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 1f6d_1_D DATA FIRST_RESID 2 DATA SEQUENCE KVLTVFGTRP EAIKXAPLVH ALAKDPFFEA KVCVTAQHRE XLDQVLKLFS DATA SEQUENCE IVPDYDLNIX QPGQGLTEIT CRILEGLKPI LAEFKPDVVL VHGDTTTTLA DATA SEQUENCE TSLAAFYQRI PVGHVEAGLR TGDLYSPWPE EANRTLTGHL AXYHFSPTET DATA SEQUENCE SRQNLLRENV ADSRIFITGN TVIDALLWVR DQVXSSDKLR SELAANYPFI DATA SEQUENCE DPDKKXILVT GHRRESFGRG FEEICHALAD IATTHQDIQI VYPVHLNPNV DATA SEQUENCE REPVNRILGH VKNVILIDPQ EYLPFVWLXN HAWLILTDSG GIQEEAPSLG DATA SEQUENCE KPVLVXRDTT ERPEAVTAGT VRLVGTDKQR IVEEVTRLLK DENEYQAXSR DATA SEQUENCE AHNPYGDGQA CSRILEALKN NRI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 2 K CB 0.000 32.317 32.500 -0.305 0.000 1.064 3 V N 3.023 123.024 119.914 0.145 0.000 2.604 3 V HA 0.582 4.702 4.120 0.000 0.000 0.305 3 V C -1.134 175.122 176.094 0.269 0.000 1.043 3 V CA -0.930 61.449 62.300 0.132 0.000 0.888 3 V CB 1.736 33.600 31.823 0.069 0.000 0.995 3 V HN 0.603 nan 8.190 nan 0.000 0.429 4 L N 3.770 125.114 121.223 0.201 0.000 2.356 4 L HA 0.775 5.116 4.340 0.000 0.000 0.277 4 L C -0.072 176.867 176.870 0.115 0.000 0.996 4 L CA 0.434 55.417 54.840 0.240 0.000 0.822 4 L CB 2.138 44.349 42.059 0.253 0.000 1.256 4 L HN 0.755 nan 8.230 nan 0.000 0.413 5 T N 4.386 118.998 114.554 0.096 0.000 2.797 5 T HA 0.692 5.042 4.350 0.000 0.000 0.279 5 T C -0.822 173.899 174.700 0.035 0.000 0.991 5 T CA -0.388 61.768 62.100 0.093 0.000 0.979 5 T CB 1.428 70.374 68.868 0.131 0.000 0.943 5 T HN 0.342 nan 8.240 nan 0.000 0.444 6 V N 5.280 125.224 119.914 0.051 0.000 2.588 6 V HA 0.822 4.942 4.120 0.000 0.000 0.304 6 V C -0.853 175.275 176.094 0.057 0.000 1.042 6 V CA -0.939 61.319 62.300 -0.070 0.000 0.877 6 V CB 0.966 32.764 31.823 -0.042 0.000 0.996 6 V HN 0.907 nan 8.190 nan 0.000 0.425 7 F N 1.196 121.134 119.950 -0.020 0.000 2.693 7 F HA 0.907 5.434 4.527 0.000 0.000 0.309 7 F C 0.401 176.179 175.800 -0.036 0.000 1.129 7 F CA -0.271 57.707 58.000 -0.036 0.000 0.948 7 F CB 1.381 40.334 39.000 -0.078 0.000 1.315 7 F HN 0.508 nan 8.300 nan 0.000 0.447 8 G N -0.482 108.440 108.800 0.204 0.000 2.775 8 G HA2 0.296 4.256 3.960 0.000 0.000 0.198 8 G HA3 0.296 4.256 3.960 0.000 0.000 0.198 8 G C 0.167 175.138 174.900 0.120 0.000 1.121 8 G CA 0.493 45.654 45.100 0.100 0.000 0.686 8 G HN 0.946 nan 8.290 nan 0.000 0.782 9 T N -1.874 112.737 114.554 0.096 0.000 2.847 9 T HA 0.399 4.749 4.350 0.000 0.000 0.279 9 T C 1.272 175.987 174.700 0.025 0.000 0.984 9 T CA -0.261 61.870 62.100 0.052 0.000 0.988 9 T CB 2.462 71.341 68.868 0.018 0.000 1.040 9 T HN 0.124 nan 8.240 nan 0.000 0.528 10 R N 0.841 121.339 120.500 -0.002 0.000 2.073 10 R HA 0.005 4.345 4.340 0.000 0.000 0.234 10 R C -0.570 175.644 176.300 -0.143 0.000 1.134 10 R CA 1.325 57.395 56.100 -0.050 0.000 0.952 10 R CB -1.241 29.042 30.300 -0.028 0.000 0.850 10 R HN 0.616 nan 8.270 nan 0.000 0.433 11 P HA -0.150 nan 4.420 nan 0.000 0.218 11 P C 0.343 177.478 177.300 -0.275 0.000 1.149 11 P CA 1.430 64.423 63.100 -0.179 0.000 0.817 11 P CB -0.033 31.605 31.700 -0.103 0.000 0.785 12 E N -0.081 119.971 120.200 -0.246 0.000 2.152 12 E HA -0.066 4.284 4.350 0.000 0.000 0.192 12 E C 2.204 178.453 176.600 -0.585 0.000 0.983 12 E CA 0.916 57.094 56.400 -0.369 0.000 0.818 12 E CB -0.347 29.275 29.700 -0.129 0.000 0.758 12 E HN 0.191 nan 8.360 nan 0.000 0.467 13 A N 1.268 123.772 122.820 -0.527 0.000 1.930 13 A HA -0.144 4.176 4.320 0.000 0.000 0.217 13 A C 2.132 179.254 177.584 -0.770 0.000 1.175 13 A CA 0.878 52.416 52.037 -0.831 0.000 0.627 13 A CB -0.466 18.333 19.000 -0.336 0.000 0.815 13 A HN 0.120 nan 8.150 nan 0.000 0.443 14 I N -0.539 119.678 120.570 -0.588 0.000 2.252 14 I HA -0.173 3.997 4.170 0.000 0.000 0.245 14 I C 1.288 177.060 176.117 -0.574 0.000 1.102 14 I CA 0.927 61.857 61.300 -0.618 0.000 1.385 14 I CB -0.334 37.271 38.000 -0.658 0.000 1.064 14 I HN 0.218 nan 8.210 nan 0.000 0.414 18 P HA -0.067 nan 4.420 nan 0.000 0.222 18 P C 1.479 178.611 177.300 -0.281 0.000 1.147 18 P CA 1.218 64.050 63.100 -0.447 0.000 0.790 18 P CB -0.033 31.500 31.700 -0.279 0.000 0.780 19 L N -0.140 120.912 121.223 -0.285 0.000 2.131 19 L HA -0.039 4.301 4.340 0.000 0.000 0.206 19 L C 2.450 179.219 176.870 -0.169 0.000 1.087 19 L CA 1.421 56.128 54.840 -0.223 0.000 0.767 19 L CB -1.237 40.683 42.059 -0.232 0.000 0.917 19 L HN -0.256 nan 8.230 nan 0.000 0.441 20 V N -0.322 119.499 119.914 -0.154 0.000 2.287 20 V HA -0.374 3.746 4.120 0.000 0.000 0.248 20 V C 2.467 178.554 176.094 -0.011 0.000 1.053 20 V CA 2.179 64.438 62.300 -0.068 0.000 1.027 20 V CB -0.889 30.912 31.823 -0.037 0.000 0.646 20 V HN 0.708 nan 8.190 nan 0.000 0.447 21 H N 0.175 119.163 119.070 -0.135 0.000 2.251 21 H HA -0.246 4.310 4.556 0.000 0.000 0.294 21 H C 2.269 177.569 175.328 -0.046 0.000 1.078 21 H CA 2.087 58.089 56.048 -0.077 0.000 1.246 21 H CB -0.162 29.526 29.762 -0.123 0.000 1.358 21 H HN 0.385 nan 8.280 nan 0.000 0.488 22 A N 0.883 123.786 122.820 0.139 0.000 1.903 22 A HA -0.219 4.101 4.320 0.000 0.000 0.219 22 A C 2.582 180.202 177.584 0.060 0.000 1.191 22 A CA 1.989 54.065 52.037 0.065 0.000 0.638 22 A CB -1.112 17.853 19.000 -0.059 0.000 0.823 22 A HN 0.517 nan 8.150 nan 0.000 0.451 23 L N -1.074 120.123 121.223 -0.044 0.000 2.127 23 L HA -0.230 4.110 4.340 0.000 0.000 0.211 23 L C 3.073 179.997 176.870 0.091 0.000 1.089 23 L CA 1.031 55.814 54.840 -0.094 0.000 0.757 23 L CB -0.546 41.384 42.059 -0.214 0.000 0.899 23 L HN 0.488 nan 8.230 nan 0.000 0.434 24 A N 0.264 123.134 122.820 0.083 0.000 1.855 24 A HA -0.238 4.082 4.320 0.000 0.000 0.215 24 A C 2.394 180.054 177.584 0.127 0.000 1.191 24 A CA 1.803 53.894 52.037 0.090 0.000 0.613 24 A CB -0.481 18.534 19.000 0.026 0.000 0.829 24 A HN 0.338 nan 8.150 nan 0.000 0.442 25 K N -0.187 120.304 120.400 0.151 0.000 2.152 25 K HA -0.190 4.130 4.320 0.000 0.000 0.206 25 K C -0.173 176.529 176.600 0.170 0.000 1.048 25 K CA 1.402 57.787 56.287 0.163 0.000 0.933 25 K CB -0.170 32.462 32.500 0.219 0.000 0.721 25 K HN 0.382 nan 8.250 nan 0.000 0.447 26 D N 1.217 121.753 120.400 0.228 0.000 2.339 26 D HA 0.058 4.698 4.640 0.000 0.000 0.241 26 D C -1.595 174.856 176.300 0.252 0.000 1.183 26 D CA -2.272 51.886 54.000 0.265 0.000 0.859 26 D CB 1.614 42.661 40.800 0.411 0.000 1.067 26 D HN 0.086 nan 8.370 nan 0.000 0.484 27 P HA -0.185 nan 4.420 nan 0.000 0.220 27 P C 1.463 178.799 177.300 0.060 0.000 1.144 27 P CA 0.556 63.717 63.100 0.101 0.000 0.800 27 P CB -0.062 31.681 31.700 0.072 0.000 0.772 28 F N -0.094 119.770 119.950 -0.144 0.000 2.451 28 F HA 0.102 4.629 4.527 0.000 0.000 0.299 28 F C 0.362 175.865 175.800 -0.495 0.000 1.101 28 F CA 0.372 58.145 58.000 -0.378 0.000 1.436 28 F CB -0.204 38.437 39.000 -0.597 0.000 1.074 28 F HN -0.314 nan 8.300 nan 0.000 0.553 29 F N 0.550 120.561 119.950 0.101 0.000 2.508 29 F HA 0.364 4.891 4.527 0.000 0.000 0.325 29 F C 0.096 175.913 175.800 0.028 0.000 1.090 29 F CA -1.211 56.814 58.000 0.042 0.000 0.945 29 F CB 1.079 40.160 39.000 0.134 0.000 1.156 29 F HN -0.302 nan 8.300 nan 0.000 0.463 30 E N 2.076 122.418 120.200 0.235 0.000 2.103 30 E HA 0.585 4.935 4.350 0.000 0.000 0.254 30 E C -1.186 175.602 176.600 0.313 0.000 0.940 30 E CA -0.474 56.059 56.400 0.221 0.000 0.771 30 E CB 0.928 30.747 29.700 0.197 0.000 1.153 30 E HN 0.684 nan 8.360 nan 0.000 0.428 31 A N 4.373 127.332 122.820 0.233 0.000 2.304 31 A HA 0.563 4.883 4.320 0.000 0.000 0.323 31 A C -0.420 177.227 177.584 0.104 0.000 1.195 31 A CA -0.563 51.590 52.037 0.193 0.000 0.826 31 A CB 0.909 19.972 19.000 0.105 0.000 1.184 31 A HN 0.454 nan 8.150 nan 0.000 0.496 32 K N 0.879 121.344 120.400 0.108 0.000 2.395 32 K HA 0.707 5.027 4.320 0.000 0.000 0.247 32 K C -1.475 175.153 176.600 0.046 0.000 0.973 32 K CA -0.773 55.493 56.287 -0.035 0.000 0.828 32 K CB 2.588 34.899 32.500 -0.315 0.000 1.272 32 K HN 0.417 nan 8.250 nan 0.000 0.439 33 V N 0.941 120.861 119.914 0.010 0.000 2.604 33 V HA 0.319 4.439 4.120 0.000 0.000 0.305 33 V C -0.854 175.232 176.094 -0.013 0.000 1.043 33 V CA -0.907 61.386 62.300 -0.012 0.000 0.888 33 V CB 1.630 33.431 31.823 -0.037 0.000 0.995 33 V HN 0.918 nan 8.190 nan 0.000 0.429 34 C N 5.918 125.164 119.300 -0.090 0.000 2.345 34 C HA 0.829 5.289 4.460 0.000 0.000 0.323 34 C C -0.361 174.435 174.990 -0.324 0.000 1.276 34 C CA -0.207 58.766 59.018 -0.076 0.000 1.543 34 C CB 0.517 28.226 27.740 -0.051 0.000 2.211 34 C HN 0.719 nan 8.230 nan 0.000 0.493 35 V N 5.840 125.583 119.914 -0.286 0.000 2.483 35 V HA 0.570 4.690 4.120 0.000 0.000 0.295 35 V C 0.765 176.749 176.094 -0.183 0.000 1.035 35 V CA -0.127 61.950 62.300 -0.371 0.000 0.896 35 V CB 2.042 33.689 31.823 -0.294 0.000 0.986 35 V HN 0.927 nan 8.190 nan 0.000 0.447 36 T N 1.015 115.477 114.554 -0.154 0.000 3.444 36 T HA 0.685 5.035 4.350 0.000 0.000 0.265 36 T C -0.123 174.549 174.700 -0.047 0.000 1.537 36 T CA -0.170 61.883 62.100 -0.080 0.000 1.530 36 T CB 0.557 69.386 68.868 -0.066 0.000 0.958 36 T HN 0.809 nan 8.240 nan 0.000 0.684 37 A N 1.312 124.109 122.820 -0.038 0.000 2.306 37 A HA 0.542 4.862 4.320 0.000 0.000 0.314 37 A C 1.066 178.622 177.584 -0.046 0.000 1.164 37 A CA -0.793 51.236 52.037 -0.013 0.000 0.822 37 A CB 0.863 19.877 19.000 0.023 0.000 1.130 37 A HN 0.611 nan 8.150 nan 0.000 0.496 38 Q N 0.157 119.913 119.800 -0.073 0.000 2.331 38 Q HA 0.013 4.353 4.340 0.000 0.000 0.203 38 Q C -0.404 175.359 176.000 -0.395 0.000 0.944 38 Q CA 0.939 56.617 55.803 -0.209 0.000 0.892 38 Q CB 0.229 28.842 28.738 -0.209 0.000 0.983 38 Q HN 0.766 nan 8.270 nan 0.000 0.482 39 H N -0.564 118.510 119.070 0.007 0.000 2.538 39 H HA 0.209 4.765 4.556 0.000 0.000 0.239 39 H C 0.006 175.343 175.328 0.015 0.000 1.401 39 H CA -0.179 55.874 56.048 0.009 0.000 1.499 39 H CB 0.455 30.222 29.762 0.008 0.000 1.624 39 H HN 0.091 nan 8.280 nan 0.000 0.524 40 R N 0.884 121.439 120.500 0.092 0.000 2.241 40 R HA -0.089 4.251 4.340 0.000 0.000 0.224 40 R C -0.089 176.258 176.300 0.078 0.000 1.101 40 R CA 0.719 56.860 56.100 0.069 0.000 0.995 40 R CB 0.507 30.827 30.300 0.033 0.000 0.870 40 R HN 0.488 nan 8.270 nan 0.000 0.463 44 D N 0.432 120.883 120.400 0.084 0.000 2.084 44 D HA -0.208 4.432 4.640 0.000 0.000 0.196 44 D C 1.740 178.103 176.300 0.105 0.000 0.985 44 D CA 1.659 55.709 54.000 0.084 0.000 0.826 44 D CB 0.173 41.013 40.800 0.066 0.000 0.978 44 D HN 0.528 nan 8.370 nan 0.000 0.456 45 Q N 1.042 120.908 119.800 0.110 0.000 2.029 45 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 45 Q C 2.213 178.329 176.000 0.193 0.000 0.999 45 Q CA 2.033 57.920 55.803 0.140 0.000 0.857 45 Q CB -0.076 28.751 28.738 0.148 0.000 0.926 45 Q HN 0.112 nan 8.270 nan 0.000 0.415 46 V N 1.250 121.279 119.914 0.191 0.000 2.343 46 V HA -0.278 3.842 4.120 0.000 0.000 0.247 46 V C 2.496 178.763 176.094 0.288 0.000 1.051 46 V CA 1.735 64.181 62.300 0.243 0.000 1.036 46 V CB -0.662 31.199 31.823 0.063 0.000 0.654 46 V HN 0.363 nan 8.190 nan 0.000 0.451 47 L N -0.469 120.863 121.223 0.183 0.000 2.005 47 L HA -0.125 4.215 4.340 0.000 0.000 0.207 47 L C 2.695 179.677 176.870 0.187 0.000 1.072 47 L CA 1.454 56.398 54.840 0.173 0.000 0.744 47 L CB -0.723 41.416 42.059 0.133 0.000 0.895 47 L HN 0.201 nan 8.230 nan 0.000 0.433 48 K N 0.530 121.021 120.400 0.153 0.000 2.147 48 K HA -0.167 4.153 4.320 0.000 0.000 0.205 48 K C 2.016 178.707 176.600 0.150 0.000 1.049 48 K CA 1.214 57.577 56.287 0.125 0.000 0.936 48 K CB -0.395 32.163 32.500 0.097 0.000 0.722 48 K HN 0.104 nan 8.250 nan 0.000 0.446 49 L N 0.004 121.348 121.223 0.202 0.000 2.275 49 L HA -0.044 4.296 4.340 0.000 0.000 0.215 49 L C 1.018 177.911 176.870 0.039 0.000 1.119 49 L CA 1.555 56.495 54.840 0.167 0.000 0.790 49 L CB -0.235 41.968 42.059 0.240 0.000 0.919 49 L HN 0.004 nan 8.230 nan 0.000 0.443 50 F N -1.391 118.610 119.950 0.086 0.000 2.724 50 F HA 0.293 4.821 4.527 0.000 0.000 0.310 50 F C 1.186 176.954 175.800 -0.054 0.000 1.107 50 F CA -0.196 57.774 58.000 -0.049 0.000 1.218 50 F CB -0.205 38.676 39.000 -0.199 0.000 1.042 50 F HN -0.148 nan 8.300 nan 0.000 0.540 51 S N 1.560 117.340 115.700 0.134 0.000 3.697 51 S HA -0.204 4.266 4.470 0.000 0.000 0.388 51 S C -0.229 174.390 174.600 0.031 0.000 0.941 51 S CA 0.251 58.485 58.200 0.056 0.000 1.247 51 S CB -1.864 61.340 63.200 0.007 0.000 0.904 51 S HN 0.328 nan 8.310 nan 0.000 0.518 52 I N 1.222 121.834 120.570 0.068 0.000 2.411 52 I HA 0.372 4.542 4.170 0.000 0.000 0.284 52 I C -0.099 176.043 176.117 0.041 0.000 1.012 52 I CA -0.645 60.686 61.300 0.052 0.000 1.119 52 I CB 1.820 39.872 38.000 0.087 0.000 1.261 52 I HN 0.066 nan 8.210 nan 0.000 0.448 53 V N 8.510 128.428 119.914 0.006 0.000 2.293 53 V HA 0.296 4.416 4.120 0.000 0.000 0.275 53 V C -1.833 174.234 176.094 -0.045 0.000 1.021 53 V CA -1.567 60.724 62.300 -0.016 0.000 0.815 53 V CB 1.037 32.842 31.823 -0.031 0.000 1.025 53 V HN 0.589 nan 8.190 nan 0.000 0.448 54 P HA 0.108 nan 4.420 nan 0.000 0.264 54 P C -0.266 176.946 177.300 -0.148 0.000 1.183 54 P CA 0.095 63.142 63.100 -0.088 0.000 0.763 54 P CB 1.281 32.924 31.700 -0.095 0.000 0.807 55 D N 0.770 121.046 120.400 -0.207 0.000 2.289 55 D HA 0.011 4.651 4.640 0.000 0.000 0.207 55 D C -0.063 175.820 176.300 -0.695 0.000 0.966 55 D CA 1.418 55.152 54.000 -0.443 0.000 0.868 55 D CB -0.243 40.239 40.800 -0.530 0.000 0.943 55 D HN 0.430 nan 8.370 nan 0.000 0.514 56 Y N -0.254 119.971 120.300 -0.126 0.000 2.545 56 Y HA 0.438 4.989 4.550 0.000 0.000 0.348 56 Y C -0.635 175.198 175.900 -0.112 0.000 1.002 56 Y CA -1.170 56.865 58.100 -0.108 0.000 1.039 56 Y CB 1.930 40.328 38.460 -0.103 0.000 1.271 56 Y HN -0.317 nan 8.280 nan 0.000 0.467 57 D N 2.857 123.301 120.400 0.074 0.000 2.330 57 D HA 0.270 4.910 4.640 0.000 0.000 0.249 57 D C -1.345 174.958 176.300 0.005 0.000 1.306 57 D CA -0.154 53.848 54.000 0.003 0.000 0.956 57 D CB 1.128 41.916 40.800 -0.019 0.000 1.261 57 D HN 0.500 nan 8.370 nan 0.000 0.544 58 L N 3.030 124.246 121.223 -0.013 0.000 2.385 58 L HA 0.174 4.514 4.340 0.000 0.000 0.285 58 L C 0.987 177.840 176.870 -0.029 0.000 1.125 58 L CA -0.349 54.480 54.840 -0.019 0.000 0.890 58 L CB 0.222 42.262 42.059 -0.032 0.000 1.251 58 L HN 0.135 nan 8.230 nan 0.000 0.445 59 N N 5.029 123.715 118.700 -0.023 0.000 2.400 59 N HA 0.114 4.854 4.740 0.000 0.000 0.278 59 N C 0.020 175.506 175.510 -0.039 0.000 1.247 59 N CA 0.190 53.221 53.050 -0.031 0.000 0.970 59 N CB 0.298 38.771 38.487 -0.023 0.000 1.312 59 N HN 0.465 nan 8.380 nan 0.000 0.488 63 P HA 0.101 nan 4.420 nan 0.000 0.293 63 P C 0.428 177.733 177.300 0.007 0.000 1.285 63 P CA 1.100 64.187 63.100 -0.022 0.000 0.775 63 P CB 0.081 31.791 31.700 0.015 0.000 1.351 64 G N -1.084 107.730 108.800 0.023 0.000 2.256 64 G HA2 -0.366 3.594 3.960 0.000 0.000 0.279 64 G HA3 -0.366 3.594 3.960 0.000 0.000 0.279 64 G C 1.150 176.064 174.900 0.025 0.000 0.998 64 G CA 1.079 46.197 45.100 0.031 0.000 0.720 64 G HN 0.661 nan 8.290 nan 0.000 0.521 65 Q N -0.423 119.384 119.800 0.013 0.000 2.245 65 Q HA 0.368 4.708 4.340 0.000 0.000 0.201 65 Q C 1.410 177.420 176.000 0.017 0.000 0.955 65 Q CA 1.382 57.190 55.803 0.009 0.000 0.870 65 Q CB -0.036 28.699 28.738 -0.006 0.000 0.945 65 Q HN 1.801 nan 8.270 nan 0.000 0.461 66 G N -1.027 107.785 108.800 0.020 0.000 2.587 66 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 66 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 66 G C -0.049 174.859 174.900 0.013 0.000 1.236 66 G CA -0.305 44.814 45.100 0.031 0.000 0.820 66 G HN 0.179 nan 8.290 nan 0.000 0.645 67 L N 0.420 121.651 121.223 0.014 0.000 2.093 67 L HA -0.066 4.274 4.340 0.000 0.000 0.208 67 L C 3.222 180.090 176.870 -0.003 0.000 1.085 67 L CA 2.162 56.990 54.840 -0.018 0.000 0.755 67 L CB -0.869 41.164 42.059 -0.043 0.000 0.904 67 L HN 0.761 nan 8.230 nan 0.000 0.435 68 T N -0.454 114.113 114.554 0.021 0.000 2.708 68 T HA -0.184 4.166 4.350 0.000 0.000 0.266 68 T C 1.756 176.464 174.700 0.014 0.000 1.037 68 T CA 1.636 63.750 62.100 0.023 0.000 1.146 68 T CB -0.167 68.721 68.868 0.035 0.000 0.865 68 T HN 0.323 nan 8.240 nan 0.000 0.435 69 E N 0.714 120.921 120.200 0.012 0.000 2.106 69 E HA 0.053 4.403 4.350 0.000 0.000 0.192 69 E C 2.094 178.693 176.600 -0.003 0.000 0.984 69 E CA 0.615 57.019 56.400 0.006 0.000 0.806 69 E CB -0.325 29.379 29.700 0.006 0.000 0.750 69 E HN 0.480 nan 8.360 nan 0.000 0.458 70 I N 0.534 121.098 120.570 -0.009 0.000 2.286 70 I HA -0.234 3.936 4.170 0.000 0.000 0.245 70 I C 1.998 178.104 176.117 -0.019 0.000 1.104 70 I CA 1.145 62.434 61.300 -0.019 0.000 1.397 70 I CB -0.390 37.594 38.000 -0.027 0.000 1.072 70 I HN 0.128 nan 8.210 nan 0.000 0.417 71 T N 0.352 114.896 114.554 -0.017 0.000 2.652 71 T HA -0.218 4.132 4.350 0.000 0.000 0.267 71 T C 2.063 176.761 174.700 -0.002 0.000 1.039 71 T CA 1.750 63.840 62.100 -0.015 0.000 1.153 71 T CB -0.469 68.391 68.868 -0.012 0.000 0.863 71 T HN 0.405 nan 8.240 nan 0.000 0.428 72 C N 1.088 120.393 119.300 0.007 0.000 2.413 72 C HA -0.018 4.442 4.460 0.000 0.000 0.276 72 C C 2.909 177.904 174.990 0.008 0.000 1.236 72 C CA 0.434 59.461 59.018 0.015 0.000 1.735 72 C CB -1.036 26.714 27.740 0.017 0.000 2.031 72 C HN 0.520 nan 8.230 nan 0.000 0.474 73 R N 0.408 120.907 120.500 -0.000 0.000 2.091 73 R HA -0.109 4.231 4.340 0.000 0.000 0.238 73 R C 2.094 178.388 176.300 -0.009 0.000 1.136 73 R CA 1.300 57.397 56.100 -0.006 0.000 0.959 73 R CB -0.264 30.029 30.300 -0.012 0.000 0.856 73 R HN 0.489 nan 8.270 nan 0.000 0.437 74 I N 0.876 121.438 120.570 -0.013 0.000 2.163 74 I HA -0.255 3.915 4.170 0.000 0.000 0.240 74 I C 2.383 178.493 176.117 -0.012 0.000 1.081 74 I CA 1.347 62.635 61.300 -0.020 0.000 1.353 74 I CB -0.927 37.057 38.000 -0.027 0.000 1.054 74 I HN 0.213 nan 8.210 nan 0.000 0.407 75 L N 0.503 121.727 121.223 0.003 0.000 1.989 75 L HA -0.242 4.098 4.340 0.000 0.000 0.211 75 L C 2.537 179.424 176.870 0.029 0.000 1.071 75 L CA 1.641 56.497 54.840 0.026 0.000 0.749 75 L CB -0.599 41.496 42.059 0.060 0.000 0.890 75 L HN 0.264 nan 8.230 nan 0.000 0.431 76 E N -0.361 119.852 120.200 0.022 0.000 2.110 76 E HA -0.159 4.191 4.350 0.000 0.000 0.193 76 E C 2.161 178.763 176.600 0.003 0.000 0.988 76 E CA 1.019 57.429 56.400 0.016 0.000 0.804 76 E CB -0.269 29.438 29.700 0.012 0.000 0.745 76 E HN 0.565 nan 8.360 nan 0.000 0.458 77 G N 0.453 109.249 108.800 -0.006 0.000 2.464 77 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 77 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 77 G C 1.499 176.378 174.900 -0.035 0.000 1.138 77 G CA 0.039 45.129 45.100 -0.016 0.000 0.793 77 G HN 0.075 nan 8.290 nan 0.000 0.539 78 L N -0.080 121.120 121.223 -0.038 0.000 2.179 78 L HA 0.098 4.438 4.340 0.000 0.000 0.208 78 L C 2.714 179.552 176.870 -0.054 0.000 1.096 78 L CA 0.848 55.650 54.840 -0.064 0.000 0.779 78 L CB -0.210 41.818 42.059 -0.052 0.000 0.922 78 L HN 0.206 nan 8.230 nan 0.000 0.443 79 K N 0.794 121.184 120.400 -0.017 0.000 2.015 79 K HA -0.225 4.095 4.320 0.000 0.000 0.220 79 K C -0.549 176.040 176.600 -0.018 0.000 1.055 79 K CA 2.332 58.618 56.287 -0.002 0.000 0.951 79 K CB -1.015 31.496 32.500 0.019 0.000 0.725 79 K HN 0.176 nan 8.250 nan 0.000 0.449 80 P HA -0.155 nan 4.420 nan 0.000 0.217 80 P C 1.514 178.792 177.300 -0.035 0.000 1.150 80 P CA 1.502 64.593 63.100 -0.014 0.000 0.832 80 P CB -0.114 31.584 31.700 -0.002 0.000 0.787 81 I N -0.666 119.841 120.570 -0.104 0.000 2.315 81 I HA -0.202 3.968 4.170 0.000 0.000 0.248 81 I C 2.620 178.647 176.117 -0.150 0.000 1.117 81 I CA 1.141 62.291 61.300 -0.250 0.000 1.404 81 I CB -0.580 37.086 38.000 -0.557 0.000 1.071 81 I HN -0.151 nan 8.210 nan 0.000 0.419 82 L N 0.386 121.555 121.223 -0.091 0.000 2.093 82 L HA -0.132 4.208 4.340 0.000 0.000 0.208 82 L C 2.839 179.703 176.870 -0.009 0.000 1.085 82 L CA 1.134 55.952 54.840 -0.037 0.000 0.755 82 L CB -0.723 41.315 42.059 -0.034 0.000 0.904 82 L HN 0.212 nan 8.230 nan 0.000 0.435 83 A N -0.437 122.380 122.820 -0.006 0.000 1.930 83 A HA -0.215 4.105 4.320 0.000 0.000 0.217 83 A C 2.347 179.951 177.584 0.032 0.000 1.175 83 A CA 1.597 53.637 52.037 0.006 0.000 0.627 83 A CB -0.393 18.609 19.000 0.004 0.000 0.815 83 A HN 0.411 nan 8.150 nan 0.000 0.443 84 E N -1.256 118.978 120.200 0.056 0.000 2.046 84 E HA -0.141 4.209 4.350 0.000 0.000 0.190 84 E C 1.721 178.439 176.600 0.197 0.000 0.982 84 E CA 1.158 57.622 56.400 0.107 0.000 0.800 84 E CB -0.245 29.525 29.700 0.117 0.000 0.756 84 E HN 0.509 nan 8.360 nan 0.000 0.449 85 F N 1.434 121.387 119.950 0.006 0.000 2.387 85 F HA 0.165 4.692 4.527 0.000 0.000 0.294 85 F C 0.602 176.408 175.800 0.010 0.000 1.093 85 F CA 0.625 58.642 58.000 0.029 0.000 1.420 85 F CB 0.204 39.224 39.000 0.034 0.000 1.086 85 F HN -0.177 nan 8.300 nan 0.000 0.531 86 K N 1.399 121.748 120.400 -0.086 0.000 3.419 86 K HA -0.154 4.167 4.320 0.000 0.000 0.272 86 K C -2.492 173.854 176.600 -0.423 0.000 0.973 86 K CA 0.575 56.748 56.287 -0.191 0.000 0.749 86 K CB -2.188 30.249 32.500 -0.105 0.000 1.403 86 K HN 0.301 nan 8.250 nan 0.000 0.456 87 P HA 0.084 nan 4.420 nan 0.000 0.272 87 P C 0.333 177.476 177.300 -0.262 0.000 1.223 87 P CA -0.090 62.633 63.100 -0.627 0.000 0.784 87 P CB 0.663 32.086 31.700 -0.462 0.000 0.923 88 D N -0.145 120.148 120.400 -0.178 0.000 2.323 88 D HA 0.054 4.694 4.640 0.000 0.000 0.209 88 D C 0.434 176.744 176.300 0.017 0.000 0.973 88 D CA 0.925 54.892 54.000 -0.056 0.000 0.874 88 D CB 0.548 41.336 40.800 -0.019 0.000 0.930 88 D HN 0.096 nan 8.370 nan 0.000 0.521 89 V N 0.353 120.271 119.914 0.007 0.000 3.077 89 V HA 0.262 4.382 4.120 0.000 0.000 0.299 89 V C -1.704 174.412 176.094 0.038 0.000 1.276 89 V CA -0.719 61.616 62.300 0.058 0.000 0.993 89 V CB 2.631 34.498 31.823 0.074 0.000 1.076 89 V HN -0.268 nan 8.190 nan 0.000 0.434 90 V N 6.950 126.899 119.914 0.059 0.000 2.409 90 V HA 0.536 4.656 4.120 0.000 0.000 0.291 90 V C -0.271 175.868 176.094 0.076 0.000 1.020 90 V CA -0.532 61.802 62.300 0.056 0.000 0.848 90 V CB 1.561 33.407 31.823 0.039 0.000 0.990 90 V HN 0.705 nan 8.190 nan 0.000 0.430 91 L N 6.182 127.452 121.223 0.077 0.000 2.275 91 L HA 0.731 5.071 4.340 0.000 0.000 0.288 91 L C -0.023 176.924 176.870 0.129 0.000 1.046 91 L CA -0.558 54.348 54.840 0.110 0.000 0.805 91 L CB 1.591 43.690 42.059 0.067 0.000 1.193 91 L HN 0.612 nan 8.230 nan 0.000 0.426 92 V N -0.769 119.241 119.914 0.160 0.000 3.158 92 V HA 0.658 4.778 4.120 0.000 0.000 0.315 92 V C -0.919 175.349 176.094 0.291 0.000 1.148 92 V CA -0.689 61.717 62.300 0.176 0.000 1.042 92 V CB 2.127 34.001 31.823 0.084 0.000 1.101 92 V HN 0.802 nan 8.190 nan 0.000 0.448 93 H N -0.554 118.617 119.070 0.168 0.000 2.930 93 H HA 0.611 5.168 4.556 0.000 0.000 0.371 93 H C 0.171 175.591 175.328 0.153 0.000 1.169 93 H CA 0.581 56.726 56.048 0.163 0.000 1.157 93 H CB 1.736 31.532 29.762 0.057 0.000 1.789 93 H HN 1.651 nan 8.280 nan 0.000 0.547 94 G N 3.726 112.252 108.800 -0.458 0.000 2.547 94 G HA2 -0.292 3.668 3.960 0.000 0.000 0.271 94 G HA3 -0.292 3.668 3.960 0.000 0.000 0.271 94 G C -0.193 174.760 174.900 0.087 0.000 1.209 94 G CA 0.684 45.678 45.100 -0.176 0.000 0.959 94 G HN 0.855 nan 8.290 nan 0.000 0.563 95 D N -0.180 120.255 120.400 0.059 0.000 2.740 95 D HA 0.378 5.018 4.640 0.000 0.000 0.301 95 D C 0.954 177.252 176.300 -0.003 0.000 1.408 95 D CA 0.793 54.808 54.000 0.026 0.000 0.808 95 D CB -0.504 40.297 40.800 0.002 0.000 1.128 95 D HN 0.899 nan 8.370 nan 0.000 0.465 96 T N -3.727 110.838 114.554 0.020 0.000 2.874 96 T HA 0.304 4.654 4.350 0.000 0.000 0.281 96 T C 1.268 175.943 174.700 -0.042 0.000 0.994 96 T CA -0.353 61.742 62.100 -0.009 0.000 1.015 96 T CB 1.523 70.406 68.868 0.025 0.000 1.028 96 T HN -0.111 nan 8.240 nan 0.000 0.523 97 T N 0.893 115.408 114.554 -0.064 0.000 2.995 97 T HA -0.057 4.293 4.350 0.000 0.000 0.269 97 T C 2.214 176.882 174.700 -0.054 0.000 1.091 97 T CA 1.558 63.611 62.100 -0.079 0.000 1.128 97 T CB -0.618 68.192 68.868 -0.096 0.000 0.891 97 T HN 0.952 nan 8.240 nan 0.000 0.492 98 T N -0.623 113.912 114.554 -0.032 0.000 3.023 98 T HA -0.019 4.331 4.350 0.000 0.000 0.266 98 T C 2.037 176.726 174.700 -0.018 0.000 1.093 98 T CA 0.931 63.017 62.100 -0.023 0.000 1.129 98 T CB -0.578 68.284 68.868 -0.011 0.000 0.899 98 T HN 0.198 nan 8.240 nan 0.000 0.491 99 T N 1.826 116.375 114.554 -0.007 0.000 2.942 99 T HA 0.164 4.514 4.350 0.000 0.000 0.265 99 T C 1.677 176.339 174.700 -0.063 0.000 1.062 99 T CA 0.767 62.863 62.100 -0.008 0.000 1.139 99 T CB -0.335 68.553 68.868 0.033 0.000 0.883 99 T HN 0.222 nan 8.240 nan 0.000 0.468 100 L N 1.715 122.893 121.223 -0.075 0.000 2.005 100 L HA 0.152 4.492 4.340 0.000 0.000 0.207 100 L C 2.578 179.385 176.870 -0.105 0.000 1.072 100 L CA 1.974 56.751 54.840 -0.105 0.000 0.744 100 L CB -1.065 40.933 42.059 -0.101 0.000 0.895 100 L HN 0.191 nan 8.230 nan 0.000 0.433 101 A N -1.730 121.041 122.820 -0.082 0.000 1.933 101 A HA -0.171 4.149 4.320 0.000 0.000 0.218 101 A C 2.240 179.778 177.584 -0.077 0.000 1.175 101 A CA 2.125 54.115 52.037 -0.077 0.000 0.628 101 A CB -1.160 17.809 19.000 -0.051 0.000 0.814 101 A HN 0.526 nan 8.150 nan 0.000 0.444 102 T N 0.003 114.520 114.554 -0.062 0.000 2.746 102 T HA -0.098 4.252 4.350 0.000 0.000 0.267 102 T C 2.251 176.915 174.700 -0.061 0.000 1.039 102 T CA 1.695 63.764 62.100 -0.051 0.000 1.142 102 T CB -0.263 68.585 68.868 -0.032 0.000 0.866 102 T HN 0.494 nan 8.240 nan 0.000 0.444 103 S N 1.233 116.883 115.700 -0.083 0.000 2.368 103 S HA -0.008 4.462 4.470 0.000 0.000 0.224 103 S C 1.914 176.451 174.600 -0.105 0.000 1.029 103 S CA 0.609 58.754 58.200 -0.093 0.000 0.988 103 S CB -0.424 62.688 63.200 -0.145 0.000 0.838 103 S HN 0.236 nan 8.310 nan 0.000 0.462 104 L N 1.795 122.913 121.223 -0.174 0.000 2.056 104 L HA 0.038 4.378 4.340 0.000 0.000 0.207 104 L C 2.358 179.011 176.870 -0.362 0.000 1.078 104 L CA 1.675 56.328 54.840 -0.311 0.000 0.749 104 L CB -0.943 40.901 42.059 -0.359 0.000 0.901 104 L HN 0.249 nan 8.230 nan 0.000 0.433 105 A N -0.544 122.165 122.820 -0.184 0.000 1.877 105 A HA -0.133 4.188 4.320 0.000 0.000 0.216 105 A C 2.452 180.035 177.584 -0.003 0.000 1.186 105 A CA 1.830 53.830 52.037 -0.062 0.000 0.620 105 A CB -1.182 17.808 19.000 -0.017 0.000 0.822 105 A HN 0.538 nan 8.150 nan 0.000 0.443 106 A N -1.224 121.592 122.820 -0.006 0.000 1.902 106 A HA -0.073 4.247 4.320 0.000 0.000 0.217 106 A C 2.050 179.670 177.584 0.060 0.000 1.181 106 A CA 1.661 53.712 52.037 0.023 0.000 0.623 106 A CB -0.752 18.262 19.000 0.023 0.000 0.818 106 A HN 0.711 nan 8.150 nan 0.000 0.443 107 F N -0.526 119.363 119.950 -0.101 0.000 2.161 107 F HA -0.190 4.337 4.527 0.000 0.000 0.300 107 F C 1.879 177.716 175.800 0.062 0.000 1.089 107 F CA 1.414 59.373 58.000 -0.067 0.000 1.282 107 F CB -0.358 38.547 39.000 -0.158 0.000 1.010 107 F HN 0.321 nan 8.300 nan 0.000 0.485 108 Y N 0.445 120.740 120.300 -0.007 0.000 2.639 108 Y HA -0.060 4.490 4.550 0.000 0.000 0.297 108 Y C 1.684 177.495 175.900 -0.149 0.000 1.151 108 Y CA 0.721 58.755 58.100 -0.110 0.000 1.335 108 Y CB -1.008 37.454 38.460 0.002 0.000 0.994 108 Y HN 0.348 nan 8.280 nan 0.000 0.548 109 Q N -0.628 119.183 119.800 0.018 0.000 2.155 109 Q HA 0.192 4.532 4.340 0.000 0.000 0.220 109 Q C -0.003 175.954 176.000 -0.072 0.000 0.819 109 Q CA -0.224 55.563 55.803 -0.026 0.000 1.032 109 Q CB 0.530 29.266 28.738 -0.003 0.000 1.151 109 Q HN 0.260 nan 8.270 nan 0.000 0.487 110 R N 0.696 121.109 120.500 -0.145 0.000 3.502 110 R HA -0.180 4.160 4.340 0.000 0.000 0.266 110 R C -0.616 175.653 176.300 -0.050 0.000 1.077 110 R CA 0.596 56.610 56.100 -0.142 0.000 0.718 110 R CB -1.848 28.374 30.300 -0.129 0.000 1.120 110 R HN 0.306 nan 8.270 nan 0.000 0.457 111 I N 1.847 122.406 120.570 -0.017 0.000 2.321 111 I HA 0.274 4.444 4.170 0.000 0.000 0.291 111 I C -1.562 174.588 176.117 0.055 0.000 0.998 111 I CA -2.421 58.885 61.300 0.010 0.000 1.227 111 I CB 1.206 39.204 38.000 -0.004 0.000 1.368 111 I HN -0.185 nan 8.210 nan 0.000 0.466 112 P HA 0.032 nan 4.420 nan 0.000 0.267 112 P C -0.633 176.751 177.300 0.140 0.000 1.200 112 P CA -0.012 63.160 63.100 0.119 0.000 0.772 112 P CB 0.969 32.768 31.700 0.165 0.000 0.855 113 V N 2.286 122.278 119.914 0.129 0.000 2.495 113 V HA 0.559 4.679 4.120 0.000 0.000 0.298 113 V C 0.772 176.963 176.094 0.162 0.000 1.031 113 V CA -0.430 61.934 62.300 0.107 0.000 0.871 113 V CB 1.840 33.675 31.823 0.020 0.000 0.988 113 V HN 0.760 nan 8.190 nan 0.000 0.432 114 G N 1.762 110.686 108.800 0.207 0.000 2.335 114 G HA2 0.446 4.406 3.960 0.000 0.000 0.316 114 G HA3 0.446 4.406 3.960 0.000 0.000 0.316 114 G C -0.750 174.307 174.900 0.260 0.000 1.129 114 G CA -0.311 44.950 45.100 0.269 0.000 0.899 114 G HN 0.843 nan 8.290 nan 0.000 0.448 115 H N 2.804 121.864 119.070 -0.016 0.000 2.641 115 H HA 0.384 4.940 4.556 0.000 0.000 0.295 115 H C -0.373 175.070 175.328 0.191 0.000 1.070 115 H CA -0.680 55.384 56.048 0.025 0.000 1.257 115 H CB 1.089 30.788 29.762 -0.104 0.000 1.393 115 H HN 0.214 nan 8.280 nan 0.000 0.464 116 V N 5.229 125.323 119.914 0.300 0.000 2.546 116 V HA -0.014 4.106 4.120 0.000 0.000 0.284 116 V C 0.735 176.681 176.094 -0.247 0.000 1.050 116 V CA -0.225 62.174 62.300 0.165 0.000 0.981 116 V CB 1.192 33.133 31.823 0.196 0.000 0.990 116 V HN 1.018 nan 8.190 nan 0.000 0.474 117 E N 1.474 121.559 120.200 -0.192 0.000 2.257 117 E HA -0.195 4.155 4.350 0.000 0.000 0.217 117 E C -0.096 176.244 176.600 -0.433 0.000 1.248 117 E CA 0.385 56.610 56.400 -0.291 0.000 0.691 117 E CB -0.668 28.764 29.700 -0.446 0.000 1.185 117 E HN 0.971 nan 8.360 nan 0.000 0.377 118 A N 0.164 122.765 122.820 -0.364 0.000 2.305 118 A HA 0.723 5.043 4.320 0.000 0.000 0.322 118 A C 1.201 178.703 177.584 -0.136 0.000 1.187 118 A CA 0.479 52.288 52.037 -0.382 0.000 0.825 118 A CB 1.524 20.360 19.000 -0.274 0.000 1.164 118 A HN 0.942 nan 8.150 nan 0.000 0.498 119 G N 0.526 109.266 108.800 -0.099 0.000 2.183 119 G HA2 -0.037 3.923 3.960 0.000 0.000 0.168 119 G HA3 -0.037 3.923 3.960 0.000 0.000 0.168 119 G C -0.459 174.416 174.900 -0.041 0.000 1.008 119 G CA -0.149 44.914 45.100 -0.063 0.000 0.677 119 G HN 0.721 nan 8.290 nan 0.000 0.498 120 L N 1.691 122.888 121.223 -0.044 0.000 2.292 120 L HA 0.867 5.207 4.340 0.000 0.000 0.284 120 L C 0.685 177.547 176.870 -0.013 0.000 1.065 120 L CA -0.358 54.468 54.840 -0.024 0.000 0.806 120 L CB 1.068 43.107 42.059 -0.033 0.000 1.175 120 L HN 0.147 nan 8.230 nan 0.000 0.431 121 R N 0.767 121.265 120.500 -0.003 0.000 2.846 121 R HA 0.732 5.072 4.340 0.000 0.000 0.263 121 R C 0.239 176.545 176.300 0.010 0.000 1.080 121 R CA 0.103 56.204 56.100 0.002 0.000 0.961 121 R CB 1.640 31.939 30.300 -0.001 0.000 1.231 121 R HN 0.688 nan 8.270 nan 0.000 0.465 122 T N -5.112 109.450 114.554 0.013 0.000 3.123 122 T HA 0.176 4.526 4.350 0.000 0.000 0.259 122 T C 1.096 175.808 174.700 0.019 0.000 0.871 122 T CA 0.831 62.943 62.100 0.020 0.000 0.857 122 T CB 0.554 69.440 68.868 0.029 0.000 1.267 122 T HN 0.859 nan 8.240 nan 0.000 0.556 123 G N 1.433 110.241 108.800 0.013 0.000 2.225 123 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 123 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 123 G C -0.244 174.663 174.900 0.010 0.000 0.988 123 G CA 0.249 45.355 45.100 0.010 0.000 0.625 123 G HN 0.721 nan 8.290 nan 0.000 0.527 124 D N 0.572 120.984 120.400 0.019 0.000 2.359 124 D HA 0.443 5.083 4.640 0.000 0.000 0.230 124 D C 1.516 177.813 176.300 -0.006 0.000 1.118 124 D CA -0.609 53.409 54.000 0.030 0.000 0.844 124 D CB 1.252 42.091 40.800 0.066 0.000 1.059 124 D HN 0.070 nan 8.370 nan 0.000 0.493 125 L N 5.151 126.315 121.223 -0.098 0.000 2.131 125 L HA -0.137 4.203 4.340 0.000 0.000 0.210 125 L C 0.705 177.394 176.870 -0.302 0.000 1.092 125 L CA 1.774 56.447 54.840 -0.278 0.000 0.759 125 L CB -0.438 41.309 42.059 -0.519 0.000 0.903 125 L HN 0.445 nan 8.230 nan 0.000 0.435 126 Y N -1.559 118.821 120.300 0.134 0.000 2.607 126 Y HA 0.475 5.025 4.550 0.000 0.000 0.266 126 Y C 0.606 176.599 175.900 0.155 0.000 1.178 126 Y CA -0.170 58.025 58.100 0.159 0.000 1.226 126 Y CB 0.196 38.675 38.460 0.032 0.000 1.144 126 Y HN 0.122 nan 8.280 nan 0.000 0.528 127 S N 1.769 117.602 115.700 0.220 0.000 2.550 127 S HA 0.272 4.742 4.470 0.000 0.000 0.274 127 S C -3.157 171.509 174.600 0.110 0.000 1.110 127 S CA -1.049 57.255 58.200 0.172 0.000 1.013 127 S CB 1.058 64.340 63.200 0.137 0.000 1.152 127 S HN -0.092 nan 8.310 nan 0.000 0.450 128 P HA 0.293 nan 4.420 nan 0.000 0.279 128 P C -1.181 176.229 177.300 0.183 0.000 1.239 128 P CA -0.323 62.855 63.100 0.131 0.000 0.789 128 P CB 0.517 32.262 31.700 0.074 0.000 0.933 129 W N 6.928 128.253 121.300 0.043 0.000 2.429 129 W HA 0.423 5.083 4.660 0.000 0.000 0.314 129 W C -1.731 174.811 176.519 0.037 0.000 1.062 129 W CA -1.999 55.377 57.345 0.051 0.000 1.211 129 W CB 1.754 31.279 29.460 0.109 0.000 1.305 129 W HN 0.323 nan 8.180 nan 0.000 0.476 130 P HA 0.101 nan 4.420 nan 0.000 0.266 130 P C 0.362 177.485 177.300 -0.296 0.000 1.381 130 P CA 0.371 63.029 63.100 -0.736 0.000 0.940 130 P CB 0.802 31.884 31.700 -1.030 0.000 1.435 131 E N 1.159 121.261 120.200 -0.163 0.000 2.058 131 E HA -0.228 4.122 4.350 0.000 0.000 0.194 131 E C 1.965 178.532 176.600 -0.054 0.000 0.997 131 E CA 1.534 57.883 56.400 -0.086 0.000 0.801 131 E CB -0.510 29.165 29.700 -0.041 0.000 0.746 131 E HN 0.313 nan 8.360 nan 0.000 0.450 132 E N 0.378 120.560 120.200 -0.031 0.000 2.058 132 E HA -0.182 4.168 4.350 0.000 0.000 0.194 132 E C 1.862 178.441 176.600 -0.034 0.000 0.997 132 E CA 1.590 57.980 56.400 -0.018 0.000 0.801 132 E CB -0.342 29.358 29.700 -0.001 0.000 0.746 132 E HN 0.243 nan 8.360 nan 0.000 0.450 133 A N 0.424 123.206 122.820 -0.062 0.000 1.969 133 A HA -0.153 4.167 4.320 0.000 0.000 0.218 133 A C 1.973 179.516 177.584 -0.069 0.000 1.169 133 A CA 1.449 53.444 52.037 -0.070 0.000 0.635 133 A CB -0.616 18.329 19.000 -0.092 0.000 0.810 133 A HN 0.259 nan 8.150 nan 0.000 0.445 134 N N 0.454 119.102 118.700 -0.087 0.000 2.069 134 N HA -0.191 4.549 4.740 0.000 0.000 0.191 134 N C 1.918 177.397 175.510 -0.051 0.000 1.031 134 N CA 1.875 54.876 53.050 -0.082 0.000 0.852 134 N CB -0.491 37.942 38.487 -0.090 0.000 1.018 134 N HN 0.774 nan 8.380 nan 0.000 0.423 135 R N -0.181 120.314 120.500 -0.009 0.000 2.119 135 R HA 0.108 4.448 4.340 0.000 0.000 0.222 135 R C 1.712 178.045 176.300 0.054 0.000 1.088 135 R CA 1.241 57.379 56.100 0.064 0.000 0.984 135 R CB -0.921 29.428 30.300 0.081 0.000 0.884 135 R HN -0.013 nan 8.270 nan 0.000 0.447 136 T N 2.450 117.019 114.554 0.024 0.000 2.674 136 T HA 0.006 4.356 4.350 0.000 0.000 0.265 136 T C 1.972 176.721 174.700 0.081 0.000 1.039 136 T CA 1.370 63.498 62.100 0.047 0.000 1.150 136 T CB -0.140 68.758 68.868 0.051 0.000 0.864 136 T HN 0.130 nan 8.240 nan 0.000 0.427 137 L N 0.675 121.914 121.223 0.026 0.000 2.093 137 L HA -0.079 4.262 4.340 0.000 0.000 0.208 137 L C 2.891 179.720 176.870 -0.068 0.000 1.085 137 L CA 1.160 56.000 54.840 -0.001 0.000 0.755 137 L CB -1.337 40.686 42.059 -0.061 0.000 0.904 137 L HN 0.296 nan 8.230 nan 0.000 0.435 138 T N 0.174 114.646 114.554 -0.137 0.000 2.708 138 T HA -0.136 4.214 4.350 0.000 0.000 0.266 138 T C 1.935 176.481 174.700 -0.258 0.000 1.037 138 T CA 1.461 63.396 62.100 -0.275 0.000 1.146 138 T CB -0.644 67.934 68.868 -0.483 0.000 0.865 138 T HN 0.552 nan 8.240 nan 0.000 0.435 139 G N 1.415 110.129 108.800 -0.144 0.000 2.513 139 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 139 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 139 G C 1.323 176.207 174.900 -0.025 0.000 1.160 139 G CA 0.854 45.970 45.100 0.027 0.000 0.767 139 G HN 0.553 nan 8.290 nan 0.000 0.571 140 H N -0.269 118.800 119.070 -0.003 0.000 2.559 140 H HA 0.174 4.730 4.556 0.000 0.000 0.273 140 H C 2.100 177.369 175.328 -0.097 0.000 1.000 140 H CA 0.496 56.522 56.048 -0.036 0.000 1.195 140 H CB 0.273 29.990 29.762 -0.075 0.000 1.368 140 H HN 0.301 nan 8.280 nan 0.000 0.592 141 L N -0.172 121.011 121.223 -0.066 0.000 2.640 141 L HA 0.269 4.609 4.340 0.000 0.000 0.230 141 L C 1.151 177.966 176.870 -0.092 0.000 1.123 141 L CA -0.209 54.539 54.840 -0.153 0.000 0.900 141 L CB 0.338 42.251 42.059 -0.244 0.000 1.146 141 L HN 0.066 nan 8.230 nan 0.000 0.484 145 H N 4.385 123.292 119.070 -0.272 0.000 2.792 145 H HA 0.369 4.925 4.556 0.000 0.000 0.298 145 H C -1.377 173.804 175.328 -0.244 0.000 1.042 145 H CA -0.770 55.128 56.048 -0.251 0.000 1.300 145 H CB 0.844 30.524 29.762 -0.136 0.000 1.431 145 H HN 0.402 nan 8.280 nan 0.000 0.496 146 F N 1.665 121.750 119.950 0.224 0.000 2.368 146 F HA 0.197 4.724 4.527 0.000 0.000 0.362 146 F C 0.885 176.721 175.800 0.059 0.000 1.137 146 F CA -0.349 57.747 58.000 0.159 0.000 1.161 146 F CB 0.715 39.764 39.000 0.082 0.000 1.265 146 F HN 0.187 nan 8.300 nan 0.000 0.530 147 S N 5.192 121.014 115.700 0.203 0.000 2.578 147 S HA 0.322 4.792 4.470 0.000 0.000 0.283 147 S C -1.497 173.169 174.600 0.109 0.000 1.195 147 S CA -1.096 57.164 58.200 0.099 0.000 1.050 147 S CB 1.746 64.978 63.200 0.053 0.000 1.012 147 S HN 0.388 nan 8.310 nan 0.000 0.511 148 P HA 0.040 nan 4.420 nan 0.000 0.221 148 P C 0.456 177.818 177.300 0.103 0.000 1.155 148 P CA 0.800 63.968 63.100 0.115 0.000 0.812 148 P CB 0.074 31.863 31.700 0.148 0.000 0.801 149 T N -4.706 109.896 114.554 0.079 0.000 2.731 149 T HA 0.317 4.667 4.350 0.000 0.000 0.300 149 T C 0.800 175.509 174.700 0.016 0.000 1.283 149 T CA -0.491 61.631 62.100 0.037 0.000 1.005 149 T CB 1.889 70.770 68.868 0.021 0.000 1.420 149 T HN -0.246 nan 8.240 nan 0.000 0.503 150 E N 0.671 120.868 120.200 -0.005 0.000 2.085 150 E HA -0.077 4.273 4.350 0.000 0.000 0.194 150 E C 1.914 178.505 176.600 -0.015 0.000 0.994 150 E CA 2.452 58.843 56.400 -0.014 0.000 0.801 150 E CB -0.978 28.709 29.700 -0.022 0.000 0.743 150 E HN 0.716 nan 8.360 nan 0.000 0.453 151 T N -0.275 114.275 114.554 -0.006 0.000 2.788 151 T HA -0.097 4.253 4.350 0.000 0.000 0.268 151 T C 1.947 176.645 174.700 -0.004 0.000 1.044 151 T CA 1.363 63.462 62.100 -0.002 0.000 1.139 151 T CB -0.321 68.555 68.868 0.014 0.000 0.867 151 T HN 0.130 nan 8.240 nan 0.000 0.454 152 S N 1.041 116.745 115.700 0.006 0.000 2.382 152 S HA -0.097 4.373 4.470 0.000 0.000 0.228 152 S C 2.052 176.628 174.600 -0.039 0.000 1.027 152 S CA 1.005 59.200 58.200 -0.008 0.000 0.991 152 S CB -0.240 62.964 63.200 0.007 0.000 0.823 152 S HN 0.500 nan 8.310 nan 0.000 0.469 153 R N 1.357 121.834 120.500 -0.038 0.000 2.081 153 R HA -0.081 4.259 4.340 0.000 0.000 0.235 153 R C 2.215 178.468 176.300 -0.078 0.000 1.131 153 R CA 1.493 57.553 56.100 -0.067 0.000 0.960 153 R CB -0.261 30.005 30.300 -0.057 0.000 0.856 153 R HN 0.425 nan 8.270 nan 0.000 0.436 154 Q N -0.126 119.641 119.800 -0.054 0.000 2.167 154 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 154 Q C 1.659 177.626 176.000 -0.054 0.000 0.970 154 Q CA 1.289 57.061 55.803 -0.051 0.000 0.855 154 Q CB 0.020 28.738 28.738 -0.035 0.000 0.911 154 Q HN 0.404 nan 8.270 nan 0.000 0.438 155 N N 0.554 119.224 118.700 -0.051 0.000 2.142 155 N HA -0.108 4.632 4.740 0.000 0.000 0.186 155 N C 1.716 177.179 175.510 -0.078 0.000 1.023 155 N CA 1.008 54.028 53.050 -0.050 0.000 0.852 155 N CB -0.189 38.274 38.487 -0.040 0.000 0.998 155 N HN 0.200 nan 8.380 nan 0.000 0.424 156 L N 0.313 121.465 121.223 -0.118 0.000 2.056 156 L HA -0.045 4.295 4.340 0.000 0.000 0.207 156 L C 2.173 178.942 176.870 -0.169 0.000 1.078 156 L CA 0.620 55.346 54.840 -0.189 0.000 0.749 156 L CB -0.444 41.443 42.059 -0.287 0.000 0.901 156 L HN 0.133 nan 8.230 nan 0.000 0.433 157 L N -0.229 120.913 121.223 -0.136 0.000 2.079 157 L HA -0.249 4.091 4.340 0.000 0.000 0.210 157 L C 2.825 179.651 176.870 -0.074 0.000 1.081 157 L CA 1.267 56.042 54.840 -0.108 0.000 0.752 157 L CB -0.428 41.578 42.059 -0.088 0.000 0.896 157 L HN 0.271 nan 8.230 nan 0.000 0.433 158 R N 0.240 120.703 120.500 -0.061 0.000 2.152 158 R HA -0.139 4.201 4.340 0.000 0.000 0.232 158 R C 1.619 177.905 176.300 -0.023 0.000 1.117 158 R CA 1.077 57.155 56.100 -0.037 0.000 0.981 158 R CB 0.082 30.364 30.300 -0.029 0.000 0.870 158 R HN 0.409 nan 8.270 nan 0.000 0.451 159 E N -0.114 120.067 120.200 -0.031 0.000 2.489 159 E HA -0.049 4.301 4.350 0.000 0.000 0.193 159 E C -0.129 176.496 176.600 0.042 0.000 1.057 159 E CA -0.018 56.397 56.400 0.024 0.000 0.866 159 E CB 0.203 29.909 29.700 0.010 0.000 0.916 159 E HN 0.265 nan 8.360 nan 0.000 0.500 160 N N 0.298 118.988 118.700 -0.017 0.000 2.818 160 N HA -0.152 4.588 4.740 0.000 0.000 0.250 160 N C -0.946 174.536 175.510 -0.047 0.000 1.108 160 N CA 0.339 53.377 53.050 -0.020 0.000 0.745 160 N CB -1.526 36.968 38.487 0.011 0.000 1.104 160 N HN -0.048 nan 8.380 nan 0.000 0.557 161 V N 0.839 120.678 119.914 -0.125 0.000 2.555 161 V HA 0.551 4.671 4.120 0.000 0.000 0.286 161 V C 1.325 177.314 176.094 -0.175 0.000 1.044 161 V CA -0.130 62.045 62.300 -0.209 0.000 1.026 161 V CB 0.933 32.485 31.823 -0.452 0.000 0.981 161 V HN 0.430 nan 8.190 nan 0.000 0.480 162 A N 3.416 126.157 122.820 -0.132 0.000 2.511 162 A HA 0.077 4.397 4.320 0.000 0.000 0.242 162 A C 1.362 178.851 177.584 -0.158 0.000 1.069 162 A CA -0.023 51.945 52.037 -0.114 0.000 0.763 162 A CB -0.016 18.937 19.000 -0.078 0.000 1.001 162 A HN 0.943 nan 8.150 nan 0.000 0.498 163 D N 1.534 121.850 120.400 -0.140 0.000 2.149 163 D HA -0.161 4.479 4.640 0.000 0.000 0.198 163 D C 2.120 178.290 176.300 -0.216 0.000 0.990 163 D CA 2.125 56.027 54.000 -0.162 0.000 0.839 163 D CB -0.023 40.709 40.800 -0.113 0.000 0.948 163 D HN 0.634 nan 8.370 nan 0.000 0.460 164 S N -0.953 114.643 115.700 -0.173 0.000 2.603 164 S HA -0.001 4.469 4.470 0.000 0.000 0.229 164 S C 1.494 175.915 174.600 -0.299 0.000 0.972 164 S CA 0.171 58.260 58.200 -0.186 0.000 0.935 164 S CB 0.045 63.200 63.200 -0.076 0.000 0.769 164 S HN 0.102 nan 8.310 nan 0.000 0.536 165 R N 0.462 120.773 120.500 -0.315 0.000 2.397 165 R HA 0.470 4.810 4.340 0.000 0.000 0.241 165 R C -0.086 175.934 176.300 -0.466 0.000 0.914 165 R CA -0.103 55.835 56.100 -0.270 0.000 1.071 165 R CB -0.192 30.087 30.300 -0.035 0.000 1.116 165 R HN 0.472 nan 8.270 nan 0.000 0.524 166 I N 1.687 121.879 120.570 -0.630 0.000 2.321 166 I HA 0.288 4.458 4.170 0.000 0.000 0.291 166 I C -0.742 174.984 176.117 -0.652 0.000 0.998 166 I CA -0.554 60.468 61.300 -0.462 0.000 1.227 166 I CB 0.702 38.528 38.000 -0.289 0.000 1.368 166 I HN -0.237 nan 8.210 nan 0.000 0.466 167 F N 6.415 126.398 119.950 0.055 0.000 2.477 167 F HA 0.480 5.007 4.527 0.000 0.000 0.335 167 F C 0.207 176.084 175.800 0.127 0.000 1.130 167 F CA -0.675 57.394 58.000 0.116 0.000 0.948 167 F CB 1.149 40.280 39.000 0.219 0.000 1.154 167 F HN 0.226 nan 8.300 nan 0.000 0.439 168 I N 3.422 124.120 120.570 0.213 0.000 2.329 168 I HA 0.077 4.247 4.170 0.000 0.000 0.295 168 I C 0.954 177.169 176.117 0.163 0.000 1.109 168 I CA 0.159 61.548 61.300 0.149 0.000 1.297 168 I CB 0.551 38.597 38.000 0.077 0.000 1.433 168 I HN 0.818 nan 8.210 nan 0.000 0.509 169 T N 1.225 115.885 114.554 0.177 0.000 3.015 169 T HA 0.411 4.761 4.350 0.000 0.000 0.250 169 T C 0.928 175.674 174.700 0.078 0.000 1.057 169 T CA 0.171 62.348 62.100 0.129 0.000 1.066 169 T CB 0.498 69.448 68.868 0.136 0.000 0.959 169 T HN 0.816 nan 8.240 nan 0.000 0.488 170 G N 1.537 110.390 108.800 0.087 0.000 2.707 170 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 170 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 170 G C -0.979 173.970 174.900 0.082 0.000 1.315 170 G CA -0.614 44.532 45.100 0.078 0.000 0.832 170 G HN 0.551 nan 8.290 nan 0.000 0.573 171 N N -0.024 118.735 118.700 0.097 0.000 2.514 171 N HA 0.319 5.059 4.740 0.000 0.000 0.277 171 N C 2.008 177.547 175.510 0.050 0.000 1.126 171 N CA 0.573 53.671 53.050 0.079 0.000 0.978 171 N CB 1.138 39.679 38.487 0.091 0.000 1.106 171 N HN 0.944 nan 8.380 nan 0.000 0.461 172 T N -0.417 114.152 114.554 0.025 0.000 3.035 172 T HA -0.101 4.249 4.350 0.000 0.000 0.268 172 T C 1.841 176.532 174.700 -0.013 0.000 1.109 172 T CA 0.589 62.678 62.100 -0.019 0.000 1.119 172 T CB -0.249 68.574 68.868 -0.075 0.000 0.900 172 T HN 0.268 nan 8.240 nan 0.000 0.503 173 V N 1.017 120.936 119.914 0.007 0.000 2.568 173 V HA -0.091 4.029 4.120 0.000 0.000 0.253 173 V C 2.259 178.402 176.094 0.083 0.000 1.072 173 V CA 1.536 63.848 62.300 0.020 0.000 1.084 173 V CB -0.576 31.266 31.823 0.031 0.000 0.676 173 V HN 0.616 nan 8.190 nan 0.000 0.469 174 I N -0.191 120.428 120.570 0.083 0.000 2.406 174 I HA -0.126 4.044 4.170 0.000 0.000 0.249 174 I C 2.092 178.280 176.117 0.118 0.000 1.122 174 I CA 1.500 62.863 61.300 0.105 0.000 1.431 174 I CB -0.384 37.670 38.000 0.090 0.000 1.087 174 I HN 0.287 nan 8.210 nan 0.000 0.424 175 D N 1.102 121.555 120.400 0.089 0.000 2.149 175 D HA -0.174 4.466 4.640 0.000 0.000 0.198 175 D C 2.268 178.687 176.300 0.199 0.000 0.990 175 D CA 1.530 55.592 54.000 0.103 0.000 0.839 175 D CB -0.150 40.664 40.800 0.023 0.000 0.948 175 D HN 0.345 nan 8.370 nan 0.000 0.460 176 A N 0.170 123.101 122.820 0.186 0.000 1.873 176 A HA -0.095 4.225 4.320 0.000 0.000 0.215 176 A C 2.052 179.936 177.584 0.500 0.000 1.186 176 A CA 0.877 53.124 52.037 0.351 0.000 0.616 176 A CB -0.751 18.362 19.000 0.189 0.000 0.823 176 A HN 0.235 nan 8.150 nan 0.000 0.442 177 L N 0.079 121.523 121.223 0.369 0.000 1.976 177 L HA -0.126 4.214 4.340 0.000 0.000 0.209 177 L C 2.354 179.359 176.870 0.224 0.000 1.071 177 L CA 1.858 56.881 54.840 0.305 0.000 0.746 177 L CB -0.626 41.562 42.059 0.215 0.000 0.890 177 L HN 0.419 nan 8.230 nan 0.000 0.432 178 L N -2.281 119.059 121.223 0.195 0.000 2.083 178 L HA -0.247 4.093 4.340 0.000 0.000 0.209 178 L C 2.398 179.365 176.870 0.161 0.000 1.083 178 L CA 1.627 56.550 54.840 0.137 0.000 0.752 178 L CB -0.821 41.306 42.059 0.114 0.000 0.899 178 L HN 0.481 nan 8.230 nan 0.000 0.433 179 W N 0.283 121.626 121.300 0.072 0.000 2.378 179 W HA -0.160 4.500 4.660 0.000 0.000 0.313 179 W C 2.378 178.900 176.519 0.006 0.000 1.197 179 W CA 1.454 58.827 57.345 0.046 0.000 1.304 179 W CB -0.164 29.362 29.460 0.109 0.000 1.148 179 W HN -0.240 nan 8.180 nan 0.000 0.494 180 V N 1.570 121.727 119.914 0.405 0.000 2.343 180 V HA -0.296 3.824 4.120 0.000 0.000 0.247 180 V C 2.664 178.751 176.094 -0.011 0.000 1.051 180 V CA 2.204 64.617 62.300 0.189 0.000 1.036 180 V CB -0.939 31.023 31.823 0.231 0.000 0.654 180 V HN 0.195 nan 8.190 nan 0.000 0.451 181 R N 0.227 120.736 120.500 0.014 0.000 2.120 181 R HA -0.167 4.173 4.340 0.000 0.000 0.234 181 R C 1.722 177.981 176.300 -0.067 0.000 1.123 181 R CA 1.854 57.941 56.100 -0.022 0.000 0.975 181 R CB -0.459 29.835 30.300 -0.010 0.000 0.866 181 R HN 0.498 nan 8.270 nan 0.000 0.446 182 D N 0.249 120.574 120.400 -0.125 0.000 2.277 182 D HA -0.081 4.560 4.640 0.000 0.000 0.208 182 D C 1.754 177.912 176.300 -0.237 0.000 0.962 182 D CA 0.627 54.524 54.000 -0.171 0.000 0.865 182 D CB 0.064 40.745 40.800 -0.199 0.000 0.939 182 D HN 0.174 nan 8.370 nan 0.000 0.510 183 Q N 0.219 119.819 119.800 -0.334 0.000 2.378 183 Q HA 0.057 4.397 4.340 0.000 0.000 0.205 183 Q C 0.926 176.832 176.000 -0.158 0.000 0.954 183 Q CA 0.139 55.745 55.803 -0.328 0.000 0.901 183 Q CB 0.220 28.668 28.738 -0.484 0.000 0.981 183 Q HN 0.180 nan 8.270 nan 0.000 0.483 187 S N 1.519 117.197 115.700 -0.037 0.000 2.667 187 S HA 0.403 4.873 4.470 0.000 0.000 0.304 187 S C 0.303 174.892 174.600 -0.019 0.000 1.135 187 S CA -0.437 57.744 58.200 -0.033 0.000 1.125 187 S CB 0.744 63.917 63.200 -0.045 0.000 0.996 187 S HN 0.253 nan 8.310 nan 0.000 0.474 188 D N 3.665 124.056 120.400 -0.015 0.000 2.133 188 D HA -0.155 4.485 4.640 0.000 0.000 0.195 188 D C 1.744 178.029 176.300 -0.025 0.000 0.997 188 D CA 1.117 55.111 54.000 -0.011 0.000 0.840 188 D CB 0.148 40.942 40.800 -0.010 0.000 0.947 188 D HN 0.643 nan 8.370 nan 0.000 0.452 189 K N 0.482 120.862 120.400 -0.032 0.000 2.002 189 K HA -0.174 4.146 4.320 0.000 0.000 0.209 189 K C 2.263 178.827 176.600 -0.060 0.000 1.048 189 K CA 0.690 56.951 56.287 -0.043 0.000 0.930 189 K CB -0.241 32.237 32.500 -0.038 0.000 0.714 189 K HN -0.013 nan 8.250 nan 0.000 0.438 190 L N 1.985 123.175 121.223 -0.054 0.000 1.970 190 L HA -0.193 4.147 4.340 0.000 0.000 0.212 190 L C 2.552 179.362 176.870 -0.101 0.000 1.071 190 L CA 1.892 56.691 54.840 -0.068 0.000 0.751 190 L CB -0.869 41.161 42.059 -0.048 0.000 0.889 190 L HN 0.204 nan 8.230 nan 0.000 0.432 191 R N -0.911 119.552 120.500 -0.061 0.000 2.112 191 R HA -0.233 4.107 4.340 0.000 0.000 0.242 191 R C 2.539 178.721 176.300 -0.197 0.000 1.137 191 R CA 2.060 58.122 56.100 -0.062 0.000 0.944 191 R CB -0.750 29.597 30.300 0.078 0.000 0.857 191 R HN 0.554 nan 8.270 nan 0.000 0.435 192 S N -0.253 115.372 115.700 -0.125 0.000 2.383 192 S HA -0.219 4.251 4.470 0.000 0.000 0.229 192 S C 1.805 176.273 174.600 -0.219 0.000 1.030 192 S CA 1.835 59.947 58.200 -0.146 0.000 1.002 192 S CB -0.213 62.935 63.200 -0.087 0.000 0.829 192 S HN 0.531 nan 8.310 nan 0.000 0.467 193 E N 0.242 120.319 120.200 -0.204 0.000 2.028 193 E HA -0.077 4.273 4.350 0.000 0.000 0.191 193 E C 2.146 178.556 176.600 -0.317 0.000 0.988 193 E CA 1.413 57.686 56.400 -0.211 0.000 0.799 193 E CB -0.236 29.374 29.700 -0.150 0.000 0.755 193 E HN 0.514 nan 8.360 nan 0.000 0.447 194 L N 0.435 121.421 121.223 -0.396 0.000 1.990 194 L HA -0.278 4.062 4.340 0.000 0.000 0.213 194 L C 2.627 179.032 176.870 -0.777 0.000 1.072 194 L CA 1.358 55.881 54.840 -0.528 0.000 0.755 194 L CB -0.620 41.082 42.059 -0.596 0.000 0.889 194 L HN 0.222 nan 8.230 nan 0.000 0.432 195 A N -0.036 122.127 122.820 -1.095 0.000 1.948 195 A HA -0.262 4.058 4.320 0.000 0.000 0.220 195 A C 2.525 179.786 177.584 -0.538 0.000 1.177 195 A CA 1.930 53.338 52.037 -1.049 0.000 0.636 195 A CB -0.839 17.715 19.000 -0.743 0.000 0.815 195 A HN 0.465 nan 8.150 nan 0.000 0.449 196 A N 0.462 123.024 122.820 -0.430 0.000 1.986 196 A HA -0.259 4.061 4.320 0.000 0.000 0.220 196 A C 1.764 179.138 177.584 -0.349 0.000 1.171 196 A CA 1.725 53.577 52.037 -0.309 0.000 0.640 196 A CB -0.968 17.890 19.000 -0.238 0.000 0.811 196 A HN 0.799 nan 8.150 nan 0.000 0.451 197 N N -1.880 116.504 118.700 -0.527 0.000 2.512 197 N HA -0.067 4.673 4.740 0.000 0.000 0.183 197 N C -0.593 174.494 175.510 -0.706 0.000 1.073 197 N CA 0.647 53.322 53.050 -0.625 0.000 0.911 197 N CB -0.012 37.970 38.487 -0.841 0.000 0.964 197 N HN 0.630 nan 8.380 nan 0.000 0.447 198 Y N 0.055 120.142 120.300 -0.354 0.000 2.553 198 Y HA 0.303 4.853 4.550 0.000 0.000 0.369 198 Y C -1.796 173.625 175.900 -0.799 0.000 0.964 198 Y CA -2.402 55.203 58.100 -0.824 0.000 1.156 198 Y CB 0.597 38.640 38.460 -0.696 0.000 1.218 198 Y HN 0.020 nan 8.280 nan 0.000 0.630 199 P HA -0.165 nan 4.420 nan 0.000 0.225 199 P C 1.323 178.553 177.300 -0.118 0.000 1.156 199 P CA 1.048 64.038 63.100 -0.184 0.000 0.787 199 P CB -0.087 31.570 31.700 -0.072 0.000 0.802 200 F N -0.579 119.428 119.950 0.095 0.000 2.583 200 F HA 0.117 4.644 4.527 0.000 0.000 0.297 200 F C 0.985 176.848 175.800 0.105 0.000 1.131 200 F CA -0.592 57.464 58.000 0.093 0.000 1.467 200 F CB -1.711 37.351 39.000 0.104 0.000 1.097 200 F HN -0.249 nan 8.300 nan 0.000 0.586 201 I N 1.544 122.037 120.570 -0.127 0.000 2.519 201 I HA 0.079 4.249 4.170 0.000 0.000 0.287 201 I C 0.022 176.183 176.117 0.073 0.000 1.047 201 I CA -0.441 60.879 61.300 0.033 0.000 1.381 201 I CB 0.581 38.519 38.000 -0.102 0.000 1.417 201 I HN -0.036 nan 8.210 nan 0.000 0.540 202 D N 7.872 128.346 120.400 0.123 0.000 2.274 202 D HA 0.211 4.851 4.640 0.000 0.000 0.239 202 D C -1.760 174.608 176.300 0.113 0.000 1.104 202 D CA -2.011 52.048 54.000 0.098 0.000 0.840 202 D CB 1.821 42.674 40.800 0.088 0.000 1.100 202 D HN 0.262 nan 8.370 nan 0.000 0.477 203 P HA 0.098 nan 4.420 nan 0.000 0.258 203 P C -0.286 177.055 177.300 0.068 0.000 1.319 203 P CA 0.341 63.506 63.100 0.108 0.000 0.785 203 P CB 0.526 32.276 31.700 0.082 0.000 1.252 204 D N -0.612 119.815 120.400 0.046 0.000 2.562 204 D HA 0.141 4.782 4.640 0.000 0.000 0.246 204 D C 0.093 176.379 176.300 -0.025 0.000 1.347 204 D CA 0.006 54.008 54.000 0.005 0.000 0.800 204 D CB 1.062 41.863 40.800 0.002 0.000 1.111 204 D HN 0.253 nan 8.370 nan 0.000 0.508 205 K N 1.134 121.528 120.400 -0.011 0.000 2.324 205 K HA 0.382 4.702 4.320 0.000 0.000 0.253 205 K C 0.221 176.764 176.600 -0.095 0.000 0.932 205 K CA -0.611 55.645 56.287 -0.052 0.000 0.799 205 K CB 2.826 35.325 32.500 -0.003 0.000 1.154 205 K HN -0.244 nan 8.250 nan 0.000 0.425 209 L N 7.411 128.668 121.223 0.058 0.000 2.397 209 L HA 0.569 4.910 4.340 0.000 0.000 0.271 209 L C -0.541 176.337 176.870 0.015 0.000 1.148 209 L CA 0.449 55.317 54.840 0.046 0.000 0.825 209 L CB 1.318 43.376 42.059 -0.002 0.000 1.117 209 L HN 0.265 nan 8.230 nan 0.000 0.456 210 V N 3.054 122.981 119.914 0.021 0.000 2.769 210 V HA 0.786 4.906 4.120 0.000 0.000 0.312 210 V C -0.222 175.856 176.094 -0.027 0.000 1.061 210 V CA -0.291 61.931 62.300 -0.130 0.000 0.931 210 V CB 2.048 33.618 31.823 -0.422 0.000 1.010 210 V HN 0.938 nan 8.190 nan 0.000 0.433 211 T N 0.377 114.888 114.554 -0.071 0.000 2.956 211 T HA 0.862 5.212 4.350 0.000 0.000 0.312 211 T C -0.260 174.447 174.700 0.012 0.000 1.151 211 T CA -0.043 62.122 62.100 0.109 0.000 1.024 211 T CB 1.909 70.896 68.868 0.198 0.000 1.140 211 T HN 1.140 nan 8.240 nan 0.000 0.473 212 G N 0.670 109.561 108.800 0.152 0.000 3.135 212 G HA2 0.672 4.632 3.960 0.000 0.000 0.278 212 G HA3 0.672 4.632 3.960 0.000 0.000 0.278 212 G C -1.077 173.933 174.900 0.183 0.000 1.302 212 G CA -0.856 44.292 45.100 0.080 0.000 0.880 212 G HN 0.899 nan 8.290 nan 0.000 0.574 213 H N -0.658 118.504 119.070 0.153 0.000 3.047 213 H HA 0.414 4.970 4.556 0.000 0.000 0.253 213 H C 0.097 175.529 175.328 0.173 0.000 1.587 213 H CA -0.923 55.206 56.048 0.136 0.000 1.652 213 H CB 1.022 30.851 29.762 0.111 0.000 1.618 213 H HN 0.107 nan 8.280 nan 0.000 0.956 214 R N 2.043 122.710 120.500 0.278 0.000 2.357 214 R HA 0.075 4.415 4.340 0.000 0.000 0.330 214 R C -0.394 176.056 176.300 0.250 0.000 1.102 214 R CA -0.161 56.065 56.100 0.210 0.000 0.974 214 R CB 0.141 30.511 30.300 0.116 0.000 1.002 214 R HN 0.210 nan 8.270 nan 0.000 0.463 215 R N 3.670 124.348 120.500 0.296 0.000 2.891 215 R HA 0.008 4.348 4.340 0.000 0.000 0.248 215 R C -0.005 176.384 176.300 0.148 0.000 1.439 215 R CA -0.016 56.256 56.100 0.287 0.000 1.288 215 R CB -0.172 30.402 30.300 0.458 0.000 1.212 215 R HN 0.746 nan 8.270 nan 0.000 0.605 216 E N -0.164 120.108 120.200 0.119 0.000 2.548 216 E HA 0.096 4.446 4.350 0.000 0.000 0.206 216 E C -0.646 175.981 176.600 0.044 0.000 1.005 216 E CA -0.449 55.997 56.400 0.077 0.000 0.951 216 E CB 0.663 30.421 29.700 0.096 0.000 1.035 216 E HN 0.329 nan 8.360 nan 0.000 0.470 217 S N 0.376 116.095 115.700 0.031 0.000 2.592 217 S HA 0.302 4.772 4.470 0.000 0.000 0.275 217 S C -1.024 173.580 174.600 0.006 0.000 1.169 217 S CA -0.850 57.371 58.200 0.035 0.000 0.958 217 S CB 0.380 63.611 63.200 0.052 0.000 1.095 217 S HN 0.202 nan 8.310 nan 0.000 0.471 218 F N 3.865 123.720 119.950 -0.158 0.000 2.679 218 F HA 0.493 5.020 4.527 0.000 0.000 0.351 218 F C 1.109 176.881 175.800 -0.048 0.000 1.279 218 F CA -0.181 57.697 58.000 -0.203 0.000 1.227 218 F CB -0.575 38.320 39.000 -0.175 0.000 1.623 218 F HN 0.919 nan 8.300 nan 0.000 0.666 219 G N 3.058 111.763 108.800 -0.159 0.000 2.653 219 G HA2 0.027 3.987 3.960 0.000 0.000 0.265 219 G HA3 0.027 3.987 3.960 0.000 0.000 0.265 219 G C 0.849 175.634 174.900 -0.192 0.000 1.237 219 G CA -0.613 44.432 45.100 -0.092 0.000 0.946 219 G HN 0.626 nan 8.290 nan 0.000 0.522 220 R N -0.871 119.580 120.500 -0.082 0.000 2.193 220 R HA 0.024 4.364 4.340 0.000 0.000 0.213 220 R C 2.410 178.670 176.300 -0.067 0.000 1.055 220 R CA 1.287 57.340 56.100 -0.077 0.000 0.995 220 R CB -0.426 29.858 30.300 -0.026 0.000 0.893 220 R HN 0.577 nan 8.270 nan 0.000 0.459 221 G N 0.221 109.000 108.800 -0.034 0.000 2.424 221 G HA2 -0.278 3.682 3.960 0.000 0.000 0.214 221 G HA3 -0.278 3.682 3.960 0.000 0.000 0.214 221 G C 1.101 176.008 174.900 0.012 0.000 1.202 221 G CA 0.297 45.393 45.100 -0.007 0.000 0.793 221 G HN 0.332 nan 8.290 nan 0.000 0.534 222 F N 1.899 121.759 119.950 -0.150 0.000 2.115 222 F HA -0.151 4.376 4.527 0.000 0.000 0.300 222 F C 2.428 178.116 175.800 -0.187 0.000 1.092 222 F CA 2.104 60.018 58.000 -0.144 0.000 1.245 222 F CB -0.358 38.543 39.000 -0.165 0.000 0.995 222 F HN 0.371 nan 8.300 nan 0.000 0.481 223 E N 0.132 120.312 120.200 -0.033 0.000 2.021 223 E HA -0.291 4.059 4.350 0.000 0.000 0.200 223 E C 2.268 179.022 176.600 0.256 0.000 1.015 223 E CA 1.815 58.221 56.400 0.010 0.000 0.824 223 E CB -0.488 29.125 29.700 -0.145 0.000 0.762 223 E HN 0.560 nan 8.360 nan 0.000 0.454 224 E N -0.275 119.990 120.200 0.109 0.000 2.114 224 E HA -0.248 4.102 4.350 0.000 0.000 0.199 224 E C 2.115 178.789 176.600 0.123 0.000 1.008 224 E CA 1.376 57.822 56.400 0.078 0.000 0.810 224 E CB -0.164 29.520 29.700 -0.027 0.000 0.739 224 E HN 0.296 nan 8.360 nan 0.000 0.456 225 I N 0.634 121.224 120.570 0.034 0.000 2.151 225 I HA -0.349 3.821 4.170 0.000 0.000 0.243 225 I C 2.449 178.573 176.117 0.011 0.000 1.080 225 I CA 1.132 62.406 61.300 -0.044 0.000 1.339 225 I CB -0.758 37.114 38.000 -0.214 0.000 1.039 225 I HN 0.255 nan 8.210 nan 0.000 0.409 226 C N -0.496 118.854 119.300 0.084 0.000 2.413 226 C HA -0.195 4.265 4.460 0.000 0.000 0.277 226 C C 2.703 177.739 174.990 0.078 0.000 1.265 226 C CA 0.789 59.876 59.018 0.115 0.000 1.752 226 C CB -1.698 26.183 27.740 0.234 0.000 1.998 226 C HN 0.525 nan 8.230 nan 0.000 0.489 227 H N 1.258 120.374 119.070 0.076 0.000 2.321 227 H HA 0.009 4.565 4.556 0.000 0.000 0.300 227 H C 2.450 177.802 175.328 0.041 0.000 1.087 227 H CA 1.959 58.044 56.048 0.061 0.000 1.319 227 H CB -0.629 29.165 29.762 0.053 0.000 1.379 227 H HN 0.438 nan 8.280 nan 0.000 0.501 228 A N 1.025 123.940 122.820 0.158 0.000 1.903 228 A HA -0.214 4.106 4.320 0.000 0.000 0.219 228 A C 2.370 179.994 177.584 0.067 0.000 1.191 228 A CA 1.897 53.985 52.037 0.085 0.000 0.638 228 A CB -1.020 18.005 19.000 0.042 0.000 0.823 228 A HN 0.349 nan 8.150 nan 0.000 0.451 229 L N -1.089 120.165 121.223 0.052 0.000 1.994 229 L HA -0.214 4.126 4.340 0.000 0.000 0.208 229 L C 3.135 180.041 176.870 0.060 0.000 1.071 229 L CA 1.277 56.145 54.840 0.047 0.000 0.745 229 L CB -0.775 41.307 42.059 0.038 0.000 0.892 229 L HN 0.448 nan 8.230 nan 0.000 0.431 230 A N -0.252 122.600 122.820 0.053 0.000 1.933 230 A HA -0.227 4.093 4.320 0.000 0.000 0.218 230 A C 1.976 179.588 177.584 0.046 0.000 1.175 230 A CA 1.930 53.992 52.037 0.042 0.000 0.628 230 A CB -0.519 18.488 19.000 0.010 0.000 0.814 230 A HN 0.417 nan 8.150 nan 0.000 0.444 231 D N -0.017 120.418 120.400 0.059 0.000 2.097 231 D HA -0.112 4.528 4.640 0.000 0.000 0.197 231 D C 1.971 178.304 176.300 0.054 0.000 0.984 231 D CA 1.372 55.403 54.000 0.053 0.000 0.826 231 D CB -0.263 40.577 40.800 0.067 0.000 0.973 231 D HN 0.515 nan 8.370 nan 0.000 0.460 232 I N 1.567 122.189 120.570 0.088 0.000 2.142 232 I HA -0.257 3.913 4.170 0.000 0.000 0.240 232 I C 2.671 178.874 176.117 0.143 0.000 1.078 232 I CA 1.055 62.446 61.300 0.151 0.000 1.343 232 I CB -0.298 37.786 38.000 0.140 0.000 1.046 232 I HN -0.092 nan 8.210 nan 0.000 0.405 233 A N 0.824 123.702 122.820 0.096 0.000 1.940 233 A HA -0.243 4.077 4.320 0.000 0.000 0.219 233 A C 2.340 179.955 177.584 0.051 0.000 1.176 233 A CA 2.520 54.606 52.037 0.081 0.000 0.631 233 A CB -1.260 17.783 19.000 0.072 0.000 0.814 233 A HN 0.564 nan 8.150 nan 0.000 0.446 234 T N -3.820 110.750 114.554 0.028 0.000 3.118 234 T HA 0.012 4.362 4.350 0.000 0.000 0.260 234 T C 1.268 175.932 174.700 -0.060 0.000 1.139 234 T CA 1.579 63.676 62.100 -0.005 0.000 1.085 234 T CB -0.319 68.546 68.868 -0.005 0.000 0.934 234 T HN 0.384 nan 8.240 nan 0.000 0.518 235 T N 0.123 114.605 114.554 -0.120 0.000 2.990 235 T HA 0.138 4.488 4.350 0.000 0.000 0.250 235 T C 0.168 174.544 174.700 -0.540 0.000 1.041 235 T CA -0.024 61.877 62.100 -0.332 0.000 1.010 235 T CB 0.127 68.723 68.868 -0.453 0.000 1.003 235 T HN 0.508 nan 8.240 nan 0.000 0.499 236 H N 2.101 121.162 119.070 -0.014 0.000 2.448 236 H HA 0.309 4.866 4.556 0.000 0.000 0.237 236 H C 0.313 175.618 175.328 -0.037 0.000 1.391 236 H CA -0.517 55.508 56.048 -0.037 0.000 1.477 236 H CB 0.814 30.544 29.762 -0.053 0.000 1.520 236 H HN 0.064 nan 8.280 nan 0.000 0.502 237 Q N 0.899 120.721 119.800 0.036 0.000 2.508 237 Q HA -0.088 4.253 4.340 0.000 0.000 0.214 237 Q C 1.043 177.050 176.000 0.012 0.000 0.979 237 Q CA 0.669 56.487 55.803 0.025 0.000 0.911 237 Q CB 0.034 28.778 28.738 0.010 0.000 0.969 237 Q HN 0.686 nan 8.270 nan 0.000 0.504 238 D N -0.010 120.390 120.400 -0.000 0.000 2.349 238 D HA 0.005 4.645 4.640 0.000 0.000 0.224 238 D C 0.734 176.972 176.300 -0.103 0.000 1.029 238 D CA -0.085 53.881 54.000 -0.057 0.000 0.879 238 D CB -0.183 40.565 40.800 -0.088 0.000 0.906 238 D HN 0.288 nan 8.370 nan 0.000 0.528 239 I N -3.405 117.131 120.570 -0.057 0.000 2.934 239 I HA 0.540 4.710 4.170 0.000 0.000 0.306 239 I C -1.191 174.935 176.117 0.016 0.000 1.110 239 I CA -1.288 59.969 61.300 -0.070 0.000 1.019 239 I CB 2.388 40.320 38.000 -0.114 0.000 1.227 239 I HN -0.184 nan 8.210 nan 0.000 0.434 240 Q N 3.700 123.527 119.800 0.045 0.000 2.347 240 Q HA 0.695 5.035 4.340 0.000 0.000 0.271 240 Q C -1.892 174.178 176.000 0.117 0.000 1.064 240 Q CA -0.693 55.168 55.803 0.096 0.000 0.800 240 Q CB 2.193 31.009 28.738 0.130 0.000 1.304 240 Q HN 0.813 nan 8.270 nan 0.000 0.438 241 I N 3.553 124.194 120.570 0.117 0.000 2.354 241 I HA 0.427 4.597 4.170 0.000 0.000 0.292 241 I C -0.681 175.522 176.117 0.143 0.000 0.989 241 I CA -1.065 60.306 61.300 0.118 0.000 1.188 241 I CB 1.736 39.791 38.000 0.092 0.000 1.342 241 I HN 0.348 nan 8.210 nan 0.000 0.457 242 V N 6.776 126.790 119.914 0.166 0.000 2.495 242 V HA 0.306 4.426 4.120 0.000 0.000 0.298 242 V C -1.083 175.164 176.094 0.255 0.000 1.031 242 V CA -0.665 61.755 62.300 0.200 0.000 0.871 242 V CB 1.961 33.939 31.823 0.259 0.000 0.988 242 V HN 0.507 nan 8.190 nan 0.000 0.432 243 Y N 7.978 128.323 120.300 0.075 0.000 2.681 243 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 243 Y C -2.616 173.352 175.900 0.112 0.000 1.029 243 Y CA -3.473 54.681 58.100 0.091 0.000 1.279 243 Y CB 2.080 40.577 38.460 0.062 0.000 1.096 243 Y HN 0.474 nan 8.280 nan 0.000 0.580 244 P HA 0.090 nan 4.420 nan 0.000 0.263 244 P C -0.308 177.031 177.300 0.065 0.000 1.601 244 P CA 0.548 63.761 63.100 0.187 0.000 1.161 244 P CB 1.255 33.139 31.700 0.306 0.000 1.730 245 V N 4.021 123.775 119.914 -0.267 0.000 2.994 245 V HA 0.475 4.595 4.120 0.000 0.000 0.318 245 V C -0.897 175.158 176.094 -0.065 0.000 1.085 245 V CA -1.033 61.079 62.300 -0.313 0.000 0.998 245 V CB 2.044 33.252 31.823 -1.025 0.000 1.063 245 V HN 0.498 nan 8.190 nan 0.000 0.447 246 H N 4.114 123.158 119.070 -0.043 0.000 2.551 246 H HA 0.661 5.217 4.556 0.000 0.000 0.321 246 H C -0.942 174.396 175.328 0.016 0.000 1.028 246 H CA -0.376 55.669 56.048 -0.004 0.000 1.215 246 H CB 0.918 30.695 29.762 0.024 0.000 1.414 246 H HN 0.650 nan 8.280 nan 0.000 0.480 247 L N 3.750 124.714 121.223 -0.432 0.000 2.298 247 L HA 0.515 4.855 4.340 0.000 0.000 0.268 247 L C -0.097 176.526 176.870 -0.412 0.000 1.010 247 L CA -1.188 53.469 54.840 -0.305 0.000 0.812 247 L CB 1.677 43.641 42.059 -0.158 0.000 1.331 247 L HN 0.613 nan 8.230 nan 0.000 0.450 248 N N -1.235 117.340 118.700 -0.208 0.000 2.571 248 N HA 0.412 5.152 4.740 0.000 0.000 0.273 248 N C -2.214 173.235 175.510 -0.101 0.000 1.340 248 N CA -1.607 51.358 53.050 -0.141 0.000 0.789 248 N CB 2.188 40.637 38.487 -0.064 0.000 1.514 248 N HN 0.041 nan 8.380 nan 0.000 0.499 249 P HA -0.183 nan 4.420 nan 0.000 0.214 249 P C 0.321 177.574 177.300 -0.078 0.000 1.164 249 P CA 2.016 65.076 63.100 -0.065 0.000 0.942 249 P CB 0.158 31.832 31.700 -0.043 0.000 0.791 250 N N -1.538 117.120 118.700 -0.069 0.000 2.244 250 N HA -0.091 4.649 4.740 0.000 0.000 0.183 250 N C 1.341 176.775 175.510 -0.127 0.000 1.016 250 N CA 0.871 53.871 53.050 -0.084 0.000 0.866 250 N CB -0.826 37.631 38.487 -0.051 0.000 0.980 250 N HN 0.021 nan 8.380 nan 0.000 0.430 251 V N 0.263 120.109 119.914 -0.114 0.000 3.406 251 V HA 0.078 4.198 4.120 0.000 0.000 0.263 251 V C 2.101 178.096 176.094 -0.165 0.000 1.172 251 V CA 0.719 62.934 62.300 -0.143 0.000 1.140 251 V CB -0.258 31.498 31.823 -0.113 0.000 0.784 251 V HN 0.222 nan 8.190 nan 0.000 0.467 252 R N 0.650 121.066 120.500 -0.140 0.000 2.051 252 R HA -0.063 4.277 4.340 0.000 0.000 0.225 252 R C 2.303 178.524 176.300 -0.132 0.000 1.155 252 R CA 1.434 57.464 56.100 -0.117 0.000 0.945 252 R CB -0.317 29.923 30.300 -0.100 0.000 0.840 252 R HN 0.554 nan 8.270 nan 0.000 0.432 253 E N 0.259 120.371 120.200 -0.146 0.000 2.114 253 E HA -0.182 4.168 4.350 0.000 0.000 0.199 253 E C -0.849 175.618 176.600 -0.223 0.000 1.008 253 E CA 1.535 57.844 56.400 -0.151 0.000 0.810 253 E CB -0.754 28.862 29.700 -0.139 0.000 0.739 253 E HN 0.364 nan 8.360 nan 0.000 0.456 254 P HA -0.095 nan 4.420 nan 0.000 0.216 254 P C 1.669 178.704 177.300 -0.442 0.000 1.153 254 P CA 1.057 63.721 63.100 -0.727 0.000 0.844 254 P CB 0.057 30.809 31.700 -1.581 0.000 0.787 255 V N 2.778 122.592 119.914 -0.167 0.000 2.216 255 V HA -0.235 3.885 4.120 0.000 0.000 0.243 255 V C 2.436 178.597 176.094 0.111 0.000 1.044 255 V CA 2.546 64.955 62.300 0.182 0.000 0.995 255 V CB -2.074 29.901 31.823 0.253 0.000 0.633 255 V HN 0.266 nan 8.190 nan 0.000 0.446 256 N N 0.663 119.387 118.700 0.040 0.000 2.635 256 N HA -0.211 4.529 4.740 0.000 0.000 0.191 256 N C 1.796 177.311 175.510 0.009 0.000 1.155 256 N CA 0.561 53.627 53.050 0.027 0.000 0.927 256 N CB -0.321 38.166 38.487 0.001 0.000 0.976 256 N HN 0.438 nan 8.380 nan 0.000 0.448 257 R N 0.570 121.063 120.500 -0.013 0.000 2.236 257 R HA 0.100 4.440 4.340 0.000 0.000 0.208 257 R C 1.263 177.566 176.300 0.005 0.000 1.036 257 R CA 0.564 56.651 56.100 -0.022 0.000 1.001 257 R CB 0.143 30.399 30.300 -0.073 0.000 0.896 257 R HN 0.385 nan 8.270 nan 0.000 0.464 258 I N -0.903 119.676 120.570 0.016 0.000 3.345 258 I HA -0.070 4.100 4.170 0.000 0.000 0.258 258 I C 1.670 177.783 176.117 -0.006 0.000 1.134 258 I CA 0.141 61.419 61.300 -0.037 0.000 1.457 258 I CB -0.087 37.840 38.000 -0.123 0.000 1.425 258 I HN -0.003 nan 8.210 nan 0.000 0.461 259 L N 1.239 122.484 121.223 0.037 0.000 2.156 259 L HA 0.046 4.387 4.340 0.000 0.000 0.208 259 L C 2.670 179.582 176.870 0.069 0.000 1.095 259 L CA 1.260 56.136 54.840 0.059 0.000 0.770 259 L CB -1.222 40.891 42.059 0.090 0.000 0.914 259 L HN 0.340 nan 8.230 nan 0.000 0.439 260 G N -0.062 108.773 108.800 0.058 0.000 2.728 260 G HA2 -0.417 3.543 3.960 0.000 0.000 0.224 260 G HA3 -0.417 3.543 3.960 0.000 0.000 0.224 260 G C 1.589 176.527 174.900 0.063 0.000 1.139 260 G CA 1.639 46.767 45.100 0.046 0.000 0.761 260 G HN 0.455 nan 8.290 nan 0.000 0.621 261 H N 0.235 119.306 119.070 0.002 0.000 2.470 261 H HA 0.126 4.682 4.556 0.000 0.000 0.289 261 H C 0.827 176.160 175.328 0.009 0.000 1.033 261 H CA 0.596 56.646 56.048 0.004 0.000 1.331 261 H CB -0.329 29.434 29.762 0.002 0.000 1.414 261 H HN 0.119 nan 8.280 nan 0.000 0.545 262 V N 4.487 124.527 119.914 0.210 0.000 2.485 262 V HA -0.060 4.060 4.120 0.000 0.000 0.287 262 V C 1.568 177.718 176.094 0.093 0.000 1.022 262 V CA 0.391 62.782 62.300 0.152 0.000 1.067 262 V CB 1.100 32.980 31.823 0.096 0.000 0.967 262 V HN 0.484 nan 8.190 nan 0.000 0.479 263 K N 3.935 124.386 120.400 0.085 0.000 2.044 263 K HA -0.090 4.230 4.320 0.000 0.000 0.204 263 K C 1.206 177.844 176.600 0.063 0.000 1.049 263 K CA 1.565 57.885 56.287 0.055 0.000 0.945 263 K CB -0.270 32.259 32.500 0.049 0.000 0.724 263 K HN 0.493 nan 8.250 nan 0.000 0.440 264 N N 0.766 119.509 118.700 0.071 0.000 2.659 264 N HA -0.046 4.694 4.740 0.000 0.000 0.194 264 N C -0.854 174.705 175.510 0.083 0.000 1.140 264 N CA 0.595 53.691 53.050 0.077 0.000 0.936 264 N CB 0.057 38.587 38.487 0.071 0.000 0.970 264 N HN 0.029 nan 8.380 nan 0.000 0.449 265 V N 1.023 120.980 119.914 0.072 0.000 2.448 265 V HA 0.429 4.549 4.120 0.000 0.000 0.295 265 V C -0.494 175.619 176.094 0.032 0.000 1.025 265 V CA -0.858 61.484 62.300 0.070 0.000 0.859 265 V CB 1.725 33.595 31.823 0.079 0.000 0.988 265 V HN -0.108 nan 8.190 nan 0.000 0.431 266 I N 5.920 126.494 120.570 0.006 0.000 2.466 266 I HA 0.514 4.684 4.170 0.000 0.000 0.289 266 I C -0.820 175.241 176.117 -0.094 0.000 1.026 266 I CA -0.344 60.877 61.300 -0.131 0.000 1.078 266 I CB 1.836 39.602 38.000 -0.389 0.000 1.249 266 I HN 0.334 nan 8.210 nan 0.000 0.429 267 L N 7.248 128.411 121.223 -0.100 0.000 2.324 267 L HA 0.565 4.905 4.340 0.000 0.000 0.274 267 L C 0.227 177.034 176.870 -0.107 0.000 1.012 267 L CA -0.150 54.648 54.840 -0.070 0.000 0.859 267 L CB 0.572 42.599 42.059 -0.054 0.000 1.224 267 L HN 0.529 nan 8.230 nan 0.000 0.429 268 I N -2.190 118.338 120.570 -0.070 0.000 3.783 268 I HA 0.564 4.734 4.170 0.000 0.000 0.272 268 I C -0.317 175.810 176.117 0.017 0.000 1.329 268 I CA -0.709 60.586 61.300 -0.008 0.000 0.887 268 I CB 1.011 39.079 38.000 0.113 0.000 1.596 268 I HN 0.310 nan 8.210 nan 0.000 0.712 269 D N 1.470 121.912 120.400 0.070 0.000 2.217 269 D HA 0.381 5.021 4.640 0.000 0.000 0.248 269 D C -2.429 173.939 176.300 0.113 0.000 1.008 269 D CA -0.984 53.058 54.000 0.071 0.000 0.914 269 D CB 1.528 42.370 40.800 0.070 0.000 1.182 269 D HN 0.381 nan 8.370 nan 0.000 0.451 270 P HA -0.108 nan 4.420 nan 0.000 0.266 270 P C -0.319 177.046 177.300 0.109 0.000 1.180 270 P CA 0.188 63.339 63.100 0.085 0.000 0.765 270 P CB 0.863 32.591 31.700 0.047 0.000 0.806 271 Q N 1.134 121.000 119.800 0.111 0.000 2.286 271 Q HA 0.367 4.707 4.340 0.000 0.000 0.250 271 Q C 0.176 176.256 176.000 0.134 0.000 1.021 271 Q CA -0.694 55.223 55.803 0.190 0.000 0.930 271 Q CB 1.015 29.982 28.738 0.383 0.000 1.266 271 Q HN 0.455 nan 8.270 nan 0.000 0.491 272 E N 0.195 120.511 120.200 0.193 0.000 2.277 272 E HA 0.057 4.407 4.350 0.000 0.000 0.274 272 E C 0.169 176.946 176.600 0.294 0.000 1.022 272 E CA -0.319 56.199 56.400 0.195 0.000 0.853 272 E CB 0.757 30.557 29.700 0.166 0.000 1.086 272 E HN 0.458 nan 8.360 nan 0.000 0.397 273 Y N 2.563 122.960 120.300 0.163 0.000 2.029 273 Y HA -0.347 4.203 4.550 0.000 0.000 0.269 273 Y C 1.926 178.005 175.900 0.299 0.000 1.201 273 Y CA 2.080 60.319 58.100 0.232 0.000 1.115 273 Y CB -0.397 38.178 38.460 0.192 0.000 0.945 273 Y HN 0.610 nan 8.280 nan 0.000 0.497 274 L N 0.450 121.775 121.223 0.170 0.000 1.990 274 L HA -0.149 4.191 4.340 0.000 0.000 0.213 274 L C -0.739 176.215 176.870 0.140 0.000 1.072 274 L CA 2.389 57.271 54.840 0.070 0.000 0.755 274 L CB -1.782 40.349 42.059 0.121 0.000 0.889 274 L HN 0.127 nan 8.230 nan 0.000 0.432 275 P HA -0.143 nan 4.420 nan 0.000 0.219 275 P C 1.568 179.154 177.300 0.477 0.000 1.150 275 P CA 1.048 64.362 63.100 0.356 0.000 0.814 275 P CB -0.157 31.742 31.700 0.332 0.000 0.787 276 F N 0.375 120.456 119.950 0.219 0.000 2.102 276 F HA -0.174 4.353 4.527 0.000 0.000 0.298 276 F C 1.999 177.849 175.800 0.084 0.000 1.105 276 F CA 1.291 59.389 58.000 0.163 0.000 1.239 276 F CB -0.938 38.157 39.000 0.158 0.000 0.991 276 F HN -0.314 nan 8.300 nan 0.000 0.474 277 V N -1.015 118.907 119.914 0.015 0.000 2.469 277 V HA -0.323 3.797 4.120 0.000 0.000 0.251 277 V C 2.022 178.077 176.094 -0.066 0.000 1.064 277 V CA 1.948 64.172 62.300 -0.127 0.000 1.066 277 V CB -1.132 30.570 31.823 -0.202 0.000 0.667 277 V HN 0.654 nan 8.190 nan 0.000 0.461 278 W N 0.194 121.446 121.300 -0.080 0.000 2.388 278 W HA 0.038 4.698 4.660 0.000 0.000 0.294 278 W C 1.202 177.674 176.519 -0.079 0.000 1.212 278 W CA 0.709 58.029 57.345 -0.042 0.000 1.271 278 W CB -0.004 29.473 29.460 0.029 0.000 1.126 278 W HN 0.105 nan 8.180 nan 0.000 0.535 282 H N 0.022 118.786 119.070 -0.511 0.000 2.562 282 H HA 0.476 5.032 4.556 0.000 0.000 0.267 282 H C 0.352 175.528 175.328 -0.253 0.000 0.959 282 H CA 0.829 56.572 56.048 -0.508 0.000 1.204 282 H CB 0.212 29.436 29.762 -0.897 0.000 1.430 282 H HN 0.283 nan 8.280 nan 0.000 0.545 283 A N 0.377 123.053 122.820 -0.241 0.000 2.406 283 A HA 0.060 4.380 4.320 0.000 0.000 0.243 283 A C 0.731 178.283 177.584 -0.055 0.000 1.082 283 A CA -0.070 51.883 52.037 -0.141 0.000 0.786 283 A CB -0.071 18.874 19.000 -0.090 0.000 1.029 283 A HN 0.710 nan 8.150 nan 0.000 0.495 284 W N 1.651 122.862 121.300 -0.149 0.000 2.735 284 W HA 0.495 5.155 4.660 0.000 0.000 0.264 284 W C -0.411 176.147 176.519 0.066 0.000 1.233 284 W CA 0.254 57.563 57.345 -0.060 0.000 1.408 284 W CB 0.267 29.653 29.460 -0.123 0.000 1.038 284 W HN 0.525 nan 8.180 nan 0.000 0.603 285 L N 1.296 122.488 121.223 -0.052 0.000 2.518 285 L HA 0.501 4.841 4.340 0.000 0.000 0.257 285 L C -1.386 175.432 176.870 -0.086 0.000 0.980 285 L CA -1.153 53.552 54.840 -0.226 0.000 0.837 285 L CB 1.645 43.523 42.059 -0.301 0.000 1.410 285 L HN -0.206 nan 8.230 nan 0.000 0.410 286 I N 4.666 125.162 120.570 -0.122 0.000 2.406 286 I HA 0.421 4.591 4.170 0.000 0.000 0.290 286 I C -0.797 175.275 176.117 -0.076 0.000 0.999 286 I CA -0.499 60.754 61.300 -0.079 0.000 1.124 286 I CB 1.666 39.617 38.000 -0.081 0.000 1.289 286 I HN 0.501 nan 8.210 nan 0.000 0.441 287 L N 5.581 126.765 121.223 -0.066 0.000 2.329 287 L HA 0.665 5.005 4.340 0.000 0.000 0.279 287 L C -0.203 176.602 176.870 -0.108 0.000 1.014 287 L CA -0.054 54.734 54.840 -0.087 0.000 0.814 287 L CB 2.194 44.195 42.059 -0.096 0.000 1.257 287 L HN 0.688 nan 8.230 nan 0.000 0.424 288 T N -0.321 114.167 114.554 -0.111 0.000 2.762 288 T HA 0.249 4.599 4.350 0.000 0.000 0.301 288 T C -0.527 174.088 174.700 -0.141 0.000 1.299 288 T CA -0.553 61.476 62.100 -0.119 0.000 1.005 288 T CB 2.230 71.054 68.868 -0.073 0.000 1.377 288 T HN 0.767 nan 8.240 nan 0.000 0.504 289 D N -0.552 119.740 120.400 -0.180 0.000 2.563 289 D HA 0.107 4.747 4.640 0.000 0.000 0.256 289 D C 0.012 176.097 176.300 -0.358 0.000 1.400 289 D CA -0.248 53.626 54.000 -0.210 0.000 0.800 289 D CB 0.369 41.049 40.800 -0.200 0.000 1.145 289 D HN 0.478 nan 8.370 nan 0.000 0.501 290 S N -1.624 113.883 115.700 -0.321 0.000 2.677 290 S HA 0.685 5.155 4.470 0.000 0.000 0.304 290 S C 1.047 175.615 174.600 -0.054 0.000 1.108 290 S CA -0.213 57.792 58.200 -0.324 0.000 0.944 290 S CB 1.640 64.696 63.200 -0.239 0.000 1.127 290 S HN -0.007 nan 8.310 nan 0.000 0.511 291 G N -0.039 108.792 108.800 0.052 0.000 2.510 291 G HA2 0.296 4.257 3.960 0.000 0.000 0.212 291 G HA3 0.296 4.257 3.960 0.000 0.000 0.212 291 G C 1.264 176.168 174.900 0.007 0.000 1.151 291 G CA 0.334 45.446 45.100 0.021 0.000 0.817 291 G HN 0.999 nan 8.290 nan 0.000 0.534 292 G N 1.572 110.398 108.800 0.044 0.000 2.556 292 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 292 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 292 G C 1.717 176.648 174.900 0.052 0.000 1.156 292 G CA 1.241 46.364 45.100 0.039 0.000 0.766 292 G HN 0.366 nan 8.290 nan 0.000 0.583 293 I N 0.910 121.528 120.570 0.080 0.000 2.493 293 I HA -0.098 4.072 4.170 0.000 0.000 0.254 293 I C 2.760 178.907 176.117 0.050 0.000 1.160 293 I CA 1.094 62.451 61.300 0.096 0.000 1.445 293 I CB -0.287 37.780 38.000 0.112 0.000 1.086 293 I HN 0.312 nan 8.210 nan 0.000 0.433 294 Q N -0.061 119.753 119.800 0.023 0.000 2.291 294 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 294 Q C 1.410 177.447 176.000 0.061 0.000 0.976 294 Q CA 1.370 57.191 55.803 0.029 0.000 0.875 294 Q CB -0.139 28.613 28.738 0.023 0.000 0.927 294 Q HN 0.634 nan 8.270 nan 0.000 0.450 295 E N -0.285 119.919 120.200 0.006 0.000 2.481 295 E HA -0.002 4.348 4.350 0.000 0.000 0.198 295 E C 0.761 177.414 176.600 0.088 0.000 1.027 295 E CA 0.127 56.545 56.400 0.031 0.000 0.900 295 E CB 0.496 30.078 29.700 -0.196 0.000 0.993 295 E HN 0.402 nan 8.360 nan 0.000 0.482 296 E N 0.826 121.074 120.200 0.079 0.000 2.307 296 E HA 0.149 4.499 4.350 0.000 0.000 0.192 296 E C 2.058 178.695 176.600 0.060 0.000 0.967 296 E CA 0.460 56.915 56.400 0.092 0.000 1.042 296 E CB -0.132 29.645 29.700 0.129 0.000 1.126 296 E HN 0.084 nan 8.360 nan 0.000 0.484 297 A N 2.693 125.534 122.820 0.035 0.000 1.958 297 A HA -0.150 4.170 4.320 0.000 0.000 0.221 297 A C -0.406 177.161 177.584 -0.029 0.000 1.178 297 A CA 1.701 53.728 52.037 -0.016 0.000 0.642 297 A CB -1.603 17.372 19.000 -0.041 0.000 0.816 297 A HN 0.192 nan 8.150 nan 0.000 0.453 298 P HA -0.028 nan 4.420 nan 0.000 0.226 298 P C 1.022 178.319 177.300 -0.006 0.000 1.153 298 P CA 1.227 64.313 63.100 -0.025 0.000 0.777 298 P CB -0.179 31.520 31.700 -0.003 0.000 0.794 299 S N -0.463 115.250 115.700 0.022 0.000 2.607 299 S HA 0.103 4.573 4.470 0.000 0.000 0.224 299 S C 1.397 176.003 174.600 0.010 0.000 0.969 299 S CA 0.525 58.744 58.200 0.032 0.000 0.927 299 S CB -0.561 62.672 63.200 0.055 0.000 0.772 299 S HN 0.212 nan 8.310 nan 0.000 0.533 300 L N -0.092 121.120 121.223 -0.019 0.000 2.906 300 L HA 0.357 4.697 4.340 0.000 0.000 0.255 300 L C 1.365 178.199 176.870 -0.060 0.000 1.166 300 L CA 0.003 54.819 54.840 -0.040 0.000 0.977 300 L CB -0.086 41.938 42.059 -0.059 0.000 1.313 300 L HN 0.348 nan 8.230 nan 0.000 0.549 301 G N 0.786 109.545 108.800 -0.069 0.000 2.147 301 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 301 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 301 G C 0.029 174.824 174.900 -0.175 0.000 1.005 301 G CA -0.056 44.979 45.100 -0.107 0.000 0.713 301 G HN 0.191 nan 8.290 nan 0.000 0.515 302 K N 1.308 121.606 120.400 -0.169 0.000 2.264 302 K HA 0.419 4.739 4.320 0.000 0.000 0.277 302 K C -2.260 174.177 176.600 -0.272 0.000 1.067 302 K CA -2.178 53.976 56.287 -0.222 0.000 0.900 302 K CB 1.828 34.231 32.500 -0.161 0.000 1.124 302 K HN 0.176 nan 8.250 nan 0.000 0.469 303 P HA 0.110 nan 4.420 nan 0.000 0.269 303 P C -0.357 176.787 177.300 -0.260 0.000 1.215 303 P CA -0.366 62.506 63.100 -0.379 0.000 0.780 303 P CB 0.715 32.075 31.700 -0.567 0.000 0.898 304 V N 3.043 122.847 119.914 -0.183 0.000 2.638 304 V HA 0.336 4.456 4.120 0.000 0.000 0.306 304 V C 0.110 176.141 176.094 -0.105 0.000 1.052 304 V CA -0.619 61.604 62.300 -0.127 0.000 0.885 304 V CB 1.836 33.611 31.823 -0.081 0.000 0.999 304 V HN 0.333 nan 8.190 nan 0.000 0.424 305 L N 5.021 126.187 121.223 -0.094 0.000 2.296 305 L HA 0.659 4.999 4.340 0.000 0.000 0.286 305 L C -0.178 176.653 176.870 -0.065 0.000 1.023 305 L CA -0.591 54.204 54.840 -0.074 0.000 0.812 305 L CB 1.782 43.802 42.059 -0.066 0.000 1.223 305 L HN 0.374 nan 8.230 nan 0.000 0.421 309 D N 0.536 120.932 120.400 -0.006 0.000 2.389 309 D HA 0.060 4.700 4.640 0.000 0.000 0.206 309 D C 0.240 176.542 176.300 0.002 0.000 1.055 309 D CA 1.094 55.093 54.000 -0.002 0.000 0.856 309 D CB 0.974 41.775 40.800 0.001 0.000 0.957 309 D HN 0.581 nan 8.370 nan 0.000 0.509 310 T N -2.825 111.732 114.554 0.006 0.000 2.787 310 T HA 0.526 4.876 4.350 0.000 0.000 0.297 310 T C -0.549 174.159 174.700 0.014 0.000 1.221 310 T CA -0.725 61.382 62.100 0.012 0.000 1.006 310 T CB 2.859 71.737 68.868 0.017 0.000 1.328 310 T HN -0.158 nan 8.240 nan 0.000 0.509 311 T N -0.943 113.624 114.554 0.021 0.000 2.889 311 T HA 0.415 4.765 4.350 0.000 0.000 0.315 311 T C -0.309 174.413 174.700 0.036 0.000 1.291 311 T CA -0.460 61.656 62.100 0.027 0.000 1.028 311 T CB 2.162 71.046 68.868 0.027 0.000 1.235 311 T HN 0.899 nan 8.240 nan 0.000 0.491 312 E N 1.275 121.497 120.200 0.038 0.000 2.476 312 E HA 0.122 4.472 4.350 0.000 0.000 0.191 312 E C 0.149 176.777 176.600 0.047 0.000 1.064 312 E CA -0.103 56.320 56.400 0.038 0.000 0.866 312 E CB 0.228 29.946 29.700 0.031 0.000 0.952 312 E HN 0.213 nan 8.360 nan 0.000 0.492 313 R N 0.749 121.289 120.500 0.067 0.000 2.983 313 R HA 0.178 4.518 4.340 0.000 0.000 0.300 313 R C -2.049 174.353 176.300 0.170 0.000 1.367 313 R CA -1.846 54.342 56.100 0.147 0.000 1.564 313 R CB 0.578 30.947 30.300 0.114 0.000 1.314 313 R HN 0.208 nan 8.270 nan 0.000 0.622 314 P HA -0.123 nan 4.420 nan 0.000 0.220 314 P C 0.424 177.754 177.300 0.050 0.000 1.148 314 P CA 1.028 64.171 63.100 0.071 0.000 0.803 314 P CB 0.595 32.324 31.700 0.049 0.000 0.782 315 E N 0.349 120.588 120.200 0.065 0.000 2.204 315 E HA -0.084 4.266 4.350 0.000 0.000 0.195 315 E C 2.255 178.778 176.600 -0.129 0.000 0.990 315 E CA 1.364 57.709 56.400 -0.092 0.000 0.821 315 E CB -0.725 28.796 29.700 -0.298 0.000 0.750 315 E HN 0.242 nan 8.360 nan 0.000 0.477 316 A N 0.268 123.093 122.820 0.007 0.000 1.968 316 A HA -0.069 4.251 4.320 0.000 0.000 0.217 316 A C 2.319 179.904 177.584 0.002 0.000 1.169 316 A CA 0.794 52.851 52.037 0.033 0.000 0.638 316 A CB -0.190 18.930 19.000 0.200 0.000 0.812 316 A HN 0.145 nan 8.150 nan 0.000 0.446 317 V N -0.484 119.436 119.914 0.010 0.000 2.488 317 V HA -0.145 3.975 4.120 0.000 0.000 0.246 317 V C 2.638 178.717 176.094 -0.024 0.000 1.046 317 V CA 2.247 64.543 62.300 -0.007 0.000 1.053 317 V CB -0.983 30.841 31.823 0.002 0.000 0.679 317 V HN 0.564 nan 8.190 nan 0.000 0.458 318 T N 0.655 115.192 114.554 -0.029 0.000 2.821 318 T HA -0.096 4.254 4.350 0.000 0.000 0.267 318 T C 2.021 176.691 174.700 -0.049 0.000 1.046 318 T CA 1.539 63.617 62.100 -0.037 0.000 1.139 318 T CB -0.304 68.539 68.868 -0.041 0.000 0.871 318 T HN 0.538 nan 8.240 nan 0.000 0.454 319 A N 0.402 123.183 122.820 -0.064 0.000 1.968 319 A HA 0.430 4.751 4.320 0.000 0.000 0.217 319 A C 2.196 179.741 177.584 -0.065 0.000 1.169 319 A CA 1.421 53.417 52.037 -0.070 0.000 0.638 319 A CB -0.790 18.154 19.000 -0.093 0.000 0.812 319 A HN 0.790 nan 8.150 nan 0.000 0.446 320 G N -1.852 106.912 108.800 -0.060 0.000 2.175 320 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 320 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 320 G C 1.109 175.959 174.900 -0.083 0.000 0.982 320 G CA 1.239 46.298 45.100 -0.068 0.000 0.641 320 G HN 1.294 nan 8.290 nan 0.000 0.527 321 T N -2.188 112.323 114.554 -0.072 0.000 3.035 321 T HA 0.428 4.778 4.350 0.000 0.000 0.268 321 T C 1.024 175.678 174.700 -0.076 0.000 1.109 321 T CA 1.285 63.337 62.100 -0.080 0.000 1.119 321 T CB 0.467 69.309 68.868 -0.042 0.000 0.900 321 T HN 0.793 nan 8.240 nan 0.000 0.503 322 V N 0.498 120.382 119.914 -0.050 0.000 3.046 322 V HA 0.717 4.837 4.120 0.000 0.000 0.316 322 V C -0.543 175.521 176.094 -0.049 0.000 1.104 322 V CA -1.399 60.875 62.300 -0.043 0.000 1.006 322 V CB 2.219 34.041 31.823 -0.002 0.000 1.058 322 V HN 0.362 nan 8.190 nan 0.000 0.440 323 R N 2.176 122.646 120.500 -0.049 0.000 2.518 323 R HA 0.490 4.830 4.340 0.000 0.000 0.287 323 R C -1.779 174.500 176.300 -0.036 0.000 1.135 323 R CA -0.601 55.473 56.100 -0.044 0.000 0.967 323 R CB 1.296 31.563 30.300 -0.056 0.000 1.212 323 R HN 0.665 nan 8.270 nan 0.000 0.422 324 L N 4.741 125.949 121.223 -0.025 0.000 2.416 324 L HA 0.234 4.574 4.340 0.000 0.000 0.272 324 L C 1.225 178.081 176.870 -0.023 0.000 1.161 324 L CA -0.297 54.530 54.840 -0.023 0.000 0.845 324 L CB 1.337 43.387 42.059 -0.014 0.000 1.119 324 L HN 0.578 nan 8.230 nan 0.000 0.464 325 V N -0.902 118.997 119.914 -0.025 0.000 3.330 325 V HA 0.577 4.698 4.120 0.000 0.000 0.309 325 V C 0.666 176.749 176.094 -0.018 0.000 1.481 325 V CA 0.141 62.428 62.300 -0.020 0.000 1.068 325 V CB -0.399 31.411 31.823 -0.022 0.000 0.935 325 V HN 1.094 nan 8.190 nan 0.000 0.453 326 G N 1.553 110.342 108.800 -0.019 0.000 2.693 326 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 326 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 326 G C 0.222 175.108 174.900 -0.023 0.000 1.354 326 G CA 0.191 45.281 45.100 -0.017 0.000 0.873 326 G HN 0.748 nan 8.290 nan 0.000 0.562 327 T N 0.088 114.630 114.554 -0.020 0.000 3.040 327 T HA 0.309 4.659 4.350 0.000 0.000 0.266 327 T C 0.239 174.926 174.700 -0.022 0.000 1.005 327 T CA 0.654 62.739 62.100 -0.024 0.000 0.906 327 T CB 0.249 69.105 68.868 -0.020 0.000 1.082 327 T HN 0.537 nan 8.240 nan 0.000 0.531 328 D N 2.451 122.841 120.400 -0.017 0.000 2.351 328 D HA 0.174 4.814 4.640 0.000 0.000 0.251 328 D C 1.299 177.592 176.300 -0.011 0.000 1.137 328 D CA -0.172 53.819 54.000 -0.016 0.000 0.879 328 D CB 1.262 42.054 40.800 -0.012 0.000 1.181 328 D HN 0.294 nan 8.370 nan 0.000 0.448 329 K N 2.063 122.458 120.400 -0.010 0.000 2.209 329 K HA -0.263 4.057 4.320 0.000 0.000 0.204 329 K C 1.569 178.178 176.600 0.014 0.000 1.048 329 K CA 1.029 57.321 56.287 0.008 0.000 0.940 329 K CB 0.123 32.637 32.500 0.023 0.000 0.729 329 K HN 0.191 nan 8.250 nan 0.000 0.451 330 Q N 1.773 121.577 119.800 0.006 0.000 1.975 330 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 330 Q C 2.259 178.268 176.000 0.015 0.000 0.990 330 Q CA 2.001 57.811 55.803 0.011 0.000 0.845 330 Q CB -0.194 28.546 28.738 0.004 0.000 0.913 330 Q HN 0.431 nan 8.270 nan 0.000 0.420 331 R N -0.497 120.008 120.500 0.009 0.000 2.148 331 R HA -0.075 4.265 4.340 0.000 0.000 0.227 331 R C 1.911 178.218 176.300 0.011 0.000 1.103 331 R CA 1.032 57.138 56.100 0.009 0.000 0.983 331 R CB -0.141 30.160 30.300 0.002 0.000 0.874 331 R HN 0.344 nan 8.270 nan 0.000 0.451 332 I N 0.448 121.024 120.570 0.009 0.000 2.179 332 I HA -0.207 3.963 4.170 0.000 0.000 0.242 332 I C 2.303 178.437 176.117 0.028 0.000 1.088 332 I CA 1.119 62.424 61.300 0.008 0.000 1.357 332 I CB -1.068 36.932 38.000 -0.000 0.000 1.051 332 I HN 0.013 nan 8.210 nan 0.000 0.409 333 V N 0.732 120.671 119.914 0.041 0.000 2.548 333 V HA -0.184 3.936 4.120 0.000 0.000 0.249 333 V C 2.365 178.505 176.094 0.078 0.000 1.055 333 V CA 1.334 63.676 62.300 0.069 0.000 1.065 333 V CB -0.716 31.151 31.823 0.072 0.000 0.681 333 V HN 0.412 nan 8.190 nan 0.000 0.462 334 E N -0.319 119.914 120.200 0.056 0.000 2.150 334 E HA -0.169 4.181 4.350 0.000 0.000 0.193 334 E C 2.294 178.925 176.600 0.050 0.000 0.985 334 E CA 0.837 57.270 56.400 0.055 0.000 0.814 334 E CB -0.049 29.673 29.700 0.037 0.000 0.752 334 E HN 0.545 nan 8.360 nan 0.000 0.466 335 E N 0.497 120.719 120.200 0.037 0.000 2.047 335 E HA -0.135 4.215 4.350 0.000 0.000 0.191 335 E C 2.334 178.960 176.600 0.044 0.000 0.987 335 E CA 0.715 57.132 56.400 0.029 0.000 0.799 335 E CB -0.166 29.540 29.700 0.011 0.000 0.752 335 E HN 0.116 nan 8.360 nan 0.000 0.449 336 V N 1.301 121.248 119.914 0.054 0.000 2.295 336 V HA -0.248 3.872 4.120 0.000 0.000 0.246 336 V C 2.409 178.537 176.094 0.056 0.000 1.049 336 V CA 2.166 64.511 62.300 0.075 0.000 1.024 336 V CB -0.900 30.970 31.823 0.079 0.000 0.648 336 V HN 0.276 nan 8.190 nan 0.000 0.447 337 T N -0.105 114.481 114.554 0.055 0.000 2.746 337 T HA -0.248 4.102 4.350 0.000 0.000 0.267 337 T C 2.051 176.782 174.700 0.052 0.000 1.039 337 T CA 1.902 64.031 62.100 0.047 0.000 1.142 337 T CB -0.301 68.666 68.868 0.166 0.000 0.866 337 T HN 0.398 nan 8.240 nan 0.000 0.444 338 R N 0.683 121.221 120.500 0.063 0.000 2.105 338 R HA -0.027 4.313 4.340 0.000 0.000 0.239 338 R C 2.075 178.421 176.300 0.078 0.000 1.135 338 R CA 1.304 57.438 56.100 0.058 0.000 0.967 338 R CB -0.842 29.485 30.300 0.044 0.000 0.861 338 R HN 0.261 nan 8.270 nan 0.000 0.442 339 L N 0.013 121.300 121.223 0.107 0.000 2.072 339 L HA 0.065 4.405 4.340 0.000 0.000 0.205 339 L C 2.065 179.092 176.870 0.262 0.000 1.079 339 L CA 1.429 56.375 54.840 0.176 0.000 0.752 339 L CB -0.399 41.756 42.059 0.161 0.000 0.906 339 L HN 0.245 nan 8.230 nan 0.000 0.436 340 L N -0.765 120.598 121.223 0.234 0.000 2.187 340 L HA -0.246 4.094 4.340 0.000 0.000 0.213 340 L C 2.481 179.367 176.870 0.027 0.000 1.100 340 L CA 1.300 56.195 54.840 0.091 0.000 0.765 340 L CB -0.413 41.534 42.059 -0.187 0.000 0.904 340 L HN 0.306 nan 8.230 nan 0.000 0.437 341 K N -0.252 120.176 120.400 0.047 0.000 2.056 341 K HA -0.085 4.235 4.320 0.000 0.000 0.205 341 K C 0.648 177.274 176.600 0.044 0.000 1.035 341 K CA 0.463 56.770 56.287 0.033 0.000 0.955 341 K CB 0.180 32.702 32.500 0.037 0.000 0.769 341 K HN -0.043 nan 8.250 nan 0.000 0.447 342 D N 1.859 122.296 120.400 0.062 0.000 2.455 342 D HA -0.028 4.612 4.640 0.000 0.000 0.234 342 D C 0.535 176.892 176.300 0.094 0.000 1.224 342 D CA 0.216 54.253 54.000 0.062 0.000 0.999 342 D CB 1.039 41.872 40.800 0.054 0.000 1.072 342 D HN 0.193 nan 8.370 nan 0.000 0.514 343 E N 2.809 123.055 120.200 0.077 0.000 2.204 343 E HA -0.173 4.177 4.350 0.000 0.000 0.195 343 E C 1.156 177.831 176.600 0.126 0.000 0.990 343 E CA 1.128 57.589 56.400 0.102 0.000 0.821 343 E CB 0.126 29.855 29.700 0.048 0.000 0.750 343 E HN 0.377 nan 8.360 nan 0.000 0.477 344 N N 0.463 119.209 118.700 0.076 0.000 2.142 344 N HA -0.174 4.566 4.740 0.000 0.000 0.186 344 N C 1.689 177.225 175.510 0.044 0.000 1.023 344 N CA 1.317 54.398 53.050 0.051 0.000 0.852 344 N CB -0.347 38.156 38.487 0.027 0.000 0.998 344 N HN 0.435 nan 8.380 nan 0.000 0.424 345 E N -0.122 120.109 120.200 0.051 0.000 2.110 345 E HA -0.210 4.140 4.350 0.000 0.000 0.193 345 E C 1.814 178.420 176.600 0.010 0.000 0.988 345 E CA 0.705 57.117 56.400 0.021 0.000 0.804 345 E CB -0.126 29.590 29.700 0.027 0.000 0.745 345 E HN 0.400 nan 8.360 nan 0.000 0.458 346 Y N 0.990 121.259 120.300 -0.052 0.000 2.200 346 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 346 Y C 2.305 178.146 175.900 -0.098 0.000 1.137 346 Y CA 1.690 59.734 58.100 -0.094 0.000 1.163 346 Y CB 0.039 38.466 38.460 -0.055 0.000 0.988 346 Y HN 0.042 nan 8.280 nan 0.000 0.518 347 Q N 0.833 120.693 119.800 0.100 0.000 2.119 347 Q HA 0.003 4.343 4.340 0.000 0.000 0.201 347 Q C 1.302 177.241 176.000 -0.101 0.000 0.972 347 Q CA 0.914 56.723 55.803 0.010 0.000 0.847 347 Q CB -0.975 27.798 28.738 0.058 0.000 0.903 347 Q HN 0.491 nan 8.270 nan 0.000 0.433 351 R N 1.641 122.034 120.500 -0.178 0.000 2.297 351 R HA 0.438 4.778 4.340 0.000 0.000 0.197 351 R C 0.778 176.939 176.300 -0.231 0.000 0.943 351 R CA 0.564 56.564 56.100 -0.168 0.000 1.038 351 R CB 0.108 30.324 30.300 -0.141 0.000 0.957 351 R HN 0.385 nan 8.270 nan 0.000 0.484 352 A N 1.479 124.181 122.820 -0.197 0.000 2.520 352 A HA 0.039 4.359 4.320 0.000 0.000 0.245 352 A C -0.682 176.819 177.584 -0.139 0.000 1.072 352 A CA -0.046 51.879 52.037 -0.186 0.000 0.761 352 A CB -0.140 18.780 19.000 -0.132 0.000 1.004 352 A HN 0.331 nan 8.150 nan 0.000 0.499 353 H N 1.754 120.786 119.070 -0.063 0.000 2.764 353 H HA 0.057 4.613 4.556 0.000 0.000 0.341 353 H C 0.583 175.873 175.328 -0.063 0.000 1.072 353 H CA -0.151 55.864 56.048 -0.055 0.000 1.444 353 H CB 0.559 30.292 29.762 -0.048 0.000 1.458 353 H HN 0.757 nan 8.280 nan 0.000 0.572 354 N N 4.854 123.612 118.700 0.097 0.000 2.434 354 N HA -0.039 4.701 4.740 0.000 0.000 0.268 354 N C -1.580 173.913 175.510 -0.029 0.000 1.256 354 N CA -1.738 51.335 53.050 0.038 0.000 0.914 354 N CB 0.826 39.358 38.487 0.074 0.000 1.088 354 N HN 0.471 nan 8.380 nan 0.000 0.478 355 P HA -0.099 nan 4.420 nan 0.000 0.222 355 P C 0.453 177.575 177.300 -0.296 0.000 1.153 355 P CA 1.122 64.054 63.100 -0.280 0.000 0.798 355 P CB 0.013 31.452 31.700 -0.435 0.000 0.796 356 Y N 0.534 120.842 120.300 0.013 0.000 2.632 356 Y HA 0.328 4.878 4.550 0.000 0.000 0.301 356 Y C 1.727 177.636 175.900 0.015 0.000 1.172 356 Y CA 0.681 58.789 58.100 0.014 0.000 1.328 356 Y CB -0.410 38.061 38.460 0.018 0.000 1.016 356 Y HN 0.014 nan 8.280 nan 0.000 0.529 357 G N -1.075 107.786 108.800 0.102 0.000 2.489 357 G HA2 0.295 4.255 3.960 0.000 0.000 0.291 357 G HA3 0.295 4.255 3.960 0.000 0.000 0.291 357 G C -1.145 173.770 174.900 0.024 0.000 1.487 357 G CA -0.311 44.833 45.100 0.073 0.000 0.795 357 G HN -0.015 nan 8.290 nan 0.000 0.513 358 D N -1.799 118.608 120.400 0.011 0.000 2.502 358 D HA 0.352 4.992 4.640 0.000 0.000 0.232 358 D C 1.670 177.970 176.300 -0.000 0.000 1.137 358 D CA 1.369 55.356 54.000 -0.022 0.000 0.827 358 D CB 0.315 41.092 40.800 -0.038 0.000 1.141 358 D HN 1.736 nan 8.370 nan 0.000 0.517 359 G N 0.648 109.463 108.800 0.023 0.000 2.175 359 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 359 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 359 G C 0.785 175.700 174.900 0.025 0.000 0.982 359 G CA 0.383 45.506 45.100 0.038 0.000 0.641 359 G HN 0.338 nan 8.290 nan 0.000 0.527 360 Q N -0.360 119.445 119.800 0.008 0.000 2.175 360 Q HA 0.600 4.940 4.340 0.000 0.000 0.225 360 Q C 2.145 178.135 176.000 -0.016 0.000 0.837 360 Q CA 0.704 56.505 55.803 -0.003 0.000 1.032 360 Q CB 0.638 29.373 28.738 -0.006 0.000 1.137 360 Q HN 0.720 nan 8.270 nan 0.000 0.483 361 A N 0.213 123.023 122.820 -0.016 0.000 1.908 361 A HA -0.198 4.122 4.320 0.000 0.000 0.218 361 A C 2.196 179.723 177.584 -0.095 0.000 1.181 361 A CA 1.546 53.562 52.037 -0.035 0.000 0.627 361 A CB -0.751 18.236 19.000 -0.022 0.000 0.818 361 A HN 0.492 nan 8.150 nan 0.000 0.445 362 C N -0.568 118.667 119.300 -0.108 0.000 2.422 362 C HA -0.052 4.408 4.460 0.000 0.000 0.279 362 C C 3.238 178.141 174.990 -0.144 0.000 1.305 362 C CA 1.188 60.110 59.018 -0.160 0.000 1.757 362 C CB -1.351 26.302 27.740 -0.145 0.000 1.962 362 C HN 0.628 nan 8.230 nan 0.000 0.499 363 S N 0.557 116.206 115.700 -0.086 0.000 2.355 363 S HA -0.133 4.337 4.470 0.000 0.000 0.222 363 S C 1.995 176.552 174.600 -0.073 0.000 1.031 363 S CA 1.125 59.288 58.200 -0.061 0.000 0.993 363 S CB -0.286 62.897 63.200 -0.030 0.000 0.859 363 S HN 0.633 nan 8.310 nan 0.000 0.453 364 R N 0.686 121.148 120.500 -0.064 0.000 2.096 364 R HA 0.030 4.370 4.340 0.000 0.000 0.235 364 R C 2.197 178.430 176.300 -0.112 0.000 1.127 364 R CA 1.166 57.240 56.100 -0.044 0.000 0.968 364 R CB -0.574 29.735 30.300 0.015 0.000 0.861 364 R HN 0.409 nan 8.270 nan 0.000 0.440 365 I N 1.074 121.504 120.570 -0.233 0.000 2.179 365 I HA -0.276 3.894 4.170 0.000 0.000 0.242 365 I C 2.317 178.203 176.117 -0.385 0.000 1.088 365 I CA 1.313 62.309 61.300 -0.506 0.000 1.357 365 I CB -0.304 37.199 38.000 -0.827 0.000 1.051 365 I HN 0.136 nan 8.210 nan 0.000 0.409 366 L N 0.194 121.257 121.223 -0.268 0.000 2.083 366 L HA -0.203 4.137 4.340 0.000 0.000 0.209 366 L C 2.553 179.405 176.870 -0.030 0.000 1.083 366 L CA 1.266 56.029 54.840 -0.129 0.000 0.752 366 L CB -0.697 41.344 42.059 -0.029 0.000 0.899 366 L HN 0.262 nan 8.230 nan 0.000 0.433 367 E N 0.834 120.987 120.200 -0.080 0.000 2.051 367 E HA -0.189 4.161 4.350 0.000 0.000 0.192 367 E C 2.182 178.719 176.600 -0.105 0.000 0.991 367 E CA 1.612 57.964 56.400 -0.080 0.000 0.799 367 E CB -0.104 29.563 29.700 -0.055 0.000 0.748 367 E HN 0.345 nan 8.360 nan 0.000 0.449 368 A N 0.443 123.159 122.820 -0.174 0.000 1.902 368 A HA -0.145 4.175 4.320 0.000 0.000 0.217 368 A C 2.318 179.785 177.584 -0.194 0.000 1.181 368 A CA 1.505 53.332 52.037 -0.350 0.000 0.623 368 A CB -0.827 17.709 19.000 -0.773 0.000 0.818 368 A HN 0.343 nan 8.150 nan 0.000 0.443 369 L N -0.936 120.210 121.223 -0.129 0.000 2.079 369 L HA -0.230 4.110 4.340 0.000 0.000 0.210 369 L C 2.603 179.533 176.870 0.100 0.000 1.081 369 L CA 1.779 56.586 54.840 -0.056 0.000 0.752 369 L CB -0.390 41.657 42.059 -0.020 0.000 0.896 369 L HN 0.368 nan 8.230 nan 0.000 0.433 370 K N -0.009 120.400 120.400 0.015 0.000 1.991 370 K HA -0.051 4.269 4.320 0.000 0.000 0.207 370 K C 1.486 178.068 176.600 -0.031 0.000 1.045 370 K CA 1.327 57.538 56.287 -0.127 0.000 0.937 370 K CB -0.040 32.225 32.500 -0.391 0.000 0.720 370 K HN 0.312 nan 8.250 nan 0.000 0.438 371 N N 0.946 119.633 118.700 -0.021 0.000 2.383 371 N HA -0.020 4.720 4.740 0.000 0.000 0.192 371 N C -0.448 175.121 175.510 0.100 0.000 1.141 371 N CA 0.518 53.587 53.050 0.031 0.000 0.851 371 N CB 0.341 38.842 38.487 0.023 0.000 0.976 371 N HN 0.169 nan 8.380 nan 0.000 0.465 372 N N 0.197 118.983 118.700 0.143 0.000 2.598 372 N HA 0.137 4.877 4.740 0.000 0.000 0.295 372 N C -0.752 174.947 175.510 0.315 0.000 1.729 372 N CA -0.383 52.809 53.050 0.237 0.000 0.877 372 N CB 0.949 39.636 38.487 0.335 0.000 1.405 372 N HN -0.054 nan 8.380 nan 0.000 0.491 373 R N 0.529 121.186 120.500 0.262 0.000 2.640 373 R HA 0.147 4.487 4.340 0.000 0.000 0.270 373 R C 0.359 176.773 176.300 0.190 0.000 1.024 373 R CA 0.148 56.427 56.100 0.298 0.000 1.085 373 R CB 0.794 31.227 30.300 0.222 0.000 0.963 373 R HN 0.141 nan 8.270 nan 0.000 0.426 374 I N 0.000 120.676 120.570 0.177 0.000 2.984 374 I HA 0.000 4.170 4.170 0.000 0.000 0.288 374 I CA 0.000 61.318 61.300 0.031 0.000 1.566 374 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 374 I HN 0.000 nan 8.210 nan 0.000 0.494