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 1z69_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKFGIEFVPS DPALKIAYYA KLSEQQGFDH VWITDHYNNR DVYSTLTVLA DATA SEQUENCE LNTNSIKIGP GVTNSYTRNP AITASSIASI AEISGGRAVL GLGPGDKATF DATA SEQUENCE DAMGIAWKKP LATTKEAIQA IRDFISGKKV SMDGEMIKFA GAKLAFKAGN DATA SEQUENCE IPIYMGAQGP KMLELAGEIA DGVLINASHP KDFEVAVEQI KKGAEKAGRD DATA SEQUENCE PSEVDVTAYA CFSIDKDPVK AVNAAKVVVA FIVAGSPDLV LERHGIPVEA DATA SEQUENCE KSQIGAAIAK GDFGALMGGL VTPQMIEAFS ICGTPDDCMK RIKDLEAIGV DATA SEQUENCE TQIVAGSPIG PAKEKAIKLI GKEIIAK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.264 0.000 1.302 2 K N 3.209 123.464 120.400 -0.243 0.000 2.098 2 K HA 0.723 5.049 4.320 0.011 0.000 0.261 2 K C -1.297 175.074 176.600 -0.382 0.000 0.987 2 K CA -0.317 55.903 56.287 -0.111 0.000 0.916 2 K CB 1.089 33.627 32.500 0.063 0.000 1.039 2 K HN 0.558 nan 8.250 nan 0.000 0.455 3 F N -0.167 119.804 119.950 0.035 0.000 2.529 3 F HA 0.435 4.968 4.527 0.010 0.000 0.320 3 F C 0.643 176.571 175.800 0.214 0.000 1.118 3 F CA -0.558 57.437 58.000 -0.008 0.000 0.915 3 F CB 2.275 41.073 39.000 -0.336 0.000 1.161 3 F HN 0.600 nan 8.300 nan 0.000 0.445 4 G N 2.258 111.310 108.800 0.421 0.000 2.714 4 G HA2 0.801 4.768 3.960 0.011 0.000 0.292 4 G HA3 0.801 4.768 3.960 0.011 0.000 0.292 4 G C -1.966 173.118 174.900 0.305 0.000 1.308 4 G CA -0.881 44.489 45.100 0.449 0.000 0.964 4 G HN 0.706 nan 8.290 nan 0.000 0.484 5 I N -0.787 119.804 120.570 0.036 0.000 2.827 5 I HA 0.502 4.678 4.170 0.011 0.000 0.298 5 I C -1.210 174.621 176.117 -0.478 0.000 1.235 5 I CA -0.813 60.263 61.300 -0.374 0.000 1.021 5 I CB 2.469 39.980 38.000 -0.815 0.000 1.259 5 I HN 0.581 nan 8.210 nan 0.000 0.427 6 E N 6.504 126.323 120.200 -0.636 0.000 2.183 6 E HA 0.476 4.833 4.350 0.011 0.000 0.271 6 E C -2.060 174.150 176.600 -0.649 0.000 0.919 6 E CA -0.490 55.624 56.400 -0.476 0.000 0.781 6 E CB 1.525 31.010 29.700 -0.358 0.000 1.140 6 E HN 0.486 nan 8.360 nan 0.000 0.402 7 F N 2.206 122.183 119.950 0.046 0.000 2.551 7 F HA 0.379 4.912 4.527 0.010 0.000 0.316 7 F C -0.357 175.484 175.800 0.068 0.000 1.089 7 F CA -1.152 56.871 58.000 0.038 0.000 0.915 7 F CB 2.066 41.098 39.000 0.053 0.000 1.186 7 F HN 0.137 nan 8.300 nan 0.000 0.456 8 V N 3.356 123.419 119.914 0.248 0.000 2.394 8 V HA 0.264 4.390 4.120 0.011 0.000 0.282 8 V C -2.075 174.096 176.094 0.129 0.000 1.031 8 V CA -1.807 60.587 62.300 0.157 0.000 0.881 8 V CB 1.630 33.505 31.823 0.088 0.000 0.982 8 V HN 0.518 nan 8.190 nan 0.000 0.451 9 P HA 0.020 nan 4.420 nan 0.000 0.277 9 P C 0.912 178.231 177.300 0.032 0.000 1.617 9 P CA 0.346 63.484 63.100 0.063 0.000 0.829 9 P CB -0.255 31.475 31.700 0.050 0.000 1.774 10 S N -3.302 112.416 115.700 0.030 0.000 2.593 10 S HA 0.105 4.582 4.470 0.011 0.000 0.217 10 S C 0.595 175.200 174.600 0.008 0.000 0.966 10 S CA -0.109 58.092 58.200 0.001 0.000 0.914 10 S CB -0.151 63.039 63.200 -0.017 0.000 0.776 10 S HN 0.026 nan 8.310 nan 0.000 0.523 11 D N 2.139 122.553 120.400 0.024 0.000 2.350 11 D HA 0.546 5.192 4.640 0.011 0.000 0.238 11 D C -2.909 173.386 176.300 -0.007 0.000 0.989 11 D CA -1.944 52.063 54.000 0.013 0.000 0.921 11 D CB 1.437 42.260 40.800 0.038 0.000 1.297 11 D HN -0.012 nan 8.370 nan 0.000 0.490 12 P HA 0.109 nan 4.420 nan 0.000 0.269 12 P C 0.092 177.363 177.300 -0.049 0.000 1.215 12 P CA -0.098 62.981 63.100 -0.034 0.000 0.780 12 P CB 0.677 32.351 31.700 -0.044 0.000 0.898 13 A N 2.538 125.336 122.820 -0.037 0.000 1.940 13 A HA -0.197 4.129 4.320 0.011 0.000 0.219 13 A C 1.882 179.420 177.584 -0.076 0.000 1.176 13 A CA 1.563 53.573 52.037 -0.044 0.000 0.631 13 A CB -1.493 17.494 19.000 -0.022 0.000 0.814 13 A HN 0.557 nan 8.150 nan 0.000 0.446 14 L N -0.136 121.042 121.223 -0.074 0.000 2.083 14 L HA -0.126 4.220 4.340 0.011 0.000 0.209 14 L C 2.261 179.049 176.870 -0.137 0.000 1.083 14 L CA 2.535 57.323 54.840 -0.088 0.000 0.752 14 L CB -0.543 41.471 42.059 -0.074 0.000 0.899 14 L HN 0.481 nan 8.230 nan 0.000 0.433 15 K N -0.566 119.732 120.400 -0.170 0.000 2.057 15 K HA -0.127 4.199 4.320 0.011 0.000 0.206 15 K C 2.128 178.457 176.600 -0.451 0.000 1.050 15 K CA 1.579 57.694 56.287 -0.288 0.000 0.935 15 K CB -0.176 32.175 32.500 -0.248 0.000 0.715 15 K HN 0.379 nan 8.250 nan 0.000 0.439 16 I N 1.060 121.439 120.570 -0.318 0.000 2.286 16 I HA -0.251 3.925 4.170 0.011 0.000 0.248 16 I C 2.395 178.285 176.117 -0.378 0.000 1.115 16 I CA 1.058 62.130 61.300 -0.381 0.000 1.392 16 I CB -0.329 37.541 38.000 -0.216 0.000 1.065 16 I HN 0.247 nan 8.210 nan 0.000 0.418 17 A N 0.221 122.909 122.820 -0.221 0.000 1.948 17 A HA -0.303 4.023 4.320 0.011 0.000 0.220 17 A C 2.274 179.771 177.584 -0.145 0.000 1.177 17 A CA 1.769 53.719 52.037 -0.145 0.000 0.636 17 A CB -0.976 17.977 19.000 -0.078 0.000 0.815 17 A HN 0.554 nan 8.150 nan 0.000 0.449 18 Y N -0.786 119.340 120.300 -0.289 0.000 2.200 18 Y HA -0.198 4.359 4.550 0.010 0.000 0.290 18 Y C 2.080 177.873 175.900 -0.180 0.000 1.137 18 Y CA 1.524 59.476 58.100 -0.246 0.000 1.163 18 Y CB -0.575 37.701 38.460 -0.306 0.000 0.988 18 Y HN 0.373 nan 8.280 nan 0.000 0.518 19 Y N -0.118 119.879 120.300 -0.505 0.000 2.224 19 Y HA -0.128 4.428 4.550 0.010 0.000 0.289 19 Y C 2.708 178.343 175.900 -0.442 0.000 1.146 19 Y CA 0.837 58.587 58.100 -0.583 0.000 1.182 19 Y CB -1.426 36.529 38.460 -0.842 0.000 0.983 19 Y HN 0.233 nan 8.280 nan 0.000 0.524 20 A N -0.125 122.543 122.820 -0.253 0.000 1.898 20 A HA -0.183 4.143 4.320 0.011 0.000 0.216 20 A C 2.234 179.765 177.584 -0.088 0.000 1.181 20 A CA 1.842 53.845 52.037 -0.056 0.000 0.620 20 A CB -0.500 18.477 19.000 -0.040 0.000 0.819 20 A HN 0.286 nan 8.150 nan 0.000 0.442 21 K N -0.243 120.069 120.400 -0.146 0.000 2.026 21 K HA -0.102 4.224 4.320 0.011 0.000 0.208 21 K C 1.742 178.259 176.600 -0.137 0.000 1.048 21 K CA 1.491 57.709 56.287 -0.114 0.000 0.929 21 K CB -0.664 31.783 32.500 -0.089 0.000 0.713 21 K HN 0.277 nan 8.250 nan 0.000 0.439 22 L N 0.773 121.831 121.223 -0.275 0.000 2.013 22 L HA -0.186 4.161 4.340 0.011 0.000 0.212 22 L C 1.940 178.763 176.870 -0.080 0.000 1.073 22 L CA 2.078 56.784 54.840 -0.225 0.000 0.753 22 L CB -1.013 40.825 42.059 -0.368 0.000 0.890 22 L HN 0.232 nan 8.230 nan 0.000 0.432 23 S N -0.780 114.858 115.700 -0.103 0.000 2.383 23 S HA -0.261 4.216 4.470 0.011 0.000 0.229 23 S C 1.861 176.526 174.600 0.109 0.000 1.030 23 S CA 1.457 59.596 58.200 -0.102 0.000 1.002 23 S CB -0.390 62.579 63.200 -0.384 0.000 0.829 23 S HN 0.627 nan 8.310 nan 0.000 0.467 24 E N 1.155 121.374 120.200 0.032 0.000 2.077 24 E HA -0.218 4.139 4.350 0.011 0.000 0.193 24 E C 2.025 178.660 176.600 0.058 0.000 0.989 24 E CA 1.116 57.545 56.400 0.048 0.000 0.800 24 E CB -0.102 29.600 29.700 0.003 0.000 0.746 24 E HN 0.592 nan 8.360 nan 0.000 0.452 25 Q N -0.465 119.357 119.800 0.036 0.000 2.224 25 Q HA -0.102 4.244 4.340 0.011 0.000 0.203 25 Q C 1.843 177.874 176.000 0.051 0.000 0.970 25 Q CA 0.733 56.555 55.803 0.033 0.000 0.865 25 Q CB 0.158 28.906 28.738 0.017 0.000 0.922 25 Q HN 0.230 nan 8.270 nan 0.000 0.445 26 Q N -0.677 119.183 119.800 0.101 0.000 2.444 26 Q HA 0.068 4.415 4.340 0.011 0.000 0.206 26 Q C 0.897 176.931 176.000 0.057 0.000 0.948 26 Q CA 0.848 56.718 55.803 0.111 0.000 0.946 26 Q CB 0.907 29.777 28.738 0.220 0.000 1.027 26 Q HN 0.561 nan 8.270 nan 0.000 0.513 27 G N 0.432 109.279 108.800 0.078 0.000 2.141 27 G HA2 -0.248 3.718 3.960 0.011 0.000 0.231 27 G HA3 -0.248 3.718 3.960 0.011 0.000 0.231 27 G C -0.152 174.758 174.900 0.016 0.000 0.984 27 G CA -0.372 44.732 45.100 0.006 0.000 0.660 27 G HN 0.244 nan 8.290 nan 0.000 0.525 28 F N 1.096 121.040 119.950 -0.010 0.000 2.450 28 F HA 0.373 4.907 4.527 0.011 0.000 0.339 28 F C 1.563 177.379 175.800 0.027 0.000 1.146 28 F CA 0.288 58.309 58.000 0.036 0.000 1.267 28 F CB 0.638 39.646 39.000 0.014 0.000 1.178 28 F HN 0.002 nan 8.300 nan 0.000 0.585 29 D N -0.701 119.852 120.400 0.256 0.000 2.324 29 D HA -0.003 4.643 4.640 0.011 0.000 0.212 29 D C 0.251 176.458 176.300 -0.154 0.000 0.984 29 D CA 1.020 55.068 54.000 0.081 0.000 0.885 29 D CB 0.298 41.206 40.800 0.179 0.000 0.996 29 D HN 0.396 nan 8.370 nan 0.000 0.505 30 H N -0.302 118.773 119.070 0.010 0.000 2.806 30 H HA 0.380 4.942 4.556 0.011 0.000 0.367 30 H C -0.916 174.245 175.328 -0.279 0.000 1.136 30 H CA -0.689 55.202 56.048 -0.261 0.000 1.178 30 H CB 3.135 32.632 29.762 -0.443 0.000 1.718 30 H HN -0.176 nan 8.280 nan 0.000 0.540 31 V N 1.406 121.147 119.914 -0.289 0.000 2.604 31 V HA 0.571 4.698 4.120 0.011 0.000 0.305 31 V C -1.731 174.200 176.094 -0.270 0.000 1.043 31 V CA -0.604 61.591 62.300 -0.176 0.000 0.888 31 V CB 1.726 33.567 31.823 0.030 0.000 0.995 31 V HN 0.636 nan 8.190 nan 0.000 0.429 32 W N 4.989 126.296 121.300 0.012 0.000 2.702 32 W HA 0.790 5.456 4.660 0.010 0.000 0.331 32 W C -0.620 175.949 176.519 0.084 0.000 1.049 32 W CA -0.799 56.588 57.345 0.070 0.000 1.230 32 W CB 2.045 31.600 29.460 0.158 0.000 1.408 32 W HN 0.401 nan 8.180 nan 0.000 0.492 33 I N 2.965 123.738 120.570 0.338 0.000 2.406 33 I HA 0.231 4.407 4.170 0.011 0.000 0.290 33 I C 0.665 176.892 176.117 0.182 0.000 0.999 33 I CA -0.866 60.573 61.300 0.231 0.000 1.124 33 I CB 1.176 39.265 38.000 0.148 0.000 1.289 33 I HN 0.445 nan 8.210 nan 0.000 0.441 34 T N 1.283 115.945 114.554 0.180 0.000 2.860 34 T HA 0.259 4.616 4.350 0.011 0.000 0.299 34 T C -0.247 174.478 174.700 0.041 0.000 1.045 34 T CA -0.537 61.647 62.100 0.140 0.000 1.071 34 T CB 1.592 70.613 68.868 0.255 0.000 0.985 34 T HN 0.507 nan 8.240 nan 0.000 0.537 35 D N 0.638 120.950 120.400 -0.147 0.000 2.469 35 D HA 0.327 4.974 4.640 0.011 0.000 0.251 35 D C -1.489 174.508 176.300 -0.504 0.000 1.173 35 D CA -0.448 53.425 54.000 -0.212 0.000 0.882 35 D CB 0.460 41.161 40.800 -0.165 0.000 1.129 35 D HN 0.760 nan 8.370 nan 0.000 0.549 36 H N 1.952 121.027 119.070 0.008 0.000 2.947 36 H HA 0.124 4.687 4.556 0.011 0.000 0.354 36 H C 0.255 175.549 175.328 -0.056 0.000 1.085 36 H CA -0.854 55.191 56.048 -0.005 0.000 1.253 36 H CB 1.106 30.813 29.762 -0.091 0.000 1.757 36 H HN 0.332 nan 8.280 nan 0.000 0.523 37 Y N 2.337 122.724 120.300 0.146 0.000 2.241 37 Y HA -0.268 4.286 4.550 0.007 0.000 0.286 37 Y C 1.401 177.354 175.900 0.089 0.000 1.166 37 Y CA 1.900 60.061 58.100 0.101 0.000 1.203 37 Y CB -0.609 37.904 38.460 0.090 0.000 0.977 37 Y HN 0.692 nan 8.280 nan 0.000 0.529 38 N N -0.486 117.549 118.700 -1.109 0.000 2.457 38 N HA -0.083 4.664 4.740 0.011 0.000 0.180 38 N C 0.148 175.503 175.510 -0.258 0.000 1.050 38 N CA 0.573 53.193 53.050 -0.718 0.000 0.906 38 N CB -0.141 37.894 38.487 -0.755 0.000 0.968 38 N HN 0.269 nan 8.380 nan 0.000 0.445 39 N N 0.366 118.975 118.700 -0.152 0.000 2.643 39 N HA 0.280 5.027 4.740 0.011 0.000 0.305 39 N C -0.441 175.059 175.510 -0.017 0.000 1.283 39 N CA -0.639 52.376 53.050 -0.058 0.000 0.946 39 N CB 0.578 39.054 38.487 -0.018 0.000 1.149 39 N HN -0.006 nan 8.380 nan 0.000 0.600 40 R N 0.445 120.946 120.500 0.002 0.000 2.679 40 R HA 0.003 4.349 4.340 0.011 0.000 0.268 40 R C -0.277 176.035 176.300 0.021 0.000 1.044 40 R CA -0.081 56.028 56.100 0.015 0.000 1.105 40 R CB -0.083 30.226 30.300 0.014 0.000 0.989 40 R HN 0.541 nan 8.270 nan 0.000 0.447 41 D N 0.905 121.324 120.400 0.032 0.000 2.583 41 D HA -0.114 4.532 4.640 0.011 0.000 0.232 41 D C 0.946 177.238 176.300 -0.013 0.000 1.128 41 D CA 0.336 54.357 54.000 0.035 0.000 0.859 41 D CB 0.838 41.683 40.800 0.074 0.000 1.169 41 D HN 0.207 nan 8.370 nan 0.000 0.481 42 V N 4.428 124.279 119.914 -0.106 0.000 2.626 42 V HA -0.221 3.905 4.120 0.011 0.000 0.252 42 V C 0.942 176.869 176.094 -0.277 0.000 1.067 42 V CA 1.613 63.777 62.300 -0.226 0.000 1.081 42 V CB -0.687 30.903 31.823 -0.388 0.000 0.686 42 V HN 0.678 nan 8.190 nan 0.000 0.468 43 Y N 0.609 120.943 120.300 0.057 0.000 2.347 43 Y HA -0.011 4.546 4.550 0.011 0.000 0.294 43 Y C 2.856 178.776 175.900 0.034 0.000 1.117 43 Y CA 1.157 59.285 58.100 0.047 0.000 1.184 43 Y CB -0.791 37.695 38.460 0.044 0.000 1.047 43 Y HN 0.445 nan 8.280 nan 0.000 0.546 44 S N -1.342 114.451 115.700 0.154 0.000 2.383 44 S HA -0.165 4.312 4.470 0.011 0.000 0.227 44 S C 1.909 176.546 174.600 0.061 0.000 1.026 44 S CA 1.639 59.895 58.200 0.093 0.000 0.981 44 S CB -1.058 62.182 63.200 0.066 0.000 0.818 44 S HN 0.375 nan 8.310 nan 0.000 0.472 45 T N 3.141 117.722 114.554 0.046 0.000 2.708 45 T HA 0.113 4.469 4.350 0.011 0.000 0.266 45 T C 1.736 176.458 174.700 0.036 0.000 1.037 45 T CA 1.452 63.569 62.100 0.028 0.000 1.146 45 T CB -0.581 68.300 68.868 0.021 0.000 0.865 45 T HN 0.295 nan 8.240 nan 0.000 0.435 46 L N 0.822 122.076 121.223 0.052 0.000 2.131 46 L HA -0.129 4.217 4.340 0.011 0.000 0.210 46 L C 2.861 179.770 176.870 0.065 0.000 1.092 46 L CA 1.092 55.971 54.840 0.066 0.000 0.759 46 L CB -0.995 41.126 42.059 0.103 0.000 0.903 46 L HN 0.321 nan 8.230 nan 0.000 0.435 47 T N -0.658 113.942 114.554 0.076 0.000 2.674 47 T HA -0.202 4.154 4.350 0.011 0.000 0.265 47 T C 1.923 176.638 174.700 0.025 0.000 1.039 47 T CA 1.654 63.785 62.100 0.052 0.000 1.150 47 T CB -0.390 68.509 68.868 0.051 0.000 0.864 47 T HN 0.322 nan 8.240 nan 0.000 0.427 48 V N 1.439 121.363 119.914 0.017 0.000 2.515 48 V HA -0.051 4.076 4.120 0.011 0.000 0.250 48 V C 2.117 178.207 176.094 -0.008 0.000 1.058 48 V CA 1.402 63.702 62.300 -0.001 0.000 1.064 48 V CB -0.841 30.976 31.823 -0.010 0.000 0.675 48 V HN 0.480 nan 8.190 nan 0.000 0.461 49 L N 0.424 121.645 121.223 -0.003 0.000 2.027 49 L HA -0.062 4.285 4.340 0.011 0.000 0.206 49 L C 3.039 179.904 176.870 -0.008 0.000 1.074 49 L CA 1.856 56.690 54.840 -0.011 0.000 0.745 49 L CB -1.178 40.882 42.059 0.003 0.000 0.898 49 L HN 0.481 nan 8.230 nan 0.000 0.433 50 A N 0.245 123.067 122.820 0.003 0.000 1.940 50 A HA -0.173 4.153 4.320 0.011 0.000 0.219 50 A C 2.216 179.798 177.584 -0.003 0.000 1.176 50 A CA 1.407 53.445 52.037 0.001 0.000 0.631 50 A CB -0.651 18.357 19.000 0.014 0.000 0.814 50 A HN 0.390 nan 8.150 nan 0.000 0.446 51 L N -0.473 120.749 121.223 -0.002 0.000 2.217 51 L HA -0.080 4.267 4.340 0.011 0.000 0.211 51 L C 1.244 178.109 176.870 -0.008 0.000 1.107 51 L CA 0.772 55.609 54.840 -0.005 0.000 0.783 51 L CB -0.356 41.700 42.059 -0.005 0.000 0.919 51 L HN 0.403 nan 8.230 nan 0.000 0.442 52 N N -0.349 118.344 118.700 -0.011 0.000 2.235 52 N HA 0.061 4.808 4.740 0.011 0.000 0.209 52 N C 0.308 175.810 175.510 -0.014 0.000 1.122 52 N CA 0.303 53.346 53.050 -0.012 0.000 0.845 52 N CB 0.721 39.198 38.487 -0.016 0.000 1.004 52 N HN 0.372 nan 8.380 nan 0.000 0.499 53 T N -2.878 111.666 114.554 -0.015 0.000 2.831 53 T HA 0.488 4.844 4.350 0.011 0.000 0.287 53 T C 0.346 175.037 174.700 -0.015 0.000 1.070 53 T CA -0.629 61.460 62.100 -0.018 0.000 1.010 53 T CB 1.816 70.668 68.868 -0.026 0.000 1.264 53 T HN -0.124 nan 8.240 nan 0.000 0.532 54 N N -0.933 117.757 118.700 -0.016 0.000 2.249 54 N HA 0.151 4.897 4.740 0.011 0.000 0.239 54 N C 1.308 176.807 175.510 -0.018 0.000 1.185 54 N CA 0.304 53.346 53.050 -0.013 0.000 0.825 54 N CB 0.863 39.345 38.487 -0.008 0.000 1.372 54 N HN 0.653 nan 8.380 nan 0.000 0.472 55 S N -0.468 115.218 115.700 -0.023 0.000 2.663 55 S HA 0.301 4.777 4.470 0.011 0.000 0.247 55 S C 0.424 174.991 174.600 -0.055 0.000 1.074 55 S CA -0.537 57.645 58.200 -0.030 0.000 0.955 55 S CB 0.300 63.489 63.200 -0.019 0.000 0.901 55 S HN 0.181 nan 8.310 nan 0.000 0.505 56 I N 3.120 123.656 120.570 -0.057 0.000 2.752 56 I HA 0.141 4.317 4.170 0.011 0.000 0.287 56 I C -0.197 175.825 176.117 -0.158 0.000 1.188 56 I CA -0.223 61.020 61.300 -0.095 0.000 1.427 56 I CB 0.653 38.618 38.000 -0.059 0.000 1.365 56 I HN 0.143 nan 8.210 nan 0.000 0.585 57 K N 8.062 128.288 120.400 -0.291 0.000 2.237 57 K HA 0.444 4.770 4.320 0.011 0.000 0.270 57 K C -0.538 175.861 176.600 -0.337 0.000 1.015 57 K CA -0.292 55.779 56.287 -0.360 0.000 0.949 57 K CB 1.075 33.188 32.500 -0.644 0.000 0.976 57 K HN 0.543 nan 8.250 nan 0.000 0.472 58 I N -2.597 117.828 120.570 -0.242 0.000 2.969 58 I HA 0.842 5.019 4.170 0.011 0.000 0.307 58 I C -0.281 175.728 176.117 -0.180 0.000 1.149 58 I CA -0.865 60.309 61.300 -0.210 0.000 1.008 58 I CB 2.593 40.539 38.000 -0.089 0.000 1.232 58 I HN 0.682 nan 8.210 nan 0.000 0.435 59 G N 2.581 111.295 108.800 -0.144 0.000 2.338 59 G HA2 0.432 4.399 3.960 0.011 0.000 0.295 59 G HA3 0.432 4.399 3.960 0.011 0.000 0.295 59 G C -3.472 171.526 174.900 0.164 0.000 1.461 59 G CA -0.794 44.309 45.100 0.006 0.000 0.817 59 G HN 0.516 nan 8.290 nan 0.000 0.556 60 P HA 0.409 nan 4.420 nan 0.000 0.275 60 P C 0.134 177.630 177.300 0.327 0.000 1.227 60 P CA 0.089 63.293 63.100 0.173 0.000 0.781 60 P CB 1.582 33.304 31.700 0.035 0.000 0.906 61 G N 1.968 110.918 108.800 0.250 0.000 3.598 61 G HA2 0.515 4.482 3.960 0.011 0.000 0.320 61 G HA3 0.515 4.482 3.960 0.011 0.000 0.320 61 G C -0.663 174.182 174.900 -0.091 0.000 1.560 61 G CA -0.459 44.674 45.100 0.055 0.000 0.904 61 G HN 0.476 nan 8.290 nan 0.000 0.489 62 V N -1.306 118.528 119.914 -0.133 0.000 3.040 62 V HA 0.897 5.023 4.120 0.011 0.000 0.312 62 V C 0.094 176.165 176.094 -0.039 0.000 1.115 62 V CA -0.657 61.598 62.300 -0.075 0.000 0.998 62 V CB 1.378 33.130 31.823 -0.118 0.000 1.042 62 V HN 0.368 nan 8.190 nan 0.000 0.433 63 T N 1.635 116.206 114.554 0.028 0.000 2.891 63 T HA 0.647 5.004 4.350 0.011 0.000 0.294 63 T C -0.146 174.623 174.700 0.116 0.000 1.065 63 T CA 0.328 62.458 62.100 0.051 0.000 0.936 63 T CB 0.950 69.873 68.868 0.093 0.000 1.415 63 T HN 1.311 nan 8.240 nan 0.000 0.572 64 N N -1.726 117.087 118.700 0.188 0.000 3.204 64 N HA 0.385 5.131 4.740 0.011 0.000 0.285 64 N C -0.324 175.340 175.510 0.258 0.000 1.536 64 N CA -0.750 52.466 53.050 0.277 0.000 0.832 64 N CB 0.920 39.676 38.487 0.448 0.000 1.645 64 N HN 0.267 nan 8.380 nan 0.000 0.586 65 S N -1.526 114.326 115.700 0.252 0.000 2.556 65 S HA 0.167 4.643 4.470 0.011 0.000 0.216 65 S C 0.022 174.549 174.600 -0.121 0.000 0.970 65 S CA -0.078 58.132 58.200 0.017 0.000 0.912 65 S CB -0.535 62.575 63.200 -0.150 0.000 0.790 65 S HN 0.512 nan 8.310 nan 0.000 0.504 66 Y N 1.332 121.711 120.300 0.131 0.000 2.500 66 Y HA 0.059 4.616 4.550 0.012 0.000 0.284 66 Y C 2.856 178.697 175.900 -0.098 0.000 1.118 66 Y CA 0.895 58.976 58.100 -0.032 0.000 1.241 66 Y CB -0.722 37.596 38.460 -0.237 0.000 1.171 66 Y HN 0.329 nan 8.280 nan 0.000 0.540 67 T N -1.342 113.288 114.554 0.126 0.000 3.085 67 T HA 0.166 4.523 4.350 0.011 0.000 0.263 67 T C 0.677 175.428 174.700 0.086 0.000 1.127 67 T CA 0.323 62.465 62.100 0.071 0.000 1.103 67 T CB -0.008 68.943 68.868 0.138 0.000 0.921 67 T HN 0.023 nan 8.240 nan 0.000 0.510 68 R N 1.126 121.688 120.500 0.103 0.000 2.651 68 R HA 0.351 4.698 4.340 0.011 0.000 0.278 68 R C -1.056 175.290 176.300 0.078 0.000 1.010 68 R CA -0.817 55.340 56.100 0.095 0.000 0.896 68 R CB 1.244 31.626 30.300 0.136 0.000 1.211 68 R HN 0.142 nan 8.270 nan 0.000 0.456 69 N N 2.907 121.646 118.700 0.065 0.000 2.458 69 N HA -0.001 4.745 4.740 0.011 0.000 0.258 69 N C -1.807 173.775 175.510 0.119 0.000 1.219 69 N CA -0.892 52.209 53.050 0.084 0.000 0.902 69 N CB 1.224 39.766 38.487 0.092 0.000 1.076 69 N HN 0.244 nan 8.380 nan 0.000 0.455 70 P HA -0.124 nan 4.420 nan 0.000 0.218 70 P C 0.695 178.029 177.300 0.055 0.000 1.146 70 P CA 1.392 64.612 63.100 0.200 0.000 0.813 70 P CB 0.147 32.052 31.700 0.341 0.000 0.778 71 A N -0.665 122.155 122.820 0.000 0.000 1.930 71 A HA -0.156 4.170 4.320 0.011 0.000 0.217 71 A C 2.087 179.446 177.584 -0.374 0.000 1.175 71 A CA 1.237 52.934 52.037 -0.567 0.000 0.627 71 A CB -1.335 17.399 19.000 -0.444 0.000 0.815 71 A HN 0.041 nan 8.150 nan 0.000 0.443 72 I N 0.113 120.598 120.570 -0.142 0.000 2.226 72 I HA -0.166 4.011 4.170 0.011 0.000 0.245 72 I C 2.472 178.515 176.117 -0.124 0.000 1.100 72 I CA 1.899 63.134 61.300 -0.108 0.000 1.374 72 I CB -1.836 36.148 38.000 -0.028 0.000 1.057 72 I HN 0.236 nan 8.210 nan 0.000 0.413 73 T N 1.338 115.862 114.554 -0.050 0.000 2.746 73 T HA -0.113 4.244 4.350 0.011 0.000 0.267 73 T C 2.060 176.723 174.700 -0.062 0.000 1.039 73 T CA 1.524 63.625 62.100 0.003 0.000 1.142 73 T CB -0.232 68.706 68.868 0.117 0.000 0.866 73 T HN 0.450 nan 8.240 nan 0.000 0.444 74 A N 1.042 123.792 122.820 -0.117 0.000 1.877 74 A HA -0.112 4.214 4.320 0.011 0.000 0.216 74 A C 2.574 180.072 177.584 -0.144 0.000 1.186 74 A CA 2.232 54.190 52.037 -0.133 0.000 0.620 74 A CB -1.147 17.691 19.000 -0.270 0.000 0.822 74 A HN 0.476 nan 8.150 nan 0.000 0.443 75 S N -0.397 115.192 115.700 -0.185 0.000 2.368 75 S HA -0.134 4.342 4.470 0.011 0.000 0.225 75 S C 2.208 176.795 174.600 -0.021 0.000 1.030 75 S CA 1.998 60.175 58.200 -0.038 0.000 0.999 75 S CB -0.463 62.706 63.200 -0.050 0.000 0.844 75 S HN 0.577 nan 8.310 nan 0.000 0.459 76 S N 1.266 116.827 115.700 -0.232 0.000 2.355 76 S HA -0.026 4.450 4.470 0.011 0.000 0.222 76 S C 1.754 176.171 174.600 -0.306 0.000 1.031 76 S CA 1.275 59.180 58.200 -0.492 0.000 0.993 76 S CB -0.550 61.879 63.200 -1.286 0.000 0.859 76 S HN 0.527 nan 8.310 nan 0.000 0.453 77 I N 1.995 122.481 120.570 -0.139 0.000 2.394 77 I HA -0.050 4.126 4.170 0.011 0.000 0.251 77 I C 2.222 178.384 176.117 0.075 0.000 1.136 77 I CA 0.629 61.972 61.300 0.071 0.000 1.425 77 I CB -0.647 37.439 38.000 0.143 0.000 1.079 77 I HN 0.219 nan 8.210 nan 0.000 0.425 78 A N -1.083 121.777 122.820 0.065 0.000 1.968 78 A HA -0.122 4.204 4.320 0.011 0.000 0.217 78 A C 2.416 180.167 177.584 0.277 0.000 1.169 78 A CA 1.765 53.877 52.037 0.124 0.000 0.638 78 A CB -0.802 18.181 19.000 -0.028 0.000 0.812 78 A HN 0.433 nan 8.150 nan 0.000 0.446 79 S N -0.194 115.640 115.700 0.224 0.000 2.383 79 S HA -0.046 4.430 4.470 0.011 0.000 0.227 79 S C 1.722 176.363 174.600 0.068 0.000 1.026 79 S CA 1.301 59.563 58.200 0.103 0.000 0.981 79 S CB -0.380 62.801 63.200 -0.031 0.000 0.818 79 S HN 0.555 nan 8.310 nan 0.000 0.472 80 I N 1.455 122.071 120.570 0.077 0.000 2.546 80 I HA -0.111 4.065 4.170 0.011 0.000 0.255 80 I C 2.543 178.705 176.117 0.075 0.000 1.163 80 I CA 0.700 62.050 61.300 0.083 0.000 1.457 80 I CB -0.334 37.743 38.000 0.129 0.000 1.092 80 I HN 0.250 nan 8.210 nan 0.000 0.434 81 A N 0.467 123.341 122.820 0.090 0.000 1.902 81 A HA -0.260 4.067 4.320 0.011 0.000 0.217 81 A C 2.297 179.926 177.584 0.074 0.000 1.181 81 A CA 1.904 53.987 52.037 0.076 0.000 0.623 81 A CB -0.541 18.508 19.000 0.080 0.000 0.818 81 A HN 0.489 nan 8.150 nan 0.000 0.443 82 E N -0.114 120.148 120.200 0.102 0.000 2.028 82 E HA -0.167 4.190 4.350 0.011 0.000 0.191 82 E C 1.876 178.501 176.600 0.041 0.000 0.988 82 E CA 1.331 57.782 56.400 0.084 0.000 0.799 82 E CB -0.259 29.503 29.700 0.103 0.000 0.755 82 E HN 0.626 nan 8.360 nan 0.000 0.447 83 I N 1.211 121.798 120.570 0.029 0.000 2.264 83 I HA -0.254 3.923 4.170 0.011 0.000 0.248 83 I C 2.459 178.585 176.117 0.015 0.000 1.111 83 I CA 1.534 62.842 61.300 0.014 0.000 1.382 83 I CB -0.230 37.776 38.000 0.011 0.000 1.060 83 I HN 0.196 nan 8.210 nan 0.000 0.418 84 S N 0.166 115.878 115.700 0.020 0.000 2.575 84 S HA 0.228 4.704 4.470 0.011 0.000 0.215 84 S C 1.487 176.092 174.600 0.009 0.000 0.966 84 S CA 0.256 58.463 58.200 0.011 0.000 0.911 84 S CB 0.271 63.476 63.200 0.008 0.000 0.780 84 S HN 0.604 nan 8.310 nan 0.000 0.514 85 G N 0.678 109.488 108.800 0.017 0.000 2.225 85 G HA2 0.157 4.124 3.960 0.011 0.000 0.264 85 G HA3 0.157 4.124 3.960 0.011 0.000 0.264 85 G C 0.915 175.824 174.900 0.016 0.000 1.060 85 G CA 0.108 45.218 45.100 0.016 0.000 0.833 85 G HN 1.871 nan 8.290 nan 0.000 0.498 86 G N -1.380 107.434 108.800 0.023 0.000 2.132 86 G HA2 -0.230 3.737 3.960 0.011 0.000 0.228 86 G HA3 -0.230 3.737 3.960 0.011 0.000 0.228 86 G C 0.725 175.631 174.900 0.009 0.000 1.000 86 G CA 0.864 45.978 45.100 0.022 0.000 0.693 86 G HN 1.047 nan 8.290 nan 0.000 0.515 87 R N -0.175 120.323 120.500 -0.003 0.000 2.393 87 R HA 0.519 4.865 4.340 0.011 0.000 0.244 87 R C 1.320 177.596 176.300 -0.039 0.000 0.920 87 R CA 0.503 56.581 56.100 -0.036 0.000 1.076 87 R CB 0.608 30.876 30.300 -0.053 0.000 1.119 87 R HN 0.549 nan 8.270 nan 0.000 0.524 88 A N 1.298 124.120 122.820 0.005 0.000 2.354 88 A HA 0.443 4.769 4.320 0.011 0.000 0.269 88 A C -0.291 177.320 177.584 0.046 0.000 1.109 88 A CA -0.333 51.719 52.037 0.024 0.000 0.800 88 A CB 1.083 20.123 19.000 0.067 0.000 1.045 88 A HN 0.075 nan 8.150 nan 0.000 0.489 89 V N 3.747 123.687 119.914 0.042 0.000 2.841 89 V HA 0.683 4.809 4.120 0.011 0.000 0.310 89 V C -1.469 174.730 176.094 0.175 0.000 1.090 89 V CA -0.828 61.539 62.300 0.112 0.000 0.930 89 V CB 1.777 33.640 31.823 0.068 0.000 1.014 89 V HN 1.030 nan 8.190 nan 0.000 0.425 90 L N 6.212 127.590 121.223 0.258 0.000 2.272 90 L HA 0.912 5.258 4.340 0.011 0.000 0.289 90 L C 0.413 177.484 176.870 0.335 0.000 1.032 90 L CA 0.477 55.483 54.840 0.275 0.000 0.810 90 L CB 1.047 43.242 42.059 0.226 0.000 1.205 90 L HN 0.889 nan 8.230 nan 0.000 0.422 91 G N 5.987 114.982 108.800 0.325 0.000 2.384 91 G HA2 0.546 4.513 3.960 0.011 0.000 0.316 91 G HA3 0.546 4.513 3.960 0.011 0.000 0.316 91 G C -1.539 173.440 174.900 0.131 0.000 1.160 91 G CA -0.405 44.828 45.100 0.221 0.000 0.936 91 G HN 0.665 nan 8.290 nan 0.000 0.455 92 L N 3.019 124.310 121.223 0.113 0.000 2.385 92 L HA 0.872 5.218 4.340 0.011 0.000 0.273 92 L C 0.387 177.300 176.870 0.073 0.000 0.990 92 L CA -0.404 54.499 54.840 0.105 0.000 0.821 92 L CB 2.078 44.216 42.059 0.132 0.000 1.279 92 L HN 0.635 nan 8.230 nan 0.000 0.412 93 G N 2.731 111.579 108.800 0.081 0.000 2.818 93 G HA2 0.539 4.505 3.960 0.011 0.000 0.286 93 G HA3 0.539 4.505 3.960 0.011 0.000 0.286 93 G C -2.560 172.453 174.900 0.189 0.000 1.364 93 G CA -0.816 44.334 45.100 0.082 0.000 0.938 93 G HN 0.441 nan 8.290 nan 0.000 0.490 94 P HA 0.180 nan 4.420 nan 0.000 0.236 94 P C 0.883 178.511 177.300 0.546 0.000 1.177 94 P CA 1.206 64.572 63.100 0.443 0.000 0.773 94 P CB 0.550 32.451 31.700 0.335 0.000 0.878 95 G N 1.646 110.545 108.800 0.166 0.000 2.690 95 G HA2 -0.070 3.896 3.960 0.011 0.000 0.686 95 G HA3 -0.070 3.896 3.960 0.011 0.000 0.686 95 G C -1.306 173.182 174.900 -0.687 0.000 1.277 95 G CA -0.414 44.465 45.100 -0.367 0.000 0.799 95 G HN 0.391 nan 8.290 nan 0.000 0.613 96 D N 0.785 120.654 120.400 -0.885 0.000 2.168 96 D HA 0.335 4.981 4.640 0.011 0.000 0.246 96 D C 1.153 176.790 176.300 -1.104 0.000 1.050 96 D CA -0.663 52.870 54.000 -0.779 0.000 0.857 96 D CB 2.051 42.645 40.800 -0.343 0.000 1.169 96 D HN 0.613 nan 8.370 nan 0.000 0.453 97 K N 1.683 121.392 120.400 -1.151 0.000 2.089 97 K HA -0.264 4.062 4.320 0.011 0.000 0.210 97 K C 1.832 178.201 176.600 -0.385 0.000 1.048 97 K CA 1.725 57.502 56.287 -0.849 0.000 0.926 97 K CB -0.242 31.963 32.500 -0.492 0.000 0.714 97 K HN 0.552 nan 8.250 nan 0.000 0.448 98 A N 0.472 123.134 122.820 -0.264 0.000 1.865 98 A HA -0.175 4.152 4.320 0.011 0.000 0.217 98 A C 2.214 179.770 177.584 -0.047 0.000 1.191 98 A CA 2.377 54.347 52.037 -0.112 0.000 0.623 98 A CB -1.173 17.786 19.000 -0.068 0.000 0.826 98 A HN 0.466 nan 8.150 nan 0.000 0.444 99 T N -0.363 114.159 114.554 -0.054 0.000 2.788 99 T HA -0.102 4.254 4.350 0.011 0.000 0.268 99 T C 1.544 176.380 174.700 0.227 0.000 1.044 99 T CA 1.455 63.638 62.100 0.138 0.000 1.139 99 T CB -0.379 68.598 68.868 0.181 0.000 0.867 99 T HN 0.358 nan 8.240 nan 0.000 0.454 100 F N 1.982 121.825 119.950 -0.178 0.000 2.234 100 F HA 0.010 4.542 4.527 0.009 0.000 0.299 100 F C 2.234 177.937 175.800 -0.162 0.000 1.087 100 F CA -0.064 57.805 58.000 -0.219 0.000 1.340 100 F CB -0.925 37.825 39.000 -0.417 0.000 1.031 100 F HN 0.164 nan 8.300 nan 0.000 0.500 101 D N 0.138 120.567 120.400 0.050 0.000 2.097 101 D HA -0.138 4.508 4.640 0.011 0.000 0.195 101 D C 2.388 178.687 176.300 -0.002 0.000 0.989 101 D CA 1.481 55.487 54.000 0.011 0.000 0.827 101 D CB -0.411 40.387 40.800 -0.002 0.000 0.966 101 D HN 0.201 nan 8.370 nan 0.000 0.456 102 A N 0.770 123.597 122.820 0.012 0.000 1.933 102 A HA -0.133 4.194 4.320 0.011 0.000 0.218 102 A C 2.162 179.672 177.584 -0.123 0.000 1.175 102 A CA 1.212 53.237 52.037 -0.019 0.000 0.628 102 A CB -0.520 18.515 19.000 0.059 0.000 0.814 102 A HN 0.181 nan 8.150 nan 0.000 0.444 103 M N -1.060 118.450 119.600 -0.150 0.000 2.618 103 M HA 0.155 4.642 4.480 0.011 0.000 0.240 103 M C 1.191 177.400 176.300 -0.152 0.000 1.123 103 M CA 0.696 55.855 55.300 -0.234 0.000 1.060 103 M CB 0.079 32.539 32.600 -0.234 0.000 1.535 103 M HN 0.598 nan 8.290 nan 0.000 0.507 104 G N 2.346 111.088 108.800 -0.097 0.000 2.246 104 G HA2 -0.244 3.723 3.960 0.011 0.000 0.273 104 G HA3 -0.244 3.723 3.960 0.011 0.000 0.273 104 G C -0.187 174.661 174.900 -0.086 0.000 1.055 104 G CA -0.131 44.926 45.100 -0.072 0.000 0.851 104 G HN 0.496 nan 8.290 nan 0.000 0.500 105 I N 0.614 121.113 120.570 -0.119 0.000 2.378 105 I HA 0.564 4.740 4.170 0.011 0.000 0.291 105 I C 0.792 176.853 176.117 -0.094 0.000 0.992 105 I CA -0.805 60.384 61.300 -0.184 0.000 1.154 105 I CB 1.926 39.624 38.000 -0.503 0.000 1.315 105 I HN 0.279 nan 8.210 nan 0.000 0.448 106 A N 6.600 129.404 122.820 -0.026 0.000 2.376 106 A HA 0.081 4.408 4.320 0.011 0.000 0.298 106 A C -0.550 177.107 177.584 0.123 0.000 1.271 106 A CA -0.235 51.840 52.037 0.064 0.000 0.926 106 A CB -0.265 18.776 19.000 0.069 0.000 1.141 106 A HN 0.752 nan 8.150 nan 0.000 0.539 107 W N 4.134 125.391 121.300 -0.070 0.000 1.839 107 W HA 0.213 4.882 4.660 0.014 0.000 0.489 107 W C 0.395 176.908 176.519 -0.010 0.000 0.789 107 W CA -0.510 56.755 57.345 -0.134 0.000 1.900 107 W CB -0.158 29.291 29.460 -0.018 0.000 1.773 107 W HN 0.560 nan 8.180 nan 0.000 0.251 108 K N 3.993 124.528 120.400 0.225 0.000 2.262 108 K HA 0.102 4.429 4.320 0.011 0.000 0.282 108 K C 0.526 177.214 176.600 0.147 0.000 1.066 108 K CA -0.402 55.983 56.287 0.163 0.000 0.901 108 K CB 0.290 32.895 32.500 0.175 0.000 1.089 108 K HN 0.206 nan 8.250 nan 0.000 0.476 109 K N 2.876 123.285 120.400 0.014 0.000 3.689 109 K HA -0.170 4.157 4.320 0.011 0.000 0.276 109 K C -2.307 174.296 176.600 0.006 0.000 0.932 109 K CA -0.202 56.076 56.287 -0.015 0.000 0.758 109 K CB -0.790 31.717 32.500 0.012 0.000 1.500 109 K HN 0.508 nan 8.250 nan 0.000 0.448 110 P HA -0.229 nan 4.420 nan 0.000 0.216 110 P C 1.460 178.758 177.300 -0.004 0.000 1.157 110 P CA 0.866 63.925 63.100 -0.068 0.000 0.880 110 P CB 0.176 31.592 31.700 -0.473 0.000 0.791 111 L N -0.536 120.649 121.223 -0.062 0.000 1.970 111 L HA -0.165 4.181 4.340 0.011 0.000 0.212 111 L C 2.425 179.290 176.870 -0.008 0.000 1.071 111 L CA 2.365 57.185 54.840 -0.033 0.000 0.751 111 L CB -1.735 40.294 42.059 -0.051 0.000 0.889 111 L HN -0.108 nan 8.230 nan 0.000 0.432 112 A N -2.087 120.727 122.820 -0.011 0.000 1.902 112 A HA -0.202 4.124 4.320 0.011 0.000 0.217 112 A C 2.265 179.847 177.584 -0.003 0.000 1.181 112 A CA 2.253 54.287 52.037 -0.006 0.000 0.623 112 A CB -1.109 17.886 19.000 -0.008 0.000 0.818 112 A HN 0.498 nan 8.150 nan 0.000 0.443 113 T N 0.004 114.557 114.554 -0.001 0.000 2.652 113 T HA -0.152 4.204 4.350 0.011 0.000 0.267 113 T C 2.026 176.710 174.700 -0.026 0.000 1.039 113 T CA 2.102 64.176 62.100 -0.043 0.000 1.153 113 T CB -0.724 68.087 68.868 -0.095 0.000 0.863 113 T HN 0.556 nan 8.240 nan 0.000 0.428 114 T N 1.517 116.085 114.554 0.023 0.000 2.720 114 T HA -0.108 4.249 4.350 0.011 0.000 0.268 114 T C 1.961 176.685 174.700 0.041 0.000 1.037 114 T CA 1.362 63.493 62.100 0.051 0.000 1.144 114 T CB -0.172 68.742 68.868 0.077 0.000 0.864 114 T HN 0.406 nan 8.240 nan 0.000 0.444 115 K N 0.864 121.280 120.400 0.027 0.000 2.025 115 K HA -0.095 4.232 4.320 0.011 0.000 0.207 115 K C 2.265 178.883 176.600 0.030 0.000 1.049 115 K CA 1.335 57.637 56.287 0.024 0.000 0.933 115 K CB -0.022 32.485 32.500 0.012 0.000 0.714 115 K HN 0.362 nan 8.250 nan 0.000 0.438 116 E N -0.002 120.214 120.200 0.026 0.000 2.077 116 E HA -0.175 4.181 4.350 0.011 0.000 0.193 116 E C 1.937 178.583 176.600 0.076 0.000 0.989 116 E CA 1.059 57.483 56.400 0.038 0.000 0.800 116 E CB -0.101 29.611 29.700 0.020 0.000 0.746 116 E HN 0.428 nan 8.360 nan 0.000 0.452 117 A N 1.053 123.917 122.820 0.072 0.000 1.908 117 A HA -0.194 4.133 4.320 0.011 0.000 0.218 117 A C 2.151 179.811 177.584 0.125 0.000 1.181 117 A CA 1.196 53.303 52.037 0.117 0.000 0.627 117 A CB -0.581 18.463 19.000 0.074 0.000 0.818 117 A HN 0.172 nan 8.150 nan 0.000 0.445 118 I N -0.931 119.693 120.570 0.090 0.000 2.394 118 I HA -0.225 3.951 4.170 0.011 0.000 0.251 118 I C 2.710 178.867 176.117 0.066 0.000 1.136 118 I CA 1.543 62.894 61.300 0.084 0.000 1.425 118 I CB -0.166 37.875 38.000 0.068 0.000 1.079 118 I HN 0.403 nan 8.210 nan 0.000 0.425 119 Q N 1.405 121.236 119.800 0.052 0.000 2.079 119 Q HA -0.114 4.232 4.340 0.011 0.000 0.200 119 Q C 2.173 178.174 176.000 0.001 0.000 0.974 119 Q CA 2.196 58.013 55.803 0.022 0.000 0.840 119 Q CB -0.305 28.442 28.738 0.015 0.000 0.898 119 Q HN 0.451 nan 8.270 nan 0.000 0.430 120 A N 0.254 123.099 122.820 0.041 0.000 1.877 120 A HA -0.133 4.194 4.320 0.011 0.000 0.216 120 A C 2.177 179.760 177.584 -0.001 0.000 1.186 120 A CA 1.554 53.572 52.037 -0.031 0.000 0.620 120 A CB -0.776 18.349 19.000 0.207 0.000 0.822 120 A HN 0.464 nan 8.150 nan 0.000 0.443 121 I N -1.019 119.649 120.570 0.163 0.000 2.226 121 I HA -0.258 3.918 4.170 0.011 0.000 0.245 121 I C 2.771 178.962 176.117 0.124 0.000 1.100 121 I CA 1.298 62.731 61.300 0.222 0.000 1.374 121 I CB -0.326 37.773 38.000 0.166 0.000 1.057 121 I HN 0.275 nan 8.210 nan 0.000 0.413 122 R N 0.599 121.134 120.500 0.059 0.000 2.105 122 R HA -0.183 4.163 4.340 0.011 0.000 0.239 122 R C 1.835 178.124 176.300 -0.018 0.000 1.135 122 R CA 1.695 57.811 56.100 0.026 0.000 0.967 122 R CB -0.341 29.968 30.300 0.015 0.000 0.861 122 R HN 0.382 nan 8.270 nan 0.000 0.442 123 D N -0.204 120.144 120.400 -0.086 0.000 2.144 123 D HA -0.119 4.527 4.640 0.011 0.000 0.200 123 D C 1.676 177.862 176.300 -0.190 0.000 0.978 123 D CA 1.076 54.972 54.000 -0.172 0.000 0.833 123 D CB -0.256 40.379 40.800 -0.275 0.000 0.961 123 D HN 0.140 nan 8.370 nan 0.000 0.470 124 F N 0.889 120.756 119.950 -0.138 0.000 2.051 124 F HA -0.097 4.437 4.527 0.011 0.000 0.296 124 F C 2.462 178.164 175.800 -0.164 0.000 1.122 124 F CA 0.656 58.551 58.000 -0.175 0.000 1.201 124 F CB -0.271 38.607 39.000 -0.205 0.000 0.978 124 F HN -0.117 nan 8.300 nan 0.000 0.472 125 I N -1.034 119.583 120.570 0.079 0.000 2.335 125 I HA -0.322 3.855 4.170 0.011 0.000 0.251 125 I C 2.374 178.469 176.117 -0.037 0.000 1.129 125 I CA 1.213 62.506 61.300 -0.013 0.000 1.402 125 I CB -0.436 37.573 38.000 0.015 0.000 1.069 125 I HN 0.066 nan 8.210 nan 0.000 0.424 126 S N -0.233 115.449 115.700 -0.030 0.000 2.561 126 S HA 0.068 4.545 4.470 0.011 0.000 0.225 126 S C 1.510 176.079 174.600 -0.052 0.000 0.977 126 S CA 0.849 59.025 58.200 -0.040 0.000 0.926 126 S CB -0.200 62.975 63.200 -0.042 0.000 0.769 126 S HN 0.716 nan 8.310 nan 0.000 0.533 127 G N 0.936 109.700 108.800 -0.060 0.000 2.175 127 G HA2 -0.227 3.739 3.960 0.011 0.000 0.244 127 G HA3 -0.227 3.739 3.960 0.011 0.000 0.244 127 G C -0.050 174.813 174.900 -0.061 0.000 0.982 127 G CA 0.138 45.202 45.100 -0.060 0.000 0.641 127 G HN 0.531 nan 8.290 nan 0.000 0.527 128 K N 0.137 120.483 120.400 -0.089 0.000 2.168 128 K HA 0.468 4.795 4.320 0.011 0.000 0.258 128 K C 0.385 176.902 176.600 -0.139 0.000 1.010 128 K CA -0.399 55.822 56.287 -0.110 0.000 0.929 128 K CB 0.835 33.252 32.500 -0.137 0.000 0.998 128 K HN 0.153 nan 8.250 nan 0.000 0.479 129 K N 1.579 121.912 120.400 -0.112 0.000 2.276 129 K HA 0.133 4.459 4.320 0.011 0.000 0.285 129 K C -1.020 175.473 176.600 -0.177 0.000 1.062 129 K CA -0.380 55.844 56.287 -0.104 0.000 0.918 129 K CB 0.670 33.141 32.500 -0.049 0.000 1.055 129 K HN 0.262 nan 8.250 nan 0.000 0.477 130 V N 3.762 123.498 119.914 -0.296 0.000 2.432 130 V HA 0.296 4.422 4.120 0.011 0.000 0.275 130 V C -0.420 175.607 176.094 -0.112 0.000 1.043 130 V CA -0.481 61.600 62.300 -0.364 0.000 0.925 130 V CB 1.416 32.670 31.823 -0.948 0.000 0.985 130 V HN 0.809 nan 8.190 nan 0.000 0.466 131 S N 6.241 121.913 115.700 -0.046 0.000 2.733 131 S HA 0.759 5.235 4.470 0.011 0.000 0.294 131 S C -0.612 174.017 174.600 0.048 0.000 1.149 131 S CA -0.569 57.654 58.200 0.038 0.000 1.034 131 S CB 1.144 64.351 63.200 0.012 0.000 1.015 131 S HN 0.671 nan 8.310 nan 0.000 0.486 132 M N 2.084 121.741 119.600 0.095 0.000 2.531 132 M HA 0.417 4.903 4.480 0.011 0.000 0.286 132 M C -1.486 174.826 176.300 0.019 0.000 1.232 132 M CA -0.542 54.796 55.300 0.062 0.000 0.877 132 M CB 2.570 35.239 32.600 0.115 0.000 1.726 132 M HN 0.536 nan 8.290 nan 0.000 0.463 133 D N 1.074 121.474 120.400 0.000 0.000 2.945 133 D HA 0.372 5.019 4.640 0.011 0.000 0.340 133 D C -0.024 176.263 176.300 -0.020 0.000 1.240 133 D CA -0.036 53.953 54.000 -0.019 0.000 0.749 133 D CB 0.722 41.514 40.800 -0.012 0.000 1.217 133 D HN 0.711 nan 8.370 nan 0.000 0.514 134 G N 0.151 108.936 108.800 -0.025 0.000 2.588 134 G HA2 0.141 4.107 3.960 0.011 0.000 0.278 134 G HA3 0.141 4.107 3.960 0.011 0.000 0.278 134 G C 0.887 175.771 174.900 -0.028 0.000 1.307 134 G CA -0.465 44.623 45.100 -0.021 0.000 1.016 134 G HN 0.442 nan 8.290 nan 0.000 0.503 135 E N -1.289 118.899 120.200 -0.021 0.000 2.482 135 E HA -0.003 4.354 4.350 0.011 0.000 0.196 135 E C 0.989 177.575 176.600 -0.023 0.000 1.047 135 E CA 0.596 56.985 56.400 -0.019 0.000 0.869 135 E CB 0.033 29.726 29.700 -0.012 0.000 0.836 135 E HN 0.307 nan 8.360 nan 0.000 0.520 136 M N -0.020 119.558 119.600 -0.036 0.000 2.060 136 M HA 0.347 4.833 4.480 0.011 0.000 0.273 136 M C 0.205 176.453 176.300 -0.087 0.000 1.139 136 M CA 0.177 55.448 55.300 -0.048 0.000 1.091 136 M CB 1.028 33.603 32.600 -0.041 0.000 1.860 136 M HN -0.013 nan 8.290 nan 0.000 0.638 137 I N 1.783 122.297 120.570 -0.093 0.000 2.465 137 I HA 0.340 4.516 4.170 0.011 0.000 0.291 137 I C -0.389 175.607 176.117 -0.200 0.000 1.014 137 I CA -0.559 60.647 61.300 -0.157 0.000 1.093 137 I CB 2.172 40.129 38.000 -0.073 0.000 1.267 137 I HN 0.042 nan 8.210 nan 0.000 0.431 138 K N 6.114 126.280 120.400 -0.390 0.000 2.464 138 K HA 0.699 5.025 4.320 0.011 0.000 0.253 138 K C -2.067 174.144 176.600 -0.648 0.000 0.933 138 K CA -0.534 55.549 56.287 -0.341 0.000 0.801 138 K CB 2.164 34.553 32.500 -0.184 0.000 1.271 138 K HN 0.392 nan 8.250 nan 0.000 0.430 139 F N 0.732 120.695 119.950 0.021 0.000 2.601 139 F HA 0.596 5.129 4.527 0.011 0.000 0.309 139 F C -0.743 175.067 175.800 0.015 0.000 1.089 139 F CA -0.930 57.095 58.000 0.040 0.000 0.940 139 F CB 2.899 41.931 39.000 0.053 0.000 1.273 139 F HN 0.725 nan 8.300 nan 0.000 0.450 140 A N 1.718 124.675 122.820 0.228 0.000 2.842 140 A HA 0.579 4.905 4.320 0.011 0.000 0.339 140 A C 0.494 178.144 177.584 0.110 0.000 1.177 140 A CA -0.011 52.099 52.037 0.122 0.000 0.797 140 A CB -0.067 18.979 19.000 0.075 0.000 1.094 140 A HN 1.596 nan 8.150 nan 0.000 0.474 141 G N 0.417 109.268 108.800 0.085 0.000 2.143 141 G HA2 0.145 4.111 3.960 0.011 0.000 0.248 141 G HA3 0.145 4.111 3.960 0.011 0.000 0.248 141 G C 0.583 175.528 174.900 0.075 0.000 0.991 141 G CA 0.283 45.416 45.100 0.055 0.000 0.689 141 G HN 2.062 nan 8.290 nan 0.000 0.522 142 A N -0.320 122.573 122.820 0.122 0.000 2.407 142 A HA 0.715 5.042 4.320 0.011 0.000 0.248 142 A C 0.513 178.204 177.584 0.179 0.000 1.082 142 A CA 1.109 53.259 52.037 0.188 0.000 0.785 142 A CB 0.672 19.864 19.000 0.321 0.000 1.020 142 A HN 1.086 nan 8.150 nan 0.000 0.489 143 K N 2.165 122.695 120.400 0.217 0.000 2.569 143 K HA 0.417 4.744 4.320 0.011 0.000 0.259 143 K C -1.439 175.237 176.600 0.126 0.000 0.932 143 K CA -0.625 55.769 56.287 0.178 0.000 0.833 143 K CB 0.963 33.501 32.500 0.063 0.000 1.340 143 K HN 0.691 nan 8.250 nan 0.000 0.429 144 L N 2.550 123.834 121.223 0.103 0.000 2.461 144 L HA 0.248 4.594 4.340 0.011 0.000 0.272 144 L C 1.016 177.884 176.870 -0.002 0.000 1.197 144 L CA 0.040 54.859 54.840 -0.035 0.000 0.836 144 L CB 1.024 42.934 42.059 -0.250 0.000 1.105 144 L HN 0.906 nan 8.230 nan 0.000 0.477 145 A N 3.443 126.323 122.820 0.100 0.000 2.500 145 A HA 0.357 4.684 4.320 0.011 0.000 0.267 145 A C -0.107 177.618 177.584 0.235 0.000 1.290 145 A CA -0.232 51.889 52.037 0.140 0.000 0.928 145 A CB -0.217 18.866 19.000 0.138 0.000 1.066 145 A HN 0.614 nan 8.150 nan 0.000 0.516 146 F N -2.918 117.029 119.950 -0.004 0.000 2.645 146 F HA 0.680 5.213 4.527 0.011 0.000 0.310 146 F C -0.654 175.146 175.800 0.000 0.000 1.102 146 F CA -1.366 56.630 58.000 -0.005 0.000 0.952 146 F CB 1.059 40.050 39.000 -0.013 0.000 1.326 146 F HN -0.248 nan 8.300 nan 0.000 0.456 147 K N 1.196 121.602 120.400 0.011 0.000 2.205 147 K HA 0.606 4.933 4.320 0.011 0.000 0.279 147 K C 0.305 176.841 176.600 -0.107 0.000 1.027 147 K CA -0.080 56.154 56.287 -0.089 0.000 0.932 147 K CB 1.779 34.279 32.500 -0.001 0.000 1.032 147 K HN 0.834 nan 8.250 nan 0.000 0.466 148 A N 2.882 125.602 122.820 -0.166 0.000 2.044 148 A HA 0.262 4.589 4.320 0.011 0.000 0.213 148 A C 0.994 178.568 177.584 -0.017 0.000 1.169 148 A CA 0.967 52.940 52.037 -0.107 0.000 0.724 148 A CB -0.465 18.447 19.000 -0.147 0.000 0.840 148 A HN 0.997 nan 8.150 nan 0.000 0.463 149 G N -0.327 108.465 108.800 -0.013 0.000 2.645 149 G HA2 -0.211 3.756 3.960 0.011 0.000 0.239 149 G HA3 -0.211 3.756 3.960 0.011 0.000 0.239 149 G C -0.445 174.462 174.900 0.012 0.000 1.331 149 G CA -0.112 44.993 45.100 0.009 0.000 0.890 149 G HN 0.505 nan 8.290 nan 0.000 0.572 150 N N 0.184 118.899 118.700 0.024 0.000 2.438 150 N HA 0.574 5.320 4.740 0.011 0.000 0.282 150 N C -0.343 175.199 175.510 0.053 0.000 1.037 150 N CA -0.171 52.900 53.050 0.035 0.000 0.942 150 N CB 0.855 39.363 38.487 0.036 0.000 1.136 150 N HN 0.474 nan 8.380 nan 0.000 0.481 151 I N 4.174 124.783 120.570 0.065 0.000 2.448 151 I HA 0.284 4.461 4.170 0.011 0.000 0.281 151 I C -2.237 173.957 176.117 0.128 0.000 1.027 151 I CA -1.890 59.466 61.300 0.094 0.000 1.111 151 I CB 1.964 40.017 38.000 0.088 0.000 1.236 151 I HN 0.189 nan 8.210 nan 0.000 0.452 152 P HA 0.271 nan 4.420 nan 0.000 0.269 152 P C -0.692 176.785 177.300 0.294 0.000 1.209 152 P CA 0.020 63.255 63.100 0.225 0.000 0.776 152 P CB 0.760 32.655 31.700 0.325 0.000 0.876 153 I N 2.541 123.262 120.570 0.251 0.000 2.418 153 I HA 0.297 4.473 4.170 0.011 0.000 0.287 153 I C -0.697 175.582 176.117 0.270 0.000 1.008 153 I CA -0.769 60.693 61.300 0.270 0.000 1.104 153 I CB 1.116 39.212 38.000 0.158 0.000 1.264 153 I HN 0.258 nan 8.210 nan 0.000 0.438 154 Y N 5.709 126.087 120.300 0.130 0.000 2.360 154 Y HA 0.522 5.078 4.550 0.011 0.000 0.337 154 Y C 0.195 176.101 175.900 0.010 0.000 1.039 154 Y CA -0.651 57.489 58.100 0.068 0.000 1.109 154 Y CB 1.902 40.403 38.460 0.068 0.000 1.201 154 Y HN 0.417 nan 8.280 nan 0.000 0.458 155 M N 1.875 121.535 119.600 0.101 0.000 2.363 155 M HA 0.492 4.979 4.480 0.011 0.000 0.343 155 M C 0.354 176.645 176.300 -0.015 0.000 1.165 155 M CA -0.585 54.741 55.300 0.043 0.000 1.046 155 M CB 1.370 33.984 32.600 0.023 0.000 1.648 155 M HN 0.888 nan 8.290 nan 0.000 0.452 156 G N 1.809 110.583 108.800 -0.044 0.000 2.338 156 G HA2 0.720 4.686 3.960 0.011 0.000 0.298 156 G HA3 0.720 4.686 3.960 0.011 0.000 0.298 156 G C -1.327 173.543 174.900 -0.050 0.000 1.140 156 G CA -0.375 44.659 45.100 -0.110 0.000 0.860 156 G HN 0.841 nan 8.290 nan 0.000 0.470 157 A N 2.306 125.094 122.820 -0.054 0.000 2.547 157 A HA 0.709 5.035 4.320 0.011 0.000 0.297 157 A C -0.009 177.554 177.584 -0.035 0.000 1.056 157 A CA -0.533 51.487 52.037 -0.028 0.000 0.688 157 A CB 1.860 20.847 19.000 -0.022 0.000 1.282 157 A HN 0.494 nan 8.150 nan 0.000 0.400 158 Q N 0.642 120.429 119.800 -0.021 0.000 2.599 158 Q HA 0.190 4.536 4.340 0.011 0.000 0.229 158 Q C 1.167 177.153 176.000 -0.023 0.000 0.800 158 Q CA 0.923 56.712 55.803 -0.023 0.000 0.937 158 Q CB 0.006 28.745 28.738 0.003 0.000 1.285 158 Q HN 0.993 nan 8.270 nan 0.000 0.600 159 G N 3.096 111.889 108.800 -0.012 0.000 2.544 159 G HA2 0.181 4.147 3.960 0.011 0.000 0.242 159 G HA3 0.181 4.147 3.960 0.011 0.000 0.242 159 G C -1.593 173.292 174.900 -0.025 0.000 1.247 159 G CA -0.656 44.434 45.100 -0.017 0.000 0.840 159 G HN -0.008 nan 8.290 nan 0.000 0.578 160 P HA -0.146 nan 4.420 nan 0.000 0.216 160 P C 1.351 178.636 177.300 -0.024 0.000 1.150 160 P CA 1.344 64.429 63.100 -0.025 0.000 0.837 160 P CB 0.307 31.994 31.700 -0.022 0.000 0.786 161 K N -1.151 119.233 120.400 -0.027 0.000 2.025 161 K HA -0.010 4.316 4.320 0.011 0.000 0.207 161 K C 2.457 179.042 176.600 -0.026 0.000 1.049 161 K CA 1.133 57.403 56.287 -0.028 0.000 0.933 161 K CB -0.373 32.106 32.500 -0.035 0.000 0.714 161 K HN 0.034 nan 8.250 nan 0.000 0.438 162 M N 0.898 120.481 119.600 -0.027 0.000 2.108 162 M HA -0.151 4.335 4.480 0.011 0.000 0.261 162 M C 2.219 178.509 176.300 -0.017 0.000 1.066 162 M CA 1.533 56.821 55.300 -0.020 0.000 1.107 162 M CB -0.782 31.808 32.600 -0.015 0.000 1.356 162 M HN 0.163 nan 8.290 nan 0.000 0.406 163 L N -0.530 120.681 121.223 -0.021 0.000 2.042 163 L HA -0.241 4.106 4.340 0.011 0.000 0.210 163 L C 2.455 179.315 176.870 -0.017 0.000 1.076 163 L CA 1.417 56.245 54.840 -0.021 0.000 0.749 163 L CB -0.596 41.447 42.059 -0.027 0.000 0.893 163 L HN 0.382 nan 8.230 nan 0.000 0.432 164 E N 0.185 120.375 120.200 -0.016 0.000 2.072 164 E HA -0.263 4.094 4.350 0.011 0.000 0.191 164 E C 2.193 178.785 176.600 -0.013 0.000 0.985 164 E CA 1.026 57.417 56.400 -0.014 0.000 0.801 164 E CB -0.016 29.675 29.700 -0.014 0.000 0.750 164 E HN 0.273 nan 8.360 nan 0.000 0.452 165 L N 0.839 122.054 121.223 -0.013 0.000 2.046 165 L HA -0.122 4.225 4.340 0.011 0.000 0.208 165 L C 2.201 179.066 176.870 -0.008 0.000 1.077 165 L CA 2.165 57.000 54.840 -0.009 0.000 0.747 165 L CB -0.710 41.345 42.059 -0.007 0.000 0.896 165 L HN 0.157 nan 8.230 nan 0.000 0.432 166 A N -0.424 122.390 122.820 -0.011 0.000 1.883 166 A HA -0.125 4.201 4.320 0.011 0.000 0.217 166 A C 2.353 179.923 177.584 -0.023 0.000 1.186 166 A CA 1.677 53.705 52.037 -0.015 0.000 0.624 166 A CB -1.663 17.326 19.000 -0.018 0.000 0.822 166 A HN 0.533 nan 8.150 nan 0.000 0.444 167 G N -0.861 107.928 108.800 -0.019 0.000 2.448 167 G HA2 -0.221 3.745 3.960 0.011 0.000 0.219 167 G HA3 -0.221 3.745 3.960 0.011 0.000 0.219 167 G C 1.444 176.333 174.900 -0.018 0.000 1.127 167 G CA 1.091 46.180 45.100 -0.019 0.000 0.766 167 G HN 0.696 nan 8.290 nan 0.000 0.552 168 E N 0.073 120.265 120.200 -0.014 0.000 2.170 168 E HA 0.035 4.392 4.350 0.011 0.000 0.191 168 E C 2.235 178.829 176.600 -0.011 0.000 0.981 168 E CA 0.966 57.359 56.400 -0.011 0.000 0.830 168 E CB -0.051 29.644 29.700 -0.009 0.000 0.775 168 E HN 0.650 nan 8.360 nan 0.000 0.470 169 I N -3.889 116.675 120.570 -0.011 0.000 4.730 169 I HA 0.449 4.625 4.170 0.011 0.000 0.332 169 I C 0.607 176.718 176.117 -0.010 0.000 1.299 169 I CA -0.458 60.838 61.300 -0.006 0.000 1.294 169 I CB 0.638 38.641 38.000 0.004 0.000 1.317 169 I HN -0.082 nan 8.210 nan 0.000 0.457 170 A N 1.448 124.254 122.820 -0.024 0.000 2.264 170 A HA 0.422 4.748 4.320 0.011 0.000 0.304 170 A C 0.243 177.770 177.584 -0.094 0.000 1.100 170 A CA -0.236 51.775 52.037 -0.043 0.000 0.839 170 A CB 0.473 19.444 19.000 -0.048 0.000 1.121 170 A HN 0.302 nan 8.150 nan 0.000 0.496 171 D N -0.147 120.163 120.400 -0.150 0.000 2.346 171 D HA 0.244 4.890 4.640 0.011 0.000 0.206 171 D C 0.703 176.710 176.300 -0.490 0.000 1.001 171 D CA 1.387 55.255 54.000 -0.220 0.000 0.871 171 D CB 0.612 41.333 40.800 -0.132 0.000 0.943 171 D HN 0.691 nan 8.370 nan 0.000 0.518 172 G N -0.250 108.134 108.800 -0.694 0.000 2.646 172 G HA2 0.471 4.437 3.960 0.011 0.000 0.291 172 G HA3 0.471 4.437 3.960 0.011 0.000 0.291 172 G C -1.684 173.016 174.900 -0.332 0.000 1.445 172 G CA -0.455 44.117 45.100 -0.880 0.000 0.814 172 G HN -0.076 nan 8.290 nan 0.000 0.495 173 V N 0.817 120.682 119.914 -0.082 0.000 2.525 173 V HA 0.467 4.593 4.120 0.011 0.000 0.299 173 V C -0.222 175.910 176.094 0.063 0.000 1.034 173 V CA -0.605 61.702 62.300 0.012 0.000 0.863 173 V CB 1.538 33.364 31.823 0.005 0.000 0.999 173 V HN 0.639 nan 8.190 nan 0.000 0.423 174 L N 6.036 127.245 121.223 -0.024 0.000 2.255 174 L HA 0.554 4.901 4.340 0.011 0.000 0.289 174 L C -0.540 176.277 176.870 -0.089 0.000 1.046 174 L CA -0.079 54.678 54.840 -0.139 0.000 0.816 174 L CB 0.799 42.545 42.059 -0.521 0.000 1.197 174 L HN 0.508 nan 8.230 nan 0.000 0.427 175 I N 3.000 123.605 120.570 0.059 0.000 2.339 175 I HA 0.175 4.352 4.170 0.011 0.000 0.290 175 I C 0.188 176.383 176.117 0.130 0.000 0.994 175 I CA -0.443 60.884 61.300 0.046 0.000 1.191 175 I CB 1.426 39.428 38.000 0.004 0.000 1.343 175 I HN 0.471 nan 8.210 nan 0.000 0.458 176 N N 5.686 124.428 118.700 0.069 0.000 2.971 176 N HA 0.415 5.162 4.740 0.011 0.000 0.294 176 N C -0.522 175.079 175.510 0.152 0.000 1.210 176 N CA 0.066 53.205 53.050 0.149 0.000 1.157 176 N CB 0.254 38.797 38.487 0.094 0.000 1.450 176 N HN 0.744 nan 8.380 nan 0.000 0.527 177 A N -0.410 122.547 122.820 0.230 0.000 2.588 177 A HA 0.726 5.053 4.320 0.011 0.000 0.290 177 A C 0.085 177.956 177.584 0.477 0.000 1.136 177 A CA -0.592 51.593 52.037 0.246 0.000 0.681 177 A CB 1.044 20.003 19.000 -0.069 0.000 1.282 177 A HN 0.219 nan 8.150 nan 0.000 0.421 178 S N -0.945 115.024 115.700 0.449 0.000 2.684 178 S HA 0.195 4.671 4.470 0.011 0.000 0.268 178 S C 0.015 174.801 174.600 0.310 0.000 1.075 178 S CA -0.118 58.299 58.200 0.362 0.000 1.184 178 S CB 0.001 63.328 63.200 0.212 0.000 1.129 178 S HN 0.753 nan 8.310 nan 0.000 0.630 179 H N 1.822 121.060 119.070 0.281 0.000 2.472 179 H HA 0.322 4.885 4.556 0.011 0.000 0.338 179 H C -2.424 173.115 175.328 0.351 0.000 1.133 179 H CA -1.779 54.397 56.048 0.213 0.000 1.216 179 H CB 2.072 31.898 29.762 0.106 0.000 1.497 179 H HN -0.166 nan 8.280 nan 0.000 0.500 180 P HA -0.162 nan 4.420 nan 0.000 0.216 180 P C 1.192 178.665 177.300 0.289 0.000 1.150 180 P CA 1.707 64.874 63.100 0.111 0.000 0.843 180 P CB 0.362 32.003 31.700 -0.098 0.000 0.787 181 K N -0.534 120.143 120.400 0.462 0.000 2.063 181 K HA -0.170 4.157 4.320 0.011 0.000 0.208 181 K C 1.617 178.296 176.600 0.132 0.000 1.048 181 K CA 1.605 58.029 56.287 0.230 0.000 0.928 181 K CB -0.620 31.914 32.500 0.058 0.000 0.713 181 K HN 0.264 nan 8.250 nan 0.000 0.442 182 D N 0.189 120.704 120.400 0.192 0.000 2.144 182 D HA -0.117 4.529 4.640 0.011 0.000 0.200 182 D C 1.759 177.970 176.300 -0.148 0.000 0.978 182 D CA 1.148 55.150 54.000 0.003 0.000 0.833 182 D CB -0.210 40.581 40.800 -0.014 0.000 0.961 182 D HN 0.158 nan 8.370 nan 0.000 0.470 183 F N 1.247 121.247 119.950 0.084 0.000 2.558 183 F HA 0.031 4.564 4.527 0.011 0.000 0.298 183 F C 2.432 178.251 175.800 0.032 0.000 1.119 183 F CA 0.385 58.415 58.000 0.050 0.000 1.451 183 F CB -0.069 38.953 39.000 0.037 0.000 1.091 183 F HN -0.109 nan 8.300 nan 0.000 0.563 184 E N 0.234 120.531 120.200 0.161 0.000 2.047 184 E HA -0.145 4.211 4.350 0.011 0.000 0.191 184 E C 2.285 178.914 176.600 0.048 0.000 0.987 184 E CA 1.194 57.652 56.400 0.095 0.000 0.799 184 E CB -0.036 29.709 29.700 0.075 0.000 0.752 184 E HN 0.145 nan 8.360 nan 0.000 0.449 185 V N 0.922 120.846 119.914 0.017 0.000 2.358 185 V HA -0.240 3.887 4.120 0.011 0.000 0.246 185 V C 2.307 178.391 176.094 -0.018 0.000 1.047 185 V CA 1.735 64.028 62.300 -0.010 0.000 1.035 185 V CB -0.667 31.137 31.823 -0.031 0.000 0.658 185 V HN 0.388 nan 8.190 nan 0.000 0.452 186 A N -0.151 122.644 122.820 -0.042 0.000 1.902 186 A HA -0.166 4.161 4.320 0.011 0.000 0.217 186 A C 2.386 179.975 177.584 0.008 0.000 1.181 186 A CA 2.052 54.060 52.037 -0.048 0.000 0.623 186 A CB -0.735 18.184 19.000 -0.134 0.000 0.818 186 A HN 0.329 nan 8.150 nan 0.000 0.443 187 V N 0.209 120.152 119.914 0.049 0.000 2.490 187 V HA -0.211 3.916 4.120 0.011 0.000 0.250 187 V C 2.594 178.705 176.094 0.028 0.000 1.061 187 V CA 2.123 64.456 62.300 0.056 0.000 1.064 187 V CB -0.655 31.215 31.823 0.078 0.000 0.670 187 V HN 0.498 nan 8.190 nan 0.000 0.461 188 E N -0.400 119.811 120.200 0.019 0.000 2.072 188 E HA -0.170 4.187 4.350 0.011 0.000 0.191 188 E C 2.395 178.996 176.600 0.002 0.000 0.985 188 E CA 0.908 57.314 56.400 0.009 0.000 0.801 188 E CB -0.247 29.457 29.700 0.005 0.000 0.750 188 E HN 0.534 nan 8.360 nan 0.000 0.452 189 Q N 0.334 120.132 119.800 -0.003 0.000 2.050 189 Q HA -0.079 4.267 4.340 0.011 0.000 0.202 189 Q C 2.472 178.468 176.000 -0.006 0.000 0.980 189 Q CA 0.898 56.696 55.803 -0.008 0.000 0.840 189 Q CB -0.427 28.301 28.738 -0.016 0.000 0.898 189 Q HN 0.373 nan 8.270 nan 0.000 0.424 190 I N 0.593 121.162 120.570 -0.002 0.000 2.286 190 I HA -0.267 3.910 4.170 0.011 0.000 0.248 190 I C 2.510 178.626 176.117 -0.002 0.000 1.115 190 I CA 1.087 62.386 61.300 -0.002 0.000 1.392 190 I CB -0.214 37.789 38.000 0.005 0.000 1.065 190 I HN 0.175 nan 8.210 nan 0.000 0.418 191 K N 1.293 121.694 120.400 0.002 0.000 2.097 191 K HA -0.195 4.131 4.320 0.011 0.000 0.205 191 K C 2.108 178.706 176.600 -0.002 0.000 1.050 191 K CA 1.381 57.669 56.287 0.001 0.000 0.938 191 K CB 0.093 32.596 32.500 0.004 0.000 0.718 191 K HN 0.143 nan 8.250 nan 0.000 0.442 192 K N -0.473 119.925 120.400 -0.003 0.000 2.057 192 K HA -0.098 4.228 4.320 0.011 0.000 0.207 192 K C 2.089 178.685 176.600 -0.007 0.000 1.049 192 K CA 1.503 57.787 56.287 -0.005 0.000 0.931 192 K CB -0.287 32.209 32.500 -0.006 0.000 0.714 192 K HN 0.320 nan 8.250 nan 0.000 0.440 193 G N 0.606 109.401 108.800 -0.008 0.000 2.408 193 G HA2 -0.243 3.724 3.960 0.011 0.000 0.217 193 G HA3 -0.243 3.724 3.960 0.011 0.000 0.217 193 G C 1.580 176.475 174.900 -0.009 0.000 1.150 193 G CA 0.878 45.972 45.100 -0.009 0.000 0.776 193 G HN 0.357 nan 8.290 nan 0.000 0.542 194 A N 0.939 123.753 122.820 -0.009 0.000 1.902 194 A HA -0.024 4.303 4.320 0.011 0.000 0.217 194 A C 2.162 179.742 177.584 -0.007 0.000 1.181 194 A CA 1.926 53.958 52.037 -0.009 0.000 0.623 194 A CB -0.379 18.616 19.000 -0.009 0.000 0.818 194 A HN 0.446 nan 8.150 nan 0.000 0.443 195 E N -0.659 119.538 120.200 -0.006 0.000 2.106 195 E HA -0.179 4.178 4.350 0.011 0.000 0.192 195 E C 2.034 178.631 176.600 -0.005 0.000 0.984 195 E CA 1.266 57.663 56.400 -0.005 0.000 0.806 195 E CB -0.108 29.589 29.700 -0.004 0.000 0.750 195 E HN 0.654 nan 8.360 nan 0.000 0.458 196 K N 0.735 121.131 120.400 -0.006 0.000 2.209 196 K HA -0.107 4.220 4.320 0.011 0.000 0.204 196 K C 1.641 178.237 176.600 -0.006 0.000 1.048 196 K CA 1.280 57.563 56.287 -0.006 0.000 0.940 196 K CB 0.047 32.543 32.500 -0.007 0.000 0.729 196 K HN 0.081 nan 8.250 nan 0.000 0.451 197 A N -0.473 122.343 122.820 -0.007 0.000 2.267 197 A HA 0.304 4.631 4.320 0.011 0.000 0.213 197 A C 1.276 178.856 177.584 -0.006 0.000 1.192 197 A CA 0.474 52.507 52.037 -0.007 0.000 0.851 197 A CB -0.045 18.950 19.000 -0.008 0.000 0.881 197 A HN 0.470 nan 8.150 nan 0.000 0.494 198 G N 0.141 108.938 108.800 -0.006 0.000 2.143 198 G HA2 -0.278 3.689 3.960 0.011 0.000 0.248 198 G HA3 -0.278 3.689 3.960 0.011 0.000 0.248 198 G C 0.108 175.005 174.900 -0.005 0.000 0.991 198 G CA 0.499 45.595 45.100 -0.005 0.000 0.689 198 G HN 1.010 nan 8.290 nan 0.000 0.522 199 R N -0.379 120.117 120.500 -0.007 0.000 2.720 199 R HA 0.678 5.024 4.340 0.011 0.000 0.272 199 R C -0.360 175.936 176.300 -0.007 0.000 0.991 199 R CA -0.929 55.166 56.100 -0.007 0.000 1.010 199 R CB 0.881 31.176 30.300 -0.009 0.000 1.141 199 R HN 0.026 nan 8.270 nan 0.000 0.494 200 D N 2.424 122.820 120.400 -0.006 0.000 2.382 200 D HA 0.056 4.702 4.640 0.011 0.000 0.259 200 D C -1.281 175.015 176.300 -0.007 0.000 1.224 200 D CA -2.229 51.768 54.000 -0.005 0.000 0.894 200 D CB 1.052 41.850 40.800 -0.003 0.000 1.127 200 D HN 0.389 nan 8.370 nan 0.000 0.487 201 P HA -0.163 nan 4.420 nan 0.000 0.221 201 P C 0.846 178.141 177.300 -0.008 0.000 1.145 201 P CA 0.791 63.887 63.100 -0.007 0.000 0.795 201 P CB 0.017 31.716 31.700 -0.003 0.000 0.775 202 S N -1.468 114.229 115.700 -0.005 0.000 2.660 202 S HA 0.049 4.525 4.470 0.011 0.000 0.223 202 S C 1.613 176.208 174.600 -0.008 0.000 0.963 202 S CA 0.062 58.259 58.200 -0.004 0.000 0.932 202 S CB -0.717 62.483 63.200 -0.001 0.000 0.775 202 S HN 0.191 nan 8.310 nan 0.000 0.531 203 E N 0.815 121.007 120.200 -0.013 0.000 2.170 203 E HA 0.066 4.423 4.350 0.011 0.000 0.191 203 E C 0.741 177.318 176.600 -0.038 0.000 0.981 203 E CA 0.471 56.861 56.400 -0.018 0.000 0.830 203 E CB 0.356 30.045 29.700 -0.018 0.000 0.775 203 E HN 0.548 nan 8.360 nan 0.000 0.470 204 V N 1.584 121.469 119.914 -0.048 0.000 2.488 204 V HA 0.086 4.212 4.120 0.011 0.000 0.277 204 V C -0.417 175.632 176.094 -0.076 0.000 1.046 204 V CA -0.593 61.655 62.300 -0.087 0.000 0.986 204 V CB 1.299 33.074 31.823 -0.080 0.000 0.989 204 V HN -0.051 nan 8.190 nan 0.000 0.475 205 D N 5.456 125.779 120.400 -0.128 0.000 2.416 205 D HA 0.133 4.779 4.640 0.011 0.000 0.240 205 D C 0.020 176.321 176.300 0.001 0.000 1.250 205 D CA 0.094 54.071 54.000 -0.038 0.000 0.967 205 D CB 0.390 41.205 40.800 0.026 0.000 1.059 205 D HN 0.526 nan 8.370 nan 0.000 0.512 206 V N 4.132 124.060 119.914 0.024 0.000 2.421 206 V HA 0.185 4.312 4.120 0.011 0.000 0.271 206 V C 0.958 177.107 176.094 0.091 0.000 1.031 206 V CA -0.037 62.305 62.300 0.070 0.000 1.032 206 V CB 0.540 32.412 31.823 0.082 0.000 1.009 206 V HN 0.622 nan 8.190 nan 0.000 0.477 207 T N 3.719 118.359 114.554 0.143 0.000 2.863 207 T HA 0.731 5.088 4.350 0.011 0.000 0.285 207 T C -0.261 174.562 174.700 0.205 0.000 1.009 207 T CA -0.349 61.824 62.100 0.123 0.000 0.989 207 T CB 1.685 70.637 68.868 0.139 0.000 1.004 207 T HN 0.875 nan 8.240 nan 0.000 0.455 208 A N 3.891 126.767 122.820 0.093 0.000 2.316 208 A HA 0.466 4.792 4.320 0.011 0.000 0.311 208 A C -0.708 177.007 177.584 0.218 0.000 1.339 208 A CA -0.550 51.616 52.037 0.216 0.000 0.960 208 A CB -0.394 18.503 19.000 -0.171 0.000 1.152 208 A HN 0.891 nan 8.150 nan 0.000 0.547 209 Y N 3.122 123.492 120.300 0.117 0.000 2.632 209 Y HA 0.433 4.989 4.550 0.010 0.000 0.336 209 Y C 0.745 176.706 175.900 0.102 0.000 1.237 209 Y CA -0.046 58.066 58.100 0.019 0.000 1.595 209 Y CB -0.182 38.241 38.460 -0.062 0.000 1.508 209 Y HN 0.777 nan 8.280 nan 0.000 0.480 210 A N 2.535 125.423 122.820 0.113 0.000 2.279 210 A HA 0.417 4.743 4.320 0.011 0.000 0.303 210 A C -0.570 177.100 177.584 0.143 0.000 1.108 210 A CA -0.667 51.478 52.037 0.180 0.000 0.830 210 A CB 0.281 19.424 19.000 0.238 0.000 1.106 210 A HN 0.759 nan 8.150 nan 0.000 0.493 211 C N 2.220 121.619 119.300 0.164 0.000 2.555 211 C HA 0.640 5.107 4.460 0.011 0.000 0.385 211 C C -0.437 174.659 174.990 0.177 0.000 1.296 211 C CA -0.340 58.760 59.018 0.137 0.000 1.757 211 C CB -2.117 25.698 27.740 0.125 0.000 2.445 211 C HN 0.577 nan 8.230 nan 0.000 0.571 212 F N 4.827 124.776 119.950 -0.003 0.000 2.520 212 F HA 0.609 5.142 4.527 0.010 0.000 0.322 212 F C 0.081 175.882 175.800 0.002 0.000 1.103 212 F CA 0.060 58.063 58.000 0.005 0.000 0.926 212 F CB 1.764 40.762 39.000 -0.004 0.000 1.154 212 F HN 0.592 nan 8.300 nan 0.000 0.453 213 S N 7.067 122.698 115.700 -0.116 0.000 2.680 213 S HA 0.535 5.012 4.470 0.011 0.000 0.262 213 S C -1.579 172.957 174.600 -0.108 0.000 1.138 213 S CA -0.487 57.703 58.200 -0.017 0.000 1.072 213 S CB 0.482 63.670 63.200 -0.020 0.000 1.097 213 S HN 0.681 nan 8.310 nan 0.000 0.468 214 I N 3.939 124.524 120.570 0.026 0.000 2.569 214 I HA 0.688 4.864 4.170 0.011 0.000 0.296 214 I C -1.488 174.654 176.117 0.041 0.000 1.028 214 I CA -0.292 61.016 61.300 0.014 0.000 1.082 214 I CB 1.583 39.672 38.000 0.149 0.000 1.264 214 I HN 0.677 nan 8.210 nan 0.000 0.429 215 D N 4.740 125.150 120.400 0.017 0.000 2.685 215 D HA 0.145 4.792 4.640 0.011 0.000 0.236 215 D C -0.288 176.018 176.300 0.010 0.000 1.233 215 D CA -0.455 53.557 54.000 0.020 0.000 0.760 215 D CB 2.085 42.893 40.800 0.015 0.000 1.410 215 D HN 0.510 nan 8.370 nan 0.000 0.439 216 K N 0.029 120.437 120.400 0.013 0.000 2.147 216 K HA -0.113 4.213 4.320 0.011 0.000 0.205 216 K C 0.424 177.026 176.600 0.004 0.000 1.049 216 K CA 0.799 57.091 56.287 0.008 0.000 0.936 216 K CB 0.066 32.572 32.500 0.010 0.000 0.722 216 K HN 0.216 nan 8.250 nan 0.000 0.446 217 D N 0.665 121.068 120.400 0.005 0.000 2.396 217 D HA 0.054 4.700 4.640 0.011 0.000 0.225 217 D C -1.662 174.637 176.300 -0.002 0.000 1.121 217 D CA -2.630 51.371 54.000 0.003 0.000 0.853 217 D CB 1.344 42.148 40.800 0.005 0.000 1.043 217 D HN -0.102 nan 8.370 nan 0.000 0.500 218 P HA -0.208 nan 4.420 nan 0.000 0.216 218 P C 1.492 178.787 177.300 -0.009 0.000 1.150 218 P CA 0.756 63.849 63.100 -0.012 0.000 0.843 218 P CB 0.292 31.985 31.700 -0.013 0.000 0.787 219 V N -0.525 119.388 119.914 -0.002 0.000 2.548 219 V HA -0.096 4.030 4.120 0.011 0.000 0.249 219 V C 2.427 178.523 176.094 0.004 0.000 1.055 219 V CA 1.807 64.108 62.300 0.002 0.000 1.065 219 V CB -1.148 30.677 31.823 0.004 0.000 0.681 219 V HN -0.085 nan 8.190 nan 0.000 0.462 220 K N 0.245 120.647 120.400 0.004 0.000 2.097 220 K HA 0.084 4.411 4.320 0.011 0.000 0.205 220 K C 2.279 178.882 176.600 0.005 0.000 1.050 220 K CA 1.484 57.775 56.287 0.007 0.000 0.938 220 K CB -0.472 32.033 32.500 0.008 0.000 0.718 220 K HN 0.637 nan 8.250 nan 0.000 0.442 221 A N 0.500 123.318 122.820 -0.002 0.000 1.855 221 A HA -0.131 4.196 4.320 0.011 0.000 0.215 221 A C 2.258 179.835 177.584 -0.011 0.000 1.191 221 A CA 1.785 53.816 52.037 -0.011 0.000 0.613 221 A CB -0.957 18.025 19.000 -0.029 0.000 0.829 221 A HN 0.220 nan 8.150 nan 0.000 0.442 222 V N -0.772 119.137 119.914 -0.009 0.000 2.427 222 V HA -0.225 3.902 4.120 0.011 0.000 0.248 222 V C 1.796 177.899 176.094 0.015 0.000 1.051 222 V CA 2.494 64.794 62.300 0.000 0.000 1.048 222 V CB -1.149 30.676 31.823 0.003 0.000 0.666 222 V HN 0.475 nan 8.190 nan 0.000 0.456 223 N N 1.717 120.426 118.700 0.015 0.000 2.223 223 N HA -0.049 4.698 4.740 0.011 0.000 0.185 223 N C 1.877 177.401 175.510 0.025 0.000 1.016 223 N CA 1.939 55.003 53.050 0.023 0.000 0.863 223 N CB -0.601 37.898 38.487 0.020 0.000 0.983 223 N HN 0.694 nan 8.380 nan 0.000 0.429 224 A N 0.234 123.065 122.820 0.018 0.000 2.066 224 A HA 0.210 4.536 4.320 0.011 0.000 0.218 224 A C 2.091 179.690 177.584 0.025 0.000 1.157 224 A CA 1.425 53.473 52.037 0.017 0.000 0.670 224 A CB -0.215 18.794 19.000 0.014 0.000 0.804 224 A HN 0.299 nan 8.150 nan 0.000 0.453 225 A N -0.679 122.159 122.820 0.029 0.000 2.169 225 A HA 0.186 4.512 4.320 0.011 0.000 0.210 225 A C 1.865 179.488 177.584 0.065 0.000 1.168 225 A CA 0.709 52.771 52.037 0.042 0.000 0.813 225 A CB -0.113 18.904 19.000 0.029 0.000 0.861 225 A HN 0.437 nan 8.150 nan 0.000 0.481 226 K N 0.293 120.733 120.400 0.066 0.000 2.009 226 K HA -0.177 4.150 4.320 0.011 0.000 0.210 226 K C 2.014 178.690 176.600 0.126 0.000 1.049 226 K CA 1.964 58.302 56.287 0.086 0.000 0.929 226 K CB -0.609 31.937 32.500 0.076 0.000 0.714 226 K HN 0.494 nan 8.250 nan 0.000 0.440 227 V N -1.098 118.906 119.914 0.150 0.000 2.295 227 V HA -0.211 3.916 4.120 0.011 0.000 0.246 227 V C 2.194 178.472 176.094 0.307 0.000 1.049 227 V CA 1.628 64.083 62.300 0.257 0.000 1.024 227 V CB -0.999 30.953 31.823 0.214 0.000 0.648 227 V HN 0.015 nan 8.190 nan 0.000 0.447 228 V N 0.252 120.271 119.914 0.175 0.000 2.332 228 V HA -0.220 3.907 4.120 0.011 0.000 0.248 228 V C 2.726 178.921 176.094 0.169 0.000 1.055 228 V CA 2.174 64.565 62.300 0.152 0.000 1.038 228 V CB -0.631 31.234 31.823 0.069 0.000 0.651 228 V HN 0.468 nan 8.190 nan 0.000 0.450 229 V N 0.254 120.246 119.914 0.129 0.000 2.392 229 V HA -0.275 3.852 4.120 0.011 0.000 0.249 229 V C 2.683 178.803 176.094 0.042 0.000 1.059 229 V CA 1.924 64.281 62.300 0.095 0.000 1.051 229 V CB -1.133 30.759 31.823 0.116 0.000 0.658 229 V HN 0.572 nan 8.190 nan 0.000 0.455 230 A N -0.264 122.607 122.820 0.085 0.000 1.865 230 A HA -0.214 4.113 4.320 0.011 0.000 0.217 230 A C 2.022 179.547 177.584 -0.099 0.000 1.191 230 A CA 2.001 54.030 52.037 -0.013 0.000 0.623 230 A CB -0.784 18.218 19.000 0.003 0.000 0.826 230 A HN 0.467 nan 8.150 nan 0.000 0.444 231 F N -0.043 119.890 119.950 -0.029 0.000 2.216 231 F HA -0.101 4.430 4.527 0.008 0.000 0.300 231 F C 2.125 177.865 175.800 -0.101 0.000 1.085 231 F CA 1.227 59.200 58.000 -0.045 0.000 1.326 231 F CB -0.373 38.619 39.000 -0.014 0.000 1.027 231 F HN 0.133 nan 8.300 nan 0.000 0.497 232 I N -0.994 119.592 120.570 0.026 0.000 2.179 232 I HA -0.268 3.908 4.170 0.011 0.000 0.242 232 I C 2.290 178.194 176.117 -0.355 0.000 1.088 232 I CA 0.955 62.166 61.300 -0.149 0.000 1.357 232 I CB -0.628 37.256 38.000 -0.193 0.000 1.051 232 I HN -0.112 nan 8.210 nan 0.000 0.409 233 V N 1.091 120.749 119.914 -0.427 0.000 2.343 233 V HA -0.305 3.822 4.120 0.011 0.000 0.247 233 V C 2.728 178.676 176.094 -0.244 0.000 1.051 233 V CA 1.969 64.006 62.300 -0.439 0.000 1.036 233 V CB -0.993 30.668 31.823 -0.271 0.000 0.654 233 V HN 0.506 nan 8.190 nan 0.000 0.451 234 A N 0.269 122.967 122.820 -0.204 0.000 1.940 234 A HA -0.117 4.209 4.320 0.011 0.000 0.219 234 A C 2.171 179.683 177.584 -0.121 0.000 1.176 234 A CA 1.997 53.930 52.037 -0.175 0.000 0.631 234 A CB -0.825 18.026 19.000 -0.250 0.000 0.814 234 A HN 0.592 nan 8.150 nan 0.000 0.446 235 G N -1.128 107.609 108.800 -0.105 0.000 3.233 235 G HA2 0.352 4.318 3.960 0.011 0.000 0.234 235 G HA3 0.352 4.318 3.960 0.011 0.000 0.234 235 G C 0.218 175.080 174.900 -0.064 0.000 1.137 235 G CA 0.322 45.385 45.100 -0.062 0.000 0.763 235 G HN 0.331 nan 8.290 nan 0.000 0.549 236 S N 2.611 118.247 115.700 -0.107 0.000 2.523 236 S HA 0.373 4.849 4.470 0.011 0.000 0.275 236 S C -2.110 172.482 174.600 -0.013 0.000 1.281 236 S CA -0.791 57.366 58.200 -0.071 0.000 1.050 236 S CB 1.663 64.781 63.200 -0.137 0.000 0.937 236 S HN 0.190 nan 8.310 nan 0.000 0.492 237 P HA 0.144 nan 4.420 nan 0.000 0.268 237 P C -0.009 177.312 177.300 0.035 0.000 1.205 237 P CA -0.233 62.881 63.100 0.023 0.000 0.771 237 P CB 0.610 32.326 31.700 0.028 0.000 0.858 238 D N 1.576 121.990 120.400 0.024 0.000 2.170 238 D HA -0.206 4.441 4.640 0.011 0.000 0.193 238 D C 1.847 178.168 176.300 0.035 0.000 1.004 238 D CA 1.254 55.271 54.000 0.027 0.000 0.860 238 D CB -0.572 40.236 40.800 0.015 0.000 0.931 238 D HN 0.343 nan 8.370 nan 0.000 0.448 239 L N 0.005 121.244 121.223 0.028 0.000 2.043 239 L HA -0.214 4.132 4.340 0.011 0.000 0.212 239 L C 2.208 179.098 176.870 0.033 0.000 1.075 239 L CA 1.047 55.898 54.840 0.020 0.000 0.752 239 L CB -0.022 42.044 42.059 0.011 0.000 0.891 239 L HN -0.020 nan 8.230 nan 0.000 0.432 240 V N -0.375 119.584 119.914 0.075 0.000 2.323 240 V HA -0.293 3.833 4.120 0.011 0.000 0.244 240 V C 2.356 178.591 176.094 0.234 0.000 1.041 240 V CA 1.723 64.112 62.300 0.149 0.000 1.025 240 V CB -0.452 31.503 31.823 0.220 0.000 0.656 240 V HN 0.369 nan 8.190 nan 0.000 0.451 241 L N -0.232 121.125 121.223 0.222 0.000 2.043 241 L HA -0.270 4.077 4.340 0.011 0.000 0.212 241 L C 2.592 179.548 176.870 0.143 0.000 1.075 241 L CA 1.947 56.933 54.840 0.245 0.000 0.752 241 L CB -0.590 41.556 42.059 0.145 0.000 0.891 241 L HN 0.402 nan 8.230 nan 0.000 0.432 242 E N 0.073 120.314 120.200 0.069 0.000 2.033 242 E HA -0.304 4.052 4.350 0.011 0.000 0.199 242 E C 2.298 178.877 176.600 -0.034 0.000 1.011 242 E CA 1.555 57.965 56.400 0.016 0.000 0.815 242 E CB -0.116 29.585 29.700 0.002 0.000 0.755 242 E HN 0.236 nan 8.360 nan 0.000 0.451 243 R N -0.208 120.237 120.500 -0.092 0.000 2.170 243 R HA -0.183 4.163 4.340 0.011 0.000 0.242 243 R C 1.060 177.113 176.300 -0.412 0.000 1.145 243 R CA 1.538 57.488 56.100 -0.251 0.000 0.984 243 R CB -0.123 29.980 30.300 -0.329 0.000 0.869 243 R HN 0.373 nan 8.270 nan 0.000 0.455 244 H N -1.300 117.704 119.070 -0.110 0.000 2.542 244 H HA 0.164 4.727 4.556 0.011 0.000 0.283 244 H C 0.559 175.814 175.328 -0.122 0.000 1.059 244 H CA 0.578 56.506 56.048 -0.199 0.000 1.162 244 H CB 0.915 30.476 29.762 -0.335 0.000 1.539 244 H HN 0.470 nan 8.280 nan 0.000 0.543 245 G N 1.954 110.756 108.800 0.003 0.000 2.338 245 G HA2 -0.266 3.700 3.960 0.011 0.000 0.296 245 G HA3 -0.266 3.700 3.960 0.011 0.000 0.296 245 G C -0.036 174.884 174.900 0.034 0.000 1.040 245 G CA 0.092 45.197 45.100 0.008 0.000 1.004 245 G HN 0.387 nan 8.290 nan 0.000 0.509 246 I N 0.520 121.130 120.570 0.067 0.000 2.382 246 I HA 0.234 4.411 4.170 0.011 0.000 0.286 246 I C -2.040 174.115 176.117 0.062 0.000 1.002 246 I CA -2.476 58.873 61.300 0.081 0.000 1.135 246 I CB 2.074 40.167 38.000 0.154 0.000 1.288 246 I HN -0.124 nan 8.210 nan 0.000 0.448 247 P HA -0.119 nan 4.420 nan 0.000 0.255 247 P C 0.921 178.236 177.300 0.025 0.000 1.161 247 P CA 0.375 63.489 63.100 0.024 0.000 0.768 247 P CB 0.576 32.286 31.700 0.015 0.000 0.746 248 V N 4.580 124.506 119.914 0.021 0.000 2.867 248 V HA -0.235 3.892 4.120 0.011 0.000 0.260 248 V C 1.859 177.953 176.094 0.001 0.000 1.099 248 V CA 2.201 64.510 62.300 0.015 0.000 1.122 248 V CB -0.871 30.960 31.823 0.013 0.000 0.708 248 V HN 0.643 nan 8.190 nan 0.000 0.490 249 E N 0.521 120.720 120.200 -0.001 0.000 2.204 249 E HA -0.128 4.229 4.350 0.011 0.000 0.194 249 E C 2.070 178.660 176.600 -0.017 0.000 0.989 249 E CA 1.260 57.654 56.400 -0.010 0.000 0.824 249 E CB -0.511 29.184 29.700 -0.009 0.000 0.756 249 E HN 0.614 nan 8.360 nan 0.000 0.477 250 A N 2.171 124.985 122.820 -0.010 0.000 2.019 250 A HA -0.195 4.132 4.320 0.011 0.000 0.219 250 A C 2.186 179.748 177.584 -0.037 0.000 1.164 250 A CA 1.655 53.681 52.037 -0.017 0.000 0.644 250 A CB -0.553 18.448 19.000 0.001 0.000 0.805 250 A HN 0.282 nan 8.150 nan 0.000 0.449 251 K N 0.026 120.404 120.400 -0.037 0.000 2.097 251 K HA -0.110 4.216 4.320 0.011 0.000 0.206 251 K C 2.010 178.565 176.600 -0.074 0.000 1.049 251 K CA 1.731 57.981 56.287 -0.061 0.000 0.933 251 K CB -0.157 32.313 32.500 -0.049 0.000 0.717 251 K HN 0.436 nan 8.250 nan 0.000 0.442 252 S N 0.764 116.430 115.700 -0.057 0.000 2.371 252 S HA -0.132 4.344 4.470 0.011 0.000 0.224 252 S C 1.916 176.473 174.600 -0.072 0.000 1.029 252 S CA 0.889 59.053 58.200 -0.061 0.000 0.978 252 S CB -0.236 62.938 63.200 -0.043 0.000 0.833 252 S HN 0.376 nan 8.310 nan 0.000 0.466 253 Q N 0.486 120.247 119.800 -0.063 0.000 2.096 253 Q HA -0.057 4.290 4.340 0.011 0.000 0.204 253 Q C 2.027 177.971 176.000 -0.094 0.000 0.982 253 Q CA 1.297 57.060 55.803 -0.067 0.000 0.850 253 Q CB -0.203 28.505 28.738 -0.050 0.000 0.901 253 Q HN 0.525 nan 8.270 nan 0.000 0.422 254 I N -0.781 119.725 120.570 -0.107 0.000 2.406 254 I HA -0.126 4.050 4.170 0.011 0.000 0.249 254 I C 2.200 178.194 176.117 -0.205 0.000 1.122 254 I CA 0.820 62.030 61.300 -0.151 0.000 1.431 254 I CB -0.380 37.532 38.000 -0.146 0.000 1.087 254 I HN 0.292 nan 8.210 nan 0.000 0.424 255 G N 0.646 109.339 108.800 -0.178 0.000 2.422 255 G HA2 -0.241 3.725 3.960 0.011 0.000 0.218 255 G HA3 -0.241 3.725 3.960 0.011 0.000 0.218 255 G C 1.837 176.632 174.900 -0.175 0.000 1.146 255 G CA 0.862 45.847 45.100 -0.191 0.000 0.769 255 G HN 0.470 nan 8.290 nan 0.000 0.547 256 A N 1.497 124.234 122.820 -0.139 0.000 1.841 256 A HA 0.202 4.529 4.320 0.011 0.000 0.216 256 A C 2.886 180.375 177.584 -0.157 0.000 1.199 256 A CA 2.650 54.614 52.037 -0.121 0.000 0.621 256 A CB -1.174 17.770 19.000 -0.093 0.000 0.835 256 A HN 0.952 nan 8.150 nan 0.000 0.445 257 A N -0.362 122.352 122.820 -0.176 0.000 1.958 257 A HA -0.172 4.155 4.320 0.011 0.000 0.221 257 A C 2.131 179.506 177.584 -0.348 0.000 1.178 257 A CA 1.798 53.700 52.037 -0.224 0.000 0.642 257 A CB -0.700 18.178 19.000 -0.203 0.000 0.816 257 A HN 0.547 nan 8.150 nan 0.000 0.453 258 I N -0.751 119.597 120.570 -0.371 0.000 2.353 258 I HA -0.223 3.954 4.170 0.011 0.000 0.248 258 I C 2.956 178.897 176.117 -0.292 0.000 1.119 258 I CA 0.869 61.891 61.300 -0.464 0.000 1.417 258 I CB -0.358 37.322 38.000 -0.533 0.000 1.078 258 I HN 0.374 nan 8.210 nan 0.000 0.421 259 A N 1.117 123.817 122.820 -0.201 0.000 1.902 259 A HA -0.216 4.111 4.320 0.011 0.000 0.217 259 A C 2.172 179.696 177.584 -0.102 0.000 1.181 259 A CA 1.637 53.606 52.037 -0.113 0.000 0.623 259 A CB -0.401 18.544 19.000 -0.092 0.000 0.818 259 A HN 0.340 nan 8.150 nan 0.000 0.443 260 K N -1.261 119.057 120.400 -0.136 0.000 2.459 260 K HA 0.236 4.562 4.320 0.011 0.000 0.193 260 K C 1.025 177.545 176.600 -0.133 0.000 1.030 260 K CA 0.465 56.687 56.287 -0.108 0.000 1.026 260 K CB -0.096 32.342 32.500 -0.102 0.000 0.809 260 K HN 0.655 nan 8.250 nan 0.000 0.504 261 G N 2.627 111.276 108.800 -0.252 0.000 2.179 261 G HA2 -0.285 3.681 3.960 0.011 0.000 0.257 261 G HA3 -0.285 3.681 3.960 0.011 0.000 0.257 261 G C -0.217 174.451 174.900 -0.386 0.000 1.010 261 G CA 0.478 45.374 45.100 -0.339 0.000 0.736 261 G HN 0.422 nan 8.290 nan 0.000 0.513 262 D N -0.263 119.905 120.400 -0.387 0.000 2.801 262 D HA 0.369 5.016 4.640 0.011 0.000 0.232 262 D C 1.430 177.580 176.300 -0.249 0.000 1.128 262 D CA -0.776 53.095 54.000 -0.216 0.000 1.003 262 D CB -0.810 39.899 40.800 -0.151 0.000 1.110 262 D HN 0.303 nan 8.370 nan 0.000 0.477 263 F N -0.084 119.873 119.950 0.012 0.000 2.408 263 F HA 0.064 4.596 4.527 0.007 0.000 0.300 263 F C 2.540 178.349 175.800 0.014 0.000 1.090 263 F CA 0.659 58.671 58.000 0.021 0.000 1.427 263 F CB -0.058 38.967 39.000 0.041 0.000 1.070 263 F HN 0.360 nan 8.300 nan 0.000 0.549 264 G N -0.298 108.583 108.800 0.135 0.000 2.443 264 G HA2 -0.109 3.858 3.960 0.011 0.000 0.219 264 G HA3 -0.109 3.858 3.960 0.011 0.000 0.219 264 G C 1.850 176.777 174.900 0.044 0.000 1.131 264 G CA 0.731 45.881 45.100 0.085 0.000 0.775 264 G HN 0.428 nan 8.290 nan 0.000 0.547 265 A N 0.518 123.343 122.820 0.008 0.000 1.874 265 A HA 0.201 4.528 4.320 0.011 0.000 0.214 265 A C 2.285 179.866 177.584 -0.003 0.000 1.189 265 A CA 1.010 53.039 52.037 -0.014 0.000 0.615 265 A CB -0.345 18.624 19.000 -0.051 0.000 0.830 265 A HN 0.237 nan 8.150 nan 0.000 0.443 266 L N -0.561 120.661 121.223 -0.001 0.000 2.013 266 L HA -0.187 4.159 4.340 0.011 0.000 0.212 266 L C 2.591 179.494 176.870 0.055 0.000 1.073 266 L CA 1.765 56.620 54.840 0.025 0.000 0.753 266 L CB -0.966 41.136 42.059 0.072 0.000 0.890 266 L HN 0.328 nan 8.230 nan 0.000 0.432 267 M N -1.246 118.401 119.600 0.079 0.000 2.254 267 M HA 0.043 4.529 4.480 0.011 0.000 0.265 267 M C 2.121 178.447 176.300 0.043 0.000 1.066 267 M CA 1.264 56.605 55.300 0.067 0.000 1.123 267 M CB -1.701 30.945 32.600 0.077 0.000 1.388 267 M HN 0.329 nan 8.290 nan 0.000 0.425 268 G N -0.636 108.185 108.800 0.035 0.000 2.776 268 G HA2 0.202 4.169 3.960 0.011 0.000 0.209 268 G HA3 0.202 4.169 3.960 0.011 0.000 0.209 268 G C 1.205 176.115 174.900 0.016 0.000 1.145 268 G CA 0.929 46.043 45.100 0.023 0.000 0.791 268 G HN 0.620 nan 8.290 nan 0.000 0.530 269 G N -1.018 107.792 108.800 0.016 0.000 2.977 269 G HA2 -0.172 3.794 3.960 0.011 0.000 0.211 269 G HA3 -0.172 3.794 3.960 0.011 0.000 0.211 269 G C 0.986 175.891 174.900 0.008 0.000 0.994 269 G CA 0.275 45.382 45.100 0.012 0.000 0.795 269 G HN 0.122 nan 8.290 nan 0.000 0.518 270 L N 1.584 122.808 121.223 0.002 0.000 2.042 270 L HA 0.194 4.541 4.340 0.011 0.000 0.210 270 L C 1.624 178.495 176.870 0.002 0.000 1.076 270 L CA 1.444 56.279 54.840 -0.008 0.000 0.749 270 L CB -0.412 41.630 42.059 -0.028 0.000 0.893 270 L HN 0.141 nan 8.230 nan 0.000 0.432 271 V N 0.890 120.813 119.914 0.016 0.000 2.387 271 V HA 0.154 4.280 4.120 0.011 0.000 0.260 271 V C 0.643 176.758 176.094 0.035 0.000 1.054 271 V CA -0.266 62.053 62.300 0.031 0.000 0.967 271 V CB -0.038 31.812 31.823 0.046 0.000 1.036 271 V HN 0.462 nan 8.190 nan 0.000 0.481 272 T N 4.196 118.773 114.554 0.038 0.000 2.882 272 T HA 0.322 4.679 4.350 0.011 0.000 0.287 272 T C -1.159 173.561 174.700 0.034 0.000 1.014 272 T CA -1.814 60.305 62.100 0.032 0.000 1.049 272 T CB 1.563 70.449 68.868 0.029 0.000 1.001 272 T HN 0.440 nan 8.240 nan 0.000 0.525 273 P HA -0.134 nan 4.420 nan 0.000 0.219 273 P C 1.176 178.484 177.300 0.013 0.000 1.146 273 P CA 1.153 64.264 63.100 0.018 0.000 0.808 273 P CB 0.149 31.856 31.700 0.012 0.000 0.779 274 Q N -0.728 119.079 119.800 0.012 0.000 2.119 274 Q HA -0.038 4.309 4.340 0.011 0.000 0.201 274 Q C 2.484 178.472 176.000 -0.020 0.000 0.972 274 Q CA 1.563 57.361 55.803 -0.008 0.000 0.847 274 Q CB -0.802 27.936 28.738 -0.000 0.000 0.903 274 Q HN 0.272 nan 8.270 nan 0.000 0.433 275 M N -0.535 119.098 119.600 0.055 0.000 2.132 275 M HA -0.128 4.358 4.480 0.011 0.000 0.263 275 M C 1.950 178.342 176.300 0.152 0.000 1.065 275 M CA 1.341 56.746 55.300 0.174 0.000 1.122 275 M CB -0.262 32.462 32.600 0.206 0.000 1.365 275 M HN 0.192 nan 8.290 nan 0.000 0.411 276 I N 0.287 120.907 120.570 0.083 0.000 2.226 276 I HA -0.287 3.890 4.170 0.011 0.000 0.245 276 I C 2.522 178.649 176.117 0.017 0.000 1.100 276 I CA 1.627 62.965 61.300 0.063 0.000 1.374 276 I CB -0.379 37.645 38.000 0.039 0.000 1.057 276 I HN 0.362 nan 8.210 nan 0.000 0.413 277 E N 1.528 121.719 120.200 -0.016 0.000 2.150 277 E HA -0.183 4.174 4.350 0.011 0.000 0.193 277 E C 1.990 178.555 176.600 -0.057 0.000 0.985 277 E CA 1.461 57.851 56.400 -0.016 0.000 0.814 277 E CB -0.036 29.663 29.700 -0.001 0.000 0.752 277 E HN 0.432 nan 8.360 nan 0.000 0.466 278 A N -0.471 122.160 122.820 -0.315 0.000 2.030 278 A HA 0.159 4.485 4.320 0.011 0.000 0.215 278 A C 1.196 178.260 177.584 -0.867 0.000 1.164 278 A CA 0.312 51.856 52.037 -0.821 0.000 0.697 278 A CB -0.181 17.878 19.000 -1.570 0.000 0.827 278 A HN 0.350 nan 8.150 nan 0.000 0.457 279 F N 0.236 120.116 119.950 -0.116 0.000 2.668 279 F HA 0.285 4.820 4.527 0.012 0.000 0.301 279 F C 0.758 176.569 175.800 0.018 0.000 1.106 279 F CA 0.352 58.325 58.000 -0.046 0.000 1.289 279 F CB 0.601 39.572 39.000 -0.048 0.000 1.006 279 F HN 0.183 nan 8.300 nan 0.000 0.535 280 S N -0.268 115.508 115.700 0.127 0.000 2.565 280 S HA 0.635 5.112 4.470 0.011 0.000 0.269 280 S C -1.109 173.493 174.600 0.004 0.000 1.153 280 S CA -0.823 57.428 58.200 0.085 0.000 0.835 280 S CB 1.507 64.747 63.200 0.067 0.000 1.122 280 S HN 0.092 nan 8.310 nan 0.000 0.462 281 I N 2.200 122.728 120.570 -0.069 0.000 2.371 281 I HA 0.511 4.687 4.170 0.011 0.000 0.282 281 I C -0.001 175.859 176.117 -0.428 0.000 1.031 281 I CA -0.496 60.676 61.300 -0.213 0.000 1.180 281 I CB 0.480 38.346 38.000 -0.223 0.000 1.336 281 I HN 0.993 nan 8.210 nan 0.000 0.467 282 C N 3.307 122.442 119.300 -0.276 0.000 3.241 282 C HA 1.039 5.505 4.460 0.011 0.000 0.312 282 C C 0.223 175.112 174.990 -0.170 0.000 1.350 282 C CA 0.161 59.016 59.018 -0.271 0.000 1.415 282 C CB 1.230 28.872 27.740 -0.163 0.000 1.770 282 C HN 1.059 nan 8.230 nan 0.000 0.466 283 G N 1.201 109.918 108.800 -0.139 0.000 2.250 283 G HA2 0.477 4.443 3.960 0.011 0.000 0.252 283 G HA3 0.477 4.443 3.960 0.011 0.000 0.252 283 G C -0.302 174.558 174.900 -0.068 0.000 1.325 283 G CA 0.549 45.600 45.100 -0.081 0.000 1.091 283 G HN 2.269 nan 8.290 nan 0.000 0.476 284 T N -0.794 113.733 114.554 -0.044 0.000 2.788 284 T HA 0.588 4.945 4.350 0.011 0.000 0.280 284 T C -1.228 173.458 174.700 -0.024 0.000 0.984 284 T CA -0.278 61.807 62.100 -0.025 0.000 0.972 284 T CB 1.643 70.502 68.868 -0.015 0.000 1.039 284 T HN 0.241 nan 8.240 nan 0.000 0.530 285 P HA -0.059 nan 4.420 nan 0.000 0.218 285 P C 1.073 178.374 177.300 0.000 0.000 1.148 285 P CA 0.951 64.055 63.100 0.007 0.000 0.822 285 P CB 0.005 31.711 31.700 0.010 0.000 0.784 286 D N -0.753 119.643 120.400 -0.007 0.000 2.097 286 D HA -0.141 4.505 4.640 0.011 0.000 0.197 286 D C 1.533 177.824 176.300 -0.015 0.000 0.984 286 D CA 1.100 55.096 54.000 -0.007 0.000 0.826 286 D CB -0.688 40.108 40.800 -0.007 0.000 0.973 286 D HN 0.164 nan 8.370 nan 0.000 0.460 287 D N 0.314 120.697 120.400 -0.027 0.000 2.104 287 D HA -0.135 4.512 4.640 0.011 0.000 0.194 287 D C 2.292 178.560 176.300 -0.054 0.000 0.994 287 D CA 0.728 54.703 54.000 -0.040 0.000 0.830 287 D CB -0.564 40.205 40.800 -0.052 0.000 0.959 287 D HN 0.239 nan 8.370 nan 0.000 0.452 288 C N 0.698 119.958 119.300 -0.068 0.000 2.440 288 C HA -0.036 4.430 4.460 0.011 0.000 0.278 288 C C 2.736 177.736 174.990 0.017 0.000 1.295 288 C CA 0.171 59.144 59.018 -0.076 0.000 1.738 288 C CB -0.656 27.023 27.740 -0.103 0.000 1.987 288 C HN 0.359 nan 8.230 nan 0.000 0.492 289 M N 0.992 120.609 119.600 0.028 0.000 2.117 289 M HA -0.120 4.367 4.480 0.011 0.000 0.262 289 M C 2.128 178.441 176.300 0.021 0.000 1.065 289 M CA 1.691 57.018 55.300 0.044 0.000 1.114 289 M CB -0.934 31.683 32.600 0.028 0.000 1.361 289 M HN 0.424 nan 8.290 nan 0.000 0.408 290 K N -0.755 119.644 120.400 -0.002 0.000 2.026 290 K HA -0.207 4.120 4.320 0.011 0.000 0.208 290 K C 2.000 178.583 176.600 -0.028 0.000 1.048 290 K CA 1.492 57.770 56.287 -0.014 0.000 0.929 290 K CB -0.241 32.248 32.500 -0.019 0.000 0.713 290 K HN 0.058 nan 8.250 nan 0.000 0.439 291 R N 1.631 122.108 120.500 -0.038 0.000 2.081 291 R HA -0.064 4.282 4.340 0.011 0.000 0.235 291 R C 1.884 178.151 176.300 -0.054 0.000 1.131 291 R CA 1.423 57.486 56.100 -0.063 0.000 0.960 291 R CB -0.631 29.627 30.300 -0.070 0.000 0.856 291 R HN 0.180 nan 8.270 nan 0.000 0.436 292 I N 0.732 121.300 120.570 -0.004 0.000 2.208 292 I HA -0.304 3.873 4.170 0.011 0.000 0.245 292 I C 1.996 178.094 176.117 -0.031 0.000 1.097 292 I CA 1.661 62.967 61.300 0.009 0.000 1.363 292 I CB -0.240 37.828 38.000 0.112 0.000 1.051 292 I HN 0.209 nan 8.210 nan 0.000 0.413 293 K N 0.242 120.633 120.400 -0.015 0.000 2.217 293 K HA -0.132 4.194 4.320 0.011 0.000 0.202 293 K C 1.495 178.068 176.600 -0.045 0.000 1.051 293 K CA 1.049 57.322 56.287 -0.023 0.000 0.952 293 K CB -0.195 32.301 32.500 -0.006 0.000 0.736 293 K HN 0.328 nan 8.250 nan 0.000 0.453 294 D N 1.477 121.841 120.400 -0.059 0.000 2.097 294 D HA -0.109 4.538 4.640 0.011 0.000 0.197 294 D C 2.032 178.277 176.300 -0.092 0.000 0.984 294 D CA 0.949 54.906 54.000 -0.072 0.000 0.826 294 D CB -0.195 40.545 40.800 -0.101 0.000 0.973 294 D HN 0.107 nan 8.370 nan 0.000 0.460 295 L N 0.763 121.906 121.223 -0.133 0.000 2.083 295 L HA -0.148 4.199 4.340 0.011 0.000 0.209 295 L C 2.495 179.268 176.870 -0.162 0.000 1.083 295 L CA 1.065 55.783 54.840 -0.203 0.000 0.752 295 L CB -0.364 41.504 42.059 -0.319 0.000 0.899 295 L HN 0.054 nan 8.230 nan 0.000 0.433 296 E N 0.592 120.719 120.200 -0.121 0.000 2.077 296 E HA -0.252 4.105 4.350 0.011 0.000 0.193 296 E C 2.192 178.757 176.600 -0.060 0.000 0.989 296 E CA 1.245 57.590 56.400 -0.092 0.000 0.800 296 E CB -0.005 29.654 29.700 -0.068 0.000 0.746 296 E HN 0.451 nan 8.360 nan 0.000 0.452 297 A N 0.897 123.689 122.820 -0.047 0.000 2.015 297 A HA -0.105 4.222 4.320 0.011 0.000 0.219 297 A C 1.970 179.543 177.584 -0.017 0.000 1.163 297 A CA 0.842 52.863 52.037 -0.027 0.000 0.646 297 A CB -0.251 18.736 19.000 -0.022 0.000 0.806 297 A HN 0.336 nan 8.150 nan 0.000 0.448 298 I N -1.185 119.372 120.570 -0.021 0.000 3.428 298 I HA 0.068 4.244 4.170 0.011 0.000 0.286 298 I C 1.719 177.847 176.117 0.018 0.000 1.287 298 I CA 1.341 62.647 61.300 0.011 0.000 1.396 298 I CB -1.042 36.981 38.000 0.038 0.000 1.062 298 I HN 0.521 nan 8.210 nan 0.000 0.471 299 G N 0.457 109.250 108.800 -0.011 0.000 2.175 299 G HA2 -0.179 3.788 3.960 0.011 0.000 0.182 299 G HA3 -0.179 3.788 3.960 0.011 0.000 0.182 299 G C 0.283 175.170 174.900 -0.020 0.000 1.003 299 G CA -0.114 44.983 45.100 -0.004 0.000 0.666 299 G HN 0.098 nan 8.290 nan 0.000 0.506 300 V N 1.941 121.805 119.914 -0.082 0.000 2.572 300 V HA 0.462 4.589 4.120 0.011 0.000 0.291 300 V C 1.721 177.748 176.094 -0.112 0.000 1.039 300 V CA 1.290 63.508 62.300 -0.136 0.000 1.055 300 V CB 1.318 32.938 31.823 -0.339 0.000 0.969 300 V HN 0.686 nan 8.190 nan 0.000 0.482 301 T N 0.859 115.368 114.554 -0.076 0.000 2.985 301 T HA 0.206 4.563 4.350 0.011 0.000 0.254 301 T C 0.329 174.970 174.700 -0.098 0.000 1.021 301 T CA -0.018 62.040 62.100 -0.069 0.000 0.957 301 T CB 0.278 69.135 68.868 -0.017 0.000 1.047 301 T HN 0.571 nan 8.240 nan 0.000 0.511 302 Q N 0.273 120.015 119.800 -0.095 0.000 2.331 302 Q HA 0.638 4.984 4.340 0.011 0.000 0.272 302 Q C -2.003 173.905 176.000 -0.153 0.000 1.062 302 Q CA -0.895 54.838 55.803 -0.117 0.000 0.806 302 Q CB 2.068 30.831 28.738 0.042 0.000 1.312 302 Q HN 0.405 nan 8.270 nan 0.000 0.431 303 I N 3.475 123.887 120.570 -0.264 0.000 2.389 303 I HA 0.387 4.563 4.170 0.011 0.000 0.288 303 I C -0.777 175.303 176.117 -0.061 0.000 0.999 303 I CA -0.965 60.232 61.300 -0.171 0.000 1.129 303 I CB 1.996 39.874 38.000 -0.204 0.000 1.288 303 I HN 0.361 nan 8.210 nan 0.000 0.444 304 V N 5.775 125.670 119.914 -0.032 0.000 2.398 304 V HA 0.451 4.578 4.120 0.011 0.000 0.286 304 V C 0.480 176.457 176.094 -0.196 0.000 1.026 304 V CA -0.664 61.593 62.300 -0.072 0.000 0.868 304 V CB 1.645 33.351 31.823 -0.194 0.000 0.982 304 V HN 0.818 nan 8.190 nan 0.000 0.443 305 A N 4.457 127.106 122.820 -0.286 0.000 2.539 305 A HA 0.656 4.982 4.320 0.011 0.000 0.306 305 A C 0.743 178.140 177.584 -0.312 0.000 1.392 305 A CA 0.224 51.971 52.037 -0.483 0.000 1.060 305 A CB -0.338 18.231 19.000 -0.718 0.000 1.134 305 A HN 0.995 nan 8.150 nan 0.000 0.542 306 G N 1.177 109.849 108.800 -0.212 0.000 2.522 306 G HA2 0.458 4.424 3.960 0.011 0.000 0.304 306 G HA3 0.458 4.424 3.960 0.011 0.000 0.304 306 G C 0.200 175.048 174.900 -0.087 0.000 1.210 306 G CA -0.412 44.534 45.100 -0.257 0.000 0.960 306 G HN 0.702 nan 8.290 nan 0.000 0.497 307 S N 1.308 116.958 115.700 -0.083 0.000 2.571 307 S HA 0.050 4.527 4.470 0.011 0.000 0.298 307 S C -1.159 173.454 174.600 0.023 0.000 1.280 307 S CA -0.082 58.102 58.200 -0.026 0.000 1.052 307 S CB 1.253 64.439 63.200 -0.023 0.000 0.799 307 S HN 0.575 nan 8.310 nan 0.000 0.501 308 P HA 0.200 nan 4.420 nan 0.000 0.249 308 P C 0.890 178.200 177.300 0.017 0.000 1.229 308 P CA 0.310 63.418 63.100 0.013 0.000 0.788 308 P CB -0.170 31.538 31.700 0.013 0.000 1.072 309 I N -3.390 117.222 120.570 0.069 0.000 4.235 309 I HA -0.325 3.851 4.170 0.011 0.000 0.088 309 I C 0.931 177.149 176.117 0.169 0.000 0.530 309 I CA 1.562 62.928 61.300 0.110 0.000 1.179 309 I CB -1.990 35.988 38.000 -0.037 0.000 1.046 309 I HN 0.360 nan 8.210 nan 0.000 0.176 310 G N -1.464 107.383 108.800 0.078 0.000 2.349 310 G HA2 0.460 4.426 3.960 0.011 0.000 0.294 310 G HA3 0.460 4.426 3.960 0.011 0.000 0.294 310 G C -2.851 172.067 174.900 0.030 0.000 1.380 310 G CA -0.034 45.105 45.100 0.065 0.000 0.811 310 G HN -0.198 nan 8.290 nan 0.000 0.519 311 P HA 0.139 nan 4.420 nan 0.000 0.215 311 P C 0.598 177.907 177.300 0.015 0.000 1.153 311 P CA 2.173 65.284 63.100 0.017 0.000 0.853 311 P CB 0.271 31.982 31.700 0.018 0.000 0.788 312 A N -1.517 121.314 122.820 0.018 0.000 2.359 312 A HA 0.328 4.654 4.320 0.011 0.000 0.303 312 A C 0.825 178.407 177.584 -0.003 0.000 1.066 312 A CA -0.627 51.421 52.037 0.019 0.000 0.730 312 A CB 1.098 20.120 19.000 0.037 0.000 1.211 312 A HN -0.173 nan 8.150 nan 0.000 0.439 313 K N 1.104 121.468 120.400 -0.060 0.000 2.001 313 K HA -0.233 4.094 4.320 0.011 0.000 0.214 313 K C 1.771 178.301 176.600 -0.117 0.000 1.050 313 K CA 2.212 58.386 56.287 -0.187 0.000 0.934 313 K CB 0.010 32.163 32.500 -0.578 0.000 0.718 313 K HN 0.909 nan 8.250 nan 0.000 0.443 314 E N 1.192 121.396 120.200 0.007 0.000 2.070 314 E HA -0.265 4.092 4.350 0.011 0.000 0.197 314 E C 2.034 178.678 176.600 0.073 0.000 1.004 314 E CA 1.669 58.136 56.400 0.113 0.000 0.805 314 E CB 0.065 29.912 29.700 0.246 0.000 0.744 314 E HN 0.152 nan 8.360 nan 0.000 0.451 315 K N -0.385 120.054 120.400 0.064 0.000 2.103 315 K HA -0.077 4.249 4.320 0.011 0.000 0.204 315 K C 2.014 178.645 176.600 0.052 0.000 1.052 315 K CA 0.966 57.286 56.287 0.056 0.000 0.945 315 K CB -0.126 32.404 32.500 0.050 0.000 0.722 315 K HN 0.194 nan 8.250 nan 0.000 0.443 316 A N 1.326 124.173 122.820 0.045 0.000 1.898 316 A HA -0.097 4.230 4.320 0.011 0.000 0.216 316 A C 2.032 179.665 177.584 0.082 0.000 1.181 316 A CA 1.196 53.273 52.037 0.068 0.000 0.620 316 A CB -0.488 18.553 19.000 0.067 0.000 0.819 316 A HN 0.310 nan 8.150 nan 0.000 0.442 317 I N -0.462 120.137 120.570 0.049 0.000 2.226 317 I HA -0.290 3.886 4.170 0.011 0.000 0.245 317 I C 2.456 178.651 176.117 0.130 0.000 1.100 317 I CA 1.660 63.009 61.300 0.081 0.000 1.374 317 I CB -0.255 37.736 38.000 -0.015 0.000 1.057 317 I HN 0.284 nan 8.210 nan 0.000 0.413 318 K N 0.521 120.969 120.400 0.080 0.000 2.097 318 K HA -0.126 4.201 4.320 0.011 0.000 0.205 318 K C 2.160 178.790 176.600 0.049 0.000 1.050 318 K CA 1.121 57.447 56.287 0.065 0.000 0.938 318 K CB -0.146 32.386 32.500 0.054 0.000 0.718 318 K HN 0.289 nan 8.250 nan 0.000 0.442 319 L N 1.011 122.267 121.223 0.055 0.000 2.012 319 L HA -0.217 4.130 4.340 0.011 0.000 0.210 319 L C 2.279 179.164 176.870 0.024 0.000 1.073 319 L CA 1.408 56.273 54.840 0.042 0.000 0.748 319 L CB -0.257 41.838 42.059 0.060 0.000 0.891 319 L HN 0.232 nan 8.230 nan 0.000 0.431 320 I N -0.734 119.865 120.570 0.048 0.000 2.226 320 I HA -0.231 3.946 4.170 0.011 0.000 0.245 320 I C 2.544 178.545 176.117 -0.194 0.000 1.100 320 I CA 1.363 62.641 61.300 -0.036 0.000 1.374 320 I CB -0.799 37.216 38.000 0.025 0.000 1.057 320 I HN 0.302 nan 8.210 nan 0.000 0.413 321 G N 0.751 109.489 108.800 -0.103 0.000 2.404 321 G HA2 -0.272 3.694 3.960 0.011 0.000 0.215 321 G HA3 -0.272 3.694 3.960 0.011 0.000 0.215 321 G C 1.717 176.532 174.900 -0.142 0.000 1.174 321 G CA 0.857 45.859 45.100 -0.162 0.000 0.780 321 G HN 0.318 nan 8.290 nan 0.000 0.537 322 K N 0.013 120.369 120.400 -0.074 0.000 2.044 322 K HA -0.004 4.323 4.320 0.011 0.000 0.204 322 K C 1.846 178.407 176.600 -0.066 0.000 1.049 322 K CA 1.157 57.410 56.287 -0.056 0.000 0.945 322 K CB 0.053 32.540 32.500 -0.022 0.000 0.724 322 K HN 0.086 nan 8.250 nan 0.000 0.440 323 E N -0.001 120.163 120.200 -0.059 0.000 2.474 323 E HA 0.107 4.464 4.350 0.011 0.000 0.195 323 E C 1.299 177.856 176.600 -0.072 0.000 1.039 323 E CA 0.249 56.619 56.400 -0.049 0.000 0.881 323 E CB 0.730 30.419 29.700 -0.018 0.000 0.970 323 E HN 0.439 nan 8.360 nan 0.000 0.486 324 I N -1.030 119.451 120.570 -0.148 0.000 3.859 324 I HA 0.056 4.232 4.170 0.011 0.000 0.266 324 I C 1.913 177.803 176.117 -0.378 0.000 1.132 324 I CA -0.039 61.138 61.300 -0.205 0.000 1.361 324 I CB 0.080 37.962 38.000 -0.197 0.000 1.690 324 I HN -0.066 nan 8.210 nan 0.000 0.424 325 I N 2.158 122.352 120.570 -0.626 0.000 2.226 325 I HA -0.214 3.963 4.170 0.011 0.000 0.245 325 I C 2.138 178.066 176.117 -0.315 0.000 1.100 325 I CA 1.449 62.305 61.300 -0.741 0.000 1.374 325 I CB -0.309 37.208 38.000 -0.806 0.000 1.057 325 I HN 0.183 nan 8.210 nan 0.000 0.413 326 A N 0.931 123.620 122.820 -0.218 0.000 2.150 326 A HA -0.017 4.309 4.320 0.011 0.000 0.220 326 A C 0.800 178.335 177.584 -0.083 0.000 1.356 326 A CA 0.077 52.045 52.037 -0.115 0.000 1.145 326 A CB -0.754 18.193 19.000 -0.087 0.000 0.826 326 A HN 0.310 nan 8.150 nan 0.000 0.524 327 K N 0.000 120.345 120.400 -0.092 0.000 2.780 327 K HA 0.000 4.327 4.320 0.011 0.000 0.191 327 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 327 K CB 0.000 32.506 32.500 0.009 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543