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 1jed_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAPHGGILQD LIARDALKKN ELLSEAQSSD ILVWNLTPRQ LCDIELILNG DATA SEQUENCE GFSPLTGFLN ENDYSSVVTD SRLADGTLWT IPITLDVDEA FANQIKPDTR DATA SEQUENCE IALFQDDEIP IAILTVQDVY KPNKTIEAEK VFRGDPEHPA ISYLFNVAGD DATA SEQUENCE YYVGGSLEAI QLPQHYDYPG LRKTPAQLRL EFQSRQWDRV VAFQTRNPMH DATA SEQUENCE RAHRELTVRA AREANAKVLI HPVVGLTKPG DIDHHTRVRV YQEIIKRYPN DATA SEQUENCE GIAFLSLLPL AMRMSGDREA VWHAIIRKNY GASHFIVGRD HAGPGKNSKG DATA SEQUENCE VDFYGPYDAQ ELVESYKHEL DIEVVPFRMV TYLPDEDRYA PIDQIDTTKT DATA SEQUENCE RTLNISGTEL RRRLRVGGEI PEWFSYPEVV KILRESNPPR PKQGFSIVLG DATA SEQUENCE NSLTVSREQL SIALLSTFLQ FGGGRYYKIF EHNNKTELLS LIQDFIGSGS DATA SEQUENCE GLIIPNQWED DKDSVVGKQN VYLLDTSSSA DIQLESADEP ISHIVQKVVL DATA SEQUENCE FLEDNGFFVF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.332 177.300 0.054 0.000 1.155 2 P CA 0.000 63.131 63.100 0.051 0.000 0.800 2 P CB 0.000 31.727 31.700 0.045 0.000 0.726 3 A N 1.659 124.507 122.820 0.047 0.000 2.425 3 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 3 A C -2.101 175.519 177.584 0.060 0.000 1.077 3 A CA -0.690 51.372 52.037 0.042 0.000 0.781 3 A CB -0.746 18.272 19.000 0.030 0.000 1.020 3 A HN 0.405 nan 8.150 nan 0.000 0.494 4 P HA 0.048 nan 4.420 nan 0.000 0.272 4 P C -0.483 176.896 177.300 0.130 0.000 1.223 4 P CA 0.017 63.167 63.100 0.084 0.000 0.784 4 P CB 0.264 31.992 31.700 0.046 0.000 0.923 5 H N 0.947 120.058 119.070 0.069 0.000 3.125 5 H HA 0.194 4.750 4.556 -0.000 0.000 0.310 5 H C 1.751 177.123 175.328 0.073 0.000 0.980 5 H CA 2.477 58.580 56.048 0.091 0.000 1.422 5 H CB -0.561 29.301 29.762 0.167 0.000 1.432 5 H HN 0.806 nan 8.280 nan 0.000 0.577 6 G N 2.408 111.089 108.800 -0.198 0.000 2.241 6 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 6 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 6 G C 1.273 176.136 174.900 -0.062 0.000 0.998 6 G CA 0.781 45.803 45.100 -0.131 0.000 0.621 6 G HN 1.763 nan 8.290 nan 0.000 0.519 7 G N -0.903 107.881 108.800 -0.026 0.000 2.234 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 7 G C 0.251 175.148 174.900 -0.005 0.000 0.997 7 G CA 0.515 45.608 45.100 -0.012 0.000 0.623 7 G HN 1.463 nan 8.290 nan 0.000 0.514 8 I N 1.181 121.748 120.570 -0.005 0.000 2.418 8 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 8 I C -0.151 175.962 176.117 -0.006 0.000 1.008 8 I CA -1.109 60.185 61.300 -0.009 0.000 1.104 8 I CB 1.904 39.893 38.000 -0.018 0.000 1.264 8 I HN 0.069 nan 8.210 nan 0.000 0.438 9 L N 7.017 128.230 121.223 -0.017 0.000 2.433 9 L HA 0.135 4.475 4.340 -0.000 0.000 0.275 9 L C 0.550 177.397 176.870 -0.039 0.000 1.128 9 L CA 0.428 55.249 54.840 -0.031 0.000 0.875 9 L CB 0.177 42.202 42.059 -0.055 0.000 1.171 9 L HN 0.509 nan 8.230 nan 0.000 0.463 10 Q N 3.199 122.979 119.800 -0.034 0.000 3.170 10 Q HA 0.064 4.404 4.340 -0.000 0.000 0.346 10 Q C -0.525 175.439 176.000 -0.060 0.000 1.333 10 Q CA -0.053 55.726 55.803 -0.041 0.000 0.958 10 Q CB -0.427 28.292 28.738 -0.031 0.000 1.600 10 Q HN 0.569 nan 8.270 nan 0.000 0.482 11 D N 1.194 121.552 120.400 -0.070 0.000 2.398 11 D HA 0.003 4.643 4.640 -0.000 0.000 0.250 11 D C 0.818 177.078 176.300 -0.066 0.000 1.287 11 D CA -0.006 53.945 54.000 -0.082 0.000 0.992 11 D CB 0.263 41.011 40.800 -0.088 0.000 1.071 11 D HN 0.291 nan 8.370 nan 0.000 0.514 12 L N 3.600 124.784 121.223 -0.065 0.000 2.376 12 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 12 L C 2.020 178.858 176.870 -0.053 0.000 1.133 12 L CA 0.030 54.838 54.840 -0.055 0.000 0.816 12 L CB -0.128 41.898 42.059 -0.054 0.000 0.933 12 L HN 0.470 nan 8.230 nan 0.000 0.449 13 I N 0.653 121.187 120.570 -0.060 0.000 2.252 13 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 13 I C 2.811 178.898 176.117 -0.050 0.000 1.102 13 I CA 1.588 62.854 61.300 -0.056 0.000 1.385 13 I CB -1.139 36.823 38.000 -0.062 0.000 1.064 13 I HN 0.188 nan 8.210 nan 0.000 0.414 14 A N 0.633 123.422 122.820 -0.052 0.000 1.873 14 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 14 A C 2.542 180.102 177.584 -0.040 0.000 1.186 14 A CA 1.386 53.395 52.037 -0.046 0.000 0.616 14 A CB -0.641 18.329 19.000 -0.051 0.000 0.823 14 A HN 0.299 nan 8.150 nan 0.000 0.442 15 R N -0.132 120.344 120.500 -0.040 0.000 2.083 15 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 15 R C 0.143 176.425 176.300 -0.030 0.000 1.137 15 R CA 1.940 58.019 56.100 -0.034 0.000 0.951 15 R CB -0.304 29.975 30.300 -0.035 0.000 0.851 15 R HN 0.379 nan 8.270 nan 0.000 0.434 16 D N -0.000 120.381 120.400 -0.032 0.000 2.370 16 D HA 0.119 4.759 4.640 -0.000 0.000 0.230 16 D C 1.003 177.286 176.300 -0.027 0.000 1.143 16 D CA 0.417 54.400 54.000 -0.027 0.000 0.834 16 D CB 0.680 41.463 40.800 -0.028 0.000 0.944 16 D HN 0.318 nan 8.370 nan 0.000 0.504 17 A N 0.450 123.253 122.820 -0.029 0.000 1.892 17 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 17 A C 1.919 179.490 177.584 -0.023 0.000 1.188 17 A CA 0.978 52.998 52.037 -0.028 0.000 0.631 17 A CB -0.583 18.400 19.000 -0.028 0.000 0.822 17 A HN 0.341 nan 8.150 nan 0.000 0.447 18 L N -1.358 119.853 121.223 -0.019 0.000 2.627 18 L HA 0.023 4.363 4.340 -0.000 0.000 0.233 18 L C 1.703 178.564 176.870 -0.014 0.000 1.144 18 L CA 0.520 55.350 54.840 -0.016 0.000 0.892 18 L CB -0.202 41.849 42.059 -0.014 0.000 1.039 18 L HN 0.361 nan 8.230 nan 0.000 0.442 19 K N -0.235 120.156 120.400 -0.015 0.000 2.367 19 K HA 0.025 4.345 4.320 -0.000 0.000 0.195 19 K C 1.698 178.289 176.600 -0.015 0.000 1.060 19 K CA -0.174 56.105 56.287 -0.013 0.000 1.022 19 K CB 0.472 32.964 32.500 -0.013 0.000 0.894 19 K HN 0.080 nan 8.250 nan 0.000 0.540 20 K N 2.176 122.564 120.400 -0.020 0.000 2.032 20 K HA -0.243 4.077 4.320 -0.000 0.000 0.218 20 K C 1.446 178.035 176.600 -0.019 0.000 1.054 20 K CA 2.160 58.433 56.287 -0.024 0.000 0.941 20 K CB -0.129 32.355 32.500 -0.027 0.000 0.720 20 K HN 0.181 nan 8.250 nan 0.000 0.449 21 N N -0.275 118.417 118.700 -0.013 0.000 2.149 21 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 21 N C 1.544 177.052 175.510 -0.002 0.000 1.019 21 N CA 1.420 54.466 53.050 -0.007 0.000 0.857 21 N CB -0.008 38.476 38.487 -0.005 0.000 0.997 21 N HN 0.282 nan 8.380 nan 0.000 0.426 22 E N 0.879 121.078 120.200 -0.003 0.000 2.046 22 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 22 E C 1.954 178.557 176.600 0.005 0.000 0.982 22 E CA 0.594 56.995 56.400 0.003 0.000 0.800 22 E CB -0.165 29.536 29.700 0.002 0.000 0.756 22 E HN 0.281 nan 8.360 nan 0.000 0.449 23 L N 0.293 121.515 121.223 -0.002 0.000 2.046 23 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 23 L C 2.395 179.262 176.870 -0.004 0.000 1.077 23 L CA 0.819 55.658 54.840 -0.003 0.000 0.747 23 L CB -0.355 41.695 42.059 -0.014 0.000 0.896 23 L HN 0.171 nan 8.230 nan 0.000 0.432 24 L N -0.866 120.349 121.223 -0.013 0.000 2.012 24 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 24 L C 2.906 179.787 176.870 0.019 0.000 1.073 24 L CA 1.691 56.524 54.840 -0.012 0.000 0.748 24 L CB -0.312 41.739 42.059 -0.014 0.000 0.891 24 L HN 0.307 nan 8.230 nan 0.000 0.431 25 S N -0.574 115.139 115.700 0.022 0.000 2.359 25 S HA -0.304 4.166 4.470 -0.000 0.000 0.224 25 S C 1.924 176.553 174.600 0.049 0.000 1.035 25 S CA 1.969 60.190 58.200 0.034 0.000 1.018 25 S CB -0.245 62.970 63.200 0.024 0.000 0.876 25 S HN 0.495 nan 8.310 nan 0.000 0.448 26 E N 0.413 120.639 120.200 0.043 0.000 2.058 26 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 26 E C 2.136 178.790 176.600 0.090 0.000 0.997 26 E CA 1.161 57.595 56.400 0.056 0.000 0.801 26 E CB -0.503 29.224 29.700 0.045 0.000 0.746 26 E HN 0.625 nan 8.360 nan 0.000 0.450 27 A N 0.501 123.374 122.820 0.088 0.000 2.024 27 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 27 A C 1.809 179.565 177.584 0.286 0.000 1.164 27 A CA 1.495 53.624 52.037 0.154 0.000 0.643 27 A CB -0.280 18.721 19.000 0.001 0.000 0.806 27 A HN 0.368 nan 8.150 nan 0.000 0.451 28 Q N 0.354 120.269 119.800 0.193 0.000 2.204 28 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 28 Q C 0.090 176.154 176.000 0.108 0.000 0.861 28 Q CA 0.122 56.038 55.803 0.188 0.000 0.971 28 Q CB 0.307 29.136 28.738 0.151 0.000 1.095 28 Q HN 0.712 nan 8.270 nan 0.000 0.486 29 S N -0.307 115.450 115.700 0.095 0.000 2.601 29 S HA 0.114 4.584 4.470 -0.000 0.000 0.271 29 S C 1.114 175.744 174.600 0.051 0.000 1.305 29 S CA -0.348 57.889 58.200 0.062 0.000 1.022 29 S CB 1.535 64.769 63.200 0.057 0.000 0.940 29 S HN 0.244 nan 8.310 nan 0.000 0.525 30 S N -0.048 115.671 115.700 0.033 0.000 2.660 30 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 30 S C 0.192 174.807 174.600 0.024 0.000 0.963 30 S CA 0.199 58.412 58.200 0.020 0.000 0.932 30 S CB -0.326 62.881 63.200 0.012 0.000 0.775 30 S HN 0.751 nan 8.310 nan 0.000 0.531 31 D N 0.436 120.856 120.400 0.035 0.000 2.479 31 D HA 0.316 4.956 4.640 -0.000 0.000 0.221 31 D C 0.389 176.719 176.300 0.049 0.000 1.104 31 D CA -0.211 53.809 54.000 0.035 0.000 0.849 31 D CB 0.408 41.226 40.800 0.029 0.000 1.072 31 D HN 0.443 nan 8.370 nan 0.000 0.502 32 I N 1.724 122.335 120.570 0.068 0.000 2.634 32 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 32 I C -0.278 175.908 176.117 0.116 0.000 1.124 32 I CA -0.558 60.798 61.300 0.093 0.000 1.417 32 I CB 0.870 38.941 38.000 0.119 0.000 1.396 32 I HN -0.248 nan 8.210 nan 0.000 0.571 33 L N 8.036 129.344 121.223 0.141 0.000 2.416 33 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 33 L C -0.691 176.355 176.870 0.292 0.000 1.161 33 L CA 0.446 55.415 54.840 0.214 0.000 0.845 33 L CB 0.991 43.169 42.059 0.199 0.000 1.119 33 L HN 0.359 nan 8.230 nan 0.000 0.464 34 V N 5.089 125.182 119.914 0.297 0.000 2.656 34 V HA 0.425 4.545 4.120 -0.000 0.000 0.307 34 V C -1.053 175.117 176.094 0.127 0.000 1.051 34 V CA -0.766 61.666 62.300 0.221 0.000 0.893 34 V CB 1.946 33.769 31.823 0.000 0.000 0.999 34 V HN 0.837 nan 8.190 nan 0.000 0.426 35 W N 4.790 126.027 121.300 -0.105 0.000 2.683 35 W HA 0.483 5.143 4.660 -0.000 0.000 0.329 35 W C -0.976 175.476 176.519 -0.111 0.000 1.037 35 W CA -0.749 56.381 57.345 -0.359 0.000 1.232 35 W CB 1.920 31.030 29.460 -0.582 0.000 1.390 35 W HN 0.689 nan 8.180 nan 0.000 0.465 36 N N 5.337 123.602 118.700 -0.725 0.000 2.406 36 N HA 0.242 4.982 4.740 -0.000 0.000 0.251 36 N C -0.103 175.042 175.510 -0.609 0.000 1.069 36 N CA -0.120 52.659 53.050 -0.452 0.000 0.947 36 N CB 0.627 38.883 38.487 -0.385 0.000 1.111 36 N HN 0.402 nan 8.380 nan 0.000 0.497 37 L N 1.823 122.968 121.223 -0.131 0.000 2.529 37 L HA 0.030 4.370 4.340 -0.000 0.000 0.287 37 L C 1.375 178.257 176.870 0.019 0.000 1.241 37 L CA 0.028 54.919 54.840 0.085 0.000 0.857 37 L CB -0.101 42.055 42.059 0.161 0.000 1.113 37 L HN 0.604 nan 8.230 nan 0.000 0.504 38 T N -0.742 113.893 114.554 0.135 0.000 2.824 38 T HA 0.289 4.639 4.350 -0.000 0.000 0.277 38 T C -1.863 172.919 174.700 0.136 0.000 0.975 38 T CA -1.754 60.413 62.100 0.111 0.000 0.966 38 T CB 1.372 70.354 68.868 0.189 0.000 1.054 38 T HN 0.319 nan 8.240 nan 0.000 0.533 39 P HA -0.076 nan 4.420 nan 0.000 0.214 39 P C 1.716 179.112 177.300 0.161 0.000 1.163 39 P CA 1.109 64.295 63.100 0.143 0.000 0.889 39 P CB 0.033 31.822 31.700 0.147 0.000 0.790 40 R N -0.270 120.344 120.500 0.189 0.000 2.115 40 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 40 R C 2.262 178.673 176.300 0.186 0.000 1.111 40 R CA 1.379 57.569 56.100 0.151 0.000 0.976 40 R CB -0.342 29.990 30.300 0.053 0.000 0.870 40 R HN 0.240 nan 8.270 nan 0.000 0.445 41 Q N 0.032 119.958 119.800 0.209 0.000 2.167 41 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 41 Q C 2.096 178.247 176.000 0.252 0.000 0.970 41 Q CA 1.144 57.097 55.803 0.249 0.000 0.855 41 Q CB 0.049 28.920 28.738 0.221 0.000 0.911 41 Q HN 0.377 nan 8.270 nan 0.000 0.438 42 L N -0.507 120.825 121.223 0.182 0.000 2.217 42 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 42 L C 2.219 179.161 176.870 0.120 0.000 1.107 42 L CA 0.451 55.371 54.840 0.133 0.000 0.783 42 L CB -0.115 42.000 42.059 0.093 0.000 0.919 42 L HN 0.393 nan 8.230 nan 0.000 0.442 43 C N -0.430 118.954 119.300 0.140 0.000 2.466 43 C HA -0.116 4.344 4.460 -0.000 0.000 0.278 43 C C 2.363 177.416 174.990 0.105 0.000 1.288 43 C CA 0.436 59.522 59.018 0.114 0.000 1.722 43 C CB -0.560 27.255 27.740 0.125 0.000 2.017 43 C HN 0.539 nan 8.230 nan 0.000 0.488 44 D N 0.607 121.137 120.400 0.216 0.000 2.097 44 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 44 D C 1.906 178.265 176.300 0.099 0.000 0.984 44 D CA 0.846 55.026 54.000 0.301 0.000 0.826 44 D CB -0.530 40.581 40.800 0.519 0.000 0.973 44 D HN 0.415 nan 8.370 nan 0.000 0.460 45 I N 0.906 121.572 120.570 0.160 0.000 2.335 45 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 45 I C 2.151 178.233 176.117 -0.059 0.000 1.129 45 I CA 1.237 62.566 61.300 0.048 0.000 1.402 45 I CB 0.106 38.230 38.000 0.206 0.000 1.069 45 I HN 0.002 nan 8.210 nan 0.000 0.424 46 E N 0.210 120.376 120.200 -0.057 0.000 2.208 46 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 46 E C 2.065 178.554 176.600 -0.184 0.000 0.988 46 E CA 0.599 56.944 56.400 -0.092 0.000 0.828 46 E CB 0.183 29.860 29.700 -0.039 0.000 0.763 46 E HN 0.398 nan 8.360 nan 0.000 0.478 47 L N 0.801 121.810 121.223 -0.357 0.000 2.341 47 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 47 L C 2.000 178.532 176.870 -0.563 0.000 1.115 47 L CA 0.792 55.241 54.840 -0.652 0.000 0.820 47 L CB -0.329 40.845 42.059 -1.475 0.000 0.944 47 L HN 0.299 nan 8.230 nan 0.000 0.452 48 I N -0.704 119.658 120.570 -0.347 0.000 2.296 48 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 48 I C 2.307 178.349 176.117 -0.125 0.000 1.087 48 I CA 0.723 61.942 61.300 -0.135 0.000 1.393 48 I CB -0.143 37.760 38.000 -0.162 0.000 1.093 48 I HN 0.100 nan 8.210 nan 0.000 0.421 49 L N 1.594 122.739 121.223 -0.130 0.000 2.187 49 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 49 L C 1.661 178.469 176.870 -0.104 0.000 1.100 49 L CA 1.300 56.080 54.840 -0.101 0.000 0.765 49 L CB -0.813 41.195 42.059 -0.085 0.000 0.904 49 L HN 0.523 nan 8.230 nan 0.000 0.437 50 N N -0.540 118.082 118.700 -0.129 0.000 2.230 50 N HA 0.090 4.830 4.740 -0.000 0.000 0.202 50 N C 1.128 176.534 175.510 -0.174 0.000 1.119 50 N CA 0.587 53.552 53.050 -0.142 0.000 0.851 50 N CB 0.613 39.014 38.487 -0.144 0.000 0.990 50 N HN 0.172 nan 8.380 nan 0.000 0.497 51 G N -1.324 107.395 108.800 -0.135 0.000 2.176 51 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 51 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 51 G C 1.014 175.847 174.900 -0.111 0.000 0.979 51 G CA 0.208 45.244 45.100 -0.108 0.000 0.641 51 G HN 0.661 nan 8.290 nan 0.000 0.530 52 G N -0.199 108.498 108.800 -0.171 0.000 2.422 52 G HA2 0.125 4.085 3.960 -0.000 0.000 0.218 52 G HA3 0.125 4.085 3.960 -0.000 0.000 0.218 52 G C 1.057 176.124 174.900 0.279 0.000 1.140 52 G CA 1.278 46.320 45.100 -0.097 0.000 0.775 52 G HN 0.419 nan 8.290 nan 0.000 0.545 53 F N 1.983 122.026 119.950 0.154 0.000 2.660 53 F HA 0.389 4.916 4.527 -0.000 0.000 0.297 53 F C 1.153 177.091 175.800 0.230 0.000 1.132 53 F CA -1.560 56.661 58.000 0.369 0.000 1.372 53 F CB -0.546 38.654 39.000 0.335 0.000 1.003 53 F HN -0.142 nan 8.300 nan 0.000 0.524 54 S N 3.554 119.443 115.700 0.316 0.000 2.558 54 S HA -0.019 4.451 4.470 -0.000 0.000 0.291 54 S C -1.092 173.685 174.600 0.294 0.000 1.306 54 S CA -0.501 57.812 58.200 0.189 0.000 1.056 54 S CB 0.496 63.776 63.200 0.133 0.000 0.836 54 S HN 0.176 nan 8.310 nan 0.000 0.504 55 P HA 0.066 nan 4.420 nan 0.000 0.241 55 P C -0.089 177.155 177.300 -0.094 0.000 1.191 55 P CA 0.057 63.154 63.100 -0.005 0.000 0.771 55 P CB 0.040 31.719 31.700 -0.035 0.000 0.929 56 L N 1.384 122.489 121.223 -0.197 0.000 2.554 56 L HA -0.007 4.333 4.340 -0.000 0.000 0.293 56 L C 1.573 178.379 176.870 -0.106 0.000 1.252 56 L CA 1.716 56.424 54.840 -0.220 0.000 0.862 56 L CB -0.485 41.390 42.059 -0.305 0.000 1.113 56 L HN 0.083 nan 8.230 nan 0.000 0.510 57 T N -1.614 112.870 114.554 -0.117 0.000 3.475 57 T HA 0.646 4.996 4.350 -0.000 0.000 0.310 57 T C 0.151 174.788 174.700 -0.104 0.000 0.963 57 T CA 0.058 62.103 62.100 -0.091 0.000 0.985 57 T CB -0.140 68.689 68.868 -0.065 0.000 1.198 57 T HN 0.954 nan 8.240 nan 0.000 0.508 58 G N 0.689 109.392 108.800 -0.161 0.000 2.321 58 G HA2 0.469 4.429 3.960 -0.000 0.000 0.296 58 G HA3 0.469 4.429 3.960 -0.000 0.000 0.296 58 G C -1.931 172.805 174.900 -0.274 0.000 1.287 58 G CA -1.015 43.976 45.100 -0.182 0.000 0.846 58 G HN 0.144 nan 8.290 nan 0.000 0.508 59 F N 0.854 120.816 119.950 0.020 0.000 2.384 59 F HA 0.535 5.062 4.527 -0.000 0.000 0.338 59 F C 1.278 177.085 175.800 0.011 0.000 1.103 59 F CA -0.657 57.349 58.000 0.010 0.000 1.157 59 F CB 1.198 40.190 39.000 -0.014 0.000 1.167 59 F HN 0.170 nan 8.300 nan 0.000 0.529 60 L N 3.614 124.941 121.223 0.174 0.000 2.559 60 L HA -0.011 4.329 4.340 -0.000 0.000 0.282 60 L C 0.585 177.607 176.870 0.255 0.000 1.232 60 L CA 0.086 55.014 54.840 0.148 0.000 0.885 60 L CB -0.184 41.969 42.059 0.156 0.000 1.131 60 L HN 0.765 nan 8.230 nan 0.000 0.498 61 N N 1.701 120.509 118.700 0.179 0.000 2.413 61 N HA 0.067 4.807 4.740 -0.000 0.000 0.266 61 N C 0.520 176.012 175.510 -0.029 0.000 1.238 61 N CA -0.901 52.257 53.050 0.180 0.000 0.972 61 N CB 1.213 39.743 38.487 0.072 0.000 1.210 61 N HN 0.632 nan 8.380 nan 0.000 0.547 62 E N 0.214 120.076 120.200 -0.564 0.000 2.130 62 E HA -0.323 4.027 4.350 -0.000 0.000 0.196 62 E C 1.547 177.992 176.600 -0.258 0.000 0.998 62 E CA 1.364 57.217 56.400 -0.911 0.000 0.806 62 E CB -0.134 28.972 29.700 -0.989 0.000 0.738 62 E HN 0.687 nan 8.360 nan 0.000 0.459 63 N N -0.174 118.430 118.700 -0.160 0.000 2.058 63 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 63 N C 1.564 177.042 175.510 -0.053 0.000 1.037 63 N CA 1.427 54.424 53.050 -0.088 0.000 0.848 63 N CB 0.025 38.472 38.487 -0.066 0.000 1.021 63 N HN 0.118 nan 8.380 nan 0.000 0.422 64 D N -0.249 120.136 120.400 -0.025 0.000 2.097 64 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 64 D C 1.712 178.032 176.300 0.034 0.000 0.984 64 D CA 0.753 54.745 54.000 -0.014 0.000 0.826 64 D CB -0.471 40.312 40.800 -0.028 0.000 0.973 64 D HN 0.384 nan 8.370 nan 0.000 0.460 65 Y N 1.651 121.940 120.300 -0.017 0.000 2.114 65 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 65 Y C 2.529 178.443 175.900 0.024 0.000 1.165 65 Y CA 2.062 60.197 58.100 0.057 0.000 1.148 65 Y CB -0.759 37.829 38.460 0.212 0.000 0.972 65 Y HN -0.112 nan 8.280 nan 0.000 0.504 66 S N -1.134 114.423 115.700 -0.238 0.000 2.359 66 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 66 S C 2.424 176.883 174.600 -0.235 0.000 1.035 66 S CA 1.764 59.768 58.200 -0.327 0.000 1.018 66 S CB -1.043 62.065 63.200 -0.155 0.000 0.876 66 S HN 0.626 nan 8.310 nan 0.000 0.448 67 S N -0.084 115.534 115.700 -0.138 0.000 2.368 67 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 67 S C 1.816 176.362 174.600 -0.090 0.000 1.030 67 S CA 1.387 59.532 58.200 -0.092 0.000 0.999 67 S CB -0.511 62.656 63.200 -0.055 0.000 0.844 67 S HN 0.419 nan 8.310 nan 0.000 0.459 68 V N 1.343 121.203 119.914 -0.089 0.000 2.407 68 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 68 V C 2.373 178.384 176.094 -0.138 0.000 1.055 68 V CA 1.706 63.975 62.300 -0.053 0.000 1.049 68 V CB -0.594 31.249 31.823 0.033 0.000 0.662 68 V HN 0.401 nan 8.190 nan 0.000 0.455 69 V N 0.698 120.459 119.914 -0.256 0.000 2.307 69 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 69 V C 2.606 178.589 176.094 -0.184 0.000 1.045 69 V CA 2.488 64.618 62.300 -0.283 0.000 1.024 69 V CB -0.920 30.640 31.823 -0.439 0.000 0.651 69 V HN 0.799 nan 8.190 nan 0.000 0.449 70 T N -3.979 110.482 114.554 -0.155 0.000 3.057 70 T HA 0.017 4.367 4.350 -0.000 0.000 0.254 70 T C 1.175 175.842 174.700 -0.055 0.000 1.094 70 T CA 0.822 62.865 62.100 -0.094 0.000 1.088 70 T CB 0.088 68.905 68.868 -0.085 0.000 0.934 70 T HN 0.338 nan 8.240 nan 0.000 0.497 71 D N 0.404 120.772 120.400 -0.052 0.000 2.479 71 D HA 0.260 4.900 4.640 -0.000 0.000 0.216 71 D C 0.532 176.832 176.300 0.000 0.000 1.110 71 D CA 0.183 54.173 54.000 -0.016 0.000 0.841 71 D CB 0.448 41.238 40.800 -0.016 0.000 1.040 71 D HN 0.229 nan 8.370 nan 0.000 0.505 72 S N 0.210 115.896 115.700 -0.023 0.000 3.521 72 S HA -0.242 4.228 4.470 -0.000 0.000 0.328 72 S C 0.374 174.961 174.600 -0.021 0.000 1.165 72 S CA 0.846 59.029 58.200 -0.030 0.000 0.941 72 S CB -0.900 62.306 63.200 0.011 0.000 0.951 72 S HN 0.362 nan 8.310 nan 0.000 0.539 73 R N -0.870 119.639 120.500 0.015 0.000 2.740 73 R HA 0.644 4.984 4.340 -0.000 0.000 0.273 73 R C -0.255 176.072 176.300 0.045 0.000 0.998 73 R CA -0.958 55.169 56.100 0.045 0.000 0.900 73 R CB 1.099 31.409 30.300 0.016 0.000 1.223 73 R HN 0.107 nan 8.270 nan 0.000 0.466 74 L N 1.052 122.305 121.223 0.049 0.000 2.475 74 L HA 0.206 4.546 4.340 -0.000 0.000 0.253 74 L C 1.688 178.543 176.870 -0.025 0.000 1.198 74 L CA 0.106 54.934 54.840 -0.018 0.000 0.814 74 L CB 0.614 42.633 42.059 -0.068 0.000 1.134 74 L HN 0.891 nan 8.230 nan 0.000 0.478 75 A N 0.981 123.777 122.820 -0.041 0.000 1.948 75 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 75 A C 1.606 179.172 177.584 -0.030 0.000 1.177 75 A CA 2.008 54.023 52.037 -0.036 0.000 0.636 75 A CB -0.719 18.256 19.000 -0.041 0.000 0.815 75 A HN 0.950 nan 8.150 nan 0.000 0.449 76 D N -2.184 118.196 120.400 -0.034 0.000 2.363 76 D HA 0.255 4.895 4.640 -0.000 0.000 0.226 76 D C 1.176 177.463 176.300 -0.022 0.000 1.020 76 D CA 1.131 55.113 54.000 -0.030 0.000 0.892 76 D CB -0.599 40.178 40.800 -0.039 0.000 0.900 76 D HN 0.900 nan 8.370 nan 0.000 0.531 77 G N -0.762 108.030 108.800 -0.014 0.000 2.194 77 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 77 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 77 G C 0.415 175.318 174.900 0.006 0.000 0.987 77 G CA 0.168 45.266 45.100 -0.003 0.000 0.635 77 G HN 0.449 nan 8.290 nan 0.000 0.520 78 T N 2.133 116.690 114.554 0.005 0.000 2.867 78 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 78 T C 0.595 175.373 174.700 0.131 0.000 0.989 78 T CA 0.103 62.218 62.100 0.026 0.000 1.159 78 T CB 1.346 70.218 68.868 0.006 0.000 0.928 78 T HN 0.710 nan 8.240 nan 0.000 0.538 79 L N 5.514 126.829 121.223 0.153 0.000 2.584 79 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 79 L C -0.679 176.352 176.870 0.268 0.000 1.195 79 L CA 0.397 55.295 54.840 0.096 0.000 0.920 79 L CB -0.386 41.655 42.059 -0.031 0.000 1.173 79 L HN 0.728 nan 8.230 nan 0.000 0.489 80 W N 5.845 127.089 121.300 -0.093 0.000 3.473 80 W HA 0.137 4.797 4.660 -0.000 0.000 0.324 80 W C 0.176 176.595 176.519 -0.168 0.000 1.099 80 W CA 0.109 57.394 57.345 -0.099 0.000 1.277 80 W CB 1.744 31.172 29.460 -0.053 0.000 1.216 80 W HN 0.719 nan 8.180 nan 0.000 0.423 81 T N 1.117 115.409 114.554 -0.437 0.000 3.044 81 T HA 0.201 4.551 4.350 -0.000 0.000 0.255 81 T C 0.673 175.122 174.700 -0.418 0.000 1.073 81 T CA 0.520 62.420 62.100 -0.333 0.000 1.125 81 T CB 0.622 69.335 68.868 -0.258 0.000 0.908 81 T HN 0.128 nan 8.240 nan 0.000 0.480 82 I N 4.049 124.155 120.570 -0.773 0.000 2.339 82 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 82 I C -2.580 173.334 176.117 -0.338 0.000 0.994 82 I CA -3.562 57.297 61.300 -0.735 0.000 1.191 82 I CB 1.349 38.437 38.000 -1.521 0.000 1.343 82 I HN 0.030 nan 8.210 nan 0.000 0.458 83 P HA 0.228 nan 4.420 nan 0.000 0.276 83 P C -0.772 176.565 177.300 0.062 0.000 1.243 83 P CA -0.201 62.961 63.100 0.105 0.000 0.768 83 P CB 1.186 33.039 31.700 0.256 0.000 0.856 84 I N 4.322 124.957 120.570 0.107 0.000 2.359 84 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 84 I C 0.929 177.159 176.117 0.189 0.000 1.018 84 I CA -0.246 61.139 61.300 0.141 0.000 1.173 84 I CB 0.724 38.827 38.000 0.171 0.000 1.326 84 I HN 0.367 nan 8.210 nan 0.000 0.462 85 T N 3.441 118.031 114.554 0.061 0.000 2.916 85 T HA 0.646 4.996 4.350 -0.000 0.000 0.292 85 T C -0.649 173.847 174.700 -0.339 0.000 1.055 85 T CA -0.822 61.184 62.100 -0.157 0.000 1.009 85 T CB 2.398 70.732 68.868 -0.891 0.000 1.118 85 T HN 0.216 nan 8.240 nan 0.000 0.497 86 L N 3.467 124.318 121.223 -0.619 0.000 2.270 86 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 86 L C -0.612 175.925 176.870 -0.555 0.000 1.059 86 L CA -0.469 53.837 54.840 -0.890 0.000 0.839 86 L CB 0.023 41.355 42.059 -1.212 0.000 1.221 86 L HN 0.768 nan 8.230 nan 0.000 0.431 87 D N 5.251 125.421 120.400 -0.384 0.000 2.316 87 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 87 D C 0.050 176.237 176.300 -0.189 0.000 1.171 87 D CA -0.340 53.581 54.000 -0.131 0.000 0.856 87 D CB 1.652 42.485 40.800 0.056 0.000 1.090 87 D HN 0.301 nan 8.370 nan 0.000 0.476 88 V N -0.603 119.184 119.914 -0.212 0.000 3.181 88 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 88 V C -0.387 175.776 176.094 0.116 0.000 1.173 88 V CA -1.096 61.014 62.300 -0.316 0.000 1.052 88 V CB 1.754 33.225 31.823 -0.586 0.000 1.123 88 V HN 0.606 nan 8.190 nan 0.000 0.454 89 D N -0.777 119.769 120.400 0.243 0.000 2.388 89 D HA 0.217 4.857 4.640 -0.000 0.000 0.254 89 D C 0.833 177.215 176.300 0.137 0.000 1.111 89 D CA -0.098 54.068 54.000 0.278 0.000 0.993 89 D CB 1.385 42.342 40.800 0.262 0.000 1.118 89 D HN 0.853 nan 8.370 nan 0.000 0.502 90 E N 0.205 120.447 120.200 0.070 0.000 2.097 90 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 90 E C 1.864 178.334 176.600 -0.218 0.000 1.000 90 E CA 1.629 57.803 56.400 -0.376 0.000 0.804 90 E CB -0.269 29.369 29.700 -0.104 0.000 0.740 90 E HN 0.537 nan 8.360 nan 0.000 0.454 91 A N 0.750 123.560 122.820 -0.017 0.000 1.849 91 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 91 A C 2.096 179.712 177.584 0.052 0.000 1.202 91 A CA 1.687 53.741 52.037 0.028 0.000 0.629 91 A CB -1.229 17.830 19.000 0.098 0.000 0.834 91 A HN 0.526 nan 8.150 nan 0.000 0.447 92 F N 0.930 120.890 119.950 0.016 0.000 2.095 92 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 92 F C 2.628 178.381 175.800 -0.078 0.000 1.104 92 F CA 1.151 59.172 58.000 0.035 0.000 1.232 92 F CB -0.758 38.345 39.000 0.172 0.000 0.987 92 F HN 0.273 nan 8.300 nan 0.000 0.475 93 A N 0.335 123.031 122.820 -0.207 0.000 1.903 93 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 93 A C 2.016 179.378 177.584 -0.370 0.000 1.191 93 A CA 2.326 54.147 52.037 -0.360 0.000 0.638 93 A CB -1.448 17.249 19.000 -0.505 0.000 0.823 93 A HN 0.653 nan 8.150 nan 0.000 0.451 94 N N -0.604 117.904 118.700 -0.319 0.000 2.519 94 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 94 N C 1.423 176.807 175.510 -0.211 0.000 1.062 94 N CA 0.994 53.903 53.050 -0.236 0.000 0.910 94 N CB -0.093 38.288 38.487 -0.177 0.000 0.958 94 N HN 0.700 nan 8.380 nan 0.000 0.445 95 Q N -0.054 119.573 119.800 -0.288 0.000 2.319 95 Q HA 0.217 4.557 4.340 -0.000 0.000 0.209 95 Q C -0.016 175.810 176.000 -0.289 0.000 0.884 95 Q CA 0.134 55.783 55.803 -0.257 0.000 0.938 95 Q CB 0.942 29.523 28.738 -0.262 0.000 1.098 95 Q HN 0.357 nan 8.270 nan 0.000 0.517 96 I N 1.532 121.893 120.570 -0.350 0.000 2.440 96 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 96 I C -0.127 175.897 176.117 -0.155 0.000 0.995 96 I CA -0.373 60.760 61.300 -0.278 0.000 1.306 96 I CB 1.068 38.873 38.000 -0.324 0.000 1.407 96 I HN -0.105 nan 8.210 nan 0.000 0.501 97 K N 8.031 128.370 120.400 -0.102 0.000 2.469 97 K HA 0.530 4.850 4.320 -0.000 0.000 0.254 97 K C -2.771 173.809 176.600 -0.034 0.000 0.939 97 K CA -1.735 54.516 56.287 -0.059 0.000 0.812 97 K CB 2.510 34.981 32.500 -0.049 0.000 1.301 97 K HN 0.150 nan 8.250 nan 0.000 0.433 98 P HA 0.035 nan 4.420 nan 0.000 0.269 98 P C -0.728 176.572 177.300 -0.000 0.000 1.217 98 P CA 0.547 63.647 63.100 0.000 0.000 0.783 98 P CB 0.417 32.122 31.700 0.008 0.000 0.898 99 D N -2.640 117.764 120.400 0.008 0.000 2.439 99 D HA -0.113 4.527 4.640 -0.000 0.000 0.172 99 D C -0.062 176.245 176.300 0.011 0.000 1.026 99 D CA 1.466 55.472 54.000 0.009 0.000 1.043 99 D CB -1.970 38.833 40.800 0.005 0.000 1.098 99 D HN 0.372 nan 8.370 nan 0.000 0.467 100 T N 1.004 115.561 114.554 0.005 0.000 2.903 100 T HA 0.290 4.640 4.350 -0.000 0.000 0.314 100 T C 0.666 175.384 174.700 0.029 0.000 1.078 100 T CA 0.219 62.323 62.100 0.007 0.000 1.114 100 T CB 0.841 69.697 68.868 -0.019 0.000 0.987 100 T HN 0.049 nan 8.240 nan 0.000 0.548 101 R N 1.762 122.289 120.500 0.045 0.000 2.393 101 R HA 0.539 4.879 4.340 -0.000 0.000 0.315 101 R C -0.659 175.704 176.300 0.105 0.000 0.952 101 R CA -0.512 55.630 56.100 0.069 0.000 0.842 101 R CB 1.180 31.517 30.300 0.061 0.000 1.163 101 R HN 0.537 nan 8.270 nan 0.000 0.450 102 I N 1.798 122.452 120.570 0.140 0.000 2.441 102 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 102 I C 0.081 176.328 176.117 0.217 0.000 0.994 102 I CA -0.986 60.443 61.300 0.216 0.000 1.144 102 I CB 2.099 40.275 38.000 0.292 0.000 1.314 102 I HN 0.559 nan 8.210 nan 0.000 0.445 103 A N 7.473 130.453 122.820 0.266 0.000 2.269 103 A HA 0.665 4.985 4.320 -0.000 0.000 0.302 103 A C -0.475 177.325 177.584 0.359 0.000 1.266 103 A CA -0.415 51.790 52.037 0.281 0.000 0.894 103 A CB 0.144 19.391 19.000 0.411 0.000 1.147 103 A HN 0.694 nan 8.150 nan 0.000 0.537 104 L N 3.364 124.720 121.223 0.221 0.000 2.257 104 L HA 0.448 4.788 4.340 -0.000 0.000 0.290 104 L C -0.811 176.124 176.870 0.108 0.000 1.044 104 L CA -0.199 54.791 54.840 0.249 0.000 0.810 104 L CB 0.432 42.625 42.059 0.223 0.000 1.193 104 L HN 0.619 nan 8.230 nan 0.000 0.425 105 F N 1.463 121.437 119.950 0.040 0.000 2.457 105 F HA 0.466 4.993 4.527 -0.000 0.000 0.330 105 F C 0.374 176.159 175.800 -0.025 0.000 1.069 105 F CA -0.479 57.518 58.000 -0.004 0.000 1.009 105 F CB 1.433 40.413 39.000 -0.033 0.000 1.276 105 F HN 0.379 nan 8.300 nan 0.000 0.492 106 Q N 1.158 121.044 119.800 0.143 0.000 2.310 106 Q HA 0.266 4.606 4.340 -0.000 0.000 0.270 106 Q C -1.238 174.809 176.000 0.079 0.000 1.025 106 Q CA -0.494 55.347 55.803 0.064 0.000 0.772 106 Q CB 1.270 30.010 28.738 0.004 0.000 1.253 106 Q HN 0.766 nan 8.270 nan 0.000 0.450 107 D N 3.179 123.601 120.400 0.037 0.000 3.012 107 D HA -0.202 4.438 4.640 -0.000 0.000 0.222 107 D C -0.650 175.665 176.300 0.025 0.000 1.167 107 D CA 1.591 55.606 54.000 0.024 0.000 0.854 107 D CB -0.687 40.139 40.800 0.044 0.000 1.107 107 D HN 0.960 nan 8.370 nan 0.000 0.421 108 D N -1.161 119.256 120.400 0.029 0.000 2.983 108 D HA -0.256 4.384 4.640 -0.000 0.000 0.225 108 D C 1.039 177.359 176.300 0.033 0.000 1.174 108 D CA 1.675 55.655 54.000 -0.034 0.000 0.831 108 D CB -0.671 40.062 40.800 -0.111 0.000 1.104 108 D HN 0.709 nan 8.370 nan 0.000 0.421 109 E N -0.825 119.499 120.200 0.207 0.000 2.583 109 E HA 0.159 4.509 4.350 -0.000 0.000 0.204 109 E C 0.499 177.289 176.600 0.317 0.000 0.860 109 E CA -0.115 56.416 56.400 0.219 0.000 1.473 109 E CB 0.903 30.666 29.700 0.105 0.000 1.469 109 E HN 0.141 nan 8.360 nan 0.000 0.788 110 I N 4.673 125.374 120.570 0.219 0.000 2.304 110 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 110 I C -2.329 173.634 176.117 -0.256 0.000 1.018 110 I CA -2.274 59.042 61.300 0.026 0.000 1.260 110 I CB 1.393 39.383 38.000 -0.016 0.000 1.390 110 I HN -0.061 nan 8.210 nan 0.000 0.475 111 P HA 0.139 nan 4.420 nan 0.000 0.281 111 P C 0.371 177.393 177.300 -0.464 0.000 1.286 111 P CA -0.122 62.377 63.100 -1.001 0.000 0.772 111 P CB 1.469 32.695 31.700 -0.790 0.000 0.862 112 I N 2.360 122.704 120.570 -0.376 0.000 2.385 112 I HA 0.165 4.335 4.170 -0.000 0.000 0.244 112 I C 1.310 177.357 176.117 -0.117 0.000 1.089 112 I CA 0.788 61.983 61.300 -0.175 0.000 1.410 112 I CB -1.051 36.898 38.000 -0.085 0.000 1.117 112 I HN 0.350 nan 8.210 nan 0.000 0.429 113 A N 0.289 123.057 122.820 -0.086 0.000 2.564 113 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 113 A C -1.407 176.185 177.584 0.013 0.000 1.102 113 A CA -0.440 51.582 52.037 -0.027 0.000 0.660 113 A CB 1.375 20.386 19.000 0.017 0.000 1.283 113 A HN -0.023 nan 8.150 nan 0.000 0.430 114 I N 1.925 122.516 120.570 0.034 0.000 2.382 114 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 114 I C -0.616 175.552 176.117 0.085 0.000 1.002 114 I CA -0.384 60.955 61.300 0.065 0.000 1.135 114 I CB 1.310 39.339 38.000 0.049 0.000 1.288 114 I HN 0.578 nan 8.210 nan 0.000 0.448 115 L N 7.069 128.364 121.223 0.120 0.000 2.292 115 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 115 L C -0.262 176.668 176.870 0.100 0.000 1.065 115 L CA 0.209 55.127 54.840 0.131 0.000 0.806 115 L CB 1.374 43.536 42.059 0.171 0.000 1.175 115 L HN 0.553 nan 8.230 nan 0.000 0.431 116 T N 4.917 119.520 114.554 0.081 0.000 2.853 116 T HA 0.283 4.633 4.350 -0.000 0.000 0.317 116 T C 0.255 174.991 174.700 0.060 0.000 1.059 116 T CA -0.389 61.747 62.100 0.060 0.000 0.954 116 T CB 0.844 69.737 68.868 0.043 0.000 0.994 116 T HN 0.410 nan 8.240 nan 0.000 0.479 117 V N 4.663 124.610 119.914 0.054 0.000 2.617 117 V HA -0.029 4.091 4.120 -0.000 0.000 0.304 117 V C 1.188 177.308 176.094 0.043 0.000 1.040 117 V CA 0.701 63.029 62.300 0.047 0.000 1.149 117 V CB 0.529 32.364 31.823 0.019 0.000 0.914 117 V HN 0.910 nan 8.190 nan 0.000 0.487 118 Q N 2.019 121.854 119.800 0.058 0.000 2.442 118 Q HA 0.182 4.522 4.340 -0.000 0.000 0.228 118 Q C -0.150 175.887 176.000 0.061 0.000 0.902 118 Q CA 0.494 56.328 55.803 0.052 0.000 0.933 118 Q CB 0.794 29.566 28.738 0.056 0.000 1.071 118 Q HN 1.029 nan 8.270 nan 0.000 0.562 119 D N -1.626 118.831 120.400 0.095 0.000 2.671 119 D HA 0.302 4.942 4.640 -0.000 0.000 0.273 119 D C -1.163 175.234 176.300 0.162 0.000 1.264 119 D CA -0.739 53.335 54.000 0.124 0.000 0.788 119 D CB 1.384 42.269 40.800 0.143 0.000 1.324 119 D HN -0.178 nan 8.370 nan 0.000 0.424 120 V N 1.208 121.222 119.914 0.166 0.000 2.462 120 V HA 0.487 4.607 4.120 -0.000 0.000 0.288 120 V C -1.229 174.985 176.094 0.200 0.000 1.020 120 V CA -0.730 61.636 62.300 0.111 0.000 0.857 120 V CB 0.473 32.299 31.823 0.004 0.000 1.013 120 V HN 0.631 nan 8.190 nan 0.000 0.431 121 Y N 1.500 121.827 120.300 0.045 0.000 2.598 121 Y HA 0.761 5.311 4.550 -0.000 0.000 0.340 121 Y C -0.167 175.698 175.900 -0.059 0.000 1.038 121 Y CA -1.481 56.628 58.100 0.015 0.000 1.100 121 Y CB 1.863 40.322 38.460 -0.002 0.000 1.281 121 Y HN 0.405 nan 8.280 nan 0.000 0.488 122 K N 4.503 124.883 120.400 -0.033 0.000 2.419 122 K HA 0.365 4.685 4.320 -0.000 0.000 0.244 122 K C -2.652 173.769 176.600 -0.300 0.000 1.045 122 K CA -2.124 53.949 56.287 -0.357 0.000 1.004 122 K CB 0.533 32.819 32.500 -0.358 0.000 1.376 122 K HN 0.604 nan 8.250 nan 0.000 0.460 123 P HA -0.076 nan 4.420 nan 0.000 0.269 123 P C -1.003 176.176 177.300 -0.202 0.000 1.211 123 P CA 0.007 62.928 63.100 -0.297 0.000 0.781 123 P CB 0.518 31.745 31.700 -0.787 0.000 0.877 124 N N 1.032 119.715 118.700 -0.029 0.000 2.521 124 N HA 0.041 4.781 4.740 -0.000 0.000 0.236 124 N C 1.162 176.662 175.510 -0.016 0.000 1.067 124 N CA -0.504 52.532 53.050 -0.023 0.000 0.939 124 N CB 0.164 38.667 38.487 0.026 0.000 1.201 124 N HN 0.180 nan 8.380 nan 0.000 0.511 125 K N 0.918 121.241 120.400 -0.129 0.000 2.218 125 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 125 K C 1.237 177.865 176.600 0.046 0.000 1.046 125 K CA 1.425 57.571 56.287 -0.234 0.000 0.933 125 K CB -0.008 31.998 32.500 -0.824 0.000 0.728 125 K HN 0.558 nan 8.250 nan 0.000 0.454 126 T N 1.834 116.518 114.554 0.218 0.000 2.708 126 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 126 T C 1.957 176.760 174.700 0.173 0.000 1.037 126 T CA 1.042 63.327 62.100 0.308 0.000 1.146 126 T CB -0.140 68.858 68.868 0.217 0.000 0.865 126 T HN 0.155 nan 8.240 nan 0.000 0.435 127 I N 0.906 121.535 120.570 0.099 0.000 2.179 127 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 127 I C 2.769 178.899 176.117 0.020 0.000 1.088 127 I CA 1.464 62.791 61.300 0.045 0.000 1.357 127 I CB -0.423 37.586 38.000 0.015 0.000 1.051 127 I HN 0.333 nan 8.210 nan 0.000 0.409 128 E N 1.320 121.547 120.200 0.045 0.000 2.085 128 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 128 E C 2.235 178.826 176.600 -0.016 0.000 0.994 128 E CA 1.477 57.877 56.400 0.000 0.000 0.801 128 E CB -0.023 29.777 29.700 0.167 0.000 0.743 128 E HN 0.484 nan 8.360 nan 0.000 0.453 129 A N 1.029 123.959 122.820 0.183 0.000 1.858 129 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 129 A C 1.979 179.653 177.584 0.150 0.000 1.190 129 A CA 1.842 54.069 52.037 0.316 0.000 0.617 129 A CB -0.593 18.685 19.000 0.463 0.000 0.827 129 A HN 0.351 nan 8.150 nan 0.000 0.443 130 E N -0.511 119.749 120.200 0.099 0.000 2.015 130 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 130 E C 2.144 178.738 176.600 -0.010 0.000 0.991 130 E CA 1.132 57.561 56.400 0.050 0.000 0.802 130 E CB -0.156 29.572 29.700 0.047 0.000 0.759 130 E HN 0.284 nan 8.360 nan 0.000 0.447 131 K N 0.530 120.898 120.400 -0.053 0.000 2.057 131 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 131 K C 2.158 178.659 176.600 -0.165 0.000 1.049 131 K CA 0.901 57.133 56.287 -0.093 0.000 0.931 131 K CB -0.146 32.292 32.500 -0.104 0.000 0.714 131 K HN 0.067 nan 8.250 nan 0.000 0.440 132 V N -0.345 119.368 119.914 -0.335 0.000 2.575 132 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 132 V C 1.410 177.182 176.094 -0.536 0.000 1.045 132 V CA 1.091 63.049 62.300 -0.571 0.000 1.065 132 V CB -0.293 30.909 31.823 -1.035 0.000 0.717 132 V HN 0.034 nan 8.190 nan 0.000 0.467 133 F N -0.191 119.715 119.950 -0.074 0.000 2.653 133 F HA 0.460 4.987 4.527 -0.000 0.000 0.304 133 F C 1.293 176.976 175.800 -0.195 0.000 1.092 133 F CA -0.737 57.121 58.000 -0.235 0.000 1.279 133 F CB -0.316 38.366 39.000 -0.530 0.000 1.044 133 F HN -0.026 nan 8.300 nan 0.000 0.564 134 R N -0.555 119.972 120.500 0.046 0.000 3.908 134 R HA -0.195 4.145 4.340 -0.000 0.000 0.381 134 R C 1.528 177.871 176.300 0.072 0.000 1.135 134 R CA 0.375 56.500 56.100 0.041 0.000 0.990 134 R CB -2.211 28.084 30.300 -0.008 0.000 1.557 134 R HN 0.547 nan 8.270 nan 0.000 0.535 135 G N 0.553 109.411 108.800 0.096 0.000 2.238 135 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.270 135 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.270 135 G C 0.009 174.988 174.900 0.131 0.000 0.977 135 G CA 0.674 45.843 45.100 0.115 0.000 0.639 135 G HN 0.549 nan 8.290 nan 0.000 0.544 136 D N 1.312 121.825 120.400 0.188 0.000 2.358 136 D HA 0.226 4.866 4.640 -0.000 0.000 0.258 136 D C 0.057 176.505 176.300 0.248 0.000 1.223 136 D CA -1.268 52.871 54.000 0.232 0.000 0.886 136 D CB 1.256 42.279 40.800 0.372 0.000 1.120 136 D HN 0.213 nan 8.370 nan 0.000 0.482 137 P HA -0.165 nan 4.420 nan 0.000 0.220 137 P C 0.694 178.088 177.300 0.157 0.000 1.144 137 P CA 1.072 64.231 63.100 0.100 0.000 0.800 137 P CB 0.410 32.118 31.700 0.014 0.000 0.772 138 E N -1.787 118.558 120.200 0.241 0.000 2.358 138 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 138 E C 1.008 177.740 176.600 0.220 0.000 1.010 138 E CA -0.152 56.408 56.400 0.267 0.000 0.856 138 E CB -0.332 29.582 29.700 0.356 0.000 0.795 138 E HN 0.385 nan 8.360 nan 0.000 0.504 139 H N 1.417 120.536 119.070 0.082 0.000 3.070 139 H HA -0.028 4.528 4.556 -0.000 0.000 0.313 139 H C -1.837 173.382 175.328 -0.182 0.000 0.997 139 H CA -1.344 54.528 56.048 -0.292 0.000 1.438 139 H CB 1.136 30.823 29.762 -0.124 0.000 1.455 139 H HN -0.112 nan 8.280 nan 0.000 0.575 140 P HA -0.194 nan 4.420 nan 0.000 0.216 140 P C 1.066 178.404 177.300 0.064 0.000 1.154 140 P CA 2.497 65.570 63.100 -0.044 0.000 0.865 140 P CB 0.067 31.672 31.700 -0.158 0.000 0.789 141 A N -1.290 121.585 122.820 0.091 0.000 1.968 141 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 141 A C 2.196 179.589 177.584 -0.319 0.000 1.169 141 A CA 1.176 52.965 52.037 -0.414 0.000 0.638 141 A CB -1.396 16.779 19.000 -1.375 0.000 0.812 141 A HN 0.118 nan 8.150 nan 0.000 0.446 142 I N -0.912 119.609 120.570 -0.082 0.000 2.286 142 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 142 I C 2.824 179.128 176.117 0.311 0.000 1.104 142 I CA 1.382 62.795 61.300 0.188 0.000 1.397 142 I CB -0.288 37.848 38.000 0.226 0.000 1.072 142 I HN 0.434 nan 8.210 nan 0.000 0.417 143 S N 0.403 116.233 115.700 0.216 0.000 2.368 143 S HA -0.280 4.190 4.470 -0.000 0.000 0.225 143 S C 2.205 176.928 174.600 0.205 0.000 1.030 143 S CA 1.430 59.748 58.200 0.196 0.000 0.999 143 S CB -0.492 62.788 63.200 0.133 0.000 0.844 143 S HN 0.487 nan 8.310 nan 0.000 0.459 144 Y N 1.298 121.643 120.300 0.076 0.000 2.145 144 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 144 Y C 2.180 178.127 175.900 0.078 0.000 1.145 144 Y CA 1.812 59.948 58.100 0.060 0.000 1.148 144 Y CB -0.532 37.936 38.460 0.013 0.000 0.981 144 Y HN 0.352 nan 8.280 nan 0.000 0.507 145 L N -0.319 121.115 121.223 0.352 0.000 2.021 145 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 145 L C 1.810 178.688 176.870 0.014 0.000 1.074 145 L CA 2.093 57.060 54.840 0.212 0.000 0.760 145 L CB -1.021 41.141 42.059 0.172 0.000 0.889 145 L HN 0.283 nan 8.230 nan 0.000 0.433 146 F N -1.025 118.980 119.950 0.092 0.000 2.473 146 F HA 0.061 4.588 4.527 -0.000 0.000 0.294 146 F C 2.097 177.900 175.800 0.006 0.000 1.103 146 F CA 1.090 59.119 58.000 0.049 0.000 1.442 146 F CB -0.350 38.681 39.000 0.051 0.000 1.097 146 F HN 0.204 nan 8.300 nan 0.000 0.547 147 N N -1.094 117.693 118.700 0.145 0.000 2.356 147 N HA 0.043 4.783 4.740 -0.000 0.000 0.178 147 N C 1.146 176.601 175.510 -0.092 0.000 1.075 147 N CA 0.325 53.396 53.050 0.035 0.000 0.889 147 N CB 0.701 39.209 38.487 0.035 0.000 0.999 147 N HN -0.003 nan 8.380 nan 0.000 0.464 148 V N 0.123 119.886 119.914 -0.252 0.000 3.137 148 V HA 0.305 4.425 4.120 -0.000 0.000 0.236 148 V C 0.718 176.644 176.094 -0.279 0.000 1.260 148 V CA -0.048 61.997 62.300 -0.424 0.000 1.244 148 V CB -0.056 31.143 31.823 -1.040 0.000 1.016 148 V HN 0.143 nan 8.190 nan 0.000 0.477 149 A N 1.203 123.906 122.820 -0.194 0.000 2.531 149 A HA 0.503 4.823 4.320 -0.000 0.000 0.236 149 A C 0.917 178.546 177.584 0.076 0.000 1.062 149 A CA 0.723 52.820 52.037 0.100 0.000 0.760 149 A CB -0.315 18.838 19.000 0.255 0.000 0.995 149 A HN 0.509 nan 8.150 nan 0.000 0.501 150 G N 0.253 109.130 108.800 0.128 0.000 2.636 150 G HA2 0.356 4.316 3.960 -0.000 0.000 0.246 150 G HA3 0.356 4.316 3.960 -0.000 0.000 0.246 150 G C -0.053 174.867 174.900 0.032 0.000 1.216 150 G CA -0.175 44.994 45.100 0.115 0.000 0.854 150 G HN 0.664 nan 8.290 nan 0.000 0.572 151 D N -1.064 119.313 120.400 -0.037 0.000 2.349 151 D HA 0.095 4.735 4.640 -0.000 0.000 0.215 151 D C -0.361 175.517 176.300 -0.704 0.000 1.016 151 D CA 0.766 54.554 54.000 -0.352 0.000 0.870 151 D CB 0.191 40.761 40.800 -0.384 0.000 0.917 151 D HN 0.349 nan 8.370 nan 0.000 0.524 152 Y N -0.242 119.956 120.300 -0.170 0.000 2.350 152 Y HA 0.337 4.887 4.550 -0.000 0.000 0.338 152 Y C -0.252 175.539 175.900 -0.180 0.000 0.961 152 Y CA -1.023 56.933 58.100 -0.241 0.000 1.100 152 Y CB 1.139 39.503 38.460 -0.159 0.000 1.179 152 Y HN -0.155 nan 8.280 nan 0.000 0.454 153 Y N 2.099 122.097 120.300 -0.503 0.000 2.342 153 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 153 Y C -0.364 175.197 175.900 -0.566 0.000 1.067 153 Y CA -1.324 56.370 58.100 -0.676 0.000 1.128 153 Y CB 1.703 39.467 38.460 -1.161 0.000 1.200 153 Y HN 0.180 nan 8.280 nan 0.000 0.464 154 V N 3.433 123.219 119.914 -0.213 0.000 2.326 154 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 154 V C 0.393 176.487 176.094 -0.000 0.000 1.015 154 V CA -0.706 61.530 62.300 -0.107 0.000 0.823 154 V CB 0.997 32.738 31.823 -0.136 0.000 1.009 154 V HN 0.950 nan 8.190 nan 0.000 0.436 155 G N 2.702 111.594 108.800 0.155 0.000 2.476 155 G HA2 0.725 4.685 3.960 -0.000 0.000 0.269 155 G HA3 0.725 4.685 3.960 -0.000 0.000 0.269 155 G C 0.061 175.054 174.900 0.155 0.000 1.195 155 G CA 0.140 45.370 45.100 0.216 0.000 0.843 155 G HN 1.257 nan 8.290 nan 0.000 0.545 156 G N -0.819 108.076 108.800 0.158 0.000 2.340 156 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 156 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 156 G C -0.375 174.588 174.900 0.105 0.000 1.488 156 G CA 0.041 45.211 45.100 0.117 0.000 0.878 156 G HN 1.447 nan 8.290 nan 0.000 0.618 157 S N -0.395 115.343 115.700 0.064 0.000 2.601 157 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 157 S C -0.215 174.412 174.600 0.046 0.000 1.305 157 S CA -0.518 57.702 58.200 0.033 0.000 1.022 157 S CB 1.617 64.826 63.200 0.014 0.000 0.940 157 S HN 0.757 nan 8.310 nan 0.000 0.525 158 L N 1.195 122.427 121.223 0.014 0.000 2.330 158 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 158 L C -0.127 176.745 176.870 0.003 0.000 1.013 158 L CA -0.377 54.475 54.840 0.020 0.000 0.816 158 L CB 1.558 43.610 42.059 -0.012 0.000 1.287 158 L HN 0.921 nan 8.230 nan 0.000 0.435 159 E N 1.149 121.355 120.200 0.009 0.000 2.244 159 E HA 0.608 4.958 4.350 -0.000 0.000 0.260 159 E C -1.027 175.565 176.600 -0.013 0.000 0.884 159 E CA -0.705 55.693 56.400 -0.004 0.000 0.777 159 E CB 1.816 31.518 29.700 0.003 0.000 1.197 159 E HN 0.704 nan 8.360 nan 0.000 0.416 160 A N 3.798 126.601 122.820 -0.028 0.000 2.440 160 A HA 0.301 4.621 4.320 -0.000 0.000 0.251 160 A C 0.473 178.030 177.584 -0.045 0.000 1.089 160 A CA 0.104 52.117 52.037 -0.040 0.000 0.779 160 A CB 0.173 19.144 19.000 -0.048 0.000 1.022 160 A HN 0.801 nan 8.150 nan 0.000 0.492 161 I N -0.053 120.481 120.570 -0.060 0.000 3.443 161 I HA 0.134 4.304 4.170 -0.000 0.000 0.277 161 I C 0.759 176.833 176.117 -0.073 0.000 1.169 161 I CA 0.476 61.735 61.300 -0.069 0.000 1.419 161 I CB 0.233 38.174 38.000 -0.098 0.000 1.331 161 I HN 0.887 nan 8.210 nan 0.000 0.458 162 Q N 0.565 120.315 119.800 -0.083 0.000 2.647 162 Q HA 0.418 4.758 4.340 -0.000 0.000 0.283 162 Q C -1.640 174.304 176.000 -0.093 0.000 0.943 162 Q CA -0.758 54.994 55.803 -0.085 0.000 0.813 162 Q CB 1.827 30.511 28.738 -0.091 0.000 1.477 162 Q HN 0.046 nan 8.270 nan 0.000 0.393 163 L N 1.132 122.299 121.223 -0.094 0.000 2.453 163 L HA 0.460 4.800 4.340 -0.000 0.000 0.261 163 L C -2.011 174.769 176.870 -0.150 0.000 1.179 163 L CA -2.007 52.772 54.840 -0.102 0.000 0.813 163 L CB 0.194 42.203 42.059 -0.084 0.000 1.110 163 L HN 0.513 nan 8.230 nan 0.000 0.466 164 P HA -0.045 nan 4.420 nan 0.000 0.265 164 P C -0.878 176.145 177.300 -0.462 0.000 1.187 164 P CA -0.102 62.832 63.100 -0.276 0.000 0.766 164 P CB 0.408 31.951 31.700 -0.262 0.000 0.820 165 Q N 2.503 122.051 119.800 -0.420 0.000 2.352 165 Q HA 0.181 4.521 4.340 -0.000 0.000 0.260 165 Q C -0.964 174.649 176.000 -0.646 0.000 0.976 165 Q CA 0.645 56.161 55.803 -0.479 0.000 0.881 165 Q CB 0.223 28.745 28.738 -0.360 0.000 1.235 165 Q HN 0.486 nan 8.270 nan 0.000 0.419 166 H N 2.577 121.402 119.070 -0.409 0.000 2.877 166 H HA 0.223 4.779 4.556 -0.000 0.000 0.347 166 H C -0.975 174.125 175.328 -0.379 0.000 1.042 166 H CA -0.536 55.342 56.048 -0.283 0.000 1.276 166 H CB 0.991 30.683 29.762 -0.118 0.000 1.681 166 H HN 0.725 nan 8.280 nan 0.000 0.521 167 Y N 0.212 120.591 120.300 0.131 0.000 2.458 167 Y HA 0.039 4.589 4.550 -0.000 0.000 0.256 167 Y C 0.377 176.274 175.900 -0.006 0.000 1.159 167 Y CA -0.476 57.653 58.100 0.047 0.000 1.261 167 Y CB 0.524 38.997 38.460 0.021 0.000 1.119 167 Y HN 0.586 nan 8.280 nan 0.000 0.524 168 D N -2.074 118.379 120.400 0.089 0.000 2.248 168 D HA 0.112 4.752 4.640 -0.000 0.000 0.246 168 D C -0.390 175.847 176.300 -0.104 0.000 1.027 168 D CA -1.035 52.880 54.000 -0.142 0.000 0.853 168 D CB 0.852 41.538 40.800 -0.190 0.000 1.243 168 D HN 0.109 nan 8.370 nan 0.000 0.462 169 Y N -1.509 118.823 120.300 0.053 0.000 3.305 169 Y HA -0.173 4.377 4.550 -0.000 0.000 0.212 169 Y C -1.609 174.291 175.900 -0.001 0.000 1.248 169 Y CA 0.121 58.228 58.100 0.012 0.000 1.359 169 Y CB -2.586 35.863 38.460 -0.018 0.000 1.407 169 Y HN 0.454 nan 8.280 nan 0.000 0.572 170 P HA -0.223 nan 4.420 nan 0.000 0.218 170 P C 1.707 179.043 177.300 0.060 0.000 1.154 170 P CA 2.565 65.706 63.100 0.068 0.000 0.872 170 P CB 0.043 31.774 31.700 0.052 0.000 0.790 171 G N -1.923 106.914 108.800 0.063 0.000 3.020 171 G HA2 0.035 3.995 3.960 -0.000 0.000 0.217 171 G HA3 0.035 3.995 3.960 -0.000 0.000 0.217 171 G C 1.145 176.073 174.900 0.047 0.000 1.144 171 G CA -0.115 45.012 45.100 0.045 0.000 0.760 171 G HN 0.205 nan 8.290 nan 0.000 0.548 172 L N -0.527 120.730 121.223 0.056 0.000 2.418 172 L HA 0.254 4.594 4.340 -0.000 0.000 0.218 172 L C 1.800 178.692 176.870 0.036 0.000 1.125 172 L CA 0.140 54.996 54.840 0.028 0.000 0.835 172 L CB -0.014 42.043 42.059 -0.002 0.000 0.953 172 L HN 0.049 nan 8.230 nan 0.000 0.454 173 R N 1.751 122.275 120.500 0.040 0.000 4.496 173 R HA 0.071 4.411 4.340 -0.000 0.000 0.211 173 R C -0.171 176.174 176.300 0.075 0.000 1.738 173 R CA -0.285 55.836 56.100 0.034 0.000 1.528 173 R CB 0.110 30.420 30.300 0.017 0.000 1.414 173 R HN -0.009 nan 8.270 nan 0.000 0.812 174 K N 1.233 121.693 120.400 0.100 0.000 2.485 174 K HA -0.023 4.297 4.320 -0.000 0.000 0.277 174 K C 0.647 177.346 176.600 0.166 0.000 0.990 174 K CA 0.330 56.675 56.287 0.096 0.000 0.994 174 K CB 0.517 33.060 32.500 0.072 0.000 0.906 174 K HN 0.350 nan 8.250 nan 0.000 0.488 175 T N -0.557 114.035 114.554 0.063 0.000 2.902 175 T HA 0.251 4.601 4.350 -0.000 0.000 0.280 175 T C -1.744 172.872 174.700 -0.141 0.000 0.992 175 T CA -1.954 60.147 62.100 0.001 0.000 1.015 175 T CB 1.262 70.083 68.868 -0.078 0.000 1.044 175 T HN 0.122 nan 8.240 nan 0.000 0.520 176 P HA -0.134 nan 4.420 nan 0.000 0.216 176 P C 1.690 178.818 177.300 -0.288 0.000 1.157 176 P CA 1.910 64.659 63.100 -0.584 0.000 0.880 176 P CB -0.307 30.969 31.700 -0.707 0.000 0.791 177 A N -0.661 122.023 122.820 -0.226 0.000 1.877 177 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 177 A C 2.269 179.749 177.584 -0.174 0.000 1.186 177 A CA 1.852 53.789 52.037 -0.167 0.000 0.620 177 A CB -1.452 17.471 19.000 -0.130 0.000 0.822 177 A HN 0.181 nan 8.150 nan 0.000 0.443 178 Q N -0.597 119.108 119.800 -0.159 0.000 2.030 178 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 178 Q C 2.190 178.027 176.000 -0.273 0.000 0.986 178 Q CA 1.570 57.276 55.803 -0.161 0.000 0.843 178 Q CB -0.340 28.337 28.738 -0.101 0.000 0.904 178 Q HN 0.649 nan 8.270 nan 0.000 0.420 179 L N 0.438 121.463 121.223 -0.329 0.000 2.012 179 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 179 L C 2.508 178.844 176.870 -0.890 0.000 1.073 179 L CA 1.557 55.992 54.840 -0.674 0.000 0.748 179 L CB -0.271 41.453 42.059 -0.558 0.000 0.891 179 L HN 0.273 nan 8.230 nan 0.000 0.431 180 R N -0.568 119.625 120.500 -0.512 0.000 2.117 180 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 180 R C 2.211 178.361 176.300 -0.250 0.000 1.143 180 R CA 1.264 57.179 56.100 -0.308 0.000 0.968 180 R CB -0.288 29.925 30.300 -0.145 0.000 0.863 180 R HN 0.402 nan 8.270 nan 0.000 0.444 181 L N 0.642 121.711 121.223 -0.256 0.000 2.156 181 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 181 L C 2.134 178.863 176.870 -0.235 0.000 1.095 181 L CA 1.237 55.964 54.840 -0.189 0.000 0.770 181 L CB -0.191 41.776 42.059 -0.154 0.000 0.914 181 L HN 0.247 nan 8.230 nan 0.000 0.439 182 E N -0.010 119.958 120.200 -0.386 0.000 2.028 182 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 182 E C 2.110 178.469 176.600 -0.403 0.000 0.988 182 E CA 1.213 57.342 56.400 -0.452 0.000 0.799 182 E CB -0.294 28.940 29.700 -0.776 0.000 0.755 182 E HN 0.346 nan 8.360 nan 0.000 0.447 183 F N 1.629 121.325 119.950 -0.423 0.000 2.126 183 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 183 F C 2.630 178.296 175.800 -0.224 0.000 1.096 183 F CA 0.986 58.796 58.000 -0.316 0.000 1.255 183 F CB -1.149 37.817 39.000 -0.057 0.000 0.997 183 F HN 0.131 nan 8.300 nan 0.000 0.479 184 Q N 0.443 120.255 119.800 0.019 0.000 2.020 184 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 184 Q C 2.429 178.394 176.000 -0.057 0.000 0.982 184 Q CA 2.358 58.161 55.803 -0.000 0.000 0.838 184 Q CB -0.214 28.513 28.738 -0.018 0.000 0.899 184 Q HN 0.430 nan 8.270 nan 0.000 0.423 185 S N -0.239 115.394 115.700 -0.111 0.000 2.465 185 S HA -0.145 4.325 4.470 -0.000 0.000 0.241 185 S C 1.522 176.041 174.600 -0.134 0.000 1.000 185 S CA 1.075 59.210 58.200 -0.109 0.000 0.964 185 S CB -0.178 62.951 63.200 -0.118 0.000 0.763 185 S HN 0.377 nan 8.310 nan 0.000 0.512 186 R N 0.149 120.507 120.500 -0.236 0.000 2.362 186 R HA 0.297 4.637 4.340 -0.000 0.000 0.227 186 R C 0.214 176.466 176.300 -0.079 0.000 0.905 186 R CA 0.239 56.152 56.100 -0.312 0.000 1.067 186 R CB -0.033 29.713 30.300 -0.922 0.000 1.078 186 R HN 0.445 nan 8.270 nan 0.000 0.516 187 Q N -0.747 119.059 119.800 0.010 0.000 2.502 187 Q HA -0.163 4.177 4.340 -0.000 0.000 0.273 187 Q C -1.355 174.838 176.000 0.322 0.000 1.127 187 Q CA 0.264 56.150 55.803 0.139 0.000 0.952 187 Q CB -1.064 27.746 28.738 0.121 0.000 1.333 187 Q HN 0.287 nan 8.270 nan 0.000 0.494 188 W N 1.695 123.001 121.300 0.010 0.000 2.416 188 W HA 0.219 4.879 4.660 -0.000 0.000 0.318 188 W C 0.687 177.180 176.519 -0.043 0.000 1.150 188 W CA -0.468 56.850 57.345 -0.045 0.000 1.392 188 W CB 0.151 29.543 29.460 -0.114 0.000 1.311 188 W HN 0.231 nan 8.180 nan 0.000 0.436 189 D N 1.270 121.752 120.400 0.138 0.000 2.395 189 D HA 0.080 4.720 4.640 -0.000 0.000 0.213 189 D C 0.123 176.446 176.300 0.038 0.000 1.110 189 D CA -0.029 54.022 54.000 0.085 0.000 0.835 189 D CB 0.183 41.026 40.800 0.071 0.000 0.965 189 D HN 0.229 nan 8.370 nan 0.000 0.505 190 R N 0.060 120.542 120.500 -0.031 0.000 2.531 190 R HA 0.552 4.892 4.340 -0.000 0.000 0.293 190 R C -1.779 174.403 176.300 -0.197 0.000 1.124 190 R CA -0.631 55.434 56.100 -0.059 0.000 0.945 190 R CB 2.545 32.792 30.300 -0.089 0.000 1.195 190 R HN -0.114 nan 8.270 nan 0.000 0.433 191 V N 3.288 123.108 119.914 -0.156 0.000 2.525 191 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 191 V C -0.656 175.390 176.094 -0.080 0.000 1.034 191 V CA -0.875 61.255 62.300 -0.283 0.000 0.863 191 V CB 2.295 33.740 31.823 -0.630 0.000 0.999 191 V HN 0.488 nan 8.190 nan 0.000 0.423 192 V N 5.609 125.472 119.914 -0.086 0.000 2.370 192 V HA 0.843 4.963 4.120 -0.000 0.000 0.279 192 V C 0.502 176.660 176.094 0.108 0.000 1.029 192 V CA -0.130 62.210 62.300 0.066 0.000 0.870 192 V CB 1.313 33.146 31.823 0.017 0.000 0.984 192 V HN 1.073 nan 8.190 nan 0.000 0.451 193 A N 6.697 129.656 122.820 0.233 0.000 2.309 193 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 193 A C -0.901 176.887 177.584 0.340 0.000 1.165 193 A CA -0.415 51.802 52.037 0.299 0.000 0.821 193 A CB 0.580 19.805 19.000 0.375 0.000 1.102 193 A HN 1.046 nan 8.150 nan 0.000 0.500 194 F N 2.389 122.398 119.950 0.099 0.000 2.427 194 F HA 0.523 5.050 4.527 -0.000 0.000 0.348 194 F C 0.058 175.869 175.800 0.018 0.000 1.125 194 F CA -0.690 57.313 58.000 0.005 0.000 0.989 194 F CB 1.652 40.630 39.000 -0.037 0.000 1.165 194 F HN 0.701 nan 8.300 nan 0.000 0.442 195 Q N 4.366 123.870 119.800 -0.492 0.000 2.259 195 Q HA 0.632 4.972 4.340 -0.000 0.000 0.246 195 Q C -1.083 174.362 176.000 -0.925 0.000 0.920 195 Q CA -0.013 55.501 55.803 -0.481 0.000 0.895 195 Q CB 1.731 30.393 28.738 -0.126 0.000 1.220 195 Q HN 0.766 nan 8.270 nan 0.000 0.439 196 T N 1.831 116.015 114.554 -0.617 0.000 2.977 196 T HA 0.487 4.837 4.350 -0.000 0.000 0.345 196 T C -1.107 173.449 174.700 -0.239 0.000 1.562 196 T CA -0.427 61.380 62.100 -0.488 0.000 1.090 196 T CB 0.583 69.177 68.868 -0.457 0.000 1.383 196 T HN 0.850 nan 8.240 nan 0.000 0.484 197 R N 1.916 122.340 120.500 -0.128 0.000 2.549 197 R HA 0.452 4.792 4.340 -0.000 0.000 0.361 197 R C 0.081 176.388 176.300 0.012 0.000 0.969 197 R CA -0.574 55.504 56.100 -0.037 0.000 1.158 197 R CB 0.118 30.390 30.300 -0.047 0.000 1.456 197 R HN 0.383 nan 8.270 nan 0.000 0.540 198 N N 1.024 119.730 118.700 0.011 0.000 2.701 198 N HA 0.460 5.200 4.740 -0.000 0.000 0.290 198 N C -2.924 172.562 175.510 -0.041 0.000 1.338 198 N CA -2.205 50.838 53.050 -0.011 0.000 0.799 198 N CB 2.027 40.510 38.487 -0.006 0.000 1.491 198 N HN -0.129 nan 8.380 nan 0.000 0.540 199 P HA 0.154 nan 4.420 nan 0.000 0.274 199 P C -1.179 175.842 177.300 -0.465 0.000 1.237 199 P CA 0.125 63.043 63.100 -0.304 0.000 0.793 199 P CB 0.772 32.285 31.700 -0.313 0.000 0.977 200 M N 2.096 121.486 119.600 -0.350 0.000 2.209 200 M HA 0.292 4.772 4.480 -0.000 0.000 0.355 200 M C 0.558 176.640 176.300 -0.364 0.000 1.171 200 M CA -0.300 54.760 55.300 -0.400 0.000 1.069 200 M CB 0.790 33.373 32.600 -0.029 0.000 1.622 200 M HN 0.383 nan 8.290 nan 0.000 0.459 201 H N 0.571 119.780 119.070 0.232 0.000 2.858 201 H HA 0.402 4.958 4.556 -0.000 0.000 0.318 201 H C 0.540 175.809 175.328 -0.099 0.000 1.419 201 H CA -0.753 55.282 56.048 -0.022 0.000 1.373 201 H CB 0.765 30.260 29.762 -0.445 0.000 1.915 201 H HN 0.536 nan 8.280 nan 0.000 0.704 202 R N 0.680 121.048 120.500 -0.220 0.000 2.134 202 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 202 R C 2.178 178.004 176.300 -0.790 0.000 1.143 202 R CA 2.198 58.023 56.100 -0.459 0.000 0.957 202 R CB -0.760 29.222 30.300 -0.530 0.000 0.867 202 R HN 0.705 nan 8.270 nan 0.000 0.441 203 A N -0.355 121.815 122.820 -1.083 0.000 1.917 203 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 203 A C 1.895 179.065 177.584 -0.690 0.000 1.182 203 A CA 2.127 53.550 52.037 -1.024 0.000 0.633 203 A CB -0.892 17.715 19.000 -0.655 0.000 0.819 203 A HN 0.584 nan 8.150 nan 0.000 0.448 204 H N -1.316 117.556 119.070 -0.330 0.000 2.293 204 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 204 H C 2.318 177.380 175.328 -0.444 0.000 1.082 204 H CA 1.523 57.363 56.048 -0.346 0.000 1.308 204 H CB -0.132 29.505 29.762 -0.207 0.000 1.375 204 H HN 0.298 nan 8.280 nan 0.000 0.495 205 R N 1.259 121.618 120.500 -0.234 0.000 2.096 205 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 205 R C 1.697 177.765 176.300 -0.387 0.000 1.139 205 R CA 1.795 57.689 56.100 -0.343 0.000 0.952 205 R CB -0.166 29.966 30.300 -0.279 0.000 0.854 205 R HN 0.324 nan 8.270 nan 0.000 0.436 206 E N 0.615 120.602 120.200 -0.355 0.000 2.072 206 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 206 E C 1.815 178.239 176.600 -0.293 0.000 0.985 206 E CA 1.202 57.434 56.400 -0.279 0.000 0.801 206 E CB -0.383 29.179 29.700 -0.231 0.000 0.750 206 E HN 0.334 nan 8.360 nan 0.000 0.452 207 L N 0.287 121.258 121.223 -0.420 0.000 2.093 207 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 207 L C 2.079 178.622 176.870 -0.545 0.000 1.085 207 L CA 2.475 56.932 54.840 -0.638 0.000 0.755 207 L CB -1.532 40.062 42.059 -0.775 0.000 0.904 207 L HN 0.205 nan 8.230 nan 0.000 0.435 208 T N -3.451 110.841 114.554 -0.437 0.000 2.915 208 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 208 T C 1.826 176.469 174.700 -0.095 0.000 1.071 208 T CA 1.349 63.282 62.100 -0.279 0.000 1.132 208 T CB -1.059 67.622 68.868 -0.312 0.000 0.878 208 T HN 0.189 nan 8.240 nan 0.000 0.479 209 V N 1.314 121.159 119.914 -0.115 0.000 2.488 209 V HA 0.003 4.123 4.120 -0.000 0.000 0.246 209 V C 2.967 179.046 176.094 -0.024 0.000 1.046 209 V CA 1.369 63.633 62.300 -0.061 0.000 1.053 209 V CB -0.597 31.149 31.823 -0.128 0.000 0.679 209 V HN 0.415 nan 8.190 nan 0.000 0.458 210 R N 0.221 120.717 120.500 -0.007 0.000 2.081 210 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 210 R C 2.466 178.872 176.300 0.176 0.000 1.131 210 R CA 1.452 57.618 56.100 0.110 0.000 0.960 210 R CB -0.582 29.858 30.300 0.234 0.000 0.856 210 R HN 0.523 nan 8.270 nan 0.000 0.436 211 A N 1.338 124.294 122.820 0.228 0.000 1.865 211 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 211 A C 2.392 179.998 177.584 0.037 0.000 1.191 211 A CA 1.880 54.051 52.037 0.223 0.000 0.623 211 A CB -0.846 18.301 19.000 0.246 0.000 0.826 211 A HN 0.413 nan 8.150 nan 0.000 0.444 212 A N -0.770 122.044 122.820 -0.009 0.000 1.940 212 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 212 A C 2.276 179.805 177.584 -0.091 0.000 1.176 212 A CA 1.885 53.872 52.037 -0.083 0.000 0.631 212 A CB -0.457 18.499 19.000 -0.074 0.000 0.814 212 A HN 0.564 nan 8.150 nan 0.000 0.446 213 R N -0.969 119.505 120.500 -0.044 0.000 2.062 213 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 213 R C 2.147 178.420 176.300 -0.045 0.000 1.125 213 R CA 1.447 57.522 56.100 -0.042 0.000 0.966 213 R CB -0.189 30.101 30.300 -0.016 0.000 0.861 213 R HN 0.481 nan 8.270 nan 0.000 0.433 214 E N 0.166 120.353 120.200 -0.023 0.000 2.051 214 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 214 E C 1.586 178.142 176.600 -0.072 0.000 0.991 214 E CA 1.783 58.162 56.400 -0.035 0.000 0.799 214 E CB -0.120 29.565 29.700 -0.024 0.000 0.748 214 E HN 0.434 nan 8.360 nan 0.000 0.449 215 A N -0.073 122.671 122.820 -0.126 0.000 2.167 215 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 215 A C 0.349 177.764 177.584 -0.283 0.000 1.151 215 A CA 0.729 52.601 52.037 -0.275 0.000 0.735 215 A CB -0.361 18.318 19.000 -0.536 0.000 0.802 215 A HN 0.395 nan 8.150 nan 0.000 0.467 216 N N -2.040 116.546 118.700 -0.190 0.000 2.738 216 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 216 N C -0.366 175.010 175.510 -0.223 0.000 1.047 216 N CA 0.837 53.789 53.050 -0.164 0.000 0.707 216 N CB -1.208 37.212 38.487 -0.113 0.000 0.937 216 N HN 0.874 nan 8.380 nan 0.000 0.545 217 A N -0.677 121.976 122.820 -0.278 0.000 2.515 217 A HA 0.716 5.036 4.320 -0.000 0.000 0.296 217 A C -0.202 177.157 177.584 -0.375 0.000 1.094 217 A CA -0.810 51.027 52.037 -0.332 0.000 0.718 217 A CB 1.385 20.155 19.000 -0.384 0.000 1.307 217 A HN 0.000 nan 8.150 nan 0.000 0.408 218 K N 0.139 120.208 120.400 -0.553 0.000 2.180 218 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 218 K C -0.436 175.877 176.600 -0.479 0.000 1.014 218 K CA -0.176 55.658 56.287 -0.755 0.000 0.913 218 K CB 1.089 32.571 32.500 -1.697 0.000 1.008 218 K HN 0.416 nan 8.250 nan 0.000 0.490 219 V N 2.926 122.620 119.914 -0.367 0.000 2.394 219 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 219 V C -0.303 175.762 176.094 -0.049 0.000 1.031 219 V CA -0.885 61.310 62.300 -0.174 0.000 0.881 219 V CB 1.188 32.920 31.823 -0.151 0.000 0.982 219 V HN 0.464 nan 8.190 nan 0.000 0.451 220 L N 6.968 128.204 121.223 0.022 0.000 2.295 220 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 220 L C -0.408 176.538 176.870 0.127 0.000 1.018 220 L CA -0.003 54.927 54.840 0.151 0.000 0.841 220 L CB 0.944 43.106 42.059 0.172 0.000 1.218 220 L HN 0.422 nan 8.230 nan 0.000 0.424 221 I N 5.229 125.840 120.570 0.068 0.000 2.294 221 I HA 0.117 4.287 4.170 -0.000 0.000 0.295 221 I C 0.186 176.327 176.117 0.040 0.000 1.098 221 I CA 0.264 61.581 61.300 0.028 0.000 1.277 221 I CB -0.159 37.759 38.000 -0.137 0.000 1.434 221 I HN 0.681 nan 8.210 nan 0.000 0.498 222 H N 8.041 127.060 119.070 -0.085 0.000 2.410 222 H HA 0.292 4.848 4.556 -0.000 0.000 0.232 222 H C -2.227 172.923 175.328 -0.297 0.000 1.535 222 H CA -1.837 54.107 56.048 -0.173 0.000 1.310 222 H CB 0.903 30.581 29.762 -0.139 0.000 1.518 222 H HN 0.351 nan 8.280 nan 0.000 0.545 223 P HA -0.013 nan 4.420 nan 0.000 0.274 223 P C -0.127 176.954 177.300 -0.365 0.000 1.231 223 P CA -0.277 62.564 63.100 -0.432 0.000 0.790 223 P CB 2.273 33.579 31.700 -0.656 0.000 0.951 224 V N 3.620 123.354 119.914 -0.300 0.000 2.432 224 V HA 0.057 4.177 4.120 -0.000 0.000 0.271 224 V C 1.488 177.472 176.094 -0.184 0.000 1.046 224 V CA 0.060 62.197 62.300 -0.272 0.000 0.945 224 V CB 0.984 32.672 31.823 -0.226 0.000 0.992 224 V HN 0.509 nan 8.190 nan 0.000 0.471 225 V N 1.834 121.597 119.914 -0.252 0.000 3.380 225 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 225 V C 1.264 177.122 176.094 -0.393 0.000 1.434 225 V CA 0.847 62.935 62.300 -0.353 0.000 1.075 225 V CB -0.056 31.475 31.823 -0.487 0.000 0.954 225 V HN 0.715 nan 8.190 nan 0.000 0.444 226 G N 1.236 109.911 108.800 -0.208 0.000 2.629 226 G HA2 0.341 4.301 3.960 -0.000 0.000 0.213 226 G HA3 0.341 4.301 3.960 -0.000 0.000 0.213 226 G C 0.191 175.086 174.900 -0.009 0.000 1.425 226 G CA 0.133 45.171 45.100 -0.104 0.000 0.929 226 G HN 0.360 nan 8.290 nan 0.000 0.527 227 L N 0.395 121.634 121.223 0.026 0.000 2.431 227 L HA 0.457 4.797 4.340 -0.000 0.000 0.266 227 L C 0.619 177.519 176.870 0.050 0.000 0.978 227 L CA -0.552 54.325 54.840 0.063 0.000 0.822 227 L CB 2.577 44.680 42.059 0.074 0.000 1.310 227 L HN 0.661 nan 8.230 nan 0.000 0.409 228 T N -0.974 113.612 114.554 0.053 0.000 1.594 228 T HA 0.314 4.664 4.350 -0.000 0.000 0.179 228 T C -0.139 174.583 174.700 0.036 0.000 0.686 228 T CA -0.461 61.662 62.100 0.039 0.000 1.183 228 T CB 0.686 69.571 68.868 0.027 0.000 3.378 228 T HN 0.360 nan 8.240 nan 0.000 0.412 229 K N 2.259 122.675 120.400 0.027 0.000 2.182 229 K HA 0.537 4.857 4.320 -0.000 0.000 0.262 229 K C -2.922 173.698 176.600 0.034 0.000 0.957 229 K CA -2.502 53.796 56.287 0.018 0.000 0.842 229 K CB 1.431 33.931 32.500 0.000 0.000 1.099 229 K HN 0.163 nan 8.250 nan 0.000 0.438 230 P HA 0.047 nan 4.420 nan 0.000 0.263 230 P C 0.092 177.417 177.300 0.041 0.000 1.195 230 P CA 0.846 63.975 63.100 0.050 0.000 0.762 230 P CB 0.770 32.504 31.700 0.057 0.000 0.799 231 G N 1.955 110.778 108.800 0.039 0.000 2.201 231 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.212 231 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.212 231 G C 0.145 175.064 174.900 0.032 0.000 0.994 231 G CA -0.433 44.689 45.100 0.036 0.000 0.644 231 G HN 0.460 nan 8.290 nan 0.000 0.508 232 D N 0.701 121.120 120.400 0.031 0.000 2.363 232 D HA 0.375 5.015 4.640 -0.000 0.000 0.240 232 D C 1.399 177.709 176.300 0.017 0.000 1.236 232 D CA -0.213 53.803 54.000 0.026 0.000 0.927 232 D CB 0.456 41.271 40.800 0.026 0.000 1.150 232 D HN 0.125 nan 8.370 nan 0.000 0.458 233 I N 1.750 122.323 120.570 0.006 0.000 2.588 233 I HA -0.036 4.134 4.170 -0.000 0.000 0.283 233 I C 1.034 177.138 176.117 -0.022 0.000 1.119 233 I CA -0.303 60.990 61.300 -0.012 0.000 1.419 233 I CB -0.094 37.886 38.000 -0.033 0.000 1.394 233 I HN 0.390 nan 8.210 nan 0.000 0.562 234 D N 6.320 126.701 120.400 -0.031 0.000 2.419 234 D HA -0.114 4.526 4.640 -0.000 0.000 0.236 234 D C 1.295 177.538 176.300 -0.096 0.000 1.165 234 D CA 0.040 53.998 54.000 -0.069 0.000 0.882 234 D CB 0.549 41.322 40.800 -0.046 0.000 1.201 234 D HN 0.698 nan 8.370 nan 0.000 0.443 235 H N 1.226 120.245 119.070 -0.085 0.000 2.457 235 H HA -0.120 4.436 4.556 -0.000 0.000 0.294 235 H C 1.005 176.222 175.328 -0.185 0.000 1.064 235 H CA 1.178 57.124 56.048 -0.170 0.000 1.330 235 H CB -0.571 29.067 29.762 -0.207 0.000 1.395 235 H HN 0.565 nan 8.280 nan 0.000 0.541 236 H N 1.292 120.340 119.070 -0.037 0.000 2.293 236 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 236 H C 2.269 177.609 175.328 0.020 0.000 1.082 236 H CA 2.275 58.408 56.048 0.143 0.000 1.308 236 H CB -0.298 29.501 29.762 0.061 0.000 1.375 236 H HN 0.282 nan 8.280 nan 0.000 0.495 237 T N 0.743 115.337 114.554 0.066 0.000 2.759 237 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 237 T C 1.951 176.547 174.700 -0.174 0.000 1.042 237 T CA 1.292 63.370 62.100 -0.036 0.000 1.140 237 T CB -0.088 68.752 68.868 -0.046 0.000 0.864 237 T HN 0.333 nan 8.240 nan 0.000 0.455 238 R N 0.244 120.586 120.500 -0.262 0.000 2.073 238 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 238 R C 2.548 178.336 176.300 -0.855 0.000 1.120 238 R CA 0.885 56.606 56.100 -0.631 0.000 0.967 238 R CB -0.693 29.294 30.300 -0.521 0.000 0.862 238 R HN 0.243 nan 8.270 nan 0.000 0.436 239 V N 1.301 120.971 119.914 -0.406 0.000 2.332 239 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 239 V C 2.399 178.358 176.094 -0.224 0.000 1.055 239 V CA 1.779 63.896 62.300 -0.304 0.000 1.038 239 V CB -0.526 30.878 31.823 -0.699 0.000 0.651 239 V HN 0.321 nan 8.190 nan 0.000 0.450 240 R N -0.517 119.887 120.500 -0.159 0.000 2.073 240 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 240 R C 2.280 178.502 176.300 -0.130 0.000 1.134 240 R CA 1.586 57.638 56.100 -0.081 0.000 0.952 240 R CB -0.642 29.642 30.300 -0.028 0.000 0.850 240 R HN 0.418 nan 8.270 nan 0.000 0.433 241 V N 0.353 120.121 119.914 -0.244 0.000 2.332 241 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 241 V C 1.954 177.959 176.094 -0.148 0.000 1.055 241 V CA 1.775 63.930 62.300 -0.242 0.000 1.038 241 V CB -0.613 30.982 31.823 -0.380 0.000 0.651 241 V HN 0.362 nan 8.190 nan 0.000 0.450 242 Y N 0.075 120.307 120.300 -0.113 0.000 2.163 242 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 242 Y C 2.819 178.648 175.900 -0.119 0.000 1.136 242 Y CA 1.209 59.238 58.100 -0.118 0.000 1.147 242 Y CB -0.264 38.114 38.460 -0.137 0.000 0.987 242 Y HN 0.252 nan 8.280 nan 0.000 0.509 243 Q N -0.005 119.816 119.800 0.036 0.000 2.170 243 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 243 Q C 1.869 177.850 176.000 -0.033 0.000 0.976 243 Q CA 1.550 57.340 55.803 -0.022 0.000 0.858 243 Q CB -0.108 28.610 28.738 -0.032 0.000 0.907 243 Q HN 0.415 nan 8.270 nan 0.000 0.433 244 E N 1.419 121.597 120.200 -0.037 0.000 2.033 244 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 244 E C 1.692 178.236 176.600 -0.093 0.000 0.979 244 E CA 0.626 56.992 56.400 -0.057 0.000 0.802 244 E CB -0.265 29.401 29.700 -0.056 0.000 0.763 244 E HN 0.292 nan 8.360 nan 0.000 0.449 245 I N 0.425 120.941 120.570 -0.090 0.000 2.423 245 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 245 I C 2.224 178.338 176.117 -0.005 0.000 1.151 245 I CA 0.798 62.010 61.300 -0.146 0.000 1.421 245 I CB -0.033 37.935 38.000 -0.053 0.000 1.079 245 I HN 0.255 nan 8.210 nan 0.000 0.431 246 I N 0.874 121.454 120.570 0.017 0.000 2.567 246 I HA -0.274 3.896 4.170 -0.000 0.000 0.257 246 I C 1.857 178.012 176.117 0.063 0.000 1.184 246 I CA 1.265 62.565 61.300 -0.000 0.000 1.451 246 I CB -0.211 37.711 38.000 -0.129 0.000 1.089 246 I HN 0.072 nan 8.210 nan 0.000 0.441 247 K N 0.729 121.128 120.400 -0.001 0.000 2.525 247 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 247 K C 1.389 177.980 176.600 -0.015 0.000 1.029 247 K CA 0.413 56.694 56.287 -0.010 0.000 1.029 247 K CB -0.174 32.302 32.500 -0.040 0.000 0.814 247 K HN 0.350 nan 8.250 nan 0.000 0.503 248 R N -0.077 120.397 120.500 -0.042 0.000 2.300 248 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 248 R C 0.324 176.577 176.300 -0.079 0.000 0.920 248 R CA 0.030 56.041 56.100 -0.147 0.000 1.046 248 R CB -0.337 29.660 30.300 -0.504 0.000 0.984 248 R HN 0.135 nan 8.270 nan 0.000 0.493 249 Y N 2.168 122.412 120.300 -0.094 0.000 2.316 249 Y HA 0.285 4.835 4.550 -0.000 0.000 0.324 249 Y C -1.536 174.344 175.900 -0.035 0.000 1.267 249 Y CA -2.734 55.329 58.100 -0.061 0.000 1.311 249 Y CB -0.026 38.395 38.460 -0.065 0.000 1.267 249 Y HN -0.071 nan 8.280 nan 0.000 0.516 250 P HA 0.007 nan 4.420 nan 0.000 0.268 250 P C -1.049 176.304 177.300 0.087 0.000 1.205 250 P CA -0.232 62.913 63.100 0.076 0.000 0.771 250 P CB 0.508 32.236 31.700 0.047 0.000 0.858 251 N N 1.207 119.947 118.700 0.068 0.000 2.301 251 N HA 0.219 4.959 4.740 -0.000 0.000 0.267 251 N C 1.553 177.119 175.510 0.092 0.000 1.304 251 N CA 1.889 54.981 53.050 0.071 0.000 0.851 251 N CB -0.521 37.999 38.487 0.056 0.000 1.070 251 N HN 0.779 nan 8.380 nan 0.000 0.483 252 G N 1.542 110.417 108.800 0.125 0.000 2.159 252 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.256 252 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.256 252 G C 0.650 175.687 174.900 0.228 0.000 0.977 252 G CA 0.287 45.511 45.100 0.206 0.000 0.652 252 G HN 0.618 nan 8.290 nan 0.000 0.531 253 I N 0.112 120.749 120.570 0.111 0.000 3.265 253 I HA 0.604 4.774 4.170 -0.000 0.000 0.282 253 I C 1.309 177.372 176.117 -0.090 0.000 1.207 253 I CA 1.055 62.336 61.300 -0.031 0.000 1.449 253 I CB 0.124 38.120 38.000 -0.007 0.000 1.121 253 I HN 0.426 nan 8.210 nan 0.000 0.442 254 A N -0.103 122.734 122.820 0.028 0.000 2.380 254 A HA 0.591 4.911 4.320 -0.000 0.000 0.315 254 A C -1.529 176.194 177.584 0.232 0.000 1.101 254 A CA -0.380 51.647 52.037 -0.016 0.000 0.771 254 A CB 1.073 19.806 19.000 -0.444 0.000 1.287 254 A HN 0.180 nan 8.150 nan 0.000 0.436 255 F N 1.011 121.038 119.950 0.129 0.000 2.551 255 F HA 0.668 5.194 4.527 -0.000 0.000 0.316 255 F C -1.168 174.653 175.800 0.034 0.000 1.089 255 F CA -0.932 57.160 58.000 0.154 0.000 0.915 255 F CB 1.904 41.114 39.000 0.350 0.000 1.186 255 F HN 0.527 nan 8.300 nan 0.000 0.456 256 L N 4.712 125.718 121.223 -0.361 0.000 2.313 256 L HA 0.696 5.036 4.340 -0.000 0.000 0.283 256 L C -1.015 175.781 176.870 -0.123 0.000 1.013 256 L CA 0.022 54.749 54.840 -0.188 0.000 0.816 256 L CB 1.516 43.429 42.059 -0.242 0.000 1.236 256 L HN 0.532 nan 8.230 nan 0.000 0.419 257 S N 5.083 120.842 115.700 0.098 0.000 2.614 257 S HA 0.637 5.107 4.470 -0.000 0.000 0.275 257 S C -1.057 173.620 174.600 0.127 0.000 1.161 257 S CA -0.688 57.609 58.200 0.162 0.000 0.969 257 S CB 0.702 64.058 63.200 0.260 0.000 1.059 257 S HN 0.583 nan 8.310 nan 0.000 0.482 258 L N 4.165 125.392 121.223 0.007 0.000 2.331 258 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 258 L C -0.405 176.370 176.870 -0.158 0.000 1.106 258 L CA -0.796 53.978 54.840 -0.110 0.000 0.824 258 L CB 0.842 42.803 42.059 -0.163 0.000 1.142 258 L HN 0.504 nan 8.230 nan 0.000 0.443 259 L N 7.026 128.029 121.223 -0.367 0.000 2.280 259 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 259 L C -2.043 174.622 176.870 -0.341 0.000 1.023 259 L CA -1.571 52.971 54.840 -0.497 0.000 0.819 259 L CB 1.227 42.657 42.059 -1.048 0.000 1.212 259 L HN 0.272 nan 8.230 nan 0.000 0.420 260 P HA 0.049 nan 4.420 nan 0.000 0.246 260 P C -0.341 176.885 177.300 -0.124 0.000 1.686 260 P CA -0.188 62.812 63.100 -0.167 0.000 0.867 260 P CB 0.009 31.666 31.700 -0.071 0.000 1.733 261 L N 0.487 121.606 121.223 -0.173 0.000 2.395 261 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 261 L C -0.042 176.828 176.870 0.000 0.000 1.133 261 L CA -0.475 54.306 54.840 -0.098 0.000 0.812 261 L CB 0.961 42.894 42.059 -0.211 0.000 1.125 261 L HN 0.020 nan 8.230 nan 0.000 0.452 262 A N 6.597 129.501 122.820 0.139 0.000 2.341 262 A HA 0.496 4.816 4.320 -0.000 0.000 0.326 262 A C 0.097 177.828 177.584 0.245 0.000 1.402 262 A CA -0.649 51.481 52.037 0.155 0.000 0.957 262 A CB -0.235 18.861 19.000 0.161 0.000 1.151 262 A HN 0.842 nan 8.150 nan 0.000 0.533 263 M N 0.877 120.583 119.600 0.177 0.000 2.219 263 M HA 0.149 4.629 4.480 -0.000 0.000 0.307 263 M C 1.186 177.604 176.300 0.196 0.000 1.116 263 M CA 0.420 55.871 55.300 0.252 0.000 1.181 263 M CB 0.399 33.094 32.600 0.159 0.000 1.410 263 M HN 0.698 nan 8.290 nan 0.000 0.454 264 R N 0.316 120.946 120.500 0.217 0.000 2.487 264 R HA 0.288 4.628 4.340 -0.000 0.000 0.272 264 R C -0.396 175.951 176.300 0.079 0.000 0.928 264 R CA 0.183 56.330 56.100 0.078 0.000 1.077 264 R CB 0.459 30.817 30.300 0.097 0.000 1.265 264 R HN 0.701 nan 8.270 nan 0.000 0.537 265 M N -0.083 119.571 119.600 0.090 0.000 2.461 265 M HA -0.199 4.281 4.480 -0.000 0.000 0.203 265 M C 0.160 176.528 176.300 0.113 0.000 0.428 265 M CA 0.686 55.998 55.300 0.019 0.000 0.509 265 M CB -2.903 29.627 32.600 -0.117 0.000 1.851 265 M HN 0.017 nan 8.290 nan 0.000 0.834 266 S N -0.034 115.771 115.700 0.175 0.000 2.699 266 S HA 0.456 4.926 4.470 -0.000 0.000 0.251 266 S C 1.675 176.157 174.600 -0.196 0.000 1.179 266 S CA 0.704 59.081 58.200 0.295 0.000 1.200 266 S CB -0.408 63.010 63.200 0.364 0.000 0.848 266 S HN 0.921 nan 8.310 nan 0.000 0.472 267 G N 3.191 111.565 108.800 -0.710 0.000 2.679 267 G HA2 -0.492 3.468 3.960 -0.000 0.000 0.373 267 G HA3 -0.492 3.468 3.960 -0.000 0.000 0.373 267 G C 0.810 175.413 174.900 -0.496 0.000 1.114 267 G CA 1.423 45.861 45.100 -1.103 0.000 0.898 267 G HN 0.687 nan 8.290 nan 0.000 0.648 268 D N 0.211 120.365 120.400 -0.410 0.000 2.097 268 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 268 D C 2.327 178.609 176.300 -0.030 0.000 0.989 268 D CA 1.799 55.749 54.000 -0.083 0.000 0.827 268 D CB -0.662 40.173 40.800 0.058 0.000 0.966 268 D HN 0.577 nan 8.370 nan 0.000 0.456 269 R N 0.119 120.619 120.500 0.000 0.000 2.105 269 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 269 R C 2.372 178.640 176.300 -0.053 0.000 1.135 269 R CA 1.527 57.624 56.100 -0.005 0.000 0.967 269 R CB -0.325 29.965 30.300 -0.016 0.000 0.861 269 R HN 0.406 nan 8.270 nan 0.000 0.442 270 E N 0.588 120.750 120.200 -0.063 0.000 2.110 270 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 270 E C 1.847 178.300 176.600 -0.245 0.000 0.988 270 E CA 1.258 57.617 56.400 -0.069 0.000 0.804 270 E CB -0.028 29.619 29.700 -0.089 0.000 0.745 270 E HN 0.332 nan 8.360 nan 0.000 0.458 271 A N 0.290 122.995 122.820 -0.191 0.000 1.877 271 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 271 A C 2.446 179.982 177.584 -0.081 0.000 1.186 271 A CA 1.705 53.608 52.037 -0.225 0.000 0.620 271 A CB -0.903 17.934 19.000 -0.271 0.000 0.822 271 A HN 0.218 nan 8.150 nan 0.000 0.443 272 V N -1.956 117.938 119.914 -0.035 0.000 2.324 272 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 272 V C 2.222 178.253 176.094 -0.105 0.000 1.060 272 V CA 2.064 64.352 62.300 -0.021 0.000 1.042 272 V CB -1.069 30.767 31.823 0.023 0.000 0.650 272 V HN 0.858 nan 8.190 nan 0.000 0.450 273 W N 0.817 121.896 121.300 -0.368 0.000 2.355 273 W HA -0.142 4.518 4.660 -0.000 0.000 0.309 273 W C 2.542 178.872 176.519 -0.314 0.000 1.206 273 W CA 1.866 58.913 57.345 -0.496 0.000 1.284 273 W CB -0.814 28.338 29.460 -0.513 0.000 1.145 273 W HN 0.391 nan 8.180 nan 0.000 0.502 274 H N -0.855 118.039 119.070 -0.293 0.000 2.352 274 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 274 H C 2.286 177.111 175.328 -0.838 0.000 1.097 274 H CA 1.274 57.008 56.048 -0.524 0.000 1.311 274 H CB -0.330 29.325 29.762 -0.178 0.000 1.377 274 H HN 0.197 nan 8.280 nan 0.000 0.504 275 A N 1.002 123.456 122.820 -0.610 0.000 1.902 275 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 275 A C 2.391 179.744 177.584 -0.386 0.000 1.181 275 A CA 1.262 52.923 52.037 -0.626 0.000 0.623 275 A CB -0.609 18.280 19.000 -0.185 0.000 0.818 275 A HN 0.308 nan 8.150 nan 0.000 0.443 276 I N -0.385 119.977 120.570 -0.346 0.000 2.226 276 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 276 I C 2.302 178.301 176.117 -0.195 0.000 1.100 276 I CA 1.320 62.415 61.300 -0.341 0.000 1.374 276 I CB -0.344 37.333 38.000 -0.539 0.000 1.057 276 I HN 0.308 nan 8.210 nan 0.000 0.413 277 I N 0.243 120.665 120.570 -0.246 0.000 2.179 277 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 277 I C 2.690 178.844 176.117 0.061 0.000 1.088 277 I CA 1.276 62.534 61.300 -0.071 0.000 1.357 277 I CB -0.337 37.519 38.000 -0.239 0.000 1.051 277 I HN 0.113 nan 8.210 nan 0.000 0.409 278 R N 0.945 121.361 120.500 -0.140 0.000 2.096 278 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 278 R C 2.167 178.511 176.300 0.075 0.000 1.127 278 R CA 1.242 57.322 56.100 -0.033 0.000 0.968 278 R CB -0.483 29.662 30.300 -0.257 0.000 0.861 278 R HN 0.292 nan 8.270 nan 0.000 0.440 279 K N 0.255 120.657 120.400 0.003 0.000 2.026 279 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 279 K C 1.450 178.105 176.600 0.092 0.000 1.048 279 K CA 1.647 57.966 56.287 0.054 0.000 0.929 279 K CB -0.067 32.453 32.500 0.034 0.000 0.713 279 K HN 0.101 nan 8.250 nan 0.000 0.439 280 N N 0.153 118.908 118.700 0.092 0.000 2.149 280 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 280 N C 1.388 176.886 175.510 -0.021 0.000 1.019 280 N CA 1.268 54.346 53.050 0.048 0.000 0.857 280 N CB -0.373 38.141 38.487 0.046 0.000 0.997 280 N HN 0.308 nan 8.380 nan 0.000 0.426 281 Y N -0.071 120.235 120.300 0.011 0.000 2.632 281 Y HA 0.102 4.652 4.550 -0.000 0.000 0.301 281 Y C 1.698 177.598 175.900 0.000 0.000 1.172 281 Y CA 0.669 58.756 58.100 -0.021 0.000 1.328 281 Y CB -0.016 38.432 38.460 -0.020 0.000 1.016 281 Y HN 0.210 nan 8.280 nan 0.000 0.529 282 G N -0.819 108.094 108.800 0.187 0.000 2.163 282 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.213 282 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.213 282 G C 0.213 175.314 174.900 0.335 0.000 0.991 282 G CA -0.235 45.015 45.100 0.250 0.000 0.653 282 G HN 0.555 nan 8.290 nan 0.000 0.518 283 A N 0.373 123.347 122.820 0.258 0.000 2.340 283 A HA 0.786 5.106 4.320 -0.000 0.000 0.268 283 A C 1.494 179.154 177.584 0.126 0.000 1.100 283 A CA 1.046 53.188 52.037 0.176 0.000 0.803 283 A CB 0.761 19.869 19.000 0.180 0.000 1.043 283 A HN 1.545 nan 8.150 nan 0.000 0.488 284 S N 0.446 116.221 115.700 0.124 0.000 2.497 284 S HA 0.230 4.700 4.470 -0.000 0.000 0.218 284 S C 0.320 174.906 174.600 -0.023 0.000 1.023 284 S CA 0.335 58.593 58.200 0.098 0.000 0.913 284 S CB -0.210 63.095 63.200 0.175 0.000 0.800 284 S HN 0.787 nan 8.310 nan 0.000 0.505 285 H N -0.444 118.671 119.070 0.075 0.000 2.895 285 H HA 0.709 5.265 4.556 -0.000 0.000 0.373 285 H C -1.897 173.570 175.328 0.232 0.000 1.174 285 H CA -0.883 55.234 56.048 0.114 0.000 1.144 285 H CB 1.526 31.324 29.762 0.061 0.000 1.793 285 H HN 0.231 nan 8.280 nan 0.000 0.551 286 F N 2.244 122.287 119.950 0.155 0.000 2.557 286 F HA 0.490 5.017 4.527 -0.000 0.000 0.316 286 F C -1.318 174.587 175.800 0.175 0.000 1.141 286 F CA -0.924 57.160 58.000 0.141 0.000 0.922 286 F CB 0.914 39.965 39.000 0.084 0.000 1.194 286 F HN 0.449 nan 8.300 nan 0.000 0.443 287 I N 6.171 126.487 120.570 -0.423 0.000 2.529 287 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 287 I C -0.684 175.160 176.117 -0.454 0.000 1.082 287 I CA -0.597 60.572 61.300 -0.219 0.000 1.406 287 I CB 1.081 39.143 38.000 0.104 0.000 1.405 287 I HN 0.298 nan 8.210 nan 0.000 0.548 288 V N 5.947 125.826 119.914 -0.059 0.000 2.445 288 V HA 0.429 4.549 4.120 -0.000 0.000 0.283 288 V C 0.504 176.742 176.094 0.239 0.000 1.014 288 V CA -0.458 61.875 62.300 0.054 0.000 0.852 288 V CB 1.075 32.875 31.823 -0.038 0.000 1.021 288 V HN 0.967 nan 8.190 nan 0.000 0.435 289 G N 3.029 112.014 108.800 0.309 0.000 2.606 289 G HA2 0.448 4.408 3.960 -0.000 0.000 0.262 289 G HA3 0.448 4.408 3.960 -0.000 0.000 0.262 289 G C -0.146 174.920 174.900 0.275 0.000 1.394 289 G CA -0.878 44.417 45.100 0.324 0.000 1.044 289 G HN 0.614 nan 8.290 nan 0.000 0.553 290 R N -0.018 120.625 120.500 0.238 0.000 2.522 290 R HA 0.059 4.399 4.340 -0.000 0.000 0.284 290 R C -0.127 176.171 176.300 -0.003 0.000 1.032 290 R CA 0.614 56.744 56.100 0.051 0.000 1.049 290 R CB -0.022 30.318 30.300 0.066 0.000 0.956 290 R HN 0.575 nan 8.270 nan 0.000 0.422 291 D N 2.000 122.337 120.400 -0.105 0.000 2.704 291 D HA -0.272 4.368 4.640 -0.000 0.000 0.232 291 D C -0.717 175.614 176.300 0.051 0.000 1.183 291 D CA 0.798 54.789 54.000 -0.014 0.000 0.647 291 D CB -1.022 39.781 40.800 0.005 0.000 1.013 291 D HN 0.524 nan 8.370 nan 0.000 0.415 292 H N 0.655 119.720 119.070 -0.009 0.000 3.070 292 H HA 0.261 4.817 4.556 -0.000 0.000 0.313 292 H C 1.443 176.745 175.328 -0.043 0.000 0.997 292 H CA 1.460 57.511 56.048 0.004 0.000 1.438 292 H CB 0.248 30.029 29.762 0.033 0.000 1.455 292 H HN 0.459 nan 8.280 nan 0.000 0.575 293 A N 3.124 125.900 122.820 -0.073 0.000 2.829 293 A HA -0.194 4.126 4.320 -0.000 0.000 0.267 293 A C 1.113 178.662 177.584 -0.058 0.000 1.370 293 A CA 1.285 53.317 52.037 -0.007 0.000 0.900 293 A CB -1.938 17.119 19.000 0.095 0.000 1.044 293 A HN 0.978 nan 8.150 nan 0.000 0.691 294 G N -0.812 107.968 108.800 -0.033 0.000 2.420 294 G HA2 0.534 4.494 3.960 -0.000 0.000 0.284 294 G HA3 0.534 4.494 3.960 -0.000 0.000 0.284 294 G C -1.085 173.857 174.900 0.070 0.000 1.177 294 G CA -0.645 44.485 45.100 0.049 0.000 0.841 294 G HN 0.315 nan 8.290 nan 0.000 0.527 295 P HA 0.201 nan 4.420 nan 0.000 0.254 295 P C 1.132 178.573 177.300 0.235 0.000 1.494 295 P CA 0.671 63.749 63.100 -0.037 0.000 0.961 295 P CB 0.236 31.643 31.700 -0.487 0.000 1.493 296 G N 1.497 110.488 108.800 0.318 0.000 2.509 296 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.259 296 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.259 296 G C -0.748 174.364 174.900 0.354 0.000 1.169 296 G CA -0.321 44.956 45.100 0.296 0.000 0.953 296 G HN 0.373 nan 8.290 nan 0.000 0.563 297 K N 1.279 121.762 120.400 0.138 0.000 2.221 297 K HA 0.466 4.786 4.320 -0.000 0.000 0.243 297 K C 0.601 177.033 176.600 -0.279 0.000 0.968 297 K CA -0.224 55.952 56.287 -0.184 0.000 0.846 297 K CB 1.425 33.864 32.500 -0.102 0.000 1.141 297 K HN 0.884 nan 8.250 nan 0.000 0.434 298 N N -0.949 117.354 118.700 -0.662 0.000 2.408 298 N HA -0.012 4.728 4.740 -0.000 0.000 0.260 298 N C 0.787 176.231 175.510 -0.110 0.000 1.242 298 N CA -0.336 52.504 53.050 -0.350 0.000 0.959 298 N CB 0.992 39.227 38.487 -0.420 0.000 1.201 298 N HN 0.567 nan 8.380 nan 0.000 0.511 299 S N 0.205 115.899 115.700 -0.011 0.000 2.423 299 S HA -0.232 4.238 4.470 -0.000 0.000 0.238 299 S C 1.345 175.933 174.600 -0.021 0.000 1.028 299 S CA 1.016 59.218 58.200 0.005 0.000 1.000 299 S CB -0.439 62.778 63.200 0.028 0.000 0.797 299 S HN 0.619 nan 8.310 nan 0.000 0.487 300 K N 0.828 121.199 120.400 -0.048 0.000 2.555 300 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 300 K C 1.402 177.968 176.600 -0.057 0.000 1.032 300 K CA 0.431 56.690 56.287 -0.047 0.000 1.004 300 K CB -0.480 31.988 32.500 -0.053 0.000 0.804 300 K HN 0.649 nan 8.250 nan 0.000 0.496 301 G N 1.358 110.113 108.800 -0.075 0.000 2.179 301 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 301 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 301 G C 0.031 174.877 174.900 -0.091 0.000 0.977 301 G CA 0.336 45.397 45.100 -0.065 0.000 0.641 301 G HN 0.282 nan 8.290 nan 0.000 0.533 302 V N 0.236 120.063 119.914 -0.145 0.000 2.644 302 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 302 V C -0.103 175.843 176.094 -0.248 0.000 1.053 302 V CA -0.842 61.365 62.300 -0.154 0.000 0.987 302 V CB 1.344 33.084 31.823 -0.138 0.000 1.006 302 V HN 0.154 nan 8.190 nan 0.000 0.472 303 D N 4.531 124.840 120.400 -0.152 0.000 2.425 303 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 303 D C 0.571 176.785 176.300 -0.144 0.000 1.147 303 D CA 0.437 54.370 54.000 -0.112 0.000 0.879 303 D CB 0.948 41.749 40.800 0.001 0.000 1.179 303 D HN 0.620 nan 8.370 nan 0.000 0.456 304 F N 0.711 120.658 119.950 -0.005 0.000 2.259 304 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 304 F C 0.494 176.057 175.800 -0.395 0.000 1.088 304 F CA 0.921 58.841 58.000 -0.134 0.000 1.358 304 F CB 0.123 39.093 39.000 -0.049 0.000 1.040 304 F HN 0.318 nan 8.300 nan 0.000 0.505 305 Y N -1.391 119.053 120.300 0.240 0.000 2.588 305 Y HA 0.525 5.075 4.550 -0.000 0.000 0.343 305 Y C 0.516 176.471 175.900 0.091 0.000 1.065 305 Y CA -1.843 56.354 58.100 0.160 0.000 1.038 305 Y CB 0.680 39.236 38.460 0.160 0.000 1.297 305 Y HN -0.224 nan 8.280 nan 0.000 0.467 306 G N 1.730 110.669 108.800 0.232 0.000 2.483 306 G HA2 0.272 4.232 3.960 -0.000 0.000 0.248 306 G HA3 0.272 4.232 3.960 -0.000 0.000 0.248 306 G C -1.629 173.303 174.900 0.054 0.000 1.248 306 G CA -1.198 43.980 45.100 0.130 0.000 0.838 306 G HN 0.473 nan 8.290 nan 0.000 0.566 307 P HA -0.144 nan 4.420 nan 0.000 0.222 307 P C -0.195 176.603 177.300 -0.836 0.000 1.142 307 P CA 1.435 64.267 63.100 -0.446 0.000 0.788 307 P CB 0.032 31.401 31.700 -0.552 0.000 0.767 308 Y N -1.920 118.451 120.300 0.119 0.000 2.768 308 Y HA 0.193 4.743 4.550 -0.000 0.000 0.249 308 Y C 1.496 177.451 175.900 0.092 0.000 1.146 308 Y CA -0.529 57.632 58.100 0.101 0.000 1.171 308 Y CB -0.056 38.452 38.460 0.080 0.000 1.249 308 Y HN -0.212 nan 8.280 nan 0.000 0.567 309 D N 1.241 121.743 120.400 0.171 0.000 2.097 309 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 309 D C 2.252 178.624 176.300 0.120 0.000 0.989 309 D CA 1.664 55.761 54.000 0.161 0.000 0.827 309 D CB -0.080 40.851 40.800 0.218 0.000 0.966 309 D HN 0.381 nan 8.370 nan 0.000 0.456 310 A N 0.625 123.500 122.820 0.092 0.000 1.883 310 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 310 A C 2.138 179.758 177.584 0.060 0.000 1.186 310 A CA 1.755 53.819 52.037 0.045 0.000 0.624 310 A CB -0.738 18.277 19.000 0.024 0.000 0.822 310 A HN 0.231 nan 8.150 nan 0.000 0.444 311 Q N -0.770 119.098 119.800 0.112 0.000 2.096 311 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 311 Q C 2.053 178.096 176.000 0.072 0.000 0.982 311 Q CA 1.822 57.690 55.803 0.109 0.000 0.850 311 Q CB -0.158 28.688 28.738 0.180 0.000 0.901 311 Q HN 0.797 nan 8.270 nan 0.000 0.422 312 E N 0.289 120.537 120.200 0.080 0.000 2.106 312 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 312 E C 2.004 178.594 176.600 -0.016 0.000 0.984 312 E CA 0.561 56.983 56.400 0.037 0.000 0.806 312 E CB -0.016 29.716 29.700 0.054 0.000 0.750 312 E HN 0.302 nan 8.360 nan 0.000 0.458 313 L N 0.765 121.981 121.223 -0.011 0.000 2.027 313 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 313 L C 2.350 179.176 176.870 -0.074 0.000 1.074 313 L CA 0.992 55.782 54.840 -0.084 0.000 0.745 313 L CB -0.141 41.922 42.059 0.008 0.000 0.898 313 L HN 0.079 nan 8.230 nan 0.000 0.433 314 V N 0.319 120.255 119.914 0.037 0.000 2.332 314 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 314 V C 2.511 178.640 176.094 0.057 0.000 1.055 314 V CA 2.056 64.412 62.300 0.093 0.000 1.038 314 V CB -0.525 31.343 31.823 0.076 0.000 0.651 314 V HN 0.509 nan 8.190 nan 0.000 0.450 315 E N 1.357 121.564 120.200 0.010 0.000 2.110 315 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 315 E C 2.257 178.845 176.600 -0.021 0.000 0.988 315 E CA 1.854 58.251 56.400 -0.005 0.000 0.804 315 E CB -0.467 29.229 29.700 -0.007 0.000 0.745 315 E HN 0.711 nan 8.360 nan 0.000 0.458 316 S N -1.207 114.435 115.700 -0.097 0.000 2.447 316 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 316 S C 1.647 176.178 174.600 -0.115 0.000 1.006 316 S CA 0.796 58.902 58.200 -0.157 0.000 0.957 316 S CB -0.616 62.391 63.200 -0.322 0.000 0.773 316 S HN 0.476 nan 8.310 nan 0.000 0.507 317 Y N 1.337 121.669 120.300 0.054 0.000 2.468 317 Y HA 0.351 4.901 4.550 -0.000 0.000 0.268 317 Y C 2.096 178.029 175.900 0.055 0.000 1.177 317 Y CA -0.406 57.731 58.100 0.061 0.000 1.265 317 Y CB 0.090 38.576 38.460 0.044 0.000 1.103 317 Y HN 0.215 nan 8.280 nan 0.000 0.522 318 K N 0.816 121.299 120.400 0.138 0.000 2.030 318 K HA -0.311 4.009 4.320 -0.000 0.000 0.222 318 K C 0.891 177.459 176.600 -0.053 0.000 1.056 318 K CA 2.543 58.822 56.287 -0.013 0.000 0.957 318 K CB -0.307 32.093 32.500 -0.166 0.000 0.727 318 K HN 0.445 nan 8.250 nan 0.000 0.452 319 H N -0.585 118.533 119.070 0.081 0.000 2.563 319 H HA 0.042 4.598 4.556 -0.000 0.000 0.272 319 H C 1.374 176.747 175.328 0.077 0.000 1.005 319 H CA 0.954 57.042 56.048 0.065 0.000 1.171 319 H CB 0.315 30.108 29.762 0.052 0.000 1.351 319 H HN 0.452 nan 8.280 nan 0.000 0.602 320 E N -0.210 120.105 120.200 0.191 0.000 2.290 320 E HA 0.072 4.422 4.350 -0.000 0.000 0.199 320 E C 1.605 178.294 176.600 0.148 0.000 0.912 320 E CA -0.066 56.429 56.400 0.159 0.000 0.924 320 E CB 0.335 30.136 29.700 0.167 0.000 0.901 320 E HN 0.323 nan 8.360 nan 0.000 0.487 321 L N 1.027 122.328 121.223 0.131 0.000 2.079 321 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 321 L C 0.880 177.808 176.870 0.097 0.000 1.081 321 L CA 1.249 56.151 54.840 0.103 0.000 0.752 321 L CB -0.272 41.828 42.059 0.067 0.000 0.896 321 L HN 0.239 nan 8.230 nan 0.000 0.433 322 D N -0.687 119.754 120.400 0.069 0.000 2.945 322 D HA -0.236 4.404 4.640 -0.000 0.000 0.225 322 D C -0.226 176.087 176.300 0.022 0.000 1.158 322 D CA 0.718 54.748 54.000 0.050 0.000 0.805 322 D CB -0.782 40.065 40.800 0.078 0.000 1.098 322 D HN 0.346 nan 8.370 nan 0.000 0.426 323 I N -0.157 120.413 120.570 0.000 0.000 2.644 323 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 323 I C -0.595 175.487 176.117 -0.058 0.000 1.180 323 I CA -0.991 60.293 61.300 -0.027 0.000 1.040 323 I CB 1.633 39.638 38.000 0.009 0.000 1.255 323 I HN -0.123 nan 8.210 nan 0.000 0.422 324 E N 5.435 125.523 120.200 -0.186 0.000 2.324 324 E HA 0.301 4.651 4.350 -0.000 0.000 0.271 324 E C -1.337 175.245 176.600 -0.030 0.000 1.028 324 E CA -0.132 56.139 56.400 -0.214 0.000 0.890 324 E CB 1.053 30.393 29.700 -0.600 0.000 1.004 324 E HN 0.397 nan 8.360 nan 0.000 0.431 325 V N 5.469 125.400 119.914 0.028 0.000 2.439 325 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 325 V C -0.340 175.793 176.094 0.066 0.000 1.039 325 V CA -0.760 61.594 62.300 0.089 0.000 0.913 325 V CB 1.676 33.548 31.823 0.082 0.000 0.983 325 V HN 0.508 nan 8.190 nan 0.000 0.460 326 V N 8.065 128.029 119.914 0.083 0.000 2.277 326 V HA 0.313 4.433 4.120 -0.000 0.000 0.269 326 V C -2.044 174.047 176.094 -0.005 0.000 1.036 326 V CA -1.504 60.815 62.300 0.031 0.000 0.821 326 V CB 1.249 33.139 31.823 0.111 0.000 1.052 326 V HN 0.750 nan 8.190 nan 0.000 0.462 327 P HA 0.442 nan 4.420 nan 0.000 0.282 327 P C -1.132 176.048 177.300 -0.201 0.000 1.249 327 P CA -0.276 62.802 63.100 -0.037 0.000 0.806 327 P CB 1.270 32.953 31.700 -0.028 0.000 0.984 328 F N 1.344 121.351 119.950 0.094 0.000 2.565 328 F HA 0.474 5.001 4.527 -0.000 0.000 0.313 328 F C 0.829 176.721 175.800 0.153 0.000 1.091 328 F CA -0.865 57.195 58.000 0.099 0.000 0.915 328 F CB 2.099 41.162 39.000 0.105 0.000 1.208 328 F HN 0.152 nan 8.300 nan 0.000 0.453 329 R N 1.881 122.568 120.500 0.311 0.000 2.549 329 R HA 0.512 4.852 4.340 -0.000 0.000 0.267 329 R C -0.456 176.047 176.300 0.337 0.000 1.045 329 R CA -1.108 55.141 56.100 0.250 0.000 1.115 329 R CB 0.656 30.993 30.300 0.063 0.000 1.121 329 R HN 0.628 nan 8.270 nan 0.000 0.543 330 M N 2.501 122.320 119.600 0.365 0.000 2.453 330 M HA -0.025 4.455 4.480 -0.000 0.000 0.420 330 M C -1.240 175.186 176.300 0.211 0.000 1.649 330 M CA 0.726 56.190 55.300 0.274 0.000 0.937 330 M CB -0.250 32.503 32.600 0.254 0.000 2.111 330 M HN 0.202 nan 8.290 nan 0.000 0.497 331 V N 6.893 126.912 119.914 0.176 0.000 2.389 331 V HA 0.347 4.467 4.120 -0.000 0.000 0.264 331 V C 0.562 176.789 176.094 0.222 0.000 1.049 331 V CA -0.152 62.242 62.300 0.156 0.000 0.932 331 V CB 0.537 32.378 31.823 0.031 0.000 1.011 331 V HN 0.958 nan 8.190 nan 0.000 0.475 332 T N 4.263 118.954 114.554 0.228 0.000 2.910 332 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 332 T C -1.202 173.560 174.700 0.105 0.000 1.050 332 T CA -0.431 61.806 62.100 0.228 0.000 1.011 332 T CB 1.335 70.279 68.868 0.127 0.000 1.195 332 T HN 0.460 nan 8.240 nan 0.000 0.540 333 Y N 1.795 121.961 120.300 -0.223 0.000 2.310 333 Y HA 0.619 5.169 4.550 -0.000 0.000 0.326 333 Y C -0.830 174.800 175.900 -0.450 0.000 1.151 333 Y CA -1.282 56.425 58.100 -0.655 0.000 1.195 333 Y CB 0.610 38.623 38.460 -0.744 0.000 1.210 333 Y HN 0.432 nan 8.280 nan 0.000 0.483 334 L N 9.435 129.864 121.223 -1.323 0.000 2.337 334 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 334 L C -2.014 174.068 176.870 -1.312 0.000 1.018 334 L CA -1.846 52.413 54.840 -0.969 0.000 0.876 334 L CB 1.430 43.170 42.059 -0.531 0.000 1.236 334 L HN 0.521 nan 8.230 nan 0.000 0.436 335 P HA -0.205 nan 4.420 nan 0.000 0.213 335 P C 0.790 177.835 177.300 -0.425 0.000 1.176 335 P CA 1.406 64.075 63.100 -0.718 0.000 0.919 335 P CB 0.294 31.745 31.700 -0.415 0.000 0.791 336 D N -0.710 119.496 120.400 -0.323 0.000 2.182 336 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 336 D C 1.527 177.716 176.300 -0.186 0.000 0.986 336 D CA 1.143 55.020 54.000 -0.206 0.000 0.847 336 D CB -0.480 40.221 40.800 -0.165 0.000 0.942 336 D HN 0.435 nan 8.370 nan 0.000 0.467 337 E N 0.084 120.139 120.200 -0.242 0.000 2.481 337 E HA -0.012 4.338 4.350 -0.000 0.000 0.198 337 E C -0.356 176.142 176.600 -0.169 0.000 1.027 337 E CA -0.187 56.107 56.400 -0.177 0.000 0.900 337 E CB 0.421 30.021 29.700 -0.166 0.000 0.993 337 E HN -0.023 nan 8.360 nan 0.000 0.482 338 D N 1.838 122.087 120.400 -0.251 0.000 2.890 338 D HA -0.204 4.436 4.640 -0.000 0.000 0.226 338 D C -0.738 175.555 176.300 -0.012 0.000 1.207 338 D CA 1.245 55.183 54.000 -0.102 0.000 0.764 338 D CB -0.768 40.047 40.800 0.025 0.000 0.948 338 D HN 0.390 nan 8.370 nan 0.000 0.404 339 R N -0.380 120.041 120.500 -0.132 0.000 2.765 339 R HA 0.572 4.912 4.340 -0.000 0.000 0.277 339 R C -1.487 174.765 176.300 -0.079 0.000 1.028 339 R CA -1.020 55.095 56.100 0.025 0.000 0.860 339 R CB 0.306 30.608 30.300 0.003 0.000 1.270 339 R HN -0.061 nan 8.270 nan 0.000 0.484 340 Y N 0.230 120.577 120.300 0.077 0.000 2.488 340 Y HA 0.903 5.453 4.550 -0.000 0.000 0.325 340 Y C 0.239 176.147 175.900 0.014 0.000 1.204 340 Y CA 0.197 58.339 58.100 0.069 0.000 1.229 340 Y CB 2.463 40.963 38.460 0.067 0.000 1.274 340 Y HN 1.004 nan 8.280 nan 0.000 0.493 341 A N 1.476 124.405 122.820 0.180 0.000 2.581 341 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 341 A C -3.232 174.432 177.584 0.133 0.000 1.035 341 A CA -1.615 50.495 52.037 0.121 0.000 0.684 341 A CB 0.720 19.752 19.000 0.053 0.000 1.282 341 A HN 0.393 nan 8.150 nan 0.000 0.417 342 P HA 0.203 nan 4.420 nan 0.000 0.268 342 P C 0.941 178.307 177.300 0.110 0.000 1.204 342 P CA -0.161 63.047 63.100 0.181 0.000 0.768 342 P CB 0.497 32.329 31.700 0.221 0.000 0.842 343 I N 3.776 124.413 120.570 0.112 0.000 2.335 343 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 343 I C 1.448 177.590 176.117 0.042 0.000 1.129 343 I CA 1.753 63.097 61.300 0.075 0.000 1.402 343 I CB -0.566 37.494 38.000 0.099 0.000 1.069 343 I HN 0.366 nan 8.210 nan 0.000 0.424 344 D N -0.495 119.925 120.400 0.034 0.000 2.378 344 D HA -0.193 4.447 4.640 -0.000 0.000 0.227 344 D C 1.552 177.851 176.300 -0.003 0.000 1.012 344 D CA 0.843 54.841 54.000 -0.003 0.000 0.905 344 D CB -0.470 40.307 40.800 -0.037 0.000 0.895 344 D HN 0.545 nan 8.370 nan 0.000 0.532 345 Q N 0.038 119.846 119.800 0.013 0.000 2.247 345 Q HA 0.267 4.607 4.340 -0.000 0.000 0.211 345 Q C 0.790 176.788 176.000 -0.003 0.000 0.861 345 Q CA -0.099 55.708 55.803 0.006 0.000 0.949 345 Q CB 1.161 29.911 28.738 0.020 0.000 1.115 345 Q HN 0.526 nan 8.270 nan 0.000 0.507 346 I N -3.027 117.540 120.570 -0.005 0.000 2.797 346 I HA 0.511 4.681 4.170 -0.000 0.000 0.307 346 I C -0.814 175.291 176.117 -0.020 0.000 1.033 346 I CA -1.116 60.172 61.300 -0.020 0.000 1.071 346 I CB 1.982 39.963 38.000 -0.032 0.000 1.255 346 I HN -0.286 nan 8.210 nan 0.000 0.445 347 D N 3.496 123.880 120.400 -0.027 0.000 2.441 347 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 347 D C 1.219 177.503 176.300 -0.027 0.000 1.156 347 D CA -0.271 53.715 54.000 -0.024 0.000 0.896 347 D CB 1.063 41.848 40.800 -0.026 0.000 1.028 347 D HN 0.724 nan 8.370 nan 0.000 0.509 348 T N 0.108 114.651 114.554 -0.018 0.000 3.202 348 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 348 T C 1.273 175.961 174.700 -0.020 0.000 1.183 348 T CA 0.882 62.971 62.100 -0.018 0.000 1.055 348 T CB -0.094 68.772 68.868 -0.003 0.000 0.898 348 T HN 0.230 nan 8.240 nan 0.000 0.555 349 T N 1.852 116.393 114.554 -0.022 0.000 3.044 349 T HA 0.115 4.465 4.350 -0.000 0.000 0.237 349 T C 1.497 176.180 174.700 -0.029 0.000 1.001 349 T CA 0.399 62.486 62.100 -0.021 0.000 1.160 349 T CB 0.063 68.921 68.868 -0.017 0.000 0.889 349 T HN 0.647 nan 8.240 nan 0.000 0.442 350 K N 2.325 122.705 120.400 -0.032 0.000 2.446 350 K HA 0.215 4.535 4.320 -0.000 0.000 0.203 350 K C 0.046 176.615 176.600 -0.051 0.000 1.027 350 K CA -0.170 56.094 56.287 -0.038 0.000 1.166 350 K CB 0.135 32.615 32.500 -0.034 0.000 0.869 350 K HN 0.337 nan 8.250 nan 0.000 0.504 351 T N -1.652 112.867 114.554 -0.058 0.000 2.993 351 T HA 0.283 4.633 4.350 -0.000 0.000 0.312 351 T C -1.190 173.455 174.700 -0.091 0.000 1.115 351 T CA -0.967 61.084 62.100 -0.082 0.000 1.027 351 T CB 2.151 70.965 68.868 -0.090 0.000 1.116 351 T HN 0.231 nan 8.240 nan 0.000 0.464 352 R N 2.069 122.499 120.500 -0.117 0.000 2.410 352 R HA 0.639 4.979 4.340 -0.000 0.000 0.288 352 R C -0.091 176.107 176.300 -0.171 0.000 1.051 352 R CA -0.284 55.743 56.100 -0.122 0.000 1.021 352 R CB 0.861 31.088 30.300 -0.121 0.000 1.032 352 R HN 0.964 nan 8.270 nan 0.000 0.481 353 T N 1.093 115.568 114.554 -0.133 0.000 2.930 353 T HA 0.616 4.965 4.350 -0.000 0.000 0.290 353 T C -0.277 174.361 174.700 -0.104 0.000 1.052 353 T CA -0.905 61.107 62.100 -0.147 0.000 1.017 353 T CB 1.500 70.326 68.868 -0.070 0.000 1.137 353 T HN 0.407 nan 8.240 nan 0.000 0.511 354 L N 1.469 122.642 121.223 -0.083 0.000 2.445 354 L HA 0.632 4.972 4.340 -0.000 0.000 0.262 354 L C -0.812 176.177 176.870 0.198 0.000 0.974 354 L CA -0.882 53.973 54.840 0.025 0.000 0.822 354 L CB 2.288 44.300 42.059 -0.078 0.000 1.339 354 L HN 0.875 nan 8.230 nan 0.000 0.409 355 N N 3.434 122.289 118.700 0.258 0.000 2.503 355 N HA 0.389 5.129 4.740 -0.000 0.000 0.287 355 N C -1.738 173.910 175.510 0.231 0.000 1.096 355 N CA -0.436 52.805 53.050 0.318 0.000 0.936 355 N CB 2.044 40.667 38.487 0.228 0.000 1.570 355 N HN 0.526 nan 8.380 nan 0.000 0.504 356 I N 3.014 123.699 120.570 0.193 0.000 2.297 356 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 356 I C 1.169 177.262 176.117 -0.040 0.000 1.033 356 I CA -0.397 60.823 61.300 -0.135 0.000 1.253 356 I CB 1.129 38.651 38.000 -0.796 0.000 1.396 356 I HN 0.510 nan 8.210 nan 0.000 0.476 357 S N 4.305 120.008 115.700 0.005 0.000 2.624 357 S HA 0.277 4.747 4.470 -0.000 0.000 0.263 357 S C 1.411 176.036 174.600 0.042 0.000 1.287 357 S CA -0.081 58.160 58.200 0.068 0.000 0.990 357 S CB 1.521 64.760 63.200 0.064 0.000 0.950 357 S HN 0.750 nan 8.310 nan 0.000 0.561 358 G N 0.738 109.599 108.800 0.102 0.000 2.446 358 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 358 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 358 G C 1.293 176.220 174.900 0.044 0.000 1.168 358 G CA 1.349 46.510 45.100 0.100 0.000 0.771 358 G HN 0.767 nan 8.290 nan 0.000 0.551 359 T N 0.858 115.435 114.554 0.039 0.000 2.607 359 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 359 T C 2.192 176.883 174.700 -0.014 0.000 1.049 359 T CA 1.863 63.974 62.100 0.020 0.000 1.162 359 T CB -0.283 68.600 68.868 0.024 0.000 0.863 359 T HN 0.439 nan 8.240 nan 0.000 0.424 360 E N 0.900 121.079 120.200 -0.034 0.000 2.097 360 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 360 E C 1.988 178.512 176.600 -0.128 0.000 1.000 360 E CA 1.033 57.385 56.400 -0.081 0.000 0.804 360 E CB -0.648 28.989 29.700 -0.104 0.000 0.740 360 E HN 0.388 nan 8.360 nan 0.000 0.454 361 L N 1.268 122.404 121.223 -0.145 0.000 2.027 361 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 361 L C 2.594 179.420 176.870 -0.073 0.000 1.074 361 L CA 2.417 57.159 54.840 -0.162 0.000 0.745 361 L CB -0.798 41.191 42.059 -0.117 0.000 0.898 361 L HN 0.256 nan 8.230 nan 0.000 0.433 362 R N -0.164 120.320 120.500 -0.026 0.000 2.113 362 R HA -0.280 4.060 4.340 -0.000 0.000 0.244 362 R C 2.419 178.700 176.300 -0.032 0.000 1.142 362 R CA 2.172 58.266 56.100 -0.009 0.000 0.953 362 R CB -0.874 29.432 30.300 0.009 0.000 0.860 362 R HN 0.418 nan 8.270 nan 0.000 0.438 363 R N 0.567 121.041 120.500 -0.043 0.000 2.083 363 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 363 R C 2.532 178.790 176.300 -0.070 0.000 1.137 363 R CA 1.984 58.052 56.100 -0.053 0.000 0.951 363 R CB -0.157 30.113 30.300 -0.051 0.000 0.851 363 R HN 0.358 nan 8.270 nan 0.000 0.434 364 R N 0.396 120.843 120.500 -0.090 0.000 2.083 364 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 364 R C 2.478 178.728 176.300 -0.082 0.000 1.137 364 R CA 1.569 57.609 56.100 -0.099 0.000 0.951 364 R CB -0.654 29.563 30.300 -0.138 0.000 0.851 364 R HN 0.312 nan 8.270 nan 0.000 0.434 365 L N 0.287 121.469 121.223 -0.069 0.000 2.127 365 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 365 L C 2.747 179.583 176.870 -0.056 0.000 1.089 365 L CA 1.262 56.072 54.840 -0.050 0.000 0.757 365 L CB -0.328 41.714 42.059 -0.028 0.000 0.899 365 L HN 0.186 nan 8.230 nan 0.000 0.434 366 R N -0.125 120.337 120.500 -0.064 0.000 2.240 366 R HA -0.055 4.285 4.340 -0.000 0.000 0.203 366 R C 1.835 178.067 176.300 -0.113 0.000 1.011 366 R CA 0.913 56.965 56.100 -0.082 0.000 1.007 366 R CB 0.307 30.566 30.300 -0.070 0.000 0.911 366 R HN 0.387 nan 8.270 nan 0.000 0.468 367 V N -4.419 115.435 119.914 -0.100 0.000 3.661 367 V HA 0.436 4.556 4.120 -0.000 0.000 0.271 367 V C 0.920 176.958 176.094 -0.093 0.000 1.315 367 V CA 0.582 62.817 62.300 -0.108 0.000 1.072 367 V CB 0.622 32.389 31.823 -0.093 0.000 0.830 367 V HN 0.296 nan 8.190 nan 0.000 0.443 368 G N 0.060 108.812 108.800 -0.080 0.000 2.141 368 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.242 368 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.242 368 G C 0.623 175.485 174.900 -0.063 0.000 0.982 368 G CA 0.136 45.196 45.100 -0.067 0.000 0.662 368 G HN 1.441 nan 8.290 nan 0.000 0.527 369 G N -0.475 108.283 108.800 -0.072 0.000 2.614 369 G HA2 0.465 4.425 3.960 -0.000 0.000 0.239 369 G HA3 0.465 4.425 3.960 -0.000 0.000 0.239 369 G C 0.089 174.942 174.900 -0.079 0.000 1.240 369 G CA 0.096 45.152 45.100 -0.073 0.000 0.842 369 G HN 0.361 nan 8.290 nan 0.000 0.584 370 E N -0.942 119.211 120.200 -0.077 0.000 2.366 370 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 370 E C -0.385 176.136 176.600 -0.132 0.000 1.051 370 E CA -0.207 56.142 56.400 -0.084 0.000 0.884 370 E CB 1.126 30.788 29.700 -0.064 0.000 1.006 370 E HN 0.179 nan 8.360 nan 0.000 0.417 371 I N 5.296 125.778 120.570 -0.147 0.000 2.382 371 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 371 I C -2.177 173.784 176.117 -0.260 0.000 1.002 371 I CA -2.428 58.733 61.300 -0.231 0.000 1.135 371 I CB 1.350 39.252 38.000 -0.163 0.000 1.288 371 I HN 0.430 nan 8.210 nan 0.000 0.448 372 P HA -0.034 nan 4.420 nan 0.000 0.263 372 P C 0.692 177.712 177.300 -0.466 0.000 1.168 372 P CA 0.125 62.893 63.100 -0.554 0.000 0.759 372 P CB 0.612 31.522 31.700 -1.317 0.000 0.782 373 E N 2.516 122.584 120.200 -0.220 0.000 2.160 373 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 373 E C 1.753 178.267 176.600 -0.144 0.000 0.991 373 E CA 1.422 57.751 56.400 -0.119 0.000 0.810 373 E CB -0.266 29.427 29.700 -0.011 0.000 0.742 373 E HN 0.744 nan 8.360 nan 0.000 0.466 374 W N -0.125 121.093 121.300 -0.138 0.000 2.519 374 W HA -0.054 4.606 4.660 -0.000 0.000 0.266 374 W C 1.684 178.076 176.519 -0.212 0.000 1.253 374 W CA -0.042 57.145 57.345 -0.263 0.000 1.274 374 W CB -0.969 28.166 29.460 -0.541 0.000 1.114 374 W HN -0.092 nan 8.180 nan 0.000 0.596 375 F N 2.287 121.699 119.950 -0.897 0.000 2.074 375 F HA 0.116 4.643 4.527 -0.000 0.000 0.293 375 F C 1.297 176.914 175.800 -0.304 0.000 1.116 375 F CA 1.864 59.429 58.000 -0.724 0.000 1.212 375 F CB -0.394 37.974 39.000 -1.054 0.000 0.998 375 F HN -0.188 nan 8.300 nan 0.000 0.471 376 S N -2.345 113.156 115.700 -0.332 0.000 2.661 376 S HA 0.441 4.911 4.470 -0.000 0.000 0.285 376 S C -1.580 172.950 174.600 -0.116 0.000 1.138 376 S CA -0.660 57.427 58.200 -0.189 0.000 0.855 376 S CB 0.426 63.699 63.200 0.121 0.000 1.136 376 S HN 0.034 nan 8.310 nan 0.000 0.484 377 Y N 2.551 122.840 120.300 -0.019 0.000 2.411 377 Y HA 0.246 4.796 4.550 -0.000 0.000 0.333 377 Y C -1.003 174.897 175.900 0.001 0.000 1.186 377 Y CA -1.349 56.743 58.100 -0.014 0.000 1.381 377 Y CB 0.238 38.688 38.460 -0.018 0.000 1.273 377 Y HN 0.533 nan 8.280 nan 0.000 0.546 378 P HA -0.230 nan 4.420 nan 0.000 0.216 378 P C 0.484 177.828 177.300 0.074 0.000 1.153 378 P CA 1.917 65.061 63.100 0.074 0.000 0.858 378 P CB 0.406 32.138 31.700 0.052 0.000 0.789 379 E N -0.064 120.187 120.200 0.085 0.000 2.110 379 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 379 E C 2.209 178.833 176.600 0.040 0.000 0.988 379 E CA 0.766 57.194 56.400 0.047 0.000 0.804 379 E CB -1.481 28.236 29.700 0.028 0.000 0.745 379 E HN 0.090 nan 8.360 nan 0.000 0.458 380 V N 0.665 120.620 119.914 0.068 0.000 2.261 380 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 380 V C 2.241 178.372 176.094 0.062 0.000 1.047 380 V CA 1.604 63.934 62.300 0.050 0.000 1.015 380 V CB -0.489 31.388 31.823 0.090 0.000 0.642 380 V HN 0.164 nan 8.190 nan 0.000 0.446 381 V N -0.174 119.796 119.914 0.093 0.000 2.392 381 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 381 V C 2.389 178.505 176.094 0.038 0.000 1.059 381 V CA 2.225 64.572 62.300 0.078 0.000 1.051 381 V CB -0.804 31.056 31.823 0.062 0.000 0.658 381 V HN 0.532 nan 8.190 nan 0.000 0.455 382 K N 0.082 120.499 120.400 0.028 0.000 2.026 382 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 382 K C 2.127 178.730 176.600 0.005 0.000 1.048 382 K CA 1.737 58.031 56.287 0.013 0.000 0.929 382 K CB -0.230 32.277 32.500 0.012 0.000 0.713 382 K HN 0.425 nan 8.250 nan 0.000 0.439 383 I N 1.193 121.764 120.570 0.002 0.000 2.286 383 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 383 I C 2.218 178.327 176.117 -0.013 0.000 1.115 383 I CA 0.978 62.272 61.300 -0.011 0.000 1.392 383 I CB -0.159 37.825 38.000 -0.027 0.000 1.065 383 I HN 0.195 nan 8.210 nan 0.000 0.418 384 L N 0.148 121.370 121.223 -0.001 0.000 2.017 384 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 384 L C 2.814 179.685 176.870 0.001 0.000 1.073 384 L CA 1.476 56.318 54.840 0.004 0.000 0.745 384 L CB -0.576 41.509 42.059 0.042 0.000 0.894 384 L HN 0.174 nan 8.230 nan 0.000 0.432 385 R N -0.094 120.408 120.500 0.003 0.000 2.091 385 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 385 R C 2.163 178.457 176.300 -0.010 0.000 1.136 385 R CA 1.437 57.533 56.100 -0.007 0.000 0.959 385 R CB -0.325 29.970 30.300 -0.009 0.000 0.856 385 R HN 0.417 nan 8.270 nan 0.000 0.437 386 E N 0.288 120.482 120.200 -0.010 0.000 2.070 386 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 386 E C 1.641 178.231 176.600 -0.017 0.000 1.004 386 E CA 1.933 58.325 56.400 -0.013 0.000 0.805 386 E CB 0.054 29.746 29.700 -0.012 0.000 0.744 386 E HN 0.363 nan 8.360 nan 0.000 0.451 387 S N -0.818 114.872 115.700 -0.017 0.000 2.540 387 S HA 0.146 4.616 4.470 -0.000 0.000 0.218 387 S C 0.446 175.037 174.600 -0.015 0.000 0.977 387 S CA -0.421 57.767 58.200 -0.020 0.000 0.918 387 S CB 0.386 63.572 63.200 -0.022 0.000 0.806 387 S HN 0.066 nan 8.310 nan 0.000 0.496 388 N N 3.080 121.773 118.700 -0.012 0.000 2.733 388 N HA 0.267 5.007 4.740 -0.000 0.000 0.271 388 N C -3.165 172.336 175.510 -0.014 0.000 1.720 388 N CA -0.773 52.272 53.050 -0.009 0.000 0.803 388 N CB 1.791 40.275 38.487 -0.004 0.000 1.208 388 N HN 0.361 nan 8.380 nan 0.000 0.498 389 P HA 0.141 nan 4.420 nan 0.000 0.269 389 P C -2.622 174.654 177.300 -0.039 0.000 1.209 389 P CA -0.606 62.481 63.100 -0.022 0.000 0.776 389 P CB 0.391 32.083 31.700 -0.012 0.000 0.876 390 P HA 0.116 nan 4.420 nan 0.000 0.272 390 P C 1.171 178.397 177.300 -0.124 0.000 1.240 390 P CA -0.277 62.771 63.100 -0.086 0.000 0.791 390 P CB 0.711 32.364 31.700 -0.077 0.000 0.978 391 R N 1.693 122.063 120.500 -0.216 0.000 2.134 391 R HA -0.143 4.197 4.340 -0.000 0.000 0.248 391 R C -0.502 175.629 176.300 -0.281 0.000 1.143 391 R CA 2.212 58.072 56.100 -0.400 0.000 0.957 391 R CB -2.582 27.347 30.300 -0.619 0.000 0.867 391 R HN 0.552 nan 8.270 nan 0.000 0.441 392 P HA -0.114 nan 4.420 nan 0.000 0.229 392 P C 0.464 177.776 177.300 0.021 0.000 1.150 392 P CA 1.246 64.312 63.100 -0.056 0.000 0.765 392 P CB 0.121 31.788 31.700 -0.055 0.000 0.783 393 K N -1.095 119.307 120.400 0.003 0.000 2.380 393 K HA 0.183 4.503 4.320 -0.000 0.000 0.198 393 K C 1.107 177.745 176.600 0.063 0.000 1.070 393 K CA 0.088 56.394 56.287 0.033 0.000 1.040 393 K CB 0.399 32.903 32.500 0.006 0.000 0.903 393 K HN 0.356 nan 8.250 nan 0.000 0.549 394 Q N 0.269 120.121 119.800 0.085 0.000 2.417 394 Q HA 0.288 4.628 4.340 -0.000 0.000 0.241 394 Q C 0.526 176.715 176.000 0.315 0.000 1.008 394 Q CA -0.125 55.784 55.803 0.176 0.000 0.901 394 Q CB 0.757 29.596 28.738 0.169 0.000 1.259 394 Q HN 0.128 nan 8.270 nan 0.000 0.489 395 G N 0.409 109.352 108.800 0.239 0.000 2.488 395 G HA2 0.637 4.597 3.960 -0.000 0.000 0.318 395 G HA3 0.637 4.597 3.960 -0.000 0.000 0.318 395 G C -0.995 174.044 174.900 0.232 0.000 1.188 395 G CA -0.357 44.808 45.100 0.108 0.000 0.944 395 G HN 0.556 nan 8.290 nan 0.000 0.495 396 F N -2.153 117.790 119.950 -0.012 0.000 2.817 396 F HA 0.798 5.325 4.527 -0.000 0.000 0.317 396 F C -0.834 174.960 175.800 -0.009 0.000 1.168 396 F CA -1.509 56.447 58.000 -0.073 0.000 0.911 396 F CB 1.561 40.282 39.000 -0.466 0.000 1.337 396 F HN 0.633 nan 8.300 nan 0.000 0.464 397 S N 1.224 117.149 115.700 0.375 0.000 2.548 397 S HA 0.791 5.261 4.470 -0.000 0.000 0.276 397 S C -1.833 173.042 174.600 0.458 0.000 1.129 397 S CA -0.603 57.777 58.200 0.300 0.000 0.931 397 S CB 1.074 64.387 63.200 0.188 0.000 1.068 397 S HN 0.622 nan 8.310 nan 0.000 0.480 398 I N 4.491 125.323 120.570 0.437 0.000 2.378 398 I HA 0.453 4.622 4.170 -0.000 0.000 0.291 398 I C -0.436 175.834 176.117 0.255 0.000 0.992 398 I CA -0.732 60.782 61.300 0.356 0.000 1.154 398 I CB 1.397 39.638 38.000 0.402 0.000 1.315 398 I HN 0.330 nan 8.210 nan 0.000 0.448 399 V N 6.685 126.701 119.914 0.171 0.000 2.384 399 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 399 V C 0.362 176.485 176.094 0.049 0.000 1.020 399 V CA -0.765 61.600 62.300 0.108 0.000 0.850 399 V CB 1.953 33.780 31.823 0.007 0.000 0.987 399 V HN 0.405 nan 8.190 nan 0.000 0.436 400 L N 5.136 126.391 121.223 0.054 0.000 2.407 400 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 400 L C 1.315 178.177 176.870 -0.014 0.000 1.110 400 L CA 0.100 54.952 54.840 0.021 0.000 0.863 400 L CB 0.001 42.076 42.059 0.027 0.000 1.207 400 L HN 0.833 nan 8.230 nan 0.000 0.454 401 G N 2.433 111.212 108.800 -0.034 0.000 2.647 401 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.234 401 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.234 401 G C 0.867 175.739 174.900 -0.046 0.000 1.252 401 G CA -0.398 44.668 45.100 -0.057 0.000 0.846 401 G HN 0.680 nan 8.290 nan 0.000 0.589 402 N N -0.047 118.619 118.700 -0.056 0.000 2.244 402 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 402 N C 2.671 178.163 175.510 -0.030 0.000 1.016 402 N CA 1.420 54.446 53.050 -0.040 0.000 0.866 402 N CB -0.146 38.315 38.487 -0.044 0.000 0.980 402 N HN 0.577 nan 8.380 nan 0.000 0.430 403 S N 0.495 116.176 115.700 -0.032 0.000 2.423 403 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 403 S C 0.967 175.553 174.600 -0.023 0.000 1.014 403 S CA 0.051 58.236 58.200 -0.025 0.000 0.965 403 S CB -0.308 62.878 63.200 -0.024 0.000 0.785 403 S HN 0.096 nan 8.310 nan 0.000 0.495 404 L N 2.240 123.449 121.223 -0.024 0.000 2.653 404 L HA 0.015 4.355 4.340 -0.000 0.000 0.288 404 L C 1.351 178.208 176.870 -0.021 0.000 1.243 404 L CA 1.118 55.945 54.840 -0.022 0.000 0.906 404 L CB 0.082 42.129 42.059 -0.019 0.000 1.154 404 L HN 0.374 nan 8.230 nan 0.000 0.498 405 T N 2.054 116.594 114.554 -0.023 0.000 3.003 405 T HA 0.128 4.478 4.350 -0.000 0.000 0.261 405 T C 0.574 175.259 174.700 -0.026 0.000 1.003 405 T CA -0.110 61.977 62.100 -0.023 0.000 0.917 405 T CB 0.271 69.125 68.868 -0.023 0.000 1.084 405 T HN 0.452 nan 8.240 nan 0.000 0.522 406 V N 0.492 120.390 119.914 -0.028 0.000 3.385 406 V HA 0.588 4.708 4.120 -0.000 0.000 0.301 406 V C 0.682 176.760 176.094 -0.027 0.000 1.082 406 V CA -0.984 61.297 62.300 -0.031 0.000 1.085 406 V CB 0.910 32.713 31.823 -0.035 0.000 1.152 406 V HN 0.148 nan 8.190 nan 0.000 0.465 407 S N 0.285 115.967 115.700 -0.029 0.000 2.498 407 S HA 0.206 4.676 4.470 -0.000 0.000 0.281 407 S C 1.138 175.723 174.600 -0.025 0.000 1.265 407 S CA -0.007 58.177 58.200 -0.027 0.000 1.071 407 S CB -0.064 63.119 63.200 -0.028 0.000 0.894 407 S HN 0.784 nan 8.310 nan 0.000 0.491 408 R N 3.439 123.926 120.500 -0.022 0.000 2.075 408 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 408 R C 2.165 178.453 176.300 -0.020 0.000 1.126 408 R CA 1.736 57.826 56.100 -0.018 0.000 0.963 408 R CB -0.124 30.166 30.300 -0.016 0.000 0.858 408 R HN 0.733 nan 8.270 nan 0.000 0.435 409 E N 0.368 120.553 120.200 -0.024 0.000 2.023 409 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 409 E C 2.172 178.754 176.600 -0.031 0.000 1.003 409 E CA 1.013 57.397 56.400 -0.026 0.000 0.809 409 E CB 0.022 29.706 29.700 -0.027 0.000 0.755 409 E HN 0.233 nan 8.360 nan 0.000 0.449 410 Q N 0.370 120.150 119.800 -0.033 0.000 2.135 410 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 410 Q C 2.306 178.276 176.000 -0.049 0.000 0.981 410 Q CA 0.848 56.627 55.803 -0.040 0.000 0.856 410 Q CB -0.390 28.325 28.738 -0.038 0.000 0.902 410 Q HN 0.222 nan 8.270 nan 0.000 0.425 411 L N 0.484 121.681 121.223 -0.042 0.000 2.141 411 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 411 L C 2.042 178.878 176.870 -0.056 0.000 1.094 411 L CA 1.562 56.373 54.840 -0.047 0.000 0.763 411 L CB -0.628 41.413 42.059 -0.030 0.000 0.908 411 L HN -0.017 nan 8.230 nan 0.000 0.437 412 S N -0.114 115.564 115.700 -0.037 0.000 2.348 412 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 412 S C 1.949 176.510 174.600 -0.064 0.000 1.033 412 S CA 1.839 60.023 58.200 -0.026 0.000 1.010 412 S CB -0.416 62.782 63.200 -0.004 0.000 0.891 412 S HN 0.500 nan 8.310 nan 0.000 0.442 413 I N 1.848 122.378 120.570 -0.066 0.000 2.179 413 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 413 I C 2.725 178.761 176.117 -0.135 0.000 1.088 413 I CA 1.119 62.368 61.300 -0.084 0.000 1.357 413 I CB -0.589 37.371 38.000 -0.066 0.000 1.051 413 I HN 0.256 nan 8.210 nan 0.000 0.409 414 A N 1.116 123.855 122.820 -0.135 0.000 1.883 414 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 414 A C 2.327 179.737 177.584 -0.290 0.000 1.186 414 A CA 1.634 53.569 52.037 -0.170 0.000 0.624 414 A CB -0.964 17.961 19.000 -0.125 0.000 0.822 414 A HN 0.391 nan 8.150 nan 0.000 0.444 415 L N -1.234 119.791 121.223 -0.330 0.000 2.046 415 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 415 L C 2.566 178.921 176.870 -0.859 0.000 1.077 415 L CA 1.145 55.594 54.840 -0.652 0.000 0.747 415 L CB -0.499 41.299 42.059 -0.434 0.000 0.896 415 L HN 0.492 nan 8.230 nan 0.000 0.432 416 L N -0.634 120.349 121.223 -0.399 0.000 1.976 416 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 416 L C 2.606 179.289 176.870 -0.311 0.000 1.071 416 L CA 1.960 56.650 54.840 -0.250 0.000 0.746 416 L CB -0.641 41.359 42.059 -0.099 0.000 0.890 416 L HN 0.072 nan 8.230 nan 0.000 0.432 417 S N -1.035 114.505 115.700 -0.267 0.000 2.400 417 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 417 S C 1.753 176.146 174.600 -0.345 0.000 1.025 417 S CA 1.636 59.690 58.200 -0.242 0.000 0.993 417 S CB -0.590 62.504 63.200 -0.178 0.000 0.808 417 S HN 0.641 nan 8.310 nan 0.000 0.478 418 T N 1.968 116.239 114.554 -0.472 0.000 2.701 418 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 418 T C 1.403 175.526 174.700 -0.962 0.000 1.040 418 T CA 1.061 62.796 62.100 -0.608 0.000 1.147 418 T CB -0.436 68.100 68.868 -0.554 0.000 0.865 418 T HN 0.300 nan 8.240 nan 0.000 0.426 419 F N 1.477 120.926 119.950 -0.835 0.000 2.161 419 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 419 F C 2.155 177.428 175.800 -0.878 0.000 1.089 419 F CA 0.117 57.489 58.000 -1.048 0.000 1.282 419 F CB -1.381 36.962 39.000 -1.094 0.000 1.010 419 F HN 0.099 nan 8.300 nan 0.000 0.485 420 L N -0.116 120.855 121.223 -0.421 0.000 2.079 420 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 420 L C 2.581 179.373 176.870 -0.130 0.000 1.081 420 L CA 1.639 56.367 54.840 -0.186 0.000 0.752 420 L CB -0.865 41.113 42.059 -0.135 0.000 0.896 420 L HN 0.275 nan 8.230 nan 0.000 0.433 421 Q N -0.781 118.873 119.800 -0.244 0.000 2.224 421 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 421 Q C 2.105 178.179 176.000 0.123 0.000 0.970 421 Q CA 1.456 57.212 55.803 -0.079 0.000 0.865 421 Q CB -0.593 28.091 28.738 -0.090 0.000 0.922 421 Q HN 0.486 nan 8.270 nan 0.000 0.445 422 F N 2.007 121.983 119.950 0.044 0.000 2.171 422 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 422 F C 1.731 177.575 175.800 0.072 0.000 1.090 422 F CA 0.307 58.355 58.000 0.080 0.000 1.293 422 F CB -0.471 38.494 39.000 -0.058 0.000 1.013 422 F HN 0.366 nan 8.300 nan 0.000 0.486 423 G N -0.130 108.834 108.800 0.273 0.000 2.697 423 G HA2 0.029 3.989 3.960 -0.000 0.000 0.240 423 G HA3 0.029 3.989 3.960 -0.000 0.000 0.240 423 G C 0.662 175.692 174.900 0.217 0.000 1.346 423 G CA -0.324 44.901 45.100 0.210 0.000 0.887 423 G HN 1.166 nan 8.290 nan 0.000 0.569 424 G N -2.848 106.044 108.800 0.153 0.000 2.184 424 G HA2 0.438 4.398 3.960 -0.000 0.000 0.206 424 G HA3 0.438 4.398 3.960 -0.000 0.000 0.206 424 G C 1.596 176.570 174.900 0.123 0.000 0.995 424 G CA 0.849 46.025 45.100 0.127 0.000 0.651 424 G HN 3.110 nan 8.290 nan 0.000 0.511 425 G N -0.690 108.191 108.800 0.135 0.000 2.195 425 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.224 425 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.224 425 G C 0.349 175.303 174.900 0.089 0.000 0.990 425 G CA 1.066 46.229 45.100 0.105 0.000 0.639 425 G HN 1.217 nan 8.290 nan 0.000 0.514 426 R N -0.139 120.413 120.500 0.087 0.000 2.490 426 R HA 0.563 4.903 4.340 -0.000 0.000 0.278 426 R C -0.432 175.732 176.300 -0.227 0.000 1.069 426 R CA -0.634 55.408 56.100 -0.098 0.000 1.080 426 R CB 0.304 30.480 30.300 -0.207 0.000 1.030 426 R HN 0.225 nan 8.270 nan 0.000 0.491 427 Y N 3.554 123.626 120.300 -0.380 0.000 2.323 427 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 427 Y C -1.426 174.179 175.900 -0.492 0.000 1.092 427 Y CA -0.229 57.712 58.100 -0.266 0.000 1.150 427 Y CB 0.781 39.176 38.460 -0.108 0.000 1.200 427 Y HN 0.500 nan 8.280 nan 0.000 0.472 428 Y N 4.399 124.518 120.300 -0.302 0.000 2.485 428 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 428 Y C -0.432 175.355 175.900 -0.188 0.000 0.998 428 Y CA -1.104 56.912 58.100 -0.140 0.000 1.059 428 Y CB 2.101 40.562 38.460 0.002 0.000 1.234 428 Y HN 0.458 nan 8.280 nan 0.000 0.461 429 K N 2.442 122.904 120.400 0.103 0.000 2.557 429 K HA 0.426 4.746 4.320 -0.000 0.000 0.261 429 K C -1.939 174.723 176.600 0.103 0.000 0.932 429 K CA -0.668 55.659 56.287 0.067 0.000 0.829 429 K CB 1.478 33.998 32.500 0.033 0.000 1.358 429 K HN 0.574 nan 8.250 nan 0.000 0.430 430 I N 4.434 125.064 120.570 0.100 0.000 2.363 430 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 430 I C -0.326 175.876 176.117 0.142 0.000 1.075 430 I CA -0.123 61.243 61.300 0.110 0.000 1.333 430 I CB -0.393 37.641 38.000 0.056 0.000 1.415 430 I HN 0.496 nan 8.210 nan 0.000 0.502 431 F N 6.596 126.546 119.950 -0.000 0.000 2.332 431 F HA 0.341 4.868 4.527 -0.000 0.000 0.368 431 F C 0.530 176.355 175.800 0.042 0.000 1.110 431 F CA -0.613 57.384 58.000 -0.005 0.000 1.087 431 F CB 0.699 39.677 39.000 -0.037 0.000 1.235 431 F HN 0.440 nan 8.300 nan 0.000 0.470 432 E N 4.757 124.700 120.200 -0.428 0.000 2.130 432 E HA 0.089 4.439 4.350 -0.000 0.000 0.284 432 E C 0.023 176.244 176.600 -0.631 0.000 1.018 432 E CA -0.146 55.997 56.400 -0.429 0.000 0.817 432 E CB 0.561 30.093 29.700 -0.280 0.000 1.078 432 E HN 0.783 nan 8.360 nan 0.000 0.396 433 H N 2.130 121.010 119.070 -0.316 0.000 2.547 433 H HA 0.193 4.749 4.556 -0.000 0.000 0.272 433 H C 0.200 175.473 175.328 -0.092 0.000 0.971 433 H CA 0.129 56.036 56.048 -0.235 0.000 1.245 433 H CB -0.083 29.686 29.762 0.013 0.000 1.440 433 H HN 0.533 nan 8.280 nan 0.000 0.540 434 N N 0.632 119.175 118.700 -0.261 0.000 2.696 434 N HA -0.332 4.408 4.740 -0.000 0.000 0.249 434 N C -0.390 175.205 175.510 0.142 0.000 1.090 434 N CA 0.638 53.650 53.050 -0.063 0.000 0.716 434 N CB -1.100 37.346 38.487 -0.069 0.000 1.020 434 N HN 0.596 nan 8.380 nan 0.000 0.548 435 N N -1.515 117.466 118.700 0.468 0.000 2.815 435 N HA -0.217 4.523 4.740 -0.000 0.000 0.247 435 N C -1.165 174.438 175.510 0.154 0.000 1.030 435 N CA 1.525 54.773 53.050 0.330 0.000 0.881 435 N CB -0.374 38.247 38.487 0.223 0.000 1.134 435 N HN 0.508 nan 8.380 nan 0.000 0.582 436 K N 0.155 120.629 120.400 0.124 0.000 2.310 436 K HA 0.120 4.440 4.320 -0.000 0.000 0.290 436 K C 1.612 178.238 176.600 0.044 0.000 1.077 436 K CA 0.517 56.841 56.287 0.061 0.000 0.922 436 K CB 0.600 33.125 32.500 0.041 0.000 1.057 436 K HN 0.317 nan 8.250 nan 0.000 0.479 437 T N 0.206 114.767 114.554 0.013 0.000 2.849 437 T HA -0.214 4.136 4.350 -0.000 0.000 0.270 437 T C 1.322 176.021 174.700 -0.002 0.000 1.066 437 T CA 1.519 63.606 62.100 -0.022 0.000 1.130 437 T CB -0.225 68.626 68.868 -0.029 0.000 0.864 437 T HN 0.705 nan 8.240 nan 0.000 0.481 438 E N 1.045 121.256 120.200 0.019 0.000 2.333 438 E HA -0.001 4.349 4.350 -0.000 0.000 0.198 438 E C 2.075 178.722 176.600 0.079 0.000 1.007 438 E CA 0.821 57.240 56.400 0.031 0.000 0.845 438 E CB -0.455 29.262 29.700 0.028 0.000 0.766 438 E HN 0.492 nan 8.360 nan 0.000 0.507 439 L N 0.215 121.506 121.223 0.112 0.000 2.269 439 L HA 0.056 4.396 4.340 -0.000 0.000 0.200 439 L C 2.398 179.454 176.870 0.309 0.000 1.069 439 L CA 0.159 55.156 54.840 0.261 0.000 0.804 439 L CB -0.245 41.908 42.059 0.156 0.000 0.987 439 L HN 0.102 nan 8.230 nan 0.000 0.468 440 L N 0.306 121.596 121.223 0.112 0.000 2.081 440 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 440 L C 2.680 179.478 176.870 -0.119 0.000 1.080 440 L CA 1.745 56.526 54.840 -0.097 0.000 0.754 440 L CB -0.714 41.146 42.059 -0.332 0.000 0.893 440 L HN 0.402 nan 8.230 nan 0.000 0.433 441 S N -0.802 114.860 115.700 -0.063 0.000 2.555 441 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 441 S C 1.701 176.264 174.600 -0.063 0.000 0.978 441 S CA 0.561 58.716 58.200 -0.075 0.000 0.934 441 S CB -0.292 62.875 63.200 -0.054 0.000 0.766 441 S HN 0.417 nan 8.310 nan 0.000 0.533 442 L N 0.239 121.456 121.223 -0.011 0.000 2.416 442 L HA 0.294 4.634 4.340 -0.000 0.000 0.216 442 L C 2.158 178.967 176.870 -0.102 0.000 1.098 442 L CA 0.167 54.969 54.840 -0.064 0.000 0.840 442 L CB -0.397 41.696 42.059 0.056 0.000 0.981 442 L HN 0.255 nan 8.230 nan 0.000 0.462 443 I N -0.040 120.464 120.570 -0.110 0.000 2.145 443 I HA -0.359 3.811 4.170 -0.000 0.000 0.244 443 I C 2.551 178.631 176.117 -0.062 0.000 1.075 443 I CA 1.384 62.605 61.300 -0.132 0.000 1.332 443 I CB -0.227 37.704 38.000 -0.115 0.000 1.033 443 I HN 0.390 nan 8.210 nan 0.000 0.410 444 Q N 0.073 119.824 119.800 -0.082 0.000 2.311 444 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 444 Q C 1.705 177.649 176.000 -0.092 0.000 0.954 444 Q CA 1.073 56.837 55.803 -0.065 0.000 0.885 444 Q CB -0.278 28.422 28.738 -0.063 0.000 0.963 444 Q HN 0.532 nan 8.270 nan 0.000 0.471 445 D N -0.435 119.868 120.400 -0.163 0.000 2.144 445 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 445 D C 1.696 177.817 176.300 -0.298 0.000 0.984 445 D CA 0.843 54.687 54.000 -0.261 0.000 0.834 445 D CB -0.209 40.359 40.800 -0.385 0.000 0.955 445 D HN 0.242 nan 8.370 nan 0.000 0.465 446 F N 0.896 120.730 119.950 -0.194 0.000 2.128 446 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 446 F C 2.518 178.219 175.800 -0.166 0.000 1.100 446 F CA 0.450 58.328 58.000 -0.205 0.000 1.260 446 F CB -0.165 38.666 39.000 -0.281 0.000 1.009 446 F HN -0.124 nan 8.300 nan 0.000 0.476 447 I N -0.226 120.369 120.570 0.042 0.000 2.226 447 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 447 I C 2.686 178.805 176.117 0.004 0.000 1.100 447 I CA 1.530 62.835 61.300 0.008 0.000 1.374 447 I CB -1.098 36.914 38.000 0.020 0.000 1.057 447 I HN 0.210 nan 8.210 nan 0.000 0.413 448 G N -0.320 108.463 108.800 -0.028 0.000 2.443 448 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 448 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 448 G C 1.626 176.494 174.900 -0.053 0.000 1.131 448 G CA 0.657 45.732 45.100 -0.042 0.000 0.775 448 G HN 0.361 nan 8.290 nan 0.000 0.547 449 S N -0.197 115.461 115.700 -0.070 0.000 2.603 449 S HA 0.324 4.794 4.470 -0.000 0.000 0.220 449 S C 1.789 176.364 174.600 -0.041 0.000 0.967 449 S CA 0.812 58.967 58.200 -0.075 0.000 0.920 449 S CB 0.070 63.201 63.200 -0.115 0.000 0.773 449 S HN 1.163 nan 8.310 nan 0.000 0.529 450 G N 1.285 110.071 108.800 -0.022 0.000 2.141 450 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.231 450 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.231 450 G C 0.104 174.961 174.900 -0.071 0.000 0.984 450 G CA 0.117 45.209 45.100 -0.015 0.000 0.660 450 G HN 0.482 nan 8.290 nan 0.000 0.525 451 S N -0.340 115.307 115.700 -0.087 0.000 2.632 451 S HA 0.660 5.130 4.470 -0.000 0.000 0.271 451 S C 0.650 174.986 174.600 -0.441 0.000 1.260 451 S CA 0.142 58.229 58.200 -0.189 0.000 1.010 451 S CB 1.818 65.023 63.200 0.008 0.000 0.965 451 S HN 1.336 nan 8.310 nan 0.000 0.534 452 G N 1.355 109.738 108.800 -0.695 0.000 2.384 452 G HA2 0.584 4.544 3.960 -0.000 0.000 0.316 452 G HA3 0.584 4.544 3.960 -0.000 0.000 0.316 452 G C -0.927 173.747 174.900 -0.377 0.000 1.160 452 G CA -0.548 43.927 45.100 -1.043 0.000 0.936 452 G HN 0.567 nan 8.290 nan 0.000 0.455 453 L N 2.874 123.918 121.223 -0.299 0.000 2.307 453 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 453 L C -0.212 176.759 176.870 0.168 0.000 1.023 453 L CA -0.780 54.036 54.840 -0.040 0.000 0.810 453 L CB 2.109 44.108 42.059 -0.099 0.000 1.231 453 L HN 0.345 nan 8.230 nan 0.000 0.423 454 I N 4.786 125.495 120.570 0.232 0.000 2.330 454 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 454 I C -0.245 176.012 176.117 0.233 0.000 1.025 454 I CA -0.194 61.270 61.300 0.272 0.000 1.197 454 I CB 1.232 39.383 38.000 0.252 0.000 1.358 454 I HN 0.430 nan 8.210 nan 0.000 0.467 455 I N 9.264 129.988 120.570 0.257 0.000 2.306 455 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 455 I C -1.123 175.102 176.117 0.179 0.000 1.036 455 I CA -1.698 59.768 61.300 0.276 0.000 1.221 455 I CB 1.308 39.564 38.000 0.426 0.000 1.385 455 I HN 0.381 nan 8.210 nan 0.000 0.472 456 P HA -0.181 nan 4.420 nan 0.000 0.219 456 P C -0.527 176.794 177.300 0.034 0.000 1.144 456 P CA 1.468 64.593 63.100 0.041 0.000 0.806 456 P CB -0.119 31.577 31.700 -0.007 0.000 0.771 457 N N -3.404 115.339 118.700 0.072 0.000 3.185 457 N HA 0.148 4.888 4.740 -0.000 0.000 0.238 457 N C -0.984 174.643 175.510 0.194 0.000 1.451 457 N CA -0.938 52.156 53.050 0.073 0.000 0.888 457 N CB 0.377 38.877 38.487 0.022 0.000 1.413 457 N HN -0.218 nan 8.380 nan 0.000 0.511 458 Q N -0.822 119.002 119.800 0.039 0.000 2.471 458 Q HA 0.361 4.701 4.340 -0.000 0.000 0.223 458 Q C -0.834 175.228 176.000 0.103 0.000 1.045 458 Q CA -0.153 55.558 55.803 -0.152 0.000 0.956 458 Q CB 0.607 29.175 28.738 -0.283 0.000 1.249 458 Q HN 0.721 nan 8.270 nan 0.000 0.549 459 W N -0.839 120.491 121.300 0.049 0.000 2.706 459 W HA 0.546 5.206 4.660 -0.000 0.000 0.346 459 W C -0.568 175.959 176.519 0.012 0.000 1.071 459 W CA -1.237 56.106 57.345 -0.004 0.000 1.206 459 W CB 0.357 29.625 29.460 -0.320 0.000 1.413 459 W HN 0.392 nan 8.180 nan 0.000 0.542 460 E N 1.589 121.957 120.200 0.279 0.000 2.604 460 E HA -0.138 4.212 4.350 -0.000 0.000 0.267 460 E C 1.062 177.788 176.600 0.210 0.000 0.970 460 E CA 0.896 57.403 56.400 0.177 0.000 0.956 460 E CB 0.430 30.219 29.700 0.148 0.000 0.939 460 E HN 0.482 nan 8.360 nan 0.000 0.465 461 D N 2.813 123.286 120.400 0.122 0.000 2.144 461 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 461 D C 0.967 177.345 176.300 0.130 0.000 0.984 461 D CA 1.605 55.678 54.000 0.121 0.000 0.834 461 D CB -0.072 40.767 40.800 0.065 0.000 0.955 461 D HN 0.623 nan 8.370 nan 0.000 0.465 462 D N 0.754 121.215 120.400 0.102 0.000 2.265 462 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 462 D C 1.501 177.848 176.300 0.077 0.000 0.977 462 D CA 0.927 54.974 54.000 0.078 0.000 0.871 462 D CB -0.038 40.798 40.800 0.060 0.000 0.925 462 D HN 0.015 nan 8.370 nan 0.000 0.485 463 K N -0.054 120.412 120.400 0.110 0.000 2.367 463 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 463 K C 1.024 177.632 176.600 0.013 0.000 1.027 463 K CA 0.368 56.684 56.287 0.048 0.000 1.075 463 K CB 0.119 32.639 32.500 0.033 0.000 0.845 463 K HN 0.191 nan 8.250 nan 0.000 0.529 464 D N 1.730 122.239 120.400 0.182 0.000 2.149 464 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 464 D C 1.722 178.067 176.300 0.074 0.000 1.001 464 D CA 2.126 56.281 54.000 0.258 0.000 0.849 464 D CB 0.212 41.197 40.800 0.308 0.000 0.939 464 D HN 0.170 nan 8.370 nan 0.000 0.449 465 S N -0.722 115.002 115.700 0.039 0.000 2.383 465 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 465 S C 2.224 176.797 174.600 -0.046 0.000 1.030 465 S CA 1.383 59.588 58.200 0.008 0.000 1.002 465 S CB -0.958 62.248 63.200 0.010 0.000 0.829 465 S HN 0.187 nan 8.310 nan 0.000 0.467 466 V N 1.510 121.368 119.914 -0.094 0.000 2.546 466 V HA -0.042 4.078 4.120 -0.000 0.000 0.254 466 V C 1.171 177.150 176.094 -0.193 0.000 1.076 466 V CA 0.935 63.151 62.300 -0.139 0.000 1.087 466 V CB -1.029 30.690 31.823 -0.173 0.000 0.674 466 V HN 0.463 nan 8.190 nan 0.000 0.470 467 V N 0.441 120.198 119.914 -0.261 0.000 2.439 467 V HA 0.622 4.742 4.120 -0.000 0.000 0.282 467 V C 0.813 176.842 176.094 -0.107 0.000 1.039 467 V CA -0.268 61.861 62.300 -0.286 0.000 0.913 467 V CB 1.056 32.509 31.823 -0.616 0.000 0.983 467 V HN 0.319 nan 8.190 nan 0.000 0.460 468 G N 4.294 113.046 108.800 -0.081 0.000 2.394 468 G HA2 0.222 4.182 3.960 -0.000 0.000 0.298 468 G HA3 0.222 4.182 3.960 -0.000 0.000 0.298 468 G C 1.024 175.929 174.900 0.007 0.000 1.087 468 G CA -0.481 44.603 45.100 -0.026 0.000 1.035 468 G HN 0.813 nan 8.290 nan 0.000 0.420 469 K N 2.630 123.051 120.400 0.035 0.000 2.362 469 K HA -0.203 4.117 4.320 -0.000 0.000 0.202 469 K C 0.936 177.537 176.600 0.000 0.000 1.045 469 K CA 0.452 56.768 56.287 0.048 0.000 0.936 469 K CB -0.408 32.125 32.500 0.055 0.000 0.747 469 K HN 0.630 nan 8.250 nan 0.000 0.467 470 Q N 1.901 121.703 119.800 0.003 0.000 2.274 470 Q HA -0.038 4.302 4.340 -0.000 0.000 0.280 470 Q C -0.670 175.317 176.000 -0.022 0.000 1.047 470 Q CA 0.526 56.330 55.803 0.000 0.000 0.907 470 Q CB -0.080 28.676 28.738 0.029 0.000 1.171 470 Q HN 0.421 nan 8.270 nan 0.000 0.381 471 N N 1.429 120.083 118.700 -0.076 0.000 2.725 471 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 471 N C -1.378 173.943 175.510 -0.316 0.000 1.103 471 N CA 0.289 53.270 53.050 -0.116 0.000 0.707 471 N CB -0.683 37.950 38.487 0.243 0.000 1.043 471 N HN 0.270 nan 8.380 nan 0.000 0.553 472 V N 2.038 121.691 119.914 -0.434 0.000 2.293 472 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 472 V C -0.330 175.573 176.094 -0.319 0.000 1.021 472 V CA -0.453 61.735 62.300 -0.187 0.000 0.815 472 V CB 0.127 31.975 31.823 0.042 0.000 1.025 472 V HN 0.093 nan 8.190 nan 0.000 0.448 473 Y N 4.023 124.397 120.300 0.122 0.000 2.361 473 Y HA 0.548 5.098 4.550 -0.000 0.000 0.332 473 Y C 0.103 175.992 175.900 -0.019 0.000 1.101 473 Y CA -0.960 57.164 58.100 0.039 0.000 1.137 473 Y CB 1.509 39.962 38.460 -0.012 0.000 1.207 473 Y HN 0.368 nan 8.280 nan 0.000 0.463 474 L N 5.361 126.625 121.223 0.067 0.000 2.272 474 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 474 L C -1.380 175.458 176.870 -0.054 0.000 1.032 474 L CA -0.938 53.893 54.840 -0.014 0.000 0.810 474 L CB 1.168 43.197 42.059 -0.049 0.000 1.205 474 L HN 0.671 nan 8.230 nan 0.000 0.422 475 L N 5.678 126.872 121.223 -0.048 0.000 2.262 475 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 475 L C -0.987 175.855 176.870 -0.048 0.000 1.035 475 L CA 0.448 55.250 54.840 -0.063 0.000 0.820 475 L CB 1.033 43.074 42.059 -0.031 0.000 1.204 475 L HN 0.737 nan 8.230 nan 0.000 0.424 476 D N 0.620 120.990 120.400 -0.050 0.000 2.671 476 D HA 0.273 4.913 4.640 -0.000 0.000 0.273 476 D C 0.628 176.910 176.300 -0.030 0.000 1.264 476 D CA 0.367 54.344 54.000 -0.038 0.000 0.788 476 D CB 1.585 42.358 40.800 -0.044 0.000 1.324 476 D HN 0.475 nan 8.370 nan 0.000 0.424 477 T N -1.631 112.909 114.554 -0.023 0.000 3.067 477 T HA 0.104 4.454 4.350 -0.000 0.000 0.261 477 T C 1.149 175.841 174.700 -0.013 0.000 1.110 477 T CA 0.417 62.508 62.100 -0.015 0.000 1.113 477 T CB -0.147 68.713 68.868 -0.013 0.000 0.917 477 T HN 0.258 nan 8.240 nan 0.000 0.499 478 S N 2.021 117.710 115.700 -0.017 0.000 2.558 478 S HA 0.068 4.538 4.470 -0.000 0.000 0.291 478 S C 1.748 176.344 174.600 -0.007 0.000 1.306 478 S CA 0.147 58.339 58.200 -0.014 0.000 1.056 478 S CB 0.507 63.694 63.200 -0.021 0.000 0.836 478 S HN 0.629 nan 8.310 nan 0.000 0.504 479 S N 3.050 118.750 115.700 -0.001 0.000 2.399 479 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 479 S C 1.373 175.979 174.600 0.011 0.000 1.022 479 S CA 0.993 59.198 58.200 0.007 0.000 0.983 479 S CB -0.792 62.414 63.200 0.009 0.000 0.803 479 S HN 1.097 nan 8.310 nan 0.000 0.480 480 S N 1.130 116.833 115.700 0.006 0.000 2.667 480 S HA 0.713 5.183 4.470 -0.000 0.000 0.251 480 S C 0.186 174.789 174.600 0.005 0.000 1.075 480 S CA -0.377 57.830 58.200 0.011 0.000 1.130 480 S CB -0.313 62.892 63.200 0.008 0.000 0.795 480 S HN 0.717 nan 8.310 nan 0.000 0.462 481 A N 0.682 123.502 122.820 -0.001 0.000 2.312 481 A HA 0.543 4.863 4.320 -0.000 0.000 0.328 481 A C 0.717 178.295 177.584 -0.009 0.000 1.158 481 A CA -0.725 51.302 52.037 -0.017 0.000 0.821 481 A CB 0.719 19.698 19.000 -0.035 0.000 1.170 481 A HN 0.327 nan 8.150 nan 0.000 0.490 482 D N 0.762 121.150 120.400 -0.019 0.000 2.123 482 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 482 D C 0.129 176.289 176.300 -0.233 0.000 0.976 482 D CA 1.636 55.630 54.000 -0.010 0.000 0.831 482 D CB 0.164 41.031 40.800 0.112 0.000 0.974 482 D HN 0.529 nan 8.370 nan 0.000 0.469 483 I N 1.524 121.885 120.570 -0.349 0.000 2.405 483 I HA 0.123 4.293 4.170 -0.000 0.000 0.280 483 I C -0.079 175.946 176.117 -0.152 0.000 1.027 483 I CA -0.466 60.602 61.300 -0.387 0.000 1.161 483 I CB 1.680 39.352 38.000 -0.546 0.000 1.300 483 I HN -0.225 nan 8.210 nan 0.000 0.463 484 Q N 6.228 125.986 119.800 -0.071 0.000 2.288 484 Q HA 0.447 4.787 4.340 -0.000 0.000 0.258 484 Q C -0.979 175.012 176.000 -0.016 0.000 0.957 484 Q CA -0.397 55.388 55.803 -0.031 0.000 0.919 484 Q CB 1.132 29.868 28.738 -0.004 0.000 1.185 484 Q HN 0.607 nan 8.270 nan 0.000 0.408 485 L N 3.271 124.485 121.223 -0.015 0.000 2.399 485 L HA 0.161 4.501 4.340 -0.000 0.000 0.266 485 L C 1.312 178.185 176.870 0.005 0.000 1.114 485 L CA -0.131 54.707 54.840 -0.003 0.000 0.804 485 L CB 0.949 43.003 42.059 -0.008 0.000 1.146 485 L HN 0.828 nan 8.230 nan 0.000 0.451 486 E N 0.454 120.663 120.200 0.014 0.000 2.072 486 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 486 E C 0.011 176.614 176.600 0.005 0.000 0.982 486 E CA 0.847 57.257 56.400 0.016 0.000 0.803 486 E CB 0.416 30.133 29.700 0.030 0.000 0.755 486 E HN 0.659 nan 8.360 nan 0.000 0.453 487 S N -2.525 113.174 115.700 -0.002 0.000 2.550 487 S HA 0.567 5.037 4.470 -0.000 0.000 0.270 487 S C 0.417 175.007 174.600 -0.017 0.000 1.145 487 S CA -0.434 57.760 58.200 -0.010 0.000 0.852 487 S CB 1.372 64.564 63.200 -0.013 0.000 1.119 487 S HN 0.079 nan 8.310 nan 0.000 0.465 488 A N 1.100 123.910 122.820 -0.018 0.000 2.024 488 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 488 A C 1.398 178.966 177.584 -0.027 0.000 1.164 488 A CA 2.075 54.099 52.037 -0.021 0.000 0.643 488 A CB -1.233 17.755 19.000 -0.020 0.000 0.806 488 A HN 1.028 nan 8.150 nan 0.000 0.451 489 D N -0.784 119.597 120.400 -0.032 0.000 2.339 489 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 489 D C 0.612 176.875 176.300 -0.063 0.000 1.050 489 D CA 0.039 54.013 54.000 -0.043 0.000 0.856 489 D CB -0.428 40.348 40.800 -0.041 0.000 0.922 489 D HN 0.537 nan 8.370 nan 0.000 0.518 490 E N 2.067 122.231 120.200 -0.059 0.000 2.608 490 E HA -0.024 4.326 4.350 -0.000 0.000 0.259 490 E C -1.801 174.722 176.600 -0.130 0.000 0.951 490 E CA -1.408 54.939 56.400 -0.089 0.000 0.945 490 E CB 0.501 30.180 29.700 -0.034 0.000 0.916 490 E HN 0.130 nan 8.360 nan 0.000 0.477 491 P HA -0.100 nan 4.420 nan 0.000 0.265 491 P C 0.782 178.017 177.300 -0.108 0.000 1.193 491 P CA 0.433 63.386 63.100 -0.246 0.000 0.765 491 P CB 0.595 32.019 31.700 -0.461 0.000 0.823 492 I N 2.202 122.737 120.570 -0.057 0.000 2.087 492 I HA -0.376 3.794 4.170 -0.000 0.000 0.240 492 I C 2.572 178.702 176.117 0.022 0.000 1.054 492 I CA 2.683 63.970 61.300 -0.021 0.000 1.311 492 I CB -0.929 37.051 38.000 -0.034 0.000 1.024 492 I HN 0.444 nan 8.210 nan 0.000 0.402 493 S N -0.193 115.537 115.700 0.050 0.000 2.402 493 S HA -0.282 4.188 4.470 -0.000 0.000 0.233 493 S C 1.841 176.529 174.600 0.146 0.000 1.030 493 S CA 1.544 59.794 58.200 0.083 0.000 1.003 493 S CB -1.080 62.181 63.200 0.101 0.000 0.813 493 S HN 0.551 nan 8.310 nan 0.000 0.477 494 H N 1.024 120.084 119.070 -0.017 0.000 2.326 494 H HA 0.085 4.641 4.556 -0.000 0.000 0.301 494 H C 2.211 177.538 175.328 -0.002 0.000 1.081 494 H CA 1.495 57.538 56.048 -0.008 0.000 1.334 494 H CB -0.169 29.589 29.762 -0.007 0.000 1.385 494 H HN 0.399 nan 8.280 nan 0.000 0.504 495 I N 0.540 121.187 120.570 0.128 0.000 2.179 495 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 495 I C 2.484 178.633 176.117 0.053 0.000 1.088 495 I CA 0.787 62.125 61.300 0.064 0.000 1.357 495 I CB -0.246 37.769 38.000 0.026 0.000 1.051 495 I HN 0.049 nan 8.210 nan 0.000 0.409 496 V N 0.482 120.416 119.914 0.034 0.000 2.332 496 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 496 V C 2.499 178.631 176.094 0.065 0.000 1.055 496 V CA 2.074 64.382 62.300 0.013 0.000 1.038 496 V CB -0.726 31.072 31.823 -0.043 0.000 0.651 496 V HN 0.514 nan 8.190 nan 0.000 0.450 497 Q N -0.354 119.480 119.800 0.057 0.000 2.046 497 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 497 Q C 2.438 178.494 176.000 0.093 0.000 0.975 497 Q CA 1.584 57.423 55.803 0.061 0.000 0.836 497 Q CB -0.045 28.696 28.738 0.006 0.000 0.896 497 Q HN 0.581 nan 8.270 nan 0.000 0.428 498 K N -0.348 120.101 120.400 0.082 0.000 2.044 498 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 498 K C 2.084 178.774 176.600 0.149 0.000 1.049 498 K CA 1.702 58.046 56.287 0.096 0.000 0.927 498 K CB -0.231 32.308 32.500 0.065 0.000 0.713 498 K HN 0.125 nan 8.250 nan 0.000 0.443 499 V N 1.096 121.099 119.914 0.149 0.000 2.295 499 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 499 V C 2.394 178.708 176.094 0.367 0.000 1.049 499 V CA 1.464 63.892 62.300 0.214 0.000 1.024 499 V CB -0.353 31.599 31.823 0.214 0.000 0.648 499 V HN 0.080 nan 8.190 nan 0.000 0.447 500 V N -0.080 120.069 119.914 0.391 0.000 2.255 500 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 500 V C 2.330 178.665 176.094 0.402 0.000 1.051 500 V CA 2.196 64.814 62.300 0.531 0.000 1.018 500 V CB -0.572 31.498 31.823 0.411 0.000 0.641 500 V HN 0.448 nan 8.190 nan 0.000 0.445 501 L N -1.277 120.092 121.223 0.244 0.000 2.131 501 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 501 L C 2.373 179.342 176.870 0.165 0.000 1.092 501 L CA 1.766 56.705 54.840 0.164 0.000 0.759 501 L CB -0.636 41.483 42.059 0.100 0.000 0.903 501 L HN 0.391 nan 8.230 nan 0.000 0.435 502 F N 0.927 120.905 119.950 0.048 0.000 2.075 502 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 502 F C 2.224 177.977 175.800 -0.078 0.000 1.113 502 F CA 1.567 59.549 58.000 -0.031 0.000 1.218 502 F CB -0.182 38.773 39.000 -0.074 0.000 0.984 502 F HN -0.148 nan 8.300 nan 0.000 0.472 503 L N 0.136 121.387 121.223 0.048 0.000 2.083 503 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 503 L C 2.569 179.387 176.870 -0.087 0.000 1.083 503 L CA 1.661 56.375 54.840 -0.211 0.000 0.752 503 L CB -0.776 41.016 42.059 -0.444 0.000 0.899 503 L HN 0.274 nan 8.230 nan 0.000 0.433 504 E N 0.150 120.440 120.200 0.151 0.000 2.152 504 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 504 E C 1.462 178.070 176.600 0.013 0.000 0.983 504 E CA 1.132 57.649 56.400 0.195 0.000 0.818 504 E CB 0.137 30.030 29.700 0.321 0.000 0.758 504 E HN 0.374 nan 8.360 nan 0.000 0.467 505 D N 0.320 120.676 120.400 -0.073 0.000 2.269 505 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 505 D C 0.611 176.780 176.300 -0.219 0.000 0.963 505 D CA 0.692 54.612 54.000 -0.135 0.000 0.864 505 D CB -0.135 40.574 40.800 -0.152 0.000 0.936 505 D HN 0.065 nan 8.370 nan 0.000 0.505 506 N N -1.022 117.497 118.700 -0.300 0.000 2.279 506 N HA 0.298 5.038 4.740 -0.000 0.000 0.226 506 N C 0.893 176.175 175.510 -0.379 0.000 1.126 506 N CA 0.527 53.387 53.050 -0.317 0.000 0.846 506 N CB 1.027 39.298 38.487 -0.360 0.000 1.050 506 N HN 0.145 nan 8.380 nan 0.000 0.502 507 G N -0.135 108.495 108.800 -0.284 0.000 2.184 507 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 507 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 507 G C 0.808 175.479 174.900 -0.382 0.000 0.975 507 G CA 0.337 45.248 45.100 -0.316 0.000 0.642 507 G HN 0.393 nan 8.290 nan 0.000 0.536 508 F N -0.490 119.284 119.950 -0.293 0.000 2.234 508 F HA 0.348 4.875 4.527 -0.000 0.000 0.299 508 F C 1.155 176.739 175.800 -0.361 0.000 1.087 508 F CA 0.822 58.586 58.000 -0.392 0.000 1.340 508 F CB -0.020 38.538 39.000 -0.737 0.000 1.031 508 F HN 0.108 nan 8.300 nan 0.000 0.500 509 F N -0.696 119.284 119.950 0.050 0.000 2.495 509 F HA 0.581 5.108 4.527 -0.000 0.000 0.327 509 F C -0.348 175.289 175.800 -0.271 0.000 1.103 509 F CA -2.076 55.840 58.000 -0.140 0.000 0.949 509 F CB 1.381 40.344 39.000 -0.060 0.000 1.142 509 F HN -0.570 nan 8.300 nan 0.000 0.457 510 V N 4.438 124.166 119.914 -0.311 0.000 2.569 510 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 510 V C -0.702 175.071 176.094 -0.535 0.000 1.044 510 V CA -0.829 61.313 62.300 -0.262 0.000 0.874 510 V CB 1.378 33.123 31.823 -0.130 0.000 1.002 510 V HN 0.518 nan 8.190 nan 0.000 0.424 511 F N 0.000 119.925 119.950 -0.042 0.000 2.286 511 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 511 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 511 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574