177 114.554 0.220 0.000 2.907 388 T HA 0.689 5.038 4.350 -0.003 0.000 0.292 388 T C -0.006 175.046 174.700 0.587 0.000 1.043 388 T CA -0.088 62.183 62.100 0.286 0.000 1.003 388 T CB 1.705 70.727 68.868 0.257 0.000 1.084 388 T HN 1.023 nan 8.240 nan 0.000 0.483 389 A N 2.517 125.670 122.820 0.555 0.000 2.419 389 A HA 0.276 4.594 4.320 -0.003 0.000 0.233 389 A C 0.565 178.299 177.584 0.250 0.000 1.217 389 A CA -0.506 51.802 52.037 0.451 0.000 0.944 389 A CB 0.105 19.356 19.000 0.418 0.000 1.025 389 A HN 0.809 nan 8.150 nan 0.000 0.524 390 W N 2.760 124.167 121.300 0.179 0.000 2.510 390 W HA 0.256 4.915 4.660 -0.002 0.000 0.388 390 W C -0.840 175.771 176.519 0.153 0.000 1.092 390 W CA -0.249 57.163 57.345 0.111 0.000 1.562 390 W CB 0.081 29.603 29.460 0.103 0.000 1.603 390 W HN 0.234 nan 8.180 nan 0.000 0.396 391 N N 7.107 125.665 118.700 -0.237 0.000 2.546 391 N HA 0.195 4.933 4.740 -0.003 0.000 0.238 391 N C -1.828 173.496 175.510 -0.311 0.000 0.984 391 N CA -2.007 50.940 53.050 -0.171 0.000 0.935 391 N CB 1.653 39.902 38.487 -0.396 0.000 1.122 391 N HN 0.062 nan 8.380 nan 0.000 0.510 392 P HA -0.124 nan 4.420 nan 0.000 0.217 392 P C 0.963 178.188 177.300 -0.125 0.000 1.151 392 P CA 1.354 64.376 63.100 -0.131 0.000 0.849 392 P CB 0.445 32.184 31.700 0.065 0.000 0.787 393 S N -0.745 114.903 115.700 -0.086 0.000 2.371 393 S HA -0.062 4.407 4.470 -0.003 0.000 0.224 393 S C 2.045 176.570 174.600 -0.124 0.000 1.029 393 S CA 1.300 59.455 58.200 -0.076 0.000 0.978 393 S CB -0.921 62.259 63.200 -0.034 0.000 0.833 393 S HN 0.163 nan 8.310 nan 0.000 0.466 394 A N 1.407 124.113 122.820 -0.189 0.000 2.021 394 A HA 0.217 4.536 4.320 -0.003 0.000 0.216 394 A C 1.966 179.412 177.584 -0.231 0.000 1.163 394 A CA 0.375 52.288 52.037 -0.207 0.000 0.676 394 A CB -0.620 18.226 19.000 -0.256 0.000 0.818 394 A HN 0.405 nan 8.150 nan 0.000 0.453 395 L N -0.300 120.748 121.223 -0.292 0.000 2.030 395 L HA -0.244 4.094 4.340 -0.003 0.000 0.222 395 L C -0.323 176.428 176.870 -0.199 0.000 1.082 395 L CA 2.246 56.898 54.840 -0.313 0.000 0.785 395 L CB -2.041 39.772 42.059 -0.410 0.000 0.895 395 L HN 0.241 nan 8.230 nan 0.000 0.439 396 P HA -0.173 nan 4.420 nan 0.000 0.216 396 P C 1.179 178.408 177.300 -0.118 0.000 1.150 396 P CA 1.509 64.539 63.100 -0.117 0.000 0.843 396 P CB -0.065 31.578 31.700 -0.096 0.000 0.787 397 R N -2.012 118.421 120.500 -0.112 0.000 2.310 397 R HA 0.226 4.565 4.340 -0.003 0.000 0.202 397 R C 0.802 177.089 176.300 -0.021 0.000 0.933 397 R CA 0.070 56.127 56.100 -0.071 0.000 1.054 397 R CB -0.232 30.060 30.300 -0.013 0.000 0.985 397 R HN 0.301 nan 8.270 nan 0.000 0.489 398 M N -0.302 119.243 119.600 -0.091 0.000 2.314 398 M HA 0.237 4.715 4.480 -0.003 0.000 0.342 398 M C 1.323 177.640 176.300 0.029 0.000 1.171 398 M CA -0.301 54.951 55.300 -0.079 0.000 1.098 398 M CB 1.589 34.092 32.600 -0.162 0.000 1.559 398 M HN 0.058 nan 8.290 nan 0.000 0.459 399 A N 3.780 126.680 122.820 0.134 0.000 1.927 399 A HA -0.065 4.253 4.320 -0.003 0.000 0.220 399 A C 0.654 178.445 177.584 0.345 0.000 1.185 399 A CA 1.800 54.017 52.037 0.300 0.000 0.639 399 A CB -0.540 18.766 19.000 0.510 0.000 0.820 399 A HN 0.805 nan 8.150 nan 0.000 0.451 400 L N -6.576 114.815 121.223 0.280 0.000 2.710 400 L HA 0.660 4.999 4.340 -0.003 0.000 0.260 400 L C -3.388 173.529 176.870 0.078 0.000 0.993 400 L CA -2.243 52.734 54.840 0.229 0.000 0.877 400 L CB 1.362 43.627 42.059 0.342 0.000 1.461 400 L HN -0.229 nan 8.230 nan 0.000 0.413 401 P HA 0.306 nan 4.420 nan 0.000 0.272 401 P C -2.645 174.624 177.300 -0.051 0.000 1.230 401 P CA -0.973 62.062 63.100 -0.108 0.000 0.788 401 P CB -0.109 31.533 31.700 -0.097 0.000 0.949 402 P HA 0.047 nan 4.420 nan 0.000 0.271 402 P C 0.005 177.400 177.300 0.159 0.000 1.216 402 P CA 0.033 62.932 63.100 -0.335 0.000 0.771 402 P CB 0.696 32.125 31.700 -0.452 0.000 0.864 403 C N 2.107 121.574 119.300 0.279 0.000 2.961 403 C HA -0.030 4.428 4.460 -0.003 0.000 0.287 403 C C 1.417 176.605 174.990 0.331 0.000 1.310 403 C CA 0.751 59.965 59.018 0.326 0.000 1.709 403 C CB -1.891 26.073 27.740 0.373 0.000 2.163 403 C HN 0.724 nan 8.230 nan 0.000 0.517 404 H N 2.066 121.417 119.070 0.467 0.000 3.330 404 H HA 0.349 4.903 4.556 -0.003 0.000 0.260 404 H C 0.792 176.403 175.328 0.472 0.000 1.439 404 H CA -0.149 56.125 56.048 0.376 0.000 1.540 404 H CB -0.366 29.673 29.762 0.462 0.000 1.698 404 H HN 0.494 nan 8.280 nan 0.000 0.516 405 L N 1.448 122.880 121.223 0.348 0.000 2.240 405 L HA 0.164 4.502 4.340 -0.003 0.000 0.211 405 L C 0.069 177.112 176.870 0.289 0.000 1.106 405 L CA 0.385 55.441 54.840 0.360 0.000 0.793 405 L CB -0.115 42.187 42.059 0.405 0.000 0.927 405 L HN 0.534 nan 8.230 nan 0.000 0.446 406 L N -2.411 118.896 121.223 0.140 0.000 2.622 406 L HA 1.009 5.348 4.340 -0.003 0.000 0.258 406 L C -1.132 175.528 176.870 -0.351 0.000 0.996 406 L CA -0.769 54.003 54.840 -0.113 0.000 0.858 406 L CB 1.357 43.365 42.059 -0.085 0.000 1.449 406 L HN -0.018 nan 8.230 nan 0.000 0.411 407 A N 1.657 124.050 122.820 -0.711 0.000 2.539 407 A HA 0.856 5.174 4.320 -0.003 0.000 0.296 407 A C -1.507 175.673 177.584 -0.674 0.000 1.073 407 A CA -0.336 51.244 52.037 -0.761 0.000 0.700 407 A CB 1.887 20.330 19.000 -0.928 0.000 1.296 407 A HN 1.068 nan 8.150 nan 0.000 0.405 408 Q N 1.243 120.713 119.800 -0.551 0.000 2.305 408 Q HA 0.689 5.027 4.340 -0.003 0.000 0.271 408 Q C -1.983 173.787 176.000 -0.383 0.000 1.046 408 Q CA -0.458 55.133 55.803 -0.354 0.000 0.798 408 Q CB 1.326 29.969 28.738 -0.160 0.000 1.286 408 Q HN 0.591 nan 8.270 nan 0.000 0.435 409 F N 2.228 122.227 119.950 0.082 0.000 2.440 409 F HA 0.607 5.133 4.527 -0.003 0.000 0.328 409 F C -0.561 175.342 175.800 0.171 0.000 1.070 409 F CA -0.631 57.440 58.000 0.118 0.000 1.011 409 F CB 1.261 40.325 39.000 0.107 0.000 1.226 409 F HN 0.564 nan 8.300 nan 0.000 0.491 410 Y N 0.600 121.039 120.300 0.231 0.000 2.519 410 Y HA 0.663 5.211 4.550 -0.002 0.000 0.336 410 Y C -1.927 174.039 175.900 0.110 0.000 1.089 410 Y CA -1.227 56.947 58.100 0.124 0.000 1.025 410 Y CB 1.347 39.850 38.460 0.071 0.000 1.318 410 Y HN 0.369 nan 8.280 nan 0.000 0.452 411 V N 4.323 124.123 119.914 -0.190 0.000 2.769 411 V HA 0.863 4.981 4.120 -0.003 0.000 0.312 411 V C -0.896 175.102 176.094 -0.160 0.000 1.061 411 V CA -0.325 61.933 62.300 -0.070 0.000 0.931 411 V CB 1.781 33.558 31.823 -0.078 0.000 1.010 411 V HN 0.884 nan 8.190 nan 0.000 0.433 412 S N 2.015 117.741 115.700 0.044 0.000 2.563 412 S HA 0.402 4.870 4.470 -0.003 0.000 0.279 412 S C -0.310 174.327 174.600 0.063 0.000 1.155 412 S CA -0.690 57.552 58.200 0.069 0.000 0.928 412 S CB 1.403 64.744 63.200 0.235 0.000 1.107 412 S HN 0.864 nan 8.310 nan 0.000 0.462 413 N N 1.619 120.340 118.700 0.035 0.000 2.678 413 N HA -0.233 4.505 4.740 -0.003 0.000 0.249 413 N C 1.095 176.621 175.510 0.027 0.000 1.119 413 N CA 1.891 54.959 53.050 0.030 0.000 0.718 413 N CB -1.679 36.832 38.487 0.040 0.000 1.060 413 N HN 2.151 nan 8.380 nan 0.000 0.552 414 G N -0.992 107.820 108.800 0.020 0.000 2.195 414 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.246 414 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.246 414 G C -0.285 174.633 174.900 0.030 0.000 0.984 414 G CA 0.413 45.523 45.100 0.018 0.000 0.633 414 G HN 0.548 nan 8.290 nan 0.000 0.525 415 E N 0.024 120.254 120.200 0.051 0.000 2.197 415 E HA 0.573 4.921 4.350 -0.003 0.000 0.281 415 E C -0.525 176.134 176.600 0.100 0.000 0.995 415 E CA -0.884 55.560 56.400 0.072 0.000 0.808 415 E CB 2.133 31.883 29.700 0.084 0.000 1.093 415 E HN 0.172 nan 8.360 nan 0.000 0.394 416 L N 2.557 123.839 121.223 0.099 0.000 2.264 416 L HA 0.307 4.645 4.340 -0.003 0.000 0.289 416 L C -0.772 176.220 176.870 0.203 0.000 1.044 416 L CA 0.137 55.060 54.840 0.139 0.000 0.807 416 L CB 1.189 43.293 42.059 0.076 0.000 1.192 416 L HN 0.348 nan 8.230 nan 0.000 0.425 417 S N 3.559 119.421 115.700 0.270 0.000 2.621 417 S HA 0.667 5.135 4.470 -0.003 0.000 0.302 417 S C -1.148 173.619 174.600 0.279 0.000 1.093 417 S CA -0.606 57.732 58.200 0.230 0.000 1.017 417 S CB 1.562 64.865 63.200 0.171 0.000 1.077 417 S HN 0.823 nan 8.310 nan 0.000 0.517 418 C N 3.599 122.994 119.300 0.158 0.000 2.481 418 C HA 0.761 5.219 4.460 -0.003 0.000 0.324 418 C C -0.629 174.300 174.990 -0.102 0.000 1.170 418 C CA -0.708 58.311 59.018 0.002 0.000 1.361 418 C CB 0.293 28.071 27.740 0.063 0.000 1.977 418 C HN 0.941 nan 8.230 nan 0.000 0.459 419 M N 6.407 125.883 119.600 -0.205 0.000 2.180 419 M HA 0.701 5.180 4.480 -0.003 0.000 0.350 419 M C -1.139 174.986 176.300 -0.292 0.000 1.125 419 M CA -0.369 54.821 55.300 -0.182 0.000 1.031 419 M CB 1.207 33.723 32.600 -0.139 0.000 1.623 419 M HN 0.746 nan 8.290 nan 0.000 0.451 420 L N 6.260 127.314 121.223 -0.283 0.000 2.329 420 L HA 0.570 4.908 4.340 -0.003 0.000 0.279 420 L C -2.210 174.544 176.870 -0.194 0.000 1.014 420 L CA -0.324 54.245 54.840 -0.453 0.000 0.814 420 L CB 1.444 43.045 42.059 -0.763 0.000 1.257 420 L HN 0.740 nan 8.230 nan 0.000 0.424 421 Y N 4.075 124.218 120.300 -0.261 0.000 2.328 421 Y HA 0.526 5.075 4.550 -0.003 0.000 0.333 421 Y C -0.678 175.203 175.900 -0.031 0.000 0.958 421 Y CA -0.195 57.832 58.100 -0.122 0.000 1.167 421 Y CB 1.142 39.520 38.460 -0.137 0.000 1.151 421 Y HN 0.721 nan 8.280 nan 0.000 0.470 422 Q N 6.498 126.008 119.800 -0.483 0.000 2.325 422 Q HA 0.293 4.632 4.340 -0.003 0.000 0.270 422 Q C 0.595 176.371 176.000 -0.374 0.000 1.020 422 Q CA -0.737 54.964 55.803 -0.170 0.000 0.785 422 Q CB 1.312 30.103 28.738 0.089 0.000 1.259 422 Q HN 0.991 nan 8.270 nan 0.000 0.452 423 R N 1.208 121.641 120.500 -0.112 0.000 2.090 423 R HA 0.070 4.408 4.340 -0.003 0.000 0.228 423 R C 0.533 176.850 176.300 0.029 0.000 1.110 423 R CA 0.786 56.865 56.100 -0.034 0.000 0.973 423 R CB 0.163 30.517 30.300 0.091 0.000 0.869 423 R HN 0.286 nan 8.270 nan 0.000 0.440 424 S N -0.024 115.731 115.700 0.092 0.000 2.614 424 S HA 0.504 4.972 4.470 -0.003 0.000 0.288 424 S C -1.253 173.404 174.600 0.094 0.000 1.137 424 S CA -0.916 57.380 58.200 0.160 0.000 0.992 424 S CB 1.614 64.971 63.200 0.261 0.000 1.026 424 S HN 0.368 nan 8.310 nan 0.000 0.486 425 C N 3.755 122.985 119.300 -0.117 0.000 2.397 425 C HA 0.551 5.009 4.460 -0.003 0.000 0.325 425 C C -0.445 174.150 174.990 -0.658 0.000 1.201 425 C CA -1.099 57.784 59.018 -0.225 0.000 1.377 425 C CB 0.512 28.149 27.740 -0.171 0.000 2.038 425 C HN 0.914 nan 8.230 nan 0.000 0.457 426 D N 3.704 123.936 120.400 -0.280 0.000 2.374 426 D HA 0.162 4.801 4.640 -0.003 0.000 0.240 426 D C 1.219 177.504 176.300 -0.025 0.000 1.229 426 D CA -0.323 53.571 54.000 -0.177 0.000 0.895 426 D CB 0.585 41.543 40.800 0.264 0.000 1.046 426 D HN 0.380 nan 8.370 nan 0.000 0.498 427 M N 2.812 122.354 119.600 -0.097 0.000 2.144 427 M HA -0.065 4.413 4.480 -0.003 0.000 0.260 427 M C 1.960 178.401 176.300 0.236 0.000 1.067 427 M CA 1.267 56.597 55.300 0.051 0.000 1.095 427 M CB -1.271 31.278 32.600 -0.085 0.000 1.365 427 M HN 0.536 nan 8.290 nan 0.000 0.406 428 G N -0.510 108.435 108.800 0.242 0.000 2.414 428 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.215 428 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.215 428 G C 1.500 176.540 174.900 0.234 0.000 1.188 428 G CA 0.763 46.027 45.100 0.273 0.000 0.783 428 G HN 0.399 nan 8.290 nan 0.000 0.537 429 L N -0.356 121.004 121.223 0.228 0.000 2.600 429 L HA 0.446 4.784 4.340 -0.003 0.000 0.213 429 L C 2.643 179.635 176.870 0.202 0.000 1.045 429 L CA 1.456 56.407 54.840 0.186 0.000 0.863 429 L CB -0.465 41.672 42.059 0.130 0.000 1.189 429 L HN 0.160 nan 8.230 nan 0.000 0.484 430 G N -0.761 108.152 108.800 0.189 0.000 2.422 430 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.218 430 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.218 430 G C 1.361 176.409 174.900 0.247 0.000 1.140 430 G CA 1.129 46.336 45.100 0.178 0.000 0.775 430 G HN 0.240 nan 8.290 nan 0.000 0.545 431 V N 1.507 121.565 119.914 0.241 0.000 2.379 431 V HA -0.045 4.074 4.120 -0.003 0.000 0.245 431 V C 0.011 176.235 176.094 0.217 0.000 1.044 431 V CA 1.676 64.141 62.300 0.276 0.000 1.036 431 V CB -0.720 31.280 31.823 0.295 0.000 0.664 431 V HN 0.248 nan 8.190 nan 0.000 0.453 432 P HA -0.093 nan 4.420 nan 0.000 0.225 432 P C 1.556 178.878 177.300 0.036 0.000 1.156 432 P CA 1.122 64.190 63.100 -0.053 0.000 0.787 432 P CB -0.032 31.588 31.700 -0.134 0.000 0.802 433 F N 0.571 120.534 119.950 0.022 0.000 2.098 433 F HA -0.129 4.396 4.527 -0.003 0.000 0.294 433 F C 1.967 177.770 175.800 0.005 0.000 1.107 433 F CA 1.352 59.366 58.000 0.024 0.000 1.234 433 F CB -0.401 38.630 39.000 0.053 0.000 1.002 433 F HN -0.172 nan 8.300 nan 0.000 0.472 434 N N 1.019 119.920 118.700 0.335 0.000 2.104 434 N HA -0.202 4.536 4.740 -0.003 0.000 0.190 434 N C 2.069 177.608 175.510 0.048 0.000 1.024 434 N CA 1.887 55.066 53.050 0.216 0.000 0.853 434 N CB -0.540 38.096 38.487 0.248 0.000 1.008 434 N HN 0.366 nan 8.380 nan 0.000 0.424 435 I N 1.401 121.960 120.570 -0.018 0.000 2.127 435 I HA -0.284 3.884 4.170 -0.003 0.000 0.241 435 I C 2.433 178.413 176.117 -0.227 0.000 1.075 435 I CA 1.237 62.416 61.300 -0.201 0.000 1.334 435 I CB -0.438 37.329 38.000 -0.388 0.000 1.040 435 I HN 0.071 nan 8.210 nan 0.000 0.405 436 A N 0.097 122.786 122.820 -0.218 0.000 1.908 436 A HA -0.232 4.087 4.320 -0.003 0.000 0.218 436 A C 2.484 180.005 177.584 -0.105 0.000 1.181 436 A CA 2.292 54.227 52.037 -0.170 0.000 0.627 436 A CB -0.849 18.051 19.000 -0.168 0.000 0.818 436 A HN 0.396 nan 8.150 nan 0.000 0.445 437 S N -1.356 114.254 115.700 -0.149 0.000 2.377 437 S HA -0.228 4.241 4.470 -0.003 0.000 0.224 437 S C 1.791 176.298 174.600 -0.155 0.000 1.042 437 S CA 2.030 60.137 58.200 -0.154 0.000 1.086 437 S CB -0.614 62.531 63.200 -0.092 0.000 0.995 437 S HN 0.679 nan 8.310 nan 0.000 0.428 438 Y N 1.180 121.445 120.300 -0.057 0.000 2.509 438 Y HA 0.130 4.678 4.550 -0.003 0.000 0.293 438 Y C 2.316 178.218 175.900 0.002 0.000 1.133 438 Y CA 0.369 58.460 58.100 -0.015 0.000 1.283 438 Y CB -0.411 37.992 38.460 -0.093 0.000 1.001 438 Y HN 0.289 nan 8.280 nan 0.000 0.555 439 A N -0.399 122.453 122.820 0.053 0.000 1.929 439 A HA -0.138 4.181 4.320 -0.003 0.000 0.216 439 A C 2.054 179.678 177.584 0.067 0.000 1.176 439 A CA 1.315 53.364 52.037 0.019 0.000 0.628 439 A CB -0.776 18.161 19.000 -0.105 0.000 0.816 439 A HN 0.405 nan 8.150 nan 0.000 0.444 440 L N -0.854 120.419 121.223 0.083 0.000 2.156 440 L HA -0.005 4.334 4.340 -0.003 0.000 0.208 440 L C 2.152 179.081 176.870 0.098 0.000 1.095 440 L CA 1.577 56.495 54.840 0.130 0.000 0.770 440 L CB -0.487 41.644 42.059 0.120 0.000 0.914 440 L HN 0.366 nan 8.230 nan 0.000 0.439 441 L N -1.187 120.081 121.223 0.076 0.000 2.027 441 L HA -0.126 4.212 4.340 -0.003 0.000 0.206 441 L C 2.269 179.243 176.870 0.173 0.000 1.074 441 L CA 2.303 57.209 54.840 0.108 0.000 0.745 441 L CB -1.075 41.041 42.059 0.095 0.000 0.898 441 L HN 0.250 nan 8.230 nan 0.000 0.433 442 T N 0.095 114.790 114.554 0.234 0.000 2.759 442 T HA -0.173 4.176 4.350 -0.003 0.000 0.269 442 T C 1.965 176.747 174.700 0.137 0.000 1.042 442 T CA 2.142 64.406 62.100 0.272 0.000 1.140 442 T CB -0.359 68.671 68.868 0.271 0.000 0.864 442 T HN 0.322 nan 8.240 nan 0.000 0.455 443 I N 0.366 121.004 120.570 0.114 0.000 2.202 443 I HA -0.095 4.073 4.170 -0.003 0.000 0.242 443 I C 2.266 178.404 176.117 0.035 0.000 1.091 443 I CA 1.096 62.453 61.300 0.096 0.000 1.368 443 I CB -0.285 37.802 38.000 0.145 0.000 1.058 443 I HN 0.184 nan 8.210 nan 0.000 0.410 444 L N 0.152 121.382 121.223 0.011 0.000 2.083 444 L HA -0.222 4.116 4.340 -0.003 0.000 0.209 444 L C 2.476 179.270 176.870 -0.126 0.000 1.083 444 L CA 0.989 55.751 54.840 -0.130 0.000 0.752 444 L CB -0.391 41.590 42.059 -0.129 0.000 0.899 444 L HN 0.249 nan 8.230 nan 0.000 0.433 445 I N 0.014 120.536 120.570 -0.080 0.000 2.394 445 I HA -0.228 3.940 4.170 -0.003 0.000 0.251 445 I C 2.768 178.792 176.117 -0.155 0.000 1.136 445 I CA 1.448 62.657 61.300 -0.151 0.000 1.425 445 I CB -1.439 36.410 38.000 -0.252 0.000 1.079 445 I HN 0.177 nan 8.210 nan 0.000 0.425 446 A N 1.212 123.973 122.820 -0.098 0.000 1.855 446 A HA -0.213 4.106 4.320 -0.003 0.000 0.215 446 A C 2.307 179.847 177.584 -0.073 0.000 1.191 446 A CA 1.512 53.507 52.037 -0.070 0.000 0.613 446 A CB -0.575 18.418 19.000 -0.012 0.000 0.829 446 A HN 0.333 nan 8.150 nan 0.000 0.442 447 K N -0.161 120.187 120.400 -0.087 0.000 2.218 447 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 447 K C 1.890 178.438 176.600 -0.086 0.000 1.046 447 K CA 1.207 57.431 56.287 -0.106 0.000 0.933 447 K CB -0.305 32.066 32.500 -0.216 0.000 0.728 447 K HN 0.468 nan 8.250 nan 0.000 0.454 448 A N 0.838 123.605 122.820 -0.089 0.000 2.178 448 A HA -0.028 4.290 4.320 -0.003 0.000 0.211 448 A C 1.709 179.256 177.584 -0.061 0.000 1.157 448 A CA 1.108 53.110 52.037 -0.059 0.000 0.780 448 A CB -0.116 18.851 19.000 -0.056 0.000 0.828 448 A HN 0.365 nan 8.150 nan 0.000 0.476 449 T N -4.766 109.742 114.554 -0.077 0.000 3.182 449 T HA 0.431 4.780 4.350 -0.003 0.000 0.277 449 T C 1.042 175.710 174.700 -0.053 0.000 1.013 449 T CA 0.677 62.733 62.100 -0.073 0.000 0.900 449 T CB -0.094 68.709 68.868 -0.108 0.000 1.098 449 T HN 1.482 nan 8.240 nan 0.000 0.543 450 G N 1.591 110.365 108.800 -0.043 0.000 2.356 450 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.296 450 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.296 450 G C -0.228 174.658 174.900 -0.024 0.000 1.022 450 G CA 0.518 45.601 45.100 -0.029 0.000 0.961 450 G HN 0.664 nan 8.290 nan 0.000 0.510 451 L N -1.370 119.838 121.223 -0.025 0.000 2.309 451 L HA 0.747 5.085 4.340 -0.003 0.000 0.261 451 L C 0.556 177.428 176.870 0.003 0.000 1.021 451 L CA -1.404 53.429 54.840 -0.012 0.000 0.823 451 L CB 1.734 43.782 42.059 -0.019 0.000 1.366 451 L HN 0.075 nan 8.230 nan 0.000 0.423 452 R N 2.125 122.636 120.500 0.019 0.000 2.407 452 R HA 0.422 4.761 4.340 -0.003 0.000 0.303 452 R C -2.583 173.745 176.300 0.046 0.000 0.981 452 R CA -2.038 54.082 56.100 0.033 0.000 0.905 452 R CB 1.772 32.093 30.300 0.036 0.000 1.099 452 R HN 0.220 nan 8.270 nan 0.000 0.459 453 P HA 0.021 nan 4.420 nan 0.000 0.263 453 P C -0.181 177.164 177.300 0.075 0.000 1.195 453 P CA 0.235 63.378 63.100 0.071 0.000 0.762 453 P CB 0.934 32.678 31.700 0.074 0.000 0.799 454 G N 3.850 112.705 108.800 0.092 0.000 2.543 454 G HA2 0.159 4.117 3.960 -0.003 0.000 0.221 454 G HA3 0.159 4.117 3.960 -0.003 0.000 0.221 454 G C -0.213 174.740 174.900 0.087 0.000 1.902 454 G CA 0.032 45.185 45.100 0.090 0.000 0.838 454 G HN 0.522 nan 8.290 nan 0.000 0.650 455 E N -0.925 119.334 120.200 0.098 0.000 2.378 455 E HA 0.576 4.924 4.350 -0.003 0.000 0.265 455 E C -1.616 175.051 176.600 0.112 0.000 0.932 455 E CA -0.773 55.683 56.400 0.093 0.000 0.795 455 E CB 2.787 32.522 29.700 0.058 0.000 1.296 455 E HN 0.150 nan 8.360 nan 0.000 0.438 456 L N 2.148 123.453 121.223 0.136 0.000 2.376 456 L HA 0.473 4.811 4.340 -0.003 0.000 0.275 456 L C -1.675 175.299 176.870 0.172 0.000 0.987 456 L CA -0.698 54.230 54.840 0.146 0.000 0.828 456 L CB 1.536 43.690 42.059 0.158 0.000 1.249 456 L HN 0.351 nan 8.230 nan 0.000 0.409 457 V N 5.279 125.240 119.914 0.078 0.000 2.347 457 V HA 0.352 4.470 4.120 -0.003 0.000 0.280 457 V C -0.152 175.992 176.094 0.084 0.000 1.021 457 V CA -0.553 61.781 62.300 0.056 0.000 0.847 457 V CB 1.297 33.107 31.823 -0.021 0.000 0.990 457 V HN 0.744 nan 8.190 nan 0.000 0.444 458 H N 3.023 122.118 119.070 0.042 0.000 2.517 458 H HA 0.456 5.010 4.556 -0.003 0.000 0.317 458 H C -0.445 174.844 175.328 -0.064 0.000 1.080 458 H CA -0.417 55.635 56.048 0.007 0.000 1.301 458 H CB 1.083 30.934 29.762 0.149 0.000 1.425 458 H HN 0.624 nan 8.280 nan 0.000 0.471 459 T N 7.229 121.866 114.554 0.139 0.000 2.842 459 T HA 0.196 4.545 4.350 -0.003 0.000 0.308 459 T C -0.541 173.990 174.700 -0.281 0.000 1.041 459 T CA -0.823 61.219 62.100 -0.096 0.000 0.964 459 T CB 0.165 68.999 68.868 -0.058 0.000 0.972 459 T HN 0.298 nan 8.240 nan 0.000 0.460 460 L N 2.741 123.752 121.223 -0.355 0.000 2.312 460 L HA 0.565 4.904 4.340 -0.003 0.000 0.281 460 L C 1.284 177.876 176.870 -0.463 0.000 1.070 460 L CA -0.029 54.567 54.840 -0.407 0.000 0.805 460 L CB 0.643 42.480 42.059 -0.371 0.000 1.174 460 L HN 0.759 nan 8.230 nan 0.000 0.434 461 G N 1.523 110.027 108.800 -0.493 0.000 2.728 461 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.223 461 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.223 461 G C 0.036 174.666 174.900 -0.450 0.000 1.379 461 G CA 0.108 44.821 45.100 -0.645 0.000 0.870 461 G HN 0.592 nan 8.290 nan 0.000 0.591 462 D N 1.872 122.245 120.400 -0.045 0.000 2.522 462 D HA 0.496 5.134 4.640 -0.003 0.000 0.218 462 D C 0.056 176.389 176.300 0.055 0.000 1.149 462 D CA -0.389 53.724 54.000 0.189 0.000 0.981 462 D CB 0.394 41.363 40.800 0.281 0.000 1.041 462 D HN 0.225 nan 8.370 nan 0.000 0.518 463 A N 5.079 127.870 122.820 -0.048 0.000 2.347 463 A HA 0.420 4.739 4.320 -0.003 0.000 0.287 463 A C -0.029 177.490 177.584 -0.110 0.000 1.199 463 A CA -0.388 51.549 52.037 -0.166 0.000 0.851 463 A CB 0.146 19.046 19.000 -0.168 0.000 1.118 463 A HN 0.704 nan 8.150 nan 0.000 0.525 464 H N -0.182 118.817 119.070 -0.119 0.000 2.928 464 H HA 0.740 5.294 4.556 -0.003 0.000 0.371 464 H C -1.869 173.331 175.328 -0.215 0.000 1.186 464 H CA -1.127 54.814 56.048 -0.178 0.000 1.134 464 H CB 1.392 31.007 29.762 -0.245 0.000 1.824 464 H HN 0.271 nan 8.280 nan 0.000 0.554 465 V N 2.600 122.481 119.914 -0.056 0.000 2.487 465 V HA 0.145 4.263 4.120 -0.003 0.000 0.298 465 V C -0.685 175.330 176.094 -0.132 0.000 1.028 465 V CA -0.738 61.529 62.300 -0.054 0.000 0.860 465 V CB 1.086 32.902 31.823 -0.012 0.000 0.991 465 V HN 0.656 nan 8.190 nan 0.000 0.427 466 Y N 2.266 122.510 120.300 -0.094 0.000 2.610 466 Y HA -0.057 4.492 4.550 -0.002 0.000 0.332 466 Y C 1.950 177.665 175.900 -0.308 0.000 1.201 466 Y CA 1.119 59.004 58.100 -0.358 0.000 1.465 466 Y CB 0.981 38.922 38.460 -0.866 0.000 1.283 466 Y HN 0.734 nan 8.280 nan 0.000 0.563 467 S N 1.892 117.577 115.700 -0.024 0.000 2.402 467 S HA -0.222 4.246 4.470 -0.003 0.000 0.233 467 S C 1.600 176.218 174.600 0.030 0.000 1.030 467 S CA 1.828 60.029 58.200 0.001 0.000 1.003 467 S CB -0.323 62.896 63.200 0.033 0.000 0.813 467 S HN 0.856 nan 8.310 nan 0.000 0.477 468 N N -0.055 118.653 118.700 0.014 0.000 2.461 468 N HA -0.032 4.706 4.740 -0.003 0.000 0.188 468 N C 0.350 176.027 175.510 0.278 0.000 1.134 468 N CA 0.392 53.509 53.050 0.112 0.000 0.878 468 N CB -0.717 37.835 38.487 0.109 0.000 0.972 468 N HN 0.663 nan 8.380 nan 0.000 0.456 469 H N -0.719 118.415 119.070 0.107 0.000 2.542 469 H HA 0.258 4.812 4.556 -0.003 0.000 0.283 469 H C 1.207 176.575 175.328 0.067 0.000 1.059 469 H CA -0.510 55.596 56.048 0.096 0.000 1.162 469 H CB 0.933 30.779 29.762 0.140 0.000 1.539 469 H HN -0.027 nan 8.280 nan 0.000 0.543 470 V N 0.859 120.869 119.914 0.159 0.000 2.255 470 V HA -0.226 3.893 4.120 -0.003 0.000 0.243 470 V C 2.386 178.523 176.094 0.072 0.000 1.038 470 V CA 1.925 64.281 62.300 0.092 0.000 1.008 470 V CB -0.216 31.642 31.823 0.059 0.000 0.645 470 V HN 0.482 nan 8.190 nan 0.000 0.449 471 E N 0.378 120.618 120.200 0.067 0.000 2.085 471 E HA -0.206 4.142 4.350 -0.003 0.000 0.194 471 E C -0.113 176.514 176.600 0.045 0.000 0.994 471 E CA 1.803 58.232 56.400 0.047 0.000 0.801 471 E CB -0.752 28.974 29.700 0.043 0.000 0.743 471 E HN 0.549 nan 8.360 nan 0.000 0.453 472 P HA -0.113 nan 4.420 nan 0.000 0.213 472 P C 1.440 178.765 177.300 0.042 0.000 1.170 472 P CA 1.042 64.168 63.100 0.043 0.000 0.889 472 P CB -0.330 31.393 31.700 0.038 0.000 0.782 473 C N -0.213 119.125 119.300 0.063 0.000 2.401 473 C HA -0.048 4.410 4.460 -0.003 0.000 0.286 473 C C 2.684 177.690 174.990 0.028 0.000 1.332 473 C CA 0.812 59.864 59.018 0.057 0.000 1.795 473 C CB -2.120 25.666 27.740 0.077 0.000 1.922 473 C HN 0.316 nan 8.230 nan 0.000 0.520 474 N N 0.137 118.852 118.700 0.025 0.000 2.354 474 N HA -0.095 4.643 4.740 -0.003 0.000 0.179 474 N C 1.827 177.338 175.510 0.000 0.000 1.021 474 N CA 0.831 53.886 53.050 0.009 0.000 0.887 474 N CB -0.330 38.164 38.487 0.011 0.000 0.974 474 N HN 0.709 nan 8.380 nan 0.000 0.437 475 E N 0.797 121.000 120.200 0.004 0.000 2.158 475 E HA -0.122 4.227 4.350 -0.003 0.000 0.191 475 E C 1.822 178.407 176.600 -0.025 0.000 0.982 475 E CA 0.474 56.870 56.400 -0.006 0.000 0.823 475 E CB 0.124 29.826 29.700 0.002 0.000 0.766 475 E HN 0.299 nan 8.360 nan 0.000 0.468 476 Q N 0.417 120.208 119.800 -0.015 0.000 2.123 476 Q HA -0.092 4.246 4.340 -0.003 0.000 0.199 476 Q C 2.096 178.068 176.000 -0.048 0.000 0.966 476 Q CA 0.778 56.562 55.803 -0.033 0.000 0.845 476 Q CB 0.042 28.794 28.738 0.022 0.000 0.907 476 Q HN 0.368 nan 8.270 nan 0.000 0.439 477 L N 0.562 121.771 121.223 -0.023 0.000 2.549 477 L HA -0.136 4.202 4.340 -0.003 0.000 0.229 477 L C 2.061 178.904 176.870 -0.045 0.000 1.158 477 L CA 0.693 55.516 54.840 -0.028 0.000 0.842 477 L CB -0.122 41.922 42.059 -0.026 0.000 0.952 477 L HN 0.192 nan 8.230 nan 0.000 0.452 478 K N 0.253 120.619 120.400 -0.057 0.000 1.991 478 K HA -0.029 4.290 4.320 -0.003 0.000 0.207 478 K C 0.711 177.256 176.600 -0.092 0.000 1.045 478 K CA 0.456 56.709 56.287 -0.058 0.000 0.937 478 K CB -0.022 32.450 32.500 -0.046 0.000 0.720 478 K HN 0.217 nan 8.250 nan 0.000 0.438 479 R N 1.479 121.871 120.500 -0.179 0.000 2.638 479 R HA 0.009 4.348 4.340 -0.003 0.000 0.268 479 R C -0.384 175.779 176.300 -0.229 0.000 1.006 479 R CA -0.202 55.704 56.100 -0.324 0.000 1.088 479 R CB 0.303 30.105 30.300 -0.830 0.000 0.950 479 R HN -0.065 nan 8.270 nan 0.000 0.419 480 V N 5.678 125.526 119.914 -0.110 0.000 2.432 480 V HA 0.176 4.294 4.120 -0.003 0.000 0.275 480 V C -1.848 174.275 176.094 0.049 0.000 1.043 480 V CA -2.004 60.290 62.300 -0.011 0.000 0.925 480 V CB 1.277 33.126 31.823 0.044 0.000 0.985 480 V HN 0.665 nan 8.190 nan 0.000 0.466 481 P HA 0.206 nan 4.420 nan 0.000 0.268 481 P C -0.229 177.092 177.300 0.034 0.000 1.208 481 P CA 0.062 63.185 63.100 0.038 0.000 0.777 481 P CB 0.643 32.317 31.700 -0.044 0.000 0.875 482 R N 0.881 121.394 120.500 0.022 0.000 2.944 482 R HA 0.751 5.089 4.340 -0.003 0.000 0.233 482 R C -0.258 175.916 176.300 -0.210 0.000 1.346 482 R CA -1.158 54.911 56.100 -0.051 0.000 1.082 482 R CB 0.736 31.025 30.300 -0.018 0.000 1.434 482 R HN 0.440 nan 8.270 nan 0.000 0.510 483 A N 1.039 123.766 122.820 -0.155 0.000 2.440 483 A HA 0.303 4.622 4.320 -0.003 0.000 0.251 483 A C -0.588 176.922 177.584 -0.122 0.000 1.089 483 A CA -0.156 51.770 52.037 -0.186 0.000 0.779 483 A CB -0.129 18.826 19.000 -0.074 0.000 1.022 483 A HN 0.378 nan 8.150 nan 0.000 0.492 484 F N 3.525 123.425 119.950 -0.083 0.000 2.506 484 F HA 0.262 4.788 4.527 -0.003 0.000 0.351 484 F C -1.106 174.516 175.800 -0.297 0.000 1.136 484 F CA -1.489 56.422 58.000 -0.149 0.000 1.298 484 F CB 0.124 39.004 39.000 -0.200 0.000 1.145 484 F HN 0.432 nan 8.300 nan 0.000 0.593 485 P HA 0.159 nan 4.420 nan 0.000 0.289 485 P C -1.433 175.649 177.300 -0.363 0.000 1.299 485 P CA 0.007 63.077 63.100 -0.050 0.000 0.766 485 P CB 0.805 32.505 31.700 -0.000 0.000 1.226 486 Y N -1.886 118.343 120.300 -0.120 0.000 2.602 486 Y HA 0.588 5.137 4.550 -0.003 0.000 0.342 486 Y C 0.078 175.821 175.900 -0.262 0.000 1.029 486 Y CA -1.100 56.909 58.100 -0.152 0.000 1.080 486 Y CB 1.058 39.474 38.460 -0.073 0.000 1.284 486 Y HN 0.100 nan 8.280 nan 0.000 0.485 487 L N 2.693 123.850 121.223 -0.110 0.000 2.341 487 L HA 0.881 5.219 4.340 -0.003 0.000 0.278 487 L C -0.987 175.746 176.870 -0.227 0.000 1.005 487 L CA -0.764 53.908 54.840 -0.280 0.000 0.818 487 L CB 1.564 43.397 42.059 -0.378 0.000 1.259 487 L HN 0.521 nan 8.230 nan 0.000 0.418 488 V N 0.664 120.392 119.914 -0.310 0.000 3.078 488 V HA 0.648 4.766 4.120 -0.003 0.000 0.311 488 V C -1.151 174.703 176.094 -0.400 0.000 1.138 488 V CA -0.787 61.378 62.300 -0.224 0.000 1.007 488 V CB 1.967 33.748 31.823 -0.071 0.000 1.045 488 V HN 0.560 nan 8.190 nan 0.000 0.432 489 F N 1.687 121.669 119.950 0.053 0.000 2.426 489 F HA 0.650 5.175 4.527 -0.003 0.000 0.348 489 F C 1.506 177.350 175.800 0.074 0.000 1.124 489 F CA -0.646 57.403 58.000 0.083 0.000 1.008 489 F CB 2.060 41.122 39.000 0.104 0.000 1.139 489 F HN 0.501 nan 8.300 nan 0.000 0.452 490 R N 1.598 122.219 120.500 0.201 0.000 2.115 490 R HA -0.018 4.321 4.340 -0.003 0.000 0.230 490 R C 0.215 176.600 176.300 0.140 0.000 1.111 490 R CA 1.031 57.210 56.100 0.131 0.000 0.976 490 R CB 0.106 30.464 30.300 0.097 0.000 0.870 490 R HN 0.672 nan 8.270 nan 0.000 0.445 491 R N -0.717 119.900 120.500 0.195 0.000 2.752 491 R HA 0.324 4.662 4.340 -0.003 0.000 0.271 491 R C -0.907 175.499 176.300 0.177 0.000 1.026 491 R CA -0.947 55.233 56.100 0.134 0.000 0.901 491 R CB 1.210 31.551 30.300 0.067 0.000 1.243 491 R HN -0.281 nan 8.270 nan 0.000 0.463 492 E N 0.613 120.854 120.200 0.067 0.000 2.950 492 E HA 0.568 4.916 4.350 -0.003 0.000 0.234 492 E C -0.635 175.807 176.600 -0.263 0.000 0.936 492 E CA -0.999 55.421 56.400 0.033 0.000 1.114 492 E CB 0.919 30.633 29.700 0.023 0.000 1.555 492 E HN 0.454 nan 8.360 nan 0.000 0.488 493 R N -0.554 119.690 120.500 -0.428 0.000 2.781 493 R HA 0.177 4.516 4.340 -0.003 0.000 0.268 493 R C 0.444 176.525 176.300 -0.364 0.000 1.047 493 R CA -0.357 55.398 56.100 -0.575 0.000 0.925 493 R CB 0.966 30.559 30.300 -1.178 0.000 1.246 493 R HN 0.542 nan 8.270 nan 0.000 0.456 494 E N -0.358 119.598 120.200 -0.406 0.000 2.201 494 E HA 0.197 4.545 4.350 -0.003 0.000 0.193 494 E C -0.596 175.674 176.600 -0.550 0.000 0.957 494 E CA 0.426 56.508 56.400 -0.532 0.000 0.858 494 E CB 0.343 29.581 29.700 -0.770 0.000 0.816 494 E HN 0.321 nan 8.360 nan 0.000 0.475 495 F N 0.768 120.676 119.950 -0.071 0.000 2.495 495 F HA 0.212 4.737 4.527 -0.003 0.000 0.327 495 F C 0.732 176.567 175.800 0.059 0.000 1.103 495 F CA -1.168 56.829 58.000 -0.005 0.000 0.949 495 F CB 1.713 40.712 39.000 -0.001 0.000 1.142 495 F HN -0.047 nan 8.300 nan 0.000 0.457 496 L N 2.044 123.468 121.223 0.334 0.000 2.187 496 L HA -0.155 4.183 4.340 -0.003 0.000 0.213 496 L C 1.667 178.736 176.870 0.332 0.000 1.100 496 L CA 2.074 57.126 54.840 0.354 0.000 0.765 496 L CB -0.600 41.565 42.059 0.177 0.000 0.904 496 L HN 0.594 nan 8.230 nan 0.000 0.437 497 E N -0.527 119.820 120.200 0.245 0.000 2.216 497 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 497 E C 1.531 178.238 176.600 0.177 0.000 0.988 497 E CA 0.933 57.442 56.400 0.182 0.000 0.834 497 E CB -0.216 29.554 29.700 0.117 0.000 0.772 497 E HN 0.499 nan 8.360 nan 0.000 0.479 498 D N -0.453 120.050 120.400 0.172 0.000 2.363 498 D HA -0.063 4.576 4.640 -0.003 0.000 0.226 498 D C -0.305 175.997 176.300 0.004 0.000 1.020 498 D CA 0.273 54.321 54.000 0.080 0.000 0.892 498 D CB -0.142 40.694 40.800 0.061 0.000 0.900 498 D HN 0.230 nan 8.370 nan 0.000 0.531 499 Y N 1.639 121.981 120.300 0.071 0.000 2.511 499 Y HA 0.055 4.604 4.550 -0.002 0.000 0.332 499 Y C 1.173 177.113 175.900 0.067 0.000 1.177 499 Y CA 0.370 58.508 58.100 0.063 0.000 1.422 499 Y CB 0.620 39.114 38.460 0.057 0.000 1.271 499 Y HN -0.184 nan 8.280 nan 0.000 0.550 500 E N 1.372 121.716 120.200 0.240 0.000 2.281 500 E HA 0.085 4.433 4.350 -0.003 0.000 0.262 500 E C 0.551 177.239 176.600 0.148 0.000 0.933 500 E CA -0.828 55.660 56.400 0.147 0.000 0.809 500 E CB 1.321 31.075 29.700 0.091 0.000 1.242 500 E HN 0.591 nan 8.360 nan 0.000 0.418 501 E N 1.475 121.707 120.200 0.055 0.000 2.160 501 E HA -0.140 4.209 4.350 -0.003 0.000 0.195 501 E C 1.346 177.992 176.600 0.076 0.000 0.991 501 E CA 1.420 57.823 56.400 0.005 0.000 0.810 501 E CB -0.182 29.465 29.700 -0.088 0.000 0.742 501 E HN 0.763 nan 8.360 nan 0.000 0.466 502 G N 0.206 109.057 108.800 0.085 0.000 2.985 502 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.209 502 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.209 502 G C 0.765 175.743 174.900 0.130 0.000 1.165 502 G CA 0.065 45.222 45.100 0.095 0.000 0.776 502 G HN 0.132 nan 8.290 nan 0.000 0.541 503 D N 0.482 121.001 120.400 0.197 0.000 2.349 503 D HA 0.104 4.742 4.640 -0.003 0.000 0.215 503 D C 1.373 177.874 176.300 0.336 0.000 1.016 503 D CA 0.416 54.583 54.000 0.277 0.000 0.870 503 D CB 0.218 41.256 40.800 0.397 0.000 0.917 503 D HN 0.522 nan 8.370 nan 0.000 0.524 504 M N -1.665 118.057 119.600 0.204 0.000 2.575 504 M HA 0.605 5.083 4.480 -0.003 0.000 0.284 504 M C -1.217 175.082 176.300 -0.002 0.000 1.253 504 M CA -0.816 54.465 55.300 -0.031 0.000 0.861 504 M CB 3.416 35.808 32.600 -0.346 0.000 1.733 504 M HN -0.366 nan 8.290 nan 0.000 0.462 505 E N 0.730 120.866 120.200 -0.107 0.000 2.383 505 E HA 0.666 5.014 4.350 -0.003 0.000 0.275 505 E C -1.920 174.554 176.600 -0.209 0.000 0.918 505 E CA -0.910 55.452 56.400 -0.065 0.000 0.764 505 E CB 3.439 33.125 29.700 -0.023 0.000 1.252 505 E HN 0.629 nan 8.360 nan 0.000 0.449 506 V N 4.503 124.257 119.914 -0.266 0.000 2.394 506 V HA 0.406 4.524 4.120 -0.003 0.000 0.282 506 V C 0.142 176.140 176.094 -0.160 0.000 1.031 506 V CA -0.386 61.673 62.300 -0.401 0.000 0.881 506 V CB 0.829 32.239 31.823 -0.688 0.000 0.982 506 V HN 0.473 nan 8.190 nan 0.000 0.451 507 I N 0.589 121.108 120.570 -0.086 0.000 2.740 507 I HA 0.639 4.808 4.170 -0.003 0.000 0.303 507 I C -0.214 175.968 176.117 0.109 0.000 1.044 507 I CA -0.797 60.513 61.300 0.017 0.000 1.064 507 I CB 2.057 40.063 38.000 0.009 0.000 1.249 507 I HN 0.611 nan 8.210 nan 0.000 0.433 508 D N 2.234 122.700 120.400 0.110 0.000 2.723 508 D HA -0.296 4.342 4.640 -0.003 0.000 0.236 508 D C -0.859 175.563 176.300 0.203 0.000 1.138 508 D CA 1.087 55.175 54.000 0.146 0.000 0.676 508 D CB -1.273 39.646 40.800 0.198 0.000 1.069 508 D HN 0.780 nan 8.370 nan 0.000 0.430 509 Y N 0.031 120.339 120.300 0.013 0.000 2.434 509 Y HA 0.416 4.964 4.550 -0.003 0.000 0.341 509 Y C -0.009 175.898 175.900 0.011 0.000 0.965 509 Y CA -0.726 57.376 58.100 0.002 0.000 1.205 509 Y CB 0.781 39.218 38.460 -0.038 0.000 1.121 509 Y HN 0.111 nan 8.280 nan 0.000 0.507 510 A N 9.312 132.074 122.820 -0.096 0.000 3.047 510 A HA 0.397 4.715 4.320 -0.003 0.000 0.337 510 A C -2.682 174.706 177.584 -0.326 0.000 1.143 510 A CA -1.570 50.349 52.037 -0.198 0.000 0.905 510 A CB -0.460 18.489 19.000 -0.085 0.000 1.088 510 A HN 0.591 nan 8.150 nan 0.000 0.488 511 P HA 0.182 nan 4.420 nan 0.000 0.274 511 P C -0.584 176.600 177.300 -0.194 0.000 1.256 511 P CA -0.024 62.855 63.100 -0.369 0.000 0.795 511 P CB 0.656 32.018 31.700 -0.565 0.000 1.038 512 Y N 0.288 120.530 120.300 -0.097 0.000 2.281 512 Y HA 0.209 4.757 4.550 -0.003 0.000 0.337 512 Y C -0.999 174.877 175.900 -0.040 0.000 1.304 512 Y CA -1.418 56.656 58.100 -0.044 0.000 1.465 512 Y CB -0.869 37.584 38.460 -0.012 0.000 1.350 512 Y HN 0.349 nan 8.280 nan 0.000 0.575 513 P HA 0.165 nan 4.420 nan 0.000 0.272 513 P C -2.570 174.779 177.300 0.081 0.000 1.240 513 P CA -1.014 62.132 63.100 0.076 0.000 0.791 513 P CB 0.403 32.143 31.700 0.066 0.000 0.978 514 P HA 0.328 nan 4.420 nan 0.000 0.302 514 P C -1.406 175.916 177.300 0.037 0.000 1.301 514 P CA -0.238 62.886 63.100 0.040 0.000 0.745 514 P CB 0.454 32.167 31.700 0.023 0.000 1.331 515 I N 0.000 120.585 120.570 0.024 0.000 2.984 515 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 515 I CA 0.000 61.312 61.300 0.020 0.000 1.566 515 I CB 0.000 38.013 38.000 0.022 0.000 1.214 515 I HN 0.000 nan 8.210 nan 0.000 0.494