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 3irn_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 0.000 176.617 176.870 -0.422 0.000 1.165 3 L CA 0.000 54.660 54.840 -0.299 0.000 0.813 3 L CB 0.000 41.804 42.059 -0.426 0.000 0.961 4 F N 1.238 121.145 119.950 -0.072 0.000 2.641 4 F HA 0.420 4.945 4.527 -0.003 0.000 0.302 4 F C 0.839 176.610 175.800 -0.048 0.000 1.098 4 F CA -0.273 57.708 58.000 -0.032 0.000 1.318 4 F CB -0.040 38.962 39.000 0.002 0.000 1.035 4 F HN -0.179 nan 8.300 nan 0.000 0.551 5 K N 0.796 121.204 120.400 0.014 0.000 2.118 5 K HA 0.571 4.889 4.320 -0.003 0.000 0.254 5 K C -0.320 176.360 176.600 0.133 0.000 0.961 5 K CA -0.751 55.532 56.287 -0.006 0.000 0.876 5 K CB 2.010 34.313 32.500 -0.327 0.000 1.077 5 K HN -0.032 nan 8.250 nan 0.000 0.440 6 I N 2.168 122.857 120.570 0.200 0.000 2.342 6 I HA 0.208 4.376 4.170 -0.003 0.000 0.291 6 I C 0.422 176.725 176.117 0.310 0.000 1.010 6 I CA -0.492 60.923 61.300 0.192 0.000 1.308 6 I CB 0.889 38.948 38.000 0.098 0.000 1.400 6 I HN 0.397 nan 8.210 nan 0.000 0.488 7 R N 7.153 127.778 120.500 0.208 0.000 2.265 7 R HA 0.353 4.691 4.340 -0.003 0.000 0.314 7 R C -0.430 175.837 176.300 -0.055 0.000 1.053 7 R CA -0.824 55.285 56.100 0.016 0.000 0.931 7 R CB 0.728 31.014 30.300 -0.024 0.000 1.024 7 R HN 0.487 nan 8.270 nan 0.000 0.457 8 M N 6.373 125.905 119.600 -0.113 0.000 2.239 8 M HA 0.169 4.647 4.480 -0.003 0.000 0.348 8 M C -1.788 174.458 176.300 -0.091 0.000 1.239 8 M CA -2.266 52.992 55.300 -0.070 0.000 1.114 8 M CB 0.158 32.730 32.600 -0.046 0.000 1.641 8 M HN 0.532 nan 8.290 nan 0.000 0.453 9 P HA 0.098 nan 4.420 nan 0.000 0.274 9 P C -0.099 177.163 177.300 -0.064 0.000 1.260 9 P CA -0.105 62.958 63.100 -0.062 0.000 0.793 9 P CB 0.335 32.004 31.700 -0.051 0.000 1.048 10 E N -1.293 118.874 120.200 -0.055 0.000 2.427 10 E HA -0.050 4.298 4.350 -0.003 0.000 0.196 10 E C 0.911 177.487 176.600 -0.040 0.000 1.028 10 E CA 0.623 56.993 56.400 -0.050 0.000 0.864 10 E CB -0.819 28.855 29.700 -0.043 0.000 0.813 10 E HN 0.448 nan 8.360 nan 0.000 0.514 11 T N -1.537 112.994 114.554 -0.038 0.000 3.330 11 T HA 0.212 4.560 4.350 -0.003 0.000 0.249 11 T C 1.266 175.944 174.700 -0.037 0.000 0.980 11 T CA -0.193 61.889 62.100 -0.030 0.000 0.920 11 T CB 0.553 69.405 68.868 -0.026 0.000 1.065 11 T HN 0.075 nan 8.240 nan 0.000 0.588 12 V N 1.152 121.038 119.914 -0.047 0.000 2.323 12 V HA 0.085 4.203 4.120 -0.003 0.000 0.244 12 V C 2.759 178.814 176.094 -0.065 0.000 1.041 12 V CA 2.018 64.280 62.300 -0.064 0.000 1.025 12 V CB -0.930 30.856 31.823 -0.063 0.000 0.656 12 V HN 0.691 nan 8.190 nan 0.000 0.451 13 A N 0.495 123.293 122.820 -0.037 0.000 1.897 13 A HA -0.199 4.119 4.320 -0.003 0.000 0.215 13 A C 1.989 179.580 177.584 0.011 0.000 1.181 13 A CA 1.686 53.717 52.037 -0.010 0.000 0.620 13 A CB -0.594 18.409 19.000 0.005 0.000 0.821 13 A HN 0.840 nan 8.150 nan 0.000 0.443 14 E N -0.405 119.798 120.200 0.005 0.000 2.005 14 E HA -0.108 4.240 4.350 -0.003 0.000 0.198 14 E C 1.929 178.544 176.600 0.025 0.000 1.010 14 E CA 1.116 57.525 56.400 0.015 0.000 0.825 14 E CB -1.222 28.482 29.700 0.007 0.000 0.769 14 E HN 0.322 nan 8.360 nan 0.000 0.456 15 G N 0.503 109.311 108.800 0.014 0.000 2.631 15 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.221 15 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.221 15 G C 1.240 176.169 174.900 0.048 0.000 1.095 15 G CA 1.571 46.685 45.100 0.023 0.000 0.727 15 G HN 0.536 nan 8.290 nan 0.000 0.587 16 T N -3.600 110.994 114.554 0.067 0.000 3.541 16 T HA 0.374 4.722 4.350 -0.003 0.000 0.309 16 T C 0.240 175.025 174.700 0.141 0.000 0.973 16 T CA -0.673 61.499 62.100 0.121 0.000 0.993 16 T CB 0.214 69.191 68.868 0.181 0.000 1.206 16 T HN 0.198 nan 8.240 nan 0.000 0.489 17 R N 1.574 122.133 120.500 0.098 0.000 2.316 17 R HA 0.439 4.777 4.340 -0.003 0.000 0.314 17 R C -0.156 176.189 176.300 0.076 0.000 1.069 17 R CA -0.818 55.336 56.100 0.091 0.000 0.959 17 R CB 0.146 30.484 30.300 0.064 0.000 0.987 17 R HN 0.284 nan 8.270 nan 0.000 0.446 18 L N 5.435 126.701 121.223 0.072 0.000 2.700 18 L HA -0.034 4.304 4.340 -0.003 0.000 0.272 18 L C 0.924 177.811 176.870 0.027 0.000 1.176 18 L CA 0.839 55.703 54.840 0.041 0.000 0.961 18 L CB 0.452 42.519 42.059 0.013 0.000 1.249 18 L HN 0.913 nan 8.230 nan 0.000 0.487 19 A N 6.137 128.975 122.820 0.029 0.000 1.855 19 A HA 0.119 4.437 4.320 -0.003 0.000 0.215 19 A C 0.685 178.274 177.584 0.009 0.000 1.191 19 A CA 1.092 53.145 52.037 0.027 0.000 0.613 19 A CB -0.205 18.819 19.000 0.041 0.000 0.829 19 A HN 0.608 nan 8.150 nan 0.000 0.442 20 L N -1.645 119.574 121.223 -0.007 0.000 2.409 20 L HA 0.532 4.870 4.340 -0.003 0.000 0.262 20 L C -0.397 176.430 176.870 -0.072 0.000 0.992 20 L CA -1.131 53.695 54.840 -0.024 0.000 0.817 20 L CB 1.978 44.041 42.059 0.006 0.000 1.350 20 L HN 0.176 nan 8.230 nan 0.000 0.411 21 R N 2.085 122.544 120.500 -0.068 0.000 2.308 21 R HA 0.622 4.960 4.340 -0.003 0.000 0.305 21 R C -0.206 176.070 176.300 -0.040 0.000 1.053 21 R CA -0.061 55.982 56.100 -0.095 0.000 0.957 21 R CB 1.106 31.377 30.300 -0.048 0.000 1.022 21 R HN 0.709 nan 8.270 nan 0.000 0.461 22 A N 4.518 127.248 122.820 -0.150 0.000 2.492 22 A HA 0.390 4.708 4.320 -0.003 0.000 0.236 22 A C -0.387 177.326 177.584 0.214 0.000 1.078 22 A CA 0.457 52.503 52.037 0.014 0.000 0.773 22 A CB -0.301 18.641 19.000 -0.097 0.000 1.023 22 A HN 0.785 nan 8.150 nan 0.000 0.504 23 F N -1.427 118.520 119.950 -0.006 0.000 2.713 23 F HA 0.740 5.265 4.527 -0.003 0.000 0.311 23 F C -0.345 175.470 175.800 0.025 0.000 1.141 23 F CA -0.770 57.213 58.000 -0.029 0.000 0.939 23 F CB 0.956 39.952 39.000 -0.007 0.000 1.325 23 F HN 0.433 nan 8.300 nan 0.000 0.453 24 S N 1.410 117.044 115.700 -0.110 0.000 2.704 24 S HA 0.786 5.254 4.470 -0.003 0.000 0.305 24 S C -1.492 173.262 174.600 0.256 0.000 1.107 24 S CA -0.861 57.316 58.200 -0.037 0.000 0.993 24 S CB 1.898 65.104 63.200 0.010 0.000 1.110 24 S HN 0.814 nan 8.310 nan 0.000 0.534 25 L N 1.892 123.337 121.223 0.370 0.000 2.410 25 L HA 0.758 5.096 4.340 -0.003 0.000 0.270 25 L C -1.792 175.368 176.870 0.482 0.000 0.983 25 L CA -0.589 54.529 54.840 0.464 0.000 0.822 25 L CB 1.379 43.675 42.059 0.395 0.000 1.285 25 L HN 0.452 nan 8.230 nan 0.000 0.409 26 V N 5.053 125.240 119.914 0.456 0.000 2.555 26 V HA 0.762 4.880 4.120 -0.003 0.000 0.302 26 V C -0.638 175.605 176.094 0.249 0.000 1.038 26 V CA -0.655 61.868 62.300 0.372 0.000 0.887 26 V CB 1.845 33.884 31.823 0.359 0.000 0.991 26 V HN 0.555 nan 8.190 nan 0.000 0.434 27 V N 2.989 122.928 119.914 0.043 0.000 3.023 27 V HA 0.877 4.995 4.120 -0.003 0.000 0.294 27 V C -0.637 175.368 176.094 -0.148 0.000 1.324 27 V CA -0.003 62.189 62.300 -0.181 0.000 0.979 27 V CB 2.228 33.480 31.823 -0.952 0.000 1.093 27 V HN 1.297 nan 8.190 nan 0.000 0.434 28 A N 4.551 127.337 122.820 -0.056 0.000 2.312 28 A HA 0.968 5.286 4.320 -0.003 0.000 0.328 28 A C -0.897 176.696 177.584 0.016 0.000 1.158 28 A CA -0.427 51.604 52.037 -0.010 0.000 0.821 28 A CB 1.824 20.885 19.000 0.101 0.000 1.170 28 A HN 1.656 nan 8.150 nan 0.000 0.490 29 V N 1.661 121.538 119.914 -0.063 0.000 3.120 29 V HA 0.447 4.565 4.120 -0.003 0.000 0.303 29 V C -1.240 174.702 176.094 -0.253 0.000 1.238 29 V CA -0.494 61.805 62.300 -0.002 0.000 1.008 29 V CB 2.350 34.162 31.823 -0.019 0.000 1.064 29 V HN 1.200 nan 8.190 nan 0.000 0.434 30 D N 2.228 122.461 120.400 -0.277 0.000 2.469 30 D HA 0.177 4.815 4.640 -0.003 0.000 0.278 30 D C 0.569 176.749 176.300 -0.199 0.000 1.231 30 D CA -0.071 53.625 54.000 -0.507 0.000 1.075 30 D CB 0.564 41.024 40.800 -0.566 0.000 1.121 30 D HN 0.594 nan 8.370 nan 0.000 0.571 31 E N -1.794 118.304 120.200 -0.170 0.000 2.511 31 E HA -0.050 4.298 4.350 -0.003 0.000 0.196 31 E C 0.555 176.952 176.600 -0.339 0.000 1.066 31 E CA 0.239 56.515 56.400 -0.206 0.000 0.871 31 E CB 0.014 29.576 29.700 -0.230 0.000 0.863 31 E HN 0.391 nan 8.360 nan 0.000 0.520 32 H N -1.567 117.556 119.070 0.089 0.000 2.893 32 H HA 0.181 4.735 4.556 -0.003 0.000 0.270 32 H C 1.248 176.749 175.328 0.288 0.000 1.095 32 H CA 0.690 56.831 56.048 0.154 0.000 1.186 32 H CB 1.664 31.562 29.762 0.228 0.000 1.562 32 H HN 0.301 nan 8.280 nan 0.000 0.536 33 G N 1.040 110.049 108.800 0.348 0.000 2.157 33 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.239 33 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.239 33 G C 0.789 175.984 174.900 0.490 0.000 0.982 33 G CA 0.048 45.393 45.100 0.409 0.000 0.650 33 G HN 0.630 nan 8.290 nan 0.000 0.527 34 G N 0.467 109.531 108.800 0.441 0.000 2.380 34 G HA2 0.557 4.515 3.960 -0.003 0.000 0.262 34 G HA3 0.557 4.515 3.960 -0.003 0.000 0.262 34 G C 0.925 176.003 174.900 0.298 0.000 1.243 34 G CA -0.137 45.028 45.100 0.109 0.000 0.865 34 G HN 1.308 nan 8.290 nan 0.000 0.513 35 I N 1.572 122.215 120.570 0.122 0.000 3.078 35 I HA 0.427 4.595 4.170 -0.003 0.000 0.296 35 I C 1.251 177.358 176.117 -0.015 0.000 1.195 35 I CA 0.027 61.425 61.300 0.164 0.000 1.542 35 I CB -0.489 37.596 38.000 0.142 0.000 1.414 35 I HN 0.741 nan 8.210 nan 0.000 0.598 36 G N 1.197 109.878 108.800 -0.198 0.000 2.253 36 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.251 36 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.251 36 G C 0.097 174.620 174.900 -0.628 0.000 0.998 36 G CA 0.195 44.566 45.100 -1.215 0.000 0.621 36 G HN 0.655 nan 8.290 nan 0.000 0.524 37 D N -2.506 117.716 120.400 -0.296 0.000 3.996 37 D HA -0.093 4.545 4.640 -0.003 0.000 0.271 37 D C 1.302 177.482 176.300 -0.199 0.000 1.979 37 D CA 1.834 55.688 54.000 -0.242 0.000 1.193 37 D CB -1.324 39.351 40.800 -0.209 0.000 0.893 37 D HN 1.251 nan 8.370 nan 0.000 1.097 38 G N -0.243 108.461 108.800 -0.159 0.000 2.920 38 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.208 38 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.208 38 G C 1.235 176.065 174.900 -0.118 0.000 1.159 38 G CA 1.086 46.116 45.100 -0.116 0.000 0.784 38 G HN 0.375 nan 8.290 nan 0.000 0.535 39 R N -0.547 119.862 120.500 -0.151 0.000 2.043 39 R HA 0.251 4.589 4.340 -0.003 0.000 0.221 39 R C 1.454 177.656 176.300 -0.163 0.000 1.196 39 R CA 1.559 57.572 56.100 -0.144 0.000 0.949 39 R CB -0.007 30.200 30.300 -0.154 0.000 0.838 39 R HN 0.276 nan 8.270 nan 0.000 0.446 40 S N -1.922 113.641 115.700 -0.228 0.000 4.226 40 S HA 0.310 4.778 4.470 -0.003 0.000 0.268 40 S C -1.359 173.028 174.600 -0.355 0.000 1.036 40 S CA -0.662 57.397 58.200 -0.236 0.000 1.278 40 S CB 0.400 63.478 63.200 -0.203 0.000 1.727 40 S HN 0.116 nan 8.310 nan 0.000 0.608 41 I N 2.536 122.873 120.570 -0.389 0.000 2.886 41 I HA 0.406 4.574 4.170 -0.003 0.000 0.311 41 I C -2.577 173.138 176.117 -0.671 0.000 1.287 41 I CA -1.714 59.236 61.300 -0.584 0.000 0.995 41 I CB 0.840 38.643 38.000 -0.328 0.000 1.962 41 I HN 0.220 nan 8.210 nan 0.000 0.586 42 P HA 0.009 nan 4.420 nan 0.000 0.233 42 P C -1.475 175.720 177.300 -0.174 0.000 1.576 42 P CA 0.455 63.301 63.100 -0.423 0.000 0.962 42 P CB -0.698 30.787 31.700 -0.358 0.000 1.859 43 W N -1.499 119.776 121.300 -0.043 0.000 4.323 43 W HA 0.306 4.964 4.660 -0.003 0.000 0.248 43 W C -2.061 174.423 176.519 -0.058 0.000 1.305 43 W CA -0.947 56.371 57.345 -0.044 0.000 1.309 43 W CB -0.754 28.682 29.460 -0.041 0.000 1.129 43 W HN -0.254 nan 8.180 nan 0.000 0.554 44 N N 2.141 120.960 118.700 0.199 0.000 2.491 44 N HA 0.628 5.366 4.740 -0.003 0.000 0.274 44 N C -1.836 173.700 175.510 0.043 0.000 1.023 44 N CA -0.608 52.504 53.050 0.104 0.000 0.902 44 N CB 2.160 40.673 38.487 0.044 0.000 1.267 44 N HN 0.407 nan 8.380 nan 0.000 0.503 45 V N 6.180 126.092 119.914 -0.004 0.000 2.313 45 V HA 0.342 4.460 4.120 -0.003 0.000 0.278 45 V C -1.230 174.792 176.094 -0.120 0.000 1.017 45 V CA -1.375 60.855 62.300 -0.116 0.000 0.823 45 V CB 1.484 33.145 31.823 -0.270 0.000 1.010 45 V HN 0.571 nan 8.190 nan 0.000 0.443 46 P HA -0.215 nan 4.420 nan 0.000 0.215 46 P C 1.202 178.481 177.300 -0.035 0.000 1.163 46 P CA 1.495 64.575 63.100 -0.033 0.000 0.894 46 P CB 0.574 32.269 31.700 -0.008 0.000 0.791 47 E N -0.210 119.933 120.200 -0.095 0.000 2.187 47 E HA -0.213 4.135 4.350 -0.003 0.000 0.199 47 E C 1.851 178.492 176.600 0.068 0.000 1.004 47 E CA 1.755 58.143 56.400 -0.020 0.000 0.813 47 E CB -1.053 28.611 29.700 -0.060 0.000 0.736 47 E HN 0.417 nan 8.360 nan 0.000 0.468 48 D N -1.104 119.257 120.400 -0.065 0.000 2.194 48 D HA -0.071 4.567 4.640 -0.003 0.000 0.204 48 D C 1.626 178.057 176.300 0.219 0.000 0.964 48 D CA 0.715 54.793 54.000 0.131 0.000 0.846 48 D CB 0.124 40.891 40.800 -0.056 0.000 0.962 48 D HN -0.006 nan 8.370 nan 0.000 0.490 49 M N 0.233 119.899 119.600 0.110 0.000 2.159 49 M HA -0.092 4.386 4.480 -0.003 0.000 0.263 49 M C 2.145 178.535 176.300 0.150 0.000 1.063 49 M CA 1.131 56.503 55.300 0.119 0.000 1.110 49 M CB -0.642 31.990 32.600 0.054 0.000 1.374 49 M HN 0.085 nan 8.290 nan 0.000 0.411 50 K N -0.523 119.952 120.400 0.125 0.000 2.155 50 K HA -0.150 4.168 4.320 -0.003 0.000 0.203 50 K C 1.906 178.554 176.600 0.079 0.000 1.052 50 K CA 0.861 57.197 56.287 0.082 0.000 0.948 50 K CB -0.078 32.469 32.500 0.079 0.000 0.728 50 K HN 0.122 nan 8.250 nan 0.000 0.448 51 F N 0.735 120.712 119.950 0.044 0.000 2.113 51 F HA -0.159 4.366 4.527 -0.003 0.000 0.297 51 F C 1.824 177.589 175.800 -0.059 0.000 1.103 51 F CA 1.240 59.226 58.000 -0.023 0.000 1.248 51 F CB -0.562 38.465 39.000 0.046 0.000 0.999 51 F HN 0.036 nan 8.300 nan 0.000 0.475 52 F N 1.399 121.301 119.950 -0.079 0.000 2.065 52 F HA -0.234 4.291 4.527 -0.004 0.000 0.298 52 F C 2.742 178.340 175.800 -0.337 0.000 1.112 52 F CA 2.451 60.322 58.000 -0.214 0.000 1.212 52 F CB -0.793 38.179 39.000 -0.047 0.000 0.975 52 F HN -0.050 nan 8.300 nan 0.000 0.476 53 R N 0.268 120.625 120.500 -0.237 0.000 2.080 53 R HA -0.184 4.154 4.340 -0.003 0.000 0.236 53 R C 2.078 178.132 176.300 -0.409 0.000 1.137 53 R CA 2.147 58.056 56.100 -0.317 0.000 0.943 53 R CB -0.631 29.601 30.300 -0.113 0.000 0.846 53 R HN 0.288 nan 8.270 nan 0.000 0.431 54 D N 0.586 120.771 120.400 -0.359 0.000 2.087 54 D HA -0.205 4.433 4.640 -0.003 0.000 0.192 54 D C 1.907 177.906 176.300 -0.501 0.000 0.993 54 D CA 1.308 55.095 54.000 -0.354 0.000 0.828 54 D CB -0.465 40.162 40.800 -0.288 0.000 0.968 54 D HN 0.166 nan 8.370 nan 0.000 0.448 55 L N 0.798 121.556 121.223 -0.775 0.000 1.990 55 L HA -0.222 4.116 4.340 -0.003 0.000 0.213 55 L C 2.381 178.704 176.870 -0.911 0.000 1.072 55 L CA 2.767 57.056 54.840 -0.918 0.000 0.755 55 L CB -1.131 40.085 42.059 -1.404 0.000 0.889 55 L HN 0.196 nan 8.230 nan 0.000 0.432 56 T N -5.777 108.130 114.554 -1.078 0.000 3.023 56 T HA -0.047 4.301 4.350 -0.003 0.000 0.266 56 T C 1.529 175.941 174.700 -0.481 0.000 1.093 56 T CA 1.311 62.784 62.100 -1.045 0.000 1.129 56 T CB -0.643 67.535 68.868 -1.149 0.000 0.899 56 T HN 0.429 nan 8.240 nan 0.000 0.491 57 T N 0.838 115.151 114.554 -0.402 0.000 3.021 57 T HA 0.199 4.547 4.350 -0.003 0.000 0.245 57 T C 0.818 175.428 174.700 -0.150 0.000 1.028 57 T CA 0.088 62.053 62.100 -0.225 0.000 1.139 57 T CB 0.062 68.806 68.868 -0.206 0.000 0.884 57 T HN 0.362 nan 8.240 nan 0.000 0.457 58 K N 1.583 121.878 120.400 -0.175 0.000 2.414 58 K HA 0.278 4.596 4.320 -0.003 0.000 0.272 58 K C -0.506 176.054 176.600 -0.066 0.000 0.993 58 K CA 0.133 56.352 56.287 -0.113 0.000 0.964 58 K CB 0.390 32.813 32.500 -0.127 0.000 0.925 58 K HN 0.221 nan 8.250 nan 0.000 0.487 59 L N 3.019 124.220 121.223 -0.038 0.000 2.331 59 L HA 0.359 4.697 4.340 -0.003 0.000 0.275 59 L C 1.323 178.184 176.870 -0.015 0.000 1.022 59 L CA -0.702 54.131 54.840 -0.012 0.000 0.812 59 L CB 1.489 43.546 42.059 -0.003 0.000 1.257 59 L HN 0.604 nan 8.230 nan 0.000 0.435 60 R N 1.324 121.820 120.500 -0.006 0.000 2.307 60 R HA 0.077 4.415 4.340 -0.003 0.000 0.199 60 R C 1.038 177.332 176.300 -0.009 0.000 1.000 60 R CA 0.302 56.394 56.100 -0.013 0.000 1.023 60 R CB -0.378 29.912 30.300 -0.017 0.000 0.908 60 R HN 0.779 nan 8.270 nan 0.000 0.473 61 G N 2.344 111.144 108.800 -0.000 0.000 2.527 61 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.279 61 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.279 61 G C 0.548 175.449 174.900 0.001 0.000 1.374 61 G CA -0.313 44.791 45.100 0.006 0.000 1.053 61 G HN 0.310 nan 8.290 nan 0.000 0.539 62 K N -1.569 118.835 120.400 0.006 0.000 2.459 62 K HA 0.030 4.348 4.320 -0.003 0.000 0.193 62 K C 0.612 177.213 176.600 0.001 0.000 1.030 62 K CA 0.681 56.970 56.287 0.003 0.000 1.026 62 K CB 0.079 32.583 32.500 0.007 0.000 0.809 62 K HN 0.362 nan 8.250 nan 0.000 0.504 63 N N 0.941 119.641 118.700 0.001 0.000 2.617 63 N HA 0.036 4.774 4.740 -0.003 0.000 0.263 63 N C 0.530 176.036 175.510 -0.007 0.000 1.074 63 N CA -0.439 52.609 53.050 -0.002 0.000 0.841 63 N CB 1.792 40.281 38.487 0.002 0.000 1.221 63 N HN 0.050 nan 8.380 nan 0.000 0.529 64 V N 0.090 119.995 119.914 -0.014 0.000 2.867 64 V HA 0.025 4.143 4.120 -0.003 0.000 0.260 64 V C 0.687 176.765 176.094 -0.027 0.000 1.099 64 V CA 0.901 63.186 62.300 -0.024 0.000 1.122 64 V CB -0.561 31.242 31.823 -0.034 0.000 0.708 64 V HN 0.437 nan 8.190 nan 0.000 0.490 65 K N 2.897 123.285 120.400 -0.019 0.000 2.379 65 K HA 0.357 4.675 4.320 -0.003 0.000 0.284 65 K C -2.258 174.335 176.600 -0.012 0.000 1.044 65 K CA -1.710 54.566 56.287 -0.018 0.000 0.974 65 K CB 0.613 33.105 32.500 -0.012 0.000 0.962 65 K HN 0.393 nan 8.250 nan 0.000 0.474 66 P HA 0.146 nan 4.420 nan 0.000 0.276 66 P C -0.667 176.636 177.300 0.005 0.000 1.244 66 P CA -0.399 62.699 63.100 -0.003 0.000 0.801 66 P CB 1.060 32.755 31.700 -0.009 0.000 1.006 67 S N -0.303 115.405 115.700 0.014 0.000 2.588 67 S HA 0.487 4.955 4.470 -0.003 0.000 0.275 67 S C -2.372 172.243 174.600 0.025 0.000 1.130 67 S CA -1.486 56.724 58.200 0.018 0.000 0.855 67 S CB 1.296 64.505 63.200 0.015 0.000 1.116 67 S HN 0.095 nan 8.310 nan 0.000 0.472 68 P HA -0.094 nan 4.420 nan 0.000 0.217 68 P C 1.402 178.720 177.300 0.030 0.000 1.151 68 P CA 2.194 65.314 63.100 0.033 0.000 0.849 68 P CB -0.115 31.602 31.700 0.028 0.000 0.787 69 A N -2.089 120.744 122.820 0.022 0.000 2.067 69 A HA -0.011 4.306 4.320 -0.003 0.000 0.217 69 A C 1.181 178.779 177.584 0.024 0.000 1.156 69 A CA 1.007 53.054 52.037 0.018 0.000 0.683 69 A CB -0.502 18.506 19.000 0.013 0.000 0.808 69 A HN 0.086 nan 8.150 nan 0.000 0.455 70 K N 0.009 120.425 120.400 0.027 0.000 2.687 70 K HA 0.424 4.742 4.320 -0.003 0.000 0.249 70 K C -0.605 176.013 176.600 0.030 0.000 0.994 70 K CA -0.406 55.898 56.287 0.029 0.000 0.913 70 K CB 0.630 33.145 32.500 0.024 0.000 1.202 70 K HN 0.557 nan 8.250 nan 0.000 0.460 71 R N 1.231 121.754 120.500 0.038 0.000 2.829 71 R HA 0.538 4.876 4.340 -0.003 0.000 0.267 71 R C -1.006 175.322 176.300 0.047 0.000 1.051 71 R CA -1.125 54.996 56.100 0.035 0.000 0.927 71 R CB 0.524 30.845 30.300 0.035 0.000 1.292 71 R HN 0.314 nan 8.270 nan 0.000 0.445 72 N N -0.564 118.165 118.700 0.048 0.000 2.489 72 N HA 0.552 5.290 4.740 -0.003 0.000 0.284 72 N C -0.973 174.582 175.510 0.074 0.000 1.158 72 N CA -0.326 52.771 53.050 0.078 0.000 0.965 72 N CB 1.844 40.415 38.487 0.140 0.000 1.195 72 N HN 0.670 nan 8.380 nan 0.000 0.506 73 A N 0.314 123.181 122.820 0.080 0.000 2.320 73 A HA 0.698 5.016 4.320 -0.003 0.000 0.334 73 A C -0.679 176.964 177.584 0.097 0.000 1.147 73 A CA -0.555 51.511 52.037 0.050 0.000 0.820 73 A CB 1.003 19.998 19.000 -0.008 0.000 1.218 73 A HN 0.373 nan 8.150 nan 0.000 0.482 74 V N 2.020 121.976 119.914 0.070 0.000 2.569 74 V HA 0.432 4.550 4.120 -0.003 0.000 0.301 74 V C -0.867 175.267 176.094 0.066 0.000 1.044 74 V CA -0.384 61.983 62.300 0.113 0.000 0.874 74 V CB 1.881 33.778 31.823 0.123 0.000 1.002 74 V HN 0.711 nan 8.190 nan 0.000 0.424 75 V N 6.868 126.824 119.914 0.070 0.000 2.417 75 V HA 0.677 4.795 4.120 -0.003 0.000 0.291 75 V C -0.121 175.985 176.094 0.020 0.000 1.024 75 V CA -0.422 61.880 62.300 0.003 0.000 0.861 75 V CB 1.482 33.271 31.823 -0.058 0.000 0.985 75 V HN 0.934 nan 8.190 nan 0.000 0.436 76 M N 3.110 122.713 119.600 0.004 0.000 2.484 76 M HA 0.840 5.318 4.480 -0.003 0.000 0.289 76 M C 0.143 176.431 176.300 -0.021 0.000 1.206 76 M CA -0.521 54.777 55.300 -0.003 0.000 0.892 76 M CB 2.036 34.682 32.600 0.077 0.000 1.712 76 M HN 0.591 nan 8.290 nan 0.000 0.462 77 G N 1.080 109.849 108.800 -0.053 0.000 2.712 77 G HA2 0.148 4.106 3.960 -0.003 0.000 0.258 77 G HA3 0.148 4.106 3.960 -0.003 0.000 0.258 77 G C 0.434 175.347 174.900 0.020 0.000 1.241 77 G CA -0.445 44.630 45.100 -0.041 0.000 0.923 77 G HN 0.920 nan 8.290 nan 0.000 0.548 78 R N -0.150 120.360 120.500 0.016 0.000 2.148 78 R HA -0.006 4.332 4.340 -0.003 0.000 0.227 78 R C 2.131 178.498 176.300 0.112 0.000 1.103 78 R CA 1.262 57.403 56.100 0.069 0.000 0.983 78 R CB -0.289 30.022 30.300 0.019 0.000 0.874 78 R HN 0.585 nan 8.270 nan 0.000 0.451 79 K N -0.890 119.537 120.400 0.046 0.000 2.167 79 K HA 0.009 4.327 4.320 -0.003 0.000 0.203 79 K C 1.836 178.443 176.600 0.012 0.000 1.052 79 K CA 1.445 57.745 56.287 0.022 0.000 0.956 79 K CB 0.115 32.607 32.500 -0.013 0.000 0.735 79 K HN 0.091 nan 8.250 nan 0.000 0.451 80 T N 0.668 115.232 114.554 0.016 0.000 2.915 80 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 80 T C 1.091 175.817 174.700 0.043 0.000 1.071 80 T CA 0.654 62.751 62.100 -0.005 0.000 1.132 80 T CB -0.091 68.762 68.868 -0.024 0.000 0.878 80 T HN 0.466 nan 8.240 nan 0.000 0.479 81 W N 2.068 123.336 121.300 -0.052 0.000 2.409 81 W HA -0.099 4.559 4.660 -0.004 0.000 0.299 81 W C 0.972 177.473 176.519 -0.030 0.000 1.203 81 W CA 0.745 58.069 57.345 -0.035 0.000 1.298 81 W CB -0.134 29.308 29.460 -0.031 0.000 1.127 81 W HN 0.175 nan 8.180 nan 0.000 0.528 82 D N 0.409 120.780 120.400 -0.049 0.000 2.310 82 D HA -0.137 4.501 4.640 -0.003 0.000 0.212 82 D C 2.116 178.305 176.300 -0.186 0.000 0.965 82 D CA 1.677 55.595 54.000 -0.136 0.000 0.879 82 D CB -0.264 40.530 40.800 -0.009 0.000 0.921 82 D HN 0.167 nan 8.370 nan 0.000 0.510 83 S N -0.303 115.296 115.700 -0.168 0.000 2.660 83 S HA 0.144 4.612 4.470 -0.003 0.000 0.227 83 S C 0.659 175.147 174.600 -0.186 0.000 0.948 83 S CA -0.416 57.689 58.200 -0.159 0.000 0.948 83 S CB -0.360 62.762 63.200 -0.130 0.000 0.779 83 S HN 0.071 nan 8.310 nan 0.000 0.487 84 I N 3.779 124.185 120.570 -0.274 0.000 2.330 84 I HA 0.334 4.502 4.170 -0.003 0.000 0.286 84 I C -2.353 173.608 176.117 -0.260 0.000 1.025 84 I CA -2.775 58.375 61.300 -0.250 0.000 1.197 84 I CB 1.347 39.137 38.000 -0.350 0.000 1.358 84 I HN -0.017 nan 8.210 nan 0.000 0.467 85 P HA -0.074 nan 4.420 nan 0.000 0.257 85 P C -2.176 174.996 177.300 -0.214 0.000 1.153 85 P CA -0.602 62.359 63.100 -0.231 0.000 0.762 85 P CB 0.039 31.530 31.700 -0.348 0.000 0.743 86 P HA -0.226 nan 4.420 nan 0.000 0.219 86 P C 1.541 178.789 177.300 -0.087 0.000 1.149 86 P CA 2.048 65.064 63.100 -0.140 0.000 0.835 86 P CB -0.065 31.578 31.700 -0.095 0.000 0.778 87 K N -1.225 119.108 120.400 -0.112 0.000 2.116 87 K HA -0.020 4.297 4.320 -0.003 0.000 0.203 87 K C 1.739 178.413 176.600 0.122 0.000 1.052 87 K CA 0.890 57.151 56.287 -0.044 0.000 0.952 87 K CB -0.362 32.049 32.500 -0.149 0.000 0.729 87 K HN 0.142 nan 8.250 nan 0.000 0.446 88 F N 1.531 121.423 119.950 -0.097 0.000 2.811 88 F HA 0.100 4.625 4.527 -0.003 0.000 0.301 88 F C 0.408 176.121 175.800 -0.145 0.000 1.151 88 F CA -0.567 57.372 58.000 -0.100 0.000 1.412 88 F CB 0.385 39.324 39.000 -0.102 0.000 1.113 88 F HN -0.177 nan 8.300 nan 0.000 0.579 89 R N 1.953 122.441 120.500 -0.020 0.000 2.357 89 R HA 0.233 4.571 4.340 -0.003 0.000 0.296 89 R C -2.457 173.796 176.300 -0.078 0.000 1.052 89 R CA -1.629 54.380 56.100 -0.150 0.000 0.988 89 R CB 0.317 30.392 30.300 -0.374 0.000 1.025 89 R HN -0.091 nan 8.270 nan 0.000 0.469 90 P HA 0.162 nan 4.420 nan 0.000 0.283 90 P C -0.443 176.857 177.300 -0.000 0.000 1.271 90 P CA -0.642 62.516 63.100 0.096 0.000 0.841 90 P CB 0.931 32.719 31.700 0.148 0.000 1.122 91 L N 2.087 123.360 121.223 0.082 0.000 2.615 91 L HA 0.090 4.428 4.340 -0.003 0.000 0.271 91 L C -1.877 174.994 176.870 0.001 0.000 1.183 91 L CA -1.314 53.547 54.840 0.035 0.000 0.933 91 L CB -0.637 41.485 42.059 0.104 0.000 1.199 91 L HN 0.207 nan 8.230 nan 0.000 0.487 92 P HA 0.017 nan 4.420 nan 0.000 0.268 92 P C 0.867 178.153 177.300 -0.022 0.000 1.208 92 P CA 0.494 63.581 63.100 -0.022 0.000 0.777 92 P CB 0.743 32.421 31.700 -0.037 0.000 0.875 93 G N 0.987 109.790 108.800 0.004 0.000 2.228 93 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.270 93 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.270 93 G C 0.241 175.140 174.900 -0.002 0.000 0.976 93 G CA 0.302 45.400 45.100 -0.004 0.000 0.636 93 G HN 0.579 nan 8.290 nan 0.000 0.542 94 R N -1.061 119.442 120.500 0.005 0.000 2.919 94 R HA 0.769 5.107 4.340 -0.003 0.000 0.260 94 R C -0.311 176.014 176.300 0.041 0.000 1.067 94 R CA -0.999 55.110 56.100 0.016 0.000 1.003 94 R CB 1.507 31.803 30.300 -0.007 0.000 1.192 94 R HN 0.128 nan 8.270 nan 0.000 0.488 95 L N 1.789 123.039 121.223 0.044 0.000 2.275 95 L HA 0.379 4.717 4.340 -0.003 0.000 0.288 95 L C -0.917 175.967 176.870 0.023 0.000 1.046 95 L CA -0.274 54.591 54.840 0.041 0.000 0.805 95 L CB 0.807 42.894 42.059 0.046 0.000 1.193 95 L HN 0.651 nan 8.230 nan 0.000 0.426 96 N N 4.660 123.368 118.700 0.013 0.000 2.437 96 N HA 0.272 5.010 4.740 -0.003 0.000 0.259 96 N C -1.050 174.400 175.510 -0.100 0.000 0.983 96 N CA -0.547 52.507 53.050 0.007 0.000 0.937 96 N CB 2.144 40.684 38.487 0.088 0.000 1.122 96 N HN 0.283 nan 8.380 nan 0.000 0.499 97 V N 3.104 122.962 119.914 -0.093 0.000 2.370 97 V HA 0.283 4.401 4.120 -0.003 0.000 0.283 97 V C 0.169 176.173 176.094 -0.151 0.000 1.023 97 V CA -0.694 61.514 62.300 -0.154 0.000 0.857 97 V CB 1.529 33.254 31.823 -0.164 0.000 0.985 97 V HN 0.305 nan 8.190 nan 0.000 0.443 98 V N 6.549 126.329 119.914 -0.223 0.000 2.384 98 V HA 0.424 4.542 4.120 -0.003 0.000 0.287 98 V C -0.017 175.976 176.094 -0.169 0.000 1.020 98 V CA -0.561 61.612 62.300 -0.211 0.000 0.850 98 V CB 1.572 33.159 31.823 -0.394 0.000 0.987 98 V HN 0.663 nan 8.190 nan 0.000 0.436 99 L N 4.201 125.353 121.223 -0.118 0.000 2.319 99 L HA 0.712 5.050 4.340 -0.003 0.000 0.280 99 L C 0.314 177.129 176.870 -0.092 0.000 1.099 99 L CA 0.419 55.196 54.840 -0.104 0.000 0.828 99 L CB 1.083 43.089 42.059 -0.089 0.000 1.150 99 L HN 0.734 nan 8.230 nan 0.000 0.442 100 S N 1.028 116.669 115.700 -0.098 0.000 2.558 100 S HA 0.373 4.841 4.470 -0.003 0.000 0.277 100 S C -0.206 174.337 174.600 -0.095 0.000 1.143 100 S CA -0.235 57.911 58.200 -0.090 0.000 0.865 100 S CB 1.744 64.880 63.200 -0.107 0.000 1.102 100 S HN 0.661 nan 8.310 nan 0.000 0.454 101 S N 1.350 117.001 115.700 -0.081 0.000 2.711 101 S HA 0.317 4.785 4.470 -0.003 0.000 0.247 101 S C 0.757 175.304 174.600 -0.088 0.000 1.079 101 S CA 0.508 58.660 58.200 -0.079 0.000 1.050 101 S CB -0.037 63.130 63.200 -0.055 0.000 0.885 101 S HN 1.170 nan 8.310 nan 0.000 0.498 102 T N -1.384 113.100 114.554 -0.117 0.000 3.154 102 T HA 0.406 4.754 4.350 -0.003 0.000 0.258 102 T C 0.063 174.606 174.700 -0.261 0.000 0.899 102 T CA -0.208 61.817 62.100 -0.125 0.000 0.908 102 T CB -0.345 68.488 68.868 -0.057 0.000 1.260 102 T HN 0.303 nan 8.240 nan 0.000 0.521 103 L N 3.469 124.532 121.223 -0.266 0.000 2.309 103 L HA 0.706 5.043 4.340 -0.003 0.000 0.282 103 L C 0.478 177.091 176.870 -0.428 0.000 1.036 103 L CA -0.859 53.742 54.840 -0.399 0.000 0.806 103 L CB 1.899 43.875 42.059 -0.137 0.000 1.220 103 L HN 0.365 nan 8.230 nan 0.000 0.429 104 T N -2.502 111.713 114.554 -0.566 0.000 2.937 104 T HA 0.283 4.631 4.350 -0.003 0.000 0.283 104 T C 1.077 175.745 174.700 -0.053 0.000 1.012 104 T CA -0.453 61.517 62.100 -0.216 0.000 0.997 104 T CB 1.549 70.358 68.868 -0.097 0.000 1.136 104 T HN 0.555 nan 8.240 nan 0.000 0.551 105 T N 1.112 115.640 114.554 -0.043 0.000 2.565 105 T HA -0.204 4.144 4.350 -0.003 0.000 0.265 105 T C 2.055 176.765 174.700 0.015 0.000 1.082 105 T CA 1.650 63.726 62.100 -0.041 0.000 1.173 105 T CB -0.549 68.305 68.868 -0.023 0.000 0.864 105 T HN 0.575 nan 8.240 nan 0.000 0.425 106 Q N 0.050 119.890 119.800 0.066 0.000 2.197 106 Q HA -0.157 4.181 4.340 -0.003 0.000 0.207 106 Q C 2.202 178.255 176.000 0.088 0.000 0.984 106 Q CA 1.569 57.413 55.803 0.069 0.000 0.869 106 Q CB -0.507 28.263 28.738 0.054 0.000 0.906 106 Q HN 0.697 nan 8.270 nan 0.000 0.426 107 H N -0.157 118.904 119.070 -0.015 0.000 2.319 107 H HA -0.156 4.398 4.556 -0.003 0.000 0.297 107 H C 1.882 177.224 175.328 0.024 0.000 1.097 107 H CA 1.485 57.534 56.048 0.002 0.000 1.285 107 H CB -0.151 29.604 29.762 -0.011 0.000 1.368 107 H HN 0.085 nan 8.280 nan 0.000 0.495 108 L N -0.343 120.951 121.223 0.118 0.000 2.017 108 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 108 L C 2.205 179.166 176.870 0.150 0.000 1.073 108 L CA 1.104 55.992 54.840 0.080 0.000 0.745 108 L CB -0.899 41.019 42.059 -0.235 0.000 0.894 108 L HN 0.261 nan 8.230 nan 0.000 0.432 109 L N -0.368 120.910 121.223 0.092 0.000 1.970 109 L HA -0.253 4.085 4.340 -0.003 0.000 0.212 109 L C 2.372 179.307 176.870 0.109 0.000 1.071 109 L CA 1.847 56.752 54.840 0.108 0.000 0.751 109 L CB -1.636 40.467 42.059 0.073 0.000 0.889 109 L HN 0.339 nan 8.230 nan 0.000 0.432 110 D N 0.233 120.676 120.400 0.071 0.000 2.126 110 D HA -0.194 4.444 4.640 -0.003 0.000 0.190 110 D C 1.937 178.277 176.300 0.066 0.000 1.001 110 D CA 1.684 55.712 54.000 0.047 0.000 0.841 110 D CB -0.575 40.225 40.800 -0.000 0.000 0.949 110 D HN 0.422 nan 8.370 nan 0.000 0.446 111 G N 0.199 109.055 108.800 0.093 0.000 2.687 111 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.209 111 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.209 111 G C 0.427 175.388 174.900 0.101 0.000 1.146 111 G CA -0.158 45.001 45.100 0.099 0.000 0.787 111 G HN 0.149 nan 8.290 nan 0.000 0.532 112 L N 0.482 121.772 121.223 0.113 0.000 2.255 112 L HA 0.467 4.805 4.340 -0.003 0.000 0.289 112 L C -1.103 175.812 176.870 0.076 0.000 1.046 112 L CA -2.535 52.370 54.840 0.109 0.000 0.816 112 L CB 1.514 43.670 42.059 0.162 0.000 1.197 112 L HN -0.160 nan 8.230 nan 0.000 0.427 113 P HA -0.284 nan 4.420 nan 0.000 0.214 113 P C -0.306 177.017 177.300 0.038 0.000 0.989 113 P CA 1.519 64.638 63.100 0.031 0.000 1.008 113 P CB -0.003 31.708 31.700 0.018 0.000 0.747 114 D N -0.680 119.750 120.400 0.050 0.000 2.417 114 D HA -0.078 4.560 4.640 -0.003 0.000 0.250 114 D C 1.227 177.555 176.300 0.046 0.000 1.166 114 D CA 0.223 54.249 54.000 0.044 0.000 0.881 114 D CB 0.422 41.251 40.800 0.048 0.000 1.164 114 D HN 0.145 nan 8.370 nan 0.000 0.467 115 E N 2.901 123.120 120.200 0.030 0.000 2.204 115 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 115 E C 1.243 177.857 176.600 0.024 0.000 0.989 115 E CA 0.939 57.355 56.400 0.027 0.000 0.824 115 E CB 0.321 30.031 29.700 0.016 0.000 0.756 115 E HN 0.732 nan 8.360 nan 0.000 0.477 116 E N -0.385 119.824 120.200 0.015 0.000 2.415 116 E HA -0.052 4.296 4.350 -0.003 0.000 0.197 116 E C 1.893 178.485 176.600 -0.012 0.000 1.007 116 E CA 0.144 56.544 56.400 0.000 0.000 0.890 116 E CB 0.026 29.721 29.700 -0.008 0.000 0.891 116 E HN -0.092 nan 8.360 nan 0.000 0.496 117 K N 2.556 122.964 120.400 0.013 0.000 2.057 117 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 117 K C 1.978 178.633 176.600 0.092 0.000 1.050 117 K CA 1.410 57.709 56.287 0.020 0.000 0.935 117 K CB -0.067 32.501 32.500 0.112 0.000 0.715 117 K HN 0.165 nan 8.250 nan 0.000 0.439 118 R N -0.111 120.457 120.500 0.115 0.000 2.535 118 R HA 0.078 4.416 4.340 -0.003 0.000 0.233 118 R C 0.663 177.011 176.300 0.080 0.000 1.202 118 R CA 0.985 57.165 56.100 0.134 0.000 1.205 118 R CB -0.423 29.939 30.300 0.104 0.000 1.153 118 R HN 0.215 nan 8.270 nan 0.000 0.512 119 N N -0.740 117.982 118.700 0.037 0.000 2.160 119 N HA -0.046 4.692 4.740 -0.003 0.000 0.242 119 N C 0.972 176.461 175.510 -0.034 0.000 1.204 119 N CA -0.145 52.910 53.050 0.008 0.000 0.813 119 N CB 0.053 38.540 38.487 -0.000 0.000 1.384 119 N HN 0.205 nan 8.380 nan 0.000 0.476 120 L N 0.552 121.703 121.223 -0.122 0.000 2.313 120 L HA 0.185 4.523 4.340 -0.003 0.000 0.214 120 L C 0.047 176.761 176.870 -0.260 0.000 1.119 120 L CA 1.126 55.832 54.840 -0.224 0.000 0.809 120 L CB -0.217 41.633 42.059 -0.349 0.000 0.933 120 L HN 0.243 nan 8.230 nan 0.000 0.449 121 H N -0.035 119.063 119.070 0.046 0.000 2.557 121 H HA 0.374 4.928 4.556 -0.003 0.000 0.236 121 H C 1.273 176.628 175.328 0.046 0.000 1.676 121 H CA 0.228 56.308 56.048 0.054 0.000 1.197 121 H CB -0.107 29.701 29.762 0.077 0.000 1.604 121 H HN 0.384 nan 8.280 nan 0.000 0.509 122 A N 1.351 124.226 122.820 0.092 0.000 1.952 122 A HA -0.202 4.116 4.320 -0.003 0.000 0.206 122 A C 1.117 178.747 177.584 0.076 0.000 1.213 122 A CA 1.484 53.561 52.037 0.066 0.000 0.690 122 A CB -0.463 18.559 19.000 0.037 0.000 0.854 122 A HN 0.369 nan 8.150 nan 0.000 0.485 123 D N -0.383 120.057 120.400 0.067 0.000 2.676 123 D HA 0.326 4.963 4.640 -0.003 0.000 0.239 123 D C 0.790 177.142 176.300 0.087 0.000 1.213 123 D CA 0.302 54.345 54.000 0.071 0.000 0.835 123 D CB 0.209 41.044 40.800 0.059 0.000 1.009 123 D HN 0.205 nan 8.370 nan 0.000 0.479 124 S N -0.478 115.282 115.700 0.100 0.000 2.524 124 S HA 0.262 4.730 4.470 -0.003 0.000 0.215 124 S C 0.669 175.303 174.600 0.057 0.000 0.986 124 S CA -0.074 58.186 58.200 0.099 0.000 0.911 124 S CB 0.702 63.994 63.200 0.154 0.000 0.805 124 S HN 0.246 nan 8.310 nan 0.000 0.501 125 I N 0.397 120.985 120.570 0.031 0.000 2.828 125 I HA 0.644 4.812 4.170 -0.003 0.000 0.302 125 I C -1.128 174.943 176.117 -0.077 0.000 1.101 125 I CA -0.898 60.368 61.300 -0.057 0.000 1.031 125 I CB 2.416 40.367 38.000 -0.082 0.000 1.231 125 I HN -0.183 nan 8.210 nan 0.000 0.427 126 V N 3.143 122.961 119.914 -0.159 0.000 3.036 126 V HA 0.778 4.896 4.120 -0.003 0.000 0.288 126 V C -1.665 174.305 176.094 -0.206 0.000 1.407 126 V CA -0.214 62.003 62.300 -0.137 0.000 0.983 126 V CB 2.073 33.846 31.823 -0.083 0.000 1.128 126 V HN 0.880 nan 8.190 nan 0.000 0.439 127 A N 5.457 128.170 122.820 -0.177 0.000 2.304 127 A HA 0.861 5.179 4.320 -0.003 0.000 0.314 127 A C -1.006 176.492 177.584 -0.144 0.000 1.187 127 A CA -0.513 51.408 52.037 -0.194 0.000 0.810 127 A CB 1.650 20.524 19.000 -0.210 0.000 1.183 127 A HN 1.207 nan 8.150 nan 0.000 0.487 128 V N 3.054 122.882 119.914 -0.143 0.000 2.427 128 V HA 0.281 4.399 4.120 -0.003 0.000 0.286 128 V C 0.339 176.370 176.094 -0.105 0.000 1.034 128 V CA -0.821 61.410 62.300 -0.115 0.000 0.893 128 V CB 1.656 33.406 31.823 -0.121 0.000 0.982 128 V HN 0.886 nan 8.190 nan 0.000 0.452 129 N N 3.604 122.252 118.700 -0.087 0.000 3.229 129 N HA 0.475 5.213 4.740 -0.003 0.000 0.275 129 N C -0.050 175.421 175.510 -0.064 0.000 1.225 129 N CA 0.520 53.523 53.050 -0.079 0.000 1.119 129 N CB 0.746 39.190 38.487 -0.073 0.000 1.392 129 N HN 0.978 nan 8.380 nan 0.000 0.520 130 G N -0.880 107.880 108.800 -0.067 0.000 2.341 130 G HA2 0.421 4.379 3.960 -0.003 0.000 0.299 130 G HA3 0.421 4.379 3.960 -0.003 0.000 0.299 130 G C -0.458 174.404 174.900 -0.064 0.000 1.274 130 G CA -0.274 44.791 45.100 -0.057 0.000 0.853 130 G HN 0.367 nan 8.290 nan 0.000 0.493 131 G N -1.324 107.441 108.800 -0.059 0.000 2.510 131 G HA2 0.542 4.500 3.960 -0.003 0.000 0.280 131 G HA3 0.542 4.500 3.960 -0.003 0.000 0.280 131 G C 1.151 175.996 174.900 -0.092 0.000 1.386 131 G CA 0.238 45.299 45.100 -0.065 0.000 1.047 131 G HN 1.123 nan 8.290 nan 0.000 0.527 132 L N -0.258 120.902 121.223 -0.106 0.000 2.013 132 L HA -0.110 4.228 4.340 -0.003 0.000 0.212 132 L C 2.583 179.344 176.870 -0.182 0.000 1.073 132 L CA 2.814 57.553 54.840 -0.169 0.000 0.753 132 L CB -0.659 41.284 42.059 -0.193 0.000 0.890 132 L HN 0.836 nan 8.230 nan 0.000 0.432 133 E N -1.232 118.893 120.200 -0.124 0.000 2.171 133 E HA -0.317 4.031 4.350 -0.003 0.000 0.197 133 E C 2.051 178.600 176.600 -0.086 0.000 0.997 133 E CA 1.502 57.846 56.400 -0.094 0.000 0.810 133 E CB 0.016 29.692 29.700 -0.040 0.000 0.738 133 E HN 0.629 nan 8.360 nan 0.000 0.467 134 Q N 0.040 119.790 119.800 -0.083 0.000 2.049 134 Q HA 0.004 4.342 4.340 -0.003 0.000 0.198 134 Q C 2.033 177.974 176.000 -0.098 0.000 0.971 134 Q CA 1.619 57.378 55.803 -0.074 0.000 0.833 134 Q CB -0.326 28.373 28.738 -0.066 0.000 0.896 134 Q HN 0.375 nan 8.270 nan 0.000 0.434 135 A N 0.355 123.097 122.820 -0.130 0.000 1.978 135 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 135 A C 1.992 179.472 177.584 -0.174 0.000 1.170 135 A CA 1.192 53.131 52.037 -0.163 0.000 0.636 135 A CB -0.722 18.171 19.000 -0.179 0.000 0.810 135 A HN 0.353 nan 8.150 nan 0.000 0.448 136 L N -1.557 119.562 121.223 -0.173 0.000 2.093 136 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 136 L C 2.879 179.695 176.870 -0.090 0.000 1.085 136 L CA 1.180 55.928 54.840 -0.155 0.000 0.755 136 L CB -0.453 41.498 42.059 -0.180 0.000 0.904 136 L HN 0.387 nan 8.230 nan 0.000 0.435 137 R N -0.173 120.285 120.500 -0.069 0.000 2.066 137 R HA -0.149 4.189 4.340 -0.003 0.000 0.232 137 R C 2.317 178.610 176.300 -0.013 0.000 1.131 137 R CA 1.124 57.206 56.100 -0.030 0.000 0.955 137 R CB -0.340 29.948 30.300 -0.020 0.000 0.851 137 R HN 0.293 nan 8.270 nan 0.000 0.432 138 L N 0.761 121.961 121.223 -0.038 0.000 1.990 138 L HA -0.210 4.128 4.340 -0.003 0.000 0.213 138 L C 1.526 178.411 176.870 0.025 0.000 1.072 138 L CA 1.441 56.273 54.840 -0.012 0.000 0.755 138 L CB -0.256 41.734 42.059 -0.115 0.000 0.889 138 L HN 0.239 nan 8.230 nan 0.000 0.432 139 L N 0.021 121.172 121.223 -0.120 0.000 2.700 139 L HA -0.069 4.269 4.340 -0.003 0.000 0.240 139 L C 2.088 178.998 176.870 0.067 0.000 1.162 139 L CA 1.261 56.058 54.840 -0.072 0.000 0.874 139 L CB -1.694 40.278 42.059 -0.144 0.000 1.001 139 L HN 0.266 nan 8.230 nan 0.000 0.447 140 A N -1.880 120.982 122.820 0.068 0.000 2.288 140 A HA 0.145 4.463 4.320 -0.003 0.000 0.216 140 A C 1.442 179.072 177.584 0.077 0.000 1.199 140 A CA 0.403 52.469 52.037 0.050 0.000 0.891 140 A CB 0.035 19.043 19.000 0.014 0.000 0.923 140 A HN 0.403 nan 8.150 nan 0.000 0.500 141 S N 0.031 115.805 115.700 0.124 0.000 2.606 141 S HA 0.263 4.731 4.470 -0.003 0.000 0.257 141 S C -1.715 172.914 174.600 0.049 0.000 1.327 141 S CA -0.422 57.829 58.200 0.084 0.000 0.984 141 S CB 0.364 63.619 63.200 0.091 0.000 0.941 141 S HN 0.028 nan 8.310 nan 0.000 0.576 142 P HA 0.053 nan 4.420 nan 0.000 0.226 142 P C 0.694 177.947 177.300 -0.077 0.000 1.153 142 P CA 1.010 64.102 63.100 -0.015 0.000 0.777 142 P CB -0.197 31.498 31.700 -0.009 0.000 0.794 143 N N -2.203 116.389 118.700 -0.180 0.000 2.354 143 N HA -0.088 4.650 4.740 -0.003 0.000 0.179 143 N C 0.870 176.082 175.510 -0.496 0.000 1.021 143 N CA 0.768 53.582 53.050 -0.393 0.000 0.887 143 N CB -0.064 38.052 38.487 -0.618 0.000 0.974 143 N HN 0.240 nan 8.380 nan 0.000 0.437 144 Y N -0.179 120.120 120.300 -0.002 0.000 2.535 144 Y HA 0.236 4.784 4.550 -0.003 0.000 0.264 144 Y C 0.530 176.428 175.900 -0.004 0.000 1.087 144 Y CA 0.141 58.239 58.100 -0.004 0.000 1.285 144 Y CB 0.290 38.743 38.460 -0.010 0.000 1.200 144 Y HN -0.231 nan 8.280 nan 0.000 0.514 145 T N 4.466 119.090 114.554 0.115 0.000 2.758 145 T HA 0.225 4.573 4.350 -0.003 0.000 0.285 145 T C -2.185 172.535 174.700 0.033 0.000 0.981 145 T CA -1.316 60.822 62.100 0.064 0.000 0.965 145 T CB 1.614 70.512 68.868 0.050 0.000 0.927 145 T HN 0.021 nan 8.240 nan 0.000 0.448 146 P HA 0.133 nan 4.420 nan 0.000 0.263 146 P C 1.210 178.533 177.300 0.038 0.000 1.448 146 P CA -0.148 62.971 63.100 0.032 0.000 0.983 146 P CB 0.089 31.803 31.700 0.024 0.000 1.481 147 S N -0.440 115.283 115.700 0.038 0.000 2.442 147 S HA -0.046 4.422 4.470 -0.003 0.000 0.236 147 S C 1.092 175.729 174.600 0.061 0.000 1.007 147 S CA 0.522 58.745 58.200 0.038 0.000 0.965 147 S CB -0.727 62.484 63.200 0.018 0.000 0.773 147 S HN 0.028 nan 8.310 nan 0.000 0.504 148 I N 2.611 123.231 120.570 0.083 0.000 2.310 148 I HA 0.330 4.498 4.170 -0.003 0.000 0.287 148 I C 1.345 177.491 176.117 0.048 0.000 1.073 148 I CA -0.544 60.805 61.300 0.081 0.000 1.216 148 I CB 0.566 38.630 38.000 0.108 0.000 1.415 148 I HN 0.338 nan 8.210 nan 0.000 0.480 149 E N 4.756 124.980 120.200 0.039 0.000 2.026 149 E HA -0.167 4.181 4.350 -0.003 0.000 0.206 149 E C -0.016 176.585 176.600 0.002 0.000 1.028 149 E CA 1.672 58.088 56.400 0.026 0.000 0.845 149 E CB 0.303 30.020 29.700 0.027 0.000 0.772 149 E HN 0.547 nan 8.360 nan 0.000 0.462 150 T N 0.204 114.746 114.554 -0.020 0.000 2.886 150 T HA 0.479 4.827 4.350 -0.003 0.000 0.292 150 T C -1.268 173.340 174.700 -0.154 0.000 1.012 150 T CA -0.785 61.238 62.100 -0.129 0.000 0.982 150 T CB 2.010 70.732 68.868 -0.243 0.000 1.018 150 T HN -0.028 nan 8.240 nan 0.000 0.451 151 V N 3.600 123.409 119.914 -0.175 0.000 2.427 151 V HA 0.473 4.591 4.120 -0.003 0.000 0.286 151 V C -1.211 174.801 176.094 -0.136 0.000 1.034 151 V CA -0.615 61.646 62.300 -0.065 0.000 0.893 151 V CB 0.747 32.588 31.823 0.029 0.000 0.982 151 V HN 0.804 nan 8.190 nan 0.000 0.452 152 Y N 2.613 122.982 120.300 0.115 0.000 2.331 152 Y HA 0.401 4.949 4.550 -0.004 0.000 0.334 152 Y C 0.268 176.287 175.900 0.199 0.000 0.960 152 Y CA -0.497 57.697 58.100 0.157 0.000 1.130 152 Y CB 1.700 40.178 38.460 0.030 0.000 1.164 152 Y HN 0.667 nan 8.280 nan 0.000 0.458 153 C N 6.998 126.581 119.300 0.472 0.000 2.464 153 C HA 0.425 4.883 4.460 -0.003 0.000 0.370 153 C C 1.303 176.525 174.990 0.387 0.000 1.267 153 C CA -0.507 58.725 59.018 0.358 0.000 1.781 153 C CB -1.978 26.044 27.740 0.469 0.000 2.431 153 C HN 0.908 nan 8.230 nan 0.000 0.556 154 I N 4.580 125.310 120.570 0.267 0.000 3.927 154 I HA 0.609 4.777 4.170 -0.003 0.000 0.332 154 I C 0.473 176.661 176.117 0.118 0.000 1.485 154 I CA 0.294 61.786 61.300 0.321 0.000 1.131 154 I CB -0.322 37.953 38.000 0.459 0.000 1.092 154 I HN 0.817 nan 8.210 nan 0.000 0.410 155 G N -0.269 108.406 108.800 -0.209 0.000 2.352 155 G HA2 0.451 4.409 3.960 -0.003 0.000 0.303 155 G HA3 0.451 4.409 3.960 -0.003 0.000 0.303 155 G C -0.486 174.065 174.900 -0.581 0.000 1.593 155 G CA -0.127 44.707 45.100 -0.444 0.000 0.963 155 G HN 1.013 nan 8.290 nan 0.000 0.685 156 G N -1.184 107.305 108.800 -0.519 0.000 3.393 156 G HA2 0.465 4.423 3.960 -0.003 0.000 0.676 156 G HA3 0.465 4.423 3.960 -0.003 0.000 0.676 156 G C 1.078 175.852 174.900 -0.210 0.000 1.224 156 G CA 0.801 45.729 45.100 -0.287 0.000 1.109 156 G HN 2.143 nan 8.290 nan 0.000 0.519 157 G N 0.926 109.739 108.800 0.022 0.000 2.479 157 G HA2 0.054 4.012 3.960 -0.003 0.000 0.220 157 G HA3 0.054 4.012 3.960 -0.003 0.000 0.220 157 G C 2.043 177.012 174.900 0.116 0.000 1.115 157 G CA 2.091 47.291 45.100 0.167 0.000 0.757 157 G HN 1.965 nan 8.290 nan 0.000 0.560 158 S N -0.510 115.204 115.700 0.023 0.000 2.458 158 S HA 0.076 4.544 4.470 -0.003 0.000 0.223 158 S C 2.079 176.682 174.600 0.004 0.000 1.019 158 S CA 0.859 59.070 58.200 0.019 0.000 0.937 158 S CB 0.151 63.348 63.200 -0.006 0.000 0.788 158 S HN 0.065 nan 8.310 nan 0.000 0.511 159 V N 0.584 120.455 119.914 -0.072 0.000 2.951 159 V HA 0.031 4.149 4.120 -0.003 0.000 0.255 159 V C 1.910 178.013 176.094 0.015 0.000 1.088 159 V CA 1.063 63.309 62.300 -0.091 0.000 1.109 159 V CB -1.016 30.693 31.823 -0.189 0.000 0.724 159 V HN 0.442 nan 8.190 nan 0.000 0.471 160 Y N 0.640 121.022 120.300 0.138 0.000 2.314 160 Y HA 0.142 4.691 4.550 -0.003 0.000 0.294 160 Y C 2.509 178.493 175.900 0.140 0.000 1.119 160 Y CA 0.477 58.706 58.100 0.216 0.000 1.179 160 Y CB -1.007 37.658 38.460 0.342 0.000 1.025 160 Y HN 0.176 nan 8.280 nan 0.000 0.541 161 A N -0.020 122.949 122.820 0.247 0.000 1.902 161 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 161 A C 2.170 179.816 177.584 0.103 0.000 1.181 161 A CA 1.862 53.980 52.037 0.134 0.000 0.623 161 A CB -0.610 18.450 19.000 0.100 0.000 0.818 161 A HN 0.483 nan 8.150 nan 0.000 0.443 162 E N -0.428 119.828 120.200 0.094 0.000 2.152 162 E HA -0.026 4.322 4.350 -0.003 0.000 0.192 162 E C 2.114 178.777 176.600 0.104 0.000 0.983 162 E CA 0.709 57.149 56.400 0.066 0.000 0.818 162 E CB -0.172 29.540 29.700 0.021 0.000 0.758 162 E HN 0.565 nan 8.360 nan 0.000 0.467 163 A N 0.805 123.731 122.820 0.176 0.000 1.898 163 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 163 A C 1.799 179.548 177.584 0.275 0.000 1.181 163 A CA 0.802 53.034 52.037 0.325 0.000 0.620 163 A CB -0.362 18.937 19.000 0.499 0.000 0.819 163 A HN 0.256 nan 8.150 nan 0.000 0.442 164 L N 0.298 121.615 121.223 0.156 0.000 2.779 164 L HA 0.181 4.519 4.340 -0.003 0.000 0.239 164 L C 0.601 177.494 176.870 0.039 0.000 1.245 164 L CA -0.160 54.706 54.840 0.043 0.000 1.064 164 L CB -0.664 41.337 42.059 -0.098 0.000 1.350 164 L HN 0.525 nan 8.230 nan 0.000 0.455 165 R N -1.603 118.936 120.500 0.064 0.000 2.707 165 R HA 0.618 4.955 4.340 -0.003 0.000 0.272 165 R C -3.166 173.146 176.300 0.021 0.000 1.011 165 R CA -1.856 54.264 56.100 0.035 0.000 0.893 165 R CB 1.111 31.434 30.300 0.038 0.000 1.233 165 R HN -0.284 nan 8.270 nan 0.000 0.464 166 P HA 0.138 nan 4.420 nan 0.000 0.271 166 P C -1.855 175.482 177.300 0.062 0.000 1.218 166 P CA -1.221 61.880 63.100 0.001 0.000 0.780 166 P CB 0.658 32.382 31.700 0.041 0.000 0.901 167 P HA -0.086 nan 4.420 nan 0.000 0.217 167 P C 0.737 178.129 177.300 0.155 0.000 1.154 167 P CA 1.040 64.225 63.100 0.142 0.000 0.841 167 P CB -0.323 31.450 31.700 0.122 0.000 0.788 168 C N 0.132 119.510 119.300 0.130 0.000 2.396 168 C HA -0.102 4.356 4.460 -0.003 0.000 0.277 168 C C 2.932 178.137 174.990 0.359 0.000 1.231 168 C CA 0.779 59.921 59.018 0.206 0.000 1.775 168 C CB -1.960 25.845 27.740 0.108 0.000 2.036 168 C HN 0.134 nan 8.230 nan 0.000 0.484 169 V N 0.332 120.371 119.914 0.210 0.000 2.720 169 V HA -0.187 3.931 4.120 -0.003 0.000 0.256 169 V C 2.326 178.528 176.094 0.180 0.000 1.082 169 V CA 1.866 64.285 62.300 0.199 0.000 1.101 169 V CB -0.778 31.102 31.823 0.096 0.000 0.693 169 V HN 0.626 nan 8.190 nan 0.000 0.479 170 H N -0.793 118.425 119.070 0.246 0.000 2.559 170 H HA 0.117 4.671 4.556 -0.004 0.000 0.273 170 H C 1.596 177.058 175.328 0.223 0.000 1.000 170 H CA 0.966 57.132 56.048 0.196 0.000 1.195 170 H CB 0.184 30.041 29.762 0.159 0.000 1.368 170 H HN 0.398 nan 8.280 nan 0.000 0.592 171 L N 0.534 121.978 121.223 0.369 0.000 2.808 171 L HA 0.121 4.459 4.340 -0.003 0.000 0.246 171 L C 0.015 176.966 176.870 0.133 0.000 1.153 171 L CA -0.236 54.804 54.840 0.333 0.000 0.956 171 L CB 0.658 42.928 42.059 0.352 0.000 1.270 171 L HN -0.030 nan 8.230 nan 0.000 0.528 172 L N 0.597 121.806 121.223 -0.023 0.000 2.295 172 L HA 0.168 4.506 4.340 -0.003 0.000 0.288 172 L C 1.241 178.094 176.870 -0.027 0.000 1.079 172 L CA 0.589 55.161 54.840 -0.447 0.000 0.830 172 L CB 0.589 42.515 42.059 -0.221 0.000 1.200 172 L HN 0.125 nan 8.230 nan 0.000 0.438 173 Q N 4.303 124.046 119.800 -0.095 0.000 2.212 173 Q HA 0.314 4.652 4.340 -0.003 0.000 0.199 173 Q C 0.152 176.204 176.000 0.086 0.000 0.950 173 Q CA 0.918 56.744 55.803 0.038 0.000 0.863 173 Q CB 0.314 29.075 28.738 0.037 0.000 0.944 173 Q HN 0.748 nan 8.270 nan 0.000 0.465 174 A N 0.293 123.159 122.820 0.076 0.000 2.605 174 A HA 0.634 4.952 4.320 -0.003 0.000 0.294 174 A C -1.480 176.125 177.584 0.036 0.000 1.062 174 A CA -0.672 51.398 52.037 0.056 0.000 0.682 174 A CB 1.068 20.032 19.000 -0.061 0.000 1.278 174 A HN 0.126 nan 8.150 nan 0.000 0.410 175 I N 1.742 122.276 120.570 -0.061 0.000 2.411 175 I HA 0.329 4.497 4.170 -0.003 0.000 0.284 175 I C -1.498 174.591 176.117 -0.046 0.000 1.012 175 I CA -0.366 60.936 61.300 0.003 0.000 1.119 175 I CB 1.339 39.301 38.000 -0.062 0.000 1.261 175 I HN 0.610 nan 8.210 nan 0.000 0.448 176 Y N 5.839 126.229 120.300 0.151 0.000 2.434 176 Y HA 0.454 5.002 4.550 -0.003 0.000 0.341 176 Y C 0.326 176.288 175.900 0.104 0.000 0.965 176 Y CA -0.582 57.636 58.100 0.197 0.000 1.205 176 Y CB 0.778 39.454 38.460 0.360 0.000 1.121 176 Y HN 0.463 nan 8.280 nan 0.000 0.507 177 R N 1.889 122.475 120.500 0.143 0.000 2.437 177 R HA 0.583 4.921 4.340 -0.003 0.000 0.310 177 R C -1.197 175.083 176.300 -0.033 0.000 0.955 177 R CA -0.415 55.679 56.100 -0.010 0.000 0.851 177 R CB 1.046 31.309 30.300 -0.060 0.000 1.161 177 R HN 0.550 nan 8.270 nan 0.000 0.446 178 T N 3.105 117.597 114.554 -0.104 0.000 2.771 178 T HA 0.277 4.625 4.350 -0.003 0.000 0.281 178 T C -0.571 173.893 174.700 -0.392 0.000 0.982 178 T CA -0.281 61.660 62.100 -0.265 0.000 0.978 178 T CB 1.628 70.391 68.868 -0.176 0.000 0.930 178 T HN 0.485 nan 8.240 nan 0.000 0.447 179 T N 4.077 118.223 114.554 -0.680 0.000 2.771 179 T HA 0.585 4.933 4.350 -0.003 0.000 0.281 179 T C -0.136 174.199 174.700 -0.609 0.000 0.982 179 T CA -0.448 61.235 62.100 -0.694 0.000 0.978 179 T CB 0.345 68.603 68.868 -1.018 0.000 0.930 179 T HN 0.424 nan 8.240 nan 0.000 0.447 180 I N 2.852 123.126 120.570 -0.494 0.000 2.410 180 I HA 0.390 4.558 4.170 -0.003 0.000 0.286 180 I C 0.484 176.356 176.117 -0.410 0.000 1.009 180 I CA -0.830 60.207 61.300 -0.439 0.000 1.111 180 I CB 1.755 39.405 38.000 -0.583 0.000 1.262 180 I HN 0.368 nan 8.210 nan 0.000 0.443 181 R N 5.781 126.147 120.500 -0.223 0.000 2.459 181 R HA 0.418 4.756 4.340 -0.003 0.000 0.301 181 R C 0.053 176.258 176.300 -0.159 0.000 1.286 181 R CA 0.121 56.130 56.100 -0.151 0.000 1.046 181 R CB 0.151 30.414 30.300 -0.062 0.000 1.071 181 R HN 0.834 nan 8.270 nan 0.000 0.512 182 A N 2.091 124.770 122.820 -0.236 0.000 3.369 182 A HA 0.454 4.772 4.320 -0.003 0.000 0.186 182 A C -0.266 177.325 177.584 0.011 0.000 1.849 182 A CA -0.420 51.531 52.037 -0.143 0.000 0.881 182 A CB 0.797 19.622 19.000 -0.293 0.000 1.850 182 A HN 0.552 nan 8.150 nan 0.000 0.656 183 S N 1.384 117.154 115.700 0.117 0.000 2.235 183 S HA 0.240 4.707 4.470 -0.003 0.000 0.152 183 S C -0.828 173.882 174.600 0.182 0.000 1.649 183 S CA -0.382 57.893 58.200 0.125 0.000 1.277 183 S CB -0.002 63.257 63.200 0.099 0.000 1.299 183 S HN 0.726 nan 8.310 nan 0.000 0.388 184 E N 0.872 121.204 120.200 0.220 0.000 3.112 184 E HA -0.187 4.161 4.350 -0.003 0.000 0.342 184 E C -0.672 176.032 176.600 0.173 0.000 0.709 184 E CA 0.696 57.247 56.400 0.251 0.000 1.194 184 E CB -0.116 29.658 29.700 0.123 0.000 0.768 184 E HN 0.339 nan 8.360 nan 0.000 0.475 185 S N 2.646 118.439 115.700 0.155 0.000 2.667 185 S HA 0.388 4.856 4.470 -0.003 0.000 0.292 185 S C -0.078 174.513 174.600 -0.014 0.000 1.108 185 S CA -0.626 57.592 58.200 0.030 0.000 0.992 185 S CB 1.226 64.390 63.200 -0.060 0.000 1.269 185 S HN 0.628 nan 8.310 nan 0.000 0.528 186 S N 1.008 116.678 115.700 -0.051 0.000 2.560 186 S HA 0.206 4.674 4.470 -0.003 0.000 0.276 186 S C 0.812 175.372 174.600 -0.066 0.000 1.350 186 S CA 0.136 58.305 58.200 -0.052 0.000 1.024 186 S CB -0.872 62.291 63.200 -0.062 0.000 0.864 186 S HN 1.111 nan 8.310 nan 0.000 0.536 187 C N 0.749 120.022 119.300 -0.046 0.000 0.168 187 C HA -0.053 4.405 4.460 -0.003 0.000 0.017 187 C C 0.145 175.089 174.990 -0.076 0.000 0.171 187 C CA -0.650 58.337 59.018 -0.051 0.000 0.499 187 C CB -2.246 25.453 27.740 -0.067 0.000 3.212 187 C HN 1.364 nan 8.230 nan 0.000 1.118 188 S N -1.235 114.399 115.700 -0.110 0.000 2.592 188 S HA 0.698 5.166 4.470 -0.003 0.000 0.275 188 S C -1.299 173.082 174.600 -0.365 0.000 1.169 188 S CA -0.223 57.813 58.200 -0.273 0.000 0.958 188 S CB 1.468 64.647 63.200 -0.035 0.000 1.095 188 S HN 2.151 nan 8.310 nan 0.000 0.471 189 V N 3.026 122.561 119.914 -0.632 0.000 2.555 189 V HA 0.432 4.550 4.120 -0.003 0.000 0.283 189 V C -1.426 174.402 176.094 -0.444 0.000 1.020 189 V CA -0.561 61.524 62.300 -0.358 0.000 0.883 189 V CB 0.472 32.217 31.823 -0.129 0.000 1.030 189 V HN 0.872 nan 8.190 nan 0.000 0.448 190 F N 3.973 123.998 119.950 0.125 0.000 2.394 190 F HA 0.589 5.114 4.527 -0.003 0.000 0.340 190 F C -0.040 175.850 175.800 0.149 0.000 1.105 190 F CA -0.659 57.426 58.000 0.142 0.000 1.124 190 F CB 1.105 40.167 39.000 0.102 0.000 1.145 190 F HN 0.451 nan 8.300 nan 0.000 0.505 191 F N 4.105 124.155 119.950 0.165 0.000 2.411 191 F HA 0.638 5.163 4.527 -0.003 0.000 0.350 191 F C -0.276 175.550 175.800 0.042 0.000 1.114 191 F CA -0.515 57.505 58.000 0.033 0.000 1.135 191 F CB 0.574 39.516 39.000 -0.097 0.000 1.120 191 F HN 0.375 nan 8.300 nan 0.000 0.495 192 R N 4.555 124.682 120.500 -0.622 0.000 2.533 192 R HA 0.495 4.833 4.340 -0.003 0.000 0.288 192 R C -2.042 173.897 176.300 -0.601 0.000 1.039 192 R CA -0.732 55.112 56.100 -0.426 0.000 0.909 192 R CB 1.499 31.700 30.300 -0.165 0.000 1.195 192 R HN 0.454 nan 8.270 nan 0.000 0.438 193 V N 6.968 126.603 119.914 -0.464 0.000 2.405 193 V HA 0.315 4.433 4.120 -0.003 0.000 0.264 193 V C -1.829 174.124 176.094 -0.234 0.000 1.048 193 V CA -1.615 60.413 62.300 -0.454 0.000 0.966 193 V CB 0.912 32.530 31.823 -0.342 0.000 1.015 193 V HN 0.747 nan 8.190 nan 0.000 0.477 194 P HA -0.057 nan 4.420 nan 0.000 0.261 194 P C 0.063 177.427 177.300 0.106 0.000 1.165 194 P CA 0.419 63.520 63.100 0.001 0.000 0.759 194 P CB 0.437 32.191 31.700 0.089 0.000 0.772 195 E N 2.384 122.625 120.200 0.068 0.000 2.373 195 E HA 0.123 4.471 4.350 -0.003 0.000 0.267 195 E C 0.019 176.679 176.600 0.100 0.000 1.032 195 E CA -0.422 56.026 56.400 0.079 0.000 0.889 195 E CB 0.503 30.227 29.700 0.039 0.000 0.984 195 E HN 0.328 nan 8.360 nan 0.000 0.425 196 S N 2.285 118.043 115.700 0.096 0.000 2.558 196 S HA 0.178 4.646 4.470 -0.003 0.000 0.287 196 S C 1.157 175.783 174.600 0.042 0.000 1.321 196 S CA 0.964 59.204 58.200 0.066 0.000 1.048 196 S CB 0.172 63.398 63.200 0.044 0.000 0.844 196 S HN 0.869 nan 8.310 nan 0.000 0.512 197 G N 2.630 111.448 108.800 0.031 0.000 2.270 197 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.268 197 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.268 197 G C 0.433 175.350 174.900 0.029 0.000 0.982 197 G CA 1.163 46.277 45.100 0.023 0.000 0.628 197 G HN 1.481 nan 8.290 nan 0.000 0.544 198 T N -2.151 112.426 114.554 0.039 0.000 2.788 198 T HA 0.559 4.907 4.350 -0.003 0.000 0.287 198 T C 1.140 175.865 174.700 0.042 0.000 1.007 198 T CA 0.624 62.746 62.100 0.036 0.000 1.005 198 T CB 1.439 70.329 68.868 0.037 0.000 1.012 198 T HN 0.303 nan 8.240 nan 0.000 0.530 199 E N 0.605 120.827 120.200 0.037 0.000 2.107 199 E HA -0.028 4.320 4.350 -0.003 0.000 0.191 199 E C 2.421 179.050 176.600 0.048 0.000 0.982 199 E CA 0.929 57.354 56.400 0.041 0.000 0.809 199 E CB -0.344 29.376 29.700 0.033 0.000 0.756 199 E HN 0.814 nan 8.360 nan 0.000 0.459 200 A N 1.272 124.118 122.820 0.044 0.000 2.067 200 A HA -0.026 4.292 4.320 -0.003 0.000 0.219 200 A C 2.261 179.886 177.584 0.068 0.000 1.158 200 A CA 1.311 53.375 52.037 0.045 0.000 0.661 200 A CB -0.319 18.699 19.000 0.029 0.000 0.801 200 A HN 0.259 nan 8.150 nan 0.000 0.452 201 A N -1.122 121.751 122.820 0.088 0.000 2.206 201 A HA 0.419 4.737 4.320 -0.003 0.000 0.211 201 A C 1.601 179.254 177.584 0.115 0.000 1.158 201 A CA 1.149 53.271 52.037 0.141 0.000 0.761 201 A CB -0.966 18.118 19.000 0.139 0.000 0.801 201 A HN 1.909 nan 8.150 nan 0.000 0.473 202 A N -2.050 120.824 122.820 0.090 0.000 2.624 202 A HA 0.095 4.413 4.320 -0.003 0.000 0.302 202 A C 1.960 179.633 177.584 0.147 0.000 1.504 202 A CA 1.509 53.613 52.037 0.112 0.000 0.804 202 A CB -1.924 17.134 19.000 0.096 0.000 1.020 202 A HN 2.498 nan 8.150 nan 0.000 0.444 203 G N -2.610 106.243 108.800 0.088 0.000 2.199 203 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.254 203 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.254 203 G C 0.145 175.047 174.900 0.003 0.000 0.982 203 G CA 0.311 45.444 45.100 0.055 0.000 0.632 203 G HN 1.385 nan 8.290 nan 0.000 0.529 204 I N 1.588 122.147 120.570 -0.019 0.000 2.342 204 I HA 0.319 4.487 4.170 -0.003 0.000 0.291 204 I C 0.158 176.093 176.117 -0.303 0.000 1.010 204 I CA -0.420 60.748 61.300 -0.219 0.000 1.308 204 I CB 1.144 38.962 38.000 -0.304 0.000 1.400 204 I HN 0.108 nan 8.210 nan 0.000 0.488 205 E N 6.151 126.140 120.200 -0.352 0.000 2.014 205 E HA 0.171 4.519 4.350 -0.003 0.000 0.275 205 E C -1.493 174.914 176.600 -0.321 0.000 0.997 205 E CA -0.493 55.771 56.400 -0.226 0.000 0.804 205 E CB 0.646 30.266 29.700 -0.133 0.000 1.090 205 E HN 0.391 nan 8.360 nan 0.000 0.401 206 W N 3.166 124.464 121.300 -0.003 0.000 2.287 206 W HA 0.134 4.792 4.660 -0.004 0.000 0.313 206 W C 0.566 177.083 176.519 -0.003 0.000 1.267 206 W CA -0.247 57.095 57.345 -0.005 0.000 1.201 206 W CB 0.690 30.147 29.460 -0.004 0.000 1.196 206 W HN 0.416 nan 8.180 nan 0.000 0.536 207 Q N 1.769 121.688 119.800 0.198 0.000 2.416 207 Q HA 0.608 4.946 4.340 -0.003 0.000 0.281 207 Q C -0.827 175.244 176.000 0.118 0.000 1.067 207 Q CA -1.392 54.481 55.803 0.117 0.000 0.809 207 Q CB 1.862 30.627 28.738 0.044 0.000 1.418 207 Q HN 0.443 nan 8.270 nan 0.000 0.411 208 R N 0.602 121.155 120.500 0.088 0.000 2.490 208 R HA 0.073 4.411 4.340 -0.003 0.000 0.280 208 R C 0.472 176.810 176.300 0.063 0.000 1.077 208 R CA 0.168 56.313 56.100 0.076 0.000 1.065 208 R CB 0.828 31.167 30.300 0.065 0.000 1.003 208 R HN 0.870 nan 8.270 nan 0.000 0.470 209 E N 0.669 120.906 120.200 0.062 0.000 2.256 209 E HA 0.001 4.349 4.350 -0.003 0.000 0.198 209 E C -0.397 176.246 176.600 0.072 0.000 0.908 209 E CA 0.580 57.023 56.400 0.072 0.000 0.915 209 E CB 0.713 30.457 29.700 0.073 0.000 0.890 209 E HN 0.671 nan 8.360 nan 0.000 0.484 210 T N -1.103 113.492 114.554 0.068 0.000 2.916 210 T HA 0.602 4.950 4.350 -0.003 0.000 0.305 210 T C -0.752 174.000 174.700 0.086 0.000 1.119 210 T CA -0.858 61.286 62.100 0.074 0.000 1.008 210 T CB 1.869 70.787 68.868 0.084 0.000 1.129 210 T HN 0.143 nan 8.240 nan 0.000 0.480 211 I N 2.330 122.951 120.570 0.085 0.000 2.627 211 I HA 0.487 4.655 4.170 -0.003 0.000 0.288 211 I C -0.026 176.147 176.117 0.093 0.000 1.202 211 I CA -0.505 60.859 61.300 0.107 0.000 1.050 211 I CB 1.987 40.028 38.000 0.067 0.000 1.264 211 I HN 1.088 nan 8.210 nan 0.000 0.429 212 S N 5.153 120.944 115.700 0.152 0.000 2.600 212 S HA 0.324 4.792 4.470 -0.003 0.000 0.265 212 S C 0.072 174.687 174.600 0.024 0.000 1.325 212 S CA -0.452 57.822 58.200 0.123 0.000 1.002 212 S CB 0.912 64.252 63.200 0.233 0.000 0.921 212 S HN 0.719 nan 8.310 nan 0.000 0.554 213 E N 0.465 120.661 120.200 -0.008 0.000 2.392 213 E HA 0.067 4.415 4.350 -0.003 0.000 0.259 213 E C 0.075 176.612 176.600 -0.106 0.000 1.108 213 E CA -0.284 56.078 56.400 -0.064 0.000 0.916 213 E CB 0.430 30.099 29.700 -0.051 0.000 0.989 213 E HN 0.730 nan 8.360 nan 0.000 0.432 214 E N 2.348 122.462 120.200 -0.144 0.000 2.415 214 E HA 0.006 4.354 4.350 -0.003 0.000 0.260 214 E C -0.904 175.567 176.600 -0.215 0.000 1.016 214 E CA 0.026 56.328 56.400 -0.163 0.000 0.924 214 E CB 0.352 29.963 29.700 -0.148 0.000 0.961 214 E HN 0.283 nan 8.360 nan 0.000 0.459 215 L N 3.412 124.391 121.223 -0.407 0.000 2.334 215 L HA 0.414 4.752 4.340 -0.003 0.000 0.272 215 L C 0.082 176.690 176.870 -0.437 0.000 1.020 215 L CA -0.841 53.678 54.840 -0.535 0.000 0.812 215 L CB 2.076 43.539 42.059 -0.993 0.000 1.264 215 L HN 0.489 nan 8.230 nan 0.000 0.439 216 T N 0.289 114.743 114.554 -0.165 0.000 2.797 216 T HA 0.240 4.588 4.350 -0.003 0.000 0.279 216 T C -0.092 174.727 174.700 0.199 0.000 0.991 216 T CA -0.387 61.725 62.100 0.020 0.000 0.979 216 T CB 1.760 70.635 68.868 0.012 0.000 0.943 216 T HN 0.573 nan 8.240 nan 0.000 0.444 217 S N 1.139 117.004 115.700 0.274 0.000 2.600 217 S HA 0.470 4.938 4.470 -0.003 0.000 0.265 217 S C 1.205 175.877 174.600 0.119 0.000 1.325 217 S CA -0.243 58.096 58.200 0.232 0.000 1.002 217 S CB 0.397 63.657 63.200 0.101 0.000 0.921 217 S HN 0.831 nan 8.310 nan 0.000 0.554 218 A N 2.285 125.158 122.820 0.088 0.000 2.348 218 A HA 0.191 4.508 4.320 -0.003 0.000 0.224 218 A C 1.107 178.715 177.584 0.040 0.000 1.227 218 A CA 0.104 52.178 52.037 0.061 0.000 0.885 218 A CB -0.866 18.170 19.000 0.061 0.000 0.933 218 A HN 0.964 nan 8.150 nan 0.000 0.506 219 N N 0.030 118.748 118.700 0.031 0.000 2.586 219 N HA 0.157 4.895 4.740 -0.003 0.000 0.206 219 N C 1.024 176.548 175.510 0.023 0.000 1.377 219 N CA 0.411 53.473 53.050 0.021 0.000 0.871 219 N CB -0.288 38.205 38.487 0.009 0.000 1.107 219 N HN 0.385 nan 8.380 nan 0.000 0.462 220 G N 0.972 109.788 108.800 0.027 0.000 2.244 220 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.274 220 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.274 220 G C 0.499 175.413 174.900 0.023 0.000 1.002 220 G CA 0.540 45.654 45.100 0.024 0.000 0.740 220 G HN 0.622 nan 8.290 nan 0.000 0.516 221 N N 0.314 119.030 118.700 0.026 0.000 2.143 221 N HA 0.104 4.842 4.740 -0.003 0.000 0.222 221 N C 0.378 175.904 175.510 0.028 0.000 1.264 221 N CA 0.485 53.549 53.050 0.025 0.000 0.897 221 N CB 0.377 38.879 38.487 0.025 0.000 1.092 221 N HN 0.663 nan 8.380 nan 0.000 0.516 222 E N 0.892 121.113 120.200 0.034 0.000 2.228 222 E HA -0.150 4.198 4.350 -0.003 0.000 0.213 222 E C -0.839 175.788 176.600 0.046 0.000 1.282 222 E CA 0.439 56.863 56.400 0.041 0.000 0.707 222 E CB -1.954 27.763 29.700 0.027 0.000 1.150 222 E HN 0.144 nan 8.360 nan 0.000 0.362 223 T N 1.925 116.516 114.554 0.060 0.000 2.814 223 T HA 0.110 4.458 4.350 -0.003 0.000 0.297 223 T C 0.457 175.234 174.700 0.128 0.000 0.956 223 T CA -0.392 61.745 62.100 0.061 0.000 1.123 223 T CB 0.723 69.609 68.868 0.029 0.000 0.902 223 T HN 0.022 nan 8.240 nan 0.000 0.528 224 K N 4.168 124.606 120.400 0.063 0.000 2.297 224 K HA 0.320 4.638 4.320 -0.003 0.000 0.286 224 K C -0.460 176.174 176.600 0.055 0.000 1.053 224 K CA -0.289 56.016 56.287 0.031 0.000 0.940 224 K CB 0.627 33.123 32.500 -0.007 0.000 1.019 224 K HN 0.795 nan 8.250 nan 0.000 0.475 225 Y N 0.645 120.868 120.300 -0.127 0.000 2.597 225 Y HA 0.636 5.184 4.550 -0.003 0.000 0.340 225 Y C -1.088 174.674 175.900 -0.230 0.000 1.097 225 Y CA -1.616 56.323 58.100 -0.269 0.000 1.037 225 Y CB 1.170 39.400 38.460 -0.384 0.000 1.305 225 Y HN 0.573 nan 8.280 nan 0.000 0.463 226 Y N -0.514 119.525 120.300 -0.434 0.000 2.644 226 Y HA 0.838 5.387 4.550 -0.003 0.000 0.338 226 Y C -2.115 173.477 175.900 -0.514 0.000 1.119 226 Y CA -2.467 55.345 58.100 -0.479 0.000 1.060 226 Y CB 1.474 39.776 38.460 -0.263 0.000 1.294 226 Y HN 0.595 nan 8.280 nan 0.000 0.472 227 F N 0.430 120.419 119.950 0.064 0.000 2.556 227 F HA 0.674 5.199 4.527 -0.004 0.000 0.327 227 F C -0.454 175.373 175.800 0.045 0.000 1.059 227 F CA -0.819 57.145 58.000 -0.060 0.000 0.953 227 F CB 2.286 41.182 39.000 -0.174 0.000 1.227 227 F HN 0.494 nan 8.300 nan 0.000 0.478 228 E N 1.172 121.509 120.200 0.229 0.000 2.321 228 E HA 0.248 4.596 4.350 -0.003 0.000 0.278 228 E C -1.453 175.205 176.600 0.096 0.000 0.902 228 E CA -1.121 55.373 56.400 0.158 0.000 0.758 228 E CB 2.922 32.708 29.700 0.144 0.000 1.213 228 E HN 0.334 nan 8.360 nan 0.000 0.426 229 K N 4.164 124.586 120.400 0.037 0.000 2.483 229 K HA 0.403 4.721 4.320 -0.003 0.000 0.256 229 K C -1.335 175.232 176.600 -0.055 0.000 0.961 229 K CA -0.442 55.776 56.287 -0.114 0.000 0.873 229 K CB 0.646 33.069 32.500 -0.129 0.000 1.107 229 K HN 0.471 nan 8.250 nan 0.000 0.432 230 L N 6.612 127.807 121.223 -0.046 0.000 2.295 230 L HA 0.580 4.918 4.340 -0.003 0.000 0.285 230 L C 0.099 177.084 176.870 0.192 0.000 1.035 230 L CA -0.976 53.926 54.840 0.102 0.000 0.806 230 L CB 1.116 43.254 42.059 0.132 0.000 1.214 230 L HN 0.538 nan 8.230 nan 0.000 0.426 231 I N 0.519 121.230 120.570 0.235 0.000 2.785 231 I HA 0.634 4.802 4.170 -0.003 0.000 0.302 231 I C -2.668 173.453 176.117 0.006 0.000 1.069 231 I CA -2.561 58.842 61.300 0.171 0.000 1.045 231 I CB 2.468 40.488 38.000 0.033 0.000 1.236 231 I HN 0.293 nan 8.210 nan 0.000 0.429 232 P HA 0.187 nan 4.420 nan 0.000 0.287 232 P C -0.665 176.425 177.300 -0.349 0.000 1.294 232 P CA -0.280 62.407 63.100 -0.688 0.000 0.776 232 P CB 1.003 32.236 31.700 -0.778 0.000 0.889 233 R N 3.886 124.207 120.500 -0.299 0.000 2.638 233 R HA -0.065 4.273 4.340 -0.003 0.000 0.268 233 R C 0.291 176.476 176.300 -0.191 0.000 1.006 233 R CA 0.426 56.415 56.100 -0.185 0.000 1.088 233 R CB -0.236 29.978 30.300 -0.143 0.000 0.950 233 R HN 0.496 nan 8.270 nan 0.000 0.419 234 N N 3.080 121.676 118.700 -0.172 0.000 3.112 234 N HA 0.059 4.797 4.740 -0.003 0.000 0.270 234 N C 0.336 175.769 175.510 -0.129 0.000 1.385 234 N CA -0.663 52.261 53.050 -0.210 0.000 0.986 234 N CB 0.364 38.633 38.487 -0.363 0.000 1.261 234 N HN 0.502 nan 8.380 nan 0.000 0.495 235 R N 0.889 121.334 120.500 -0.091 0.000 2.204 235 R HA -0.220 4.118 4.340 -0.003 0.000 0.253 235 R C 0.975 177.254 176.300 -0.035 0.000 1.172 235 R CA 1.365 57.429 56.100 -0.059 0.000 0.994 235 R CB -0.173 30.091 30.300 -0.061 0.000 0.874 235 R HN 0.697 nan 8.270 nan 0.000 0.462 236 E N 0.134 120.335 120.200 0.003 0.000 2.016 236 E HA -0.171 4.177 4.350 -0.003 0.000 0.190 236 E C 1.906 178.632 176.600 0.210 0.000 0.985 236 E CA 0.818 57.264 56.400 0.078 0.000 0.802 236 E CB -0.123 29.788 29.700 0.351 0.000 0.762 236 E HN 0.387 nan 8.360 nan 0.000 0.448 237 E N 1.091 121.423 120.200 0.219 0.000 2.209 237 E HA -0.227 4.121 4.350 -0.003 0.000 0.196 237 E C 1.503 178.237 176.600 0.223 0.000 0.993 237 E CA 1.060 57.630 56.400 0.283 0.000 0.819 237 E CB 0.103 29.840 29.700 0.061 0.000 0.745 237 E HN 0.256 nan 8.360 nan 0.000 0.477 238 E N -0.048 120.212 120.200 0.100 0.000 2.347 238 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 238 E C 2.009 178.645 176.600 0.060 0.000 1.008 238 E CA 0.521 56.959 56.400 0.063 0.000 0.852 238 E CB 0.039 29.742 29.700 0.005 0.000 0.783 238 E HN 0.444 nan 8.360 nan 0.000 0.505 239 Q N -0.017 119.824 119.800 0.068 0.000 2.046 239 Q HA -0.193 4.145 4.340 -0.003 0.000 0.200 239 Q C 1.891 177.944 176.000 0.089 0.000 0.975 239 Q CA 1.437 57.255 55.803 0.024 0.000 0.836 239 Q CB -0.244 28.458 28.738 -0.060 0.000 0.896 239 Q HN 0.374 nan 8.270 nan 0.000 0.428 240 Y N 0.891 121.246 120.300 0.093 0.000 2.293 240 Y HA -0.117 4.431 4.550 -0.003 0.000 0.291 240 Y C 1.613 177.554 175.900 0.068 0.000 1.137 240 Y CA 1.013 59.183 58.100 0.116 0.000 1.202 240 Y CB 0.094 38.685 38.460 0.218 0.000 0.990 240 Y HN -0.004 nan 8.280 nan 0.000 0.537 241 L N -1.405 119.869 121.223 0.085 0.000 2.127 241 L HA -0.122 4.216 4.340 -0.003 0.000 0.203 241 L C 2.476 179.296 176.870 -0.084 0.000 1.080 241 L CA 1.110 55.938 54.840 -0.019 0.000 0.768 241 L CB -0.666 41.438 42.059 0.074 0.000 0.924 241 L HN 0.034 nan 8.230 nan 0.000 0.444 242 S N 0.271 115.941 115.700 -0.050 0.000 2.419 242 S HA -0.146 4.322 4.470 -0.003 0.000 0.233 242 S C 1.778 176.324 174.600 -0.090 0.000 1.016 242 S CA 1.099 59.264 58.200 -0.059 0.000 0.974 242 S CB -0.174 62.999 63.200 -0.044 0.000 0.786 242 S HN 0.234 nan 8.310 nan 0.000 0.492 243 L N 1.379 122.525 121.223 -0.128 0.000 2.068 243 L HA 0.089 4.427 4.340 -0.003 0.000 0.204 243 L C 2.119 178.877 176.870 -0.186 0.000 1.076 243 L CA 1.502 56.250 54.840 -0.153 0.000 0.753 243 L CB -0.750 41.207 42.059 -0.169 0.000 0.910 243 L HN 0.097 nan 8.230 nan 0.000 0.439 244 V N 0.201 119.946 119.914 -0.280 0.000 2.407 244 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 244 V C 2.321 178.339 176.094 -0.127 0.000 1.055 244 V CA 1.975 64.133 62.300 -0.236 0.000 1.049 244 V CB -0.789 30.858 31.823 -0.293 0.000 0.662 244 V HN 0.580 nan 8.190 nan 0.000 0.455 245 D N -0.037 120.296 120.400 -0.112 0.000 2.097 245 D HA -0.214 4.424 4.640 -0.003 0.000 0.195 245 D C 2.368 178.634 176.300 -0.058 0.000 0.989 245 D CA 1.519 55.477 54.000 -0.069 0.000 0.827 245 D CB -0.155 40.609 40.800 -0.059 0.000 0.966 245 D HN 0.241 nan 8.370 nan 0.000 0.456 246 R N -0.251 120.210 120.500 -0.064 0.000 2.091 246 R HA -0.086 4.252 4.340 -0.003 0.000 0.238 246 R C 2.474 178.746 176.300 -0.047 0.000 1.136 246 R CA 1.259 57.328 56.100 -0.051 0.000 0.959 246 R CB -0.292 29.976 30.300 -0.055 0.000 0.856 246 R HN 0.294 nan 8.270 nan 0.000 0.437 247 I N 0.427 120.962 120.570 -0.059 0.000 2.113 247 I HA -0.328 3.840 4.170 -0.003 0.000 0.238 247 I C 2.244 178.339 176.117 -0.036 0.000 1.070 247 I CA 1.460 62.730 61.300 -0.049 0.000 1.332 247 I CB -0.266 37.695 38.000 -0.064 0.000 1.044 247 I HN 0.221 nan 8.210 nan 0.000 0.402 248 I N 0.215 120.764 120.570 -0.035 0.000 2.163 248 I HA -0.304 3.864 4.170 -0.003 0.000 0.243 248 I C 2.756 178.863 176.117 -0.017 0.000 1.085 248 I CA 1.493 62.782 61.300 -0.019 0.000 1.347 248 I CB -0.515 37.478 38.000 -0.011 0.000 1.044 248 I HN 0.192 nan 8.210 nan 0.000 0.408 249 R N 0.569 121.057 120.500 -0.021 0.000 2.066 249 R HA -0.139 4.199 4.340 -0.003 0.000 0.232 249 R C 1.760 178.051 176.300 -0.016 0.000 1.131 249 R CA 1.542 57.632 56.100 -0.018 0.000 0.955 249 R CB -0.023 30.265 30.300 -0.021 0.000 0.851 249 R HN 0.407 nan 8.270 nan 0.000 0.432 250 E N -0.994 119.195 120.200 -0.019 0.000 2.514 250 E HA 0.134 4.482 4.350 -0.003 0.000 0.215 250 E C 0.293 176.884 176.600 -0.016 0.000 0.946 250 E CA -0.212 56.179 56.400 -0.016 0.000 1.038 250 E CB 1.017 30.707 29.700 -0.017 0.000 1.069 250 E HN 0.264 nan 8.360 nan 0.000 0.503 251 G N 1.786 110.574 108.800 -0.020 0.000 2.460 251 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.230 251 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.230 251 G C 0.018 174.906 174.900 -0.020 0.000 1.248 251 G CA -0.281 44.807 45.100 -0.020 0.000 0.863 251 G HN 0.075 nan 8.290 nan 0.000 0.549 252 N N -0.012 118.677 118.700 -0.018 0.000 2.497 252 N HA 0.157 4.895 4.740 -0.003 0.000 0.271 252 N C 0.196 175.680 175.510 -0.044 0.000 1.142 252 N CA -0.221 52.816 53.050 -0.023 0.000 0.965 252 N CB 1.760 40.236 38.487 -0.018 0.000 1.077 252 N HN 0.181 nan 8.380 nan 0.000 0.462 253 V N 2.820 122.708 119.914 -0.043 0.000 2.498 253 V HA 0.315 4.433 4.120 -0.003 0.000 0.279 253 V C 0.459 176.492 176.094 -0.102 0.000 1.048 253 V CA -0.208 62.042 62.300 -0.083 0.000 0.967 253 V CB 0.633 32.433 31.823 -0.039 0.000 0.988 253 V HN 0.506 nan 8.190 nan 0.000 0.473 254 K N 3.144 123.414 120.400 -0.216 0.000 2.502 254 K HA 0.589 4.907 4.320 -0.003 0.000 0.257 254 K C -1.402 174.984 176.600 -0.358 0.000 0.938 254 K CA -0.913 55.267 56.287 -0.179 0.000 0.819 254 K CB 2.432 34.856 32.500 -0.127 0.000 1.333 254 K HN 0.711 nan 8.250 nan 0.000 0.434 255 H N 0.943 119.995 119.070 -0.030 0.000 2.589 255 H HA 0.198 4.751 4.556 -0.003 0.000 0.351 255 H C -0.561 174.759 175.328 -0.014 0.000 1.074 255 H CA -0.616 55.421 56.048 -0.018 0.000 1.203 255 H CB 1.837 31.595 29.762 -0.008 0.000 1.558 255 H HN 0.599 nan 8.280 nan 0.000 0.522 256 D N 1.072 121.528 120.400 0.093 0.000 2.314 256 D HA -0.011 4.627 4.640 -0.003 0.000 0.252 256 D C 1.610 177.951 176.300 0.069 0.000 1.295 256 D CA -0.102 53.935 54.000 0.062 0.000 0.995 256 D CB 1.254 42.091 40.800 0.063 0.000 1.125 256 D HN 0.656 nan 8.370 nan 0.000 0.537 257 R N -1.025 119.506 120.500 0.052 0.000 2.210 257 R HA 0.041 4.378 4.340 -0.003 0.000 0.203 257 R C 1.472 177.797 176.300 0.043 0.000 1.010 257 R CA 0.620 56.745 56.100 0.042 0.000 1.008 257 R CB -0.338 29.983 30.300 0.035 0.000 0.923 257 R HN 0.150 nan 8.270 nan 0.000 0.469 258 T N 0.077 114.662 114.554 0.053 0.000 3.067 258 T HA 0.151 4.499 4.350 -0.003 0.000 0.261 258 T C 1.222 175.955 174.700 0.055 0.000 1.110 258 T CA 0.999 63.130 62.100 0.051 0.000 1.113 258 T CB 0.377 69.279 68.868 0.057 0.000 0.917 258 T HN 0.644 nan 8.240 nan 0.000 0.499 259 G N 1.070 109.915 108.800 0.075 0.000 2.144 259 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 259 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 259 G C 0.111 175.102 174.900 0.150 0.000 0.988 259 G CA -0.254 44.903 45.100 0.096 0.000 0.659 259 G HN 0.481 nan 8.290 nan 0.000 0.522 260 V N 1.698 121.689 119.914 0.128 0.000 2.372 260 V HA 0.600 4.718 4.120 -0.003 0.000 0.261 260 V C 1.304 177.456 176.094 0.097 0.000 1.055 260 V CA 0.253 62.630 62.300 0.129 0.000 0.930 260 V CB 0.911 32.812 31.823 0.129 0.000 1.031 260 V HN 0.667 nan 8.190 nan 0.000 0.479 261 G N 3.965 112.805 108.800 0.066 0.000 2.448 261 G HA2 0.651 4.609 3.960 -0.003 0.000 0.285 261 G HA3 0.651 4.609 3.960 -0.003 0.000 0.285 261 G C -0.050 174.725 174.900 -0.209 0.000 1.176 261 G CA 0.088 45.042 45.100 -0.243 0.000 0.852 261 G HN 0.784 nan 8.290 nan 0.000 0.530 262 T N -1.746 112.611 114.554 -0.328 0.000 2.843 262 T HA 0.674 5.022 4.350 -0.003 0.000 0.302 262 T C -0.772 173.801 174.700 -0.211 0.000 1.232 262 T CA -0.893 61.033 62.100 -0.290 0.000 1.009 262 T CB 1.555 70.165 68.868 -0.431 0.000 1.254 262 T HN 0.392 nan 8.240 nan 0.000 0.504 263 L N 2.076 123.221 121.223 -0.131 0.000 2.362 263 L HA 0.793 5.131 4.340 -0.003 0.000 0.275 263 L C -0.080 176.763 176.870 -0.044 0.000 0.998 263 L CA -0.787 54.006 54.840 -0.079 0.000 0.820 263 L CB 2.066 44.095 42.059 -0.050 0.000 1.270 263 L HN 1.087 nan 8.230 nan 0.000 0.415 264 S N 2.329 118.013 115.700 -0.027 0.000 2.618 264 S HA 0.909 5.377 4.470 -0.003 0.000 0.277 264 S C -0.869 173.741 174.600 0.018 0.000 1.138 264 S CA -0.781 57.424 58.200 0.010 0.000 0.844 264 S CB 2.479 65.706 63.200 0.046 0.000 1.127 264 S HN 0.507 nan 8.310 nan 0.000 0.474 265 I N -1.942 118.649 120.570 0.036 0.000 3.074 265 I HA 0.911 5.079 4.170 -0.003 0.000 0.310 265 I C -1.433 174.764 176.117 0.132 0.000 1.153 265 I CA -1.150 60.184 61.300 0.055 0.000 0.993 265 I CB 1.565 39.568 38.000 0.004 0.000 1.237 265 I HN 0.703 nan 8.210 nan 0.000 0.443 266 F N 2.321 122.246 119.950 -0.041 0.000 2.520 266 F HA 0.823 5.347 4.527 -0.004 0.000 0.322 266 F C 0.428 176.200 175.800 -0.046 0.000 1.103 266 F CA 0.055 58.032 58.000 -0.039 0.000 0.926 266 F CB 1.686 40.672 39.000 -0.022 0.000 1.154 266 F HN 1.126 nan 8.300 nan 0.000 0.453 267 G N 3.420 111.759 108.800 -0.768 0.000 3.129 267 G HA2 0.477 4.435 3.960 -0.003 0.000 0.686 267 G HA3 0.477 4.435 3.960 -0.003 0.000 0.686 267 G C -1.113 173.610 174.900 -0.296 0.000 0.989 267 G CA -0.184 44.570 45.100 -0.577 0.000 0.810 267 G HN 1.900 nan 8.290 nan 0.000 0.539 268 A N 2.177 124.831 122.820 -0.277 0.000 2.544 268 A HA 0.952 5.270 4.320 -0.003 0.000 0.291 268 A C -0.600 176.863 177.584 -0.202 0.000 1.055 268 A CA 0.440 52.355 52.037 -0.203 0.000 0.651 268 A CB 1.576 20.460 19.000 -0.192 0.000 1.296 268 A HN 1.777 nan 8.150 nan 0.000 0.431 269 Q N 0.225 119.929 119.800 -0.159 0.000 2.313 269 Q HA 0.651 4.989 4.340 -0.003 0.000 0.260 269 Q C -1.766 174.160 176.000 -0.122 0.000 0.972 269 Q CA -0.262 55.456 55.803 -0.142 0.000 0.886 269 Q CB 1.713 30.379 28.738 -0.120 0.000 1.373 269 Q HN 0.823 nan 8.270 nan 0.000 0.416 270 M N 2.018 121.559 119.600 -0.099 0.000 2.662 270 M HA 0.649 5.127 4.480 -0.003 0.000 0.310 270 M C -0.816 175.360 176.300 -0.207 0.000 1.204 270 M CA -0.775 54.425 55.300 -0.166 0.000 0.891 270 M CB 2.670 35.218 32.600 -0.086 0.000 1.732 270 M HN 0.461 nan 8.290 nan 0.000 0.467 271 R N 1.307 121.529 120.500 -0.464 0.000 2.564 271 R HA 0.682 5.020 4.340 -0.003 0.000 0.284 271 R C -2.279 173.668 176.300 -0.588 0.000 1.031 271 R CA -0.328 55.570 56.100 -0.336 0.000 0.904 271 R CB 1.604 31.792 30.300 -0.188 0.000 1.199 271 R HN 0.612 nan 8.270 nan 0.000 0.443 272 F N 0.728 120.674 119.950 -0.007 0.000 2.563 272 F HA 0.417 4.943 4.527 -0.003 0.000 0.316 272 F C 0.377 176.155 175.800 -0.036 0.000 1.076 272 F CA -0.839 57.150 58.000 -0.018 0.000 0.921 272 F CB 2.385 41.335 39.000 -0.082 0.000 1.209 272 F HN 0.315 nan 8.300 nan 0.000 0.462 273 S N 1.621 117.415 115.700 0.156 0.000 2.499 273 S HA 0.500 4.968 4.470 -0.003 0.000 0.279 273 S C -0.124 174.496 174.600 0.034 0.000 1.219 273 S CA -0.435 57.810 58.200 0.075 0.000 1.062 273 S CB 0.514 63.747 63.200 0.056 0.000 0.978 273 S HN 0.559 nan 8.310 nan 0.000 0.489 274 L N 4.702 125.939 121.223 0.023 0.000 2.910 274 L HA 0.404 4.742 4.340 -0.003 0.000 0.252 274 L C 1.010 177.893 176.870 0.023 0.000 1.195 274 L CA 0.291 55.129 54.840 -0.004 0.000 1.003 274 L CB -0.326 41.740 42.059 0.011 0.000 1.328 274 L HN 0.586 nan 8.230 nan 0.000 0.540 275 R N 0.507 121.027 120.500 0.033 0.000 2.594 275 R HA 0.135 4.473 4.340 -0.003 0.000 0.272 275 R C 0.301 176.646 176.300 0.074 0.000 1.074 275 R CA -0.142 55.988 56.100 0.049 0.000 1.105 275 R CB -0.029 30.294 30.300 0.039 0.000 1.008 275 R HN 0.289 nan 8.270 nan 0.000 0.472 276 N N 2.568 121.322 118.700 0.090 0.000 2.727 276 N HA -0.295 4.443 4.740 -0.003 0.000 0.249 276 N C -0.683 174.943 175.510 0.193 0.000 1.048 276 N CA 0.460 53.586 53.050 0.126 0.000 0.714 276 N CB -0.771 37.793 38.487 0.129 0.000 0.959 276 N HN 0.831 nan 8.380 nan 0.000 0.544 277 N N -2.257 116.536 118.700 0.156 0.000 2.965 277 N HA -0.177 4.561 4.740 -0.003 0.000 0.232 277 N C -0.600 174.996 175.510 0.143 0.000 0.913 277 N CA 0.813 53.974 53.050 0.184 0.000 0.981 277 N CB -0.404 38.225 38.487 0.238 0.000 1.077 277 N HN 0.387 nan 8.380 nan 0.000 0.589 278 R N 1.291 121.812 120.500 0.035 0.000 2.502 278 R HA 0.121 4.459 4.340 -0.003 0.000 0.292 278 R C 0.004 176.136 176.300 -0.280 0.000 0.998 278 R CA 0.039 55.990 56.100 -0.248 0.000 1.056 278 R CB 0.103 30.308 30.300 -0.157 0.000 0.939 278 R HN 0.204 nan 8.270 nan 0.000 0.411 279 L N 7.096 128.067 121.223 -0.421 0.000 2.319 279 L HA 0.394 4.732 4.340 -0.003 0.000 0.281 279 L C -2.052 174.391 176.870 -0.711 0.000 1.005 279 L CA -2.092 52.455 54.840 -0.488 0.000 0.828 279 L CB 1.945 43.681 42.059 -0.539 0.000 1.227 279 L HN 0.403 nan 8.230 nan 0.000 0.415 280 P HA 0.098 nan 4.420 nan 0.000 0.230 280 P C -0.715 175.892 177.300 -1.156 0.000 1.791 280 P CA 0.098 62.159 63.100 -1.732 0.000 1.020 280 P CB -0.226 30.675 31.700 -1.333 0.000 1.977 281 L N 2.995 123.783 121.223 -0.725 0.000 2.259 281 L HA 0.269 4.607 4.340 -0.003 0.000 0.288 281 L C 1.021 177.999 176.870 0.178 0.000 1.051 281 L CA -0.950 53.684 54.840 -0.343 0.000 0.824 281 L CB 0.647 42.310 42.059 -0.661 0.000 1.206 281 L HN 0.070 nan 8.230 nan 0.000 0.429 282 L N 2.833 124.165 121.223 0.181 0.000 2.593 282 L HA -0.091 4.247 4.340 -0.003 0.000 0.287 282 L C 1.581 178.649 176.870 0.329 0.000 1.243 282 L CA 0.465 55.494 54.840 0.315 0.000 0.890 282 L CB 0.298 42.362 42.059 0.008 0.000 1.134 282 L HN 0.716 nan 8.230 nan 0.000 0.502 283 T N -4.286 110.429 114.554 0.269 0.000 3.001 283 T HA -0.051 4.297 4.350 -0.003 0.000 0.251 283 T C 1.483 176.339 174.700 0.259 0.000 1.040 283 T CA 0.364 62.580 62.100 0.193 0.000 0.985 283 T CB -0.067 68.860 68.868 0.098 0.000 1.011 283 T HN 0.757 nan 8.240 nan 0.000 0.509 284 T N -0.711 113.991 114.554 0.248 0.000 3.113 284 T HA 0.167 4.515 4.350 -0.003 0.000 0.263 284 T C 0.474 175.265 174.700 0.153 0.000 1.143 284 T CA 0.215 62.439 62.100 0.208 0.000 1.090 284 T CB -0.328 68.572 68.868 0.053 0.000 0.922 284 T HN 0.549 nan 8.240 nan 0.000 0.521 285 K N 0.375 120.863 120.400 0.146 0.000 2.587 285 K HA 0.362 4.680 4.320 -0.003 0.000 0.256 285 K C -0.892 175.780 176.600 0.119 0.000 0.974 285 K CA -0.739 55.614 56.287 0.109 0.000 0.855 285 K CB 1.881 34.437 32.500 0.094 0.000 1.292 285 K HN 0.090 nan 8.250 nan 0.000 0.444 286 R N 2.080 122.638 120.500 0.097 0.000 2.756 286 R HA 0.185 4.523 4.340 -0.003 0.000 0.264 286 R C -0.816 175.613 176.300 0.215 0.000 1.026 286 R CA 0.032 56.223 56.100 0.150 0.000 1.121 286 R CB 0.599 30.954 30.300 0.092 0.000 0.999 286 R HN 0.325 nan 8.270 nan 0.000 0.449 287 V N 4.870 124.973 119.914 0.315 0.000 2.769 287 V HA 0.210 4.328 4.120 -0.003 0.000 0.312 287 V C -0.187 176.146 176.094 0.397 0.000 1.061 287 V CA -0.683 61.797 62.300 0.300 0.000 0.931 287 V CB 1.740 33.688 31.823 0.208 0.000 1.010 287 V HN 0.733 nan 8.190 nan 0.000 0.433 288 F N 4.109 124.202 119.950 0.239 0.000 2.679 288 F HA 0.039 4.564 4.527 -0.004 0.000 0.351 288 F C 1.248 177.141 175.800 0.155 0.000 1.279 288 F CA -0.221 57.911 58.000 0.220 0.000 1.227 288 F CB -0.059 39.103 39.000 0.269 0.000 1.623 288 F HN 0.854 nan 8.300 nan 0.000 0.666 289 W N 4.829 126.208 121.300 0.132 0.000 2.335 289 W HA -0.258 4.400 4.660 -0.003 0.000 0.311 289 W C 1.923 178.318 176.519 -0.208 0.000 1.213 289 W CA 1.353 58.627 57.345 -0.119 0.000 1.274 289 W CB -0.204 29.191 29.460 -0.108 0.000 1.148 289 W HN 0.479 nan 8.180 nan 0.000 0.498 290 R N 0.225 120.587 120.500 -0.229 0.000 2.083 290 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 290 R C 2.582 178.434 176.300 -0.746 0.000 1.137 290 R CA 2.186 58.026 56.100 -0.432 0.000 0.951 290 R CB -1.040 29.231 30.300 -0.048 0.000 0.851 290 R HN 0.266 nan 8.270 nan 0.000 0.434 291 G N -0.476 107.558 108.800 -1.276 0.000 2.408 291 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.217 291 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.217 291 G C 1.401 175.961 174.900 -0.566 0.000 1.150 291 G CA 0.610 45.039 45.100 -1.119 0.000 0.776 291 G HN 0.196 nan 8.290 nan 0.000 0.542 292 V N 0.327 119.807 119.914 -0.724 0.000 2.233 292 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 292 V C 2.964 178.613 176.094 -0.742 0.000 1.050 292 V CA 1.980 63.691 62.300 -0.982 0.000 1.010 292 V CB -0.736 30.479 31.823 -1.014 0.000 0.637 292 V HN 0.548 nan 8.190 nan 0.000 0.444 293 C N -0.100 118.618 119.300 -0.969 0.000 2.425 293 C HA -0.132 4.326 4.460 -0.003 0.000 0.277 293 C C 2.762 177.470 174.990 -0.469 0.000 1.280 293 C CA 1.222 59.737 59.018 -0.839 0.000 1.744 293 C CB -1.085 25.987 27.740 -1.112 0.000 1.989 293 C HN 0.614 nan 8.230 nan 0.000 0.491 294 E N 0.278 120.216 120.200 -0.437 0.000 2.051 294 E HA -0.168 4.180 4.350 -0.003 0.000 0.189 294 E C 2.106 178.548 176.600 -0.264 0.000 0.979 294 E CA 0.986 57.212 56.400 -0.291 0.000 0.803 294 E CB -0.695 28.821 29.700 -0.307 0.000 0.761 294 E HN 0.762 nan 8.360 nan 0.000 0.451 295 E N 0.850 120.834 120.200 -0.360 0.000 2.070 295 E HA -0.218 4.130 4.350 -0.003 0.000 0.197 295 E C 2.260 178.547 176.600 -0.522 0.000 1.004 295 E CA 0.945 57.056 56.400 -0.483 0.000 0.805 295 E CB -0.072 29.404 29.700 -0.375 0.000 0.744 295 E HN 0.059 nan 8.360 nan 0.000 0.451 296 L N 0.537 121.597 121.223 -0.272 0.000 2.046 296 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 296 L C 2.146 179.062 176.870 0.076 0.000 1.077 296 L CA 1.299 56.141 54.840 0.005 0.000 0.747 296 L CB -0.376 41.658 42.059 -0.041 0.000 0.896 296 L HN 0.189 nan 8.230 nan 0.000 0.432 297 L N -1.469 119.753 121.223 -0.001 0.000 2.046 297 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 297 L C 2.255 179.195 176.870 0.117 0.000 1.077 297 L CA 1.807 56.688 54.840 0.068 0.000 0.747 297 L CB -1.783 40.303 42.059 0.047 0.000 0.896 297 L HN 0.558 nan 8.230 nan 0.000 0.432 298 W N -0.406 120.797 121.300 -0.161 0.000 2.342 298 W HA -0.283 4.375 4.660 -0.003 0.000 0.297 298 W C 2.335 178.794 176.519 -0.101 0.000 1.213 298 W CA 1.447 58.682 57.345 -0.182 0.000 1.251 298 W CB -0.238 29.020 29.460 -0.337 0.000 1.136 298 W HN 0.059 nan 8.180 nan 0.000 0.526 299 F N -0.274 119.764 119.950 0.146 0.000 2.060 299 F HA -0.200 4.325 4.527 -0.003 0.000 0.295 299 F C 2.345 178.092 175.800 -0.088 0.000 1.120 299 F CA 1.024 58.952 58.000 -0.119 0.000 1.205 299 F CB -1.592 37.371 39.000 -0.063 0.000 0.986 299 F HN -0.272 nan 8.300 nan 0.000 0.470 300 L N 0.047 121.456 121.223 0.311 0.000 2.089 300 L HA -0.231 4.107 4.340 -0.003 0.000 0.213 300 L C 2.285 179.203 176.870 0.079 0.000 1.079 300 L CA 1.669 56.636 54.840 0.212 0.000 0.758 300 L CB -1.292 40.861 42.059 0.157 0.000 0.891 300 L HN 0.193 nan 8.230 nan 0.000 0.433 301 R N -0.561 119.960 120.500 0.035 0.000 2.357 301 R HA -0.028 4.310 4.340 -0.003 0.000 0.202 301 R C 1.267 177.513 176.300 -0.090 0.000 1.047 301 R CA 0.595 56.685 56.100 -0.018 0.000 1.034 301 R CB -0.205 30.086 30.300 -0.015 0.000 0.875 301 R HN 0.565 nan 8.270 nan 0.000 0.473 302 G N 1.266 109.976 108.800 -0.150 0.000 2.168 302 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.257 302 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.257 302 G C -0.108 174.646 174.900 -0.242 0.000 0.997 302 G CA 0.188 45.164 45.100 -0.206 0.000 0.708 302 G HN 0.309 nan 8.290 nan 0.000 0.520 303 E N -0.368 119.537 120.200 -0.491 0.000 2.442 303 E HA 0.334 4.682 4.350 -0.003 0.000 0.260 303 E C 1.536 177.590 176.600 -0.910 0.000 1.148 303 E CA 1.140 57.078 56.400 -0.770 0.000 0.976 303 E CB 0.482 29.290 29.700 -1.488 0.000 0.967 303 E HN 0.767 nan 8.360 nan 0.000 0.454 304 T N -3.372 110.818 114.554 -0.607 0.000 3.147 304 T HA -0.007 4.341 4.350 -0.003 0.000 0.275 304 T C -0.056 174.634 174.700 -0.015 0.000 0.879 304 T CA -0.380 61.479 62.100 -0.402 0.000 0.863 304 T CB -0.223 68.469 68.868 -0.294 0.000 1.236 304 T HN 0.315 nan 8.240 nan 0.000 0.582 305 Y N 3.050 123.336 120.300 -0.024 0.000 2.477 305 Y HA 0.755 5.303 4.550 -0.003 0.000 0.349 305 Y C 1.377 177.432 175.900 0.257 0.000 0.977 305 Y CA -1.852 56.239 58.100 -0.014 0.000 1.214 305 Y CB 0.801 39.148 38.460 -0.187 0.000 1.124 305 Y HN 0.249 nan 8.280 nan 0.000 0.521 306 A N 5.297 128.149 122.820 0.054 0.000 2.070 306 A HA -0.163 4.154 4.320 -0.003 0.000 0.220 306 A C 2.286 179.654 177.584 -0.360 0.000 1.159 306 A CA 1.559 53.458 52.037 -0.229 0.000 0.656 306 A CB -0.416 18.469 19.000 -0.192 0.000 0.800 306 A HN 0.815 nan 8.150 nan 0.000 0.453 307 K N 0.342 120.353 120.400 -0.648 0.000 2.152 307 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 307 K C 1.717 178.106 176.600 -0.351 0.000 1.048 307 K CA 1.638 57.566 56.287 -0.597 0.000 0.933 307 K CB -0.172 31.746 32.500 -0.969 0.000 0.721 307 K HN 0.457 nan 8.250 nan 0.000 0.447 308 K N 0.101 120.356 120.400 -0.242 0.000 2.281 308 K HA -0.150 4.168 4.320 -0.003 0.000 0.203 308 K C 1.810 178.350 176.600 -0.101 0.000 1.046 308 K CA 0.768 57.041 56.287 -0.024 0.000 0.938 308 K CB 0.012 32.635 32.500 0.205 0.000 0.737 308 K HN 0.109 nan 8.250 nan 0.000 0.458 309 L N 0.379 121.447 121.223 -0.258 0.000 2.145 309 L HA -0.068 4.270 4.340 -0.003 0.000 0.201 309 L C 2.408 179.117 176.870 -0.269 0.000 1.075 309 L CA 1.464 56.084 54.840 -0.367 0.000 0.773 309 L CB -0.562 41.101 42.059 -0.660 0.000 0.936 309 L HN 0.112 nan 8.230 nan 0.000 0.451 310 S N -1.341 114.225 115.700 -0.224 0.000 2.399 310 S HA -0.191 4.277 4.470 -0.003 0.000 0.231 310 S C 1.583 176.119 174.600 -0.106 0.000 1.022 310 S CA 1.356 59.474 58.200 -0.137 0.000 0.983 310 S CB -0.605 62.576 63.200 -0.031 0.000 0.803 310 S HN 0.375 nan 8.310 nan 0.000 0.480 311 D N 1.701 122.040 120.400 -0.102 0.000 2.310 311 D HA 0.058 4.696 4.640 -0.003 0.000 0.212 311 D C 1.237 177.503 176.300 -0.055 0.000 0.965 311 D CA 0.888 54.857 54.000 -0.053 0.000 0.879 311 D CB -0.078 40.697 40.800 -0.041 0.000 0.921 311 D HN 0.560 nan 8.370 nan 0.000 0.510 312 K N -0.673 119.664 120.400 -0.105 0.000 2.498 312 K HA 0.305 4.623 4.320 -0.003 0.000 0.207 312 K C 0.679 177.215 176.600 -0.107 0.000 1.033 312 K CA 0.096 56.328 56.287 -0.092 0.000 1.138 312 K CB 1.053 33.489 32.500 -0.106 0.000 0.860 312 K HN 0.022 nan 8.250 nan 0.000 0.490 313 G N 1.179 109.881 108.800 -0.163 0.000 2.176 313 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.252 313 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.252 313 G C -0.135 174.581 174.900 -0.306 0.000 1.024 313 G CA -0.035 44.944 45.100 -0.202 0.000 0.755 313 G HN 0.162 nan 8.290 nan 0.000 0.507 314 V N 1.634 121.273 119.914 -0.459 0.000 2.325 314 V HA 0.393 4.511 4.120 -0.003 0.000 0.280 314 V C 0.476 176.325 176.094 -0.409 0.000 1.016 314 V CA -0.923 61.202 62.300 -0.293 0.000 0.818 314 V CB 1.158 32.813 31.823 -0.279 0.000 1.019 314 V HN 0.407 nan 8.190 nan 0.000 0.434 315 H N 4.825 123.919 119.070 0.039 0.000 2.505 315 H HA 0.210 4.764 4.556 -0.003 0.000 0.289 315 H C 1.836 177.131 175.328 -0.056 0.000 1.052 315 H CA 0.175 56.211 56.048 -0.019 0.000 1.156 315 H CB 0.444 30.195 29.762 -0.019 0.000 1.507 315 H HN 0.780 nan 8.280 nan 0.000 0.548 316 I N -3.109 117.440 120.570 -0.034 0.000 2.530 316 I HA -0.158 4.010 4.170 -0.003 0.000 0.257 316 I C 1.367 177.298 176.117 -0.309 0.000 1.179 316 I CA 1.367 62.551 61.300 -0.192 0.000 1.440 316 I CB -0.251 37.558 38.000 -0.318 0.000 1.087 316 I HN 0.025 nan 8.210 nan 0.000 0.440 317 W N 1.618 122.803 121.300 -0.191 0.000 3.220 317 W HA 0.143 4.801 4.660 -0.003 0.000 0.328 317 W C 1.650 178.090 176.519 -0.131 0.000 1.205 317 W CA -0.267 56.970 57.345 -0.179 0.000 1.773 317 W CB 0.116 29.417 29.460 -0.264 0.000 1.086 317 W HN 0.070 nan 8.180 nan 0.000 0.622 318 D N 0.602 121.043 120.400 0.068 0.000 2.108 318 D HA -0.236 4.401 4.640 -0.003 0.000 0.190 318 D C 1.622 177.921 176.300 -0.002 0.000 0.995 318 D CA 1.776 55.803 54.000 0.045 0.000 0.834 318 D CB -0.535 40.290 40.800 0.041 0.000 0.967 318 D HN 0.035 nan 8.370 nan 0.000 0.446 319 D N 0.092 120.448 120.400 -0.074 0.000 2.239 319 D HA -0.144 4.494 4.640 -0.003 0.000 0.202 319 D C 1.527 177.674 176.300 -0.254 0.000 0.993 319 D CA 0.771 54.691 54.000 -0.134 0.000 0.874 319 D CB -0.135 40.557 40.800 -0.180 0.000 0.922 319 D HN 0.291 nan 8.370 nan 0.000 0.464 320 N N -0.222 118.322 118.700 -0.261 0.000 2.402 320 N HA -0.021 4.717 4.740 -0.003 0.000 0.174 320 N C 1.888 177.445 175.510 0.079 0.000 1.027 320 N CA 0.614 53.417 53.050 -0.412 0.000 0.891 320 N CB 0.127 38.502 38.487 -0.187 0.000 1.016 320 N HN 0.146 nan 8.380 nan 0.000 0.439 321 G N 1.133 110.031 108.800 0.163 0.000 2.744 321 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.211 321 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.211 321 G C 0.681 175.694 174.900 0.190 0.000 1.143 321 G CA 0.114 45.333 45.100 0.198 0.000 0.788 321 G HN 0.342 nan 8.290 nan 0.000 0.534 322 S N -0.235 115.566 115.700 0.168 0.000 2.560 322 S HA 0.090 4.558 4.470 -0.003 0.000 0.276 322 S C 1.482 176.202 174.600 0.200 0.000 1.350 322 S CA 0.093 58.389 58.200 0.160 0.000 1.024 322 S CB 1.343 64.626 63.200 0.139 0.000 0.864 322 S HN 0.260 nan 8.310 nan 0.000 0.536 323 R N 2.033 122.624 120.500 0.152 0.000 2.073 323 R HA -0.038 4.300 4.340 -0.003 0.000 0.234 323 R C 2.438 178.821 176.300 0.138 0.000 1.134 323 R CA 2.088 58.273 56.100 0.141 0.000 0.952 323 R CB -1.471 28.892 30.300 0.104 0.000 0.850 323 R HN 0.853 nan 8.270 nan 0.000 0.433 324 A N -0.055 122.844 122.820 0.133 0.000 1.859 324 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 324 A C 2.238 179.902 177.584 0.134 0.000 1.198 324 A CA 1.715 53.822 52.037 0.116 0.000 0.629 324 A CB -1.112 17.957 19.000 0.115 0.000 0.830 324 A HN 0.490 nan 8.150 nan 0.000 0.446 325 F N -0.183 119.808 119.950 0.068 0.000 2.095 325 F HA -0.163 4.362 4.527 -0.003 0.000 0.298 325 F C 1.957 177.812 175.800 0.093 0.000 1.104 325 F CA 1.741 59.788 58.000 0.078 0.000 1.232 325 F CB -0.325 38.729 39.000 0.090 0.000 0.987 325 F HN 0.155 nan 8.300 nan 0.000 0.475 326 L N 0.546 121.925 121.223 0.261 0.000 2.013 326 L HA -0.276 4.062 4.340 -0.003 0.000 0.212 326 L C 2.154 179.055 176.870 0.052 0.000 1.073 326 L CA 1.969 56.931 54.840 0.204 0.000 0.753 326 L CB -1.155 41.067 42.059 0.273 0.000 0.890 326 L HN 0.133 nan 8.230 nan 0.000 0.432 327 D N -1.614 118.810 120.400 0.040 0.000 2.097 327 D HA -0.185 4.453 4.640 -0.003 0.000 0.195 327 D C 2.355 178.613 176.300 -0.070 0.000 0.989 327 D CA 1.495 55.491 54.000 -0.006 0.000 0.827 327 D CB -0.331 40.477 40.800 0.013 0.000 0.966 327 D HN 0.310 nan 8.370 nan 0.000 0.456 328 S N -0.010 115.621 115.700 -0.114 0.000 2.423 328 S HA -0.190 4.278 4.470 -0.003 0.000 0.238 328 S C 1.665 176.115 174.600 -0.251 0.000 1.028 328 S CA 1.001 59.084 58.200 -0.195 0.000 1.000 328 S CB -0.005 63.026 63.200 -0.282 0.000 0.797 328 S HN 0.051 nan 8.310 nan 0.000 0.487 329 R N -0.257 120.081 120.500 -0.271 0.000 2.334 329 R HA 0.214 4.552 4.340 -0.003 0.000 0.216 329 R C 1.600 177.830 176.300 -0.117 0.000 0.905 329 R CA 0.689 56.663 56.100 -0.210 0.000 1.064 329 R CB -0.226 29.954 30.300 -0.200 0.000 1.046 329 R HN 0.594 nan 8.270 nan 0.000 0.508 330 G N 0.889 109.626 108.800 -0.105 0.000 2.176 330 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.253 330 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.253 330 G C 0.156 174.982 174.900 -0.123 0.000 0.979 330 G CA -0.120 44.923 45.100 -0.094 0.000 0.641 330 G HN 0.269 nan 8.290 nan 0.000 0.530 331 L N 2.543 123.692 121.223 -0.124 0.000 2.389 331 L HA 0.367 4.705 4.340 -0.003 0.000 0.265 331 L C 1.886 178.669 176.870 -0.144 0.000 1.167 331 L CA 0.296 54.992 54.840 -0.241 0.000 1.045 331 L CB 0.448 42.426 42.059 -0.134 0.000 1.351 331 L HN 0.352 nan 8.230 nan 0.000 0.419 332 T N -3.777 110.694 114.554 -0.140 0.000 3.057 332 T HA 0.038 4.386 4.350 -0.003 0.000 0.254 332 T C 1.153 175.843 174.700 -0.018 0.000 1.094 332 T CA 0.101 62.174 62.100 -0.046 0.000 1.088 332 T CB 0.176 69.022 68.868 -0.037 0.000 0.934 332 T HN 0.290 nan 8.240 nan 0.000 0.497 333 E N 0.853 120.994 120.200 -0.097 0.000 2.445 333 E HA 0.139 4.487 4.350 -0.003 0.000 0.189 333 E C -0.846 175.892 176.600 0.230 0.000 1.069 333 E CA -0.045 56.367 56.400 0.020 0.000 0.871 333 E CB -0.089 29.586 29.700 -0.043 0.000 0.991 333 E HN 0.573 nan 8.360 nan 0.000 0.481 334 Y N 1.389 121.778 120.300 0.149 0.000 2.326 334 Y HA 0.219 4.767 4.550 -0.003 0.000 0.337 334 Y C 0.878 176.896 175.900 0.196 0.000 1.023 334 Y CA -1.681 56.538 58.100 0.199 0.000 1.143 334 Y CB 0.529 39.088 38.460 0.165 0.000 1.183 334 Y HN -0.122 nan 8.280 nan 0.000 0.485 335 E N 2.900 123.335 120.200 0.392 0.000 2.437 335 E HA -0.015 4.333 4.350 -0.003 0.000 0.263 335 E C 0.074 176.836 176.600 0.269 0.000 1.030 335 E CA -0.347 56.213 56.400 0.266 0.000 0.934 335 E CB 0.536 30.377 29.700 0.236 0.000 0.943 335 E HN 0.463 nan 8.360 nan 0.000 0.444 336 E N 5.018 125.353 120.200 0.226 0.000 2.608 336 E HA -0.225 4.123 4.350 -0.003 0.000 0.259 336 E C 0.313 177.046 176.600 0.221 0.000 0.951 336 E CA 0.339 56.859 56.400 0.200 0.000 0.945 336 E CB 0.431 30.221 29.700 0.150 0.000 0.916 336 E HN 0.568 nan 8.360 nan 0.000 0.477 337 M N -0.631 119.073 119.600 0.174 0.000 2.961 337 M HA -0.187 4.291 4.480 -0.003 0.000 0.198 337 M C -0.338 176.058 176.300 0.160 0.000 0.610 337 M CA 1.024 56.389 55.300 0.109 0.000 0.755 337 M CB -1.972 30.581 32.600 -0.078 0.000 2.707 337 M HN 0.697 nan 8.290 nan 0.000 0.299 338 D N 1.613 122.123 120.400 0.183 0.000 2.339 338 D HA 0.474 5.112 4.640 -0.003 0.000 0.241 338 D C 1.020 177.216 176.300 -0.174 0.000 1.183 338 D CA -0.112 53.910 54.000 0.036 0.000 0.859 338 D CB 0.492 41.296 40.800 0.006 0.000 1.067 338 D HN 0.421 nan 8.370 nan 0.000 0.484 339 L N 3.022 124.136 121.223 -0.181 0.000 2.418 339 L HA 0.254 4.592 4.340 -0.003 0.000 0.218 339 L C 1.572 178.206 176.870 -0.393 0.000 1.125 339 L CA 0.368 55.089 54.840 -0.199 0.000 0.835 339 L CB -0.772 41.162 42.059 -0.208 0.000 0.953 339 L HN 0.654 nan 8.230 nan 0.000 0.454 340 G N 0.519 108.863 108.800 -0.761 0.000 2.610 340 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.304 340 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.304 340 G C -2.530 171.462 174.900 -1.513 0.000 1.309 340 G CA -0.408 44.061 45.100 -1.052 0.000 0.906 340 G HN -0.009 nan 8.290 nan 0.000 0.521 341 P HA 0.292 nan 4.420 nan 0.000 0.238 341 P C 0.937 177.920 177.300 -0.527 0.000 1.714 341 P CA 0.737 63.053 63.100 -1.305 0.000 0.908 341 P CB -0.517 30.660 31.700 -0.872 0.000 1.893 342 V N -2.356 117.266 119.914 -0.487 0.000 3.336 342 V HA 0.154 4.272 4.120 -0.003 0.000 0.304 342 V C 1.248 177.205 176.094 -0.229 0.000 1.073 342 V CA -0.494 61.619 62.300 -0.311 0.000 1.074 342 V CB -0.536 31.148 31.823 -0.232 0.000 1.161 342 V HN 0.108 nan 8.190 nan 0.000 0.460 343 Y N 2.015 122.200 120.300 -0.192 0.000 1.328 343 Y HA -0.382 4.166 4.550 -0.004 0.000 0.083 343 Y C 2.495 177.863 175.900 -0.887 0.000 0.595 343 Y CA 2.949 60.754 58.100 -0.493 0.000 0.247 343 Y CB -1.974 36.186 38.460 -0.500 0.000 0.528 343 Y HN 0.890 nan 8.280 nan 0.000 0.817 344 G N -1.006 107.263 108.800 -0.884 0.000 2.596 344 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.223 344 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.223 344 G C 1.489 176.143 174.900 -0.411 0.000 1.120 344 G CA 1.389 45.989 45.100 -0.835 0.000 0.752 344 G HN 0.547 nan 8.290 nan 0.000 0.596 345 F N 0.943 120.637 119.950 -0.426 0.000 2.126 345 F HA -0.126 4.399 4.527 -0.003 0.000 0.299 345 F C 2.892 178.584 175.800 -0.180 0.000 1.096 345 F CA 2.043 59.861 58.000 -0.303 0.000 1.255 345 F CB 0.073 38.824 39.000 -0.415 0.000 0.997 345 F HN 0.101 nan 8.300 nan 0.000 0.479 346 Q N -0.349 119.426 119.800 -0.041 0.000 2.083 346 Q HA -0.167 4.171 4.340 -0.003 0.000 0.198 346 Q C 2.148 178.332 176.000 0.306 0.000 0.969 346 Q CA 1.529 57.401 55.803 0.114 0.000 0.838 346 Q CB -0.995 27.885 28.738 0.238 0.000 0.900 346 Q HN 0.533 nan 8.270 nan 0.000 0.436 347 W N 1.371 122.724 121.300 0.087 0.000 2.338 347 W HA -0.122 4.536 4.660 -0.003 0.000 0.304 347 W C 1.906 178.350 176.519 -0.125 0.000 1.212 347 W CA 0.770 58.126 57.345 0.018 0.000 1.264 347 W CB -0.626 28.750 29.460 -0.139 0.000 1.142 347 W HN 0.185 nan 8.180 nan 0.000 0.512 348 R N -1.353 119.097 120.500 -0.083 0.000 2.237 348 R HA 0.042 4.380 4.340 -0.003 0.000 0.195 348 R C 0.294 176.204 176.300 -0.649 0.000 0.956 348 R CA 0.798 56.657 56.100 -0.401 0.000 1.029 348 R CB -0.732 29.184 30.300 -0.640 0.000 0.972 348 R HN 0.270 nan 8.270 nan 0.000 0.493 349 H N -0.780 118.131 119.070 -0.264 0.000 2.716 349 H HA 0.163 4.717 4.556 -0.003 0.000 0.230 349 H C -0.824 174.352 175.328 -0.252 0.000 1.401 349 H CA -1.185 54.643 56.048 -0.366 0.000 1.168 349 H CB -0.591 28.661 29.762 -0.850 0.000 1.935 349 H HN -0.057 nan 8.280 nan 0.000 0.538 350 F N 1.724 121.644 119.950 -0.050 0.000 2.608 350 F HA 0.276 4.801 4.527 -0.003 0.000 0.380 350 F C 1.546 177.385 175.800 0.066 0.000 1.083 350 F CA 2.071 60.096 58.000 0.041 0.000 1.266 350 F CB 0.551 39.609 39.000 0.097 0.000 1.076 350 F HN 0.616 nan 8.300 nan 0.000 0.574 351 G N 3.398 111.916 108.800 -0.469 0.000 2.267 351 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.257 351 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.257 351 G C 0.458 175.365 174.900 0.012 0.000 0.998 351 G CA 0.095 45.087 45.100 -0.179 0.000 0.620 351 G HN 1.453 nan 8.290 nan 0.000 0.529 352 A N 0.534 123.397 122.820 0.072 0.000 2.561 352 A HA 0.579 4.897 4.320 -0.003 0.000 0.234 352 A C 1.060 178.807 177.584 0.271 0.000 1.055 352 A CA 1.272 53.413 52.037 0.173 0.000 0.756 352 A CB 0.162 19.236 19.000 0.125 0.000 0.986 352 A HN 2.175 nan 8.150 nan 0.000 0.505 353 A N 2.138 125.108 122.820 0.249 0.000 2.404 353 A HA 0.484 4.802 4.320 -0.003 0.000 0.273 353 A C -0.325 177.476 177.584 0.362 0.000 1.144 353 A CA -0.108 52.061 52.037 0.220 0.000 0.806 353 A CB -0.244 18.834 19.000 0.131 0.000 1.080 353 A HN 0.919 nan 8.150 nan 0.000 0.509 354 Y N 2.345 122.708 120.300 0.104 0.000 2.352 354 Y HA 0.461 5.009 4.550 -0.003 0.000 0.326 354 Y C 1.066 176.981 175.900 0.025 0.000 1.166 354 Y CA 0.642 58.751 58.100 0.015 0.000 1.182 354 Y CB 1.794 40.007 38.460 -0.412 0.000 1.216 354 Y HN 0.713 nan 8.280 nan 0.000 0.474 355 T N 2.520 116.696 114.554 -0.630 0.000 3.400 355 T HA 0.254 4.602 4.350 -0.003 0.000 0.228 355 T C -0.879 173.171 174.700 -1.083 0.000 0.992 355 T CA 0.014 61.762 62.100 -0.587 0.000 1.222 355 T CB 0.076 68.774 68.868 -0.284 0.000 1.236 355 T HN 0.503 nan 8.240 nan 0.000 0.357 356 H N -0.033 118.606 119.070 -0.718 0.000 3.016 356 H HA 0.314 4.868 4.556 -0.003 0.000 0.362 356 H C 0.677 175.769 175.328 -0.392 0.000 1.233 356 H CA -0.198 55.549 56.048 -0.502 0.000 1.124 356 H CB 1.447 31.032 29.762 -0.296 0.000 1.850 356 H HN 0.526 nan 8.280 nan 0.000 0.549 357 H N 0.615 119.667 119.070 -0.031 0.000 2.280 357 H HA -0.177 4.377 4.556 -0.003 0.000 0.294 357 H C 0.937 176.296 175.328 0.052 0.000 1.064 357 H CA 1.848 57.936 56.048 0.066 0.000 1.208 357 H CB -0.398 29.316 29.762 -0.080 0.000 1.365 357 H HN 0.581 nan 8.280 nan 0.000 0.511 358 D N 1.794 121.736 120.400 -0.762 0.000 2.421 358 D HA -0.078 4.560 4.640 -0.003 0.000 0.223 358 D C 1.044 177.187 176.300 -0.261 0.000 0.979 358 D CA 0.832 54.576 54.000 -0.427 0.000 0.959 358 D CB -0.701 39.762 40.800 -0.562 0.000 0.874 358 D HN 0.715 nan 8.370 nan 0.000 0.513 359 A N 0.168 122.850 122.820 -0.231 0.000 2.261 359 A HA 0.335 4.653 4.320 -0.003 0.000 0.275 359 A C 0.204 177.542 177.584 -0.410 0.000 1.246 359 A CA -0.279 51.545 52.037 -0.355 0.000 0.810 359 A CB -0.055 18.634 19.000 -0.519 0.000 1.168 359 A HN 0.265 nan 8.150 nan 0.000 0.506 360 N N -1.828 116.506 118.700 -0.611 0.000 2.531 360 N HA 0.461 5.199 4.740 -0.003 0.000 0.268 360 N C -1.288 173.820 175.510 -0.670 0.000 1.023 360 N CA -0.258 52.498 53.050 -0.490 0.000 0.896 360 N CB 0.560 38.850 38.487 -0.329 0.000 1.233 360 N HN 0.446 nan 8.380 nan 0.000 0.512 361 Y N 0.234 120.351 120.300 -0.306 0.000 2.571 361 Y HA 0.280 4.828 4.550 -0.003 0.000 0.275 361 Y C -0.008 175.487 175.900 -0.675 0.000 1.179 361 Y CA -0.619 57.163 58.100 -0.531 0.000 1.242 361 Y CB 0.069 38.051 38.460 -0.795 0.000 1.126 361 Y HN 0.396 nan 8.280 nan 0.000 0.524 362 D N 0.709 120.823 120.400 -0.476 0.000 2.487 362 D HA 0.142 4.780 4.640 -0.003 0.000 0.243 362 D C 1.422 177.503 176.300 -0.365 0.000 1.154 362 D CA 1.695 55.248 54.000 -0.746 0.000 0.876 362 D CB 1.080 40.952 40.800 -1.547 0.000 1.161 362 D HN 0.578 nan 8.370 nan 0.000 0.478 363 G N 2.575 111.405 108.800 0.050 0.000 2.234 363 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.260 363 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.260 363 G C 0.255 175.247 174.900 0.154 0.000 0.987 363 G CA -0.109 45.155 45.100 0.273 0.000 0.625 363 G HN 0.534 nan 8.290 nan 0.000 0.532 364 Q N 0.762 120.603 119.800 0.069 0.000 2.267 364 Q HA 0.510 4.848 4.340 -0.003 0.000 0.255 364 Q C 0.850 176.939 176.000 0.148 0.000 0.923 364 Q CA 0.476 56.325 55.803 0.077 0.000 0.925 364 Q CB 1.380 30.142 28.738 0.041 0.000 1.195 364 Q HN 1.730 nan 8.270 nan 0.000 0.417 365 G N 0.731 109.616 108.800 0.143 0.000 2.782 365 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.228 365 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.228 365 G C -0.660 174.348 174.900 0.180 0.000 1.372 365 G CA -0.631 44.569 45.100 0.165 0.000 0.862 365 G HN 0.467 nan 8.290 nan 0.000 0.547 366 V N 0.904 120.942 119.914 0.206 0.000 2.432 366 V HA 0.414 4.532 4.120 -0.003 0.000 0.275 366 V C 0.231 176.393 176.094 0.114 0.000 1.043 366 V CA -0.201 62.192 62.300 0.156 0.000 0.925 366 V CB 1.699 33.607 31.823 0.142 0.000 0.985 366 V HN 0.720 nan 8.190 nan 0.000 0.466 367 D N 3.857 124.302 120.400 0.075 0.000 2.441 367 D HA 0.209 4.847 4.640 -0.003 0.000 0.221 367 D C 0.995 177.310 176.300 0.024 0.000 1.156 367 D CA 0.038 54.052 54.000 0.023 0.000 0.896 367 D CB 1.259 42.079 40.800 0.034 0.000 1.028 367 D HN 0.610 nan 8.370 nan 0.000 0.509 368 Q N 2.576 122.398 119.800 0.035 0.000 2.049 368 Q HA -0.092 4.246 4.340 -0.003 0.000 0.198 368 Q C 1.822 177.809 176.000 -0.022 0.000 0.971 368 Q CA 0.687 56.514 55.803 0.040 0.000 0.833 368 Q CB 0.438 29.250 28.738 0.122 0.000 0.896 368 Q HN 0.547 nan 8.270 nan 0.000 0.434 369 I N 1.382 121.890 120.570 -0.103 0.000 2.264 369 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 369 I C 2.260 178.314 176.117 -0.106 0.000 1.111 369 I CA 1.513 62.707 61.300 -0.176 0.000 1.382 369 I CB -0.926 36.954 38.000 -0.199 0.000 1.060 369 I HN 0.218 nan 8.210 nan 0.000 0.418 370 K N 0.996 121.362 120.400 -0.056 0.000 2.026 370 K HA -0.123 4.195 4.320 -0.003 0.000 0.208 370 K C 2.256 178.835 176.600 -0.035 0.000 1.048 370 K CA 1.538 57.805 56.287 -0.033 0.000 0.929 370 K CB -0.024 32.474 32.500 -0.002 0.000 0.713 370 K HN 0.244 nan 8.250 nan 0.000 0.439 371 A N 1.179 123.985 122.820 -0.023 0.000 1.877 371 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 371 A C 2.101 179.664 177.584 -0.036 0.000 1.186 371 A CA 1.510 53.536 52.037 -0.018 0.000 0.620 371 A CB -0.633 18.368 19.000 0.001 0.000 0.822 371 A HN 0.326 nan 8.150 nan 0.000 0.443 372 I N -0.433 120.109 120.570 -0.046 0.000 2.127 372 I HA -0.243 3.925 4.170 -0.003 0.000 0.241 372 I C 2.316 178.351 176.117 -0.137 0.000 1.075 372 I CA 1.323 62.575 61.300 -0.080 0.000 1.334 372 I CB -0.414 37.527 38.000 -0.098 0.000 1.040 372 I HN 0.144 nan 8.210 nan 0.000 0.405 373 V N 0.615 120.435 119.914 -0.157 0.000 2.546 373 V HA -0.261 3.857 4.120 -0.003 0.000 0.254 373 V C 2.434 178.471 176.094 -0.095 0.000 1.076 373 V CA 1.706 63.917 62.300 -0.149 0.000 1.087 373 V CB -0.613 31.137 31.823 -0.122 0.000 0.674 373 V HN 0.420 nan 8.190 nan 0.000 0.470 374 E N -0.407 119.751 120.200 -0.069 0.000 2.075 374 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 374 E C 2.362 178.934 176.600 -0.047 0.000 0.969 374 E CA 1.458 57.829 56.400 -0.048 0.000 0.815 374 E CB -0.624 29.057 29.700 -0.032 0.000 0.776 374 E HN 0.584 nan 8.360 nan 0.000 0.457 375 T N 2.619 117.146 114.554 -0.046 0.000 2.737 375 T HA -0.152 4.196 4.350 -0.003 0.000 0.269 375 T C 1.828 176.498 174.700 -0.049 0.000 1.040 375 T CA 0.734 62.811 62.100 -0.039 0.000 1.142 375 T CB -0.181 68.669 68.868 -0.029 0.000 0.861 375 T HN -0.017 nan 8.240 nan 0.000 0.456 376 L N 1.250 122.432 121.223 -0.069 0.000 2.042 376 L HA -0.058 4.280 4.340 -0.003 0.000 0.210 376 L C 2.240 179.075 176.870 -0.059 0.000 1.076 376 L CA 1.768 56.563 54.840 -0.074 0.000 0.749 376 L CB -0.787 41.203 42.059 -0.115 0.000 0.893 376 L HN 0.307 nan 8.230 nan 0.000 0.432 377 K N -1.628 118.739 120.400 -0.055 0.000 2.167 377 K HA -0.044 4.274 4.320 -0.003 0.000 0.203 377 K C 1.847 178.425 176.600 -0.036 0.000 1.052 377 K CA 1.517 57.778 56.287 -0.044 0.000 0.956 377 K CB -0.068 32.407 32.500 -0.043 0.000 0.735 377 K HN 0.508 nan 8.250 nan 0.000 0.451 378 T N -1.597 112.936 114.554 -0.035 0.000 3.004 378 T HA -0.019 4.329 4.350 -0.003 0.000 0.243 378 T C 0.908 175.590 174.700 -0.030 0.000 1.020 378 T CA 0.465 62.547 62.100 -0.029 0.000 1.145 378 T CB -0.071 68.782 68.868 -0.025 0.000 0.876 378 T HN -0.014 nan 8.240 nan 0.000 0.449 379 N N 2.477 121.157 118.700 -0.033 0.000 2.791 379 N HA 0.347 5.085 4.740 -0.003 0.000 0.265 379 N C -2.092 173.392 175.510 -0.043 0.000 1.580 379 N CA -2.116 50.913 53.050 -0.034 0.000 0.809 379 N CB 1.512 39.983 38.487 -0.027 0.000 1.178 379 N HN 0.035 nan 8.380 nan 0.000 0.499 380 P HA -0.064 nan 4.420 nan 0.000 0.223 380 P C -0.242 176.997 177.300 -0.101 0.000 1.144 380 P CA 1.028 64.086 63.100 -0.069 0.000 0.783 380 P CB 0.441 32.099 31.700 -0.070 0.000 0.771 381 D N -0.337 120.004 120.400 -0.098 0.000 2.328 381 D HA -0.005 4.633 4.640 -0.003 0.000 0.221 381 D C 0.554 176.809 176.300 -0.075 0.000 1.072 381 D CA 0.193 54.118 54.000 -0.126 0.000 0.850 381 D CB -0.595 40.141 40.800 -0.106 0.000 0.922 381 D HN 0.261 nan 8.370 nan 0.000 0.516 382 D N 1.053 121.425 120.400 -0.046 0.000 2.450 382 D HA -0.042 4.596 4.640 -0.003 0.000 0.247 382 D C 0.591 176.893 176.300 0.003 0.000 1.162 382 D CA -0.015 53.975 54.000 -0.017 0.000 0.879 382 D CB 0.738 41.531 40.800 -0.011 0.000 1.163 382 D HN 0.031 nan 8.370 nan 0.000 0.472 383 R N 3.031 123.540 120.500 0.015 0.000 2.363 383 R HA 0.090 4.428 4.340 -0.003 0.000 0.236 383 R C 0.674 177.000 176.300 0.042 0.000 0.966 383 R CA 0.155 56.280 56.100 0.041 0.000 1.100 383 R CB 0.376 30.701 30.300 0.041 0.000 1.125 383 R HN 0.298 nan 8.270 nan 0.000 0.514 384 R N 0.031 120.553 120.500 0.036 0.000 2.629 384 R HA 0.263 4.601 4.340 -0.003 0.000 0.386 384 R C -0.250 176.081 176.300 0.051 0.000 1.071 384 R CA -0.155 55.965 56.100 0.033 0.000 1.104 384 R CB 0.652 30.962 30.300 0.018 0.000 1.370 384 R HN 0.023 nan 8.270 nan 0.000 0.574 385 M N 2.924 122.575 119.600 0.084 0.000 2.497 385 M HA 0.299 4.777 4.480 -0.003 0.000 0.336 385 M C -0.817 175.613 176.300 0.216 0.000 1.378 385 M CA 0.013 55.392 55.300 0.131 0.000 1.375 385 M CB 0.301 32.980 32.600 0.131 0.000 1.337 385 M HN 0.115 nan 8.290 nan 0.000 0.461 386 L N 0.687 122.003 121.223 0.156 0.000 2.549 386 L HA 0.776 5.114 4.340 -0.003 0.000 0.259 386 L C -1.280 175.633 176.870 0.071 0.000 0.934 386 L CA -1.137 53.755 54.840 0.088 0.000 0.865 386 L CB 1.327 43.356 42.059 -0.050 0.000 1.352 386 L HN 0.437 nan 8.230 nan 0.000 0.410 387 F N -0.361 119.612 119.950 0.039 0.000 2.483 387 F HA 0.945 5.470 4.527 -0.003 0.000 0.329 387 F C 0.025 175.831 175.800 0.010 0.000 1.064 387 F CA -0.704 57.285 58.000 -0.018 0.000 0.986 387 F CB 1.782 40.728 39.000 -0.090 0.000 1.218 387 F HN 0.665 nan 8.300 nan 0.000 0.484 388 T N 0.155 114.869 114.554 0.267 0.000 2.906 388 T HA 0.662 5.010 4.350 -0.003 0.000 0.295 388 T C 0.071 175.173 174.700 0.671 0.000 1.061 388 T CA -0.093 62.209 62.100 0.337 0.000 1.000 388 T CB 1.613 70.625 68.868 0.241 0.000 1.103 388 T HN 1.008 nan 8.240 nan 0.000 0.486 389 A N 2.793 126.040 122.820 0.711 0.000 2.229 389 A HA 0.263 4.581 4.320 -0.003 0.000 0.211 389 A C 0.705 178.540 177.584 0.418 0.000 1.193 389 A CA -0.457 51.964 52.037 0.639 0.000 0.879 389 A CB 0.044 19.413 19.000 0.615 0.000 0.911 389 A HN 0.806 nan 8.150 nan 0.000 0.492 390 W N 2.621 124.104 121.300 0.305 0.000 2.666 390 W HA 0.247 4.905 4.660 -0.003 0.000 0.365 390 W C -0.793 175.889 176.519 0.271 0.000 1.224 390 W CA -0.060 57.416 57.345 0.217 0.000 1.515 390 W CB 0.093 29.658 29.460 0.175 0.000 1.562 390 W HN 0.241 nan 8.180 nan 0.000 0.455 391 N N 7.172 125.778 118.700 -0.157 0.000 2.564 391 N HA 0.238 4.976 4.740 -0.003 0.000 0.248 391 N C -1.911 173.425 175.510 -0.290 0.000 0.986 391 N CA -2.150 50.840 53.050 -0.101 0.000 0.921 391 N CB 1.681 39.966 38.487 -0.336 0.000 1.136 391 N HN 0.038 nan 8.380 nan 0.000 0.509 392 P HA -0.083 nan 4.420 nan 0.000 0.216 392 P C 0.999 178.230 177.300 -0.115 0.000 1.150 392 P CA 1.155 64.170 63.100 -0.140 0.000 0.843 392 P CB 0.407 32.142 31.700 0.058 0.000 0.787 393 S N -1.195 114.458 115.700 -0.078 0.000 2.442 393 S HA -0.078 4.390 4.470 -0.003 0.000 0.236 393 S C 1.785 176.318 174.600 -0.112 0.000 1.007 393 S CA 1.380 59.537 58.200 -0.071 0.000 0.965 393 S CB -0.558 62.612 63.200 -0.050 0.000 0.773 393 S HN 0.201 nan 8.310 nan 0.000 0.504 394 A N 0.068 122.782 122.820 -0.177 0.000 2.358 394 A HA 0.425 4.743 4.320 -0.003 0.000 0.223 394 A C 1.675 179.140 177.584 -0.199 0.000 1.218 394 A CA -0.246 51.684 52.037 -0.180 0.000 0.942 394 A CB -0.145 18.728 19.000 -0.212 0.000 1.005 394 A HN 0.353 nan 8.150 nan 0.000 0.514 395 L N 0.090 121.158 121.223 -0.257 0.000 2.034 395 L HA -0.205 4.133 4.340 -0.003 0.000 0.217 395 L C -0.528 176.255 176.870 -0.145 0.000 1.077 395 L CA 2.070 56.753 54.840 -0.263 0.000 0.769 395 L CB -1.935 39.923 42.059 -0.335 0.000 0.890 395 L HN 0.203 nan 8.230 nan 0.000 0.435 396 P HA -0.181 nan 4.420 nan 0.000 0.218 396 P C 1.183 178.455 177.300 -0.047 0.000 1.146 396 P CA 1.495 64.555 63.100 -0.067 0.000 0.820 396 P CB -0.061 31.602 31.700 -0.061 0.000 0.778 397 R N -2.299 118.172 120.500 -0.048 0.000 2.334 397 R HA 0.260 4.598 4.340 -0.003 0.000 0.216 397 R C 0.755 177.095 176.300 0.067 0.000 0.905 397 R CA 0.027 56.139 56.100 0.019 0.000 1.064 397 R CB -0.096 30.218 30.300 0.024 0.000 1.046 397 R HN 0.302 nan 8.270 nan 0.000 0.508 398 M N -0.470 119.117 119.600 -0.023 0.000 2.342 398 M HA 0.270 4.748 4.480 -0.003 0.000 0.332 398 M C 1.313 177.677 176.300 0.107 0.000 1.166 398 M CA -0.309 54.972 55.300 -0.032 0.000 1.086 398 M CB 1.533 34.063 32.600 -0.117 0.000 1.541 398 M HN -0.001 nan 8.290 nan 0.000 0.462 399 A N 3.014 125.943 122.820 0.182 0.000 1.892 399 A HA 0.015 4.333 4.320 -0.003 0.000 0.218 399 A C 0.634 178.470 177.584 0.421 0.000 1.188 399 A CA 1.574 53.840 52.037 0.382 0.000 0.631 399 A CB -0.481 18.795 19.000 0.459 0.000 0.822 399 A HN 0.788 nan 8.150 nan 0.000 0.447 400 L N -5.719 115.687 121.223 0.306 0.000 2.556 400 L HA 0.678 5.016 4.340 -0.003 0.000 0.257 400 L C -3.339 173.596 176.870 0.108 0.000 0.955 400 L CA -2.279 52.708 54.840 0.244 0.000 0.850 400 L CB 1.462 43.705 42.059 0.306 0.000 1.398 400 L HN -0.208 nan 8.230 nan 0.000 0.412 401 P HA 0.226 nan 4.420 nan 0.000 0.271 401 P C -2.599 174.677 177.300 -0.040 0.000 1.233 401 P CA -0.736 62.313 63.100 -0.085 0.000 0.789 401 P CB -0.262 31.382 31.700 -0.094 0.000 0.951 402 P HA 0.003 nan 4.420 nan 0.000 0.268 402 P C 0.070 177.480 177.300 0.183 0.000 1.205 402 P CA 0.107 62.995 63.100 -0.353 0.000 0.771 402 P CB 0.623 32.127 31.700 -0.325 0.000 0.858 403 C N 1.720 121.197 119.300 0.296 0.000 2.522 403 C HA -0.019 4.439 4.460 -0.003 0.000 0.280 403 C C 1.312 176.540 174.990 0.398 0.000 1.303 403 C CA 0.687 59.929 59.018 0.372 0.000 1.709 403 C CB -1.665 26.330 27.740 0.425 0.000 2.071 403 C HN 0.704 nan 8.230 nan 0.000 0.492 404 H N 0.864 120.268 119.070 0.556 0.000 2.818 404 H HA 0.476 5.030 4.556 -0.003 0.000 0.269 404 H C 0.864 176.525 175.328 0.555 0.000 1.277 404 H CA -0.439 55.866 56.048 0.428 0.000 1.290 404 H CB -0.177 29.818 29.762 0.389 0.000 1.479 404 H HN 0.402 nan 8.280 nan 0.000 0.507 405 L N 1.311 122.815 121.223 0.468 0.000 2.072 405 L HA 0.100 4.438 4.340 -0.003 0.000 0.205 405 L C 0.194 177.305 176.870 0.401 0.000 1.079 405 L CA 0.631 55.764 54.840 0.489 0.000 0.752 405 L CB -0.338 42.008 42.059 0.478 0.000 0.906 405 L HN 0.496 nan 8.230 nan 0.000 0.436 406 L N -2.923 118.434 121.223 0.222 0.000 2.479 406 L HA 1.033 5.371 4.340 -0.003 0.000 0.255 406 L C -1.003 175.722 176.870 -0.241 0.000 1.026 406 L CA -0.615 54.200 54.840 -0.041 0.000 0.842 406 L CB 1.767 43.798 42.059 -0.046 0.000 1.444 406 L HN -0.039 nan 8.230 nan 0.000 0.409 407 A N 1.156 123.614 122.820 -0.603 0.000 2.486 407 A HA 0.771 5.089 4.320 -0.003 0.000 0.300 407 A C -1.450 175.788 177.584 -0.575 0.000 1.048 407 A CA -0.436 51.236 52.037 -0.608 0.000 0.696 407 A CB 1.894 20.515 19.000 -0.633 0.000 1.278 407 A HN 0.927 nan 8.150 nan 0.000 0.405 408 Q N 1.265 120.820 119.800 -0.408 0.000 2.377 408 Q HA 0.762 5.100 4.340 -0.003 0.000 0.271 408 Q C -1.819 174.020 176.000 -0.268 0.000 1.077 408 Q CA -0.501 55.187 55.803 -0.191 0.000 0.820 408 Q CB 1.322 30.008 28.738 -0.088 0.000 1.347 408 Q HN 0.590 nan 8.270 nan 0.000 0.444 409 F N 1.644 121.617 119.950 0.037 0.000 2.497 409 F HA 0.593 5.118 4.527 -0.003 0.000 0.331 409 F C -0.707 175.184 175.800 0.153 0.000 1.060 409 F CA -0.590 57.462 58.000 0.088 0.000 0.989 409 F CB 1.429 40.477 39.000 0.079 0.000 1.245 409 F HN 0.551 nan 8.300 nan 0.000 0.486 410 Y N 0.039 120.452 120.300 0.189 0.000 2.552 410 Y HA 0.704 5.252 4.550 -0.003 0.000 0.337 410 Y C -2.017 173.944 175.900 0.102 0.000 1.094 410 Y CA -1.127 57.035 58.100 0.102 0.000 1.028 410 Y CB 1.637 40.124 38.460 0.046 0.000 1.321 410 Y HN 0.350 nan 8.280 nan 0.000 0.456 411 V N 4.560 124.300 119.914 -0.290 0.000 2.531 411 V HA 0.664 4.782 4.120 -0.003 0.000 0.301 411 V C -1.109 174.835 176.094 -0.251 0.000 1.034 411 V CA -0.362 61.851 62.300 -0.145 0.000 0.865 411 V CB 1.719 33.472 31.823 -0.115 0.000 0.995 411 V HN 0.800 nan 8.190 nan 0.000 0.424 412 S N 3.587 119.294 115.700 0.012 0.000 2.614 412 S HA 0.481 4.949 4.470 -0.003 0.000 0.288 412 S C -0.014 174.615 174.600 0.049 0.000 1.137 412 S CA -0.717 57.517 58.200 0.057 0.000 0.992 412 S CB 1.340 64.689 63.200 0.248 0.000 1.026 412 S HN 0.798 nan 8.310 nan 0.000 0.486 413 N N 1.917 120.630 118.700 0.022 0.000 2.708 413 N HA -0.231 4.507 4.740 -0.003 0.000 0.249 413 N C 1.047 176.569 175.510 0.020 0.000 1.097 413 N CA 1.514 54.577 53.050 0.022 0.000 0.710 413 N CB -1.656 36.852 38.487 0.034 0.000 1.032 413 N HN 1.952 nan 8.380 nan 0.000 0.551 414 G N -0.876 107.930 108.800 0.010 0.000 2.176 414 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.253 414 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.253 414 G C -0.196 174.721 174.900 0.027 0.000 0.979 414 G CA 0.569 45.676 45.100 0.011 0.000 0.641 414 G HN 0.561 nan 8.290 nan 0.000 0.530 415 E N -0.221 120.006 120.200 0.045 0.000 2.249 415 E HA 0.559 4.907 4.350 -0.003 0.000 0.280 415 E C -0.513 176.143 176.600 0.093 0.000 1.016 415 E CA -0.869 55.571 56.400 0.067 0.000 0.830 415 E CB 1.915 31.660 29.700 0.076 0.000 1.081 415 E HN 0.164 nan 8.360 nan 0.000 0.395 416 L N 2.359 123.647 121.223 0.108 0.000 2.265 416 L HA 0.289 4.627 4.340 -0.003 0.000 0.289 416 L C -0.682 176.303 176.870 0.192 0.000 1.033 416 L CA 0.107 55.043 54.840 0.159 0.000 0.814 416 L CB 1.291 43.444 42.059 0.156 0.000 1.203 416 L HN 0.316 nan 8.230 nan 0.000 0.423 417 S N 3.586 119.425 115.700 0.231 0.000 2.608 417 S HA 0.640 5.108 4.470 -0.003 0.000 0.291 417 S C -1.067 173.601 174.600 0.114 0.000 1.146 417 S CA -0.542 57.757 58.200 0.164 0.000 1.043 417 S CB 1.366 64.656 63.200 0.150 0.000 1.037 417 S HN 0.817 nan 8.310 nan 0.000 0.520 418 C N 3.978 123.262 119.300 -0.026 0.000 2.482 418 C HA 0.774 5.232 4.460 -0.003 0.000 0.317 418 C C -0.678 174.177 174.990 -0.226 0.000 1.197 418 C CA -0.721 58.137 59.018 -0.267 0.000 1.432 418 C CB 0.559 28.112 27.740 -0.311 0.000 2.062 418 C HN 0.904 nan 8.230 nan 0.000 0.471 419 M N 6.258 125.681 119.600 -0.295 0.000 2.205 419 M HA 0.739 5.217 4.480 -0.003 0.000 0.344 419 M C -1.250 174.894 176.300 -0.260 0.000 1.085 419 M CA -0.538 54.638 55.300 -0.207 0.000 1.001 419 M CB 1.282 33.789 32.600 -0.154 0.000 1.626 419 M HN 0.730 nan 8.290 nan 0.000 0.442 420 L N 5.861 126.955 121.223 -0.216 0.000 2.346 420 L HA 0.629 4.967 4.340 -0.003 0.000 0.274 420 L C -2.206 174.612 176.870 -0.087 0.000 1.007 420 L CA -0.367 54.293 54.840 -0.300 0.000 0.818 420 L CB 1.749 43.468 42.059 -0.566 0.000 1.284 420 L HN 0.745 nan 8.230 nan 0.000 0.424 421 Y N 3.687 123.890 120.300 -0.160 0.000 2.327 421 Y HA 0.486 5.034 4.550 -0.004 0.000 0.325 421 Y C -0.932 174.972 175.900 0.006 0.000 0.999 421 Y CA -0.351 57.704 58.100 -0.075 0.000 1.195 421 Y CB 1.180 39.579 38.460 -0.101 0.000 1.132 421 Y HN 0.720 nan 8.280 nan 0.000 0.455 422 Q N 6.467 125.982 119.800 -0.475 0.000 2.333 422 Q HA 0.313 4.651 4.340 -0.003 0.000 0.268 422 Q C 0.643 176.452 176.000 -0.320 0.000 1.007 422 Q CA -0.756 54.958 55.803 -0.149 0.000 0.810 422 Q CB 1.236 30.012 28.738 0.064 0.000 1.264 422 Q HN 0.988 nan 8.270 nan 0.000 0.452 423 R N 1.356 121.834 120.500 -0.036 0.000 2.115 423 R HA 0.071 4.409 4.340 -0.003 0.000 0.230 423 R C 0.436 176.786 176.300 0.082 0.000 1.111 423 R CA 0.726 56.852 56.100 0.043 0.000 0.976 423 R CB 0.191 30.567 30.300 0.126 0.000 0.870 423 R HN 0.285 nan 8.270 nan 0.000 0.445 424 S N -0.325 115.450 115.700 0.125 0.000 2.548 424 S HA 0.549 5.016 4.470 -0.003 0.000 0.276 424 S C -1.499 173.172 174.600 0.117 0.000 1.129 424 S CA -0.850 57.463 58.200 0.188 0.000 0.931 424 S CB 1.760 65.141 63.200 0.302 0.000 1.068 424 S HN 0.378 nan 8.310 nan 0.000 0.480 425 C N 3.281 122.526 119.300 -0.092 0.000 2.516 425 C HA 0.528 4.986 4.460 -0.003 0.000 0.338 425 C C -0.661 174.051 174.990 -0.462 0.000 1.132 425 C CA -1.205 57.722 59.018 -0.152 0.000 1.310 425 C CB 0.419 28.103 27.740 -0.094 0.000 1.898 425 C HN 0.912 nan 8.230 nan 0.000 0.452 426 D N 3.729 124.060 120.400 -0.115 0.000 2.359 426 D HA 0.182 4.820 4.640 -0.003 0.000 0.250 426 D C 1.285 177.650 176.300 0.109 0.000 1.264 426 D CA -0.274 53.749 54.000 0.039 0.000 0.911 426 D CB 0.596 41.613 40.800 0.361 0.000 1.056 426 D HN 0.393 nan 8.370 nan 0.000 0.499 427 M N 2.960 122.583 119.600 0.039 0.000 2.082 427 M HA -0.071 4.407 4.480 -0.003 0.000 0.258 427 M C 2.071 178.559 176.300 0.313 0.000 1.069 427 M CA 1.548 56.937 55.300 0.147 0.000 1.102 427 M CB -1.615 30.978 32.600 -0.011 0.000 1.336 427 M HN 0.542 nan 8.290 nan 0.000 0.404 428 G N 0.421 109.402 108.800 0.302 0.000 2.587 428 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 428 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 428 G C 1.559 176.584 174.900 0.209 0.000 1.240 428 G CA 1.156 46.421 45.100 0.275 0.000 0.794 428 G HN 0.478 nan 8.290 nan 0.000 0.580 429 L N -0.225 121.121 121.223 0.205 0.000 2.537 429 L HA 0.310 4.648 4.340 -0.003 0.000 0.224 429 L C 2.970 179.942 176.870 0.171 0.000 1.065 429 L CA 0.563 55.491 54.840 0.146 0.000 0.860 429 L CB -0.198 41.909 42.059 0.081 0.000 1.086 429 L HN 0.321 nan 8.230 nan 0.000 0.482 430 G N 0.429 109.342 108.800 0.189 0.000 2.424 430 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.214 430 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.214 430 G C 1.527 176.585 174.900 0.264 0.000 1.202 430 G CA 0.755 45.973 45.100 0.197 0.000 0.793 430 G HN 0.042 nan 8.290 nan 0.000 0.534 431 V N 2.201 122.271 119.914 0.259 0.000 2.380 431 V HA -0.129 3.989 4.120 -0.003 0.000 0.251 431 V C 0.146 176.360 176.094 0.200 0.000 1.063 431 V CA 2.326 64.802 62.300 0.293 0.000 1.055 431 V CB -0.914 31.127 31.823 0.363 0.000 0.657 431 V HN 0.318 nan 8.190 nan 0.000 0.455 432 P HA -0.101 nan 4.420 nan 0.000 0.222 432 P C 1.605 178.925 177.300 0.032 0.000 1.153 432 P CA 1.085 64.146 63.100 -0.066 0.000 0.798 432 P CB -0.064 31.567 31.700 -0.116 0.000 0.796 433 F N 0.560 120.516 119.950 0.011 0.000 2.206 433 F HA -0.081 4.443 4.527 -0.004 0.000 0.298 433 F C 1.760 177.561 175.800 0.003 0.000 1.090 433 F CA 1.542 59.556 58.000 0.024 0.000 1.323 433 F CB -0.522 38.509 39.000 0.052 0.000 1.028 433 F HN -0.126 nan 8.300 nan 0.000 0.492 434 N N 0.345 119.172 118.700 0.213 0.000 2.216 434 N HA -0.117 4.621 4.740 -0.003 0.000 0.183 434 N C 1.975 177.436 175.510 -0.082 0.000 1.017 434 N CA 1.278 54.383 53.050 0.092 0.000 0.861 434 N CB -0.089 38.469 38.487 0.119 0.000 0.986 434 N HN 0.278 nan 8.380 nan 0.000 0.428 435 I N 1.547 122.022 120.570 -0.159 0.000 2.208 435 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 435 I C 2.536 178.478 176.117 -0.292 0.000 1.097 435 I CA 0.838 61.945 61.300 -0.322 0.000 1.363 435 I CB -0.271 37.456 38.000 -0.455 0.000 1.051 435 I HN 0.150 nan 8.210 nan 0.000 0.413 436 A N -0.088 122.583 122.820 -0.249 0.000 1.855 436 A HA -0.194 4.124 4.320 -0.003 0.000 0.215 436 A C 2.467 179.974 177.584 -0.128 0.000 1.191 436 A CA 2.042 53.966 52.037 -0.188 0.000 0.613 436 A CB -0.854 18.050 19.000 -0.160 0.000 0.829 436 A HN 0.352 nan 8.150 nan 0.000 0.442 437 S N -1.049 114.537 115.700 -0.191 0.000 2.389 437 S HA -0.255 4.213 4.470 -0.003 0.000 0.229 437 S C 1.795 176.312 174.600 -0.137 0.000 1.048 437 S CA 2.157 60.256 58.200 -0.168 0.000 1.117 437 S CB -0.711 62.431 63.200 -0.095 0.000 1.020 437 S HN 0.670 nan 8.310 nan 0.000 0.430 438 Y N 1.258 121.488 120.300 -0.117 0.000 2.509 438 Y HA 0.057 4.605 4.550 -0.003 0.000 0.293 438 Y C 2.394 178.251 175.900 -0.072 0.000 1.133 438 Y CA 0.375 58.427 58.100 -0.081 0.000 1.283 438 Y CB -0.399 37.970 38.460 -0.151 0.000 1.001 438 Y HN 0.295 nan 8.280 nan 0.000 0.555 439 A N -0.051 122.771 122.820 0.003 0.000 1.873 439 A HA -0.168 4.150 4.320 -0.003 0.000 0.215 439 A C 2.056 179.650 177.584 0.016 0.000 1.186 439 A CA 1.529 53.542 52.037 -0.040 0.000 0.616 439 A CB -0.871 18.035 19.000 -0.158 0.000 0.823 439 A HN 0.419 nan 8.150 nan 0.000 0.442 440 L N -0.900 120.344 121.223 0.035 0.000 2.217 440 L HA 0.005 4.343 4.340 -0.003 0.000 0.211 440 L C 2.080 178.978 176.870 0.047 0.000 1.107 440 L CA 1.601 56.489 54.840 0.080 0.000 0.783 440 L CB -0.506 41.599 42.059 0.075 0.000 0.919 440 L HN 0.346 nan 8.230 nan 0.000 0.442 441 L N -1.083 120.146 121.223 0.010 0.000 2.044 441 L HA -0.096 4.242 4.340 -0.003 0.000 0.205 441 L C 2.244 179.187 176.870 0.121 0.000 1.075 441 L CA 2.241 57.097 54.840 0.027 0.000 0.747 441 L CB -0.953 41.070 42.059 -0.060 0.000 0.903 441 L HN 0.262 nan 8.230 nan 0.000 0.435 442 T N -0.032 114.621 114.554 0.166 0.000 2.833 442 T HA -0.137 4.211 4.350 -0.003 0.000 0.269 442 T C 1.969 176.761 174.700 0.153 0.000 1.054 442 T CA 1.951 64.199 62.100 0.246 0.000 1.135 442 T CB -0.349 68.638 68.868 0.199 0.000 0.869 442 T HN 0.305 nan 8.240 nan 0.000 0.466 443 I N 0.446 121.081 120.570 0.109 0.000 2.252 443 I HA -0.084 4.084 4.170 -0.003 0.000 0.245 443 I C 2.182 178.326 176.117 0.045 0.000 1.102 443 I CA 1.067 62.426 61.300 0.100 0.000 1.385 443 I CB -0.271 37.817 38.000 0.146 0.000 1.064 443 I HN 0.193 nan 8.210 nan 0.000 0.414 444 L N 0.121 121.352 121.223 0.013 0.000 2.093 444 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 444 L C 2.448 179.246 176.870 -0.119 0.000 1.085 444 L CA 0.873 55.639 54.840 -0.124 0.000 0.755 444 L CB -0.375 41.592 42.059 -0.153 0.000 0.904 444 L HN 0.220 nan 8.230 nan 0.000 0.435 445 I N 0.143 120.684 120.570 -0.049 0.000 2.252 445 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 445 I C 2.856 178.925 176.117 -0.080 0.000 1.102 445 I CA 1.493 62.739 61.300 -0.090 0.000 1.385 445 I CB -1.626 36.305 38.000 -0.115 0.000 1.064 445 I HN 0.158 nan 8.210 nan 0.000 0.414 446 A N 1.262 124.069 122.820 -0.021 0.000 1.883 446 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 446 A C 2.346 179.902 177.584 -0.047 0.000 1.186 446 A CA 1.806 53.836 52.037 -0.012 0.000 0.624 446 A CB -0.622 18.397 19.000 0.033 0.000 0.822 446 A HN 0.379 nan 8.150 nan 0.000 0.444 447 K N -0.408 119.944 120.400 -0.079 0.000 2.147 447 K HA -0.050 4.268 4.320 -0.003 0.000 0.205 447 K C 2.064 178.599 176.600 -0.108 0.000 1.049 447 K CA 1.068 57.282 56.287 -0.122 0.000 0.936 447 K CB -0.269 32.085 32.500 -0.244 0.000 0.722 447 K HN 0.469 nan 8.250 nan 0.000 0.446 448 A N 0.991 123.748 122.820 -0.105 0.000 2.072 448 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 448 A C 1.828 179.369 177.584 -0.073 0.000 1.156 448 A CA 1.385 53.373 52.037 -0.083 0.000 0.701 448 A CB -0.227 18.721 19.000 -0.085 0.000 0.816 448 A HN 0.374 nan 8.150 nan 0.000 0.458 449 T N -4.641 109.868 114.554 -0.075 0.000 3.215 449 T HA 0.437 4.785 4.350 -0.003 0.000 0.271 449 T C 1.044 175.715 174.700 -0.049 0.000 1.012 449 T CA 0.712 62.772 62.100 -0.067 0.000 0.899 449 T CB -0.144 68.674 68.868 -0.083 0.000 1.089 449 T HN 1.510 nan 8.240 nan 0.000 0.552 450 G N 1.491 110.264 108.800 -0.045 0.000 2.341 450 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.292 450 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.292 450 G C -0.153 174.734 174.900 -0.022 0.000 1.021 450 G CA 0.693 45.773 45.100 -0.033 0.000 0.905 450 G HN 0.662 nan 8.290 nan 0.000 0.508 451 L N -2.043 119.169 121.223 -0.018 0.000 2.235 451 L HA 0.817 5.155 4.340 -0.003 0.000 0.260 451 L C 0.779 177.657 176.870 0.013 0.000 1.025 451 L CA -1.498 53.342 54.840 -0.000 0.000 0.836 451 L CB 1.493 43.554 42.059 0.004 0.000 1.395 451 L HN 0.121 nan 8.230 nan 0.000 0.443 452 R N 0.055 120.573 120.500 0.030 0.000 2.711 452 R HA 0.443 4.781 4.340 -0.003 0.000 0.284 452 R C -2.599 173.737 176.300 0.060 0.000 0.968 452 R CA -1.865 54.261 56.100 0.043 0.000 0.924 452 R CB 1.342 31.668 30.300 0.043 0.000 1.162 452 R HN 0.213 nan 8.270 nan 0.000 0.465 453 P HA -0.065 nan 4.420 nan 0.000 0.264 453 P C -0.234 177.111 177.300 0.075 0.000 1.183 453 P CA 0.461 63.608 63.100 0.078 0.000 0.763 453 P CB 0.873 32.617 31.700 0.073 0.000 0.807 454 G N 2.842 111.694 108.800 0.087 0.000 2.968 454 G HA2 0.222 4.180 3.960 -0.003 0.000 0.206 454 G HA3 0.222 4.180 3.960 -0.003 0.000 0.206 454 G C -0.533 174.407 174.900 0.066 0.000 2.051 454 G CA -0.061 45.088 45.100 0.082 0.000 0.773 454 G HN 0.471 nan 8.290 nan 0.000 0.741 455 E N -0.594 119.645 120.200 0.065 0.000 2.312 455 E HA 0.494 4.842 4.350 -0.003 0.000 0.267 455 E C -1.437 175.192 176.600 0.050 0.000 0.894 455 E CA -0.764 55.666 56.400 0.051 0.000 0.773 455 E CB 2.820 32.533 29.700 0.023 0.000 1.241 455 E HN 0.157 nan 8.360 nan 0.000 0.432 456 L N 3.000 124.268 121.223 0.076 0.000 2.287 456 L HA 0.446 4.784 4.340 -0.003 0.000 0.287 456 L C -1.341 175.582 176.870 0.088 0.000 1.022 456 L CA -0.661 54.220 54.840 0.068 0.000 0.814 456 L CB 1.312 43.419 42.059 0.079 0.000 1.217 456 L HN 0.350 nan 8.230 nan 0.000 0.420 457 V N 5.629 125.549 119.914 0.011 0.000 2.347 457 V HA 0.344 4.462 4.120 -0.003 0.000 0.280 457 V C -0.057 176.065 176.094 0.048 0.000 1.021 457 V CA -0.633 61.672 62.300 0.008 0.000 0.847 457 V CB 1.112 32.901 31.823 -0.057 0.000 0.990 457 V HN 0.730 nan 8.190 nan 0.000 0.444 458 H N 2.942 122.003 119.070 -0.016 0.000 2.488 458 H HA 0.479 5.033 4.556 -0.003 0.000 0.322 458 H C -0.594 174.677 175.328 -0.094 0.000 1.078 458 H CA -0.461 55.560 56.048 -0.045 0.000 1.260 458 H CB 1.214 31.021 29.762 0.075 0.000 1.425 458 H HN 0.645 nan 8.280 nan 0.000 0.471 459 T N 6.811 121.360 114.554 -0.009 0.000 2.791 459 T HA 0.227 4.575 4.350 -0.003 0.000 0.288 459 T C -0.382 174.050 174.700 -0.448 0.000 0.999 459 T CA -0.777 61.196 62.100 -0.211 0.000 0.952 459 T CB 0.483 69.288 68.868 -0.104 0.000 0.938 459 T HN 0.330 nan 8.240 nan 0.000 0.444 460 L N 3.277 124.208 121.223 -0.487 0.000 2.289 460 L HA 0.503 4.841 4.340 -0.003 0.000 0.285 460 L C 1.243 177.809 176.870 -0.506 0.000 1.049 460 L CA 0.054 54.591 54.840 -0.505 0.000 0.804 460 L CB 1.133 42.942 42.059 -0.417 0.000 1.195 460 L HN 0.820 nan 8.230 nan 0.000 0.428 461 G N 2.292 110.797 108.800 -0.491 0.000 2.568 461 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.212 461 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.212 461 G C -0.050 174.697 174.900 -0.255 0.000 1.821 461 G CA 0.025 44.841 45.100 -0.472 0.000 0.904 461 G HN 0.587 nan 8.290 nan 0.000 0.566 462 D N 1.783 122.243 120.400 0.099 0.000 2.374 462 D HA 0.459 5.097 4.640 -0.003 0.000 0.240 462 D C -0.087 176.261 176.300 0.081 0.000 1.229 462 D CA -0.293 53.864 54.000 0.261 0.000 0.895 462 D CB 0.611 41.597 40.800 0.310 0.000 1.046 462 D HN 0.275 nan 8.370 nan 0.000 0.498 463 A N 5.813 128.630 122.820 -0.004 0.000 2.316 463 A HA 0.386 4.704 4.320 -0.003 0.000 0.311 463 A C -0.111 177.418 177.584 -0.092 0.000 1.339 463 A CA -0.635 51.320 52.037 -0.136 0.000 0.960 463 A CB 0.176 19.090 19.000 -0.144 0.000 1.152 463 A HN 0.705 nan 8.150 nan 0.000 0.547 464 H N 0.282 119.307 119.070 -0.076 0.000 2.679 464 H HA 0.752 5.306 4.556 -0.003 0.000 0.367 464 H C -1.589 173.658 175.328 -0.135 0.000 1.162 464 H CA -1.151 54.811 56.048 -0.143 0.000 1.181 464 H CB 1.336 30.949 29.762 -0.248 0.000 1.693 464 H HN 0.232 nan 8.280 nan 0.000 0.538 465 V N 2.723 122.631 119.914 -0.010 0.000 2.555 465 V HA 0.146 4.264 4.120 -0.003 0.000 0.302 465 V C -0.743 175.331 176.094 -0.033 0.000 1.038 465 V CA -0.748 61.579 62.300 0.045 0.000 0.887 465 V CB 1.338 33.189 31.823 0.047 0.000 0.991 465 V HN 0.640 nan 8.190 nan 0.000 0.434 466 Y N 2.273 122.567 120.300 -0.010 0.000 2.411 466 Y HA 0.068 4.616 4.550 -0.003 0.000 0.333 466 Y C 1.934 177.744 175.900 -0.150 0.000 1.186 466 Y CA 0.715 58.696 58.100 -0.197 0.000 1.381 466 Y CB 1.185 39.309 38.460 -0.560 0.000 1.273 466 Y HN 0.721 nan 8.280 nan 0.000 0.546 467 S N 1.529 117.242 115.700 0.022 0.000 2.368 467 S HA -0.294 4.174 4.470 -0.003 0.000 0.226 467 S C 1.555 176.192 174.600 0.061 0.000 1.044 467 S CA 1.984 60.200 58.200 0.025 0.000 1.062 467 S CB -0.466 62.750 63.200 0.025 0.000 0.931 467 S HN 0.875 nan 8.310 nan 0.000 0.440 468 N N 0.679 119.409 118.700 0.049 0.000 2.609 468 N HA -0.088 4.649 4.740 -0.003 0.000 0.190 468 N C 0.607 176.256 175.510 0.232 0.000 1.157 468 N CA 0.875 53.980 53.050 0.091 0.000 0.918 468 N CB -0.791 37.732 38.487 0.059 0.000 0.978 468 N HN 0.635 nan 8.380 nan 0.000 0.448 469 H N -1.594 117.540 119.070 0.107 0.000 2.652 469 H HA 0.264 4.817 4.556 -0.004 0.000 0.274 469 H C 1.230 176.599 175.328 0.068 0.000 1.021 469 H CA -0.319 55.786 56.048 0.096 0.000 1.187 469 H CB 0.870 30.717 29.762 0.142 0.000 1.505 469 H HN 0.005 nan 8.280 nan 0.000 0.530 470 V N 1.191 121.207 119.914 0.170 0.000 2.233 470 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 470 V C 2.293 178.432 176.094 0.074 0.000 1.050 470 V CA 1.937 64.295 62.300 0.097 0.000 1.010 470 V CB -0.274 31.587 31.823 0.064 0.000 0.637 470 V HN 0.491 nan 8.190 nan 0.000 0.444 471 E N -0.167 120.076 120.200 0.072 0.000 2.033 471 E HA -0.204 4.144 4.350 -0.003 0.000 0.199 471 E C 0.092 176.717 176.600 0.041 0.000 1.011 471 E CA 2.116 58.545 56.400 0.049 0.000 0.815 471 E CB -1.118 28.610 29.700 0.047 0.000 0.755 471 E HN 0.553 nan 8.360 nan 0.000 0.451 472 P HA -0.131 nan 4.420 nan 0.000 0.215 472 P C 1.536 178.849 177.300 0.022 0.000 1.157 472 P CA 1.193 64.308 63.100 0.025 0.000 0.863 472 P CB -0.191 31.514 31.700 0.008 0.000 0.787 473 C N -0.376 118.948 119.300 0.040 0.000 2.422 473 C HA -0.009 4.449 4.460 -0.003 0.000 0.279 473 C C 2.690 177.693 174.990 0.022 0.000 1.305 473 C CA 0.695 59.738 59.018 0.041 0.000 1.757 473 C CB -2.089 25.689 27.740 0.064 0.000 1.962 473 C HN 0.296 nan 8.230 nan 0.000 0.499 474 N N 0.406 119.119 118.700 0.021 0.000 2.364 474 N HA -0.130 4.608 4.740 -0.003 0.000 0.183 474 N C 1.785 177.292 175.510 -0.006 0.000 1.022 474 N CA 1.017 54.071 53.050 0.006 0.000 0.883 474 N CB -0.343 38.151 38.487 0.011 0.000 0.965 474 N HN 0.712 nan 8.380 nan 0.000 0.438 475 E N 0.361 120.558 120.200 -0.006 0.000 2.250 475 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 475 E C 1.744 178.319 176.600 -0.042 0.000 0.986 475 E CA 0.166 56.554 56.400 -0.021 0.000 0.849 475 E CB 0.143 29.835 29.700 -0.014 0.000 0.797 475 E HN 0.309 nan 8.360 nan 0.000 0.482 476 Q N 0.458 120.243 119.800 -0.026 0.000 2.172 476 Q HA -0.073 4.265 4.340 -0.003 0.000 0.200 476 Q C 2.034 178.006 176.000 -0.046 0.000 0.964 476 Q CA 0.670 56.452 55.803 -0.036 0.000 0.855 476 Q CB 0.087 28.838 28.738 0.022 0.000 0.918 476 Q HN 0.346 nan 8.270 nan 0.000 0.444 477 L N 0.436 121.644 121.223 -0.025 0.000 2.456 477 L HA -0.129 4.209 4.340 -0.003 0.000 0.224 477 L C 2.065 178.904 176.870 -0.051 0.000 1.148 477 L CA 0.831 55.656 54.840 -0.026 0.000 0.825 477 L CB -0.075 41.970 42.059 -0.023 0.000 0.937 477 L HN 0.149 nan 8.230 nan 0.000 0.450 478 K N -0.017 120.340 120.400 -0.072 0.000 2.076 478 K HA -0.005 4.313 4.320 -0.003 0.000 0.204 478 K C 0.689 177.212 176.600 -0.128 0.000 1.051 478 K CA 0.390 56.628 56.287 -0.081 0.000 0.949 478 K CB 0.052 32.508 32.500 -0.073 0.000 0.726 478 K HN 0.240 nan 8.250 nan 0.000 0.443 479 R N 1.310 121.673 120.500 -0.229 0.000 2.679 479 R HA 0.083 4.421 4.340 -0.003 0.000 0.268 479 R C -0.416 175.741 176.300 -0.239 0.000 1.044 479 R CA -0.243 55.612 56.100 -0.409 0.000 1.105 479 R CB 0.584 30.314 30.300 -0.950 0.000 0.989 479 R HN -0.121 nan 8.270 nan 0.000 0.447 480 V N 5.146 124.980 119.914 -0.133 0.000 2.385 480 V HA 0.174 4.292 4.120 -0.003 0.000 0.269 480 V C -1.941 174.215 176.094 0.103 0.000 1.043 480 V CA -2.123 60.178 62.300 0.002 0.000 0.906 480 V CB 1.088 32.934 31.823 0.038 0.000 0.995 480 V HN 0.655 nan 8.190 nan 0.000 0.467 481 P HA 0.084 nan 4.420 nan 0.000 0.264 481 P C -0.012 177.299 177.300 0.018 0.000 1.179 481 P CA 0.437 63.575 63.100 0.063 0.000 0.763 481 P CB 0.582 32.264 31.700 -0.029 0.000 0.806 482 R N 1.590 122.085 120.500 -0.009 0.000 2.719 482 R HA 0.715 5.053 4.340 -0.003 0.000 0.233 482 R C 0.001 176.176 176.300 -0.208 0.000 1.257 482 R CA -1.066 54.982 56.100 -0.087 0.000 1.109 482 R CB 0.599 30.837 30.300 -0.103 0.000 1.447 482 R HN 0.452 nan 8.270 nan 0.000 0.537 483 A N 0.931 123.661 122.820 -0.149 0.000 2.462 483 A HA 0.248 4.566 4.320 -0.003 0.000 0.243 483 A C -0.572 176.950 177.584 -0.104 0.000 1.076 483 A CA -0.066 51.879 52.037 -0.154 0.000 0.773 483 A CB -0.076 18.897 19.000 -0.044 0.000 1.010 483 A HN 0.374 nan 8.150 nan 0.000 0.493 484 F N 2.995 122.895 119.950 -0.084 0.000 2.444 484 F HA 0.322 4.847 4.527 -0.003 0.000 0.331 484 F C -1.009 174.635 175.800 -0.260 0.000 1.167 484 F CA -1.428 56.484 58.000 -0.146 0.000 1.262 484 F CB 0.283 39.161 39.000 -0.203 0.000 1.196 484 F HN 0.449 nan 8.300 nan 0.000 0.583 485 P HA 0.281 nan 4.420 nan 0.000 0.344 485 P C -1.611 175.413 177.300 -0.460 0.000 1.321 485 P CA 0.030 63.080 63.100 -0.083 0.000 0.773 485 P CB 1.195 32.879 31.700 -0.026 0.000 1.723 486 Y N -2.602 117.619 120.300 -0.132 0.000 2.615 486 Y HA 0.566 5.114 4.550 -0.003 0.000 0.341 486 Y C -0.401 175.355 175.900 -0.241 0.000 1.089 486 Y CA -0.978 57.035 58.100 -0.146 0.000 1.049 486 Y CB 1.134 39.559 38.460 -0.058 0.000 1.296 486 Y HN 0.066 nan 8.280 nan 0.000 0.470 487 L N 3.103 124.284 121.223 -0.069 0.000 2.356 487 L HA 0.893 5.231 4.340 -0.003 0.000 0.277 487 L C -1.013 175.771 176.870 -0.143 0.000 0.996 487 L CA -0.704 54.017 54.840 -0.199 0.000 0.822 487 L CB 1.425 43.323 42.059 -0.268 0.000 1.256 487 L HN 0.540 nan 8.230 nan 0.000 0.413 488 V N 1.162 120.958 119.914 -0.198 0.000 3.074 488 V HA 0.651 4.769 4.120 -0.003 0.000 0.314 488 V C -1.092 174.831 176.094 -0.285 0.000 1.117 488 V CA -0.704 61.522 62.300 -0.123 0.000 1.014 488 V CB 2.017 33.833 31.823 -0.012 0.000 1.057 488 V HN 0.585 nan 8.190 nan 0.000 0.438 489 F N 2.182 122.180 119.950 0.080 0.000 2.375 489 F HA 0.634 5.159 4.527 -0.003 0.000 0.361 489 F C 1.532 177.379 175.800 0.078 0.000 1.117 489 F CA -0.633 57.427 58.000 0.101 0.000 1.037 489 F CB 1.768 40.843 39.000 0.124 0.000 1.192 489 F HN 0.543 nan 8.300 nan 0.000 0.452 490 R N 1.966 122.578 120.500 0.187 0.000 2.082 490 R HA -0.100 4.238 4.340 -0.003 0.000 0.234 490 R C 0.373 176.752 176.300 0.131 0.000 1.136 490 R CA 1.486 57.660 56.100 0.123 0.000 0.935 490 R CB -0.074 30.278 30.300 0.088 0.000 0.842 490 R HN 0.605 nan 8.270 nan 0.000 0.430 491 R N -0.065 120.531 120.500 0.159 0.000 2.888 491 R HA 0.405 4.743 4.340 -0.003 0.000 0.264 491 R C -0.645 175.732 176.300 0.128 0.000 1.045 491 R CA -0.963 55.199 56.100 0.102 0.000 0.962 491 R CB 1.294 31.619 30.300 0.042 0.000 1.210 491 R HN -0.225 nan 8.270 nan 0.000 0.479 492 E N 0.451 120.665 120.200 0.024 0.000 2.469 492 E HA 0.517 4.865 4.350 -0.003 0.000 0.246 492 E C -0.721 175.735 176.600 -0.240 0.000 0.969 492 E CA -1.084 55.291 56.400 -0.041 0.000 0.881 492 E CB 1.440 31.125 29.700 -0.027 0.000 1.320 492 E HN 0.375 nan 8.360 nan 0.000 0.421 493 R N -0.131 120.142 120.500 -0.379 0.000 2.922 493 R HA 0.227 4.565 4.340 -0.003 0.000 0.256 493 R C 0.740 176.895 176.300 -0.242 0.000 1.138 493 R CA -0.394 55.444 56.100 -0.437 0.000 0.995 493 R CB 0.920 30.679 30.300 -0.902 0.000 1.226 493 R HN 0.601 nan 8.270 nan 0.000 0.481 494 E N -0.542 119.512 120.200 -0.243 0.000 2.162 494 E HA 0.164 4.512 4.350 -0.003 0.000 0.193 494 E C -0.605 175.655 176.600 -0.566 0.000 0.953 494 E CA 0.436 56.594 56.400 -0.404 0.000 0.849 494 E CB 0.329 29.757 29.700 -0.452 0.000 0.810 494 E HN 0.295 nan 8.360 nan 0.000 0.470 495 F N 0.724 120.674 119.950 -0.001 0.000 2.508 495 F HA 0.210 4.735 4.527 -0.003 0.000 0.325 495 F C 0.723 176.606 175.800 0.139 0.000 1.090 495 F CA -1.038 56.993 58.000 0.051 0.000 0.945 495 F CB 1.675 40.698 39.000 0.039 0.000 1.156 495 F HN -0.056 nan 8.300 nan 0.000 0.463 496 L N 1.843 123.276 121.223 0.350 0.000 2.127 496 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 496 L C 1.711 178.793 176.870 0.353 0.000 1.089 496 L CA 2.055 57.106 54.840 0.352 0.000 0.757 496 L CB -0.675 41.475 42.059 0.151 0.000 0.899 496 L HN 0.614 nan 8.230 nan 0.000 0.434 497 E N -0.252 120.106 120.200 0.263 0.000 2.409 497 E HA -0.115 4.232 4.350 -0.003 0.000 0.198 497 E C 1.340 178.048 176.600 0.181 0.000 1.024 497 E CA 0.861 57.372 56.400 0.184 0.000 0.861 497 E CB -0.232 29.534 29.700 0.110 0.000 0.788 497 E HN 0.549 nan 8.360 nan 0.000 0.521 498 D N -0.833 119.689 120.400 0.204 0.000 2.339 498 D HA -0.031 4.607 4.640 -0.003 0.000 0.217 498 D C -0.316 175.993 176.300 0.016 0.000 1.050 498 D CA 0.104 54.163 54.000 0.097 0.000 0.856 498 D CB -0.023 40.828 40.800 0.085 0.000 0.922 498 D HN 0.202 nan 8.370 nan 0.000 0.518 499 Y N 1.673 122.021 120.300 0.080 0.000 2.597 499 Y HA 0.098 4.647 4.550 -0.003 0.000 0.336 499 Y C 1.026 176.966 175.900 0.065 0.000 1.216 499 Y CA 0.493 58.642 58.100 0.081 0.000 1.463 499 Y CB 0.610 39.126 38.460 0.093 0.000 1.303 499 Y HN -0.221 nan 8.280 nan 0.000 0.576 500 E N 1.255 121.565 120.200 0.185 0.000 2.288 500 E HA 0.078 4.426 4.350 -0.003 0.000 0.268 500 E C 0.355 177.016 176.600 0.102 0.000 0.885 500 E CA -0.776 55.689 56.400 0.108 0.000 0.767 500 E CB 1.583 31.316 29.700 0.054 0.000 1.220 500 E HN 0.592 nan 8.360 nan 0.000 0.427 501 E N 1.986 122.199 120.200 0.021 0.000 2.339 501 E HA -0.174 4.174 4.350 -0.003 0.000 0.201 501 E C 1.125 177.737 176.600 0.020 0.000 1.015 501 E CA 1.364 57.740 56.400 -0.040 0.000 0.841 501 E CB -0.036 29.591 29.700 -0.121 0.000 0.754 501 E HN 0.775 nan 8.360 nan 0.000 0.508 502 G N -0.086 108.743 108.800 0.048 0.000 3.042 502 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.212 502 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.212 502 G C 0.803 175.756 174.900 0.088 0.000 1.166 502 G CA 0.079 45.215 45.100 0.060 0.000 0.767 502 G HN 0.135 nan 8.290 nan 0.000 0.546 503 D N 0.507 120.991 120.400 0.139 0.000 2.347 503 D HA 0.095 4.733 4.640 -0.003 0.000 0.213 503 D C 1.437 177.876 176.300 0.232 0.000 0.985 503 D CA 0.405 54.535 54.000 0.217 0.000 0.879 503 D CB 0.154 41.150 40.800 0.325 0.000 0.919 503 D HN 0.506 nan 8.370 nan 0.000 0.526 504 M N -0.921 118.731 119.600 0.088 0.000 2.619 504 M HA 0.706 5.184 4.480 -0.003 0.000 0.297 504 M C -1.219 175.074 176.300 -0.013 0.000 1.229 504 M CA -0.916 54.294 55.300 -0.150 0.000 0.860 504 M CB 3.247 35.619 32.600 -0.381 0.000 1.741 504 M HN -0.297 nan 8.290 nan 0.000 0.462 505 E N 1.087 121.245 120.200 -0.070 0.000 2.308 505 E HA 0.564 4.912 4.350 -0.003 0.000 0.275 505 E C -2.126 174.407 176.600 -0.110 0.000 0.890 505 E CA -0.746 55.649 56.400 -0.008 0.000 0.754 505 E CB 2.640 32.341 29.700 0.002 0.000 1.207 505 E HN 0.645 nan 8.360 nan 0.000 0.426 506 V N 6.074 125.883 119.914 -0.175 0.000 2.406 506 V HA 0.354 4.472 4.120 -0.003 0.000 0.272 506 V C 0.352 176.367 176.094 -0.133 0.000 1.043 506 V CA -0.359 61.736 62.300 -0.341 0.000 0.915 506 V CB 0.278 31.683 31.823 -0.696 0.000 0.988 506 V HN 0.620 nan 8.190 nan 0.000 0.466 507 I N 0.873 121.404 120.570 -0.065 0.000 2.648 507 I HA 0.627 4.795 4.170 -0.003 0.000 0.304 507 I C -0.176 175.998 176.117 0.095 0.000 1.009 507 I CA -0.765 60.548 61.300 0.022 0.000 1.114 507 I CB 1.951 39.963 38.000 0.020 0.000 1.293 507 I HN 0.570 nan 8.210 nan 0.000 0.449 508 D N 2.396 122.856 120.400 0.099 0.000 2.699 508 D HA -0.285 4.353 4.640 -0.003 0.000 0.239 508 D C -0.941 175.474 176.300 0.192 0.000 1.136 508 D CA 1.079 55.159 54.000 0.132 0.000 0.668 508 D CB -1.287 39.617 40.800 0.173 0.000 1.060 508 D HN 0.759 nan 8.370 nan 0.000 0.429 509 Y N -0.218 120.078 120.300 -0.007 0.000 2.353 509 Y HA 0.430 4.978 4.550 -0.004 0.000 0.340 509 Y C 0.058 175.943 175.900 -0.025 0.000 0.972 509 Y CA -0.732 57.351 58.100 -0.029 0.000 1.157 509 Y CB 1.051 39.471 38.460 -0.067 0.000 1.157 509 Y HN 0.107 nan 8.280 nan 0.000 0.495 510 A N 8.903 131.627 122.820 -0.159 0.000 3.218 510 A HA 0.369 4.687 4.320 -0.003 0.000 0.321 510 A C -2.778 174.562 177.584 -0.407 0.000 1.012 510 A CA -1.478 50.409 52.037 -0.250 0.000 0.948 510 A CB -0.449 18.473 19.000 -0.131 0.000 1.050 510 A HN 0.569 nan 8.150 nan 0.000 0.492 511 P HA 0.124 nan 4.420 nan 0.000 0.272 511 P C -0.644 176.490 177.300 -0.276 0.000 1.230 511 P CA 0.155 62.984 63.100 -0.452 0.000 0.788 511 P CB 0.610 31.963 31.700 -0.578 0.000 0.949 512 Y N 0.674 120.908 120.300 -0.110 0.000 2.379 512 Y HA 0.186 4.734 4.550 -0.003 0.000 0.337 512 Y C -1.157 174.712 175.900 -0.051 0.000 1.238 512 Y CA -1.378 56.688 58.100 -0.058 0.000 1.405 512 Y CB -1.029 37.414 38.460 -0.028 0.000 1.310 512 Y HN 0.345 nan 8.280 nan 0.000 0.569 513 P HA -0.023 nan 4.420 nan 0.000 0.267 513 P C -2.292 175.046 177.300 0.063 0.000 1.201 513 P CA -0.587 62.554 63.100 0.068 0.000 0.775 513 P CB -0.011 31.730 31.700 0.068 0.000 0.854 514 P HA 0.170 nan 4.420 nan 0.000 0.300 514 P C -1.598 175.715 177.300 0.022 0.000 1.294 514 P CA 0.192 63.306 63.100 0.024 0.000 0.757 514 P CB 0.389 32.095 31.700 0.009 0.000 1.377 515 I N 0.000 120.576 120.570 0.011 0.000 2.984 515 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 515 I CA 0.000 61.304 61.300 0.007 0.000 1.566 515 I CB 0.000 38.004 38.000 0.006 0.000 1.214 515 I HN 0.000 nan 8.210 nan 0.000 0.494