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 1r1n_1_E DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N -2.650 117.913 120.570 -0.012 0.000 2.769 2 I HA 0.673 4.843 4.170 0.000 0.000 0.298 2 I C -0.835 175.242 176.117 -0.067 0.000 1.128 2 I CA -0.657 60.614 61.300 -0.049 0.000 1.031 2 I CB 2.594 40.531 38.000 -0.107 0.000 1.235 2 I HN 0.051 nan 8.210 nan 0.000 0.423 3 T N 4.247 118.780 114.554 -0.036 0.000 2.874 3 T HA 0.443 4.793 4.350 0.000 0.000 0.321 3 T C -0.277 174.450 174.700 0.044 0.000 1.075 3 T CA -0.335 61.779 62.100 0.023 0.000 0.966 3 T CB 0.981 69.898 68.868 0.082 0.000 1.001 3 T HN 0.377 nan 8.240 nan 0.000 0.476 4 V N 4.861 124.790 119.914 0.024 0.000 2.364 4 V HA 0.272 4.392 4.120 0.000 0.000 0.272 4 V C -0.503 175.771 176.094 0.301 0.000 1.036 4 V CA -0.946 61.405 62.300 0.086 0.000 0.880 4 V CB 0.362 32.124 31.823 -0.101 0.000 0.991 4 V HN 0.679 nan 8.190 nan 0.000 0.460 5 Y N 3.852 124.250 120.300 0.163 0.000 2.584 5 Y HA 0.215 4.765 4.550 0.000 0.000 0.351 5 Y C 0.719 176.752 175.900 0.223 0.000 1.030 5 Y CA -0.702 57.530 58.100 0.220 0.000 1.332 5 Y CB 0.133 38.795 38.460 0.337 0.000 1.148 5 Y HN 0.657 nan 8.280 nan 0.000 0.528 6 N N 1.698 120.537 118.700 0.232 0.000 2.414 6 N HA 0.313 5.054 4.740 0.000 0.000 0.256 6 N C 0.747 176.282 175.510 0.042 0.000 1.029 6 N CA 0.091 53.228 53.050 0.145 0.000 0.948 6 N CB 0.999 39.569 38.487 0.139 0.000 1.102 6 N HN 0.757 nan 8.380 nan 0.000 0.496 7 G N 1.734 110.476 108.800 -0.096 0.000 3.192 7 G HA2 -0.014 3.946 3.960 0.000 0.000 0.239 7 G HA3 -0.014 3.946 3.960 0.000 0.000 0.239 7 G C 0.446 175.215 174.900 -0.217 0.000 1.084 7 G CA 0.010 45.034 45.100 -0.127 0.000 0.784 7 G HN 0.549 nan 8.290 nan 0.000 0.540 8 Q N 0.284 119.913 119.800 -0.285 0.000 2.162 8 Q HA 0.263 4.603 4.340 0.000 0.000 0.197 8 Q C -0.172 175.772 176.000 -0.093 0.000 1.013 8 Q CA -0.799 54.822 55.803 -0.303 0.000 1.040 8 Q CB 0.326 28.711 28.738 -0.588 0.000 1.114 8 Q HN 0.246 nan 8.270 nan 0.000 0.547 9 H N 1.512 120.507 119.070 -0.125 0.000 2.803 9 H HA 0.086 4.642 4.556 0.000 0.000 0.330 9 H C 0.324 175.658 175.328 0.011 0.000 1.057 9 H CA 0.653 56.663 56.048 -0.064 0.000 1.458 9 H CB 0.892 30.593 29.762 -0.101 0.000 1.470 9 H HN 0.686 nan 8.280 nan 0.000 0.560 10 K N 3.104 123.447 120.400 -0.095 0.000 2.077 10 K HA -0.282 4.038 4.320 0.000 0.000 0.213 10 K C 1.763 178.498 176.600 0.225 0.000 1.051 10 K CA 2.098 58.418 56.287 0.055 0.000 0.929 10 K CB 0.048 32.525 32.500 -0.038 0.000 0.715 10 K HN 0.674 nan 8.250 nan 0.000 0.451 11 E N 0.425 120.898 120.200 0.456 0.000 2.150 11 E HA -0.142 4.208 4.350 0.000 0.000 0.193 11 E C 1.882 178.600 176.600 0.196 0.000 0.985 11 E CA 0.865 57.430 56.400 0.275 0.000 0.814 11 E CB 0.034 29.840 29.700 0.178 0.000 0.752 11 E HN 0.385 nan 8.360 nan 0.000 0.466 12 A N 0.472 123.426 122.820 0.223 0.000 2.021 12 A HA 0.166 4.486 4.320 0.000 0.000 0.216 12 A C 2.166 179.917 177.584 0.280 0.000 1.163 12 A CA 1.091 53.242 52.037 0.190 0.000 0.676 12 A CB -0.146 18.940 19.000 0.143 0.000 0.818 12 A HN 0.345 nan 8.150 nan 0.000 0.453 13 A N -1.343 121.659 122.820 0.304 0.000 2.030 13 A HA 0.080 4.400 4.320 0.000 0.000 0.215 13 A C 2.022 179.740 177.584 0.223 0.000 1.164 13 A CA 1.498 53.736 52.037 0.334 0.000 0.697 13 A CB -0.182 19.018 19.000 0.333 0.000 0.827 13 A HN 0.433 nan 8.150 nan 0.000 0.457 14 Q N -0.292 119.618 119.800 0.183 0.000 2.212 14 Q HA 0.212 4.553 4.340 0.000 0.000 0.199 14 Q C 1.991 178.081 176.000 0.151 0.000 0.950 14 Q CA 1.403 57.292 55.803 0.143 0.000 0.863 14 Q CB -0.410 28.399 28.738 0.117 0.000 0.944 14 Q HN 0.533 nan 8.270 nan 0.000 0.465 15 A N -0.157 122.760 122.820 0.161 0.000 1.855 15 A HA -0.133 4.187 4.320 0.000 0.000 0.215 15 A C 2.120 179.825 177.584 0.202 0.000 1.191 15 A CA 1.975 54.104 52.037 0.154 0.000 0.613 15 A CB -1.218 17.863 19.000 0.135 0.000 0.829 15 A HN 0.400 nan 8.150 nan 0.000 0.442 16 V N -2.311 117.740 119.914 0.228 0.000 2.427 16 V HA -0.029 4.091 4.120 0.000 0.000 0.248 16 V C 2.516 178.869 176.094 0.432 0.000 1.051 16 V CA 1.859 64.354 62.300 0.324 0.000 1.048 16 V CB -1.468 30.454 31.823 0.165 0.000 0.666 16 V HN 0.518 nan 8.190 nan 0.000 0.456 17 A N 0.487 123.505 122.820 0.330 0.000 1.898 17 A HA -0.172 4.149 4.320 0.000 0.000 0.216 17 A C 2.005 179.715 177.584 0.209 0.000 1.181 17 A CA 1.840 54.046 52.037 0.281 0.000 0.620 17 A CB -0.738 18.346 19.000 0.139 0.000 0.819 17 A HN 0.584 nan 8.150 nan 0.000 0.442 18 D N 0.013 120.510 120.400 0.163 0.000 2.149 18 D HA 0.007 4.647 4.640 0.000 0.000 0.201 18 D C 2.221 178.582 176.300 0.101 0.000 0.972 18 D CA 1.335 55.398 54.000 0.105 0.000 0.835 18 D CB -0.291 40.564 40.800 0.091 0.000 0.966 18 D HN 0.418 nan 8.370 nan 0.000 0.476 19 A N 0.680 123.609 122.820 0.181 0.000 1.898 19 A HA -0.152 4.168 4.320 0.000 0.000 0.216 19 A C 2.034 179.641 177.584 0.040 0.000 1.181 19 A CA 0.795 52.968 52.037 0.226 0.000 0.620 19 A CB -0.886 18.372 19.000 0.429 0.000 0.819 19 A HN 0.229 nan 8.150 nan 0.000 0.442 20 F N 1.640 121.361 119.950 -0.382 0.000 2.134 20 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 20 F C 2.266 177.798 175.800 -0.448 0.000 1.097 20 F CA 2.217 59.582 58.000 -1.058 0.000 1.264 20 F CB -0.740 37.876 39.000 -0.640 0.000 1.001 20 F HN 0.188 nan 8.300 nan 0.000 0.479 21 T N 0.885 115.280 114.554 -0.266 0.000 2.962 21 T HA -0.115 4.235 4.350 0.000 0.000 0.270 21 T C 1.903 176.453 174.700 -0.251 0.000 1.088 21 T CA 1.310 63.240 62.100 -0.284 0.000 1.127 21 T CB -0.217 68.601 68.868 -0.082 0.000 0.883 21 T HN 0.312 nan 8.240 nan 0.000 0.493 22 R N 1.277 121.667 120.500 -0.184 0.000 2.052 22 R HA 0.232 4.572 4.340 0.000 0.000 0.226 22 R C 2.945 179.158 176.300 -0.145 0.000 1.145 22 R CA 1.114 57.145 56.100 -0.113 0.000 0.952 22 R CB -0.588 29.693 30.300 -0.033 0.000 0.847 22 R HN 0.298 nan 8.270 nan 0.000 0.431 23 A N 0.698 123.421 122.820 -0.162 0.000 1.978 23 A HA -0.185 4.135 4.320 0.000 0.000 0.220 23 A C 2.130 179.592 177.584 -0.204 0.000 1.170 23 A CA 2.229 54.190 52.037 -0.125 0.000 0.636 23 A CB -0.660 18.327 19.000 -0.021 0.000 0.810 23 A HN 0.564 nan 8.150 nan 0.000 0.448 24 T N -6.426 107.892 114.554 -0.394 0.000 2.999 24 T HA 0.440 4.790 4.350 0.000 0.000 0.247 24 T C 1.419 175.933 174.700 -0.311 0.000 1.012 24 T CA 1.100 62.973 62.100 -0.377 0.000 1.048 24 T CB 0.297 68.814 68.868 -0.585 0.000 1.020 24 T HN 1.753 nan 8.240 nan 0.000 0.478 25 G N 1.767 110.359 108.800 -0.347 0.000 2.131 25 G HA2 -0.152 3.808 3.960 0.000 0.000 0.223 25 G HA3 -0.152 3.808 3.960 0.000 0.000 0.223 25 G C -0.078 174.700 174.900 -0.204 0.000 0.990 25 G CA -0.046 44.922 45.100 -0.220 0.000 0.671 25 G HN 0.677 nan 8.290 nan 0.000 0.521 26 I N 1.243 121.627 120.570 -0.309 0.000 2.312 26 I HA 0.283 4.453 4.170 0.000 0.000 0.291 26 I C 0.739 176.819 176.117 -0.062 0.000 1.031 26 I CA -0.629 60.581 61.300 -0.151 0.000 1.293 26 I CB 1.001 38.955 38.000 -0.077 0.000 1.403 26 I HN -0.022 nan 8.210 nan 0.000 0.484 27 K N 4.947 125.331 120.400 -0.027 0.000 2.382 27 K HA 0.406 4.726 4.320 0.000 0.000 0.275 27 K C -0.675 175.928 176.600 0.005 0.000 1.009 27 K CA -0.314 55.967 56.287 -0.010 0.000 0.970 27 K CB 1.061 33.553 32.500 -0.014 0.000 0.934 27 K HN 0.321 nan 8.250 nan 0.000 0.479 28 V N 2.835 122.743 119.914 -0.010 0.000 2.715 28 V HA 0.289 4.409 4.120 0.000 0.000 0.310 28 V C -0.591 175.474 176.094 -0.047 0.000 1.054 28 V CA -0.988 61.270 62.300 -0.068 0.000 0.928 28 V CB 1.799 33.536 31.823 -0.142 0.000 1.007 28 V HN 0.662 nan 8.190 nan 0.000 0.437 29 K N 4.662 125.031 120.400 -0.052 0.000 2.449 29 K HA 0.555 4.875 4.320 0.000 0.000 0.257 29 K C -1.139 175.462 176.600 0.003 0.000 0.989 29 K CA -0.375 55.906 56.287 -0.010 0.000 0.916 29 K CB 1.501 34.008 32.500 0.011 0.000 1.136 29 K HN 0.497 nan 8.250 nan 0.000 0.439 30 L N 3.415 124.644 121.223 0.010 0.000 2.358 30 L HA 0.166 4.506 4.340 0.000 0.000 0.274 30 L C 0.056 176.943 176.870 0.029 0.000 1.136 30 L CA -0.688 54.172 54.840 0.035 0.000 0.970 30 L CB -0.258 41.828 42.059 0.045 0.000 1.314 30 L HN 0.551 nan 8.230 nan 0.000 0.427 31 N N 1.624 120.342 118.700 0.031 0.000 2.402 31 N HA 0.043 4.783 4.740 0.000 0.000 0.259 31 N C -0.514 174.960 175.510 -0.061 0.000 1.167 31 N CA 0.207 53.221 53.050 -0.061 0.000 0.949 31 N CB 0.613 38.986 38.487 -0.189 0.000 1.212 31 N HN 0.318 nan 8.380 nan 0.000 0.493 32 S N 1.674 117.350 115.700 -0.039 0.000 2.578 32 S HA 0.924 5.394 4.470 0.000 0.000 0.283 32 S C -0.214 174.359 174.600 -0.046 0.000 1.195 32 S CA -0.233 57.953 58.200 -0.023 0.000 1.050 32 S CB 1.506 64.698 63.200 -0.013 0.000 1.012 32 S HN 0.848 nan 8.310 nan 0.000 0.511 33 A N 2.113 124.917 122.820 -0.027 0.000 2.775 33 A HA 0.603 4.923 4.320 0.000 0.000 0.305 33 A C -1.872 175.710 177.584 -0.003 0.000 1.082 33 A CA -0.842 51.180 52.037 -0.024 0.000 0.591 33 A CB 0.527 19.508 19.000 -0.033 0.000 1.472 33 A HN 0.481 nan 8.150 nan 0.000 0.636 34 K N 0.694 121.101 120.400 0.013 0.000 2.172 34 K HA 0.419 4.739 4.320 0.000 0.000 0.276 34 K C 1.434 178.082 176.600 0.078 0.000 1.013 34 K CA 0.236 56.538 56.287 0.025 0.000 0.913 34 K CB 1.108 33.621 32.500 0.023 0.000 1.055 34 K HN 0.972 nan 8.250 nan 0.000 0.461 35 G N 3.086 111.934 108.800 0.080 0.000 2.556 35 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 35 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 35 G C 0.776 175.817 174.900 0.235 0.000 1.156 35 G CA 1.314 46.537 45.100 0.204 0.000 0.766 35 G HN 0.643 nan 8.290 nan 0.000 0.583 36 D N 0.558 121.028 120.400 0.117 0.000 2.123 36 D HA -0.134 4.506 4.640 0.000 0.000 0.196 36 D C 2.764 179.097 176.300 0.055 0.000 0.992 36 D CA 1.603 55.648 54.000 0.076 0.000 0.833 36 D CB -0.259 40.571 40.800 0.050 0.000 0.954 36 D HN 0.649 nan 8.370 nan 0.000 0.455 37 Q N 0.154 119.986 119.800 0.054 0.000 2.245 37 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 37 Q C 2.195 178.214 176.000 0.033 0.000 0.955 37 Q CA 0.500 56.322 55.803 0.031 0.000 0.870 37 Q CB -0.263 28.486 28.738 0.019 0.000 0.945 37 Q HN 0.322 nan 8.270 nan 0.000 0.461 38 L N 1.076 122.349 121.223 0.083 0.000 2.027 38 L HA -0.124 4.216 4.340 0.000 0.000 0.206 38 L C 2.692 179.546 176.870 -0.027 0.000 1.074 38 L CA 1.093 56.004 54.840 0.118 0.000 0.745 38 L CB -0.609 41.685 42.059 0.392 0.000 0.898 38 L HN 0.307 nan 8.230 nan 0.000 0.433 39 A N 0.123 122.814 122.820 -0.215 0.000 1.940 39 A HA -0.168 4.152 4.320 0.000 0.000 0.219 39 A C 2.340 179.829 177.584 -0.157 0.000 1.176 39 A CA 1.863 53.673 52.037 -0.378 0.000 0.631 39 A CB -1.175 17.649 19.000 -0.292 0.000 0.814 39 A HN 0.478 nan 8.150 nan 0.000 0.446 40 G N -1.196 107.565 108.800 -0.066 0.000 2.394 40 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 40 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 40 G C 1.589 176.485 174.900 -0.006 0.000 1.165 40 G CA 0.952 46.034 45.100 -0.029 0.000 0.784 40 G HN 0.618 nan 8.290 nan 0.000 0.535 41 Q N -0.193 119.621 119.800 0.023 0.000 2.226 41 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 41 Q C 2.396 178.464 176.000 0.113 0.000 0.975 41 Q CA 0.891 56.738 55.803 0.073 0.000 0.866 41 Q CB -0.167 28.623 28.738 0.087 0.000 0.915 41 Q HN 0.591 nan 8.270 nan 0.000 0.440 42 I N 0.041 120.648 120.570 0.063 0.000 2.333 42 I HA -0.214 3.956 4.170 0.000 0.000 0.246 42 I C 2.210 178.299 176.117 -0.047 0.000 1.106 42 I CA 0.839 62.122 61.300 -0.028 0.000 1.411 42 I CB -0.185 37.704 38.000 -0.185 0.000 1.082 42 I HN 0.103 nan 8.210 nan 0.000 0.420 43 K N 0.903 121.273 120.400 -0.050 0.000 2.097 43 K HA -0.184 4.136 4.320 0.000 0.000 0.206 43 K C 1.948 178.539 176.600 -0.015 0.000 1.049 43 K CA 1.392 57.657 56.287 -0.036 0.000 0.933 43 K CB -0.121 32.359 32.500 -0.035 0.000 0.717 43 K HN 0.388 nan 8.250 nan 0.000 0.442 44 E N 0.930 121.129 120.200 -0.002 0.000 2.051 44 E HA -0.196 4.154 4.350 0.000 0.000 0.192 44 E C 1.884 178.491 176.600 0.011 0.000 0.991 44 E CA 1.288 57.693 56.400 0.007 0.000 0.799 44 E CB 0.014 29.723 29.700 0.016 0.000 0.748 44 E HN 0.367 nan 8.360 nan 0.000 0.449 45 E N 0.148 120.359 120.200 0.018 0.000 2.204 45 E HA -0.044 4.306 4.350 0.000 0.000 0.194 45 E C 1.341 177.942 176.600 0.001 0.000 0.989 45 E CA 0.329 56.740 56.400 0.018 0.000 0.824 45 E CB -0.133 29.588 29.700 0.035 0.000 0.756 45 E HN 0.309 nan 8.360 nan 0.000 0.477 46 G N 1.312 110.106 108.800 -0.011 0.000 2.591 46 G HA2 -0.473 3.487 3.960 0.000 0.000 0.298 46 G HA3 -0.473 3.487 3.960 0.000 0.000 0.298 46 G C 1.188 176.076 174.900 -0.021 0.000 1.195 46 G CA 1.176 46.267 45.100 -0.016 0.000 0.989 46 G HN 0.457 nan 8.290 nan 0.000 0.551 47 S N 0.131 115.823 115.700 -0.013 0.000 2.474 47 S HA 0.019 4.489 4.470 0.000 0.000 0.235 47 S C 1.590 176.182 174.600 -0.013 0.000 0.997 47 S CA 1.624 59.816 58.200 -0.013 0.000 0.949 47 S CB 0.023 63.219 63.200 -0.007 0.000 0.766 47 S HN 0.616 nan 8.310 nan 0.000 0.517 48 R N 2.051 122.546 120.500 -0.008 0.000 2.978 48 R HA 0.349 4.689 4.340 0.000 0.000 0.298 48 R C -0.133 176.167 176.300 -0.000 0.000 1.296 48 R CA -0.000 56.099 56.100 -0.001 0.000 1.181 48 R CB -0.553 29.751 30.300 0.007 0.000 1.348 48 R HN 0.386 nan 8.270 nan 0.000 0.585 49 S N 1.105 116.789 115.700 -0.027 0.000 2.438 49 S HA 0.326 4.796 4.470 0.000 0.000 0.293 49 S C -1.616 172.939 174.600 -0.074 0.000 1.141 49 S CA -1.599 56.568 58.200 -0.055 0.000 1.080 49 S CB 1.332 64.451 63.200 -0.134 0.000 0.978 49 S HN 0.017 nan 8.310 nan 0.000 0.479 50 P HA 0.036 nan 4.420 nan 0.000 0.218 50 P C 0.083 177.335 177.300 -0.079 0.000 1.149 50 P CA 0.594 63.702 63.100 0.014 0.000 0.817 50 P CB -0.041 31.742 31.700 0.139 0.000 0.785 51 A N 0.260 122.873 122.820 -0.345 0.000 2.584 51 A HA -0.089 4.231 4.320 0.000 0.000 0.239 51 A C 0.664 178.121 177.584 -0.212 0.000 1.043 51 A CA 0.804 52.540 52.037 -0.502 0.000 0.756 51 A CB -0.448 17.845 19.000 -1.177 0.000 0.963 51 A HN 0.132 nan 8.150 nan 0.000 0.511 52 D N 0.569 120.908 120.400 -0.101 0.000 2.431 52 D HA 0.243 4.883 4.640 0.000 0.000 0.235 52 D C -0.033 176.270 176.300 0.004 0.000 0.980 52 D CA 0.642 54.618 54.000 -0.040 0.000 0.912 52 D CB 0.375 41.161 40.800 -0.023 0.000 1.056 52 D HN 0.336 nan 8.370 nan 0.000 0.494 53 V N 0.484 120.417 119.914 0.031 0.000 2.914 53 V HA 0.436 4.556 4.120 0.000 0.000 0.314 53 V C -1.555 174.682 176.094 0.239 0.000 1.084 53 V CA -1.036 61.347 62.300 0.138 0.000 0.963 53 V CB 2.679 34.611 31.823 0.181 0.000 1.025 53 V HN -0.025 nan 8.190 nan 0.000 0.432 54 F N 4.131 124.156 119.950 0.126 0.000 2.445 54 F HA 0.593 5.120 4.527 0.000 0.000 0.348 54 F C -1.341 174.613 175.800 0.256 0.000 1.125 54 F CA -1.168 56.930 58.000 0.164 0.000 0.983 54 F CB 1.184 40.239 39.000 0.093 0.000 1.198 54 F HN 0.507 nan 8.300 nan 0.000 0.436 55 Y N 6.039 126.128 120.300 -0.352 0.000 2.417 55 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 55 Y C -0.565 174.929 175.900 -0.677 0.000 0.961 55 Y CA -1.203 56.695 58.100 -0.337 0.000 1.215 55 Y CB 0.772 39.218 38.460 -0.024 0.000 1.120 55 Y HN 0.599 nan 8.280 nan 0.000 0.499 56 S N 3.987 119.146 115.700 -0.902 0.000 2.532 56 S HA 0.335 4.806 4.470 0.000 0.000 0.301 56 S C 0.339 174.621 174.600 -0.530 0.000 1.083 56 S CA -0.739 56.974 58.200 -0.813 0.000 1.025 56 S CB 1.690 64.423 63.200 -0.778 0.000 1.056 56 S HN 0.681 nan 8.310 nan 0.000 0.494 57 E N 1.360 121.333 120.200 -0.378 0.000 2.489 57 E HA 0.086 4.436 4.350 0.000 0.000 0.193 57 E C -0.506 175.994 176.600 -0.167 0.000 1.057 57 E CA 0.186 56.421 56.400 -0.275 0.000 0.866 57 E CB 0.046 29.614 29.700 -0.221 0.000 0.916 57 E HN 0.630 nan 8.360 nan 0.000 0.500 58 Q N 0.468 120.176 119.800 -0.153 0.000 2.356 58 Q HA 0.311 4.651 4.340 0.000 0.000 0.270 58 Q C 0.821 176.738 176.000 -0.139 0.000 1.058 58 Q CA -0.695 55.054 55.803 -0.090 0.000 0.802 58 Q CB 2.066 30.788 28.738 -0.026 0.000 1.303 58 Q HN 0.052 nan 8.270 nan 0.000 0.444 59 I N 2.621 123.107 120.570 -0.141 0.000 2.400 59 I HA -0.053 4.117 4.170 0.000 0.000 0.248 59 I C -0.810 175.178 176.117 -0.216 0.000 1.109 59 I CA -0.155 60.977 61.300 -0.279 0.000 1.425 59 I CB -1.842 36.039 38.000 -0.199 0.000 1.094 59 I HN 0.427 nan 8.210 nan 0.000 0.425 60 P HA -0.151 nan 4.420 nan 0.000 0.216 60 P C 1.699 178.984 177.300 -0.025 0.000 1.153 60 P CA 2.033 65.113 63.100 -0.032 0.000 0.858 60 P CB 0.033 31.734 31.700 0.002 0.000 0.789 61 A N -0.997 121.822 122.820 -0.002 0.000 1.940 61 A HA -0.185 4.135 4.320 0.000 0.000 0.219 61 A C 2.192 179.812 177.584 0.060 0.000 1.176 61 A CA 1.480 53.556 52.037 0.065 0.000 0.631 61 A CB -1.612 17.503 19.000 0.193 0.000 0.814 61 A HN 0.140 nan 8.150 nan 0.000 0.446 62 L N -1.090 120.110 121.223 -0.037 0.000 2.072 62 L HA -0.130 4.210 4.340 0.000 0.000 0.205 62 L C 3.110 179.935 176.870 -0.076 0.000 1.079 62 L CA 0.872 55.627 54.840 -0.142 0.000 0.752 62 L CB -0.501 41.124 42.059 -0.723 0.000 0.906 62 L HN 0.429 nan 8.230 nan 0.000 0.436 63 A N -0.192 122.591 122.820 -0.060 0.000 1.883 63 A HA -0.242 4.078 4.320 0.000 0.000 0.217 63 A C 2.345 179.983 177.584 0.089 0.000 1.186 63 A CA 2.522 54.624 52.037 0.108 0.000 0.624 63 A CB -1.044 18.010 19.000 0.089 0.000 0.822 63 A HN 0.408 nan 8.150 nan 0.000 0.444 64 T N 0.600 115.178 114.554 0.039 0.000 2.720 64 T HA -0.128 4.222 4.350 0.000 0.000 0.268 64 T C 1.763 176.474 174.700 0.019 0.000 1.037 64 T CA 1.604 63.718 62.100 0.024 0.000 1.144 64 T CB -0.420 68.449 68.868 0.001 0.000 0.864 64 T HN 0.392 nan 8.240 nan 0.000 0.444 65 L N 0.763 121.991 121.223 0.008 0.000 2.141 65 L HA -0.021 4.319 4.340 0.000 0.000 0.209 65 L C 2.831 179.738 176.870 0.061 0.000 1.094 65 L CA 0.916 55.756 54.840 -0.001 0.000 0.763 65 L CB -0.503 41.530 42.059 -0.044 0.000 0.908 65 L HN 0.276 nan 8.230 nan 0.000 0.437 66 S N -0.144 115.631 115.700 0.125 0.000 2.395 66 S HA -0.048 4.422 4.470 0.000 0.000 0.225 66 S C 2.128 176.786 174.600 0.097 0.000 1.027 66 S CA 0.946 59.239 58.200 0.155 0.000 0.965 66 S CB 0.046 63.411 63.200 0.275 0.000 0.812 66 S HN 0.392 nan 8.310 nan 0.000 0.482 67 A N 1.027 123.898 122.820 0.085 0.000 1.930 67 A HA 0.361 4.681 4.320 0.000 0.000 0.217 67 A C 2.221 179.828 177.584 0.037 0.000 1.175 67 A CA 1.484 53.556 52.037 0.058 0.000 0.627 67 A CB -0.996 18.035 19.000 0.053 0.000 0.815 67 A HN 0.754 nan 8.150 nan 0.000 0.443 68 A N -0.846 121.992 122.820 0.030 0.000 2.251 68 A HA 0.218 4.538 4.320 0.000 0.000 0.209 68 A C 0.491 178.085 177.584 0.016 0.000 1.187 68 A CA 0.136 52.182 52.037 0.016 0.000 0.823 68 A CB -0.431 18.571 19.000 0.003 0.000 0.846 68 A HN 0.483 nan 8.150 nan 0.000 0.486 69 N N -0.697 118.020 118.700 0.028 0.000 2.573 69 N HA -0.136 4.604 4.740 0.000 0.000 0.280 69 N C 0.005 175.526 175.510 0.018 0.000 1.187 69 N CA 1.028 54.094 53.050 0.028 0.000 0.717 69 N CB -1.122 37.377 38.487 0.020 0.000 0.899 69 N HN 0.564 nan 8.380 nan 0.000 0.546 70 L N -0.352 120.884 121.223 0.022 0.000 3.360 70 L HA 0.291 4.631 4.340 0.000 0.000 0.303 70 L C 0.163 177.045 176.870 0.021 0.000 1.218 70 L CA 0.060 54.903 54.840 0.005 0.000 1.059 70 L CB 0.387 42.433 42.059 -0.022 0.000 1.468 70 L HN 0.150 nan 8.230 nan 0.000 0.614 71 L N 0.784 122.040 121.223 0.055 0.000 2.296 71 L HA 0.403 4.743 4.340 0.000 0.000 0.286 71 L C 0.374 177.287 176.870 0.071 0.000 1.023 71 L CA -0.502 54.390 54.840 0.088 0.000 0.812 71 L CB 1.585 43.741 42.059 0.161 0.000 1.223 71 L HN 0.004 nan 8.230 nan 0.000 0.421 72 E N 4.546 124.785 120.200 0.064 0.000 2.408 72 E HA 0.184 4.534 4.350 0.000 0.000 0.259 72 E C -2.250 174.378 176.600 0.046 0.000 1.110 72 E CA -1.339 55.089 56.400 0.047 0.000 0.929 72 E CB 0.900 30.627 29.700 0.045 0.000 0.971 72 E HN 0.298 nan 8.360 nan 0.000 0.438 73 P HA 0.205 nan 4.420 nan 0.000 0.285 73 P C -0.568 176.739 177.300 0.012 0.000 1.259 73 P CA -0.061 63.044 63.100 0.007 0.000 0.794 73 P CB 0.643 32.341 31.700 -0.003 0.000 0.940 74 L N 5.502 126.726 121.223 0.001 0.000 2.307 74 L HA 0.413 4.753 4.340 0.000 0.000 0.282 74 L C -1.632 175.235 176.870 -0.005 0.000 1.051 74 L CA -2.417 52.428 54.840 0.009 0.000 0.804 74 L CB 0.950 43.019 42.059 0.017 0.000 1.197 74 L HN 0.245 nan 8.230 nan 0.000 0.431 75 P HA -0.053 nan 4.420 nan 0.000 0.266 75 P C 0.291 177.587 177.300 -0.008 0.000 1.193 75 P CA -0.125 62.976 63.100 0.001 0.000 0.770 75 P CB 0.923 32.631 31.700 0.013 0.000 0.836 76 A N 2.777 125.590 122.820 -0.012 0.000 2.024 76 A HA -0.184 4.136 4.320 0.000 0.000 0.220 76 A C 2.261 179.839 177.584 -0.011 0.000 1.164 76 A CA 2.042 54.068 52.037 -0.018 0.000 0.643 76 A CB -1.461 17.528 19.000 -0.018 0.000 0.806 76 A HN 0.685 nan 8.150 nan 0.000 0.451 77 S N -1.103 114.596 115.700 -0.002 0.000 2.423 77 S HA -0.128 4.342 4.470 0.000 0.000 0.231 77 S C 1.728 176.331 174.600 0.005 0.000 1.014 77 S CA 1.832 60.035 58.200 0.004 0.000 0.965 77 S CB -0.945 62.261 63.200 0.010 0.000 0.785 77 S HN 0.473 nan 8.310 nan 0.000 0.495 78 T N 2.341 116.898 114.554 0.005 0.000 2.942 78 T HA 0.272 4.622 4.350 0.000 0.000 0.265 78 T C 1.636 176.336 174.700 0.001 0.000 1.062 78 T CA 1.086 63.189 62.100 0.006 0.000 1.139 78 T CB -0.316 68.560 68.868 0.012 0.000 0.883 78 T HN 0.440 nan 8.240 nan 0.000 0.468 79 I N 1.371 121.934 120.570 -0.012 0.000 2.876 79 I HA -0.028 4.142 4.170 0.000 0.000 0.264 79 I C 2.107 178.212 176.117 -0.020 0.000 1.204 79 I CA 0.478 61.763 61.300 -0.026 0.000 1.485 79 I CB -0.281 37.682 38.000 -0.062 0.000 1.103 79 I HN 0.146 nan 8.210 nan 0.000 0.446 80 N N 0.908 119.601 118.700 -0.010 0.000 2.216 80 N HA -0.127 4.613 4.740 0.000 0.000 0.183 80 N C 1.630 177.148 175.510 0.013 0.000 1.017 80 N CA 0.876 53.925 53.050 -0.002 0.000 0.861 80 N CB -0.165 38.324 38.487 0.004 0.000 0.986 80 N HN 0.279 nan 8.380 nan 0.000 0.428 81 E N 0.561 120.772 120.200 0.018 0.000 2.063 81 E HA -0.208 4.142 4.350 0.000 0.000 0.221 81 E C 1.887 178.503 176.600 0.026 0.000 1.052 81 E CA 2.176 58.595 56.400 0.031 0.000 0.891 81 E CB -1.008 28.701 29.700 0.016 0.000 0.792 81 E HN 0.572 nan 8.360 nan 0.000 0.482 82 T N -1.234 113.332 114.554 0.020 0.000 3.148 82 T HA 0.021 4.371 4.350 0.000 0.000 0.253 82 T C 1.086 175.795 174.700 0.014 0.000 1.134 82 T CA -0.102 62.014 62.100 0.026 0.000 1.051 82 T CB -0.020 68.878 68.868 0.049 0.000 0.959 82 T HN -0.015 nan 8.240 nan 0.000 0.525 83 R N 1.382 121.882 120.500 0.001 0.000 2.501 83 R HA 0.355 4.695 4.340 0.000 0.000 0.319 83 R C 0.227 176.518 176.300 -0.014 0.000 0.913 83 R CA 0.619 56.710 56.100 -0.015 0.000 1.104 83 R CB -0.462 29.827 30.300 -0.018 0.000 0.901 83 R HN 0.602 nan 8.270 nan 0.000 0.407 84 G N 2.869 111.656 108.800 -0.021 0.000 2.677 84 G HA2 0.184 4.144 3.960 0.000 0.000 0.291 84 G HA3 0.184 4.144 3.960 0.000 0.000 0.291 84 G C -1.610 173.275 174.900 -0.025 0.000 1.435 84 G CA -0.844 44.247 45.100 -0.016 0.000 0.826 84 G HN 0.486 nan 8.290 nan 0.000 0.491 85 K N -0.192 120.199 120.400 -0.016 0.000 2.368 85 K HA 0.456 4.776 4.320 0.000 0.000 0.282 85 K C 1.371 177.963 176.600 -0.014 0.000 1.035 85 K CA 1.348 57.624 56.287 -0.018 0.000 0.973 85 K CB 0.462 32.955 32.500 -0.011 0.000 0.957 85 K HN 1.562 nan 8.250 nan 0.000 0.474 86 G N 2.129 110.911 108.800 -0.031 0.000 2.299 86 G HA2 -0.262 3.698 3.960 0.000 0.000 0.237 86 G HA3 -0.262 3.698 3.960 0.000 0.000 0.237 86 G C -0.075 174.741 174.900 -0.139 0.000 1.027 86 G CA 0.047 45.130 45.100 -0.028 0.000 0.619 86 G HN 0.541 nan 8.290 nan 0.000 0.513 87 V N 3.631 123.448 119.914 -0.161 0.000 2.450 87 V HA 0.334 4.454 4.120 0.000 0.000 0.281 87 V C -1.170 174.767 176.094 -0.262 0.000 1.019 87 V CA -0.721 61.387 62.300 -0.321 0.000 1.062 87 V CB 0.745 32.490 31.823 -0.131 0.000 0.979 87 V HN 0.228 nan 8.190 nan 0.000 0.477 88 P HA 0.092 nan 4.420 nan 0.000 0.264 88 P C -0.587 176.723 177.300 0.017 0.000 1.179 88 P CA 0.323 63.389 63.100 -0.057 0.000 0.763 88 P CB 0.457 32.191 31.700 0.055 0.000 0.806 89 V N 2.064 121.942 119.914 -0.059 0.000 2.769 89 V HA 0.685 4.805 4.120 0.000 0.000 0.312 89 V C -0.039 175.778 176.094 -0.463 0.000 1.061 89 V CA -0.942 61.198 62.300 -0.268 0.000 0.931 89 V CB 2.083 33.799 31.823 -0.178 0.000 1.010 89 V HN 0.593 nan 8.190 nan 0.000 0.433 90 A N 2.110 124.432 122.820 -0.830 0.000 2.260 90 A HA 0.743 5.063 4.320 0.000 0.000 0.314 90 A C 1.128 178.471 177.584 -0.402 0.000 1.257 90 A CA 0.190 51.722 52.037 -0.842 0.000 0.871 90 A CB 1.127 19.165 19.000 -1.603 0.000 1.166 90 A HN 1.350 nan 8.150 nan 0.000 0.522 91 A N 2.743 125.434 122.820 -0.214 0.000 1.917 91 A HA -0.134 4.186 4.320 0.000 0.000 0.219 91 A C 1.893 179.398 177.584 -0.131 0.000 1.182 91 A CA 1.687 53.647 52.037 -0.129 0.000 0.633 91 A CB -0.278 18.685 19.000 -0.062 0.000 0.819 91 A HN 0.700 nan 8.150 nan 0.000 0.448 92 K N -0.721 119.597 120.400 -0.137 0.000 2.439 92 K HA -0.022 4.298 4.320 0.000 0.000 0.197 92 K C -0.063 176.456 176.600 -0.136 0.000 1.041 92 K CA 0.827 57.053 56.287 -0.102 0.000 0.970 92 K CB -0.080 32.389 32.500 -0.050 0.000 0.773 92 K HN 0.628 nan 8.250 nan 0.000 0.479 93 K N 0.940 121.199 120.400 -0.235 0.000 3.129 93 K HA -0.161 4.160 4.320 0.000 0.000 0.273 93 K C -0.218 176.285 176.600 -0.161 0.000 1.123 93 K CA 1.147 57.301 56.287 -0.220 0.000 0.800 93 K CB -1.315 31.107 32.500 -0.129 0.000 1.238 93 K HN 0.313 nan 8.250 nan 0.000 0.492 94 D N -0.381 119.912 120.400 -0.180 0.000 2.379 94 D HA 0.019 4.659 4.640 0.000 0.000 0.208 94 D C 0.798 177.179 176.300 0.136 0.000 1.065 94 D CA 0.286 54.282 54.000 -0.007 0.000 0.848 94 D CB -0.053 40.788 40.800 0.068 0.000 0.949 94 D HN 0.539 nan 8.370 nan 0.000 0.509 95 W N 0.389 121.715 121.300 0.042 0.000 3.003 95 W HA 0.665 5.325 4.660 0.000 0.000 0.362 95 W C -1.461 175.078 176.519 0.033 0.000 1.213 95 W CA -1.352 56.025 57.345 0.054 0.000 1.157 95 W CB 0.717 30.225 29.460 0.080 0.000 1.493 95 W HN -0.192 nan 8.180 nan 0.000 0.589 96 V N -1.755 118.552 119.914 0.656 0.000 3.012 96 V HA 0.844 4.964 4.120 0.000 0.000 0.307 96 V C -0.647 175.749 176.094 0.503 0.000 1.166 96 V CA -1.080 61.486 62.300 0.444 0.000 0.974 96 V CB 0.675 32.605 31.823 0.178 0.000 1.040 96 V HN 1.071 nan 8.190 nan 0.000 0.428 97 A N 3.053 126.110 122.820 0.395 0.000 2.320 97 A HA 0.782 5.102 4.320 0.000 0.000 0.287 97 A C 0.456 178.151 177.584 0.184 0.000 1.181 97 A CA -0.521 51.679 52.037 0.272 0.000 0.831 97 A CB 0.483 19.607 19.000 0.207 0.000 1.102 97 A HN 1.094 nan 8.150 nan 0.000 0.513 98 L N 1.951 123.274 121.223 0.167 0.000 2.470 98 L HA 0.204 4.544 4.340 0.000 0.000 0.219 98 L C 0.924 177.872 176.870 0.131 0.000 1.071 98 L CA 0.838 55.757 54.840 0.131 0.000 0.850 98 L CB -0.143 42.003 42.059 0.146 0.000 1.040 98 L HN 0.866 nan 8.230 nan 0.000 0.475 99 S N -1.388 114.408 115.700 0.160 0.000 2.656 99 S HA 0.718 5.188 4.470 0.000 0.000 0.265 99 S C -0.760 173.905 174.600 0.108 0.000 1.132 99 S CA -0.252 58.032 58.200 0.141 0.000 0.819 99 S CB 1.523 64.772 63.200 0.080 0.000 1.119 99 S HN 0.042 nan 8.310 nan 0.000 0.476 100 G N -0.081 108.719 108.800 -0.001 0.000 2.706 100 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 100 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 100 G C -1.743 173.079 174.900 -0.130 0.000 1.403 100 G CA -0.940 43.995 45.100 -0.276 0.000 0.954 100 G HN 0.648 nan 8.290 nan 0.000 0.500 101 R N 0.157 120.564 120.500 -0.155 0.000 2.540 101 R HA 0.748 5.088 4.340 0.000 0.000 0.287 101 R C 0.047 176.324 176.300 -0.039 0.000 0.980 101 R CA -0.547 55.567 56.100 0.024 0.000 0.966 101 R CB 1.856 32.216 30.300 0.100 0.000 1.106 101 R HN 0.459 nan 8.270 nan 0.000 0.480 102 S N 0.880 116.618 115.700 0.064 0.000 2.503 102 S HA 0.435 4.905 4.470 0.000 0.000 0.301 102 S C -0.566 174.043 174.600 0.014 0.000 1.087 102 S CA -0.838 57.359 58.200 -0.006 0.000 1.042 102 S CB 0.718 63.924 63.200 0.010 0.000 1.043 102 S HN 0.348 nan 8.310 nan 0.000 0.489 103 R N 2.023 122.509 120.500 -0.024 0.000 2.490 103 R HA 0.497 4.837 4.340 0.000 0.000 0.280 103 R C -0.317 175.911 176.300 -0.121 0.000 1.077 103 R CA -0.043 56.036 56.100 -0.034 0.000 1.065 103 R CB 0.920 31.206 30.300 -0.023 0.000 1.003 103 R HN 0.618 nan 8.270 nan 0.000 0.470 104 V N -0.926 118.893 119.914 -0.158 0.000 3.216 104 V HA 0.508 4.628 4.120 0.000 0.000 0.302 104 V C -0.755 175.208 176.094 -0.218 0.000 1.286 104 V CA -1.060 61.058 62.300 -0.303 0.000 1.048 104 V CB 2.326 33.853 31.823 -0.492 0.000 1.081 104 V HN 0.298 nan 8.190 nan 0.000 0.442 105 V N 1.999 121.767 119.914 -0.243 0.000 2.313 105 V HA 0.453 4.573 4.120 0.000 0.000 0.278 105 V C 0.018 176.033 176.094 -0.132 0.000 1.017 105 V CA -0.489 61.691 62.300 -0.200 0.000 0.823 105 V CB 1.372 33.071 31.823 -0.207 0.000 1.010 105 V HN 0.834 nan 8.190 nan 0.000 0.443 106 V N 8.318 128.162 119.914 -0.116 0.000 2.432 106 V HA 0.527 4.647 4.120 0.000 0.000 0.271 106 V C -0.480 175.644 176.094 0.050 0.000 1.046 106 V CA -0.102 62.148 62.300 -0.083 0.000 0.945 106 V CB 0.861 32.620 31.823 -0.107 0.000 0.992 106 V HN 0.801 nan 8.190 nan 0.000 0.471 107 Y N 3.587 123.821 120.300 -0.110 0.000 2.630 107 Y HA 0.735 5.285 4.550 -0.000 0.000 0.337 107 Y C -0.445 175.474 175.900 0.031 0.000 1.051 107 Y CA -2.404 55.685 58.100 -0.019 0.000 1.121 107 Y CB 0.940 39.413 38.460 0.021 0.000 1.299 107 Y HN 0.513 nan 8.280 nan 0.000 0.498 108 D N 0.969 121.397 120.400 0.047 0.000 2.396 108 D HA 0.134 4.774 4.640 0.000 0.000 0.225 108 D C 1.012 177.316 176.300 0.007 0.000 1.121 108 D CA 0.093 54.091 54.000 -0.004 0.000 0.853 108 D CB 1.249 42.088 40.800 0.065 0.000 1.043 108 D HN 0.802 nan 8.370 nan 0.000 0.500 109 T N 1.782 116.274 114.554 -0.102 0.000 2.881 109 T HA -0.176 4.174 4.350 0.000 0.000 0.270 109 T C 1.780 176.529 174.700 0.082 0.000 1.068 109 T CA 0.826 62.926 62.100 -0.000 0.000 1.131 109 T CB -0.015 68.840 68.868 -0.021 0.000 0.871 109 T HN 0.325 nan 8.240 nan 0.000 0.479 110 R N 1.230 121.772 120.500 0.070 0.000 2.083 110 R HA 0.031 4.371 4.340 0.000 0.000 0.237 110 R C 2.571 178.903 176.300 0.053 0.000 1.137 110 R CA 1.684 57.813 56.100 0.049 0.000 0.951 110 R CB -0.124 30.162 30.300 -0.024 0.000 0.851 110 R HN 0.435 nan 8.270 nan 0.000 0.434 111 K N -0.766 119.675 120.400 0.067 0.000 2.335 111 K HA 0.220 4.540 4.320 0.000 0.000 0.195 111 K C 0.163 176.829 176.600 0.109 0.000 1.058 111 K CA 0.239 56.569 56.287 0.072 0.000 0.988 111 K CB 0.651 33.187 32.500 0.059 0.000 0.880 111 K HN 0.015 nan 8.250 nan 0.000 0.513 112 L N 0.276 121.606 121.223 0.179 0.000 2.354 112 L HA 0.378 4.718 4.340 0.000 0.000 0.269 112 L C -0.351 176.706 176.870 0.313 0.000 1.005 112 L CA -0.837 54.148 54.840 0.243 0.000 0.819 112 L CB 2.001 44.262 42.059 0.337 0.000 1.311 112 L HN -0.121 nan 8.230 nan 0.000 0.423 113 S N -0.141 115.689 115.700 0.217 0.000 2.578 113 S HA 0.237 4.707 4.470 0.000 0.000 0.301 113 S C 0.747 175.389 174.600 0.069 0.000 1.091 113 S CA -0.529 57.790 58.200 0.198 0.000 1.032 113 S CB 1.578 64.847 63.200 0.115 0.000 1.064 113 S HN 0.678 nan 8.310 nan 0.000 0.508 114 E N 1.623 121.851 120.200 0.047 0.000 2.219 114 E HA -0.130 4.220 4.350 0.000 0.000 0.198 114 E C 1.028 177.579 176.600 -0.081 0.000 0.998 114 E CA 1.044 57.371 56.400 -0.122 0.000 0.818 114 E CB 0.053 29.753 29.700 -0.001 0.000 0.741 114 E HN 0.484 nan 8.360 nan 0.000 0.477 115 K N 0.539 120.931 120.400 -0.013 0.000 2.486 115 K HA -0.050 4.270 4.320 0.000 0.000 0.194 115 K C 1.049 177.654 176.600 0.008 0.000 1.033 115 K CA 0.424 56.709 56.287 -0.004 0.000 1.004 115 K CB 0.236 32.743 32.500 0.012 0.000 0.798 115 K HN 0.182 nan 8.250 nan 0.000 0.495 116 D N 0.469 120.881 120.400 0.021 0.000 2.277 116 D HA 0.046 4.686 4.640 0.000 0.000 0.209 116 D C 1.039 177.440 176.300 0.169 0.000 0.970 116 D CA 0.143 54.190 54.000 0.078 0.000 0.874 116 D CB 0.415 41.276 40.800 0.102 0.000 0.982 116 D HN 0.084 nan 8.370 nan 0.000 0.504 117 L N 1.643 122.926 121.223 0.099 0.000 2.479 117 L HA 0.050 4.390 4.340 0.000 0.000 0.270 117 L C 1.099 177.991 176.870 0.037 0.000 1.236 117 L CA -0.170 54.752 54.840 0.137 0.000 0.823 117 L CB 0.346 42.370 42.059 -0.057 0.000 1.098 117 L HN -0.166 nan 8.230 nan 0.000 0.500 118 E N 0.683 120.802 120.200 -0.135 0.000 2.371 118 E HA 0.091 4.442 4.350 0.000 0.000 0.257 118 E C 0.356 176.841 176.600 -0.191 0.000 1.134 118 E CA -0.146 56.075 56.400 -0.298 0.000 0.919 118 E CB 0.837 30.033 29.700 -0.840 0.000 1.025 118 E HN 0.396 nan 8.360 nan 0.000 0.438 119 K N -0.011 120.292 120.400 -0.162 0.000 2.361 119 K HA 0.071 4.391 4.320 0.000 0.000 0.196 119 K C 0.666 177.200 176.600 -0.110 0.000 1.039 119 K CA 0.266 56.480 56.287 -0.122 0.000 1.001 119 K CB 0.469 32.908 32.500 -0.101 0.000 0.795 119 K HN 0.154 nan 8.250 nan 0.000 0.495 120 S N -0.081 115.530 115.700 -0.147 0.000 2.575 120 S HA 0.123 4.593 4.470 0.000 0.000 0.278 120 S C 0.528 175.043 174.600 -0.142 0.000 1.139 120 S CA -0.708 57.420 58.200 -0.120 0.000 0.954 120 S CB 1.915 65.055 63.200 -0.101 0.000 1.054 120 S HN -0.048 nan 8.310 nan 0.000 0.483 121 V N 6.266 126.143 119.914 -0.062 0.000 2.546 121 V HA -0.146 3.974 4.120 0.000 0.000 0.254 121 V C 1.715 177.898 176.094 0.148 0.000 1.076 121 V CA 2.314 64.678 62.300 0.106 0.000 1.087 121 V CB -0.678 31.122 31.823 -0.038 0.000 0.674 121 V HN 0.848 nan 8.190 nan 0.000 0.470 122 L N 0.167 121.310 121.223 -0.132 0.000 2.275 122 L HA -0.075 4.265 4.340 0.000 0.000 0.215 122 L C 2.130 179.112 176.870 0.187 0.000 1.119 122 L CA 1.132 55.939 54.840 -0.054 0.000 0.790 122 L CB -0.808 41.148 42.059 -0.172 0.000 0.919 122 L HN 0.376 nan 8.230 nan 0.000 0.443 123 N N -0.555 118.140 118.700 -0.008 0.000 2.512 123 N HA -0.143 4.597 4.740 0.000 0.000 0.183 123 N C 1.539 177.017 175.510 -0.053 0.000 1.073 123 N CA 0.990 54.000 53.050 -0.068 0.000 0.911 123 N CB -0.105 38.260 38.487 -0.203 0.000 0.964 123 N HN 0.377 nan 8.380 nan 0.000 0.447 124 Y N 0.940 121.283 120.300 0.071 0.000 2.457 124 Y HA 0.154 4.704 4.550 -0.000 0.000 0.292 124 Y C 1.628 177.581 175.900 0.089 0.000 1.125 124 Y CA -0.021 58.028 58.100 -0.085 0.000 1.254 124 Y CB -0.196 38.139 38.460 -0.208 0.000 1.012 124 Y HN -0.057 nan 8.280 nan 0.000 0.555 125 A N 0.951 123.939 122.820 0.280 0.000 3.033 125 A HA 0.369 4.689 4.320 0.000 0.000 0.250 125 A C 0.429 178.154 177.584 0.235 0.000 1.633 125 A CA 0.407 52.547 52.037 0.171 0.000 1.290 125 A CB -1.430 17.590 19.000 0.033 0.000 1.048 125 A HN 0.262 nan 8.150 nan 0.000 0.648 126 T N -4.632 110.027 114.554 0.175 0.000 2.883 126 T HA 0.578 4.928 4.350 0.000 0.000 0.296 126 T C -2.497 171.891 174.700 -0.520 0.000 1.117 126 T CA -1.655 60.412 62.100 -0.056 0.000 1.006 126 T CB 1.646 70.531 68.868 0.028 0.000 1.191 126 T HN -0.091 nan 8.240 nan 0.000 0.508 127 P HA -0.107 nan 4.420 nan 0.000 0.217 127 P C 1.455 178.509 177.300 -0.410 0.000 1.148 127 P CA 1.097 63.648 63.100 -0.914 0.000 0.828 127 P CB 0.116 31.541 31.700 -0.459 0.000 0.783 128 K N -1.291 118.966 120.400 -0.239 0.000 2.103 128 K HA -0.156 4.164 4.320 0.000 0.000 0.207 128 K C 0.561 176.976 176.600 -0.307 0.000 1.048 128 K CA 1.229 57.376 56.287 -0.234 0.000 0.930 128 K CB -0.366 32.012 32.500 -0.204 0.000 0.716 128 K HN 0.176 nan 8.250 nan 0.000 0.444 129 W N 2.334 123.605 121.300 -0.048 0.000 3.121 129 W HA 0.189 4.849 4.660 0.000 0.000 0.441 129 W C -0.275 176.291 176.519 0.077 0.000 0.878 129 W CA -0.828 56.553 57.345 0.060 0.000 2.101 129 W CB 0.271 29.838 29.460 0.178 0.000 1.067 129 W HN -0.139 nan 8.180 nan 0.000 0.834 130 K N 1.756 122.239 120.400 0.139 0.000 2.412 130 K HA -0.016 4.304 4.320 0.000 0.000 0.284 130 K C 0.917 177.616 176.600 0.166 0.000 1.046 130 K CA 0.633 57.041 56.287 0.201 0.000 0.999 130 K CB -0.061 32.525 32.500 0.144 0.000 0.941 130 K HN 0.165 nan 8.250 nan 0.000 0.474 131 N N 3.156 121.967 118.700 0.186 0.000 2.713 131 N HA -0.243 4.497 4.740 0.000 0.000 0.251 131 N C -0.328 175.283 175.510 0.170 0.000 1.117 131 N CA 1.177 54.310 53.050 0.138 0.000 0.770 131 N CB -0.633 37.906 38.487 0.086 0.000 1.137 131 N HN 0.711 nan 8.380 nan 0.000 0.566 132 R N -0.369 120.291 120.500 0.267 0.000 2.508 132 R HA 0.340 4.680 4.340 0.000 0.000 0.300 132 R C -0.123 176.500 176.300 0.539 0.000 0.970 132 R CA -0.207 56.119 56.100 0.376 0.000 1.102 132 R CB 0.843 31.324 30.300 0.302 0.000 1.246 132 R HN 0.152 nan 8.270 nan 0.000 0.539 133 I N -0.186 120.594 120.570 0.350 0.000 2.610 133 I HA 0.381 4.551 4.170 0.000 0.000 0.289 133 I C -0.631 175.569 176.117 0.139 0.000 1.163 133 I CA -0.550 60.832 61.300 0.136 0.000 1.044 133 I CB 1.821 39.782 38.000 -0.067 0.000 1.251 133 I HN 0.026 nan 8.210 nan 0.000 0.424 134 G N 5.538 114.416 108.800 0.130 0.000 2.491 134 G HA2 0.655 4.615 3.960 0.000 0.000 0.327 134 G HA3 0.655 4.615 3.960 0.000 0.000 0.327 134 G C -1.663 173.341 174.900 0.173 0.000 1.189 134 G CA -0.388 44.837 45.100 0.208 0.000 0.956 134 G HN 0.780 nan 8.290 nan 0.000 0.491 135 Y N -2.793 117.477 120.300 -0.049 0.000 2.656 135 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 135 Y C -1.138 174.602 175.900 -0.268 0.000 1.179 135 Y CA -1.660 56.319 58.100 -0.202 0.000 1.050 135 Y CB 1.375 39.598 38.460 -0.396 0.000 1.308 135 Y HN 0.405 nan 8.280 nan 0.000 0.456 136 V N 2.928 122.646 119.914 -0.327 0.000 2.266 136 V HA 0.284 4.404 4.120 0.000 0.000 0.266 136 V C -1.862 173.986 176.094 -0.410 0.000 1.036 136 V CA -1.436 60.669 62.300 -0.325 0.000 0.828 136 V CB 0.887 32.632 31.823 -0.131 0.000 1.081 136 V HN 0.800 nan 8.190 nan 0.000 0.449 137 P HA -0.111 nan 4.420 nan 0.000 0.225 137 P C 1.125 178.409 177.300 -0.026 0.000 1.148 137 P CA 1.264 64.173 63.100 -0.319 0.000 0.779 137 P CB 0.131 31.779 31.700 -0.088 0.000 0.780 138 T N -3.610 110.909 114.554 -0.058 0.000 3.163 138 T HA 0.158 4.508 4.350 0.000 0.000 0.252 138 T C 0.709 175.436 174.700 0.046 0.000 1.056 138 T CA -0.376 61.727 62.100 0.004 0.000 0.947 138 T CB -0.697 68.153 68.868 -0.031 0.000 1.016 138 T HN 0.137 nan 8.240 nan 0.000 0.554 139 S N -0.232 115.520 115.700 0.087 0.000 2.525 139 S HA 0.631 5.102 4.470 0.000 0.000 0.290 139 S C 1.522 176.232 174.600 0.184 0.000 1.152 139 S CA -0.384 57.891 58.200 0.126 0.000 1.072 139 S CB 1.461 64.735 63.200 0.124 0.000 1.027 139 S HN 0.227 nan 8.310 nan 0.000 0.500 140 G N 1.338 110.227 108.800 0.148 0.000 2.448 140 G HA2 0.041 4.001 3.960 0.000 0.000 0.219 140 G HA3 0.041 4.001 3.960 0.000 0.000 0.219 140 G C 1.344 176.334 174.900 0.149 0.000 1.127 140 G CA 0.578 45.758 45.100 0.134 0.000 0.766 140 G HN 1.052 nan 8.290 nan 0.000 0.552 141 A N 0.341 123.270 122.820 0.182 0.000 1.929 141 A HA 0.152 4.472 4.320 0.000 0.000 0.216 141 A C 2.079 179.782 177.584 0.199 0.000 1.176 141 A CA 1.242 53.387 52.037 0.179 0.000 0.628 141 A CB -0.446 18.680 19.000 0.210 0.000 0.816 141 A HN 0.374 nan 8.150 nan 0.000 0.444 142 F N -0.168 119.847 119.950 0.108 0.000 2.234 142 F HA -0.048 4.479 4.527 0.000 0.000 0.299 142 F C 1.724 177.603 175.800 0.132 0.000 1.087 142 F CA 1.260 59.343 58.000 0.139 0.000 1.340 142 F CB -0.102 38.984 39.000 0.144 0.000 1.031 142 F HN 0.194 nan 8.300 nan 0.000 0.500 143 L N 0.414 121.729 121.223 0.154 0.000 2.072 143 L HA -0.101 4.239 4.340 0.000 0.000 0.205 143 L C 2.280 179.142 176.870 -0.014 0.000 1.079 143 L CA 1.699 56.570 54.840 0.052 0.000 0.752 143 L CB -0.852 41.267 42.059 0.101 0.000 0.906 143 L HN -0.010 nan 8.230 nan 0.000 0.436 144 E N -0.653 119.560 120.200 0.021 0.000 2.265 144 E HA -0.261 4.089 4.350 0.000 0.000 0.196 144 E C 2.002 178.577 176.600 -0.042 0.000 0.996 144 E CA 0.887 57.290 56.400 0.005 0.000 0.832 144 E CB 0.050 29.770 29.700 0.034 0.000 0.756 144 E HN 0.556 nan 8.360 nan 0.000 0.491 145 Q N 0.722 120.473 119.800 -0.082 0.000 2.137 145 Q HA -0.013 4.327 4.340 0.000 0.000 0.198 145 Q C 2.026 177.895 176.000 -0.219 0.000 0.960 145 Q CA 0.962 56.673 55.803 -0.153 0.000 0.847 145 Q CB -0.155 28.487 28.738 -0.160 0.000 0.915 145 Q HN 0.271 nan 8.270 nan 0.000 0.448 146 I N -0.337 120.099 120.570 -0.223 0.000 2.315 146 I HA -0.210 3.960 4.170 0.000 0.000 0.248 146 I C 1.957 177.993 176.117 -0.134 0.000 1.117 146 I CA 0.672 61.864 61.300 -0.179 0.000 1.404 146 I CB -0.254 37.650 38.000 -0.160 0.000 1.071 146 I HN 0.058 nan 8.210 nan 0.000 0.419 147 V N 1.194 121.050 119.914 -0.097 0.000 2.407 147 V HA -0.271 3.849 4.120 0.000 0.000 0.248 147 V C 2.692 178.756 176.094 -0.050 0.000 1.055 147 V CA 2.049 64.317 62.300 -0.052 0.000 1.049 147 V CB -0.865 30.948 31.823 -0.017 0.000 0.662 147 V HN 0.501 nan 8.190 nan 0.000 0.455 148 A N -0.295 122.479 122.820 -0.076 0.000 1.970 148 A HA -0.035 4.285 4.320 0.000 0.000 0.216 148 A C 2.120 179.640 177.584 -0.106 0.000 1.170 148 A CA 1.245 53.237 52.037 -0.076 0.000 0.645 148 A CB -0.407 18.546 19.000 -0.079 0.000 0.816 148 A HN 0.523 nan 8.150 nan 0.000 0.447 149 I N -0.521 119.951 120.570 -0.163 0.000 2.315 149 I HA -0.173 3.997 4.170 0.000 0.000 0.248 149 I C 2.262 178.317 176.117 -0.104 0.000 1.117 149 I CA 0.814 62.002 61.300 -0.187 0.000 1.404 149 I CB -0.483 37.342 38.000 -0.292 0.000 1.071 149 I HN 0.110 nan 8.210 nan 0.000 0.419 150 V N 1.473 121.345 119.914 -0.070 0.000 2.287 150 V HA -0.311 3.809 4.120 0.000 0.000 0.248 150 V C 2.467 178.562 176.094 0.001 0.000 1.053 150 V CA 2.019 64.312 62.300 -0.011 0.000 1.027 150 V CB -0.698 31.142 31.823 0.028 0.000 0.646 150 V HN 0.423 nan 8.190 nan 0.000 0.447 151 K N -0.413 119.982 120.400 -0.007 0.000 2.148 151 K HA -0.024 4.296 4.320 0.000 0.000 0.204 151 K C 1.994 178.584 176.600 -0.016 0.000 1.050 151 K CA 1.157 57.442 56.287 -0.002 0.000 0.942 151 K CB -0.163 32.338 32.500 0.001 0.000 0.724 151 K HN 0.387 nan 8.250 nan 0.000 0.446 152 L N 0.289 121.490 121.223 -0.036 0.000 2.249 152 L HA -0.022 4.318 4.340 0.000 0.000 0.207 152 L C 1.807 178.651 176.870 -0.043 0.000 1.090 152 L CA 0.712 55.526 54.840 -0.042 0.000 0.802 152 L CB 0.041 42.064 42.059 -0.061 0.000 0.947 152 L HN 0.025 nan 8.230 nan 0.000 0.453 153 K N -0.486 119.884 120.400 -0.050 0.000 2.474 153 K HA 0.423 4.743 4.320 0.000 0.000 0.202 153 K C 0.697 177.285 176.600 -0.020 0.000 1.248 153 K CA 0.838 57.099 56.287 -0.042 0.000 0.946 153 K CB 1.299 33.759 32.500 -0.066 0.000 1.102 153 K HN 0.195 nan 8.250 nan 0.000 0.541 154 G N 1.677 110.470 108.800 -0.012 0.000 2.479 154 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 154 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 154 G C 0.261 175.180 174.900 0.032 0.000 1.295 154 G CA -0.036 45.073 45.100 0.015 0.000 0.922 154 G HN 0.040 nan 8.290 nan 0.000 0.582 155 E N -0.163 120.076 120.200 0.065 0.000 2.153 155 E HA 0.054 4.404 4.350 0.000 0.000 0.194 155 E C 2.602 179.239 176.600 0.060 0.000 0.988 155 E CA 2.538 58.992 56.400 0.090 0.000 0.811 155 E CB -0.224 29.555 29.700 0.132 0.000 0.746 155 E HN 1.111 nan 8.360 nan 0.000 0.466 156 A N 1.320 124.167 122.820 0.046 0.000 1.824 156 A HA -0.054 4.266 4.320 0.000 0.000 0.215 156 A C 2.535 180.147 177.584 0.046 0.000 1.209 156 A CA 1.904 53.967 52.037 0.042 0.000 0.614 156 A CB -1.458 17.561 19.000 0.032 0.000 0.852 156 A HN 0.423 nan 8.150 nan 0.000 0.447 157 A N -0.519 122.320 122.820 0.030 0.000 1.997 157 A HA 0.007 4.327 4.320 0.000 0.000 0.221 157 A C 2.413 180.026 177.584 0.048 0.000 1.172 157 A CA 2.663 54.716 52.037 0.027 0.000 0.645 157 A CB -1.021 17.968 19.000 -0.017 0.000 0.813 157 A HN 1.178 nan 8.150 nan 0.000 0.454 158 A N -0.771 122.071 122.820 0.035 0.000 1.840 158 A HA 0.092 4.412 4.320 0.000 0.000 0.214 158 A C 2.097 179.755 177.584 0.123 0.000 1.198 158 A CA 1.543 53.613 52.037 0.054 0.000 0.608 158 A CB -0.654 18.343 19.000 -0.004 0.000 0.839 158 A HN 0.784 nan 8.150 nan 0.000 0.443 159 L N -0.383 120.888 121.223 0.079 0.000 2.141 159 L HA -0.096 4.244 4.340 0.000 0.000 0.209 159 L C 2.000 178.923 176.870 0.088 0.000 1.094 159 L CA 1.871 56.753 54.840 0.070 0.000 0.763 159 L CB -0.422 41.668 42.059 0.051 0.000 0.908 159 L HN 0.157 nan 8.230 nan 0.000 0.437 160 K N -1.124 119.340 120.400 0.108 0.000 2.097 160 K HA -0.240 4.081 4.320 0.000 0.000 0.206 160 K C 1.946 178.645 176.600 0.166 0.000 1.049 160 K CA 1.716 58.072 56.287 0.115 0.000 0.933 160 K CB -1.013 31.553 32.500 0.110 0.000 0.717 160 K HN 0.535 nan 8.250 nan 0.000 0.442 161 W N 1.917 123.214 121.300 -0.006 0.000 2.402 161 W HA -0.052 4.608 4.660 0.000 0.000 0.286 161 W C 1.591 178.100 176.519 -0.017 0.000 1.221 161 W CA 0.927 58.268 57.345 -0.006 0.000 1.257 161 W CB -0.143 29.299 29.460 -0.031 0.000 1.120 161 W HN -0.084 nan 8.180 nan 0.000 0.551 162 L N 0.325 121.555 121.223 0.011 0.000 2.240 162 L HA -0.106 4.234 4.340 0.000 0.000 0.211 162 L C 2.119 178.888 176.870 -0.168 0.000 1.106 162 L CA 1.208 55.955 54.840 -0.156 0.000 0.793 162 L CB -0.682 41.368 42.059 -0.015 0.000 0.927 162 L HN -0.052 nan 8.230 nan 0.000 0.446 163 K N -0.148 120.203 120.400 -0.083 0.000 2.243 163 K HA 0.017 4.337 4.320 0.000 0.000 0.201 163 K C 2.087 178.616 176.600 -0.118 0.000 1.051 163 K CA 0.817 57.053 56.287 -0.084 0.000 0.970 163 K CB -0.092 32.391 32.500 -0.029 0.000 0.755 163 K HN 0.284 nan 8.250 nan 0.000 0.465 164 G N 1.750 110.501 108.800 -0.081 0.000 2.454 164 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 164 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 164 G C 1.447 176.300 174.900 -0.079 0.000 1.217 164 G CA 0.256 45.365 45.100 0.015 0.000 0.799 164 G HN 0.046 nan 8.290 nan 0.000 0.538 165 L N 0.321 121.372 121.223 -0.286 0.000 2.129 165 L HA -0.125 4.215 4.340 0.000 0.000 0.212 165 L C 2.735 179.394 176.870 -0.353 0.000 1.087 165 L CA 1.458 56.044 54.840 -0.425 0.000 0.757 165 L CB -0.274 41.221 42.059 -0.940 0.000 0.896 165 L HN 0.208 nan 8.230 nan 0.000 0.434 166 K N 0.037 120.245 120.400 -0.319 0.000 2.167 166 K HA -0.118 4.202 4.320 0.000 0.000 0.203 166 K C 2.006 178.494 176.600 -0.186 0.000 1.052 166 K CA 1.151 57.327 56.287 -0.185 0.000 0.956 166 K CB 0.032 32.440 32.500 -0.155 0.000 0.735 166 K HN 0.081 nan 8.250 nan 0.000 0.451 167 E N -1.012 118.992 120.200 -0.327 0.000 2.230 167 E HA -0.023 4.327 4.350 0.000 0.000 0.192 167 E C 0.986 177.209 176.600 -0.628 0.000 0.987 167 E CA 0.905 56.969 56.400 -0.560 0.000 0.841 167 E CB 0.196 29.370 29.700 -0.875 0.000 0.783 167 E HN 0.468 nan 8.360 nan 0.000 0.481 168 Y N -1.378 118.923 120.300 0.002 0.000 2.430 168 Y HA 0.331 4.881 4.550 0.000 0.000 0.254 168 Y C 1.236 177.178 175.900 0.069 0.000 1.088 168 Y CA -0.121 58.005 58.100 0.043 0.000 1.267 168 Y CB 0.845 39.350 38.460 0.075 0.000 1.204 168 Y HN -0.127 nan 8.280 nan 0.000 0.515 169 G N 0.902 109.802 108.800 0.166 0.000 2.441 169 G HA2 0.572 4.532 3.960 0.000 0.000 0.334 169 G HA3 0.572 4.532 3.960 0.000 0.000 0.334 169 G C -1.063 173.948 174.900 0.185 0.000 1.161 169 G CA -0.807 44.411 45.100 0.197 0.000 0.935 169 G HN -0.036 nan 8.290 nan 0.000 0.488 170 K N 1.837 122.262 120.400 0.042 0.000 2.206 170 K HA 0.408 4.728 4.320 0.000 0.000 0.264 170 K C -2.395 173.779 176.600 -0.709 0.000 0.967 170 K CA -1.503 54.629 56.287 -0.258 0.000 0.844 170 K CB 2.619 34.931 32.500 -0.313 0.000 1.099 170 K HN 0.336 nan 8.250 nan 0.000 0.441 171 P HA 0.187 nan 4.420 nan 0.000 0.278 171 P C -1.339 175.311 177.300 -1.082 0.000 1.258 171 P CA -0.340 61.963 63.100 -1.328 0.000 0.811 171 P CB 0.713 31.815 31.700 -0.997 0.000 1.063 172 Y N -1.323 118.664 120.300 -0.522 0.000 2.492 172 Y HA 0.421 4.971 4.550 0.000 0.000 0.346 172 Y C 1.484 177.217 175.900 -0.277 0.000 0.997 172 Y CA -0.681 57.224 58.100 -0.326 0.000 1.025 172 Y CB 1.633 39.923 38.460 -0.284 0.000 1.263 172 Y HN 0.420 nan 8.280 nan 0.000 0.454 173 A N 2.063 124.856 122.820 -0.045 0.000 1.940 173 A HA -0.057 4.263 4.320 0.000 0.000 0.219 173 A C 0.668 178.206 177.584 -0.077 0.000 1.176 173 A CA 1.633 53.626 52.037 -0.072 0.000 0.631 173 A CB -0.162 18.807 19.000 -0.052 0.000 0.814 173 A HN 0.521 nan 8.150 nan 0.000 0.446 174 K N -2.921 117.427 120.400 -0.087 0.000 2.430 174 K HA 0.316 4.636 4.320 0.000 0.000 0.268 174 K C -0.312 176.154 176.600 -0.223 0.000 1.043 174 K CA -0.844 55.358 56.287 -0.142 0.000 0.899 174 K CB 0.184 32.597 32.500 -0.145 0.000 1.472 174 K HN 0.007 nan 8.250 nan 0.000 0.451 175 N N 0.513 118.995 118.700 -0.364 0.000 2.409 175 N HA -0.032 4.708 4.740 0.000 0.000 0.179 175 N C 1.213 176.397 175.510 -0.543 0.000 1.032 175 N CA 0.775 53.513 53.050 -0.519 0.000 0.898 175 N CB 0.142 38.058 38.487 -0.952 0.000 0.971 175 N HN 0.358 nan 8.380 nan 0.000 0.441 176 S N 0.626 116.040 115.700 -0.477 0.000 2.338 176 S HA -0.057 4.413 4.470 0.000 0.000 0.218 176 S C 2.309 176.719 174.600 -0.318 0.000 1.032 176 S CA 0.870 58.864 58.200 -0.343 0.000 0.999 176 S CB -0.442 62.630 63.200 -0.214 0.000 0.905 176 S HN 0.035 nan 8.310 nan 0.000 0.439 177 V N 2.564 122.311 119.914 -0.278 0.000 2.282 177 V HA -0.277 3.843 4.120 0.000 0.000 0.249 177 V C 2.704 178.461 176.094 -0.562 0.000 1.057 177 V CA 1.845 63.962 62.300 -0.305 0.000 1.032 177 V CB -1.408 30.315 31.823 -0.166 0.000 0.645 177 V HN 0.556 nan 8.190 nan 0.000 0.447 178 A N -0.332 122.109 122.820 -0.631 0.000 1.908 178 A HA -0.226 4.094 4.320 0.000 0.000 0.218 178 A C 2.183 179.442 177.584 -0.541 0.000 1.181 178 A CA 2.290 53.832 52.037 -0.825 0.000 0.627 178 A CB -0.562 18.185 19.000 -0.422 0.000 0.818 178 A HN 0.477 nan 8.150 nan 0.000 0.445 179 L N -0.682 120.303 121.223 -0.397 0.000 2.109 179 L HA -0.114 4.226 4.340 0.000 0.000 0.207 179 L C 2.280 178.949 176.870 -0.335 0.000 1.086 179 L CA 1.894 56.549 54.840 -0.308 0.000 0.760 179 L CB -0.454 41.428 42.059 -0.295 0.000 0.910 179 L HN 0.372 nan 8.230 nan 0.000 0.437 180 Q N -0.319 119.261 119.800 -0.367 0.000 2.245 180 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 180 Q C 2.280 178.142 176.000 -0.230 0.000 0.955 180 Q CA 1.201 56.825 55.803 -0.299 0.000 0.870 180 Q CB -0.658 27.929 28.738 -0.251 0.000 0.945 180 Q HN 0.614 nan 8.270 nan 0.000 0.461 181 A N 0.861 123.491 122.820 -0.317 0.000 1.902 181 A HA -0.108 4.212 4.320 0.000 0.000 0.217 181 A C 2.403 179.897 177.584 -0.151 0.000 1.181 181 A CA 1.613 53.491 52.037 -0.265 0.000 0.623 181 A CB -0.582 18.104 19.000 -0.523 0.000 0.818 181 A HN 0.199 nan 8.150 nan 0.000 0.443 182 V N -0.086 119.732 119.914 -0.161 0.000 2.379 182 V HA -0.192 3.928 4.120 0.000 0.000 0.245 182 V C 2.504 178.581 176.094 -0.028 0.000 1.044 182 V CA 2.184 64.445 62.300 -0.065 0.000 1.036 182 V CB -0.860 30.929 31.823 -0.057 0.000 0.664 182 V HN 0.656 nan 8.190 nan 0.000 0.453 183 E N 1.356 121.529 120.200 -0.044 0.000 2.118 183 E HA -0.203 4.147 4.350 0.000 0.000 0.195 183 E C 1.884 178.507 176.600 0.040 0.000 0.992 183 E CA 1.510 57.929 56.400 0.033 0.000 0.804 183 E CB -0.323 29.370 29.700 -0.010 0.000 0.741 183 E HN 0.586 nan 8.360 nan 0.000 0.458 184 N N -0.596 118.097 118.700 -0.012 0.000 2.467 184 N HA 0.035 4.775 4.740 0.000 0.000 0.184 184 N C 0.603 176.101 175.510 -0.020 0.000 1.106 184 N CA 0.973 54.018 53.050 -0.009 0.000 0.892 184 N CB 0.727 39.200 38.487 -0.022 0.000 0.969 184 N HN 0.306 nan 8.380 nan 0.000 0.454 185 G N 1.386 110.174 108.800 -0.019 0.000 2.149 185 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 185 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 185 G C 0.583 175.484 174.900 0.001 0.000 1.018 185 G CA 0.212 45.303 45.100 -0.016 0.000 0.728 185 G HN 0.439 nan 8.290 nan 0.000 0.508 186 E N -0.826 119.377 120.200 0.005 0.000 2.340 186 E HA 0.304 4.654 4.350 0.000 0.000 0.194 186 E C 0.967 177.602 176.600 0.060 0.000 0.996 186 E CA 1.028 57.444 56.400 0.028 0.000 0.869 186 E CB 0.448 30.166 29.700 0.031 0.000 0.835 186 E HN 0.813 nan 8.360 nan 0.000 0.493 187 I N -1.397 119.209 120.570 0.059 0.000 2.775 187 I HA 0.230 4.400 4.170 0.000 0.000 0.295 187 I C -0.375 175.808 176.117 0.109 0.000 1.287 187 I CA -0.927 60.435 61.300 0.102 0.000 1.029 187 I CB 2.177 40.263 38.000 0.142 0.000 1.282 187 I HN -0.369 nan 8.210 nan 0.000 0.426 188 D N 2.763 123.264 120.400 0.168 0.000 2.108 188 D HA 0.018 4.658 4.640 0.000 0.000 0.190 188 D C 0.777 177.214 176.300 0.228 0.000 0.995 188 D CA 2.485 56.621 54.000 0.226 0.000 0.834 188 D CB 0.075 41.086 40.800 0.351 0.000 0.967 188 D HN 0.766 nan 8.370 nan 0.000 0.446 189 A N -1.220 121.729 122.820 0.215 0.000 2.483 189 A HA 0.875 5.195 4.320 0.000 0.000 0.286 189 A C -1.461 176.101 177.584 -0.036 0.000 1.207 189 A CA 0.005 52.083 52.037 0.068 0.000 0.764 189 A CB 1.853 20.826 19.000 -0.045 0.000 1.341 189 A HN 0.300 nan 8.150 nan 0.000 0.428 190 A N -0.282 122.465 122.820 -0.122 0.000 2.594 190 A HA 0.575 4.895 4.320 0.000 0.000 0.296 190 A C -1.859 175.637 177.584 -0.146 0.000 1.061 190 A CA -0.494 51.475 52.037 -0.115 0.000 0.689 190 A CB 0.835 19.776 19.000 -0.099 0.000 1.280 190 A HN 0.829 nan 8.150 nan 0.000 0.406 191 L N 3.465 124.635 121.223 -0.090 0.000 2.268 191 L HA 0.533 4.873 4.340 0.000 0.000 0.289 191 L C 0.387 177.260 176.870 0.004 0.000 1.064 191 L CA 0.323 55.143 54.840 -0.034 0.000 0.824 191 L CB -0.812 41.308 42.059 0.101 0.000 1.202 191 L HN 0.812 nan 8.230 nan 0.000 0.433 192 I N 0.374 120.918 120.570 -0.043 0.000 3.814 192 I HA 0.667 4.837 4.170 0.000 0.000 0.268 192 I C -0.233 175.868 176.117 -0.027 0.000 1.133 192 I CA -1.065 60.209 61.300 -0.043 0.000 1.236 192 I CB 1.631 39.573 38.000 -0.095 0.000 1.379 192 I HN 0.224 nan 8.210 nan 0.000 0.463 193 N N 1.823 120.503 118.700 -0.034 0.000 2.404 193 N HA 0.275 5.015 4.740 0.000 0.000 0.297 193 N C 0.316 175.723 175.510 -0.173 0.000 1.163 193 N CA -0.575 52.400 53.050 -0.124 0.000 0.864 193 N CB 1.126 39.419 38.487 -0.324 0.000 1.247 193 N HN 0.749 nan 8.380 nan 0.000 0.510 194 N N 1.032 119.687 118.700 -0.075 0.000 2.207 194 N HA -0.188 4.552 4.740 0.000 0.000 0.182 194 N C 1.579 177.194 175.510 0.176 0.000 1.020 194 N CA 1.443 54.555 53.050 0.104 0.000 0.858 194 N CB -0.693 37.988 38.487 0.323 0.000 0.991 194 N HN 0.729 nan 8.380 nan 0.000 0.427 195 Y N -0.177 120.187 120.300 0.107 0.000 2.241 195 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 195 Y C 2.002 177.872 175.900 -0.051 0.000 1.166 195 Y CA 0.877 58.940 58.100 -0.062 0.000 1.203 195 Y CB -1.300 37.012 38.460 -0.247 0.000 0.977 195 Y HN -0.076 nan 8.280 nan 0.000 0.529 196 Y N -1.340 118.806 120.300 -0.256 0.000 2.274 196 Y HA -0.226 4.325 4.550 0.000 0.000 0.290 196 Y C 2.380 178.312 175.900 0.053 0.000 1.145 196 Y CA 1.245 59.285 58.100 -0.099 0.000 1.203 196 Y CB -0.529 37.782 38.460 -0.248 0.000 0.984 196 Y HN 0.346 nan 8.280 nan 0.000 0.533 197 W N 0.106 121.433 121.300 0.044 0.000 2.452 197 W HA -0.144 4.516 4.660 -0.000 0.000 0.313 197 W C 2.561 179.145 176.519 0.110 0.000 1.176 197 W CA 1.798 59.172 57.345 0.047 0.000 1.350 197 W CB -0.689 28.719 29.460 -0.087 0.000 1.148 197 W HN 0.022 nan 8.180 nan 0.000 0.498 198 H N 0.030 119.276 119.070 0.294 0.000 2.319 198 H HA -0.198 4.358 4.556 0.000 0.000 0.297 198 H C 2.180 177.551 175.328 0.071 0.000 1.097 198 H CA 2.191 58.316 56.048 0.128 0.000 1.285 198 H CB -1.144 28.637 29.762 0.031 0.000 1.368 198 H HN 0.294 nan 8.280 nan 0.000 0.495 199 A N 0.767 123.690 122.820 0.172 0.000 1.978 199 A HA -0.198 4.122 4.320 0.000 0.000 0.220 199 A C 2.313 179.976 177.584 0.131 0.000 1.170 199 A CA 1.505 53.653 52.037 0.185 0.000 0.636 199 A CB -0.903 18.170 19.000 0.123 0.000 0.810 199 A HN 0.367 nan 8.150 nan 0.000 0.448 200 F N 0.612 120.496 119.950 -0.110 0.000 2.128 200 F HA 0.118 4.645 4.527 -0.000 0.000 0.295 200 F C 2.509 178.123 175.800 -0.310 0.000 1.100 200 F CA 0.901 58.785 58.000 -0.193 0.000 1.260 200 F CB -0.606 38.254 39.000 -0.234 0.000 1.009 200 F HN 0.238 nan 8.300 nan 0.000 0.476 201 A N 0.891 123.344 122.820 -0.611 0.000 1.858 201 A HA -0.229 4.091 4.320 0.000 0.000 0.216 201 A C 2.393 179.738 177.584 -0.399 0.000 1.190 201 A CA 1.910 53.513 52.037 -0.723 0.000 0.617 201 A CB -1.021 17.334 19.000 -1.075 0.000 0.827 201 A HN 0.467 nan 8.150 nan 0.000 0.443 202 R N -0.101 120.289 120.500 -0.184 0.000 2.103 202 R HA -0.227 4.113 4.340 0.000 0.000 0.242 202 R C 2.171 178.380 176.300 -0.151 0.000 1.142 202 R CA 2.046 58.083 56.100 -0.105 0.000 0.960 202 R CB -0.337 29.978 30.300 0.025 0.000 0.858 202 R HN 0.743 nan 8.270 nan 0.000 0.439 203 E N 0.040 120.139 120.200 -0.169 0.000 2.017 203 E HA -0.196 4.154 4.350 0.000 0.000 0.193 203 E C 1.247 177.692 176.600 -0.258 0.000 0.997 203 E CA 1.385 57.680 56.400 -0.175 0.000 0.804 203 E CB 0.183 29.803 29.700 -0.134 0.000 0.757 203 E HN 0.164 nan 8.360 nan 0.000 0.448 204 K N -0.566 119.560 120.400 -0.456 0.000 2.361 204 K HA 0.159 4.479 4.320 0.000 0.000 0.196 204 K C 0.365 176.776 176.600 -0.315 0.000 1.039 204 K CA 0.811 56.844 56.287 -0.424 0.000 1.001 204 K CB 0.916 33.011 32.500 -0.674 0.000 0.795 204 K HN 0.295 nan 8.250 nan 0.000 0.495 205 G N 1.106 109.721 108.800 -0.308 0.000 3.421 205 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 205 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 205 G C 0.381 175.141 174.900 -0.234 0.000 1.056 205 G CA -0.124 44.846 45.100 -0.217 0.000 0.891 205 G HN -0.055 nan 8.290 nan 0.000 0.514 206 V N 2.233 122.034 119.914 -0.189 0.000 2.380 206 V HA -0.230 3.890 4.120 0.000 0.000 0.251 206 V C 2.743 178.779 176.094 -0.097 0.000 1.063 206 V CA 3.376 65.591 62.300 -0.142 0.000 1.055 206 V CB -0.066 31.741 31.823 -0.027 0.000 0.657 206 V HN 0.916 nan 8.190 nan 0.000 0.455 207 Q N 0.552 120.296 119.800 -0.092 0.000 2.291 207 Q HA -0.121 4.219 4.340 0.000 0.000 0.205 207 Q C 1.472 177.383 176.000 -0.148 0.000 0.970 207 Q CA 2.046 57.797 55.803 -0.087 0.000 0.876 207 Q CB -0.273 28.427 28.738 -0.063 0.000 0.935 207 Q HN 0.861 nan 8.270 nan 0.000 0.455 208 N N -1.655 116.940 118.700 -0.175 0.000 2.280 208 N HA 0.107 4.847 4.740 0.000 0.000 0.192 208 N C -1.152 174.201 175.510 -0.261 0.000 1.109 208 N CA -0.013 52.912 53.050 -0.208 0.000 0.855 208 N CB 1.067 39.457 38.487 -0.162 0.000 0.974 208 N HN -0.076 nan 8.380 nan 0.000 0.482 209 V N 1.561 121.335 119.914 -0.234 0.000 2.370 209 V HA 0.104 4.224 4.120 0.000 0.000 0.283 209 V C 0.555 176.599 176.094 -0.084 0.000 1.023 209 V CA -0.550 61.684 62.300 -0.111 0.000 0.857 209 V CB 1.144 32.913 31.823 -0.091 0.000 0.985 209 V HN 0.364 nan 8.190 nan 0.000 0.443 210 H N 1.664 120.807 119.070 0.121 0.000 2.535 210 H HA 0.059 4.615 4.556 0.000 0.000 0.273 210 H C 1.236 176.601 175.328 0.063 0.000 0.983 210 H CA 0.587 56.683 56.048 0.080 0.000 1.238 210 H CB 0.665 30.461 29.762 0.057 0.000 1.412 210 H HN 0.570 nan 8.280 nan 0.000 0.562 211 T N 1.230 115.938 114.554 0.256 0.000 2.922 211 T HA 0.405 4.755 4.350 0.000 0.000 0.285 211 T C 0.053 174.828 174.700 0.125 0.000 1.005 211 T CA -0.652 61.536 62.100 0.146 0.000 1.061 211 T CB 1.096 70.100 68.868 0.226 0.000 1.007 211 T HN 0.083 nan 8.240 nan 0.000 0.502 212 R N 2.514 122.759 120.500 -0.424 0.000 2.808 212 R HA 0.530 4.870 4.340 0.000 0.000 0.272 212 R C -1.030 174.840 176.300 -0.717 0.000 0.995 212 R CA -0.787 54.898 56.100 -0.692 0.000 0.917 212 R CB 1.458 31.414 30.300 -0.573 0.000 1.217 212 R HN 0.606 nan 8.270 nan 0.000 0.471 213 L N 1.586 122.359 121.223 -0.749 0.000 2.322 213 L HA 0.467 4.807 4.340 0.000 0.000 0.279 213 L C 0.461 177.300 176.870 -0.051 0.000 1.036 213 L CA -0.647 53.925 54.840 -0.447 0.000 0.807 213 L CB 1.238 42.901 42.059 -0.659 0.000 1.226 213 L HN 0.471 nan 8.230 nan 0.000 0.433 214 N N 2.236 120.855 118.700 -0.135 0.000 2.321 214 N HA 0.424 5.164 4.740 0.000 0.000 0.299 214 N C -1.776 173.594 175.510 -0.233 0.000 1.048 214 N CA -0.403 52.609 53.050 -0.062 0.000 0.836 214 N CB 1.678 40.070 38.487 -0.158 0.000 1.269 214 N HN 0.229 nan 8.380 nan 0.000 0.486 215 F N 2.290 122.227 119.950 -0.020 0.000 2.449 215 F HA 0.243 4.770 4.527 0.001 0.000 0.342 215 F C 1.552 177.336 175.800 -0.027 0.000 1.127 215 F CA -0.920 57.071 58.000 -0.014 0.000 0.975 215 F CB 1.611 40.614 39.000 0.004 0.000 1.146 215 F HN 0.302 nan 8.300 nan 0.000 0.444 216 V N 1.103 121.078 119.914 0.102 0.000 2.379 216 V HA 0.009 4.129 4.120 0.000 0.000 0.245 216 V C 1.412 177.538 176.094 0.053 0.000 1.044 216 V CA 0.635 62.961 62.300 0.043 0.000 1.036 216 V CB -0.949 30.880 31.823 0.011 0.000 0.664 216 V HN 0.919 nan 8.190 nan 0.000 0.453 217 R N -1.343 119.213 120.500 0.093 0.000 3.840 217 R HA -0.317 4.023 4.340 0.000 0.000 0.475 217 R C 0.841 177.230 176.300 0.147 0.000 0.241 217 R CA 1.089 57.248 56.100 0.099 0.000 1.492 217 R CB -1.666 28.689 30.300 0.091 0.000 1.021 217 R HN 0.736 nan 8.270 nan 0.000 0.556 218 H N 1.477 120.546 119.070 -0.002 0.000 2.921 218 H HA -0.173 4.383 4.556 0.000 0.000 0.281 218 H C -0.011 175.306 175.328 -0.018 0.000 1.165 218 H CA 0.903 56.944 56.048 -0.011 0.000 1.151 218 H CB -0.411 29.342 29.762 -0.015 0.000 1.311 218 H HN 0.455 nan 8.280 nan 0.000 0.361 219 R N -0.923 119.611 120.500 0.058 0.000 3.878 219 R HA -0.177 4.163 4.340 0.000 0.000 0.330 219 R C -0.215 176.086 176.300 0.001 0.000 1.186 219 R CA 1.274 57.379 56.100 0.009 0.000 0.885 219 R CB -2.325 27.960 30.300 -0.025 0.000 1.377 219 R HN 0.636 nan 8.270 nan 0.000 0.523 220 D N 0.326 120.736 120.400 0.017 0.000 2.372 220 D HA 0.183 4.823 4.640 0.000 0.000 0.243 220 D C -1.116 175.148 176.300 -0.061 0.000 1.121 220 D CA -1.615 52.372 54.000 -0.022 0.000 0.898 220 D CB 0.938 41.730 40.800 -0.013 0.000 1.202 220 D HN -0.143 nan 8.370 nan 0.000 0.428 221 P HA -0.030 nan 4.420 nan 0.000 0.218 221 P C 1.063 178.271 177.300 -0.154 0.000 1.148 221 P CA 1.139 64.144 63.100 -0.159 0.000 0.822 221 P CB 0.119 31.665 31.700 -0.258 0.000 0.784 222 G N -0.604 108.113 108.800 -0.139 0.000 2.776 222 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 222 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 222 G C 1.186 176.058 174.900 -0.047 0.000 1.145 222 G CA 0.560 45.605 45.100 -0.091 0.000 0.791 222 G HN 0.342 nan 8.290 nan 0.000 0.530 223 A N -0.142 122.656 122.820 -0.035 0.000 2.379 223 A HA 0.525 4.845 4.320 0.000 0.000 0.236 223 A C 0.741 178.310 177.584 -0.025 0.000 1.272 223 A CA -0.546 51.489 52.037 -0.004 0.000 0.886 223 A CB -0.047 18.965 19.000 0.019 0.000 0.962 223 A HN 0.313 nan 8.150 nan 0.000 0.504 224 L N 0.922 122.119 121.223 -0.044 0.000 2.559 224 L HA 0.172 4.513 4.340 0.000 0.000 0.282 224 L C -0.461 176.367 176.870 -0.070 0.000 1.232 224 L CA 0.961 55.774 54.840 -0.045 0.000 0.885 224 L CB 0.630 42.659 42.059 -0.050 0.000 1.131 224 L HN 0.065 nan 8.230 nan 0.000 0.498 225 V N 4.511 124.363 119.914 -0.102 0.000 2.483 225 V HA 0.400 4.520 4.120 0.000 0.000 0.297 225 V C -0.050 175.844 176.094 -0.332 0.000 1.027 225 V CA -0.620 61.522 62.300 -0.264 0.000 0.855 225 V CB 1.805 33.372 31.823 -0.428 0.000 0.995 225 V HN 0.881 nan 8.190 nan 0.000 0.424 226 T N 4.973 119.367 114.554 -0.267 0.000 2.799 226 T HA 0.619 4.969 4.350 0.000 0.000 0.286 226 T C -0.660 173.867 174.700 -0.288 0.000 0.973 226 T CA -0.116 61.890 62.100 -0.158 0.000 1.035 226 T CB 0.574 69.419 68.868 -0.039 0.000 0.932 226 T HN 0.396 nan 8.240 nan 0.000 0.469 227 Y N 1.191 121.477 120.300 -0.022 0.000 2.453 227 Y HA 0.558 5.108 4.550 -0.000 0.000 0.326 227 Y C 1.075 176.925 175.900 -0.083 0.000 1.186 227 Y CA -0.861 57.220 58.100 -0.031 0.000 1.200 227 Y CB 1.300 39.758 38.460 -0.003 0.000 1.247 227 Y HN 0.723 nan 8.280 nan 0.000 0.482 228 S N -0.110 115.635 115.700 0.074 0.000 2.638 228 S HA 0.987 5.457 4.470 0.000 0.000 0.302 228 S C -0.402 174.177 174.600 -0.035 0.000 1.096 228 S CA -0.343 57.814 58.200 -0.071 0.000 0.953 228 S CB 2.063 65.169 63.200 -0.157 0.000 1.107 228 S HN 1.120 nan 8.310 nan 0.000 0.503 229 G N -0.670 108.058 108.800 -0.119 0.000 2.623 229 G HA2 0.778 4.738 3.960 0.000 0.000 0.290 229 G HA3 0.778 4.738 3.960 0.000 0.000 0.290 229 G C -1.369 173.549 174.900 0.029 0.000 1.437 229 G CA -0.345 44.752 45.100 -0.005 0.000 0.798 229 G HN 1.299 nan 8.290 nan 0.000 0.488 230 A N -1.127 121.792 122.820 0.165 0.000 2.479 230 A HA 1.121 5.441 4.320 0.000 0.000 0.296 230 A C -0.258 177.468 177.584 0.237 0.000 1.121 230 A CA -0.050 52.105 52.037 0.198 0.000 0.743 230 A CB 1.783 20.906 19.000 0.206 0.000 1.323 230 A HN 2.559 nan 8.150 nan 0.000 0.415 231 A N -0.328 122.645 122.820 0.255 0.000 2.605 231 A HA 0.617 4.937 4.320 0.000 0.000 0.294 231 A C -1.454 176.265 177.584 0.224 0.000 1.062 231 A CA -0.358 51.839 52.037 0.267 0.000 0.682 231 A CB 0.749 19.954 19.000 0.342 0.000 1.278 231 A HN 1.464 nan 8.150 nan 0.000 0.410 232 V N 2.862 122.876 119.914 0.165 0.000 2.439 232 V HA 0.356 4.476 4.120 0.000 0.000 0.282 232 V C -0.094 176.053 176.094 0.089 0.000 1.039 232 V CA -0.763 61.607 62.300 0.118 0.000 0.913 232 V CB 1.360 33.237 31.823 0.091 0.000 0.983 232 V HN 0.710 nan 8.190 nan 0.000 0.460 233 L N 4.921 126.173 121.223 0.048 0.000 2.380 233 L HA 0.287 4.627 4.340 0.000 0.000 0.273 233 L C 1.540 178.415 176.870 0.007 0.000 1.138 233 L CA 0.375 55.220 54.840 0.008 0.000 0.832 233 L CB 0.479 42.503 42.059 -0.058 0.000 1.124 233 L HN 0.728 nan 8.230 nan 0.000 0.454 234 K N 1.346 121.752 120.400 0.010 0.000 2.152 234 K HA -0.152 4.168 4.320 0.000 0.000 0.206 234 K C 1.696 178.295 176.600 -0.001 0.000 1.048 234 K CA 1.633 57.925 56.287 0.009 0.000 0.933 234 K CB 0.068 32.574 32.500 0.010 0.000 0.721 234 K HN 0.744 nan 8.250 nan 0.000 0.447 235 S N 0.484 116.175 115.700 -0.015 0.000 2.603 235 S HA -0.031 4.439 4.470 0.000 0.000 0.229 235 S C 0.881 175.469 174.600 -0.020 0.000 0.972 235 S CA -0.183 58.005 58.200 -0.020 0.000 0.935 235 S CB -0.042 63.138 63.200 -0.033 0.000 0.769 235 S HN 0.103 nan 8.310 nan 0.000 0.536 236 S N 1.289 116.979 115.700 -0.016 0.000 2.546 236 S HA 0.068 4.538 4.470 0.000 0.000 0.290 236 S C 1.010 175.609 174.600 -0.001 0.000 1.290 236 S CA -0.343 57.850 58.200 -0.012 0.000 1.069 236 S CB 0.424 63.624 63.200 0.000 0.000 0.846 236 S HN 0.417 nan 8.310 nan 0.000 0.495 237 Q N 2.902 122.701 119.800 -0.002 0.000 2.356 237 Q HA 0.160 4.500 4.340 0.000 0.000 0.205 237 Q C -0.281 175.726 176.000 0.011 0.000 0.901 237 Q CA 0.442 56.248 55.803 0.004 0.000 0.938 237 Q CB 0.025 28.765 28.738 0.003 0.000 1.081 237 Q HN 0.689 nan 8.270 nan 0.000 0.517 238 N N 0.076 118.784 118.700 0.013 0.000 2.644 238 N HA 0.133 4.873 4.740 0.000 0.000 0.313 238 N C 0.342 175.872 175.510 0.033 0.000 1.863 238 N CA -0.117 52.947 53.050 0.023 0.000 0.918 238 N CB 0.850 39.350 38.487 0.022 0.000 1.320 238 N HN -0.027 nan 8.380 nan 0.000 0.490 239 K N 0.427 120.845 120.400 0.030 0.000 2.000 239 K HA -0.202 4.118 4.320 0.000 0.000 0.218 239 K C 0.675 177.306 176.600 0.052 0.000 1.053 239 K CA 1.637 57.946 56.287 0.037 0.000 0.946 239 K CB -0.062 32.456 32.500 0.030 0.000 0.723 239 K HN 0.318 nan 8.250 nan 0.000 0.446 240 D N 0.922 121.353 120.400 0.052 0.000 2.106 240 D HA -0.189 4.451 4.640 0.000 0.000 0.191 240 D C 1.907 178.264 176.300 0.094 0.000 0.997 240 D CA 1.393 55.432 54.000 0.065 0.000 0.834 240 D CB -0.260 40.573 40.800 0.055 0.000 0.956 240 D HN 0.368 nan 8.370 nan 0.000 0.448 241 E N 0.563 120.823 120.200 0.100 0.000 2.204 241 E HA -0.098 4.252 4.350 0.000 0.000 0.195 241 E C 2.084 178.779 176.600 0.157 0.000 0.990 241 E CA 0.732 57.226 56.400 0.156 0.000 0.821 241 E CB 0.001 29.783 29.700 0.136 0.000 0.750 241 E HN 0.211 nan 8.360 nan 0.000 0.477 242 A N 1.502 124.381 122.820 0.098 0.000 1.929 242 A HA -0.158 4.162 4.320 0.000 0.000 0.216 242 A C 1.918 179.569 177.584 0.112 0.000 1.176 242 A CA 1.104 53.193 52.037 0.086 0.000 0.628 242 A CB -0.112 18.924 19.000 0.061 0.000 0.816 242 A HN 0.024 nan 8.150 nan 0.000 0.444 243 K N -0.378 120.082 120.400 0.099 0.000 2.097 243 K HA -0.130 4.190 4.320 0.000 0.000 0.205 243 K C 2.116 178.778 176.600 0.104 0.000 1.050 243 K CA 1.435 57.775 56.287 0.089 0.000 0.938 243 K CB -0.092 32.453 32.500 0.074 0.000 0.718 243 K HN 0.311 nan 8.250 nan 0.000 0.442 244 K N 1.102 121.592 120.400 0.150 0.000 2.032 244 K HA -0.184 4.136 4.320 0.000 0.000 0.209 244 K C 1.790 178.518 176.600 0.213 0.000 1.048 244 K CA 1.361 57.786 56.287 0.230 0.000 0.927 244 K CB -0.448 32.249 32.500 0.329 0.000 0.712 244 K HN 0.035 nan 8.250 nan 0.000 0.441 245 F N 0.270 120.107 119.950 -0.189 0.000 2.075 245 F HA -0.150 4.377 4.527 0.001 0.000 0.297 245 F C 1.870 177.535 175.800 -0.224 0.000 1.113 245 F CA 1.387 59.001 58.000 -0.642 0.000 1.218 245 F CB -0.601 37.918 39.000 -0.802 0.000 0.984 245 F HN -0.133 nan 8.300 nan 0.000 0.472 246 V N 0.488 120.293 119.914 -0.180 0.000 2.392 246 V HA -0.315 3.805 4.120 0.000 0.000 0.249 246 V C 2.718 178.727 176.094 -0.143 0.000 1.059 246 V CA 1.801 63.983 62.300 -0.197 0.000 1.051 246 V CB -1.528 30.290 31.823 -0.008 0.000 0.658 246 V HN 0.491 nan 8.190 nan 0.000 0.455 247 A N -0.816 121.983 122.820 -0.035 0.000 1.972 247 A HA -0.220 4.100 4.320 0.000 0.000 0.219 247 A C 2.078 179.668 177.584 0.010 0.000 1.169 247 A CA 1.867 53.911 52.037 0.012 0.000 0.635 247 A CB -0.630 18.413 19.000 0.072 0.000 0.810 247 A HN 0.536 nan 8.150 nan 0.000 0.446 248 F N 0.604 120.473 119.950 -0.134 0.000 2.113 248 F HA -0.089 4.438 4.527 0.000 0.000 0.297 248 F C 1.903 177.570 175.800 -0.222 0.000 1.103 248 F CA 1.543 59.482 58.000 -0.102 0.000 1.248 248 F CB -0.344 38.649 39.000 -0.011 0.000 0.999 248 F HN 0.129 nan 8.300 nan 0.000 0.475 249 L N 0.012 121.004 121.223 -0.385 0.000 2.081 249 L HA -0.265 4.075 4.340 0.000 0.000 0.212 249 L C 2.559 179.262 176.870 -0.280 0.000 1.080 249 L CA 1.440 56.010 54.840 -0.449 0.000 0.754 249 L CB -1.117 40.606 42.059 -0.560 0.000 0.893 249 L HN 0.293 nan 8.230 nan 0.000 0.433 250 A N -0.504 122.200 122.820 -0.194 0.000 2.178 250 A HA 0.245 4.565 4.320 0.000 0.000 0.211 250 A C 1.384 178.903 177.584 -0.109 0.000 1.157 250 A CA 0.614 52.588 52.037 -0.105 0.000 0.780 250 A CB -0.543 18.429 19.000 -0.046 0.000 0.828 250 A HN 0.359 nan 8.150 nan 0.000 0.476 251 G N -0.627 108.068 108.800 -0.174 0.000 2.563 251 G HA2 0.355 4.315 3.960 0.000 0.000 0.283 251 G HA3 0.355 4.315 3.960 0.000 0.000 0.283 251 G C 0.623 175.418 174.900 -0.176 0.000 1.309 251 G CA -0.082 44.929 45.100 -0.148 0.000 1.022 251 G HN 0.320 nan 8.290 nan 0.000 0.501 252 K N -0.500 119.827 120.400 -0.121 0.000 1.967 252 K HA -0.046 4.274 4.320 0.000 0.000 0.212 252 K C 2.320 178.826 176.600 -0.157 0.000 1.044 252 K CA 1.559 57.790 56.287 -0.094 0.000 0.942 252 K CB -0.209 32.266 32.500 -0.041 0.000 0.726 252 K HN 0.322 nan 8.250 nan 0.000 0.440 253 E N 0.363 120.458 120.200 -0.174 0.000 2.171 253 E HA -0.149 4.201 4.350 0.000 0.000 0.197 253 E C 1.995 178.344 176.600 -0.418 0.000 0.997 253 E CA 1.419 57.714 56.400 -0.175 0.000 0.810 253 E CB -0.615 29.062 29.700 -0.038 0.000 0.738 253 E HN 0.501 nan 8.360 nan 0.000 0.467 254 G N 0.027 108.335 108.800 -0.819 0.000 2.394 254 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 254 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 254 G C 1.396 176.054 174.900 -0.403 0.000 1.165 254 G CA 0.301 44.763 45.100 -1.062 0.000 0.784 254 G HN 0.188 nan 8.290 nan 0.000 0.535 255 Q N -0.170 119.471 119.800 -0.265 0.000 2.245 255 Q HA 0.088 4.429 4.340 0.000 0.000 0.201 255 Q C 2.729 178.687 176.000 -0.070 0.000 0.955 255 Q CA 0.184 55.914 55.803 -0.121 0.000 0.870 255 Q CB -0.000 28.690 28.738 -0.080 0.000 0.945 255 Q HN 0.365 nan 8.270 nan 0.000 0.461 256 R N 0.438 120.890 120.500 -0.081 0.000 2.073 256 R HA -0.001 4.339 4.340 0.000 0.000 0.229 256 R C 2.135 178.431 176.300 -0.006 0.000 1.120 256 R CA 1.107 57.187 56.100 -0.034 0.000 0.967 256 R CB -0.311 29.970 30.300 -0.032 0.000 0.862 256 R HN 0.155 nan 8.270 nan 0.000 0.436 257 A N 1.213 124.031 122.820 -0.004 0.000 1.969 257 A HA -0.132 4.188 4.320 0.000 0.000 0.218 257 A C 2.144 179.765 177.584 0.062 0.000 1.169 257 A CA 0.939 53.009 52.037 0.055 0.000 0.635 257 A CB -0.348 18.726 19.000 0.124 0.000 0.810 257 A HN 0.231 nan 8.150 nan 0.000 0.445 258 L N -1.050 120.196 121.223 0.038 0.000 2.023 258 L HA -0.020 4.320 4.340 0.000 0.000 0.205 258 L C 2.407 179.312 176.870 0.057 0.000 1.073 258 L CA 2.439 57.313 54.840 0.056 0.000 0.745 258 L CB -0.634 41.450 42.059 0.042 0.000 0.900 258 L HN 0.288 nan 8.230 nan 0.000 0.435 259 T N -1.117 113.461 114.554 0.040 0.000 3.163 259 T HA 0.063 4.413 4.350 0.000 0.000 0.260 259 T C 1.438 176.208 174.700 0.116 0.000 1.156 259 T CA 0.818 62.954 62.100 0.060 0.000 1.072 259 T CB -0.244 68.635 68.868 0.019 0.000 0.937 259 T HN 0.505 nan 8.240 nan 0.000 0.528 260 A N 0.134 123.006 122.820 0.087 0.000 2.044 260 A HA 0.282 4.602 4.320 0.000 0.000 0.213 260 A C 2.133 179.773 177.584 0.093 0.000 1.169 260 A CA 0.960 53.028 52.037 0.051 0.000 0.724 260 A CB 0.027 19.042 19.000 0.025 0.000 0.840 260 A HN 0.668 nan 8.150 nan 0.000 0.463 261 V N -4.112 115.899 119.914 0.163 0.000 3.612 261 V HA 0.441 4.561 4.120 0.000 0.000 0.268 261 V C 0.498 176.735 176.094 0.238 0.000 1.365 261 V CA 0.152 62.562 62.300 0.183 0.000 1.044 261 V CB -0.289 31.593 31.823 0.097 0.000 0.820 261 V HN 0.338 nan 8.190 nan 0.000 0.444 262 R N 0.524 121.128 120.500 0.173 0.000 2.628 262 R HA 0.738 5.078 4.340 0.000 0.000 0.288 262 R C -0.052 176.068 176.300 -0.300 0.000 0.980 262 R CA 0.004 56.045 56.100 -0.099 0.000 0.891 262 R CB 2.111 32.320 30.300 -0.153 0.000 1.188 262 R HN 0.252 nan 8.270 nan 0.000 0.450 263 A N 4.073 126.422 122.820 -0.785 0.000 2.810 263 A HA 0.096 4.416 4.320 0.000 0.000 0.247 263 A C -0.229 177.133 177.584 -0.371 0.000 1.576 263 A CA 0.126 51.630 52.037 -0.888 0.000 1.294 263 A CB -0.300 18.066 19.000 -1.057 0.000 0.976 263 A HN 0.575 nan 8.150 nan 0.000 0.631 264 E N -0.029 120.036 120.200 -0.225 0.000 2.301 264 E HA 0.228 4.578 4.350 0.000 0.000 0.275 264 E C -1.174 175.385 176.600 -0.068 0.000 1.030 264 E CA -0.279 56.076 56.400 -0.074 0.000 0.852 264 E CB 0.716 30.381 29.700 -0.058 0.000 1.060 264 E HN 0.465 nan 8.360 nan 0.000 0.401 265 Y N 3.454 123.727 120.300 -0.046 0.000 2.486 265 Y HA 0.108 4.658 4.550 -0.000 0.000 0.348 265 Y C -1.592 174.306 175.900 -0.002 0.000 1.000 265 Y CA -2.068 56.019 58.100 -0.022 0.000 1.253 265 Y CB 0.193 38.642 38.460 -0.019 0.000 1.140 265 Y HN 0.161 nan 8.280 nan 0.000 0.526 266 P HA 0.012 nan 4.420 nan 0.000 0.267 266 P C 0.215 177.572 177.300 0.094 0.000 1.205 266 P CA 0.236 63.376 63.100 0.067 0.000 0.765 266 P CB 1.205 32.916 31.700 0.019 0.000 0.828 267 L N 2.083 123.363 121.223 0.094 0.000 2.558 267 L HA 0.104 4.444 4.340 0.000 0.000 0.225 267 L C 1.328 178.223 176.870 0.041 0.000 1.128 267 L CA 0.297 55.196 54.840 0.098 0.000 0.868 267 L CB -0.514 41.624 42.059 0.131 0.000 1.006 267 L HN 0.465 nan 8.230 nan 0.000 0.454 268 N N 1.665 120.377 118.700 0.020 0.000 2.462 268 N HA 0.134 4.874 4.740 0.000 0.000 0.242 268 N C -1.586 173.892 175.510 -0.054 0.000 1.010 268 N CA -1.484 51.562 53.050 -0.007 0.000 0.939 268 N CB 1.352 39.845 38.487 0.009 0.000 1.127 268 N HN -0.114 nan 8.380 nan 0.000 0.509 269 P HA -0.122 nan 4.420 nan 0.000 0.231 269 P C -0.125 176.982 177.300 -0.321 0.000 1.158 269 P CA 1.032 63.982 63.100 -0.251 0.000 0.763 269 P CB 0.145 31.652 31.700 -0.322 0.000 0.805 270 H N -0.928 118.142 119.070 0.000 0.000 2.505 270 H HA 0.291 4.846 4.556 -0.000 0.000 0.289 270 H C 0.155 175.477 175.328 -0.011 0.000 1.052 270 H CA -0.144 55.901 56.048 -0.006 0.000 1.156 270 H CB 0.509 30.266 29.762 -0.009 0.000 1.507 270 H HN 0.005 nan 8.280 nan 0.000 0.548 271 V N 1.769 121.712 119.914 0.048 0.000 2.487 271 V HA 0.177 4.297 4.120 0.000 0.000 0.298 271 V C 0.224 176.322 176.094 0.006 0.000 1.028 271 V CA -0.841 61.474 62.300 0.024 0.000 0.860 271 V CB 2.710 34.536 31.823 0.006 0.000 0.991 271 V HN -0.095 nan 8.190 nan 0.000 0.427 272 V N 4.040 123.957 119.914 0.005 0.000 2.406 272 V HA 0.290 4.410 4.120 0.000 0.000 0.272 272 V C 0.786 176.873 176.094 -0.013 0.000 1.043 272 V CA 0.099 62.396 62.300 -0.004 0.000 0.915 272 V CB 1.672 33.494 31.823 -0.001 0.000 0.988 272 V HN 0.975 nan 8.190 nan 0.000 0.466 273 S N 3.626 119.312 115.700 -0.024 0.000 2.576 273 S HA 0.023 4.493 4.470 0.000 0.000 0.272 273 S C 1.334 175.927 174.600 -0.011 0.000 1.352 273 S CA 0.427 58.613 58.200 -0.023 0.000 1.021 273 S CB 1.116 64.273 63.200 -0.072 0.000 0.887 273 S HN 0.882 nan 8.310 nan 0.000 0.542 274 T N 2.987 117.546 114.554 0.008 0.000 3.057 274 T HA 0.272 4.622 4.350 0.000 0.000 0.254 274 T C -0.219 174.377 174.700 -0.173 0.000 1.094 274 T CA 0.406 62.455 62.100 -0.086 0.000 1.088 274 T CB -0.234 68.556 68.868 -0.129 0.000 0.934 274 T HN 0.468 nan 8.240 nan 0.000 0.497 275 F N 1.500 121.383 119.950 -0.111 0.000 2.450 275 F HA 0.435 4.962 4.527 -0.000 0.000 0.328 275 F C 1.036 176.772 175.800 -0.107 0.000 1.068 275 F CA -1.373 56.562 58.000 -0.110 0.000 1.007 275 F CB 0.573 39.410 39.000 -0.272 0.000 1.251 275 F HN -0.239 nan 8.300 nan 0.000 0.492 276 N N 2.455 121.288 118.700 0.223 0.000 2.944 276 N HA 0.025 4.765 4.740 0.000 0.000 0.288 276 N C -0.652 174.911 175.510 0.089 0.000 1.334 276 N CA 0.342 53.500 53.050 0.181 0.000 1.063 276 N CB -0.523 38.145 38.487 0.303 0.000 1.386 276 N HN 0.311 nan 8.380 nan 0.000 0.552 277 L N 0.332 121.507 121.223 -0.081 0.000 2.349 277 L HA 0.231 4.571 4.340 0.000 0.000 0.275 277 L C 1.025 177.821 176.870 -0.124 0.000 1.115 277 L CA -0.313 54.375 54.840 -0.253 0.000 0.820 277 L CB 1.034 42.740 42.059 -0.588 0.000 1.135 277 L HN 0.159 nan 8.230 nan 0.000 0.445 278 E N 4.114 124.285 120.200 -0.049 0.000 2.283 278 E HA 0.315 4.665 4.350 0.000 0.000 0.267 278 E C -2.346 174.317 176.600 0.104 0.000 1.045 278 E CA -2.025 54.382 56.400 0.013 0.000 0.884 278 E CB 1.325 30.998 29.700 -0.045 0.000 1.106 278 E HN 0.280 nan 8.360 nan 0.000 0.408 279 P HA -0.022 nan 4.420 nan 0.000 0.262 279 P C 0.519 177.893 177.300 0.123 0.000 1.199 279 P CA 0.429 63.577 63.100 0.081 0.000 0.763 279 P CB 0.329 32.046 31.700 0.029 0.000 0.790 280 I N 3.546 124.238 120.570 0.204 0.000 2.367 280 I HA -0.378 3.792 4.170 0.000 0.000 0.256 280 I C 1.691 177.818 176.117 0.017 0.000 1.132 280 I CA 1.737 63.097 61.300 0.100 0.000 1.397 280 I CB 0.033 38.105 38.000 0.121 0.000 1.074 280 I HN 0.376 nan 8.210 nan 0.000 0.435 281 A N 0.227 123.067 122.820 0.034 0.000 1.930 281 A HA -0.179 4.141 4.320 0.000 0.000 0.217 281 A C 2.205 179.791 177.584 0.003 0.000 1.175 281 A CA 1.241 53.288 52.037 0.017 0.000 0.627 281 A CB -0.386 18.622 19.000 0.012 0.000 0.815 281 A HN 0.294 nan 8.150 nan 0.000 0.443 282 K N -0.035 120.364 120.400 -0.001 0.000 2.362 282 K HA 0.044 4.364 4.320 0.000 0.000 0.200 282 K C 1.565 178.146 176.600 -0.031 0.000 1.046 282 K CA 0.547 56.826 56.287 -0.014 0.000 0.952 282 K CB -0.443 32.044 32.500 -0.021 0.000 0.753 282 K HN 0.559 nan 8.250 nan 0.000 0.466 283 L N 0.687 121.880 121.223 -0.051 0.000 2.362 283 L HA -0.090 4.250 4.340 0.000 0.000 0.219 283 L C 0.241 177.109 176.870 -0.004 0.000 1.134 283 L CA 0.538 55.341 54.840 -0.062 0.000 0.807 283 L CB -0.528 41.448 42.059 -0.139 0.000 0.927 283 L HN 0.280 nan 8.230 nan 0.000 0.447 284 E N -0.439 119.763 120.200 0.004 0.000 2.360 284 E HA -0.225 4.125 4.350 0.000 0.000 0.238 284 E C 0.317 176.930 176.600 0.022 0.000 1.186 284 E CA 0.094 56.508 56.400 0.022 0.000 0.719 284 E CB -0.974 28.757 29.700 0.053 0.000 1.236 284 E HN 0.521 nan 8.360 nan 0.000 0.386 285 A N 1.572 124.399 122.820 0.011 0.000 2.440 285 A HA 0.389 4.709 4.320 0.000 0.000 0.251 285 A C -1.476 176.123 177.584 0.025 0.000 1.089 285 A CA -0.949 51.096 52.037 0.013 0.000 0.779 285 A CB 0.275 19.278 19.000 0.005 0.000 1.022 285 A HN 0.076 nan 8.150 nan 0.000 0.492 286 P HA 0.107 nan 4.420 nan 0.000 0.274 286 P C -0.826 176.491 177.300 0.028 0.000 1.246 286 P CA -0.276 62.830 63.100 0.010 0.000 0.795 286 P CB 0.594 32.289 31.700 -0.010 0.000 1.006 287 Q N 0.351 120.161 119.800 0.016 0.000 2.288 287 Q HA 0.445 4.785 4.340 0.000 0.000 0.254 287 Q C -0.586 175.426 176.000 0.019 0.000 0.932 287 Q CA -0.323 55.492 55.803 0.020 0.000 0.902 287 Q CB 1.269 30.009 28.738 0.004 0.000 1.203 287 Q HN 0.243 nan 8.270 nan 0.000 0.415 288 V N 1.377 121.311 119.914 0.033 0.000 2.852 288 V HA 0.186 4.306 4.120 0.000 0.000 0.300 288 V C -0.133 175.985 176.094 0.040 0.000 1.205 288 V CA -0.990 61.328 62.300 0.030 0.000 0.940 288 V CB 2.061 33.902 31.823 0.030 0.000 1.047 288 V HN 0.910 nan 8.190 nan 0.000 0.429 289 S N 3.301 119.021 115.700 0.033 0.000 2.589 289 S HA 0.705 5.175 4.470 0.000 0.000 0.265 289 S C 0.507 175.137 174.600 0.051 0.000 1.342 289 S CA 0.148 58.372 58.200 0.041 0.000 1.005 289 S CB 1.236 64.458 63.200 0.036 0.000 0.909 289 S HN 1.799 nan 8.310 nan 0.000 0.555 290 A N 1.683 124.539 122.820 0.060 0.000 2.466 290 A HA 0.441 4.761 4.320 0.000 0.000 0.238 290 A C 0.741 178.353 177.584 0.046 0.000 1.074 290 A CA -0.257 51.814 52.037 0.057 0.000 0.774 290 A CB -0.612 18.424 19.000 0.059 0.000 1.015 290 A HN 0.862 nan 8.150 nan 0.000 0.498 291 T N 1.855 116.434 114.554 0.041 0.000 2.884 291 T HA 0.480 4.830 4.350 0.000 0.000 0.298 291 T C 0.811 175.534 174.700 0.038 0.000 0.998 291 T CA 0.521 62.644 62.100 0.038 0.000 1.124 291 T CB 0.504 69.393 68.868 0.035 0.000 0.931 291 T HN 0.955 nan 8.240 nan 0.000 0.531 292 T N -0.769 113.810 114.554 0.042 0.000 2.919 292 T HA 0.449 4.799 4.350 0.000 0.000 0.282 292 T C 1.536 176.261 174.700 0.043 0.000 1.020 292 T CA -0.896 61.228 62.100 0.040 0.000 0.994 292 T CB 0.712 69.603 68.868 0.039 0.000 1.180 292 T HN 0.138 nan 8.240 nan 0.000 0.566 293 V N 0.903 120.841 119.914 0.039 0.000 2.295 293 V HA -0.143 3.977 4.120 0.000 0.000 0.246 293 V C 2.961 179.084 176.094 0.048 0.000 1.049 293 V CA 2.302 64.625 62.300 0.039 0.000 1.024 293 V CB -1.204 30.638 31.823 0.032 0.000 0.648 293 V HN 0.986 nan 8.190 nan 0.000 0.447 294 S N -0.656 115.072 115.700 0.047 0.000 2.406 294 S HA -0.160 4.310 4.470 0.000 0.000 0.228 294 S C 1.916 176.575 174.600 0.098 0.000 1.020 294 S CA 1.253 59.487 58.200 0.056 0.000 0.965 294 S CB -0.208 63.011 63.200 0.032 0.000 0.798 294 S HN 0.698 nan 8.310 nan 0.000 0.488 295 E N 1.054 121.310 120.200 0.094 0.000 2.106 295 E HA -0.088 4.262 4.350 0.000 0.000 0.192 295 E C 2.041 178.706 176.600 0.109 0.000 0.984 295 E CA 0.821 57.300 56.400 0.131 0.000 0.806 295 E CB -0.030 29.724 29.700 0.089 0.000 0.750 295 E HN 0.392 nan 8.360 nan 0.000 0.458 296 K N 0.632 121.076 120.400 0.074 0.000 2.062 296 K HA -0.160 4.160 4.320 0.000 0.000 0.205 296 K C 2.157 178.796 176.600 0.065 0.000 1.051 296 K CA 1.141 57.462 56.287 0.056 0.000 0.941 296 K CB 0.039 32.569 32.500 0.049 0.000 0.719 296 K HN -0.075 nan 8.250 nan 0.000 0.440 297 E N 0.566 120.813 120.200 0.079 0.000 2.110 297 E HA -0.239 4.111 4.350 0.000 0.000 0.193 297 E C 1.852 178.524 176.600 0.120 0.000 0.988 297 E CA 1.537 57.986 56.400 0.082 0.000 0.804 297 E CB -0.148 29.595 29.700 0.071 0.000 0.745 297 E HN 0.315 nan 8.360 nan 0.000 0.458 298 H N -0.088 118.996 119.070 0.023 0.000 2.299 298 H HA 0.104 4.660 4.556 0.000 0.000 0.302 298 H C 1.759 177.103 175.328 0.027 0.000 1.078 298 H CA 2.331 58.392 56.048 0.022 0.000 1.323 298 H CB -0.717 29.055 29.762 0.017 0.000 1.381 298 H HN 0.189 nan 8.280 nan 0.000 0.498 299 A N -0.539 122.189 122.820 -0.153 0.000 1.972 299 A HA -0.146 4.174 4.320 0.000 0.000 0.219 299 A C 2.470 180.017 177.584 -0.062 0.000 1.169 299 A CA 1.940 53.857 52.037 -0.199 0.000 0.635 299 A CB -1.012 17.923 19.000 -0.108 0.000 0.810 299 A HN 0.571 nan 8.150 nan 0.000 0.446 300 T N -0.345 114.212 114.554 0.004 0.000 3.007 300 T HA -0.076 4.274 4.350 0.000 0.000 0.270 300 T C 1.924 176.646 174.700 0.037 0.000 1.107 300 T CA 1.175 63.297 62.100 0.036 0.000 1.118 300 T CB -0.155 68.742 68.868 0.048 0.000 0.889 300 T HN 0.391 nan 8.240 nan 0.000 0.506 301 R N 0.699 121.222 120.500 0.038 0.000 2.112 301 R HA 0.296 4.636 4.340 0.000 0.000 0.216 301 R C 2.297 178.616 176.300 0.032 0.000 1.080 301 R CA 0.411 56.542 56.100 0.052 0.000 0.996 301 R CB -0.961 29.396 30.300 0.096 0.000 0.902 301 R HN 0.379 nan 8.270 nan 0.000 0.449 302 L N 0.682 121.901 121.223 -0.007 0.000 2.201 302 L HA -0.051 4.289 4.340 0.000 0.000 0.212 302 L C 2.261 179.138 176.870 0.011 0.000 1.105 302 L CA 0.825 55.655 54.840 -0.017 0.000 0.775 302 L CB -0.342 41.659 42.059 -0.096 0.000 0.913 302 L HN 0.069 nan 8.230 nan 0.000 0.440 303 L N -0.736 120.503 121.223 0.027 0.000 2.156 303 L HA -0.146 4.194 4.340 0.000 0.000 0.208 303 L C 2.388 179.282 176.870 0.040 0.000 1.095 303 L CA 1.066 55.942 54.840 0.060 0.000 0.770 303 L CB -0.228 41.887 42.059 0.093 0.000 0.914 303 L HN 0.310 nan 8.230 nan 0.000 0.439 304 E N -0.413 119.806 120.200 0.031 0.000 2.158 304 E HA -0.181 4.169 4.350 0.000 0.000 0.191 304 E C 1.987 178.596 176.600 0.016 0.000 0.982 304 E CA 0.594 57.008 56.400 0.023 0.000 0.823 304 E CB 0.043 29.758 29.700 0.024 0.000 0.766 304 E HN 0.554 nan 8.360 nan 0.000 0.468 305 Q N -0.027 119.784 119.800 0.018 0.000 2.436 305 Q HA -0.008 4.332 4.340 0.000 0.000 0.209 305 Q C 1.740 177.742 176.000 0.004 0.000 0.965 305 Q CA 0.865 56.677 55.803 0.015 0.000 0.910 305 Q CB 0.205 28.957 28.738 0.023 0.000 0.980 305 Q HN 0.164 nan 8.270 nan 0.000 0.491 306 A N -0.397 122.424 122.820 0.002 0.000 2.115 306 A HA 0.362 4.682 4.320 0.000 0.000 0.211 306 A C 1.508 179.077 177.584 -0.025 0.000 1.169 306 A CA 0.767 52.794 52.037 -0.017 0.000 0.787 306 A CB 0.232 19.221 19.000 -0.019 0.000 0.858 306 A HN 0.377 nan 8.150 nan 0.000 0.474 307 G N -1.217 107.578 108.800 -0.009 0.000 2.131 307 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 307 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 307 G C 0.728 175.625 174.900 -0.004 0.000 0.990 307 G CA 0.499 45.592 45.100 -0.012 0.000 0.671 307 G HN 0.321 nan 8.290 nan 0.000 0.521 308 M N -0.659 118.949 119.600 0.014 0.000 2.476 308 M HA 0.259 4.739 4.480 0.000 0.000 0.262 308 M C 1.419 177.731 176.300 0.021 0.000 1.111 308 M CA 1.006 56.325 55.300 0.033 0.000 1.127 308 M CB 0.293 32.941 32.600 0.080 0.000 1.376 308 M HN 0.255 nan 8.290 nan 0.000 0.465 309 K N 0.000 120.415 120.400 0.025 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.299 56.287 0.020 0.000 0.838 309 K CB 0.000 32.522 32.500 0.037 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543