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 1qrn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 S N 0.115 115.738 115.700 -0.128 0.000 2.593 2 S HA 0.662 5.132 4.470 0.000 0.000 0.269 2 S C 0.218 174.585 174.600 -0.389 0.000 1.334 2 S CA -0.045 58.088 58.200 -0.110 0.000 1.015 2 S CB 0.749 63.904 63.200 -0.075 0.000 0.912 2 S HN 0.415 nan 8.310 nan 0.000 0.541 3 H N -0.141 118.915 119.070 -0.024 0.000 3.015 3 H HA 0.659 5.215 4.556 -0.000 0.000 0.282 3 H C -0.945 174.365 175.328 -0.029 0.000 1.508 3 H CA -0.334 55.676 56.048 -0.062 0.000 1.209 3 H CB 1.420 31.065 29.762 -0.196 0.000 1.869 3 H HN 0.794 nan 8.280 nan 0.000 0.591 4 S N 0.318 116.111 115.700 0.156 0.000 2.680 4 S HA 0.350 4.820 4.470 0.000 0.000 0.284 4 S C -1.337 173.377 174.600 0.191 0.000 1.055 4 S CA -0.946 57.344 58.200 0.149 0.000 0.849 4 S CB 1.618 64.929 63.200 0.186 0.000 1.068 4 S HN 0.604 nan 8.310 nan 0.000 0.453 5 M N 2.192 121.918 119.600 0.210 0.000 2.321 5 M HA 0.684 5.164 4.480 0.000 0.000 0.315 5 M C -1.121 175.355 176.300 0.293 0.000 1.052 5 M CA -0.345 55.120 55.300 0.276 0.000 0.936 5 M CB 1.698 34.484 32.600 0.310 0.000 1.639 5 M HN 0.893 nan 8.290 nan 0.000 0.433 6 R N 2.699 123.368 120.500 0.281 0.000 2.725 6 R HA 0.553 4.893 4.340 0.000 0.000 0.277 6 R C -2.172 174.103 176.300 -0.042 0.000 0.987 6 R CA -0.553 55.648 56.100 0.167 0.000 0.901 6 R CB 2.263 32.669 30.300 0.177 0.000 1.207 6 R HN 0.687 nan 8.270 nan 0.000 0.463 7 Y N 1.885 122.016 120.300 -0.281 0.000 2.376 7 Y HA 0.482 5.032 4.550 -0.000 0.000 0.340 7 Y C -0.826 174.482 175.900 -0.987 0.000 0.965 7 Y CA -0.500 57.303 58.100 -0.496 0.000 1.078 7 Y CB 1.443 39.530 38.460 -0.622 0.000 1.193 7 Y HN 0.368 nan 8.280 nan 0.000 0.452 8 F N 3.477 123.123 119.950 -0.506 0.000 2.520 8 F HA 0.619 5.146 4.527 0.000 0.000 0.322 8 F C -1.154 174.233 175.800 -0.688 0.000 1.103 8 F CA -1.449 56.297 58.000 -0.423 0.000 0.926 8 F CB 1.170 40.044 39.000 -0.210 0.000 1.154 8 F HN 0.186 nan 8.300 nan 0.000 0.453 9 F N 0.636 120.582 119.950 -0.007 0.000 2.518 9 F HA 0.606 5.133 4.527 -0.000 0.000 0.323 9 F C -0.121 175.506 175.800 -0.289 0.000 1.129 9 F CA -0.822 57.064 58.000 -0.190 0.000 0.920 9 F CB 2.248 41.198 39.000 -0.084 0.000 1.160 9 F HN 0.271 nan 8.300 nan 0.000 0.440 10 T N 1.219 115.644 114.554 -0.215 0.000 2.829 10 T HA 0.530 4.880 4.350 0.000 0.000 0.280 10 T C -0.795 173.790 174.700 -0.193 0.000 0.999 10 T CA -0.860 61.130 62.100 -0.182 0.000 0.983 10 T CB 1.740 70.539 68.868 -0.116 0.000 0.968 10 T HN 0.502 nan 8.240 nan 0.000 0.446 11 S N 2.154 117.792 115.700 -0.105 0.000 2.647 11 S HA 0.676 5.146 4.470 0.000 0.000 0.300 11 S C -1.164 173.473 174.600 0.061 0.000 1.129 11 S CA -0.549 57.678 58.200 0.045 0.000 1.029 11 S CB 0.612 63.847 63.200 0.058 0.000 1.007 11 S HN 0.497 nan 8.310 nan 0.000 0.484 12 V N 4.845 124.812 119.914 0.087 0.000 2.525 12 V HA 0.491 4.611 4.120 0.000 0.000 0.299 12 V C 0.176 176.324 176.094 0.090 0.000 1.034 12 V CA -0.897 61.443 62.300 0.067 0.000 0.863 12 V CB 1.750 33.589 31.823 0.027 0.000 0.999 12 V HN 0.998 nan 8.190 nan 0.000 0.423 13 S N 5.199 120.963 115.700 0.107 0.000 2.564 13 S HA 0.441 4.911 4.470 0.000 0.000 0.278 13 S C 0.066 174.712 174.600 0.077 0.000 1.333 13 S CA -0.585 57.681 58.200 0.111 0.000 1.048 13 S CB 0.609 63.902 63.200 0.154 0.000 0.900 13 S HN 0.696 nan 8.310 nan 0.000 0.505 14 R N 2.135 122.676 120.500 0.068 0.000 2.724 14 R HA 0.293 4.633 4.340 0.000 0.000 0.284 14 R C -2.722 173.605 176.300 0.045 0.000 1.481 14 R CA -1.884 54.244 56.100 0.047 0.000 1.652 14 R CB 0.616 30.941 30.300 0.041 0.000 1.175 14 R HN 0.586 nan 8.270 nan 0.000 0.613 15 P HA -0.149 nan 4.420 nan 0.000 0.257 15 P C 0.797 178.117 177.300 0.032 0.000 1.162 15 P CA 1.311 64.438 63.100 0.046 0.000 0.762 15 P CB 0.521 32.251 31.700 0.050 0.000 0.753 16 G N 3.678 112.496 108.800 0.030 0.000 2.166 16 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 16 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 16 G C 0.562 175.474 174.900 0.021 0.000 0.986 16 G CA 0.077 45.191 45.100 0.023 0.000 0.683 16 G HN 0.644 nan 8.290 nan 0.000 0.527 17 R N -0.493 120.021 120.500 0.024 0.000 2.688 17 R HA 0.479 4.819 4.340 0.000 0.000 0.396 17 R C 1.180 177.496 176.300 0.027 0.000 1.081 17 R CA 0.246 56.359 56.100 0.022 0.000 1.093 17 R CB 0.465 30.777 30.300 0.020 0.000 1.338 17 R HN 1.401 nan 8.270 nan 0.000 0.613 18 G N 1.207 110.024 108.800 0.028 0.000 2.645 18 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 18 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 18 G C -0.446 174.478 174.900 0.040 0.000 1.331 18 G CA -0.750 44.369 45.100 0.030 0.000 0.890 18 G HN 0.252 nan 8.290 nan 0.000 0.572 19 E N 1.845 122.071 120.200 0.043 0.000 2.467 19 E HA 0.207 4.557 4.350 0.000 0.000 0.264 19 E C -1.398 175.247 176.600 0.074 0.000 1.020 19 E CA -0.239 56.195 56.400 0.057 0.000 0.945 19 E CB 0.102 29.837 29.700 0.058 0.000 0.942 19 E HN 0.515 nan 8.360 nan 0.000 0.449 20 P HA 0.123 nan 4.420 nan 0.000 0.274 20 P C -0.185 177.203 177.300 0.147 0.000 1.246 20 P CA -0.367 62.803 63.100 0.117 0.000 0.795 20 P CB 0.817 32.601 31.700 0.140 0.000 1.006 21 R N 1.015 121.596 120.500 0.136 0.000 2.539 21 R HA 0.423 4.763 4.340 0.000 0.000 0.275 21 R C -1.288 175.164 176.300 0.253 0.000 1.077 21 R CA -0.279 55.910 56.100 0.148 0.000 1.097 21 R CB 0.123 30.469 30.300 0.076 0.000 1.018 21 R HN 0.447 nan 8.270 nan 0.000 0.483 22 F N 5.486 125.502 119.950 0.109 0.000 2.557 22 F HA 0.508 5.035 4.527 -0.000 0.000 0.316 22 F C -1.403 174.512 175.800 0.192 0.000 1.141 22 F CA -0.745 57.361 58.000 0.178 0.000 0.922 22 F CB 1.234 40.403 39.000 0.282 0.000 1.194 22 F HN 0.314 nan 8.300 nan 0.000 0.443 23 I N 5.438 125.758 120.570 -0.418 0.000 2.499 23 I HA 0.669 4.839 4.170 0.000 0.000 0.288 23 I C -0.956 174.938 176.117 -0.372 0.000 1.048 23 I CA -0.962 60.186 61.300 -0.253 0.000 1.062 23 I CB 1.953 39.867 38.000 -0.143 0.000 1.238 23 I HN 0.737 nan 8.210 nan 0.000 0.426 24 A N 6.591 129.327 122.820 -0.139 0.000 2.335 24 A HA 0.805 5.125 4.320 0.000 0.000 0.304 24 A C -0.785 176.757 177.584 -0.070 0.000 1.118 24 A CA -0.557 51.404 52.037 -0.126 0.000 0.757 24 A CB 1.545 20.656 19.000 0.185 0.000 1.188 24 A HN 0.567 nan 8.150 nan 0.000 0.460 25 V N 0.253 120.097 119.914 -0.116 0.000 2.735 25 V HA 0.986 5.106 4.120 0.000 0.000 0.310 25 V C 0.103 176.196 176.094 -0.002 0.000 1.061 25 V CA -0.109 62.164 62.300 -0.044 0.000 0.913 25 V CB 1.483 33.326 31.823 0.033 0.000 1.005 25 V HN 1.351 nan 8.190 nan 0.000 0.428 26 G N 2.641 111.282 108.800 -0.265 0.000 2.461 26 G HA2 0.707 4.667 3.960 0.000 0.000 0.323 26 G HA3 0.707 4.667 3.960 0.000 0.000 0.323 26 G C -1.865 172.855 174.900 -0.301 0.000 1.229 26 G CA -0.604 44.131 45.100 -0.608 0.000 0.941 26 G HN 0.689 nan 8.290 nan 0.000 0.477 27 Y N 0.084 120.433 120.300 0.081 0.000 2.576 27 Y HA 0.611 5.161 4.550 -0.000 0.000 0.346 27 Y C -0.247 175.943 175.900 0.483 0.000 1.018 27 Y CA -0.860 57.476 58.100 0.392 0.000 1.050 27 Y CB 3.010 41.647 38.460 0.295 0.000 1.280 27 Y HN 0.377 nan 8.280 nan 0.000 0.474 28 V N 3.398 123.654 119.914 0.571 0.000 2.462 28 V HA 0.302 4.422 4.120 0.000 0.000 0.288 28 V C -0.557 175.757 176.094 0.368 0.000 1.020 28 V CA -0.887 61.613 62.300 0.334 0.000 0.857 28 V CB 0.803 32.709 31.823 0.139 0.000 1.013 28 V HN 0.987 nan 8.190 nan 0.000 0.431 29 D N 3.044 123.632 120.400 0.312 0.000 3.639 29 D HA -0.213 4.427 4.640 0.000 0.000 0.162 29 D C 0.394 176.894 176.300 0.334 0.000 1.054 29 D CA 1.527 55.681 54.000 0.257 0.000 1.085 29 D CB -0.221 40.727 40.800 0.247 0.000 0.547 29 D HN 0.643 nan 8.370 nan 0.000 0.595 30 D N 0.595 121.209 120.400 0.357 0.000 2.342 30 D HA 0.108 4.748 4.640 0.000 0.000 0.221 30 D C -0.175 176.538 176.300 0.689 0.000 1.101 30 D CA 0.506 54.789 54.000 0.472 0.000 0.837 30 D CB 0.205 41.177 40.800 0.287 0.000 0.938 30 D HN 0.054 nan 8.370 nan 0.000 0.508 31 T N 1.140 116.058 114.554 0.607 0.000 2.756 31 T HA 0.171 4.521 4.350 0.000 0.000 0.290 31 T C 0.078 174.916 174.700 0.229 0.000 0.985 31 T CA -0.513 61.837 62.100 0.417 0.000 0.955 31 T CB 2.288 71.409 68.868 0.422 0.000 0.930 31 T HN -0.015 nan 8.240 nan 0.000 0.451 32 Q N 2.595 122.272 119.800 -0.205 0.000 2.327 32 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 32 Q C -0.192 175.720 176.000 -0.147 0.000 0.952 32 Q CA -0.307 55.127 55.803 -0.615 0.000 0.884 32 Q CB 0.383 28.541 28.738 -0.965 0.000 1.224 32 Q HN 0.792 nan 8.270 nan 0.000 0.422 33 F N 1.876 121.606 119.950 -0.366 0.000 2.784 33 F HA 0.309 4.836 4.527 0.000 0.000 0.316 33 F C -0.471 175.167 175.800 -0.269 0.000 1.026 33 F CA -0.326 57.405 58.000 -0.448 0.000 1.188 33 F CB 0.114 38.657 39.000 -0.761 0.000 0.999 33 F HN 0.215 nan 8.300 nan 0.000 0.605 34 V N 0.538 119.972 119.914 -0.801 0.000 3.160 34 V HA 0.924 5.044 4.120 0.000 0.000 0.310 34 V C -0.856 175.082 176.094 -0.260 0.000 1.181 34 V CA -1.138 60.925 62.300 -0.395 0.000 1.047 34 V CB 1.838 33.435 31.823 -0.376 0.000 1.068 34 V HN 0.634 nan 8.190 nan 0.000 0.441 35 R N 0.803 121.274 120.500 -0.049 0.000 2.687 35 R HA 0.741 5.081 4.340 0.000 0.000 0.265 35 R C -2.376 174.010 176.300 0.144 0.000 1.048 35 R CA -0.604 55.494 56.100 -0.002 0.000 0.884 35 R CB 1.447 31.703 30.300 -0.073 0.000 1.258 35 R HN 0.977 nan 8.270 nan 0.000 0.469 36 F N 1.979 121.940 119.950 0.018 0.000 2.573 36 F HA 0.498 5.025 4.527 0.000 0.000 0.316 36 F C -1.638 174.207 175.800 0.076 0.000 1.148 36 F CA -0.643 57.408 58.000 0.085 0.000 0.940 36 F CB 2.243 41.357 39.000 0.190 0.000 1.214 36 F HN 0.695 nan 8.300 nan 0.000 0.448 37 D N 3.292 123.287 120.400 -0.676 0.000 2.505 37 D HA 0.175 4.815 4.640 0.000 0.000 0.250 37 D C 0.803 176.761 176.300 -0.570 0.000 1.164 37 D CA 0.104 53.845 54.000 -0.430 0.000 0.870 37 D CB 2.073 42.730 40.800 -0.238 0.000 1.160 37 D HN 0.591 nan 8.370 nan 0.000 0.549 38 S N 2.696 118.231 115.700 -0.275 0.000 2.407 38 S HA -0.235 4.235 4.470 0.000 0.000 0.235 38 S C 1.066 175.609 174.600 -0.095 0.000 1.036 38 S CA 1.112 59.259 58.200 -0.088 0.000 1.013 38 S CB 0.022 63.337 63.200 0.191 0.000 0.820 38 S HN 0.414 nan 8.310 nan 0.000 0.476 39 D N 2.297 122.641 120.400 -0.094 0.000 2.317 39 D HA 0.367 5.007 4.640 0.000 0.000 0.211 39 D C 1.141 177.384 176.300 -0.097 0.000 0.966 39 D CA 0.849 54.807 54.000 -0.069 0.000 0.876 39 D CB -0.459 40.309 40.800 -0.052 0.000 0.927 39 D HN 0.642 nan 8.370 nan 0.000 0.519 40 A N 0.257 122.982 122.820 -0.158 0.000 2.346 40 A HA 0.502 4.822 4.320 0.000 0.000 0.255 40 A C 1.395 178.909 177.584 -0.117 0.000 1.113 40 A CA 0.486 52.434 52.037 -0.149 0.000 0.798 40 A CB 0.375 19.251 19.000 -0.205 0.000 1.073 40 A HN 0.145 nan 8.150 nan 0.000 0.502 41 A N -0.724 122.040 122.820 -0.092 0.000 2.014 41 A HA 0.172 4.492 4.320 0.000 0.000 0.210 41 A C 2.284 179.839 177.584 -0.048 0.000 1.188 41 A CA 1.366 53.367 52.037 -0.060 0.000 0.731 41 A CB -1.021 17.950 19.000 -0.049 0.000 0.858 41 A HN 1.527 nan 8.150 nan 0.000 0.464 42 S N -1.372 114.293 115.700 -0.059 0.000 2.383 42 S HA -0.206 4.264 4.470 0.000 0.000 0.229 42 S C 1.111 175.720 174.600 0.014 0.000 1.030 42 S CA 1.576 59.757 58.200 -0.031 0.000 1.002 42 S CB -0.291 62.881 63.200 -0.047 0.000 0.829 42 S HN 0.574 nan 8.310 nan 0.000 0.467 43 Q N 0.559 120.356 119.800 -0.006 0.000 2.494 43 Q HA -0.146 4.194 4.340 0.000 0.000 0.272 43 Q C -0.375 175.828 176.000 0.338 0.000 1.145 43 Q CA 0.950 56.818 55.803 0.108 0.000 0.943 43 Q CB -1.644 27.157 28.738 0.104 0.000 1.338 43 Q HN 0.871 nan 8.270 nan 0.000 0.492 44 R N -1.238 119.446 120.500 0.307 0.000 2.817 44 R HA 0.609 4.949 4.340 0.000 0.000 0.268 44 R C -0.571 175.996 176.300 0.444 0.000 1.027 44 R CA -1.335 54.981 56.100 0.360 0.000 0.928 44 R CB 0.522 30.924 30.300 0.171 0.000 1.228 44 R HN 0.179 nan 8.270 nan 0.000 0.469 45 M N 1.859 121.703 119.600 0.408 0.000 2.219 45 M HA 0.138 4.618 4.480 0.000 0.000 0.353 45 M C -0.865 175.631 176.300 0.326 0.000 1.304 45 M CA 0.944 56.502 55.300 0.429 0.000 1.115 45 M CB 0.456 33.296 32.600 0.400 0.000 1.664 45 M HN 0.414 nan 8.290 nan 0.000 0.459 46 E N 6.325 126.642 120.200 0.195 0.000 2.277 46 E HA 0.565 4.915 4.350 0.000 0.000 0.266 46 E C -2.583 174.029 176.600 0.021 0.000 0.901 46 E CA -2.118 54.226 56.400 -0.093 0.000 0.782 46 E CB 1.335 30.963 29.700 -0.120 0.000 1.228 46 E HN 0.476 nan 8.360 nan 0.000 0.424 47 P HA 0.196 nan 4.420 nan 0.000 0.277 47 P C -0.393 176.865 177.300 -0.070 0.000 1.240 47 P CA -0.448 62.712 63.100 0.099 0.000 0.798 47 P CB 0.961 32.682 31.700 0.035 0.000 0.979 48 R N 0.305 120.735 120.500 -0.118 0.000 2.563 48 R HA 0.601 4.941 4.340 0.000 0.000 0.443 48 R C -0.294 175.887 176.300 -0.199 0.000 0.956 48 R CA -0.408 55.596 56.100 -0.161 0.000 1.141 48 R CB 0.418 30.607 30.300 -0.184 0.000 1.553 48 R HN 0.614 nan 8.270 nan 0.000 0.577 49 A N 0.975 123.631 122.820 -0.273 0.000 2.589 49 A HA 0.581 4.901 4.320 0.000 0.000 0.296 49 A C -2.254 175.120 177.584 -0.350 0.000 1.062 49 A CA -0.950 50.864 52.037 -0.372 0.000 0.686 49 A CB 1.823 20.374 19.000 -0.747 0.000 1.282 49 A HN -0.131 nan 8.150 nan 0.000 0.404 50 P HA -0.132 nan 4.420 nan 0.000 0.216 50 P C 1.391 178.702 177.300 0.018 0.000 1.153 50 P CA 1.662 64.738 63.100 -0.040 0.000 0.848 50 P CB -0.211 31.519 31.700 0.050 0.000 0.787 51 W N -0.248 121.077 121.300 0.042 0.000 2.538 51 W HA 0.003 4.663 4.660 0.000 0.000 0.254 51 W C 1.216 177.765 176.519 0.050 0.000 1.249 51 W CA -0.158 57.210 57.345 0.037 0.000 1.253 51 W CB -1.308 28.158 29.460 0.010 0.000 1.130 51 W HN -0.092 nan 8.180 nan 0.000 0.618 52 I N 1.193 121.666 120.570 -0.161 0.000 3.854 52 I HA 0.025 4.195 4.170 0.000 0.000 0.312 52 I C 2.128 178.365 176.117 0.200 0.000 1.273 52 I CA 0.624 61.888 61.300 -0.061 0.000 1.298 52 I CB -0.174 37.666 38.000 -0.267 0.000 1.071 52 I HN -0.171 nan 8.210 nan 0.000 0.428 53 E N -0.058 120.248 120.200 0.176 0.000 2.204 53 E HA -0.268 4.082 4.350 0.000 0.000 0.194 53 E C 1.716 178.472 176.600 0.259 0.000 0.989 53 E CA 0.736 57.280 56.400 0.241 0.000 0.824 53 E CB -0.138 29.613 29.700 0.086 0.000 0.756 53 E HN 0.549 nan 8.360 nan 0.000 0.477 54 Q N 0.904 120.820 119.800 0.192 0.000 2.500 54 Q HA -0.097 4.243 4.340 0.000 0.000 0.213 54 Q C 0.053 176.156 176.000 0.173 0.000 0.974 54 Q CA 0.353 56.256 55.803 0.165 0.000 0.918 54 Q CB 0.324 29.145 28.738 0.139 0.000 0.980 54 Q HN 0.091 nan 8.270 nan 0.000 0.505 55 E N -0.031 120.283 120.200 0.190 0.000 2.392 55 E HA 0.146 4.496 4.350 0.000 0.000 0.259 55 E C -0.052 176.709 176.600 0.268 0.000 1.108 55 E CA 0.242 56.700 56.400 0.096 0.000 0.916 55 E CB 0.818 30.318 29.700 -0.333 0.000 0.989 55 E HN 0.347 nan 8.360 nan 0.000 0.432 56 G N 1.304 110.243 108.800 0.231 0.000 2.580 56 G HA2 0.212 4.172 3.960 0.000 0.000 0.278 56 G HA3 0.212 4.172 3.960 0.000 0.000 0.278 56 G C -1.778 173.343 174.900 0.370 0.000 1.212 56 G CA -1.016 44.246 45.100 0.272 0.000 0.939 56 G HN 0.279 nan 8.290 nan 0.000 0.513 57 P HA -0.057 nan 4.420 nan 0.000 0.219 57 P C 1.300 178.759 177.300 0.264 0.000 1.146 57 P CA 1.030 64.319 63.100 0.316 0.000 0.808 57 P CB 0.294 32.114 31.700 0.201 0.000 0.779 58 E N -1.591 118.737 120.200 0.214 0.000 2.077 58 E HA -0.223 4.127 4.350 0.000 0.000 0.193 58 E C 1.892 178.585 176.600 0.154 0.000 0.989 58 E CA 1.138 57.638 56.400 0.165 0.000 0.800 58 E CB -1.292 28.504 29.700 0.160 0.000 0.746 58 E HN 0.332 nan 8.360 nan 0.000 0.452 59 Y N -0.325 119.998 120.300 0.039 0.000 2.070 59 Y HA -0.260 4.290 4.550 -0.000 0.000 0.280 59 Y C 1.752 177.541 175.900 -0.185 0.000 1.148 59 Y CA 1.821 59.844 58.100 -0.128 0.000 1.125 59 Y CB -0.520 37.773 38.460 -0.278 0.000 0.975 59 Y HN 0.079 nan 8.280 nan 0.000 0.492 60 W N 0.550 121.955 121.300 0.176 0.000 2.392 60 W HA -0.122 4.538 4.660 0.000 0.000 0.279 60 W C 1.998 178.508 176.519 -0.016 0.000 1.225 60 W CA 1.048 58.426 57.345 0.055 0.000 1.233 60 W CB -0.390 29.153 29.460 0.139 0.000 1.122 60 W HN 0.101 nan 8.180 nan 0.000 0.561 61 D N -0.695 119.822 120.400 0.194 0.000 2.117 61 D HA -0.097 4.543 4.640 0.000 0.000 0.198 61 D C 2.461 178.768 176.300 0.013 0.000 0.982 61 D CA 1.809 55.873 54.000 0.106 0.000 0.828 61 D CB -0.924 39.935 40.800 0.098 0.000 0.967 61 D HN 0.160 nan 8.370 nan 0.000 0.464 62 G N 0.096 108.865 108.800 -0.052 0.000 2.511 62 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 62 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 62 G C 1.512 176.292 174.900 -0.200 0.000 1.133 62 G CA 0.164 45.195 45.100 -0.114 0.000 0.792 62 G HN 0.065 nan 8.290 nan 0.000 0.539 63 E N 0.854 120.882 120.200 -0.288 0.000 2.107 63 E HA -0.087 4.263 4.350 0.000 0.000 0.191 63 E C 2.961 179.465 176.600 -0.159 0.000 0.982 63 E CA 1.491 57.693 56.400 -0.330 0.000 0.809 63 E CB -0.556 28.827 29.700 -0.529 0.000 0.756 63 E HN 0.562 nan 8.360 nan 0.000 0.459 64 T N -0.783 113.742 114.554 -0.049 0.000 2.812 64 T HA -0.113 4.237 4.350 0.000 0.000 0.264 64 T C 2.066 176.695 174.700 -0.119 0.000 1.042 64 T CA 1.151 63.231 62.100 -0.032 0.000 1.140 64 T CB -0.096 68.815 68.868 0.073 0.000 0.870 64 T HN 0.067 nan 8.240 nan 0.000 0.445 65 R N 1.426 121.871 120.500 -0.093 0.000 2.082 65 R HA -0.097 4.243 4.340 0.000 0.000 0.234 65 R C 2.514 178.732 176.300 -0.137 0.000 1.136 65 R CA 1.702 57.743 56.100 -0.099 0.000 0.935 65 R CB -0.265 29.993 30.300 -0.071 0.000 0.842 65 R HN 0.333 nan 8.270 nan 0.000 0.430 66 K N -0.212 120.097 120.400 -0.153 0.000 2.063 66 K HA -0.132 4.188 4.320 0.000 0.000 0.208 66 K C 1.961 178.420 176.600 -0.235 0.000 1.048 66 K CA 1.513 57.704 56.287 -0.160 0.000 0.928 66 K CB -0.295 32.086 32.500 -0.199 0.000 0.713 66 K HN 0.094 nan 8.250 nan 0.000 0.442 67 V N 1.186 120.915 119.914 -0.308 0.000 2.427 67 V HA -0.252 3.869 4.120 0.000 0.000 0.248 67 V C 1.718 177.577 176.094 -0.392 0.000 1.051 67 V CA 1.725 63.815 62.300 -0.349 0.000 1.048 67 V CB -0.155 31.472 31.823 -0.327 0.000 0.666 67 V HN 0.275 nan 8.190 nan 0.000 0.456 68 K N -0.119 120.036 120.400 -0.408 0.000 2.097 68 K HA -0.078 4.242 4.320 0.000 0.000 0.205 68 K C 2.263 178.701 176.600 -0.270 0.000 1.050 68 K CA 1.315 57.369 56.287 -0.388 0.000 0.938 68 K CB -0.405 31.947 32.500 -0.247 0.000 0.718 68 K HN 0.550 nan 8.250 nan 0.000 0.442 69 A N 1.267 123.992 122.820 -0.158 0.000 1.883 69 A HA -0.229 4.091 4.320 0.000 0.000 0.217 69 A C 1.743 179.271 177.584 -0.093 0.000 1.186 69 A CA 1.761 53.741 52.037 -0.095 0.000 0.624 69 A CB -0.808 18.172 19.000 -0.034 0.000 0.822 69 A HN 0.274 nan 8.150 nan 0.000 0.444 70 H N -0.496 118.418 119.070 -0.261 0.000 2.319 70 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 70 H C 2.645 177.761 175.328 -0.354 0.000 1.092 70 H CA 1.507 57.405 56.048 -0.250 0.000 1.302 70 H CB -0.536 29.159 29.762 -0.112 0.000 1.373 70 H HN 0.519 nan 8.280 nan 0.000 0.497 71 S N -0.376 114.947 115.700 -0.629 0.000 2.353 71 S HA -0.245 4.225 4.470 0.000 0.000 0.222 71 S C 2.234 176.605 174.600 -0.382 0.000 1.035 71 S CA 1.494 59.054 58.200 -1.067 0.000 1.025 71 S CB -0.112 62.455 63.200 -1.056 0.000 0.902 71 S HN 0.326 nan 8.310 nan 0.000 0.440 72 Q N 0.691 120.330 119.800 -0.267 0.000 2.061 72 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 72 Q C 2.535 178.461 176.000 -0.123 0.000 0.984 72 Q CA 2.425 58.136 55.803 -0.152 0.000 0.846 72 Q CB -1.480 27.180 28.738 -0.130 0.000 0.902 72 Q HN 0.768 nan 8.270 nan 0.000 0.421 73 T N -0.737 113.716 114.554 -0.169 0.000 2.746 73 T HA -0.178 4.172 4.350 0.000 0.000 0.267 73 T C 1.611 176.234 174.700 -0.128 0.000 1.039 73 T CA 1.420 63.418 62.100 -0.171 0.000 1.142 73 T CB -0.240 68.477 68.868 -0.252 0.000 0.866 73 T HN 0.359 nan 8.240 nan 0.000 0.444 74 H N 0.614 119.700 119.070 0.027 0.000 2.423 74 H HA 0.109 4.665 4.556 0.000 0.000 0.297 74 H C 2.579 177.960 175.328 0.089 0.000 1.075 74 H CA 1.332 57.458 56.048 0.130 0.000 1.342 74 H CB -0.223 29.703 29.762 0.273 0.000 1.395 74 H HN 0.403 nan 8.280 nan 0.000 0.530 75 R N 1.006 121.579 120.500 0.122 0.000 2.096 75 R HA -0.083 4.257 4.340 0.000 0.000 0.235 75 R C 1.972 178.299 176.300 0.044 0.000 1.127 75 R CA 1.163 57.311 56.100 0.080 0.000 0.968 75 R CB -0.088 30.225 30.300 0.021 0.000 0.861 75 R HN 0.091 nan 8.270 nan 0.000 0.440 76 V N 1.359 121.278 119.914 0.007 0.000 2.591 76 V HA -0.149 3.971 4.120 0.000 0.000 0.249 76 V C 1.656 177.728 176.094 -0.037 0.000 1.053 76 V CA 1.636 63.921 62.300 -0.025 0.000 1.068 76 V CB -0.369 31.427 31.823 -0.046 0.000 0.689 76 V HN 0.274 nan 8.190 nan 0.000 0.462 77 D N 0.440 120.843 120.400 0.005 0.000 2.117 77 D HA -0.128 4.512 4.640 0.000 0.000 0.197 77 D C 2.178 178.455 176.300 -0.037 0.000 0.987 77 D CA 1.163 55.159 54.000 -0.008 0.000 0.829 77 D CB -0.231 40.661 40.800 0.153 0.000 0.961 77 D HN 0.316 nan 8.370 nan 0.000 0.460 78 L N 0.551 121.810 121.223 0.060 0.000 2.043 78 L HA -0.173 4.167 4.340 0.000 0.000 0.212 78 L C 2.545 179.396 176.870 -0.032 0.000 1.075 78 L CA 1.653 56.535 54.840 0.070 0.000 0.752 78 L CB -0.687 41.448 42.059 0.126 0.000 0.891 78 L HN 0.111 nan 8.230 nan 0.000 0.432 79 G N -1.372 107.394 108.800 -0.056 0.000 2.404 79 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 79 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 79 G C 1.546 176.326 174.900 -0.200 0.000 1.174 79 G CA 1.095 46.138 45.100 -0.094 0.000 0.780 79 G HN 0.282 nan 8.290 nan 0.000 0.537 80 T N 1.656 116.043 114.554 -0.279 0.000 2.652 80 T HA -0.109 4.241 4.350 0.000 0.000 0.267 80 T C 2.438 176.672 174.700 -0.775 0.000 1.039 80 T CA 1.229 63.011 62.100 -0.530 0.000 1.153 80 T CB -0.315 68.233 68.868 -0.532 0.000 0.863 80 T HN 0.143 nan 8.240 nan 0.000 0.428 81 L N 0.382 121.245 121.223 -0.599 0.000 2.046 81 L HA -0.073 4.267 4.340 0.000 0.000 0.208 81 L C 2.880 179.604 176.870 -0.242 0.000 1.077 81 L CA 1.295 55.814 54.840 -0.535 0.000 0.747 81 L CB -0.524 41.045 42.059 -0.816 0.000 0.896 81 L HN 0.150 nan 8.230 nan 0.000 0.432 82 R N 0.209 120.591 120.500 -0.197 0.000 2.127 82 R HA -0.160 4.180 4.340 0.000 0.000 0.238 82 R C 2.154 178.421 176.300 -0.054 0.000 1.134 82 R CA 1.421 57.460 56.100 -0.101 0.000 0.975 82 R CB -0.336 29.903 30.300 -0.101 0.000 0.865 82 R HN 0.451 nan 8.270 nan 0.000 0.447 83 G N -0.440 108.272 108.800 -0.146 0.000 2.404 83 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 83 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 83 G C 0.895 175.788 174.900 -0.012 0.000 1.189 83 G CA 0.324 45.364 45.100 -0.099 0.000 0.789 83 G HN 0.248 nan 8.290 nan 0.000 0.533 84 Y N 0.365 120.558 120.300 -0.179 0.000 2.139 84 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 84 Y C 2.263 177.948 175.900 -0.358 0.000 1.179 84 Y CA 0.545 58.450 58.100 -0.325 0.000 1.161 84 Y CB -0.955 37.189 38.460 -0.528 0.000 0.970 84 Y HN 0.335 nan 8.280 nan 0.000 0.511 85 Y N -0.450 119.926 120.300 0.126 0.000 2.461 85 Y HA 0.135 4.685 4.550 0.000 0.000 0.277 85 Y C 0.983 176.920 175.900 0.062 0.000 1.182 85 Y CA -0.245 57.911 58.100 0.094 0.000 1.276 85 Y CB -0.741 37.789 38.460 0.117 0.000 1.087 85 Y HN 0.178 nan 8.280 nan 0.000 0.519 86 N N 1.968 120.752 118.700 0.140 0.000 2.686 86 N HA -0.251 4.489 4.740 0.000 0.000 0.261 86 N C -0.669 174.903 175.510 0.103 0.000 1.001 86 N CA -0.021 53.084 53.050 0.091 0.000 0.764 86 N CB -0.383 38.148 38.487 0.073 0.000 0.898 86 N HN 0.555 nan 8.380 nan 0.000 0.544 87 Q N 0.156 120.015 119.800 0.099 0.000 2.212 87 Q HA 0.379 4.719 4.340 0.000 0.000 0.238 87 Q C 0.493 176.536 176.000 0.072 0.000 0.955 87 Q CA -0.561 55.299 55.803 0.094 0.000 0.906 87 Q CB 1.162 29.937 28.738 0.063 0.000 1.215 87 Q HN 0.469 nan 8.270 nan 0.000 0.478 88 S N -0.414 115.343 115.700 0.096 0.000 2.632 88 S HA 0.089 4.559 4.470 0.000 0.000 0.267 88 S C 0.307 174.961 174.600 0.091 0.000 1.276 88 S CA -0.572 57.676 58.200 0.081 0.000 0.998 88 S CB 0.713 63.959 63.200 0.076 0.000 0.953 88 S HN 0.647 nan 8.310 nan 0.000 0.547 89 E N 0.501 120.741 120.200 0.067 0.000 2.489 89 E HA 0.159 4.509 4.350 0.000 0.000 0.193 89 E C 1.590 178.234 176.600 0.073 0.000 1.057 89 E CA 0.401 56.841 56.400 0.067 0.000 0.866 89 E CB -0.161 29.565 29.700 0.043 0.000 0.916 89 E HN 0.754 nan 8.360 nan 0.000 0.500 90 A N 1.607 124.471 122.820 0.073 0.000 2.072 90 A HA 0.154 4.474 4.320 0.000 0.000 0.216 90 A C 1.361 178.978 177.584 0.056 0.000 1.156 90 A CA 0.790 52.860 52.037 0.055 0.000 0.701 90 A CB 0.021 19.047 19.000 0.043 0.000 0.816 90 A HN 0.233 nan 8.150 nan 0.000 0.458 91 G N -0.914 107.941 108.800 0.093 0.000 2.441 91 G HA2 0.446 4.406 3.960 0.000 0.000 0.334 91 G HA3 0.446 4.406 3.960 0.000 0.000 0.334 91 G C -0.295 174.631 174.900 0.043 0.000 1.161 91 G CA 0.234 45.354 45.100 0.034 0.000 0.935 91 G HN 0.248 nan 8.290 nan 0.000 0.488 92 S N -0.361 115.284 115.700 -0.093 0.000 2.562 92 S HA 0.559 5.029 4.470 0.000 0.000 0.275 92 S C -0.514 173.910 174.600 -0.294 0.000 1.281 92 S CA -0.481 57.675 58.200 -0.072 0.000 1.045 92 S CB 0.452 63.612 63.200 -0.067 0.000 0.962 92 S HN 0.591 nan 8.310 nan 0.000 0.503 93 H N 0.712 119.769 119.070 -0.023 0.000 2.865 93 H HA 0.557 5.113 4.556 0.000 0.000 0.372 93 H C -0.566 174.717 175.328 -0.074 0.000 1.173 93 H CA -0.485 55.510 56.048 -0.089 0.000 1.147 93 H CB 2.094 31.842 29.762 -0.023 0.000 1.805 93 H HN 0.569 nan 8.280 nan 0.000 0.553 94 T N 1.710 116.221 114.554 -0.072 0.000 2.841 94 T HA 0.531 4.881 4.350 0.000 0.000 0.283 94 T C -0.810 173.892 174.700 0.002 0.000 1.000 94 T CA -0.683 61.392 62.100 -0.042 0.000 0.977 94 T CB 1.309 70.124 68.868 -0.088 0.000 0.979 94 T HN 0.195 nan 8.240 nan 0.000 0.446 95 V N 3.201 123.143 119.914 0.047 0.000 2.680 95 V HA 0.559 4.679 4.120 0.000 0.000 0.309 95 V C -0.689 175.323 176.094 -0.136 0.000 1.052 95 V CA -0.768 61.550 62.300 0.031 0.000 0.908 95 V CB 2.053 33.950 31.823 0.122 0.000 1.001 95 V HN 0.846 nan 8.190 nan 0.000 0.431 96 Q N 3.207 122.888 119.800 -0.199 0.000 2.359 96 Q HA 0.645 4.985 4.340 0.000 0.000 0.274 96 Q C -0.980 174.907 176.000 -0.188 0.000 1.074 96 Q CA -0.743 54.969 55.803 -0.151 0.000 0.810 96 Q CB 3.425 32.138 28.738 -0.042 0.000 1.342 96 Q HN 0.679 nan 8.270 nan 0.000 0.427 97 R N 2.375 122.871 120.500 -0.007 0.000 2.744 97 R HA 0.704 5.044 4.340 0.000 0.000 0.279 97 R C -1.616 174.789 176.300 0.174 0.000 0.977 97 R CA -0.665 55.501 56.100 0.110 0.000 0.906 97 R CB 1.701 32.174 30.300 0.288 0.000 1.197 97 R HN 0.602 nan 8.270 nan 0.000 0.463 98 M N 4.941 124.578 119.600 0.061 0.000 2.234 98 M HA 0.267 4.747 4.480 0.000 0.000 0.267 98 M C -2.239 174.122 176.300 0.103 0.000 1.022 98 M CA -0.587 54.662 55.300 -0.085 0.000 0.993 98 M CB 1.594 34.099 32.600 -0.157 0.000 1.836 98 M HN 0.711 nan 8.290 nan 0.000 0.479 99 Y N 1.987 122.396 120.300 0.183 0.000 2.553 99 Y HA 0.984 5.534 4.550 0.000 0.000 0.347 99 Y C -0.314 175.789 175.900 0.338 0.000 1.019 99 Y CA -0.688 57.615 58.100 0.338 0.000 1.032 99 Y CB 1.419 40.136 38.460 0.429 0.000 1.284 99 Y HN 0.856 nan 8.280 nan 0.000 0.466 100 G N -0.531 108.519 108.800 0.417 0.000 2.340 100 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 100 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 100 G C -1.771 172.911 174.900 -0.364 0.000 1.291 100 G CA -0.438 44.776 45.100 0.190 0.000 0.841 100 G HN 1.629 nan 8.290 nan 0.000 0.500 101 c N -0.757 117.725 118.600 -0.197 0.000 2.985 101 c HA 0.827 5.397 4.570 0.000 0.000 0.332 101 c C -1.532 172.532 174.090 -0.044 0.000 1.164 101 c CA -1.248 54.969 56.329 -0.186 0.000 1.347 101 c CB 1.528 44.067 42.510 0.049 0.000 1.764 101 c HN 0.681 nan 8.230 nan 0.000 0.489 102 D N 1.549 121.904 120.400 -0.075 0.000 2.185 102 D HA 0.668 5.308 4.640 0.000 0.000 0.247 102 D C 0.049 176.284 176.300 -0.107 0.000 1.027 102 D CA -0.028 53.960 54.000 -0.020 0.000 0.861 102 D CB 2.137 42.952 40.800 0.025 0.000 1.202 102 D HN 0.949 nan 8.370 nan 0.000 0.453 103 V N -1.289 118.609 119.914 -0.027 0.000 2.960 103 V HA 0.961 5.081 4.120 0.000 0.000 0.315 103 V C 0.537 176.664 176.094 0.055 0.000 1.087 103 V CA -0.859 61.441 62.300 -0.000 0.000 0.982 103 V CB 1.579 33.423 31.823 0.035 0.000 1.039 103 V HN 0.486 nan 8.190 nan 0.000 0.437 104 G N 0.902 109.757 108.800 0.091 0.000 2.525 104 G HA2 0.429 4.389 3.960 0.000 0.000 0.287 104 G HA3 0.429 4.389 3.960 0.000 0.000 0.287 104 G C 0.984 176.027 174.900 0.239 0.000 1.350 104 G CA 0.052 45.217 45.100 0.108 0.000 1.039 104 G HN 1.469 nan 8.290 nan 0.000 0.513 105 S N -0.563 115.238 115.700 0.168 0.000 2.440 105 S HA -0.179 4.291 4.470 0.000 0.000 0.238 105 S C 1.406 176.096 174.600 0.151 0.000 1.010 105 S CA 1.866 60.179 58.200 0.188 0.000 0.972 105 S CB -0.289 62.954 63.200 0.071 0.000 0.774 105 S HN 0.680 nan 8.310 nan 0.000 0.501 106 D N -1.795 118.680 120.400 0.125 0.000 2.350 106 D HA 0.001 4.641 4.640 0.000 0.000 0.213 106 D C 0.104 176.508 176.300 0.173 0.000 1.031 106 D CA -0.166 53.850 54.000 0.027 0.000 0.861 106 D CB -0.607 40.208 40.800 0.025 0.000 0.926 106 D HN 0.418 nan 8.370 nan 0.000 0.520 107 W N 0.422 121.740 121.300 0.030 0.000 2.303 107 W HA -0.223 4.437 4.660 0.000 0.000 0.267 107 W C -0.312 176.224 176.519 0.029 0.000 1.054 107 W CA -0.571 56.792 57.345 0.029 0.000 0.501 107 W CB -2.025 27.435 29.460 -0.001 0.000 2.076 107 W HN 0.032 nan 8.180 nan 0.000 1.317 108 R N 0.698 121.336 120.500 0.230 0.000 2.490 108 R HA 0.301 4.641 4.340 0.000 0.000 0.278 108 R C 0.423 176.819 176.300 0.161 0.000 1.069 108 R CA -0.907 55.296 56.100 0.173 0.000 1.080 108 R CB 0.009 30.384 30.300 0.126 0.000 1.030 108 R HN -0.074 nan 8.270 nan 0.000 0.491 109 F N 2.043 122.019 119.950 0.043 0.000 2.637 109 F HA -0.193 4.334 4.527 -0.000 0.000 0.372 109 F C 0.699 176.518 175.800 0.033 0.000 1.107 109 F CA 0.595 58.608 58.000 0.022 0.000 1.325 109 F CB 0.499 39.499 39.000 0.000 0.000 1.016 109 F HN 0.424 nan 8.300 nan 0.000 0.593 110 L N 4.191 124.778 121.223 -1.060 0.000 2.678 110 L HA 0.440 4.780 4.340 0.000 0.000 0.211 110 L C -0.033 176.250 176.870 -0.978 0.000 1.043 110 L CA 0.507 54.910 54.840 -0.729 0.000 0.881 110 L CB -0.027 41.837 42.059 -0.324 0.000 1.361 110 L HN 0.705 nan 8.230 nan 0.000 0.484 111 R N -1.428 118.401 120.500 -1.119 0.000 2.680 111 R HA 0.592 4.932 4.340 0.000 0.000 0.269 111 R C -1.342 174.838 176.300 -0.201 0.000 1.026 111 R CA -0.251 55.559 56.100 -0.484 0.000 0.889 111 R CB 1.780 32.035 30.300 -0.075 0.000 1.241 111 R HN 0.161 nan 8.270 nan 0.000 0.463 112 G N 1.705 110.616 108.800 0.185 0.000 2.563 112 G HA2 0.678 4.638 3.960 0.000 0.000 0.302 112 G HA3 0.678 4.638 3.960 0.000 0.000 0.302 112 G C -1.922 173.047 174.900 0.114 0.000 1.301 112 G CA -0.486 44.679 45.100 0.109 0.000 0.965 112 G HN 0.485 nan 8.290 nan 0.000 0.480 113 Y N -0.844 119.622 120.300 0.277 0.000 2.592 113 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 113 Y C -1.099 175.039 175.900 0.396 0.000 1.136 113 Y CA -1.681 56.581 58.100 0.271 0.000 1.042 113 Y CB 1.826 40.406 38.460 0.201 0.000 1.325 113 Y HN 0.684 nan 8.280 nan 0.000 0.457 114 H N 2.085 121.450 119.070 0.492 0.000 3.198 114 H HA 0.388 4.944 4.556 0.000 0.000 0.317 114 H C -1.810 173.839 175.328 0.535 0.000 1.178 114 H CA -0.367 55.998 56.048 0.529 0.000 1.609 114 H CB 1.279 31.316 29.762 0.459 0.000 1.819 114 H HN 0.953 nan 8.280 nan 0.000 0.533 115 Q N 2.509 122.502 119.800 0.321 0.000 2.226 115 Q HA 0.372 4.712 4.340 0.000 0.000 0.256 115 Q C -1.455 174.750 176.000 0.343 0.000 0.962 115 Q CA -0.653 55.364 55.803 0.357 0.000 0.887 115 Q CB 2.176 31.058 28.738 0.241 0.000 1.282 115 Q HN 0.534 nan 8.270 nan 0.000 0.449 116 Y N 0.427 120.929 120.300 0.337 0.000 2.354 116 Y HA 0.701 5.251 4.550 0.000 0.000 0.330 116 Y C -1.431 174.668 175.900 0.333 0.000 1.011 116 Y CA -0.712 57.601 58.100 0.355 0.000 1.099 116 Y CB 1.206 39.955 38.460 0.481 0.000 1.179 116 Y HN 0.687 nan 8.280 nan 0.000 0.442 117 A N 4.733 127.662 122.820 0.182 0.000 2.380 117 A HA 0.735 5.055 4.320 0.000 0.000 0.315 117 A C -2.494 175.242 177.584 0.254 0.000 1.101 117 A CA -0.643 51.553 52.037 0.264 0.000 0.771 117 A CB 1.253 20.342 19.000 0.148 0.000 1.287 117 A HN 0.700 nan 8.150 nan 0.000 0.436 118 Y N 0.696 121.091 120.300 0.157 0.000 2.373 118 Y HA 0.442 4.992 4.550 0.000 0.000 0.336 118 Y C -0.393 175.542 175.900 0.059 0.000 0.979 118 Y CA -0.813 57.339 58.100 0.086 0.000 1.080 118 Y CB 1.406 39.908 38.460 0.070 0.000 1.190 118 Y HN 0.882 nan 8.280 nan 0.000 0.446 119 D N 4.530 124.652 120.400 -0.464 0.000 2.708 119 D HA -0.176 4.464 4.640 0.000 0.000 0.236 119 D C 1.121 177.323 176.300 -0.162 0.000 1.146 119 D CA 2.131 55.896 54.000 -0.390 0.000 0.662 119 D CB -1.123 39.362 40.800 -0.526 0.000 1.059 119 D HN 1.323 nan 8.370 nan 0.000 0.428 120 G N -0.348 108.403 108.800 -0.081 0.000 2.159 120 G HA2 -0.338 3.622 3.960 0.000 0.000 0.256 120 G HA3 -0.338 3.622 3.960 0.000 0.000 0.256 120 G C 0.167 175.077 174.900 0.016 0.000 0.977 120 G CA 0.895 45.977 45.100 -0.031 0.000 0.652 120 G HN 0.790 nan 8.290 nan 0.000 0.531 121 K N -0.141 120.295 120.400 0.059 0.000 2.527 121 K HA 0.568 4.888 4.320 0.000 0.000 0.260 121 K C -1.162 175.546 176.600 0.181 0.000 0.937 121 K CA -1.172 55.175 56.287 0.099 0.000 0.826 121 K CB 1.753 34.301 32.500 0.080 0.000 1.359 121 K HN -0.108 nan 8.250 nan 0.000 0.434 122 D N 1.365 121.872 120.400 0.178 0.000 2.601 122 D HA -0.122 4.518 4.640 0.000 0.000 0.229 122 D C -0.177 176.316 176.300 0.322 0.000 1.140 122 D CA 0.730 54.873 54.000 0.238 0.000 0.862 122 D CB 0.322 41.229 40.800 0.178 0.000 1.192 122 D HN 0.668 nan 8.370 nan 0.000 0.480 123 Y N 1.609 122.056 120.300 0.246 0.000 2.784 123 Y HA 0.378 4.928 4.550 0.000 0.000 0.267 123 Y C -0.062 175.918 175.900 0.132 0.000 1.117 123 Y CA -0.072 58.163 58.100 0.224 0.000 1.231 123 Y CB 0.839 39.501 38.460 0.337 0.000 1.441 123 Y HN 0.431 nan 8.280 nan 0.000 0.469 124 I N 0.777 121.498 120.570 0.250 0.000 2.842 124 I HA 0.650 4.820 4.170 0.000 0.000 0.297 124 I C -1.994 174.379 176.117 0.426 0.000 1.380 124 I CA -0.858 60.525 61.300 0.139 0.000 1.018 124 I CB 2.039 39.938 38.000 -0.169 0.000 1.311 124 I HN 0.134 nan 8.210 nan 0.000 0.439 125 A N 5.866 128.977 122.820 0.484 0.000 2.574 125 A HA 0.686 5.006 4.320 0.000 0.000 0.297 125 A C -1.944 175.990 177.584 0.583 0.000 1.062 125 A CA -0.507 51.873 52.037 0.572 0.000 0.686 125 A CB 1.715 20.937 19.000 0.370 0.000 1.285 125 A HN 0.639 nan 8.150 nan 0.000 0.403 126 L N 1.135 122.644 121.223 0.477 0.000 2.397 126 L HA 0.428 4.768 4.340 0.000 0.000 0.271 126 L C 0.383 177.265 176.870 0.019 0.000 1.148 126 L CA 0.384 55.184 54.840 -0.067 0.000 0.825 126 L CB 0.540 42.465 42.059 -0.223 0.000 1.117 126 L HN 0.711 nan 8.230 nan 0.000 0.456 127 K N 2.778 123.123 120.400 -0.091 0.000 2.126 127 K HA 0.123 4.443 4.320 0.000 0.000 0.257 127 K C 0.936 177.545 176.600 0.014 0.000 1.007 127 K CA -0.472 55.813 56.287 -0.004 0.000 0.928 127 K CB 0.803 33.291 32.500 -0.019 0.000 1.013 127 K HN 0.615 nan 8.250 nan 0.000 0.473 128 E N 1.607 121.843 120.200 0.060 0.000 2.169 128 E HA -0.279 4.071 4.350 0.000 0.000 0.202 128 E C 1.073 177.713 176.600 0.067 0.000 1.016 128 E CA 2.019 58.471 56.400 0.086 0.000 0.817 128 E CB 0.047 29.795 29.700 0.080 0.000 0.736 128 E HN 0.645 nan 8.360 nan 0.000 0.462 129 D N 0.083 120.498 120.400 0.025 0.000 2.378 129 D HA -0.176 4.464 4.640 0.000 0.000 0.222 129 D C 1.203 177.489 176.300 -0.024 0.000 0.980 129 D CA 0.334 54.340 54.000 0.010 0.000 0.907 129 D CB -0.452 40.345 40.800 -0.006 0.000 0.899 129 D HN 0.306 nan 8.370 nan 0.000 0.527 130 L N -1.508 119.681 121.223 -0.057 0.000 4.179 130 L HA -0.290 4.050 4.340 0.000 0.000 0.418 130 L C 1.181 177.936 176.870 -0.193 0.000 1.168 130 L CA 0.585 55.350 54.840 -0.125 0.000 0.972 130 L CB -1.491 40.531 42.059 -0.062 0.000 2.005 130 L HN 0.217 nan 8.230 nan 0.000 0.935 131 R N -0.909 119.474 120.500 -0.194 0.000 2.469 131 R HA 0.198 4.538 4.340 0.000 0.000 0.250 131 R C 0.631 176.794 176.300 -0.228 0.000 0.909 131 R CA 0.818 56.813 56.100 -0.175 0.000 1.050 131 R CB 1.137 31.388 30.300 -0.082 0.000 1.256 131 R HN 0.460 nan 8.270 nan 0.000 0.550 132 S N -0.909 114.617 115.700 -0.291 0.000 2.599 132 S HA 0.543 5.013 4.470 0.000 0.000 0.287 132 S C -1.152 173.244 174.600 -0.339 0.000 1.105 132 S CA -0.939 57.120 58.200 -0.235 0.000 0.899 132 S CB 1.441 64.605 63.200 -0.059 0.000 1.100 132 S HN 0.166 nan 8.310 nan 0.000 0.482 133 W N 0.441 121.777 121.300 0.060 0.000 2.578 133 W HA 0.596 5.256 4.660 0.000 0.000 0.346 133 W C -0.277 176.255 176.519 0.021 0.000 1.075 133 W CA -0.585 56.799 57.345 0.065 0.000 1.233 133 W CB 1.932 31.430 29.460 0.064 0.000 1.358 133 W HN 0.554 nan 8.180 nan 0.000 0.574 134 T N 2.515 117.249 114.554 0.299 0.000 2.842 134 T HA 0.556 4.906 4.350 0.000 0.000 0.308 134 T C -0.203 174.540 174.700 0.072 0.000 1.041 134 T CA -0.488 61.700 62.100 0.146 0.000 0.964 134 T CB 0.464 69.412 68.868 0.133 0.000 0.972 134 T HN 0.488 nan 8.240 nan 0.000 0.460 135 A N 2.235 125.036 122.820 -0.032 0.000 2.331 135 A HA 0.717 5.037 4.320 0.000 0.000 0.283 135 A C 1.342 178.854 177.584 -0.120 0.000 1.142 135 A CA -0.509 51.426 52.037 -0.170 0.000 0.812 135 A CB 0.355 19.196 19.000 -0.264 0.000 1.074 135 A HN 0.941 nan 8.150 nan 0.000 0.497 136 A N 1.944 124.677 122.820 -0.146 0.000 2.169 136 A HA 0.403 4.723 4.320 0.000 0.000 0.212 136 A C 0.458 178.023 177.584 -0.032 0.000 1.153 136 A CA 1.334 53.346 52.037 -0.041 0.000 0.756 136 A CB -0.362 18.658 19.000 0.034 0.000 0.813 136 A HN 0.998 nan 8.150 nan 0.000 0.471 137 D N -4.487 115.851 120.400 -0.102 0.000 2.792 137 D HA 0.188 4.828 4.640 0.000 0.000 0.335 137 D C 0.409 176.626 176.300 -0.138 0.000 1.353 137 D CA -0.592 53.374 54.000 -0.056 0.000 0.839 137 D CB -0.327 40.511 40.800 0.062 0.000 1.396 137 D HN -0.112 nan 8.370 nan 0.000 0.479 138 M N 0.032 119.569 119.600 -0.105 0.000 2.159 138 M HA -0.021 4.459 4.480 0.000 0.000 0.263 138 M C 1.982 178.121 176.300 -0.267 0.000 1.063 138 M CA 2.302 57.508 55.300 -0.157 0.000 1.110 138 M CB -0.425 32.112 32.600 -0.104 0.000 1.374 138 M HN 0.588 nan 8.290 nan 0.000 0.411 139 A N 0.387 123.029 122.820 -0.296 0.000 1.873 139 A HA 0.024 4.344 4.320 0.000 0.000 0.215 139 A C 2.401 179.664 177.584 -0.536 0.000 1.186 139 A CA 1.673 53.413 52.037 -0.495 0.000 0.616 139 A CB -0.991 17.650 19.000 -0.599 0.000 0.823 139 A HN 0.468 nan 8.150 nan 0.000 0.442 140 A N -1.070 121.431 122.820 -0.532 0.000 1.978 140 A HA -0.225 4.095 4.320 0.000 0.000 0.220 140 A C 2.079 179.240 177.584 -0.704 0.000 1.170 140 A CA 1.720 53.171 52.037 -0.976 0.000 0.636 140 A CB -0.501 17.888 19.000 -1.018 0.000 0.810 140 A HN 0.520 nan 8.150 nan 0.000 0.448 141 Q N -0.641 118.839 119.800 -0.533 0.000 2.135 141 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 141 Q C 2.191 177.797 176.000 -0.657 0.000 0.981 141 Q CA 2.047 57.512 55.803 -0.562 0.000 0.856 141 Q CB -0.870 27.617 28.738 -0.418 0.000 0.902 141 Q HN 0.691 nan 8.270 nan 0.000 0.425 142 T N 0.574 114.804 114.554 -0.539 0.000 2.746 142 T HA -0.118 4.233 4.350 0.000 0.000 0.267 142 T C 1.877 176.317 174.700 -0.432 0.000 1.039 142 T CA 1.796 63.630 62.100 -0.443 0.000 1.142 142 T CB -0.263 68.250 68.868 -0.592 0.000 0.866 142 T HN 0.335 nan 8.240 nan 0.000 0.444 143 T N 1.561 115.790 114.554 -0.541 0.000 2.746 143 T HA -0.071 4.279 4.350 0.000 0.000 0.267 143 T C 1.963 176.173 174.700 -0.818 0.000 1.039 143 T CA 1.126 62.807 62.100 -0.698 0.000 1.142 143 T CB -0.149 68.249 68.868 -0.783 0.000 0.866 143 T HN 0.376 nan 8.240 nan 0.000 0.444 144 K N 0.123 120.100 120.400 -0.705 0.000 2.009 144 K HA -0.212 4.108 4.320 0.000 0.000 0.210 144 K C 2.238 178.666 176.600 -0.287 0.000 1.049 144 K CA 1.603 57.569 56.287 -0.536 0.000 0.929 144 K CB -0.202 32.030 32.500 -0.448 0.000 0.714 144 K HN 0.399 nan 8.250 nan 0.000 0.440 145 H N 0.635 119.591 119.070 -0.190 0.000 2.319 145 H HA -0.125 4.431 4.556 0.000 0.000 0.299 145 H C 2.113 177.389 175.328 -0.087 0.000 1.092 145 H CA 1.618 57.601 56.048 -0.109 0.000 1.302 145 H CB -0.269 29.427 29.762 -0.110 0.000 1.373 145 H HN 0.275 nan 8.280 nan 0.000 0.497 146 K N 0.050 120.444 120.400 -0.009 0.000 2.044 146 K HA -0.187 4.133 4.320 0.000 0.000 0.210 146 K C 1.982 178.661 176.600 0.133 0.000 1.049 146 K CA 1.581 57.881 56.287 0.022 0.000 0.927 146 K CB -0.110 32.367 32.500 -0.038 0.000 0.713 146 K HN 0.163 nan 8.250 nan 0.000 0.443 147 W N 1.644 122.800 121.300 -0.240 0.000 2.436 147 W HA -0.015 4.645 4.660 0.000 0.000 0.284 147 W C 1.815 178.253 176.519 -0.134 0.000 1.225 147 W CA 0.623 57.794 57.345 -0.291 0.000 1.271 147 W CB -0.465 28.585 29.460 -0.683 0.000 1.114 147 W HN 0.273 nan 8.180 nan 0.000 0.559 148 E N -0.146 120.136 120.200 0.138 0.000 2.072 148 E HA -0.123 4.227 4.350 0.000 0.000 0.191 148 E C 2.312 178.847 176.600 -0.109 0.000 0.985 148 E CA 1.372 57.836 56.400 0.106 0.000 0.801 148 E CB -0.391 29.393 29.700 0.141 0.000 0.750 148 E HN 0.111 nan 8.360 nan 0.000 0.452 149 A N 1.259 124.041 122.820 -0.062 0.000 1.969 149 A HA -0.006 4.314 4.320 0.000 0.000 0.218 149 A C 2.219 179.741 177.584 -0.102 0.000 1.169 149 A CA 1.393 53.365 52.037 -0.108 0.000 0.635 149 A CB -0.273 18.718 19.000 -0.014 0.000 0.810 149 A HN 0.250 nan 8.150 nan 0.000 0.445 150 A N -1.544 121.261 122.820 -0.025 0.000 2.278 150 A HA 0.324 4.644 4.320 0.000 0.000 0.212 150 A C 0.585 178.227 177.584 0.097 0.000 1.213 150 A CA 0.426 52.491 52.037 0.047 0.000 0.840 150 A CB -0.787 18.217 19.000 0.007 0.000 0.866 150 A HN 0.682 nan 8.150 nan 0.000 0.489 151 H N -2.130 116.963 119.070 0.040 0.000 2.626 151 H HA -0.149 4.407 4.556 0.000 0.000 0.317 151 H C 1.033 176.363 175.328 0.004 0.000 1.140 151 H CA 0.436 56.508 56.048 0.039 0.000 1.134 151 H CB -2.223 27.544 29.762 0.008 0.000 1.486 151 H HN 0.219 nan 8.280 nan 0.000 0.417 152 V N -0.849 119.101 119.914 0.060 0.000 2.379 152 V HA -0.248 3.872 4.120 0.000 0.000 0.245 152 V C 2.530 178.666 176.094 0.070 0.000 1.044 152 V CA 1.897 64.157 62.300 -0.066 0.000 1.036 152 V CB -0.754 30.832 31.823 -0.394 0.000 0.664 152 V HN 0.782 nan 8.190 nan 0.000 0.453 153 A N 0.083 123.061 122.820 0.263 0.000 1.883 153 A HA -0.313 4.007 4.320 0.000 0.000 0.217 153 A C 2.278 179.849 177.584 -0.021 0.000 1.186 153 A CA 2.140 54.201 52.037 0.040 0.000 0.624 153 A CB -0.674 18.236 19.000 -0.150 0.000 0.822 153 A HN 0.627 nan 8.150 nan 0.000 0.444 154 E N -1.133 119.087 120.200 0.033 0.000 2.147 154 E HA -0.349 4.001 4.350 0.000 0.000 0.199 154 E C 2.119 178.712 176.600 -0.012 0.000 1.005 154 E CA 1.828 58.239 56.400 0.019 0.000 0.810 154 E CB -0.099 29.646 29.700 0.076 0.000 0.736 154 E HN 0.595 nan 8.360 nan 0.000 0.460 155 Q N 0.209 119.996 119.800 -0.022 0.000 2.096 155 Q HA 0.018 4.358 4.340 0.000 0.000 0.197 155 Q C 2.167 178.138 176.000 -0.047 0.000 0.964 155 Q CA 0.991 56.766 55.803 -0.048 0.000 0.838 155 Q CB -0.110 28.576 28.738 -0.088 0.000 0.906 155 Q HN 0.363 nan 8.270 nan 0.000 0.444 156 L N -0.074 121.104 121.223 -0.076 0.000 2.093 156 L HA -0.136 4.204 4.340 0.000 0.000 0.208 156 L C 2.582 179.459 176.870 0.012 0.000 1.085 156 L CA 1.299 56.108 54.840 -0.052 0.000 0.755 156 L CB -0.352 41.637 42.059 -0.116 0.000 0.904 156 L HN 0.205 nan 8.230 nan 0.000 0.435 157 R N 0.231 120.703 120.500 -0.046 0.000 2.091 157 R HA -0.208 4.132 4.340 0.000 0.000 0.238 157 R C 2.256 178.502 176.300 -0.091 0.000 1.136 157 R CA 1.544 57.597 56.100 -0.078 0.000 0.959 157 R CB -0.253 29.991 30.300 -0.092 0.000 0.856 157 R HN 0.352 nan 8.270 nan 0.000 0.437 158 A N 0.231 123.022 122.820 -0.048 0.000 1.902 158 A HA -0.227 4.093 4.320 0.000 0.000 0.217 158 A C 2.000 179.574 177.584 -0.018 0.000 1.181 158 A CA 1.423 53.434 52.037 -0.043 0.000 0.623 158 A CB -0.884 18.108 19.000 -0.013 0.000 0.818 158 A HN 0.628 nan 8.150 nan 0.000 0.443 159 Y N 0.574 120.823 120.300 -0.085 0.000 2.070 159 Y HA -0.166 4.384 4.550 0.000 0.000 0.279 159 Y C 2.006 177.884 175.900 -0.037 0.000 1.134 159 Y CA 1.966 60.033 58.100 -0.054 0.000 1.113 159 Y CB -0.611 37.798 38.460 -0.086 0.000 0.981 159 Y HN 0.189 nan 8.280 nan 0.000 0.487 160 L N 0.245 121.402 121.223 -0.109 0.000 2.043 160 L HA -0.267 4.073 4.340 0.000 0.000 0.212 160 L C 2.336 179.057 176.870 -0.249 0.000 1.075 160 L CA 2.092 56.838 54.840 -0.157 0.000 0.752 160 L CB -0.600 41.490 42.059 0.051 0.000 0.891 160 L HN 0.348 nan 8.230 nan 0.000 0.432 161 E N -0.795 119.142 120.200 -0.440 0.000 2.299 161 E HA -0.038 4.312 4.350 0.000 0.000 0.193 161 E C 1.759 178.125 176.600 -0.389 0.000 0.998 161 E CA 0.621 56.537 56.400 -0.806 0.000 0.851 161 E CB 0.124 29.323 29.700 -0.834 0.000 0.795 161 E HN 0.563 nan 8.360 nan 0.000 0.492 162 G N 0.059 108.715 108.800 -0.240 0.000 2.487 162 G HA2 -0.079 3.881 3.960 0.000 0.000 0.212 162 G HA3 -0.079 3.881 3.960 0.000 0.000 0.212 162 G C 1.329 176.175 174.900 -0.089 0.000 1.988 162 G CA 0.477 45.500 45.100 -0.128 0.000 0.724 162 G HN 0.058 nan 8.290 nan 0.000 0.755 163 T N 0.786 115.310 114.554 -0.051 0.000 2.653 163 T HA -0.343 4.007 4.350 0.000 0.000 0.267 163 T C 2.288 177.004 174.700 0.027 0.000 1.037 163 T CA 1.797 63.943 62.100 0.077 0.000 1.159 163 T CB -0.970 67.992 68.868 0.158 0.000 0.859 163 T HN 0.399 nan 8.240 nan 0.000 0.449 164 c N 1.087 119.455 118.600 -0.387 0.000 2.413 164 c HA -0.088 4.482 4.570 0.000 0.000 0.277 164 c C 2.818 176.893 174.090 -0.026 0.000 1.228 164 c CA 0.983 57.121 56.329 -0.318 0.000 1.731 164 c CB -1.296 40.883 42.510 -0.551 0.000 2.042 164 c HN 0.453 nan 8.230 nan 0.000 0.468 165 V N 0.670 120.569 119.914 -0.025 0.000 2.358 165 V HA -0.172 3.948 4.120 0.000 0.000 0.246 165 V C 2.376 178.457 176.094 -0.022 0.000 1.047 165 V CA 2.328 64.641 62.300 0.020 0.000 1.035 165 V CB -0.872 31.007 31.823 0.092 0.000 0.658 165 V HN 0.596 nan 8.190 nan 0.000 0.452 166 E N -0.882 119.304 120.200 -0.023 0.000 2.070 166 E HA -0.276 4.074 4.350 0.000 0.000 0.197 166 E C 2.005 178.469 176.600 -0.226 0.000 1.004 166 E CA 2.100 58.439 56.400 -0.102 0.000 0.805 166 E CB -0.229 29.418 29.700 -0.089 0.000 0.744 166 E HN 0.725 nan 8.360 nan 0.000 0.451 167 W N 0.284 121.451 121.300 -0.222 0.000 2.476 167 W HA 0.003 4.663 4.660 0.000 0.000 0.281 167 W C 2.041 178.131 176.519 -0.714 0.000 1.230 167 W CA -0.022 57.049 57.345 -0.458 0.000 1.287 167 W CB -0.358 28.891 29.460 -0.352 0.000 1.108 167 W HN 0.114 nan 8.180 nan 0.000 0.567 168 L N 1.370 122.491 121.223 -0.170 0.000 2.012 168 L HA -0.179 4.161 4.340 0.000 0.000 0.210 168 L C 2.226 178.882 176.870 -0.357 0.000 1.073 168 L CA 1.972 56.711 54.840 -0.168 0.000 0.748 168 L CB -0.912 41.093 42.059 -0.090 0.000 0.891 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.867 119.423 120.500 -0.351 0.000 2.096 169 R HA -0.165 4.175 4.340 0.000 0.000 0.235 169 R C 2.462 178.586 176.300 -0.293 0.000 1.127 169 R CA 1.531 57.400 56.100 -0.384 0.000 0.968 169 R CB -0.520 29.742 30.300 -0.063 0.000 0.861 169 R HN 0.404 nan 8.270 nan 0.000 0.440 170 R N 0.226 120.527 120.500 -0.331 0.000 2.083 170 R HA -0.191 4.149 4.340 0.000 0.000 0.237 170 R C 1.743 177.940 176.300 -0.172 0.000 1.137 170 R CA 1.695 57.614 56.100 -0.302 0.000 0.951 170 R CB -0.201 29.795 30.300 -0.508 0.000 0.851 170 R HN 0.208 nan 8.270 nan 0.000 0.434 171 Y N 0.874 121.064 120.300 -0.182 0.000 2.163 171 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 171 Y C 2.293 177.803 175.900 -0.650 0.000 1.136 171 Y CA 0.756 58.639 58.100 -0.361 0.000 1.147 171 Y CB -0.893 37.352 38.460 -0.357 0.000 0.987 171 Y HN 0.028 nan 8.280 nan 0.000 0.509 172 L N -0.016 120.930 121.223 -0.462 0.000 2.081 172 L HA -0.285 4.055 4.340 0.000 0.000 0.212 172 L C 2.487 179.159 176.870 -0.330 0.000 1.080 172 L CA 2.068 56.546 54.840 -0.603 0.000 0.754 172 L CB -0.388 41.004 42.059 -1.113 0.000 0.893 172 L HN 0.312 nan 8.230 nan 0.000 0.433 173 E N -0.178 119.920 120.200 -0.169 0.000 2.060 173 E HA -0.159 4.191 4.350 0.000 0.000 0.189 173 E C 1.920 178.479 176.600 -0.069 0.000 0.974 173 E CA 0.709 57.103 56.400 -0.010 0.000 0.808 173 E CB 0.153 29.893 29.700 0.066 0.000 0.768 173 E HN 0.404 nan 8.360 nan 0.000 0.453 174 N N 0.170 118.820 118.700 -0.083 0.000 2.289 174 N HA -0.099 4.641 4.740 0.000 0.000 0.184 174 N C 1.283 176.748 175.510 -0.076 0.000 1.016 174 N CA 1.334 54.377 53.050 -0.012 0.000 0.872 174 N CB -0.087 38.471 38.487 0.117 0.000 0.973 174 N HN 0.224 nan 8.380 nan 0.000 0.433 175 G N 0.340 108.906 108.800 -0.390 0.000 3.707 175 G HA2 0.036 3.996 3.960 0.000 0.000 0.286 175 G HA3 0.036 3.996 3.960 0.000 0.000 0.286 175 G C 1.200 175.891 174.900 -0.348 0.000 1.112 175 G CA -0.360 44.371 45.100 -0.615 0.000 0.861 175 G HN 0.157 nan 8.290 nan 0.000 0.534 176 K N 0.947 121.243 120.400 -0.174 0.000 2.044 176 K HA -0.291 4.029 4.320 0.000 0.000 0.224 176 K C 2.125 178.707 176.600 -0.030 0.000 1.056 176 K CA 2.371 58.619 56.287 -0.064 0.000 0.962 176 K CB -0.113 32.383 32.500 -0.008 0.000 0.730 176 K HN 0.428 nan 8.250 nan 0.000 0.453 177 E N -0.720 119.473 120.200 -0.013 0.000 2.097 177 E HA -0.186 4.164 4.350 0.000 0.000 0.196 177 E C 2.026 178.635 176.600 0.015 0.000 1.000 177 E CA 2.073 58.483 56.400 0.016 0.000 0.804 177 E CB -0.147 29.570 29.700 0.029 0.000 0.740 177 E HN 0.484 nan 8.360 nan 0.000 0.454 178 T N 1.292 115.838 114.554 -0.012 0.000 2.706 178 T HA -0.012 4.338 4.350 0.000 0.000 0.255 178 T C 2.044 176.742 174.700 -0.003 0.000 1.048 178 T CA 0.810 62.907 62.100 -0.004 0.000 1.153 178 T CB -0.252 68.656 68.868 0.066 0.000 0.865 178 T HN 0.052 nan 8.240 nan 0.000 0.414 179 L N 0.599 121.780 121.223 -0.071 0.000 2.109 179 L HA 0.056 4.396 4.340 0.000 0.000 0.207 179 L C 2.546 179.526 176.870 0.183 0.000 1.086 179 L CA 1.149 56.012 54.840 0.038 0.000 0.760 179 L CB -0.718 41.212 42.059 -0.216 0.000 0.910 179 L HN 0.230 nan 8.230 nan 0.000 0.437 180 Q N 0.116 119.980 119.800 0.107 0.000 2.482 180 Q HA -0.004 4.336 4.340 0.000 0.000 0.209 180 Q C 0.939 177.069 176.000 0.217 0.000 0.961 180 Q CA -0.015 55.913 55.803 0.208 0.000 0.945 180 Q CB 0.163 28.999 28.738 0.164 0.000 1.012 180 Q HN 0.309 nan 8.270 nan 0.000 0.515 181 R N 0.517 121.143 120.500 0.210 0.000 2.801 181 R HA 0.078 4.418 4.340 0.000 0.000 0.273 181 R C -0.461 176.022 176.300 0.305 0.000 1.080 181 R CA 0.951 57.177 56.100 0.211 0.000 1.197 181 R CB 0.643 31.037 30.300 0.157 0.000 1.109 181 R HN -0.111 nan 8.270 nan 0.000 0.535 182 T N 2.281 116.996 114.554 0.269 0.000 3.424 182 T HA 0.132 4.482 4.350 0.000 0.000 0.293 182 T C -1.665 173.201 174.700 0.277 0.000 0.788 182 T CA -0.820 61.443 62.100 0.272 0.000 1.337 182 T CB 0.066 69.012 68.868 0.130 0.000 0.948 182 T HN 0.612 nan 8.240 nan 0.000 0.534 183 D N 2.935 123.562 120.400 0.377 0.000 2.389 183 D HA 0.500 5.140 4.640 0.000 0.000 0.247 183 D C 0.471 177.011 176.300 0.400 0.000 1.128 183 D CA 0.005 54.201 54.000 0.327 0.000 0.884 183 D CB 1.578 42.557 40.800 0.299 0.000 1.194 183 D HN 0.706 nan 8.370 nan 0.000 0.441 184 A N 3.514 126.515 122.820 0.302 0.000 2.310 184 A HA 0.513 4.833 4.320 0.000 0.000 0.299 184 A C -2.231 175.517 177.584 0.273 0.000 1.147 184 A CA -1.270 50.956 52.037 0.316 0.000 0.818 184 A CB 0.435 19.563 19.000 0.213 0.000 1.096 184 A HN 0.346 nan 8.150 nan 0.000 0.495 185 P HA 0.147 nan 4.420 nan 0.000 0.271 185 P C -0.911 176.506 177.300 0.195 0.000 1.216 185 P CA 0.029 63.267 63.100 0.230 0.000 0.776 185 P CB 0.564 32.283 31.700 0.031 0.000 0.881 186 K N 1.788 122.324 120.400 0.227 0.000 2.403 186 K HA 0.190 4.510 4.320 0.000 0.000 0.235 186 K C 0.584 177.340 176.600 0.260 0.000 1.142 186 K CA -0.294 56.115 56.287 0.203 0.000 1.114 186 K CB -0.171 32.435 32.500 0.177 0.000 1.777 186 K HN 0.499 nan 8.250 nan 0.000 0.424 187 T N -0.089 114.589 114.554 0.206 0.000 2.795 187 T HA 0.091 4.441 4.350 0.000 0.000 0.314 187 T C 0.253 175.121 174.700 0.281 0.000 1.069 187 T CA -0.258 61.954 62.100 0.187 0.000 1.071 187 T CB 0.641 69.560 68.868 0.086 0.000 0.988 187 T HN 0.667 nan 8.240 nan 0.000 0.543 188 H N -1.083 118.084 119.070 0.161 0.000 2.831 188 H HA 0.408 4.964 4.556 -0.000 0.000 0.263 188 H C -1.956 173.489 175.328 0.195 0.000 1.457 188 H CA -1.219 54.922 56.048 0.154 0.000 1.130 188 H CB 0.687 30.516 29.762 0.111 0.000 1.789 188 H HN 0.663 nan 8.280 nan 0.000 0.511 189 M N 1.450 121.220 119.600 0.284 0.000 2.550 189 M HA 0.414 4.894 4.480 0.000 0.000 0.292 189 M C -0.963 175.407 176.300 0.117 0.000 1.221 189 M CA -0.668 54.718 55.300 0.143 0.000 0.873 189 M CB 2.820 35.452 32.600 0.054 0.000 1.727 189 M HN 0.843 nan 8.290 nan 0.000 0.459 190 T N -1.457 113.102 114.554 0.008 0.000 2.886 190 T HA 0.592 4.942 4.350 0.000 0.000 0.292 190 T C -0.958 173.638 174.700 -0.174 0.000 1.012 190 T CA -0.898 61.191 62.100 -0.018 0.000 0.982 190 T CB 1.164 70.080 68.868 0.081 0.000 1.018 190 T HN 0.735 nan 8.240 nan 0.000 0.451 191 H N 1.428 120.317 119.070 -0.302 0.000 2.458 191 H HA 0.511 5.067 4.556 0.000 0.000 0.330 191 H C -1.235 174.101 175.328 0.014 0.000 1.111 191 H CA -0.757 55.167 56.048 -0.207 0.000 1.245 191 H CB 0.924 30.673 29.762 -0.022 0.000 1.456 191 H HN 0.989 nan 8.280 nan 0.000 0.488 192 H N 2.199 121.188 119.070 -0.134 0.000 3.013 192 H HA 0.539 5.095 4.556 -0.000 0.000 0.326 192 H C -1.216 174.064 175.328 -0.080 0.000 0.973 192 H CA -0.830 55.130 56.048 -0.146 0.000 1.369 192 H CB 0.922 30.602 29.762 -0.137 0.000 1.598 192 H HN 0.897 nan 8.280 nan 0.000 0.518 193 A N 4.588 127.495 122.820 0.145 0.000 2.309 193 A HA 0.333 4.653 4.320 0.000 0.000 0.290 193 A C 0.339 177.860 177.584 -0.106 0.000 1.206 193 A CA -0.397 51.644 52.037 0.007 0.000 0.850 193 A CB 0.664 19.697 19.000 0.054 0.000 1.118 193 A HN 0.589 nan 8.150 nan 0.000 0.523 194 V N 1.909 121.699 119.914 -0.207 0.000 3.307 194 V HA 0.160 4.280 4.120 0.000 0.000 0.244 194 V C 1.097 177.085 176.094 -0.176 0.000 1.196 194 V CA 1.421 63.585 62.300 -0.227 0.000 1.132 194 V CB 0.308 31.964 31.823 -0.277 0.000 0.875 194 V HN 0.819 nan 8.190 nan 0.000 0.468 195 S N -0.831 114.743 115.700 -0.211 0.000 2.685 195 S HA 0.330 4.800 4.470 0.000 0.000 0.282 195 S C -0.206 174.232 174.600 -0.270 0.000 1.159 195 S CA -0.317 57.695 58.200 -0.313 0.000 0.833 195 S CB 1.872 64.701 63.200 -0.617 0.000 1.151 195 S HN 0.269 nan 8.310 nan 0.000 0.485 196 D N 0.256 120.484 120.400 -0.287 0.000 2.277 196 D HA 0.043 4.683 4.640 0.000 0.000 0.208 196 D C 0.925 177.176 176.300 -0.082 0.000 0.962 196 D CA 1.226 55.144 54.000 -0.137 0.000 0.865 196 D CB -0.070 40.683 40.800 -0.078 0.000 0.939 196 D HN 0.716 nan 8.370 nan 0.000 0.510 197 H N -1.462 117.596 119.070 -0.020 0.000 2.542 197 H HA 0.512 5.068 4.556 -0.000 0.000 0.283 197 H C -0.248 175.057 175.328 -0.038 0.000 1.059 197 H CA -0.470 55.564 56.048 -0.024 0.000 1.162 197 H CB -0.035 29.714 29.762 -0.022 0.000 1.539 197 H HN -0.079 nan 8.280 nan 0.000 0.543 198 E N -0.486 119.727 120.200 0.021 0.000 2.437 198 E HA 0.736 5.086 4.350 0.000 0.000 0.280 198 E C -1.422 175.141 176.600 -0.061 0.000 1.044 198 E CA -1.043 55.368 56.400 0.018 0.000 0.826 198 E CB 2.273 32.017 29.700 0.072 0.000 1.358 198 E HN 0.269 nan 8.360 nan 0.000 0.459 199 A N 0.345 123.116 122.820 -0.082 0.000 2.599 199 A HA 0.770 5.090 4.320 0.000 0.000 0.290 199 A C -1.375 176.124 177.584 -0.142 0.000 1.101 199 A CA -0.588 51.395 52.037 -0.090 0.000 0.674 199 A CB 2.160 21.145 19.000 -0.026 0.000 1.277 199 A HN 0.323 nan 8.150 nan 0.000 0.419 200 T N 1.481 115.957 114.554 -0.131 0.000 2.840 200 T HA 0.566 4.916 4.350 0.000 0.000 0.287 200 T C -0.793 173.824 174.700 -0.139 0.000 0.991 200 T CA -0.144 61.867 62.100 -0.147 0.000 0.964 200 T CB 0.547 69.334 68.868 -0.134 0.000 0.954 200 T HN 0.455 nan 8.240 nan 0.000 0.438 201 L N 3.794 124.893 121.223 -0.206 0.000 2.272 201 L HA 0.563 4.903 4.340 0.000 0.000 0.289 201 L C 0.586 177.502 176.870 0.077 0.000 1.032 201 L CA -0.679 54.059 54.840 -0.170 0.000 0.810 201 L CB 0.922 42.756 42.059 -0.375 0.000 1.205 201 L HN 0.318 nan 8.230 nan 0.000 0.422 202 R N 2.317 122.860 120.500 0.070 0.000 2.337 202 R HA 0.330 4.670 4.340 0.000 0.000 0.319 202 R C -1.150 175.173 176.300 0.037 0.000 0.954 202 R CA -0.544 55.566 56.100 0.017 0.000 0.840 202 R CB 1.844 32.025 30.300 -0.199 0.000 1.164 202 R HN 0.607 nan 8.270 nan 0.000 0.472 203 c N 4.736 123.321 118.600 -0.025 0.000 2.415 203 c HA 0.451 5.021 4.570 0.000 0.000 0.369 203 c C -0.644 173.300 174.090 -0.243 0.000 1.279 203 c CA -0.574 55.642 56.329 -0.189 0.000 1.886 203 c CB -0.451 41.731 42.510 -0.546 0.000 2.468 203 c HN 0.779 nan 8.230 nan 0.000 0.553 204 W N 4.046 125.184 121.300 -0.271 0.000 2.632 204 W HA 0.620 5.280 4.660 -0.000 0.000 0.328 204 W C -0.188 176.263 176.519 -0.113 0.000 1.044 204 W CA -0.380 56.834 57.345 -0.218 0.000 1.225 204 W CB 1.557 30.672 29.460 -0.574 0.000 1.396 204 W HN 0.908 nan 8.180 nan 0.000 0.499 205 A N 4.525 127.521 122.820 0.293 0.000 2.335 205 A HA 0.908 5.228 4.320 0.000 0.000 0.304 205 A C -1.392 176.527 177.584 0.558 0.000 1.118 205 A CA -0.516 51.686 52.037 0.275 0.000 0.757 205 A CB 0.622 19.617 19.000 -0.007 0.000 1.188 205 A HN 0.686 nan 8.150 nan 0.000 0.460 206 L N 0.772 122.299 121.223 0.506 0.000 2.327 206 L HA 0.559 4.899 4.340 0.000 0.000 0.258 206 L C 0.747 177.792 176.870 0.292 0.000 1.024 206 L CA -1.002 54.072 54.840 0.390 0.000 0.825 206 L CB 1.968 44.208 42.059 0.301 0.000 1.386 206 L HN 0.751 nan 8.230 nan 0.000 0.417 207 S N 1.003 116.754 115.700 0.086 0.000 3.486 207 S HA -0.216 4.254 4.470 0.000 0.000 0.371 207 S C -0.411 174.267 174.600 0.130 0.000 1.001 207 S CA 0.893 59.120 58.200 0.044 0.000 1.164 207 S CB -1.653 61.595 63.200 0.081 0.000 0.911 207 S HN 0.483 nan 8.310 nan 0.000 0.472 208 F N -0.945 119.091 119.950 0.143 0.000 2.507 208 F HA 0.868 5.395 4.527 -0.000 0.000 0.327 208 F C -0.584 175.407 175.800 0.320 0.000 1.068 208 F CA -1.693 56.375 58.000 0.114 0.000 0.965 208 F CB 0.877 39.750 39.000 -0.211 0.000 1.192 208 F HN 0.054 nan 8.300 nan 0.000 0.476 209 Y N 3.444 124.024 120.300 0.466 0.000 2.482 209 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 209 Y C -2.856 173.353 175.900 0.515 0.000 1.091 209 Y CA -2.477 55.892 58.100 0.449 0.000 1.027 209 Y CB 2.413 41.062 38.460 0.316 0.000 1.306 209 Y HN 0.548 nan 8.280 nan 0.000 0.446 210 P HA 0.121 nan 4.420 nan 0.000 0.282 210 P C -0.167 177.111 177.300 -0.037 0.000 1.286 210 P CA 0.541 63.267 63.100 -0.623 0.000 0.777 210 P CB 0.819 32.212 31.700 -0.511 0.000 1.184 211 A N -1.080 121.518 122.820 -0.370 0.000 2.119 211 A HA -0.070 4.250 4.320 0.000 0.000 0.216 211 A C 1.120 178.686 177.584 -0.030 0.000 1.152 211 A CA 0.708 52.519 52.037 -0.375 0.000 0.708 211 A CB -1.056 17.264 19.000 -1.135 0.000 0.805 211 A HN 0.571 nan 8.150 nan 0.000 0.460 212 E N 0.315 120.481 120.200 -0.057 0.000 2.606 212 E HA 0.314 4.664 4.350 0.000 0.000 0.248 212 E C -0.515 176.107 176.600 0.037 0.000 1.005 212 E CA 0.569 56.951 56.400 -0.031 0.000 0.946 212 E CB -0.258 29.409 29.700 -0.055 0.000 0.928 212 E HN 0.442 nan 8.360 nan 0.000 0.494 213 I N 3.056 123.580 120.570 -0.076 0.000 2.947 213 I HA 0.380 4.550 4.170 0.000 0.000 0.301 213 I C -1.459 174.560 176.117 -0.164 0.000 1.453 213 I CA -0.371 60.818 61.300 -0.185 0.000 0.984 213 I CB 2.267 39.911 38.000 -0.593 0.000 1.333 213 I HN 0.454 nan 8.210 nan 0.000 0.475 214 T N 6.249 120.705 114.554 -0.164 0.000 3.050 214 T HA 0.482 4.832 4.350 0.000 0.000 0.310 214 T C -0.893 173.722 174.700 -0.142 0.000 0.978 214 T CA -0.404 61.618 62.100 -0.130 0.000 1.013 214 T CB 0.988 69.804 68.868 -0.088 0.000 1.000 214 T HN 0.266 nan 8.240 nan 0.000 0.447 215 L N 3.208 124.334 121.223 -0.161 0.000 2.295 215 L HA 0.698 5.038 4.340 0.000 0.000 0.285 215 L C 0.073 176.845 176.870 -0.164 0.000 1.035 215 L CA -0.682 54.041 54.840 -0.194 0.000 0.806 215 L CB 1.584 43.494 42.059 -0.248 0.000 1.214 215 L HN 0.596 nan 8.230 nan 0.000 0.426 216 T N 0.235 114.696 114.554 -0.155 0.000 2.893 216 T HA 0.381 4.731 4.350 0.000 0.000 0.293 216 T C -1.138 173.514 174.700 -0.081 0.000 1.027 216 T CA -0.533 61.538 62.100 -0.048 0.000 0.988 216 T CB 1.481 70.394 68.868 0.076 0.000 1.043 216 T HN 0.391 nan 8.240 nan 0.000 0.461 217 W N 1.854 123.188 121.300 0.056 0.000 2.478 217 W HA 0.600 5.260 4.660 -0.000 0.000 0.318 217 W C 0.201 176.734 176.519 0.023 0.000 1.062 217 W CA -0.483 56.886 57.345 0.041 0.000 1.210 217 W CB 1.340 30.849 29.460 0.082 0.000 1.325 217 W HN 0.459 nan 8.180 nan 0.000 0.496 218 Q N 2.377 122.396 119.800 0.366 0.000 2.340 218 Q HA 0.346 4.686 4.340 0.000 0.000 0.276 218 Q C -0.394 175.553 176.000 -0.089 0.000 1.048 218 Q CA -0.869 55.014 55.803 0.134 0.000 0.832 218 Q CB 1.774 30.684 28.738 0.286 0.000 1.373 218 Q HN 0.485 nan 8.270 nan 0.000 0.409 219 R N 2.536 122.902 120.500 -0.224 0.000 4.306 219 R HA 0.121 4.461 4.340 0.000 0.000 0.266 219 R C -0.958 175.286 176.300 -0.095 0.000 1.624 219 R CA 0.008 55.918 56.100 -0.317 0.000 1.487 219 R CB -0.020 30.063 30.300 -0.363 0.000 1.441 219 R HN 0.669 nan 8.270 nan 0.000 0.750 220 D N 0.550 120.947 120.400 -0.004 0.000 2.689 220 D HA -0.205 4.435 4.640 0.000 0.000 0.237 220 D C 0.852 177.171 176.300 0.031 0.000 1.148 220 D CA 1.511 55.537 54.000 0.044 0.000 0.656 220 D CB -0.785 40.034 40.800 0.031 0.000 1.050 220 D HN 0.801 nan 8.370 nan 0.000 0.426 221 G N -0.137 108.687 108.800 0.041 0.000 3.330 221 G HA2 -0.211 3.749 3.960 0.000 0.000 0.197 221 G HA3 -0.211 3.749 3.960 0.000 0.000 0.197 221 G C 0.002 174.906 174.900 0.007 0.000 1.284 221 G CA -0.150 44.962 45.100 0.020 0.000 0.921 221 G HN 0.344 nan 8.290 nan 0.000 0.466 222 E N 2.328 122.517 120.200 -0.017 0.000 2.415 222 E HA 0.281 4.631 4.350 0.000 0.000 0.263 222 E C -0.650 175.942 176.600 -0.013 0.000 0.995 222 E CA 0.157 56.541 56.400 -0.028 0.000 0.915 222 E CB 0.548 30.211 29.700 -0.062 0.000 0.951 222 E HN 0.367 nan 8.360 nan 0.000 0.449 223 D N 2.565 122.969 120.400 0.006 0.000 2.304 223 D HA 0.067 4.707 4.640 0.000 0.000 0.247 223 D C 0.423 176.741 176.300 0.031 0.000 1.089 223 D CA -0.020 53.999 54.000 0.032 0.000 0.910 223 D CB 1.230 42.046 40.800 0.028 0.000 1.199 223 D HN 0.322 nan 8.370 nan 0.000 0.426 224 Q N 0.421 120.264 119.800 0.071 0.000 2.084 224 Q HA 0.081 4.421 4.340 0.000 0.000 0.230 224 Q C 0.759 176.824 176.000 0.108 0.000 0.806 224 Q CA -0.004 55.847 55.803 0.079 0.000 1.083 224 Q CB 0.565 29.353 28.738 0.084 0.000 1.208 224 Q HN 0.383 nan 8.270 nan 0.000 0.462 225 T N 0.556 115.165 114.554 0.093 0.000 3.026 225 T HA -0.196 4.154 4.350 0.000 0.000 0.271 225 T C 1.557 176.297 174.700 0.067 0.000 1.149 225 T CA 1.323 63.474 62.100 0.085 0.000 1.088 225 T CB 0.154 69.053 68.868 0.053 0.000 0.857 225 T HN 0.344 nan 8.240 nan 0.000 0.551 226 Q N 0.784 120.619 119.800 0.058 0.000 2.137 226 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 226 Q C 1.337 177.365 176.000 0.047 0.000 0.960 226 Q CA 1.228 57.057 55.803 0.044 0.000 0.847 226 Q CB 0.077 28.835 28.738 0.034 0.000 0.915 226 Q HN 0.424 nan 8.270 nan 0.000 0.448 227 D N -0.157 120.279 120.400 0.061 0.000 2.462 227 D HA 0.101 4.741 4.640 0.000 0.000 0.221 227 D C -0.897 175.447 176.300 0.073 0.000 1.173 227 D CA -0.001 54.030 54.000 0.052 0.000 0.831 227 D CB 0.544 41.365 40.800 0.036 0.000 1.001 227 D HN 0.017 nan 8.370 nan 0.000 0.499 228 T N -0.143 114.480 114.554 0.115 0.000 2.928 228 T HA 0.355 4.705 4.350 0.000 0.000 0.284 228 T C -0.384 174.402 174.700 0.144 0.000 1.008 228 T CA -0.680 61.531 62.100 0.185 0.000 1.057 228 T CB 2.045 71.076 68.868 0.273 0.000 1.018 228 T HN -0.035 nan 8.240 nan 0.000 0.493 229 E N 1.684 121.997 120.200 0.189 0.000 2.216 229 E HA 0.436 4.786 4.350 0.000 0.000 0.260 229 E C -1.633 175.002 176.600 0.059 0.000 0.880 229 E CA -0.647 55.835 56.400 0.135 0.000 0.765 229 E CB 0.823 30.655 29.700 0.220 0.000 1.174 229 E HN 0.256 nan 8.360 nan 0.000 0.417 230 L N 4.422 125.586 121.223 -0.098 0.000 2.322 230 L HA 0.377 4.717 4.340 0.000 0.000 0.281 230 L C -0.366 176.252 176.870 -0.421 0.000 1.014 230 L CA -0.872 53.813 54.840 -0.259 0.000 0.815 230 L CB 1.702 43.666 42.059 -0.158 0.000 1.247 230 L HN 0.331 nan 8.230 nan 0.000 0.421 231 V N -0.473 118.998 119.914 -0.738 0.000 2.617 231 V HA 0.530 4.650 4.120 0.000 0.000 0.298 231 V C 0.214 176.069 176.094 -0.398 0.000 1.048 231 V CA -1.034 60.879 62.300 -0.645 0.000 0.964 231 V CB 1.193 32.425 31.823 -0.985 0.000 1.004 231 V HN 0.745 nan 8.190 nan 0.000 0.466 232 E N 1.737 121.789 120.200 -0.246 0.000 2.529 232 E HA 0.052 4.402 4.350 0.000 0.000 0.259 232 E C 0.098 176.634 176.600 -0.107 0.000 0.966 232 E CA 0.234 56.547 56.400 -0.146 0.000 0.937 232 E CB 0.272 29.914 29.700 -0.097 0.000 0.923 232 E HN 0.815 nan 8.360 nan 0.000 0.468 233 T N 4.707 119.233 114.554 -0.047 0.000 2.778 233 T HA -0.050 4.300 4.350 0.000 0.000 0.282 233 T C 0.381 175.153 174.700 0.121 0.000 0.983 233 T CA 0.436 62.576 62.100 0.067 0.000 1.193 233 T CB -0.212 68.711 68.868 0.092 0.000 0.938 233 T HN 0.373 nan 8.240 nan 0.000 0.523 234 R N 4.402 124.981 120.500 0.133 0.000 2.598 234 R HA 0.600 4.940 4.340 0.000 0.000 0.279 234 R C -2.981 173.404 176.300 0.141 0.000 0.984 234 R CA -2.421 53.755 56.100 0.126 0.000 0.999 234 R CB 0.874 31.207 30.300 0.055 0.000 1.114 234 R HN 0.249 nan 8.270 nan 0.000 0.493 235 P HA 0.116 nan 4.420 nan 0.000 0.282 235 P C -0.438 176.719 177.300 -0.239 0.000 1.249 235 P CA -0.290 62.624 63.100 -0.311 0.000 0.806 235 P CB 1.842 33.401 31.700 -0.234 0.000 0.984 236 A N 2.529 125.149 122.820 -0.334 0.000 1.943 236 A HA 0.394 4.714 4.320 0.000 0.000 0.213 236 A C 1.564 179.052 177.584 -0.161 0.000 1.181 236 A CA 1.344 53.269 52.037 -0.187 0.000 0.653 236 A CB -1.095 17.796 19.000 -0.180 0.000 0.833 236 A HN 0.676 nan 8.150 nan 0.000 0.451 237 G N -0.230 108.442 108.800 -0.213 0.000 2.192 237 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 237 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 237 G C 0.076 174.892 174.900 -0.139 0.000 0.999 237 G CA 0.680 45.688 45.100 -0.152 0.000 0.659 237 G HN 0.793 nan 8.290 nan 0.000 0.503 238 D N -0.550 119.752 120.400 -0.163 0.000 2.563 238 D HA 0.441 5.081 4.640 0.000 0.000 0.237 238 D C 1.536 177.743 176.300 -0.155 0.000 1.282 238 D CA 0.390 54.313 54.000 -0.129 0.000 0.816 238 D CB -0.178 40.564 40.800 -0.097 0.000 1.066 238 D HN 1.490 nan 8.370 nan 0.000 0.501 239 G N 0.467 109.136 108.800 -0.218 0.000 2.213 239 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 239 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 239 G C 0.470 175.209 174.900 -0.270 0.000 0.991 239 G CA 0.362 45.322 45.100 -0.235 0.000 0.629 239 G HN 0.817 nan 8.290 nan 0.000 0.517 240 T N -1.216 113.154 114.554 -0.307 0.000 2.952 240 T HA 0.803 5.153 4.350 0.000 0.000 0.286 240 T C -0.264 174.069 174.700 -0.611 0.000 1.024 240 T CA -0.810 61.144 62.100 -0.243 0.000 1.029 240 T CB 2.201 70.989 68.868 -0.133 0.000 1.094 240 T HN 0.386 nan 8.240 nan 0.000 0.515 241 F N -0.020 119.641 119.950 -0.482 0.000 2.575 241 F HA 0.624 5.151 4.527 -0.000 0.000 0.330 241 F C 0.518 175.740 175.800 -0.963 0.000 1.056 241 F CA -0.949 56.659 58.000 -0.653 0.000 0.964 241 F CB 2.216 40.855 39.000 -0.601 0.000 1.258 241 F HN 0.593 nan 8.300 nan 0.000 0.484 242 Q N 0.920 120.609 119.800 -0.186 0.000 2.458 242 Q HA 0.711 5.051 4.340 0.000 0.000 0.282 242 Q C -1.390 174.802 176.000 0.320 0.000 1.106 242 Q CA -1.359 54.530 55.803 0.143 0.000 0.814 242 Q CB 3.683 32.551 28.738 0.217 0.000 1.425 242 Q HN 0.560 nan 8.270 nan 0.000 0.437 243 K N 1.119 121.743 120.400 0.374 0.000 2.653 243 K HA 0.366 4.686 4.320 0.000 0.000 0.274 243 K C -2.149 174.453 176.600 0.004 0.000 0.974 243 K CA -0.554 55.784 56.287 0.086 0.000 0.868 243 K CB 1.602 34.172 32.500 0.118 0.000 1.408 243 K HN 0.802 nan 8.250 nan 0.000 0.397 244 W N 1.208 122.327 121.300 -0.302 0.000 3.118 244 W HA 0.826 5.486 4.660 -0.000 0.000 0.328 244 W C -1.970 174.319 176.519 -0.383 0.000 1.239 244 W CA -1.025 55.989 57.345 -0.552 0.000 1.176 244 W CB 1.379 30.060 29.460 -1.300 0.000 1.433 244 W HN 0.715 nan 8.180 nan 0.000 0.562 245 A N 1.184 124.125 122.820 0.202 0.000 2.486 245 A HA 0.938 5.258 4.320 0.000 0.000 0.300 245 A C -1.469 176.385 177.584 0.450 0.000 1.048 245 A CA -0.350 51.846 52.037 0.266 0.000 0.696 245 A CB 1.491 20.483 19.000 -0.013 0.000 1.278 245 A HN 1.504 nan 8.150 nan 0.000 0.405 246 A N 0.372 123.517 122.820 0.543 0.000 2.566 246 A HA 0.917 5.237 4.320 0.000 0.000 0.292 246 A C -0.747 176.995 177.584 0.264 0.000 1.112 246 A CA -0.089 52.220 52.037 0.454 0.000 0.707 246 A CB 1.518 20.608 19.000 0.149 0.000 1.302 246 A HN 2.316 nan 8.150 nan 0.000 0.409 247 V N -1.567 118.318 119.914 -0.048 0.000 2.932 247 V HA 0.709 4.829 4.120 0.000 0.000 0.307 247 V C -0.664 175.289 176.094 -0.235 0.000 1.147 247 V CA -0.858 61.336 62.300 -0.177 0.000 0.951 247 V CB 1.179 32.775 31.823 -0.379 0.000 1.031 247 V HN 0.830 nan 8.190 nan 0.000 0.426 248 V N 4.132 123.955 119.914 -0.152 0.000 2.387 248 V HA 0.361 4.481 4.120 0.000 0.000 0.260 248 V C 0.201 176.165 176.094 -0.216 0.000 1.054 248 V CA -0.108 62.099 62.300 -0.155 0.000 0.967 248 V CB 0.828 32.602 31.823 -0.082 0.000 1.036 248 V HN 0.716 nan 8.190 nan 0.000 0.481 249 V N 8.012 127.741 119.914 -0.307 0.000 2.384 249 V HA 0.364 4.484 4.120 0.000 0.000 0.287 249 V C -2.312 173.652 176.094 -0.217 0.000 1.020 249 V CA -2.161 59.900 62.300 -0.398 0.000 0.850 249 V CB 1.945 33.304 31.823 -0.773 0.000 0.987 249 V HN 0.676 nan 8.190 nan 0.000 0.436 250 P HA 0.116 nan 4.420 nan 0.000 0.267 250 P C -0.040 177.235 177.300 -0.042 0.000 1.205 250 P CA 0.110 63.185 63.100 -0.041 0.000 0.765 250 P CB 0.354 32.042 31.700 -0.020 0.000 0.828 251 S N 2.620 118.317 115.700 -0.005 0.000 2.784 251 S HA 0.212 4.682 4.470 0.000 0.000 0.322 251 S C 1.466 176.072 174.600 0.010 0.000 1.234 251 S CA 1.136 59.341 58.200 0.007 0.000 1.064 251 S CB -0.728 62.487 63.200 0.025 0.000 0.787 251 S HN 0.912 nan 8.310 nan 0.000 0.506 252 G N 3.295 112.103 108.800 0.014 0.000 2.882 252 G HA2 -0.225 3.735 3.960 0.000 0.000 0.198 252 G HA3 -0.225 3.735 3.960 0.000 0.000 0.198 252 G C 0.610 175.530 174.900 0.034 0.000 1.977 252 G CA 0.009 45.122 45.100 0.023 0.000 1.541 252 G HN 0.546 nan 8.290 nan 0.000 0.567 253 Q N 1.953 121.772 119.800 0.032 0.000 2.439 253 Q HA 0.118 4.458 4.340 0.000 0.000 0.211 253 Q C 2.216 178.276 176.000 0.100 0.000 0.978 253 Q CA 1.779 57.637 55.803 0.091 0.000 0.897 253 Q CB -0.334 28.487 28.738 0.137 0.000 0.956 253 Q HN 0.906 nan 8.270 nan 0.000 0.483 254 E N 0.796 120.982 120.200 -0.023 0.000 2.219 254 E HA -0.334 4.016 4.350 0.000 0.000 0.198 254 E C 1.543 178.249 176.600 0.177 0.000 0.998 254 E CA 1.443 57.817 56.400 -0.043 0.000 0.818 254 E CB -0.331 29.378 29.700 0.016 0.000 0.741 254 E HN 0.709 nan 8.360 nan 0.000 0.477 255 Q N 0.640 120.540 119.800 0.166 0.000 2.432 255 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 255 Q C 1.816 177.924 176.000 0.180 0.000 0.945 255 Q CA 0.324 56.224 55.803 0.162 0.000 0.924 255 Q CB 0.100 28.877 28.738 0.065 0.000 1.016 255 Q HN 0.187 nan 8.270 nan 0.000 0.503 256 R N -0.710 119.921 120.500 0.219 0.000 2.290 256 R HA 0.131 4.471 4.340 0.000 0.000 0.197 256 R C -0.369 176.060 176.300 0.216 0.000 0.913 256 R CA -0.085 56.128 56.100 0.189 0.000 1.040 256 R CB 0.383 30.773 30.300 0.150 0.000 0.992 256 R HN 0.180 nan 8.270 nan 0.000 0.500 257 Y N 1.496 121.830 120.300 0.058 0.000 2.377 257 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 257 Y C 0.830 176.859 175.900 0.215 0.000 1.108 257 Y CA -0.227 57.902 58.100 0.050 0.000 1.308 257 Y CB 1.176 39.520 38.460 -0.194 0.000 1.216 257 Y HN -0.079 nan 8.280 nan 0.000 0.518 258 T N 0.380 115.160 114.554 0.378 0.000 2.886 258 T HA 0.461 4.811 4.350 0.000 0.000 0.292 258 T C -0.737 174.045 174.700 0.137 0.000 1.012 258 T CA -0.926 61.338 62.100 0.272 0.000 0.982 258 T CB 0.956 69.842 68.868 0.030 0.000 1.018 258 T HN 0.753 nan 8.240 nan 0.000 0.451 259 c N 3.823 122.325 118.600 -0.163 0.000 2.405 259 c HA 0.660 5.230 4.570 0.000 0.000 0.365 259 c C -0.567 173.147 174.090 -0.627 0.000 1.233 259 c CA -0.278 55.624 56.329 -0.712 0.000 2.230 259 c CB -0.403 41.523 42.510 -0.973 0.000 2.443 259 c HN 1.001 nan 8.230 nan 0.000 0.556 260 H N 3.593 122.523 119.070 -0.234 0.000 2.727 260 H HA 0.462 5.018 4.556 0.000 0.000 0.330 260 H C -0.845 174.385 175.328 -0.165 0.000 0.986 260 H CA -0.227 55.740 56.048 -0.135 0.000 1.251 260 H CB 1.625 31.339 29.762 -0.080 0.000 1.493 260 H HN 0.502 nan 8.280 nan 0.000 0.515 261 V N 4.053 123.958 119.914 -0.014 0.000 2.384 261 V HA 0.164 4.284 4.120 0.000 0.000 0.287 261 V C 0.157 176.229 176.094 -0.036 0.000 1.020 261 V CA -0.673 61.584 62.300 -0.072 0.000 0.850 261 V CB 1.862 33.634 31.823 -0.085 0.000 0.987 261 V HN 0.592 nan 8.190 nan 0.000 0.436 262 Q N 4.301 124.065 119.800 -0.059 0.000 2.357 262 Q HA 0.456 4.796 4.340 0.000 0.000 0.266 262 Q C -1.675 174.325 176.000 0.000 0.000 1.021 262 Q CA -0.466 55.318 55.803 -0.031 0.000 0.784 262 Q CB 1.472 30.183 28.738 -0.045 0.000 1.243 262 Q HN 0.922 nan 8.270 nan 0.000 0.465 263 H N 1.083 120.089 119.070 -0.107 0.000 2.996 263 H HA 0.162 4.718 4.556 0.000 0.000 0.368 263 H C 0.173 175.469 175.328 -0.054 0.000 1.185 263 H CA -0.304 55.679 56.048 -0.109 0.000 1.160 263 H CB 1.256 30.934 29.762 -0.141 0.000 1.820 263 H HN 0.671 nan 8.280 nan 0.000 0.547 264 E N 1.733 121.601 120.200 -0.553 0.000 2.515 264 E HA 0.005 4.355 4.350 0.000 0.000 0.201 264 E C 0.815 177.237 176.600 -0.296 0.000 1.071 264 E CA 0.778 56.960 56.400 -0.364 0.000 0.880 264 E CB 0.111 29.618 29.700 -0.322 0.000 0.828 264 E HN 0.625 nan 8.360 nan 0.000 0.540 265 G N 0.954 109.553 108.800 -0.334 0.000 3.088 265 G HA2 0.204 4.164 3.960 0.000 0.000 0.217 265 G HA3 0.204 4.164 3.960 0.000 0.000 0.217 265 G C 0.231 175.171 174.900 0.067 0.000 1.159 265 G CA -0.350 44.744 45.100 -0.011 0.000 0.760 265 G HN 0.082 nan 8.290 nan 0.000 0.550 266 L N 0.323 121.566 121.223 0.033 0.000 2.333 266 L HA 0.345 4.685 4.340 0.000 0.000 0.280 266 L C -1.533 175.346 176.870 0.015 0.000 1.004 266 L CA -1.894 52.975 54.840 0.047 0.000 0.820 266 L CB 2.514 44.611 42.059 0.064 0.000 1.247 266 L HN -0.113 nan 8.230 nan 0.000 0.416 267 P HA -0.067 nan 4.420 nan 0.000 0.213 267 P C -0.557 176.746 177.300 0.006 0.000 1.170 267 P CA 1.292 64.398 63.100 0.010 0.000 0.893 267 P CB 0.277 31.988 31.700 0.018 0.000 0.784 268 K N -0.808 119.601 120.400 0.015 0.000 2.324 268 K HA 0.424 4.744 4.320 0.000 0.000 0.253 268 K C -2.680 173.932 176.600 0.020 0.000 0.932 268 K CA -2.355 53.939 56.287 0.012 0.000 0.799 268 K CB 1.115 33.625 32.500 0.017 0.000 1.154 268 K HN -0.188 nan 8.250 nan 0.000 0.425 269 P HA -0.052 nan 4.420 nan 0.000 0.261 269 P C -0.579 176.755 177.300 0.055 0.000 1.183 269 P CA 0.273 63.386 63.100 0.021 0.000 0.761 269 P CB 0.359 32.055 31.700 -0.005 0.000 0.785 270 L N 2.983 124.241 121.223 0.057 0.000 2.452 270 L HA 0.245 4.585 4.340 0.000 0.000 0.267 270 L C 0.671 177.602 176.870 0.102 0.000 1.188 270 L CA 0.561 55.441 54.840 0.066 0.000 0.821 270 L CB 0.358 42.443 42.059 0.043 0.000 1.102 270 L HN 0.326 nan 8.230 nan 0.000 0.470 271 T N 3.563 118.169 114.554 0.086 0.000 2.965 271 T HA 0.474 4.824 4.350 0.000 0.000 0.306 271 T C -0.436 174.281 174.700 0.029 0.000 0.991 271 T CA -0.458 61.675 62.100 0.054 0.000 1.001 271 T CB 0.813 69.766 68.868 0.141 0.000 0.984 271 T HN 0.256 nan 8.240 nan 0.000 0.446 272 L N 4.488 125.704 121.223 -0.012 0.000 2.287 272 L HA 0.667 5.007 4.340 0.000 0.000 0.287 272 L C 0.264 177.224 176.870 0.149 0.000 1.022 272 L CA -1.127 53.756 54.840 0.073 0.000 0.814 272 L CB 1.005 43.102 42.059 0.063 0.000 1.217 272 L HN 0.520 nan 8.230 nan 0.000 0.420 273 R N 1.999 122.614 120.500 0.192 0.000 2.674 273 R HA 0.552 4.892 4.340 0.000 0.000 0.266 273 R C -0.850 175.675 176.300 0.375 0.000 1.016 273 R CA -0.727 55.521 56.100 0.248 0.000 1.062 273 R CB 1.173 31.571 30.300 0.163 0.000 1.142 273 R HN 0.675 nan 8.270 nan 0.000 0.517 274 W N 0.000 121.369 121.300 0.115 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.396 57.345 0.085 0.000 1.226 274 W CB 0.000 29.521 29.460 0.103 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535