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_D 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 0.000 176.178 176.300 -0.203 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 1 M CB 0.000 32.455 32.600 -0.242 0.000 1.302 2 K N 3.113 123.366 120.400 -0.245 0.000 2.098 2 K HA 0.741 5.056 4.320 -0.008 0.000 0.261 2 K C -1.301 175.065 176.600 -0.391 0.000 0.987 2 K CA -0.349 55.877 56.287 -0.101 0.000 0.916 2 K CB 1.147 33.689 32.500 0.071 0.000 1.039 2 K HN 0.551 nan 8.250 nan 0.000 0.455 3 F N -0.250 119.731 119.950 0.051 0.000 2.540 3 F HA 0.458 4.980 4.527 -0.008 0.000 0.317 3 F C 0.635 176.587 175.800 0.253 0.000 1.104 3 F CA -0.540 57.473 58.000 0.022 0.000 0.913 3 F CB 2.321 41.144 39.000 -0.295 0.000 1.170 3 F HN 0.604 nan 8.300 nan 0.000 0.450 4 G N 2.068 111.144 108.800 0.460 0.000 2.714 4 G HA2 0.801 4.756 3.960 -0.008 0.000 0.292 4 G HA3 0.801 4.756 3.960 -0.008 0.000 0.292 4 G C -2.012 173.070 174.900 0.302 0.000 1.308 4 G CA -0.882 44.501 45.100 0.473 0.000 0.964 4 G HN 0.713 nan 8.290 nan 0.000 0.484 5 I N -0.774 119.810 120.570 0.023 0.000 2.827 5 I HA 0.494 4.659 4.170 -0.008 0.000 0.298 5 I C -1.229 174.596 176.117 -0.486 0.000 1.235 5 I CA -0.799 60.267 61.300 -0.391 0.000 1.021 5 I CB 2.457 39.951 38.000 -0.845 0.000 1.259 5 I HN 0.584 nan 8.210 nan 0.000 0.427 6 E N 6.507 126.315 120.200 -0.655 0.000 2.183 6 E HA 0.479 4.824 4.350 -0.008 0.000 0.271 6 E C -2.061 174.110 176.600 -0.715 0.000 0.919 6 E CA -0.480 55.615 56.400 -0.509 0.000 0.781 6 E CB 1.485 30.954 29.700 -0.384 0.000 1.140 6 E HN 0.476 nan 8.360 nan 0.000 0.402 7 F N 2.200 122.174 119.950 0.040 0.000 2.551 7 F HA 0.371 4.893 4.527 -0.008 0.000 0.316 7 F C -0.355 175.485 175.800 0.066 0.000 1.089 7 F CA -1.135 56.886 58.000 0.034 0.000 0.915 7 F CB 2.029 41.062 39.000 0.054 0.000 1.186 7 F HN 0.131 nan 8.300 nan 0.000 0.456 8 V N 3.311 123.367 119.914 0.235 0.000 2.394 8 V HA 0.259 4.374 4.120 -0.008 0.000 0.282 8 V C -2.043 174.131 176.094 0.134 0.000 1.031 8 V CA -1.769 60.624 62.300 0.154 0.000 0.881 8 V CB 1.603 33.475 31.823 0.082 0.000 0.982 8 V HN 0.527 nan 8.190 nan 0.000 0.451 9 P HA 0.003 nan 4.420 nan 0.000 0.286 9 P C 0.984 178.307 177.300 0.039 0.000 1.577 9 P CA 0.402 63.544 63.100 0.070 0.000 0.805 9 P CB -0.242 31.492 31.700 0.056 0.000 1.706 10 S N -3.336 112.386 115.700 0.037 0.000 2.593 10 S HA 0.084 4.549 4.470 -0.008 0.000 0.217 10 S C 0.617 175.229 174.600 0.019 0.000 0.966 10 S CA -0.067 58.139 58.200 0.009 0.000 0.914 10 S CB -0.193 63.002 63.200 -0.010 0.000 0.776 10 S HN 0.026 nan 8.310 nan 0.000 0.523 11 D N 2.204 122.626 120.400 0.036 0.000 2.299 11 D HA 0.538 5.173 4.640 -0.008 0.000 0.243 11 D C -2.902 173.400 176.300 0.004 0.000 0.982 11 D CA -1.953 52.062 54.000 0.026 0.000 0.924 11 D CB 1.426 42.258 40.800 0.054 0.000 1.238 11 D HN 0.005 nan 8.370 nan 0.000 0.484 12 P HA 0.114 nan 4.420 nan 0.000 0.269 12 P C 0.087 177.364 177.300 -0.040 0.000 1.215 12 P CA -0.129 62.956 63.100 -0.026 0.000 0.780 12 P CB 0.664 32.342 31.700 -0.037 0.000 0.898 13 A N 2.439 125.241 122.820 -0.030 0.000 1.940 13 A HA -0.192 4.124 4.320 -0.008 0.000 0.219 13 A C 1.865 179.408 177.584 -0.069 0.000 1.176 13 A CA 1.502 53.517 52.037 -0.037 0.000 0.631 13 A CB -1.459 17.532 19.000 -0.016 0.000 0.814 13 A HN 0.558 nan 8.150 nan 0.000 0.446 14 L N -0.072 121.110 121.223 -0.068 0.000 2.083 14 L HA -0.120 4.215 4.340 -0.008 0.000 0.209 14 L C 2.252 179.045 176.870 -0.128 0.000 1.083 14 L CA 2.556 57.348 54.840 -0.081 0.000 0.752 14 L CB -0.563 41.455 42.059 -0.069 0.000 0.899 14 L HN 0.481 nan 8.230 nan 0.000 0.433 15 K N -0.609 119.695 120.400 -0.159 0.000 2.097 15 K HA -0.123 4.192 4.320 -0.008 0.000 0.205 15 K C 2.123 178.462 176.600 -0.435 0.000 1.050 15 K CA 1.524 57.647 56.287 -0.273 0.000 0.938 15 K CB -0.164 32.197 32.500 -0.231 0.000 0.718 15 K HN 0.391 nan 8.250 nan 0.000 0.442 16 I N 1.032 121.422 120.570 -0.299 0.000 2.315 16 I HA -0.233 3.932 4.170 -0.008 0.000 0.248 16 I C 2.394 178.290 176.117 -0.368 0.000 1.117 16 I CA 1.016 62.099 61.300 -0.362 0.000 1.404 16 I CB -0.303 37.582 38.000 -0.192 0.000 1.071 16 I HN 0.240 nan 8.210 nan 0.000 0.419 17 A N 0.236 122.928 122.820 -0.213 0.000 1.948 17 A HA -0.308 4.008 4.320 -0.008 0.000 0.220 17 A C 2.277 179.776 177.584 -0.141 0.000 1.177 17 A CA 1.818 53.770 52.037 -0.141 0.000 0.636 17 A CB -0.994 17.960 19.000 -0.075 0.000 0.815 17 A HN 0.552 nan 8.150 nan 0.000 0.449 18 Y N -0.804 119.324 120.300 -0.288 0.000 2.163 18 Y HA -0.200 4.345 4.550 -0.008 0.000 0.288 18 Y C 2.104 177.885 175.900 -0.197 0.000 1.136 18 Y CA 1.540 59.490 58.100 -0.249 0.000 1.147 18 Y CB -0.618 37.660 38.460 -0.303 0.000 0.987 18 Y HN 0.373 nan 8.280 nan 0.000 0.509 19 Y N -0.063 119.946 120.300 -0.486 0.000 2.207 19 Y HA -0.167 4.378 4.550 -0.008 0.000 0.287 19 Y C 2.700 178.316 175.900 -0.473 0.000 1.156 19 Y CA 0.870 58.614 58.100 -0.594 0.000 1.182 19 Y CB -1.431 36.510 38.460 -0.866 0.000 0.979 19 Y HN 0.244 nan 8.280 nan 0.000 0.521 20 A N -0.187 122.463 122.820 -0.283 0.000 1.897 20 A HA -0.174 4.142 4.320 -0.008 0.000 0.215 20 A C 2.237 179.761 177.584 -0.099 0.000 1.181 20 A CA 1.798 53.782 52.037 -0.088 0.000 0.620 20 A CB -0.492 18.471 19.000 -0.062 0.000 0.821 20 A HN 0.280 nan 8.150 nan 0.000 0.443 21 K N -0.231 120.077 120.400 -0.153 0.000 2.026 21 K HA -0.100 4.215 4.320 -0.008 0.000 0.208 21 K C 1.741 178.255 176.600 -0.143 0.000 1.048 21 K CA 1.497 57.714 56.287 -0.116 0.000 0.929 21 K CB -0.653 31.797 32.500 -0.083 0.000 0.713 21 K HN 0.288 nan 8.250 nan 0.000 0.439 22 L N 0.646 121.693 121.223 -0.294 0.000 2.013 22 L HA -0.172 4.164 4.340 -0.008 0.000 0.212 22 L C 1.945 178.772 176.870 -0.072 0.000 1.073 22 L CA 2.010 56.708 54.840 -0.237 0.000 0.753 22 L CB -0.919 40.903 42.059 -0.394 0.000 0.890 22 L HN 0.206 nan 8.230 nan 0.000 0.432 23 S N -0.798 114.853 115.700 -0.082 0.000 2.382 23 S HA -0.250 4.216 4.470 -0.008 0.000 0.228 23 S C 1.860 176.547 174.600 0.144 0.000 1.027 23 S CA 1.418 59.595 58.200 -0.039 0.000 0.991 23 S CB -0.362 62.648 63.200 -0.317 0.000 0.823 23 S HN 0.616 nan 8.310 nan 0.000 0.469 24 E N 1.169 121.397 120.200 0.047 0.000 2.077 24 E HA -0.221 4.124 4.350 -0.008 0.000 0.193 24 E C 2.030 178.665 176.600 0.060 0.000 0.989 24 E CA 1.132 57.565 56.400 0.054 0.000 0.800 24 E CB -0.105 29.599 29.700 0.007 0.000 0.746 24 E HN 0.580 nan 8.360 nan 0.000 0.452 25 Q N -0.475 119.348 119.800 0.038 0.000 2.224 25 Q HA -0.111 4.225 4.340 -0.008 0.000 0.203 25 Q C 1.794 177.823 176.000 0.049 0.000 0.970 25 Q CA 0.786 56.609 55.803 0.033 0.000 0.865 25 Q CB 0.154 28.902 28.738 0.018 0.000 0.922 25 Q HN 0.239 nan 8.270 nan 0.000 0.445 26 Q N -0.769 119.089 119.800 0.097 0.000 2.365 26 Q HA 0.082 4.418 4.340 -0.008 0.000 0.203 26 Q C 0.850 176.872 176.000 0.037 0.000 0.929 26 Q CA 0.787 56.648 55.803 0.096 0.000 0.948 26 Q CB 0.982 29.839 28.738 0.198 0.000 1.043 26 Q HN 0.556 nan 8.270 nan 0.000 0.505 27 G N 0.500 109.336 108.800 0.059 0.000 2.141 27 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.231 27 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.231 27 G C -0.126 174.766 174.900 -0.013 0.000 0.984 27 G CA -0.343 44.749 45.100 -0.014 0.000 0.660 27 G HN 0.255 nan 8.290 nan 0.000 0.525 28 F N 1.104 121.050 119.950 -0.007 0.000 2.450 28 F HA 0.373 4.895 4.527 -0.008 0.000 0.339 28 F C 1.571 177.389 175.800 0.029 0.000 1.146 28 F CA 0.269 58.294 58.000 0.042 0.000 1.267 28 F CB 0.613 39.628 39.000 0.025 0.000 1.178 28 F HN -0.002 nan 8.300 nan 0.000 0.585 29 D N -0.783 119.767 120.400 0.250 0.000 2.324 29 D HA -0.009 4.626 4.640 -0.008 0.000 0.212 29 D C 0.245 176.440 176.300 -0.175 0.000 0.984 29 D CA 1.032 55.071 54.000 0.064 0.000 0.885 29 D CB 0.291 41.184 40.800 0.156 0.000 0.996 29 D HN 0.386 nan 8.370 nan 0.000 0.505 30 H N -0.188 118.902 119.070 0.034 0.000 2.806 30 H HA 0.371 4.922 4.556 -0.008 0.000 0.367 30 H C -0.863 174.316 175.328 -0.249 0.000 1.136 30 H CA -0.677 55.237 56.048 -0.224 0.000 1.178 30 H CB 3.089 32.641 29.762 -0.350 0.000 1.718 30 H HN -0.177 nan 8.280 nan 0.000 0.540 31 V N 1.410 121.164 119.914 -0.268 0.000 2.604 31 V HA 0.562 4.677 4.120 -0.008 0.000 0.305 31 V C -1.619 174.309 176.094 -0.277 0.000 1.043 31 V CA -0.620 61.580 62.300 -0.167 0.000 0.888 31 V CB 1.570 33.414 31.823 0.036 0.000 0.995 31 V HN 0.608 nan 8.190 nan 0.000 0.429 32 W N 4.851 126.157 121.300 0.010 0.000 2.666 32 W HA 0.804 5.458 4.660 -0.009 0.000 0.334 32 W C -0.563 176.001 176.519 0.075 0.000 1.051 32 W CA -0.823 56.561 57.345 0.065 0.000 1.224 32 W CB 1.977 31.530 29.460 0.155 0.000 1.405 32 W HN 0.402 nan 8.180 nan 0.000 0.513 33 I N 2.791 123.555 120.570 0.323 0.000 2.465 33 I HA 0.233 4.399 4.170 -0.008 0.000 0.291 33 I C 0.575 176.801 176.117 0.182 0.000 1.014 33 I CA -0.909 60.524 61.300 0.222 0.000 1.093 33 I CB 1.194 39.277 38.000 0.138 0.000 1.267 33 I HN 0.441 nan 8.210 nan 0.000 0.431 34 T N 1.114 115.775 114.554 0.179 0.000 2.899 34 T HA 0.282 4.627 4.350 -0.008 0.000 0.295 34 T C -0.249 174.483 174.700 0.054 0.000 1.033 34 T CA -0.561 61.626 62.100 0.144 0.000 1.084 34 T CB 1.619 70.642 68.868 0.260 0.000 0.979 34 T HN 0.493 nan 8.240 nan 0.000 0.532 35 D N 0.681 121.011 120.400 -0.116 0.000 2.462 35 D HA 0.311 4.946 4.640 -0.008 0.000 0.245 35 D C -1.450 174.608 176.300 -0.403 0.000 1.122 35 D CA -0.465 53.433 54.000 -0.171 0.000 0.864 35 D CB 0.268 40.987 40.800 -0.134 0.000 1.098 35 D HN 0.739 nan 8.370 nan 0.000 0.541 36 H N 2.084 121.174 119.070 0.033 0.000 2.877 36 H HA 0.125 4.677 4.556 -0.007 0.000 0.347 36 H C 0.275 175.582 175.328 -0.035 0.000 1.042 36 H CA -0.868 55.198 56.048 0.031 0.000 1.276 36 H CB 1.112 30.845 29.762 -0.048 0.000 1.681 36 H HN 0.333 nan 8.280 nan 0.000 0.521 37 Y N 2.513 122.911 120.300 0.164 0.000 2.298 37 Y HA -0.287 4.258 4.550 -0.008 0.000 0.287 37 Y C 1.337 177.296 175.900 0.099 0.000 1.164 37 Y CA 1.923 60.090 58.100 0.112 0.000 1.229 37 Y CB -0.629 37.889 38.460 0.097 0.000 0.977 37 Y HN 0.692 nan 8.280 nan 0.000 0.538 38 N N -0.613 117.370 118.700 -1.195 0.000 2.494 38 N HA -0.065 4.670 4.740 -0.008 0.000 0.182 38 N C 0.128 175.466 175.510 -0.285 0.000 1.076 38 N CA 0.450 53.017 53.050 -0.805 0.000 0.908 38 N CB -0.109 37.868 38.487 -0.850 0.000 0.967 38 N HN 0.257 nan 8.380 nan 0.000 0.449 39 N N 0.395 118.997 118.700 -0.163 0.000 2.725 39 N HA 0.292 5.027 4.740 -0.008 0.000 0.312 39 N C -0.454 175.045 175.510 -0.018 0.000 1.295 39 N CA -0.640 52.373 53.050 -0.061 0.000 0.914 39 N CB 0.614 39.092 38.487 -0.015 0.000 1.177 39 N HN -0.010 nan 8.380 nan 0.000 0.601 40 R N 0.419 120.921 120.500 0.004 0.000 2.734 40 R HA 0.021 4.356 4.340 -0.008 0.000 0.266 40 R C -0.289 176.026 176.300 0.026 0.000 1.044 40 R CA -0.125 55.986 56.100 0.018 0.000 1.128 40 R CB -0.054 30.256 30.300 0.018 0.000 1.010 40 R HN 0.542 nan 8.270 nan 0.000 0.461 41 D N 0.859 121.281 120.400 0.037 0.000 2.583 41 D HA -0.111 4.524 4.640 -0.008 0.000 0.232 41 D C 0.954 177.251 176.300 -0.005 0.000 1.128 41 D CA 0.317 54.342 54.000 0.042 0.000 0.859 41 D CB 0.863 41.711 40.800 0.080 0.000 1.169 41 D HN 0.203 nan 8.370 nan 0.000 0.481 42 V N 4.411 124.268 119.914 -0.095 0.000 2.515 42 V HA -0.226 3.890 4.120 -0.008 0.000 0.250 42 V C 0.970 176.896 176.094 -0.281 0.000 1.058 42 V CA 1.627 63.794 62.300 -0.222 0.000 1.064 42 V CB -0.693 30.900 31.823 -0.384 0.000 0.675 42 V HN 0.685 nan 8.190 nan 0.000 0.461 43 Y N 0.730 121.065 120.300 0.059 0.000 2.347 43 Y HA -0.016 4.530 4.550 -0.007 0.000 0.294 43 Y C 2.855 178.776 175.900 0.035 0.000 1.117 43 Y CA 1.170 59.298 58.100 0.048 0.000 1.184 43 Y CB -0.777 37.709 38.460 0.045 0.000 1.047 43 Y HN 0.442 nan 8.280 nan 0.000 0.546 44 S N -1.392 114.403 115.700 0.159 0.000 2.383 44 S HA -0.166 4.299 4.470 -0.008 0.000 0.227 44 S C 1.916 176.555 174.600 0.065 0.000 1.026 44 S CA 1.622 59.880 58.200 0.097 0.000 0.981 44 S CB -1.054 62.188 63.200 0.069 0.000 0.818 44 S HN 0.375 nan 8.310 nan 0.000 0.472 45 T N 3.153 117.736 114.554 0.049 0.000 2.708 45 T HA 0.115 4.461 4.350 -0.008 0.000 0.266 45 T C 1.734 176.456 174.700 0.037 0.000 1.037 45 T CA 1.392 63.511 62.100 0.031 0.000 1.146 45 T CB -0.588 68.295 68.868 0.025 0.000 0.865 45 T HN 0.282 nan 8.240 nan 0.000 0.435 46 L N 0.816 122.069 121.223 0.049 0.000 2.127 46 L HA -0.143 4.192 4.340 -0.008 0.000 0.211 46 L C 2.859 179.768 176.870 0.065 0.000 1.089 46 L CA 1.142 56.020 54.840 0.062 0.000 0.757 46 L CB -0.978 41.139 42.059 0.096 0.000 0.899 46 L HN 0.324 nan 8.230 nan 0.000 0.434 47 T N -0.769 113.831 114.554 0.077 0.000 2.708 47 T HA -0.191 4.155 4.350 -0.008 0.000 0.266 47 T C 1.898 176.614 174.700 0.027 0.000 1.037 47 T CA 1.625 63.757 62.100 0.055 0.000 1.146 47 T CB -0.307 68.594 68.868 0.055 0.000 0.865 47 T HN 0.333 nan 8.240 nan 0.000 0.435 48 V N 1.225 121.150 119.914 0.019 0.000 2.548 48 V HA -0.007 4.108 4.120 -0.008 0.000 0.249 48 V C 2.107 178.198 176.094 -0.006 0.000 1.055 48 V CA 1.331 63.632 62.300 0.002 0.000 1.065 48 V CB -0.805 31.013 31.823 -0.007 0.000 0.681 48 V HN 0.484 nan 8.190 nan 0.000 0.462 49 L N 0.537 121.759 121.223 -0.002 0.000 2.056 49 L HA -0.043 4.292 4.340 -0.008 0.000 0.207 49 L C 3.044 179.910 176.870 -0.008 0.000 1.078 49 L CA 1.738 56.571 54.840 -0.011 0.000 0.749 49 L CB -1.123 40.936 42.059 -0.000 0.000 0.901 49 L HN 0.470 nan 8.230 nan 0.000 0.433 50 A N 0.367 123.189 122.820 0.004 0.000 1.902 50 A HA -0.169 4.147 4.320 -0.008 0.000 0.217 50 A C 2.224 179.807 177.584 -0.001 0.000 1.181 50 A CA 1.411 53.449 52.037 0.002 0.000 0.623 50 A CB -0.675 18.334 19.000 0.016 0.000 0.818 50 A HN 0.382 nan 8.150 nan 0.000 0.443 51 L N -0.433 120.790 121.223 -0.001 0.000 2.201 51 L HA -0.098 4.237 4.340 -0.008 0.000 0.212 51 L C 1.339 178.205 176.870 -0.007 0.000 1.105 51 L CA 0.843 55.681 54.840 -0.003 0.000 0.775 51 L CB -0.405 41.651 42.059 -0.004 0.000 0.913 51 L HN 0.408 nan 8.230 nan 0.000 0.440 52 N N -0.424 118.271 118.700 -0.010 0.000 2.230 52 N HA 0.049 4.785 4.740 -0.008 0.000 0.202 52 N C 0.410 175.912 175.510 -0.012 0.000 1.119 52 N CA 0.344 53.388 53.050 -0.010 0.000 0.851 52 N CB 0.678 39.157 38.487 -0.014 0.000 0.990 52 N HN 0.386 nan 8.380 nan 0.000 0.497 53 T N -2.830 111.715 114.554 -0.014 0.000 2.858 53 T HA 0.494 4.839 4.350 -0.008 0.000 0.285 53 T C 0.390 175.082 174.700 -0.013 0.000 1.052 53 T CA -0.625 61.465 62.100 -0.017 0.000 1.009 53 T CB 1.877 70.730 68.868 -0.025 0.000 1.241 53 T HN -0.130 nan 8.240 nan 0.000 0.542 54 N N -0.947 117.744 118.700 -0.015 0.000 2.297 54 N HA 0.145 4.880 4.740 -0.008 0.000 0.247 54 N C 1.363 176.863 175.510 -0.017 0.000 1.138 54 N CA 0.319 53.362 53.050 -0.012 0.000 0.813 54 N CB 0.834 39.318 38.487 -0.007 0.000 1.496 54 N HN 0.656 nan 8.380 nan 0.000 0.480 55 S N -0.409 115.278 115.700 -0.022 0.000 2.619 55 S HA 0.301 4.766 4.470 -0.008 0.000 0.238 55 S C 0.460 175.028 174.600 -0.052 0.000 1.068 55 S CA -0.528 57.655 58.200 -0.029 0.000 0.926 55 S CB 0.263 63.452 63.200 -0.018 0.000 0.864 55 S HN 0.179 nan 8.310 nan 0.000 0.493 56 I N 3.066 123.603 120.570 -0.054 0.000 2.752 56 I HA 0.113 4.278 4.170 -0.008 0.000 0.287 56 I C -0.161 175.864 176.117 -0.154 0.000 1.188 56 I CA -0.100 61.145 61.300 -0.092 0.000 1.427 56 I CB 0.626 38.593 38.000 -0.055 0.000 1.365 56 I HN 0.151 nan 8.210 nan 0.000 0.585 57 K N 8.041 128.270 120.400 -0.284 0.000 2.218 57 K HA 0.454 4.769 4.320 -0.008 0.000 0.276 57 K C -0.556 175.849 176.600 -0.324 0.000 1.022 57 K CA -0.341 55.738 56.287 -0.345 0.000 0.946 57 K CB 1.086 33.226 32.500 -0.601 0.000 1.000 57 K HN 0.532 nan 8.250 nan 0.000 0.468 58 I N -2.423 118.005 120.570 -0.236 0.000 2.934 58 I HA 0.847 5.013 4.170 -0.008 0.000 0.306 58 I C -0.239 175.761 176.117 -0.195 0.000 1.110 58 I CA -0.836 60.337 61.300 -0.213 0.000 1.019 58 I CB 2.543 40.487 38.000 -0.093 0.000 1.227 58 I HN 0.686 nan 8.210 nan 0.000 0.434 59 G N 2.762 111.458 108.800 -0.174 0.000 2.338 59 G HA2 0.436 4.391 3.960 -0.008 0.000 0.295 59 G HA3 0.436 4.391 3.960 -0.008 0.000 0.295 59 G C -3.460 171.513 174.900 0.121 0.000 1.461 59 G CA -0.793 44.289 45.100 -0.029 0.000 0.817 59 G HN 0.522 nan 8.290 nan 0.000 0.556 60 P HA 0.403 nan 4.420 nan 0.000 0.276 60 P C 0.113 177.608 177.300 0.326 0.000 1.230 60 P CA 0.049 63.245 63.100 0.159 0.000 0.776 60 P CB 1.611 33.325 31.700 0.023 0.000 0.888 61 G N 2.312 111.275 108.800 0.272 0.000 3.712 61 G HA2 0.518 4.474 3.960 -0.008 0.000 0.327 61 G HA3 0.518 4.474 3.960 -0.008 0.000 0.327 61 G C -0.609 174.258 174.900 -0.055 0.000 1.566 61 G CA -0.476 44.682 45.100 0.097 0.000 0.953 61 G HN 0.485 nan 8.290 nan 0.000 0.488 62 V N -1.458 118.394 119.914 -0.104 0.000 3.040 62 V HA 0.889 5.004 4.120 -0.008 0.000 0.312 62 V C 0.031 176.111 176.094 -0.023 0.000 1.115 62 V CA -0.685 61.582 62.300 -0.056 0.000 0.998 62 V CB 1.374 33.135 31.823 -0.104 0.000 1.042 62 V HN 0.334 nan 8.190 nan 0.000 0.433 63 T N 1.730 116.307 114.554 0.038 0.000 2.891 63 T HA 0.652 4.998 4.350 -0.008 0.000 0.294 63 T C -0.164 174.611 174.700 0.125 0.000 1.065 63 T CA 0.315 62.452 62.100 0.062 0.000 0.936 63 T CB 0.975 69.901 68.868 0.097 0.000 1.415 63 T HN 1.326 nan 8.240 nan 0.000 0.572 64 N N -1.611 117.204 118.700 0.192 0.000 2.972 64 N HA 0.392 5.127 4.740 -0.008 0.000 0.262 64 N C -0.286 175.369 175.510 0.242 0.000 1.478 64 N CA -0.774 52.442 53.050 0.277 0.000 0.841 64 N CB 0.972 39.737 38.487 0.462 0.000 1.512 64 N HN 0.268 nan 8.380 nan 0.000 0.548 65 S N -1.452 114.377 115.700 0.215 0.000 2.575 65 S HA 0.153 4.618 4.470 -0.008 0.000 0.215 65 S C 0.071 174.577 174.600 -0.157 0.000 0.966 65 S CA -0.026 58.164 58.200 -0.016 0.000 0.911 65 S CB -0.543 62.550 63.200 -0.177 0.000 0.780 65 S HN 0.523 nan 8.310 nan 0.000 0.514 66 Y N 1.247 121.618 120.300 0.119 0.000 2.500 66 Y HA 0.060 4.607 4.550 -0.006 0.000 0.284 66 Y C 2.847 178.680 175.900 -0.111 0.000 1.118 66 Y CA 0.902 58.980 58.100 -0.037 0.000 1.241 66 Y CB -0.715 37.609 38.460 -0.227 0.000 1.171 66 Y HN 0.324 nan 8.280 nan 0.000 0.540 67 T N -1.327 113.283 114.554 0.094 0.000 3.118 67 T HA 0.191 4.536 4.350 -0.008 0.000 0.260 67 T C 0.613 175.356 174.700 0.072 0.000 1.139 67 T CA 0.247 62.373 62.100 0.043 0.000 1.085 67 T CB -0.045 68.879 68.868 0.095 0.000 0.934 67 T HN 0.034 nan 8.240 nan 0.000 0.518 68 R N 1.253 121.807 120.500 0.090 0.000 2.584 68 R HA 0.322 4.658 4.340 -0.008 0.000 0.276 68 R C -1.128 175.216 176.300 0.074 0.000 1.046 68 R CA -0.790 55.362 56.100 0.088 0.000 0.906 68 R CB 1.211 31.589 30.300 0.130 0.000 1.215 68 R HN 0.161 nan 8.270 nan 0.000 0.449 69 N N 3.277 122.015 118.700 0.063 0.000 2.412 69 N HA -0.017 4.718 4.740 -0.008 0.000 0.254 69 N C -1.768 173.814 175.510 0.119 0.000 1.232 69 N CA -0.761 52.340 53.050 0.085 0.000 0.880 69 N CB 1.165 39.707 38.487 0.091 0.000 1.076 69 N HN 0.243 nan 8.380 nan 0.000 0.458 70 P HA -0.136 nan 4.420 nan 0.000 0.217 70 P C 0.757 178.083 177.300 0.043 0.000 1.148 70 P CA 1.582 64.799 63.100 0.195 0.000 0.828 70 P CB 0.106 32.011 31.700 0.342 0.000 0.783 71 A N -0.607 122.216 122.820 0.004 0.000 1.933 71 A HA -0.171 4.144 4.320 -0.008 0.000 0.218 71 A C 2.105 179.465 177.584 -0.372 0.000 1.175 71 A CA 1.324 53.024 52.037 -0.562 0.000 0.628 71 A CB -1.387 17.352 19.000 -0.434 0.000 0.814 71 A HN 0.048 nan 8.150 nan 0.000 0.444 72 I N 0.051 120.537 120.570 -0.141 0.000 2.226 72 I HA -0.170 3.996 4.170 -0.008 0.000 0.245 72 I C 2.482 178.522 176.117 -0.128 0.000 1.100 72 I CA 1.910 63.143 61.300 -0.111 0.000 1.374 72 I CB -1.860 36.122 38.000 -0.031 0.000 1.057 72 I HN 0.240 nan 8.210 nan 0.000 0.413 73 T N 1.377 115.898 114.554 -0.055 0.000 2.746 73 T HA -0.131 4.214 4.350 -0.008 0.000 0.267 73 T C 2.065 176.722 174.700 -0.072 0.000 1.039 73 T CA 1.594 63.691 62.100 -0.004 0.000 1.142 73 T CB -0.241 68.691 68.868 0.107 0.000 0.866 73 T HN 0.459 nan 8.240 nan 0.000 0.444 74 A N 0.997 123.739 122.820 -0.131 0.000 1.877 74 A HA -0.112 4.204 4.320 -0.008 0.000 0.216 74 A C 2.577 180.065 177.584 -0.159 0.000 1.186 74 A CA 2.244 54.192 52.037 -0.149 0.000 0.620 74 A CB -1.167 17.653 19.000 -0.299 0.000 0.822 74 A HN 0.476 nan 8.150 nan 0.000 0.443 75 S N -0.425 115.156 115.700 -0.199 0.000 2.368 75 S HA -0.136 4.329 4.470 -0.008 0.000 0.225 75 S C 2.218 176.802 174.600 -0.026 0.000 1.030 75 S CA 2.011 60.181 58.200 -0.051 0.000 0.999 75 S CB -0.461 62.706 63.200 -0.055 0.000 0.844 75 S HN 0.576 nan 8.310 nan 0.000 0.459 76 S N 1.253 116.812 115.700 -0.235 0.000 2.355 76 S HA -0.030 4.435 4.470 -0.008 0.000 0.222 76 S C 1.760 176.174 174.600 -0.311 0.000 1.031 76 S CA 1.296 59.204 58.200 -0.488 0.000 0.993 76 S CB -0.559 61.888 63.200 -1.254 0.000 0.859 76 S HN 0.530 nan 8.310 nan 0.000 0.453 77 I N 2.014 122.495 120.570 -0.148 0.000 2.394 77 I HA -0.073 4.092 4.170 -0.008 0.000 0.251 77 I C 2.238 178.396 176.117 0.068 0.000 1.136 77 I CA 0.682 62.026 61.300 0.073 0.000 1.425 77 I CB -0.669 37.416 38.000 0.143 0.000 1.079 77 I HN 0.217 nan 8.210 nan 0.000 0.425 78 A N -0.974 121.876 122.820 0.049 0.000 1.930 78 A HA -0.158 4.157 4.320 -0.008 0.000 0.217 78 A C 2.434 180.171 177.584 0.254 0.000 1.175 78 A CA 1.928 54.022 52.037 0.095 0.000 0.627 78 A CB -0.931 18.030 19.000 -0.064 0.000 0.815 78 A HN 0.441 nan 8.150 nan 0.000 0.443 79 S N -0.220 115.621 115.700 0.234 0.000 2.382 79 S HA -0.085 4.380 4.470 -0.008 0.000 0.228 79 S C 1.730 176.378 174.600 0.080 0.000 1.027 79 S CA 1.440 59.716 58.200 0.127 0.000 0.991 79 S CB -0.416 62.778 63.200 -0.010 0.000 0.823 79 S HN 0.552 nan 8.310 nan 0.000 0.469 80 I N 1.370 121.989 120.570 0.082 0.000 2.546 80 I HA -0.110 4.056 4.170 -0.008 0.000 0.255 80 I C 2.522 178.685 176.117 0.076 0.000 1.163 80 I CA 0.708 62.059 61.300 0.086 0.000 1.457 80 I CB -0.330 37.749 38.000 0.132 0.000 1.092 80 I HN 0.250 nan 8.210 nan 0.000 0.434 81 A N 0.430 123.302 122.820 0.088 0.000 1.930 81 A HA -0.251 4.065 4.320 -0.008 0.000 0.217 81 A C 2.301 179.929 177.584 0.073 0.000 1.175 81 A CA 1.859 53.939 52.037 0.073 0.000 0.627 81 A CB -0.503 18.542 19.000 0.074 0.000 0.815 81 A HN 0.494 nan 8.150 nan 0.000 0.443 82 E N -0.102 120.159 120.200 0.102 0.000 2.028 82 E HA -0.145 4.201 4.350 -0.008 0.000 0.191 82 E C 1.861 178.488 176.600 0.046 0.000 0.988 82 E CA 1.222 57.675 56.400 0.088 0.000 0.799 82 E CB -0.247 29.523 29.700 0.117 0.000 0.755 82 E HN 0.620 nan 8.360 nan 0.000 0.447 83 I N 1.282 121.873 120.570 0.035 0.000 2.264 83 I HA -0.237 3.928 4.170 -0.008 0.000 0.248 83 I C 2.410 178.537 176.117 0.017 0.000 1.111 83 I CA 1.471 62.781 61.300 0.018 0.000 1.382 83 I CB -0.203 37.805 38.000 0.014 0.000 1.060 83 I HN 0.185 nan 8.210 nan 0.000 0.418 84 S N 0.165 115.879 115.700 0.022 0.000 2.575 84 S HA 0.247 4.712 4.470 -0.008 0.000 0.215 84 S C 1.457 176.062 174.600 0.009 0.000 0.966 84 S CA 0.234 58.441 58.200 0.012 0.000 0.911 84 S CB 0.280 63.485 63.200 0.009 0.000 0.780 84 S HN 0.590 nan 8.310 nan 0.000 0.514 85 G N 0.745 109.556 108.800 0.018 0.000 2.256 85 G HA2 0.170 4.125 3.960 -0.008 0.000 0.272 85 G HA3 0.170 4.125 3.960 -0.008 0.000 0.272 85 G C 0.904 175.814 174.900 0.016 0.000 1.076 85 G CA 0.076 45.186 45.100 0.016 0.000 0.882 85 G HN 1.851 nan 8.290 nan 0.000 0.497 86 G N -1.283 107.530 108.800 0.023 0.000 2.149 86 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.235 86 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.235 86 G C 0.768 175.673 174.900 0.009 0.000 1.018 86 G CA 0.927 46.040 45.100 0.022 0.000 0.728 86 G HN 1.058 nan 8.290 nan 0.000 0.508 87 R N -0.231 120.267 120.500 -0.003 0.000 2.393 87 R HA 0.507 4.843 4.340 -0.008 0.000 0.244 87 R C 1.346 177.623 176.300 -0.039 0.000 0.920 87 R CA 0.500 56.579 56.100 -0.034 0.000 1.076 87 R CB 0.584 30.854 30.300 -0.051 0.000 1.119 87 R HN 0.549 nan 8.270 nan 0.000 0.524 88 A N 1.274 124.095 122.820 0.003 0.000 2.354 88 A HA 0.444 4.759 4.320 -0.008 0.000 0.269 88 A C -0.318 177.289 177.584 0.038 0.000 1.109 88 A CA -0.327 51.722 52.037 0.020 0.000 0.800 88 A CB 1.098 20.136 19.000 0.063 0.000 1.045 88 A HN 0.073 nan 8.150 nan 0.000 0.489 89 V N 3.778 123.709 119.914 0.028 0.000 2.841 89 V HA 0.669 4.784 4.120 -0.008 0.000 0.310 89 V C -1.488 174.694 176.094 0.147 0.000 1.090 89 V CA -0.826 61.528 62.300 0.089 0.000 0.930 89 V CB 1.776 33.622 31.823 0.038 0.000 1.014 89 V HN 1.002 nan 8.190 nan 0.000 0.425 90 L N 6.179 127.542 121.223 0.234 0.000 2.272 90 L HA 0.901 5.236 4.340 -0.008 0.000 0.289 90 L C 0.460 177.523 176.870 0.322 0.000 1.032 90 L CA 0.513 55.508 54.840 0.259 0.000 0.810 90 L CB 1.033 43.222 42.059 0.216 0.000 1.205 90 L HN 0.890 nan 8.230 nan 0.000 0.422 91 G N 6.047 115.037 108.800 0.316 0.000 2.384 91 G HA2 0.541 4.497 3.960 -0.008 0.000 0.316 91 G HA3 0.541 4.497 3.960 -0.008 0.000 0.316 91 G C -1.520 173.458 174.900 0.131 0.000 1.160 91 G CA -0.407 44.824 45.100 0.218 0.000 0.936 91 G HN 0.655 nan 8.290 nan 0.000 0.455 92 L N 3.039 124.330 121.223 0.112 0.000 2.362 92 L HA 0.873 5.209 4.340 -0.008 0.000 0.275 92 L C 0.420 177.334 176.870 0.075 0.000 0.998 92 L CA -0.433 54.470 54.840 0.105 0.000 0.820 92 L CB 2.041 44.178 42.059 0.129 0.000 1.270 92 L HN 0.631 nan 8.230 nan 0.000 0.415 93 G N 2.739 111.592 108.800 0.087 0.000 2.818 93 G HA2 0.539 4.494 3.960 -0.008 0.000 0.286 93 G HA3 0.539 4.494 3.960 -0.008 0.000 0.286 93 G C -2.570 172.448 174.900 0.196 0.000 1.364 93 G CA -0.778 44.376 45.100 0.089 0.000 0.938 93 G HN 0.438 nan 8.290 nan 0.000 0.490 94 P HA 0.190 nan 4.420 nan 0.000 0.240 94 P C 0.866 178.508 177.300 0.570 0.000 1.190 94 P CA 1.190 64.565 63.100 0.459 0.000 0.781 94 P CB 0.620 32.532 31.700 0.353 0.000 0.931 95 G N 1.640 110.555 108.800 0.192 0.000 2.663 95 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.686 95 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.686 95 G C -1.321 173.170 174.900 -0.681 0.000 1.246 95 G CA -0.442 44.463 45.100 -0.324 0.000 0.795 95 G HN 0.375 nan 8.290 nan 0.000 0.627 96 D N 0.881 120.776 120.400 -0.841 0.000 2.168 96 D HA 0.331 4.967 4.640 -0.008 0.000 0.246 96 D C 1.172 176.823 176.300 -1.081 0.000 1.050 96 D CA -0.638 52.917 54.000 -0.742 0.000 0.857 96 D CB 2.062 42.680 40.800 -0.303 0.000 1.169 96 D HN 0.620 nan 8.370 nan 0.000 0.453 97 K N 1.668 121.397 120.400 -1.119 0.000 2.089 97 K HA -0.268 4.047 4.320 -0.008 0.000 0.210 97 K C 1.837 178.203 176.600 -0.390 0.000 1.048 97 K CA 1.769 57.543 56.287 -0.856 0.000 0.926 97 K CB -0.254 31.948 32.500 -0.498 0.000 0.714 97 K HN 0.548 nan 8.250 nan 0.000 0.448 98 A N 0.433 123.100 122.820 -0.255 0.000 1.865 98 A HA -0.168 4.147 4.320 -0.008 0.000 0.217 98 A C 2.214 179.780 177.584 -0.030 0.000 1.191 98 A CA 2.340 54.317 52.037 -0.099 0.000 0.623 98 A CB -1.154 17.817 19.000 -0.048 0.000 0.826 98 A HN 0.469 nan 8.150 nan 0.000 0.444 99 T N -0.341 114.199 114.554 -0.023 0.000 2.759 99 T HA -0.105 4.240 4.350 -0.008 0.000 0.269 99 T C 1.532 176.375 174.700 0.240 0.000 1.042 99 T CA 1.482 63.683 62.100 0.169 0.000 1.140 99 T CB -0.381 68.636 68.868 0.248 0.000 0.864 99 T HN 0.364 nan 8.240 nan 0.000 0.455 100 F N 1.931 121.773 119.950 -0.180 0.000 2.259 100 F HA 0.021 4.543 4.527 -0.008 0.000 0.298 100 F C 2.253 177.949 175.800 -0.175 0.000 1.088 100 F CA -0.130 57.734 58.000 -0.227 0.000 1.358 100 F CB -0.939 37.810 39.000 -0.418 0.000 1.040 100 F HN 0.160 nan 8.300 nan 0.000 0.505 101 D N 0.203 120.628 120.400 0.040 0.000 2.097 101 D HA -0.152 4.483 4.640 -0.008 0.000 0.195 101 D C 2.386 178.678 176.300 -0.013 0.000 0.989 101 D CA 1.548 55.549 54.000 0.001 0.000 0.827 101 D CB -0.409 40.385 40.800 -0.010 0.000 0.966 101 D HN 0.204 nan 8.370 nan 0.000 0.456 102 A N 0.794 123.612 122.820 -0.003 0.000 1.940 102 A HA -0.139 4.176 4.320 -0.008 0.000 0.219 102 A C 2.158 179.657 177.584 -0.141 0.000 1.176 102 A CA 1.240 53.254 52.037 -0.038 0.000 0.631 102 A CB -0.530 18.486 19.000 0.026 0.000 0.814 102 A HN 0.194 nan 8.150 nan 0.000 0.446 103 M N -1.022 118.474 119.600 -0.173 0.000 2.618 103 M HA 0.162 4.637 4.480 -0.008 0.000 0.240 103 M C 1.197 177.401 176.300 -0.159 0.000 1.123 103 M CA 0.674 55.825 55.300 -0.248 0.000 1.060 103 M CB 0.051 32.492 32.600 -0.266 0.000 1.535 103 M HN 0.586 nan 8.290 nan 0.000 0.507 104 G N 2.382 111.120 108.800 -0.104 0.000 2.246 104 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.273 104 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.273 104 G C -0.182 174.666 174.900 -0.086 0.000 1.055 104 G CA -0.107 44.949 45.100 -0.074 0.000 0.851 104 G HN 0.502 nan 8.290 nan 0.000 0.500 105 I N 0.723 121.222 120.570 -0.119 0.000 2.354 105 I HA 0.552 4.717 4.170 -0.008 0.000 0.292 105 I C 0.822 176.887 176.117 -0.087 0.000 0.989 105 I CA -0.750 60.443 61.300 -0.177 0.000 1.188 105 I CB 1.856 39.563 38.000 -0.489 0.000 1.342 105 I HN 0.287 nan 8.210 nan 0.000 0.457 106 A N 6.736 129.543 122.820 -0.021 0.000 2.410 106 A HA 0.063 4.378 4.320 -0.008 0.000 0.292 106 A C -0.513 177.143 177.584 0.119 0.000 1.232 106 A CA -0.231 51.844 52.037 0.064 0.000 0.893 106 A CB -0.262 18.781 19.000 0.073 0.000 1.131 106 A HN 0.759 nan 8.150 nan 0.000 0.530 107 W N 4.347 125.609 121.300 -0.065 0.000 1.839 107 W HA 0.206 4.862 4.660 -0.008 0.000 0.489 107 W C 0.531 177.040 176.519 -0.017 0.000 0.789 107 W CA -0.486 56.775 57.345 -0.140 0.000 1.900 107 W CB -0.126 29.311 29.460 -0.038 0.000 1.773 107 W HN 0.586 nan 8.180 nan 0.000 0.251 108 K N 4.338 124.892 120.400 0.256 0.000 2.234 108 K HA 0.128 4.444 4.320 -0.008 0.000 0.277 108 K C 0.544 177.246 176.600 0.171 0.000 1.038 108 K CA -0.415 55.983 56.287 0.185 0.000 0.888 108 K CB 0.284 32.893 32.500 0.182 0.000 1.091 108 K HN 0.250 nan 8.250 nan 0.000 0.467 109 K N 3.296 123.716 120.400 0.034 0.000 3.689 109 K HA -0.164 4.151 4.320 -0.008 0.000 0.276 109 K C -2.252 174.359 176.600 0.019 0.000 0.932 109 K CA -0.101 56.185 56.287 -0.001 0.000 0.758 109 K CB -0.766 31.748 32.500 0.024 0.000 1.500 109 K HN 0.551 nan 8.250 nan 0.000 0.448 110 P HA -0.233 nan 4.420 nan 0.000 0.216 110 P C 1.446 178.746 177.300 0.001 0.000 1.157 110 P CA 0.864 63.933 63.100 -0.052 0.000 0.880 110 P CB 0.170 31.590 31.700 -0.466 0.000 0.791 111 L N -0.506 120.680 121.223 -0.060 0.000 1.970 111 L HA -0.166 4.169 4.340 -0.008 0.000 0.212 111 L C 2.431 179.296 176.870 -0.007 0.000 1.071 111 L CA 2.373 57.193 54.840 -0.033 0.000 0.751 111 L CB -1.714 40.314 42.059 -0.051 0.000 0.889 111 L HN -0.105 nan 8.230 nan 0.000 0.432 112 A N -2.138 120.677 122.820 -0.008 0.000 1.902 112 A HA -0.196 4.119 4.320 -0.008 0.000 0.217 112 A C 2.258 179.843 177.584 0.002 0.000 1.181 112 A CA 2.211 54.247 52.037 -0.002 0.000 0.623 112 A CB -1.089 17.909 19.000 -0.003 0.000 0.818 112 A HN 0.502 nan 8.150 nan 0.000 0.443 113 T N -0.092 114.466 114.554 0.006 0.000 2.652 113 T HA -0.144 4.201 4.350 -0.008 0.000 0.267 113 T C 2.023 176.710 174.700 -0.022 0.000 1.039 113 T CA 2.069 64.148 62.100 -0.034 0.000 1.153 113 T CB -0.664 68.156 68.868 -0.080 0.000 0.863 113 T HN 0.545 nan 8.240 nan 0.000 0.428 114 T N 1.473 116.040 114.554 0.022 0.000 2.746 114 T HA -0.085 4.260 4.350 -0.008 0.000 0.267 114 T C 1.971 176.694 174.700 0.039 0.000 1.039 114 T CA 1.296 63.424 62.100 0.047 0.000 1.142 114 T CB -0.158 68.754 68.868 0.073 0.000 0.866 114 T HN 0.403 nan 8.240 nan 0.000 0.444 115 K N 0.911 121.327 120.400 0.026 0.000 2.025 115 K HA -0.103 4.212 4.320 -0.008 0.000 0.207 115 K C 2.258 178.877 176.600 0.030 0.000 1.049 115 K CA 1.398 57.700 56.287 0.024 0.000 0.933 115 K CB -0.036 32.472 32.500 0.012 0.000 0.714 115 K HN 0.342 nan 8.250 nan 0.000 0.438 116 E N -0.066 120.150 120.200 0.028 0.000 2.077 116 E HA -0.182 4.163 4.350 -0.008 0.000 0.193 116 E C 1.912 178.559 176.600 0.079 0.000 0.989 116 E CA 1.101 57.526 56.400 0.043 0.000 0.800 116 E CB -0.097 29.621 29.700 0.030 0.000 0.746 116 E HN 0.442 nan 8.360 nan 0.000 0.452 117 A N 0.924 123.789 122.820 0.075 0.000 1.902 117 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 117 A C 2.143 179.798 177.584 0.118 0.000 1.181 117 A CA 1.120 53.226 52.037 0.116 0.000 0.623 117 A CB -0.532 18.511 19.000 0.071 0.000 0.818 117 A HN 0.171 nan 8.150 nan 0.000 0.443 118 I N -0.888 119.733 120.570 0.085 0.000 2.315 118 I HA -0.234 3.931 4.170 -0.008 0.000 0.248 118 I C 2.724 178.878 176.117 0.061 0.000 1.117 118 I CA 1.579 62.926 61.300 0.079 0.000 1.404 118 I CB -0.155 37.883 38.000 0.064 0.000 1.071 118 I HN 0.399 nan 8.210 nan 0.000 0.419 119 Q N 1.362 121.190 119.800 0.048 0.000 2.079 119 Q HA -0.129 4.206 4.340 -0.008 0.000 0.200 119 Q C 2.151 178.149 176.000 -0.004 0.000 0.974 119 Q CA 2.231 58.045 55.803 0.019 0.000 0.840 119 Q CB -0.313 28.433 28.738 0.014 0.000 0.898 119 Q HN 0.462 nan 8.270 nan 0.000 0.430 120 A N 0.241 123.080 122.820 0.032 0.000 1.877 120 A HA -0.128 4.187 4.320 -0.008 0.000 0.216 120 A C 2.188 179.765 177.584 -0.011 0.000 1.186 120 A CA 1.526 53.535 52.037 -0.047 0.000 0.620 120 A CB -0.782 18.313 19.000 0.158 0.000 0.822 120 A HN 0.461 nan 8.150 nan 0.000 0.443 121 I N -0.966 119.694 120.570 0.150 0.000 2.226 121 I HA -0.276 3.890 4.170 -0.008 0.000 0.245 121 I C 2.791 178.977 176.117 0.115 0.000 1.100 121 I CA 1.392 62.815 61.300 0.205 0.000 1.374 121 I CB -0.332 37.760 38.000 0.152 0.000 1.057 121 I HN 0.284 nan 8.210 nan 0.000 0.413 122 R N 0.570 121.102 120.500 0.053 0.000 2.091 122 R HA -0.190 4.146 4.340 -0.008 0.000 0.238 122 R C 1.881 178.170 176.300 -0.018 0.000 1.136 122 R CA 1.765 57.879 56.100 0.024 0.000 0.959 122 R CB -0.361 29.947 30.300 0.013 0.000 0.856 122 R HN 0.378 nan 8.270 nan 0.000 0.437 123 D N -0.197 120.152 120.400 -0.083 0.000 2.144 123 D HA -0.133 4.502 4.640 -0.008 0.000 0.200 123 D C 1.681 177.870 176.300 -0.185 0.000 0.978 123 D CA 1.124 55.023 54.000 -0.168 0.000 0.833 123 D CB -0.255 40.381 40.800 -0.273 0.000 0.961 123 D HN 0.148 nan 8.370 nan 0.000 0.470 124 F N 0.790 120.655 119.950 -0.143 0.000 2.075 124 F HA -0.083 4.443 4.527 -0.002 0.000 0.297 124 F C 2.449 178.151 175.800 -0.162 0.000 1.113 124 F CA 0.619 58.514 58.000 -0.176 0.000 1.218 124 F CB -0.242 38.634 39.000 -0.207 0.000 0.984 124 F HN -0.114 nan 8.300 nan 0.000 0.472 125 I N -1.062 119.555 120.570 0.079 0.000 2.335 125 I HA -0.315 3.851 4.170 -0.008 0.000 0.251 125 I C 2.379 178.473 176.117 -0.038 0.000 1.129 125 I CA 1.196 62.487 61.300 -0.015 0.000 1.402 125 I CB -0.445 37.561 38.000 0.010 0.000 1.069 125 I HN 0.061 nan 8.210 nan 0.000 0.424 126 S N -0.155 115.527 115.700 -0.029 0.000 2.561 126 S HA 0.063 4.529 4.470 -0.008 0.000 0.225 126 S C 1.525 176.095 174.600 -0.050 0.000 0.977 126 S CA 0.852 59.029 58.200 -0.039 0.000 0.926 126 S CB -0.238 62.937 63.200 -0.041 0.000 0.769 126 S HN 0.712 nan 8.310 nan 0.000 0.533 127 G N 0.907 109.673 108.800 -0.057 0.000 2.176 127 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.253 127 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.253 127 G C -0.025 174.840 174.900 -0.057 0.000 0.979 127 G CA 0.141 45.207 45.100 -0.057 0.000 0.641 127 G HN 0.525 nan 8.290 nan 0.000 0.530 128 K N 0.088 120.436 120.400 -0.086 0.000 2.168 128 K HA 0.462 4.777 4.320 -0.008 0.000 0.258 128 K C 0.407 176.925 176.600 -0.137 0.000 1.010 128 K CA -0.420 55.802 56.287 -0.107 0.000 0.929 128 K CB 0.823 33.243 32.500 -0.133 0.000 0.998 128 K HN 0.149 nan 8.250 nan 0.000 0.479 129 K N 1.512 121.845 120.400 -0.111 0.000 2.276 129 K HA 0.144 4.460 4.320 -0.008 0.000 0.285 129 K C -1.048 175.445 176.600 -0.179 0.000 1.062 129 K CA -0.390 55.834 56.287 -0.105 0.000 0.918 129 K CB 0.744 33.214 32.500 -0.049 0.000 1.055 129 K HN 0.238 nan 8.250 nan 0.000 0.477 130 V N 3.786 123.523 119.914 -0.295 0.000 2.407 130 V HA 0.307 4.423 4.120 -0.008 0.000 0.278 130 V C -0.485 175.537 176.094 -0.121 0.000 1.037 130 V CA -0.488 61.589 62.300 -0.370 0.000 0.900 130 V CB 1.416 32.663 31.823 -0.959 0.000 0.983 130 V HN 0.814 nan 8.190 nan 0.000 0.459 131 S N 6.291 121.960 115.700 -0.053 0.000 2.733 131 S HA 0.756 5.221 4.470 -0.008 0.000 0.294 131 S C -0.621 174.007 174.600 0.046 0.000 1.149 131 S CA -0.562 57.660 58.200 0.036 0.000 1.034 131 S CB 1.162 64.369 63.200 0.011 0.000 1.015 131 S HN 0.672 nan 8.310 nan 0.000 0.486 132 M N 2.133 121.791 119.600 0.097 0.000 2.484 132 M HA 0.399 4.874 4.480 -0.008 0.000 0.289 132 M C -1.527 174.790 176.300 0.028 0.000 1.206 132 M CA -0.513 54.828 55.300 0.069 0.000 0.892 132 M CB 2.585 35.264 32.600 0.132 0.000 1.712 132 M HN 0.546 nan 8.290 nan 0.000 0.462 133 D N 1.239 121.643 120.400 0.007 0.000 2.945 133 D HA 0.375 5.011 4.640 -0.008 0.000 0.340 133 D C -0.017 176.275 176.300 -0.013 0.000 1.240 133 D CA -0.035 53.958 54.000 -0.012 0.000 0.749 133 D CB 0.735 41.530 40.800 -0.008 0.000 1.217 133 D HN 0.707 nan 8.370 nan 0.000 0.514 134 G N 0.141 108.932 108.800 -0.014 0.000 2.621 134 G HA2 0.148 4.104 3.960 -0.008 0.000 0.271 134 G HA3 0.148 4.104 3.960 -0.008 0.000 0.271 134 G C 0.880 175.768 174.900 -0.019 0.000 1.236 134 G CA -0.491 44.602 45.100 -0.011 0.000 0.958 134 G HN 0.439 nan 8.290 nan 0.000 0.512 135 E N -1.216 118.976 120.200 -0.013 0.000 2.516 135 E HA -0.005 4.340 4.350 -0.008 0.000 0.199 135 E C 0.939 177.531 176.600 -0.014 0.000 1.069 135 E CA 0.585 56.978 56.400 -0.012 0.000 0.876 135 E CB 0.029 29.725 29.700 -0.006 0.000 0.843 135 E HN 0.311 nan 8.360 nan 0.000 0.530 136 M N -0.033 119.552 119.600 -0.024 0.000 1.957 136 M HA 0.340 4.816 4.480 -0.008 0.000 0.281 136 M C 0.184 176.443 176.300 -0.069 0.000 1.076 136 M CA 0.181 55.461 55.300 -0.033 0.000 1.083 136 M CB 1.009 33.595 32.600 -0.025 0.000 1.933 136 M HN -0.014 nan 8.290 nan 0.000 0.667 137 I N 1.814 122.341 120.570 -0.072 0.000 2.465 137 I HA 0.342 4.508 4.170 -0.008 0.000 0.291 137 I C -0.359 175.660 176.117 -0.163 0.000 1.014 137 I CA -0.544 60.681 61.300 -0.124 0.000 1.093 137 I CB 2.121 40.101 38.000 -0.033 0.000 1.267 137 I HN 0.044 nan 8.210 nan 0.000 0.431 138 K N 5.945 126.130 120.400 -0.359 0.000 2.469 138 K HA 0.718 5.033 4.320 -0.008 0.000 0.254 138 K C -2.038 174.179 176.600 -0.638 0.000 0.939 138 K CA -0.558 55.541 56.287 -0.314 0.000 0.812 138 K CB 2.248 34.642 32.500 -0.176 0.000 1.301 138 K HN 0.398 nan 8.250 nan 0.000 0.433 139 F N 0.508 120.470 119.950 0.019 0.000 2.619 139 F HA 0.590 5.112 4.527 -0.008 0.000 0.308 139 F C -0.880 174.928 175.800 0.012 0.000 1.097 139 F CA -0.866 57.156 58.000 0.037 0.000 0.953 139 F CB 2.906 41.931 39.000 0.043 0.000 1.287 139 F HN 0.731 nan 8.300 nan 0.000 0.446 140 A N 1.621 124.572 122.820 0.218 0.000 2.763 140 A HA 0.579 4.894 4.320 -0.008 0.000 0.325 140 A C 0.476 178.126 177.584 0.110 0.000 1.209 140 A CA -0.021 52.086 52.037 0.117 0.000 0.764 140 A CB -0.004 19.039 19.000 0.072 0.000 1.120 140 A HN 1.644 nan 8.150 nan 0.000 0.463 141 G N 0.506 109.357 108.800 0.084 0.000 2.143 141 G HA2 0.137 4.093 3.960 -0.008 0.000 0.248 141 G HA3 0.137 4.093 3.960 -0.008 0.000 0.248 141 G C 0.604 175.551 174.900 0.077 0.000 0.991 141 G CA 0.325 45.458 45.100 0.055 0.000 0.689 141 G HN 2.091 nan 8.290 nan 0.000 0.522 142 A N -0.330 122.567 122.820 0.128 0.000 2.445 142 A HA 0.695 5.010 4.320 -0.008 0.000 0.242 142 A C 0.527 178.218 177.584 0.178 0.000 1.075 142 A CA 1.145 53.303 52.037 0.203 0.000 0.777 142 A CB 0.637 19.853 19.000 0.360 0.000 1.013 142 A HN 1.058 nan 8.150 nan 0.000 0.493 143 K N 2.220 122.754 120.400 0.224 0.000 2.569 143 K HA 0.421 4.737 4.320 -0.008 0.000 0.259 143 K C -1.419 175.264 176.600 0.138 0.000 0.932 143 K CA -0.637 55.757 56.287 0.179 0.000 0.833 143 K CB 0.993 33.531 32.500 0.064 0.000 1.340 143 K HN 0.693 nan 8.250 nan 0.000 0.429 144 L N 2.498 123.789 121.223 0.113 0.000 2.439 144 L HA 0.272 4.607 4.340 -0.008 0.000 0.269 144 L C 1.020 177.899 176.870 0.014 0.000 1.179 144 L CA 0.005 54.836 54.840 -0.016 0.000 0.828 144 L CB 1.104 43.031 42.059 -0.221 0.000 1.106 144 L HN 0.915 nan 8.230 nan 0.000 0.467 145 A N 3.235 126.124 122.820 0.116 0.000 2.465 145 A HA 0.340 4.655 4.320 -0.008 0.000 0.255 145 A C -0.071 177.659 177.584 0.245 0.000 1.274 145 A CA -0.228 51.899 52.037 0.150 0.000 0.920 145 A CB -0.187 18.899 19.000 0.144 0.000 1.033 145 A HN 0.615 nan 8.150 nan 0.000 0.516 146 F N -2.862 117.086 119.950 -0.003 0.000 2.626 146 F HA 0.689 5.213 4.527 -0.005 0.000 0.311 146 F C -0.620 175.180 175.800 0.001 0.000 1.088 146 F CA -1.377 56.621 58.000 -0.004 0.000 0.949 146 F CB 1.120 40.112 39.000 -0.012 0.000 1.322 146 F HN -0.261 nan 8.300 nan 0.000 0.461 147 K N 1.216 121.610 120.400 -0.010 0.000 2.234 147 K HA 0.591 4.906 4.320 -0.008 0.000 0.282 147 K C 0.318 176.847 176.600 -0.118 0.000 1.039 147 K CA -0.130 56.097 56.287 -0.100 0.000 0.928 147 K CB 1.794 34.289 32.500 -0.008 0.000 1.039 147 K HN 0.836 nan 8.250 nan 0.000 0.470 148 A N 3.097 125.810 122.820 -0.177 0.000 2.081 148 A HA 0.232 4.547 4.320 -0.008 0.000 0.214 148 A C 1.000 178.570 177.584 -0.024 0.000 1.158 148 A CA 0.980 52.947 52.037 -0.117 0.000 0.724 148 A CB -0.516 18.392 19.000 -0.154 0.000 0.826 148 A HN 1.003 nan 8.150 nan 0.000 0.463 149 G N -0.375 108.415 108.800 -0.017 0.000 2.698 149 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.233 149 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.233 149 G C -0.416 174.489 174.900 0.009 0.000 1.352 149 G CA -0.130 44.973 45.100 0.005 0.000 0.879 149 G HN 0.501 nan 8.290 nan 0.000 0.567 150 N N 0.044 118.757 118.700 0.022 0.000 2.455 150 N HA 0.549 5.284 4.740 -0.008 0.000 0.280 150 N C -0.207 175.332 175.510 0.050 0.000 1.055 150 N CA -0.055 53.014 53.050 0.032 0.000 0.961 150 N CB 0.753 39.261 38.487 0.035 0.000 1.121 150 N HN 0.477 nan 8.380 nan 0.000 0.476 151 I N 3.941 124.548 120.570 0.061 0.000 2.476 151 I HA 0.282 4.447 4.170 -0.008 0.000 0.281 151 I C -2.263 173.929 176.117 0.124 0.000 1.040 151 I CA -1.854 59.500 61.300 0.089 0.000 1.094 151 I CB 1.948 39.998 38.000 0.082 0.000 1.219 151 I HN 0.193 nan 8.210 nan 0.000 0.450 152 P HA 0.263 nan 4.420 nan 0.000 0.269 152 P C -0.685 176.788 177.300 0.290 0.000 1.215 152 P CA 0.043 63.278 63.100 0.226 0.000 0.780 152 P CB 0.759 32.655 31.700 0.326 0.000 0.898 153 I N 2.470 123.197 120.570 0.261 0.000 2.418 153 I HA 0.289 4.454 4.170 -0.008 0.000 0.287 153 I C -0.696 175.598 176.117 0.294 0.000 1.008 153 I CA -0.755 60.711 61.300 0.276 0.000 1.104 153 I CB 1.086 39.181 38.000 0.159 0.000 1.264 153 I HN 0.257 nan 8.210 nan 0.000 0.438 154 Y N 5.689 126.063 120.300 0.122 0.000 2.387 154 Y HA 0.539 5.084 4.550 -0.008 0.000 0.336 154 Y C 0.178 176.080 175.900 0.002 0.000 1.067 154 Y CA -0.730 57.404 58.100 0.056 0.000 1.114 154 Y CB 1.870 40.357 38.460 0.044 0.000 1.208 154 Y HN 0.402 nan 8.280 nan 0.000 0.458 155 M N 1.786 121.444 119.600 0.096 0.000 2.336 155 M HA 0.481 4.956 4.480 -0.008 0.000 0.342 155 M C 0.295 176.583 176.300 -0.020 0.000 1.128 155 M CA -0.646 54.676 55.300 0.038 0.000 1.016 155 M CB 1.525 34.136 32.600 0.018 0.000 1.665 155 M HN 0.882 nan 8.290 nan 0.000 0.445 156 G N 1.954 110.725 108.800 -0.048 0.000 2.325 156 G HA2 0.702 4.658 3.960 -0.008 0.000 0.298 156 G HA3 0.702 4.658 3.960 -0.008 0.000 0.298 156 G C -1.210 173.660 174.900 -0.049 0.000 1.134 156 G CA -0.343 44.691 45.100 -0.110 0.000 0.876 156 G HN 0.834 nan 8.290 nan 0.000 0.452 157 A N 2.207 124.995 122.820 -0.052 0.000 2.547 157 A HA 0.705 5.020 4.320 -0.008 0.000 0.297 157 A C -0.014 177.551 177.584 -0.031 0.000 1.056 157 A CA -0.505 51.516 52.037 -0.027 0.000 0.688 157 A CB 1.887 20.872 19.000 -0.024 0.000 1.282 157 A HN 0.618 nan 8.150 nan 0.000 0.400 158 Q N 1.013 120.803 119.800 -0.017 0.000 2.599 158 Q HA 0.208 4.543 4.340 -0.008 0.000 0.229 158 Q C 1.099 177.085 176.000 -0.022 0.000 0.800 158 Q CA 0.587 56.379 55.803 -0.018 0.000 0.937 158 Q CB 0.798 29.543 28.738 0.012 0.000 1.285 158 Q HN 1.035 nan 8.270 nan 0.000 0.600 159 G N 1.956 110.748 108.800 -0.013 0.000 2.544 159 G HA2 0.082 4.038 3.960 -0.008 0.000 0.242 159 G HA3 0.082 4.038 3.960 -0.008 0.000 0.242 159 G C -1.829 173.053 174.900 -0.029 0.000 1.247 159 G CA -0.720 44.367 45.100 -0.021 0.000 0.840 159 G HN 0.158 nan 8.290 nan 0.000 0.578 160 P HA -0.136 nan 4.420 nan 0.000 0.216 160 P C 1.364 178.647 177.300 -0.029 0.000 1.150 160 P CA 1.331 64.412 63.100 -0.030 0.000 0.837 160 P CB 0.302 31.986 31.700 -0.028 0.000 0.786 161 K N -1.120 119.261 120.400 -0.032 0.000 2.025 161 K HA -0.015 4.300 4.320 -0.008 0.000 0.207 161 K C 2.429 179.011 176.600 -0.030 0.000 1.049 161 K CA 1.144 57.411 56.287 -0.032 0.000 0.933 161 K CB -0.393 32.083 32.500 -0.040 0.000 0.714 161 K HN 0.010 nan 8.250 nan 0.000 0.438 162 M N 0.906 120.486 119.600 -0.032 0.000 2.149 162 M HA -0.152 4.324 4.480 -0.008 0.000 0.261 162 M C 2.163 178.451 176.300 -0.021 0.000 1.064 162 M CA 1.530 56.816 55.300 -0.024 0.000 1.102 162 M CB -0.771 31.817 32.600 -0.020 0.000 1.369 162 M HN 0.171 nan 8.290 nan 0.000 0.408 163 L N -0.690 120.518 121.223 -0.025 0.000 2.083 163 L HA -0.224 4.111 4.340 -0.008 0.000 0.209 163 L C 2.444 179.302 176.870 -0.021 0.000 1.083 163 L CA 1.307 56.132 54.840 -0.025 0.000 0.752 163 L CB -0.555 41.485 42.059 -0.032 0.000 0.899 163 L HN 0.378 nan 8.230 nan 0.000 0.433 164 E N 0.268 120.456 120.200 -0.021 0.000 2.072 164 E HA -0.256 4.090 4.350 -0.008 0.000 0.191 164 E C 2.203 178.793 176.600 -0.016 0.000 0.985 164 E CA 0.929 57.319 56.400 -0.018 0.000 0.801 164 E CB 0.018 29.707 29.700 -0.018 0.000 0.750 164 E HN 0.280 nan 8.360 nan 0.000 0.452 165 L N 0.821 122.034 121.223 -0.016 0.000 2.083 165 L HA -0.098 4.237 4.340 -0.008 0.000 0.209 165 L C 2.207 179.070 176.870 -0.012 0.000 1.083 165 L CA 2.109 56.942 54.840 -0.012 0.000 0.752 165 L CB -0.622 41.431 42.059 -0.010 0.000 0.899 165 L HN 0.153 nan 8.230 nan 0.000 0.433 166 A N -0.438 122.373 122.820 -0.015 0.000 1.908 166 A HA -0.102 4.214 4.320 -0.008 0.000 0.218 166 A C 2.346 179.913 177.584 -0.028 0.000 1.181 166 A CA 1.579 53.603 52.037 -0.020 0.000 0.627 166 A CB -1.620 17.366 19.000 -0.024 0.000 0.818 166 A HN 0.530 nan 8.150 nan 0.000 0.445 167 G N -0.795 107.991 108.800 -0.024 0.000 2.448 167 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.219 167 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.219 167 G C 1.460 176.348 174.900 -0.021 0.000 1.127 167 G CA 1.083 46.168 45.100 -0.024 0.000 0.766 167 G HN 0.686 nan 8.290 nan 0.000 0.552 168 E N 0.097 120.287 120.200 -0.017 0.000 2.112 168 E HA 0.013 4.358 4.350 -0.008 0.000 0.190 168 E C 2.280 178.873 176.600 -0.013 0.000 0.979 168 E CA 1.062 57.453 56.400 -0.014 0.000 0.814 168 E CB -0.074 29.619 29.700 -0.011 0.000 0.762 168 E HN 0.641 nan 8.360 nan 0.000 0.460 169 I N -3.694 116.868 120.570 -0.013 0.000 4.526 169 I HA 0.450 4.615 4.170 -0.008 0.000 0.330 169 I C 0.575 176.685 176.117 -0.011 0.000 1.323 169 I CA -0.460 60.835 61.300 -0.008 0.000 1.218 169 I CB 0.728 38.729 38.000 0.002 0.000 1.233 169 I HN -0.082 nan 8.210 nan 0.000 0.430 170 A N 1.352 124.156 122.820 -0.027 0.000 2.264 170 A HA 0.425 4.740 4.320 -0.008 0.000 0.304 170 A C 0.224 177.749 177.584 -0.098 0.000 1.100 170 A CA -0.283 51.727 52.037 -0.046 0.000 0.839 170 A CB 0.520 19.488 19.000 -0.052 0.000 1.121 170 A HN 0.288 nan 8.150 nan 0.000 0.496 171 D N -0.115 120.194 120.400 -0.151 0.000 2.346 171 D HA 0.249 4.884 4.640 -0.008 0.000 0.206 171 D C 0.695 176.689 176.300 -0.511 0.000 1.001 171 D CA 1.438 55.304 54.000 -0.223 0.000 0.871 171 D CB 0.611 41.339 40.800 -0.119 0.000 0.943 171 D HN 0.707 nan 8.370 nan 0.000 0.518 172 G N -0.284 108.074 108.800 -0.736 0.000 2.673 172 G HA2 0.457 4.412 3.960 -0.008 0.000 0.292 172 G HA3 0.457 4.412 3.960 -0.008 0.000 0.292 172 G C -1.654 173.017 174.900 -0.382 0.000 1.450 172 G CA -0.483 44.057 45.100 -0.933 0.000 0.837 172 G HN -0.081 nan 8.290 nan 0.000 0.505 173 V N 1.016 120.857 119.914 -0.122 0.000 2.483 173 V HA 0.471 4.587 4.120 -0.008 0.000 0.297 173 V C -0.093 176.025 176.094 0.039 0.000 1.027 173 V CA -0.639 61.653 62.300 -0.013 0.000 0.855 173 V CB 1.492 33.308 31.823 -0.012 0.000 0.995 173 V HN 0.632 nan 8.190 nan 0.000 0.424 174 L N 6.104 127.302 121.223 -0.042 0.000 2.268 174 L HA 0.531 4.866 4.340 -0.008 0.000 0.289 174 L C -0.476 176.333 176.870 -0.102 0.000 1.064 174 L CA -0.066 54.677 54.840 -0.162 0.000 0.824 174 L CB 0.630 42.361 42.059 -0.547 0.000 1.202 174 L HN 0.514 nan 8.230 nan 0.000 0.433 175 I N 2.907 123.511 120.570 0.057 0.000 2.321 175 I HA 0.148 4.313 4.170 -0.008 0.000 0.291 175 I C 0.285 176.488 176.117 0.143 0.000 0.998 175 I CA -0.409 60.926 61.300 0.058 0.000 1.227 175 I CB 1.211 39.233 38.000 0.037 0.000 1.368 175 I HN 0.469 nan 8.210 nan 0.000 0.466 176 N N 5.815 124.565 118.700 0.084 0.000 2.744 176 N HA 0.405 5.141 4.740 -0.008 0.000 0.290 176 N C -0.511 175.102 175.510 0.171 0.000 1.206 176 N CA 0.089 53.239 53.050 0.165 0.000 1.119 176 N CB 0.239 38.796 38.487 0.116 0.000 1.449 176 N HN 0.754 nan 8.380 nan 0.000 0.514 177 A N -0.243 122.723 122.820 0.244 0.000 2.581 177 A HA 0.711 5.026 4.320 -0.008 0.000 0.290 177 A C 0.047 177.905 177.584 0.457 0.000 1.119 177 A CA -0.607 51.573 52.037 0.239 0.000 0.670 177 A CB 0.951 19.901 19.000 -0.083 0.000 1.280 177 A HN 0.231 nan 8.150 nan 0.000 0.425 178 S N -0.898 115.042 115.700 0.400 0.000 2.684 178 S HA 0.195 4.660 4.470 -0.008 0.000 0.268 178 S C 0.045 174.819 174.600 0.290 0.000 1.075 178 S CA -0.106 58.294 58.200 0.332 0.000 1.184 178 S CB 0.001 63.308 63.200 0.179 0.000 1.129 178 S HN 0.753 nan 8.310 nan 0.000 0.630 179 H N 2.042 121.252 119.070 0.234 0.000 2.458 179 H HA 0.305 4.856 4.556 -0.008 0.000 0.330 179 H C -2.412 173.096 175.328 0.300 0.000 1.111 179 H CA -1.789 54.360 56.048 0.169 0.000 1.245 179 H CB 2.027 31.821 29.762 0.053 0.000 1.456 179 H HN -0.159 nan 8.280 nan 0.000 0.488 180 P HA -0.177 nan 4.420 nan 0.000 0.217 180 P C 1.185 178.615 177.300 0.217 0.000 1.151 180 P CA 1.724 64.856 63.100 0.053 0.000 0.849 180 P CB 0.351 31.970 31.700 -0.134 0.000 0.787 181 K N -0.632 119.990 120.400 0.369 0.000 2.063 181 K HA -0.166 4.149 4.320 -0.008 0.000 0.208 181 K C 1.652 178.338 176.600 0.142 0.000 1.048 181 K CA 1.584 58.025 56.287 0.257 0.000 0.928 181 K CB -0.586 32.057 32.500 0.238 0.000 0.713 181 K HN 0.228 nan 8.250 nan 0.000 0.442 182 D N 0.199 120.701 120.400 0.170 0.000 2.117 182 D HA -0.122 4.513 4.640 -0.008 0.000 0.198 182 D C 1.742 177.924 176.300 -0.196 0.000 0.982 182 D CA 1.167 55.143 54.000 -0.040 0.000 0.828 182 D CB -0.208 40.539 40.800 -0.087 0.000 0.967 182 D HN 0.147 nan 8.370 nan 0.000 0.464 183 F N 1.203 121.192 119.950 0.064 0.000 2.407 183 F HA 0.016 4.538 4.527 -0.008 0.000 0.299 183 F C 2.432 178.244 175.800 0.021 0.000 1.097 183 F CA 0.446 58.467 58.000 0.034 0.000 1.422 183 F CB -0.063 38.949 39.000 0.021 0.000 1.067 183 F HN -0.099 nan 8.300 nan 0.000 0.539 184 E N 0.198 120.480 120.200 0.137 0.000 2.047 184 E HA -0.150 4.196 4.350 -0.008 0.000 0.191 184 E C 2.298 178.919 176.600 0.035 0.000 0.987 184 E CA 1.229 57.677 56.400 0.081 0.000 0.799 184 E CB -0.056 29.683 29.700 0.066 0.000 0.752 184 E HN 0.139 nan 8.360 nan 0.000 0.449 185 V N 0.907 120.823 119.914 0.004 0.000 2.358 185 V HA -0.244 3.871 4.120 -0.008 0.000 0.246 185 V C 2.296 178.373 176.094 -0.029 0.000 1.047 185 V CA 1.759 64.046 62.300 -0.021 0.000 1.035 185 V CB -0.668 31.130 31.823 -0.042 0.000 0.658 185 V HN 0.385 nan 8.190 nan 0.000 0.452 186 A N -0.165 122.622 122.820 -0.056 0.000 1.902 186 A HA -0.161 4.154 4.320 -0.008 0.000 0.217 186 A C 2.382 179.965 177.584 -0.001 0.000 1.181 186 A CA 2.021 54.023 52.037 -0.058 0.000 0.623 186 A CB -0.721 18.194 19.000 -0.142 0.000 0.818 186 A HN 0.331 nan 8.150 nan 0.000 0.443 187 V N 0.211 120.148 119.914 0.039 0.000 2.392 187 V HA -0.215 3.900 4.120 -0.008 0.000 0.249 187 V C 2.600 178.706 176.094 0.020 0.000 1.059 187 V CA 2.130 64.458 62.300 0.047 0.000 1.051 187 V CB -0.664 31.200 31.823 0.069 0.000 0.658 187 V HN 0.496 nan 8.190 nan 0.000 0.455 188 E N -0.349 119.858 120.200 0.012 0.000 2.072 188 E HA -0.173 4.173 4.350 -0.008 0.000 0.191 188 E C 2.399 178.997 176.600 -0.004 0.000 0.985 188 E CA 0.954 57.356 56.400 0.003 0.000 0.801 188 E CB -0.267 29.433 29.700 -0.000 0.000 0.750 188 E HN 0.536 nan 8.360 nan 0.000 0.452 189 Q N 0.283 120.078 119.800 -0.009 0.000 2.084 189 Q HA -0.076 4.259 4.340 -0.008 0.000 0.202 189 Q C 2.463 178.456 176.000 -0.012 0.000 0.978 189 Q CA 0.862 56.657 55.803 -0.014 0.000 0.844 189 Q CB -0.376 28.349 28.738 -0.022 0.000 0.898 189 Q HN 0.380 nan 8.270 nan 0.000 0.426 190 I N 0.541 121.106 120.570 -0.008 0.000 2.286 190 I HA -0.260 3.906 4.170 -0.008 0.000 0.248 190 I C 2.507 178.620 176.117 -0.008 0.000 1.115 190 I CA 1.029 62.325 61.300 -0.008 0.000 1.392 190 I CB -0.209 37.791 38.000 -0.002 0.000 1.065 190 I HN 0.170 nan 8.210 nan 0.000 0.418 191 K N 1.314 121.712 120.400 -0.003 0.000 2.057 191 K HA -0.195 4.120 4.320 -0.008 0.000 0.206 191 K C 2.117 178.713 176.600 -0.006 0.000 1.050 191 K CA 1.389 57.674 56.287 -0.003 0.000 0.935 191 K CB 0.093 32.593 32.500 0.000 0.000 0.715 191 K HN 0.134 nan 8.250 nan 0.000 0.439 192 K N -0.494 119.902 120.400 -0.007 0.000 2.057 192 K HA -0.103 4.212 4.320 -0.008 0.000 0.207 192 K C 2.077 178.671 176.600 -0.010 0.000 1.049 192 K CA 1.520 57.802 56.287 -0.008 0.000 0.931 192 K CB -0.288 32.206 32.500 -0.010 0.000 0.714 192 K HN 0.319 nan 8.250 nan 0.000 0.440 193 G N 0.540 109.333 108.800 -0.011 0.000 2.408 193 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.217 193 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.217 193 G C 1.576 176.468 174.900 -0.012 0.000 1.150 193 G CA 0.866 45.959 45.100 -0.012 0.000 0.776 193 G HN 0.359 nan 8.290 nan 0.000 0.542 194 A N 0.897 123.710 122.820 -0.012 0.000 1.902 194 A HA -0.017 4.298 4.320 -0.008 0.000 0.217 194 A C 2.163 179.741 177.584 -0.010 0.000 1.181 194 A CA 1.914 53.944 52.037 -0.012 0.000 0.623 194 A CB -0.347 18.646 19.000 -0.012 0.000 0.818 194 A HN 0.453 nan 8.150 nan 0.000 0.443 195 E N -0.666 119.529 120.200 -0.008 0.000 2.107 195 E HA -0.168 4.178 4.350 -0.008 0.000 0.191 195 E C 2.029 178.625 176.600 -0.007 0.000 0.982 195 E CA 1.214 57.610 56.400 -0.007 0.000 0.809 195 E CB -0.107 29.589 29.700 -0.006 0.000 0.756 195 E HN 0.643 nan 8.360 nan 0.000 0.459 196 K N 0.829 121.224 120.400 -0.008 0.000 2.211 196 K HA -0.124 4.192 4.320 -0.008 0.000 0.204 196 K C 1.663 178.259 176.600 -0.008 0.000 1.047 196 K CA 1.338 57.620 56.287 -0.008 0.000 0.935 196 K CB 0.025 32.519 32.500 -0.009 0.000 0.728 196 K HN 0.084 nan 8.250 nan 0.000 0.452 197 A N -0.556 122.259 122.820 -0.009 0.000 2.267 197 A HA 0.301 4.616 4.320 -0.008 0.000 0.213 197 A C 1.298 178.878 177.584 -0.008 0.000 1.192 197 A CA 0.500 52.532 52.037 -0.008 0.000 0.851 197 A CB -0.080 18.914 19.000 -0.009 0.000 0.881 197 A HN 0.478 nan 8.150 nan 0.000 0.494 198 G N 0.133 108.928 108.800 -0.007 0.000 2.143 198 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.248 198 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.248 198 G C 0.126 175.022 174.900 -0.007 0.000 0.991 198 G CA 0.514 45.610 45.100 -0.007 0.000 0.689 198 G HN 0.996 nan 8.290 nan 0.000 0.522 199 R N -0.363 120.132 120.500 -0.008 0.000 2.643 199 R HA 0.674 5.009 4.340 -0.008 0.000 0.272 199 R C -0.330 175.965 176.300 -0.008 0.000 0.995 199 R CA -0.892 55.203 56.100 -0.009 0.000 1.032 199 R CB 0.843 31.137 30.300 -0.011 0.000 1.126 199 R HN 0.033 nan 8.270 nan 0.000 0.505 200 D N 2.303 122.698 120.400 -0.008 0.000 2.358 200 D HA 0.058 4.693 4.640 -0.008 0.000 0.258 200 D C -1.289 175.005 176.300 -0.010 0.000 1.223 200 D CA -2.274 51.722 54.000 -0.007 0.000 0.886 200 D CB 1.052 41.849 40.800 -0.005 0.000 1.120 200 D HN 0.385 nan 8.370 nan 0.000 0.482 201 P HA -0.164 nan 4.420 nan 0.000 0.221 201 P C 0.827 178.120 177.300 -0.011 0.000 1.145 201 P CA 0.791 63.884 63.100 -0.011 0.000 0.795 201 P CB 0.029 31.725 31.700 -0.006 0.000 0.775 202 S N -1.462 114.233 115.700 -0.008 0.000 2.650 202 S HA 0.051 4.517 4.470 -0.008 0.000 0.219 202 S C 1.629 176.223 174.600 -0.011 0.000 0.960 202 S CA 0.051 58.247 58.200 -0.007 0.000 0.925 202 S CB -0.704 62.494 63.200 -0.003 0.000 0.775 202 S HN 0.189 nan 8.310 nan 0.000 0.525 203 E N 0.831 121.021 120.200 -0.016 0.000 2.230 203 E HA 0.061 4.406 4.350 -0.008 0.000 0.192 203 E C 0.748 177.324 176.600 -0.041 0.000 0.987 203 E CA 0.479 56.866 56.400 -0.020 0.000 0.841 203 E CB 0.349 30.037 29.700 -0.020 0.000 0.783 203 E HN 0.551 nan 8.360 nan 0.000 0.481 204 V N 1.400 121.282 119.914 -0.053 0.000 2.530 204 V HA 0.102 4.218 4.120 -0.008 0.000 0.282 204 V C -0.445 175.596 176.094 -0.087 0.000 1.048 204 V CA -0.637 61.605 62.300 -0.096 0.000 0.997 204 V CB 1.419 33.188 31.823 -0.091 0.000 0.987 204 V HN -0.061 nan 8.190 nan 0.000 0.477 205 D N 5.358 125.670 120.400 -0.147 0.000 2.416 205 D HA 0.149 4.785 4.640 -0.008 0.000 0.240 205 D C 0.012 176.298 176.300 -0.023 0.000 1.250 205 D CA 0.046 54.011 54.000 -0.058 0.000 0.967 205 D CB 0.359 41.158 40.800 -0.000 0.000 1.059 205 D HN 0.523 nan 8.370 nan 0.000 0.512 206 V N 4.106 124.023 119.914 0.006 0.000 2.421 206 V HA 0.177 4.292 4.120 -0.008 0.000 0.271 206 V C 0.976 177.112 176.094 0.069 0.000 1.031 206 V CA -0.029 62.301 62.300 0.050 0.000 1.032 206 V CB 0.448 32.310 31.823 0.065 0.000 1.009 206 V HN 0.621 nan 8.190 nan 0.000 0.477 207 T N 3.691 118.314 114.554 0.116 0.000 2.856 207 T HA 0.729 5.075 4.350 -0.008 0.000 0.283 207 T C -0.238 174.563 174.700 0.169 0.000 1.008 207 T CA -0.345 61.813 62.100 0.097 0.000 0.997 207 T CB 1.674 70.615 68.868 0.121 0.000 0.992 207 T HN 0.877 nan 8.240 nan 0.000 0.454 208 A N 3.940 126.791 122.820 0.052 0.000 2.316 208 A HA 0.469 4.785 4.320 -0.008 0.000 0.311 208 A C -0.750 176.954 177.584 0.200 0.000 1.339 208 A CA -0.551 51.577 52.037 0.151 0.000 0.960 208 A CB -0.394 18.436 19.000 -0.283 0.000 1.152 208 A HN 0.890 nan 8.150 nan 0.000 0.547 209 Y N 3.114 123.478 120.300 0.107 0.000 2.714 209 Y HA 0.450 4.996 4.550 -0.007 0.000 0.333 209 Y C 0.677 176.636 175.900 0.099 0.000 1.220 209 Y CA -0.084 58.026 58.100 0.017 0.000 1.513 209 Y CB -0.080 38.343 38.460 -0.061 0.000 1.435 209 Y HN 0.781 nan 8.280 nan 0.000 0.489 210 A N 2.720 125.604 122.820 0.107 0.000 2.282 210 A HA 0.455 4.770 4.320 -0.008 0.000 0.319 210 A C -0.679 176.980 177.584 0.125 0.000 1.121 210 A CA -0.682 51.456 52.037 0.169 0.000 0.836 210 A CB 0.376 19.511 19.000 0.225 0.000 1.146 210 A HN 0.748 nan 8.150 nan 0.000 0.494 211 C N 1.901 121.289 119.300 0.147 0.000 2.482 211 C HA 0.656 5.111 4.460 -0.008 0.000 0.378 211 C C -0.495 174.592 174.990 0.161 0.000 1.284 211 C CA -0.289 58.799 59.018 0.117 0.000 1.826 211 C CB -1.980 25.823 27.740 0.104 0.000 2.473 211 C HN 0.582 nan 8.230 nan 0.000 0.562 212 F N 4.741 124.680 119.950 -0.019 0.000 2.540 212 F HA 0.596 5.118 4.527 -0.008 0.000 0.317 212 F C 0.028 175.822 175.800 -0.010 0.000 1.104 212 F CA 0.034 58.030 58.000 -0.007 0.000 0.913 212 F CB 1.765 40.757 39.000 -0.013 0.000 1.170 212 F HN 0.575 nan 8.300 nan 0.000 0.450 213 S N 6.981 122.622 115.700 -0.097 0.000 2.750 213 S HA 0.557 5.022 4.470 -0.008 0.000 0.276 213 S C -1.521 173.025 174.600 -0.090 0.000 1.165 213 S CA -0.485 57.710 58.200 -0.009 0.000 1.047 213 S CB 0.568 63.756 63.200 -0.021 0.000 1.056 213 S HN 0.665 nan 8.310 nan 0.000 0.481 214 I N 3.932 124.525 120.570 0.040 0.000 2.569 214 I HA 0.668 4.833 4.170 -0.008 0.000 0.296 214 I C -1.436 174.707 176.117 0.042 0.000 1.028 214 I CA -0.286 61.028 61.300 0.024 0.000 1.082 214 I CB 1.499 39.593 38.000 0.157 0.000 1.264 214 I HN 0.639 nan 8.210 nan 0.000 0.429 215 D N 4.807 125.218 120.400 0.018 0.000 2.720 215 D HA 0.131 4.766 4.640 -0.008 0.000 0.239 215 D C -0.265 176.042 176.300 0.011 0.000 1.218 215 D CA -0.467 53.546 54.000 0.021 0.000 0.748 215 D CB 2.071 42.881 40.800 0.017 0.000 1.387 215 D HN 0.508 nan 8.370 nan 0.000 0.438 216 K N 0.082 120.491 120.400 0.014 0.000 2.280 216 K HA -0.117 4.198 4.320 -0.008 0.000 0.202 216 K C 0.419 177.022 176.600 0.004 0.000 1.047 216 K CA 0.800 57.093 56.287 0.009 0.000 0.942 216 K CB 0.123 32.630 32.500 0.011 0.000 0.739 216 K HN 0.198 nan 8.250 nan 0.000 0.457 217 D N 0.544 120.947 120.400 0.005 0.000 2.454 217 D HA 0.071 4.706 4.640 -0.008 0.000 0.225 217 D C -1.705 174.593 176.300 -0.002 0.000 1.081 217 D CA -2.613 51.389 54.000 0.002 0.000 0.864 217 D CB 1.350 42.154 40.800 0.006 0.000 1.040 217 D HN -0.116 nan 8.370 nan 0.000 0.517 218 P HA -0.205 nan 4.420 nan 0.000 0.218 218 P C 1.425 178.718 177.300 -0.013 0.000 1.146 218 P CA 0.575 63.665 63.100 -0.016 0.000 0.820 218 P CB 0.560 32.249 31.700 -0.017 0.000 0.778 219 V N -0.004 119.906 119.914 -0.006 0.000 2.488 219 V HA -0.100 4.015 4.120 -0.008 0.000 0.246 219 V C 2.406 178.500 176.094 0.001 0.000 1.046 219 V CA 1.665 63.963 62.300 -0.003 0.000 1.053 219 V CB -0.886 30.938 31.823 0.000 0.000 0.679 219 V HN -0.012 nan 8.190 nan 0.000 0.458 220 K N 0.124 120.526 120.400 0.003 0.000 2.211 220 K HA 0.003 4.318 4.320 -0.008 0.000 0.203 220 K C 2.173 178.777 176.600 0.006 0.000 1.050 220 K CA 1.217 57.509 56.287 0.008 0.000 0.945 220 K CB -0.296 32.211 32.500 0.012 0.000 0.732 220 K HN 0.593 nan 8.250 nan 0.000 0.451 221 A N 1.121 123.940 122.820 -0.001 0.000 1.840 221 A HA -0.124 4.191 4.320 -0.008 0.000 0.214 221 A C 2.337 179.913 177.584 -0.012 0.000 1.198 221 A CA 1.646 53.678 52.037 -0.008 0.000 0.608 221 A CB -0.911 18.074 19.000 -0.025 0.000 0.839 221 A HN 0.192 nan 8.150 nan 0.000 0.443 222 V N -0.616 119.288 119.914 -0.015 0.000 2.490 222 V HA -0.237 3.878 4.120 -0.008 0.000 0.250 222 V C 1.727 177.819 176.094 -0.003 0.000 1.061 222 V CA 2.527 64.819 62.300 -0.013 0.000 1.064 222 V CB -1.124 30.691 31.823 -0.012 0.000 0.670 222 V HN 0.489 nan 8.190 nan 0.000 0.461 223 N N 1.652 120.353 118.700 0.002 0.000 2.244 223 N HA -0.009 4.727 4.740 -0.008 0.000 0.183 223 N C 1.925 177.441 175.510 0.011 0.000 1.016 223 N CA 1.841 54.895 53.050 0.008 0.000 0.866 223 N CB -0.530 37.964 38.487 0.012 0.000 0.980 223 N HN 0.676 nan 8.380 nan 0.000 0.430 224 A N 0.600 123.426 122.820 0.011 0.000 2.067 224 A HA 0.139 4.454 4.320 -0.008 0.000 0.219 224 A C 2.190 179.781 177.584 0.012 0.000 1.158 224 A CA 1.532 53.579 52.037 0.016 0.000 0.661 224 A CB -0.337 18.674 19.000 0.018 0.000 0.801 224 A HN 0.304 nan 8.150 nan 0.000 0.452 225 A N -0.596 122.228 122.820 0.007 0.000 2.132 225 A HA 0.113 4.429 4.320 -0.008 0.000 0.213 225 A C 1.916 179.503 177.584 0.005 0.000 1.154 225 A CA 1.070 53.112 52.037 0.008 0.000 0.753 225 A CB -0.208 18.796 19.000 0.006 0.000 0.826 225 A HN 0.477 nan 8.150 nan 0.000 0.469 226 K N 0.143 120.542 120.400 -0.001 0.000 2.015 226 K HA -0.212 4.103 4.320 -0.008 0.000 0.216 226 K C 1.992 178.576 176.600 -0.028 0.000 1.052 226 K CA 2.213 58.493 56.287 -0.012 0.000 0.937 226 K CB -0.675 31.816 32.500 -0.015 0.000 0.719 226 K HN 0.480 nan 8.250 nan 0.000 0.446 227 V N -1.096 118.795 119.914 -0.040 0.000 2.252 227 V HA -0.247 3.869 4.120 -0.008 0.000 0.249 227 V C 2.169 178.280 176.094 0.030 0.000 1.056 227 V CA 1.847 64.110 62.300 -0.062 0.000 1.022 227 V CB -1.076 30.699 31.823 -0.079 0.000 0.641 227 V HN 0.060 nan 8.190 nan 0.000 0.445 228 V N 0.208 120.119 119.914 -0.005 0.000 2.287 228 V HA -0.236 3.880 4.120 -0.008 0.000 0.248 228 V C 2.714 178.835 176.094 0.045 0.000 1.053 228 V CA 2.269 64.570 62.300 0.001 0.000 1.027 228 V CB -0.591 31.225 31.823 -0.012 0.000 0.646 228 V HN 0.462 nan 8.190 nan 0.000 0.447 229 V N 0.246 120.173 119.914 0.022 0.000 2.392 229 V HA -0.308 3.807 4.120 -0.008 0.000 0.249 229 V C 2.670 178.728 176.094 -0.059 0.000 1.059 229 V CA 2.021 64.320 62.300 -0.002 0.000 1.051 229 V CB -1.209 30.631 31.823 0.029 0.000 0.658 229 V HN 0.585 nan 8.190 nan 0.000 0.455 230 A N -0.335 122.464 122.820 -0.034 0.000 1.883 230 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 230 A C 2.017 179.519 177.584 -0.137 0.000 1.186 230 A CA 2.025 53.997 52.037 -0.109 0.000 0.624 230 A CB -0.755 18.151 19.000 -0.156 0.000 0.822 230 A HN 0.466 nan 8.150 nan 0.000 0.444 231 F N -0.130 119.714 119.950 -0.176 0.000 2.234 231 F HA -0.072 4.450 4.527 -0.008 0.000 0.299 231 F C 2.121 177.824 175.800 -0.162 0.000 1.087 231 F CA 1.096 59.008 58.000 -0.146 0.000 1.340 231 F CB -0.396 38.537 39.000 -0.112 0.000 1.031 231 F HN 0.123 nan 8.300 nan 0.000 0.500 232 I N -1.084 119.473 120.570 -0.021 0.000 2.179 232 I HA -0.266 3.899 4.170 -0.008 0.000 0.242 232 I C 2.281 178.174 176.117 -0.373 0.000 1.088 232 I CA 0.834 62.032 61.300 -0.169 0.000 1.357 232 I CB -0.560 37.322 38.000 -0.196 0.000 1.051 232 I HN -0.103 nan 8.210 nan 0.000 0.409 233 V N 1.090 120.731 119.914 -0.455 0.000 2.237 233 V HA -0.307 3.809 4.120 -0.008 0.000 0.245 233 V C 2.610 178.546 176.094 -0.264 0.000 1.046 233 V CA 2.078 64.097 62.300 -0.468 0.000 1.007 233 V CB -1.002 30.625 31.823 -0.327 0.000 0.638 233 V HN 0.518 nan 8.190 nan 0.000 0.445 234 A N -0.126 122.561 122.820 -0.222 0.000 2.234 234 A HA -0.019 4.296 4.320 -0.008 0.000 0.216 234 A C 2.006 179.507 177.584 -0.139 0.000 1.167 234 A CA 1.636 53.562 52.037 -0.185 0.000 0.698 234 A CB -0.684 18.164 19.000 -0.252 0.000 0.779 234 A HN 0.627 nan 8.150 nan 0.000 0.475 235 G N -1.672 107.049 108.800 -0.133 0.000 3.228 235 G HA2 0.332 4.287 3.960 -0.008 0.000 0.245 235 G HA3 0.332 4.287 3.960 -0.008 0.000 0.245 235 G C 0.285 175.147 174.900 -0.064 0.000 1.051 235 G CA 0.304 45.356 45.100 -0.080 0.000 0.809 235 G HN 0.325 nan 8.290 nan 0.000 0.531 236 S N 2.713 118.352 115.700 -0.100 0.000 2.548 236 S HA 0.404 4.869 4.470 -0.008 0.000 0.277 236 S C -2.131 172.472 174.600 0.004 0.000 1.315 236 S CA -0.753 57.422 58.200 -0.043 0.000 1.050 236 S CB 1.752 64.910 63.200 -0.070 0.000 0.918 236 S HN 0.192 nan 8.310 nan 0.000 0.497 237 P HA 0.224 nan 4.420 nan 0.000 0.274 237 P C -0.425 176.900 177.300 0.041 0.000 1.231 237 P CA -0.293 62.827 63.100 0.034 0.000 0.790 237 P CB 0.628 32.351 31.700 0.039 0.000 0.951 238 D N 0.766 121.183 120.400 0.029 0.000 2.263 238 D HA -0.122 4.513 4.640 -0.008 0.000 0.208 238 D C 1.767 178.087 176.300 0.033 0.000 0.971 238 D CA 0.661 54.680 54.000 0.031 0.000 0.867 238 D CB -0.380 40.431 40.800 0.018 0.000 0.929 238 D HN 0.305 nan 8.370 nan 0.000 0.492 239 L N 0.187 121.425 121.223 0.026 0.000 2.012 239 L HA -0.207 4.128 4.340 -0.008 0.000 0.210 239 L C 1.909 178.793 176.870 0.023 0.000 1.073 239 L CA 1.167 56.014 54.840 0.013 0.000 0.748 239 L CB -0.105 41.958 42.059 0.006 0.000 0.891 239 L HN -0.020 nan 8.230 nan 0.000 0.431 240 V N 0.353 120.305 119.914 0.064 0.000 2.244 240 V HA -0.323 3.792 4.120 -0.008 0.000 0.244 240 V C 2.516 178.721 176.094 0.186 0.000 1.042 240 V CA 2.060 64.436 62.300 0.128 0.000 1.006 240 V CB -0.537 31.416 31.823 0.216 0.000 0.641 240 V HN 0.416 nan 8.190 nan 0.000 0.446 241 L N -0.189 121.161 121.223 0.211 0.000 2.021 241 L HA -0.286 4.050 4.340 -0.008 0.000 0.215 241 L C 2.628 179.575 176.870 0.128 0.000 1.074 241 L CA 2.051 57.031 54.840 0.233 0.000 0.760 241 L CB -0.783 41.360 42.059 0.140 0.000 0.889 241 L HN 0.433 nan 8.230 nan 0.000 0.433 242 E N -0.340 119.895 120.200 0.059 0.000 2.110 242 E HA -0.270 4.075 4.350 -0.008 0.000 0.193 242 E C 2.247 178.822 176.600 -0.042 0.000 0.988 242 E CA 0.990 57.397 56.400 0.011 0.000 0.804 242 E CB -0.189 29.511 29.700 -0.001 0.000 0.745 242 E HN 0.359 nan 8.360 nan 0.000 0.458 243 R N 0.534 120.981 120.500 -0.089 0.000 2.159 243 R HA -0.147 4.188 4.340 -0.008 0.000 0.237 243 R C 1.005 177.043 176.300 -0.438 0.000 1.131 243 R CA 1.226 57.172 56.100 -0.257 0.000 0.982 243 R CB 0.033 30.137 30.300 -0.327 0.000 0.868 243 R HN 0.257 nan 8.270 nan 0.000 0.453 244 H N -1.071 117.940 119.070 -0.099 0.000 2.488 244 H HA 0.178 4.730 4.556 -0.008 0.000 0.294 244 H C 0.561 175.833 175.328 -0.093 0.000 1.088 244 H CA 0.464 56.412 56.048 -0.166 0.000 1.086 244 H CB 0.853 30.431 29.762 -0.307 0.000 1.569 244 H HN 0.511 nan 8.280 nan 0.000 0.548 245 G N 1.763 110.565 108.800 0.004 0.000 2.258 245 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.274 245 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.274 245 G C 0.210 175.133 174.900 0.038 0.000 1.021 245 G CA 0.242 45.348 45.100 0.010 0.000 0.798 245 G HN 0.419 nan 8.290 nan 0.000 0.507 246 I N 0.724 121.337 120.570 0.073 0.000 2.321 246 I HA 0.248 4.413 4.170 -0.008 0.000 0.291 246 I C -1.946 174.207 176.117 0.060 0.000 0.998 246 I CA -2.481 58.870 61.300 0.084 0.000 1.227 246 I CB 1.641 39.736 38.000 0.160 0.000 1.368 246 I HN -0.170 nan 8.210 nan 0.000 0.466 247 P HA -0.119 nan 4.420 nan 0.000 0.255 247 P C 1.097 178.409 177.300 0.020 0.000 1.161 247 P CA 0.099 63.212 63.100 0.022 0.000 0.768 247 P CB 0.319 32.027 31.700 0.014 0.000 0.746 248 V N 1.540 121.465 119.914 0.017 0.000 3.284 248 V HA -0.208 3.907 4.120 -0.008 0.000 0.273 248 V C 1.420 177.514 176.094 -0.000 0.000 1.178 248 V CA 1.461 63.768 62.300 0.012 0.000 1.177 248 V CB -0.962 30.867 31.823 0.010 0.000 0.793 248 V HN 0.446 nan 8.190 nan 0.000 0.536 249 E N 0.927 121.126 120.200 -0.001 0.000 2.086 249 E HA 0.071 4.416 4.350 -0.008 0.000 0.190 249 E C 2.371 178.962 176.600 -0.016 0.000 0.975 249 E CA 0.978 57.373 56.400 -0.008 0.000 0.813 249 E CB -0.248 29.449 29.700 -0.006 0.000 0.768 249 E HN 0.721 nan 8.360 nan 0.000 0.457 250 A N 1.751 124.564 122.820 -0.012 0.000 2.194 250 A HA -0.255 4.060 4.320 -0.008 0.000 0.220 250 A C 1.965 179.522 177.584 -0.045 0.000 1.162 250 A CA 1.653 53.677 52.037 -0.022 0.000 0.674 250 A CB -0.444 18.550 19.000 -0.009 0.000 0.789 250 A HN 0.103 nan 8.150 nan 0.000 0.470 251 K N -0.306 120.067 120.400 -0.045 0.000 2.137 251 K HA -0.035 4.281 4.320 -0.008 0.000 0.202 251 K C 1.850 178.407 176.600 -0.072 0.000 1.052 251 K CA 1.363 57.608 56.287 -0.070 0.000 0.961 251 K CB -0.091 32.373 32.500 -0.060 0.000 0.741 251 K HN 0.423 nan 8.250 nan 0.000 0.452 252 S N 1.018 116.687 115.700 -0.051 0.000 2.395 252 S HA -0.142 4.324 4.470 -0.008 0.000 0.225 252 S C 1.929 176.499 174.600 -0.050 0.000 1.027 252 S CA 0.779 58.950 58.200 -0.047 0.000 0.965 252 S CB -0.216 62.965 63.200 -0.031 0.000 0.812 252 S HN 0.393 nan 8.310 nan 0.000 0.482 253 Q N 1.143 120.916 119.800 -0.046 0.000 2.002 253 Q HA -0.103 4.233 4.340 -0.008 0.000 0.204 253 Q C 2.127 178.090 176.000 -0.061 0.000 0.988 253 Q CA 1.589 57.366 55.803 -0.043 0.000 0.843 253 Q CB -0.275 28.442 28.738 -0.035 0.000 0.908 253 Q HN 0.510 nan 8.270 nan 0.000 0.420 254 I N 0.171 120.691 120.570 -0.083 0.000 2.179 254 I HA -0.211 3.955 4.170 -0.008 0.000 0.242 254 I C 2.348 178.372 176.117 -0.155 0.000 1.088 254 I CA 1.117 62.344 61.300 -0.123 0.000 1.357 254 I CB -0.623 37.287 38.000 -0.150 0.000 1.051 254 I HN 0.417 nan 8.210 nan 0.000 0.409 255 G N 0.422 109.132 108.800 -0.149 0.000 2.442 255 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.219 255 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.219 255 G C 1.829 176.662 174.900 -0.111 0.000 1.141 255 G CA 0.921 45.926 45.100 -0.158 0.000 0.763 255 G HN 0.507 nan 8.290 nan 0.000 0.554 256 A N 1.298 124.073 122.820 -0.075 0.000 1.858 256 A HA 0.258 4.574 4.320 -0.008 0.000 0.216 256 A C 2.850 180.415 177.584 -0.031 0.000 1.190 256 A CA 2.363 54.373 52.037 -0.044 0.000 0.617 256 A CB -0.956 18.025 19.000 -0.032 0.000 0.827 256 A HN 0.888 nan 8.150 nan 0.000 0.443 257 A N -0.441 122.358 122.820 -0.035 0.000 2.024 257 A HA -0.074 4.241 4.320 -0.008 0.000 0.220 257 A C 2.096 179.704 177.584 0.040 0.000 1.164 257 A CA 1.517 53.554 52.037 -0.000 0.000 0.643 257 A CB -0.585 18.407 19.000 -0.014 0.000 0.806 257 A HN 0.529 nan 8.150 nan 0.000 0.451 258 I N -0.646 119.905 120.570 -0.031 0.000 2.233 258 I HA -0.217 3.948 4.170 -0.008 0.000 0.243 258 I C 2.970 179.135 176.117 0.080 0.000 1.093 258 I CA 0.914 62.225 61.300 0.019 0.000 1.380 258 I CB -0.352 37.472 38.000 -0.293 0.000 1.067 258 I HN 0.351 nan 8.210 nan 0.000 0.413 259 A N 0.876 123.701 122.820 0.007 0.000 1.940 259 A HA -0.243 4.072 4.320 -0.008 0.000 0.219 259 A C 2.204 179.807 177.584 0.031 0.000 1.176 259 A CA 1.739 53.786 52.037 0.017 0.000 0.631 259 A CB -0.465 18.532 19.000 -0.005 0.000 0.814 259 A HN 0.351 nan 8.150 nan 0.000 0.446 260 K N -1.733 118.688 120.400 0.036 0.000 2.432 260 K HA 0.174 4.489 4.320 -0.008 0.000 0.196 260 K C 1.142 177.766 176.600 0.040 0.000 1.038 260 K CA 0.514 56.820 56.287 0.033 0.000 0.986 260 K CB -0.138 32.381 32.500 0.031 0.000 0.782 260 K HN 0.703 nan 8.250 nan 0.000 0.485 261 G N 2.183 111.031 108.800 0.080 0.000 2.143 261 G HA2 -0.248 3.708 3.960 -0.008 0.000 0.248 261 G HA3 -0.248 3.708 3.960 -0.008 0.000 0.248 261 G C -0.241 174.709 174.900 0.083 0.000 0.991 261 G CA 0.265 45.370 45.100 0.007 0.000 0.689 261 G HN 0.354 nan 8.290 nan 0.000 0.522 262 D N 0.102 120.619 120.400 0.196 0.000 2.608 262 D HA 0.341 4.976 4.640 -0.008 0.000 0.224 262 D C 1.175 177.685 176.300 0.350 0.000 1.123 262 D CA -0.743 53.372 54.000 0.192 0.000 1.030 262 D CB -0.541 40.321 40.800 0.105 0.000 1.093 262 D HN 0.114 nan 8.370 nan 0.000 0.497 263 F N 0.314 120.278 119.950 0.023 0.000 2.661 263 F HA 0.153 4.675 4.527 -0.008 0.000 0.298 263 F C 2.423 178.238 175.800 0.025 0.000 1.137 263 F CA 0.181 58.203 58.000 0.036 0.000 1.454 263 F CB -0.539 38.493 39.000 0.054 0.000 1.103 263 F HN 0.342 nan 8.300 nan 0.000 0.577 264 G N -0.188 108.733 108.800 0.202 0.000 2.408 264 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.217 264 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.217 264 G C 1.973 176.915 174.900 0.070 0.000 1.150 264 G CA 0.839 46.005 45.100 0.110 0.000 0.776 264 G HN 0.389 nan 8.290 nan 0.000 0.542 265 A N 0.821 123.681 122.820 0.068 0.000 1.865 265 A HA -0.016 4.299 4.320 -0.008 0.000 0.217 265 A C 2.346 179.929 177.584 -0.001 0.000 1.191 265 A CA 1.644 53.698 52.037 0.029 0.000 0.623 265 A CB -0.541 18.474 19.000 0.026 0.000 0.826 265 A HN 0.272 nan 8.150 nan 0.000 0.444 266 L N -0.890 120.316 121.223 -0.027 0.000 2.042 266 L HA -0.172 4.163 4.340 -0.008 0.000 0.210 266 L C 2.602 179.445 176.870 -0.044 0.000 1.076 266 L CA 1.663 56.455 54.840 -0.079 0.000 0.749 266 L CB -1.041 40.901 42.059 -0.196 0.000 0.893 266 L HN 0.349 nan 8.230 nan 0.000 0.432 267 M N -1.288 118.305 119.600 -0.012 0.000 2.319 267 M HA 0.054 4.530 4.480 -0.008 0.000 0.265 267 M C 1.600 177.905 176.300 0.009 0.000 1.068 267 M CA 1.092 56.395 55.300 0.006 0.000 1.118 267 M CB -1.292 31.328 32.600 0.034 0.000 1.395 267 M HN 0.323 nan 8.290 nan 0.000 0.435 268 G N -1.032 107.775 108.800 0.010 0.000 3.820 268 G HA2 0.454 4.409 3.960 -0.008 0.000 0.293 268 G HA3 0.454 4.409 3.960 -0.008 0.000 0.293 268 G C 0.905 175.807 174.900 0.004 0.000 1.152 268 G CA 0.401 45.507 45.100 0.010 0.000 0.921 268 G HN 0.565 nan 8.290 nan 0.000 0.544 269 G N -0.268 108.531 108.800 -0.002 0.000 3.675 269 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.206 269 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.206 269 G C 1.016 175.910 174.900 -0.010 0.000 1.086 269 G CA 0.122 45.219 45.100 -0.004 0.000 0.894 269 G HN 0.136 nan 8.290 nan 0.000 0.412 270 L N 1.645 122.857 121.223 -0.018 0.000 2.131 270 L HA 0.248 4.583 4.340 -0.008 0.000 0.210 270 L C 1.451 178.303 176.870 -0.030 0.000 1.092 270 L CA 1.222 56.045 54.840 -0.028 0.000 0.759 270 L CB -0.216 41.817 42.059 -0.043 0.000 0.903 270 L HN 0.172 nan 8.230 nan 0.000 0.435 271 V N 0.595 120.490 119.914 -0.031 0.000 2.353 271 V HA 0.197 4.312 4.120 -0.008 0.000 0.264 271 V C 0.616 176.708 176.094 -0.004 0.000 1.049 271 V CA -0.411 61.876 62.300 -0.023 0.000 0.896 271 V CB 0.515 32.319 31.823 -0.032 0.000 1.025 271 V HN 0.420 nan 8.190 nan 0.000 0.475 272 T N 4.127 118.685 114.554 0.008 0.000 2.849 272 T HA 0.347 4.692 4.350 -0.008 0.000 0.284 272 T C -1.284 173.428 174.700 0.019 0.000 1.004 272 T CA -1.744 60.364 62.100 0.013 0.000 1.021 272 T CB 1.595 70.473 68.868 0.018 0.000 1.013 272 T HN 0.439 nan 8.240 nan 0.000 0.527 273 P HA -0.030 nan 4.420 nan 0.000 0.226 273 P C 1.087 178.393 177.300 0.010 0.000 1.153 273 P CA 0.778 63.884 63.100 0.010 0.000 0.777 273 P CB 0.172 31.875 31.700 0.005 0.000 0.794 274 Q N -0.304 119.504 119.800 0.015 0.000 2.079 274 Q HA -0.030 4.305 4.340 -0.008 0.000 0.200 274 Q C 2.422 178.432 176.000 0.017 0.000 0.974 274 Q CA 1.654 57.461 55.803 0.007 0.000 0.840 274 Q CB -1.057 27.692 28.738 0.019 0.000 0.898 274 Q HN 0.295 nan 8.270 nan 0.000 0.430 275 M N -0.663 118.983 119.600 0.077 0.000 2.159 275 M HA -0.107 4.368 4.480 -0.008 0.000 0.263 275 M C 1.911 178.318 176.300 0.178 0.000 1.063 275 M CA 1.242 56.659 55.300 0.195 0.000 1.110 275 M CB -0.251 32.442 32.600 0.155 0.000 1.374 275 M HN 0.164 nan 8.290 nan 0.000 0.411 276 I N -0.127 120.489 120.570 0.077 0.000 2.315 276 I HA -0.233 3.932 4.170 -0.008 0.000 0.248 276 I C 2.520 178.644 176.117 0.012 0.000 1.117 276 I CA 1.175 62.505 61.300 0.051 0.000 1.404 276 I CB -0.358 37.656 38.000 0.022 0.000 1.071 276 I HN 0.293 nan 8.210 nan 0.000 0.419 277 E N 1.645 121.832 120.200 -0.022 0.000 2.072 277 E HA -0.168 4.178 4.350 -0.008 0.000 0.191 277 E C 2.086 178.606 176.600 -0.133 0.000 0.985 277 E CA 1.760 58.135 56.400 -0.042 0.000 0.801 277 E CB -0.159 29.521 29.700 -0.034 0.000 0.750 277 E HN 0.372 nan 8.360 nan 0.000 0.452 278 A N -0.452 122.174 122.820 -0.322 0.000 1.877 278 A HA -0.073 4.242 4.320 -0.008 0.000 0.216 278 A C 1.459 178.476 177.584 -0.945 0.000 1.186 278 A CA 1.415 52.903 52.037 -0.915 0.000 0.620 278 A CB -0.532 17.740 19.000 -1.213 0.000 0.822 278 A HN 0.332 nan 8.150 nan 0.000 0.443 279 F N -0.151 119.698 119.950 -0.167 0.000 2.772 279 F HA 0.364 4.886 4.527 -0.008 0.000 0.302 279 F C 0.648 176.440 175.800 -0.013 0.000 1.136 279 F CA 0.424 58.377 58.000 -0.078 0.000 1.322 279 F CB 0.439 39.404 39.000 -0.059 0.000 0.967 279 F HN 0.204 nan 8.300 nan 0.000 0.513 280 S N -0.344 115.416 115.700 0.099 0.000 2.578 280 S HA 0.612 5.078 4.470 -0.008 0.000 0.272 280 S C -1.166 173.431 174.600 -0.004 0.000 1.145 280 S CA -0.856 57.385 58.200 0.069 0.000 0.835 280 S CB 1.100 64.332 63.200 0.054 0.000 1.104 280 S HN 0.109 nan 8.310 nan 0.000 0.458 281 I N 2.291 122.821 120.570 -0.066 0.000 2.347 281 I HA 0.478 4.644 4.170 -0.008 0.000 0.283 281 I C -0.213 175.669 176.117 -0.393 0.000 1.058 281 I CA -0.500 60.677 61.300 -0.206 0.000 1.202 281 I CB 0.332 38.188 38.000 -0.239 0.000 1.386 281 I HN 0.933 nan 8.210 nan 0.000 0.475 282 C N 2.721 121.869 119.300 -0.254 0.000 2.985 282 C HA 1.040 5.495 4.460 -0.008 0.000 0.314 282 C C 0.228 175.122 174.990 -0.160 0.000 1.215 282 C CA -0.194 58.672 59.018 -0.253 0.000 1.414 282 C CB 1.004 28.648 27.740 -0.160 0.000 1.842 282 C HN 0.990 nan 8.230 nan 0.000 0.477 283 G N 1.631 110.345 108.800 -0.144 0.000 2.491 283 G HA2 0.568 4.523 3.960 -0.008 0.000 0.183 283 G HA3 0.568 4.523 3.960 -0.008 0.000 0.183 283 G C -0.399 174.459 174.900 -0.070 0.000 1.221 283 G CA 0.472 45.521 45.100 -0.085 0.000 0.996 283 G HN 1.807 nan 8.290 nan 0.000 0.474 284 T N -0.656 113.869 114.554 -0.047 0.000 2.824 284 T HA 0.594 4.940 4.350 -0.008 0.000 0.277 284 T C -1.517 173.167 174.700 -0.025 0.000 0.975 284 T CA -0.581 61.503 62.100 -0.026 0.000 0.966 284 T CB 1.890 70.749 68.868 -0.016 0.000 1.054 284 T HN 0.172 nan 8.240 nan 0.000 0.533 285 P HA -0.066 nan 4.420 nan 0.000 0.216 285 P C 1.077 178.377 177.300 -0.000 0.000 1.150 285 P CA 0.971 64.076 63.100 0.009 0.000 0.837 285 P CB 0.001 31.708 31.700 0.012 0.000 0.786 286 D N -0.732 119.663 120.400 -0.007 0.000 2.097 286 D HA -0.146 4.489 4.640 -0.008 0.000 0.195 286 D C 1.527 177.817 176.300 -0.017 0.000 0.989 286 D CA 1.120 55.115 54.000 -0.008 0.000 0.827 286 D CB -0.703 40.092 40.800 -0.008 0.000 0.966 286 D HN 0.170 nan 8.370 nan 0.000 0.456 287 D N 0.361 120.743 120.400 -0.029 0.000 2.104 287 D HA -0.134 4.502 4.640 -0.008 0.000 0.194 287 D C 2.310 178.575 176.300 -0.058 0.000 0.994 287 D CA 0.737 54.710 54.000 -0.044 0.000 0.830 287 D CB -0.637 40.129 40.800 -0.057 0.000 0.959 287 D HN 0.232 nan 8.370 nan 0.000 0.452 288 C N 0.726 119.981 119.300 -0.075 0.000 2.425 288 C HA -0.059 4.396 4.460 -0.008 0.000 0.277 288 C C 2.720 177.716 174.990 0.010 0.000 1.280 288 C CA 0.230 59.196 59.018 -0.087 0.000 1.744 288 C CB -0.670 26.996 27.740 -0.123 0.000 1.989 288 C HN 0.359 nan 8.230 nan 0.000 0.491 289 M N 0.953 120.568 119.600 0.024 0.000 2.117 289 M HA -0.107 4.368 4.480 -0.008 0.000 0.262 289 M C 2.141 178.454 176.300 0.021 0.000 1.065 289 M CA 1.670 56.996 55.300 0.042 0.000 1.114 289 M CB -0.947 31.669 32.600 0.027 0.000 1.361 289 M HN 0.416 nan 8.290 nan 0.000 0.408 290 K N -0.709 119.690 120.400 -0.002 0.000 2.009 290 K HA -0.218 4.097 4.320 -0.008 0.000 0.210 290 K C 1.995 178.580 176.600 -0.026 0.000 1.049 290 K CA 1.621 57.900 56.287 -0.014 0.000 0.929 290 K CB -0.275 32.214 32.500 -0.020 0.000 0.714 290 K HN 0.062 nan 8.250 nan 0.000 0.440 291 R N 1.646 122.125 120.500 -0.036 0.000 2.091 291 R HA -0.079 4.256 4.340 -0.008 0.000 0.238 291 R C 1.891 178.163 176.300 -0.046 0.000 1.136 291 R CA 1.472 57.539 56.100 -0.056 0.000 0.959 291 R CB -0.652 29.609 30.300 -0.065 0.000 0.856 291 R HN 0.197 nan 8.270 nan 0.000 0.437 292 I N 0.691 121.262 120.570 0.002 0.000 2.208 292 I HA -0.291 3.874 4.170 -0.008 0.000 0.245 292 I C 2.035 178.139 176.117 -0.021 0.000 1.097 292 I CA 1.627 62.938 61.300 0.017 0.000 1.363 292 I CB -0.262 37.812 38.000 0.123 0.000 1.051 292 I HN 0.202 nan 8.210 nan 0.000 0.413 293 K N 0.270 120.665 120.400 -0.008 0.000 2.211 293 K HA -0.138 4.177 4.320 -0.008 0.000 0.203 293 K C 1.496 178.072 176.600 -0.039 0.000 1.050 293 K CA 1.042 57.319 56.287 -0.017 0.000 0.945 293 K CB -0.179 32.319 32.500 -0.002 0.000 0.732 293 K HN 0.320 nan 8.250 nan 0.000 0.451 294 D N 1.398 121.766 120.400 -0.053 0.000 2.097 294 D HA -0.100 4.536 4.640 -0.008 0.000 0.197 294 D C 2.011 178.262 176.300 -0.083 0.000 0.984 294 D CA 0.924 54.885 54.000 -0.066 0.000 0.826 294 D CB -0.154 40.592 40.800 -0.089 0.000 0.973 294 D HN 0.101 nan 8.370 nan 0.000 0.460 295 L N 0.773 121.924 121.223 -0.120 0.000 2.083 295 L HA -0.152 4.183 4.340 -0.008 0.000 0.209 295 L C 2.480 179.261 176.870 -0.148 0.000 1.083 295 L CA 1.063 55.793 54.840 -0.184 0.000 0.752 295 L CB -0.360 41.517 42.059 -0.303 0.000 0.899 295 L HN 0.061 nan 8.230 nan 0.000 0.433 296 E N 0.627 120.761 120.200 -0.111 0.000 2.077 296 E HA -0.252 4.093 4.350 -0.008 0.000 0.193 296 E C 2.202 178.769 176.600 -0.054 0.000 0.989 296 E CA 1.275 57.624 56.400 -0.085 0.000 0.800 296 E CB -0.026 29.637 29.700 -0.061 0.000 0.746 296 E HN 0.441 nan 8.360 nan 0.000 0.452 297 A N 0.861 123.655 122.820 -0.042 0.000 2.019 297 A HA -0.113 4.202 4.320 -0.008 0.000 0.219 297 A C 1.973 179.547 177.584 -0.016 0.000 1.164 297 A CA 0.891 52.913 52.037 -0.025 0.000 0.644 297 A CB -0.279 18.708 19.000 -0.020 0.000 0.805 297 A HN 0.346 nan 8.150 nan 0.000 0.449 298 I N -1.421 119.138 120.570 -0.019 0.000 3.251 298 I HA 0.080 4.245 4.170 -0.008 0.000 0.277 298 I C 1.747 177.875 176.117 0.018 0.000 1.268 298 I CA 1.359 62.665 61.300 0.011 0.000 1.449 298 I CB -0.943 37.080 38.000 0.038 0.000 1.083 298 I HN 0.516 nan 8.210 nan 0.000 0.464 299 G N 0.379 109.173 108.800 -0.010 0.000 2.192 299 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.193 299 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.193 299 G C 0.296 175.184 174.900 -0.020 0.000 0.999 299 G CA -0.128 44.970 45.100 -0.004 0.000 0.659 299 G HN 0.084 nan 8.290 nan 0.000 0.503 300 V N 2.184 122.053 119.914 -0.076 0.000 2.572 300 V HA 0.431 4.546 4.120 -0.008 0.000 0.291 300 V C 1.747 177.773 176.094 -0.113 0.000 1.039 300 V CA 1.366 63.586 62.300 -0.133 0.000 1.055 300 V CB 1.221 32.853 31.823 -0.319 0.000 0.969 300 V HN 0.680 nan 8.190 nan 0.000 0.482 301 T N 0.871 115.377 114.554 -0.080 0.000 3.001 301 T HA 0.189 4.535 4.350 -0.008 0.000 0.251 301 T C 0.353 174.992 174.700 -0.103 0.000 1.040 301 T CA -0.010 62.047 62.100 -0.073 0.000 0.985 301 T CB 0.258 69.113 68.868 -0.022 0.000 1.011 301 T HN 0.584 nan 8.240 nan 0.000 0.509 302 Q N 0.295 120.034 119.800 -0.103 0.000 2.305 302 Q HA 0.632 4.968 4.340 -0.008 0.000 0.271 302 Q C -1.953 173.947 176.000 -0.167 0.000 1.046 302 Q CA -0.905 54.824 55.803 -0.122 0.000 0.798 302 Q CB 1.977 30.741 28.738 0.044 0.000 1.286 302 Q HN 0.399 nan 8.270 nan 0.000 0.435 303 I N 3.703 124.100 120.570 -0.288 0.000 2.406 303 I HA 0.378 4.543 4.170 -0.008 0.000 0.290 303 I C -0.766 175.318 176.117 -0.056 0.000 0.999 303 I CA -0.998 60.193 61.300 -0.181 0.000 1.124 303 I CB 1.983 39.860 38.000 -0.206 0.000 1.289 303 I HN 0.397 nan 8.210 nan 0.000 0.441 304 V N 5.916 125.817 119.914 -0.021 0.000 2.398 304 V HA 0.424 4.540 4.120 -0.008 0.000 0.286 304 V C 0.503 176.486 176.094 -0.184 0.000 1.026 304 V CA -0.646 61.623 62.300 -0.051 0.000 0.868 304 V CB 1.630 33.365 31.823 -0.146 0.000 0.982 304 V HN 0.819 nan 8.190 nan 0.000 0.443 305 A N 4.508 127.160 122.820 -0.280 0.000 2.539 305 A HA 0.650 4.966 4.320 -0.008 0.000 0.306 305 A C 0.738 178.123 177.584 -0.332 0.000 1.392 305 A CA 0.212 51.952 52.037 -0.496 0.000 1.060 305 A CB -0.336 18.223 19.000 -0.734 0.000 1.134 305 A HN 0.993 nan 8.150 nan 0.000 0.542 306 G N 1.253 109.913 108.800 -0.233 0.000 2.528 306 G HA2 0.457 4.413 3.960 -0.008 0.000 0.289 306 G HA3 0.457 4.413 3.960 -0.008 0.000 0.289 306 G C 0.211 175.044 174.900 -0.111 0.000 1.192 306 G CA -0.399 44.531 45.100 -0.284 0.000 0.921 306 G HN 0.708 nan 8.290 nan 0.000 0.512 307 S N 1.365 116.999 115.700 -0.110 0.000 2.571 307 S HA 0.033 4.499 4.470 -0.008 0.000 0.298 307 S C -1.095 173.507 174.600 0.003 0.000 1.280 307 S CA -0.055 58.116 58.200 -0.048 0.000 1.052 307 S CB 1.247 64.420 63.200 -0.045 0.000 0.799 307 S HN 0.580 nan 8.310 nan 0.000 0.501 308 P HA 0.158 nan 4.420 nan 0.000 0.245 308 P C 0.905 178.210 177.300 0.008 0.000 1.206 308 P CA 0.446 63.549 63.100 0.005 0.000 0.781 308 P CB -0.149 31.559 31.700 0.013 0.000 0.994 309 I N -3.586 117.019 120.570 0.058 0.000 4.351 309 I HA -0.307 3.858 4.170 -0.008 0.000 0.070 309 I C 0.919 177.134 176.117 0.162 0.000 0.576 309 I CA 1.500 62.859 61.300 0.099 0.000 1.120 309 I CB -2.014 35.957 38.000 -0.048 0.000 0.998 309 I HN 0.347 nan 8.210 nan 0.000 0.169 310 G N -1.378 107.467 108.800 0.076 0.000 2.349 310 G HA2 0.479 4.435 3.960 -0.008 0.000 0.294 310 G HA3 0.479 4.435 3.960 -0.008 0.000 0.294 310 G C -2.864 172.057 174.900 0.035 0.000 1.380 310 G CA -0.026 45.114 45.100 0.067 0.000 0.811 310 G HN -0.197 nan 8.290 nan 0.000 0.519 311 P HA 0.120 nan 4.420 nan 0.000 0.216 311 P C 0.578 177.896 177.300 0.029 0.000 1.153 311 P CA 2.200 65.317 63.100 0.028 0.000 0.858 311 P CB 0.276 31.992 31.700 0.027 0.000 0.789 312 A N -1.563 121.275 122.820 0.030 0.000 2.359 312 A HA 0.324 4.639 4.320 -0.008 0.000 0.303 312 A C 0.813 178.404 177.584 0.011 0.000 1.066 312 A CA -0.634 51.423 52.037 0.034 0.000 0.730 312 A CB 1.101 20.131 19.000 0.051 0.000 1.211 312 A HN -0.173 nan 8.150 nan 0.000 0.439 313 K N 1.126 121.501 120.400 -0.043 0.000 2.020 313 K HA -0.228 4.087 4.320 -0.008 0.000 0.212 313 K C 1.753 178.295 176.600 -0.097 0.000 1.050 313 K CA 2.168 58.349 56.287 -0.177 0.000 0.929 313 K CB 0.031 32.178 32.500 -0.588 0.000 0.714 313 K HN 0.906 nan 8.250 nan 0.000 0.443 314 E N 1.253 121.481 120.200 0.047 0.000 2.097 314 E HA -0.258 4.087 4.350 -0.008 0.000 0.196 314 E C 2.047 178.701 176.600 0.090 0.000 1.000 314 E CA 1.579 58.065 56.400 0.144 0.000 0.804 314 E CB 0.079 29.943 29.700 0.274 0.000 0.740 314 E HN 0.155 nan 8.360 nan 0.000 0.454 315 K N -0.339 120.107 120.400 0.076 0.000 2.103 315 K HA -0.064 4.251 4.320 -0.008 0.000 0.204 315 K C 2.011 178.647 176.600 0.059 0.000 1.052 315 K CA 0.931 57.257 56.287 0.065 0.000 0.945 315 K CB -0.111 32.424 32.500 0.058 0.000 0.722 315 K HN 0.184 nan 8.250 nan 0.000 0.443 316 A N 1.329 124.180 122.820 0.051 0.000 1.930 316 A HA -0.093 4.222 4.320 -0.008 0.000 0.217 316 A C 2.023 179.658 177.584 0.085 0.000 1.175 316 A CA 1.152 53.231 52.037 0.071 0.000 0.627 316 A CB -0.471 18.569 19.000 0.066 0.000 0.815 316 A HN 0.312 nan 8.150 nan 0.000 0.443 317 I N -0.555 120.047 120.570 0.054 0.000 2.226 317 I HA -0.276 3.890 4.170 -0.008 0.000 0.245 317 I C 2.449 178.648 176.117 0.137 0.000 1.100 317 I CA 1.579 62.931 61.300 0.088 0.000 1.374 317 I CB -0.238 37.763 38.000 0.002 0.000 1.057 317 I HN 0.291 nan 8.210 nan 0.000 0.413 318 K N 0.510 120.962 120.400 0.086 0.000 2.097 318 K HA -0.110 4.205 4.320 -0.008 0.000 0.205 318 K C 2.154 178.784 176.600 0.051 0.000 1.050 318 K CA 1.074 57.402 56.287 0.069 0.000 0.938 318 K CB -0.102 32.433 32.500 0.059 0.000 0.718 318 K HN 0.287 nan 8.250 nan 0.000 0.442 319 L N 1.009 122.267 121.223 0.058 0.000 2.046 319 L HA -0.193 4.143 4.340 -0.008 0.000 0.208 319 L C 2.230 179.117 176.870 0.028 0.000 1.077 319 L CA 1.321 56.188 54.840 0.045 0.000 0.747 319 L CB -0.218 41.878 42.059 0.062 0.000 0.896 319 L HN 0.228 nan 8.230 nan 0.000 0.432 320 I N -0.801 119.801 120.570 0.053 0.000 2.286 320 I HA -0.211 3.955 4.170 -0.008 0.000 0.248 320 I C 2.532 178.539 176.117 -0.184 0.000 1.115 320 I CA 1.281 62.566 61.300 -0.024 0.000 1.392 320 I CB -0.770 37.257 38.000 0.044 0.000 1.065 320 I HN 0.285 nan 8.210 nan 0.000 0.418 321 G N 0.845 109.583 108.800 -0.103 0.000 2.404 321 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.215 321 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.215 321 G C 1.718 176.531 174.900 -0.145 0.000 1.174 321 G CA 0.779 45.778 45.100 -0.168 0.000 0.780 321 G HN 0.313 nan 8.290 nan 0.000 0.537 322 K N 0.030 120.385 120.400 -0.075 0.000 2.044 322 K HA -0.007 4.309 4.320 -0.008 0.000 0.204 322 K C 1.787 178.348 176.600 -0.065 0.000 1.049 322 K CA 1.156 57.409 56.287 -0.056 0.000 0.945 322 K CB 0.046 32.534 32.500 -0.021 0.000 0.724 322 K HN 0.075 nan 8.250 nan 0.000 0.440 323 E N 0.036 120.202 120.200 -0.057 0.000 2.463 323 E HA 0.117 4.462 4.350 -0.008 0.000 0.193 323 E C 1.239 177.798 176.600 -0.069 0.000 1.041 323 E CA 0.228 56.600 56.400 -0.047 0.000 0.879 323 E CB 0.711 30.401 29.700 -0.016 0.000 0.997 323 E HN 0.441 nan 8.360 nan 0.000 0.478 324 I N -1.192 119.292 120.570 -0.143 0.000 3.888 324 I HA 0.052 4.217 4.170 -0.008 0.000 0.268 324 I C 1.842 177.732 176.117 -0.379 0.000 1.118 324 I CA -0.033 61.146 61.300 -0.201 0.000 1.352 324 I CB 0.091 37.980 38.000 -0.186 0.000 1.742 324 I HN -0.063 nan 8.210 nan 0.000 0.415 325 I N 2.190 122.394 120.570 -0.610 0.000 2.179 325 I HA -0.205 3.960 4.170 -0.008 0.000 0.242 325 I C 2.170 178.094 176.117 -0.322 0.000 1.088 325 I CA 1.473 62.336 61.300 -0.728 0.000 1.357 325 I CB -0.296 37.229 38.000 -0.792 0.000 1.051 325 I HN 0.184 nan 8.210 nan 0.000 0.409 326 A N 0.918 123.604 122.820 -0.223 0.000 2.176 326 A HA -0.032 4.283 4.320 -0.008 0.000 0.214 326 A C 0.819 178.350 177.584 -0.088 0.000 1.327 326 A CA 0.125 52.089 52.037 -0.120 0.000 1.015 326 A CB -0.802 18.144 19.000 -0.090 0.000 0.818 326 A HN 0.338 nan 8.150 nan 0.000 0.500 327 K N 0.000 120.339 120.400 -0.101 0.000 2.780 327 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 327 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 327 K CB 0.000 32.501 32.500 0.002 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543