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 1hj5_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPAAALEDHK TRTDNRYEPS LDNLAQQDVA APGAPEGVSA LSDAQYNEAN DATA SEQUENCE KIYFERCAGC HGVLRKGATG KALTPDLTRD LGFDYLQSFI TYGSPAGMPN DATA SEQUENCE WGTSGELSAE QVDLMANYLL LDPAAPPEFG MKEMRESWKV HVAPEDRPTQ DATA SEQUENCE QENDWDLENL FSVTLRDAGQ IALIDGATYE IKSVLDTGYA VHISRLSASG DATA SEQUENCE RYLFVIGRDG KVNMIDLWMK EPTTVAEIKI GSEARSIETS KMEGWEDKYA DATA SEQUENCE IAGAYWPPQY VIMDGETLEP KKIQSTRGMT YDEQEYHPEP RVAAILASHY DATA SEQUENCE RPEFIVNVKE TGKILLVDYT DLDNLKTTEI SAERFLHDGG LDGSHRYFIT DATA SEQUENCE AANARNKLVV IDTKEGKLVA IEDTGGQTPH PGRGANFVHP TFGPVWATSH DATA SEQUENCE MGDDSVALIG TDPEGHPDNA WKILDSFPAL GGGSLFIKTH PNSQYLYVDA DATA SEQUENCE TLNPEAEISG SVAVFDIKAM TGDGSDPEFK TLPIAEWAGI TEGQPRVVQG DATA SEQUENCE EFNKDGTEVW FSVWNGKDQE SALVVVDDKT LELKHVIKDE RLVTPTGKFN DATA SEQUENCE VYNTMTDTY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.437 176.300 0.228 0.000 2.045 9 D CA 0.000 54.119 54.000 0.199 0.000 0.868 9 D CB 0.000 40.857 40.800 0.095 0.000 0.688 10 P HA 0.068 nan 4.420 nan 0.000 0.230 10 P C 0.950 178.157 177.300 -0.155 0.000 1.158 10 P CA 0.314 63.394 63.100 -0.033 0.000 0.769 10 P CB 0.211 31.851 31.700 -0.101 0.000 0.807 11 A N 0.383 123.109 122.820 -0.157 0.000 2.209 11 A HA 0.210 4.530 4.320 -0.001 0.000 0.212 11 A C 2.248 179.521 177.584 -0.518 0.000 1.158 11 A CA 1.007 52.785 52.037 -0.432 0.000 0.742 11 A CB -0.980 17.917 19.000 -0.172 0.000 0.790 11 A HN 0.213 nan 8.150 nan 0.000 0.472 12 A N -0.128 122.509 122.820 -0.305 0.000 2.121 12 A HA 0.225 4.545 4.320 -0.001 0.000 0.218 12 A C 2.295 179.653 177.584 -0.377 0.000 1.154 12 A CA 1.456 53.374 52.037 -0.199 0.000 0.679 12 A CB -0.650 18.383 19.000 0.054 0.000 0.795 12 A HN 0.952 nan 8.150 nan 0.000 0.458 13 A N 0.080 122.363 122.820 -0.894 0.000 1.978 13 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 13 A C 2.045 179.292 177.584 -0.563 0.000 1.170 13 A CA 1.421 52.785 52.037 -1.122 0.000 0.636 13 A CB -0.572 17.406 19.000 -1.704 0.000 0.810 13 A HN 0.505 nan 8.150 nan 0.000 0.448 14 L N -1.083 119.775 121.223 -0.607 0.000 2.081 14 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 14 L C 2.554 179.321 176.870 -0.171 0.000 1.080 14 L CA 1.806 56.442 54.840 -0.341 0.000 0.754 14 L CB -0.386 41.473 42.059 -0.333 0.000 0.893 14 L HN 0.371 nan 8.230 nan 0.000 0.433 15 E N -0.705 119.403 120.200 -0.153 0.000 2.099 15 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 15 E C 1.842 178.436 176.600 -0.009 0.000 0.962 15 E CA 0.659 57.019 56.400 -0.067 0.000 0.826 15 E CB -0.161 29.507 29.700 -0.053 0.000 0.788 15 E HN 0.293 nan 8.360 nan 0.000 0.461 16 D N 0.229 120.639 120.400 0.016 0.000 2.104 16 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 16 D C 1.202 177.648 176.300 0.245 0.000 0.994 16 D CA 1.276 55.360 54.000 0.140 0.000 0.830 16 D CB -0.264 40.682 40.800 0.244 0.000 0.959 16 D HN 0.379 nan 8.370 nan 0.000 0.452 17 H N -0.272 118.794 119.070 -0.005 0.000 2.517 17 H HA 0.118 4.673 4.556 -0.001 0.000 0.282 17 H C 0.516 175.827 175.328 -0.029 0.000 1.023 17 H CA -0.378 55.674 56.048 0.007 0.000 1.169 17 H CB 0.680 30.440 29.762 -0.004 0.000 1.454 17 H HN -0.013 nan 8.280 nan 0.000 0.556 18 K N 1.841 122.271 120.400 0.050 0.000 2.401 18 K HA 0.013 4.333 4.320 -0.001 0.000 0.278 18 K C -0.375 176.214 176.600 -0.018 0.000 1.018 18 K CA -0.036 56.251 56.287 -0.001 0.000 0.981 18 K CB 0.720 33.209 32.500 -0.018 0.000 0.933 18 K HN -0.070 nan 8.250 nan 0.000 0.477 19 T N 5.299 119.834 114.554 -0.031 0.000 2.779 19 T HA 0.176 4.526 4.350 -0.001 0.000 0.296 19 T C -0.065 174.611 174.700 -0.040 0.000 0.938 19 T CA -0.125 61.948 62.100 -0.045 0.000 1.119 19 T CB 0.340 69.177 68.868 -0.053 0.000 0.891 19 T HN 0.533 nan 8.240 nan 0.000 0.526 20 R N 1.150 121.626 120.500 -0.041 0.000 2.923 20 R HA 0.445 4.785 4.340 -0.001 0.000 0.252 20 R C 1.676 177.953 176.300 -0.037 0.000 1.130 20 R CA -0.781 55.298 56.100 -0.035 0.000 1.043 20 R CB 0.489 30.770 30.300 -0.031 0.000 1.205 20 R HN 0.658 nan 8.270 nan 0.000 0.495 21 T N -2.742 111.792 114.554 -0.033 0.000 3.055 21 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 21 T C 0.795 175.473 174.700 -0.036 0.000 1.111 21 T CA 1.180 63.259 62.100 -0.034 0.000 1.118 21 T CB -0.184 68.666 68.868 -0.031 0.000 0.909 21 T HN 0.694 nan 8.240 nan 0.000 0.501 22 D N 1.160 121.540 120.400 -0.033 0.000 2.501 22 D HA 0.047 4.686 4.640 -0.001 0.000 0.224 22 D C 0.755 177.036 176.300 -0.031 0.000 1.202 22 D CA -0.401 53.578 54.000 -0.034 0.000 0.829 22 D CB -0.588 40.196 40.800 -0.027 0.000 1.023 22 D HN 0.550 nan 8.370 nan 0.000 0.499 23 N N 0.305 118.985 118.700 -0.033 0.000 2.238 23 N HA 0.081 4.820 4.740 -0.001 0.000 0.235 23 N C 0.727 176.213 175.510 -0.039 0.000 1.209 23 N CA -0.382 52.642 53.050 -0.043 0.000 0.879 23 N CB -0.035 38.417 38.487 -0.058 0.000 1.136 23 N HN 0.023 nan 8.380 nan 0.000 0.517 24 R N -0.988 119.505 120.500 -0.011 0.000 2.312 24 R HA 0.119 4.459 4.340 -0.001 0.000 0.205 24 R C -0.200 176.127 176.300 0.044 0.000 0.904 24 R CA 0.115 56.204 56.100 -0.018 0.000 1.052 24 R CB 0.061 30.345 30.300 -0.027 0.000 1.014 24 R HN 0.137 nan 8.270 nan 0.000 0.503 25 Y N 2.277 122.544 120.300 -0.055 0.000 2.897 25 Y HA 0.179 4.729 4.550 -0.001 0.000 0.372 25 Y C -0.425 175.471 175.900 -0.007 0.000 1.034 25 Y CA -0.400 57.694 58.100 -0.009 0.000 1.627 25 Y CB -0.002 38.422 38.460 -0.059 0.000 1.474 25 Y HN -0.169 nan 8.280 nan 0.000 0.517 26 E N 0.956 121.129 120.200 -0.044 0.000 2.207 26 E HA 0.355 4.705 4.350 -0.001 0.000 0.270 26 E C -2.474 174.099 176.600 -0.046 0.000 0.927 26 E CA -2.538 53.824 56.400 -0.064 0.000 0.799 26 E CB 0.853 30.506 29.700 -0.079 0.000 1.172 26 E HN 0.190 nan 8.360 nan 0.000 0.404 27 P HA -0.028 nan 4.420 nan 0.000 0.264 27 P C -0.503 176.848 177.300 0.085 0.000 1.183 27 P CA 0.275 63.426 63.100 0.086 0.000 0.763 27 P CB 0.472 32.182 31.700 0.018 0.000 0.807 28 S N 3.037 118.852 115.700 0.193 0.000 2.520 28 S HA 0.343 4.813 4.470 -0.001 0.000 0.324 28 S C -0.050 174.664 174.600 0.190 0.000 1.069 28 S CA -0.747 57.572 58.200 0.198 0.000 1.121 28 S CB -0.381 63.030 63.200 0.351 0.000 0.971 28 S HN 0.263 nan 8.310 nan 0.000 0.463 29 L N 5.159 126.453 121.223 0.119 0.000 2.583 29 L HA 0.264 4.603 4.340 -0.001 0.000 0.239 29 L C 0.804 177.770 176.870 0.160 0.000 1.347 29 L CA -0.475 54.428 54.840 0.106 0.000 1.246 29 L CB -0.374 41.672 42.059 -0.021 0.000 1.496 29 L HN 0.650 nan 8.230 nan 0.000 0.413 30 D N -1.009 119.493 120.400 0.171 0.000 2.317 30 D HA -0.170 4.469 4.640 -0.001 0.000 0.211 30 D C 1.477 177.875 176.300 0.163 0.000 0.966 30 D CA 0.586 54.695 54.000 0.181 0.000 0.876 30 D CB 0.110 41.033 40.800 0.205 0.000 0.927 30 D HN 0.341 nan 8.370 nan 0.000 0.519 31 N N -0.003 118.767 118.700 0.117 0.000 2.173 31 N HA -0.086 4.653 4.740 -0.001 0.000 0.184 31 N C 1.594 177.158 175.510 0.089 0.000 1.025 31 N CA 0.501 53.584 53.050 0.055 0.000 0.852 31 N CB -0.290 38.138 38.487 -0.099 0.000 0.998 31 N HN 0.101 nan 8.380 nan 0.000 0.427 32 L N 0.638 121.938 121.223 0.128 0.000 2.131 32 L HA 0.123 4.463 4.340 -0.001 0.000 0.210 32 L C 2.002 179.082 176.870 0.350 0.000 1.092 32 L CA 1.645 56.613 54.840 0.213 0.000 0.759 32 L CB -0.992 41.156 42.059 0.149 0.000 0.903 32 L HN 0.257 nan 8.230 nan 0.000 0.435 33 A N -1.259 121.770 122.820 0.349 0.000 2.019 33 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 33 A C 2.138 179.777 177.584 0.091 0.000 1.164 33 A CA 1.630 53.801 52.037 0.224 0.000 0.644 33 A CB -0.492 18.626 19.000 0.196 0.000 0.805 33 A HN 0.674 nan 8.150 nan 0.000 0.449 34 Q N -0.149 119.721 119.800 0.117 0.000 2.291 34 Q HA -0.091 4.249 4.340 -0.001 0.000 0.205 34 Q C 0.286 176.332 176.000 0.077 0.000 0.970 34 Q CA 0.398 56.258 55.803 0.095 0.000 0.876 34 Q CB -0.095 28.716 28.738 0.121 0.000 0.935 34 Q HN 0.739 nan 8.270 nan 0.000 0.455 35 Q N 1.693 121.546 119.800 0.088 0.000 2.300 35 Q HA -0.002 4.337 4.340 -0.001 0.000 0.280 35 Q C -0.793 175.233 176.000 0.044 0.000 1.033 35 Q CA 0.070 55.923 55.803 0.083 0.000 0.903 35 Q CB 0.475 29.284 28.738 0.119 0.000 1.195 35 Q HN 0.081 nan 8.270 nan 0.000 0.386 36 D N 2.179 122.611 120.400 0.052 0.000 2.277 36 D HA 0.216 4.855 4.640 -0.001 0.000 0.249 36 D C -0.437 175.898 176.300 0.058 0.000 1.134 36 D CA -0.110 53.916 54.000 0.044 0.000 0.863 36 D CB 1.293 42.122 40.800 0.048 0.000 1.143 36 D HN 0.282 nan 8.370 nan 0.000 0.458 37 V N -0.824 119.132 119.914 0.069 0.000 2.628 37 V HA 0.841 4.960 4.120 -0.001 0.000 0.306 37 V C 0.016 176.194 176.094 0.140 0.000 1.045 37 V CA -1.159 61.208 62.300 0.112 0.000 0.905 37 V CB 1.521 33.434 31.823 0.151 0.000 0.997 37 V HN 0.540 nan 8.190 nan 0.000 0.436 38 A N 3.437 126.304 122.820 0.077 0.000 2.371 38 A HA 0.830 5.149 4.320 -0.001 0.000 0.257 38 A C 0.708 178.229 177.584 -0.106 0.000 1.089 38 A CA 0.021 52.069 52.037 0.017 0.000 0.794 38 A CB 0.502 19.496 19.000 -0.011 0.000 1.029 38 A HN 2.208 nan 8.150 nan 0.000 0.488 39 A N 3.512 126.230 122.820 -0.170 0.000 2.450 39 A HA 0.572 4.892 4.320 -0.001 0.000 0.255 39 A C -1.695 175.627 177.584 -0.438 0.000 1.096 39 A CA -1.038 50.697 52.037 -0.503 0.000 0.778 39 A CB -0.526 18.346 19.000 -0.214 0.000 1.031 39 A HN 0.730 nan 8.150 nan 0.000 0.494 40 P HA 0.350 nan 4.420 nan 0.000 0.276 40 P C 0.435 177.600 177.300 -0.225 0.000 1.261 40 P CA -0.087 62.810 63.100 -0.337 0.000 0.800 40 P CB 0.593 32.084 31.700 -0.348 0.000 1.066 41 G N -0.760 107.955 108.800 -0.142 0.000 2.572 41 G HA2 0.493 4.453 3.960 -0.001 0.000 0.261 41 G HA3 0.493 4.453 3.960 -0.001 0.000 0.261 41 G C -0.849 173.998 174.900 -0.088 0.000 1.197 41 G CA -0.406 44.635 45.100 -0.097 0.000 0.870 41 G HN 0.654 nan 8.290 nan 0.000 0.548 42 A N 1.818 124.601 122.820 -0.063 0.000 2.303 42 A HA 0.770 5.089 4.320 -0.001 0.000 0.320 42 A C -1.701 175.860 177.584 -0.037 0.000 1.192 42 A CA -1.231 50.778 52.037 -0.048 0.000 0.821 42 A CB 1.027 20.006 19.000 -0.036 0.000 1.188 42 A HN 0.622 nan 8.150 nan 0.000 0.492 43 P HA 0.139 nan 4.420 nan 0.000 0.274 43 P C -0.145 177.142 177.300 -0.022 0.000 1.260 43 P CA -0.440 62.643 63.100 -0.027 0.000 0.793 43 P CB 0.440 32.125 31.700 -0.025 0.000 1.048 44 E N -0.554 119.635 120.200 -0.019 0.000 2.465 44 E HA 0.224 4.573 4.350 -0.001 0.000 0.260 44 E C 0.970 177.561 176.600 -0.014 0.000 0.980 44 E CA 0.926 57.316 56.400 -0.016 0.000 0.927 44 E CB -0.612 29.080 29.700 -0.014 0.000 0.934 44 E HN 0.766 nan 8.360 nan 0.000 0.459 45 G N 2.477 111.268 108.800 -0.015 0.000 2.175 45 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 45 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 45 G C -0.211 174.682 174.900 -0.012 0.000 0.982 45 G CA 0.079 45.172 45.100 -0.012 0.000 0.641 45 G HN 0.511 nan 8.290 nan 0.000 0.527 46 V N 1.008 120.913 119.914 -0.016 0.000 2.656 46 V HA 0.691 4.810 4.120 -0.001 0.000 0.307 46 V C 0.377 176.456 176.094 -0.025 0.000 1.051 46 V CA -0.446 61.845 62.300 -0.015 0.000 0.893 46 V CB 1.950 33.769 31.823 -0.007 0.000 0.999 46 V HN 0.317 nan 8.190 nan 0.000 0.426 47 S N 3.073 118.751 115.700 -0.036 0.000 2.537 47 S HA 0.678 5.147 4.470 -0.001 0.000 0.275 47 S C 0.347 174.937 174.600 -0.016 0.000 1.272 47 S CA -0.288 57.887 58.200 -0.042 0.000 1.050 47 S CB 1.435 64.587 63.200 -0.080 0.000 0.961 47 S HN 1.054 nan 8.310 nan 0.000 0.496 48 A N 3.315 126.126 122.820 -0.015 0.000 2.322 48 A HA 0.642 4.961 4.320 -0.001 0.000 0.269 48 A C -0.264 177.335 177.584 0.025 0.000 1.094 48 A CA -0.562 51.472 52.037 -0.004 0.000 0.807 48 A CB 0.168 19.155 19.000 -0.022 0.000 1.047 48 A HN 0.823 nan 8.150 nan 0.000 0.487 49 L N 1.741 123.001 121.223 0.062 0.000 2.322 49 L HA 0.376 4.715 4.340 -0.001 0.000 0.279 49 L C 1.095 178.015 176.870 0.084 0.000 1.036 49 L CA -0.583 54.322 54.840 0.108 0.000 0.807 49 L CB 1.834 44.029 42.059 0.226 0.000 1.226 49 L HN 0.973 nan 8.230 nan 0.000 0.433 50 S N 0.167 115.912 115.700 0.075 0.000 2.598 50 S HA 0.009 4.479 4.470 -0.001 0.000 0.256 50 S C 0.635 175.289 174.600 0.090 0.000 1.350 50 S CA -0.523 57.711 58.200 0.058 0.000 0.984 50 S CB 0.771 63.999 63.200 0.046 0.000 0.930 50 S HN 0.612 nan 8.310 nan 0.000 0.577 51 D N 1.166 121.604 120.400 0.064 0.000 2.117 51 D HA -0.053 4.586 4.640 -0.001 0.000 0.197 51 D C 2.241 178.606 176.300 0.108 0.000 0.987 51 D CA 1.821 55.871 54.000 0.083 0.000 0.829 51 D CB -0.901 39.927 40.800 0.047 0.000 0.961 51 D HN 0.690 nan 8.370 nan 0.000 0.460 52 A N 0.766 123.631 122.820 0.075 0.000 1.873 52 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 52 A C 2.154 179.777 177.584 0.066 0.000 1.186 52 A CA 1.444 53.518 52.037 0.061 0.000 0.616 52 A CB -0.615 18.410 19.000 0.042 0.000 0.823 52 A HN 0.213 nan 8.150 nan 0.000 0.442 53 Q N -2.056 117.793 119.800 0.082 0.000 2.050 53 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 53 Q C 2.046 178.106 176.000 0.100 0.000 0.980 53 Q CA 1.848 57.700 55.803 0.081 0.000 0.840 53 Q CB -0.361 28.433 28.738 0.093 0.000 0.898 53 Q HN 0.808 nan 8.270 nan 0.000 0.424 54 Y N 1.347 121.678 120.300 0.051 0.000 2.181 54 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 54 Y C 1.884 177.814 175.900 0.051 0.000 1.146 54 Y CA 1.776 59.929 58.100 0.090 0.000 1.164 54 Y CB -0.190 38.316 38.460 0.076 0.000 0.982 54 Y HN 0.112 nan 8.280 nan 0.000 0.515 55 N N -0.211 118.543 118.700 0.091 0.000 2.166 55 N HA -0.206 4.533 4.740 -0.001 0.000 0.186 55 N C 1.952 177.394 175.510 -0.114 0.000 1.019 55 N CA 1.192 54.233 53.050 -0.015 0.000 0.856 55 N CB -0.196 38.317 38.487 0.043 0.000 0.993 55 N HN 0.512 nan 8.380 nan 0.000 0.426 56 E N -0.055 120.098 120.200 -0.079 0.000 2.077 56 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 56 E C 1.815 178.308 176.600 -0.178 0.000 0.989 56 E CA 1.048 57.393 56.400 -0.093 0.000 0.800 56 E CB -0.090 29.585 29.700 -0.041 0.000 0.746 56 E HN 0.445 nan 8.360 nan 0.000 0.452 57 A N 1.033 123.701 122.820 -0.254 0.000 1.898 57 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 57 A C 1.962 179.090 177.584 -0.760 0.000 1.181 57 A CA 1.765 53.541 52.037 -0.436 0.000 0.620 57 A CB -0.828 17.925 19.000 -0.413 0.000 0.819 57 A HN 0.356 nan 8.150 nan 0.000 0.442 58 N N -0.169 118.058 118.700 -0.787 0.000 2.120 58 N HA -0.197 4.543 4.740 -0.001 0.000 0.188 58 N C 1.744 176.918 175.510 -0.561 0.000 1.024 58 N CA 1.964 54.544 53.050 -0.782 0.000 0.852 58 N CB -0.251 37.892 38.487 -0.574 0.000 1.003 58 N HN 0.552 nan 8.380 nan 0.000 0.424 59 K N 0.277 120.462 120.400 -0.358 0.000 2.026 59 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 59 K C 1.931 178.478 176.600 -0.088 0.000 1.048 59 K CA 1.429 57.607 56.287 -0.181 0.000 0.929 59 K CB -0.213 32.226 32.500 -0.101 0.000 0.713 59 K HN 0.233 nan 8.250 nan 0.000 0.439 60 I N 0.230 120.727 120.570 -0.121 0.000 2.163 60 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 60 I C 2.363 178.459 176.117 -0.035 0.000 1.085 60 I CA 1.428 62.687 61.300 -0.068 0.000 1.347 60 I CB -0.453 37.495 38.000 -0.086 0.000 1.044 60 I HN 0.255 nan 8.210 nan 0.000 0.408 61 Y N 1.148 121.332 120.300 -0.194 0.000 2.128 61 Y HA -0.313 4.237 4.550 -0.001 0.000 0.284 61 Y C 2.302 178.331 175.900 0.215 0.000 1.154 61 Y CA 1.726 59.797 58.100 -0.048 0.000 1.149 61 Y CB -0.341 38.000 38.460 -0.199 0.000 0.976 61 Y HN -0.016 nan 8.280 nan 0.000 0.505 62 F N 0.745 120.669 119.950 -0.043 0.000 2.186 62 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 62 F C 2.306 178.066 175.800 -0.066 0.000 1.090 62 F CA 1.523 59.497 58.000 -0.044 0.000 1.307 62 F CB -0.879 38.138 39.000 0.028 0.000 1.019 62 F HN 0.212 nan 8.300 nan 0.000 0.489 63 E N -0.421 119.864 120.200 0.142 0.000 2.076 63 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 63 E C 2.087 178.701 176.600 0.023 0.000 0.979 63 E CA 0.872 57.329 56.400 0.095 0.000 0.807 63 E CB -0.006 29.749 29.700 0.091 0.000 0.761 63 E HN 0.388 nan 8.360 nan 0.000 0.454 64 R N -0.929 119.547 120.500 -0.040 0.000 2.279 64 R HA 0.199 4.539 4.340 -0.001 0.000 0.195 64 R C 1.705 177.926 176.300 -0.131 0.000 0.905 64 R CA 0.321 56.376 56.100 -0.074 0.000 1.044 64 R CB 0.521 30.789 30.300 -0.054 0.000 1.056 64 R HN 0.166 nan 8.270 nan 0.000 0.535 65 C N -0.663 118.482 119.300 -0.259 0.000 2.937 65 C HA 0.374 4.833 4.460 -0.001 0.000 0.426 65 C C 2.550 177.297 174.990 -0.405 0.000 1.321 65 C CA 0.049 58.881 59.018 -0.310 0.000 2.082 65 C CB 0.221 27.684 27.740 -0.463 0.000 2.834 65 C HN 0.473 nan 8.230 nan 0.000 0.593 66 A N 1.669 124.114 122.820 -0.624 0.000 2.024 66 A HA 0.092 4.412 4.320 -0.001 0.000 0.220 66 A C 2.261 179.751 177.584 -0.157 0.000 1.164 66 A CA 2.105 53.920 52.037 -0.371 0.000 0.643 66 A CB -1.149 17.656 19.000 -0.326 0.000 0.806 66 A HN 0.569 nan 8.150 nan 0.000 0.451 67 G N -0.960 107.753 108.800 -0.145 0.000 2.446 67 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 67 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 67 G C 1.543 176.375 174.900 -0.113 0.000 1.168 67 G CA 1.461 46.494 45.100 -0.111 0.000 0.771 67 G HN 0.534 nan 8.290 nan 0.000 0.551 68 C N -0.973 118.238 119.300 -0.149 0.000 2.527 68 C HA 0.255 4.715 4.460 -0.001 0.000 0.280 68 C C 2.177 177.009 174.990 -0.263 0.000 1.353 68 C CA 0.235 59.110 59.018 -0.238 0.000 1.749 68 C CB -0.629 26.892 27.740 -0.365 0.000 2.088 68 C HN 0.504 nan 8.230 nan 0.000 0.508 69 H N 0.062 119.157 119.070 0.041 0.000 2.622 69 H HA 0.295 4.851 4.556 -0.001 0.000 0.269 69 H C 1.267 176.697 175.328 0.169 0.000 0.977 69 H CA 1.144 57.271 56.048 0.132 0.000 1.179 69 H CB 0.246 30.134 29.762 0.210 0.000 1.458 69 H HN 0.519 nan 8.280 nan 0.000 0.531 70 G N 0.743 109.662 108.800 0.198 0.000 2.719 70 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 70 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 70 G C 1.007 176.036 174.900 0.215 0.000 1.201 70 G CA -0.055 45.147 45.100 0.170 0.000 0.768 70 G HN 0.245 nan 8.290 nan 0.000 0.629 71 V N -0.292 119.639 119.914 0.030 0.000 2.515 71 V HA 0.046 4.166 4.120 -0.001 0.000 0.250 71 V C 2.518 178.650 176.094 0.063 0.000 1.058 71 V CA 2.264 64.510 62.300 -0.089 0.000 1.064 71 V CB -0.632 30.783 31.823 -0.681 0.000 0.675 71 V HN 0.722 nan 8.190 nan 0.000 0.461 72 L N -0.523 120.733 121.223 0.055 0.000 2.591 72 L HA 0.324 4.664 4.340 -0.001 0.000 0.228 72 L C 1.323 178.246 176.870 0.088 0.000 1.133 72 L CA 0.127 55.011 54.840 0.072 0.000 0.880 72 L CB -0.315 41.808 42.059 0.106 0.000 1.033 72 L HN 0.328 nan 8.230 nan 0.000 0.450 73 R N -0.413 120.182 120.500 0.158 0.000 3.651 73 R HA -0.147 4.192 4.340 -0.001 0.000 0.292 73 R C 0.357 176.725 176.300 0.114 0.000 1.161 73 R CA 0.267 56.470 56.100 0.171 0.000 0.787 73 R CB -1.515 28.823 30.300 0.063 0.000 1.249 73 R HN 0.239 nan 8.270 nan 0.000 0.476 74 K N 0.666 121.117 120.400 0.086 0.000 2.358 74 K HA 0.160 4.479 4.320 -0.001 0.000 0.197 74 K C 0.925 177.538 176.600 0.020 0.000 1.025 74 K CA 0.961 57.249 56.287 0.002 0.000 1.104 74 K CB 1.038 33.470 32.500 -0.112 0.000 0.855 74 K HN 0.559 nan 8.250 nan 0.000 0.531 75 G N 0.423 109.307 108.800 0.141 0.000 2.785 75 G HA2 0.022 3.981 3.960 -0.001 0.000 0.686 75 G HA3 0.022 3.981 3.960 -0.001 0.000 0.686 75 G C -0.121 174.933 174.900 0.257 0.000 1.155 75 G CA -0.334 44.882 45.100 0.194 0.000 0.760 75 G HN 0.320 nan 8.290 nan 0.000 0.624 76 A N 0.627 123.576 122.820 0.215 0.000 2.218 76 A HA 0.855 5.174 4.320 -0.001 0.000 0.198 76 A C 2.262 180.006 177.584 0.266 0.000 1.857 76 A CA 1.296 53.497 52.037 0.273 0.000 1.620 76 A CB -0.583 18.507 19.000 0.151 0.000 1.424 76 A HN 2.290 nan 8.150 nan 0.000 0.562 77 T N -1.600 112.955 114.554 0.003 0.000 3.014 77 T HA 0.348 4.697 4.350 -0.001 0.000 0.263 77 T C 1.024 175.631 174.700 -0.154 0.000 1.078 77 T CA 1.022 62.976 62.100 -0.243 0.000 1.135 77 T CB -0.531 68.144 68.868 -0.321 0.000 0.895 77 T HN 0.953 nan 8.240 nan 0.000 0.480 78 G N 1.632 110.317 108.800 -0.191 0.000 2.434 78 G HA2 0.544 4.504 3.960 -0.001 0.000 0.330 78 G HA3 0.544 4.504 3.960 -0.001 0.000 0.330 78 G C -0.453 174.477 174.900 0.051 0.000 1.155 78 G CA -1.172 43.801 45.100 -0.212 0.000 0.917 78 G HN 0.674 nan 8.290 nan 0.000 0.493 79 K N -0.027 120.496 120.400 0.204 0.000 2.230 79 K HA 0.559 4.879 4.320 -0.001 0.000 0.253 79 K C 0.398 177.168 176.600 0.283 0.000 1.008 79 K CA -0.172 56.241 56.287 0.210 0.000 0.910 79 K CB 0.614 33.200 32.500 0.142 0.000 0.994 79 K HN 0.469 nan 8.250 nan 0.000 0.495 80 A N 1.778 124.695 122.820 0.161 0.000 2.498 80 A HA 0.189 4.509 4.320 -0.001 0.000 0.239 80 A C 0.257 177.887 177.584 0.077 0.000 1.068 80 A CA -0.297 51.813 52.037 0.122 0.000 0.766 80 A CB -0.313 18.721 19.000 0.058 0.000 1.003 80 A HN 0.717 nan 8.150 nan 0.000 0.497 81 L N 2.706 123.963 121.223 0.056 0.000 3.255 81 L HA 0.155 4.494 4.340 -0.001 0.000 0.293 81 L C 0.648 177.504 176.870 -0.023 0.000 1.302 81 L CA -0.303 54.528 54.840 -0.014 0.000 0.977 81 L CB -0.099 41.923 42.059 -0.062 0.000 1.390 81 L HN 0.894 nan 8.230 nan 0.000 0.588 82 T N -3.636 110.911 114.554 -0.013 0.000 2.856 82 T HA 0.161 4.511 4.350 -0.001 0.000 0.306 82 T C -1.671 173.006 174.700 -0.038 0.000 1.062 82 T CA -1.280 60.804 62.100 -0.027 0.000 1.083 82 T CB 0.836 69.698 68.868 -0.011 0.000 0.984 82 T HN -0.094 nan 8.240 nan 0.000 0.542 83 P HA -0.159 nan 4.420 nan 0.000 0.216 83 P C 1.485 178.767 177.300 -0.029 0.000 1.150 83 P CA 1.314 64.389 63.100 -0.041 0.000 0.843 83 P CB -0.067 31.605 31.700 -0.046 0.000 0.787 84 D N 0.112 120.497 120.400 -0.025 0.000 2.104 84 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 84 D C 1.931 178.214 176.300 -0.029 0.000 0.994 84 D CA 1.372 55.358 54.000 -0.023 0.000 0.830 84 D CB -1.140 39.649 40.800 -0.018 0.000 0.959 84 D HN 0.209 nan 8.370 nan 0.000 0.452 85 L N 0.724 121.928 121.223 -0.033 0.000 2.044 85 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 85 L C 3.027 179.863 176.870 -0.057 0.000 1.075 85 L CA 1.766 56.578 54.840 -0.046 0.000 0.747 85 L CB -1.027 41.006 42.059 -0.043 0.000 0.903 85 L HN 0.226 nan 8.230 nan 0.000 0.435 86 T N -2.474 112.054 114.554 -0.043 0.000 2.821 86 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 86 T C 1.993 176.687 174.700 -0.009 0.000 1.046 86 T CA 0.808 62.890 62.100 -0.029 0.000 1.139 86 T CB -0.280 68.579 68.868 -0.015 0.000 0.871 86 T HN 0.230 nan 8.240 nan 0.000 0.454 87 R N 1.064 121.559 120.500 -0.008 0.000 2.148 87 R HA -0.002 4.337 4.340 -0.001 0.000 0.227 87 R C 2.091 178.387 176.300 -0.006 0.000 1.103 87 R CA 1.391 57.495 56.100 0.006 0.000 0.983 87 R CB -0.235 30.066 30.300 0.001 0.000 0.874 87 R HN 0.413 nan 8.270 nan 0.000 0.451 88 D N 0.575 120.956 120.400 -0.032 0.000 2.149 88 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 88 D C 1.886 178.139 176.300 -0.078 0.000 0.972 88 D CA 0.951 54.922 54.000 -0.049 0.000 0.835 88 D CB -0.024 40.739 40.800 -0.062 0.000 0.966 88 D HN 0.161 nan 8.370 nan 0.000 0.476 89 L N -0.062 121.092 121.223 -0.114 0.000 2.056 89 L HA 0.079 4.419 4.340 -0.001 0.000 0.207 89 L C 1.293 178.144 176.870 -0.031 0.000 1.078 89 L CA 0.869 55.589 54.840 -0.201 0.000 0.749 89 L CB -0.695 41.201 42.059 -0.271 0.000 0.901 89 L HN 0.149 nan 8.230 nan 0.000 0.433 90 G N -1.669 107.158 108.800 0.044 0.000 2.690 90 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.686 90 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.686 90 G C -0.103 174.908 174.900 0.185 0.000 1.277 90 G CA -0.111 45.060 45.100 0.118 0.000 0.799 90 G HN 0.073 nan 8.290 nan 0.000 0.613 91 F N 0.875 120.869 119.950 0.074 0.000 2.095 91 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 91 F C 2.335 178.192 175.800 0.095 0.000 1.104 91 F CA 2.743 60.790 58.000 0.078 0.000 1.232 91 F CB -0.041 38.991 39.000 0.054 0.000 0.987 91 F HN 0.518 nan 8.300 nan 0.000 0.475 92 D N -0.650 119.850 120.400 0.166 0.000 2.116 92 D HA -0.280 4.360 4.640 -0.001 0.000 0.193 92 D C 2.010 178.312 176.300 0.003 0.000 0.998 92 D CA 1.936 55.974 54.000 0.063 0.000 0.836 92 D CB -1.019 39.870 40.800 0.148 0.000 0.951 92 D HN 0.478 nan 8.370 nan 0.000 0.449 93 Y N 1.312 121.600 120.300 -0.020 0.000 2.128 93 Y HA -0.197 4.353 4.550 -0.001 0.000 0.284 93 Y C 2.264 178.159 175.900 -0.009 0.000 1.154 93 Y CA 1.442 59.546 58.100 0.008 0.000 1.149 93 Y CB -0.385 38.082 38.460 0.011 0.000 0.976 93 Y HN -0.077 nan 8.280 nan 0.000 0.505 94 L N 0.144 121.402 121.223 0.057 0.000 2.012 94 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 94 L C 2.724 179.492 176.870 -0.171 0.000 1.073 94 L CA 1.974 56.786 54.840 -0.048 0.000 0.748 94 L CB -0.843 41.195 42.059 -0.035 0.000 0.891 94 L HN 0.332 nan 8.230 nan 0.000 0.431 95 Q N -0.086 119.492 119.800 -0.370 0.000 2.061 95 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 95 Q C 2.315 178.193 176.000 -0.203 0.000 0.984 95 Q CA 2.213 57.790 55.803 -0.377 0.000 0.846 95 Q CB 0.054 28.430 28.738 -0.605 0.000 0.902 95 Q HN 0.454 nan 8.270 nan 0.000 0.421 96 S N 0.240 115.832 115.700 -0.181 0.000 2.348 96 S HA -0.145 4.324 4.470 -0.001 0.000 0.221 96 S C 1.472 176.020 174.600 -0.086 0.000 1.033 96 S CA 1.238 59.348 58.200 -0.151 0.000 1.010 96 S CB -0.545 62.592 63.200 -0.106 0.000 0.891 96 S HN 0.446 nan 8.310 nan 0.000 0.442 97 F N 2.073 121.868 119.950 -0.259 0.000 2.095 97 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 97 F C 1.924 177.694 175.800 -0.050 0.000 1.104 97 F CA 1.345 59.229 58.000 -0.194 0.000 1.232 97 F CB -0.308 38.417 39.000 -0.459 0.000 0.987 97 F HN 0.119 nan 8.300 nan 0.000 0.475 98 I N -0.917 119.756 120.570 0.170 0.000 2.493 98 I HA -0.260 3.909 4.170 -0.001 0.000 0.254 98 I C 2.060 178.204 176.117 0.046 0.000 1.160 98 I CA 1.322 62.712 61.300 0.150 0.000 1.445 98 I CB -0.779 37.286 38.000 0.108 0.000 1.086 98 I HN 0.112 nan 8.210 nan 0.000 0.433 99 T N 0.157 114.668 114.554 -0.071 0.000 2.833 99 T HA -0.192 4.157 4.350 -0.001 0.000 0.269 99 T C 1.688 176.274 174.700 -0.190 0.000 1.054 99 T CA 1.421 63.422 62.100 -0.165 0.000 1.135 99 T CB -0.352 68.352 68.868 -0.273 0.000 0.869 99 T HN 0.260 nan 8.240 nan 0.000 0.466 100 Y N 1.579 121.806 120.300 -0.122 0.000 2.114 100 Y HA 0.146 4.696 4.550 -0.001 0.000 0.282 100 Y C 1.758 177.622 175.900 -0.060 0.000 1.165 100 Y CA 1.073 59.096 58.100 -0.128 0.000 1.148 100 Y CB -0.481 37.836 38.460 -0.238 0.000 0.972 100 Y HN 0.421 nan 8.280 nan 0.000 0.504 101 G N -0.748 108.140 108.800 0.147 0.000 2.535 101 G HA2 0.204 4.164 3.960 -0.001 0.000 0.662 101 G HA3 0.204 4.164 3.960 -0.001 0.000 0.662 101 G C -0.832 174.173 174.900 0.175 0.000 1.417 101 G CA -0.630 44.539 45.100 0.115 0.000 0.866 101 G HN 0.421 nan 8.290 nan 0.000 0.647 102 S N 1.429 117.174 115.700 0.074 0.000 2.687 102 S HA 0.870 5.339 4.470 -0.001 0.000 0.283 102 S C -2.530 171.983 174.600 -0.146 0.000 1.170 102 S CA -1.559 56.561 58.200 -0.133 0.000 1.008 102 S CB 2.086 65.184 63.200 -0.170 0.000 1.026 102 S HN 0.515 nan 8.310 nan 0.000 0.541 103 P HA 0.241 nan 4.420 nan 0.000 0.265 103 P C -0.448 176.776 177.300 -0.126 0.000 1.193 103 P CA 0.086 63.100 63.100 -0.144 0.000 0.765 103 P CB 0.099 31.705 31.700 -0.155 0.000 0.823 104 A N 3.692 126.448 122.820 -0.107 0.000 2.425 104 A HA 0.500 4.820 4.320 -0.001 0.000 0.242 104 A C 1.141 178.635 177.584 -0.150 0.000 1.077 104 A CA 0.449 52.413 52.037 -0.122 0.000 0.781 104 A CB -0.325 18.607 19.000 -0.113 0.000 1.020 104 A HN 0.594 nan 8.150 nan 0.000 0.494 105 G N 0.495 109.174 108.800 -0.202 0.000 2.504 105 G HA2 0.472 4.432 3.960 -0.001 0.000 0.257 105 G HA3 0.472 4.432 3.960 -0.001 0.000 0.257 105 G C 0.375 175.072 174.900 -0.337 0.000 1.451 105 G CA -0.827 44.102 45.100 -0.285 0.000 1.059 105 G HN 0.608 nan 8.290 nan 0.000 0.550 106 M N 0.938 120.222 119.600 -0.527 0.000 2.226 106 M HA 0.218 4.697 4.480 -0.001 0.000 0.324 106 M C -2.038 173.960 176.300 -0.503 0.000 1.112 106 M CA -1.879 53.184 55.300 -0.396 0.000 1.176 106 M CB 0.291 32.779 32.600 -0.186 0.000 1.430 106 M HN 0.120 nan 8.290 nan 0.000 0.462 107 P HA 0.149 nan 4.420 nan 0.000 0.269 107 P C 0.141 177.163 177.300 -0.464 0.000 1.215 107 P CA 0.206 63.064 63.100 -0.404 0.000 0.780 107 P CB 0.459 31.894 31.700 -0.441 0.000 0.898 108 N N -0.381 118.120 118.700 -0.332 0.000 1.910 108 N HA -0.184 4.555 4.740 -0.001 0.000 0.214 108 N C 0.843 176.403 175.510 0.083 0.000 1.113 108 N CA 2.474 55.425 53.050 -0.166 0.000 3.595 108 N CB -1.599 36.703 38.487 -0.308 0.000 0.733 108 N HN 0.764 nan 8.380 nan 0.000 0.352 109 W N 1.169 122.497 121.300 0.047 0.000 2.835 109 W HA 0.552 5.212 4.660 -0.001 0.000 0.278 109 W C 0.639 177.204 176.519 0.077 0.000 1.075 109 W CA 0.470 57.873 57.345 0.097 0.000 1.439 109 W CB -0.559 29.012 29.460 0.184 0.000 0.927 109 W HN 0.115 nan 8.180 nan 0.000 0.604 110 G N 2.221 110.592 108.800 -0.714 0.000 2.667 110 G HA2 0.252 4.211 3.960 -0.001 0.000 0.250 110 G HA3 0.252 4.211 3.960 -0.001 0.000 0.250 110 G C -0.134 174.602 174.900 -0.273 0.000 1.212 110 G CA 0.140 44.804 45.100 -0.726 0.000 0.874 110 G HN -0.010 nan 8.290 nan 0.000 0.561 111 T N -1.744 112.690 114.554 -0.200 0.000 2.860 111 T HA 0.231 4.580 4.350 -0.001 0.000 0.299 111 T C 1.894 176.525 174.700 -0.115 0.000 1.045 111 T CA 0.458 62.496 62.100 -0.104 0.000 1.071 111 T CB 0.606 69.432 68.868 -0.071 0.000 0.985 111 T HN 0.763 nan 8.240 nan 0.000 0.537 112 S N 1.778 117.432 115.700 -0.076 0.000 2.470 112 S HA 0.253 4.722 4.470 -0.001 0.000 0.225 112 S C 1.747 176.309 174.600 -0.063 0.000 1.006 112 S CA 0.620 58.778 58.200 -0.071 0.000 0.934 112 S CB -0.390 62.780 63.200 -0.049 0.000 0.778 112 S HN 1.789 nan 8.310 nan 0.000 0.517 113 G N 0.751 109.517 108.800 -0.056 0.000 2.136 113 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.242 113 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.242 113 G C -0.368 174.520 174.900 -0.020 0.000 0.989 113 G CA 0.113 45.184 45.100 -0.047 0.000 0.682 113 G HN 0.502 nan 8.290 nan 0.000 0.522 114 E N -0.369 119.820 120.200 -0.018 0.000 2.199 114 E HA 0.748 5.098 4.350 -0.001 0.000 0.269 114 E C 0.127 176.722 176.600 -0.007 0.000 0.899 114 E CA -0.515 55.879 56.400 -0.010 0.000 0.772 114 E CB 2.043 31.733 29.700 -0.016 0.000 1.155 114 E HN 0.331 nan 8.360 nan 0.000 0.408 115 L N 0.993 122.214 121.223 -0.004 0.000 2.354 115 L HA 0.406 4.745 4.340 -0.001 0.000 0.264 115 L C 0.619 177.483 176.870 -0.009 0.000 1.008 115 L CA -0.926 53.912 54.840 -0.004 0.000 0.819 115 L CB 2.026 44.088 42.059 0.005 0.000 1.339 115 L HN 0.544 nan 8.230 nan 0.000 0.420 116 S N 0.617 116.313 115.700 -0.006 0.000 2.634 116 S HA 0.342 4.811 4.470 -0.001 0.000 0.261 116 S C 1.051 175.648 174.600 -0.005 0.000 1.271 116 S CA 0.063 58.259 58.200 -0.007 0.000 0.985 116 S CB 1.448 64.647 63.200 -0.002 0.000 0.968 116 S HN 0.719 nan 8.310 nan 0.000 0.568 117 A N 0.301 123.118 122.820 -0.005 0.000 1.902 117 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 117 A C 2.170 179.766 177.584 0.020 0.000 1.181 117 A CA 1.607 53.644 52.037 0.000 0.000 0.623 117 A CB -1.203 17.797 19.000 0.000 0.000 0.818 117 A HN 0.999 nan 8.150 nan 0.000 0.443 118 E N -0.241 119.972 120.200 0.022 0.000 2.077 118 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 118 E C 2.130 178.752 176.600 0.036 0.000 0.989 118 E CA 1.483 57.904 56.400 0.033 0.000 0.800 118 E CB -0.165 29.550 29.700 0.025 0.000 0.746 118 E HN 0.779 nan 8.360 nan 0.000 0.452 119 Q N -0.058 119.755 119.800 0.021 0.000 2.119 119 Q HA -0.114 4.226 4.340 -0.001 0.000 0.201 119 Q C 2.369 178.383 176.000 0.023 0.000 0.972 119 Q CA 1.404 57.215 55.803 0.014 0.000 0.847 119 Q CB 0.111 28.850 28.738 0.002 0.000 0.903 119 Q HN 0.188 nan 8.270 nan 0.000 0.433 120 V N 1.681 121.607 119.914 0.020 0.000 2.287 120 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 120 V C 1.537 177.650 176.094 0.032 0.000 1.053 120 V CA 2.103 64.411 62.300 0.013 0.000 1.027 120 V CB -0.514 31.299 31.823 -0.016 0.000 0.646 120 V HN 0.341 nan 8.190 nan 0.000 0.447 121 D N -0.056 120.391 120.400 0.078 0.000 2.117 121 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 121 D C 2.168 178.595 176.300 0.211 0.000 0.987 121 D CA 1.120 55.236 54.000 0.194 0.000 0.829 121 D CB -0.331 40.611 40.800 0.237 0.000 0.961 121 D HN 0.329 nan 8.370 nan 0.000 0.460 122 L N 0.022 121.323 121.223 0.129 0.000 2.012 122 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 122 L C 2.416 179.360 176.870 0.125 0.000 1.073 122 L CA 0.811 55.718 54.840 0.112 0.000 0.748 122 L CB -0.352 41.734 42.059 0.044 0.000 0.891 122 L HN 0.075 nan 8.230 nan 0.000 0.431 123 M N -0.441 119.209 119.600 0.083 0.000 2.086 123 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 123 M C 2.592 178.992 176.300 0.166 0.000 1.067 123 M CA 2.097 57.455 55.300 0.097 0.000 1.116 123 M CB -1.576 31.068 32.600 0.074 0.000 1.348 123 M HN 0.284 nan 8.290 nan 0.000 0.407 124 A N 0.702 123.591 122.820 0.115 0.000 1.902 124 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 124 A C 2.103 179.837 177.584 0.250 0.000 1.181 124 A CA 1.851 53.933 52.037 0.075 0.000 0.623 124 A CB -0.793 18.049 19.000 -0.264 0.000 0.818 124 A HN 0.526 nan 8.150 nan 0.000 0.443 125 N N -1.484 117.433 118.700 0.361 0.000 2.142 125 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 125 N C 1.633 177.288 175.510 0.241 0.000 1.023 125 N CA 1.691 54.929 53.050 0.314 0.000 0.852 125 N CB -0.589 38.053 38.487 0.259 0.000 0.998 125 N HN 0.687 nan 8.380 nan 0.000 0.424 126 Y N 1.866 122.224 120.300 0.096 0.000 2.165 126 Y HA -0.095 4.454 4.550 -0.001 0.000 0.286 126 Y C 2.163 178.073 175.900 0.016 0.000 1.155 126 Y CA 1.354 59.477 58.100 0.037 0.000 1.164 126 Y CB -0.366 38.033 38.460 -0.101 0.000 0.978 126 Y HN -0.024 nan 8.280 nan 0.000 0.513 127 L N -0.225 121.066 121.223 0.113 0.000 2.362 127 L HA -0.180 4.160 4.340 -0.001 0.000 0.219 127 L C 1.905 178.753 176.870 -0.036 0.000 1.134 127 L CA 0.735 55.569 54.840 -0.009 0.000 0.807 127 L CB -0.340 41.755 42.059 0.061 0.000 0.927 127 L HN 0.331 nan 8.230 nan 0.000 0.447 128 L N -0.762 120.475 121.223 0.023 0.000 2.509 128 L HA 0.089 4.428 4.340 -0.001 0.000 0.222 128 L C 0.696 177.556 176.870 -0.016 0.000 1.123 128 L CA -0.004 54.852 54.840 0.026 0.000 0.856 128 L CB 0.102 42.215 42.059 0.092 0.000 0.985 128 L HN 0.161 nan 8.230 nan 0.000 0.456 129 L N -0.849 120.343 121.223 -0.052 0.000 2.387 129 L HA 0.265 4.604 4.340 -0.001 0.000 0.266 129 L C -0.159 176.638 176.870 -0.123 0.000 1.059 129 L CA -0.713 54.085 54.840 -0.070 0.000 0.801 129 L CB 0.887 42.932 42.059 -0.023 0.000 1.223 129 L HN -0.067 nan 8.230 nan 0.000 0.456 130 D N 2.631 122.967 120.400 -0.107 0.000 2.316 130 D HA 0.210 4.849 4.640 -0.001 0.000 0.245 130 D C -2.157 174.082 176.300 -0.101 0.000 1.171 130 D CA -0.860 53.082 54.000 -0.097 0.000 0.856 130 D CB 1.051 41.809 40.800 -0.070 0.000 1.090 130 D HN 0.238 nan 8.370 nan 0.000 0.476 131 P HA 0.225 nan 4.420 nan 0.000 0.279 131 P C -0.805 176.499 177.300 0.007 0.000 1.239 131 P CA -0.514 62.558 63.100 -0.047 0.000 0.789 131 P CB 1.174 32.821 31.700 -0.088 0.000 0.933 132 A N 2.735 125.584 122.820 0.049 0.000 2.286 132 A HA 0.613 4.933 4.320 -0.001 0.000 0.286 132 A C 0.283 177.922 177.584 0.091 0.000 1.097 132 A CA -0.517 51.557 52.037 0.061 0.000 0.821 132 A CB 0.192 19.228 19.000 0.060 0.000 1.076 132 A HN 0.633 nan 8.150 nan 0.000 0.490 133 A N 2.349 125.233 122.820 0.106 0.000 2.363 133 A HA 0.614 4.933 4.320 -0.001 0.000 0.270 133 A C -2.204 175.464 177.584 0.141 0.000 1.121 133 A CA -1.252 50.861 52.037 0.126 0.000 0.800 133 A CB -0.660 18.484 19.000 0.241 0.000 1.052 133 A HN 0.647 nan 8.150 nan 0.000 0.493 134 P HA 0.266 nan 4.420 nan 0.000 0.269 134 P C -2.527 174.991 177.300 0.363 0.000 1.217 134 P CA -0.848 62.300 63.100 0.081 0.000 0.783 134 P CB -0.439 31.065 31.700 -0.326 0.000 0.898 135 P HA 0.031 nan 4.420 nan 0.000 0.266 135 P C 0.078 177.663 177.300 0.476 0.000 1.195 135 P CA 0.406 63.713 63.100 0.346 0.000 0.768 135 P CB 0.351 32.211 31.700 0.267 0.000 0.838 136 E N 1.168 121.551 120.200 0.304 0.000 2.376 136 E HA 0.280 4.629 4.350 -0.001 0.000 0.254 136 E C -0.756 175.977 176.600 0.221 0.000 1.213 136 E CA 0.040 56.561 56.400 0.201 0.000 0.945 136 E CB 0.356 30.108 29.700 0.087 0.000 1.057 136 E HN 0.338 nan 8.360 nan 0.000 0.479 137 F N 0.185 120.125 119.950 -0.017 0.000 2.949 137 F HA 0.374 4.900 4.527 -0.001 0.000 0.376 137 F C 0.175 175.945 175.800 -0.050 0.000 1.205 137 F CA -0.323 57.671 58.000 -0.011 0.000 1.155 137 F CB 0.745 39.743 39.000 -0.003 0.000 1.495 137 F HN 0.405 nan 8.300 nan 0.000 0.551 138 G N 2.516 111.234 108.800 -0.137 0.000 2.702 138 G HA2 0.278 4.237 3.960 -0.001 0.000 0.254 138 G HA3 0.278 4.237 3.960 -0.001 0.000 0.254 138 G C 0.713 175.539 174.900 -0.123 0.000 1.380 138 G CA -0.514 44.529 45.100 -0.095 0.000 1.042 138 G HN 0.552 nan 8.290 nan 0.000 0.557 139 M N -0.213 119.331 119.600 -0.094 0.000 2.108 139 M HA -0.009 4.470 4.480 -0.001 0.000 0.261 139 M C 2.340 178.585 176.300 -0.091 0.000 1.066 139 M CA 1.961 57.211 55.300 -0.084 0.000 1.107 139 M CB -0.420 32.136 32.600 -0.073 0.000 1.356 139 M HN 0.611 nan 8.290 nan 0.000 0.406 140 K N -0.516 119.821 120.400 -0.105 0.000 2.032 140 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 140 K C 1.654 178.166 176.600 -0.146 0.000 1.048 140 K CA 2.062 58.292 56.287 -0.095 0.000 0.927 140 K CB -0.103 32.344 32.500 -0.087 0.000 0.712 140 K HN 0.323 nan 8.250 nan 0.000 0.441 141 E N 0.462 120.481 120.200 -0.303 0.000 2.072 141 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 141 E C 1.995 178.395 176.600 -0.333 0.000 0.985 141 E CA 1.536 57.616 56.400 -0.533 0.000 0.801 141 E CB -0.102 28.838 29.700 -1.266 0.000 0.750 141 E HN 0.348 nan 8.360 nan 0.000 0.452 142 M N -0.071 119.429 119.600 -0.166 0.000 2.086 142 M HA -0.129 4.351 4.480 -0.001 0.000 0.261 142 M C 2.205 178.579 176.300 0.123 0.000 1.067 142 M CA 1.503 56.877 55.300 0.123 0.000 1.116 142 M CB -0.236 32.420 32.600 0.093 0.000 1.348 142 M HN -0.015 nan 8.290 nan 0.000 0.407 143 R N 0.188 120.732 120.500 0.074 0.000 2.120 143 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 143 R C 1.936 178.358 176.300 0.204 0.000 1.123 143 R CA 1.230 57.444 56.100 0.190 0.000 0.975 143 R CB -0.284 30.097 30.300 0.136 0.000 0.866 143 R HN 0.513 nan 8.270 nan 0.000 0.446 144 E N 0.093 120.353 120.200 0.099 0.000 2.150 144 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 144 E C 1.866 178.534 176.600 0.113 0.000 0.985 144 E CA 1.554 58.000 56.400 0.077 0.000 0.814 144 E CB 0.071 29.784 29.700 0.021 0.000 0.752 144 E HN 0.316 nan 8.360 nan 0.000 0.466 145 S N -0.212 115.588 115.700 0.167 0.000 2.528 145 S HA -0.070 4.399 4.470 -0.001 0.000 0.219 145 S C 0.308 175.043 174.600 0.224 0.000 0.985 145 S CA -0.542 57.774 58.200 0.193 0.000 0.914 145 S CB -0.192 63.164 63.200 0.259 0.000 0.776 145 S HN 0.314 nan 8.310 nan 0.000 0.526 146 W N 3.758 125.072 121.300 0.024 0.000 2.419 146 W HA 0.490 5.149 4.660 -0.001 0.000 0.312 146 W C -0.680 175.807 176.519 -0.053 0.000 1.323 146 W CA -1.163 56.178 57.345 -0.006 0.000 1.293 146 W CB 0.087 29.545 29.460 -0.004 0.000 1.324 146 W HN 0.012 nan 8.180 nan 0.000 0.512 147 K N 5.217 125.459 120.400 -0.263 0.000 2.471 147 K HA 0.460 4.779 4.320 -0.001 0.000 0.252 147 K C -1.399 174.797 176.600 -0.672 0.000 0.938 147 K CA -1.056 54.906 56.287 -0.542 0.000 0.796 147 K CB 2.321 34.549 32.500 -0.453 0.000 1.161 147 K HN 0.095 nan 8.250 nan 0.000 0.425 148 V N 4.889 124.379 119.914 -0.707 0.000 2.294 148 V HA 0.091 4.211 4.120 -0.001 0.000 0.272 148 V C 0.868 176.747 176.094 -0.359 0.000 1.027 148 V CA -0.545 61.484 62.300 -0.452 0.000 0.823 148 V CB 0.360 31.960 31.823 -0.371 0.000 1.030 148 V HN 0.829 nan 8.190 nan 0.000 0.457 149 H N 3.014 122.031 119.070 -0.088 0.000 2.363 149 H HA 0.081 4.637 4.556 -0.001 0.000 0.301 149 H C 0.428 175.728 175.328 -0.047 0.000 1.074 149 H CA 1.194 57.206 56.048 -0.060 0.000 1.354 149 H CB 0.589 30.331 29.762 -0.034 0.000 1.397 149 H HN 0.405 nan 8.280 nan 0.000 0.516 150 V N 1.494 121.450 119.914 0.070 0.000 2.380 150 V HA 0.436 4.556 4.120 -0.001 0.000 0.286 150 V C 0.192 176.291 176.094 0.008 0.000 1.015 150 V CA -0.982 61.340 62.300 0.036 0.000 0.834 150 V CB 1.112 32.965 31.823 0.051 0.000 1.009 150 V HN 0.343 nan 8.190 nan 0.000 0.428 151 A N 6.595 129.408 122.820 -0.012 0.000 2.520 151 A HA 0.402 4.721 4.320 -0.001 0.000 0.235 151 A C -1.117 176.474 177.584 0.012 0.000 1.065 151 A CA -0.529 51.500 52.037 -0.013 0.000 0.764 151 A CB -0.022 18.965 19.000 -0.021 0.000 1.002 151 A HN 0.664 nan 8.150 nan 0.000 0.502 152 P HA -0.231 nan 4.420 nan 0.000 0.216 152 P C 1.189 178.513 177.300 0.040 0.000 1.154 152 P CA 1.810 64.930 63.100 0.033 0.000 0.865 152 P CB 0.069 31.781 31.700 0.021 0.000 0.789 153 E N -0.843 119.373 120.200 0.027 0.000 2.409 153 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 153 E C 0.615 177.232 176.600 0.028 0.000 1.024 153 E CA 1.103 57.519 56.400 0.026 0.000 0.861 153 E CB -0.918 28.792 29.700 0.017 0.000 0.788 153 E HN 0.330 nan 8.360 nan 0.000 0.521 154 D N 0.714 121.131 120.400 0.027 0.000 2.369 154 D HA 0.105 4.745 4.640 -0.001 0.000 0.211 154 D C 0.398 176.720 176.300 0.038 0.000 1.077 154 D CA -0.022 53.994 54.000 0.026 0.000 0.842 154 D CB 0.401 41.211 40.800 0.017 0.000 0.947 154 D HN 0.130 nan 8.370 nan 0.000 0.509 155 R N 1.113 121.646 120.500 0.054 0.000 2.583 155 R HA 0.398 4.738 4.340 -0.001 0.000 0.268 155 R C -2.235 174.118 176.300 0.088 0.000 1.101 155 R CA -1.415 54.729 56.100 0.073 0.000 1.180 155 R CB -0.173 30.186 30.300 0.098 0.000 1.128 155 R HN -0.130 nan 8.270 nan 0.000 0.568 156 P HA -0.020 nan 4.420 nan 0.000 0.268 156 P C 0.290 177.718 177.300 0.213 0.000 1.208 156 P CA 0.165 63.345 63.100 0.133 0.000 0.777 156 P CB 0.557 32.347 31.700 0.149 0.000 0.875 157 T N -2.503 112.147 114.554 0.160 0.000 3.069 157 T HA 0.143 4.493 4.350 -0.001 0.000 0.252 157 T C 0.355 175.160 174.700 0.174 0.000 1.053 157 T CA -0.081 62.136 62.100 0.195 0.000 0.964 157 T CB -0.229 68.697 68.868 0.096 0.000 1.005 157 T HN 0.633 nan 8.240 nan 0.000 0.532 158 Q N -0.147 119.638 119.800 -0.024 0.000 2.575 158 Q HA 0.347 4.687 4.340 -0.001 0.000 0.290 158 Q C -1.343 174.228 176.000 -0.716 0.000 0.963 158 Q CA -1.161 54.303 55.803 -0.565 0.000 0.783 158 Q CB 1.089 29.605 28.738 -0.370 0.000 1.467 158 Q HN 0.161 nan 8.270 nan 0.000 0.402 159 Q N 0.608 119.633 119.800 -1.292 0.000 2.247 159 Q HA -0.043 4.296 4.340 -0.001 0.000 0.288 159 Q C -0.219 175.535 176.000 -0.410 0.000 1.079 159 Q CA 0.756 56.011 55.803 -0.913 0.000 0.932 159 Q CB 0.549 28.759 28.738 -0.880 0.000 1.133 159 Q HN 0.726 nan 8.270 nan 0.000 0.377 160 E N 2.526 122.574 120.200 -0.253 0.000 2.476 160 E HA 0.004 4.354 4.350 -0.001 0.000 0.199 160 E C -0.346 176.146 176.600 -0.180 0.000 1.021 160 E CA -0.015 56.279 56.400 -0.176 0.000 0.907 160 E CB 0.377 30.010 29.700 -0.111 0.000 0.974 160 E HN 0.666 nan 8.360 nan 0.000 0.489 161 N N 0.492 119.039 118.700 -0.255 0.000 2.502 161 N HA 0.023 4.763 4.740 -0.001 0.000 0.280 161 N C 0.037 175.468 175.510 -0.132 0.000 1.223 161 N CA -0.537 52.344 53.050 -0.281 0.000 0.966 161 N CB 0.581 38.631 38.487 -0.729 0.000 1.203 161 N HN -0.229 nan 8.380 nan 0.000 0.565 162 D N -2.259 118.169 120.400 0.047 0.000 2.388 162 D HA 0.072 4.712 4.640 -0.001 0.000 0.221 162 D C -0.786 175.677 176.300 0.271 0.000 1.133 162 D CA -0.573 53.500 54.000 0.122 0.000 0.831 162 D CB -0.379 40.487 40.800 0.111 0.000 0.962 162 D HN 0.366 nan 8.370 nan 0.000 0.502 163 W N 1.305 122.601 121.300 -0.006 0.000 2.137 163 W HA 0.275 4.934 4.660 -0.001 0.000 0.344 163 W C 0.783 177.308 176.519 0.009 0.000 1.286 163 W CA -0.954 56.397 57.345 0.011 0.000 1.240 163 W CB 0.058 29.538 29.460 0.032 0.000 1.141 163 W HN -0.097 nan 8.180 nan 0.000 0.579 164 D N 2.741 123.282 120.400 0.233 0.000 2.494 164 D HA 0.103 4.743 4.640 -0.001 0.000 0.217 164 D C 1.151 177.561 176.300 0.182 0.000 1.153 164 D CA 0.085 54.174 54.000 0.147 0.000 0.954 164 D CB 0.170 41.017 40.800 0.079 0.000 1.034 164 D HN 0.314 nan 8.370 nan 0.000 0.518 165 L N 2.143 123.495 121.223 0.215 0.000 2.079 165 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 165 L C 2.054 179.029 176.870 0.175 0.000 1.081 165 L CA 1.057 56.038 54.840 0.234 0.000 0.752 165 L CB -0.186 42.015 42.059 0.236 0.000 0.896 165 L HN 0.388 nan 8.230 nan 0.000 0.433 166 E N -0.235 120.059 120.200 0.158 0.000 2.268 166 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 166 E C 1.191 177.851 176.600 0.099 0.000 0.995 166 E CA 0.815 57.316 56.400 0.168 0.000 0.836 166 E CB -0.079 29.745 29.700 0.207 0.000 0.763 166 E HN 0.337 nan 8.360 nan 0.000 0.491 167 N N 0.272 119.013 118.700 0.068 0.000 2.230 167 N HA 0.035 4.775 4.740 -0.001 0.000 0.202 167 N C -0.465 175.082 175.510 0.062 0.000 1.119 167 N CA -0.147 52.926 53.050 0.040 0.000 0.851 167 N CB 0.321 38.846 38.487 0.064 0.000 0.990 167 N HN -0.015 nan 8.380 nan 0.000 0.497 168 L N 0.664 121.924 121.223 0.062 0.000 2.417 168 L HA 0.383 4.722 4.340 -0.001 0.000 0.268 168 L C -0.911 175.957 176.870 -0.005 0.000 1.158 168 L CA 0.107 55.012 54.840 0.108 0.000 0.819 168 L CB 0.196 42.352 42.059 0.160 0.000 1.112 168 L HN -0.084 nan 8.230 nan 0.000 0.458 169 F N 2.595 122.472 119.950 -0.121 0.000 2.458 169 F HA 0.405 4.931 4.527 -0.001 0.000 0.336 169 F C 0.353 176.130 175.800 -0.038 0.000 1.114 169 F CA -0.421 57.462 58.000 -0.196 0.000 0.987 169 F CB 1.863 40.535 39.000 -0.546 0.000 1.130 169 F HN 0.394 nan 8.300 nan 0.000 0.458 170 S N 3.328 119.125 115.700 0.161 0.000 2.420 170 S HA 0.677 5.147 4.470 -0.001 0.000 0.313 170 S C -1.064 173.649 174.600 0.188 0.000 1.079 170 S CA -0.470 57.840 58.200 0.182 0.000 1.104 170 S CB 0.194 63.507 63.200 0.188 0.000 0.969 170 S HN 0.366 nan 8.310 nan 0.000 0.471 171 V N 5.429 125.434 119.914 0.152 0.000 2.384 171 V HA 0.369 4.488 4.120 -0.001 0.000 0.287 171 V C 0.436 176.579 176.094 0.081 0.000 1.020 171 V CA -0.810 61.553 62.300 0.105 0.000 0.850 171 V CB 1.665 33.560 31.823 0.121 0.000 0.987 171 V HN 0.856 nan 8.190 nan 0.000 0.436 172 T N 6.830 121.413 114.554 0.049 0.000 2.853 172 T HA 0.277 4.626 4.350 -0.001 0.000 0.298 172 T C 0.262 174.956 174.700 -0.009 0.000 0.978 172 T CA 0.226 62.336 62.100 0.016 0.000 1.152 172 T CB -0.042 68.807 68.868 -0.032 0.000 0.914 172 T HN 0.405 nan 8.240 nan 0.000 0.539 173 L N 4.743 125.973 121.223 0.011 0.000 2.475 173 L HA 0.345 4.685 4.340 -0.001 0.000 0.253 173 L C 1.919 178.790 176.870 0.002 0.000 1.137 173 L CA -0.582 54.268 54.840 0.016 0.000 1.058 173 L CB 0.022 42.102 42.059 0.035 0.000 1.382 173 L HN 0.687 nan 8.230 nan 0.000 0.416 174 R N 1.114 121.595 120.500 -0.032 0.000 2.196 174 R HA -0.253 4.087 4.340 -0.001 0.000 0.234 174 R C 1.046 177.324 176.300 -0.037 0.000 1.113 174 R CA 2.752 58.815 56.100 -0.061 0.000 0.899 174 R CB 0.104 30.337 30.300 -0.111 0.000 0.863 174 R HN 0.547 nan 8.270 nan 0.000 0.430 175 D N -0.665 119.743 120.400 0.012 0.000 2.264 175 D HA -0.057 4.582 4.640 -0.001 0.000 0.208 175 D C 1.349 177.647 176.300 -0.004 0.000 0.966 175 D CA 1.218 55.226 54.000 0.013 0.000 0.864 175 D CB -0.025 40.825 40.800 0.083 0.000 0.933 175 D HN 0.463 nan 8.370 nan 0.000 0.499 176 A N -0.140 122.683 122.820 0.004 0.000 2.169 176 A HA 0.395 4.714 4.320 -0.001 0.000 0.212 176 A C 1.778 179.349 177.584 -0.022 0.000 1.153 176 A CA 0.864 52.898 52.037 -0.005 0.000 0.756 176 A CB -0.341 18.668 19.000 0.015 0.000 0.813 176 A HN 0.218 nan 8.150 nan 0.000 0.471 177 G N -0.736 108.053 108.800 -0.020 0.000 2.246 177 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.273 177 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.273 177 G C -0.147 174.762 174.900 0.015 0.000 1.055 177 G CA 0.600 45.695 45.100 -0.007 0.000 0.851 177 G HN 0.677 nan 8.290 nan 0.000 0.500 178 Q N -1.246 118.567 119.800 0.020 0.000 2.528 178 Q HA 0.806 5.145 4.340 -0.001 0.000 0.289 178 Q C 0.287 176.313 176.000 0.044 0.000 1.091 178 Q CA -0.972 54.852 55.803 0.034 0.000 0.797 178 Q CB 2.279 31.037 28.738 0.032 0.000 1.466 178 Q HN 0.724 nan 8.270 nan 0.000 0.436 179 I N -2.506 118.099 120.570 0.058 0.000 2.785 179 I HA 0.940 5.110 4.170 -0.001 0.000 0.302 179 I C -1.230 174.937 176.117 0.084 0.000 1.069 179 I CA -1.238 60.106 61.300 0.074 0.000 1.045 179 I CB 2.207 40.260 38.000 0.089 0.000 1.236 179 I HN 0.554 nan 8.210 nan 0.000 0.429 180 A N 6.101 128.978 122.820 0.095 0.000 2.304 180 A HA 0.726 5.045 4.320 -0.001 0.000 0.314 180 A C -0.677 176.979 177.584 0.121 0.000 1.187 180 A CA -0.605 51.491 52.037 0.099 0.000 0.810 180 A CB 0.847 19.903 19.000 0.093 0.000 1.183 180 A HN 0.749 nan 8.150 nan 0.000 0.487 181 L N 4.070 125.361 121.223 0.114 0.000 2.283 181 L HA 0.400 4.740 4.340 -0.001 0.000 0.287 181 L C -0.624 176.267 176.870 0.036 0.000 1.073 181 L CA 0.155 55.063 54.840 0.114 0.000 0.822 181 L CB 0.202 42.367 42.059 0.177 0.000 1.186 181 L HN 0.552 nan 8.230 nan 0.000 0.436 182 I N 2.378 123.013 120.570 0.107 0.000 2.433 182 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 182 I C 0.110 176.312 176.117 0.142 0.000 1.001 182 I CA -0.677 60.701 61.300 0.131 0.000 1.119 182 I CB 2.134 40.312 38.000 0.297 0.000 1.289 182 I HN 0.515 nan 8.210 nan 0.000 0.438 183 D N 4.721 125.133 120.400 0.019 0.000 2.450 183 D HA 0.008 4.647 4.640 -0.001 0.000 0.247 183 D C 1.152 177.532 176.300 0.133 0.000 1.162 183 D CA 0.307 54.302 54.000 -0.009 0.000 0.879 183 D CB 1.835 42.543 40.800 -0.154 0.000 1.163 183 D HN 0.822 nan 8.370 nan 0.000 0.472 184 G N 2.861 111.788 108.800 0.210 0.000 2.534 184 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.217 184 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.217 184 G C 1.099 176.056 174.900 0.094 0.000 1.128 184 G CA 0.861 46.178 45.100 0.361 0.000 0.784 184 G HN 0.568 nan 8.290 nan 0.000 0.542 185 A N 0.157 122.874 122.820 -0.172 0.000 1.984 185 A HA 0.220 4.540 4.320 -0.001 0.000 0.203 185 A C 2.419 179.515 177.584 -0.813 0.000 1.292 185 A CA 1.762 53.572 52.037 -0.379 0.000 0.782 185 A CB -0.291 18.602 19.000 -0.177 0.000 0.924 185 A HN 0.374 nan 8.150 nan 0.000 0.475 186 T N -5.489 108.697 114.554 -0.613 0.000 3.057 186 T HA 0.101 4.451 4.350 -0.001 0.000 0.254 186 T C 0.591 174.942 174.700 -0.582 0.000 1.094 186 T CA 0.936 62.704 62.100 -0.554 0.000 1.088 186 T CB -0.527 68.183 68.868 -0.264 0.000 0.934 186 T HN 0.728 nan 8.240 nan 0.000 0.497 187 Y N 0.245 120.460 120.300 -0.142 0.000 4.668 187 Y HA -0.190 4.360 4.550 -0.001 0.000 0.234 187 Y C 0.305 176.151 175.900 -0.090 0.000 1.056 187 Y CA 0.045 58.044 58.100 -0.168 0.000 2.025 187 Y CB -2.817 35.364 38.460 -0.464 0.000 1.613 187 Y HN 0.578 nan 8.280 nan 0.000 0.653 188 E N 1.420 121.601 120.200 -0.031 0.000 2.316 188 E HA 0.363 4.712 4.350 -0.001 0.000 0.275 188 E C 0.057 176.636 176.600 -0.035 0.000 1.029 188 E CA -0.444 55.934 56.400 -0.037 0.000 0.871 188 E CB 0.439 30.080 29.700 -0.098 0.000 1.022 188 E HN 0.357 nan 8.360 nan 0.000 0.418 189 I N 6.537 127.103 120.570 -0.006 0.000 2.471 189 I HA -0.062 4.108 4.170 -0.001 0.000 0.294 189 I C 1.354 177.433 176.117 -0.064 0.000 1.123 189 I CA -0.192 61.104 61.300 -0.006 0.000 1.336 189 I CB 0.338 38.353 38.000 0.026 0.000 1.430 189 I HN 0.463 nan 8.210 nan 0.000 0.533 190 K N 2.914 123.215 120.400 -0.165 0.000 2.097 190 K HA 0.020 4.340 4.320 -0.001 0.000 0.205 190 K C 0.718 177.288 176.600 -0.051 0.000 1.050 190 K CA 0.710 56.824 56.287 -0.288 0.000 0.938 190 K CB 0.036 31.997 32.500 -0.897 0.000 0.718 190 K HN 0.565 nan 8.250 nan 0.000 0.442 191 S N -0.745 114.970 115.700 0.024 0.000 2.543 191 S HA 0.372 4.842 4.470 -0.001 0.000 0.274 191 S C -1.759 172.898 174.600 0.095 0.000 1.149 191 S CA -0.799 57.470 58.200 0.116 0.000 0.866 191 S CB 1.599 64.947 63.200 0.248 0.000 1.111 191 S HN -0.174 nan 8.310 nan 0.000 0.457 192 V N 4.816 124.780 119.914 0.084 0.000 2.350 192 V HA 0.511 4.631 4.120 -0.001 0.000 0.285 192 V C -0.528 175.607 176.094 0.069 0.000 1.014 192 V CA -0.484 61.859 62.300 0.072 0.000 0.831 192 V CB 1.024 32.880 31.823 0.055 0.000 1.000 192 V HN 0.760 nan 8.190 nan 0.000 0.433 193 L N 3.907 125.173 121.223 0.072 0.000 2.322 193 L HA 0.608 4.947 4.340 -0.001 0.000 0.279 193 L C -0.506 176.391 176.870 0.046 0.000 1.036 193 L CA -0.620 54.256 54.840 0.060 0.000 0.807 193 L CB 1.894 43.995 42.059 0.069 0.000 1.226 193 L HN 0.533 nan 8.230 nan 0.000 0.433 194 D N -0.249 120.171 120.400 0.033 0.000 2.177 194 D HA 0.332 4.971 4.640 -0.001 0.000 0.247 194 D C 0.707 177.026 176.300 0.033 0.000 1.063 194 D CA -0.097 53.919 54.000 0.028 0.000 0.867 194 D CB 1.875 42.685 40.800 0.017 0.000 1.168 194 D HN 0.654 nan 8.370 nan 0.000 0.445 195 T N -1.259 113.321 114.554 0.043 0.000 2.975 195 T HA 0.460 4.809 4.350 -0.001 0.000 0.261 195 T C 1.251 176.004 174.700 0.089 0.000 0.984 195 T CA 0.530 62.667 62.100 0.063 0.000 0.911 195 T CB 0.480 69.389 68.868 0.069 0.000 1.127 195 T HN 0.559 nan 8.240 nan 0.000 0.514 196 G N 1.190 110.028 108.800 0.064 0.000 4.013 196 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.255 196 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.255 196 G C -0.549 174.346 174.900 -0.008 0.000 1.765 196 G CA -0.307 44.829 45.100 0.060 0.000 1.396 196 G HN 0.487 nan 8.290 nan 0.000 0.605 197 Y N 2.107 122.413 120.300 0.010 0.000 2.354 197 Y HA 0.663 5.213 4.550 -0.001 0.000 0.322 197 Y C 1.191 177.081 175.900 -0.016 0.000 1.253 197 Y CA 0.063 58.160 58.100 -0.004 0.000 1.272 197 Y CB 1.151 39.607 38.460 -0.007 0.000 1.255 197 Y HN 0.880 nan 8.280 nan 0.000 0.500 198 A N 1.627 124.510 122.820 0.105 0.000 2.584 198 A HA 0.239 4.559 4.320 -0.001 0.000 0.239 198 A C -0.336 177.274 177.584 0.043 0.000 1.043 198 A CA -0.204 51.846 52.037 0.021 0.000 0.756 198 A CB -0.592 18.368 19.000 -0.066 0.000 0.963 198 A HN 0.518 nan 8.150 nan 0.000 0.511 199 V N 3.198 123.129 119.914 0.027 0.000 2.546 199 V HA 0.154 4.274 4.120 -0.001 0.000 0.284 199 V C 1.190 177.306 176.094 0.036 0.000 1.050 199 V CA 0.177 62.502 62.300 0.042 0.000 0.981 199 V CB 1.139 32.988 31.823 0.043 0.000 0.990 199 V HN 1.124 nan 8.190 nan 0.000 0.474 200 H N 4.185 123.243 119.070 -0.019 0.000 2.388 200 H HA 0.412 4.968 4.556 -0.001 0.000 0.304 200 H C 0.357 175.716 175.328 0.052 0.000 1.049 200 H CA 1.270 57.318 56.048 -0.001 0.000 1.371 200 H CB 0.487 30.230 29.762 -0.032 0.000 1.436 200 H HN 0.648 nan 8.280 nan 0.000 0.544 201 I N -2.798 117.792 120.570 0.033 0.000 3.006 201 I HA 0.527 4.696 4.170 -0.001 0.000 0.306 201 I C -1.055 174.943 176.117 -0.198 0.000 1.250 201 I CA -1.043 60.183 61.300 -0.122 0.000 0.996 201 I CB 2.735 40.578 38.000 -0.261 0.000 1.261 201 I HN -0.236 nan 8.210 nan 0.000 0.442 202 S N 2.660 118.081 115.700 -0.464 0.000 2.472 202 S HA 0.706 5.176 4.470 -0.001 0.000 0.303 202 S C -0.606 173.744 174.600 -0.418 0.000 1.099 202 S CA -0.827 57.220 58.200 -0.255 0.000 1.077 202 S CB 1.269 64.481 63.200 0.020 0.000 1.031 202 S HN 0.448 nan 8.310 nan 0.000 0.487 203 R N 1.700 122.119 120.500 -0.136 0.000 2.744 203 R HA 0.533 4.873 4.340 -0.001 0.000 0.279 203 R C -1.473 174.889 176.300 0.103 0.000 0.977 203 R CA -0.814 55.238 56.100 -0.080 0.000 0.906 203 R CB 1.312 31.545 30.300 -0.111 0.000 1.197 203 R HN 0.414 nan 8.270 nan 0.000 0.463 204 L N 1.511 122.789 121.223 0.091 0.000 2.334 204 L HA 0.369 4.708 4.340 -0.001 0.000 0.276 204 L C 0.927 177.895 176.870 0.164 0.000 1.014 204 L CA -0.364 54.569 54.840 0.155 0.000 0.815 204 L CB 1.791 43.902 42.059 0.087 0.000 1.268 204 L HN 0.806 nan 8.230 nan 0.000 0.428 205 S N 1.494 117.353 115.700 0.266 0.000 2.580 205 S HA 0.184 4.653 4.470 -0.001 0.000 0.266 205 S C 1.276 175.930 174.600 0.089 0.000 1.354 205 S CA 0.166 58.489 58.200 0.205 0.000 1.008 205 S CB 0.886 64.284 63.200 0.330 0.000 0.898 205 S HN 0.715 nan 8.310 nan 0.000 0.555 206 A N 1.425 124.277 122.820 0.053 0.000 2.070 206 A HA -0.002 4.317 4.320 -0.001 0.000 0.220 206 A C 2.347 179.947 177.584 0.026 0.000 1.159 206 A CA 1.544 53.596 52.037 0.025 0.000 0.656 206 A CB -1.289 17.718 19.000 0.013 0.000 0.800 206 A HN 1.320 nan 8.150 nan 0.000 0.453 207 S N -2.357 113.358 115.700 0.026 0.000 2.501 207 S HA 0.363 4.832 4.470 -0.001 0.000 0.220 207 S C 1.513 176.126 174.600 0.023 0.000 0.997 207 S CA 1.100 59.309 58.200 0.015 0.000 0.919 207 S CB -0.189 62.989 63.200 -0.037 0.000 0.778 207 S HN 1.849 nan 8.310 nan 0.000 0.523 208 G N 1.833 110.642 108.800 0.016 0.000 2.176 208 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.253 208 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.253 208 G C 0.823 175.701 174.900 -0.037 0.000 0.979 208 G CA 0.457 45.578 45.100 0.035 0.000 0.641 208 G HN 0.602 nan 8.290 nan 0.000 0.530 209 R N -0.919 119.439 120.500 -0.237 0.000 2.080 209 R HA 0.210 4.550 4.340 -0.001 0.000 0.222 209 R C 0.252 176.186 176.300 -0.612 0.000 1.107 209 R CA 0.700 56.408 56.100 -0.653 0.000 0.980 209 R CB 0.018 29.491 30.300 -1.378 0.000 0.879 209 R HN 0.349 nan 8.270 nan 0.000 0.439 210 Y N 0.683 120.879 120.300 -0.174 0.000 2.331 210 Y HA 0.318 4.868 4.550 -0.001 0.000 0.338 210 Y C -0.540 175.273 175.900 -0.145 0.000 0.992 210 Y CA -1.231 56.740 58.100 -0.214 0.000 1.121 210 Y CB 1.635 39.946 38.460 -0.248 0.000 1.184 210 Y HN -0.006 nan 8.280 nan 0.000 0.469 211 L N 4.993 126.178 121.223 -0.062 0.000 2.272 211 L HA 0.593 4.932 4.340 -0.001 0.000 0.289 211 L C -1.711 175.047 176.870 -0.187 0.000 1.032 211 L CA -0.536 54.292 54.840 -0.020 0.000 0.810 211 L CB -0.143 41.930 42.059 0.023 0.000 1.205 211 L HN 0.357 nan 8.230 nan 0.000 0.422 212 F N 5.120 125.081 119.950 0.019 0.000 2.436 212 F HA 0.663 5.190 4.527 -0.001 0.000 0.340 212 F C 0.121 175.903 175.800 -0.030 0.000 1.113 212 F CA -0.612 57.383 58.000 -0.009 0.000 1.022 212 F CB 1.935 40.911 39.000 -0.041 0.000 1.128 212 F HN 0.394 nan 8.300 nan 0.000 0.466 213 V N 2.353 122.343 119.914 0.127 0.000 2.735 213 V HA 0.682 4.802 4.120 -0.001 0.000 0.310 213 V C -1.034 175.098 176.094 0.063 0.000 1.061 213 V CA -0.938 61.404 62.300 0.071 0.000 0.913 213 V CB 2.025 33.882 31.823 0.057 0.000 1.005 213 V HN 0.758 nan 8.190 nan 0.000 0.428 214 I N 3.090 123.679 120.570 0.031 0.000 2.418 214 I HA 0.808 4.977 4.170 -0.001 0.000 0.287 214 I C 0.694 176.821 176.117 0.016 0.000 1.008 214 I CA -0.252 61.053 61.300 0.009 0.000 1.104 214 I CB 1.236 39.216 38.000 -0.034 0.000 1.264 214 I HN 1.020 nan 8.210 nan 0.000 0.438 215 G N 5.524 114.331 108.800 0.011 0.000 2.503 215 G HA2 0.235 4.194 3.960 -0.001 0.000 0.257 215 G HA3 0.235 4.194 3.960 -0.001 0.000 0.257 215 G C 0.486 175.365 174.900 -0.035 0.000 1.214 215 G CA -0.521 44.592 45.100 0.021 0.000 0.839 215 G HN 0.788 nan 8.290 nan 0.000 0.559 216 R N 0.067 120.552 120.500 -0.025 0.000 2.193 216 R HA -0.080 4.260 4.340 -0.001 0.000 0.229 216 R C 1.513 177.736 176.300 -0.129 0.000 1.110 216 R CA 1.356 57.398 56.100 -0.097 0.000 0.988 216 R CB 0.121 30.377 30.300 -0.074 0.000 0.871 216 R HN 0.711 nan 8.270 nan 0.000 0.458 217 D N -0.744 119.566 120.400 -0.150 0.000 2.349 217 D HA 0.006 4.645 4.640 -0.001 0.000 0.224 217 D C 1.090 177.246 176.300 -0.239 0.000 1.029 217 D CA 0.848 54.690 54.000 -0.264 0.000 0.879 217 D CB 0.188 40.636 40.800 -0.586 0.000 0.906 217 D HN 0.268 nan 8.370 nan 0.000 0.528 218 G N 0.374 109.059 108.800 -0.191 0.000 2.157 218 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.248 218 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.248 218 G C 0.160 174.968 174.900 -0.154 0.000 0.979 218 G CA 0.157 45.135 45.100 -0.202 0.000 0.650 218 G HN 0.563 nan 8.290 nan 0.000 0.529 219 K N 0.932 121.273 120.400 -0.098 0.000 2.258 219 K HA 0.618 4.938 4.320 -0.001 0.000 0.284 219 K C 0.098 176.704 176.600 0.010 0.000 1.051 219 K CA -0.452 55.819 56.287 -0.025 0.000 0.923 219 K CB 1.257 33.767 32.500 0.016 0.000 1.046 219 K HN 0.191 nan 8.250 nan 0.000 0.474 220 V N 5.455 125.391 119.914 0.037 0.000 2.435 220 V HA 0.421 4.541 4.120 -0.001 0.000 0.290 220 V C -0.306 175.845 176.094 0.095 0.000 1.030 220 V CA -0.905 61.434 62.300 0.066 0.000 0.881 220 V CB 1.567 33.433 31.823 0.073 0.000 0.983 220 V HN 0.812 nan 8.190 nan 0.000 0.445 221 N N 4.952 123.704 118.700 0.086 0.000 2.284 221 N HA 0.632 5.371 4.740 -0.001 0.000 0.300 221 N C -0.864 174.637 175.510 -0.014 0.000 1.047 221 N CA -0.523 52.565 53.050 0.063 0.000 0.821 221 N CB 2.428 40.948 38.487 0.055 0.000 1.337 221 N HN 0.786 nan 8.380 nan 0.000 0.482 222 M N 1.068 120.613 119.600 -0.093 0.000 2.243 222 M HA 0.611 5.091 4.480 -0.001 0.000 0.324 222 M C -1.390 174.791 176.300 -0.199 0.000 1.031 222 M CA -0.546 54.530 55.300 -0.373 0.000 0.949 222 M CB 1.274 33.484 32.600 -0.650 0.000 1.615 222 M HN 0.270 nan 8.290 nan 0.000 0.430 223 I N 2.451 122.910 120.570 -0.186 0.000 2.433 223 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 223 I C -0.761 175.367 176.117 0.018 0.000 1.001 223 I CA -0.507 60.766 61.300 -0.045 0.000 1.119 223 I CB 1.907 39.897 38.000 -0.017 0.000 1.289 223 I HN 0.713 nan 8.210 nan 0.000 0.438 224 D N 6.601 127.029 120.400 0.047 0.000 2.380 224 D HA 0.221 4.860 4.640 -0.001 0.000 0.230 224 D C 0.724 176.974 176.300 -0.083 0.000 1.154 224 D CA -0.068 53.930 54.000 -0.004 0.000 0.859 224 D CB 1.046 41.889 40.800 0.073 0.000 1.045 224 D HN 0.434 nan 8.370 nan 0.000 0.495 225 L N 2.785 123.928 121.223 -0.134 0.000 2.551 225 L HA -0.003 4.337 4.340 -0.001 0.000 0.228 225 L C 1.130 178.032 176.870 0.052 0.000 1.153 225 L CA 0.125 54.937 54.840 -0.047 0.000 0.851 225 L CB -0.035 42.043 42.059 0.031 0.000 0.959 225 L HN 0.487 nan 8.230 nan 0.000 0.451 226 W N -0.297 120.855 121.300 -0.245 0.000 3.003 226 W HA 0.146 4.806 4.660 -0.001 0.000 0.257 226 W C 1.084 177.468 176.519 -0.225 0.000 1.308 226 W CA -0.764 56.445 57.345 -0.226 0.000 1.529 226 W CB -0.383 28.958 29.460 -0.198 0.000 1.115 226 W HN 0.018 nan 8.180 nan 0.000 0.659 227 M N 0.712 120.303 119.600 -0.016 0.000 2.245 227 M HA -0.020 4.460 4.480 -0.001 0.000 0.330 227 M C 1.965 178.150 176.300 -0.192 0.000 1.098 227 M CA 0.408 55.664 55.300 -0.074 0.000 1.172 227 M CB 0.705 33.268 32.600 -0.062 0.000 1.467 227 M HN -0.174 nan 8.290 nan 0.000 0.454 228 K N 1.482 121.796 120.400 -0.143 0.000 2.103 228 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 228 K C -0.195 176.288 176.600 -0.194 0.000 1.048 228 K CA 1.465 57.652 56.287 -0.167 0.000 0.930 228 K CB 0.283 32.734 32.500 -0.082 0.000 0.716 228 K HN 0.632 nan 8.250 nan 0.000 0.444 229 E N 1.403 121.524 120.200 -0.131 0.000 2.593 229 E HA 0.225 4.575 4.350 -0.001 0.000 0.232 229 E C -2.564 173.987 176.600 -0.081 0.000 1.026 229 E CA -2.178 54.177 56.400 -0.076 0.000 0.772 229 E CB 1.713 31.416 29.700 0.004 0.000 1.310 229 E HN 0.122 nan 8.360 nan 0.000 0.413 230 P HA -0.085 nan 4.420 nan 0.000 0.261 230 P C -0.320 176.980 177.300 0.001 0.000 1.173 230 P CA 0.582 63.627 63.100 -0.091 0.000 0.760 230 P CB 0.829 32.456 31.700 -0.121 0.000 0.783 231 T N 1.342 115.895 114.554 -0.002 0.000 2.731 231 T HA 0.349 4.699 4.350 -0.001 0.000 0.300 231 T C -0.849 173.851 174.700 -0.000 0.000 1.283 231 T CA -0.496 61.605 62.100 0.003 0.000 1.005 231 T CB 0.655 69.514 68.868 -0.015 0.000 1.420 231 T HN 0.115 nan 8.240 nan 0.000 0.503 232 T N 2.089 116.635 114.554 -0.014 0.000 2.853 232 T HA 0.278 4.627 4.350 -0.001 0.000 0.298 232 T C 1.548 176.280 174.700 0.054 0.000 0.978 232 T CA 0.224 62.329 62.100 0.009 0.000 1.152 232 T CB 0.609 69.478 68.868 0.003 0.000 0.914 232 T HN 0.621 nan 8.240 nan 0.000 0.539 233 V N 0.533 120.495 119.914 0.081 0.000 3.644 233 V HA 0.739 4.859 4.120 -0.001 0.000 0.267 233 V C 0.539 176.709 176.094 0.127 0.000 1.277 233 V CA 0.281 62.646 62.300 0.108 0.000 1.096 233 V CB -0.604 31.255 31.823 0.060 0.000 0.828 233 V HN 0.941 nan 8.190 nan 0.000 0.446 234 A N 0.849 123.749 122.820 0.134 0.000 2.594 234 A HA 0.775 5.094 4.320 -0.001 0.000 0.296 234 A C -0.949 176.723 177.584 0.146 0.000 1.061 234 A CA -0.215 51.877 52.037 0.090 0.000 0.689 234 A CB 1.495 20.542 19.000 0.080 0.000 1.280 234 A HN 0.657 nan 8.150 nan 0.000 0.406 235 E N 0.764 121.053 120.200 0.149 0.000 2.413 235 E HA 0.859 5.209 4.350 -0.001 0.000 0.277 235 E C -1.370 175.375 176.600 0.242 0.000 0.958 235 E CA -0.754 55.756 56.400 0.183 0.000 0.779 235 E CB 2.218 32.040 29.700 0.203 0.000 1.278 235 E HN 0.956 nan 8.360 nan 0.000 0.456 236 I N 0.086 120.775 120.570 0.197 0.000 2.947 236 I HA 0.350 4.520 4.170 -0.001 0.000 0.301 236 I C -2.043 174.149 176.117 0.124 0.000 1.453 236 I CA -0.758 60.664 61.300 0.204 0.000 0.984 236 I CB 2.280 40.388 38.000 0.179 0.000 1.333 236 I HN 0.657 nan 8.210 nan 0.000 0.475 237 K N 5.249 125.734 120.400 0.143 0.000 2.244 237 K HA 0.505 4.824 4.320 -0.001 0.000 0.260 237 K C -0.105 176.504 176.600 0.015 0.000 0.951 237 K CA -0.506 55.801 56.287 0.033 0.000 0.826 237 K CB 1.341 33.875 32.500 0.057 0.000 1.108 237 K HN 0.588 nan 8.250 nan 0.000 0.433 238 I N -0.065 120.402 120.570 -0.172 0.000 4.154 238 I HA 0.474 4.643 4.170 -0.001 0.000 0.334 238 I C 0.309 176.249 176.117 -0.294 0.000 1.371 238 I CA -0.192 61.036 61.300 -0.119 0.000 1.110 238 I CB 1.118 39.067 38.000 -0.085 0.000 1.085 238 I HN 0.660 nan 8.210 nan 0.000 0.398 239 G N -0.208 108.170 108.800 -0.702 0.000 2.325 239 G HA2 0.319 4.279 3.960 -0.001 0.000 0.295 239 G HA3 0.319 4.279 3.960 -0.001 0.000 0.295 239 G C -0.377 174.158 174.900 -0.608 0.000 1.274 239 G CA 0.145 44.863 45.100 -0.638 0.000 0.857 239 G HN -0.166 nan 8.290 nan 0.000 0.499 240 S N -0.280 115.289 115.700 -0.218 0.000 2.497 240 S HA 0.315 4.785 4.470 -0.001 0.000 0.221 240 S C 0.060 174.629 174.600 -0.050 0.000 1.037 240 S CA 0.490 58.642 58.200 -0.080 0.000 0.920 240 S CB 0.233 63.535 63.200 0.170 0.000 0.800 240 S HN 0.441 nan 8.310 nan 0.000 0.505 241 E N 0.552 120.748 120.200 -0.006 0.000 2.274 241 E HA 0.697 5.047 4.350 -0.001 0.000 0.269 241 E C -1.110 175.415 176.600 -0.125 0.000 0.891 241 E CA -0.291 56.096 56.400 -0.021 0.000 0.784 241 E CB 2.046 31.823 29.700 0.129 0.000 1.225 241 E HN 0.213 nan 8.360 nan 0.000 0.412 242 A N 2.473 125.134 122.820 -0.265 0.000 2.572 242 A HA 0.727 5.046 4.320 -0.001 0.000 0.295 242 A C -0.103 177.203 177.584 -0.464 0.000 1.072 242 A CA -0.583 51.241 52.037 -0.356 0.000 0.691 242 A CB 1.418 20.283 19.000 -0.225 0.000 1.291 242 A HN 0.407 nan 8.150 nan 0.000 0.404 243 R N -0.001 120.191 120.500 -0.514 0.000 2.555 243 R HA 0.209 4.549 4.340 -0.001 0.000 0.312 243 R C -0.014 176.166 176.300 -0.200 0.000 0.938 243 R CA 0.904 56.735 56.100 -0.449 0.000 1.112 243 R CB 0.389 30.273 30.300 -0.694 0.000 1.535 243 R HN 0.908 nan 8.270 nan 0.000 0.525 244 S N -0.074 115.517 115.700 -0.183 0.000 2.548 244 S HA 0.784 5.254 4.470 -0.001 0.000 0.286 244 S C -0.441 174.063 174.600 -0.159 0.000 1.098 244 S CA -0.736 57.382 58.200 -0.136 0.000 0.930 244 S CB 2.501 65.623 63.200 -0.130 0.000 1.070 244 S HN 0.149 nan 8.310 nan 0.000 0.480 245 I N 0.644 121.111 120.570 -0.172 0.000 2.842 245 I HA 0.770 4.939 4.170 -0.001 0.000 0.297 245 I C -1.939 174.023 176.117 -0.258 0.000 1.380 245 I CA -0.211 60.957 61.300 -0.221 0.000 1.018 245 I CB 2.197 40.103 38.000 -0.157 0.000 1.311 245 I HN 0.914 nan 8.210 nan 0.000 0.439 246 E N 2.913 122.898 120.200 -0.358 0.000 2.423 246 E HA 0.608 4.958 4.350 -0.001 0.000 0.280 246 E C -1.534 174.844 176.600 -0.370 0.000 1.030 246 E CA -0.397 55.817 56.400 -0.309 0.000 0.812 246 E CB 2.028 31.584 29.700 -0.240 0.000 1.313 246 E HN 0.626 nan 8.360 nan 0.000 0.456 247 T N -0.961 113.482 114.554 -0.185 0.000 2.932 247 T HA 0.662 5.011 4.350 -0.001 0.000 0.289 247 T C -0.252 174.527 174.700 0.133 0.000 1.039 247 T CA -0.583 61.441 62.100 -0.128 0.000 1.024 247 T CB 1.121 69.886 68.868 -0.171 0.000 1.090 247 T HN 0.535 nan 8.240 nan 0.000 0.496 248 S N 0.943 116.685 115.700 0.069 0.000 2.516 248 S HA 0.282 4.751 4.470 -0.001 0.000 0.282 248 S C 0.243 174.799 174.600 -0.072 0.000 1.286 248 S CA -0.737 57.379 58.200 -0.141 0.000 1.066 248 S CB 0.321 63.279 63.200 -0.403 0.000 0.884 248 S HN 0.822 nan 8.310 nan 0.000 0.491 249 K N 0.976 121.297 120.400 -0.132 0.000 2.469 249 K HA 0.212 4.531 4.320 -0.001 0.000 0.204 249 K C -0.155 176.300 176.600 -0.242 0.000 1.047 249 K CA -0.371 55.776 56.287 -0.233 0.000 1.072 249 K CB 0.392 32.606 32.500 -0.477 0.000 0.863 249 K HN 0.603 nan 8.250 nan 0.000 0.530 250 M N 2.487 122.048 119.600 -0.064 0.000 2.200 250 M HA 0.054 4.534 4.480 -0.001 0.000 0.355 250 M C 0.030 176.420 176.300 0.150 0.000 1.283 250 M CA -0.083 55.226 55.300 0.015 0.000 1.124 250 M CB 0.576 33.182 32.600 0.009 0.000 1.625 250 M HN 0.038 nan 8.290 nan 0.000 0.463 251 E N 3.292 123.547 120.200 0.092 0.000 2.529 251 E HA 0.254 4.604 4.350 -0.001 0.000 0.259 251 E C 0.843 177.514 176.600 0.119 0.000 0.966 251 E CA 1.257 57.707 56.400 0.083 0.000 0.937 251 E CB 0.032 29.756 29.700 0.039 0.000 0.923 251 E HN 0.983 nan 8.360 nan 0.000 0.468 252 G N 3.867 112.683 108.800 0.026 0.000 2.213 252 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.236 252 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.236 252 G C 0.056 174.754 174.900 -0.337 0.000 0.991 252 G CA 0.206 45.220 45.100 -0.144 0.000 0.629 252 G HN 0.652 nan 8.290 nan 0.000 0.517 253 W N 1.837 123.133 121.300 -0.007 0.000 2.771 253 W HA 0.636 5.295 4.660 -0.001 0.000 0.412 253 W C 0.291 176.768 176.519 -0.070 0.000 0.965 253 W CA -0.595 56.744 57.345 -0.010 0.000 2.045 253 W CB 0.509 30.041 29.460 0.120 0.000 1.176 253 W HN 0.126 nan 8.180 nan 0.000 0.634 254 E N 1.217 121.454 120.200 0.062 0.000 2.480 254 E HA -0.031 4.319 4.350 -0.001 0.000 0.258 254 E C 0.670 177.273 176.600 0.004 0.000 0.984 254 E CA 0.988 57.405 56.400 0.028 0.000 0.930 254 E CB 0.073 29.780 29.700 0.012 0.000 0.936 254 E HN 0.061 nan 8.360 nan 0.000 0.466 255 D N 1.958 122.371 120.400 0.021 0.000 3.046 255 D HA -0.204 4.436 4.640 -0.001 0.000 0.210 255 D C 0.838 177.099 176.300 -0.066 0.000 1.124 255 D CA 0.776 54.795 54.000 0.031 0.000 0.986 255 D CB -0.195 40.648 40.800 0.071 0.000 1.118 255 D HN 0.381 nan 8.370 nan 0.000 0.416 256 K N -0.728 119.598 120.400 -0.124 0.000 2.076 256 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 256 K C 0.770 177.007 176.600 -0.605 0.000 1.051 256 K CA 1.255 57.334 56.287 -0.347 0.000 0.949 256 K CB 0.147 32.517 32.500 -0.217 0.000 0.726 256 K HN 0.308 nan 8.250 nan 0.000 0.443 257 Y N -1.437 118.794 120.300 -0.116 0.000 2.588 257 Y HA 0.530 5.080 4.550 -0.001 0.000 0.343 257 Y C -0.478 175.323 175.900 -0.164 0.000 1.065 257 Y CA -1.523 56.495 58.100 -0.137 0.000 1.038 257 Y CB 1.894 40.235 38.460 -0.198 0.000 1.297 257 Y HN -0.080 nan 8.280 nan 0.000 0.467 258 A N 1.907 124.692 122.820 -0.059 0.000 2.423 258 A HA 0.878 5.198 4.320 -0.001 0.000 0.304 258 A C -1.733 175.598 177.584 -0.420 0.000 1.104 258 A CA -0.816 50.983 52.037 -0.397 0.000 0.757 258 A CB 1.574 20.133 19.000 -0.735 0.000 1.313 258 A HN 0.761 nan 8.150 nan 0.000 0.423 259 I N 0.427 120.594 120.570 -0.671 0.000 2.619 259 I HA 0.725 4.894 4.170 -0.001 0.000 0.292 259 I C -0.385 175.461 176.117 -0.452 0.000 1.100 259 I CA -0.651 60.250 61.300 -0.665 0.000 1.043 259 I CB 1.877 39.127 38.000 -1.251 0.000 1.239 259 I HN 0.869 nan 8.210 nan 0.000 0.420 260 A N 4.824 127.478 122.820 -0.275 0.000 2.365 260 A HA 0.879 5.199 4.320 -0.001 0.000 0.318 260 A C -0.486 177.018 177.584 -0.133 0.000 1.091 260 A CA -0.443 51.475 52.037 -0.198 0.000 0.763 260 A CB 1.537 20.451 19.000 -0.144 0.000 1.248 260 A HN 0.848 nan 8.150 nan 0.000 0.442 261 G N -0.028 108.693 108.800 -0.131 0.000 2.452 261 G HA2 0.719 4.678 3.960 -0.001 0.000 0.324 261 G HA3 0.719 4.678 3.960 -0.001 0.000 0.324 261 G C -0.408 174.437 174.900 -0.092 0.000 1.214 261 G CA 0.140 45.197 45.100 -0.072 0.000 0.947 261 G HN 1.454 nan 8.290 nan 0.000 0.478 262 A N 1.172 123.965 122.820 -0.045 0.000 2.356 262 A HA 0.692 5.011 4.320 -0.001 0.000 0.323 262 A C 0.001 177.652 177.584 0.112 0.000 1.119 262 A CA -0.661 51.346 52.037 -0.050 0.000 0.790 262 A CB 1.142 20.091 19.000 -0.085 0.000 1.273 262 A HN 0.630 nan 8.150 nan 0.000 0.452 263 Y N -0.139 120.153 120.300 -0.013 0.000 2.269 263 Y HA 0.108 4.657 4.550 -0.001 0.000 0.294 263 Y C 0.702 176.677 175.900 0.124 0.000 1.120 263 Y CA 0.242 58.370 58.100 0.046 0.000 1.159 263 Y CB 0.177 38.671 38.460 0.057 0.000 1.024 263 Y HN 0.675 nan 8.280 nan 0.000 0.532 264 W N 1.861 123.228 121.300 0.112 0.000 3.042 264 W HA 0.321 4.981 4.660 -0.001 0.000 0.337 264 W C -3.119 173.406 176.519 0.010 0.000 1.086 264 W CA -2.324 55.049 57.345 0.046 0.000 1.236 264 W CB 2.180 31.650 29.460 0.017 0.000 1.381 264 W HN -0.154 nan 8.180 nan 0.000 0.472 265 P HA 0.159 nan 4.420 nan 0.000 0.273 265 P C -2.549 174.396 177.300 -0.592 0.000 1.250 265 P CA -0.998 61.295 63.100 -1.345 0.000 0.793 265 P CB 0.131 31.313 31.700 -0.864 0.000 1.011 266 P HA 0.101 nan 4.420 nan 0.000 0.268 266 P C -0.763 176.430 177.300 -0.179 0.000 1.485 266 P CA 0.433 63.404 63.100 -0.215 0.000 1.102 266 P CB -0.369 31.238 31.700 -0.156 0.000 1.501 267 Q N 2.657 122.382 119.800 -0.126 0.000 2.702 267 Q HA 0.489 4.829 4.340 -0.001 0.000 0.289 267 Q C -1.627 174.343 176.000 -0.050 0.000 0.923 267 Q CA -1.098 54.619 55.803 -0.142 0.000 0.787 267 Q CB 1.123 29.740 28.738 -0.201 0.000 1.476 267 Q HN 0.296 nan 8.270 nan 0.000 0.402 268 Y N -1.625 118.607 120.300 -0.114 0.000 2.536 268 Y HA 0.871 5.420 4.550 -0.001 0.000 0.347 268 Y C -1.399 174.418 175.900 -0.138 0.000 1.000 268 Y CA -1.229 56.789 58.100 -0.137 0.000 1.051 268 Y CB 1.926 40.295 38.460 -0.150 0.000 1.259 268 Y HN 0.438 nan 8.280 nan 0.000 0.468 269 V N 4.184 124.113 119.914 0.024 0.000 2.577 269 V HA 0.387 4.507 4.120 -0.001 0.000 0.303 269 V C -0.383 175.674 176.094 -0.060 0.000 1.042 269 V CA -0.937 61.325 62.300 -0.063 0.000 0.872 269 V CB 1.641 33.410 31.823 -0.090 0.000 0.998 269 V HN 0.781 nan 8.190 nan 0.000 0.423 270 I N 5.462 125.996 120.570 -0.060 0.000 2.342 270 I HA 0.469 4.639 4.170 -0.001 0.000 0.291 270 I C -0.059 176.004 176.117 -0.091 0.000 1.010 270 I CA 0.074 61.313 61.300 -0.101 0.000 1.308 270 I CB 1.234 39.170 38.000 -0.108 0.000 1.400 270 I HN 0.494 nan 8.210 nan 0.000 0.488 271 M N 4.683 124.249 119.600 -0.057 0.000 2.602 271 M HA 0.310 4.790 4.480 -0.001 0.000 0.312 271 M C -0.258 176.107 176.300 0.108 0.000 1.181 271 M CA -0.804 54.474 55.300 -0.037 0.000 0.910 271 M CB 1.766 34.314 32.600 -0.088 0.000 1.723 271 M HN 0.446 nan 8.290 nan 0.000 0.459 272 D N 1.103 121.531 120.400 0.047 0.000 2.458 272 D HA 0.006 4.645 4.640 -0.001 0.000 0.243 272 D C 0.853 177.152 176.300 -0.002 0.000 1.146 272 D CA 0.443 54.462 54.000 0.032 0.000 0.877 272 D CB 1.367 42.158 40.800 -0.016 0.000 1.176 272 D HN 0.849 nan 8.370 nan 0.000 0.461 273 G N 3.364 112.122 108.800 -0.069 0.000 2.598 273 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.215 273 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.215 273 G C 1.198 176.063 174.900 -0.058 0.000 1.131 273 G CA 0.315 45.398 45.100 -0.027 0.000 0.785 273 G HN 0.605 nan 8.290 nan 0.000 0.539 274 E N -0.950 119.176 120.200 -0.122 0.000 2.372 274 E HA 0.019 4.368 4.350 -0.001 0.000 0.201 274 E C 2.364 178.873 176.600 -0.153 0.000 0.938 274 E CA 1.003 57.264 56.400 -0.232 0.000 0.944 274 E CB 0.521 30.141 29.700 -0.133 0.000 0.937 274 E HN 0.478 nan 8.360 nan 0.000 0.495 275 T N -2.371 112.183 114.554 -0.000 0.000 2.959 275 T HA 0.229 4.579 4.350 -0.001 0.000 0.254 275 T C 1.098 175.971 174.700 0.288 0.000 1.003 275 T CA -0.237 61.955 62.100 0.153 0.000 0.950 275 T CB 0.439 69.481 68.868 0.289 0.000 1.090 275 T HN 0.116 nan 8.240 nan 0.000 0.503 276 L N 0.092 121.391 121.223 0.126 0.000 4.950 276 L HA -0.140 4.199 4.340 -0.001 0.000 0.413 276 L C 0.308 176.966 176.870 -0.353 0.000 1.020 276 L CA 0.403 55.265 54.840 0.036 0.000 1.239 276 L CB -1.792 40.364 42.059 0.162 0.000 2.004 276 L HN 0.530 nan 8.230 nan 0.000 0.658 277 E N 3.565 123.478 120.200 -0.478 0.000 2.480 277 E HA 0.038 4.387 4.350 -0.001 0.000 0.258 277 E C -1.948 174.282 176.600 -0.616 0.000 0.984 277 E CA -1.270 54.460 56.400 -1.117 0.000 0.930 277 E CB 0.684 29.975 29.700 -0.682 0.000 0.936 277 E HN 0.054 nan 8.360 nan 0.000 0.466 278 P HA 0.032 nan 4.420 nan 0.000 0.276 278 P C -0.534 176.630 177.300 -0.226 0.000 1.253 278 P CA -0.094 62.812 63.100 -0.324 0.000 0.766 278 P CB 1.139 32.676 31.700 -0.271 0.000 0.845 279 K N 1.988 122.302 120.400 -0.143 0.000 2.306 279 K HA 0.149 4.469 4.320 -0.001 0.000 0.200 279 K C 0.488 177.033 176.600 -0.092 0.000 1.083 279 K CA 0.835 57.068 56.287 -0.091 0.000 0.959 279 K CB 0.265 32.752 32.500 -0.022 0.000 0.994 279 K HN 0.278 nan 8.250 nan 0.000 0.492 280 K N 0.865 121.201 120.400 -0.107 0.000 2.581 280 K HA 0.413 4.733 4.320 -0.001 0.000 0.249 280 K C -1.559 174.950 176.600 -0.152 0.000 0.966 280 K CA -0.098 56.120 56.287 -0.115 0.000 0.811 280 K CB 1.052 33.491 32.500 -0.101 0.000 1.223 280 K HN -0.106 nan 8.250 nan 0.000 0.438 281 I N 4.080 124.543 120.570 -0.178 0.000 2.354 281 I HA 0.371 4.541 4.170 -0.001 0.000 0.292 281 I C -0.347 175.567 176.117 -0.337 0.000 0.989 281 I CA -0.838 60.318 61.300 -0.240 0.000 1.188 281 I CB 1.693 39.593 38.000 -0.166 0.000 1.342 281 I HN 0.326 nan 8.210 nan 0.000 0.457 282 Q N 4.322 123.764 119.800 -0.597 0.000 2.331 282 Q HA 0.341 4.680 4.340 -0.001 0.000 0.267 282 Q C -0.501 175.194 176.000 -0.507 0.000 1.006 282 Q CA -0.476 54.949 55.803 -0.630 0.000 0.818 282 Q CB 2.456 30.591 28.738 -1.004 0.000 1.276 282 Q HN 0.682 nan 8.270 nan 0.000 0.450 283 S N 0.909 116.444 115.700 -0.275 0.000 2.564 283 S HA 0.182 4.652 4.470 -0.001 0.000 0.278 283 S C 0.915 175.445 174.600 -0.116 0.000 1.333 283 S CA 0.106 58.198 58.200 -0.179 0.000 1.048 283 S CB 0.450 63.584 63.200 -0.110 0.000 0.900 283 S HN 0.658 nan 8.310 nan 0.000 0.505 284 T N 1.927 116.437 114.554 -0.073 0.000 3.054 284 T HA 0.313 4.663 4.350 -0.001 0.000 0.255 284 T C 0.518 175.205 174.700 -0.022 0.000 1.035 284 T CA -0.371 61.721 62.100 -0.014 0.000 0.941 284 T CB -0.135 68.746 68.868 0.021 0.000 1.026 284 T HN 0.583 nan 8.240 nan 0.000 0.533 285 R N 1.065 121.553 120.500 -0.020 0.000 2.570 285 R HA 0.529 4.869 4.340 -0.001 0.000 0.277 285 R C 0.811 177.143 176.300 0.053 0.000 1.039 285 R CA 0.796 56.897 56.100 0.001 0.000 1.065 285 R CB 0.386 30.744 30.300 0.097 0.000 0.964 285 R HN 0.560 nan 8.270 nan 0.000 0.428 286 G N 1.463 110.247 108.800 -0.027 0.000 2.356 286 G HA2 0.171 4.131 3.960 -0.001 0.000 0.281 286 G HA3 0.171 4.131 3.960 -0.001 0.000 0.281 286 G C -1.505 173.410 174.900 0.024 0.000 1.246 286 G CA -0.910 44.244 45.100 0.090 0.000 0.889 286 G HN 0.243 nan 8.290 nan 0.000 0.486 287 M N 1.931 121.576 119.600 0.074 0.000 2.318 287 M HA 0.406 4.886 4.480 -0.001 0.000 0.347 287 M C 0.905 177.220 176.300 0.024 0.000 1.175 287 M CA -0.646 54.692 55.300 0.063 0.000 1.075 287 M CB 0.640 33.286 32.600 0.078 0.000 1.614 287 M HN 0.828 nan 8.290 nan 0.000 0.456 288 T N -0.151 114.407 114.554 0.008 0.000 2.926 288 T HA 0.094 4.444 4.350 -0.001 0.000 0.307 288 T C 1.022 175.709 174.700 -0.021 0.000 1.059 288 T CA -0.256 61.834 62.100 -0.016 0.000 1.122 288 T CB 0.253 69.092 68.868 -0.050 0.000 0.972 288 T HN 0.679 nan 8.240 nan 0.000 0.545 289 Y N 1.978 122.245 120.300 -0.055 0.000 2.242 289 Y HA -0.041 4.508 4.550 -0.001 0.000 0.291 289 Y C 1.696 177.580 175.900 -0.027 0.000 1.137 289 Y CA 1.524 59.600 58.100 -0.040 0.000 1.181 289 Y CB -0.610 37.819 38.460 -0.051 0.000 0.989 289 Y HN 0.702 nan 8.280 nan 0.000 0.527 290 D N -0.463 119.249 120.400 -1.146 0.000 2.320 290 D HA -0.103 4.537 4.640 -0.001 0.000 0.228 290 D C 1.444 177.517 176.300 -0.377 0.000 0.978 290 D CA 1.158 54.603 54.000 -0.925 0.000 0.905 290 D CB -0.802 39.318 40.800 -1.133 0.000 1.051 290 D HN 0.390 nan 8.370 nan 0.000 0.471 291 E N 0.366 120.399 120.200 -0.279 0.000 2.478 291 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 291 E C 0.083 176.632 176.600 -0.086 0.000 1.045 291 E CA 0.026 56.345 56.400 -0.135 0.000 0.868 291 E CB -0.147 29.500 29.700 -0.089 0.000 0.885 291 E HN 0.450 nan 8.360 nan 0.000 0.505 292 Q N 1.025 120.769 119.800 -0.093 0.000 2.447 292 Q HA -0.217 4.123 4.340 -0.001 0.000 0.348 292 Q C -0.138 175.865 176.000 0.006 0.000 1.421 292 Q CA 0.780 56.563 55.803 -0.033 0.000 0.978 292 Q CB -1.543 27.181 28.738 -0.023 0.000 1.191 292 Q HN 0.341 nan 8.270 nan 0.000 0.371 293 E N 0.753 120.964 120.200 0.018 0.000 2.238 293 E HA 0.325 4.674 4.350 -0.001 0.000 0.267 293 E C -1.149 175.510 176.600 0.097 0.000 0.887 293 E CA -0.938 55.495 56.400 0.056 0.000 0.769 293 E CB 1.137 30.857 29.700 0.034 0.000 1.187 293 E HN 0.255 nan 8.360 nan 0.000 0.416 294 Y N 4.037 124.350 120.300 0.022 0.000 2.620 294 Y HA 0.038 4.588 4.550 -0.001 0.000 0.330 294 Y C -0.803 175.129 175.900 0.054 0.000 1.186 294 Y CA 0.488 58.611 58.100 0.038 0.000 1.467 294 Y CB 0.342 38.814 38.460 0.019 0.000 1.262 294 Y HN 0.458 nan 8.280 nan 0.000 0.550 295 H N 8.834 127.463 119.070 -0.734 0.000 2.646 295 H HA 0.292 4.848 4.556 -0.001 0.000 0.328 295 H C -2.269 172.595 175.328 -0.773 0.000 0.998 295 H CA -2.492 53.237 56.048 -0.531 0.000 1.225 295 H CB 2.346 31.947 29.762 -0.268 0.000 1.457 295 H HN 0.492 nan 8.280 nan 0.000 0.505 296 P HA 0.067 nan 4.420 nan 0.000 0.249 296 P C 0.102 177.487 177.300 0.141 0.000 1.229 296 P CA 0.496 63.523 63.100 -0.121 0.000 0.788 296 P CB 0.720 32.480 31.700 0.100 0.000 1.072 297 E N 0.645 121.050 120.200 0.341 0.000 3.832 297 E HA 0.259 4.608 4.350 -0.001 0.000 0.250 297 E C -2.677 174.002 176.600 0.132 0.000 1.215 297 E CA -1.836 54.746 56.400 0.303 0.000 1.179 297 E CB 0.906 30.831 29.700 0.374 0.000 1.270 297 E HN 0.056 nan 8.360 nan 0.000 0.405 298 P HA 0.206 nan 4.420 nan 0.000 0.280 298 P C -0.810 176.447 177.300 -0.071 0.000 1.386 298 P CA -0.272 62.720 63.100 -0.181 0.000 0.899 298 P CB 0.302 31.893 31.700 -0.182 0.000 1.098 299 R N 1.799 122.261 120.500 -0.064 0.000 2.543 299 R HA 0.288 4.627 4.340 -0.001 0.000 0.277 299 R C -0.066 176.285 176.300 0.085 0.000 1.074 299 R CA -0.716 55.398 56.100 0.023 0.000 1.076 299 R CB 0.503 30.708 30.300 -0.159 0.000 0.993 299 R HN 0.214 nan 8.270 nan 0.000 0.459 300 V N 3.326 123.338 119.914 0.163 0.000 2.508 300 V HA 0.177 4.297 4.120 -0.001 0.000 0.281 300 V C 0.761 176.963 176.094 0.180 0.000 1.041 300 V CA 0.291 62.662 62.300 0.117 0.000 1.016 300 V CB 0.800 32.666 31.823 0.071 0.000 0.984 300 V HN 1.003 nan 8.190 nan 0.000 0.478 301 A N 5.077 127.960 122.820 0.105 0.000 3.711 301 A HA 0.889 5.209 4.320 -0.001 0.000 0.185 301 A C 0.940 178.506 177.584 -0.030 0.000 1.697 301 A CA 0.211 52.297 52.037 0.083 0.000 1.787 301 A CB -0.472 18.570 19.000 0.070 0.000 1.545 301 A HN 1.083 nan 8.150 nan 0.000 0.553 302 A N -0.551 122.227 122.820 -0.069 0.000 2.483 302 A HA 0.499 4.818 4.320 -0.001 0.000 0.238 302 A C -0.339 177.197 177.584 -0.080 0.000 1.070 302 A CA 0.400 52.406 52.037 -0.051 0.000 0.770 302 A CB -0.544 18.470 19.000 0.023 0.000 1.008 302 A HN 0.510 nan 8.150 nan 0.000 0.497 303 I N 2.085 122.578 120.570 -0.129 0.000 2.447 303 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 303 I C -0.905 175.099 176.117 -0.189 0.000 1.023 303 I CA -0.351 60.825 61.300 -0.207 0.000 1.083 303 I CB 1.580 39.414 38.000 -0.276 0.000 1.245 303 I HN 0.450 nan 8.210 nan 0.000 0.434 304 L N 5.043 126.121 121.223 -0.241 0.000 2.271 304 L HA 0.882 5.221 4.340 -0.001 0.000 0.265 304 L C -0.079 176.742 176.870 -0.081 0.000 1.013 304 L CA -0.509 54.226 54.840 -0.175 0.000 0.820 304 L CB 1.747 43.650 42.059 -0.260 0.000 1.352 304 L HN 0.642 nan 8.230 nan 0.000 0.443 305 A N 0.045 122.846 122.820 -0.032 0.000 2.330 305 A HA 0.662 4.982 4.320 -0.001 0.000 0.313 305 A C -0.496 177.009 177.584 -0.132 0.000 1.124 305 A CA -0.459 51.567 52.037 -0.017 0.000 0.774 305 A CB 1.397 20.400 19.000 0.004 0.000 1.198 305 A HN 0.511 nan 8.150 nan 0.000 0.465 306 S N 0.508 116.113 115.700 -0.158 0.000 2.572 306 S HA 0.168 4.637 4.470 -0.001 0.000 0.279 306 S C 0.576 175.084 174.600 -0.153 0.000 1.341 306 S CA -0.139 58.002 58.200 -0.099 0.000 1.043 306 S CB 0.042 63.159 63.200 -0.137 0.000 0.887 306 S HN 0.710 nan 8.310 nan 0.000 0.516 307 H N 3.167 122.248 119.070 0.018 0.000 2.652 307 H HA 0.122 4.677 4.556 -0.001 0.000 0.274 307 H C 0.263 175.549 175.328 -0.070 0.000 1.021 307 H CA 0.370 56.414 56.048 -0.008 0.000 1.187 307 H CB 0.337 30.110 29.762 0.017 0.000 1.505 307 H HN 0.704 nan 8.280 nan 0.000 0.530 308 Y N 0.588 120.892 120.300 0.008 0.000 2.522 308 Y HA 0.203 4.752 4.550 -0.001 0.000 0.277 308 Y C 0.862 176.710 175.900 -0.087 0.000 1.104 308 Y CA 0.363 58.443 58.100 -0.034 0.000 1.260 308 Y CB 0.810 39.231 38.460 -0.064 0.000 1.151 308 Y HN -0.123 nan 8.280 nan 0.000 0.539 309 R N -0.059 120.427 120.500 -0.024 0.000 2.836 309 R HA 0.316 4.656 4.340 -0.001 0.000 0.269 309 R C -2.749 173.335 176.300 -0.360 0.000 1.010 309 R CA -2.112 53.888 56.100 -0.167 0.000 0.930 309 R CB 1.163 31.355 30.300 -0.181 0.000 1.218 309 R HN -0.292 nan 8.270 nan 0.000 0.473 310 P HA 0.117 nan 4.420 nan 0.000 0.230 310 P C -1.170 175.113 177.300 -1.694 0.000 1.791 310 P CA 0.299 62.667 63.100 -1.221 0.000 1.020 310 P CB 0.137 30.984 31.700 -1.423 0.000 1.977 311 E N 0.755 120.304 120.200 -1.085 0.000 2.367 311 E HA 0.504 4.854 4.350 -0.001 0.000 0.273 311 E C -0.893 175.415 176.600 -0.487 0.000 0.903 311 E CA -0.805 55.132 56.400 -0.771 0.000 0.764 311 E CB 1.378 30.819 29.700 -0.433 0.000 1.252 311 E HN 0.056 nan 8.360 nan 0.000 0.446 312 F N 1.174 121.032 119.950 -0.153 0.000 2.425 312 F HA 0.455 4.982 4.527 -0.001 0.000 0.331 312 F C 0.235 175.863 175.800 -0.287 0.000 1.085 312 F CA -0.706 57.184 58.000 -0.184 0.000 1.028 312 F CB 0.829 39.708 39.000 -0.202 0.000 1.177 312 F HN 0.225 nan 8.300 nan 0.000 0.487 313 I N 3.542 124.039 120.570 -0.121 0.000 2.359 313 I HA 0.340 4.509 4.170 -0.001 0.000 0.284 313 I C -1.117 174.798 176.117 -0.337 0.000 1.018 313 I CA -0.599 60.514 61.300 -0.312 0.000 1.173 313 I CB 1.077 38.744 38.000 -0.555 0.000 1.326 313 I HN 0.133 nan 8.210 nan 0.000 0.462 314 V N 5.608 125.351 119.914 -0.286 0.000 2.357 314 V HA 0.323 4.442 4.120 -0.001 0.000 0.284 314 V C 0.015 176.024 176.094 -0.143 0.000 1.018 314 V CA -0.806 61.332 62.300 -0.269 0.000 0.841 314 V CB 1.381 32.944 31.823 -0.434 0.000 0.991 314 V HN 0.580 nan 8.190 nan 0.000 0.437 315 N N 3.229 121.889 118.700 -0.068 0.000 2.458 315 N HA 0.359 5.099 4.740 -0.001 0.000 0.270 315 N C -0.568 174.938 175.510 -0.007 0.000 1.102 315 N CA -0.068 52.987 53.050 0.009 0.000 0.967 315 N CB 1.793 40.325 38.487 0.076 0.000 1.078 315 N HN 0.446 nan 8.380 nan 0.000 0.471 316 V N 3.670 123.574 119.914 -0.017 0.000 2.326 316 V HA 0.178 4.298 4.120 -0.001 0.000 0.281 316 V C 1.497 177.555 176.094 -0.061 0.000 1.015 316 V CA -0.708 61.576 62.300 -0.026 0.000 0.823 316 V CB 1.354 33.160 31.823 -0.028 0.000 1.009 316 V HN 0.673 nan 8.190 nan 0.000 0.436 317 K N 3.361 123.731 120.400 -0.049 0.000 1.969 317 K HA -0.186 4.133 4.320 -0.001 0.000 0.216 317 K C 1.625 178.081 176.600 -0.240 0.000 1.048 317 K CA 2.157 58.406 56.287 -0.063 0.000 0.948 317 K CB 0.192 32.707 32.500 0.026 0.000 0.726 317 K HN 0.672 nan 8.250 nan 0.000 0.442 318 E N -0.338 119.660 120.200 -0.336 0.000 2.204 318 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 318 E C 1.712 178.005 176.600 -0.512 0.000 0.989 318 E CA 1.730 57.783 56.400 -0.579 0.000 0.824 318 E CB 0.007 29.201 29.700 -0.844 0.000 0.756 318 E HN 0.611 nan 8.360 nan 0.000 0.477 319 T N -3.719 110.639 114.554 -0.327 0.000 3.065 319 T HA 0.244 4.594 4.350 -0.001 0.000 0.252 319 T C 1.483 176.161 174.700 -0.036 0.000 1.099 319 T CA 0.172 62.176 62.100 -0.158 0.000 1.063 319 T CB 0.274 69.080 68.868 -0.103 0.000 0.948 319 T HN 0.201 nan 8.240 nan 0.000 0.506 320 G N 2.231 110.968 108.800 -0.106 0.000 2.272 320 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.280 320 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.280 320 G C -0.335 174.485 174.900 -0.132 0.000 1.067 320 G CA -0.236 44.799 45.100 -0.108 0.000 0.902 320 G HN 0.552 nan 8.290 nan 0.000 0.500 321 K N -0.176 120.175 120.400 -0.082 0.000 2.324 321 K HA 0.624 4.943 4.320 -0.001 0.000 0.253 321 K C 0.134 176.700 176.600 -0.056 0.000 0.932 321 K CA -0.860 55.388 56.287 -0.065 0.000 0.799 321 K CB 2.170 34.656 32.500 -0.024 0.000 1.154 321 K HN 0.248 nan 8.250 nan 0.000 0.425 322 I N 4.100 124.636 120.570 -0.056 0.000 2.339 322 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 322 I C -0.134 175.949 176.117 -0.055 0.000 0.994 322 I CA -0.763 60.520 61.300 -0.029 0.000 1.191 322 I CB 0.866 38.881 38.000 0.025 0.000 1.343 322 I HN 0.226 nan 8.210 nan 0.000 0.458 323 L N 7.142 128.315 121.223 -0.083 0.000 2.289 323 L HA 0.495 4.835 4.340 -0.001 0.000 0.285 323 L C -0.512 176.276 176.870 -0.137 0.000 1.049 323 L CA -0.626 54.156 54.840 -0.097 0.000 0.804 323 L CB 1.050 43.053 42.059 -0.095 0.000 1.195 323 L HN 0.435 nan 8.230 nan 0.000 0.428 324 L N 4.772 125.923 121.223 -0.120 0.000 2.283 324 L HA 0.403 4.743 4.340 -0.001 0.000 0.281 324 L C -0.529 176.255 176.870 -0.144 0.000 1.033 324 L CA -0.595 54.157 54.840 -0.146 0.000 0.848 324 L CB 1.472 43.447 42.059 -0.141 0.000 1.226 324 L HN 0.330 nan 8.230 nan 0.000 0.429 325 V N 1.986 121.810 119.914 -0.150 0.000 2.333 325 V HA 0.165 4.285 4.120 -0.001 0.000 0.274 325 V C 0.065 176.034 176.094 -0.208 0.000 1.028 325 V CA -0.585 61.647 62.300 -0.113 0.000 0.851 325 V CB 1.618 33.413 31.823 -0.047 0.000 1.000 325 V HN 0.588 nan 8.190 nan 0.000 0.456 326 D N 4.512 124.761 120.400 -0.252 0.000 2.336 326 D HA 0.089 4.729 4.640 -0.001 0.000 0.249 326 D C 0.362 176.429 176.300 -0.388 0.000 1.213 326 D CA -0.337 53.409 54.000 -0.423 0.000 0.870 326 D CB 1.145 41.750 40.800 -0.324 0.000 1.076 326 D HN 0.648 nan 8.370 nan 0.000 0.483 327 Y N 1.246 121.265 120.300 -0.468 0.000 2.470 327 Y HA 0.136 4.686 4.550 -0.001 0.000 0.284 327 Y C 1.868 177.479 175.900 -0.482 0.000 1.188 327 Y CA 0.051 57.843 58.100 -0.514 0.000 1.269 327 Y CB -0.758 37.300 38.460 -0.670 0.000 1.094 327 Y HN 0.233 nan 8.280 nan 0.000 0.518 328 T N -3.489 110.820 114.554 -0.409 0.000 3.023 328 T HA -0.030 4.320 4.350 -0.001 0.000 0.266 328 T C 0.159 174.889 174.700 0.050 0.000 1.093 328 T CA 0.921 62.912 62.100 -0.182 0.000 1.129 328 T CB -0.022 68.763 68.868 -0.139 0.000 0.899 328 T HN 0.312 nan 8.240 nan 0.000 0.491 329 D N -0.086 120.299 120.400 -0.026 0.000 2.478 329 D HA 0.267 4.906 4.640 -0.001 0.000 0.240 329 D C 0.455 176.742 176.300 -0.023 0.000 1.364 329 D CA -0.500 53.508 54.000 0.012 0.000 0.987 329 D CB 1.037 41.840 40.800 0.004 0.000 1.328 329 D HN 0.163 nan 8.370 nan 0.000 0.584 330 L N 1.915 123.131 121.223 -0.011 0.000 2.558 330 L HA 0.117 4.456 4.340 -0.001 0.000 0.225 330 L C 1.148 178.001 176.870 -0.028 0.000 1.128 330 L CA 0.338 55.154 54.840 -0.040 0.000 0.868 330 L CB 0.222 42.246 42.059 -0.059 0.000 1.006 330 L HN 0.267 nan 8.230 nan 0.000 0.454 331 D N -0.222 120.171 120.400 -0.012 0.000 2.259 331 D HA 0.005 4.644 4.640 -0.001 0.000 0.216 331 D C 0.665 176.955 176.300 -0.017 0.000 0.961 331 D CA 0.758 54.751 54.000 -0.013 0.000 0.878 331 D CB 0.178 40.978 40.800 -0.001 0.000 1.009 331 D HN 0.225 nan 8.370 nan 0.000 0.490 332 N N 1.588 120.279 118.700 -0.015 0.000 3.091 332 N HA 0.137 4.876 4.740 -0.001 0.000 0.255 332 N C -0.508 174.984 175.510 -0.030 0.000 1.204 332 N CA -0.227 52.812 53.050 -0.020 0.000 0.990 332 N CB 1.358 39.837 38.487 -0.014 0.000 1.260 332 N HN 0.071 nan 8.380 nan 0.000 0.502 333 L N 1.717 122.920 121.223 -0.034 0.000 2.369 333 L HA 0.132 4.472 4.340 -0.001 0.000 0.279 333 L C 0.139 176.983 176.870 -0.044 0.000 1.108 333 L CA 0.103 54.918 54.840 -0.042 0.000 0.852 333 L CB 0.143 42.181 42.059 -0.035 0.000 1.169 333 L HN 0.078 nan 8.230 nan 0.000 0.452 334 K N 3.956 124.317 120.400 -0.064 0.000 2.248 334 K HA 0.462 4.782 4.320 -0.001 0.000 0.281 334 K C -0.212 176.343 176.600 -0.074 0.000 1.054 334 K CA -0.350 55.895 56.287 -0.069 0.000 0.903 334 K CB 0.888 33.335 32.500 -0.088 0.000 1.077 334 K HN 0.741 nan 8.250 nan 0.000 0.474 335 T N -1.132 113.390 114.554 -0.054 0.000 2.906 335 T HA 0.408 4.758 4.350 -0.001 0.000 0.295 335 T C -0.317 174.351 174.700 -0.053 0.000 1.075 335 T CA -0.814 61.255 62.100 -0.051 0.000 1.005 335 T CB 1.784 70.645 68.868 -0.011 0.000 1.136 335 T HN 0.252 nan 8.240 nan 0.000 0.498 336 T N 2.053 116.570 114.554 -0.063 0.000 2.809 336 T HA 0.406 4.755 4.350 -0.001 0.000 0.296 336 T C -0.554 174.117 174.700 -0.048 0.000 1.015 336 T CA -0.588 61.478 62.100 -0.056 0.000 0.954 336 T CB 1.064 69.890 68.868 -0.070 0.000 0.950 336 T HN 0.795 nan 8.240 nan 0.000 0.450 337 E N 4.681 124.862 120.200 -0.031 0.000 2.014 337 E HA 0.292 4.641 4.350 -0.001 0.000 0.275 337 E C -0.671 175.912 176.600 -0.028 0.000 0.997 337 E CA -0.445 55.941 56.400 -0.023 0.000 0.804 337 E CB 0.350 30.048 29.700 -0.004 0.000 1.090 337 E HN 0.586 nan 8.360 nan 0.000 0.401 338 I N 3.676 124.220 120.570 -0.043 0.000 2.304 338 I HA 0.090 4.260 4.170 -0.001 0.000 0.291 338 I C 0.216 176.288 176.117 -0.075 0.000 1.018 338 I CA -0.484 60.781 61.300 -0.057 0.000 1.260 338 I CB 1.554 39.512 38.000 -0.070 0.000 1.390 338 I HN 0.394 nan 8.210 nan 0.000 0.475 339 S N 5.210 120.875 115.700 -0.059 0.000 2.498 339 S HA 0.375 4.844 4.470 -0.001 0.000 0.281 339 S C 0.566 174.994 174.600 -0.288 0.000 1.265 339 S CA -0.194 57.953 58.200 -0.089 0.000 1.071 339 S CB 1.034 64.279 63.200 0.075 0.000 0.894 339 S HN 0.797 nan 8.310 nan 0.000 0.491 340 A N 3.538 126.024 122.820 -0.557 0.000 2.522 340 A HA 0.814 5.134 4.320 -0.001 0.000 0.204 340 A C -0.191 176.847 177.584 -0.911 0.000 1.826 340 A CA -0.208 51.502 52.037 -0.545 0.000 1.652 340 A CB 0.155 18.960 19.000 -0.325 0.000 1.452 340 A HN 0.593 nan 8.150 nan 0.000 0.477 341 E N -0.177 119.629 120.200 -0.656 0.000 2.366 341 E HA 0.514 4.863 4.350 -0.001 0.000 0.278 341 E C -1.079 175.413 176.600 -0.180 0.000 0.923 341 E CA -0.524 55.608 56.400 -0.446 0.000 0.761 341 E CB 1.258 30.862 29.700 -0.161 0.000 1.231 341 E HN 0.437 nan 8.360 nan 0.000 0.443 342 R N 2.129 122.652 120.500 0.038 0.000 2.694 342 R HA 0.301 4.640 4.340 -0.001 0.000 0.268 342 R C -0.327 175.907 176.300 -0.110 0.000 1.061 342 R CA 0.278 56.269 56.100 -0.183 0.000 1.133 342 R CB 0.065 30.133 30.300 -0.388 0.000 1.020 342 R HN 0.674 nan 8.270 nan 0.000 0.475 343 F N -1.320 118.648 119.950 0.030 0.000 2.937 343 F HA -0.204 4.323 4.527 -0.001 0.000 0.290 343 F C -0.039 175.796 175.800 0.058 0.000 0.802 343 F CA -0.181 57.840 58.000 0.035 0.000 1.336 343 F CB -2.091 36.929 39.000 0.034 0.000 1.438 343 F HN 0.404 nan 8.300 nan 0.000 0.469 344 L N 0.357 121.643 121.223 0.106 0.000 2.525 344 L HA 0.146 4.486 4.340 -0.001 0.000 0.278 344 L C 1.378 178.373 176.870 0.209 0.000 1.218 344 L CA 0.690 55.590 54.840 0.100 0.000 0.878 344 L CB 0.542 42.617 42.059 0.027 0.000 1.127 344 L HN 0.365 nan 8.230 nan 0.000 0.492 345 H N 0.885 120.012 119.070 0.094 0.000 4.819 345 H HA 0.206 4.762 4.556 -0.001 0.000 0.100 345 H C -0.627 174.777 175.328 0.126 0.000 1.259 345 H CA 0.203 56.333 56.048 0.137 0.000 0.709 345 H CB 0.535 30.396 29.762 0.164 0.000 1.480 345 H HN 0.723 nan 8.280 nan 0.000 0.183 346 D N -0.077 120.325 120.400 0.005 0.000 2.442 346 D HA 0.566 5.205 4.640 -0.001 0.000 0.254 346 D C 0.369 176.703 176.300 0.057 0.000 1.069 346 D CA -0.326 53.661 54.000 -0.021 0.000 1.017 346 D CB 1.943 42.707 40.800 -0.061 0.000 1.172 346 D HN 0.708 nan 8.370 nan 0.000 0.561 347 G N -2.523 106.364 108.800 0.145 0.000 2.320 347 G HA2 0.602 4.561 3.960 -0.001 0.000 0.296 347 G HA3 0.602 4.561 3.960 -0.001 0.000 0.296 347 G C -1.220 173.887 174.900 0.346 0.000 1.306 347 G CA -0.354 44.841 45.100 0.158 0.000 0.836 347 G HN 0.852 nan 8.290 nan 0.000 0.517 348 G N -1.413 107.604 108.800 0.362 0.000 2.684 348 G HA2 0.658 4.618 3.960 -0.001 0.000 0.290 348 G HA3 0.658 4.618 3.960 -0.001 0.000 0.290 348 G C -0.945 174.270 174.900 0.525 0.000 1.425 348 G CA -0.889 44.538 45.100 0.544 0.000 0.822 348 G HN 0.708 nan 8.290 nan 0.000 0.482 349 L N 1.459 123.068 121.223 0.643 0.000 2.418 349 L HA 0.282 4.621 4.340 -0.001 0.000 0.265 349 L C 0.877 177.987 176.870 0.400 0.000 1.143 349 L CA -1.001 54.095 54.840 0.428 0.000 0.809 349 L CB 0.776 43.039 42.059 0.340 0.000 1.124 349 L HN 0.760 nan 8.230 nan 0.000 0.456 350 D N 1.546 122.121 120.400 0.291 0.000 2.346 350 D HA -0.035 4.604 4.640 -0.001 0.000 0.249 350 D C 1.161 177.586 176.300 0.209 0.000 1.308 350 D CA 0.071 54.243 54.000 0.287 0.000 0.987 350 D CB 0.738 41.719 40.800 0.302 0.000 1.114 350 D HN 0.620 nan 8.370 nan 0.000 0.529 351 G N -0.852 108.024 108.800 0.128 0.000 2.462 351 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 351 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 351 G C 1.504 176.313 174.900 -0.152 0.000 1.121 351 G CA 1.272 46.354 45.100 -0.030 0.000 0.758 351 G HN 0.592 nan 8.290 nan 0.000 0.559 352 S N -1.250 114.446 115.700 -0.005 0.000 2.558 352 S HA 0.057 4.527 4.470 -0.001 0.000 0.217 352 S C 1.018 175.672 174.600 0.089 0.000 0.975 352 S CA 0.790 58.999 58.200 0.015 0.000 0.912 352 S CB -0.480 62.804 63.200 0.140 0.000 0.776 352 S HN 0.671 nan 8.310 nan 0.000 0.526 353 H N -0.381 118.725 119.070 0.060 0.000 3.080 353 H HA -0.159 4.396 4.556 -0.001 0.000 0.254 353 H C 1.358 176.770 175.328 0.140 0.000 1.179 353 H CA 0.848 56.913 56.048 0.028 0.000 1.144 353 H CB -1.014 28.625 29.762 -0.205 0.000 1.261 353 H HN 0.508 nan 8.280 nan 0.000 0.333 354 R N 0.160 120.711 120.500 0.085 0.000 2.146 354 R HA 0.094 4.433 4.340 -0.001 0.000 0.206 354 R C -0.241 175.730 176.300 -0.547 0.000 1.049 354 R CA 0.519 56.305 56.100 -0.524 0.000 1.029 354 R CB 0.543 30.271 30.300 -0.953 0.000 0.949 354 R HN 0.154 nan 8.270 nan 0.000 0.471 355 Y N -0.136 120.165 120.300 0.001 0.000 2.341 355 Y HA 0.284 4.833 4.550 -0.001 0.000 0.337 355 Y C -0.724 175.184 175.900 0.014 0.000 1.014 355 Y CA -1.293 56.782 58.100 -0.042 0.000 1.111 355 Y CB 1.219 39.660 38.460 -0.032 0.000 1.194 355 Y HN -0.072 nan 8.280 nan 0.000 0.462 356 F N 5.222 125.127 119.950 -0.075 0.000 2.391 356 F HA 0.593 5.120 4.527 -0.001 0.000 0.359 356 F C -0.915 174.737 175.800 -0.246 0.000 1.122 356 F CA -1.670 56.259 58.000 -0.119 0.000 1.120 356 F CB 0.143 39.081 39.000 -0.104 0.000 1.142 356 F HN 0.332 nan 8.300 nan 0.000 0.483 357 I N 5.959 126.090 120.570 -0.730 0.000 2.355 357 I HA 0.325 4.494 4.170 -0.001 0.000 0.288 357 I C -0.111 175.356 176.117 -1.083 0.000 0.999 357 I CA -0.406 60.303 61.300 -0.985 0.000 1.163 357 I CB 1.746 38.953 38.000 -1.321 0.000 1.316 357 I HN 0.575 nan 8.210 nan 0.000 0.454 358 T N 4.716 118.727 114.554 -0.906 0.000 2.900 358 T HA 0.732 5.081 4.350 -0.001 0.000 0.295 358 T C -0.826 173.701 174.700 -0.289 0.000 1.044 358 T CA -0.514 61.207 62.100 -0.633 0.000 0.995 358 T CB 1.493 69.851 68.868 -0.850 0.000 1.072 358 T HN 0.607 nan 8.240 nan 0.000 0.473 359 A N 2.679 125.440 122.820 -0.100 0.000 2.309 359 A HA 0.710 5.029 4.320 -0.001 0.000 0.290 359 A C 0.574 178.175 177.584 0.028 0.000 1.206 359 A CA -0.336 51.694 52.037 -0.011 0.000 0.850 359 A CB 0.064 19.086 19.000 0.036 0.000 1.118 359 A HN 1.165 nan 8.150 nan 0.000 0.523 360 A N 3.589 126.423 122.820 0.024 0.000 3.016 360 A HA 0.364 4.683 4.320 -0.001 0.000 0.303 360 A C 1.087 178.747 177.584 0.128 0.000 1.507 360 A CA -0.301 51.785 52.037 0.083 0.000 1.196 360 A CB -0.755 18.270 19.000 0.041 0.000 1.169 360 A HN 0.986 nan 8.150 nan 0.000 0.544 361 N N 2.507 121.292 118.700 0.142 0.000 2.069 361 N HA -0.211 4.529 4.740 -0.001 0.000 0.191 361 N C 1.414 176.962 175.510 0.064 0.000 1.031 361 N CA 2.083 55.190 53.050 0.094 0.000 0.852 361 N CB -0.531 38.004 38.487 0.079 0.000 1.018 361 N HN 0.463 nan 8.380 nan 0.000 0.423 362 A N -0.042 122.801 122.820 0.039 0.000 2.121 362 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 362 A C 1.987 179.578 177.584 0.011 0.000 1.154 362 A CA 0.780 52.770 52.037 -0.079 0.000 0.679 362 A CB -0.367 18.376 19.000 -0.429 0.000 0.795 362 A HN 0.373 nan 8.150 nan 0.000 0.458 363 R N -0.839 119.724 120.500 0.104 0.000 2.432 363 R HA 0.095 4.435 4.340 -0.001 0.000 0.260 363 R C -0.306 176.042 176.300 0.080 0.000 0.935 363 R CA 0.042 56.206 56.100 0.107 0.000 1.080 363 R CB 0.211 30.610 30.300 0.165 0.000 1.155 363 R HN 0.441 nan 8.270 nan 0.000 0.531 364 N N 1.507 120.253 118.700 0.077 0.000 2.725 364 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 364 N C -0.920 174.637 175.510 0.077 0.000 1.103 364 N CA 1.317 54.419 53.050 0.087 0.000 0.707 364 N CB -0.625 37.906 38.487 0.073 0.000 1.043 364 N HN 0.172 nan 8.380 nan 0.000 0.553 365 K N 0.411 120.846 120.400 0.058 0.000 2.208 365 K HA 0.557 4.876 4.320 -0.001 0.000 0.247 365 K C 0.524 177.123 176.600 -0.002 0.000 0.953 365 K CA -0.600 55.703 56.287 0.026 0.000 0.837 365 K CB 1.742 34.246 32.500 0.007 0.000 1.131 365 K HN 0.053 nan 8.250 nan 0.000 0.431 366 L N 1.774 122.980 121.223 -0.029 0.000 2.296 366 L HA 0.419 4.758 4.340 -0.001 0.000 0.286 366 L C -0.388 176.377 176.870 -0.176 0.000 1.023 366 L CA -1.183 53.598 54.840 -0.099 0.000 0.812 366 L CB 1.706 43.723 42.059 -0.070 0.000 1.223 366 L HN 0.106 nan 8.230 nan 0.000 0.421 367 V N 4.319 124.077 119.914 -0.260 0.000 2.427 367 V HA 0.391 4.510 4.120 -0.001 0.000 0.286 367 V C -0.003 175.837 176.094 -0.423 0.000 1.034 367 V CA -0.609 61.511 62.300 -0.300 0.000 0.893 367 V CB 2.109 33.767 31.823 -0.274 0.000 0.982 367 V HN 0.411 nan 8.190 nan 0.000 0.452 368 V N 6.025 125.673 119.914 -0.443 0.000 2.384 368 V HA 0.511 4.630 4.120 -0.001 0.000 0.287 368 V C -0.327 175.499 176.094 -0.446 0.000 1.020 368 V CA -0.530 61.417 62.300 -0.588 0.000 0.850 368 V CB 1.634 32.861 31.823 -0.993 0.000 0.987 368 V HN 0.563 nan 8.190 nan 0.000 0.436 369 I N 3.309 123.706 120.570 -0.288 0.000 2.441 369 I HA 0.395 4.564 4.170 -0.001 0.000 0.295 369 I C -0.157 175.916 176.117 -0.074 0.000 0.994 369 I CA -0.560 60.657 61.300 -0.138 0.000 1.144 369 I CB 1.824 39.825 38.000 0.001 0.000 1.314 369 I HN 0.592 nan 8.210 nan 0.000 0.445 370 D N 4.147 124.501 120.400 -0.077 0.000 2.365 370 D HA 0.082 4.721 4.640 -0.001 0.000 0.237 370 D C 1.300 177.460 176.300 -0.233 0.000 1.190 370 D CA -0.109 53.796 54.000 -0.157 0.000 0.867 370 D CB 1.116 41.882 40.800 -0.056 0.000 1.050 370 D HN 0.695 nan 8.370 nan 0.000 0.491 371 T N 1.157 115.524 114.554 -0.311 0.000 3.035 371 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 371 T C 1.594 176.153 174.700 -0.234 0.000 1.109 371 T CA 0.797 62.761 62.100 -0.226 0.000 1.119 371 T CB 0.086 68.856 68.868 -0.163 0.000 0.900 371 T HN 0.369 nan 8.240 nan 0.000 0.503 372 K N 0.674 120.850 120.400 -0.372 0.000 2.031 372 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 372 K C 2.025 178.547 176.600 -0.130 0.000 1.049 372 K CA 1.094 57.239 56.287 -0.237 0.000 0.939 372 K CB 0.107 32.401 32.500 -0.342 0.000 0.717 372 K HN 0.197 nan 8.250 nan 0.000 0.438 373 E N -0.472 119.642 120.200 -0.142 0.000 2.447 373 E HA 0.043 4.393 4.350 -0.001 0.000 0.195 373 E C 0.564 177.114 176.600 -0.083 0.000 1.028 373 E CA 0.712 57.061 56.400 -0.085 0.000 0.876 373 E CB 0.645 30.308 29.700 -0.061 0.000 0.885 373 E HN 0.569 nan 8.360 nan 0.000 0.500 374 G N 2.151 110.889 108.800 -0.104 0.000 2.272 374 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.280 374 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.280 374 G C -0.092 174.760 174.900 -0.080 0.000 1.067 374 G CA 0.770 45.813 45.100 -0.095 0.000 0.902 374 G HN 0.173 nan 8.290 nan 0.000 0.500 375 K N -1.122 119.230 120.400 -0.081 0.000 2.508 375 K HA 0.574 4.894 4.320 -0.001 0.000 0.260 375 K C -0.147 176.397 176.600 -0.093 0.000 0.949 375 K CA -1.133 55.109 56.287 -0.074 0.000 0.834 375 K CB 2.395 34.860 32.500 -0.058 0.000 1.365 375 K HN 0.169 nan 8.250 nan 0.000 0.437 376 L N 2.645 123.807 121.223 -0.102 0.000 2.453 376 L HA 0.055 4.395 4.340 -0.001 0.000 0.272 376 L C 0.722 177.498 176.870 -0.156 0.000 1.182 376 L CA 0.090 54.845 54.840 -0.142 0.000 0.858 376 L CB 0.794 42.770 42.059 -0.139 0.000 1.120 376 L HN 0.664 nan 8.230 nan 0.000 0.474 377 V N 1.357 121.122 119.914 -0.247 0.000 3.612 377 V HA 0.704 4.823 4.120 -0.001 0.000 0.268 377 V C 0.359 176.266 176.094 -0.312 0.000 1.365 377 V CA 0.516 62.651 62.300 -0.274 0.000 1.044 377 V CB -0.132 31.487 31.823 -0.340 0.000 0.820 377 V HN 0.861 nan 8.190 nan 0.000 0.444 378 A N 0.080 122.692 122.820 -0.348 0.000 2.599 378 A HA 0.823 5.142 4.320 -0.001 0.000 0.294 378 A C -1.488 175.971 177.584 -0.208 0.000 1.055 378 A CA -0.444 51.448 52.037 -0.241 0.000 0.683 378 A CB 1.312 20.171 19.000 -0.236 0.000 1.278 378 A HN 0.337 nan 8.150 nan 0.000 0.412 379 I N 1.701 122.197 120.570 -0.124 0.000 2.497 379 I HA 0.420 4.590 4.170 -0.001 0.000 0.284 379 I C -1.009 175.078 176.117 -0.050 0.000 1.060 379 I CA -0.389 60.848 61.300 -0.104 0.000 1.071 379 I CB 1.947 39.890 38.000 -0.094 0.000 1.216 379 I HN 0.540 nan 8.210 nan 0.000 0.442 380 E N 4.560 124.736 120.200 -0.039 0.000 2.248 380 E HA 0.267 4.616 4.350 -0.001 0.000 0.267 380 E C -1.293 175.312 176.600 0.008 0.000 0.877 380 E CA -0.663 55.733 56.400 -0.006 0.000 0.759 380 E CB 2.988 32.694 29.700 0.011 0.000 1.182 380 E HN 0.476 nan 8.360 nan 0.000 0.418 381 D N 1.397 121.807 120.400 0.017 0.000 2.350 381 D HA 0.015 4.655 4.640 -0.001 0.000 0.249 381 D C 1.018 177.343 176.300 0.042 0.000 1.119 381 D CA 0.202 54.221 54.000 0.032 0.000 0.886 381 D CB 1.205 42.020 40.800 0.025 0.000 1.195 381 D HN 0.436 nan 8.370 nan 0.000 0.437 382 T N 0.608 115.209 114.554 0.078 0.000 3.055 382 T HA 0.147 4.497 4.350 -0.001 0.000 0.265 382 T C 1.495 176.218 174.700 0.039 0.000 1.111 382 T CA 0.764 62.928 62.100 0.107 0.000 1.118 382 T CB 0.080 69.118 68.868 0.283 0.000 0.909 382 T HN 0.663 nan 8.240 nan 0.000 0.501 383 G N 0.347 109.150 108.800 0.005 0.000 2.176 383 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.253 383 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.253 383 G C 0.375 175.199 174.900 -0.126 0.000 0.979 383 G CA -0.054 45.020 45.100 -0.044 0.000 0.641 383 G HN 1.085 nan 8.290 nan 0.000 0.530 384 G N -1.359 107.315 108.800 -0.210 0.000 2.667 384 G HA2 0.616 4.575 3.960 -0.001 0.000 0.310 384 G HA3 0.616 4.575 3.960 -0.001 0.000 0.310 384 G C -0.671 174.102 174.900 -0.211 0.000 1.259 384 G CA -0.444 44.347 45.100 -0.514 0.000 1.019 384 G HN 0.201 nan 8.290 nan 0.000 0.496 385 Q N 0.807 120.507 119.800 -0.166 0.000 2.372 385 Q HA 0.402 4.742 4.340 -0.001 0.000 0.259 385 Q C -0.546 175.544 176.000 0.151 0.000 0.993 385 Q CA -0.192 55.620 55.803 0.015 0.000 0.854 385 Q CB 1.127 29.852 28.738 -0.021 0.000 1.231 385 Q HN 0.711 nan 8.270 nan 0.000 0.462 386 T N 2.358 117.009 114.554 0.161 0.000 3.574 386 T HA -0.086 4.264 4.350 -0.001 0.000 0.406 386 T C -2.461 172.309 174.700 0.117 0.000 0.765 386 T CA -0.289 61.879 62.100 0.112 0.000 2.116 386 T CB -1.107 67.784 68.868 0.040 0.000 1.724 386 T HN 0.438 nan 8.240 nan 0.000 0.738 387 P HA 0.113 nan 4.420 nan 0.000 0.268 387 P C -0.253 176.987 177.300 -0.100 0.000 1.204 387 P CA 0.308 63.244 63.100 -0.273 0.000 0.768 387 P CB 0.504 32.055 31.700 -0.249 0.000 0.842 388 H N 5.669 124.585 119.070 -0.256 0.000 2.808 388 H HA 0.217 4.773 4.556 -0.001 0.000 0.268 388 H C -2.145 173.050 175.328 -0.222 0.000 1.306 388 H CA -1.902 54.019 56.048 -0.211 0.000 1.565 388 H CB 1.586 31.151 29.762 -0.329 0.000 1.632 388 H HN 0.214 nan 8.280 nan 0.000 0.525 389 P HA 0.079 nan 4.420 nan 0.000 0.235 389 P C 1.057 178.312 177.300 -0.075 0.000 1.177 389 P CA 1.469 64.467 63.100 -0.170 0.000 0.785 389 P CB 1.184 32.885 31.700 0.001 0.000 0.885 390 G N 1.790 110.497 108.800 -0.155 0.000 2.536 390 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.280 390 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.280 390 G C 0.941 175.917 174.900 0.127 0.000 1.152 390 G CA 0.399 45.616 45.100 0.195 0.000 0.970 390 G HN 0.285 nan 8.290 nan 0.000 0.549 391 R N 1.692 122.229 120.500 0.061 0.000 2.317 391 R HA 0.446 4.786 4.340 -0.001 0.000 0.208 391 R C 1.459 177.804 176.300 0.074 0.000 0.914 391 R CA 1.167 57.194 56.100 -0.122 0.000 1.060 391 R CB -0.018 29.836 30.300 -0.743 0.000 1.015 391 R HN 2.027 nan 8.270 nan 0.000 0.498 392 G N 0.517 109.327 108.800 0.016 0.000 2.681 392 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.220 392 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.220 392 G C -0.993 173.809 174.900 -0.162 0.000 1.353 392 G CA -0.499 44.389 45.100 -0.353 0.000 0.872 392 G HN 0.377 nan 8.290 nan 0.000 0.557 393 A N 0.142 122.729 122.820 -0.389 0.000 2.385 393 A HA 0.722 5.041 4.320 -0.001 0.000 0.290 393 A C -0.278 177.394 177.584 0.147 0.000 1.094 393 A CA -0.491 51.587 52.037 0.068 0.000 0.729 393 A CB 0.952 20.054 19.000 0.170 0.000 1.194 393 A HN 0.790 nan 8.150 nan 0.000 0.442 394 N N 1.807 120.692 118.700 0.310 0.000 2.456 394 N HA 0.787 5.526 4.740 -0.001 0.000 0.288 394 N C -0.915 174.796 175.510 0.334 0.000 1.059 394 N CA 0.288 53.505 53.050 0.278 0.000 0.946 394 N CB 1.551 40.195 38.487 0.262 0.000 1.150 394 N HN 0.668 nan 8.380 nan 0.000 0.479 395 F N -2.401 117.621 119.950 0.120 0.000 2.741 395 F HA 0.421 4.947 4.527 -0.001 0.000 0.311 395 F C -1.232 174.619 175.800 0.086 0.000 1.149 395 F CA -1.260 56.792 58.000 0.086 0.000 0.930 395 F CB 0.594 39.650 39.000 0.094 0.000 1.312 395 F HN -0.011 nan 8.300 nan 0.000 0.450 396 V N 2.880 122.949 119.914 0.259 0.000 2.339 396 V HA 0.152 4.271 4.120 -0.001 0.000 0.261 396 V C 0.225 176.488 176.094 0.283 0.000 1.058 396 V CA -0.313 62.075 62.300 0.146 0.000 0.897 396 V CB -0.170 31.711 31.823 0.097 0.000 1.052 396 V HN 0.834 nan 8.190 nan 0.000 0.480 397 H N 8.417 127.562 119.070 0.125 0.000 2.886 397 H HA 0.121 4.677 4.556 -0.001 0.000 0.329 397 H C -1.717 173.667 175.328 0.093 0.000 1.044 397 H CA -1.534 54.659 56.048 0.242 0.000 1.456 397 H CB 1.951 31.846 29.762 0.220 0.000 1.464 397 H HN 0.333 nan 8.280 nan 0.000 0.573 398 P HA -0.141 nan 4.420 nan 0.000 0.217 398 P C 1.195 178.523 177.300 0.047 0.000 1.148 398 P CA 2.240 65.317 63.100 -0.039 0.000 0.828 398 P CB 0.256 31.871 31.700 -0.141 0.000 0.783 399 T N -6.462 108.186 114.554 0.157 0.000 2.978 399 T HA 0.134 4.483 4.350 -0.001 0.000 0.248 399 T C 1.331 176.044 174.700 0.022 0.000 1.018 399 T CA 0.020 62.132 62.100 0.020 0.000 1.026 399 T CB -0.776 67.989 68.868 -0.172 0.000 1.032 399 T HN -0.166 nan 8.240 nan 0.000 0.485 400 F N 2.729 122.767 119.950 0.146 0.000 2.569 400 F HA 0.524 5.050 4.527 -0.001 0.000 0.295 400 F C 1.962 177.557 175.800 -0.341 0.000 1.115 400 F CA 0.034 57.937 58.000 -0.163 0.000 1.450 400 F CB -0.610 38.125 39.000 -0.442 0.000 1.107 400 F HN 0.612 nan 8.300 nan 0.000 0.563 401 G N -0.158 108.545 108.800 -0.162 0.000 2.587 401 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.212 401 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.212 401 G C -2.833 171.890 174.900 -0.294 0.000 1.327 401 G CA -1.289 43.465 45.100 -0.578 0.000 0.898 401 G HN -0.051 nan 8.290 nan 0.000 0.551 402 P HA 0.399 nan 4.420 nan 0.000 0.263 402 P C 0.247 177.404 177.300 -0.238 0.000 1.195 402 P CA 0.659 63.646 63.100 -0.189 0.000 0.762 402 P CB 0.910 32.536 31.700 -0.123 0.000 0.799 403 V N 1.211 120.960 119.914 -0.275 0.000 3.130 403 V HA 0.746 4.865 4.120 -0.001 0.000 0.310 403 V C -1.696 174.314 176.094 -0.140 0.000 1.158 403 V CA -1.273 60.861 62.300 -0.276 0.000 1.029 403 V CB 2.484 34.067 31.823 -0.400 0.000 1.057 403 V HN 0.583 nan 8.190 nan 0.000 0.436 404 W N 2.002 123.185 121.300 -0.195 0.000 2.739 404 W HA 0.859 5.519 4.660 -0.001 0.000 0.331 404 W C -0.420 176.087 176.519 -0.020 0.000 1.049 404 W CA -0.225 57.093 57.345 -0.045 0.000 1.234 404 W CB 1.849 31.345 29.460 0.059 0.000 1.404 404 W HN 1.037 nan 8.180 nan 0.000 0.477 405 A N 3.513 126.129 122.820 -0.341 0.000 2.337 405 A HA 0.803 5.122 4.320 -0.001 0.000 0.331 405 A C -0.936 176.170 177.584 -0.796 0.000 1.137 405 A CA -0.532 51.306 52.037 -0.332 0.000 0.807 405 A CB 1.909 20.912 19.000 0.004 0.000 1.250 405 A HN 0.514 nan 8.150 nan 0.000 0.468 406 T N 0.025 114.293 114.554 -0.476 0.000 2.909 406 T HA 0.645 4.995 4.350 -0.001 0.000 0.299 406 T C 0.050 174.581 174.700 -0.281 0.000 1.073 406 T CA 0.170 62.002 62.100 -0.447 0.000 0.999 406 T CB 1.087 69.739 68.868 -0.360 0.000 1.098 406 T HN 1.400 nan 8.240 nan 0.000 0.477 407 S N 2.630 118.191 115.700 -0.232 0.000 2.745 407 S HA 0.771 5.241 4.470 -0.001 0.000 0.292 407 S C -0.876 173.556 174.600 -0.280 0.000 1.127 407 S CA -0.595 57.528 58.200 -0.129 0.000 1.007 407 S CB 0.735 63.921 63.200 -0.024 0.000 1.165 407 S HN 0.829 nan 8.310 nan 0.000 0.544 408 H N -0.948 118.089 119.070 -0.054 0.000 2.690 408 H HA 0.487 5.042 4.556 -0.001 0.000 0.368 408 H C 0.408 175.699 175.328 -0.061 0.000 1.150 408 H CA -0.753 55.269 56.048 -0.043 0.000 1.174 408 H CB 1.447 31.184 29.762 -0.041 0.000 1.684 408 H HN 0.492 nan 8.280 nan 0.000 0.538 409 M N 0.746 120.365 119.600 0.032 0.000 2.334 409 M HA 0.062 4.542 4.480 -0.001 0.000 0.266 409 M C 1.832 178.129 176.300 -0.005 0.000 1.082 409 M CA 1.416 56.690 55.300 -0.044 0.000 1.141 409 M CB 0.241 32.774 32.600 -0.113 0.000 1.380 409 M HN 0.853 nan 8.290 nan 0.000 0.440 410 G N 0.379 109.199 108.800 0.033 0.000 2.939 410 G HA2 0.027 3.987 3.960 -0.001 0.000 0.210 410 G HA3 0.027 3.987 3.960 -0.001 0.000 0.210 410 G C -0.221 174.676 174.900 -0.006 0.000 1.160 410 G CA 0.206 45.311 45.100 0.008 0.000 0.770 410 G HN 0.539 nan 8.290 nan 0.000 0.543 411 D N -1.815 118.587 120.400 0.002 0.000 2.692 411 D HA 0.178 4.817 4.640 -0.001 0.000 0.303 411 D C -0.287 176.009 176.300 -0.007 0.000 1.278 411 D CA -0.497 53.486 54.000 -0.029 0.000 0.852 411 D CB 0.173 40.924 40.800 -0.082 0.000 1.375 411 D HN -0.054 nan 8.370 nan 0.000 0.453 412 D N -0.947 119.447 120.400 -0.011 0.000 2.319 412 D HA 0.084 4.724 4.640 -0.001 0.000 0.230 412 D C 0.048 176.356 176.300 0.014 0.000 1.094 412 D CA -0.160 53.847 54.000 0.012 0.000 0.856 412 D CB -0.487 40.333 40.800 0.032 0.000 0.915 412 D HN 0.394 nan 8.370 nan 0.000 0.517 413 S N -0.604 115.073 115.700 -0.038 0.000 2.584 413 S HA 0.497 4.966 4.470 -0.001 0.000 0.273 413 S C -0.068 174.535 174.600 0.006 0.000 1.311 413 S CA -0.831 57.320 58.200 -0.082 0.000 1.034 413 S CB 1.804 64.866 63.200 -0.230 0.000 0.939 413 S HN -0.020 nan 8.310 nan 0.000 0.513 414 V N 2.036 121.809 119.914 -0.235 0.000 2.448 414 V HA 0.759 4.878 4.120 -0.001 0.000 0.295 414 V C 0.292 176.098 176.094 -0.480 0.000 1.025 414 V CA -0.531 61.543 62.300 -0.378 0.000 0.859 414 V CB 0.996 32.385 31.823 -0.724 0.000 0.988 414 V HN 1.208 nan 8.190 nan 0.000 0.431 415 A N 5.994 128.705 122.820 -0.183 0.000 2.337 415 A HA 0.934 5.254 4.320 -0.001 0.000 0.329 415 A C -0.914 176.618 177.584 -0.086 0.000 1.146 415 A CA -0.604 51.364 52.037 -0.115 0.000 0.800 415 A CB 1.043 20.084 19.000 0.068 0.000 1.220 415 A HN 0.790 nan 8.150 nan 0.000 0.472 416 L N 2.497 123.683 121.223 -0.062 0.000 2.329 416 L HA 0.611 4.950 4.340 -0.001 0.000 0.279 416 L C -0.518 176.321 176.870 -0.052 0.000 1.014 416 L CA -0.388 54.435 54.840 -0.028 0.000 0.814 416 L CB 1.660 43.713 42.059 -0.009 0.000 1.257 416 L HN 0.713 nan 8.230 nan 0.000 0.424 417 I N 1.194 121.778 120.570 0.024 0.000 2.465 417 I HA 0.535 4.704 4.170 -0.001 0.000 0.291 417 I C 0.519 176.570 176.117 -0.111 0.000 1.014 417 I CA -0.372 60.924 61.300 -0.007 0.000 1.093 417 I CB 1.822 39.903 38.000 0.135 0.000 1.267 417 I HN 0.661 nan 8.210 nan 0.000 0.431 418 G N 3.248 111.893 108.800 -0.257 0.000 2.398 418 G HA2 0.293 4.253 3.960 -0.001 0.000 0.246 418 G HA3 0.293 4.253 3.960 -0.001 0.000 0.246 418 G C 0.478 174.999 174.900 -0.631 0.000 1.289 418 G CA 0.181 45.044 45.100 -0.394 0.000 0.869 418 G HN 0.736 nan 8.290 nan 0.000 0.543 419 T N -1.259 112.940 114.554 -0.591 0.000 3.296 419 T HA 0.240 4.589 4.350 -0.001 0.000 0.285 419 T C -0.131 174.179 174.700 -0.650 0.000 1.014 419 T CA -0.394 61.248 62.100 -0.764 0.000 0.920 419 T CB 0.556 69.330 68.868 -0.157 0.000 1.143 419 T HN 0.358 nan 8.240 nan 0.000 0.522 420 D N 2.075 122.106 120.400 -0.615 0.000 2.443 420 D HA 0.332 4.972 4.640 -0.001 0.000 0.281 420 D C -1.718 174.409 176.300 -0.289 0.000 1.210 420 D CA -2.333 51.491 54.000 -0.293 0.000 0.875 420 D CB 1.848 42.600 40.800 -0.079 0.000 1.125 420 D HN 0.015 nan 8.370 nan 0.000 0.503 421 P HA -0.103 nan 4.420 nan 0.000 0.218 421 P C 0.949 178.208 177.300 -0.069 0.000 1.149 421 P CA 0.952 63.920 63.100 -0.219 0.000 0.817 421 P CB 0.733 32.379 31.700 -0.091 0.000 0.785 422 E N -0.454 119.738 120.200 -0.012 0.000 2.076 422 E HA -0.008 4.341 4.350 -0.001 0.000 0.190 422 E C 2.295 178.885 176.600 -0.018 0.000 0.979 422 E CA 1.190 57.595 56.400 0.009 0.000 0.807 422 E CB -0.546 29.180 29.700 0.043 0.000 0.761 422 E HN 0.277 nan 8.360 nan 0.000 0.454 423 G N -0.271 108.525 108.800 -0.006 0.000 2.595 423 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.213 423 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.213 423 G C 0.268 175.054 174.900 -0.190 0.000 1.141 423 G CA 0.068 45.140 45.100 -0.047 0.000 0.806 423 G HN 0.159 nan 8.290 nan 0.000 0.530 424 H N -0.190 118.826 119.070 -0.091 0.000 2.439 424 H HA 0.311 4.867 4.556 -0.001 0.000 0.228 424 H C -1.833 173.412 175.328 -0.138 0.000 1.423 424 H CA -1.364 54.628 56.048 -0.094 0.000 1.386 424 H CB 1.713 31.419 29.762 -0.093 0.000 1.641 424 H HN 0.067 nan 8.280 nan 0.000 0.508 425 P HA -0.186 nan 4.420 nan 0.000 0.215 425 P C 1.203 178.456 177.300 -0.079 0.000 1.157 425 P CA 1.282 64.338 63.100 -0.073 0.000 0.874 425 P CB 0.519 32.190 31.700 -0.049 0.000 0.790 426 D N -1.432 118.940 120.400 -0.047 0.000 2.178 426 D HA -0.107 4.533 4.640 -0.001 0.000 0.201 426 D C 1.428 177.683 176.300 -0.076 0.000 0.980 426 D CA 0.938 54.911 54.000 -0.044 0.000 0.842 426 D CB -0.656 40.134 40.800 -0.016 0.000 0.948 426 D HN 0.117 nan 8.370 nan 0.000 0.472 427 N N 0.262 118.907 118.700 -0.091 0.000 2.463 427 N HA 0.052 4.791 4.740 -0.001 0.000 0.181 427 N C 0.198 175.535 175.510 -0.289 0.000 1.078 427 N CA 0.081 53.032 53.050 -0.165 0.000 0.902 427 N CB 0.017 38.426 38.487 -0.129 0.000 0.970 427 N HN 0.013 nan 8.380 nan 0.000 0.451 428 A N 0.127 122.728 122.820 -0.365 0.000 2.492 428 A HA 0.186 4.505 4.320 -0.001 0.000 0.254 428 A C -0.140 177.067 177.584 -0.628 0.000 1.091 428 A CA -0.210 51.374 52.037 -0.755 0.000 0.768 428 A CB -0.685 17.798 19.000 -0.862 0.000 1.028 428 A HN 0.511 nan 8.150 nan 0.000 0.498 429 W N 0.261 121.457 121.300 -0.175 0.000 4.141 429 W HA -0.214 4.446 4.660 -0.001 0.000 0.336 429 W C 0.329 176.768 176.519 -0.133 0.000 1.258 429 W CA 0.860 58.104 57.345 -0.168 0.000 0.747 429 W CB -1.636 27.718 29.460 -0.177 0.000 2.338 429 W HN 0.664 nan 8.180 nan 0.000 1.410 430 K N 0.549 120.921 120.400 -0.048 0.000 2.259 430 K HA 0.460 4.779 4.320 -0.001 0.000 0.252 430 K C 0.322 176.857 176.600 -0.108 0.000 0.936 430 K CA -1.250 54.997 56.287 -0.066 0.000 0.810 430 K CB 1.481 33.917 32.500 -0.107 0.000 1.143 430 K HN -0.243 nan 8.250 nan 0.000 0.427 431 I N 5.021 125.543 120.570 -0.080 0.000 2.494 431 I HA -0.034 4.136 4.170 -0.001 0.000 0.289 431 I C 1.112 177.115 176.117 -0.191 0.000 1.106 431 I CA 0.514 61.754 61.300 -0.099 0.000 1.369 431 I CB -0.190 37.783 38.000 -0.044 0.000 1.410 431 I HN 0.635 nan 8.210 nan 0.000 0.523 432 L N 3.885 124.906 121.223 -0.337 0.000 2.307 432 L HA 0.175 4.514 4.340 -0.001 0.000 0.211 432 L C 0.385 176.982 176.870 -0.456 0.000 1.099 432 L CA 0.687 55.147 54.840 -0.632 0.000 0.816 432 L CB -0.061 41.208 42.059 -1.316 0.000 0.952 432 L HN 0.562 nan 8.230 nan 0.000 0.455 433 D N -1.519 118.765 120.400 -0.193 0.000 2.663 433 D HA 0.336 4.975 4.640 -0.001 0.000 0.233 433 D C -1.546 174.777 176.300 0.038 0.000 1.240 433 D CA -0.148 53.892 54.000 0.065 0.000 0.774 433 D CB 2.265 43.265 40.800 0.332 0.000 1.443 433 D HN -0.245 nan 8.370 nan 0.000 0.441 434 S N 1.506 117.256 115.700 0.084 0.000 2.614 434 S HA 0.794 5.264 4.470 -0.001 0.000 0.275 434 S C -1.642 173.003 174.600 0.075 0.000 1.161 434 S CA -0.658 57.499 58.200 -0.071 0.000 0.969 434 S CB 0.045 63.215 63.200 -0.049 0.000 1.059 434 S HN 0.339 nan 8.310 nan 0.000 0.482 435 F N 2.152 122.125 119.950 0.038 0.000 2.645 435 F HA 0.843 5.370 4.527 -0.001 0.000 0.310 435 F C -3.077 172.781 175.800 0.098 0.000 1.102 435 F CA -2.362 55.683 58.000 0.075 0.000 0.952 435 F CB 0.671 39.725 39.000 0.090 0.000 1.326 435 F HN 0.261 nan 8.300 nan 0.000 0.456 436 P HA 0.506 nan 4.420 nan 0.000 0.282 436 P C -0.893 176.682 177.300 0.458 0.000 1.249 436 P CA 0.008 63.298 63.100 0.315 0.000 0.806 436 P CB 1.793 33.663 31.700 0.284 0.000 0.984 437 A N 2.535 125.469 122.820 0.191 0.000 3.944 437 A HA 0.426 4.745 4.320 -0.001 0.000 0.151 437 A C 1.589 178.951 177.584 -0.371 0.000 1.301 437 A CA -0.409 51.541 52.037 -0.146 0.000 1.020 437 A CB -0.660 18.346 19.000 0.009 0.000 1.627 437 A HN 0.446 nan 8.150 nan 0.000 0.661 438 L N -0.608 120.378 121.223 -0.394 0.000 2.093 438 L HA 0.256 4.595 4.340 -0.001 0.000 0.208 438 L C 1.259 178.112 176.870 -0.029 0.000 1.085 438 L CA 1.238 55.966 54.840 -0.186 0.000 0.755 438 L CB -0.275 41.687 42.059 -0.162 0.000 0.904 438 L HN 0.931 nan 8.230 nan 0.000 0.435 439 G N -2.176 106.607 108.800 -0.028 0.000 2.313 439 G HA2 0.335 4.294 3.960 -0.001 0.000 0.296 439 G HA3 0.335 4.294 3.960 -0.001 0.000 0.296 439 G C -0.743 174.154 174.900 -0.006 0.000 1.356 439 G CA -0.453 44.646 45.100 -0.001 0.000 0.833 439 G HN 0.136 nan 8.290 nan 0.000 0.552 440 G N -1.713 107.085 108.800 -0.004 0.000 2.667 440 G HA2 0.563 4.522 3.960 -0.001 0.000 0.250 440 G HA3 0.563 4.522 3.960 -0.001 0.000 0.250 440 G C 1.309 176.199 174.900 -0.015 0.000 1.212 440 G CA 1.260 46.356 45.100 -0.006 0.000 0.874 440 G HN 2.396 nan 8.290 nan 0.000 0.561 441 G N -1.590 107.196 108.800 -0.023 0.000 2.132 441 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.234 441 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.234 441 G C 0.580 175.449 174.900 -0.052 0.000 0.989 441 G CA 0.705 45.782 45.100 -0.040 0.000 0.676 441 G HN 1.350 nan 8.290 nan 0.000 0.522 442 S N -0.898 114.774 115.700 -0.047 0.000 2.576 442 S HA 0.654 5.123 4.470 -0.001 0.000 0.276 442 S C 1.549 176.051 174.600 -0.163 0.000 1.339 442 S CA 0.062 58.231 58.200 -0.051 0.000 1.039 442 S CB 0.887 64.081 63.200 -0.010 0.000 0.902 442 S HN 0.416 nan 8.310 nan 0.000 0.516 443 L N 2.413 123.514 121.223 -0.204 0.000 2.600 443 L HA 0.453 4.792 4.340 -0.001 0.000 0.213 443 L C -0.773 175.705 176.870 -0.654 0.000 1.045 443 L CA 0.144 54.638 54.840 -0.578 0.000 0.863 443 L CB 0.253 41.888 42.059 -0.706 0.000 1.189 443 L HN 0.520 nan 8.230 nan 0.000 0.484 444 F N -0.071 119.967 119.950 0.147 0.000 2.556 444 F HA 0.515 5.041 4.527 -0.001 0.000 0.314 444 F C -0.418 175.471 175.800 0.148 0.000 1.106 444 F CA -0.702 57.390 58.000 0.153 0.000 0.911 444 F CB 2.251 41.345 39.000 0.156 0.000 1.190 444 F HN -0.285 nan 8.300 nan 0.000 0.448 445 I N 2.979 123.721 120.570 0.286 0.000 2.530 445 I HA 0.660 4.829 4.170 -0.001 0.000 0.297 445 I C -1.298 174.992 176.117 0.288 0.000 1.011 445 I CA -0.643 60.802 61.300 0.242 0.000 1.107 445 I CB 1.610 39.665 38.000 0.092 0.000 1.285 445 I HN 0.587 nan 8.210 nan 0.000 0.436 446 K N 3.771 124.405 120.400 0.390 0.000 2.527 446 K HA 0.669 4.988 4.320 -0.001 0.000 0.260 446 K C -1.162 175.806 176.600 0.613 0.000 0.937 446 K CA -0.427 56.135 56.287 0.458 0.000 0.826 446 K CB 2.185 34.939 32.500 0.423 0.000 1.359 446 K HN 0.655 nan 8.250 nan 0.000 0.434 447 T N 0.562 115.436 114.554 0.534 0.000 2.671 447 T HA 0.479 4.829 4.350 -0.001 0.000 0.300 447 T C -2.158 172.530 174.700 -0.019 0.000 1.238 447 T CA -0.464 61.875 62.100 0.398 0.000 1.020 447 T CB 0.756 69.792 68.868 0.280 0.000 1.503 447 T HN 0.577 nan 8.240 nan 0.000 0.497 448 H N 0.108 118.938 119.070 -0.400 0.000 3.046 448 H HA 0.349 4.905 4.556 -0.001 0.000 0.363 448 H C -2.408 172.800 175.328 -0.200 0.000 1.203 448 H CA -1.502 54.255 56.048 -0.485 0.000 1.169 448 H CB 2.488 31.551 29.762 -1.165 0.000 1.851 448 H HN 0.326 nan 8.280 nan 0.000 0.546 449 P HA -0.086 nan 4.420 nan 0.000 0.219 449 P C 0.660 177.986 177.300 0.044 0.000 1.146 449 P CA 1.070 64.084 63.100 -0.144 0.000 0.808 449 P CB 0.412 31.981 31.700 -0.218 0.000 0.779 450 N N -1.469 117.402 118.700 0.286 0.000 2.336 450 N HA 0.026 4.765 4.740 -0.001 0.000 0.189 450 N C 0.438 176.037 175.510 0.148 0.000 1.113 450 N CA 0.415 53.595 53.050 0.217 0.000 0.858 450 N CB -0.009 38.619 38.487 0.235 0.000 0.970 450 N HN 0.075 nan 8.380 nan 0.000 0.471 451 S N 0.248 116.026 115.700 0.130 0.000 2.593 451 S HA 0.217 4.686 4.470 -0.001 0.000 0.297 451 S C 0.731 175.337 174.600 0.010 0.000 1.112 451 S CA -0.648 57.633 58.200 0.136 0.000 1.043 451 S CB 1.360 64.732 63.200 0.286 0.000 1.054 451 S HN 0.288 nan 8.310 nan 0.000 0.516 452 Q N 1.791 121.489 119.800 -0.169 0.000 2.247 452 Q HA 0.236 4.575 4.340 -0.001 0.000 0.204 452 Q C -1.121 174.612 176.000 -0.445 0.000 0.872 452 Q CA -0.143 55.450 55.803 -0.349 0.000 0.951 452 Q CB 0.006 28.461 28.738 -0.471 0.000 1.099 452 Q HN 0.632 nan 8.270 nan 0.000 0.501 453 Y N 0.604 120.949 120.300 0.075 0.000 2.446 453 Y HA 0.530 5.079 4.550 -0.001 0.000 0.338 453 Y C -0.788 175.130 175.900 0.029 0.000 1.055 453 Y CA -1.754 56.336 58.100 -0.017 0.000 1.101 453 Y CB 1.777 40.154 38.460 -0.137 0.000 1.221 453 Y HN 0.063 nan 8.280 nan 0.000 0.460 454 L N 3.706 125.010 121.223 0.135 0.000 2.316 454 L HA 0.527 4.866 4.340 -0.001 0.000 0.280 454 L C -1.900 175.132 176.870 0.270 0.000 1.006 454 L CA -0.826 54.147 54.840 0.220 0.000 0.836 454 L CB 0.146 42.268 42.059 0.105 0.000 1.221 454 L HN 0.452 nan 8.230 nan 0.000 0.418 455 Y N 4.147 124.684 120.300 0.395 0.000 2.330 455 Y HA 0.653 5.202 4.550 -0.001 0.000 0.336 455 Y C -0.120 175.978 175.900 0.331 0.000 1.036 455 Y CA -0.736 57.586 58.100 0.370 0.000 1.125 455 Y CB 1.760 40.507 38.460 0.479 0.000 1.194 455 Y HN 0.270 nan 8.280 nan 0.000 0.469 456 V N 3.810 123.946 119.914 0.371 0.000 2.482 456 V HA 0.259 4.379 4.120 -0.001 0.000 0.295 456 V C -0.629 175.561 176.094 0.160 0.000 1.026 456 V CA -1.087 61.370 62.300 0.263 0.000 0.856 456 V CB 1.349 33.309 31.823 0.229 0.000 1.001 456 V HN 0.811 nan 8.190 nan 0.000 0.424 457 D N 4.003 124.518 120.400 0.193 0.000 2.451 457 D HA 0.675 5.314 4.640 -0.001 0.000 0.259 457 D C 0.286 176.621 176.300 0.059 0.000 1.201 457 D CA -0.421 53.652 54.000 0.123 0.000 1.028 457 D CB 1.668 42.603 40.800 0.225 0.000 1.095 457 D HN 0.694 nan 8.370 nan 0.000 0.539 458 A N -0.562 122.279 122.820 0.035 0.000 2.897 458 A HA 0.300 4.620 4.320 -0.001 0.000 0.230 458 A C 1.083 178.679 177.584 0.020 0.000 0.896 458 A CA -0.392 51.650 52.037 0.007 0.000 1.114 458 A CB -0.635 18.350 19.000 -0.026 0.000 1.230 458 A HN 0.462 nan 8.150 nan 0.000 0.481 459 T N 0.772 115.366 114.554 0.066 0.000 2.649 459 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 459 T C 1.420 176.156 174.700 0.060 0.000 1.036 459 T CA 1.976 64.142 62.100 0.110 0.000 1.157 459 T CB -0.315 68.684 68.868 0.219 0.000 0.861 459 T HN 0.481 nan 8.240 nan 0.000 0.445 460 L N 0.719 121.957 121.223 0.024 0.000 2.611 460 L HA 0.213 4.553 4.340 -0.001 0.000 0.229 460 L C 1.067 177.923 176.870 -0.024 0.000 1.137 460 L CA -0.373 54.465 54.840 -0.003 0.000 0.901 460 L CB -0.440 41.612 42.059 -0.011 0.000 1.098 460 L HN 0.238 nan 8.230 nan 0.000 0.456 461 N N 2.199 120.886 118.700 -0.021 0.000 2.454 461 N HA 0.016 4.755 4.740 -0.001 0.000 0.254 461 N C -1.542 173.947 175.510 -0.035 0.000 1.228 461 N CA -0.852 52.182 53.050 -0.027 0.000 0.900 461 N CB 1.550 40.023 38.487 -0.024 0.000 1.089 461 N HN -0.063 nan 8.380 nan 0.000 0.449 462 P HA 0.014 nan 4.420 nan 0.000 0.229 462 P C -0.359 176.918 177.300 -0.039 0.000 1.160 462 P CA 0.950 64.026 63.100 -0.040 0.000 0.777 462 P CB 0.405 32.084 31.700 -0.036 0.000 0.814 463 E N -0.084 120.095 120.200 -0.034 0.000 2.167 463 E HA 0.304 4.653 4.350 -0.001 0.000 0.284 463 E C 1.114 177.690 176.600 -0.040 0.000 1.016 463 E CA -0.289 56.090 56.400 -0.034 0.000 0.817 463 E CB 1.563 31.246 29.700 -0.028 0.000 1.080 463 E HN -0.042 nan 8.360 nan 0.000 0.397 464 A N 4.641 127.435 122.820 -0.044 0.000 1.917 464 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 464 A C 1.740 179.292 177.584 -0.053 0.000 1.182 464 A CA 1.318 53.326 52.037 -0.049 0.000 0.633 464 A CB -0.180 18.791 19.000 -0.048 0.000 0.819 464 A HN 0.545 nan 8.150 nan 0.000 0.448 465 E N -0.196 119.973 120.200 -0.051 0.000 2.097 465 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 465 E C 1.990 178.551 176.600 -0.066 0.000 1.000 465 E CA 1.512 57.876 56.400 -0.060 0.000 0.804 465 E CB -0.367 29.304 29.700 -0.048 0.000 0.740 465 E HN 0.771 nan 8.360 nan 0.000 0.454 466 I N 1.056 121.595 120.570 -0.052 0.000 2.333 466 I HA -0.196 3.973 4.170 -0.001 0.000 0.246 466 I C 2.624 178.708 176.117 -0.055 0.000 1.106 466 I CA 1.040 62.310 61.300 -0.051 0.000 1.411 466 I CB -0.288 37.693 38.000 -0.033 0.000 1.082 466 I HN 0.044 nan 8.210 nan 0.000 0.420 467 S N 0.825 116.498 115.700 -0.045 0.000 2.399 467 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 467 S C 1.888 176.467 174.600 -0.034 0.000 1.022 467 S CA 1.098 59.280 58.200 -0.030 0.000 0.983 467 S CB -0.900 62.282 63.200 -0.030 0.000 0.803 467 S HN 0.466 nan 8.310 nan 0.000 0.480 468 G N 0.185 108.948 108.800 -0.061 0.000 3.233 468 G HA2 0.491 4.450 3.960 -0.001 0.000 0.227 468 G HA3 0.491 4.450 3.960 -0.001 0.000 0.227 468 G C -0.007 174.807 174.900 -0.142 0.000 1.175 468 G CA -0.249 44.804 45.100 -0.079 0.000 0.781 468 G HN 0.478 nan 8.290 nan 0.000 0.542 469 S N -1.534 114.074 115.700 -0.154 0.000 2.667 469 S HA 0.734 5.203 4.470 -0.001 0.000 0.292 469 S C -1.008 173.453 174.600 -0.232 0.000 1.126 469 S CA -0.519 57.546 58.200 -0.226 0.000 0.881 469 S CB 2.626 65.711 63.200 -0.193 0.000 1.132 469 S HN -0.034 nan 8.310 nan 0.000 0.492 470 V N 1.104 120.841 119.914 -0.294 0.000 2.709 470 V HA 0.763 4.883 4.120 -0.001 0.000 0.308 470 V C -0.259 175.719 176.094 -0.193 0.000 1.062 470 V CA -0.841 61.302 62.300 -0.261 0.000 0.901 470 V CB 1.686 33.229 31.823 -0.467 0.000 1.003 470 V HN 1.032 nan 8.190 nan 0.000 0.425 471 A N 3.990 126.700 122.820 -0.184 0.000 2.309 471 A HA 0.804 5.124 4.320 -0.001 0.000 0.298 471 A C -0.619 176.839 177.584 -0.211 0.000 1.165 471 A CA -0.383 51.472 52.037 -0.304 0.000 0.821 471 A CB 0.894 19.466 19.000 -0.713 0.000 1.102 471 A HN 0.831 nan 8.150 nan 0.000 0.500 472 V N 2.761 122.509 119.914 -0.277 0.000 2.443 472 V HA 0.436 4.555 4.120 -0.001 0.000 0.293 472 V C -1.010 174.918 176.094 -0.277 0.000 1.021 472 V CA -0.302 61.819 62.300 -0.299 0.000 0.848 472 V CB 0.735 32.293 31.823 -0.441 0.000 0.998 472 V HN 0.710 nan 8.190 nan 0.000 0.424 473 F N 1.913 121.875 119.950 0.021 0.000 2.422 473 F HA 0.479 5.006 4.527 -0.001 0.000 0.333 473 F C 0.528 176.393 175.800 0.109 0.000 1.095 473 F CA -0.590 57.457 58.000 0.078 0.000 1.038 473 F CB 1.228 40.275 39.000 0.079 0.000 1.156 473 F HN 0.426 nan 8.300 nan 0.000 0.483 474 D N 3.189 123.756 120.400 0.279 0.000 2.380 474 D HA 0.222 4.861 4.640 -0.001 0.000 0.230 474 D C 1.099 177.397 176.300 -0.003 0.000 1.154 474 D CA 0.126 54.235 54.000 0.183 0.000 0.859 474 D CB 0.554 41.459 40.800 0.175 0.000 1.045 474 D HN 0.498 nan 8.370 nan 0.000 0.495 475 I N 3.156 123.649 120.570 -0.127 0.000 2.264 475 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 475 I C 2.227 178.236 176.117 -0.178 0.000 1.111 475 I CA 0.957 62.119 61.300 -0.229 0.000 1.382 475 I CB 0.020 37.794 38.000 -0.377 0.000 1.060 475 I HN 0.329 nan 8.210 nan 0.000 0.418 476 K N 0.690 120.998 120.400 -0.154 0.000 2.280 476 K HA -0.092 4.228 4.320 -0.001 0.000 0.202 476 K C 1.919 178.456 176.600 -0.104 0.000 1.047 476 K CA 1.294 57.509 56.287 -0.121 0.000 0.942 476 K CB -0.134 32.301 32.500 -0.109 0.000 0.739 476 K HN 0.339 nan 8.250 nan 0.000 0.457 477 A N 0.596 123.365 122.820 -0.086 0.000 2.238 477 A HA 0.125 4.445 4.320 -0.001 0.000 0.210 477 A C 0.751 178.282 177.584 -0.089 0.000 1.179 477 A CA -0.072 51.926 52.037 -0.064 0.000 0.827 477 A CB -0.130 18.856 19.000 -0.023 0.000 0.856 477 A HN 0.128 nan 8.150 nan 0.000 0.488 478 M N 0.683 120.193 119.600 -0.150 0.000 2.228 478 M HA 0.124 4.603 4.480 -0.001 0.000 0.351 478 M C 1.461 177.647 176.300 -0.191 0.000 1.233 478 M CA 0.621 55.811 55.300 -0.184 0.000 1.129 478 M CB 1.006 33.425 32.600 -0.302 0.000 1.604 478 M HN 0.449 nan 8.290 nan 0.000 0.457 479 T N -2.362 112.146 114.554 -0.075 0.000 3.026 479 T HA 0.334 4.683 4.350 -0.001 0.000 0.245 479 T C 1.280 175.930 174.700 -0.082 0.000 1.004 479 T CA 0.477 62.538 62.100 -0.066 0.000 1.069 479 T CB 0.327 69.170 68.868 -0.042 0.000 1.005 479 T HN 0.954 nan 8.240 nan 0.000 0.472 480 G N 2.675 111.437 108.800 -0.062 0.000 2.141 480 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.231 480 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.231 480 G C 0.404 175.299 174.900 -0.008 0.000 0.984 480 G CA 0.548 45.529 45.100 -0.199 0.000 0.660 480 G HN 0.725 nan 8.290 nan 0.000 0.525 481 D N -0.257 120.156 120.400 0.022 0.000 2.347 481 D HA 0.338 4.977 4.640 -0.001 0.000 0.215 481 D C 1.983 178.328 176.300 0.075 0.000 0.976 481 D CA 1.260 55.284 54.000 0.040 0.000 0.884 481 D CB -0.508 40.306 40.800 0.023 0.000 0.915 481 D HN 1.641 nan 8.370 nan 0.000 0.526 482 G N -0.115 108.753 108.800 0.113 0.000 2.213 482 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.226 482 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.226 482 G C 0.479 175.448 174.900 0.115 0.000 0.992 482 G CA 0.342 45.520 45.100 0.131 0.000 0.632 482 G HN 0.837 nan 8.290 nan 0.000 0.511 483 S N 0.431 116.182 115.700 0.085 0.000 2.608 483 S HA 0.525 4.995 4.470 -0.001 0.000 0.261 483 S C -0.356 174.292 174.600 0.080 0.000 1.314 483 S CA -0.062 58.181 58.200 0.072 0.000 0.992 483 S CB 1.420 64.645 63.200 0.042 0.000 0.935 483 S HN 0.170 nan 8.310 nan 0.000 0.564 484 D N 2.555 123.006 120.400 0.085 0.000 2.277 484 D HA 0.418 5.058 4.640 -0.001 0.000 0.249 484 D C -2.279 174.036 176.300 0.025 0.000 1.134 484 D CA -1.223 52.837 54.000 0.099 0.000 0.863 484 D CB 0.694 41.608 40.800 0.190 0.000 1.143 484 D HN 0.390 nan 8.370 nan 0.000 0.458 485 P HA 0.058 nan 4.420 nan 0.000 0.268 485 P C -0.041 177.358 177.300 0.166 0.000 1.204 485 P CA -0.026 63.038 63.100 -0.061 0.000 0.768 485 P CB 0.818 32.333 31.700 -0.309 0.000 0.842 486 E N 1.620 121.863 120.200 0.072 0.000 2.374 486 E HA 0.382 4.732 4.350 -0.001 0.000 0.260 486 E C -0.345 176.214 176.600 -0.068 0.000 1.101 486 E CA -0.217 56.151 56.400 -0.054 0.000 0.907 486 E CB 0.295 29.923 29.700 -0.121 0.000 1.014 486 E HN 0.424 nan 8.360 nan 0.000 0.427 487 F N -1.115 118.660 119.950 -0.290 0.000 2.588 487 F HA 0.539 5.065 4.527 -0.001 0.000 0.314 487 F C -0.560 175.037 175.800 -0.339 0.000 1.069 487 F CA -1.442 56.215 58.000 -0.572 0.000 0.931 487 F CB 1.002 39.293 39.000 -1.181 0.000 1.260 487 F HN 0.113 nan 8.300 nan 0.000 0.465 488 K N 0.948 121.283 120.400 -0.107 0.000 2.143 488 K HA 0.522 4.841 4.320 -0.001 0.000 0.272 488 K C -1.010 175.587 176.600 -0.005 0.000 1.001 488 K CA -0.420 55.807 56.287 -0.100 0.000 0.915 488 K CB 1.351 33.772 32.500 -0.132 0.000 1.047 488 K HN 0.885 nan 8.250 nan 0.000 0.458 489 T N 5.020 119.560 114.554 -0.024 0.000 2.743 489 T HA 0.310 4.659 4.350 -0.001 0.000 0.292 489 T C -0.261 174.327 174.700 -0.187 0.000 0.972 489 T CA -0.590 61.480 62.100 -0.049 0.000 0.967 489 T CB 0.255 69.118 68.868 -0.009 0.000 0.926 489 T HN 0.398 nan 8.240 nan 0.000 0.459 490 L N 6.413 127.470 121.223 -0.277 0.000 2.264 490 L HA 0.362 4.701 4.340 -0.001 0.000 0.289 490 L C -1.826 174.630 176.870 -0.690 0.000 1.044 490 L CA -2.244 52.279 54.840 -0.528 0.000 0.807 490 L CB 1.102 42.894 42.059 -0.444 0.000 1.192 490 L HN 0.351 nan 8.230 nan 0.000 0.425 491 P HA 0.098 nan 4.420 nan 0.000 0.225 491 P C 0.976 177.763 177.300 -0.855 0.000 1.813 491 P CA -0.319 62.327 63.100 -0.757 0.000 1.013 491 P CB 0.236 31.552 31.700 -0.640 0.000 1.961 492 I N 1.416 121.617 120.570 -0.616 0.000 2.127 492 I HA -0.254 3.916 4.170 -0.001 0.000 0.241 492 I C 2.345 178.391 176.117 -0.119 0.000 1.075 492 I CA 1.690 62.795 61.300 -0.324 0.000 1.334 492 I CB -1.958 35.873 38.000 -0.281 0.000 1.040 492 I HN 0.151 nan 8.210 nan 0.000 0.405 493 A N 0.265 123.009 122.820 -0.127 0.000 1.902 493 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 493 A C 2.393 179.958 177.584 -0.032 0.000 1.181 493 A CA 1.842 53.849 52.037 -0.051 0.000 0.623 493 A CB -0.755 18.213 19.000 -0.053 0.000 0.818 493 A HN 0.546 nan 8.150 nan 0.000 0.443 494 E N -1.158 118.992 120.200 -0.084 0.000 2.085 494 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 494 E C 1.753 178.412 176.600 0.098 0.000 0.994 494 E CA 1.441 57.820 56.400 -0.034 0.000 0.801 494 E CB -0.239 29.400 29.700 -0.102 0.000 0.743 494 E HN 0.763 nan 8.360 nan 0.000 0.453 495 W N 0.319 121.578 121.300 -0.068 0.000 2.350 495 W HA -0.062 4.597 4.660 -0.001 0.000 0.289 495 W C 2.356 178.820 176.519 -0.093 0.000 1.215 495 W CA 1.126 58.423 57.345 -0.080 0.000 1.236 495 W CB -0.983 28.425 29.460 -0.087 0.000 1.130 495 W HN 0.215 nan 8.180 nan 0.000 0.541 496 A N -0.456 122.448 122.820 0.140 0.000 2.119 496 A HA 0.314 4.634 4.320 -0.001 0.000 0.216 496 A C 1.833 179.421 177.584 0.007 0.000 1.152 496 A CA 1.387 53.444 52.037 0.033 0.000 0.708 496 A CB -0.887 18.125 19.000 0.020 0.000 0.805 496 A HN 0.589 nan 8.150 nan 0.000 0.460 497 G N -0.753 108.062 108.800 0.025 0.000 2.225 497 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.264 497 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.264 497 G C -0.115 174.783 174.900 -0.003 0.000 1.060 497 G CA 0.448 45.552 45.100 0.007 0.000 0.833 497 G HN 0.624 nan 8.290 nan 0.000 0.498 498 I N 0.604 121.174 120.570 -0.001 0.000 2.439 498 I HA 0.418 4.587 4.170 -0.001 0.000 0.283 498 I C 1.175 177.286 176.117 -0.010 0.000 1.023 498 I CA -0.225 61.072 61.300 -0.005 0.000 1.100 498 I CB 1.850 39.851 38.000 0.001 0.000 1.238 498 I HN 0.182 nan 8.210 nan 0.000 0.445 499 T N -0.120 114.426 114.554 -0.013 0.000 2.971 499 T HA 0.113 4.462 4.350 -0.001 0.000 0.252 499 T C 0.647 175.334 174.700 -0.021 0.000 1.022 499 T CA -0.271 61.818 62.100 -0.019 0.000 0.980 499 T CB -0.051 68.805 68.868 -0.019 0.000 1.044 499 T HN 0.661 nan 8.240 nan 0.000 0.501 500 E N 1.877 122.067 120.200 -0.017 0.000 2.461 500 E HA 0.357 4.707 4.350 -0.001 0.000 0.263 500 E C 1.289 177.874 176.600 -0.024 0.000 1.143 500 E CA 0.022 56.411 56.400 -0.017 0.000 0.994 500 E CB -0.512 29.181 29.700 -0.011 0.000 0.973 500 E HN 0.407 nan 8.360 nan 0.000 0.457 501 G N 1.785 110.568 108.800 -0.027 0.000 2.632 501 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.322 501 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.322 501 G C -0.154 174.716 174.900 -0.051 0.000 1.326 501 G CA 0.868 45.945 45.100 -0.039 0.000 0.986 501 G HN 0.835 nan 8.290 nan 0.000 0.541 502 Q N 0.829 120.586 119.800 -0.071 0.000 3.021 502 Q HA 0.414 4.754 4.340 -0.001 0.000 0.234 502 Q C -2.663 173.280 176.000 -0.095 0.000 0.930 502 Q CA -1.707 54.049 55.803 -0.080 0.000 0.714 502 Q CB 1.873 30.556 28.738 -0.092 0.000 1.325 502 Q HN 0.521 nan 8.270 nan 0.000 0.473 503 P HA 0.047 nan 4.420 nan 0.000 0.267 503 P C -0.949 176.332 177.300 -0.031 0.000 1.205 503 P CA 0.168 63.247 63.100 -0.036 0.000 0.765 503 P CB 0.619 32.319 31.700 0.001 0.000 0.828 504 R N 1.904 122.401 120.500 -0.006 0.000 2.393 504 R HA 0.435 4.775 4.340 -0.001 0.000 0.315 504 R C -0.534 175.887 176.300 0.202 0.000 0.952 504 R CA -1.064 55.070 56.100 0.057 0.000 0.842 504 R CB 1.577 31.875 30.300 -0.003 0.000 1.163 504 R HN 0.263 nan 8.270 nan 0.000 0.450 505 V N 4.153 124.150 119.914 0.138 0.000 2.555 505 V HA 0.239 4.358 4.120 -0.001 0.000 0.286 505 V C -0.042 176.202 176.094 0.249 0.000 1.044 505 V CA -0.132 62.264 62.300 0.160 0.000 1.026 505 V CB 1.421 33.258 31.823 0.022 0.000 0.981 505 V HN 0.477 nan 8.190 nan 0.000 0.480 506 V N 5.644 125.747 119.914 0.314 0.000 2.851 506 V HA 0.525 4.644 4.120 -0.001 0.000 0.307 506 V C -0.490 175.777 176.094 0.289 0.000 1.129 506 V CA -0.353 62.160 62.300 0.356 0.000 0.932 506 V CB 1.723 33.777 31.823 0.385 0.000 1.024 506 V HN 1.074 nan 8.190 nan 0.000 0.426 507 Q N 3.269 123.259 119.800 0.316 0.000 2.779 507 Q HA -0.129 4.211 4.340 -0.001 0.000 0.160 507 Q C -0.078 175.866 176.000 -0.093 0.000 1.477 507 Q CA 0.790 56.589 55.803 -0.006 0.000 0.547 507 Q CB -0.854 27.512 28.738 -0.619 0.000 0.695 507 Q HN 1.479 nan 8.270 nan 0.000 0.316 508 G N 3.123 111.860 108.800 -0.105 0.000 2.432 508 G HA2 0.380 4.340 3.960 -0.001 0.000 0.257 508 G HA3 0.380 4.340 3.960 -0.001 0.000 0.257 508 G C -0.592 174.063 174.900 -0.409 0.000 1.238 508 G CA 0.156 44.835 45.100 -0.702 0.000 0.838 508 G HN 0.547 nan 8.290 nan 0.000 0.547 509 E N 0.936 120.866 120.200 -0.449 0.000 2.291 509 E HA 0.511 4.860 4.350 -0.001 0.000 0.276 509 E C -1.319 175.207 176.600 -0.123 0.000 0.896 509 E CA -0.703 55.590 56.400 -0.179 0.000 0.774 509 E CB 0.918 30.506 29.700 -0.187 0.000 1.227 509 E HN 0.241 nan 8.360 nan 0.000 0.413 510 F N 2.851 122.780 119.950 -0.034 0.000 2.370 510 F HA 0.350 4.876 4.527 -0.001 0.000 0.324 510 F C 1.277 177.067 175.800 -0.017 0.000 1.116 510 F CA -0.446 57.560 58.000 0.010 0.000 1.123 510 F CB 0.624 39.629 39.000 0.007 0.000 1.238 510 F HN 0.526 nan 8.300 nan 0.000 0.536 511 N N 1.197 120.079 118.700 0.304 0.000 2.327 511 N HA 0.038 4.778 4.740 -0.001 0.000 0.257 511 N C 0.681 176.225 175.510 0.056 0.000 1.281 511 N CA -0.444 52.729 53.050 0.204 0.000 0.942 511 N CB 0.252 38.947 38.487 0.347 0.000 1.199 511 N HN 0.684 nan 8.380 nan 0.000 0.532 512 K N -0.841 119.570 120.400 0.018 0.000 2.103 512 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 512 K C 0.187 176.768 176.600 -0.032 0.000 1.048 512 K CA 1.546 57.834 56.287 0.002 0.000 0.930 512 K CB -0.089 32.359 32.500 -0.087 0.000 0.716 512 K HN 0.482 nan 8.250 nan 0.000 0.444 513 D N -0.658 119.716 120.400 -0.043 0.000 2.347 513 D HA 0.016 4.656 4.640 -0.001 0.000 0.213 513 D C 0.866 177.069 176.300 -0.161 0.000 0.985 513 D CA 1.088 55.059 54.000 -0.048 0.000 0.879 513 D CB 0.330 41.130 40.800 -0.001 0.000 0.919 513 D HN 0.527 nan 8.370 nan 0.000 0.526 514 G N 1.216 109.781 108.800 -0.392 0.000 2.176 514 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 514 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 514 G C 1.033 175.945 174.900 0.020 0.000 1.024 514 G CA 1.087 45.771 45.100 -0.693 0.000 0.755 514 G HN 0.421 nan 8.290 nan 0.000 0.507 515 T N -3.583 111.050 114.554 0.133 0.000 3.023 515 T HA 0.489 4.838 4.350 -0.001 0.000 0.253 515 T C 0.482 175.327 174.700 0.241 0.000 1.038 515 T CA 0.799 63.016 62.100 0.194 0.000 0.962 515 T CB 0.843 69.791 68.868 0.133 0.000 1.018 515 T HN 0.513 nan 8.240 nan 0.000 0.521 516 E N 0.178 120.536 120.200 0.263 0.000 2.340 516 E HA 0.639 4.988 4.350 -0.001 0.000 0.273 516 E C -1.978 174.661 176.600 0.064 0.000 0.891 516 E CA -0.966 55.559 56.400 0.208 0.000 0.757 516 E CB 3.299 33.172 29.700 0.288 0.000 1.231 516 E HN 0.055 nan 8.360 nan 0.000 0.439 517 V N 2.850 122.668 119.914 -0.160 0.000 2.588 517 V HA 0.503 4.623 4.120 -0.001 0.000 0.304 517 V C -1.693 174.245 176.094 -0.260 0.000 1.042 517 V CA -0.497 61.445 62.300 -0.598 0.000 0.877 517 V CB 0.795 31.769 31.823 -1.416 0.000 0.996 517 V HN 0.588 nan 8.190 nan 0.000 0.425 518 W N 5.625 126.547 121.300 -0.631 0.000 2.496 518 W HA 0.753 5.412 4.660 -0.001 0.000 0.327 518 W C -0.637 175.441 176.519 -0.734 0.000 1.086 518 W CA -1.009 56.043 57.345 -0.489 0.000 1.222 518 W CB 1.219 30.440 29.460 -0.397 0.000 1.304 518 W HN 0.382 nan 8.180 nan 0.000 0.547 519 F N 0.893 120.874 119.950 0.052 0.000 2.576 519 F HA 0.451 4.977 4.527 -0.001 0.000 0.313 519 F C 0.333 176.151 175.800 0.029 0.000 1.078 519 F CA -1.112 56.902 58.000 0.023 0.000 0.921 519 F CB 1.695 40.701 39.000 0.011 0.000 1.232 519 F HN -0.031 nan 8.300 nan 0.000 0.459 520 S N 1.493 117.322 115.700 0.215 0.000 2.475 520 S HA 0.471 4.941 4.470 -0.001 0.000 0.281 520 S C -0.474 174.250 174.600 0.206 0.000 1.198 520 S CA -0.701 57.594 58.200 0.158 0.000 1.063 520 S CB 1.289 64.540 63.200 0.084 0.000 0.972 520 S HN 0.333 nan 8.310 nan 0.000 0.486 521 V N 4.605 124.622 119.914 0.171 0.000 2.270 521 V HA 0.171 4.290 4.120 -0.001 0.000 0.263 521 V C -0.599 175.640 176.094 0.243 0.000 1.066 521 V CA -0.654 61.749 62.300 0.170 0.000 0.857 521 V CB -0.347 31.533 31.823 0.095 0.000 1.099 521 V HN 0.900 nan 8.190 nan 0.000 0.476 522 W N 6.569 127.908 121.300 0.065 0.000 2.416 522 W HA 0.475 5.134 4.660 -0.001 0.000 0.318 522 W C -0.132 176.429 176.519 0.071 0.000 1.150 522 W CA -0.664 56.728 57.345 0.079 0.000 1.392 522 W CB 0.394 29.921 29.460 0.110 0.000 1.311 522 W HN 0.431 nan 8.180 nan 0.000 0.436 523 N N 2.630 121.434 118.700 0.174 0.000 2.531 523 N HA 0.599 5.338 4.740 -0.001 0.000 0.290 523 N C 0.104 175.628 175.510 0.023 0.000 1.257 523 N CA -0.309 52.739 53.050 -0.004 0.000 0.863 523 N CB 1.594 40.102 38.487 0.035 0.000 1.320 523 N HN 0.512 nan 8.380 nan 0.000 0.538 524 G N -0.152 108.638 108.800 -0.017 0.000 2.699 524 G HA2 0.044 4.003 3.960 -0.001 0.000 0.246 524 G HA3 0.044 4.003 3.960 -0.001 0.000 0.246 524 G C 1.032 175.990 174.900 0.097 0.000 1.219 524 G CA -0.001 45.123 45.100 0.040 0.000 0.866 524 G HN 0.736 nan 8.290 nan 0.000 0.572 525 K N -0.907 119.563 120.400 0.117 0.000 2.209 525 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 525 K C 0.385 177.027 176.600 0.070 0.000 1.048 525 K CA 1.637 57.987 56.287 0.106 0.000 0.940 525 K CB 0.199 32.762 32.500 0.105 0.000 0.729 525 K HN 0.289 nan 8.250 nan 0.000 0.451 526 D N 1.002 121.434 120.400 0.054 0.000 2.427 526 D HA 0.111 4.750 4.640 -0.001 0.000 0.224 526 D C -0.171 176.146 176.300 0.030 0.000 1.157 526 D CA 0.187 54.209 54.000 0.037 0.000 0.828 526 D CB 0.525 41.343 40.800 0.030 0.000 0.974 526 D HN 0.378 nan 8.370 nan 0.000 0.498 527 Q N 0.067 119.889 119.800 0.035 0.000 2.495 527 Q HA 0.352 4.692 4.340 -0.001 0.000 0.283 527 Q C -0.414 175.607 176.000 0.035 0.000 1.097 527 Q CA -0.826 54.993 55.803 0.026 0.000 0.836 527 Q CB 2.216 30.963 28.738 0.015 0.000 1.426 527 Q HN -0.049 nan 8.270 nan 0.000 0.459 528 E N 0.455 120.671 120.200 0.025 0.000 2.229 528 E HA 0.309 4.658 4.350 -0.001 0.000 0.283 528 E C -1.043 175.582 176.600 0.041 0.000 1.030 528 E CA -0.020 56.396 56.400 0.027 0.000 0.836 528 E CB 0.895 30.602 29.700 0.012 0.000 1.068 528 E HN 0.423 nan 8.360 nan 0.000 0.401 529 S N 1.495 117.228 115.700 0.056 0.000 2.759 529 S HA 0.937 5.407 4.470 -0.001 0.000 0.310 529 S C -1.037 173.591 174.600 0.046 0.000 1.123 529 S CA -0.451 57.796 58.200 0.078 0.000 0.959 529 S CB 1.819 65.097 63.200 0.131 0.000 1.172 529 S HN 0.710 nan 8.310 nan 0.000 0.539 530 A N 0.390 123.240 122.820 0.049 0.000 2.586 530 A HA 0.721 5.040 4.320 -0.001 0.000 0.290 530 A C -2.148 175.440 177.584 0.007 0.000 1.086 530 A CA -0.715 51.324 52.037 0.003 0.000 0.665 530 A CB 0.680 19.664 19.000 -0.026 0.000 1.279 530 A HN 0.612 nan 8.150 nan 0.000 0.423 531 L N 0.709 121.897 121.223 -0.059 0.000 2.322 531 L HA 0.672 5.011 4.340 -0.001 0.000 0.281 531 L C -0.902 175.855 176.870 -0.188 0.000 1.014 531 L CA -1.083 53.705 54.840 -0.087 0.000 0.815 531 L CB 1.769 43.754 42.059 -0.125 0.000 1.247 531 L HN 0.415 nan 8.230 nan 0.000 0.421 532 V N 3.825 123.674 119.914 -0.110 0.000 2.384 532 V HA 0.332 4.452 4.120 -0.001 0.000 0.287 532 V C -0.000 175.975 176.094 -0.198 0.000 1.020 532 V CA -0.613 61.619 62.300 -0.114 0.000 0.850 532 V CB 2.152 34.029 31.823 0.090 0.000 0.987 532 V HN 0.433 nan 8.190 nan 0.000 0.436 533 V N 6.267 125.929 119.914 -0.420 0.000 2.350 533 V HA 0.399 4.519 4.120 -0.001 0.000 0.276 533 V C 0.011 175.979 176.094 -0.209 0.000 1.028 533 V CA -0.483 61.514 62.300 -0.506 0.000 0.860 533 V CB 1.566 32.836 31.823 -0.921 0.000 0.990 533 V HN 0.598 nan 8.190 nan 0.000 0.453 534 V N 3.725 123.617 119.914 -0.037 0.000 2.427 534 V HA 0.324 4.443 4.120 -0.001 0.000 0.286 534 V C 0.103 176.235 176.094 0.062 0.000 1.034 534 V CA -0.651 61.691 62.300 0.071 0.000 0.893 534 V CB 1.889 33.878 31.823 0.276 0.000 0.982 534 V HN 0.869 nan 8.190 nan 0.000 0.452 535 D N 3.038 123.471 120.400 0.054 0.000 2.338 535 D HA 0.012 4.652 4.640 -0.001 0.000 0.255 535 D C 0.847 177.258 176.300 0.185 0.000 1.237 535 D CA 0.112 54.171 54.000 0.098 0.000 0.883 535 D CB 1.345 42.175 40.800 0.051 0.000 1.087 535 D HN 0.750 nan 8.370 nan 0.000 0.485 536 D N 3.184 123.736 120.400 0.255 0.000 2.218 536 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 536 D C 1.428 177.986 176.300 0.430 0.000 0.976 536 D CA 1.062 55.313 54.000 0.418 0.000 0.853 536 D CB 0.441 41.554 40.800 0.522 0.000 0.939 536 D HN 0.178 nan 8.370 nan 0.000 0.481 537 K N -0.595 119.986 120.400 0.301 0.000 2.103 537 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 537 K C 2.182 178.929 176.600 0.244 0.000 1.052 537 K CA 1.622 58.073 56.287 0.273 0.000 0.945 537 K CB -0.491 32.114 32.500 0.175 0.000 0.722 537 K HN 0.413 nan 8.250 nan 0.000 0.443 538 T N -2.103 112.551 114.554 0.166 0.000 3.014 538 T HA 0.203 4.552 4.350 -0.001 0.000 0.250 538 T C 0.956 175.699 174.700 0.071 0.000 1.060 538 T CA -0.203 61.960 62.100 0.105 0.000 1.040 538 T CB -0.024 68.880 68.868 0.060 0.000 0.971 538 T HN 0.183 nan 8.240 nan 0.000 0.497 539 L N 0.560 121.835 121.223 0.086 0.000 3.865 539 L HA -0.166 4.174 4.340 -0.001 0.000 0.408 539 L C -0.317 176.654 176.870 0.168 0.000 1.209 539 L CA 0.422 55.315 54.840 0.089 0.000 0.940 539 L CB -2.062 39.946 42.059 -0.086 0.000 1.971 539 L HN 0.516 nan 8.230 nan 0.000 0.899 540 E N -0.011 120.227 120.200 0.064 0.000 2.235 540 E HA 0.559 4.909 4.350 -0.001 0.000 0.265 540 E C -0.312 176.060 176.600 -0.380 0.000 0.940 540 E CA -1.286 55.044 56.400 -0.117 0.000 0.819 540 E CB 2.313 31.940 29.700 -0.122 0.000 1.206 540 E HN 0.108 nan 8.360 nan 0.000 0.409 541 L N 2.302 122.925 121.223 -0.999 0.000 2.499 541 L HA -0.005 4.334 4.340 -0.001 0.000 0.273 541 L C 0.715 177.306 176.870 -0.466 0.000 1.195 541 L CA 0.808 55.072 54.840 -0.960 0.000 0.882 541 L CB 0.487 41.690 42.059 -1.428 0.000 1.133 541 L HN 0.498 nan 8.230 nan 0.000 0.483 542 K N 3.229 123.437 120.400 -0.321 0.000 2.273 542 K HA 0.165 4.485 4.320 -0.001 0.000 0.206 542 K C -0.469 176.000 176.600 -0.219 0.000 1.072 542 K CA 0.728 56.885 56.287 -0.217 0.000 0.953 542 K CB 0.043 32.453 32.500 -0.150 0.000 1.043 542 K HN 0.834 nan 8.250 nan 0.000 0.477 543 H N -1.182 117.601 119.070 -0.478 0.000 3.085 543 H HA 0.500 5.056 4.556 -0.001 0.000 0.356 543 H C -1.949 173.071 175.328 -0.513 0.000 1.178 543 H CA -0.824 54.899 56.048 -0.542 0.000 1.214 543 H CB 1.679 30.891 29.762 -0.916 0.000 1.881 543 H HN -0.128 nan 8.280 nan 0.000 0.538 544 V N 6.087 125.445 119.914 -0.926 0.000 2.384 544 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 544 V C 0.147 175.796 176.094 -0.743 0.000 1.020 544 V CA -0.575 61.339 62.300 -0.643 0.000 0.850 544 V CB 1.168 32.764 31.823 -0.379 0.000 0.987 544 V HN 0.605 nan 8.190 nan 0.000 0.436 545 I N 5.485 125.786 120.570 -0.449 0.000 2.304 545 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 545 I C 0.123 176.150 176.117 -0.150 0.000 1.018 545 I CA -0.150 61.001 61.300 -0.248 0.000 1.260 545 I CB 0.734 38.620 38.000 -0.188 0.000 1.390 545 I HN 0.520 nan 8.210 nan 0.000 0.475 546 K N 5.189 125.522 120.400 -0.111 0.000 2.422 546 K HA 0.559 4.878 4.320 -0.001 0.000 0.251 546 K C -1.349 175.235 176.600 -0.027 0.000 0.933 546 K CA -0.872 55.378 56.287 -0.062 0.000 0.798 546 K CB 2.585 35.043 32.500 -0.070 0.000 1.238 546 K HN 0.467 nan 8.250 nan 0.000 0.428 547 D N 1.181 121.576 120.400 -0.008 0.000 2.745 547 D HA -0.044 4.596 4.640 -0.001 0.000 0.221 547 D C 0.061 176.369 176.300 0.013 0.000 1.237 547 D CA -0.207 53.796 54.000 0.006 0.000 0.781 547 D CB 1.943 42.751 40.800 0.014 0.000 1.575 547 D HN 0.612 nan 8.370 nan 0.000 0.482 548 E N 2.207 122.415 120.200 0.014 0.000 2.209 548 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 548 E C 1.069 177.683 176.600 0.025 0.000 0.993 548 E CA 1.003 57.414 56.400 0.018 0.000 0.819 548 E CB 0.241 29.951 29.700 0.015 0.000 0.745 548 E HN 0.418 nan 8.360 nan 0.000 0.477 549 R N -0.163 120.353 120.500 0.026 0.000 2.236 549 R HA 0.022 4.362 4.340 -0.001 0.000 0.208 549 R C 1.097 177.420 176.300 0.039 0.000 1.036 549 R CA -0.022 56.097 56.100 0.032 0.000 1.001 549 R CB -0.123 30.196 30.300 0.032 0.000 0.896 549 R HN 0.006 nan 8.270 nan 0.000 0.464 550 L N 2.139 123.386 121.223 0.039 0.000 2.376 550 L HA 0.095 4.434 4.340 -0.001 0.000 0.250 550 L C -0.735 176.172 176.870 0.062 0.000 1.335 550 L CA 0.133 55.002 54.840 0.048 0.000 1.214 550 L CB 0.377 42.460 42.059 0.039 0.000 1.395 550 L HN -0.200 nan 8.230 nan 0.000 0.424 551 V N 2.816 122.769 119.914 0.065 0.000 2.432 551 V HA 0.197 4.316 4.120 -0.001 0.000 0.275 551 V C 0.917 177.079 176.094 0.113 0.000 1.043 551 V CA 0.052 62.403 62.300 0.085 0.000 0.925 551 V CB 0.860 32.724 31.823 0.068 0.000 0.985 551 V HN 0.851 nan 8.190 nan 0.000 0.466 552 T N 4.193 118.858 114.554 0.185 0.000 3.549 552 T HA -0.118 4.232 4.350 -0.001 0.000 0.398 552 T C -1.698 173.077 174.700 0.124 0.000 0.766 552 T CA -0.004 62.277 62.100 0.301 0.000 2.007 552 T CB -1.729 67.348 68.868 0.349 0.000 1.727 552 T HN 0.577 nan 8.240 nan 0.000 0.693 553 P HA 0.241 nan 4.420 nan 0.000 0.271 553 P C 0.988 178.202 177.300 -0.143 0.000 1.233 553 P CA 0.126 63.225 63.100 -0.002 0.000 0.764 553 P CB 1.500 33.232 31.700 0.054 0.000 0.825 554 T N 0.989 115.391 114.554 -0.253 0.000 2.995 554 T HA 0.350 4.699 4.350 -0.001 0.000 0.170 554 T C 1.011 175.542 174.700 -0.281 0.000 0.844 554 T CA 0.119 61.972 62.100 -0.411 0.000 1.137 554 T CB -0.820 67.647 68.868 -0.669 0.000 2.193 554 T HN 0.312 nan 8.240 nan 0.000 0.384 555 G N 2.077 110.716 108.800 -0.267 0.000 2.398 555 G HA2 0.494 4.454 3.960 -0.001 0.000 0.246 555 G HA3 0.494 4.454 3.960 -0.001 0.000 0.246 555 G C -0.980 173.680 174.900 -0.400 0.000 1.289 555 G CA -0.438 44.461 45.100 -0.334 0.000 0.869 555 G HN 0.630 nan 8.290 nan 0.000 0.543 556 K N 1.014 120.952 120.400 -0.769 0.000 2.426 556 K HA 0.464 4.784 4.320 -0.001 0.000 0.254 556 K C -1.571 174.421 176.600 -1.014 0.000 0.936 556 K CA -0.467 55.495 56.287 -0.541 0.000 0.801 556 K CB 2.245 34.628 32.500 -0.194 0.000 1.139 556 K HN 0.361 nan 8.250 nan 0.000 0.424 557 F N 1.636 121.559 119.950 -0.045 0.000 2.553 557 F HA 0.252 4.779 4.527 -0.001 0.000 0.335 557 F C 0.310 175.939 175.800 -0.286 0.000 1.148 557 F CA -1.012 56.914 58.000 -0.124 0.000 0.963 557 F CB 1.350 40.313 39.000 -0.062 0.000 1.217 557 F HN 0.453 nan 8.300 nan 0.000 0.441 558 N N 2.401 120.849 118.700 -0.421 0.000 2.497 558 N HA 0.088 4.827 4.740 -0.001 0.000 0.268 558 N C 0.930 176.309 175.510 -0.219 0.000 1.171 558 N CA -0.004 52.609 53.050 -0.729 0.000 0.948 558 N CB 1.568 39.491 38.487 -0.940 0.000 1.069 558 N HN 0.459 nan 8.380 nan 0.000 0.460 559 V N 4.455 124.283 119.914 -0.145 0.000 2.255 559 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 559 V C 1.806 177.934 176.094 0.056 0.000 1.051 559 V CA 1.704 64.012 62.300 0.013 0.000 1.018 559 V CB -1.071 30.791 31.823 0.065 0.000 0.641 559 V HN 0.744 nan 8.190 nan 0.000 0.445 560 Y N 1.639 121.925 120.300 -0.024 0.000 2.145 560 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 560 Y C 2.548 178.482 175.900 0.056 0.000 1.145 560 Y CA 2.078 60.195 58.100 0.028 0.000 1.148 560 Y CB -0.269 38.210 38.460 0.031 0.000 0.981 560 Y HN 0.305 nan 8.280 nan 0.000 0.507 561 N N -0.945 117.851 118.700 0.160 0.000 2.309 561 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 561 N C 1.651 177.235 175.510 0.122 0.000 1.018 561 N CA 1.733 54.878 53.050 0.159 0.000 0.876 561 N CB -0.528 38.094 38.487 0.226 0.000 0.972 561 N HN 0.383 nan 8.380 nan 0.000 0.434 562 T N 1.889 116.501 114.554 0.096 0.000 2.851 562 T HA -0.017 4.332 4.350 -0.001 0.000 0.262 562 T C 2.068 176.802 174.700 0.058 0.000 1.043 562 T CA 0.971 63.143 62.100 0.120 0.000 1.140 562 T CB -0.108 68.827 68.868 0.113 0.000 0.872 562 T HN 0.375 nan 8.240 nan 0.000 0.446 563 M N 1.993 121.589 119.600 -0.007 0.000 2.213 563 M HA -0.020 4.460 4.480 -0.001 0.000 0.263 563 M C 2.057 178.325 176.300 -0.055 0.000 1.062 563 M CA 1.856 57.138 55.300 -0.032 0.000 1.105 563 M CB -1.124 31.445 32.600 -0.052 0.000 1.385 563 M HN 0.218 nan 8.290 nan 0.000 0.417 564 T N -3.997 110.477 114.554 -0.133 0.000 3.069 564 T HA 0.148 4.497 4.350 -0.001 0.000 0.252 564 T C -0.029 174.673 174.700 0.003 0.000 1.053 564 T CA -0.039 61.999 62.100 -0.104 0.000 0.964 564 T CB -0.308 68.364 68.868 -0.326 0.000 1.005 564 T HN 0.446 nan 8.240 nan 0.000 0.532 565 D N 1.407 121.833 120.400 0.044 0.000 2.697 565 D HA -0.110 4.530 4.640 -0.001 0.000 0.238 565 D C -0.724 175.484 176.300 -0.153 0.000 1.152 565 D CA 0.910 54.934 54.000 0.041 0.000 0.666 565 D CB -1.872 38.840 40.800 -0.146 0.000 1.037 565 D HN 0.431 nan 8.370 nan 0.000 0.423 566 T N 1.270 115.816 114.554 -0.013 0.000 2.811 566 T HA 0.497 4.846 4.350 -0.001 0.000 0.309 566 T C -0.025 174.709 174.700 0.057 0.000 1.005 566 T CA -0.451 61.609 62.100 -0.067 0.000 0.955 566 T CB 0.272 69.144 68.868 0.006 0.000 0.970 566 T HN 0.271 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.377 120.300 0.128 0.000 2.660 567 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 567 Y CA 0.000 58.194 58.100 0.156 0.000 1.940 567 Y CB 0.000 38.590 38.460 0.217 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758