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 1a8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTFTTRDGTQ IYYKDWGSGQ PIVFSHGWPL NADSWESQMI FLAAQGYRVI DATA SEQUENCE AHDRRGHGRS SQPWSGNDMD TYADDLAQLI EHLDLRDAVL FGFSTGGGEV DATA SEQUENCE ARYIGRHGTA RVAKAGLISA VPPLMLKTEA NPGGLPMEVF DGIRQASLAD DATA SEQUENCE RSQLYKDLAS GPFFGFNQPG AKSSAGMVDW FWLQGMAAGH KNAYDCIKAF DATA SEQUENCE SETDFTEDLK KIDVPTLVVH GDADQVVPIE ASGIASAALV KGSTLKIYSG DATA SEQUENCE APHGLTDTHK DQLNADLLAF IKG 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.430 174.700 -0.451 0.000 1.109 1 T CA 0.000 61.800 62.100 -0.501 0.000 1.349 1 T CB 0.000 68.380 68.868 -0.813 0.000 0.612 2 T N 1.867 116.380 114.554 -0.068 0.000 2.900 2 T HA 0.795 5.145 4.350 -0.000 0.000 0.295 2 T C -1.717 173.177 174.700 0.323 0.000 1.044 2 T CA -0.641 61.555 62.100 0.161 0.000 0.995 2 T CB 1.234 70.190 68.868 0.146 0.000 1.072 2 T HN 0.573 nan 8.240 nan 0.000 0.473 3 F N 1.413 121.453 119.950 0.151 0.000 2.578 3 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 3 F C -0.878 174.901 175.800 -0.034 0.000 1.094 3 F CA -0.494 57.482 58.000 -0.040 0.000 0.923 3 F CB 1.731 40.612 39.000 -0.199 0.000 1.230 3 F HN 0.422 nan 8.300 nan 0.000 0.450 4 T N 3.620 117.685 114.554 -0.816 0.000 2.771 4 T HA 0.430 4.780 4.350 -0.000 0.000 0.281 4 T C 0.038 174.121 174.700 -1.028 0.000 0.982 4 T CA -0.399 61.287 62.100 -0.689 0.000 0.978 4 T CB 1.114 69.810 68.868 -0.286 0.000 0.930 4 T HN 0.831 nan 8.240 nan 0.000 0.447 5 T N 1.174 115.285 114.554 -0.738 0.000 2.766 5 T HA 0.260 4.610 4.350 -0.000 0.000 0.295 5 T C 1.484 176.077 174.700 -0.178 0.000 1.024 5 T CA -0.661 61.186 62.100 -0.421 0.000 1.018 5 T CB 0.732 69.510 68.868 -0.150 0.000 1.002 5 T HN 0.533 nan 8.240 nan 0.000 0.532 6 R N 0.572 121.044 120.500 -0.047 0.000 2.127 6 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 6 R C 1.661 177.955 176.300 -0.010 0.000 1.134 6 R CA 1.682 57.777 56.100 -0.008 0.000 0.975 6 R CB -0.354 29.968 30.300 0.035 0.000 0.865 6 R HN 0.861 nan 8.270 nan 0.000 0.447 7 D N -1.233 119.164 120.400 -0.007 0.000 2.328 7 D HA 0.022 4.662 4.640 -0.000 0.000 0.226 7 D C 1.068 177.366 176.300 -0.004 0.000 1.066 7 D CA 0.837 54.841 54.000 0.007 0.000 0.861 7 D CB 0.343 41.159 40.800 0.028 0.000 0.912 7 D HN 0.276 nan 8.370 nan 0.000 0.521 8 G N -0.582 108.194 108.800 -0.038 0.000 2.195 8 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 8 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 8 G C 0.422 175.301 174.900 -0.036 0.000 0.984 8 G CA 0.230 45.307 45.100 -0.037 0.000 0.633 8 G HN 0.453 nan 8.290 nan 0.000 0.525 9 T N 1.629 116.164 114.554 -0.031 0.000 2.888 9 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 9 T C 0.302 174.971 174.700 -0.051 0.000 1.001 9 T CA 0.485 62.584 62.100 -0.003 0.000 1.147 9 T CB 1.483 70.375 68.868 0.040 0.000 0.931 9 T HN 0.446 nan 8.240 nan 0.000 0.541 10 Q N 3.921 123.721 119.800 0.001 0.000 2.331 10 Q HA 0.276 4.616 4.340 -0.000 0.000 0.257 10 Q C -0.948 175.105 176.000 0.089 0.000 0.957 10 Q CA -0.690 55.113 55.803 0.000 0.000 0.923 10 Q CB 0.416 29.174 28.738 0.034 0.000 1.212 10 Q HN 0.474 nan 8.270 nan 0.000 0.443 11 I N 5.035 125.669 120.570 0.107 0.000 2.315 11 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 11 I C -0.278 176.059 176.117 0.367 0.000 1.006 11 I CA -0.633 60.826 61.300 0.266 0.000 1.265 11 I CB 0.394 38.589 38.000 0.325 0.000 1.387 11 I HN 0.652 nan 8.210 nan 0.000 0.475 12 Y N 9.229 129.678 120.300 0.248 0.000 2.304 12 Y HA 0.436 4.985 4.550 -0.000 0.000 0.328 12 Y C -0.802 175.301 175.900 0.337 0.000 1.123 12 Y CA -0.285 57.945 58.100 0.217 0.000 1.218 12 Y CB 0.713 39.242 38.460 0.114 0.000 1.207 12 Y HN 0.479 nan 8.280 nan 0.000 0.495 13 Y N 2.345 122.219 120.300 -0.710 0.000 2.571 13 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 13 Y C -1.836 173.690 175.900 -0.622 0.000 1.076 13 Y CA -1.818 55.999 58.100 -0.472 0.000 1.029 13 Y CB 1.169 39.563 38.460 -0.110 0.000 1.308 13 Y HN 0.487 nan 8.280 nan 0.000 0.461 14 K N 1.539 121.780 120.400 -0.264 0.000 2.156 14 K HA 0.460 4.780 4.320 -0.000 0.000 0.254 14 K C -1.666 174.831 176.600 -0.172 0.000 0.950 14 K CA -0.952 55.172 56.287 -0.271 0.000 0.849 14 K CB 1.639 33.941 32.500 -0.330 0.000 1.100 14 K HN 0.740 nan 8.250 nan 0.000 0.434 15 D N 2.527 122.867 120.400 -0.101 0.000 2.375 15 D HA 0.218 4.857 4.640 -0.000 0.000 0.241 15 D C -1.578 174.867 176.300 0.241 0.000 1.361 15 D CA -0.405 53.626 54.000 0.052 0.000 0.995 15 D CB 0.616 41.517 40.800 0.167 0.000 1.312 15 D HN 0.337 nan 8.370 nan 0.000 0.576 16 W N 2.886 124.232 121.300 0.077 0.000 2.736 16 W HA 0.710 5.370 4.660 -0.000 0.000 0.335 16 W C 0.892 177.449 176.519 0.063 0.000 1.059 16 W CA -0.605 56.776 57.345 0.060 0.000 1.226 16 W CB 1.134 30.631 29.460 0.063 0.000 1.416 16 W HN 0.665 nan 8.180 nan 0.000 0.505 17 G N 1.270 110.227 108.800 0.262 0.000 2.698 17 G HA2 0.192 4.152 3.960 -0.000 0.000 0.225 17 G HA3 0.192 4.152 3.960 -0.000 0.000 0.225 17 G C -0.609 174.355 174.900 0.107 0.000 1.345 17 G CA -0.310 44.888 45.100 0.163 0.000 0.871 17 G HN 1.266 nan 8.290 nan 0.000 0.540 18 S N -1.263 114.474 115.700 0.063 0.000 2.607 18 S HA 1.099 5.569 4.470 -0.000 0.000 0.273 18 S C 0.433 175.031 174.600 -0.004 0.000 1.148 18 S CA 0.572 58.789 58.200 0.028 0.000 0.833 18 S CB 1.684 64.888 63.200 0.007 0.000 1.130 18 S HN 3.150 nan 8.310 nan 0.000 0.470 19 G N 0.576 109.367 108.800 -0.016 0.000 2.318 19 G HA2 0.079 4.039 3.960 -0.000 0.000 0.367 19 G HA3 0.079 4.039 3.960 -0.000 0.000 0.367 19 G C -1.081 173.822 174.900 0.005 0.000 1.260 19 G CA -0.488 44.581 45.100 -0.053 0.000 1.055 19 G HN 0.986 nan 8.290 nan 0.000 0.484 20 Q N 1.341 121.165 119.800 0.040 0.000 2.330 20 Q HA 0.401 4.741 4.340 -0.000 0.000 0.279 20 Q C -1.971 174.093 176.000 0.107 0.000 1.024 20 Q CA -1.070 54.786 55.803 0.089 0.000 0.900 20 Q CB 0.846 29.685 28.738 0.168 0.000 1.221 20 Q HN 0.382 nan 8.270 nan 0.000 0.396 21 P HA 0.180 nan 4.420 nan 0.000 0.286 21 P C -1.012 176.208 177.300 -0.134 0.000 1.269 21 P CA -0.145 62.931 63.100 -0.039 0.000 0.787 21 P CB 0.722 32.373 31.700 -0.083 0.000 0.920 22 I N 4.054 124.531 120.570 -0.155 0.000 2.382 22 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 22 I C 0.108 175.950 176.117 -0.458 0.000 1.002 22 I CA -1.055 59.998 61.300 -0.411 0.000 1.135 22 I CB 1.525 39.292 38.000 -0.388 0.000 1.288 22 I HN 0.043 nan 8.210 nan 0.000 0.448 23 V N 6.859 126.426 119.914 -0.579 0.000 2.435 23 V HA 0.480 4.600 4.120 -0.000 0.000 0.290 23 V C -0.430 175.341 176.094 -0.539 0.000 1.030 23 V CA -0.517 61.554 62.300 -0.380 0.000 0.881 23 V CB 1.606 33.240 31.823 -0.314 0.000 0.983 23 V HN 0.364 nan 8.190 nan 0.000 0.445 24 F N 2.227 122.004 119.950 -0.289 0.000 2.469 24 F HA 0.605 5.132 4.527 -0.000 0.000 0.332 24 F C 0.460 176.168 175.800 -0.152 0.000 1.103 24 F CA -0.420 57.271 58.000 -0.515 0.000 0.979 24 F CB 2.142 40.476 39.000 -1.111 0.000 1.137 24 F HN 0.407 nan 8.300 nan 0.000 0.463 25 S N 2.428 118.264 115.700 0.228 0.000 2.640 25 S HA 0.418 4.888 4.470 -0.000 0.000 0.320 25 S C -0.693 174.156 174.600 0.416 0.000 1.097 25 S CA -0.744 57.588 58.200 0.219 0.000 1.092 25 S CB -0.240 63.044 63.200 0.140 0.000 0.988 25 S HN 0.730 nan 8.310 nan 0.000 0.470 26 H N 2.626 121.894 119.070 0.329 0.000 2.597 26 H HA 0.709 5.265 4.556 -0.000 0.000 0.370 26 H C 0.902 176.296 175.328 0.110 0.000 1.281 26 H CA -0.119 56.066 56.048 0.227 0.000 1.422 26 H CB -0.039 29.734 29.762 0.018 0.000 1.524 26 H HN 0.628 nan 8.280 nan 0.000 0.607 27 G N -1.144 107.843 108.800 0.312 0.000 2.557 27 G HA2 0.215 4.175 3.960 -0.000 0.000 0.292 27 G HA3 0.215 4.175 3.960 -0.000 0.000 0.292 27 G C -1.349 173.748 174.900 0.327 0.000 1.237 27 G CA -1.071 44.234 45.100 0.340 0.000 0.978 27 G HN 0.768 nan 8.290 nan 0.000 0.498 28 W N 1.101 122.462 121.300 0.101 0.000 2.381 28 W HA 0.551 5.211 4.660 -0.000 0.000 0.329 28 W C -1.708 174.808 176.519 -0.005 0.000 1.157 28 W CA -2.340 55.070 57.345 0.108 0.000 1.240 28 W CB 1.739 31.290 29.460 0.151 0.000 1.199 28 W HN 0.291 nan 8.180 nan 0.000 0.579 29 P HA 0.118 nan 4.420 nan 0.000 0.221 29 P C -0.266 176.622 177.300 -0.688 0.000 1.854 29 P CA 0.243 62.670 63.100 -1.122 0.000 0.985 29 P CB -0.019 30.555 31.700 -1.876 0.000 1.711 30 L N 0.741 121.702 121.223 -0.436 0.000 2.977 30 L HA 0.389 4.729 4.340 -0.000 0.000 0.175 30 L C 1.054 177.540 176.870 -0.640 0.000 1.360 30 L CA -0.586 53.909 54.840 -0.575 0.000 1.392 30 L CB -0.123 41.618 42.059 -0.529 0.000 2.342 30 L HN 0.174 nan 8.230 nan 0.000 0.524 31 N N -2.845 115.355 118.700 -0.834 0.000 3.364 31 N HA 0.298 5.038 4.740 -0.000 0.000 0.294 31 N C -0.045 175.089 175.510 -0.628 0.000 1.562 31 N CA -0.129 52.240 53.050 -1.136 0.000 0.862 31 N CB 0.722 38.896 38.487 -0.521 0.000 1.691 31 N HN 0.399 nan 8.380 nan 0.000 0.572 32 A N -0.623 122.046 122.820 -0.252 0.000 2.032 32 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 32 A C 1.063 178.687 177.584 0.067 0.000 1.165 32 A CA 2.031 54.111 52.037 0.071 0.000 0.645 32 A CB -1.159 17.930 19.000 0.148 0.000 0.807 32 A HN 0.691 nan 8.150 nan 0.000 0.453 33 D N 0.340 120.749 120.400 0.015 0.000 2.182 33 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 33 D C 2.347 178.722 176.300 0.124 0.000 0.986 33 D CA 1.710 55.801 54.000 0.152 0.000 0.847 33 D CB -0.463 40.461 40.800 0.206 0.000 0.942 33 D HN 0.631 nan 8.370 nan 0.000 0.467 34 S N -1.144 114.416 115.700 -0.234 0.000 2.469 34 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 34 S C 1.719 176.208 174.600 -0.185 0.000 0.998 34 S CA 0.393 58.322 58.200 -0.452 0.000 0.957 34 S CB -0.791 62.033 63.200 -0.626 0.000 0.764 34 S HN 0.436 nan 8.310 nan 0.000 0.514 35 W N 2.646 123.885 121.300 -0.100 0.000 3.290 35 W HA 0.224 4.884 4.660 -0.000 0.000 0.287 35 W C 2.095 178.533 176.519 -0.137 0.000 1.288 35 W CA -0.125 57.125 57.345 -0.159 0.000 1.725 35 W CB 0.149 29.453 29.460 -0.259 0.000 1.103 35 W HN 0.562 nan 8.180 nan 0.000 0.670 36 E N -0.570 119.789 120.200 0.265 0.000 2.171 36 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 36 E C 1.718 178.482 176.600 0.274 0.000 0.997 36 E CA 1.822 58.396 56.400 0.290 0.000 0.810 36 E CB -0.612 29.324 29.700 0.393 0.000 0.738 36 E HN 0.050 nan 8.360 nan 0.000 0.467 37 S N 0.613 116.461 115.700 0.247 0.000 2.387 37 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 37 S C 1.811 176.555 174.600 0.241 0.000 1.026 37 S CA 1.209 59.537 58.200 0.213 0.000 0.972 37 S CB -0.042 63.253 63.200 0.159 0.000 0.814 37 S HN 0.228 nan 8.310 nan 0.000 0.477 38 Q N 0.910 120.859 119.800 0.249 0.000 2.172 38 Q HA 0.192 4.532 4.340 -0.000 0.000 0.200 38 Q C 2.058 178.188 176.000 0.216 0.000 0.964 38 Q CA 1.031 57.008 55.803 0.290 0.000 0.855 38 Q CB -0.329 28.667 28.738 0.430 0.000 0.918 38 Q HN 0.502 nan 8.270 nan 0.000 0.444 39 M N -0.568 119.008 119.600 -0.040 0.000 2.132 39 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 39 M C 2.074 178.577 176.300 0.338 0.000 1.065 39 M CA 1.273 56.540 55.300 -0.054 0.000 1.122 39 M CB -0.197 32.211 32.600 -0.320 0.000 1.365 39 M HN 0.242 nan 8.290 nan 0.000 0.411 40 I N -0.203 120.616 120.570 0.416 0.000 2.315 40 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 40 I C 2.296 178.597 176.117 0.305 0.000 1.117 40 I CA 1.279 62.802 61.300 0.371 0.000 1.404 40 I CB -0.058 38.102 38.000 0.268 0.000 1.071 40 I HN 0.170 nan 8.210 nan 0.000 0.419 41 F N 1.439 121.505 119.950 0.194 0.000 2.075 41 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 41 F C 2.092 178.023 175.800 0.218 0.000 1.113 41 F CA 1.894 60.001 58.000 0.178 0.000 1.218 41 F CB -0.383 38.716 39.000 0.165 0.000 0.984 41 F HN -0.062 nan 8.300 nan 0.000 0.472 42 L N -0.306 121.093 121.223 0.293 0.000 2.156 42 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 42 L C 2.706 179.747 176.870 0.284 0.000 1.095 42 L CA 0.948 55.941 54.840 0.255 0.000 0.770 42 L CB -1.095 41.194 42.059 0.383 0.000 0.914 42 L HN 0.253 nan 8.230 nan 0.000 0.439 43 A N 0.124 123.107 122.820 0.273 0.000 1.969 43 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 43 A C 2.485 180.138 177.584 0.116 0.000 1.169 43 A CA 1.472 53.653 52.037 0.240 0.000 0.635 43 A CB -0.520 18.662 19.000 0.304 0.000 0.810 43 A HN 0.375 nan 8.150 nan 0.000 0.445 44 A N -1.248 121.609 122.820 0.062 0.000 2.067 44 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 44 A C 1.836 179.377 177.584 -0.071 0.000 1.158 44 A CA 1.180 53.208 52.037 -0.016 0.000 0.661 44 A CB -0.222 18.756 19.000 -0.036 0.000 0.801 44 A HN 0.469 nan 8.150 nan 0.000 0.452 45 Q N -1.193 118.561 119.800 -0.077 0.000 2.320 45 Q HA 0.200 4.540 4.340 -0.000 0.000 0.201 45 Q C 0.869 176.790 176.000 -0.131 0.000 0.910 45 Q CA 0.687 56.443 55.803 -0.079 0.000 0.946 45 Q CB 0.347 29.068 28.738 -0.028 0.000 1.062 45 Q HN 0.936 nan 8.270 nan 0.000 0.503 46 G N 0.324 109.032 108.800 -0.152 0.000 2.135 46 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.183 46 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.183 46 G C -0.505 174.066 174.900 -0.549 0.000 1.004 46 G CA -0.401 44.506 45.100 -0.323 0.000 0.677 46 G HN 0.248 nan 8.290 nan 0.000 0.512 47 Y N -0.721 119.595 120.300 0.027 0.000 2.587 47 Y HA 0.745 5.295 4.550 -0.000 0.000 0.337 47 Y C 0.740 176.682 175.900 0.069 0.000 1.065 47 Y CA -1.180 56.944 58.100 0.040 0.000 1.126 47 Y CB 1.134 39.629 38.460 0.058 0.000 1.279 47 Y HN 0.172 nan 8.280 nan 0.000 0.489 48 R N 1.740 122.367 120.500 0.211 0.000 2.254 48 R HA 0.624 4.964 4.340 -0.000 0.000 0.318 48 R C -1.595 174.812 176.300 0.178 0.000 1.031 48 R CA -0.627 55.568 56.100 0.159 0.000 0.905 48 R CB 0.643 30.996 30.300 0.088 0.000 1.050 48 R HN 0.609 nan 8.270 nan 0.000 0.456 49 V N 3.150 123.180 119.914 0.193 0.000 2.448 49 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 49 V C -0.360 175.759 176.094 0.042 0.000 1.025 49 V CA -0.839 61.584 62.300 0.205 0.000 0.859 49 V CB 1.451 33.426 31.823 0.252 0.000 0.988 49 V HN 0.683 nan 8.190 nan 0.000 0.431 50 I N 4.264 124.883 120.570 0.082 0.000 2.465 50 I HA 0.873 5.043 4.170 -0.000 0.000 0.291 50 I C 0.143 176.312 176.117 0.086 0.000 1.014 50 I CA -0.686 60.626 61.300 0.020 0.000 1.093 50 I CB 2.092 40.080 38.000 -0.021 0.000 1.267 50 I HN 0.957 nan 8.210 nan 0.000 0.431 51 A N 5.526 128.372 122.820 0.043 0.000 2.414 51 A HA 0.640 4.960 4.320 -0.000 0.000 0.286 51 A C -0.915 176.806 177.584 0.229 0.000 1.073 51 A CA -0.634 51.487 52.037 0.139 0.000 0.727 51 A CB 0.627 19.635 19.000 0.013 0.000 1.215 51 A HN 0.780 nan 8.150 nan 0.000 0.430 52 H N 0.475 119.623 119.070 0.130 0.000 2.544 52 H HA 0.653 5.209 4.556 -0.000 0.000 0.342 52 H C -1.532 173.966 175.328 0.282 0.000 1.185 52 H CA -1.048 55.112 56.048 0.187 0.000 1.264 52 H CB 0.936 30.770 29.762 0.119 0.000 1.607 52 H HN 0.386 nan 8.280 nan 0.000 0.550 53 D N 1.202 121.760 120.400 0.264 0.000 2.249 53 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 53 D C 0.645 177.065 176.300 0.199 0.000 1.114 53 D CA -0.465 53.664 54.000 0.214 0.000 0.854 53 D CB 1.481 42.435 40.800 0.258 0.000 1.132 53 D HN 0.444 nan 8.370 nan 0.000 0.461 54 R N 1.748 122.361 120.500 0.187 0.000 2.756 54 R HA 0.010 4.350 4.340 -0.000 0.000 0.264 54 R C 0.381 176.788 176.300 0.179 0.000 1.026 54 R CA -0.482 55.595 56.100 -0.039 0.000 1.121 54 R CB 0.629 30.590 30.300 -0.565 0.000 0.999 54 R HN 0.476 nan 8.270 nan 0.000 0.449 55 R N 2.020 122.652 120.500 0.219 0.000 2.583 55 R HA 0.100 4.440 4.340 -0.000 0.000 0.274 55 R C 0.621 177.150 176.300 0.382 0.000 0.998 55 R CA 0.545 56.819 56.100 0.290 0.000 1.081 55 R CB 0.110 30.590 30.300 0.299 0.000 0.940 55 R HN 0.851 nan 8.270 nan 0.000 0.413 56 G N 1.145 110.111 108.800 0.277 0.000 2.148 56 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 56 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 56 G C -0.607 174.299 174.900 0.009 0.000 0.981 56 G CA 0.714 45.915 45.100 0.168 0.000 0.670 56 G HN 0.852 nan 8.290 nan 0.000 0.528 57 H N -1.063 118.031 119.070 0.041 0.000 2.731 57 H HA 0.618 5.174 4.556 -0.000 0.000 0.368 57 H C 1.150 176.432 175.328 -0.077 0.000 1.168 57 H CA 0.654 56.675 56.048 -0.046 0.000 1.181 57 H CB 1.239 30.984 29.762 -0.028 0.000 1.743 57 H HN 1.053 nan 8.280 nan 0.000 0.547 58 G N 1.070 109.824 108.800 -0.076 0.000 2.651 58 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.315 58 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.315 58 G C 0.956 175.801 174.900 -0.092 0.000 1.258 58 G CA 0.934 45.962 45.100 -0.120 0.000 1.002 58 G HN 0.672 nan 8.290 nan 0.000 0.551 59 R N 0.779 121.217 120.500 -0.104 0.000 2.317 59 R HA 0.379 4.719 4.340 -0.000 0.000 0.208 59 R C 1.289 177.617 176.300 0.047 0.000 0.914 59 R CA 0.503 56.526 56.100 -0.128 0.000 1.060 59 R CB 0.167 30.160 30.300 -0.511 0.000 1.015 59 R HN 0.315 nan 8.270 nan 0.000 0.498 60 S N 0.706 116.488 115.700 0.136 0.000 2.600 60 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 60 S C 0.447 175.116 174.600 0.116 0.000 1.325 60 S CA -0.599 57.707 58.200 0.176 0.000 1.002 60 S CB 1.156 64.487 63.200 0.219 0.000 0.921 60 S HN 0.362 nan 8.310 nan 0.000 0.554 61 S N 1.301 117.069 115.700 0.113 0.000 2.596 61 S HA 0.150 4.620 4.470 -0.000 0.000 0.260 61 S C -0.427 174.238 174.600 0.109 0.000 1.336 61 S CA -0.458 57.796 58.200 0.091 0.000 0.993 61 S CB 0.050 63.297 63.200 0.078 0.000 0.923 61 S HN 0.681 nan 8.310 nan 0.000 0.567 62 Q N 1.362 121.225 119.800 0.104 0.000 2.788 62 Q HA 0.345 4.685 4.340 -0.000 0.000 0.261 62 Q C -2.452 173.640 176.000 0.152 0.000 1.029 62 Q CA -1.700 54.177 55.803 0.123 0.000 0.848 62 Q CB 0.930 29.729 28.738 0.102 0.000 1.185 62 Q HN 0.593 nan 8.270 nan 0.000 0.482 63 P HA -0.128 nan 4.420 nan 0.000 0.271 63 P C 0.193 177.625 177.300 0.220 0.000 1.216 63 P CA -0.250 62.956 63.100 0.178 0.000 0.776 63 P CB 1.094 32.883 31.700 0.148 0.000 0.881 64 W N 2.900 124.235 121.300 0.059 0.000 2.392 64 W HA -0.076 4.583 4.660 -0.000 0.000 0.279 64 W C -0.426 176.128 176.519 0.059 0.000 1.225 64 W CA 0.784 58.160 57.345 0.053 0.000 1.233 64 W CB 0.307 29.788 29.460 0.034 0.000 1.122 64 W HN 0.229 nan 8.180 nan 0.000 0.561 65 S N -1.623 114.131 115.700 0.090 0.000 2.689 65 S HA 0.542 5.011 4.470 -0.000 0.000 0.306 65 S C 0.318 174.924 174.600 0.010 0.000 1.104 65 S CA 0.074 58.269 58.200 -0.009 0.000 0.973 65 S CB 1.481 64.732 63.200 0.085 0.000 1.121 65 S HN 0.357 nan 8.310 nan 0.000 0.523 66 G N 1.925 110.708 108.800 -0.028 0.000 2.160 66 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 66 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 66 G C -0.355 174.509 174.900 -0.061 0.000 1.022 66 G CA -0.389 44.692 45.100 -0.031 0.000 0.741 66 G HN 0.602 nan 8.290 nan 0.000 0.508 67 N N 1.780 120.438 118.700 -0.070 0.000 3.034 67 N HA 0.400 5.140 4.740 -0.000 0.000 0.265 67 N C -0.290 175.047 175.510 -0.289 0.000 1.166 67 N CA 0.845 53.880 53.050 -0.025 0.000 1.081 67 N CB 0.672 39.225 38.487 0.111 0.000 1.378 67 N HN 0.821 nan 8.380 nan 0.000 0.520 68 D N -1.539 118.424 120.400 -0.727 0.000 2.615 68 D HA 0.231 4.871 4.640 -0.000 0.000 0.267 68 D C 0.989 176.768 176.300 -0.868 0.000 1.236 68 D CA -0.684 52.948 54.000 -0.614 0.000 0.839 68 D CB 0.781 41.400 40.800 -0.301 0.000 1.380 68 D HN -0.264 nan 8.370 nan 0.000 0.433 69 M N 0.358 119.740 119.600 -0.364 0.000 2.175 69 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 69 M C 0.557 176.857 176.300 -0.001 0.000 1.063 69 M CA 1.276 56.546 55.300 -0.050 0.000 1.119 69 M CB -0.816 31.878 32.600 0.156 0.000 1.377 69 M HN 0.506 nan 8.290 nan 0.000 0.415 70 D N 0.115 120.480 120.400 -0.058 0.000 2.123 70 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 70 D C 1.913 178.239 176.300 0.044 0.000 0.992 70 D CA 1.658 55.662 54.000 0.007 0.000 0.833 70 D CB -0.306 40.476 40.800 -0.031 0.000 0.954 70 D HN 0.305 nan 8.370 nan 0.000 0.455 71 T N 0.391 114.918 114.554 -0.045 0.000 2.737 71 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 71 T C 1.748 176.543 174.700 0.158 0.000 1.038 71 T CA 0.753 62.866 62.100 0.022 0.000 1.144 71 T CB -0.429 68.412 68.868 -0.046 0.000 0.866 71 T HN 0.098 nan 8.240 nan 0.000 0.434 72 Y N 1.941 122.318 120.300 0.129 0.000 2.114 72 Y HA -0.102 4.447 4.550 -0.000 0.000 0.282 72 Y C 2.833 178.827 175.900 0.157 0.000 1.165 72 Y CA 0.232 58.417 58.100 0.142 0.000 1.148 72 Y CB -1.540 36.998 38.460 0.131 0.000 0.972 72 Y HN 0.221 nan 8.280 nan 0.000 0.504 73 A N 0.102 123.123 122.820 0.336 0.000 1.902 73 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 73 A C 1.955 179.717 177.584 0.296 0.000 1.181 73 A CA 2.058 54.292 52.037 0.328 0.000 0.623 73 A CB -0.724 18.477 19.000 0.335 0.000 0.818 73 A HN 0.374 nan 8.150 nan 0.000 0.443 74 D N -0.072 120.492 120.400 0.272 0.000 2.183 74 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 74 D C 1.274 177.658 176.300 0.141 0.000 0.969 74 D CA 1.103 55.248 54.000 0.241 0.000 0.842 74 D CB -0.351 40.591 40.800 0.236 0.000 0.957 74 D HN 0.355 nan 8.370 nan 0.000 0.484 75 D N 0.139 120.638 120.400 0.164 0.000 2.117 75 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 75 D C 2.083 178.411 176.300 0.047 0.000 0.982 75 D CA 0.311 54.406 54.000 0.157 0.000 0.828 75 D CB -0.264 40.667 40.800 0.219 0.000 0.967 75 D HN 0.124 nan 8.370 nan 0.000 0.464 76 L N 0.808 122.012 121.223 -0.031 0.000 2.083 76 L HA -0.041 4.298 4.340 -0.000 0.000 0.209 76 L C 2.019 178.657 176.870 -0.386 0.000 1.083 76 L CA 1.668 56.317 54.840 -0.318 0.000 0.752 76 L CB -0.793 41.095 42.059 -0.284 0.000 0.899 76 L HN -0.028 nan 8.230 nan 0.000 0.433 77 A N -1.071 121.615 122.820 -0.224 0.000 1.902 77 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 77 A C 2.206 179.682 177.584 -0.181 0.000 1.181 77 A CA 1.815 53.715 52.037 -0.228 0.000 0.623 77 A CB -0.552 18.119 19.000 -0.549 0.000 0.818 77 A HN 0.663 nan 8.150 nan 0.000 0.443 78 Q N -1.225 118.531 119.800 -0.073 0.000 2.167 78 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 78 Q C 2.045 177.871 176.000 -0.290 0.000 0.970 78 Q CA 1.216 57.031 55.803 0.020 0.000 0.855 78 Q CB -0.254 28.674 28.738 0.317 0.000 0.911 78 Q HN 0.616 nan 8.270 nan 0.000 0.438 79 L N 0.590 121.572 121.223 -0.403 0.000 2.027 79 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 79 L C 1.935 178.456 176.870 -0.581 0.000 1.074 79 L CA 1.568 55.961 54.840 -0.745 0.000 0.745 79 L CB -0.338 41.352 42.059 -0.614 0.000 0.898 79 L HN 0.156 nan 8.230 nan 0.000 0.433 80 I N -0.346 119.947 120.570 -0.462 0.000 2.163 80 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 80 I C 2.405 178.362 176.117 -0.268 0.000 1.085 80 I CA 1.715 62.795 61.300 -0.367 0.000 1.347 80 I CB -0.343 37.429 38.000 -0.381 0.000 1.044 80 I HN 0.365 nan 8.210 nan 0.000 0.408 81 E N -0.440 119.632 120.200 -0.214 0.000 2.106 81 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 81 E C 2.047 178.556 176.600 -0.152 0.000 0.984 81 E CA 1.219 57.540 56.400 -0.131 0.000 0.806 81 E CB -0.194 29.471 29.700 -0.058 0.000 0.750 81 E HN 0.498 nan 8.360 nan 0.000 0.458 82 H N 0.607 119.455 119.070 -0.370 0.000 2.353 82 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 82 H C 1.616 176.764 175.328 -0.301 0.000 1.090 82 H CA 1.387 57.198 56.048 -0.395 0.000 1.327 82 H CB -0.034 29.184 29.762 -0.906 0.000 1.383 82 H HN 0.072 nan 8.280 nan 0.000 0.508 83 L N -0.238 120.735 121.223 -0.417 0.000 2.554 83 L HA 0.021 4.361 4.340 -0.000 0.000 0.226 83 L C 0.548 177.271 176.870 -0.246 0.000 1.137 83 L CA 0.667 55.288 54.840 -0.365 0.000 0.863 83 L CB -0.085 41.790 42.059 -0.307 0.000 0.985 83 L HN 0.317 nan 8.230 nan 0.000 0.451 84 D N 1.189 121.462 120.400 -0.211 0.000 2.689 84 D HA -0.196 4.444 4.640 -0.000 0.000 0.237 84 D C -0.076 176.151 176.300 -0.123 0.000 1.148 84 D CA 0.517 54.432 54.000 -0.141 0.000 0.656 84 D CB -0.957 39.771 40.800 -0.120 0.000 1.050 84 D HN 0.154 nan 8.370 nan 0.000 0.426 85 L N 0.056 121.194 121.223 -0.142 0.000 2.439 85 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 85 L C 1.112 177.926 176.870 -0.093 0.000 1.179 85 L CA 0.037 54.802 54.840 -0.126 0.000 0.828 85 L CB 0.715 42.678 42.059 -0.160 0.000 1.106 85 L HN -0.004 nan 8.230 nan 0.000 0.467 86 R N 0.836 121.289 120.500 -0.079 0.000 2.725 86 R HA 0.303 4.643 4.340 -0.000 0.000 0.277 86 R C -0.826 175.436 176.300 -0.063 0.000 0.987 86 R CA -0.744 55.320 56.100 -0.061 0.000 0.901 86 R CB 1.381 31.652 30.300 -0.049 0.000 1.207 86 R HN 0.570 nan 8.270 nan 0.000 0.463 87 D N 0.272 120.638 120.400 -0.058 0.000 2.772 87 D HA -0.187 4.452 4.640 -0.000 0.000 0.233 87 D C -0.737 175.507 176.300 -0.093 0.000 1.143 87 D CA 1.362 55.323 54.000 -0.065 0.000 0.700 87 D CB -0.633 40.136 40.800 -0.051 0.000 1.076 87 D HN 0.626 nan 8.370 nan 0.000 0.430 88 A N -0.199 122.553 122.820 -0.113 0.000 2.322 88 A HA 0.525 4.845 4.320 -0.000 0.000 0.269 88 A C 0.487 177.935 177.584 -0.227 0.000 1.094 88 A CA -0.324 51.611 52.037 -0.170 0.000 0.807 88 A CB 1.200 20.086 19.000 -0.189 0.000 1.047 88 A HN 0.084 nan 8.150 nan 0.000 0.487 89 V N 3.263 122.969 119.914 -0.347 0.000 2.347 89 V HA 0.289 4.409 4.120 -0.000 0.000 0.280 89 V C -0.250 175.433 176.094 -0.684 0.000 1.021 89 V CA -0.175 61.817 62.300 -0.515 0.000 0.847 89 V CB 0.934 32.345 31.823 -0.687 0.000 0.990 89 V HN 0.675 nan 8.190 nan 0.000 0.444 90 L N 5.759 126.674 121.223 -0.515 0.000 2.265 90 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 90 L C -0.990 175.649 176.870 -0.385 0.000 1.033 90 L CA -0.208 54.368 54.840 -0.441 0.000 0.814 90 L CB 0.872 42.806 42.059 -0.209 0.000 1.203 90 L HN 0.422 nan 8.230 nan 0.000 0.423 91 F N 1.296 121.036 119.950 -0.350 0.000 2.444 91 F HA 0.644 5.171 4.527 -0.000 0.000 0.342 91 F C 0.780 176.550 175.800 -0.050 0.000 1.121 91 F CA -1.163 56.685 58.000 -0.253 0.000 0.997 91 F CB 1.995 40.697 39.000 -0.497 0.000 1.130 91 F HN 0.354 nan 8.300 nan 0.000 0.454 92 G N 2.779 111.771 108.800 0.319 0.000 2.530 92 G HA2 0.519 4.478 3.960 -0.000 0.000 0.316 92 G HA3 0.519 4.478 3.960 -0.000 0.000 0.316 92 G C -2.071 173.082 174.900 0.423 0.000 1.298 92 G CA -0.550 44.749 45.100 0.332 0.000 0.948 92 G HN 0.430 nan 8.290 nan 0.000 0.486 93 F N 3.465 123.622 119.950 0.345 0.000 2.427 93 F HA 0.585 5.112 4.527 -0.000 0.000 0.346 93 F C 0.957 176.717 175.800 -0.066 0.000 1.120 93 F CA 0.488 58.509 58.000 0.034 0.000 1.033 93 F CB 1.744 40.571 39.000 -0.288 0.000 1.126 93 F HN 0.796 nan 8.300 nan 0.000 0.462 94 S N 3.176 118.404 115.700 -0.787 0.000 4.139 94 S HA -0.357 4.113 4.470 -0.000 0.000 0.603 94 S C 1.575 176.028 174.600 -0.244 0.000 1.897 94 S CA 1.878 59.745 58.200 -0.556 0.000 4.241 94 S CB -1.679 61.142 63.200 -0.632 0.000 0.221 94 S HN 0.911 nan 8.310 nan 0.000 0.488 95 T N 2.059 116.529 114.554 -0.139 0.000 2.803 95 T HA -0.006 4.344 4.350 -0.000 0.000 0.269 95 T C 1.717 176.387 174.700 -0.049 0.000 1.052 95 T CA 1.933 64.010 62.100 -0.037 0.000 1.136 95 T CB -1.004 67.911 68.868 0.079 0.000 0.864 95 T HN 0.893 nan 8.240 nan 0.000 0.467 96 G N 0.482 109.256 108.800 -0.043 0.000 2.534 96 G HA2 0.065 4.025 3.960 -0.000 0.000 0.217 96 G HA3 0.065 4.025 3.960 -0.000 0.000 0.217 96 G C 1.620 176.519 174.900 -0.002 0.000 1.128 96 G CA 0.711 45.799 45.100 -0.021 0.000 0.784 96 G HN 0.561 nan 8.290 nan 0.000 0.542 97 G N 0.813 109.577 108.800 -0.059 0.000 2.422 97 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 97 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 97 G C 1.684 176.430 174.900 -0.258 0.000 1.140 97 G CA 1.203 46.239 45.100 -0.106 0.000 0.775 97 G HN 0.483 nan 8.290 nan 0.000 0.545 98 G N 0.504 109.061 108.800 -0.404 0.000 2.402 98 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 98 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 98 G C 1.480 176.244 174.900 -0.227 0.000 1.162 98 G CA 1.139 45.704 45.100 -0.891 0.000 0.777 98 G HN 0.526 nan 8.290 nan 0.000 0.539 99 E N 0.021 120.229 120.200 0.013 0.000 2.038 99 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 99 E C 2.632 179.326 176.600 0.158 0.000 1.000 99 E CA 1.443 57.939 56.400 0.161 0.000 0.803 99 E CB -0.176 29.595 29.700 0.118 0.000 0.750 99 E HN 0.217 nan 8.360 nan 0.000 0.448 100 V N 1.281 121.246 119.914 0.085 0.000 2.287 100 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 100 V C 2.486 178.670 176.094 0.149 0.000 1.053 100 V CA 1.951 64.321 62.300 0.116 0.000 1.027 100 V CB -0.879 30.978 31.823 0.057 0.000 0.646 100 V HN 0.493 nan 8.190 nan 0.000 0.447 101 A N 0.104 122.953 122.820 0.048 0.000 1.902 101 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 101 A C 2.304 179.996 177.584 0.179 0.000 1.181 101 A CA 2.228 54.309 52.037 0.073 0.000 0.623 101 A CB -0.535 18.440 19.000 -0.042 0.000 0.818 101 A HN 0.447 nan 8.150 nan 0.000 0.443 102 R N -1.378 119.283 120.500 0.268 0.000 2.115 102 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 102 R C 1.872 178.309 176.300 0.228 0.000 1.111 102 R CA 1.763 58.033 56.100 0.284 0.000 0.976 102 R CB -1.093 29.425 30.300 0.363 0.000 0.870 102 R HN 0.632 nan 8.270 nan 0.000 0.445 103 Y N 0.313 120.711 120.300 0.163 0.000 2.128 103 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 103 Y C 1.773 177.782 175.900 0.181 0.000 1.154 103 Y CA 1.992 60.198 58.100 0.178 0.000 1.149 103 Y CB -0.297 38.203 38.460 0.066 0.000 0.976 103 Y HN 0.051 nan 8.280 nan 0.000 0.505 104 I N 0.016 120.538 120.570 -0.081 0.000 2.226 104 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 104 I C 2.670 178.715 176.117 -0.120 0.000 1.100 104 I CA 1.436 62.639 61.300 -0.161 0.000 1.374 104 I CB -1.016 36.988 38.000 0.008 0.000 1.057 104 I HN 0.405 nan 8.210 nan 0.000 0.413 105 G N 0.547 109.330 108.800 -0.029 0.000 2.422 105 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 105 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 105 G C 1.837 176.681 174.900 -0.092 0.000 1.146 105 G CA 0.475 45.556 45.100 -0.030 0.000 0.769 105 G HN 0.319 nan 8.290 nan 0.000 0.547 106 R N -1.384 119.043 120.500 -0.122 0.000 2.173 106 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 106 R C 1.610 177.613 176.300 -0.496 0.000 1.035 106 R CA 0.678 56.614 56.100 -0.273 0.000 1.004 106 R CB 0.072 30.214 30.300 -0.263 0.000 0.917 106 R HN 0.409 nan 8.270 nan 0.000 0.462 107 H N -1.322 117.566 119.070 -0.304 0.000 3.440 107 H HA 0.254 4.810 4.556 -0.000 0.000 0.259 107 H C 0.831 175.975 175.328 -0.307 0.000 1.120 107 H CA 0.608 56.456 56.048 -0.333 0.000 1.191 107 H CB 1.460 30.904 29.762 -0.529 0.000 1.537 107 H HN 0.304 nan 8.280 nan 0.000 0.547 108 G N 1.176 109.854 108.800 -0.203 0.000 2.760 108 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 108 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 108 G C 0.603 175.436 174.900 -0.111 0.000 1.359 108 G CA 0.102 45.129 45.100 -0.123 0.000 0.861 108 G HN 0.307 nan 8.290 nan 0.000 0.541 109 T N -2.899 111.629 114.554 -0.043 0.000 3.266 109 T HA 0.656 5.006 4.350 -0.000 0.000 0.278 109 T C 1.947 176.650 174.700 0.005 0.000 1.010 109 T CA 1.066 63.164 62.100 -0.003 0.000 0.909 109 T CB 0.779 69.648 68.868 0.001 0.000 1.122 109 T HN 2.028 nan 8.240 nan 0.000 0.536 110 A N 2.393 125.214 122.820 0.001 0.000 1.978 110 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 110 A C 2.324 179.912 177.584 0.007 0.000 1.170 110 A CA 0.923 52.962 52.037 0.002 0.000 0.636 110 A CB -0.384 18.617 19.000 0.002 0.000 0.810 110 A HN 0.524 nan 8.150 nan 0.000 0.448 111 R N -1.093 119.425 120.500 0.029 0.000 2.393 111 R HA 0.241 4.581 4.340 -0.000 0.000 0.244 111 R C -0.858 175.438 176.300 -0.006 0.000 0.920 111 R CA -0.062 56.044 56.100 0.009 0.000 1.076 111 R CB 0.590 30.904 30.300 0.023 0.000 1.119 111 R HN 0.284 nan 8.270 nan 0.000 0.524 112 V N 0.611 120.532 119.914 0.011 0.000 2.384 112 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 112 V C 0.726 176.799 176.094 -0.035 0.000 1.020 112 V CA -0.260 62.032 62.300 -0.012 0.000 0.850 112 V CB 1.474 33.323 31.823 0.043 0.000 0.987 112 V HN 0.182 nan 8.190 nan 0.000 0.436 113 A N 5.006 127.783 122.820 -0.071 0.000 1.911 113 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 113 A C 0.868 178.405 177.584 -0.079 0.000 1.189 113 A CA 0.909 52.899 52.037 -0.078 0.000 0.639 113 A CB 0.218 19.154 19.000 -0.106 0.000 0.839 113 A HN 0.727 nan 8.150 nan 0.000 0.449 114 K N -2.670 117.676 120.400 -0.090 0.000 2.548 114 K HA 0.684 5.004 4.320 -0.000 0.000 0.282 114 K C -1.273 175.341 176.600 0.024 0.000 1.006 114 K CA -0.298 55.980 56.287 -0.016 0.000 0.892 114 K CB 2.174 34.603 32.500 -0.119 0.000 1.499 114 K HN 0.291 nan 8.250 nan 0.000 0.433 115 A N 0.054 122.986 122.820 0.186 0.000 2.566 115 A HA 0.911 5.231 4.320 -0.000 0.000 0.292 115 A C -1.226 176.468 177.584 0.183 0.000 1.112 115 A CA -0.543 51.551 52.037 0.096 0.000 0.707 115 A CB 2.128 21.171 19.000 0.073 0.000 1.302 115 A HN 0.688 nan 8.150 nan 0.000 0.409 116 G N -0.256 108.668 108.800 0.206 0.000 2.731 116 G HA2 0.578 4.538 3.960 -0.000 0.000 0.298 116 G HA3 0.578 4.538 3.960 -0.000 0.000 0.298 116 G C -1.605 173.373 174.900 0.131 0.000 1.424 116 G CA -0.465 44.746 45.100 0.186 0.000 1.029 116 G HN 0.669 nan 8.290 nan 0.000 0.518 117 L N 3.366 124.592 121.223 0.004 0.000 2.318 117 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 117 L C -0.700 176.130 176.870 -0.068 0.000 1.008 117 L CA -0.886 53.941 54.840 -0.022 0.000 0.846 117 L CB 1.518 43.548 42.059 -0.049 0.000 1.220 117 L HN 0.259 nan 8.230 nan 0.000 0.423 118 I N 2.172 122.707 120.570 -0.059 0.000 2.330 118 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 118 I C 1.000 176.869 176.117 -0.414 0.000 1.001 118 I CA -0.380 60.836 61.300 -0.141 0.000 1.193 118 I CB 1.143 39.210 38.000 0.112 0.000 1.345 118 I HN 0.634 nan 8.210 nan 0.000 0.461 119 S N 3.186 118.506 115.700 -0.634 0.000 3.521 119 S HA -0.189 4.281 4.470 -0.000 0.000 0.362 119 S C 0.648 174.849 174.600 -0.665 0.000 1.044 119 S CA 0.940 58.492 58.200 -1.080 0.000 1.091 119 S CB -1.210 61.278 63.200 -1.186 0.000 0.908 119 S HN 0.916 nan 8.310 nan 0.000 0.473 120 A N 0.628 123.271 122.820 -0.295 0.000 2.302 120 A HA 0.693 5.013 4.320 -0.000 0.000 0.285 120 A C 1.521 179.060 177.584 -0.076 0.000 1.105 120 A CA -0.181 51.739 52.037 -0.195 0.000 0.816 120 A CB 0.617 19.523 19.000 -0.157 0.000 1.067 120 A HN 1.160 nan 8.150 nan 0.000 0.489 121 V N -1.282 118.545 119.914 -0.145 0.000 2.594 121 V HA 0.007 4.127 4.120 -0.000 0.000 0.253 121 V C -1.602 174.469 176.094 -0.038 0.000 1.069 121 V CA 0.471 62.731 62.300 -0.067 0.000 1.082 121 V CB -2.062 29.758 31.823 -0.006 0.000 0.680 121 V HN 0.603 nan 8.190 nan 0.000 0.469 122 P HA 0.195 nan 4.420 nan 0.000 0.269 122 P C -2.224 175.089 177.300 0.022 0.000 1.215 122 P CA -1.103 61.989 63.100 -0.012 0.000 0.780 122 P CB 0.100 31.711 31.700 -0.149 0.000 0.898 123 P HA 0.080 nan 4.420 nan 0.000 0.217 123 P C -0.342 177.102 177.300 0.240 0.000 1.154 123 P CA 1.005 64.201 63.100 0.160 0.000 0.841 123 P CB 0.386 32.134 31.700 0.080 0.000 0.790 124 L N -2.232 119.073 121.223 0.135 0.000 2.676 124 L HA 0.314 4.654 4.340 -0.000 0.000 0.262 124 L C 0.418 177.329 176.870 0.068 0.000 0.932 124 L CA -0.143 54.755 54.840 0.096 0.000 0.932 124 L CB 0.905 42.979 42.059 0.025 0.000 1.355 124 L HN -0.251 nan 8.230 nan 0.000 0.421 125 M N 2.987 122.627 119.600 0.066 0.000 2.334 125 M HA 0.083 4.563 4.480 -0.000 0.000 0.266 125 M C 0.334 176.717 176.300 0.138 0.000 1.082 125 M CA 0.664 56.025 55.300 0.101 0.000 1.141 125 M CB 0.070 32.732 32.600 0.104 0.000 1.380 125 M HN 0.547 nan 8.290 nan 0.000 0.440 126 L N 1.982 123.234 121.223 0.048 0.000 2.416 126 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 126 L C 0.427 177.348 176.870 0.085 0.000 1.161 126 L CA 0.348 55.255 54.840 0.112 0.000 0.845 126 L CB 0.267 42.313 42.059 -0.022 0.000 1.119 126 L HN -0.013 nan 8.230 nan 0.000 0.464 127 K N 3.405 123.867 120.400 0.103 0.000 2.383 127 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 127 K C -0.454 176.162 176.600 0.026 0.000 1.051 127 K CA 0.310 56.626 56.287 0.049 0.000 0.974 127 K CB 0.168 32.691 32.500 0.038 0.000 0.968 127 K HN 0.913 nan 8.250 nan 0.000 0.475 128 T N -0.481 114.079 114.554 0.010 0.000 2.696 128 T HA 0.134 4.484 4.350 -0.000 0.000 0.291 128 T C 0.889 175.586 174.700 -0.005 0.000 1.095 128 T CA -0.772 61.326 62.100 -0.002 0.000 1.026 128 T CB 1.227 70.087 68.868 -0.013 0.000 1.390 128 T HN 0.620 nan 8.240 nan 0.000 0.513 129 E N 0.309 120.503 120.200 -0.010 0.000 2.150 129 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 129 E C 2.038 178.632 176.600 -0.010 0.000 0.985 129 E CA 1.440 57.834 56.400 -0.010 0.000 0.814 129 E CB -0.627 29.066 29.700 -0.011 0.000 0.752 129 E HN 0.727 nan 8.360 nan 0.000 0.466 130 A N 0.264 123.077 122.820 -0.012 0.000 2.072 130 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 130 A C 1.302 178.880 177.584 -0.010 0.000 1.156 130 A CA 0.750 52.779 52.037 -0.013 0.000 0.701 130 A CB -0.081 18.909 19.000 -0.017 0.000 0.816 130 A HN 0.235 nan 8.150 nan 0.000 0.458 131 N N -0.242 118.454 118.700 -0.007 0.000 2.818 131 N HA 0.220 4.960 4.740 -0.000 0.000 0.301 131 N C -1.997 173.514 175.510 0.001 0.000 1.821 131 N CA -1.864 51.185 53.050 -0.002 0.000 0.930 131 N CB 1.015 39.502 38.487 0.001 0.000 1.263 131 N HN 0.063 nan 8.380 nan 0.000 0.487 132 P HA -0.013 nan 4.420 nan 0.000 0.222 132 P C 1.004 178.303 177.300 -0.002 0.000 1.147 132 P CA 0.761 63.860 63.100 -0.002 0.000 0.790 132 P CB 0.185 31.882 31.700 -0.005 0.000 0.780 133 G N -0.335 108.463 108.800 -0.003 0.000 3.088 133 G HA2 0.205 4.165 3.960 -0.000 0.000 0.212 133 G HA3 0.205 4.165 3.960 -0.000 0.000 0.212 133 G C 0.868 175.769 174.900 0.002 0.000 1.173 133 G CA 0.148 45.245 45.100 -0.006 0.000 0.779 133 G HN 0.404 nan 8.290 nan 0.000 0.540 134 G N -0.348 108.462 108.800 0.017 0.000 2.588 134 G HA2 0.468 4.428 3.960 -0.000 0.000 0.278 134 G HA3 0.468 4.428 3.960 -0.000 0.000 0.278 134 G C -0.286 174.644 174.900 0.050 0.000 1.307 134 G CA -0.751 44.376 45.100 0.045 0.000 1.016 134 G HN 0.215 nan 8.290 nan 0.000 0.503 135 L N 1.116 122.400 121.223 0.102 0.000 2.334 135 L HA 0.293 4.633 4.340 -0.000 0.000 0.277 135 L C -1.930 174.973 176.870 0.056 0.000 1.075 135 L CA -1.696 53.164 54.840 0.033 0.000 0.804 135 L CB 1.956 44.002 42.059 -0.022 0.000 1.174 135 L HN 0.267 nan 8.230 nan 0.000 0.438 136 P HA 0.019 nan 4.420 nan 0.000 0.269 136 P C 0.412 177.701 177.300 -0.018 0.000 1.209 136 P CA -0.356 62.734 63.100 -0.017 0.000 0.776 136 P CB 0.572 32.240 31.700 -0.053 0.000 0.876 137 M N 2.703 122.345 119.600 0.070 0.000 2.195 137 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 137 M C 1.204 177.517 176.300 0.022 0.000 1.066 137 M CA 2.011 57.391 55.300 0.133 0.000 1.089 137 M CB -0.954 31.693 32.600 0.078 0.000 1.377 137 M HN 0.230 nan 8.290 nan 0.000 0.411 138 E N -0.644 119.530 120.200 -0.042 0.000 2.160 138 E HA -0.143 4.206 4.350 -0.000 0.000 0.195 138 E C 2.082 178.603 176.600 -0.132 0.000 0.991 138 E CA 1.422 57.785 56.400 -0.062 0.000 0.810 138 E CB -0.887 28.781 29.700 -0.054 0.000 0.742 138 E HN 0.422 nan 8.360 nan 0.000 0.466 139 V N 0.294 120.034 119.914 -0.289 0.000 2.295 139 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 139 V C 1.793 177.613 176.094 -0.457 0.000 1.049 139 V CA 1.775 63.803 62.300 -0.453 0.000 1.024 139 V CB -0.512 30.867 31.823 -0.741 0.000 0.648 139 V HN 0.192 nan 8.190 nan 0.000 0.447 140 F N 0.361 120.277 119.950 -0.056 0.000 2.259 140 F HA -0.079 4.447 4.527 -0.000 0.000 0.298 140 F C 2.259 177.992 175.800 -0.112 0.000 1.088 140 F CA 1.074 59.006 58.000 -0.113 0.000 1.358 140 F CB -0.882 38.009 39.000 -0.181 0.000 1.040 140 F HN 0.195 nan 8.300 nan 0.000 0.505 141 D N 0.252 120.678 120.400 0.044 0.000 2.144 141 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 141 D C 2.559 178.873 176.300 0.023 0.000 0.984 141 D CA 1.475 55.487 54.000 0.019 0.000 0.834 141 D CB -0.957 39.854 40.800 0.017 0.000 0.955 141 D HN 0.341 nan 8.370 nan 0.000 0.465 142 G N 1.254 110.055 108.800 0.001 0.000 2.440 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 142 G C 1.575 176.513 174.900 0.063 0.000 1.154 142 G CA 0.332 45.444 45.100 0.020 0.000 0.767 142 G HN 0.190 nan 8.290 nan 0.000 0.552 143 I N 0.542 121.151 120.570 0.065 0.000 2.315 143 I HA -0.033 4.137 4.170 -0.000 0.000 0.248 143 I C 2.771 178.972 176.117 0.141 0.000 1.117 143 I CA 0.853 62.233 61.300 0.135 0.000 1.404 143 I CB -0.934 37.145 38.000 0.132 0.000 1.071 143 I HN 0.185 nan 8.210 nan 0.000 0.419 144 R N 0.368 120.894 120.500 0.043 0.000 2.075 144 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 144 R C 2.266 178.707 176.300 0.236 0.000 1.126 144 R CA 1.278 57.400 56.100 0.036 0.000 0.963 144 R CB -0.323 29.891 30.300 -0.143 0.000 0.858 144 R HN 0.449 nan 8.270 nan 0.000 0.435 145 Q N 0.391 120.287 119.800 0.161 0.000 2.084 145 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 145 Q C 1.930 178.026 176.000 0.160 0.000 0.978 145 Q CA 1.763 57.660 55.803 0.156 0.000 0.844 145 Q CB -0.059 28.740 28.738 0.102 0.000 0.898 145 Q HN 0.363 nan 8.270 nan 0.000 0.426 146 A N -0.084 122.828 122.820 0.154 0.000 1.969 146 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 146 A C 2.229 179.920 177.584 0.179 0.000 1.169 146 A CA 1.447 53.572 52.037 0.147 0.000 0.635 146 A CB -0.487 18.599 19.000 0.143 0.000 0.810 146 A HN 0.418 nan 8.150 nan 0.000 0.445 147 S N -0.003 115.854 115.700 0.261 0.000 2.359 147 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 147 S C 1.801 176.629 174.600 0.379 0.000 1.035 147 S CA 1.623 60.029 58.200 0.344 0.000 1.018 147 S CB -0.430 63.070 63.200 0.500 0.000 0.876 147 S HN 0.535 nan 8.310 nan 0.000 0.448 148 L N 0.738 122.162 121.223 0.335 0.000 2.156 148 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 148 L C 2.696 179.676 176.870 0.183 0.000 1.095 148 L CA 0.981 55.984 54.840 0.273 0.000 0.770 148 L CB -0.592 41.566 42.059 0.166 0.000 0.914 148 L HN 0.304 nan 8.230 nan 0.000 0.439 149 A N -1.013 121.889 122.820 0.138 0.000 1.872 149 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 149 A C 0.800 178.419 177.584 0.058 0.000 1.187 149 A CA 1.592 53.681 52.037 0.087 0.000 0.614 149 A CB -0.002 19.044 19.000 0.077 0.000 0.826 149 A HN 0.381 nan 8.150 nan 0.000 0.442 150 D N -2.183 118.248 120.400 0.051 0.000 2.668 150 D HA 0.078 4.718 4.640 -0.000 0.000 0.234 150 D C 0.861 177.134 176.300 -0.044 0.000 1.349 150 D CA -0.158 53.844 54.000 0.003 0.000 0.889 150 D CB 0.125 40.934 40.800 0.015 0.000 1.520 150 D HN 0.380 nan 8.370 nan 0.000 0.521 151 R N 0.819 121.251 120.500 -0.114 0.000 2.115 151 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 151 R C 1.537 177.480 176.300 -0.595 0.000 1.111 151 R CA 1.357 57.247 56.100 -0.350 0.000 0.976 151 R CB -0.241 29.875 30.300 -0.306 0.000 0.870 151 R HN 0.138 nan 8.270 nan 0.000 0.445 152 S N 0.527 116.088 115.700 -0.232 0.000 2.368 152 S HA -0.211 4.258 4.470 -0.000 0.000 0.225 152 S C 1.993 176.679 174.600 0.143 0.000 1.030 152 S CA 1.543 59.791 58.200 0.079 0.000 0.999 152 S CB -0.131 63.210 63.200 0.234 0.000 0.844 152 S HN 0.481 nan 8.310 nan 0.000 0.459 153 Q N 0.691 120.516 119.800 0.040 0.000 2.079 153 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 153 Q C 2.013 178.063 176.000 0.083 0.000 0.974 153 Q CA 1.399 57.234 55.803 0.054 0.000 0.840 153 Q CB -0.758 27.999 28.738 0.032 0.000 0.898 153 Q HN 0.523 nan 8.270 nan 0.000 0.430 154 L N -0.282 120.959 121.223 0.030 0.000 1.990 154 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 154 L C 1.782 178.815 176.870 0.272 0.000 1.072 154 L CA 1.982 56.890 54.840 0.114 0.000 0.755 154 L CB -1.078 41.026 42.059 0.076 0.000 0.889 154 L HN 0.282 nan 8.230 nan 0.000 0.432 155 Y N 0.413 120.886 120.300 0.288 0.000 2.145 155 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 155 Y C 2.505 178.622 175.900 0.361 0.000 1.145 155 Y CA 1.110 59.447 58.100 0.396 0.000 1.148 155 Y CB -1.178 37.495 38.460 0.356 0.000 0.981 155 Y HN 0.203 nan 8.280 nan 0.000 0.507 156 K N 0.203 120.866 120.400 0.438 0.000 2.063 156 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 156 K C 1.503 178.208 176.600 0.175 0.000 1.048 156 K CA 1.565 58.000 56.287 0.248 0.000 0.928 156 K CB -0.545 32.004 32.500 0.081 0.000 0.713 156 K HN 0.367 nan 8.250 nan 0.000 0.442 157 D N 0.997 121.495 120.400 0.162 0.000 2.097 157 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 157 D C 2.200 178.568 176.300 0.114 0.000 0.984 157 D CA 0.663 54.739 54.000 0.126 0.000 0.826 157 D CB -0.270 40.601 40.800 0.118 0.000 0.973 157 D HN 0.075 nan 8.370 nan 0.000 0.460 158 L N 0.777 122.076 121.223 0.127 0.000 1.989 158 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 158 L C 2.527 179.314 176.870 -0.139 0.000 1.071 158 L CA 1.474 56.339 54.840 0.042 0.000 0.749 158 L CB -0.494 41.631 42.059 0.110 0.000 0.890 158 L HN -0.010 nan 8.230 nan 0.000 0.431 159 A N -1.085 121.556 122.820 -0.298 0.000 1.969 159 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 159 A C 2.435 180.138 177.584 0.198 0.000 1.169 159 A CA 1.831 53.707 52.037 -0.268 0.000 0.635 159 A CB -0.443 18.463 19.000 -0.157 0.000 0.810 159 A HN 0.384 nan 8.150 nan 0.000 0.445 160 S N -0.989 114.838 115.700 0.212 0.000 2.461 160 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 160 S C 1.575 176.351 174.600 0.293 0.000 1.005 160 S CA 0.875 59.262 58.200 0.312 0.000 0.942 160 S CB 0.056 63.365 63.200 0.181 0.000 0.776 160 S HN 0.759 nan 8.310 nan 0.000 0.514 161 G N 1.706 110.608 108.800 0.170 0.000 2.463 161 G HA2 0.163 4.123 3.960 -0.000 0.000 0.211 161 G HA3 0.163 4.123 3.960 -0.000 0.000 0.211 161 G C -1.614 173.331 174.900 0.075 0.000 1.881 161 G CA 0.023 45.203 45.100 0.134 0.000 0.722 161 G HN 0.282 nan 8.290 nan 0.000 0.709 162 P HA 0.015 nan 4.420 nan 0.000 0.220 162 P C 1.561 178.804 177.300 -0.095 0.000 1.152 162 P CA 0.574 63.660 63.100 -0.022 0.000 0.812 162 P CB 0.013 31.698 31.700 -0.025 0.000 0.792 163 F N -0.141 119.618 119.950 -0.318 0.000 2.171 163 F HA -0.078 4.448 4.527 -0.000 0.000 0.300 163 F C 1.373 176.764 175.800 -0.681 0.000 1.090 163 F CA 1.588 59.264 58.000 -0.540 0.000 1.293 163 F CB -0.261 38.183 39.000 -0.927 0.000 1.013 163 F HN -0.266 nan 8.300 nan 0.000 0.486 164 F N -0.549 119.281 119.950 -0.200 0.000 2.683 164 F HA 0.374 4.901 4.527 -0.000 0.000 0.306 164 F C 1.525 177.042 175.800 -0.472 0.000 1.102 164 F CA 0.188 57.913 58.000 -0.459 0.000 1.244 164 F CB 0.141 38.544 39.000 -0.995 0.000 1.029 164 F HN -0.020 nan 8.300 nan 0.000 0.545 165 G N 0.063 108.784 108.800 -0.131 0.000 2.168 165 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 165 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 165 G C 0.862 175.834 174.900 0.120 0.000 0.997 165 G CA 0.431 45.531 45.100 -0.002 0.000 0.708 165 G HN 0.257 nan 8.290 nan 0.000 0.520 166 F N 1.560 121.604 119.950 0.157 0.000 2.408 166 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 166 F C 2.234 178.082 175.800 0.080 0.000 1.090 166 F CA 1.115 59.185 58.000 0.117 0.000 1.427 166 F CB -0.490 38.587 39.000 0.130 0.000 1.070 166 F HN 0.501 nan 8.300 nan 0.000 0.549 167 N N -0.271 118.565 118.700 0.226 0.000 2.461 167 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 167 N C 0.363 175.936 175.510 0.105 0.000 1.134 167 N CA 0.246 53.380 53.050 0.141 0.000 0.878 167 N CB -0.553 37.995 38.487 0.101 0.000 0.972 167 N HN 0.204 nan 8.380 nan 0.000 0.456 168 Q N 0.964 120.831 119.800 0.113 0.000 2.417 168 Q HA 0.252 4.592 4.340 -0.000 0.000 0.241 168 Q C -2.197 173.850 176.000 0.078 0.000 1.008 168 Q CA -1.441 54.412 55.803 0.084 0.000 0.901 168 Q CB -0.066 28.723 28.738 0.086 0.000 1.259 168 Q HN 0.211 nan 8.270 nan 0.000 0.489 169 P HA 0.011 nan 4.420 nan 0.000 0.263 169 P C 0.541 177.872 177.300 0.051 0.000 1.195 169 P CA 0.915 64.043 63.100 0.048 0.000 0.762 169 P CB 0.254 31.977 31.700 0.037 0.000 0.799 170 G N 1.710 110.537 108.800 0.046 0.000 2.199 170 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.254 170 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.254 170 G C 0.367 175.299 174.900 0.053 0.000 0.982 170 G CA 0.044 45.169 45.100 0.042 0.000 0.632 170 G HN 0.872 nan 8.290 nan 0.000 0.529 171 A N -0.110 122.757 122.820 0.078 0.000 2.282 171 A HA 0.883 5.202 4.320 -0.000 0.000 0.319 171 A C 0.165 177.797 177.584 0.080 0.000 1.121 171 A CA 0.489 52.592 52.037 0.110 0.000 0.836 171 A CB 1.045 20.159 19.000 0.190 0.000 1.146 171 A HN 1.411 nan 8.150 nan 0.000 0.494 172 K N 0.030 120.450 120.400 0.032 0.000 2.523 172 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 172 K C -0.500 175.877 176.600 -0.372 0.000 0.932 172 K CA -0.250 55.990 56.287 -0.079 0.000 0.812 172 K CB 1.663 34.114 32.500 -0.082 0.000 1.326 172 K HN 0.766 nan 8.250 nan 0.000 0.433 173 S N 1.279 116.704 115.700 -0.457 0.000 2.584 173 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 173 S C -0.065 174.078 174.600 -0.762 0.000 1.346 173 S CA -0.319 57.266 58.200 -1.025 0.000 1.018 173 S CB 0.520 63.505 63.200 -0.360 0.000 0.899 173 S HN 0.812 nan 8.310 nan 0.000 0.542 174 S N 0.086 115.265 115.700 -0.869 0.000 2.557 174 S HA 0.719 5.189 4.470 -0.000 0.000 0.291 174 S C 0.622 175.125 174.600 -0.161 0.000 1.116 174 S CA -0.515 57.464 58.200 -0.369 0.000 0.992 174 S CB 1.434 64.461 63.200 -0.289 0.000 1.028 174 S HN 1.149 nan 8.310 nan 0.000 0.484 175 A N 3.360 126.125 122.820 -0.091 0.000 1.972 175 A HA 0.185 4.505 4.320 -0.000 0.000 0.219 175 A C 2.033 179.642 177.584 0.042 0.000 1.169 175 A CA 1.714 53.741 52.037 -0.017 0.000 0.635 175 A CB -1.476 17.504 19.000 -0.033 0.000 0.810 175 A HN 1.200 nan 8.150 nan 0.000 0.446 176 G N -0.531 108.282 108.800 0.022 0.000 2.421 176 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 176 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 176 G C 1.633 176.622 174.900 0.149 0.000 1.171 176 G CA 1.229 46.361 45.100 0.054 0.000 0.775 176 G HN 0.472 nan 8.290 nan 0.000 0.543 177 M N -0.096 119.576 119.600 0.120 0.000 2.200 177 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 177 M C 2.655 179.140 176.300 0.308 0.000 1.066 177 M CA 0.620 56.005 55.300 0.141 0.000 1.127 177 M CB -0.109 32.433 32.600 -0.098 0.000 1.379 177 M HN 0.109 nan 8.290 nan 0.000 0.420 178 V N 0.351 120.454 119.914 0.316 0.000 2.261 178 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 178 V C 1.659 177.996 176.094 0.405 0.000 1.047 178 V CA 1.947 64.464 62.300 0.362 0.000 1.015 178 V CB -0.622 31.346 31.823 0.242 0.000 0.642 178 V HN 0.379 nan 8.190 nan 0.000 0.446 179 D N -1.595 119.002 120.400 0.328 0.000 2.183 179 D HA -0.159 4.480 4.640 -0.000 0.000 0.203 179 D C 1.696 178.339 176.300 0.571 0.000 0.969 179 D CA 0.750 55.005 54.000 0.425 0.000 0.842 179 D CB -0.223 40.734 40.800 0.262 0.000 0.957 179 D HN 0.600 nan 8.370 nan 0.000 0.484 180 W N 0.618 122.061 121.300 0.239 0.000 2.381 180 W HA -0.106 4.553 4.660 -0.000 0.000 0.301 180 W C 1.940 178.537 176.519 0.130 0.000 1.205 180 W CA 0.434 57.871 57.345 0.153 0.000 1.285 180 W CB -0.937 28.575 29.460 0.088 0.000 1.133 180 W HN -0.064 nan 8.180 nan 0.000 0.521 181 F N -0.124 119.867 119.950 0.069 0.000 2.095 181 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 181 F C 2.236 177.963 175.800 -0.123 0.000 1.104 181 F CA 2.719 60.614 58.000 -0.174 0.000 1.232 181 F CB -1.215 37.736 39.000 -0.082 0.000 0.987 181 F HN 0.011 nan 8.300 nan 0.000 0.475 182 W N 0.871 122.273 121.300 0.171 0.000 2.355 182 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 182 W C 2.059 178.568 176.519 -0.016 0.000 1.206 182 W CA 1.925 59.355 57.345 0.142 0.000 1.284 182 W CB -0.796 28.799 29.460 0.226 0.000 1.145 182 W HN 0.178 nan 8.180 nan 0.000 0.502 183 L N 1.327 122.411 121.223 -0.232 0.000 2.042 183 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 183 L C 2.572 179.142 176.870 -0.500 0.000 1.076 183 L CA 2.414 56.940 54.840 -0.523 0.000 0.749 183 L CB -1.091 40.965 42.059 -0.006 0.000 0.893 183 L HN 0.166 nan 8.230 nan 0.000 0.432 184 Q N -0.782 118.733 119.800 -0.475 0.000 2.084 184 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 184 Q C 2.137 177.755 176.000 -0.636 0.000 0.978 184 Q CA 1.327 56.806 55.803 -0.540 0.000 0.844 184 Q CB -0.597 27.725 28.738 -0.693 0.000 0.898 184 Q HN 0.712 nan 8.270 nan 0.000 0.426 185 G N 0.821 109.118 108.800 -0.839 0.000 2.440 185 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.218 185 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.218 185 G C 1.302 175.911 174.900 -0.484 0.000 1.154 185 G CA 0.811 45.303 45.100 -1.014 0.000 0.767 185 G HN 0.177 nan 8.290 nan 0.000 0.552 186 M N 1.044 120.368 119.600 -0.460 0.000 2.476 186 M HA 0.233 4.713 4.480 -0.000 0.000 0.262 186 M C 2.735 178.863 176.300 -0.287 0.000 1.079 186 M CA 0.377 55.470 55.300 -0.344 0.000 1.104 186 M CB -0.904 31.363 32.600 -0.555 0.000 1.409 186 M HN 0.307 nan 8.290 nan 0.000 0.467 187 A N 0.286 122.917 122.820 -0.316 0.000 2.016 187 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 187 A C 1.445 178.906 177.584 -0.204 0.000 1.162 187 A CA 0.762 52.659 52.037 -0.233 0.000 0.662 187 A CB -0.534 18.325 19.000 -0.236 0.000 0.812 187 A HN 0.400 nan 8.150 nan 0.000 0.450 188 A N -0.009 122.646 122.820 -0.273 0.000 2.425 188 A HA 0.489 4.809 4.320 -0.000 0.000 0.242 188 A C 0.935 178.427 177.584 -0.152 0.000 1.077 188 A CA 0.159 52.014 52.037 -0.304 0.000 0.781 188 A CB -0.377 18.310 19.000 -0.523 0.000 1.020 188 A HN 0.866 nan 8.150 nan 0.000 0.494 189 G N -1.086 107.653 108.800 -0.102 0.000 2.483 189 G HA2 0.323 4.283 3.960 -0.000 0.000 0.248 189 G HA3 0.323 4.283 3.960 -0.000 0.000 0.248 189 G C 0.662 175.628 174.900 0.110 0.000 1.248 189 G CA 0.167 45.285 45.100 0.030 0.000 0.838 189 G HN 0.957 nan 8.290 nan 0.000 0.566 190 H N 1.610 120.714 119.070 0.056 0.000 2.321 190 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 190 H C 2.361 177.773 175.328 0.139 0.000 1.087 190 H CA 1.953 58.062 56.048 0.103 0.000 1.319 190 H CB 0.154 29.968 29.762 0.088 0.000 1.379 190 H HN 0.509 nan 8.280 nan 0.000 0.501 191 K N 0.666 121.133 120.400 0.112 0.000 2.032 191 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 191 K C 1.859 178.490 176.600 0.052 0.000 1.048 191 K CA 2.025 58.290 56.287 -0.038 0.000 0.927 191 K CB -0.472 31.982 32.500 -0.077 0.000 0.712 191 K HN 0.452 nan 8.250 nan 0.000 0.441 192 N N 0.169 118.927 118.700 0.097 0.000 2.084 192 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 192 N C 1.703 177.361 175.510 0.246 0.000 1.030 192 N CA 1.659 54.801 53.050 0.154 0.000 0.849 192 N CB -0.416 38.139 38.487 0.112 0.000 1.012 192 N HN 0.325 nan 8.380 nan 0.000 0.423 193 A N 0.102 123.047 122.820 0.210 0.000 1.902 193 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 193 A C 2.071 180.039 177.584 0.639 0.000 1.181 193 A CA 1.145 53.448 52.037 0.443 0.000 0.623 193 A CB -1.020 18.125 19.000 0.240 0.000 0.818 193 A HN 0.471 nan 8.150 nan 0.000 0.443 194 Y N 0.971 121.434 120.300 0.272 0.000 2.114 194 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 194 Y C 1.832 177.762 175.900 0.051 0.000 1.143 194 Y CA 2.210 60.397 58.100 0.144 0.000 1.135 194 Y CB -0.184 38.239 38.460 -0.062 0.000 0.980 194 Y HN 0.336 nan 8.280 nan 0.000 0.499 195 D N -0.989 119.525 120.400 0.189 0.000 2.219 195 D HA -0.196 4.444 4.640 -0.000 0.000 0.205 195 D C 2.237 178.525 176.300 -0.020 0.000 0.970 195 D CA 1.142 55.159 54.000 0.027 0.000 0.851 195 D CB -0.715 40.096 40.800 0.018 0.000 0.943 195 D HN 0.437 nan 8.370 nan 0.000 0.488 196 C N 0.133 119.525 119.300 0.153 0.000 2.432 196 C HA 0.000 4.460 4.460 -0.000 0.000 0.282 196 C C 2.594 177.410 174.990 -0.290 0.000 1.388 196 C CA -0.041 59.095 59.018 0.196 0.000 1.777 196 C CB -1.278 26.813 27.740 0.585 0.000 1.882 196 C HN 0.256 nan 8.230 nan 0.000 0.520 197 I N 1.070 121.292 120.570 -0.579 0.000 2.127 197 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 197 I C 2.605 177.986 176.117 -1.227 0.000 1.075 197 I CA 2.146 62.672 61.300 -1.291 0.000 1.334 197 I CB -0.586 36.927 38.000 -0.812 0.000 1.040 197 I HN 0.348 nan 8.210 nan 0.000 0.405 198 K N 1.390 121.378 120.400 -0.687 0.000 2.057 198 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 198 K C 2.204 178.536 176.600 -0.447 0.000 1.049 198 K CA 1.561 57.534 56.287 -0.524 0.000 0.931 198 K CB -0.174 32.123 32.500 -0.338 0.000 0.714 198 K HN 0.295 nan 8.250 nan 0.000 0.440 199 A N 0.931 123.566 122.820 -0.309 0.000 1.972 199 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 199 A C 1.920 179.495 177.584 -0.016 0.000 1.169 199 A CA 1.522 53.483 52.037 -0.128 0.000 0.635 199 A CB -0.796 18.230 19.000 0.043 0.000 0.810 199 A HN 0.619 nan 8.150 nan 0.000 0.446 200 F N 0.641 120.557 119.950 -0.056 0.000 2.416 200 F HA 0.089 4.616 4.527 -0.000 0.000 0.296 200 F C 1.995 177.717 175.800 -0.129 0.000 1.099 200 F CA 1.090 59.081 58.000 -0.016 0.000 1.427 200 F CB -0.920 38.041 39.000 -0.065 0.000 1.079 200 F HN 0.174 nan 8.300 nan 0.000 0.536 201 S N -0.943 114.510 115.700 -0.412 0.000 2.492 201 S HA 0.157 4.627 4.470 -0.000 0.000 0.218 201 S C 1.376 175.687 174.600 -0.482 0.000 1.016 201 S CA 0.247 58.083 58.200 -0.608 0.000 0.916 201 S CB -0.352 61.777 63.200 -1.784 0.000 0.791 201 S HN 0.555 nan 8.310 nan 0.000 0.513 202 E N 1.018 120.989 120.200 -0.382 0.000 2.465 202 E HA 0.138 4.488 4.350 -0.000 0.000 0.209 202 E C -0.418 176.027 176.600 -0.259 0.000 0.951 202 E CA 0.051 56.276 56.400 -0.290 0.000 0.997 202 E CB 0.552 30.083 29.700 -0.282 0.000 1.025 202 E HN 0.337 nan 8.360 nan 0.000 0.500 203 T N 2.088 116.460 114.554 -0.303 0.000 2.853 203 T HA 0.030 4.380 4.350 -0.000 0.000 0.298 203 T C -0.275 174.034 174.700 -0.652 0.000 0.978 203 T CA 0.113 61.898 62.100 -0.525 0.000 1.152 203 T CB 0.676 69.106 68.868 -0.731 0.000 0.914 203 T HN -0.047 nan 8.240 nan 0.000 0.539 204 D N 2.100 122.189 120.400 -0.519 0.000 2.373 204 D HA 0.200 4.840 4.640 -0.000 0.000 0.227 204 D C -0.205 175.877 176.300 -0.364 0.000 1.091 204 D CA -0.954 52.852 54.000 -0.322 0.000 0.840 204 D CB 0.249 40.947 40.800 -0.171 0.000 1.060 204 D HN 0.417 nan 8.370 nan 0.000 0.502 205 F N 1.864 121.803 119.950 -0.018 0.000 2.692 205 F HA 0.090 4.617 4.527 -0.000 0.000 0.303 205 F C 2.258 178.052 175.800 -0.011 0.000 1.114 205 F CA -0.204 57.792 58.000 -0.008 0.000 1.361 205 F CB 0.051 39.055 39.000 0.006 0.000 1.063 205 F HN 0.274 nan 8.300 nan 0.000 0.550 206 T N -0.374 114.238 114.554 0.095 0.000 2.684 206 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 206 T C 1.969 176.696 174.700 0.045 0.000 1.036 206 T CA 1.589 63.725 62.100 0.060 0.000 1.148 206 T CB -0.048 68.831 68.868 0.020 0.000 0.863 206 T HN 0.193 nan 8.240 nan 0.000 0.436 207 E N 1.179 121.393 120.200 0.023 0.000 2.106 207 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 207 E C 2.099 178.717 176.600 0.028 0.000 0.984 207 E CA 0.789 57.196 56.400 0.012 0.000 0.806 207 E CB -0.381 29.312 29.700 -0.012 0.000 0.750 207 E HN 0.534 nan 8.360 nan 0.000 0.458 208 D N 0.863 121.300 120.400 0.062 0.000 2.104 208 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 208 D C 2.209 178.550 176.300 0.067 0.000 0.994 208 D CA 0.722 54.769 54.000 0.080 0.000 0.830 208 D CB -0.257 40.644 40.800 0.168 0.000 0.959 208 D HN 0.196 nan 8.370 nan 0.000 0.452 209 L N 0.538 121.809 121.223 0.079 0.000 2.131 209 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 209 L C 2.246 179.136 176.870 0.032 0.000 1.092 209 L CA 1.017 55.888 54.840 0.052 0.000 0.759 209 L CB -0.282 41.807 42.059 0.051 0.000 0.903 209 L HN -0.042 nan 8.230 nan 0.000 0.435 210 K N 0.270 120.686 120.400 0.027 0.000 2.439 210 K HA -0.106 4.214 4.320 -0.000 0.000 0.197 210 K C 1.632 178.238 176.600 0.010 0.000 1.041 210 K CA 0.764 57.060 56.287 0.015 0.000 0.970 210 K CB 0.060 32.565 32.500 0.009 0.000 0.773 210 K HN 0.290 nan 8.250 nan 0.000 0.479 211 K N 0.584 120.990 120.400 0.010 0.000 2.404 211 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 211 K C 0.213 176.815 176.600 0.004 0.000 1.023 211 K CA 0.022 56.309 56.287 0.000 0.000 1.094 211 K CB 0.353 32.847 32.500 -0.010 0.000 0.841 211 K HN 0.051 nan 8.250 nan 0.000 0.523 212 I N 3.500 124.079 120.570 0.015 0.000 2.494 212 I HA -0.062 4.108 4.170 -0.000 0.000 0.289 212 I C 0.090 176.219 176.117 0.021 0.000 1.106 212 I CA 0.119 61.432 61.300 0.021 0.000 1.369 212 I CB 0.393 38.412 38.000 0.032 0.000 1.410 212 I HN 0.168 nan 8.210 nan 0.000 0.523 213 D N 6.313 126.723 120.400 0.017 0.000 2.670 213 D HA 0.168 4.808 4.640 -0.000 0.000 0.255 213 D C -0.189 176.123 176.300 0.020 0.000 1.286 213 D CA -0.153 53.856 54.000 0.016 0.000 0.830 213 D CB 0.096 40.900 40.800 0.005 0.000 1.065 213 D HN 0.216 nan 8.370 nan 0.000 0.486 214 V N -4.358 115.576 119.914 0.034 0.000 3.001 214 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 214 V C -2.939 173.204 176.094 0.081 0.000 1.099 214 V CA -2.675 59.649 62.300 0.040 0.000 0.989 214 V CB 1.678 33.519 31.823 0.030 0.000 1.040 214 V HN -0.290 nan 8.190 nan 0.000 0.434 215 P HA 0.280 nan 4.420 nan 0.000 0.264 215 P C -0.417 177.104 177.300 0.368 0.000 1.183 215 P CA 0.688 63.903 63.100 0.192 0.000 0.763 215 P CB 0.240 32.003 31.700 0.105 0.000 0.807 216 T N 3.494 118.245 114.554 0.328 0.000 2.928 216 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 216 T C -0.792 173.838 174.700 -0.117 0.000 1.000 216 T CA -0.440 61.761 62.100 0.168 0.000 0.989 216 T CB 0.863 69.773 68.868 0.071 0.000 1.005 216 T HN 0.125 nan 8.240 nan 0.000 0.442 217 L N 4.582 125.433 121.223 -0.621 0.000 2.307 217 L HA 0.793 5.133 4.340 -0.000 0.000 0.282 217 L C -1.048 175.626 176.870 -0.327 0.000 1.051 217 L CA -0.351 54.053 54.840 -0.726 0.000 0.804 217 L CB 1.168 42.415 42.059 -1.353 0.000 1.197 217 L HN 0.457 nan 8.230 nan 0.000 0.431 218 V N 5.633 125.421 119.914 -0.209 0.000 2.487 218 V HA 0.597 4.716 4.120 -0.000 0.000 0.298 218 V C -0.562 175.444 176.094 -0.146 0.000 1.028 218 V CA -0.664 61.556 62.300 -0.133 0.000 0.860 218 V CB 1.805 33.582 31.823 -0.076 0.000 0.991 218 V HN 0.545 nan 8.190 nan 0.000 0.427 219 V N 4.143 123.949 119.914 -0.180 0.000 2.540 219 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 219 V C -0.967 174.955 176.094 -0.286 0.000 1.035 219 V CA -0.527 61.597 62.300 -0.294 0.000 0.873 219 V CB 1.970 33.538 31.823 -0.424 0.000 0.992 219 V HN 1.011 nan 8.190 nan 0.000 0.428 220 H N 1.318 120.153 119.070 -0.391 0.000 3.085 220 H HA 0.596 5.152 4.556 -0.000 0.000 0.356 220 H C 0.087 175.251 175.328 -0.273 0.000 1.178 220 H CA -0.006 55.861 56.048 -0.303 0.000 1.214 220 H CB 1.908 31.555 29.762 -0.192 0.000 1.881 220 H HN 0.903 nan 8.280 nan 0.000 0.538 221 G N 0.775 109.487 108.800 -0.147 0.000 2.395 221 G HA2 0.165 4.125 3.960 -0.000 0.000 0.283 221 G HA3 0.165 4.125 3.960 -0.000 0.000 0.283 221 G C 0.218 175.156 174.900 0.063 0.000 1.178 221 G CA -0.296 44.769 45.100 -0.058 0.000 0.837 221 G HN 0.806 nan 8.290 nan 0.000 0.518 222 D N 0.057 120.483 120.400 0.042 0.000 2.328 222 D HA 0.167 4.807 4.640 -0.000 0.000 0.226 222 D C 1.348 177.660 176.300 0.021 0.000 1.066 222 D CA 0.409 54.428 54.000 0.032 0.000 0.861 222 D CB 0.417 41.230 40.800 0.022 0.000 0.912 222 D HN 0.321 nan 8.370 nan 0.000 0.521 223 A N 0.138 122.968 122.820 0.017 0.000 2.594 223 A HA 0.127 4.447 4.320 -0.000 0.000 0.287 223 A C 0.288 177.865 177.584 -0.011 0.000 1.227 223 A CA -0.525 51.516 52.037 0.007 0.000 0.952 223 A CB -0.062 18.949 19.000 0.019 0.000 1.161 223 A HN 0.070 nan 8.150 nan 0.000 0.524 224 D N 0.681 121.080 120.400 -0.001 0.000 2.358 224 D HA 0.103 4.743 4.640 -0.000 0.000 0.258 224 D C 0.749 177.013 176.300 -0.061 0.000 1.223 224 D CA 0.457 54.439 54.000 -0.029 0.000 0.886 224 D CB 0.814 41.641 40.800 0.045 0.000 1.120 224 D HN 0.455 nan 8.370 nan 0.000 0.482 225 Q N 2.134 121.869 119.800 -0.109 0.000 2.408 225 Q HA 0.047 4.387 4.340 -0.000 0.000 0.205 225 Q C 1.584 177.491 176.000 -0.154 0.000 0.919 225 Q CA 0.164 55.905 55.803 -0.103 0.000 0.932 225 Q CB 0.920 29.608 28.738 -0.082 0.000 1.058 225 Q HN 0.389 nan 8.270 nan 0.000 0.517 226 V N -0.544 119.199 119.914 -0.285 0.000 2.575 226 V HA 0.024 4.143 4.120 -0.000 0.000 0.242 226 V C 0.722 176.615 176.094 -0.335 0.000 1.045 226 V CA 0.745 62.809 62.300 -0.393 0.000 1.065 226 V CB 0.932 32.250 31.823 -0.841 0.000 0.717 226 V HN -0.067 nan 8.190 nan 0.000 0.467 227 V N 2.309 122.023 119.914 -0.333 0.000 2.327 227 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 227 V C -2.696 173.412 176.094 0.024 0.000 1.019 227 V CA -1.797 60.440 62.300 -0.105 0.000 0.814 227 V CB 0.929 32.709 31.823 -0.071 0.000 1.040 227 V HN 0.306 nan 8.190 nan 0.000 0.440 228 P HA 0.099 nan 4.420 nan 0.000 0.261 228 P C 1.191 178.420 177.300 -0.119 0.000 1.183 228 P CA 0.449 63.524 63.100 -0.042 0.000 0.761 228 P CB 0.824 32.500 31.700 -0.040 0.000 0.785 229 I N 3.173 123.641 120.570 -0.170 0.000 2.286 229 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 229 I C 1.944 177.884 176.117 -0.295 0.000 1.115 229 I CA 1.617 62.675 61.300 -0.402 0.000 1.392 229 I CB 0.030 37.902 38.000 -0.213 0.000 1.065 229 I HN 0.456 nan 8.210 nan 0.000 0.418 230 E N 0.871 120.977 120.200 -0.156 0.000 2.072 230 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 230 E C 1.845 178.380 176.600 -0.109 0.000 0.985 230 E CA 1.180 57.511 56.400 -0.115 0.000 0.801 230 E CB -0.088 29.571 29.700 -0.069 0.000 0.750 230 E HN 0.564 nan 8.360 nan 0.000 0.452 231 A N 0.121 122.884 122.820 -0.095 0.000 2.278 231 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 231 A C 1.444 178.981 177.584 -0.078 0.000 1.213 231 A CA 0.761 52.761 52.037 -0.062 0.000 0.840 231 A CB -0.065 18.922 19.000 -0.023 0.000 0.866 231 A HN 0.376 nan 8.150 nan 0.000 0.489 232 S N -2.451 113.149 115.700 -0.167 0.000 3.385 232 S HA 0.392 4.862 4.470 -0.000 0.000 0.176 232 S C 1.970 176.424 174.600 -0.244 0.000 0.851 232 S CA 0.756 58.848 58.200 -0.179 0.000 1.039 232 S CB -0.858 62.244 63.200 -0.164 0.000 1.241 232 S HN 0.548 nan 8.310 nan 0.000 0.859 233 G N 1.923 110.422 108.800 -0.501 0.000 2.513 233 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 233 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 233 G C 1.361 176.155 174.900 -0.177 0.000 1.160 233 G CA 1.338 46.270 45.100 -0.280 0.000 0.767 233 G HN 0.530 nan 8.290 nan 0.000 0.571 234 I N 1.214 121.666 120.570 -0.198 0.000 2.252 234 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 234 I C 3.272 179.342 176.117 -0.078 0.000 1.102 234 I CA 0.993 62.228 61.300 -0.109 0.000 1.385 234 I CB -0.190 37.749 38.000 -0.102 0.000 1.064 234 I HN 0.259 nan 8.210 nan 0.000 0.414 235 A N -0.311 122.459 122.820 -0.084 0.000 1.969 235 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 235 A C 2.465 180.027 177.584 -0.036 0.000 1.169 235 A CA 1.921 53.928 52.037 -0.051 0.000 0.635 235 A CB -0.582 18.391 19.000 -0.045 0.000 0.810 235 A HN 0.354 nan 8.150 nan 0.000 0.445 236 S N -0.258 115.415 115.700 -0.045 0.000 2.355 236 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 236 S C 2.354 176.940 174.600 -0.024 0.000 1.031 236 S CA 1.173 59.357 58.200 -0.028 0.000 0.993 236 S CB -0.444 62.732 63.200 -0.040 0.000 0.859 236 S HN 0.789 nan 8.310 nan 0.000 0.453 237 A N 1.507 124.306 122.820 -0.035 0.000 1.908 237 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 237 A C 2.328 179.904 177.584 -0.014 0.000 1.181 237 A CA 1.826 53.847 52.037 -0.026 0.000 0.627 237 A CB -1.078 17.903 19.000 -0.032 0.000 0.818 237 A HN 0.522 nan 8.150 nan 0.000 0.445 238 A N -0.448 122.362 122.820 -0.018 0.000 1.902 238 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 238 A C 2.165 179.746 177.584 -0.004 0.000 1.181 238 A CA 1.544 53.574 52.037 -0.010 0.000 0.623 238 A CB -0.555 18.437 19.000 -0.014 0.000 0.818 238 A HN 0.468 nan 8.150 nan 0.000 0.443 239 L N -0.323 120.898 121.223 -0.003 0.000 2.156 239 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 239 L C 0.269 177.144 176.870 0.009 0.000 1.095 239 L CA 0.086 54.929 54.840 0.004 0.000 0.770 239 L CB -0.144 41.921 42.059 0.010 0.000 0.914 239 L HN 0.108 nan 8.230 nan 0.000 0.439 240 V N 1.517 121.436 119.914 0.008 0.000 2.427 240 V HA 0.028 4.148 4.120 -0.000 0.000 0.268 240 V C 0.404 176.508 176.094 0.017 0.000 1.046 240 V CA -0.552 61.757 62.300 0.015 0.000 0.970 240 V CB 0.635 32.467 31.823 0.015 0.000 1.001 240 V HN 0.180 nan 8.190 nan 0.000 0.476 241 K N 4.005 124.416 120.400 0.020 0.000 2.436 241 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 241 K C 1.302 177.920 176.600 0.030 0.000 1.044 241 K CA 0.863 57.162 56.287 0.021 0.000 1.028 241 K CB 0.255 32.765 32.500 0.018 0.000 0.919 241 K HN 1.087 nan 8.250 nan 0.000 0.474 242 G N 2.031 110.850 108.800 0.030 0.000 2.162 242 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 242 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 242 G C 0.215 175.149 174.900 0.056 0.000 0.976 242 G CA 0.549 45.675 45.100 0.042 0.000 0.655 242 G HN 0.724 nan 8.290 nan 0.000 0.533 243 S N -0.379 115.347 115.700 0.043 0.000 2.579 243 S HA 0.555 5.025 4.470 -0.000 0.000 0.275 243 S C 0.229 174.849 174.600 0.032 0.000 1.345 243 S CA 0.765 58.988 58.200 0.039 0.000 1.031 243 S CB 1.583 64.789 63.200 0.010 0.000 0.892 243 S HN 0.593 nan 8.310 nan 0.000 0.529 244 T N 3.022 117.589 114.554 0.021 0.000 2.771 244 T HA 0.533 4.883 4.350 -0.000 0.000 0.281 244 T C -0.662 174.018 174.700 -0.033 0.000 0.982 244 T CA -0.515 61.594 62.100 0.014 0.000 0.978 244 T CB 0.857 69.756 68.868 0.051 0.000 0.930 244 T HN 0.629 nan 8.240 nan 0.000 0.447 245 L N 3.689 124.903 121.223 -0.015 0.000 2.341 245 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 245 L C -0.846 176.024 176.870 0.000 0.000 1.005 245 L CA -0.400 54.423 54.840 -0.028 0.000 0.818 245 L CB 1.114 43.158 42.059 -0.024 0.000 1.259 245 L HN 0.438 nan 8.230 nan 0.000 0.418 246 K N 6.843 127.241 120.400 -0.003 0.000 2.358 246 K HA 0.510 4.830 4.320 -0.000 0.000 0.260 246 K C -1.143 175.496 176.600 0.065 0.000 0.956 246 K CA -0.496 55.836 56.287 0.074 0.000 0.834 246 K CB 1.912 34.506 32.500 0.157 0.000 1.102 246 K HN 0.580 nan 8.250 nan 0.000 0.431 247 I N 3.930 124.569 120.570 0.115 0.000 2.304 247 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 247 I C -0.568 175.701 176.117 0.253 0.000 1.018 247 I CA -0.917 60.448 61.300 0.108 0.000 1.260 247 I CB 0.384 38.422 38.000 0.063 0.000 1.390 247 I HN 0.361 nan 8.210 nan 0.000 0.475 248 Y N 4.718 124.992 120.300 -0.043 0.000 2.486 248 Y HA 0.106 4.656 4.550 -0.000 0.000 0.348 248 Y C 1.013 176.884 175.900 -0.047 0.000 1.000 248 Y CA -0.731 57.329 58.100 -0.066 0.000 1.253 248 Y CB 0.848 39.181 38.460 -0.212 0.000 1.140 248 Y HN 0.445 nan 8.280 nan 0.000 0.526 249 S N 2.526 118.302 115.700 0.128 0.000 2.516 249 S HA 0.352 4.822 4.470 -0.000 0.000 0.282 249 S C 1.275 175.932 174.600 0.094 0.000 1.286 249 S CA 0.515 58.767 58.200 0.087 0.000 1.066 249 S CB -0.157 63.082 63.200 0.065 0.000 0.884 249 S HN 1.130 nan 8.310 nan 0.000 0.491 250 G N 3.038 111.880 108.800 0.070 0.000 2.189 250 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.267 250 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.267 250 G C 0.307 175.255 174.900 0.081 0.000 0.975 250 G CA 0.281 45.426 45.100 0.075 0.000 0.644 250 G HN 1.409 nan 8.290 nan 0.000 0.537 251 A N 0.904 123.740 122.820 0.027 0.000 2.340 251 A HA 0.780 5.100 4.320 -0.000 0.000 0.268 251 A C -1.007 176.540 177.584 -0.061 0.000 1.100 251 A CA -0.593 51.390 52.037 -0.091 0.000 0.803 251 A CB 1.086 19.840 19.000 -0.412 0.000 1.043 251 A HN 0.281 nan 8.150 nan 0.000 0.488 252 P HA 0.195 nan 4.420 nan 0.000 0.301 252 P C 0.240 177.459 177.300 -0.135 0.000 1.309 252 P CA -0.180 62.883 63.100 -0.062 0.000 0.782 252 P CB 0.711 32.395 31.700 -0.027 0.000 1.282 253 H N 0.050 118.904 119.070 -0.360 0.000 2.321 253 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 253 H C 1.425 176.518 175.328 -0.393 0.000 1.087 253 H CA 2.262 58.001 56.048 -0.514 0.000 1.319 253 H CB -0.948 28.325 29.762 -0.816 0.000 1.379 253 H HN 0.516 nan 8.280 nan 0.000 0.501 254 G N 0.472 109.009 108.800 -0.439 0.000 3.541 254 G HA2 0.255 4.215 3.960 -0.000 0.000 0.253 254 G HA3 0.255 4.215 3.960 -0.000 0.000 0.253 254 G C 0.776 175.754 174.900 0.131 0.000 1.017 254 G CA 0.220 45.256 45.100 -0.106 0.000 1.832 254 G HN 0.477 nan 8.290 nan 0.000 0.649 255 L N -1.284 119.945 121.223 0.008 0.000 2.552 255 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 255 L C 2.268 179.201 176.870 0.106 0.000 1.146 255 L CA 1.417 56.312 54.840 0.091 0.000 0.858 255 L CB -1.290 40.731 42.059 -0.063 0.000 0.969 255 L HN 0.123 nan 8.230 nan 0.000 0.451 256 T N -3.966 110.556 114.554 -0.053 0.000 2.929 256 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 256 T C 1.325 176.030 174.700 0.008 0.000 1.085 256 T CA 1.550 63.574 62.100 -0.127 0.000 1.125 256 T CB -0.343 68.207 68.868 -0.531 0.000 0.874 256 T HN 0.529 nan 8.240 nan 0.000 0.494 257 D N 0.956 121.407 120.400 0.085 0.000 2.514 257 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 257 D C 2.369 178.735 176.300 0.109 0.000 1.036 257 D CA 1.375 55.439 54.000 0.106 0.000 0.911 257 D CB 0.205 41.074 40.800 0.115 0.000 1.145 257 D HN 0.593 nan 8.370 nan 0.000 0.495 258 T N -1.718 112.956 114.554 0.200 0.000 3.014 258 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 258 T C 0.893 175.676 174.700 0.138 0.000 1.078 258 T CA 0.807 63.033 62.100 0.210 0.000 1.135 258 T CB -0.132 68.950 68.868 0.358 0.000 0.895 258 T HN 0.014 nan 8.240 nan 0.000 0.480 259 H N 0.043 119.164 119.070 0.085 0.000 2.591 259 H HA 0.480 5.036 4.556 -0.000 0.000 0.241 259 H C 1.276 176.640 175.328 0.059 0.000 1.292 259 H CA -0.785 55.303 56.048 0.068 0.000 1.022 259 H CB 0.602 30.465 29.762 0.168 0.000 1.875 259 H HN 0.244 nan 8.280 nan 0.000 0.570 260 K N 0.497 120.954 120.400 0.095 0.000 1.991 260 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 260 K C 0.907 177.495 176.600 -0.020 0.000 1.049 260 K CA 1.934 58.252 56.287 0.051 0.000 0.932 260 K CB 0.201 32.718 32.500 0.029 0.000 0.717 260 K HN 0.272 nan 8.250 nan 0.000 0.441 261 D N 0.156 120.517 120.400 -0.065 0.000 2.178 261 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 261 D C 1.953 178.174 176.300 -0.131 0.000 0.974 261 D CA 0.920 54.831 54.000 -0.148 0.000 0.841 261 D CB 0.004 40.736 40.800 -0.113 0.000 0.953 261 D HN 0.437 nan 8.370 nan 0.000 0.478 262 Q N 0.231 119.993 119.800 -0.064 0.000 2.046 262 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 262 Q C 2.280 178.304 176.000 0.039 0.000 0.975 262 Q CA 0.833 56.601 55.803 -0.060 0.000 0.836 262 Q CB -0.115 28.534 28.738 -0.150 0.000 0.896 262 Q HN 0.155 nan 8.270 nan 0.000 0.428 263 L N 1.441 122.752 121.223 0.147 0.000 2.017 263 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 263 L C 1.767 178.668 176.870 0.052 0.000 1.073 263 L CA 1.847 56.799 54.840 0.187 0.000 0.745 263 L CB -0.718 41.459 42.059 0.195 0.000 0.894 263 L HN 0.245 nan 8.230 nan 0.000 0.432 264 N N 0.341 118.994 118.700 -0.077 0.000 2.036 264 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 264 N C 1.848 177.284 175.510 -0.123 0.000 1.037 264 N CA 1.916 54.818 53.050 -0.247 0.000 0.855 264 N CB -0.734 37.205 38.487 -0.914 0.000 1.033 264 N HN 0.555 nan 8.380 nan 0.000 0.423 265 A N 1.045 123.780 122.820 -0.141 0.000 1.902 265 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 265 A C 1.835 179.498 177.584 0.132 0.000 1.181 265 A CA 1.760 53.834 52.037 0.062 0.000 0.623 265 A CB -0.554 18.464 19.000 0.030 0.000 0.818 265 A HN 0.159 nan 8.150 nan 0.000 0.443 266 D N 0.083 120.549 120.400 0.110 0.000 2.144 266 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 266 D C 1.955 178.349 176.300 0.157 0.000 0.984 266 D CA 1.046 55.130 54.000 0.139 0.000 0.834 266 D CB -0.318 40.574 40.800 0.153 0.000 0.955 266 D HN 0.478 nan 8.370 nan 0.000 0.465 267 L N -0.009 121.279 121.223 0.108 0.000 2.056 267 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 267 L C 2.401 179.438 176.870 0.278 0.000 1.078 267 L CA 0.463 55.371 54.840 0.113 0.000 0.749 267 L CB -0.396 41.629 42.059 -0.057 0.000 0.901 267 L HN 0.082 nan 8.230 nan 0.000 0.433 268 L N 0.423 121.813 121.223 0.279 0.000 2.046 268 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 268 L C 2.651 179.642 176.870 0.201 0.000 1.077 268 L CA 1.978 56.968 54.840 0.249 0.000 0.747 268 L CB -0.707 41.584 42.059 0.387 0.000 0.896 268 L HN 0.140 nan 8.230 nan 0.000 0.432 269 A N -1.041 121.909 122.820 0.217 0.000 1.933 269 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 269 A C 2.248 179.948 177.584 0.192 0.000 1.175 269 A CA 1.794 53.941 52.037 0.182 0.000 0.628 269 A CB -1.141 17.961 19.000 0.170 0.000 0.814 269 A HN 0.566 nan 8.150 nan 0.000 0.444 270 F N 0.654 120.664 119.950 0.100 0.000 2.113 270 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 270 F C 1.895 177.745 175.800 0.083 0.000 1.103 270 F CA 1.529 59.589 58.000 0.100 0.000 1.248 270 F CB -0.305 38.774 39.000 0.131 0.000 0.999 270 F HN 0.177 nan 8.300 nan 0.000 0.475 271 I N 0.430 120.965 120.570 -0.058 0.000 2.226 271 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 271 I C 2.193 178.219 176.117 -0.151 0.000 1.100 271 I CA 1.513 62.679 61.300 -0.224 0.000 1.374 271 I CB -0.504 37.359 38.000 -0.229 0.000 1.057 271 I HN 0.075 nan 8.210 nan 0.000 0.413 272 K N 0.962 121.347 120.400 -0.025 0.000 2.439 272 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 272 K C 1.211 177.799 176.600 -0.019 0.000 1.041 272 K CA 0.286 56.589 56.287 0.027 0.000 0.970 272 K CB -0.239 32.312 32.500 0.086 0.000 0.773 272 K HN 0.369 nan 8.250 nan 0.000 0.479 273 G N 0.000 108.756 108.800 -0.073 0.000 5.446 273 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 273 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 273 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 273 G HN 0.000 nan 8.290 nan 0.000 0.925