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 1pnm_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.545 174.600 -0.092 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 3 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 4 S N 1.168 116.804 115.700 -0.106 0.000 2.470 4 S HA -0.019 4.449 4.470 -0.003 0.000 0.225 4 S C 1.864 176.212 174.600 -0.420 0.000 1.006 4 S CA 0.975 59.084 58.200 -0.151 0.000 0.934 4 S CB -0.050 63.120 63.200 -0.050 0.000 0.778 4 S HN 0.860 nan 8.310 nan 0.000 0.517 5 S N 0.971 116.467 115.700 -0.339 0.000 2.478 5 S HA 0.102 4.570 4.470 -0.003 0.000 0.222 5 S C 0.451 174.851 174.600 -0.334 0.000 1.008 5 S CA -0.209 57.780 58.200 -0.351 0.000 0.928 5 S CB -0.169 62.965 63.200 -0.109 0.000 0.781 5 S HN 0.511 nan 8.310 nan 0.000 0.518 6 E N 0.732 120.781 120.200 -0.252 0.000 2.289 6 E HA 0.465 4.813 4.350 -0.003 0.000 0.278 6 E C -1.285 175.244 176.600 -0.119 0.000 1.032 6 E CA -0.423 55.891 56.400 -0.145 0.000 0.854 6 E CB 0.559 30.207 29.700 -0.088 0.000 1.046 6 E HN 0.452 nan 8.360 nan 0.000 0.409 7 I N 5.076 125.610 120.570 -0.061 0.000 2.439 7 I HA 0.236 4.404 4.170 -0.003 0.000 0.283 7 I C -0.227 175.901 176.117 0.018 0.000 1.023 7 I CA -0.565 60.731 61.300 -0.006 0.000 1.100 7 I CB 1.478 39.477 38.000 -0.002 0.000 1.238 7 I HN 0.291 nan 8.210 nan 0.000 0.445 8 K N 7.495 127.935 120.400 0.067 0.000 2.211 8 K HA 0.615 4.933 4.320 -0.003 0.000 0.275 8 K C -1.047 175.649 176.600 0.161 0.000 1.024 8 K CA -0.521 55.818 56.287 0.086 0.000 0.887 8 K CB 1.132 33.663 32.500 0.053 0.000 1.084 8 K HN 0.576 nan 8.250 nan 0.000 0.463 9 I N 4.882 125.523 120.570 0.118 0.000 2.390 9 I HA 0.183 4.352 4.170 -0.003 0.000 0.283 9 I C -0.685 175.507 176.117 0.124 0.000 1.016 9 I CA -0.977 60.397 61.300 0.123 0.000 1.151 9 I CB 1.747 39.802 38.000 0.092 0.000 1.293 9 I HN 0.153 nan 8.210 nan 0.000 0.458 10 V N 6.712 126.736 119.914 0.183 0.000 2.370 10 V HA 0.455 4.573 4.120 -0.003 0.000 0.283 10 V C 0.249 176.429 176.094 0.144 0.000 1.023 10 V CA -0.659 61.729 62.300 0.146 0.000 0.857 10 V CB 1.403 33.329 31.823 0.171 0.000 0.985 10 V HN 0.642 nan 8.190 nan 0.000 0.443 11 R N 2.797 123.349 120.500 0.087 0.000 2.407 11 R HA 0.457 4.795 4.340 -0.003 0.000 0.303 11 R C -0.415 175.930 176.300 0.075 0.000 0.981 11 R CA -0.725 55.423 56.100 0.080 0.000 0.905 11 R CB 1.452 31.771 30.300 0.032 0.000 1.099 11 R HN 0.909 nan 8.270 nan 0.000 0.459 12 D N 1.137 121.600 120.400 0.105 0.000 2.478 12 D HA -0.029 4.609 4.640 -0.003 0.000 0.274 12 D C 0.497 176.811 176.300 0.023 0.000 1.234 12 D CA -0.444 53.603 54.000 0.078 0.000 1.069 12 D CB 0.389 41.270 40.800 0.136 0.000 1.113 12 D HN 0.427 nan 8.370 nan 0.000 0.571 13 E N -1.314 118.875 120.200 -0.019 0.000 2.333 13 E HA -0.154 4.194 4.350 -0.003 0.000 0.198 13 E C 0.933 177.310 176.600 -0.371 0.000 1.007 13 E CA 1.251 57.544 56.400 -0.179 0.000 0.845 13 E CB -0.764 28.805 29.700 -0.219 0.000 0.766 13 E HN 0.528 nan 8.360 nan 0.000 0.507 14 Y N -0.460 119.848 120.300 0.012 0.000 2.458 14 Y HA 0.388 4.936 4.550 -0.003 0.000 0.256 14 Y C 1.633 177.533 175.900 0.000 0.000 1.159 14 Y CA 0.151 58.255 58.100 0.005 0.000 1.261 14 Y CB 0.986 39.449 38.460 0.005 0.000 1.119 14 Y HN 0.183 nan 8.280 nan 0.000 0.524 15 G N 0.565 109.405 108.800 0.067 0.000 2.176 15 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.253 15 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.253 15 G C 0.385 175.310 174.900 0.041 0.000 0.979 15 G CA 0.040 45.163 45.100 0.038 0.000 0.641 15 G HN 0.302 nan 8.290 nan 0.000 0.530 16 M N 2.846 122.491 119.600 0.075 0.000 2.251 16 M HA 0.374 4.852 4.480 -0.003 0.000 0.346 16 M C -1.929 174.379 176.300 0.013 0.000 1.499 16 M CA -1.612 53.701 55.300 0.022 0.000 1.128 16 M CB 0.791 33.407 32.600 0.027 0.000 1.809 16 M HN 0.064 nan 8.290 nan 0.000 0.464 17 P HA 0.244 nan 4.420 nan 0.000 0.284 17 P C -1.660 175.505 177.300 -0.225 0.000 1.253 17 P CA -0.070 62.988 63.100 -0.070 0.000 0.800 17 P CB 0.607 32.246 31.700 -0.101 0.000 0.961 18 H N 1.888 120.902 119.070 -0.094 0.000 2.589 18 H HA 0.410 4.964 4.556 -0.004 0.000 0.335 18 H C -0.129 175.071 175.328 -0.213 0.000 1.019 18 H CA -0.505 55.435 56.048 -0.180 0.000 1.213 18 H CB 0.866 30.566 29.762 -0.103 0.000 1.472 18 H HN 0.206 nan 8.280 nan 0.000 0.508 19 I N 4.130 124.525 120.570 -0.292 0.000 2.354 19 I HA 0.176 4.344 4.170 -0.003 0.000 0.292 19 I C -0.668 175.205 176.117 -0.407 0.000 0.989 19 I CA -0.764 60.392 61.300 -0.240 0.000 1.188 19 I CB 0.259 38.128 38.000 -0.220 0.000 1.342 19 I HN 0.583 nan 8.210 nan 0.000 0.457 20 Y N 4.743 125.027 120.300 -0.026 0.000 2.328 20 Y HA 0.730 5.278 4.550 -0.004 0.000 0.333 20 Y C 0.338 176.224 175.900 -0.023 0.000 0.958 20 Y CA -0.651 57.436 58.100 -0.021 0.000 1.167 20 Y CB 1.847 40.297 38.460 -0.016 0.000 1.151 20 Y HN 0.714 nan 8.280 nan 0.000 0.470 21 A N 2.194 125.064 122.820 0.084 0.000 2.612 21 A HA 0.476 4.795 4.320 -0.003 0.000 0.293 21 A C -0.337 177.289 177.584 0.070 0.000 1.075 21 A CA -0.875 51.202 52.037 0.066 0.000 0.680 21 A CB 1.286 20.330 19.000 0.074 0.000 1.279 21 A HN 0.690 nan 8.150 nan 0.000 0.411 22 N N 0.162 118.905 118.700 0.072 0.000 2.405 22 N HA 0.051 4.789 4.740 -0.003 0.000 0.175 22 N C -0.569 175.013 175.510 0.121 0.000 1.051 22 N CA 1.157 54.252 53.050 0.075 0.000 0.899 22 N CB 0.512 39.020 38.487 0.034 0.000 1.000 22 N HN 0.876 nan 8.380 nan 0.000 0.451 23 D N -2.068 118.448 120.400 0.194 0.000 2.592 23 D HA 0.227 4.865 4.640 -0.003 0.000 0.263 23 D C 0.730 177.186 176.300 0.259 0.000 1.132 23 D CA -0.494 53.643 54.000 0.229 0.000 0.996 23 D CB 0.484 41.442 40.800 0.263 0.000 1.442 23 D HN -0.320 nan 8.370 nan 0.000 0.486 24 T N -0.639 114.080 114.554 0.274 0.000 2.674 24 T HA -0.132 4.216 4.350 -0.003 0.000 0.265 24 T C 1.244 176.192 174.700 0.413 0.000 1.039 24 T CA 1.606 63.917 62.100 0.352 0.000 1.150 24 T CB -0.624 68.429 68.868 0.308 0.000 0.864 24 T HN 0.562 nan 8.240 nan 0.000 0.427 25 W N 1.459 122.858 121.300 0.165 0.000 2.338 25 W HA -0.187 4.472 4.660 -0.003 0.000 0.304 25 W C 2.186 178.734 176.519 0.049 0.000 1.212 25 W CA 1.574 58.975 57.345 0.094 0.000 1.264 25 W CB -0.492 28.945 29.460 -0.038 0.000 1.142 25 W HN 0.473 nan 8.180 nan 0.000 0.512 26 H N -0.842 118.389 119.070 0.269 0.000 2.357 26 H HA -0.177 4.377 4.556 -0.003 0.000 0.301 26 H C 1.996 177.308 175.328 -0.028 0.000 1.082 26 H CA 2.018 58.091 56.048 0.041 0.000 1.342 26 H CB -0.670 29.154 29.762 0.104 0.000 1.389 26 H HN 0.128 nan 8.280 nan 0.000 0.511 27 L N -0.281 120.999 121.223 0.095 0.000 1.989 27 L HA -0.160 4.178 4.340 -0.003 0.000 0.211 27 L C 1.537 178.243 176.870 -0.273 0.000 1.071 27 L CA 1.628 56.401 54.840 -0.112 0.000 0.749 27 L CB -0.524 41.427 42.059 -0.181 0.000 0.890 27 L HN 0.160 nan 8.230 nan 0.000 0.431 28 F N -2.318 117.653 119.950 0.034 0.000 2.407 28 F HA -0.161 4.363 4.527 -0.004 0.000 0.299 28 F C 2.232 177.959 175.800 -0.123 0.000 1.097 28 F CA 1.206 59.225 58.000 0.031 0.000 1.422 28 F CB -0.701 38.346 39.000 0.078 0.000 1.067 28 F HN 0.155 nan 8.300 nan 0.000 0.539 29 Y N 0.815 120.940 120.300 -0.291 0.000 2.145 29 Y HA -0.083 4.468 4.550 0.002 0.000 0.286 29 Y C 2.468 178.224 175.900 -0.239 0.000 1.145 29 Y CA 1.413 59.250 58.100 -0.439 0.000 1.148 29 Y CB -0.970 36.982 38.460 -0.846 0.000 0.981 29 Y HN 0.007 nan 8.280 nan 0.000 0.507 30 G N -0.383 108.467 108.800 0.083 0.000 2.491 30 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.218 30 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.218 30 G C 1.632 176.536 174.900 0.007 0.000 1.180 30 G CA 1.212 46.344 45.100 0.054 0.000 0.774 30 G HN 0.501 nan 8.290 nan 0.000 0.562 31 Y N 2.282 122.441 120.300 -0.233 0.000 2.053 31 Y HA -0.136 4.411 4.550 -0.004 0.000 0.277 31 Y C 2.863 178.485 175.900 -0.463 0.000 1.159 31 Y CA 1.364 59.289 58.100 -0.292 0.000 1.125 31 Y CB -1.014 37.302 38.460 -0.240 0.000 0.969 31 Y HN 0.137 nan 8.280 nan 0.000 0.492 32 G N -1.148 107.287 108.800 -0.609 0.000 2.476 32 G HA2 -0.385 3.574 3.960 -0.003 0.000 0.218 32 G HA3 -0.385 3.574 3.960 -0.003 0.000 0.218 32 G C 1.728 176.336 174.900 -0.487 0.000 1.164 32 G CA 1.185 45.721 45.100 -0.939 0.000 0.768 32 G HN 0.537 nan 8.290 nan 0.000 0.560 33 Y N 1.651 121.688 120.300 -0.438 0.000 2.097 33 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 33 Y C 3.029 178.729 175.900 -0.333 0.000 1.152 33 Y CA 2.326 60.245 58.100 -0.303 0.000 1.136 33 Y CB -0.477 37.870 38.460 -0.189 0.000 0.975 33 Y HN 0.141 nan 8.280 nan 0.000 0.498 34 V N -2.841 116.963 119.914 -0.184 0.000 2.427 34 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 34 V C 2.058 177.980 176.094 -0.286 0.000 1.051 34 V CA 1.707 63.845 62.300 -0.269 0.000 1.048 34 V CB -1.487 30.261 31.823 -0.124 0.000 0.666 34 V HN 0.232 nan 8.190 nan 0.000 0.456 35 V N 1.332 121.115 119.914 -0.220 0.000 2.343 35 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 35 V C 3.144 179.086 176.094 -0.253 0.000 1.051 35 V CA 2.350 64.536 62.300 -0.190 0.000 1.036 35 V CB -1.389 30.312 31.823 -0.204 0.000 0.654 35 V HN 0.677 nan 8.190 nan 0.000 0.451 36 A N -1.151 121.461 122.820 -0.346 0.000 1.969 36 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 36 A C 2.193 179.520 177.584 -0.428 0.000 1.169 36 A CA 1.661 53.536 52.037 -0.270 0.000 0.635 36 A CB -0.388 18.525 19.000 -0.144 0.000 0.810 36 A HN 0.622 nan 8.150 nan 0.000 0.445 37 Q N -0.471 118.827 119.800 -0.836 0.000 2.016 37 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 37 Q C 1.419 177.202 176.000 -0.362 0.000 0.978 37 Q CA 1.594 56.843 55.803 -0.922 0.000 0.833 37 Q CB -0.173 27.961 28.738 -1.006 0.000 0.895 37 Q HN 0.598 nan 8.270 nan 0.000 0.427 38 D N -0.292 119.950 120.400 -0.262 0.000 2.120 38 D HA -0.042 4.596 4.640 -0.003 0.000 0.202 38 D C 0.842 177.119 176.300 -0.038 0.000 0.972 38 D CA 0.993 54.921 54.000 -0.120 0.000 0.837 38 D CB 0.240 40.980 40.800 -0.101 0.000 0.989 38 D HN 0.001 nan 8.370 nan 0.000 0.469 39 R N 0.670 121.152 120.500 -0.031 0.000 2.776 39 R HA 0.188 4.526 4.340 -0.003 0.000 0.391 39 R C 1.201 177.547 176.300 0.077 0.000 1.116 39 R CA -0.258 55.860 56.100 0.031 0.000 1.056 39 R CB 0.023 30.334 30.300 0.019 0.000 1.369 39 R HN 0.096 nan 8.270 nan 0.000 0.590 40 L N 0.252 121.557 121.223 0.137 0.000 2.017 40 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 40 L C 1.806 178.896 176.870 0.366 0.000 1.073 40 L CA 1.794 56.789 54.840 0.258 0.000 0.745 40 L CB -0.462 41.803 42.059 0.344 0.000 0.894 40 L HN 0.211 nan 8.230 nan 0.000 0.432 41 F N -0.043 119.994 119.950 0.146 0.000 2.146 41 F HA -0.224 4.301 4.527 -0.003 0.000 0.298 41 F C 2.662 178.436 175.800 -0.044 0.000 1.096 41 F CA 2.036 59.950 58.000 -0.145 0.000 1.275 41 F CB -0.428 38.330 39.000 -0.404 0.000 1.008 41 F HN 0.320 nan 8.300 nan 0.000 0.480 42 Q N -0.219 119.578 119.800 -0.006 0.000 2.030 42 Q HA -0.242 4.096 4.340 -0.003 0.000 0.204 42 Q C 2.142 178.114 176.000 -0.046 0.000 0.986 42 Q CA 2.102 57.871 55.803 -0.056 0.000 0.843 42 Q CB -0.160 28.598 28.738 0.032 0.000 0.904 42 Q HN 0.327 nan 8.270 nan 0.000 0.420 43 M N 0.420 120.058 119.600 0.062 0.000 2.117 43 M HA -0.157 4.321 4.480 -0.003 0.000 0.262 43 M C 2.055 178.560 176.300 0.342 0.000 1.065 43 M CA 1.604 57.016 55.300 0.186 0.000 1.114 43 M CB -1.047 31.623 32.600 0.116 0.000 1.361 43 M HN 0.263 nan 8.290 nan 0.000 0.408 44 E N 0.553 120.923 120.200 0.283 0.000 2.077 44 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 44 E C 1.863 178.446 176.600 -0.028 0.000 0.989 44 E CA 1.451 58.009 56.400 0.264 0.000 0.800 44 E CB -0.041 29.890 29.700 0.385 0.000 0.746 44 E HN 0.226 nan 8.360 nan 0.000 0.452 45 M N -0.002 119.438 119.600 -0.268 0.000 2.200 45 M HA 0.108 4.586 4.480 -0.003 0.000 0.265 45 M C 2.235 178.420 176.300 -0.192 0.000 1.066 45 M CA 1.438 56.525 55.300 -0.354 0.000 1.127 45 M CB -1.263 30.976 32.600 -0.600 0.000 1.379 45 M HN 0.273 nan 8.290 nan 0.000 0.420 46 A N -0.020 122.739 122.820 -0.101 0.000 1.930 46 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 46 A C 2.380 179.943 177.584 -0.034 0.000 1.175 46 A CA 1.758 53.774 52.037 -0.035 0.000 0.627 46 A CB -0.655 18.358 19.000 0.022 0.000 0.815 46 A HN 0.476 nan 8.150 nan 0.000 0.443 47 R N -0.270 120.216 120.500 -0.022 0.000 2.073 47 R HA -0.121 4.217 4.340 -0.003 0.000 0.234 47 R C 2.294 178.496 176.300 -0.163 0.000 1.134 47 R CA 1.674 57.676 56.100 -0.164 0.000 0.952 47 R CB -0.270 29.776 30.300 -0.423 0.000 0.850 47 R HN 0.499 nan 8.270 nan 0.000 0.433 48 R N -0.149 120.264 120.500 -0.144 0.000 2.115 48 R HA -0.019 4.319 4.340 -0.003 0.000 0.230 48 R C 2.390 178.672 176.300 -0.030 0.000 1.111 48 R CA 1.533 57.560 56.100 -0.121 0.000 0.976 48 R CB -0.061 30.128 30.300 -0.184 0.000 0.870 48 R HN 0.216 nan 8.270 nan 0.000 0.445 49 S N 0.124 115.823 115.700 -0.000 0.000 2.355 49 S HA -0.125 4.343 4.470 -0.003 0.000 0.222 49 S C 2.120 176.770 174.600 0.084 0.000 1.031 49 S CA 1.855 60.163 58.200 0.180 0.000 0.993 49 S CB -0.271 62.991 63.200 0.104 0.000 0.859 49 S HN 0.569 nan 8.310 nan 0.000 0.453 50 T N -0.090 114.427 114.554 -0.061 0.000 3.035 50 T HA 0.059 4.407 4.350 -0.003 0.000 0.268 50 T C 1.393 175.926 174.700 -0.279 0.000 1.109 50 T CA 0.715 62.703 62.100 -0.187 0.000 1.119 50 T CB -0.172 68.577 68.868 -0.198 0.000 0.900 50 T HN 0.372 nan 8.240 nan 0.000 0.503 51 Q N 0.309 120.009 119.800 -0.166 0.000 2.246 51 Q HA 0.373 4.711 4.340 -0.003 0.000 0.222 51 Q C 0.983 176.980 176.000 -0.005 0.000 0.851 51 Q CA 0.061 55.816 55.803 -0.080 0.000 0.945 51 Q CB 0.896 29.621 28.738 -0.022 0.000 1.122 51 Q HN 0.669 nan 8.270 nan 0.000 0.508 52 G N 2.269 111.045 108.800 -0.039 0.000 2.326 52 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.286 52 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.286 52 G C 0.303 175.220 174.900 0.029 0.000 1.096 52 G CA 0.603 45.691 45.100 -0.021 0.000 1.003 52 G HN 0.348 nan 8.290 nan 0.000 0.503 53 T N -3.490 111.076 114.554 0.020 0.000 3.339 53 T HA 0.456 4.804 4.350 -0.003 0.000 0.292 53 T C 1.739 176.395 174.700 -0.074 0.000 1.012 53 T CA 0.668 62.752 62.100 -0.027 0.000 0.937 53 T CB 0.859 69.688 68.868 -0.066 0.000 1.164 53 T HN 0.460 nan 8.240 nan 0.000 0.509 54 V N 1.227 121.124 119.914 -0.028 0.000 2.453 54 V HA 0.033 4.151 4.120 -0.003 0.000 0.247 54 V C 3.124 179.124 176.094 -0.157 0.000 1.048 54 V CA 1.769 63.955 62.300 -0.189 0.000 1.049 54 V CB -1.153 30.485 31.823 -0.308 0.000 0.672 54 V HN 0.696 nan 8.190 nan 0.000 0.457 55 A N -0.371 122.474 122.820 0.041 0.000 2.019 55 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 55 A C 2.171 179.759 177.584 0.006 0.000 1.164 55 A CA 1.770 53.862 52.037 0.092 0.000 0.644 55 A CB -0.450 18.637 19.000 0.146 0.000 0.805 55 A HN 0.608 nan 8.150 nan 0.000 0.449 56 E N -0.545 119.626 120.200 -0.047 0.000 2.070 56 E HA -0.191 4.158 4.350 -0.003 0.000 0.197 56 E C 2.055 178.596 176.600 -0.098 0.000 1.004 56 E CA 2.107 58.466 56.400 -0.068 0.000 0.805 56 E CB -0.210 29.430 29.700 -0.101 0.000 0.744 56 E HN 0.678 nan 8.360 nan 0.000 0.451 57 V N -2.184 117.609 119.914 -0.202 0.000 2.949 57 V HA 0.052 4.170 4.120 -0.003 0.000 0.245 57 V C 1.792 177.842 176.094 -0.072 0.000 1.086 57 V CA 0.656 62.822 62.300 -0.224 0.000 1.097 57 V CB -0.130 31.256 31.823 -0.727 0.000 0.762 57 V HN 0.127 nan 8.190 nan 0.000 0.470 58 L N 1.073 122.227 121.223 -0.115 0.000 2.590 58 L HA 0.670 5.008 4.340 -0.003 0.000 0.227 58 L C 1.261 178.205 176.870 0.123 0.000 1.099 58 L CA 0.675 55.497 54.840 -0.030 0.000 0.872 58 L CB -0.166 41.689 42.059 -0.339 0.000 1.088 58 L HN 0.671 nan 8.230 nan 0.000 0.479 59 G N 0.745 109.620 108.800 0.124 0.000 2.566 59 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.599 59 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.599 59 G C 0.266 175.285 174.900 0.200 0.000 1.292 59 G CA -0.132 45.062 45.100 0.155 0.000 0.922 59 G HN 0.116 nan 8.290 nan 0.000 0.514 60 K N -0.218 120.261 120.400 0.131 0.000 2.107 60 K HA -0.177 4.142 4.320 -0.003 0.000 0.211 60 K C 1.681 178.313 176.600 0.054 0.000 1.049 60 K CA 2.091 58.428 56.287 0.084 0.000 0.927 60 K CB -0.182 32.347 32.500 0.049 0.000 0.714 60 K HN 0.468 nan 8.250 nan 0.000 0.452 61 D N 0.195 120.615 120.400 0.034 0.000 2.218 61 D HA -0.108 4.530 4.640 -0.003 0.000 0.204 61 D C 1.336 177.390 176.300 -0.410 0.000 0.976 61 D CA 1.087 54.974 54.000 -0.188 0.000 0.853 61 D CB -0.111 40.538 40.800 -0.252 0.000 0.939 61 D HN 0.222 nan 8.370 nan 0.000 0.481 62 F N -0.067 119.904 119.950 0.034 0.000 2.727 62 F HA 0.063 4.589 4.527 -0.003 0.000 0.302 62 F C 2.062 177.937 175.800 0.124 0.000 1.097 62 F CA -0.185 57.860 58.000 0.076 0.000 1.330 62 F CB 0.015 39.033 39.000 0.030 0.000 1.084 62 F HN -0.219 nan 8.300 nan 0.000 0.578 63 V N 0.645 120.662 119.914 0.172 0.000 2.287 63 V HA -0.354 3.764 4.120 -0.003 0.000 0.248 63 V C 2.597 178.751 176.094 0.100 0.000 1.053 63 V CA 2.267 64.639 62.300 0.121 0.000 1.027 63 V CB -0.549 31.316 31.823 0.069 0.000 0.646 63 V HN 0.325 nan 8.190 nan 0.000 0.447 64 K N -0.268 120.174 120.400 0.071 0.000 2.026 64 K HA -0.247 4.071 4.320 -0.003 0.000 0.208 64 K C 2.155 178.807 176.600 0.086 0.000 1.048 64 K CA 2.057 58.375 56.287 0.052 0.000 0.929 64 K CB -0.426 32.088 32.500 0.023 0.000 0.713 64 K HN 0.352 nan 8.250 nan 0.000 0.439 65 F N 2.454 122.407 119.950 0.005 0.000 2.065 65 F HA -0.290 4.235 4.527 -0.003 0.000 0.298 65 F C 1.693 177.525 175.800 0.054 0.000 1.112 65 F CA 2.207 60.232 58.000 0.041 0.000 1.212 65 F CB -0.473 38.600 39.000 0.122 0.000 0.975 65 F HN 0.164 nan 8.300 nan 0.000 0.476 66 D N 0.616 121.087 120.400 0.119 0.000 2.106 66 D HA -0.200 4.439 4.640 -0.003 0.000 0.191 66 D C 2.245 178.499 176.300 -0.075 0.000 0.997 66 D CA 1.735 55.741 54.000 0.010 0.000 0.834 66 D CB -0.403 40.469 40.800 0.120 0.000 0.956 66 D HN 0.376 nan 8.370 nan 0.000 0.448 67 K N 0.480 120.863 120.400 -0.028 0.000 2.063 67 K HA -0.134 4.185 4.320 -0.003 0.000 0.208 67 K C 1.654 178.217 176.600 -0.062 0.000 1.048 67 K CA 1.076 57.344 56.287 -0.031 0.000 0.928 67 K CB -0.142 32.353 32.500 -0.010 0.000 0.713 67 K HN 0.174 nan 8.250 nan 0.000 0.442 68 D N 1.132 121.470 120.400 -0.104 0.000 2.097 68 D HA -0.132 4.507 4.640 -0.003 0.000 0.195 68 D C 2.017 178.216 176.300 -0.169 0.000 0.989 68 D CA 0.853 54.780 54.000 -0.122 0.000 0.827 68 D CB -0.142 40.586 40.800 -0.120 0.000 0.966 68 D HN 0.055 nan 8.370 nan 0.000 0.456 69 I N 1.275 121.653 120.570 -0.321 0.000 2.099 69 I HA -0.240 3.928 4.170 -0.003 0.000 0.239 69 I C 2.441 178.544 176.117 -0.023 0.000 1.066 69 I CA 1.205 62.334 61.300 -0.284 0.000 1.324 69 I CB -0.842 36.858 38.000 -0.499 0.000 1.037 69 I HN 0.040 nan 8.210 nan 0.000 0.401 70 R N 0.319 120.838 120.500 0.032 0.000 2.091 70 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 70 R C 2.306 178.665 176.300 0.098 0.000 1.136 70 R CA 1.208 57.388 56.100 0.134 0.000 0.959 70 R CB -0.408 29.912 30.300 0.032 0.000 0.856 70 R HN 0.402 nan 8.270 nan 0.000 0.437 71 R N 0.200 120.732 120.500 0.054 0.000 2.193 71 R HA -0.075 4.263 4.340 -0.003 0.000 0.229 71 R C 1.339 177.700 176.300 0.102 0.000 1.110 71 R CA 0.939 57.077 56.100 0.063 0.000 0.988 71 R CB -0.198 30.120 30.300 0.031 0.000 0.871 71 R HN 0.142 nan 8.270 nan 0.000 0.458 72 N N -0.206 118.568 118.700 0.123 0.000 2.322 72 N HA -0.028 4.710 4.740 -0.003 0.000 0.194 72 N C -1.065 174.600 175.510 0.258 0.000 1.126 72 N CA 0.005 53.131 53.050 0.128 0.000 0.845 72 N CB 0.364 38.872 38.487 0.035 0.000 0.976 72 N HN 0.146 nan 8.380 nan 0.000 0.475 73 Y N -3.425 116.917 120.300 0.071 0.000 2.670 73 Y HA 0.490 5.037 4.550 -0.003 0.000 0.334 73 Y C -1.907 174.137 175.900 0.240 0.000 1.185 73 Y CA -2.132 56.043 58.100 0.125 0.000 1.053 73 Y CB 0.313 38.812 38.460 0.064 0.000 1.298 73 Y HN -0.087 nan 8.280 nan 0.000 0.459 74 W N 5.816 127.001 121.300 -0.192 0.000 2.413 74 W HA 0.326 4.984 4.660 -0.003 0.000 0.308 74 W C -2.261 174.119 176.519 -0.231 0.000 0.997 74 W CA -2.248 54.945 57.345 -0.253 0.000 1.447 74 W CB 2.031 31.438 29.460 -0.089 0.000 1.263 74 W HN 0.547 nan 8.180 nan 0.000 0.416 75 P HA -0.249 nan 4.420 nan 0.000 0.216 75 P C 1.060 178.312 177.300 -0.079 0.000 1.157 75 P CA 1.870 64.824 63.100 -0.243 0.000 0.880 75 P CB 0.398 31.871 31.700 -0.378 0.000 0.791 76 D N -0.355 119.895 120.400 -0.251 0.000 2.149 76 D HA -0.126 4.512 4.640 -0.003 0.000 0.198 76 D C 2.075 178.449 176.300 0.123 0.000 0.990 76 D CA 1.669 55.617 54.000 -0.086 0.000 0.839 76 D CB -0.879 39.867 40.800 -0.090 0.000 0.948 76 D HN 0.139 nan 8.370 nan 0.000 0.460 77 A N 0.549 123.535 122.820 0.276 0.000 1.969 77 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 77 A C 2.109 179.814 177.584 0.202 0.000 1.169 77 A CA 0.732 52.923 52.037 0.256 0.000 0.635 77 A CB -0.339 18.839 19.000 0.296 0.000 0.810 77 A HN 0.127 nan 8.150 nan 0.000 0.445 78 I N -0.484 120.232 120.570 0.244 0.000 2.286 78 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 78 I C 2.510 178.778 176.117 0.252 0.000 1.104 78 I CA 1.181 62.648 61.300 0.277 0.000 1.397 78 I CB -1.264 36.982 38.000 0.411 0.000 1.072 78 I HN 0.348 nan 8.210 nan 0.000 0.417 79 R N 0.901 121.527 120.500 0.210 0.000 2.081 79 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 79 R C 2.379 178.730 176.300 0.085 0.000 1.131 79 R CA 1.539 57.708 56.100 0.114 0.000 0.960 79 R CB -0.366 29.913 30.300 -0.035 0.000 0.856 79 R HN 0.347 nan 8.270 nan 0.000 0.436 80 A N 1.075 123.944 122.820 0.081 0.000 1.933 80 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 80 A C 1.986 179.612 177.584 0.069 0.000 1.175 80 A CA 1.219 53.296 52.037 0.068 0.000 0.628 80 A CB -0.286 18.758 19.000 0.073 0.000 0.814 80 A HN 0.348 nan 8.150 nan 0.000 0.444 81 Q N -0.574 119.278 119.800 0.087 0.000 2.172 81 Q HA 0.008 4.347 4.340 -0.003 0.000 0.200 81 Q C 1.947 177.985 176.000 0.063 0.000 0.964 81 Q CA 1.200 57.046 55.803 0.072 0.000 0.855 81 Q CB -0.235 28.551 28.738 0.081 0.000 0.918 81 Q HN 0.736 nan 8.270 nan 0.000 0.444 82 I N 0.696 121.314 120.570 0.081 0.000 2.202 82 I HA -0.226 3.943 4.170 -0.003 0.000 0.242 82 I C 2.424 178.574 176.117 0.056 0.000 1.091 82 I CA 0.885 62.229 61.300 0.073 0.000 1.368 82 I CB -0.452 37.614 38.000 0.112 0.000 1.058 82 I HN 0.140 nan 8.210 nan 0.000 0.410 83 A N 0.861 123.713 122.820 0.053 0.000 1.978 83 A HA -0.139 4.179 4.320 -0.003 0.000 0.220 83 A C 2.374 179.978 177.584 0.033 0.000 1.170 83 A CA 1.846 53.906 52.037 0.039 0.000 0.636 83 A CB -0.659 18.360 19.000 0.033 0.000 0.810 83 A HN 0.456 nan 8.150 nan 0.000 0.448 84 A N -0.908 121.932 122.820 0.033 0.000 2.238 84 A HA 0.418 4.736 4.320 -0.003 0.000 0.208 84 A C 0.896 178.494 177.584 0.023 0.000 1.177 84 A CA -0.163 51.890 52.037 0.027 0.000 0.804 84 A CB -0.394 18.622 19.000 0.028 0.000 0.823 84 A HN 0.449 nan 8.150 nan 0.000 0.482 85 L N 1.060 122.297 121.223 0.023 0.000 2.452 85 L HA 0.183 4.521 4.340 -0.003 0.000 0.267 85 L C 1.180 178.061 176.870 0.018 0.000 1.188 85 L CA -0.327 54.522 54.840 0.016 0.000 0.821 85 L CB 0.871 42.937 42.059 0.012 0.000 1.102 85 L HN 0.403 nan 8.230 nan 0.000 0.470 86 S N 1.297 117.006 115.700 0.014 0.000 2.603 86 S HA 0.239 4.707 4.470 -0.003 0.000 0.268 86 S C -1.869 172.745 174.600 0.023 0.000 1.317 86 S CA -1.118 57.092 58.200 0.018 0.000 1.012 86 S CB 1.163 64.373 63.200 0.016 0.000 0.926 86 S HN 0.409 nan 8.310 nan 0.000 0.539 87 P HA -0.127 nan 4.420 nan 0.000 0.216 87 P C 1.517 178.846 177.300 0.048 0.000 1.150 87 P CA 1.017 64.138 63.100 0.036 0.000 0.837 87 P CB 0.026 31.743 31.700 0.028 0.000 0.786 88 E N 0.133 120.360 120.200 0.045 0.000 2.047 88 E HA -0.200 4.148 4.350 -0.003 0.000 0.191 88 E C 1.350 177.972 176.600 0.037 0.000 0.987 88 E CA 1.385 57.819 56.400 0.057 0.000 0.799 88 E CB -0.513 29.219 29.700 0.054 0.000 0.752 88 E HN 0.122 nan 8.360 nan 0.000 0.449 89 D N 0.416 120.824 120.400 0.012 0.000 2.097 89 D HA -0.162 4.476 4.640 -0.003 0.000 0.195 89 D C 1.927 178.210 176.300 -0.028 0.000 0.989 89 D CA 1.094 55.080 54.000 -0.025 0.000 0.827 89 D CB -0.367 40.418 40.800 -0.025 0.000 0.966 89 D HN 0.189 nan 8.370 nan 0.000 0.456 90 M N 0.624 120.231 119.600 0.010 0.000 2.149 90 M HA -0.113 4.365 4.480 -0.003 0.000 0.261 90 M C 2.006 178.351 176.300 0.075 0.000 1.064 90 M CA 1.139 56.461 55.300 0.036 0.000 1.102 90 M CB -0.464 32.164 32.600 0.048 0.000 1.369 90 M HN -0.219 nan 8.290 nan 0.000 0.408 91 S N 0.366 116.133 115.700 0.111 0.000 2.370 91 S HA -0.128 4.340 4.470 -0.003 0.000 0.226 91 S C 1.835 176.534 174.600 0.164 0.000 1.033 91 S CA 1.642 59.976 58.200 0.223 0.000 1.011 91 S CB -0.554 62.788 63.200 0.236 0.000 0.852 91 S HN 0.599 nan 8.310 nan 0.000 0.457 92 I N 1.374 121.916 120.570 -0.046 0.000 2.118 92 I HA -0.248 3.920 4.170 -0.003 0.000 0.241 92 I C 2.086 178.075 176.117 -0.213 0.000 1.070 92 I CA 1.370 62.425 61.300 -0.409 0.000 1.327 92 I CB -0.515 37.057 38.000 -0.713 0.000 1.034 92 I HN 0.265 nan 8.210 nan 0.000 0.405 93 L N -0.311 120.844 121.223 -0.114 0.000 2.109 93 L HA -0.195 4.144 4.340 -0.003 0.000 0.207 93 L C 2.625 179.557 176.870 0.103 0.000 1.086 93 L CA 1.112 55.933 54.840 -0.032 0.000 0.760 93 L CB -0.581 41.459 42.059 -0.033 0.000 0.910 93 L HN 0.278 nan 8.230 nan 0.000 0.437 94 Q N 0.516 120.410 119.800 0.156 0.000 2.049 94 Q HA -0.061 4.277 4.340 -0.003 0.000 0.198 94 Q C 2.101 178.255 176.000 0.257 0.000 0.971 94 Q CA 1.751 57.710 55.803 0.259 0.000 0.833 94 Q CB -0.606 28.323 28.738 0.319 0.000 0.896 94 Q HN 0.361 nan 8.270 nan 0.000 0.434 95 G N -0.264 108.624 108.800 0.147 0.000 2.586 95 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.218 95 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.218 95 G C 1.266 176.072 174.900 -0.156 0.000 1.216 95 G CA 1.198 46.103 45.100 -0.325 0.000 0.786 95 G HN 0.467 nan 8.290 nan 0.000 0.583 96 Y N 1.943 122.198 120.300 -0.075 0.000 2.040 96 Y HA -0.204 4.345 4.550 -0.003 0.000 0.275 96 Y C 3.131 178.940 175.900 -0.152 0.000 1.171 96 Y CA 2.180 60.215 58.100 -0.109 0.000 1.123 96 Y CB -0.737 37.661 38.460 -0.103 0.000 0.963 96 Y HN 0.274 nan 8.280 nan 0.000 0.493 97 A N -0.147 122.803 122.820 0.217 0.000 1.908 97 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 97 A C 2.004 179.625 177.584 0.062 0.000 1.181 97 A CA 2.121 54.275 52.037 0.194 0.000 0.627 97 A CB -0.925 18.238 19.000 0.272 0.000 0.818 97 A HN 0.582 nan 8.150 nan 0.000 0.445 98 D N -0.345 120.074 120.400 0.032 0.000 2.097 98 D HA -0.091 4.547 4.640 -0.003 0.000 0.195 98 D C 2.151 178.211 176.300 -0.399 0.000 0.989 98 D CA 1.536 55.544 54.000 0.015 0.000 0.827 98 D CB -0.917 40.069 40.800 0.309 0.000 0.966 98 D HN 0.416 nan 8.370 nan 0.000 0.456 99 G N 0.895 109.180 108.800 -0.859 0.000 2.491 99 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 99 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 99 G C 1.683 176.299 174.900 -0.474 0.000 1.180 99 G CA 0.929 45.303 45.100 -1.210 0.000 0.774 99 G HN 0.197 nan 8.290 nan 0.000 0.562 100 M N 0.247 119.625 119.600 -0.369 0.000 2.086 100 M HA -0.084 4.394 4.480 -0.003 0.000 0.261 100 M C 2.528 178.774 176.300 -0.089 0.000 1.067 100 M CA 1.269 56.402 55.300 -0.279 0.000 1.116 100 M CB -0.469 31.846 32.600 -0.474 0.000 1.348 100 M HN 0.160 nan 8.290 nan 0.000 0.407 101 N N 0.869 119.547 118.700 -0.037 0.000 2.104 101 N HA -0.106 4.633 4.740 -0.003 0.000 0.190 101 N C 1.688 177.247 175.510 0.080 0.000 1.024 101 N CA 1.708 54.799 53.050 0.067 0.000 0.853 101 N CB -0.561 37.994 38.487 0.113 0.000 1.008 101 N HN 0.338 nan 8.380 nan 0.000 0.424 102 A N 0.935 123.811 122.820 0.094 0.000 1.859 102 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 102 A C 2.125 179.864 177.584 0.257 0.000 1.198 102 A CA 1.524 53.688 52.037 0.212 0.000 0.629 102 A CB -1.243 17.931 19.000 0.291 0.000 0.830 102 A HN 0.612 nan 8.150 nan 0.000 0.446 103 W N 0.293 121.645 121.300 0.086 0.000 2.402 103 W HA -0.098 4.559 4.660 -0.005 0.000 0.286 103 W C 1.760 178.233 176.519 -0.076 0.000 1.221 103 W CA 1.523 58.810 57.345 -0.097 0.000 1.257 103 W CB -0.187 28.993 29.460 -0.466 0.000 1.120 103 W HN 0.355 nan 8.180 nan 0.000 0.551 104 I N 0.818 121.374 120.570 -0.024 0.000 2.315 104 I HA -0.306 3.862 4.170 -0.003 0.000 0.248 104 I C 2.063 178.094 176.117 -0.143 0.000 1.117 104 I CA 1.492 62.745 61.300 -0.080 0.000 1.404 104 I CB -0.588 37.438 38.000 0.044 0.000 1.071 104 I HN -0.215 nan 8.210 nan 0.000 0.419 105 D N 1.328 121.673 120.400 -0.092 0.000 2.084 105 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 105 D C 2.163 178.356 176.300 -0.178 0.000 0.990 105 D CA 1.268 55.217 54.000 -0.084 0.000 0.826 105 D CB -0.235 40.560 40.800 -0.008 0.000 0.971 105 D HN 0.344 nan 8.370 nan 0.000 0.453 106 K N 0.609 120.835 120.400 -0.291 0.000 2.063 106 K HA -0.091 4.227 4.320 -0.003 0.000 0.208 106 K C 2.285 178.616 176.600 -0.449 0.000 1.048 106 K CA 0.777 56.824 56.287 -0.400 0.000 0.928 106 K CB -0.439 31.669 32.500 -0.653 0.000 0.713 106 K HN 0.028 nan 8.250 nan 0.000 0.442 107 V N 2.616 122.184 119.914 -0.576 0.000 2.287 107 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 107 V C 1.787 177.738 176.094 -0.239 0.000 1.053 107 V CA 1.819 63.877 62.300 -0.403 0.000 1.027 107 V CB -0.537 31.083 31.823 -0.338 0.000 0.646 107 V HN 0.353 nan 8.190 nan 0.000 0.447 108 N N -0.664 117.914 118.700 -0.205 0.000 2.512 108 N HA -0.077 4.661 4.740 -0.003 0.000 0.183 108 N C 1.740 177.188 175.510 -0.105 0.000 1.073 108 N CA 1.165 54.133 53.050 -0.137 0.000 0.911 108 N CB 0.043 38.466 38.487 -0.107 0.000 0.964 108 N HN 0.424 nan 8.380 nan 0.000 0.447 109 T N -0.511 113.972 114.554 -0.118 0.000 3.031 109 T HA 0.062 4.410 4.350 -0.003 0.000 0.254 109 T C 0.615 175.265 174.700 -0.085 0.000 1.060 109 T CA 0.408 62.454 62.100 -0.091 0.000 1.135 109 T CB 0.173 68.983 68.868 -0.098 0.000 0.896 109 T HN 0.277 nan 8.240 nan 0.000 0.472 110 N N 0.632 119.266 118.700 -0.110 0.000 2.697 110 N HA 0.179 4.917 4.740 -0.003 0.000 0.253 110 N C -2.660 172.799 175.510 -0.085 0.000 1.604 110 N CA -1.271 51.727 53.050 -0.087 0.000 0.772 110 N CB 1.343 39.772 38.487 -0.098 0.000 1.267 110 N HN 0.001 nan 8.380 nan 0.000 0.510 111 P HA 0.033 nan 4.420 nan 0.000 0.245 111 P C 0.118 177.400 177.300 -0.031 0.000 1.212 111 P CA 0.707 63.772 63.100 -0.059 0.000 0.774 111 P CB 0.268 31.931 31.700 -0.061 0.000 0.999 112 E N -0.706 119.478 120.200 -0.026 0.000 2.371 112 E HA -0.034 4.314 4.350 -0.003 0.000 0.194 112 E C 1.246 177.842 176.600 -0.006 0.000 1.012 112 E CA 1.289 57.681 56.400 -0.014 0.000 0.860 112 E CB -0.817 28.875 29.700 -0.013 0.000 0.811 112 E HN 0.311 nan 8.360 nan 0.000 0.502 113 T N -2.885 111.665 114.554 -0.006 0.000 2.993 113 T HA 0.272 4.621 4.350 -0.003 0.000 0.260 113 T C 1.395 176.111 174.700 0.027 0.000 0.939 113 T CA -0.333 61.773 62.100 0.010 0.000 0.886 113 T CB -0.062 68.813 68.868 0.011 0.000 1.209 113 T HN 0.025 nan 8.240 nan 0.000 0.518 114 L N 0.123 121.349 121.223 0.005 0.000 2.609 114 L HA 0.510 4.848 4.340 -0.003 0.000 0.230 114 L C 0.323 177.225 176.870 0.054 0.000 1.087 114 L CA -0.224 54.635 54.840 0.030 0.000 0.874 114 L CB 0.353 42.356 42.059 -0.093 0.000 1.114 114 L HN 0.204 nan 8.230 nan 0.000 0.488 115 L N 2.682 123.916 121.223 0.019 0.000 2.361 115 L HA 0.297 4.636 4.340 -0.003 0.000 0.278 115 L C -2.049 174.899 176.870 0.130 0.000 1.113 115 L CA -1.296 53.569 54.840 0.043 0.000 0.849 115 L CB 0.173 42.224 42.059 -0.013 0.000 1.155 115 L HN -0.203 nan 8.230 nan 0.000 0.452 116 P HA -0.057 nan 4.420 nan 0.000 0.260 116 P C 0.247 177.623 177.300 0.128 0.000 1.172 116 P CA 0.212 63.453 63.100 0.235 0.000 0.760 116 P CB 0.478 32.421 31.700 0.404 0.000 0.773 117 K N 3.226 123.633 120.400 0.012 0.000 2.089 117 K HA -0.319 3.999 4.320 -0.003 0.000 0.210 117 K C 1.504 178.011 176.600 -0.154 0.000 1.048 117 K CA 1.901 58.156 56.287 -0.055 0.000 0.926 117 K CB -0.078 32.383 32.500 -0.066 0.000 0.714 117 K HN 0.373 nan 8.250 nan 0.000 0.448 118 Q N -0.471 119.115 119.800 -0.356 0.000 2.234 118 Q HA -0.136 4.202 4.340 -0.003 0.000 0.206 118 Q C 1.769 177.388 176.000 -0.635 0.000 0.980 118 Q CA 1.758 57.148 55.803 -0.689 0.000 0.869 118 Q CB -0.221 27.606 28.738 -1.519 0.000 0.912 118 Q HN 0.312 nan 8.270 nan 0.000 0.436 119 F N 0.631 120.355 119.950 -0.377 0.000 2.146 119 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 119 F C 1.897 177.569 175.800 -0.213 0.000 1.096 119 F CA 0.932 58.732 58.000 -0.333 0.000 1.275 119 F CB -0.323 38.533 39.000 -0.241 0.000 1.008 119 F HN 0.132 nan 8.300 nan 0.000 0.480 120 N N -0.206 118.507 118.700 0.023 0.000 2.084 120 N HA -0.134 4.604 4.740 -0.003 0.000 0.190 120 N C 1.892 177.360 175.510 -0.069 0.000 1.030 120 N CA 2.023 55.065 53.050 -0.013 0.000 0.849 120 N CB -1.057 37.416 38.487 -0.023 0.000 1.012 120 N HN 0.185 nan 8.380 nan 0.000 0.423 121 T N 0.735 115.191 114.554 -0.164 0.000 2.665 121 T HA -0.106 4.242 4.350 -0.003 0.000 0.268 121 T C 1.584 176.037 174.700 -0.411 0.000 1.035 121 T CA 1.171 63.079 62.100 -0.319 0.000 1.151 121 T CB -0.413 68.176 68.868 -0.464 0.000 0.862 121 T HN 0.169 nan 8.240 nan 0.000 0.438 122 F N 0.907 120.816 119.950 -0.067 0.000 2.710 122 F HA 0.327 4.852 4.527 -0.003 0.000 0.298 122 F C 1.863 177.804 175.800 0.236 0.000 1.137 122 F CA 0.134 58.205 58.000 0.117 0.000 1.444 122 F CB -0.458 38.711 39.000 0.281 0.000 1.111 122 F HN 0.316 nan 8.300 nan 0.000 0.580 123 G N 1.212 110.151 108.800 0.232 0.000 2.298 123 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.287 123 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.287 123 G C -0.245 174.878 174.900 0.371 0.000 1.075 123 G CA 0.410 45.645 45.100 0.226 0.000 0.960 123 G HN 0.490 nan 8.290 nan 0.000 0.502 124 F N -2.071 118.042 119.950 0.273 0.000 2.779 124 F HA 0.884 5.409 4.527 -0.003 0.000 0.316 124 F C -0.238 175.768 175.800 0.343 0.000 1.164 124 F CA -0.743 57.416 58.000 0.265 0.000 0.924 124 F CB 0.943 40.096 39.000 0.254 0.000 1.348 124 F HN 0.607 nan 8.300 nan 0.000 0.467 125 T N -1.127 113.634 114.554 0.345 0.000 2.906 125 T HA 0.716 5.064 4.350 -0.003 0.000 0.295 125 T C -3.225 171.516 174.700 0.068 0.000 1.075 125 T CA -2.123 59.959 62.100 -0.031 0.000 1.005 125 T CB 1.903 70.728 68.868 -0.073 0.000 1.136 125 T HN 0.638 nan 8.240 nan 0.000 0.498 126 P HA 0.340 nan 4.420 nan 0.000 0.271 126 P C -0.817 176.517 177.300 0.056 0.000 1.216 126 P CA -0.388 62.664 63.100 -0.080 0.000 0.776 126 P CB 0.672 32.206 31.700 -0.277 0.000 0.881 127 K N 2.200 122.690 120.400 0.151 0.000 2.238 127 K HA 0.457 4.775 4.320 -0.003 0.000 0.239 127 K C 0.391 177.109 176.600 0.197 0.000 0.987 127 K CA -0.876 55.480 56.287 0.114 0.000 0.857 127 K CB 1.547 34.081 32.500 0.056 0.000 1.154 127 K HN 0.329 nan 8.250 nan 0.000 0.439 128 R N 0.411 121.011 120.500 0.168 0.000 2.539 128 R HA 0.178 4.516 4.340 -0.003 0.000 0.275 128 R C -0.761 175.679 176.300 0.234 0.000 1.077 128 R CA -0.261 55.995 56.100 0.260 0.000 1.097 128 R CB 0.401 30.807 30.300 0.176 0.000 1.018 128 R HN 0.407 nan 8.270 nan 0.000 0.483 129 W N 1.211 122.557 121.300 0.077 0.000 2.516 129 W HA 0.282 4.940 4.660 -0.003 0.000 0.343 129 W C 0.086 176.666 176.519 0.101 0.000 1.094 129 W CA -0.463 56.936 57.345 0.090 0.000 1.250 129 W CB 1.036 30.551 29.460 0.092 0.000 1.308 129 W HN 0.577 nan 8.180 nan 0.000 0.588 130 E N 1.317 121.689 120.200 0.286 0.000 2.378 130 E HA 0.485 4.833 4.350 -0.003 0.000 0.265 130 E C -2.308 174.443 176.600 0.250 0.000 0.932 130 E CA -1.993 54.550 56.400 0.237 0.000 0.795 130 E CB 1.821 31.627 29.700 0.177 0.000 1.296 130 E HN -0.050 nan 8.360 nan 0.000 0.438 131 P HA -0.201 nan 4.420 nan 0.000 0.217 131 P C 0.898 178.299 177.300 0.167 0.000 1.151 131 P CA 1.067 64.267 63.100 0.167 0.000 0.849 131 P CB -0.034 31.749 31.700 0.139 0.000 0.787 132 F N 1.116 121.095 119.950 0.048 0.000 2.126 132 F HA -0.226 4.298 4.527 -0.004 0.000 0.299 132 F C 1.664 177.474 175.800 0.017 0.000 1.096 132 F CA 1.764 59.782 58.000 0.029 0.000 1.255 132 F CB -0.729 38.281 39.000 0.017 0.000 0.997 132 F HN -0.149 nan 8.300 nan 0.000 0.479 133 D N 0.115 120.513 120.400 -0.004 0.000 2.117 133 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 133 D C 2.549 178.827 176.300 -0.036 0.000 0.987 133 D CA 1.768 55.674 54.000 -0.156 0.000 0.829 133 D CB -0.627 40.033 40.800 -0.233 0.000 0.961 133 D HN 0.285 nan 8.370 nan 0.000 0.460 134 V N 1.533 121.511 119.914 0.107 0.000 2.358 134 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 134 V C 2.570 178.600 176.094 -0.108 0.000 1.047 134 V CA 1.745 64.054 62.300 0.016 0.000 1.035 134 V CB -0.801 30.961 31.823 -0.101 0.000 0.658 134 V HN 0.169 nan 8.190 nan 0.000 0.452 135 A N -0.471 122.274 122.820 -0.126 0.000 1.877 135 A HA -0.197 4.121 4.320 -0.003 0.000 0.216 135 A C 2.205 179.716 177.584 -0.122 0.000 1.186 135 A CA 1.890 53.859 52.037 -0.113 0.000 0.620 135 A CB -0.496 18.450 19.000 -0.090 0.000 0.822 135 A HN 0.385 nan 8.150 nan 0.000 0.443 136 M N -0.125 119.291 119.600 -0.307 0.000 2.202 136 M HA -0.092 4.387 4.480 -0.003 0.000 0.262 136 M C 1.983 178.159 176.300 -0.207 0.000 1.063 136 M CA 0.961 56.044 55.300 -0.362 0.000 1.097 136 M CB -1.147 31.079 32.600 -0.622 0.000 1.382 136 M HN 0.348 nan 8.290 nan 0.000 0.413 137 I N -0.838 119.671 120.570 -0.102 0.000 2.142 137 I HA -0.311 3.857 4.170 -0.003 0.000 0.240 137 I C 2.432 178.551 176.117 0.003 0.000 1.078 137 I CA 1.593 62.879 61.300 -0.023 0.000 1.343 137 I CB -1.327 36.707 38.000 0.056 0.000 1.046 137 I HN 0.181 nan 8.210 nan 0.000 0.405 138 F N 1.710 121.591 119.950 -0.115 0.000 2.084 138 F HA -0.172 4.353 4.527 -0.002 0.000 0.296 138 F C 2.482 178.233 175.800 -0.082 0.000 1.111 138 F CA 1.532 59.481 58.000 -0.085 0.000 1.224 138 F CB -0.476 38.469 39.000 -0.092 0.000 0.991 138 F HN -0.212 nan 8.300 nan 0.000 0.471 139 V N 0.668 120.550 119.914 -0.053 0.000 2.255 139 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 139 V C 2.763 178.708 176.094 -0.250 0.000 1.051 139 V CA 2.130 64.337 62.300 -0.155 0.000 1.018 139 V CB -1.768 30.013 31.823 -0.070 0.000 0.641 139 V HN 0.559 nan 8.190 nan 0.000 0.445 140 G N -0.485 108.168 108.800 -0.246 0.000 2.448 140 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.219 140 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.219 140 G C 1.575 176.352 174.900 -0.206 0.000 1.127 140 G CA 1.612 46.564 45.100 -0.246 0.000 0.766 140 G HN 0.617 nan 8.290 nan 0.000 0.552 141 T N -4.010 110.425 114.554 -0.197 0.000 3.010 141 T HA 0.354 4.702 4.350 -0.003 0.000 0.257 141 T C 1.746 176.353 174.700 -0.154 0.000 1.020 141 T CA 0.625 62.632 62.100 -0.156 0.000 0.938 141 T CB 0.342 69.164 68.868 -0.076 0.000 1.049 141 T HN 0.100 nan 8.240 nan 0.000 0.522 142 M N 1.264 120.697 119.600 -0.279 0.000 2.971 142 M HA 0.666 5.144 4.480 -0.003 0.000 0.238 142 M C 2.220 178.366 176.300 -0.256 0.000 1.582 142 M CA 1.035 56.172 55.300 -0.272 0.000 1.223 142 M CB -0.383 31.839 32.600 -0.630 0.000 1.238 142 M HN 0.132 nan 8.290 nan 0.000 0.568 143 A N 0.655 123.250 122.820 -0.374 0.000 1.897 143 A HA -0.051 4.267 4.320 -0.003 0.000 0.215 143 A C 1.742 179.242 177.584 -0.141 0.000 1.181 143 A CA 1.953 53.866 52.037 -0.206 0.000 0.620 143 A CB -0.836 18.050 19.000 -0.191 0.000 0.821 143 A HN 0.625 nan 8.150 nan 0.000 0.443 144 N N -0.940 117.656 118.700 -0.173 0.000 2.333 144 N HA -0.021 4.717 4.740 -0.003 0.000 0.178 144 N C 1.747 177.135 175.510 -0.204 0.000 1.018 144 N CA 1.011 53.967 53.050 -0.156 0.000 0.882 144 N CB -0.357 38.035 38.487 -0.158 0.000 0.984 144 N HN 0.579 nan 8.380 nan 0.000 0.434 145 R N -0.355 119.973 120.500 -0.286 0.000 2.062 145 R HA 0.084 4.422 4.340 -0.003 0.000 0.226 145 R C 0.470 176.378 176.300 -0.654 0.000 1.125 145 R CA 1.149 56.933 56.100 -0.527 0.000 0.966 145 R CB -0.010 29.861 30.300 -0.715 0.000 0.861 145 R HN 0.093 nan 8.270 nan 0.000 0.433 146 F N -1.328 118.574 119.950 -0.080 0.000 2.661 146 F HA 0.318 4.843 4.527 -0.003 0.000 0.306 146 F C 1.075 176.843 175.800 -0.053 0.000 1.094 146 F CA -0.187 57.776 58.000 -0.060 0.000 1.254 146 F CB 1.129 40.094 39.000 -0.058 0.000 1.040 146 F HN -0.070 nan 8.300 nan 0.000 0.562 147 S N -1.010 114.716 115.700 0.045 0.000 2.993 147 S HA 0.070 4.539 4.470 -0.003 0.000 0.257 147 S C 0.208 174.810 174.600 0.003 0.000 0.997 147 S CA -0.127 58.094 58.200 0.035 0.000 1.191 147 S CB -0.078 63.140 63.200 0.031 0.000 1.143 147 S HN 0.171 nan 8.310 nan 0.000 0.655 148 D N 1.295 121.682 120.400 -0.022 0.000 2.643 148 D HA 0.342 4.980 4.640 -0.003 0.000 0.244 148 D C -0.550 175.736 176.300 -0.023 0.000 1.257 148 D CA 0.044 54.028 54.000 -0.026 0.000 0.831 148 D CB 0.442 41.215 40.800 -0.045 0.000 1.043 148 D HN 0.097 nan 8.370 nan 0.000 0.488 149 S N 0.264 115.957 115.700 -0.011 0.000 2.448 149 S HA 0.535 5.003 4.470 -0.003 0.000 0.279 149 S C -0.150 174.448 174.600 -0.003 0.000 1.195 149 S CA -0.325 57.869 58.200 -0.010 0.000 1.051 149 S CB 0.954 64.155 63.200 0.002 0.000 0.948 149 S HN 0.359 nan 8.310 nan 0.000 0.493 150 T N -0.706 113.845 114.554 -0.005 0.000 2.889 150 T HA 0.549 4.897 4.350 -0.003 0.000 0.315 150 T C 0.062 174.762 174.700 0.000 0.000 1.291 150 T CA -0.921 61.179 62.100 0.001 0.000 1.028 150 T CB 1.589 70.460 68.868 0.005 0.000 1.235 150 T HN 0.379 nan 8.240 nan 0.000 0.491 151 S N -0.764 114.941 115.700 0.008 0.000 3.031 151 S HA 0.235 4.703 4.470 -0.003 0.000 0.253 151 S C 0.851 175.467 174.600 0.027 0.000 0.996 151 S CA -0.549 57.658 58.200 0.012 0.000 1.098 151 S CB -0.194 63.011 63.200 0.009 0.000 1.042 151 S HN 0.719 nan 8.310 nan 0.000 0.593 152 E N 1.785 122.000 120.200 0.026 0.000 2.114 152 E HA -0.158 4.191 4.350 -0.003 0.000 0.199 152 E C 1.334 177.945 176.600 0.019 0.000 1.008 152 E CA 1.907 58.325 56.400 0.031 0.000 0.810 152 E CB -0.479 29.234 29.700 0.021 0.000 0.739 152 E HN 0.641 nan 8.360 nan 0.000 0.456 153 I N 1.286 121.861 120.570 0.009 0.000 2.252 153 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 153 I C 1.898 178.018 176.117 0.006 0.000 1.102 153 I CA 0.949 62.250 61.300 0.001 0.000 1.385 153 I CB -0.200 37.799 38.000 -0.002 0.000 1.064 153 I HN 0.005 nan 8.210 nan 0.000 0.414 154 D N 0.834 121.244 120.400 0.017 0.000 2.117 154 D HA -0.135 4.503 4.640 -0.003 0.000 0.198 154 D C 1.920 178.252 176.300 0.053 0.000 0.982 154 D CA 1.097 55.113 54.000 0.027 0.000 0.828 154 D CB -0.434 40.381 40.800 0.024 0.000 0.967 154 D HN 0.273 nan 8.370 nan 0.000 0.464 155 N N 0.699 119.448 118.700 0.081 0.000 2.104 155 N HA -0.135 4.603 4.740 -0.003 0.000 0.190 155 N C 1.870 177.407 175.510 0.045 0.000 1.024 155 N CA 0.345 53.499 53.050 0.174 0.000 0.853 155 N CB -0.564 38.078 38.487 0.257 0.000 1.008 155 N HN 0.166 nan 8.380 nan 0.000 0.424 156 L N 0.861 122.063 121.223 -0.034 0.000 2.046 156 L HA -0.055 4.284 4.340 -0.003 0.000 0.208 156 L C 2.051 178.882 176.870 -0.065 0.000 1.077 156 L CA 1.652 56.434 54.840 -0.098 0.000 0.747 156 L CB -0.869 41.150 42.059 -0.066 0.000 0.896 156 L HN 0.156 nan 8.230 nan 0.000 0.432 157 A N -0.523 122.286 122.820 -0.019 0.000 1.883 157 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 157 A C 2.260 179.850 177.584 0.011 0.000 1.186 157 A CA 2.049 54.083 52.037 -0.005 0.000 0.624 157 A CB -1.121 17.883 19.000 0.006 0.000 0.822 157 A HN 0.526 nan 8.150 nan 0.000 0.444 158 L N -0.662 120.589 121.223 0.046 0.000 1.989 158 L HA -0.153 4.185 4.340 -0.003 0.000 0.211 158 L C 2.288 179.209 176.870 0.084 0.000 1.071 158 L CA 2.366 57.264 54.840 0.097 0.000 0.749 158 L CB -0.646 41.519 42.059 0.176 0.000 0.890 158 L HN 0.348 nan 8.230 nan 0.000 0.431 159 L N -0.734 120.484 121.223 -0.009 0.000 2.042 159 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 159 L C 2.317 179.147 176.870 -0.068 0.000 1.076 159 L CA 2.550 57.299 54.840 -0.151 0.000 0.749 159 L CB -1.109 40.607 42.059 -0.572 0.000 0.893 159 L HN 0.409 nan 8.230 nan 0.000 0.432 160 T N -0.253 114.267 114.554 -0.058 0.000 2.746 160 T HA -0.135 4.213 4.350 -0.003 0.000 0.267 160 T C 1.892 176.592 174.700 -0.001 0.000 1.039 160 T CA 1.314 63.395 62.100 -0.032 0.000 1.142 160 T CB -0.493 68.355 68.868 -0.033 0.000 0.866 160 T HN 0.547 nan 8.240 nan 0.000 0.444 161 A N 1.155 123.984 122.820 0.015 0.000 1.930 161 A HA 0.070 4.388 4.320 -0.003 0.000 0.217 161 A C 2.267 179.880 177.584 0.048 0.000 1.175 161 A CA 1.037 53.088 52.037 0.023 0.000 0.627 161 A CB -0.741 18.277 19.000 0.030 0.000 0.815 161 A HN 0.478 nan 8.150 nan 0.000 0.443 162 L N -0.980 120.306 121.223 0.105 0.000 2.141 162 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 162 L C 2.447 179.434 176.870 0.195 0.000 1.094 162 L CA 1.405 56.374 54.840 0.215 0.000 0.763 162 L CB -0.372 41.847 42.059 0.267 0.000 0.908 162 L HN 0.355 nan 8.230 nan 0.000 0.437 163 K N -0.207 120.252 120.400 0.098 0.000 2.167 163 K HA -0.106 4.212 4.320 -0.003 0.000 0.203 163 K C 1.392 178.013 176.600 0.036 0.000 1.052 163 K CA 1.025 57.353 56.287 0.069 0.000 0.956 163 K CB 0.011 32.526 32.500 0.025 0.000 0.735 163 K HN 0.173 nan 8.250 nan 0.000 0.451 164 D N 0.517 120.922 120.400 0.009 0.000 2.277 164 D HA -0.095 4.544 4.640 -0.003 0.000 0.208 164 D C 1.666 177.928 176.300 -0.062 0.000 0.962 164 D CA 1.040 55.028 54.000 -0.020 0.000 0.865 164 D CB 0.264 41.050 40.800 -0.023 0.000 0.939 164 D HN 0.089 nan 8.370 nan 0.000 0.510 165 K N -0.819 119.516 120.400 -0.108 0.000 2.172 165 K HA 0.007 4.325 4.320 -0.003 0.000 0.203 165 K C 0.847 177.220 176.600 -0.378 0.000 1.040 165 K CA 0.678 56.783 56.287 -0.304 0.000 0.974 165 K CB -0.031 32.209 32.500 -0.433 0.000 0.857 165 K HN 0.024 nan 8.250 nan 0.000 0.464 166 Y N 0.602 120.913 120.300 0.018 0.000 2.458 166 Y HA 0.375 4.923 4.550 -0.003 0.000 0.256 166 Y C 0.575 176.484 175.900 0.015 0.000 1.159 166 Y CA 0.065 58.177 58.100 0.019 0.000 1.261 166 Y CB 0.789 39.266 38.460 0.028 0.000 1.119 166 Y HN 0.346 nan 8.280 nan 0.000 0.524 167 G N -0.331 108.537 108.800 0.114 0.000 2.781 167 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.683 167 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.683 167 G C 0.572 175.523 174.900 0.085 0.000 1.390 167 G CA -0.512 44.634 45.100 0.077 0.000 0.850 167 G HN -0.005 nan 8.290 nan 0.000 0.557 168 V N 0.846 120.791 119.914 0.051 0.000 2.231 168 V HA -0.259 3.860 4.120 -0.003 0.000 0.248 168 V C 3.036 179.156 176.094 0.043 0.000 1.054 168 V CA 3.354 65.677 62.300 0.038 0.000 1.015 168 V CB -0.987 30.848 31.823 0.020 0.000 0.638 168 V HN 0.963 nan 8.190 nan 0.000 0.444 169 S N -0.986 114.740 115.700 0.042 0.000 2.402 169 S HA -0.229 4.239 4.470 -0.003 0.000 0.229 169 S C 1.938 176.563 174.600 0.042 0.000 1.021 169 S CA 1.463 59.685 58.200 0.037 0.000 0.974 169 S CB -0.299 62.918 63.200 0.029 0.000 0.800 169 S HN 0.590 nan 8.310 nan 0.000 0.484 170 Q N 1.588 121.424 119.800 0.060 0.000 2.137 170 Q HA 0.100 4.438 4.340 -0.003 0.000 0.198 170 Q C 2.119 178.143 176.000 0.040 0.000 0.960 170 Q CA 1.577 57.408 55.803 0.046 0.000 0.847 170 Q CB -1.014 27.781 28.738 0.096 0.000 0.915 170 Q HN 0.465 nan 8.270 nan 0.000 0.448 171 G N 0.537 109.418 108.800 0.135 0.000 2.440 171 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.218 171 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.218 171 G C 1.396 176.369 174.900 0.121 0.000 1.154 171 G CA 1.200 46.403 45.100 0.172 0.000 0.767 171 G HN 0.420 nan 8.290 nan 0.000 0.552 172 M N 1.500 121.151 119.600 0.085 0.000 2.132 172 M HA 0.230 4.708 4.480 -0.003 0.000 0.263 172 M C 2.627 179.005 176.300 0.131 0.000 1.065 172 M CA 1.657 57.015 55.300 0.098 0.000 1.122 172 M CB -0.441 32.189 32.600 0.051 0.000 1.365 172 M HN 0.209 nan 8.290 nan 0.000 0.411 173 A N -1.087 121.772 122.820 0.065 0.000 1.969 173 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 173 A C 2.116 179.711 177.584 0.019 0.000 1.169 173 A CA 1.708 53.768 52.037 0.039 0.000 0.635 173 A CB -1.091 17.910 19.000 0.002 0.000 0.810 173 A HN 0.386 nan 8.150 nan 0.000 0.445 174 V N -1.267 118.631 119.914 -0.026 0.000 2.358 174 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 174 V C 2.219 178.344 176.094 0.051 0.000 1.047 174 V CA 1.880 64.139 62.300 -0.069 0.000 1.035 174 V CB -1.015 30.642 31.823 -0.276 0.000 0.658 174 V HN 0.604 nan 8.190 nan 0.000 0.452 175 F N 2.323 122.268 119.950 -0.008 0.000 2.091 175 F HA -0.235 4.290 4.527 -0.003 0.000 0.299 175 F C 2.302 178.118 175.800 0.027 0.000 1.103 175 F CA 2.066 60.073 58.000 0.011 0.000 1.228 175 F CB -0.409 38.601 39.000 0.017 0.000 0.984 175 F HN 0.217 nan 8.300 nan 0.000 0.477 176 N N 0.107 118.874 118.700 0.111 0.000 2.453 176 N HA -0.174 4.564 4.740 -0.003 0.000 0.183 176 N C 1.749 177.310 175.510 0.085 0.000 1.041 176 N CA 0.927 54.018 53.050 0.068 0.000 0.900 176 N CB -0.440 38.120 38.487 0.122 0.000 0.961 176 N HN 0.579 nan 8.380 nan 0.000 0.443 177 Q N 0.170 120.005 119.800 0.058 0.000 2.250 177 Q HA 0.141 4.479 4.340 -0.003 0.000 0.200 177 Q C 1.757 177.830 176.000 0.122 0.000 0.941 177 Q CA 0.298 56.172 55.803 0.120 0.000 0.872 177 Q CB 0.364 29.129 28.738 0.044 0.000 0.965 177 Q HN 0.305 nan 8.270 nan 0.000 0.480 178 L N -0.184 120.996 121.223 -0.072 0.000 2.253 178 L HA 0.098 4.436 4.340 -0.003 0.000 0.205 178 L C 0.902 177.508 176.870 -0.440 0.000 1.078 178 L CA 0.584 55.303 54.840 -0.201 0.000 0.805 178 L CB 0.336 42.291 42.059 -0.173 0.000 0.963 178 L HN -0.107 nan 8.230 nan 0.000 0.459 179 K N 0.787 120.861 120.400 -0.544 0.000 3.029 179 K HA 0.143 4.461 4.320 -0.003 0.000 0.169 179 K C -0.891 175.446 176.600 -0.440 0.000 1.090 179 K CA -0.659 55.226 56.287 -0.670 0.000 0.883 179 K CB -0.100 31.914 32.500 -0.809 0.000 1.080 179 K HN 0.074 nan 8.250 nan 0.000 0.613 180 W N 2.352 123.531 121.300 -0.202 0.000 2.112 180 W HA 0.196 4.854 4.660 -0.003 0.000 0.349 180 W C 0.681 177.153 176.519 -0.078 0.000 1.289 180 W CA -0.983 56.292 57.345 -0.117 0.000 1.256 180 W CB 0.026 29.438 29.460 -0.081 0.000 1.148 180 W HN 0.215 nan 8.180 nan 0.000 0.590 181 L N 2.370 123.748 121.223 0.259 0.000 2.068 181 L HA 0.158 4.497 4.340 -0.003 0.000 0.204 181 L C 0.608 177.613 176.870 0.226 0.000 1.076 181 L CA 1.439 56.384 54.840 0.175 0.000 0.753 181 L CB -0.802 41.331 42.059 0.124 0.000 0.910 181 L HN 0.477 nan 8.230 nan 0.000 0.439 182 V N -2.518 117.538 119.914 0.236 0.000 3.049 182 V HA 0.620 4.738 4.120 -0.003 0.000 0.309 182 V C -0.999 175.073 176.094 -0.037 0.000 1.148 182 V CA -1.024 61.367 62.300 0.152 0.000 0.990 182 V CB 1.756 33.616 31.823 0.062 0.000 1.039 182 V HN 0.294 nan 8.190 nan 0.000 0.430 183 N N 2.903 121.511 118.700 -0.153 0.000 2.533 183 N HA 0.544 5.282 4.740 -0.003 0.000 0.289 183 N C -2.092 173.305 175.510 -0.189 0.000 1.103 183 N CA -1.663 51.139 53.050 -0.413 0.000 0.877 183 N CB 2.575 40.541 38.487 -0.869 0.000 1.419 183 N HN 0.560 nan 8.380 nan 0.000 0.517 184 P HA -0.001 nan 4.420 nan 0.000 0.230 184 P C 0.750 177.996 177.300 -0.091 0.000 1.158 184 P CA 0.676 63.715 63.100 -0.101 0.000 0.769 184 P CB 0.226 31.872 31.700 -0.090 0.000 0.807 185 S N -1.332 114.296 115.700 -0.119 0.000 2.548 185 S HA 0.318 4.786 4.470 -0.003 0.000 0.215 185 S C 1.155 175.720 174.600 -0.058 0.000 0.976 185 S CA -0.204 57.943 58.200 -0.089 0.000 0.908 185 S CB -0.681 62.455 63.200 -0.108 0.000 0.781 185 S HN 0.182 nan 8.310 nan 0.000 0.519 186 A N 3.558 126.349 122.820 -0.047 0.000 2.548 186 A HA 0.446 4.765 4.320 -0.003 0.000 0.247 186 A C -2.186 175.400 177.584 0.004 0.000 1.067 186 A CA -0.969 51.070 52.037 0.002 0.000 0.757 186 A CB -0.683 18.341 19.000 0.041 0.000 0.996 186 A HN 0.355 nan 8.150 nan 0.000 0.504 187 P HA 0.225 nan 4.420 nan 0.000 0.267 187 P C 0.056 177.363 177.300 0.012 0.000 1.209 187 P CA 0.256 63.361 63.100 0.007 0.000 0.763 187 P CB 0.576 32.282 31.700 0.009 0.000 0.816 188 T N -1.146 113.412 114.554 0.007 0.000 2.918 188 T HA 0.321 4.669 4.350 -0.003 0.000 0.286 188 T C 1.104 175.807 174.700 0.005 0.000 1.026 188 T CA -0.526 61.579 62.100 0.008 0.000 1.031 188 T CB 1.064 69.936 68.868 0.006 0.000 1.046 188 T HN 0.155 nan 8.240 nan 0.000 0.479 189 T N 1.645 116.203 114.554 0.006 0.000 2.777 189 T HA 0.123 4.471 4.350 -0.003 0.000 0.266 189 T C 0.787 175.488 174.700 0.002 0.000 1.040 189 T CA 0.923 63.025 62.100 0.003 0.000 1.141 189 T CB -0.388 68.481 68.868 0.002 0.000 0.868 189 T HN 0.582 nan 8.240 nan 0.000 0.444 190 I N 1.678 122.250 120.570 0.003 0.000 2.315 190 I HA 0.422 4.590 4.170 -0.003 0.000 0.291 190 I C 0.509 176.626 176.117 0.001 0.000 1.006 190 I CA -0.997 60.305 61.300 0.002 0.000 1.265 190 I CB 1.059 39.061 38.000 0.004 0.000 1.387 190 I HN 0.089 nan 8.210 nan 0.000 0.475 191 A N 5.442 128.262 122.820 0.000 0.000 2.466 191 A HA 0.177 4.495 4.320 -0.003 0.000 0.238 191 A C 1.408 178.991 177.584 -0.002 0.000 1.074 191 A CA -0.127 51.909 52.037 -0.001 0.000 0.774 191 A CB 0.355 19.354 19.000 -0.002 0.000 1.015 191 A HN 0.792 nan 8.150 nan 0.000 0.498 192 V N -0.573 119.339 119.914 -0.004 0.000 2.490 192 V HA -0.250 3.869 4.120 -0.003 0.000 0.250 192 V C 1.876 177.968 176.094 -0.003 0.000 1.061 192 V CA 2.200 64.497 62.300 -0.004 0.000 1.064 192 V CB -1.477 30.342 31.823 -0.007 0.000 0.670 192 V HN 0.835 nan 8.190 nan 0.000 0.461 193 Q N 0.925 120.723 119.800 -0.003 0.000 2.170 193 Q HA -0.122 4.216 4.340 -0.003 0.000 0.203 193 Q C 2.177 178.177 176.000 -0.001 0.000 0.976 193 Q CA 1.873 57.674 55.803 -0.002 0.000 0.858 193 Q CB -0.474 28.263 28.738 -0.002 0.000 0.907 193 Q HN 0.734 nan 8.270 nan 0.000 0.433 194 E N 0.435 120.634 120.200 -0.001 0.000 2.016 194 E HA 0.022 4.370 4.350 -0.003 0.000 0.190 194 E C 0.762 177.363 176.600 0.001 0.000 0.985 194 E CA 1.339 57.739 56.400 0.000 0.000 0.802 194 E CB -0.027 29.673 29.700 0.001 0.000 0.762 194 E HN 0.364 nan 8.360 nan 0.000 0.448 195 S N 0.000 115.701 115.700 0.001 0.000 2.498 195 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 195 S CA 0.000 58.201 58.200 0.002 0.000 1.107 195 S CB 0.000 63.202 63.200 0.003 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517