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_B 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 0.000 176.195 176.300 -0.176 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.460 32.600 -0.233 0.000 1.302 2 K N 3.086 123.360 120.400 -0.208 0.000 2.118 2 K HA 0.722 5.042 4.320 -0.002 0.000 0.264 2 K C -1.295 175.097 176.600 -0.347 0.000 1.000 2 K CA -0.303 55.938 56.287 -0.075 0.000 0.929 2 K CB 1.035 33.584 32.500 0.082 0.000 1.021 2 K HN 0.558 nan 8.250 nan 0.000 0.463 3 F N -0.267 119.708 119.950 0.040 0.000 2.529 3 F HA 0.439 4.965 4.527 -0.002 0.000 0.320 3 F C 0.590 176.528 175.800 0.231 0.000 1.118 3 F CA -0.569 57.431 58.000 -0.000 0.000 0.915 3 F CB 2.328 41.130 39.000 -0.331 0.000 1.161 3 F HN 0.594 nan 8.300 nan 0.000 0.445 4 G N 2.307 111.370 108.800 0.438 0.000 2.630 4 G HA2 0.794 4.753 3.960 -0.002 0.000 0.296 4 G HA3 0.794 4.753 3.960 -0.002 0.000 0.296 4 G C -2.014 173.064 174.900 0.297 0.000 1.285 4 G CA -0.862 44.517 45.100 0.465 0.000 0.958 4 G HN 0.709 nan 8.290 nan 0.000 0.479 5 I N -0.685 119.909 120.570 0.040 0.000 2.802 5 I HA 0.518 4.687 4.170 -0.002 0.000 0.298 5 I C -1.100 174.741 176.117 -0.460 0.000 1.176 5 I CA -0.844 60.234 61.300 -0.369 0.000 1.025 5 I CB 2.482 39.991 38.000 -0.819 0.000 1.243 5 I HN 0.594 nan 8.210 nan 0.000 0.424 6 E N 6.316 126.138 120.200 -0.631 0.000 2.195 6 E HA 0.487 4.836 4.350 -0.002 0.000 0.271 6 E C -2.052 174.132 176.600 -0.693 0.000 0.923 6 E CA -0.468 55.649 56.400 -0.473 0.000 0.790 6 E CB 1.561 31.057 29.700 -0.339 0.000 1.155 6 E HN 0.481 nan 8.360 nan 0.000 0.402 7 F N 1.949 121.928 119.950 0.048 0.000 2.565 7 F HA 0.387 4.913 4.527 -0.001 0.000 0.313 7 F C -0.423 175.420 175.800 0.070 0.000 1.091 7 F CA -1.128 56.895 58.000 0.038 0.000 0.915 7 F CB 2.088 41.120 39.000 0.054 0.000 1.208 7 F HN 0.141 nan 8.300 nan 0.000 0.453 8 V N 3.103 123.164 119.914 0.245 0.000 2.394 8 V HA 0.278 4.397 4.120 -0.002 0.000 0.282 8 V C -2.087 174.084 176.094 0.129 0.000 1.031 8 V CA -1.774 60.619 62.300 0.154 0.000 0.881 8 V CB 1.681 33.552 31.823 0.081 0.000 0.982 8 V HN 0.515 nan 8.190 nan 0.000 0.451 9 P HA 0.027 nan 4.420 nan 0.000 0.269 9 P C 0.911 178.228 177.300 0.029 0.000 1.601 9 P CA 0.315 63.453 63.100 0.063 0.000 0.831 9 P CB -0.239 31.492 31.700 0.051 0.000 1.688 10 S N -3.291 112.424 115.700 0.026 0.000 2.593 10 S HA 0.100 4.569 4.470 -0.002 0.000 0.217 10 S C 0.601 175.204 174.600 0.006 0.000 0.966 10 S CA -0.098 58.100 58.200 -0.004 0.000 0.914 10 S CB -0.182 63.002 63.200 -0.025 0.000 0.776 10 S HN 0.030 nan 8.310 nan 0.000 0.523 11 D N 2.185 122.599 120.400 0.024 0.000 2.350 11 D HA 0.544 5.184 4.640 -0.002 0.000 0.238 11 D C -2.898 173.398 176.300 -0.006 0.000 0.989 11 D CA -1.954 52.054 54.000 0.015 0.000 0.921 11 D CB 1.493 42.318 40.800 0.043 0.000 1.297 11 D HN -0.006 nan 8.370 nan 0.000 0.490 12 P HA 0.126 nan 4.420 nan 0.000 0.269 12 P C 0.063 177.335 177.300 -0.046 0.000 1.215 12 P CA -0.131 62.950 63.100 -0.032 0.000 0.780 12 P CB 0.706 32.381 31.700 -0.042 0.000 0.898 13 A N 2.505 125.304 122.820 -0.035 0.000 1.940 13 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 13 A C 1.868 179.408 177.584 -0.072 0.000 1.176 13 A CA 1.541 53.553 52.037 -0.041 0.000 0.631 13 A CB -1.478 17.511 19.000 -0.019 0.000 0.814 13 A HN 0.559 nan 8.150 nan 0.000 0.446 14 L N -0.072 121.108 121.223 -0.072 0.000 2.083 14 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 14 L C 2.259 179.050 176.870 -0.132 0.000 1.083 14 L CA 2.572 57.361 54.840 -0.085 0.000 0.752 14 L CB -0.556 41.459 42.059 -0.073 0.000 0.899 14 L HN 0.486 nan 8.230 nan 0.000 0.433 15 K N -0.591 119.710 120.400 -0.165 0.000 2.097 15 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 15 K C 2.095 178.426 176.600 -0.447 0.000 1.050 15 K CA 1.516 57.635 56.287 -0.280 0.000 0.938 15 K CB -0.160 32.197 32.500 -0.238 0.000 0.718 15 K HN 0.404 nan 8.250 nan 0.000 0.442 16 I N 1.000 121.385 120.570 -0.307 0.000 2.315 16 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 16 I C 2.407 178.304 176.117 -0.367 0.000 1.117 16 I CA 0.919 62.000 61.300 -0.366 0.000 1.404 16 I CB -0.303 37.580 38.000 -0.196 0.000 1.071 16 I HN 0.232 nan 8.210 nan 0.000 0.419 17 A N 0.409 123.102 122.820 -0.212 0.000 1.940 17 A HA -0.304 4.015 4.320 -0.002 0.000 0.219 17 A C 2.295 179.798 177.584 -0.136 0.000 1.176 17 A CA 1.775 53.730 52.037 -0.137 0.000 0.631 17 A CB -1.006 17.950 19.000 -0.073 0.000 0.814 17 A HN 0.533 nan 8.150 nan 0.000 0.446 18 Y N -0.685 119.443 120.300 -0.286 0.000 2.200 18 Y HA -0.220 4.329 4.550 -0.002 0.000 0.290 18 Y C 2.109 177.893 175.900 -0.194 0.000 1.137 18 Y CA 1.539 59.490 58.100 -0.248 0.000 1.163 18 Y CB -0.656 37.621 38.460 -0.305 0.000 0.988 18 Y HN 0.384 nan 8.280 nan 0.000 0.518 19 Y N -0.152 119.844 120.300 -0.507 0.000 2.207 19 Y HA -0.156 4.393 4.550 -0.001 0.000 0.287 19 Y C 2.718 178.339 175.900 -0.465 0.000 1.156 19 Y CA 0.900 58.629 58.100 -0.619 0.000 1.182 19 Y CB -1.432 36.475 38.460 -0.921 0.000 0.979 19 Y HN 0.229 nan 8.280 nan 0.000 0.521 20 A N -0.167 122.495 122.820 -0.263 0.000 1.898 20 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 20 A C 2.235 179.768 177.584 -0.085 0.000 1.181 20 A CA 1.847 53.845 52.037 -0.065 0.000 0.620 20 A CB -0.505 18.467 19.000 -0.047 0.000 0.819 20 A HN 0.288 nan 8.150 nan 0.000 0.442 21 K N -0.240 120.080 120.400 -0.133 0.000 2.026 21 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 21 K C 1.746 178.273 176.600 -0.122 0.000 1.048 21 K CA 1.501 57.731 56.287 -0.095 0.000 0.929 21 K CB -0.646 31.823 32.500 -0.052 0.000 0.713 21 K HN 0.288 nan 8.250 nan 0.000 0.439 22 L N 0.681 121.744 121.223 -0.266 0.000 2.042 22 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 22 L C 1.896 178.719 176.870 -0.078 0.000 1.076 22 L CA 1.991 56.695 54.840 -0.227 0.000 0.749 22 L CB -0.881 40.934 42.059 -0.407 0.000 0.893 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 S N -0.764 114.879 115.700 -0.095 0.000 2.368 23 S HA -0.242 4.227 4.470 -0.002 0.000 0.225 23 S C 1.856 176.537 174.600 0.134 0.000 1.030 23 S CA 1.397 59.549 58.200 -0.080 0.000 0.999 23 S CB -0.367 62.627 63.200 -0.344 0.000 0.844 23 S HN 0.611 nan 8.310 nan 0.000 0.459 24 E N 1.223 121.451 120.200 0.048 0.000 2.058 24 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 24 E C 2.062 178.700 176.600 0.064 0.000 0.997 24 E CA 1.191 57.626 56.400 0.058 0.000 0.801 24 E CB -0.117 29.590 29.700 0.011 0.000 0.746 24 E HN 0.584 nan 8.360 nan 0.000 0.450 25 Q N -0.483 119.341 119.800 0.041 0.000 2.224 25 Q HA -0.131 4.208 4.340 -0.002 0.000 0.203 25 Q C 1.890 177.921 176.000 0.051 0.000 0.970 25 Q CA 0.825 56.649 55.803 0.036 0.000 0.865 25 Q CB 0.110 28.861 28.738 0.022 0.000 0.922 25 Q HN 0.238 nan 8.270 nan 0.000 0.445 26 Q N -0.842 119.019 119.800 0.101 0.000 2.403 26 Q HA 0.077 4.416 4.340 -0.002 0.000 0.203 26 Q C 0.915 176.942 176.000 0.044 0.000 0.932 26 Q CA 0.841 56.707 55.803 0.105 0.000 0.945 26 Q CB 1.047 29.913 28.738 0.214 0.000 1.045 26 Q HN 0.561 nan 8.270 nan 0.000 0.511 27 G N 0.390 109.232 108.800 0.071 0.000 2.144 27 G HA2 -0.241 3.719 3.960 -0.002 0.000 0.218 27 G HA3 -0.241 3.719 3.960 -0.002 0.000 0.218 27 G C -0.154 174.740 174.900 -0.011 0.000 0.988 27 G CA -0.409 44.684 45.100 -0.011 0.000 0.659 27 G HN 0.232 nan 8.290 nan 0.000 0.522 28 F N 1.153 121.094 119.950 -0.014 0.000 2.450 28 F HA 0.374 4.900 4.527 -0.002 0.000 0.339 28 F C 1.557 177.374 175.800 0.028 0.000 1.146 28 F CA 0.275 58.297 58.000 0.037 0.000 1.267 28 F CB 0.624 39.636 39.000 0.021 0.000 1.178 28 F HN -0.003 nan 8.300 nan 0.000 0.585 29 D N -0.706 119.848 120.400 0.255 0.000 2.324 29 D HA -0.006 4.633 4.640 -0.002 0.000 0.212 29 D C 0.211 176.419 176.300 -0.154 0.000 0.984 29 D CA 1.018 55.063 54.000 0.074 0.000 0.885 29 D CB 0.309 41.210 40.800 0.168 0.000 0.996 29 D HN 0.393 nan 8.370 nan 0.000 0.505 30 H N -0.281 118.809 119.070 0.032 0.000 2.894 30 H HA 0.356 4.911 4.556 -0.002 0.000 0.367 30 H C -0.891 174.293 175.328 -0.240 0.000 1.144 30 H CA -0.678 55.234 56.048 -0.227 0.000 1.180 30 H CB 3.043 32.582 29.762 -0.371 0.000 1.758 30 H HN -0.181 nan 8.280 nan 0.000 0.541 31 V N 1.120 120.883 119.914 -0.251 0.000 2.604 31 V HA 0.579 4.698 4.120 -0.002 0.000 0.305 31 V C -1.637 174.303 176.094 -0.256 0.000 1.043 31 V CA -0.619 61.591 62.300 -0.149 0.000 0.888 31 V CB 1.640 33.487 31.823 0.040 0.000 0.995 31 V HN 0.612 nan 8.190 nan 0.000 0.429 32 W N 4.805 126.116 121.300 0.018 0.000 2.666 32 W HA 0.801 5.460 4.660 -0.001 0.000 0.334 32 W C -0.598 175.974 176.519 0.088 0.000 1.051 32 W CA -0.825 56.565 57.345 0.075 0.000 1.224 32 W CB 2.007 31.567 29.460 0.166 0.000 1.405 32 W HN 0.405 nan 8.180 nan 0.000 0.513 33 I N 2.897 123.663 120.570 0.327 0.000 2.406 33 I HA 0.225 4.394 4.170 -0.002 0.000 0.290 33 I C 0.671 176.902 176.117 0.188 0.000 0.999 33 I CA -0.922 60.515 61.300 0.228 0.000 1.124 33 I CB 1.022 39.107 38.000 0.141 0.000 1.289 33 I HN 0.448 nan 8.210 nan 0.000 0.441 34 T N 1.298 115.967 114.554 0.192 0.000 2.860 34 T HA 0.257 4.606 4.350 -0.002 0.000 0.299 34 T C -0.232 174.516 174.700 0.080 0.000 1.045 34 T CA -0.520 61.680 62.100 0.167 0.000 1.071 34 T CB 1.544 70.581 68.868 0.282 0.000 0.985 34 T HN 0.525 nan 8.240 nan 0.000 0.537 35 D N 0.571 120.924 120.400 -0.078 0.000 2.469 35 D HA 0.314 4.953 4.640 -0.002 0.000 0.251 35 D C -1.534 174.523 176.300 -0.406 0.000 1.173 35 D CA -0.476 53.434 54.000 -0.151 0.000 0.882 35 D CB 0.446 41.166 40.800 -0.133 0.000 1.129 35 D HN 0.751 nan 8.370 nan 0.000 0.549 36 H N 2.089 121.176 119.070 0.028 0.000 2.947 36 H HA 0.130 4.685 4.556 -0.002 0.000 0.354 36 H C 0.257 175.566 175.328 -0.031 0.000 1.085 36 H CA -0.847 55.218 56.048 0.029 0.000 1.253 36 H CB 1.118 30.847 29.762 -0.054 0.000 1.757 36 H HN 0.334 nan 8.280 nan 0.000 0.523 37 Y N 2.408 122.795 120.300 0.146 0.000 2.298 37 Y HA -0.268 4.281 4.550 -0.002 0.000 0.287 37 Y C 1.363 177.318 175.900 0.090 0.000 1.164 37 Y CA 1.893 60.054 58.100 0.102 0.000 1.229 37 Y CB -0.639 37.874 38.460 0.089 0.000 0.977 37 Y HN 0.690 nan 8.280 nan 0.000 0.538 38 N N -0.579 117.371 118.700 -1.251 0.000 2.494 38 N HA -0.074 4.665 4.740 -0.002 0.000 0.182 38 N C 0.143 175.471 175.510 -0.303 0.000 1.076 38 N CA 0.504 53.053 53.050 -0.835 0.000 0.908 38 N CB -0.124 37.850 38.487 -0.855 0.000 0.967 38 N HN 0.248 nan 8.380 nan 0.000 0.449 39 N N 0.382 118.975 118.700 -0.178 0.000 2.643 39 N HA 0.289 5.028 4.740 -0.002 0.000 0.305 39 N C -0.452 175.041 175.510 -0.028 0.000 1.283 39 N CA -0.642 52.364 53.050 -0.073 0.000 0.946 39 N CB 0.567 39.038 38.487 -0.027 0.000 1.149 39 N HN -0.001 nan 8.380 nan 0.000 0.600 40 R N 0.388 120.885 120.500 -0.004 0.000 2.679 40 R HA 0.019 4.358 4.340 -0.002 0.000 0.268 40 R C -0.309 176.004 176.300 0.022 0.000 1.044 40 R CA -0.119 55.988 56.100 0.012 0.000 1.105 40 R CB -0.067 30.241 30.300 0.013 0.000 0.989 40 R HN 0.529 nan 8.270 nan 0.000 0.447 41 D N 0.944 121.365 120.400 0.035 0.000 2.583 41 D HA -0.118 4.521 4.640 -0.002 0.000 0.232 41 D C 0.956 177.255 176.300 -0.002 0.000 1.128 41 D CA 0.357 54.384 54.000 0.044 0.000 0.859 41 D CB 0.843 41.692 40.800 0.082 0.000 1.169 41 D HN 0.214 nan 8.370 nan 0.000 0.481 42 V N 4.475 124.336 119.914 -0.089 0.000 2.626 42 V HA -0.226 3.893 4.120 -0.002 0.000 0.252 42 V C 0.952 176.880 176.094 -0.276 0.000 1.067 42 V CA 1.634 63.804 62.300 -0.218 0.000 1.081 42 V CB -0.673 30.920 31.823 -0.384 0.000 0.686 42 V HN 0.677 nan 8.190 nan 0.000 0.468 43 Y N 0.685 121.019 120.300 0.057 0.000 2.347 43 Y HA -0.017 4.532 4.550 -0.002 0.000 0.294 43 Y C 2.864 178.785 175.900 0.034 0.000 1.117 43 Y CA 1.206 59.334 58.100 0.047 0.000 1.184 43 Y CB -0.784 37.702 38.460 0.044 0.000 1.047 43 Y HN 0.438 nan 8.280 nan 0.000 0.546 44 S N -1.333 114.465 115.700 0.163 0.000 2.383 44 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 44 S C 1.921 176.559 174.600 0.064 0.000 1.026 44 S CA 1.662 59.920 58.200 0.097 0.000 0.981 44 S CB -1.084 62.157 63.200 0.069 0.000 0.818 44 S HN 0.379 nan 8.310 nan 0.000 0.472 45 T N 3.197 117.779 114.554 0.048 0.000 2.708 45 T HA 0.103 4.452 4.350 -0.002 0.000 0.266 45 T C 1.739 176.460 174.700 0.034 0.000 1.037 45 T CA 1.449 63.566 62.100 0.029 0.000 1.146 45 T CB -0.596 68.285 68.868 0.022 0.000 0.865 45 T HN 0.292 nan 8.240 nan 0.000 0.435 46 L N 0.804 122.055 121.223 0.046 0.000 2.127 46 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 46 L C 2.863 179.770 176.870 0.062 0.000 1.089 46 L CA 1.150 56.025 54.840 0.059 0.000 0.757 46 L CB -1.033 41.080 42.059 0.090 0.000 0.899 46 L HN 0.329 nan 8.230 nan 0.000 0.434 47 T N -0.686 113.912 114.554 0.074 0.000 2.708 47 T HA -0.196 4.153 4.350 -0.002 0.000 0.266 47 T C 1.905 176.620 174.700 0.026 0.000 1.037 47 T CA 1.633 63.765 62.100 0.053 0.000 1.146 47 T CB -0.340 68.560 68.868 0.053 0.000 0.865 47 T HN 0.316 nan 8.240 nan 0.000 0.435 48 V N 1.397 121.322 119.914 0.018 0.000 2.515 48 V HA -0.031 4.088 4.120 -0.002 0.000 0.250 48 V C 2.112 178.202 176.094 -0.006 0.000 1.058 48 V CA 1.365 63.666 62.300 0.001 0.000 1.064 48 V CB -0.795 31.023 31.823 -0.009 0.000 0.675 48 V HN 0.484 nan 8.190 nan 0.000 0.461 49 L N 0.445 121.667 121.223 -0.002 0.000 2.046 49 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 49 L C 3.020 179.886 176.870 -0.007 0.000 1.077 49 L CA 1.804 56.638 54.840 -0.010 0.000 0.747 49 L CB -1.152 40.908 42.059 0.002 0.000 0.896 49 L HN 0.478 nan 8.230 nan 0.000 0.432 50 A N 0.308 123.131 122.820 0.004 0.000 1.902 50 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 50 A C 2.229 179.812 177.584 -0.001 0.000 1.181 50 A CA 1.374 53.413 52.037 0.002 0.000 0.623 50 A CB -0.660 18.349 19.000 0.015 0.000 0.818 50 A HN 0.377 nan 8.150 nan 0.000 0.443 51 L N -0.398 120.825 121.223 -0.000 0.000 2.201 51 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 51 L C 1.211 178.077 176.870 -0.006 0.000 1.105 51 L CA 0.877 55.715 54.840 -0.003 0.000 0.775 51 L CB -0.420 41.637 42.059 -0.004 0.000 0.913 51 L HN 0.409 nan 8.230 nan 0.000 0.440 52 N N -0.223 118.472 118.700 -0.009 0.000 2.251 52 N HA 0.058 4.797 4.740 -0.002 0.000 0.217 52 N C 0.274 175.779 175.510 -0.009 0.000 1.124 52 N CA 0.305 53.350 53.050 -0.008 0.000 0.843 52 N CB 0.645 39.126 38.487 -0.011 0.000 1.024 52 N HN 0.389 nan 8.380 nan 0.000 0.501 53 T N -3.017 111.530 114.554 -0.011 0.000 2.831 53 T HA 0.486 4.835 4.350 -0.002 0.000 0.287 53 T C 0.336 175.029 174.700 -0.012 0.000 1.070 53 T CA -0.646 61.446 62.100 -0.014 0.000 1.010 53 T CB 1.804 70.659 68.868 -0.021 0.000 1.264 53 T HN -0.121 nan 8.240 nan 0.000 0.532 54 N N -0.882 117.810 118.700 -0.013 0.000 2.297 54 N HA 0.152 4.891 4.740 -0.002 0.000 0.247 54 N C 1.304 176.803 175.510 -0.017 0.000 1.138 54 N CA 0.305 53.348 53.050 -0.012 0.000 0.813 54 N CB 0.864 39.347 38.487 -0.006 0.000 1.496 54 N HN 0.657 nan 8.380 nan 0.000 0.480 55 S N -0.503 115.184 115.700 -0.022 0.000 2.663 55 S HA 0.306 4.775 4.470 -0.002 0.000 0.247 55 S C 0.406 174.973 174.600 -0.054 0.000 1.074 55 S CA -0.536 57.646 58.200 -0.030 0.000 0.955 55 S CB 0.298 63.486 63.200 -0.019 0.000 0.901 55 S HN 0.177 nan 8.310 nan 0.000 0.505 56 I N 3.145 123.682 120.570 -0.055 0.000 2.752 56 I HA 0.139 4.308 4.170 -0.002 0.000 0.287 56 I C -0.172 175.853 176.117 -0.153 0.000 1.188 56 I CA -0.200 61.045 61.300 -0.091 0.000 1.427 56 I CB 0.652 38.620 38.000 -0.053 0.000 1.365 56 I HN 0.140 nan 8.210 nan 0.000 0.585 57 K N 8.079 128.310 120.400 -0.282 0.000 2.270 57 K HA 0.445 4.764 4.320 -0.002 0.000 0.276 57 K C -0.541 175.864 176.600 -0.324 0.000 1.023 57 K CA -0.290 55.789 56.287 -0.346 0.000 0.955 57 K CB 1.081 33.209 32.500 -0.620 0.000 0.975 57 K HN 0.542 nan 8.250 nan 0.000 0.471 58 I N -2.677 117.748 120.570 -0.242 0.000 2.969 58 I HA 0.843 5.012 4.170 -0.002 0.000 0.307 58 I C -0.277 175.720 176.117 -0.200 0.000 1.149 58 I CA -0.886 60.282 61.300 -0.221 0.000 1.008 58 I CB 2.607 40.549 38.000 -0.097 0.000 1.232 58 I HN 0.688 nan 8.210 nan 0.000 0.435 59 G N 2.416 111.114 108.800 -0.170 0.000 2.325 59 G HA2 0.410 4.369 3.960 -0.002 0.000 0.297 59 G HA3 0.410 4.369 3.960 -0.002 0.000 0.297 59 G C -3.475 171.499 174.900 0.122 0.000 1.448 59 G CA -0.777 44.307 45.100 -0.027 0.000 0.838 59 G HN 0.518 nan 8.290 nan 0.000 0.579 60 P HA 0.408 nan 4.420 nan 0.000 0.275 60 P C 0.137 177.636 177.300 0.332 0.000 1.227 60 P CA 0.106 63.301 63.100 0.159 0.000 0.781 60 P CB 1.563 33.275 31.700 0.021 0.000 0.906 61 G N 2.033 110.996 108.800 0.273 0.000 3.598 61 G HA2 0.516 4.475 3.960 -0.002 0.000 0.320 61 G HA3 0.516 4.475 3.960 -0.002 0.000 0.320 61 G C -0.678 174.189 174.900 -0.055 0.000 1.560 61 G CA -0.458 44.702 45.100 0.101 0.000 0.904 61 G HN 0.474 nan 8.290 nan 0.000 0.489 62 V N -1.377 118.479 119.914 -0.096 0.000 3.078 62 V HA 0.894 5.013 4.120 -0.002 0.000 0.311 62 V C 0.086 176.171 176.094 -0.015 0.000 1.138 62 V CA -0.644 61.630 62.300 -0.043 0.000 1.007 62 V CB 1.350 33.120 31.823 -0.088 0.000 1.045 62 V HN 0.372 nan 8.190 nan 0.000 0.432 63 T N 1.743 116.323 114.554 0.044 0.000 2.891 63 T HA 0.637 4.986 4.350 -0.002 0.000 0.294 63 T C -0.122 174.656 174.700 0.129 0.000 1.065 63 T CA 0.355 62.493 62.100 0.065 0.000 0.936 63 T CB 0.934 69.862 68.868 0.100 0.000 1.415 63 T HN 1.313 nan 8.240 nan 0.000 0.572 64 N N -1.629 117.190 118.700 0.197 0.000 2.972 64 N HA 0.400 5.139 4.740 -0.002 0.000 0.262 64 N C -0.295 175.371 175.510 0.259 0.000 1.478 64 N CA -0.798 52.424 53.050 0.287 0.000 0.841 64 N CB 1.012 39.782 38.487 0.472 0.000 1.512 64 N HN 0.271 nan 8.380 nan 0.000 0.548 65 S N -1.450 114.405 115.700 0.258 0.000 2.556 65 S HA 0.155 4.624 4.470 -0.002 0.000 0.216 65 S C -0.009 174.541 174.600 -0.085 0.000 0.970 65 S CA -0.061 58.163 58.200 0.039 0.000 0.912 65 S CB -0.539 62.588 63.200 -0.121 0.000 0.790 65 S HN 0.515 nan 8.310 nan 0.000 0.504 66 Y N 1.162 121.519 120.300 0.095 0.000 2.558 66 Y HA 0.071 4.620 4.550 -0.002 0.000 0.273 66 Y C 2.799 178.616 175.900 -0.138 0.000 1.100 66 Y CA 0.836 58.895 58.100 -0.068 0.000 1.276 66 Y CB -0.642 37.654 38.460 -0.274 0.000 1.196 66 Y HN 0.328 nan 8.280 nan 0.000 0.527 67 T N -1.458 113.142 114.554 0.077 0.000 3.088 67 T HA 0.208 4.557 4.350 -0.002 0.000 0.259 67 T C 0.644 175.384 174.700 0.067 0.000 1.122 67 T CA 0.230 62.349 62.100 0.031 0.000 1.095 67 T CB 0.010 68.930 68.868 0.086 0.000 0.930 67 T HN 0.020 nan 8.240 nan 0.000 0.508 68 R N 1.153 121.706 120.500 0.088 0.000 2.584 68 R HA 0.347 4.686 4.340 -0.002 0.000 0.276 68 R C -1.097 175.246 176.300 0.072 0.000 1.046 68 R CA -0.811 55.341 56.100 0.086 0.000 0.906 68 R CB 1.245 31.622 30.300 0.127 0.000 1.215 68 R HN 0.142 nan 8.270 nan 0.000 0.449 69 N N 2.921 121.657 118.700 0.060 0.000 2.458 69 N HA -0.000 4.739 4.740 -0.002 0.000 0.258 69 N C -1.786 173.794 175.510 0.117 0.000 1.219 69 N CA -0.883 52.216 53.050 0.082 0.000 0.902 69 N CB 1.194 39.735 38.487 0.090 0.000 1.076 69 N HN 0.241 nan 8.380 nan 0.000 0.455 70 P HA -0.119 nan 4.420 nan 0.000 0.218 70 P C 0.687 178.005 177.300 0.030 0.000 1.146 70 P CA 1.416 64.632 63.100 0.194 0.000 0.813 70 P CB 0.127 32.031 31.700 0.341 0.000 0.778 71 A N -0.660 122.143 122.820 -0.028 0.000 1.930 71 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 71 A C 2.083 179.428 177.584 -0.398 0.000 1.175 71 A CA 1.217 52.884 52.037 -0.617 0.000 0.627 71 A CB -1.332 17.390 19.000 -0.463 0.000 0.815 71 A HN 0.037 nan 8.150 nan 0.000 0.443 72 I N 0.167 120.644 120.570 -0.155 0.000 2.226 72 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 72 I C 2.464 178.497 176.117 -0.140 0.000 1.100 72 I CA 1.881 63.109 61.300 -0.120 0.000 1.374 72 I CB -1.845 36.132 38.000 -0.037 0.000 1.057 72 I HN 0.235 nan 8.210 nan 0.000 0.413 73 T N 1.334 115.849 114.554 -0.066 0.000 2.746 73 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 73 T C 2.063 176.719 174.700 -0.073 0.000 1.039 73 T CA 1.540 63.634 62.100 -0.010 0.000 1.142 73 T CB -0.235 68.697 68.868 0.107 0.000 0.866 73 T HN 0.450 nan 8.240 nan 0.000 0.444 74 A N 1.060 123.800 122.820 -0.135 0.000 1.877 74 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 74 A C 2.576 180.064 177.584 -0.160 0.000 1.186 74 A CA 2.247 54.195 52.037 -0.149 0.000 0.620 74 A CB -1.146 17.671 19.000 -0.305 0.000 0.822 74 A HN 0.481 nan 8.150 nan 0.000 0.443 75 S N -0.479 115.098 115.700 -0.204 0.000 2.368 75 S HA -0.128 4.341 4.470 -0.002 0.000 0.225 75 S C 2.205 176.787 174.600 -0.031 0.000 1.030 75 S CA 1.973 60.138 58.200 -0.058 0.000 0.999 75 S CB -0.459 62.707 63.200 -0.057 0.000 0.844 75 S HN 0.563 nan 8.310 nan 0.000 0.459 76 S N 1.294 116.850 115.700 -0.240 0.000 2.345 76 S HA -0.020 4.449 4.470 -0.002 0.000 0.220 76 S C 1.754 176.181 174.600 -0.288 0.000 1.031 76 S CA 1.284 59.190 58.200 -0.491 0.000 0.996 76 S CB -0.567 61.860 63.200 -1.289 0.000 0.882 76 S HN 0.533 nan 8.310 nan 0.000 0.445 77 I N 1.989 122.483 120.570 -0.126 0.000 2.493 77 I HA -0.072 4.097 4.170 -0.002 0.000 0.254 77 I C 2.196 178.360 176.117 0.078 0.000 1.160 77 I CA 0.666 62.020 61.300 0.089 0.000 1.445 77 I CB -0.628 37.466 38.000 0.156 0.000 1.086 77 I HN 0.219 nan 8.210 nan 0.000 0.433 78 A N -1.093 121.762 122.820 0.059 0.000 1.968 78 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 78 A C 2.421 180.162 177.584 0.261 0.000 1.169 78 A CA 1.752 53.851 52.037 0.103 0.000 0.638 78 A CB -0.833 18.129 19.000 -0.064 0.000 0.812 78 A HN 0.430 nan 8.150 nan 0.000 0.446 79 S N -0.223 115.619 115.700 0.237 0.000 2.383 79 S HA -0.069 4.400 4.470 -0.002 0.000 0.227 79 S C 1.717 176.366 174.600 0.083 0.000 1.026 79 S CA 1.364 59.642 58.200 0.130 0.000 0.981 79 S CB -0.388 62.810 63.200 -0.004 0.000 0.818 79 S HN 0.549 nan 8.310 nan 0.000 0.472 80 I N 1.365 121.988 120.570 0.088 0.000 2.546 80 I HA -0.106 4.063 4.170 -0.002 0.000 0.255 80 I C 2.495 178.659 176.117 0.078 0.000 1.163 80 I CA 0.702 62.056 61.300 0.091 0.000 1.457 80 I CB -0.295 37.788 38.000 0.139 0.000 1.092 80 I HN 0.248 nan 8.210 nan 0.000 0.434 81 A N 0.356 123.230 122.820 0.090 0.000 1.898 81 A HA -0.254 4.065 4.320 -0.002 0.000 0.216 81 A C 2.295 179.924 177.584 0.074 0.000 1.181 81 A CA 1.882 53.963 52.037 0.074 0.000 0.620 81 A CB -0.525 18.520 19.000 0.076 0.000 0.819 81 A HN 0.493 nan 8.150 nan 0.000 0.442 82 E N -0.080 120.182 120.200 0.103 0.000 2.028 82 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 82 E C 1.877 178.504 176.600 0.045 0.000 0.988 82 E CA 1.287 57.740 56.400 0.088 0.000 0.799 82 E CB -0.264 29.506 29.700 0.116 0.000 0.755 82 E HN 0.617 nan 8.360 nan 0.000 0.447 83 I N 1.285 121.875 120.570 0.033 0.000 2.208 83 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 83 I C 2.469 178.596 176.117 0.016 0.000 1.097 83 I CA 1.563 62.873 61.300 0.017 0.000 1.363 83 I CB -0.246 37.763 38.000 0.015 0.000 1.051 83 I HN 0.199 nan 8.210 nan 0.000 0.413 84 S N 0.176 115.889 115.700 0.022 0.000 2.575 84 S HA 0.239 4.708 4.470 -0.002 0.000 0.215 84 S C 1.463 176.068 174.600 0.009 0.000 0.966 84 S CA 0.246 58.453 58.200 0.011 0.000 0.911 84 S CB 0.274 63.479 63.200 0.007 0.000 0.780 84 S HN 0.610 nan 8.310 nan 0.000 0.514 85 G N 0.656 109.466 108.800 0.017 0.000 2.225 85 G HA2 0.158 4.117 3.960 -0.002 0.000 0.264 85 G HA3 0.158 4.117 3.960 -0.002 0.000 0.264 85 G C 0.921 175.830 174.900 0.014 0.000 1.060 85 G CA 0.104 45.213 45.100 0.016 0.000 0.833 85 G HN 1.870 nan 8.290 nan 0.000 0.498 86 G N -1.364 107.448 108.800 0.021 0.000 2.132 86 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.228 86 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.228 86 G C 0.749 175.653 174.900 0.006 0.000 1.000 86 G CA 0.897 46.009 45.100 0.020 0.000 0.693 86 G HN 1.038 nan 8.290 nan 0.000 0.515 87 R N -0.181 120.315 120.500 -0.006 0.000 2.393 87 R HA 0.515 4.854 4.340 -0.002 0.000 0.244 87 R C 1.360 177.633 176.300 -0.045 0.000 0.920 87 R CA 0.504 56.581 56.100 -0.038 0.000 1.076 87 R CB 0.580 30.848 30.300 -0.053 0.000 1.119 87 R HN 0.550 nan 8.270 nan 0.000 0.524 88 A N 1.283 124.101 122.820 -0.003 0.000 2.354 88 A HA 0.438 4.757 4.320 -0.002 0.000 0.269 88 A C -0.284 177.315 177.584 0.026 0.000 1.109 88 A CA -0.308 51.737 52.037 0.013 0.000 0.800 88 A CB 1.071 20.107 19.000 0.060 0.000 1.045 88 A HN 0.072 nan 8.150 nan 0.000 0.489 89 V N 3.596 123.518 119.914 0.013 0.000 2.841 89 V HA 0.675 4.794 4.120 -0.002 0.000 0.310 89 V C -1.499 174.675 176.094 0.134 0.000 1.090 89 V CA -0.825 61.517 62.300 0.069 0.000 0.930 89 V CB 1.812 33.633 31.823 -0.003 0.000 1.014 89 V HN 1.028 nan 8.190 nan 0.000 0.425 90 L N 6.119 127.477 121.223 0.226 0.000 2.265 90 L HA 0.899 5.238 4.340 -0.002 0.000 0.289 90 L C 0.450 177.518 176.870 0.330 0.000 1.033 90 L CA 0.497 55.492 54.840 0.259 0.000 0.814 90 L CB 1.014 43.204 42.059 0.218 0.000 1.203 90 L HN 0.890 nan 8.230 nan 0.000 0.423 91 G N 6.014 115.016 108.800 0.336 0.000 2.347 91 G HA2 0.534 4.493 3.960 -0.002 0.000 0.314 91 G HA3 0.534 4.493 3.960 -0.002 0.000 0.314 91 G C -1.454 173.537 174.900 0.151 0.000 1.126 91 G CA -0.397 44.853 45.100 0.252 0.000 0.929 91 G HN 0.652 nan 8.290 nan 0.000 0.441 92 L N 3.017 124.317 121.223 0.129 0.000 2.385 92 L HA 0.857 5.196 4.340 -0.002 0.000 0.273 92 L C 0.420 177.341 176.870 0.085 0.000 0.990 92 L CA -0.422 54.487 54.840 0.116 0.000 0.821 92 L CB 2.054 44.196 42.059 0.139 0.000 1.279 92 L HN 0.635 nan 8.230 nan 0.000 0.412 93 G N 2.732 111.589 108.800 0.094 0.000 2.818 93 G HA2 0.543 4.502 3.960 -0.002 0.000 0.286 93 G HA3 0.543 4.502 3.960 -0.002 0.000 0.286 93 G C -2.556 172.465 174.900 0.201 0.000 1.364 93 G CA -0.803 44.354 45.100 0.095 0.000 0.938 93 G HN 0.442 nan 8.290 nan 0.000 0.490 94 P HA 0.190 nan 4.420 nan 0.000 0.240 94 P C 0.864 178.517 177.300 0.589 0.000 1.190 94 P CA 1.170 64.539 63.100 0.450 0.000 0.781 94 P CB 0.606 32.503 31.700 0.329 0.000 0.931 95 G N 1.652 110.584 108.800 0.219 0.000 2.690 95 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.686 95 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.686 95 G C -1.311 173.177 174.900 -0.687 0.000 1.277 95 G CA -0.420 44.510 45.100 -0.284 0.000 0.799 95 G HN 0.395 nan 8.290 nan 0.000 0.613 96 D N 0.836 120.686 120.400 -0.917 0.000 2.168 96 D HA 0.331 4.970 4.640 -0.002 0.000 0.246 96 D C 1.152 176.746 176.300 -1.176 0.000 1.050 96 D CA -0.641 52.861 54.000 -0.830 0.000 0.857 96 D CB 2.042 42.625 40.800 -0.362 0.000 1.169 96 D HN 0.619 nan 8.370 nan 0.000 0.453 97 K N 1.818 121.479 120.400 -1.231 0.000 2.089 97 K HA -0.274 4.045 4.320 -0.002 0.000 0.210 97 K C 1.837 178.178 176.600 -0.431 0.000 1.048 97 K CA 1.801 57.541 56.287 -0.911 0.000 0.926 97 K CB -0.248 31.922 32.500 -0.549 0.000 0.714 97 K HN 0.554 nan 8.250 nan 0.000 0.448 98 A N 0.440 123.084 122.820 -0.294 0.000 1.865 98 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 98 A C 2.217 179.762 177.584 -0.065 0.000 1.191 98 A CA 2.369 54.330 52.037 -0.127 0.000 0.623 98 A CB -1.159 17.798 19.000 -0.071 0.000 0.826 98 A HN 0.475 nan 8.150 nan 0.000 0.444 99 T N -0.312 114.199 114.554 -0.073 0.000 2.746 99 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 99 T C 1.559 176.369 174.700 0.183 0.000 1.039 99 T CA 1.482 63.652 62.100 0.117 0.000 1.142 99 T CB -0.388 68.591 68.868 0.186 0.000 0.866 99 T HN 0.360 nan 8.240 nan 0.000 0.444 100 F N 2.028 121.859 119.950 -0.199 0.000 2.186 100 F HA -0.003 4.523 4.527 -0.002 0.000 0.299 100 F C 2.266 177.960 175.800 -0.177 0.000 1.090 100 F CA -0.028 57.833 58.000 -0.233 0.000 1.307 100 F CB -1.005 37.753 39.000 -0.403 0.000 1.019 100 F HN 0.163 nan 8.300 nan 0.000 0.489 101 D N 0.164 120.584 120.400 0.034 0.000 2.097 101 D HA -0.148 4.491 4.640 -0.002 0.000 0.195 101 D C 2.376 178.667 176.300 -0.015 0.000 0.989 101 D CA 1.514 55.514 54.000 -0.000 0.000 0.827 101 D CB -0.400 40.392 40.800 -0.015 0.000 0.966 101 D HN 0.212 nan 8.370 nan 0.000 0.456 102 A N 0.666 123.477 122.820 -0.014 0.000 1.972 102 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 102 A C 2.140 179.635 177.584 -0.149 0.000 1.169 102 A CA 1.104 53.111 52.037 -0.050 0.000 0.635 102 A CB -0.480 18.521 19.000 0.002 0.000 0.810 102 A HN 0.180 nan 8.150 nan 0.000 0.446 103 M N -0.964 118.528 119.600 -0.180 0.000 2.618 103 M HA 0.163 4.642 4.480 -0.002 0.000 0.240 103 M C 1.187 177.397 176.300 -0.150 0.000 1.123 103 M CA 0.663 55.816 55.300 -0.245 0.000 1.060 103 M CB 0.087 32.532 32.600 -0.260 0.000 1.535 103 M HN 0.578 nan 8.290 nan 0.000 0.507 104 G N 2.350 111.093 108.800 -0.095 0.000 2.246 104 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.273 104 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.273 104 G C -0.174 174.682 174.900 -0.073 0.000 1.055 104 G CA -0.080 44.981 45.100 -0.065 0.000 0.851 104 G HN 0.506 nan 8.290 nan 0.000 0.500 105 I N 0.705 121.216 120.570 -0.098 0.000 2.354 105 I HA 0.557 4.726 4.170 -0.002 0.000 0.292 105 I C 0.806 176.889 176.117 -0.056 0.000 0.989 105 I CA -0.754 60.456 61.300 -0.149 0.000 1.188 105 I CB 1.873 39.607 38.000 -0.443 0.000 1.342 105 I HN 0.278 nan 8.210 nan 0.000 0.457 106 A N 6.650 129.472 122.820 0.005 0.000 2.395 106 A HA 0.076 4.395 4.320 -0.002 0.000 0.286 106 A C -0.562 177.112 177.584 0.151 0.000 1.193 106 A CA -0.221 51.868 52.037 0.087 0.000 0.852 106 A CB -0.234 18.817 19.000 0.085 0.000 1.118 106 A HN 0.756 nan 8.150 nan 0.000 0.524 107 W N 5.344 126.616 121.300 -0.048 0.000 1.839 107 W HA 0.200 4.859 4.660 -0.002 0.000 0.489 107 W C 0.701 177.228 176.519 0.015 0.000 0.789 107 W CA -0.748 56.525 57.345 -0.119 0.000 1.900 107 W CB 0.121 29.564 29.460 -0.027 0.000 1.773 107 W HN 0.597 nan 8.180 nan 0.000 0.251 108 K N 4.533 125.089 120.400 0.259 0.000 2.234 108 K HA 0.246 4.565 4.320 -0.002 0.000 0.277 108 K C 0.305 176.998 176.600 0.154 0.000 1.038 108 K CA -0.482 55.911 56.287 0.177 0.000 0.888 108 K CB 0.541 33.145 32.500 0.172 0.000 1.091 108 K HN 0.296 nan 8.250 nan 0.000 0.467 109 K N 2.515 122.925 120.400 0.016 0.000 3.689 109 K HA -0.152 4.167 4.320 -0.002 0.000 0.276 109 K C -2.138 174.460 176.600 -0.003 0.000 0.932 109 K CA -0.031 56.245 56.287 -0.019 0.000 0.758 109 K CB -0.869 31.635 32.500 0.007 0.000 1.500 109 K HN 0.573 nan 8.250 nan 0.000 0.448 110 P HA -0.223 nan 4.420 nan 0.000 0.215 110 P C 1.436 178.724 177.300 -0.020 0.000 1.157 110 P CA 0.797 63.845 63.100 -0.086 0.000 0.874 110 P CB 0.180 31.576 31.700 -0.508 0.000 0.790 111 L N -0.420 120.760 121.223 -0.072 0.000 1.970 111 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 111 L C 2.433 179.294 176.870 -0.015 0.000 1.071 111 L CA 2.336 57.152 54.840 -0.039 0.000 0.751 111 L CB -1.773 40.254 42.059 -0.054 0.000 0.889 111 L HN -0.104 nan 8.230 nan 0.000 0.432 112 A N -2.022 120.787 122.820 -0.018 0.000 1.902 112 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 112 A C 2.261 179.838 177.584 -0.011 0.000 1.181 112 A CA 2.305 54.335 52.037 -0.012 0.000 0.623 112 A CB -1.130 17.862 19.000 -0.013 0.000 0.818 112 A HN 0.501 nan 8.150 nan 0.000 0.443 113 T N -0.077 114.467 114.554 -0.017 0.000 2.652 113 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 113 T C 2.027 176.705 174.700 -0.036 0.000 1.039 113 T CA 2.091 64.153 62.100 -0.063 0.000 1.153 113 T CB -0.744 68.034 68.868 -0.150 0.000 0.863 113 T HN 0.545 nan 8.240 nan 0.000 0.428 114 T N 1.496 116.058 114.554 0.012 0.000 2.720 114 T HA -0.109 4.240 4.350 -0.002 0.000 0.268 114 T C 1.975 176.699 174.700 0.039 0.000 1.037 114 T CA 1.400 63.528 62.100 0.046 0.000 1.144 114 T CB -0.194 68.716 68.868 0.072 0.000 0.864 114 T HN 0.405 nan 8.240 nan 0.000 0.444 115 K N 0.851 121.265 120.400 0.024 0.000 2.026 115 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 115 K C 2.278 178.897 176.600 0.030 0.000 1.048 115 K CA 1.481 57.782 56.287 0.023 0.000 0.929 115 K CB -0.049 32.457 32.500 0.011 0.000 0.713 115 K HN 0.369 nan 8.250 nan 0.000 0.439 116 E N -0.097 120.118 120.200 0.026 0.000 2.077 116 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 116 E C 1.933 178.582 176.600 0.082 0.000 0.989 116 E CA 1.090 57.516 56.400 0.042 0.000 0.800 116 E CB -0.107 29.608 29.700 0.026 0.000 0.746 116 E HN 0.437 nan 8.360 nan 0.000 0.452 117 A N 1.014 123.880 122.820 0.077 0.000 1.902 117 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 117 A C 2.154 179.811 177.584 0.123 0.000 1.181 117 A CA 1.163 53.272 52.037 0.121 0.000 0.623 117 A CB -0.567 18.479 19.000 0.078 0.000 0.818 117 A HN 0.169 nan 8.150 nan 0.000 0.443 118 I N -0.864 119.760 120.570 0.090 0.000 2.394 118 I HA -0.235 3.934 4.170 -0.002 0.000 0.251 118 I C 2.718 178.874 176.117 0.066 0.000 1.136 118 I CA 1.558 62.909 61.300 0.084 0.000 1.425 118 I CB -0.161 37.881 38.000 0.069 0.000 1.079 118 I HN 0.398 nan 8.210 nan 0.000 0.425 119 Q N 1.370 121.201 119.800 0.052 0.000 2.079 119 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 119 Q C 2.170 178.171 176.000 0.002 0.000 0.974 119 Q CA 2.231 58.048 55.803 0.023 0.000 0.840 119 Q CB -0.322 28.426 28.738 0.017 0.000 0.898 119 Q HN 0.460 nan 8.270 nan 0.000 0.430 120 A N 0.197 123.040 122.820 0.039 0.000 1.877 120 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 120 A C 2.186 179.773 177.584 0.006 0.000 1.186 120 A CA 1.522 53.538 52.037 -0.033 0.000 0.620 120 A CB -0.755 18.352 19.000 0.179 0.000 0.822 120 A HN 0.461 nan 8.150 nan 0.000 0.443 121 I N -1.004 119.661 120.570 0.157 0.000 2.179 121 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 121 I C 2.774 178.964 176.117 0.120 0.000 1.088 121 I CA 1.289 62.717 61.300 0.214 0.000 1.357 121 I CB -0.331 37.763 38.000 0.157 0.000 1.051 121 I HN 0.278 nan 8.210 nan 0.000 0.409 122 R N 0.613 121.148 120.500 0.058 0.000 2.091 122 R HA -0.197 4.142 4.340 -0.002 0.000 0.238 122 R C 1.861 178.151 176.300 -0.018 0.000 1.136 122 R CA 1.781 57.896 56.100 0.026 0.000 0.959 122 R CB -0.395 29.915 30.300 0.017 0.000 0.856 122 R HN 0.393 nan 8.270 nan 0.000 0.437 123 D N -0.222 120.128 120.400 -0.084 0.000 2.144 123 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 123 D C 1.710 177.891 176.300 -0.198 0.000 0.978 123 D CA 1.097 54.992 54.000 -0.174 0.000 0.833 123 D CB -0.253 40.381 40.800 -0.276 0.000 0.961 123 D HN 0.144 nan 8.370 nan 0.000 0.470 124 F N 0.901 120.764 119.950 -0.145 0.000 2.075 124 F HA -0.088 4.438 4.527 -0.002 0.000 0.297 124 F C 2.484 178.184 175.800 -0.166 0.000 1.113 124 F CA 0.649 58.542 58.000 -0.179 0.000 1.218 124 F CB -0.249 38.625 39.000 -0.209 0.000 0.984 124 F HN -0.119 nan 8.300 nan 0.000 0.472 125 I N -1.014 119.603 120.570 0.078 0.000 2.335 125 I HA -0.333 3.836 4.170 -0.002 0.000 0.251 125 I C 2.419 178.513 176.117 -0.039 0.000 1.129 125 I CA 1.329 62.621 61.300 -0.014 0.000 1.402 125 I CB -0.460 37.548 38.000 0.013 0.000 1.069 125 I HN 0.079 nan 8.210 nan 0.000 0.424 126 S N -0.178 115.503 115.700 -0.032 0.000 2.561 126 S HA 0.050 4.519 4.470 -0.002 0.000 0.225 126 S C 1.526 176.094 174.600 -0.052 0.000 0.977 126 S CA 0.879 59.055 58.200 -0.040 0.000 0.926 126 S CB -0.224 62.950 63.200 -0.043 0.000 0.769 126 S HN 0.713 nan 8.310 nan 0.000 0.533 127 G N 0.866 109.628 108.800 -0.062 0.000 2.175 127 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.244 127 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.244 127 G C -0.027 174.834 174.900 -0.065 0.000 0.982 127 G CA 0.183 45.247 45.100 -0.061 0.000 0.641 127 G HN 0.540 nan 8.290 nan 0.000 0.527 128 K N 0.084 120.427 120.400 -0.095 0.000 2.138 128 K HA 0.468 4.787 4.320 -0.002 0.000 0.251 128 K C 0.409 176.920 176.600 -0.148 0.000 1.015 128 K CA -0.402 55.816 56.287 -0.115 0.000 0.917 128 K CB 0.784 33.200 32.500 -0.139 0.000 1.021 128 K HN 0.150 nan 8.250 nan 0.000 0.485 129 K N 1.366 121.694 120.400 -0.120 0.000 2.276 129 K HA 0.142 4.461 4.320 -0.002 0.000 0.285 129 K C -1.064 175.422 176.600 -0.189 0.000 1.062 129 K CA -0.379 55.839 56.287 -0.116 0.000 0.918 129 K CB 0.751 33.217 32.500 -0.056 0.000 1.055 129 K HN 0.246 nan 8.250 nan 0.000 0.477 130 V N 3.781 123.513 119.914 -0.304 0.000 2.407 130 V HA 0.307 4.426 4.120 -0.002 0.000 0.278 130 V C -0.471 175.549 176.094 -0.124 0.000 1.037 130 V CA -0.506 61.570 62.300 -0.374 0.000 0.900 130 V CB 1.411 32.671 31.823 -0.937 0.000 0.983 130 V HN 0.807 nan 8.190 nan 0.000 0.459 131 S N 6.258 121.926 115.700 -0.053 0.000 2.707 131 S HA 0.755 5.224 4.470 -0.002 0.000 0.303 131 S C -0.598 174.030 174.600 0.047 0.000 1.132 131 S CA -0.542 57.678 58.200 0.034 0.000 1.046 131 S CB 1.075 64.281 63.200 0.010 0.000 1.004 131 S HN 0.674 nan 8.310 nan 0.000 0.483 132 M N 2.107 121.768 119.600 0.101 0.000 2.531 132 M HA 0.424 4.903 4.480 -0.002 0.000 0.286 132 M C -1.460 174.857 176.300 0.030 0.000 1.232 132 M CA -0.545 54.798 55.300 0.071 0.000 0.877 132 M CB 2.550 35.229 32.600 0.132 0.000 1.726 132 M HN 0.527 nan 8.290 nan 0.000 0.463 133 D N 1.010 121.414 120.400 0.008 0.000 2.968 133 D HA 0.370 5.009 4.640 -0.002 0.000 0.301 133 D C -0.098 176.193 176.300 -0.015 0.000 1.226 133 D CA -0.044 53.948 54.000 -0.014 0.000 0.746 133 D CB 0.699 41.492 40.800 -0.010 0.000 1.278 133 D HN 0.701 nan 8.370 nan 0.000 0.544 134 G N 0.146 108.935 108.800 -0.018 0.000 2.563 134 G HA2 0.155 4.114 3.960 -0.002 0.000 0.283 134 G HA3 0.155 4.114 3.960 -0.002 0.000 0.283 134 G C 0.875 175.760 174.900 -0.025 0.000 1.309 134 G CA -0.473 44.618 45.100 -0.016 0.000 1.022 134 G HN 0.438 nan 8.290 nan 0.000 0.501 135 E N -1.350 118.838 120.200 -0.020 0.000 2.482 135 E HA 0.006 4.355 4.350 -0.002 0.000 0.196 135 E C 0.971 177.556 176.600 -0.025 0.000 1.047 135 E CA 0.592 56.980 56.400 -0.020 0.000 0.869 135 E CB 0.035 29.727 29.700 -0.013 0.000 0.836 135 E HN 0.310 nan 8.360 nan 0.000 0.520 136 M N -0.034 119.544 119.600 -0.037 0.000 1.957 136 M HA 0.345 4.824 4.480 -0.002 0.000 0.281 136 M C 0.169 176.416 176.300 -0.088 0.000 1.076 136 M CA 0.174 55.443 55.300 -0.052 0.000 1.083 136 M CB 1.026 33.596 32.600 -0.050 0.000 1.933 136 M HN -0.011 nan 8.290 nan 0.000 0.667 137 I N 1.729 122.248 120.570 -0.086 0.000 2.509 137 I HA 0.345 4.514 4.170 -0.002 0.000 0.293 137 I C -0.393 175.620 176.117 -0.173 0.000 1.020 137 I CA -0.540 60.676 61.300 -0.140 0.000 1.088 137 I CB 2.225 40.197 38.000 -0.046 0.000 1.267 137 I HN 0.034 nan 8.210 nan 0.000 0.430 138 K N 5.865 126.043 120.400 -0.369 0.000 2.498 138 K HA 0.706 5.025 4.320 -0.002 0.000 0.254 138 K C -2.057 174.160 176.600 -0.639 0.000 0.933 138 K CA -0.557 55.540 56.287 -0.318 0.000 0.806 138 K CB 2.178 34.570 32.500 -0.180 0.000 1.301 138 K HN 0.398 nan 8.250 nan 0.000 0.432 139 F N 0.648 120.608 119.950 0.016 0.000 2.601 139 F HA 0.587 5.113 4.527 -0.002 0.000 0.309 139 F C -0.786 175.019 175.800 0.009 0.000 1.089 139 F CA -0.883 57.137 58.000 0.033 0.000 0.940 139 F CB 2.900 41.924 39.000 0.040 0.000 1.273 139 F HN 0.730 nan 8.300 nan 0.000 0.450 140 A N 1.734 124.686 122.820 0.220 0.000 2.842 140 A HA 0.579 4.898 4.320 -0.002 0.000 0.339 140 A C 0.515 178.163 177.584 0.107 0.000 1.177 140 A CA -0.020 52.087 52.037 0.117 0.000 0.797 140 A CB -0.084 18.959 19.000 0.072 0.000 1.094 140 A HN 1.618 nan 8.150 nan 0.000 0.474 141 G N 0.446 109.295 108.800 0.081 0.000 2.147 141 G HA2 0.138 4.097 3.960 -0.002 0.000 0.244 141 G HA3 0.138 4.097 3.960 -0.002 0.000 0.244 141 G C 0.596 175.537 174.900 0.069 0.000 1.005 141 G CA 0.317 45.447 45.100 0.050 0.000 0.713 141 G HN 2.060 nan 8.290 nan 0.000 0.515 142 A N -0.360 122.528 122.820 0.114 0.000 2.425 142 A HA 0.709 5.028 4.320 -0.002 0.000 0.242 142 A C 0.543 178.213 177.584 0.143 0.000 1.077 142 A CA 1.138 53.284 52.037 0.182 0.000 0.781 142 A CB 0.660 19.863 19.000 0.339 0.000 1.020 142 A HN 1.097 nan 8.150 nan 0.000 0.494 143 K N 2.008 122.534 120.400 0.209 0.000 2.569 143 K HA 0.396 4.715 4.320 -0.002 0.000 0.259 143 K C -1.464 175.222 176.600 0.143 0.000 0.932 143 K CA -0.631 55.755 56.287 0.165 0.000 0.833 143 K CB 0.940 33.472 32.500 0.052 0.000 1.340 143 K HN 0.691 nan 8.250 nan 0.000 0.429 144 L N 2.485 123.785 121.223 0.127 0.000 2.452 144 L HA 0.257 4.596 4.340 -0.002 0.000 0.267 144 L C 1.071 177.954 176.870 0.021 0.000 1.188 144 L CA 0.079 54.919 54.840 -0.000 0.000 0.821 144 L CB 1.070 43.010 42.059 -0.199 0.000 1.102 144 L HN 0.923 nan 8.230 nan 0.000 0.470 145 A N 3.136 126.029 122.820 0.120 0.000 2.430 145 A HA 0.323 4.642 4.320 -0.002 0.000 0.243 145 A C -0.026 177.709 177.584 0.251 0.000 1.254 145 A CA -0.208 51.922 52.037 0.156 0.000 0.914 145 A CB -0.138 18.952 19.000 0.150 0.000 0.998 145 A HN 0.615 nan 8.150 nan 0.000 0.515 146 F N -2.784 117.166 119.950 -0.001 0.000 2.643 146 F HA 0.712 5.238 4.527 -0.001 0.000 0.314 146 F C -0.582 175.219 175.800 0.003 0.000 1.096 146 F CA -1.388 56.611 58.000 -0.003 0.000 0.953 146 F CB 1.145 40.139 39.000 -0.011 0.000 1.345 146 F HN -0.273 nan 8.300 nan 0.000 0.468 147 K N 1.095 121.507 120.400 0.020 0.000 2.201 147 K HA 0.603 4.922 4.320 -0.002 0.000 0.278 147 K C 0.307 176.844 176.600 -0.104 0.000 1.027 147 K CA -0.188 56.047 56.287 -0.087 0.000 0.909 147 K CB 1.811 34.310 32.500 -0.002 0.000 1.062 147 K HN 0.830 nan 8.250 nan 0.000 0.465 148 A N 3.014 125.731 122.820 -0.172 0.000 2.081 148 A HA 0.241 4.560 4.320 -0.002 0.000 0.214 148 A C 0.994 178.566 177.584 -0.020 0.000 1.158 148 A CA 0.984 52.954 52.037 -0.113 0.000 0.724 148 A CB -0.535 18.372 19.000 -0.154 0.000 0.826 148 A HN 1.001 nan 8.150 nan 0.000 0.463 149 G N -0.357 108.435 108.800 -0.015 0.000 2.698 149 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.233 149 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.233 149 G C -0.408 174.498 174.900 0.010 0.000 1.352 149 G CA -0.119 44.985 45.100 0.007 0.000 0.879 149 G HN 0.504 nan 8.290 nan 0.000 0.567 150 N N 0.103 118.817 118.700 0.023 0.000 2.455 150 N HA 0.552 5.291 4.740 -0.002 0.000 0.280 150 N C -0.241 175.299 175.510 0.050 0.000 1.055 150 N CA -0.105 52.965 53.050 0.033 0.000 0.961 150 N CB 0.771 39.279 38.487 0.036 0.000 1.121 150 N HN 0.472 nan 8.380 nan 0.000 0.476 151 I N 4.098 124.705 120.570 0.062 0.000 2.466 151 I HA 0.277 4.446 4.170 -0.002 0.000 0.279 151 I C -2.244 173.948 176.117 0.125 0.000 1.033 151 I CA -1.866 59.488 61.300 0.089 0.000 1.123 151 I CB 1.938 39.988 38.000 0.082 0.000 1.237 151 I HN 0.187 nan 8.210 nan 0.000 0.460 152 P HA 0.246 nan 4.420 nan 0.000 0.269 152 P C -0.659 176.820 177.300 0.298 0.000 1.209 152 P CA 0.092 63.334 63.100 0.237 0.000 0.776 152 P CB 0.762 32.666 31.700 0.340 0.000 0.876 153 I N 2.714 123.451 120.570 0.277 0.000 2.418 153 I HA 0.292 4.461 4.170 -0.002 0.000 0.287 153 I C -0.677 175.630 176.117 0.317 0.000 1.008 153 I CA -0.772 60.701 61.300 0.289 0.000 1.104 153 I CB 1.121 39.223 38.000 0.169 0.000 1.264 153 I HN 0.252 nan 8.210 nan 0.000 0.438 154 Y N 5.757 126.139 120.300 0.136 0.000 2.377 154 Y HA 0.527 5.076 4.550 -0.002 0.000 0.339 154 Y C 0.148 176.059 175.900 0.020 0.000 1.011 154 Y CA -0.829 57.316 58.100 0.075 0.000 1.093 154 Y CB 1.885 40.387 38.460 0.071 0.000 1.201 154 Y HN 0.399 nan 8.280 nan 0.000 0.455 155 M N 1.848 121.499 119.600 0.085 0.000 2.363 155 M HA 0.502 4.981 4.480 -0.002 0.000 0.343 155 M C 0.349 176.641 176.300 -0.013 0.000 1.165 155 M CA -0.613 54.711 55.300 0.040 0.000 1.046 155 M CB 1.450 34.061 32.600 0.018 0.000 1.648 155 M HN 0.886 nan 8.290 nan 0.000 0.452 156 G N 1.852 110.630 108.800 -0.036 0.000 2.338 156 G HA2 0.725 4.684 3.960 -0.002 0.000 0.298 156 G HA3 0.725 4.684 3.960 -0.002 0.000 0.298 156 G C -1.318 173.556 174.900 -0.043 0.000 1.140 156 G CA -0.376 44.665 45.100 -0.098 0.000 0.860 156 G HN 0.841 nan 8.290 nan 0.000 0.470 157 A N 2.192 124.983 122.820 -0.047 0.000 2.566 157 A HA 0.700 5.019 4.320 -0.002 0.000 0.297 157 A C -0.009 177.557 177.584 -0.029 0.000 1.059 157 A CA -0.493 51.530 52.037 -0.023 0.000 0.691 157 A CB 1.934 20.922 19.000 -0.020 0.000 1.282 157 A HN 0.504 nan 8.150 nan 0.000 0.401 158 Q N 0.700 120.490 119.800 -0.017 0.000 2.620 158 Q HA 0.194 4.533 4.340 -0.002 0.000 0.232 158 Q C 1.185 177.171 176.000 -0.023 0.000 0.836 158 Q CA 1.011 56.802 55.803 -0.020 0.000 0.938 158 Q CB 0.303 29.043 28.738 0.004 0.000 1.242 158 Q HN 1.019 nan 8.270 nan 0.000 0.624 159 G N 2.667 111.460 108.800 -0.012 0.000 2.544 159 G HA2 0.145 4.104 3.960 -0.002 0.000 0.242 159 G HA3 0.145 4.104 3.960 -0.002 0.000 0.242 159 G C -1.674 173.211 174.900 -0.025 0.000 1.247 159 G CA -0.655 44.434 45.100 -0.017 0.000 0.840 159 G HN 0.038 nan 8.290 nan 0.000 0.578 160 P HA -0.134 nan 4.420 nan 0.000 0.216 160 P C 1.341 178.626 177.300 -0.025 0.000 1.150 160 P CA 1.337 64.422 63.100 -0.025 0.000 0.837 160 P CB 0.309 31.995 31.700 -0.023 0.000 0.786 161 K N -1.174 119.210 120.400 -0.027 0.000 2.031 161 K HA 0.006 4.325 4.320 -0.002 0.000 0.205 161 K C 2.439 179.023 176.600 -0.026 0.000 1.049 161 K CA 1.063 57.333 56.287 -0.028 0.000 0.939 161 K CB -0.381 32.097 32.500 -0.035 0.000 0.717 161 K HN 0.009 nan 8.250 nan 0.000 0.438 162 M N 0.955 120.538 119.600 -0.028 0.000 2.108 162 M HA -0.159 4.320 4.480 -0.002 0.000 0.261 162 M C 2.222 178.512 176.300 -0.017 0.000 1.066 162 M CA 1.551 56.839 55.300 -0.020 0.000 1.107 162 M CB -0.803 31.788 32.600 -0.015 0.000 1.356 162 M HN 0.168 nan 8.290 nan 0.000 0.406 163 L N -0.533 120.677 121.223 -0.021 0.000 2.042 163 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 163 L C 2.464 179.324 176.870 -0.017 0.000 1.076 163 L CA 1.443 56.271 54.840 -0.021 0.000 0.749 163 L CB -0.552 41.491 42.059 -0.026 0.000 0.893 163 L HN 0.386 nan 8.230 nan 0.000 0.432 164 E N 0.096 120.286 120.200 -0.017 0.000 2.072 164 E HA -0.260 4.089 4.350 -0.002 0.000 0.191 164 E C 2.186 178.778 176.600 -0.014 0.000 0.985 164 E CA 0.979 57.370 56.400 -0.015 0.000 0.801 164 E CB -0.005 29.686 29.700 -0.015 0.000 0.750 164 E HN 0.276 nan 8.360 nan 0.000 0.452 165 L N 0.840 122.055 121.223 -0.014 0.000 2.046 165 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 165 L C 2.197 179.061 176.870 -0.010 0.000 1.077 165 L CA 2.159 56.993 54.840 -0.010 0.000 0.747 165 L CB -0.686 41.368 42.059 -0.008 0.000 0.896 165 L HN 0.148 nan 8.230 nan 0.000 0.432 166 A N -0.468 122.345 122.820 -0.013 0.000 1.908 166 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 166 A C 2.340 179.907 177.584 -0.027 0.000 1.181 166 A CA 1.567 53.592 52.037 -0.020 0.000 0.627 166 A CB -1.598 17.387 19.000 -0.025 0.000 0.818 166 A HN 0.535 nan 8.150 nan 0.000 0.445 167 G N -0.837 107.949 108.800 -0.022 0.000 2.443 167 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 167 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 167 G C 1.449 176.338 174.900 -0.018 0.000 1.131 167 G CA 1.053 46.140 45.100 -0.022 0.000 0.775 167 G HN 0.682 nan 8.290 nan 0.000 0.547 168 E N 0.058 120.249 120.200 -0.015 0.000 2.170 168 E HA 0.028 4.377 4.350 -0.002 0.000 0.191 168 E C 2.278 178.873 176.600 -0.010 0.000 0.981 168 E CA 0.997 57.390 56.400 -0.011 0.000 0.830 168 E CB -0.055 29.640 29.700 -0.009 0.000 0.775 168 E HN 0.643 nan 8.360 nan 0.000 0.470 169 I N -3.712 116.853 120.570 -0.010 0.000 4.592 169 I HA 0.447 4.616 4.170 -0.002 0.000 0.329 169 I C 0.666 176.779 176.117 -0.006 0.000 1.309 169 I CA -0.449 60.848 61.300 -0.004 0.000 1.243 169 I CB 0.645 38.648 38.000 0.005 0.000 1.241 169 I HN -0.087 nan 8.210 nan 0.000 0.434 170 A N 1.476 124.283 122.820 -0.022 0.000 2.264 170 A HA 0.396 4.715 4.320 -0.002 0.000 0.304 170 A C 0.266 177.798 177.584 -0.086 0.000 1.100 170 A CA -0.234 51.779 52.037 -0.040 0.000 0.839 170 A CB 0.426 19.395 19.000 -0.052 0.000 1.121 170 A HN 0.306 nan 8.150 nan 0.000 0.496 171 D N -0.131 120.193 120.400 -0.127 0.000 2.346 171 D HA 0.243 4.882 4.640 -0.002 0.000 0.206 171 D C 0.707 176.732 176.300 -0.458 0.000 1.001 171 D CA 1.422 55.313 54.000 -0.181 0.000 0.871 171 D CB 0.579 41.343 40.800 -0.060 0.000 0.943 171 D HN 0.697 nan 8.370 nan 0.000 0.518 172 G N -0.275 108.102 108.800 -0.707 0.000 2.646 172 G HA2 0.463 4.422 3.960 -0.002 0.000 0.291 172 G HA3 0.463 4.422 3.960 -0.002 0.000 0.291 172 G C -1.687 172.938 174.900 -0.459 0.000 1.445 172 G CA -0.474 44.047 45.100 -0.964 0.000 0.814 172 G HN -0.077 nan 8.290 nan 0.000 0.495 173 V N 0.907 120.705 119.914 -0.195 0.000 2.483 173 V HA 0.462 4.581 4.120 -0.002 0.000 0.297 173 V C -0.159 175.949 176.094 0.023 0.000 1.027 173 V CA -0.616 61.656 62.300 -0.047 0.000 0.855 173 V CB 1.498 33.308 31.823 -0.023 0.000 0.995 173 V HN 0.639 nan 8.190 nan 0.000 0.424 174 L N 6.068 127.272 121.223 -0.031 0.000 2.268 174 L HA 0.541 4.880 4.340 -0.002 0.000 0.289 174 L C -0.518 176.309 176.870 -0.072 0.000 1.064 174 L CA -0.072 54.697 54.840 -0.118 0.000 0.824 174 L CB 0.711 42.494 42.059 -0.461 0.000 1.202 174 L HN 0.516 nan 8.230 nan 0.000 0.433 175 I N 3.026 123.642 120.570 0.078 0.000 2.330 175 I HA 0.161 4.330 4.170 -0.002 0.000 0.289 175 I C 0.256 176.463 176.117 0.150 0.000 1.001 175 I CA -0.415 60.928 61.300 0.072 0.000 1.193 175 I CB 1.256 39.294 38.000 0.063 0.000 1.345 175 I HN 0.467 nan 8.210 nan 0.000 0.461 176 N N 5.752 124.501 118.700 0.082 0.000 3.027 176 N HA 0.366 5.105 4.740 -0.002 0.000 0.309 176 N C -0.450 175.155 175.510 0.158 0.000 1.222 176 N CA 0.070 53.213 53.050 0.155 0.000 1.187 176 N CB 0.203 38.749 38.487 0.097 0.000 1.458 176 N HN 0.743 nan 8.380 nan 0.000 0.535 177 A N -0.585 122.373 122.820 0.230 0.000 2.593 177 A HA 0.730 5.049 4.320 -0.002 0.000 0.290 177 A C 0.140 178.007 177.584 0.471 0.000 1.126 177 A CA -0.599 51.578 52.037 0.233 0.000 0.695 177 A CB 1.083 20.011 19.000 -0.120 0.000 1.290 177 A HN 0.218 nan 8.150 nan 0.000 0.414 178 S N -0.913 115.045 115.700 0.430 0.000 2.684 178 S HA 0.193 4.662 4.470 -0.002 0.000 0.268 178 S C 0.033 174.813 174.600 0.300 0.000 1.075 178 S CA -0.104 58.308 58.200 0.354 0.000 1.184 178 S CB 0.004 63.322 63.200 0.197 0.000 1.129 178 S HN 0.755 nan 8.310 nan 0.000 0.630 179 H N 1.941 121.161 119.070 0.250 0.000 2.472 179 H HA 0.322 4.877 4.556 -0.002 0.000 0.338 179 H C -2.432 173.090 175.328 0.324 0.000 1.133 179 H CA -1.807 54.346 56.048 0.175 0.000 1.216 179 H CB 2.065 31.832 29.762 0.008 0.000 1.497 179 H HN -0.170 nan 8.280 nan 0.000 0.500 180 P HA -0.187 nan 4.420 nan 0.000 0.216 180 P C 1.194 178.674 177.300 0.300 0.000 1.154 180 P CA 1.793 64.967 63.100 0.123 0.000 0.865 180 P CB 0.359 32.009 31.700 -0.084 0.000 0.789 181 K N -0.626 120.065 120.400 0.484 0.000 2.074 181 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 181 K C 1.660 178.345 176.600 0.143 0.000 1.048 181 K CA 1.655 58.098 56.287 0.261 0.000 0.926 181 K CB -0.621 31.959 32.500 0.133 0.000 0.713 181 K HN 0.248 nan 8.250 nan 0.000 0.444 182 D N 0.183 120.693 120.400 0.184 0.000 2.117 182 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 182 D C 1.756 177.948 176.300 -0.180 0.000 0.982 182 D CA 1.173 55.158 54.000 -0.026 0.000 0.828 182 D CB -0.222 40.534 40.800 -0.073 0.000 0.967 182 D HN 0.158 nan 8.370 nan 0.000 0.464 183 F N 1.178 121.179 119.950 0.086 0.000 2.558 183 F HA 0.022 4.548 4.527 -0.002 0.000 0.298 183 F C 2.432 178.251 175.800 0.033 0.000 1.119 183 F CA 0.411 58.440 58.000 0.050 0.000 1.451 183 F CB -0.040 38.982 39.000 0.036 0.000 1.091 183 F HN -0.104 nan 8.300 nan 0.000 0.563 184 E N 0.212 120.507 120.200 0.158 0.000 2.072 184 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 184 E C 2.282 178.911 176.600 0.048 0.000 0.985 184 E CA 1.140 57.597 56.400 0.096 0.000 0.801 184 E CB -0.030 29.717 29.700 0.078 0.000 0.750 184 E HN 0.147 nan 8.360 nan 0.000 0.452 185 V N 0.873 120.796 119.914 0.016 0.000 2.358 185 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 185 V C 2.301 178.384 176.094 -0.018 0.000 1.047 185 V CA 1.727 64.020 62.300 -0.011 0.000 1.035 185 V CB -0.632 31.170 31.823 -0.035 0.000 0.658 185 V HN 0.394 nan 8.190 nan 0.000 0.452 186 A N -0.128 122.668 122.820 -0.040 0.000 1.902 186 A HA -0.168 4.152 4.320 -0.002 0.000 0.217 186 A C 2.375 179.968 177.584 0.015 0.000 1.181 186 A CA 2.089 54.102 52.037 -0.040 0.000 0.623 186 A CB -0.727 18.206 19.000 -0.113 0.000 0.818 186 A HN 0.336 nan 8.150 nan 0.000 0.443 187 V N 0.164 120.112 119.914 0.056 0.000 2.490 187 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 187 V C 2.593 178.704 176.094 0.029 0.000 1.061 187 V CA 2.089 64.423 62.300 0.058 0.000 1.064 187 V CB -0.678 31.191 31.823 0.077 0.000 0.670 187 V HN 0.489 nan 8.190 nan 0.000 0.461 188 E N -0.273 119.939 120.200 0.020 0.000 2.047 188 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 188 E C 2.401 179.002 176.600 0.002 0.000 0.987 188 E CA 0.976 57.382 56.400 0.010 0.000 0.799 188 E CB -0.284 29.420 29.700 0.006 0.000 0.752 188 E HN 0.523 nan 8.360 nan 0.000 0.449 189 Q N 0.279 120.078 119.800 -0.002 0.000 2.096 189 Q HA -0.081 4.258 4.340 -0.002 0.000 0.204 189 Q C 2.451 178.447 176.000 -0.006 0.000 0.982 189 Q CA 0.868 56.667 55.803 -0.008 0.000 0.850 189 Q CB -0.377 28.352 28.738 -0.015 0.000 0.901 189 Q HN 0.380 nan 8.270 nan 0.000 0.422 190 I N 0.440 121.009 120.570 -0.002 0.000 2.315 190 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 190 I C 2.492 178.607 176.117 -0.003 0.000 1.117 190 I CA 0.980 62.278 61.300 -0.003 0.000 1.404 190 I CB -0.180 37.822 38.000 0.003 0.000 1.071 190 I HN 0.170 nan 8.210 nan 0.000 0.419 191 K N 1.277 121.677 120.400 0.001 0.000 2.057 191 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 191 K C 2.108 178.707 176.600 -0.003 0.000 1.050 191 K CA 1.385 57.672 56.287 0.000 0.000 0.935 191 K CB 0.100 32.603 32.500 0.004 0.000 0.715 191 K HN 0.133 nan 8.250 nan 0.000 0.439 192 K N -0.487 119.910 120.400 -0.004 0.000 2.026 192 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 192 K C 2.090 178.686 176.600 -0.007 0.000 1.048 192 K CA 1.517 57.800 56.287 -0.005 0.000 0.929 192 K CB -0.302 32.194 32.500 -0.006 0.000 0.713 192 K HN 0.315 nan 8.250 nan 0.000 0.439 193 G N 0.606 109.401 108.800 -0.008 0.000 2.422 193 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 193 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 193 G C 1.578 176.473 174.900 -0.009 0.000 1.146 193 G CA 0.895 45.989 45.100 -0.009 0.000 0.769 193 G HN 0.361 nan 8.290 nan 0.000 0.547 194 A N 0.844 123.659 122.820 -0.009 0.000 1.902 194 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 194 A C 2.159 179.739 177.584 -0.007 0.000 1.181 194 A CA 1.882 53.913 52.037 -0.009 0.000 0.623 194 A CB -0.333 18.661 19.000 -0.009 0.000 0.818 194 A HN 0.447 nan 8.150 nan 0.000 0.443 195 E N -0.616 119.581 120.200 -0.006 0.000 2.107 195 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 195 E C 2.024 178.621 176.600 -0.005 0.000 0.982 195 E CA 1.236 57.633 56.400 -0.005 0.000 0.809 195 E CB -0.103 29.595 29.700 -0.004 0.000 0.756 195 E HN 0.648 nan 8.360 nan 0.000 0.459 196 K N 0.774 121.171 120.400 -0.006 0.000 2.211 196 K HA -0.111 4.208 4.320 -0.002 0.000 0.204 196 K C 1.619 178.215 176.600 -0.006 0.000 1.047 196 K CA 1.319 57.602 56.287 -0.006 0.000 0.935 196 K CB 0.037 32.533 32.500 -0.007 0.000 0.728 196 K HN 0.080 nan 8.250 nan 0.000 0.452 197 A N -0.426 122.391 122.820 -0.006 0.000 2.308 197 A HA 0.305 4.624 4.320 -0.002 0.000 0.217 197 A C 1.227 178.808 177.584 -0.005 0.000 1.216 197 A CA 0.443 52.476 52.037 -0.006 0.000 0.864 197 A CB -0.092 18.904 19.000 -0.007 0.000 0.902 197 A HN 0.469 nan 8.150 nan 0.000 0.499 198 G N 0.275 109.072 108.800 -0.005 0.000 2.160 198 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.251 198 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.251 198 G C 0.127 175.025 174.900 -0.004 0.000 1.008 198 G CA 0.603 45.701 45.100 -0.004 0.000 0.724 198 G HN 0.990 nan 8.290 nan 0.000 0.514 199 R N -0.529 119.968 120.500 -0.005 0.000 2.758 199 R HA 0.682 5.021 4.340 -0.002 0.000 0.265 199 R C -0.374 175.923 176.300 -0.005 0.000 1.016 199 R CA -0.950 55.147 56.100 -0.005 0.000 1.040 199 R CB 0.854 31.150 30.300 -0.007 0.000 1.152 199 R HN 0.031 nan 8.270 nan 0.000 0.503 200 D N 2.091 122.489 120.400 -0.004 0.000 2.358 200 D HA 0.064 4.703 4.640 -0.002 0.000 0.258 200 D C -1.294 175.002 176.300 -0.006 0.000 1.223 200 D CA -2.285 51.713 54.000 -0.003 0.000 0.886 200 D CB 1.075 41.874 40.800 -0.001 0.000 1.120 200 D HN 0.370 nan 8.370 nan 0.000 0.482 201 P HA -0.162 nan 4.420 nan 0.000 0.221 201 P C 0.867 178.162 177.300 -0.008 0.000 1.145 201 P CA 0.789 63.885 63.100 -0.007 0.000 0.795 201 P CB 0.032 31.730 31.700 -0.003 0.000 0.775 202 S N -1.365 114.333 115.700 -0.005 0.000 2.660 202 S HA 0.034 4.503 4.470 -0.002 0.000 0.223 202 S C 1.649 176.246 174.600 -0.005 0.000 0.963 202 S CA 0.120 58.318 58.200 -0.003 0.000 0.932 202 S CB -0.734 62.467 63.200 0.000 0.000 0.775 202 S HN 0.191 nan 8.310 nan 0.000 0.531 203 E N 0.836 121.030 120.200 -0.010 0.000 2.230 203 E HA 0.062 4.411 4.350 -0.002 0.000 0.192 203 E C 0.751 177.333 176.600 -0.031 0.000 0.987 203 E CA 0.482 56.875 56.400 -0.012 0.000 0.841 203 E CB 0.361 30.054 29.700 -0.012 0.000 0.783 203 E HN 0.563 nan 8.360 nan 0.000 0.481 204 V N 1.259 121.146 119.914 -0.045 0.000 2.498 204 V HA 0.115 4.234 4.120 -0.002 0.000 0.279 204 V C -0.441 175.603 176.094 -0.084 0.000 1.048 204 V CA -0.661 61.586 62.300 -0.089 0.000 0.967 204 V CB 1.442 33.212 31.823 -0.089 0.000 0.988 204 V HN -0.076 nan 8.190 nan 0.000 0.473 205 D N 5.217 125.530 120.400 -0.145 0.000 2.416 205 D HA 0.172 4.811 4.640 -0.002 0.000 0.240 205 D C -0.019 176.254 176.300 -0.045 0.000 1.250 205 D CA 0.052 54.015 54.000 -0.061 0.000 0.967 205 D CB 0.489 41.297 40.800 0.013 0.000 1.059 205 D HN 0.534 nan 8.370 nan 0.000 0.512 206 V N 4.166 124.076 119.914 -0.005 0.000 2.421 206 V HA 0.195 4.314 4.120 -0.002 0.000 0.271 206 V C 0.956 177.081 176.094 0.053 0.000 1.031 206 V CA -0.062 62.261 62.300 0.038 0.000 1.032 206 V CB 0.495 32.352 31.823 0.057 0.000 1.009 206 V HN 0.630 nan 8.190 nan 0.000 0.477 207 T N 3.542 118.157 114.554 0.103 0.000 2.863 207 T HA 0.732 5.081 4.350 -0.002 0.000 0.285 207 T C -0.255 174.538 174.700 0.154 0.000 1.009 207 T CA -0.358 61.793 62.100 0.084 0.000 0.989 207 T CB 1.706 70.647 68.868 0.122 0.000 1.004 207 T HN 0.875 nan 8.240 nan 0.000 0.455 208 A N 3.885 126.722 122.820 0.029 0.000 2.316 208 A HA 0.458 4.777 4.320 -0.002 0.000 0.311 208 A C -0.682 177.017 177.584 0.193 0.000 1.339 208 A CA -0.559 51.564 52.037 0.144 0.000 0.960 208 A CB -0.445 18.399 19.000 -0.259 0.000 1.152 208 A HN 0.894 nan 8.150 nan 0.000 0.547 209 Y N 3.132 123.500 120.300 0.115 0.000 2.632 209 Y HA 0.431 4.980 4.550 -0.002 0.000 0.336 209 Y C 0.738 176.702 175.900 0.106 0.000 1.237 209 Y CA 0.061 58.174 58.100 0.022 0.000 1.595 209 Y CB -0.170 38.256 38.460 -0.056 0.000 1.508 209 Y HN 0.781 nan 8.280 nan 0.000 0.480 210 A N 2.627 125.517 122.820 0.116 0.000 2.269 210 A HA 0.441 4.760 4.320 -0.002 0.000 0.319 210 A C -0.677 176.993 177.584 0.144 0.000 1.110 210 A CA -0.678 51.469 52.037 0.184 0.000 0.847 210 A CB 0.360 19.502 19.000 0.235 0.000 1.161 210 A HN 0.742 nan 8.150 nan 0.000 0.497 211 C N 1.764 121.165 119.300 0.168 0.000 2.464 211 C HA 0.657 5.116 4.460 -0.002 0.000 0.370 211 C C -0.513 174.581 174.990 0.173 0.000 1.267 211 C CA -0.393 58.709 59.018 0.140 0.000 1.781 211 C CB -2.115 25.704 27.740 0.131 0.000 2.431 211 C HN 0.562 nan 8.230 nan 0.000 0.556 212 F N 4.753 124.701 119.950 -0.003 0.000 2.495 212 F HA 0.601 5.127 4.527 -0.002 0.000 0.327 212 F C 0.153 175.954 175.800 0.001 0.000 1.103 212 F CA 0.102 58.103 58.000 0.003 0.000 0.949 212 F CB 1.732 40.727 39.000 -0.007 0.000 1.142 212 F HN 0.573 nan 8.300 nan 0.000 0.457 213 S N 6.928 122.563 115.700 -0.109 0.000 2.680 213 S HA 0.536 5.005 4.470 -0.002 0.000 0.262 213 S C -1.510 173.033 174.600 -0.095 0.000 1.138 213 S CA -0.479 57.712 58.200 -0.015 0.000 1.072 213 S CB 0.479 63.669 63.200 -0.018 0.000 1.097 213 S HN 0.658 nan 8.310 nan 0.000 0.468 214 I N 4.016 124.608 120.570 0.037 0.000 2.569 214 I HA 0.672 4.841 4.170 -0.002 0.000 0.296 214 I C -1.468 174.677 176.117 0.047 0.000 1.028 214 I CA -0.262 61.055 61.300 0.030 0.000 1.082 214 I CB 1.511 39.609 38.000 0.164 0.000 1.264 214 I HN 0.639 nan 8.210 nan 0.000 0.429 215 D N 4.831 125.244 120.400 0.023 0.000 2.683 215 D HA 0.163 4.802 4.640 -0.002 0.000 0.246 215 D C -0.285 176.023 176.300 0.014 0.000 1.238 215 D CA -0.451 53.563 54.000 0.024 0.000 0.759 215 D CB 2.112 42.923 40.800 0.018 0.000 1.349 215 D HN 0.497 nan 8.370 nan 0.000 0.426 216 K N -0.040 120.369 120.400 0.016 0.000 2.211 216 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 216 K C 0.327 176.931 176.600 0.006 0.000 1.050 216 K CA 0.736 57.029 56.287 0.011 0.000 0.945 216 K CB 0.073 32.581 32.500 0.012 0.000 0.732 216 K HN 0.204 nan 8.250 nan 0.000 0.451 217 D N 0.715 121.119 120.400 0.007 0.000 2.396 217 D HA 0.060 4.699 4.640 -0.002 0.000 0.225 217 D C -1.649 174.651 176.300 0.000 0.000 1.121 217 D CA -2.686 51.316 54.000 0.004 0.000 0.853 217 D CB 1.389 42.193 40.800 0.007 0.000 1.043 217 D HN -0.125 nan 8.370 nan 0.000 0.500 218 P HA -0.205 nan 4.420 nan 0.000 0.216 218 P C 1.487 178.782 177.300 -0.007 0.000 1.150 218 P CA 0.699 63.792 63.100 -0.011 0.000 0.837 218 P CB 0.311 32.004 31.700 -0.012 0.000 0.786 219 V N -0.412 119.502 119.914 -0.001 0.000 2.667 219 V HA -0.099 4.020 4.120 -0.002 0.000 0.252 219 V C 2.475 178.573 176.094 0.006 0.000 1.065 219 V CA 1.832 64.133 62.300 0.003 0.000 1.083 219 V CB -1.132 30.694 31.823 0.005 0.000 0.692 219 V HN -0.072 nan 8.190 nan 0.000 0.468 220 K N 0.108 120.512 120.400 0.006 0.000 2.097 220 K HA 0.078 4.397 4.320 -0.002 0.000 0.205 220 K C 2.242 178.846 176.600 0.008 0.000 1.050 220 K CA 1.438 57.730 56.287 0.009 0.000 0.938 220 K CB -0.441 32.065 32.500 0.010 0.000 0.718 220 K HN 0.620 nan 8.250 nan 0.000 0.442 221 A N 0.470 123.290 122.820 0.001 0.000 1.873 221 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 221 A C 2.239 179.819 177.584 -0.006 0.000 1.186 221 A CA 1.813 53.846 52.037 -0.007 0.000 0.616 221 A CB -0.953 18.032 19.000 -0.025 0.000 0.823 221 A HN 0.228 nan 8.150 nan 0.000 0.442 222 V N -1.093 118.817 119.914 -0.006 0.000 2.427 222 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 222 V C 1.793 177.897 176.094 0.018 0.000 1.051 222 V CA 2.378 64.679 62.300 0.002 0.000 1.048 222 V CB -1.133 30.692 31.823 0.003 0.000 0.666 222 V HN 0.471 nan 8.190 nan 0.000 0.456 223 N N 1.742 120.453 118.700 0.018 0.000 2.166 223 N HA -0.042 4.697 4.740 -0.002 0.000 0.186 223 N C 1.911 177.439 175.510 0.029 0.000 1.019 223 N CA 1.926 54.992 53.050 0.026 0.000 0.856 223 N CB -0.542 37.959 38.487 0.022 0.000 0.993 223 N HN 0.676 nan 8.380 nan 0.000 0.426 224 A N 0.407 123.241 122.820 0.022 0.000 2.067 224 A HA 0.169 4.488 4.320 -0.002 0.000 0.219 224 A C 2.112 179.715 177.584 0.031 0.000 1.158 224 A CA 1.504 53.554 52.037 0.022 0.000 0.661 224 A CB -0.244 18.767 19.000 0.018 0.000 0.801 224 A HN 0.307 nan 8.150 nan 0.000 0.452 225 A N -0.778 122.063 122.820 0.035 0.000 2.220 225 A HA 0.189 4.508 4.320 -0.002 0.000 0.211 225 A C 1.868 179.496 177.584 0.072 0.000 1.176 225 A CA 0.755 52.821 52.037 0.048 0.000 0.834 225 A CB -0.118 18.903 19.000 0.035 0.000 0.868 225 A HN 0.446 nan 8.150 nan 0.000 0.488 226 K N 0.253 120.696 120.400 0.072 0.000 2.009 226 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 226 K C 1.996 178.675 176.600 0.132 0.000 1.049 226 K CA 1.958 58.300 56.287 0.090 0.000 0.929 226 K CB -0.582 31.966 32.500 0.080 0.000 0.714 226 K HN 0.480 nan 8.250 nan 0.000 0.440 227 V N -1.122 118.888 119.914 0.160 0.000 2.332 227 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 227 V C 2.165 178.450 176.094 0.318 0.000 1.055 227 V CA 1.655 64.117 62.300 0.270 0.000 1.038 227 V CB -0.968 30.997 31.823 0.236 0.000 0.651 227 V HN 0.019 nan 8.190 nan 0.000 0.450 228 V N 0.111 120.139 119.914 0.189 0.000 2.343 228 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 228 V C 2.708 178.910 176.094 0.180 0.000 1.051 228 V CA 2.050 64.451 62.300 0.169 0.000 1.036 228 V CB -0.475 31.399 31.823 0.085 0.000 0.654 228 V HN 0.460 nan 8.190 nan 0.000 0.451 229 V N 0.327 120.325 119.914 0.140 0.000 2.392 229 V HA -0.273 3.846 4.120 -0.002 0.000 0.249 229 V C 2.678 178.805 176.094 0.055 0.000 1.059 229 V CA 1.905 64.272 62.300 0.112 0.000 1.051 229 V CB -1.103 30.796 31.823 0.128 0.000 0.658 229 V HN 0.567 nan 8.190 nan 0.000 0.455 230 A N -0.261 122.611 122.820 0.086 0.000 1.865 230 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 230 A C 2.019 179.539 177.584 -0.107 0.000 1.191 230 A CA 1.990 54.016 52.037 -0.017 0.000 0.623 230 A CB -0.785 18.212 19.000 -0.005 0.000 0.826 230 A HN 0.464 nan 8.150 nan 0.000 0.444 231 F N -0.034 119.903 119.950 -0.022 0.000 2.216 231 F HA -0.096 4.430 4.527 -0.001 0.000 0.300 231 F C 2.125 177.871 175.800 -0.090 0.000 1.085 231 F CA 1.214 59.191 58.000 -0.039 0.000 1.326 231 F CB -0.351 38.645 39.000 -0.007 0.000 1.027 231 F HN 0.134 nan 8.300 nan 0.000 0.497 232 I N -1.024 119.568 120.570 0.036 0.000 2.202 232 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 232 I C 2.256 178.174 176.117 -0.332 0.000 1.091 232 I CA 0.911 62.136 61.300 -0.125 0.000 1.368 232 I CB -0.594 37.317 38.000 -0.147 0.000 1.058 232 I HN -0.111 nan 8.210 nan 0.000 0.410 233 V N 1.083 120.764 119.914 -0.389 0.000 2.407 233 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 233 V C 2.701 178.646 176.094 -0.247 0.000 1.055 233 V CA 1.910 63.956 62.300 -0.423 0.000 1.049 233 V CB -0.950 30.718 31.823 -0.259 0.000 0.662 233 V HN 0.495 nan 8.190 nan 0.000 0.455 234 A N 0.268 122.964 122.820 -0.207 0.000 1.972 234 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 234 A C 2.170 179.677 177.584 -0.127 0.000 1.169 234 A CA 1.838 53.767 52.037 -0.180 0.000 0.635 234 A CB -0.719 18.127 19.000 -0.257 0.000 0.810 234 A HN 0.577 nan 8.150 nan 0.000 0.446 235 G N -1.071 107.662 108.800 -0.111 0.000 3.233 235 G HA2 0.343 4.302 3.960 -0.002 0.000 0.234 235 G HA3 0.343 4.302 3.960 -0.002 0.000 0.234 235 G C 0.222 175.078 174.900 -0.073 0.000 1.137 235 G CA 0.296 45.355 45.100 -0.069 0.000 0.763 235 G HN 0.328 nan 8.290 nan 0.000 0.549 236 S N 2.671 118.299 115.700 -0.120 0.000 2.523 236 S HA 0.372 4.841 4.470 -0.002 0.000 0.275 236 S C -2.121 172.459 174.600 -0.032 0.000 1.281 236 S CA -0.788 57.357 58.200 -0.092 0.000 1.050 236 S CB 1.671 64.765 63.200 -0.177 0.000 0.937 236 S HN 0.199 nan 8.310 nan 0.000 0.492 237 P HA 0.148 nan 4.420 nan 0.000 0.271 237 P C -0.011 177.299 177.300 0.018 0.000 1.216 237 P CA -0.256 62.849 63.100 0.009 0.000 0.776 237 P CB 0.634 32.343 31.700 0.016 0.000 0.881 238 D N 1.662 122.068 120.400 0.011 0.000 2.170 238 D HA -0.205 4.434 4.640 -0.002 0.000 0.193 238 D C 1.860 178.172 176.300 0.020 0.000 1.004 238 D CA 1.245 55.253 54.000 0.014 0.000 0.860 238 D CB -0.588 40.215 40.800 0.005 0.000 0.931 238 D HN 0.350 nan 8.370 nan 0.000 0.448 239 L N 0.085 121.316 121.223 0.013 0.000 2.043 239 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 239 L C 2.257 179.133 176.870 0.010 0.000 1.075 239 L CA 1.058 55.900 54.840 0.004 0.000 0.752 239 L CB -0.025 42.033 42.059 -0.002 0.000 0.891 239 L HN -0.029 nan 8.230 nan 0.000 0.432 240 V N -0.351 119.592 119.914 0.048 0.000 2.323 240 V HA -0.291 3.828 4.120 -0.002 0.000 0.244 240 V C 2.344 178.553 176.094 0.191 0.000 1.041 240 V CA 1.712 64.079 62.300 0.111 0.000 1.025 240 V CB -0.405 31.529 31.823 0.186 0.000 0.656 240 V HN 0.372 nan 8.190 nan 0.000 0.451 241 L N -0.279 121.058 121.223 0.190 0.000 2.042 241 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 241 L C 2.571 179.515 176.870 0.123 0.000 1.076 241 L CA 1.855 56.829 54.840 0.224 0.000 0.749 241 L CB -0.575 41.559 42.059 0.125 0.000 0.893 241 L HN 0.391 nan 8.230 nan 0.000 0.432 242 E N 0.122 120.351 120.200 0.049 0.000 2.033 242 E HA -0.304 4.045 4.350 -0.002 0.000 0.199 242 E C 2.297 178.866 176.600 -0.053 0.000 1.011 242 E CA 1.569 57.969 56.400 0.000 0.000 0.815 242 E CB -0.113 29.579 29.700 -0.013 0.000 0.755 242 E HN 0.227 nan 8.360 nan 0.000 0.451 243 R N -0.230 120.196 120.500 -0.123 0.000 2.154 243 R HA -0.192 4.147 4.340 -0.002 0.000 0.248 243 R C 1.131 177.172 176.300 -0.431 0.000 1.155 243 R CA 1.631 57.559 56.100 -0.287 0.000 0.979 243 R CB -0.147 29.924 30.300 -0.382 0.000 0.869 243 R HN 0.367 nan 8.270 nan 0.000 0.452 244 H N -1.315 117.697 119.070 -0.097 0.000 2.549 244 H HA 0.174 4.729 4.556 -0.002 0.000 0.279 244 H C 0.610 175.874 175.328 -0.106 0.000 1.018 244 H CA 0.598 56.538 56.048 -0.181 0.000 1.175 244 H CB 0.839 30.421 29.762 -0.300 0.000 1.485 244 H HN 0.484 nan 8.280 nan 0.000 0.543 245 G N 1.877 110.684 108.800 0.011 0.000 2.314 245 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.292 245 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.292 245 G C -0.018 174.906 174.900 0.040 0.000 1.059 245 G CA 0.081 45.189 45.100 0.013 0.000 0.982 245 G HN 0.388 nan 8.290 nan 0.000 0.505 246 I N 0.590 121.204 120.570 0.073 0.000 2.382 246 I HA 0.230 4.399 4.170 -0.002 0.000 0.286 246 I C -2.024 174.130 176.117 0.062 0.000 1.002 246 I CA -2.469 58.884 61.300 0.087 0.000 1.135 246 I CB 2.015 40.117 38.000 0.169 0.000 1.288 246 I HN -0.119 nan 8.210 nan 0.000 0.448 247 P HA -0.114 nan 4.420 nan 0.000 0.255 247 P C 0.923 178.235 177.300 0.020 0.000 1.161 247 P CA 0.346 63.459 63.100 0.022 0.000 0.768 247 P CB 0.566 32.274 31.700 0.013 0.000 0.746 248 V N 4.458 124.382 119.914 0.015 0.000 2.828 248 V HA -0.240 3.879 4.120 -0.002 0.000 0.260 248 V C 1.862 177.953 176.094 -0.005 0.000 1.101 248 V CA 2.216 64.521 62.300 0.009 0.000 1.123 248 V CB -0.872 30.954 31.823 0.006 0.000 0.704 248 V HN 0.640 nan 8.190 nan 0.000 0.493 249 E N 0.425 120.622 120.200 -0.006 0.000 2.208 249 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 249 E C 2.082 178.670 176.600 -0.021 0.000 0.988 249 E CA 1.216 57.608 56.400 -0.014 0.000 0.828 249 E CB -0.497 29.196 29.700 -0.012 0.000 0.763 249 E HN 0.608 nan 8.360 nan 0.000 0.478 250 A N 2.244 125.055 122.820 -0.015 0.000 2.019 250 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 250 A C 2.194 179.753 177.584 -0.043 0.000 1.164 250 A CA 1.687 53.711 52.037 -0.022 0.000 0.644 250 A CB -0.564 18.434 19.000 -0.003 0.000 0.805 250 A HN 0.278 nan 8.150 nan 0.000 0.449 251 K N 0.034 120.408 120.400 -0.044 0.000 2.057 251 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 251 K C 2.044 178.596 176.600 -0.081 0.000 1.049 251 K CA 1.753 57.998 56.287 -0.069 0.000 0.931 251 K CB -0.168 32.296 32.500 -0.059 0.000 0.714 251 K HN 0.444 nan 8.250 nan 0.000 0.440 252 S N 0.810 116.473 115.700 -0.062 0.000 2.371 252 S HA -0.146 4.323 4.470 -0.002 0.000 0.224 252 S C 1.924 176.479 174.600 -0.076 0.000 1.029 252 S CA 0.952 59.113 58.200 -0.065 0.000 0.978 252 S CB -0.250 62.922 63.200 -0.047 0.000 0.833 252 S HN 0.382 nan 8.310 nan 0.000 0.466 253 Q N 0.476 120.236 119.800 -0.066 0.000 2.096 253 Q HA -0.068 4.271 4.340 -0.002 0.000 0.204 253 Q C 2.041 177.983 176.000 -0.097 0.000 0.982 253 Q CA 1.312 57.074 55.803 -0.070 0.000 0.850 253 Q CB -0.200 28.507 28.738 -0.052 0.000 0.901 253 Q HN 0.528 nan 8.270 nan 0.000 0.422 254 I N -0.783 119.720 120.570 -0.111 0.000 2.406 254 I HA -0.127 4.042 4.170 -0.002 0.000 0.249 254 I C 2.208 178.198 176.117 -0.211 0.000 1.122 254 I CA 0.838 62.045 61.300 -0.156 0.000 1.431 254 I CB -0.407 37.503 38.000 -0.150 0.000 1.087 254 I HN 0.297 nan 8.210 nan 0.000 0.424 255 G N 0.639 109.329 108.800 -0.184 0.000 2.422 255 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 255 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 255 G C 1.833 176.626 174.900 -0.178 0.000 1.146 255 G CA 0.860 45.842 45.100 -0.196 0.000 0.769 255 G HN 0.472 nan 8.290 nan 0.000 0.547 256 A N 1.468 124.203 122.820 -0.142 0.000 1.835 256 A HA 0.233 4.552 4.320 -0.002 0.000 0.215 256 A C 2.879 180.369 177.584 -0.158 0.000 1.199 256 A CA 2.526 54.489 52.037 -0.123 0.000 0.615 256 A CB -1.130 17.814 19.000 -0.094 0.000 0.838 256 A HN 0.906 nan 8.150 nan 0.000 0.444 257 A N -0.320 122.393 122.820 -0.178 0.000 1.948 257 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 257 A C 2.129 179.504 177.584 -0.349 0.000 1.177 257 A CA 1.755 53.658 52.037 -0.223 0.000 0.636 257 A CB -0.684 18.193 19.000 -0.205 0.000 0.815 257 A HN 0.540 nan 8.150 nan 0.000 0.449 258 I N -0.712 119.629 120.570 -0.382 0.000 2.353 258 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 258 I C 2.958 178.896 176.117 -0.299 0.000 1.119 258 I CA 0.873 61.883 61.300 -0.483 0.000 1.417 258 I CB -0.360 37.312 38.000 -0.546 0.000 1.078 258 I HN 0.374 nan 8.210 nan 0.000 0.421 259 A N 1.103 123.801 122.820 -0.202 0.000 1.902 259 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 259 A C 2.182 179.708 177.584 -0.096 0.000 1.181 259 A CA 1.650 53.620 52.037 -0.111 0.000 0.623 259 A CB -0.404 18.542 19.000 -0.090 0.000 0.818 259 A HN 0.338 nan 8.150 nan 0.000 0.443 260 K N -1.305 119.018 120.400 -0.128 0.000 2.459 260 K HA 0.230 4.549 4.320 -0.002 0.000 0.193 260 K C 1.010 177.542 176.600 -0.112 0.000 1.030 260 K CA 0.466 56.695 56.287 -0.097 0.000 1.026 260 K CB -0.095 32.349 32.500 -0.093 0.000 0.809 260 K HN 0.664 nan 8.250 nan 0.000 0.504 261 G N 2.672 111.336 108.800 -0.227 0.000 2.198 261 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 261 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 261 G C -0.265 174.452 174.900 -0.305 0.000 1.025 261 G CA 0.455 45.384 45.100 -0.286 0.000 0.769 261 G HN 0.418 nan 8.290 nan 0.000 0.507 262 D N -0.287 119.908 120.400 -0.342 0.000 2.801 262 D HA 0.388 5.027 4.640 -0.002 0.000 0.232 262 D C 1.408 177.580 176.300 -0.214 0.000 1.128 262 D CA -0.823 53.069 54.000 -0.180 0.000 1.003 262 D CB -0.771 39.950 40.800 -0.131 0.000 1.110 262 D HN 0.281 nan 8.370 nan 0.000 0.477 263 F N -0.016 119.942 119.950 0.014 0.000 2.494 263 F HA 0.078 4.604 4.527 -0.001 0.000 0.298 263 F C 2.535 178.344 175.800 0.016 0.000 1.106 263 F CA 0.647 58.661 58.000 0.023 0.000 1.452 263 F CB -0.068 38.958 39.000 0.044 0.000 1.085 263 F HN 0.367 nan 8.300 nan 0.000 0.569 264 G N -0.305 108.578 108.800 0.139 0.000 2.443 264 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.219 264 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.219 264 G C 1.851 176.778 174.900 0.046 0.000 1.131 264 G CA 0.730 45.883 45.100 0.087 0.000 0.775 264 G HN 0.427 nan 8.290 nan 0.000 0.547 265 A N 0.394 123.221 122.820 0.011 0.000 1.898 265 A HA 0.220 4.539 4.320 -0.002 0.000 0.214 265 A C 2.281 179.863 177.584 -0.004 0.000 1.183 265 A CA 0.970 52.999 52.037 -0.012 0.000 0.622 265 A CB -0.332 18.638 19.000 -0.049 0.000 0.824 265 A HN 0.243 nan 8.150 nan 0.000 0.444 266 L N -0.505 120.717 121.223 -0.001 0.000 2.012 266 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 266 L C 2.628 179.529 176.870 0.053 0.000 1.073 266 L CA 1.813 56.667 54.840 0.022 0.000 0.748 266 L CB -0.788 41.310 42.059 0.065 0.000 0.891 266 L HN 0.330 nan 8.230 nan 0.000 0.431 267 M N -1.368 118.278 119.600 0.077 0.000 2.254 267 M HA 0.032 4.511 4.480 -0.002 0.000 0.265 267 M C 2.182 178.508 176.300 0.043 0.000 1.066 267 M CA 1.350 56.690 55.300 0.067 0.000 1.123 267 M CB -1.764 30.882 32.600 0.077 0.000 1.388 267 M HN 0.337 nan 8.290 nan 0.000 0.425 268 G N -0.562 108.259 108.800 0.035 0.000 2.625 268 G HA2 0.161 4.120 3.960 -0.002 0.000 0.214 268 G HA3 0.161 4.120 3.960 -0.002 0.000 0.214 268 G C 1.235 176.144 174.900 0.015 0.000 1.132 268 G CA 1.026 46.139 45.100 0.022 0.000 0.782 268 G HN 0.625 nan 8.290 nan 0.000 0.538 269 G N -1.093 107.716 108.800 0.015 0.000 3.246 269 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.218 269 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.218 269 G C 0.979 175.883 174.900 0.007 0.000 0.978 269 G CA 0.283 45.390 45.100 0.011 0.000 0.825 269 G HN 0.117 nan 8.290 nan 0.000 0.546 270 L N 1.550 122.773 121.223 0.000 0.000 2.042 270 L HA 0.187 4.526 4.340 -0.002 0.000 0.210 270 L C 1.620 178.491 176.870 0.001 0.000 1.076 270 L CA 1.476 56.310 54.840 -0.010 0.000 0.749 270 L CB -0.373 41.668 42.059 -0.031 0.000 0.893 270 L HN 0.128 nan 8.230 nan 0.000 0.432 271 V N 0.829 120.751 119.914 0.014 0.000 2.387 271 V HA 0.151 4.271 4.120 -0.002 0.000 0.260 271 V C 0.690 176.804 176.094 0.034 0.000 1.054 271 V CA -0.229 62.089 62.300 0.030 0.000 0.967 271 V CB 0.014 31.864 31.823 0.045 0.000 1.036 271 V HN 0.470 nan 8.190 nan 0.000 0.481 272 T N 4.248 118.824 114.554 0.037 0.000 2.849 272 T HA 0.321 4.670 4.350 -0.002 0.000 0.284 272 T C -1.195 173.524 174.700 0.032 0.000 1.004 272 T CA -1.741 60.378 62.100 0.031 0.000 1.021 272 T CB 1.513 70.398 68.868 0.028 0.000 1.013 272 T HN 0.444 nan 8.240 nan 0.000 0.527 273 P HA -0.073 nan 4.420 nan 0.000 0.222 273 P C 1.136 178.441 177.300 0.007 0.000 1.147 273 P CA 1.004 64.112 63.100 0.014 0.000 0.790 273 P CB 0.144 31.849 31.700 0.009 0.000 0.780 274 Q N -0.681 119.124 119.800 0.008 0.000 2.119 274 Q HA -0.008 4.331 4.340 -0.002 0.000 0.201 274 Q C 2.466 178.452 176.000 -0.024 0.000 0.972 274 Q CA 1.507 57.303 55.803 -0.012 0.000 0.847 274 Q CB -0.777 27.961 28.738 -0.001 0.000 0.903 274 Q HN 0.241 nan 8.270 nan 0.000 0.433 275 M N -0.416 119.216 119.600 0.053 0.000 2.117 275 M HA -0.137 4.342 4.480 -0.002 0.000 0.262 275 M C 1.925 178.308 176.300 0.138 0.000 1.065 275 M CA 1.373 56.776 55.300 0.171 0.000 1.114 275 M CB -0.240 32.483 32.600 0.206 0.000 1.361 275 M HN 0.198 nan 8.290 nan 0.000 0.408 276 I N 0.098 120.712 120.570 0.073 0.000 2.286 276 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 276 I C 2.483 178.598 176.117 -0.003 0.000 1.115 276 I CA 1.551 62.883 61.300 0.052 0.000 1.392 276 I CB -0.434 37.586 38.000 0.033 0.000 1.065 276 I HN 0.378 nan 8.210 nan 0.000 0.418 277 E N 1.598 121.775 120.200 -0.039 0.000 2.208 277 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 277 E C 2.017 178.549 176.600 -0.113 0.000 0.988 277 E CA 1.304 57.675 56.400 -0.048 0.000 0.828 277 E CB 0.015 29.699 29.700 -0.026 0.000 0.763 277 E HN 0.426 nan 8.360 nan 0.000 0.478 278 A N -0.346 122.255 122.820 -0.364 0.000 2.030 278 A HA 0.156 4.476 4.320 -0.002 0.000 0.215 278 A C 1.228 178.265 177.584 -0.912 0.000 1.164 278 A CA 0.276 51.782 52.037 -0.884 0.000 0.697 278 A CB -0.182 17.847 19.000 -1.619 0.000 0.827 278 A HN 0.350 nan 8.150 nan 0.000 0.457 279 F N 0.227 120.110 119.950 -0.112 0.000 2.654 279 F HA 0.276 4.802 4.527 -0.002 0.000 0.303 279 F C 0.794 176.604 175.800 0.018 0.000 1.099 279 F CA 0.387 58.364 58.000 -0.039 0.000 1.270 279 F CB 0.628 39.610 39.000 -0.030 0.000 1.024 279 F HN 0.188 nan 8.300 nan 0.000 0.548 280 S N -0.236 115.525 115.700 0.102 0.000 2.565 280 S HA 0.618 5.087 4.470 -0.002 0.000 0.269 280 S C -1.089 173.503 174.600 -0.014 0.000 1.153 280 S CA -0.811 57.431 58.200 0.070 0.000 0.835 280 S CB 1.474 64.710 63.200 0.059 0.000 1.122 280 S HN 0.089 nan 8.310 nan 0.000 0.462 281 I N 2.325 122.844 120.570 -0.085 0.000 2.347 281 I HA 0.486 4.655 4.170 -0.002 0.000 0.283 281 I C 0.023 175.879 176.117 -0.435 0.000 1.058 281 I CA -0.508 60.650 61.300 -0.237 0.000 1.202 281 I CB 0.405 38.242 38.000 -0.271 0.000 1.386 281 I HN 0.971 nan 8.210 nan 0.000 0.475 282 C N 3.391 122.525 119.300 -0.277 0.000 3.241 282 C HA 1.035 5.494 4.460 -0.002 0.000 0.312 282 C C 0.278 175.166 174.990 -0.169 0.000 1.350 282 C CA 0.255 59.114 59.018 -0.265 0.000 1.415 282 C CB 1.244 28.891 27.740 -0.155 0.000 1.770 282 C HN 1.034 nan 8.230 nan 0.000 0.466 283 G N 1.423 110.142 108.800 -0.136 0.000 2.240 283 G HA2 0.465 4.424 3.960 -0.002 0.000 0.199 283 G HA3 0.465 4.424 3.960 -0.002 0.000 0.199 283 G C -0.283 174.579 174.900 -0.064 0.000 1.342 283 G CA 0.593 45.646 45.100 -0.079 0.000 1.145 283 G HN 2.208 nan 8.290 nan 0.000 0.477 284 T N -0.644 113.884 114.554 -0.043 0.000 2.824 284 T HA 0.631 4.980 4.350 -0.002 0.000 0.277 284 T C -1.361 173.327 174.700 -0.020 0.000 0.975 284 T CA -0.473 61.614 62.100 -0.022 0.000 0.966 284 T CB 1.914 70.774 68.868 -0.013 0.000 1.054 284 T HN 0.229 nan 8.240 nan 0.000 0.533 285 P HA -0.068 nan 4.420 nan 0.000 0.216 285 P C 1.075 178.379 177.300 0.005 0.000 1.150 285 P CA 0.981 64.090 63.100 0.014 0.000 0.837 285 P CB 0.008 31.718 31.700 0.016 0.000 0.786 286 D N -0.727 119.671 120.400 -0.003 0.000 2.097 286 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 286 D C 1.516 177.808 176.300 -0.013 0.000 0.984 286 D CA 1.117 55.114 54.000 -0.005 0.000 0.826 286 D CB -0.692 40.104 40.800 -0.006 0.000 0.973 286 D HN 0.177 nan 8.370 nan 0.000 0.460 287 D N 0.403 120.788 120.400 -0.026 0.000 2.104 287 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 287 D C 2.313 178.581 176.300 -0.053 0.000 0.994 287 D CA 0.720 54.696 54.000 -0.041 0.000 0.830 287 D CB -0.639 40.129 40.800 -0.053 0.000 0.959 287 D HN 0.239 nan 8.370 nan 0.000 0.452 288 C N 0.743 120.003 119.300 -0.065 0.000 2.425 288 C HA -0.061 4.398 4.460 -0.002 0.000 0.277 288 C C 2.736 177.738 174.990 0.020 0.000 1.280 288 C CA 0.213 59.188 59.018 -0.072 0.000 1.744 288 C CB -0.671 27.020 27.740 -0.083 0.000 1.989 288 C HN 0.353 nan 8.230 nan 0.000 0.491 289 M N 1.053 120.672 119.600 0.032 0.000 2.117 289 M HA -0.122 4.357 4.480 -0.002 0.000 0.262 289 M C 2.138 178.452 176.300 0.022 0.000 1.065 289 M CA 1.709 57.037 55.300 0.047 0.000 1.114 289 M CB -0.996 31.622 32.600 0.030 0.000 1.361 289 M HN 0.423 nan 8.290 nan 0.000 0.408 290 K N -0.753 119.646 120.400 -0.001 0.000 2.009 290 K HA -0.224 4.095 4.320 -0.002 0.000 0.210 290 K C 1.992 178.575 176.600 -0.028 0.000 1.049 290 K CA 1.702 57.980 56.287 -0.014 0.000 0.929 290 K CB -0.324 32.164 32.500 -0.020 0.000 0.714 290 K HN 0.072 nan 8.250 nan 0.000 0.440 291 R N 1.668 122.144 120.500 -0.040 0.000 2.083 291 R HA -0.096 4.243 4.340 -0.002 0.000 0.237 291 R C 1.919 178.188 176.300 -0.052 0.000 1.137 291 R CA 1.495 57.557 56.100 -0.064 0.000 0.951 291 R CB -0.687 29.568 30.300 -0.074 0.000 0.851 291 R HN 0.208 nan 8.270 nan 0.000 0.434 292 I N 0.695 121.263 120.570 -0.002 0.000 2.208 292 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 292 I C 2.055 178.154 176.117 -0.030 0.000 1.097 292 I CA 1.700 63.005 61.300 0.008 0.000 1.363 292 I CB -0.268 37.799 38.000 0.112 0.000 1.051 292 I HN 0.217 nan 8.210 nan 0.000 0.413 293 K N 0.268 120.660 120.400 -0.013 0.000 2.211 293 K HA -0.149 4.170 4.320 -0.002 0.000 0.203 293 K C 1.529 178.103 176.600 -0.043 0.000 1.050 293 K CA 1.115 57.389 56.287 -0.022 0.000 0.945 293 K CB -0.216 32.281 32.500 -0.006 0.000 0.732 293 K HN 0.326 nan 8.250 nan 0.000 0.451 294 D N 1.431 121.797 120.400 -0.056 0.000 2.097 294 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 294 D C 2.018 178.267 176.300 -0.085 0.000 0.984 294 D CA 0.943 54.902 54.000 -0.068 0.000 0.826 294 D CB -0.183 40.560 40.800 -0.095 0.000 0.973 294 D HN 0.109 nan 8.370 nan 0.000 0.460 295 L N 0.735 121.884 121.223 -0.123 0.000 2.083 295 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 295 L C 2.487 179.263 176.870 -0.157 0.000 1.083 295 L CA 1.072 55.799 54.840 -0.188 0.000 0.752 295 L CB -0.374 41.505 42.059 -0.299 0.000 0.899 295 L HN 0.061 nan 8.230 nan 0.000 0.433 296 E N 0.607 120.736 120.200 -0.119 0.000 2.077 296 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 296 E C 2.208 178.773 176.600 -0.059 0.000 0.989 296 E CA 1.297 57.642 56.400 -0.092 0.000 0.800 296 E CB -0.026 29.634 29.700 -0.067 0.000 0.746 296 E HN 0.442 nan 8.360 nan 0.000 0.452 297 A N 0.870 123.663 122.820 -0.045 0.000 2.019 297 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 297 A C 1.967 179.542 177.584 -0.015 0.000 1.164 297 A CA 0.954 52.976 52.037 -0.025 0.000 0.644 297 A CB -0.297 18.691 19.000 -0.020 0.000 0.805 297 A HN 0.347 nan 8.150 nan 0.000 0.449 298 I N -1.261 119.298 120.570 -0.018 0.000 3.428 298 I HA 0.080 4.249 4.170 -0.002 0.000 0.286 298 I C 1.732 177.859 176.117 0.016 0.000 1.287 298 I CA 1.271 62.579 61.300 0.013 0.000 1.396 298 I CB -1.056 36.970 38.000 0.043 0.000 1.062 298 I HN 0.523 nan 8.210 nan 0.000 0.471 299 G N 0.442 109.233 108.800 -0.014 0.000 2.168 299 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.197 299 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.197 299 G C 0.292 175.173 174.900 -0.031 0.000 0.997 299 G CA -0.082 45.012 45.100 -0.009 0.000 0.658 299 G HN 0.101 nan 8.290 nan 0.000 0.513 300 V N 1.922 121.779 119.914 -0.096 0.000 2.572 300 V HA 0.468 4.587 4.120 -0.002 0.000 0.291 300 V C 1.697 177.713 176.094 -0.129 0.000 1.039 300 V CA 1.277 63.479 62.300 -0.162 0.000 1.055 300 V CB 1.285 32.891 31.823 -0.361 0.000 0.969 300 V HN 0.696 nan 8.190 nan 0.000 0.482 301 T N 0.726 115.224 114.554 -0.094 0.000 2.985 301 T HA 0.202 4.551 4.350 -0.002 0.000 0.254 301 T C 0.332 174.970 174.700 -0.103 0.000 1.021 301 T CA -0.027 62.027 62.100 -0.078 0.000 0.957 301 T CB 0.285 69.139 68.868 -0.023 0.000 1.047 301 T HN 0.573 nan 8.240 nan 0.000 0.511 302 Q N 0.357 120.092 119.800 -0.108 0.000 2.305 302 Q HA 0.623 4.962 4.340 -0.002 0.000 0.271 302 Q C -1.944 173.949 176.000 -0.178 0.000 1.046 302 Q CA -0.879 54.847 55.803 -0.128 0.000 0.798 302 Q CB 2.022 30.784 28.738 0.040 0.000 1.286 302 Q HN 0.407 nan 8.270 nan 0.000 0.435 303 I N 3.551 123.939 120.570 -0.303 0.000 2.378 303 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 303 I C -0.694 175.368 176.117 -0.092 0.000 0.992 303 I CA -1.002 60.172 61.300 -0.210 0.000 1.154 303 I CB 1.976 39.824 38.000 -0.253 0.000 1.315 303 I HN 0.372 nan 8.210 nan 0.000 0.448 304 V N 5.679 125.559 119.914 -0.057 0.000 2.435 304 V HA 0.452 4.571 4.120 -0.002 0.000 0.290 304 V C 0.439 176.409 176.094 -0.207 0.000 1.030 304 V CA -0.655 61.591 62.300 -0.091 0.000 0.881 304 V CB 1.690 33.379 31.823 -0.222 0.000 0.983 304 V HN 0.823 nan 8.190 nan 0.000 0.445 305 A N 4.352 126.997 122.820 -0.293 0.000 2.527 305 A HA 0.669 4.988 4.320 -0.002 0.000 0.313 305 A C 0.704 178.099 177.584 -0.315 0.000 1.410 305 A CA 0.184 51.934 52.037 -0.478 0.000 1.060 305 A CB -0.281 18.289 19.000 -0.716 0.000 1.137 305 A HN 0.999 nan 8.150 nan 0.000 0.542 306 G N 1.204 109.877 108.800 -0.211 0.000 2.528 306 G HA2 0.455 4.414 3.960 -0.002 0.000 0.289 306 G HA3 0.455 4.414 3.960 -0.002 0.000 0.289 306 G C 0.221 175.071 174.900 -0.084 0.000 1.192 306 G CA -0.393 44.556 45.100 -0.252 0.000 0.921 306 G HN 0.703 nan 8.290 nan 0.000 0.512 307 S N 1.306 116.958 115.700 -0.080 0.000 2.571 307 S HA 0.041 4.510 4.470 -0.002 0.000 0.298 307 S C -1.105 173.511 174.600 0.026 0.000 1.280 307 S CA -0.054 58.131 58.200 -0.025 0.000 1.052 307 S CB 1.246 64.435 63.200 -0.019 0.000 0.799 307 S HN 0.579 nan 8.310 nan 0.000 0.501 308 P HA 0.193 nan 4.420 nan 0.000 0.245 308 P C 0.882 178.189 177.300 0.012 0.000 1.206 308 P CA 0.381 63.489 63.100 0.013 0.000 0.781 308 P CB -0.131 31.579 31.700 0.017 0.000 0.994 309 I N -3.550 117.058 120.570 0.064 0.000 4.262 309 I HA -0.308 3.861 4.170 -0.002 0.000 0.084 309 I C 0.906 177.121 176.117 0.163 0.000 0.540 309 I CA 1.442 62.803 61.300 0.102 0.000 1.178 309 I CB -1.956 36.014 38.000 -0.049 0.000 1.046 309 I HN 0.359 nan 8.210 nan 0.000 0.173 310 G N -1.367 107.479 108.800 0.077 0.000 2.322 310 G HA2 0.441 4.400 3.960 -0.002 0.000 0.295 310 G HA3 0.441 4.400 3.960 -0.002 0.000 0.295 310 G C -2.867 172.052 174.900 0.031 0.000 1.369 310 G CA -0.048 45.091 45.100 0.064 0.000 0.821 310 G HN -0.208 nan 8.290 nan 0.000 0.536 311 P HA 0.142 nan 4.420 nan 0.000 0.215 311 P C 0.596 177.907 177.300 0.018 0.000 1.153 311 P CA 2.206 65.318 63.100 0.020 0.000 0.853 311 P CB 0.270 31.982 31.700 0.020 0.000 0.788 312 A N -1.465 121.367 122.820 0.021 0.000 2.353 312 A HA 0.314 4.633 4.320 -0.002 0.000 0.299 312 A C 0.834 178.419 177.584 0.002 0.000 1.089 312 A CA -0.631 51.419 52.037 0.023 0.000 0.736 312 A CB 1.037 20.061 19.000 0.041 0.000 1.195 312 A HN -0.168 nan 8.150 nan 0.000 0.447 313 K N 1.173 121.540 120.400 -0.054 0.000 2.034 313 K HA -0.248 4.071 4.320 -0.002 0.000 0.214 313 K C 1.751 178.284 176.600 -0.113 0.000 1.051 313 K CA 2.257 58.434 56.287 -0.184 0.000 0.931 313 K CB 0.035 32.186 32.500 -0.582 0.000 0.715 313 K HN 0.907 nan 8.250 nan 0.000 0.446 314 E N 1.186 121.398 120.200 0.021 0.000 2.058 314 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 314 E C 2.062 178.703 176.600 0.070 0.000 0.997 314 E CA 1.610 58.078 56.400 0.112 0.000 0.801 314 E CB 0.065 29.910 29.700 0.242 0.000 0.746 314 E HN 0.158 nan 8.360 nan 0.000 0.450 315 K N -0.310 120.129 120.400 0.064 0.000 2.097 315 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 315 K C 2.018 178.648 176.600 0.051 0.000 1.050 315 K CA 0.999 57.320 56.287 0.056 0.000 0.938 315 K CB -0.138 32.393 32.500 0.051 0.000 0.718 315 K HN 0.192 nan 8.250 nan 0.000 0.442 316 A N 1.288 124.134 122.820 0.043 0.000 1.898 316 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 316 A C 2.033 179.663 177.584 0.078 0.000 1.181 316 A CA 1.251 53.327 52.037 0.064 0.000 0.620 316 A CB -0.495 18.541 19.000 0.061 0.000 0.819 316 A HN 0.317 nan 8.150 nan 0.000 0.442 317 I N -0.509 120.086 120.570 0.041 0.000 2.226 317 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 317 I C 2.463 178.655 176.117 0.126 0.000 1.100 317 I CA 1.631 62.974 61.300 0.070 0.000 1.374 317 I CB -0.235 37.748 38.000 -0.028 0.000 1.057 317 I HN 0.281 nan 8.210 nan 0.000 0.413 318 K N 0.510 120.956 120.400 0.077 0.000 2.057 318 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 318 K C 2.162 178.792 176.600 0.050 0.000 1.050 318 K CA 1.109 57.434 56.287 0.064 0.000 0.935 318 K CB -0.144 32.387 32.500 0.052 0.000 0.715 318 K HN 0.281 nan 8.250 nan 0.000 0.439 319 L N 1.024 122.280 121.223 0.055 0.000 2.012 319 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 319 L C 2.265 179.153 176.870 0.030 0.000 1.073 319 L CA 1.364 56.231 54.840 0.045 0.000 0.748 319 L CB -0.243 41.853 42.059 0.062 0.000 0.891 319 L HN 0.231 nan 8.230 nan 0.000 0.431 320 I N -0.818 119.786 120.570 0.057 0.000 2.226 320 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 320 I C 2.546 178.558 176.117 -0.174 0.000 1.100 320 I CA 1.296 62.586 61.300 -0.016 0.000 1.374 320 I CB -0.787 37.250 38.000 0.062 0.000 1.057 320 I HN 0.290 nan 8.210 nan 0.000 0.413 321 G N 0.805 109.551 108.800 -0.089 0.000 2.421 321 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 321 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 321 G C 1.720 176.535 174.900 -0.142 0.000 1.171 321 G CA 0.848 45.856 45.100 -0.154 0.000 0.775 321 G HN 0.306 nan 8.290 nan 0.000 0.543 322 K N -0.009 120.348 120.400 -0.072 0.000 2.044 322 K HA -0.014 4.305 4.320 -0.002 0.000 0.204 322 K C 1.874 178.436 176.600 -0.064 0.000 1.049 322 K CA 1.161 57.415 56.287 -0.055 0.000 0.945 322 K CB 0.048 32.535 32.500 -0.021 0.000 0.724 322 K HN 0.091 nan 8.250 nan 0.000 0.440 323 E N 0.007 120.174 120.200 -0.055 0.000 2.479 323 E HA 0.102 4.451 4.350 -0.002 0.000 0.193 323 E C 1.324 177.885 176.600 -0.066 0.000 1.049 323 E CA 0.266 56.639 56.400 -0.044 0.000 0.870 323 E CB 0.689 30.381 29.700 -0.013 0.000 0.944 323 E HN 0.441 nan 8.360 nan 0.000 0.492 324 I N -1.124 119.362 120.570 -0.139 0.000 3.859 324 I HA 0.058 4.227 4.170 -0.002 0.000 0.266 324 I C 1.893 177.789 176.117 -0.369 0.000 1.132 324 I CA -0.040 61.146 61.300 -0.190 0.000 1.361 324 I CB 0.055 37.954 38.000 -0.169 0.000 1.690 324 I HN -0.071 nan 8.210 nan 0.000 0.424 325 I N 2.200 122.400 120.570 -0.617 0.000 2.226 325 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 325 I C 2.171 178.089 176.117 -0.332 0.000 1.100 325 I CA 1.457 62.309 61.300 -0.748 0.000 1.374 325 I CB -0.298 37.205 38.000 -0.829 0.000 1.057 325 I HN 0.186 nan 8.210 nan 0.000 0.413 326 A N 0.864 123.547 122.820 -0.229 0.000 2.176 326 A HA -0.019 4.300 4.320 -0.002 0.000 0.214 326 A C 0.804 178.333 177.584 -0.091 0.000 1.327 326 A CA 0.094 52.056 52.037 -0.125 0.000 1.015 326 A CB -0.740 18.205 19.000 -0.092 0.000 0.818 326 A HN 0.321 nan 8.150 nan 0.000 0.500 327 K N 0.000 120.338 120.400 -0.104 0.000 2.780 327 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 327 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 327 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543