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 3kbp_1_A DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.327 176.300 0.045 0.000 0.893 9 R CA 0.000 56.197 56.100 0.161 0.000 0.921 9 R CB 0.000 30.398 30.300 0.164 0.000 0.687 10 D N 2.250 122.648 120.400 -0.003 0.000 2.348 10 D HA 0.137 4.777 4.640 -0.000 0.000 0.253 10 D C 0.646 176.796 176.300 -0.250 0.000 1.161 10 D CA 0.413 54.367 54.000 -0.077 0.000 0.876 10 D CB 0.787 41.654 40.800 0.111 0.000 1.160 10 D HN 0.032 nan 8.370 nan 0.000 0.459 11 M N 4.475 123.722 119.600 -0.588 0.000 2.261 11 M HA 0.030 4.510 4.480 -0.000 0.000 0.350 11 M C -1.795 174.434 176.300 -0.118 0.000 1.343 11 M CA -0.703 54.126 55.300 -0.785 0.000 1.003 11 M CB -0.037 32.018 32.600 -0.908 0.000 1.848 11 M HN 0.089 nan 8.290 nan 0.000 0.456 12 P HA 0.025 nan 4.420 nan 0.000 0.273 12 P C 0.440 177.898 177.300 0.263 0.000 1.250 12 P CA -0.167 63.008 63.100 0.126 0.000 0.793 12 P CB 0.745 32.512 31.700 0.111 0.000 1.011 13 L N 0.341 121.689 121.223 0.207 0.000 2.131 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 13 L C 2.161 179.195 176.870 0.274 0.000 1.092 13 L CA 1.845 56.819 54.840 0.223 0.000 0.759 13 L CB -0.962 41.139 42.059 0.069 0.000 0.903 13 L HN 0.482 nan 8.230 nan 0.000 0.435 14 D N -0.898 119.606 120.400 0.173 0.000 2.264 14 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 14 D C 0.757 177.122 176.300 0.108 0.000 0.966 14 D CA 0.241 54.318 54.000 0.129 0.000 0.864 14 D CB -0.292 40.561 40.800 0.088 0.000 0.933 14 D HN 0.152 nan 8.370 nan 0.000 0.499 15 S N 2.846 118.586 115.700 0.067 0.000 3.129 15 S HA -0.115 4.355 4.470 -0.000 0.000 0.371 15 S C 1.238 175.783 174.600 -0.092 0.000 1.196 15 S CA 0.499 58.638 58.200 -0.101 0.000 0.989 15 S CB 0.523 63.461 63.200 -0.436 0.000 0.695 15 S HN 0.411 nan 8.310 nan 0.000 0.499 16 D N 3.045 123.411 120.400 -0.057 0.000 2.239 16 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 16 D C 1.572 177.857 176.300 -0.025 0.000 0.993 16 D CA 0.983 54.975 54.000 -0.014 0.000 0.874 16 D CB -0.385 40.414 40.800 -0.002 0.000 0.922 16 D HN 0.398 nan 8.370 nan 0.000 0.464 17 V N -0.477 119.344 119.914 -0.156 0.000 2.515 17 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 17 V C 1.467 177.575 176.094 0.022 0.000 1.058 17 V CA 1.051 63.267 62.300 -0.140 0.000 1.064 17 V CB -0.612 31.000 31.823 -0.353 0.000 0.675 17 V HN -0.004 nan 8.190 nan 0.000 0.461 18 F N 0.898 120.869 119.950 0.036 0.000 2.804 18 F HA 0.325 4.851 4.527 -0.000 0.000 0.303 18 F C 1.347 177.182 175.800 0.058 0.000 1.154 18 F CA -0.610 57.419 58.000 0.048 0.000 1.401 18 F CB -0.977 38.030 39.000 0.012 0.000 1.106 18 F HN 0.064 nan 8.300 nan 0.000 0.568 19 R N 0.278 120.909 120.500 0.218 0.000 2.623 19 R HA 0.213 4.553 4.340 -0.000 0.000 0.271 19 R C -0.135 176.250 176.300 0.142 0.000 1.043 19 R CA -0.233 55.959 56.100 0.153 0.000 1.083 19 R CB 1.055 31.420 30.300 0.109 0.000 0.974 19 R HN -0.013 nan 8.270 nan 0.000 0.436 20 V N 5.759 125.742 119.914 0.116 0.000 2.406 20 V HA 0.267 4.387 4.120 -0.000 0.000 0.272 20 V C -1.855 174.293 176.094 0.091 0.000 1.043 20 V CA -2.152 60.210 62.300 0.103 0.000 0.915 20 V CB 1.104 32.977 31.823 0.085 0.000 0.988 20 V HN 0.700 nan 8.190 nan 0.000 0.466 21 P HA 0.173 nan 4.420 nan 0.000 0.262 21 P C -2.635 174.705 177.300 0.067 0.000 1.182 21 P CA -0.670 62.478 63.100 0.081 0.000 0.761 21 P CB -0.003 31.751 31.700 0.091 0.000 0.795 22 P HA 0.292 nan 4.420 nan 0.000 0.271 22 P C 0.117 177.450 177.300 0.056 0.000 1.218 22 P CA 0.495 63.629 63.100 0.056 0.000 0.780 22 P CB 0.746 32.474 31.700 0.048 0.000 0.901 23 G N 1.254 110.097 108.800 0.071 0.000 2.535 23 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.662 23 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.662 23 G C -1.848 173.122 174.900 0.116 0.000 1.417 23 G CA -1.018 44.135 45.100 0.088 0.000 0.866 23 G HN 0.533 nan 8.290 nan 0.000 0.647 24 Y N 3.057 123.381 120.300 0.040 0.000 2.496 24 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 24 Y C 1.286 177.222 175.900 0.061 0.000 1.080 24 Y CA 0.921 59.050 58.100 0.048 0.000 1.355 24 Y CB 0.315 38.798 38.460 0.039 0.000 1.193 24 Y HN 0.977 nan 8.280 nan 0.000 0.523 25 N N 3.687 122.054 118.700 -0.555 0.000 2.708 25 N HA -0.220 4.520 4.740 -0.000 0.000 0.255 25 N C -1.286 174.156 175.510 -0.113 0.000 1.046 25 N CA 0.207 53.002 53.050 -0.425 0.000 0.715 25 N CB -0.724 37.403 38.487 -0.601 0.000 0.895 25 N HN 0.783 nan 8.380 nan 0.000 0.545 26 A N 2.059 124.856 122.820 -0.039 0.000 2.302 26 A HA 0.388 4.708 4.320 -0.000 0.000 0.295 26 A C -1.895 175.730 177.584 0.068 0.000 1.235 26 A CA -1.090 50.962 52.037 0.024 0.000 0.876 26 A CB 0.470 19.494 19.000 0.040 0.000 1.133 26 A HN 0.246 nan 8.150 nan 0.000 0.533 27 P HA -0.015 nan 4.420 nan 0.000 0.258 27 P C -0.532 176.876 177.300 0.179 0.000 1.187 27 P CA 0.664 63.854 63.100 0.150 0.000 0.767 27 P CB 0.242 31.880 31.700 -0.104 0.000 0.770 28 Q N 1.937 121.869 119.800 0.220 0.000 2.486 28 Q HA 0.366 4.706 4.340 -0.000 0.000 0.274 28 Q C -0.084 176.044 176.000 0.213 0.000 1.076 28 Q CA -0.974 54.943 55.803 0.189 0.000 0.872 28 Q CB 0.899 29.723 28.738 0.144 0.000 1.383 28 Q HN 0.276 nan 8.270 nan 0.000 0.478 29 Q N -1.358 118.546 119.800 0.174 0.000 2.461 29 Q HA -0.147 4.193 4.340 -0.000 0.000 0.273 29 Q C -0.673 175.472 176.000 0.240 0.000 1.163 29 Q CA 0.483 56.385 55.803 0.166 0.000 0.929 29 Q CB -2.013 26.811 28.738 0.143 0.000 1.334 29 Q HN 0.481 nan 8.270 nan 0.000 0.499 30 V N 1.453 121.462 119.914 0.159 0.000 2.694 30 V HA 0.109 4.229 4.120 -0.000 0.000 0.306 30 V C 0.353 176.481 176.094 0.056 0.000 1.054 30 V CA 1.170 63.495 62.300 0.042 0.000 1.161 30 V CB 0.077 31.694 31.823 -0.344 0.000 0.916 30 V HN 0.469 nan 8.190 nan 0.000 0.490 31 H N 2.783 121.803 119.070 -0.083 0.000 3.129 31 H HA 0.720 5.276 4.556 -0.000 0.000 0.342 31 H C -0.937 174.402 175.328 0.019 0.000 1.092 31 H CA -1.078 54.951 56.048 -0.032 0.000 1.310 31 H CB 0.990 30.812 29.762 0.100 0.000 1.932 31 H HN 0.638 nan 8.280 nan 0.000 0.507 32 I N 0.300 120.897 120.570 0.045 0.000 3.023 32 I HA 0.947 5.117 4.170 -0.000 0.000 0.312 32 I C -1.188 174.980 176.117 0.085 0.000 1.056 32 I CA -0.774 60.499 61.300 -0.045 0.000 1.033 32 I CB 2.664 40.559 38.000 -0.175 0.000 1.233 32 I HN 0.756 nan 8.210 nan 0.000 0.462 33 T N 1.025 115.583 114.554 0.006 0.000 2.769 33 T HA 0.189 4.539 4.350 -0.000 0.000 0.306 33 T C -1.083 173.585 174.700 -0.054 0.000 1.400 33 T CA -0.631 61.500 62.100 0.051 0.000 1.007 33 T CB 1.479 70.450 68.868 0.171 0.000 1.392 33 T HN 0.787 nan 8.240 nan 0.000 0.500 34 Q N 0.198 119.989 119.800 -0.015 0.000 2.300 34 Q HA 0.387 4.727 4.340 -0.000 0.000 0.280 34 Q C 1.050 176.998 176.000 -0.086 0.000 1.033 34 Q CA 0.397 56.166 55.803 -0.057 0.000 0.903 34 Q CB 0.287 29.031 28.738 0.009 0.000 1.195 34 Q HN 0.945 nan 8.270 nan 0.000 0.386 35 G N 3.278 111.993 108.800 -0.142 0.000 2.887 35 G HA2 0.004 3.964 3.960 -0.000 0.000 0.211 35 G HA3 0.004 3.964 3.960 -0.000 0.000 0.211 35 G C -0.305 174.518 174.900 -0.129 0.000 1.152 35 G CA 0.453 45.464 45.100 -0.149 0.000 0.769 35 G HN 0.804 nan 8.290 nan 0.000 0.541 36 D N -1.201 119.139 120.400 -0.100 0.000 2.801 36 D HA 0.250 4.890 4.640 -0.000 0.000 0.277 36 D C 0.978 177.260 176.300 -0.029 0.000 1.125 36 D CA -0.922 53.033 54.000 -0.075 0.000 1.102 36 D CB 0.486 41.239 40.800 -0.079 0.000 1.400 36 D HN -0.171 nan 8.370 nan 0.000 0.601 37 L N -0.155 121.063 121.223 -0.008 0.000 2.209 37 L HA 0.130 4.469 4.340 -0.000 0.000 0.207 37 L C 1.483 178.365 176.870 0.020 0.000 1.094 37 L CA 1.577 56.429 54.840 0.020 0.000 0.790 37 L CB 0.036 42.115 42.059 0.033 0.000 0.932 37 L HN 0.531 nan 8.230 nan 0.000 0.447 38 V N -4.550 115.383 119.914 0.033 0.000 3.432 38 V HA 0.665 4.784 4.120 -0.000 0.000 0.298 38 V C 1.061 177.229 176.094 0.124 0.000 1.464 38 V CA 0.411 62.762 62.300 0.086 0.000 1.046 38 V CB 0.164 32.072 31.823 0.143 0.000 0.887 38 V HN 0.379 nan 8.190 nan 0.000 0.441 39 G N 2.251 111.063 108.800 0.020 0.000 2.296 39 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.188 39 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.188 39 G C 0.700 175.486 174.900 -0.190 0.000 1.000 39 G CA -0.055 45.034 45.100 -0.018 0.000 0.672 39 G HN 0.762 nan 8.290 nan 0.000 0.483 40 R N 0.176 120.505 120.500 -0.285 0.000 3.534 40 R HA 0.752 5.092 4.340 -0.000 0.000 0.312 40 R C 0.105 176.260 176.300 -0.242 0.000 1.419 40 R CA 0.476 56.371 56.100 -0.341 0.000 1.262 40 R CB 0.407 30.429 30.300 -0.463 0.000 1.437 40 R HN 1.168 nan 8.270 nan 0.000 0.627 41 A N 1.288 123.967 122.820 -0.236 0.000 2.589 41 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 41 A C -1.231 176.168 177.584 -0.308 0.000 1.062 41 A CA -0.862 51.023 52.037 -0.252 0.000 0.686 41 A CB 1.904 20.790 19.000 -0.189 0.000 1.282 41 A HN 0.209 nan 8.150 nan 0.000 0.404 42 M N 1.515 120.881 119.600 -0.389 0.000 2.501 42 M HA 0.543 5.023 4.480 -0.000 0.000 0.293 42 M C -1.274 174.815 176.300 -0.353 0.000 1.192 42 M CA -0.352 54.667 55.300 -0.469 0.000 0.886 42 M CB 1.715 33.799 32.600 -0.860 0.000 1.710 42 M HN 0.634 nan 8.290 nan 0.000 0.457 43 I N 3.975 124.380 120.570 -0.275 0.000 2.355 43 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 43 I C -0.526 175.468 176.117 -0.205 0.000 0.999 43 I CA -0.669 60.518 61.300 -0.189 0.000 1.163 43 I CB 1.246 39.180 38.000 -0.110 0.000 1.316 43 I HN 0.395 nan 8.210 nan 0.000 0.454 44 I N 5.128 125.581 120.570 -0.195 0.000 2.353 44 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 44 I C 0.098 176.203 176.117 -0.021 0.000 0.992 44 I CA -0.188 60.999 61.300 -0.189 0.000 1.268 44 I CB 1.107 38.949 38.000 -0.262 0.000 1.387 44 I HN 0.439 nan 8.210 nan 0.000 0.478 45 S N 6.345 121.944 115.700 -0.168 0.000 2.538 45 S HA 0.756 5.226 4.470 -0.000 0.000 0.288 45 S C -0.979 173.539 174.600 -0.136 0.000 1.108 45 S CA -0.726 57.235 58.200 -0.398 0.000 0.971 45 S CB 2.026 64.708 63.200 -0.863 0.000 1.041 45 S HN 0.732 nan 8.310 nan 0.000 0.483 46 W N 0.471 121.586 121.300 -0.308 0.000 2.961 46 W HA 0.849 5.509 4.660 -0.000 0.000 0.368 46 W C -2.360 174.153 176.519 -0.010 0.000 1.213 46 W CA -1.095 56.184 57.345 -0.110 0.000 1.173 46 W CB 0.471 29.881 29.460 -0.084 0.000 1.487 46 W HN 0.432 nan 8.180 nan 0.000 0.585 47 V N 1.894 121.931 119.914 0.204 0.000 2.709 47 V HA 0.698 4.818 4.120 -0.000 0.000 0.308 47 V C -0.344 175.903 176.094 0.254 0.000 1.062 47 V CA -0.670 61.702 62.300 0.121 0.000 0.901 47 V CB 1.791 33.649 31.823 0.057 0.000 1.003 47 V HN 0.673 nan 8.190 nan 0.000 0.425 48 T N 1.954 116.682 114.554 0.289 0.000 2.829 48 T HA 0.589 4.938 4.350 -0.000 0.000 0.280 48 T C 0.369 175.187 174.700 0.198 0.000 0.999 48 T CA -0.770 61.500 62.100 0.283 0.000 0.983 48 T CB 1.841 70.942 68.868 0.387 0.000 0.968 48 T HN 0.381 nan 8.240 nan 0.000 0.446 49 M N 0.954 120.608 119.600 0.090 0.000 2.491 49 M HA 0.144 4.624 4.480 -0.000 0.000 0.259 49 M C 0.745 177.078 176.300 0.055 0.000 1.163 49 M CA 0.307 55.602 55.300 -0.010 0.000 1.109 49 M CB -0.361 32.219 32.600 -0.034 0.000 1.353 49 M HN 0.647 nan 8.290 nan 0.000 0.500 50 D N 1.853 122.271 120.400 0.030 0.000 2.110 50 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 50 D C 0.359 176.762 176.300 0.171 0.000 0.975 50 D CA 1.046 55.038 54.000 -0.013 0.000 0.839 50 D CB 0.430 40.942 40.800 -0.480 0.000 0.996 50 D HN 0.527 nan 8.370 nan 0.000 0.464 51 E N -1.643 118.646 120.200 0.149 0.000 2.407 51 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 51 E C -2.575 173.845 176.600 -0.300 0.000 1.012 51 E CA -1.538 54.849 56.400 -0.021 0.000 0.800 51 E CB 1.954 31.657 29.700 0.005 0.000 1.276 51 E HN -0.351 nan 8.360 nan 0.000 0.452 52 P HA -0.264 nan 4.420 nan 0.000 0.219 52 P C 0.672 177.946 177.300 -0.043 0.000 1.159 52 P CA 3.083 65.673 63.100 -0.851 0.000 0.944 52 P CB -0.242 31.045 31.700 -0.688 0.000 0.792 53 G N -2.292 106.503 108.800 -0.009 0.000 2.760 53 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.246 53 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.246 53 G C -0.312 174.693 174.900 0.174 0.000 1.359 53 G CA -0.252 44.919 45.100 0.119 0.000 0.861 53 G HN 0.414 nan 8.290 nan 0.000 0.541 54 S N -0.959 114.841 115.700 0.167 0.000 2.480 54 S HA 0.614 5.084 4.470 -0.000 0.000 0.286 54 S C 1.129 175.908 174.600 0.300 0.000 1.180 54 S CA 0.491 58.802 58.200 0.186 0.000 1.075 54 S CB 1.124 64.405 63.200 0.135 0.000 0.996 54 S HN 1.315 nan 8.310 nan 0.000 0.487 55 S N 3.516 119.411 115.700 0.326 0.000 2.743 55 S HA 0.336 4.806 4.470 -0.000 0.000 0.230 55 S C 0.559 175.398 174.600 0.398 0.000 0.950 55 S CA -0.228 58.225 58.200 0.421 0.000 0.976 55 S CB -0.338 63.014 63.200 0.252 0.000 0.779 55 S HN 0.826 nan 8.310 nan 0.000 0.487 56 A N 1.163 124.162 122.820 0.299 0.000 2.286 56 A HA 0.699 5.019 4.320 -0.000 0.000 0.286 56 A C -0.210 177.498 177.584 0.206 0.000 1.097 56 A CA -0.386 51.788 52.037 0.227 0.000 0.821 56 A CB 0.643 19.739 19.000 0.159 0.000 1.076 56 A HN 0.232 nan 8.150 nan 0.000 0.490 57 V N 1.939 121.970 119.914 0.195 0.000 2.638 57 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 57 V C 0.021 176.295 176.094 0.299 0.000 1.052 57 V CA -0.682 61.718 62.300 0.167 0.000 0.885 57 V CB 1.665 33.565 31.823 0.129 0.000 0.999 57 V HN 0.940 nan 8.190 nan 0.000 0.424 58 R N 3.340 124.030 120.500 0.317 0.000 2.346 58 R HA 0.645 4.985 4.340 -0.000 0.000 0.311 58 R C -1.586 175.059 176.300 0.575 0.000 0.983 58 R CA -0.392 55.950 56.100 0.403 0.000 0.880 58 R CB 1.548 32.056 30.300 0.347 0.000 1.100 58 R HN 0.827 nan 8.270 nan 0.000 0.453 59 Y N 1.373 121.920 120.300 0.411 0.000 2.597 59 Y HA 0.737 5.287 4.550 -0.000 0.000 0.340 59 Y C -1.708 174.527 175.900 0.558 0.000 1.097 59 Y CA -1.645 56.657 58.100 0.337 0.000 1.037 59 Y CB 1.011 39.600 38.460 0.214 0.000 1.305 59 Y HN 0.710 nan 8.280 nan 0.000 0.463 60 W N 0.543 122.042 121.300 0.333 0.000 3.161 60 W HA 0.708 5.368 4.660 -0.000 0.000 0.314 60 W C -1.775 174.874 176.519 0.216 0.000 1.245 60 W CA -1.005 56.455 57.345 0.190 0.000 1.191 60 W CB 0.491 29.989 29.460 0.063 0.000 1.392 60 W HN 0.859 nan 8.180 nan 0.000 0.568 61 S N -0.029 115.761 115.700 0.151 0.000 2.632 61 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 61 S C 0.668 175.275 174.600 0.012 0.000 1.260 61 S CA 0.253 58.251 58.200 -0.337 0.000 1.010 61 S CB 1.976 64.919 63.200 -0.428 0.000 0.965 61 S HN 0.798 nan 8.310 nan 0.000 0.534 62 E N 1.823 121.971 120.200 -0.087 0.000 2.038 62 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 62 E C 1.807 178.481 176.600 0.124 0.000 1.000 62 E CA 1.981 58.461 56.400 0.133 0.000 0.803 62 E CB -0.207 29.520 29.700 0.045 0.000 0.750 62 E HN 0.852 nan 8.360 nan 0.000 0.448 63 K N 0.696 121.117 120.400 0.035 0.000 1.963 63 K HA -0.156 4.164 4.320 -0.000 0.000 0.216 63 K C 1.253 177.888 176.600 0.058 0.000 1.045 63 K CA 1.531 57.841 56.287 0.038 0.000 0.954 63 K CB -0.609 31.898 32.500 0.012 0.000 0.732 63 K HN -0.007 nan 8.250 nan 0.000 0.442 64 N N 1.346 120.080 118.700 0.057 0.000 2.555 64 N HA 0.031 4.770 4.740 -0.000 0.000 0.244 64 N C -0.001 175.578 175.510 0.115 0.000 1.114 64 N CA -0.174 52.916 53.050 0.067 0.000 0.963 64 N CB 0.890 39.414 38.487 0.062 0.000 1.276 64 N HN 0.491 nan 8.380 nan 0.000 0.510 65 G N 2.768 111.628 108.800 0.100 0.000 3.302 65 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.220 65 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.220 65 G C 0.653 175.537 174.900 -0.026 0.000 1.297 65 G CA -0.315 44.839 45.100 0.090 0.000 1.213 65 G HN 0.608 nan 8.290 nan 0.000 0.508 66 R N 1.021 121.547 120.500 0.043 0.000 2.291 66 R HA 0.164 4.504 4.340 -0.000 0.000 0.333 66 R C -0.050 176.260 176.300 0.018 0.000 1.082 66 R CA -0.244 55.853 56.100 -0.004 0.000 0.948 66 R CB 0.167 30.477 30.300 0.017 0.000 1.009 66 R HN 0.107 nan 8.270 nan 0.000 0.460 67 K N 4.487 124.844 120.400 -0.071 0.000 2.339 67 K HA 0.148 4.468 4.320 -0.000 0.000 0.286 67 K C -0.153 176.405 176.600 -0.069 0.000 1.050 67 K CA 0.032 56.305 56.287 -0.024 0.000 0.956 67 K CB 1.135 33.521 32.500 -0.191 0.000 0.990 67 K HN 0.438 nan 8.250 nan 0.000 0.475 68 R N 2.013 122.399 120.500 -0.191 0.000 2.892 68 R HA 0.574 4.913 4.340 -0.000 0.000 0.265 68 R C -0.486 175.735 176.300 -0.131 0.000 1.025 68 R CA -0.754 55.189 56.100 -0.262 0.000 0.982 68 R CB 1.506 31.512 30.300 -0.489 0.000 1.185 68 R HN 0.457 nan 8.270 nan 0.000 0.484 69 I N 0.943 121.543 120.570 0.050 0.000 2.498 69 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 69 I C -0.779 175.496 176.117 0.265 0.000 1.032 69 I CA -0.760 60.655 61.300 0.193 0.000 1.073 69 I CB 2.129 40.207 38.000 0.130 0.000 1.251 69 I HN 0.645 nan 8.210 nan 0.000 0.426 70 A N 6.526 129.536 122.820 0.316 0.000 2.342 70 A HA 0.698 5.018 4.320 -0.000 0.000 0.323 70 A C -0.828 176.857 177.584 0.169 0.000 1.125 70 A CA -0.648 51.524 52.037 0.225 0.000 0.785 70 A CB 1.507 20.609 19.000 0.170 0.000 1.221 70 A HN 0.508 nan 8.150 nan 0.000 0.463 71 K N 1.322 121.798 120.400 0.127 0.000 2.206 71 K HA 0.624 4.944 4.320 -0.000 0.000 0.264 71 K C 0.371 177.030 176.600 0.100 0.000 0.967 71 K CA 0.034 56.394 56.287 0.122 0.000 0.844 71 K CB 1.708 34.265 32.500 0.095 0.000 1.099 71 K HN 0.920 nan 8.250 nan 0.000 0.441 72 G N 1.838 110.710 108.800 0.121 0.000 2.890 72 G HA2 0.392 4.352 3.960 -0.000 0.000 0.189 72 G HA3 0.392 4.352 3.960 -0.000 0.000 0.189 72 G C -0.833 174.089 174.900 0.036 0.000 1.342 72 G CA -0.052 45.091 45.100 0.072 0.000 1.026 72 G HN 0.369 nan 8.290 nan 0.000 0.579 73 K N -0.234 120.161 120.400 -0.008 0.000 2.477 73 K HA 0.492 4.812 4.320 -0.000 0.000 0.255 73 K C -1.367 175.161 176.600 -0.120 0.000 0.952 73 K CA -0.687 55.580 56.287 -0.034 0.000 0.826 73 K CB 2.097 34.587 32.500 -0.016 0.000 1.331 73 K HN 0.479 nan 8.250 nan 0.000 0.437 74 M N 2.213 121.724 119.600 -0.149 0.000 2.456 74 M HA 0.405 4.885 4.480 -0.000 0.000 0.324 74 M C -1.071 175.129 176.300 -0.167 0.000 1.124 74 M CA -0.182 54.934 55.300 -0.307 0.000 0.959 74 M CB 1.634 33.995 32.600 -0.398 0.000 1.692 74 M HN 0.691 nan 8.290 nan 0.000 0.444 75 S N 2.236 117.842 115.700 -0.158 0.000 2.651 75 S HA 0.942 5.412 4.470 -0.000 0.000 0.279 75 S C -0.738 173.859 174.600 -0.005 0.000 1.148 75 S CA -0.598 57.602 58.200 -0.001 0.000 0.837 75 S CB 2.023 65.299 63.200 0.126 0.000 1.138 75 S HN 0.838 nan 8.310 nan 0.000 0.478 76 T N -1.220 113.350 114.554 0.027 0.000 2.868 76 T HA 0.769 5.119 4.350 -0.000 0.000 0.306 76 T C -1.378 173.225 174.700 -0.162 0.000 1.224 76 T CA -0.817 61.221 62.100 -0.104 0.000 1.012 76 T CB 1.223 70.008 68.868 -0.139 0.000 1.221 76 T HN 1.443 nan 8.240 nan 0.000 0.499 77 Y N -0.961 119.083 120.300 -0.427 0.000 2.615 77 Y HA 0.845 5.395 4.550 -0.000 0.000 0.341 77 Y C -1.023 174.718 175.900 -0.266 0.000 1.089 77 Y CA -1.477 56.306 58.100 -0.528 0.000 1.049 77 Y CB 1.608 39.335 38.460 -1.222 0.000 1.296 77 Y HN 0.800 nan 8.280 nan 0.000 0.470 78 R N 1.692 122.113 120.500 -0.132 0.000 2.637 78 R HA 0.410 4.750 4.340 -0.000 0.000 0.291 78 R C -0.907 175.535 176.300 0.237 0.000 0.963 78 R CA -0.674 55.364 56.100 -0.104 0.000 0.901 78 R CB 1.849 32.091 30.300 -0.097 0.000 1.160 78 R HN 0.830 nan 8.270 nan 0.000 0.457 79 F N 1.410 121.495 119.950 0.224 0.000 2.403 79 F HA 0.188 4.715 4.527 -0.000 0.000 0.263 79 F C 0.906 176.863 175.800 0.261 0.000 1.020 79 F CA 0.563 58.751 58.000 0.314 0.000 1.091 79 F CB -0.090 39.123 39.000 0.356 0.000 1.141 79 F HN 0.480 nan 8.300 nan 0.000 0.633 80 F N 1.136 121.084 119.950 -0.005 0.000 2.083 80 F HA 0.206 4.733 4.527 -0.000 0.000 0.225 80 F C 1.268 177.057 175.800 -0.018 0.000 1.146 80 F CA 0.419 58.319 58.000 -0.167 0.000 1.267 80 F CB -0.837 38.081 39.000 -0.136 0.000 1.684 80 F HN 0.049 nan 8.300 nan 0.000 0.436 81 N N -0.137 118.429 118.700 -0.223 0.000 2.251 81 N HA 0.030 4.770 4.740 -0.000 0.000 0.217 81 N C -0.580 174.928 175.510 -0.003 0.000 1.124 81 N CA -0.192 52.689 53.050 -0.282 0.000 0.843 81 N CB -0.896 37.390 38.487 -0.335 0.000 1.024 81 N HN 0.434 nan 8.380 nan 0.000 0.501 82 Y N 1.056 121.362 120.300 0.010 0.000 2.354 82 Y HA 0.593 5.143 4.550 -0.000 0.000 0.322 82 Y C -0.577 175.243 175.900 -0.133 0.000 1.253 82 Y CA -0.766 57.330 58.100 -0.005 0.000 1.272 82 Y CB 1.439 39.971 38.460 0.119 0.000 1.255 82 Y HN -0.005 nan 8.280 nan 0.000 0.500 83 S N 2.781 117.802 115.700 -1.131 0.000 2.689 83 S HA 0.272 4.742 4.470 -0.000 0.000 0.274 83 S C -0.953 172.840 174.600 -1.344 0.000 1.176 83 S CA -0.901 56.712 58.200 -0.978 0.000 1.014 83 S CB 0.737 63.597 63.200 -0.566 0.000 1.071 83 S HN 0.867 nan 8.310 nan 0.000 0.478 84 S N 2.580 117.554 115.700 -1.211 0.000 2.587 84 S HA 0.585 5.055 4.470 -0.000 0.000 0.260 84 S C 0.953 175.116 174.600 -0.728 0.000 1.353 84 S CA -0.066 57.614 58.200 -0.866 0.000 0.995 84 S CB 0.230 62.979 63.200 -0.752 0.000 0.912 84 S HN 0.874 nan 8.310 nan 0.000 0.568 85 G N -0.377 108.083 108.800 -0.566 0.000 2.531 85 G HA2 0.519 4.479 3.960 -0.000 0.000 0.253 85 G HA3 0.519 4.479 3.960 -0.000 0.000 0.253 85 G C -0.927 173.459 174.900 -0.858 0.000 1.439 85 G CA -1.024 43.617 45.100 -0.765 0.000 1.056 85 G HN 0.588 nan 8.290 nan 0.000 0.555 86 F N 0.357 120.221 119.950 -0.142 0.000 2.391 86 F HA 0.451 4.977 4.527 -0.000 0.000 0.359 86 F C 0.607 176.194 175.800 -0.355 0.000 1.122 86 F CA -0.609 57.243 58.000 -0.246 0.000 1.120 86 F CB 0.884 39.766 39.000 -0.197 0.000 1.142 86 F HN -0.012 nan 8.300 nan 0.000 0.483 87 I N 4.050 124.420 120.570 -0.333 0.000 2.396 87 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 87 I C -0.493 175.155 176.117 -0.783 0.000 0.999 87 I CA -0.491 60.547 61.300 -0.437 0.000 1.310 87 I CB 0.915 38.737 38.000 -0.296 0.000 1.404 87 I HN 0.545 nan 8.210 nan 0.000 0.496 88 H N 3.856 122.332 119.070 -0.990 0.000 2.637 88 H HA 0.570 5.126 4.556 -0.000 0.000 0.363 88 H C -0.953 173.609 175.328 -1.276 0.000 1.131 88 H CA -0.639 54.712 56.048 -1.163 0.000 1.183 88 H CB 1.448 30.044 29.762 -1.944 0.000 1.637 88 H HN 0.417 nan 8.280 nan 0.000 0.531 89 H N 1.646 120.417 119.070 -0.498 0.000 3.108 89 H HA 0.348 4.904 4.556 -0.000 0.000 0.329 89 H C -0.853 174.366 175.328 -0.182 0.000 0.978 89 H CA -0.480 55.345 56.048 -0.370 0.000 1.413 89 H CB 1.624 31.128 29.762 -0.430 0.000 1.670 89 H HN 0.591 nan 8.280 nan 0.000 0.512 90 T N 2.376 116.954 114.554 0.040 0.000 2.887 90 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 90 T C 0.097 174.787 174.700 -0.016 0.000 1.021 90 T CA -0.636 61.502 62.100 0.063 0.000 1.000 90 T CB 1.842 70.822 68.868 0.186 0.000 1.034 90 T HN 0.391 nan 8.240 nan 0.000 0.467 91 T N 2.898 117.421 114.554 -0.051 0.000 2.809 91 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 91 T C 0.140 174.744 174.700 -0.160 0.000 1.015 91 T CA -0.505 61.522 62.100 -0.122 0.000 0.954 91 T CB 0.255 69.055 68.868 -0.113 0.000 0.950 91 T HN 0.412 nan 8.240 nan 0.000 0.450 92 I N 4.534 124.942 120.570 -0.270 0.000 2.428 92 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 92 I C 0.778 176.708 176.117 -0.311 0.000 1.019 92 I CA -0.656 60.412 61.300 -0.386 0.000 1.351 92 I CB 0.766 38.367 38.000 -0.666 0.000 1.412 92 I HN 0.584 nan 8.210 nan 0.000 0.513 93 R N 4.249 124.619 120.500 -0.216 0.000 2.885 93 R HA 0.552 4.891 4.340 -0.000 0.000 0.260 93 R C -0.771 175.474 176.300 -0.092 0.000 1.107 93 R CA -1.050 54.956 56.100 -0.156 0.000 0.978 93 R CB 0.865 31.102 30.300 -0.104 0.000 1.227 93 R HN 0.328 nan 8.270 nan 0.000 0.473 94 K N 0.656 121.007 120.400 -0.082 0.000 3.096 94 K HA -0.156 4.164 4.320 -0.000 0.000 0.266 94 K C -0.418 176.170 176.600 -0.020 0.000 1.043 94 K CA 0.622 56.887 56.287 -0.035 0.000 0.758 94 K CB -1.737 30.777 32.500 0.024 0.000 1.260 94 K HN 0.527 nan 8.250 nan 0.000 0.481 95 L N 0.500 121.659 121.223 -0.107 0.000 2.466 95 L HA 0.199 4.538 4.340 -0.000 0.000 0.257 95 L C 1.014 177.891 176.870 0.013 0.000 1.189 95 L CA -0.289 54.504 54.840 -0.078 0.000 0.813 95 L CB 0.366 42.266 42.059 -0.264 0.000 1.118 95 L HN 0.012 nan 8.230 nan 0.000 0.471 96 K N 0.192 120.735 120.400 0.238 0.000 2.118 96 K HA 0.329 4.649 4.320 -0.000 0.000 0.267 96 K C -1.071 175.653 176.600 0.208 0.000 0.991 96 K CA -0.415 55.997 56.287 0.209 0.000 0.916 96 K CB 0.827 33.483 32.500 0.261 0.000 1.041 96 K HN 0.171 nan 8.250 nan 0.000 0.455 97 Y N 1.427 121.828 120.300 0.169 0.000 2.379 97 Y HA -0.046 4.504 4.550 -0.000 0.000 0.337 97 Y C 0.760 176.754 175.900 0.156 0.000 1.238 97 Y CA 0.269 58.461 58.100 0.153 0.000 1.405 97 Y CB 0.436 38.961 38.460 0.109 0.000 1.310 97 Y HN 0.760 nan 8.280 nan 0.000 0.569 98 N N 0.835 119.748 118.700 0.355 0.000 2.614 98 N HA -0.201 4.539 4.740 -0.000 0.000 0.276 98 N C -1.741 173.876 175.510 0.179 0.000 1.119 98 N CA 1.101 54.295 53.050 0.240 0.000 0.742 98 N CB -0.549 38.051 38.487 0.188 0.000 0.900 98 N HN 0.660 nan 8.380 nan 0.000 0.549 99 T N 1.578 116.246 114.554 0.190 0.000 3.041 99 T HA 0.219 4.568 4.350 -0.000 0.000 0.321 99 T C -0.564 174.115 174.700 -0.034 0.000 1.184 99 T CA -0.806 61.316 62.100 0.036 0.000 1.050 99 T CB 1.614 70.470 68.868 -0.019 0.000 1.159 99 T HN 0.331 nan 8.240 nan 0.000 0.469 100 K N 2.198 122.476 120.400 -0.203 0.000 2.298 100 K HA 0.424 4.744 4.320 -0.000 0.000 0.280 100 K C -1.365 174.870 176.600 -0.609 0.000 1.032 100 K CA -0.210 55.892 56.287 -0.308 0.000 0.958 100 K CB 0.465 32.771 32.500 -0.322 0.000 0.978 100 K HN 0.559 nan 8.250 nan 0.000 0.472 101 Y N 2.356 122.241 120.300 -0.692 0.000 2.499 101 Y HA 0.313 4.863 4.550 -0.000 0.000 0.347 101 Y C -1.049 174.231 175.900 -1.033 0.000 0.987 101 Y CA -0.623 56.985 58.100 -0.820 0.000 1.044 101 Y CB 1.508 39.331 38.460 -1.063 0.000 1.245 101 Y HN 0.455 nan 8.280 nan 0.000 0.461 102 Y N 2.792 122.695 120.300 -0.662 0.000 2.393 102 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 102 Y C -0.927 174.516 175.900 -0.762 0.000 0.988 102 Y CA -1.312 56.247 58.100 -0.901 0.000 1.078 102 Y CB 1.312 38.851 38.460 -1.535 0.000 1.203 102 Y HN 0.480 nan 8.280 nan 0.000 0.453 103 Y N -0.432 119.715 120.300 -0.256 0.000 2.492 103 Y HA 0.768 5.318 4.550 -0.000 0.000 0.346 103 Y C -1.185 174.757 175.900 0.071 0.000 0.997 103 Y CA -1.390 56.691 58.100 -0.032 0.000 1.025 103 Y CB 1.450 39.974 38.460 0.106 0.000 1.263 103 Y HN 0.540 nan 8.280 nan 0.000 0.454 104 E N 2.630 122.985 120.200 0.258 0.000 2.227 104 E HA 0.719 5.068 4.350 -0.000 0.000 0.268 104 E C -1.605 175.063 176.600 0.113 0.000 0.907 104 E CA -1.346 55.145 56.400 0.152 0.000 0.786 104 E CB 3.177 32.997 29.700 0.201 0.000 1.191 104 E HN 0.556 nan 8.360 nan 0.000 0.411 105 V N 0.895 120.783 119.914 -0.043 0.000 2.808 105 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 105 V C -0.014 175.878 176.094 -0.336 0.000 1.099 105 V CA 0.375 62.449 62.300 -0.376 0.000 0.920 105 V CB 1.878 33.282 31.823 -0.699 0.000 1.014 105 V HN 0.926 nan 8.190 nan 0.000 0.425 106 G N 4.657 113.272 108.800 -0.308 0.000 2.356 106 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.233 106 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.233 106 G C 0.302 175.183 174.900 -0.032 0.000 1.105 106 G CA 0.204 45.230 45.100 -0.123 0.000 0.861 106 G HN 0.753 nan 8.290 nan 0.000 0.493 107 L N -1.069 120.151 121.223 -0.005 0.000 2.131 107 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 107 L C 3.091 179.985 176.870 0.039 0.000 1.092 107 L CA 1.726 56.583 54.840 0.027 0.000 0.759 107 L CB -0.445 41.642 42.059 0.048 0.000 0.903 107 L HN 0.378 nan 8.230 nan 0.000 0.435 108 R N 0.054 120.586 120.500 0.053 0.000 2.066 108 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 108 R C 1.532 177.877 176.300 0.076 0.000 1.131 108 R CA 1.851 57.989 56.100 0.064 0.000 0.955 108 R CB -0.002 30.344 30.300 0.077 0.000 0.851 108 R HN 0.471 nan 8.270 nan 0.000 0.432 109 N N -1.533 117.219 118.700 0.086 0.000 3.048 109 N HA -0.018 4.722 4.740 -0.000 0.000 0.225 109 N C -0.397 175.162 175.510 0.082 0.000 1.103 109 N CA 0.510 53.631 53.050 0.118 0.000 1.182 109 N CB 0.487 39.114 38.487 0.233 0.000 1.553 109 N HN 0.013 nan 8.380 nan 0.000 0.584 110 T N -0.086 114.507 114.554 0.066 0.000 2.801 110 T HA 0.457 4.807 4.350 -0.000 0.000 0.306 110 T C -0.507 174.195 174.700 0.003 0.000 1.020 110 T CA -0.698 61.425 62.100 0.038 0.000 0.948 110 T CB 0.775 69.673 68.868 0.050 0.000 0.962 110 T HN -0.077 nan 8.240 nan 0.000 0.465 111 T N 4.901 119.449 114.554 -0.010 0.000 2.869 111 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 111 T C 0.305 174.964 174.700 -0.068 0.000 0.987 111 T CA -0.537 61.542 62.100 -0.034 0.000 1.109 111 T CB 0.396 69.255 68.868 -0.014 0.000 0.932 111 T HN 0.562 nan 8.240 nan 0.000 0.518 112 R N 1.735 122.173 120.500 -0.103 0.000 2.599 112 R HA 0.535 4.875 4.340 -0.000 0.000 0.295 112 R C -0.261 175.828 176.300 -0.351 0.000 0.963 112 R CA -0.897 55.066 56.100 -0.229 0.000 0.883 112 R CB 2.305 32.491 30.300 -0.189 0.000 1.171 112 R HN 0.476 nan 8.270 nan 0.000 0.450 113 R N 2.667 122.847 120.500 -0.533 0.000 2.532 113 R HA 0.538 4.878 4.340 -0.000 0.000 0.295 113 R C -1.195 174.564 176.300 -0.900 0.000 0.968 113 R CA -0.176 55.638 56.100 -0.478 0.000 0.916 113 R CB 0.783 30.954 30.300 -0.215 0.000 1.124 113 R HN 0.427 nan 8.270 nan 0.000 0.463 114 F N -0.094 119.560 119.950 -0.493 0.000 2.754 114 F HA 0.489 5.016 4.527 -0.000 0.000 0.320 114 F C -0.476 175.041 175.800 -0.473 0.000 1.156 114 F CA -0.665 56.995 58.000 -0.567 0.000 0.950 114 F CB 2.281 40.576 39.000 -1.176 0.000 1.388 114 F HN 0.614 nan 8.300 nan 0.000 0.485 115 S N 0.520 116.239 115.700 0.031 0.000 2.550 115 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 115 S C -1.535 173.150 174.600 0.142 0.000 1.145 115 S CA -0.774 57.342 58.200 -0.140 0.000 0.852 115 S CB 2.276 65.253 63.200 -0.371 0.000 1.119 115 S HN 0.853 nan 8.310 nan 0.000 0.465 116 F N -0.834 119.200 119.950 0.140 0.000 2.662 116 F HA 0.849 5.376 4.527 -0.000 0.000 0.312 116 F C -1.751 174.129 175.800 0.134 0.000 1.113 116 F CA -1.690 56.415 58.000 0.176 0.000 0.951 116 F CB 0.811 39.928 39.000 0.195 0.000 1.344 116 F HN 0.582 nan 8.300 nan 0.000 0.462 117 I N 2.137 122.976 120.570 0.447 0.000 2.418 117 I HA 0.342 4.511 4.170 -0.000 0.000 0.287 117 I C -0.103 176.271 176.117 0.428 0.000 1.008 117 I CA -0.936 60.570 61.300 0.343 0.000 1.104 117 I CB 2.307 40.418 38.000 0.184 0.000 1.264 117 I HN 0.852 nan 8.210 nan 0.000 0.438 118 T N 4.571 119.404 114.554 0.465 0.000 2.937 118 T HA 0.212 4.562 4.350 -0.000 0.000 0.316 118 T C -2.196 172.687 174.700 0.306 0.000 1.079 118 T CA -0.928 61.376 62.100 0.339 0.000 1.131 118 T CB 0.542 69.597 68.868 0.311 0.000 1.000 118 T HN 0.362 nan 8.240 nan 0.000 0.549 119 P HA 0.392 nan 4.420 nan 0.000 0.282 119 P C -2.704 174.816 177.300 0.365 0.000 1.287 119 P CA -2.057 61.238 63.100 0.326 0.000 0.792 119 P CB -0.015 31.794 31.700 0.180 0.000 1.163 120 P HA 0.104 nan 4.420 nan 0.000 0.274 120 P C -0.198 177.108 177.300 0.009 0.000 1.246 120 P CA -0.062 63.137 63.100 0.164 0.000 0.795 120 P CB 0.398 32.175 31.700 0.128 0.000 1.006 121 Q N 0.512 120.056 119.800 -0.426 0.000 2.364 121 Q HA 0.078 4.418 4.340 -0.000 0.000 0.267 121 Q C -0.374 175.441 176.000 -0.308 0.000 0.999 121 Q CA 0.050 55.294 55.803 -0.931 0.000 0.886 121 Q CB -0.032 28.160 28.738 -0.910 0.000 1.243 121 Q HN 0.367 nan 8.270 nan 0.000 0.415 122 T N 2.785 117.232 114.554 -0.178 0.000 2.891 122 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 122 T C 0.098 174.782 174.700 -0.028 0.000 1.025 122 T CA 0.576 62.660 62.100 -0.028 0.000 1.149 122 T CB 0.203 69.085 68.868 0.023 0.000 1.007 122 T HN 0.735 nan 8.240 nan 0.000 0.528 123 G N 1.363 110.176 108.800 0.022 0.000 2.698 123 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 123 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 123 G C 0.142 175.064 174.900 0.037 0.000 1.437 123 G CA -0.813 44.297 45.100 0.017 0.000 0.852 123 G HN 0.540 nan 8.290 nan 0.000 0.499 124 L N 0.039 121.254 121.223 -0.013 0.000 2.017 124 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 124 L C 1.439 178.260 176.870 -0.081 0.000 1.073 124 L CA 1.943 56.728 54.840 -0.091 0.000 0.745 124 L CB -0.096 41.849 42.059 -0.191 0.000 0.894 124 L HN 0.591 nan 8.230 nan 0.000 0.432 125 D N -0.931 119.445 120.400 -0.041 0.000 2.559 125 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 125 D C -0.175 176.175 176.300 0.083 0.000 1.226 125 D CA 0.017 54.026 54.000 0.016 0.000 0.830 125 D CB 0.714 41.499 40.800 -0.025 0.000 1.028 125 D HN 0.036 nan 8.370 nan 0.000 0.492 126 V N 4.438 124.416 119.914 0.108 0.000 2.415 126 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 126 V C -1.696 174.517 176.094 0.199 0.000 1.042 126 V CA -0.987 61.391 62.300 0.129 0.000 1.000 126 V CB 0.689 32.576 31.823 0.108 0.000 1.015 126 V HN 0.043 nan 8.190 nan 0.000 0.478 127 P HA 0.360 nan 4.420 nan 0.000 0.276 127 P C -1.271 176.171 177.300 0.237 0.000 1.252 127 P CA -0.230 62.983 63.100 0.188 0.000 0.802 127 P CB 1.327 33.099 31.700 0.121 0.000 1.035 128 Y N -1.187 119.110 120.300 -0.004 0.000 2.638 128 Y HA 0.361 4.911 4.550 -0.000 0.000 0.334 128 Y C -1.219 174.562 175.900 -0.198 0.000 1.182 128 Y CA -0.328 57.691 58.100 -0.135 0.000 1.102 128 Y CB 1.589 39.939 38.460 -0.183 0.000 1.343 128 Y HN 0.535 nan 8.280 nan 0.000 0.463 129 T N 3.653 117.875 114.554 -0.554 0.000 2.881 129 T HA 0.691 5.041 4.350 -0.000 0.000 0.291 129 T C -1.586 172.923 174.700 -0.319 0.000 0.990 129 T CA -0.254 61.682 62.100 -0.273 0.000 0.976 129 T CB -0.013 68.746 68.868 -0.181 0.000 0.970 129 T HN 0.321 nan 8.240 nan 0.000 0.438 130 F N 2.451 122.484 119.950 0.139 0.000 2.422 130 F HA 0.692 5.219 4.527 -0.000 0.000 0.333 130 F C 1.206 177.034 175.800 0.046 0.000 1.095 130 F CA -0.509 57.556 58.000 0.108 0.000 1.038 130 F CB 1.745 40.796 39.000 0.084 0.000 1.156 130 F HN 0.823 nan 8.300 nan 0.000 0.483 131 G N 2.155 111.043 108.800 0.148 0.000 2.389 131 G HA2 0.642 4.602 3.960 -0.000 0.000 0.328 131 G HA3 0.642 4.602 3.960 -0.000 0.000 0.328 131 G C -1.631 173.131 174.900 -0.229 0.000 1.133 131 G CA -0.584 44.504 45.100 -0.021 0.000 0.891 131 G HN 0.469 nan 8.290 nan 0.000 0.485 132 L N 1.607 122.714 121.223 -0.193 0.000 2.325 132 L HA 0.567 4.906 4.340 -0.000 0.000 0.281 132 L C -0.223 176.509 176.870 -0.229 0.000 1.004 132 L CA -0.238 54.436 54.840 -0.277 0.000 0.823 132 L CB 1.684 43.582 42.059 -0.269 0.000 1.236 132 L HN 0.343 nan 8.230 nan 0.000 0.415 133 I N 2.109 122.458 120.570 -0.367 0.000 2.619 133 I HA 0.802 4.972 4.170 -0.000 0.000 0.292 133 I C -0.017 175.780 176.117 -0.534 0.000 1.100 133 I CA -0.631 60.464 61.300 -0.342 0.000 1.043 133 I CB 2.360 40.099 38.000 -0.435 0.000 1.239 133 I HN 0.633 nan 8.210 nan 0.000 0.420 134 G N 1.819 110.408 108.800 -0.352 0.000 2.746 134 G HA2 0.510 4.470 3.960 -0.000 0.000 0.297 134 G HA3 0.510 4.470 3.960 -0.000 0.000 0.297 134 G C -0.967 173.893 174.900 -0.068 0.000 1.426 134 G CA -0.339 44.509 45.100 -0.420 0.000 0.989 134 G HN 0.740 nan 8.290 nan 0.000 0.520 135 D N -0.419 120.047 120.400 0.109 0.000 2.835 135 D HA -0.179 4.461 4.640 -0.000 0.000 0.230 135 D C 1.566 178.086 176.300 0.367 0.000 1.130 135 D CA 0.667 54.899 54.000 0.386 0.000 0.738 135 D CB -0.529 40.485 40.800 0.356 0.000 1.090 135 D HN 0.368 nan 8.370 nan 0.000 0.433 136 L N 0.213 121.767 121.223 0.551 0.000 1.955 136 L HA 0.086 4.426 4.340 -0.000 0.000 0.213 136 L C 1.807 178.986 176.870 0.515 0.000 1.072 136 L CA 2.915 58.122 54.840 0.611 0.000 0.755 136 L CB -0.944 41.734 42.059 1.033 0.000 0.888 136 L HN 0.556 nan 8.230 nan 0.000 0.432 137 G N -0.936 108.232 108.800 0.614 0.000 2.645 137 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.246 137 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.246 137 G C -0.097 175.158 174.900 0.592 0.000 1.322 137 G CA 0.310 45.645 45.100 0.391 0.000 0.898 137 G HN 0.855 nan 8.290 nan 0.000 0.573 138 Q N -1.276 118.711 119.800 0.312 0.000 2.227 138 Q HA 0.541 4.880 4.340 -0.000 0.000 0.332 138 Q C 0.420 176.375 176.000 -0.074 0.000 0.878 138 Q CA 0.246 56.174 55.803 0.209 0.000 1.120 138 Q CB 0.420 29.406 28.738 0.414 0.000 1.315 138 Q HN 1.269 nan 8.270 nan 0.000 0.414 139 S N -0.908 114.721 115.700 -0.118 0.000 2.681 139 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 139 S C 0.540 174.962 174.600 -0.297 0.000 1.209 139 S CA -0.610 57.462 58.200 -0.213 0.000 0.988 139 S CB 0.234 63.351 63.200 -0.138 0.000 1.006 139 S HN 0.267 nan 8.310 nan 0.000 0.558 140 F N 0.893 120.754 119.950 -0.148 0.000 2.216 140 F HA -0.052 4.474 4.527 -0.000 0.000 0.300 140 F C 2.355 178.048 175.800 -0.179 0.000 1.085 140 F CA 1.400 59.302 58.000 -0.164 0.000 1.326 140 F CB -0.611 38.316 39.000 -0.121 0.000 1.027 140 F HN 0.556 nan 8.300 nan 0.000 0.497 141 D N -0.056 120.308 120.400 -0.061 0.000 2.104 141 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 141 D C 2.326 178.504 176.300 -0.202 0.000 0.994 141 D CA 1.849 55.683 54.000 -0.277 0.000 0.830 141 D CB -0.387 39.973 40.800 -0.734 0.000 0.959 141 D HN 0.223 nan 8.370 nan 0.000 0.452 142 S N 1.126 116.746 115.700 -0.134 0.000 2.374 142 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 142 S C 1.713 176.444 174.600 0.218 0.000 1.037 142 S CA 1.210 59.459 58.200 0.082 0.000 1.024 142 S CB -0.412 62.915 63.200 0.212 0.000 0.861 142 S HN 0.242 nan 8.310 nan 0.000 0.456 143 N N 1.369 120.128 118.700 0.099 0.000 2.069 143 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 143 N C 1.610 177.212 175.510 0.152 0.000 1.031 143 N CA 2.131 55.281 53.050 0.167 0.000 0.852 143 N CB -0.880 37.607 38.487 0.001 0.000 1.018 143 N HN 0.393 nan 8.380 nan 0.000 0.423 144 T N -0.539 114.045 114.554 0.050 0.000 2.684 144 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 144 T C 1.765 176.439 174.700 -0.043 0.000 1.036 144 T CA 2.045 64.136 62.100 -0.015 0.000 1.148 144 T CB -0.902 67.902 68.868 -0.106 0.000 0.863 144 T HN 0.357 nan 8.240 nan 0.000 0.436 145 T N 2.729 117.267 114.554 -0.027 0.000 2.622 145 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 145 T C 1.891 176.648 174.700 0.095 0.000 1.047 145 T CA 1.041 63.162 62.100 0.035 0.000 1.159 145 T CB -0.680 68.242 68.868 0.091 0.000 0.863 145 T HN 0.090 nan 8.240 nan 0.000 0.422 146 L N 1.911 123.228 121.223 0.157 0.000 2.051 146 L HA -0.169 4.171 4.340 -0.000 0.000 0.214 146 L C 2.459 179.431 176.870 0.170 0.000 1.076 146 L CA 2.049 56.999 54.840 0.183 0.000 0.758 146 L CB -1.043 41.142 42.059 0.210 0.000 0.890 146 L HN 0.335 nan 8.230 nan 0.000 0.433 147 S N -2.555 113.243 115.700 0.164 0.000 2.387 147 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 147 S C 1.921 176.623 174.600 0.170 0.000 1.026 147 S CA 0.850 59.139 58.200 0.149 0.000 0.972 147 S CB -0.867 62.423 63.200 0.151 0.000 0.814 147 S HN 0.616 nan 8.310 nan 0.000 0.477 148 H N -0.497 118.593 119.070 0.034 0.000 2.353 148 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 148 H C 2.123 177.429 175.328 -0.036 0.000 1.090 148 H CA 1.734 57.814 56.048 0.054 0.000 1.327 148 H CB -0.172 29.694 29.762 0.173 0.000 1.383 148 H HN 0.518 nan 8.280 nan 0.000 0.508 149 Y N 1.962 122.073 120.300 -0.315 0.000 2.242 149 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 149 Y C 2.080 177.870 175.900 -0.184 0.000 1.137 149 Y CA 1.216 58.964 58.100 -0.587 0.000 1.181 149 Y CB -0.143 37.896 38.460 -0.701 0.000 0.989 149 Y HN 0.133 nan 8.280 nan 0.000 0.527 150 E N -0.092 119.994 120.200 -0.191 0.000 2.265 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 150 E C 1.607 178.077 176.600 -0.216 0.000 0.996 150 E CA 1.290 57.565 56.400 -0.210 0.000 0.832 150 E CB -0.099 29.586 29.700 -0.025 0.000 0.756 150 E HN 0.542 nan 8.360 nan 0.000 0.491 151 L N -0.454 120.670 121.223 -0.165 0.000 2.701 151 L HA 0.149 4.489 4.340 -0.000 0.000 0.238 151 L C 0.765 177.550 176.870 -0.141 0.000 1.106 151 L CA -0.338 54.421 54.840 -0.135 0.000 0.898 151 L CB 0.511 42.514 42.059 -0.092 0.000 1.188 151 L HN -0.213 nan 8.230 nan 0.000 0.508 152 S N 2.621 118.238 115.700 -0.138 0.000 2.784 152 S HA -0.026 4.444 4.470 -0.000 0.000 0.322 152 S C -1.091 173.438 174.600 -0.118 0.000 1.234 152 S CA -0.736 57.413 58.200 -0.086 0.000 1.064 152 S CB 0.566 63.769 63.200 0.005 0.000 0.787 152 S HN 0.127 nan 8.310 nan 0.000 0.506 153 P HA -0.178 nan 4.420 nan 0.000 0.216 153 P C 0.006 177.255 177.300 -0.085 0.000 1.157 153 P CA 1.288 64.337 63.100 -0.085 0.000 0.880 153 P CB -0.122 31.537 31.700 -0.068 0.000 0.791 154 K N 1.877 122.231 120.400 -0.076 0.000 2.378 154 K HA 0.163 4.483 4.320 -0.000 0.000 0.288 154 K C -0.145 176.389 176.600 -0.111 0.000 1.057 154 K CA -0.224 56.017 56.287 -0.076 0.000 0.971 154 K CB 0.033 32.499 32.500 -0.056 0.000 0.975 154 K HN 0.057 nan 8.250 nan 0.000 0.475 155 K N 1.392 121.710 120.400 -0.137 0.000 2.227 155 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 155 K C 0.411 176.890 176.600 -0.201 0.000 1.041 155 K CA -0.633 55.537 56.287 -0.195 0.000 0.905 155 K CB 1.008 33.398 32.500 -0.184 0.000 1.068 155 K HN 0.642 nan 8.250 nan 0.000 0.470 156 G N 1.647 110.306 108.800 -0.236 0.000 2.544 156 G HA2 0.078 4.037 3.960 -0.000 0.000 0.242 156 G HA3 0.078 4.037 3.960 -0.000 0.000 0.242 156 G C -0.325 174.521 174.900 -0.089 0.000 1.247 156 G CA -0.562 44.504 45.100 -0.057 0.000 0.840 156 G HN 0.767 nan 8.290 nan 0.000 0.578 157 Q N -0.820 118.882 119.800 -0.164 0.000 2.245 157 Q HA 0.186 4.526 4.340 -0.000 0.000 0.236 157 Q C -0.179 175.848 176.000 0.045 0.000 0.842 157 Q CA 0.387 56.075 55.803 -0.192 0.000 0.945 157 Q CB 1.290 29.611 28.738 -0.695 0.000 1.122 157 Q HN 0.496 nan 8.270 nan 0.000 0.506 158 T N 0.185 114.805 114.554 0.110 0.000 3.047 158 T HA 0.298 4.648 4.350 -0.000 0.000 0.340 158 T C -1.288 173.489 174.700 0.128 0.000 1.421 158 T CA -0.500 61.734 62.100 0.223 0.000 1.090 158 T CB 2.338 71.443 68.868 0.394 0.000 1.292 158 T HN -0.194 nan 8.240 nan 0.000 0.480 159 V N 3.846 123.694 119.914 -0.110 0.000 2.398 159 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 159 V C -0.151 175.769 176.094 -0.290 0.000 1.026 159 V CA -0.821 61.196 62.300 -0.472 0.000 0.868 159 V CB 1.291 32.305 31.823 -1.348 0.000 0.982 159 V HN 0.679 nan 8.190 nan 0.000 0.443 160 L N 5.300 126.385 121.223 -0.230 0.000 2.260 160 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 160 L C -0.626 176.137 176.870 -0.179 0.000 1.057 160 L CA -0.119 54.619 54.840 -0.169 0.000 0.811 160 L CB 0.685 42.585 42.059 -0.265 0.000 1.184 160 L HN 0.541 nan 8.230 nan 0.000 0.429 161 F N 3.588 123.458 119.950 -0.133 0.000 2.361 161 F HA 0.242 4.769 4.527 -0.000 0.000 0.364 161 F C 0.635 176.532 175.800 0.161 0.000 1.120 161 F CA -0.273 57.741 58.000 0.022 0.000 1.102 161 F CB 1.472 40.578 39.000 0.177 0.000 1.183 161 F HN 0.113 nan 8.300 nan 0.000 0.476 162 V N 6.184 126.011 119.914 -0.144 0.000 3.602 162 V HA 0.328 4.448 4.120 -0.000 0.000 0.289 162 V C 0.716 177.017 176.094 0.346 0.000 1.265 162 V CA 1.143 63.501 62.300 0.097 0.000 1.202 162 V CB -1.025 30.804 31.823 0.010 0.000 1.012 162 V HN 1.101 nan 8.190 nan 0.000 0.431 163 G N 0.080 109.221 108.800 0.569 0.000 2.570 163 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 163 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 163 G C -0.714 174.505 174.900 0.532 0.000 1.257 163 G CA -0.549 44.871 45.100 0.533 0.000 0.846 163 G HN 0.345 nan 8.290 nan 0.000 0.627 164 D N -1.112 119.363 120.400 0.125 0.000 4.353 164 D HA -0.110 4.530 4.640 -0.000 0.000 0.242 164 D C 1.168 177.572 176.300 0.173 0.000 1.063 164 D CA 1.191 55.196 54.000 0.007 0.000 1.224 164 D CB -0.786 40.117 40.800 0.171 0.000 0.831 164 D HN 0.631 nan 8.370 nan 0.000 0.405 165 L N 1.265 122.333 121.223 -0.258 0.000 2.145 165 L HA 0.072 4.412 4.340 -0.000 0.000 0.201 165 L C 2.343 178.483 176.870 -1.218 0.000 1.075 165 L CA 2.001 56.420 54.840 -0.702 0.000 0.773 165 L CB -0.330 41.009 42.059 -1.201 0.000 0.936 165 L HN 0.544 nan 8.230 nan 0.000 0.451 166 S N -4.574 110.407 115.700 -1.199 0.000 2.684 166 S HA 0.106 4.575 4.470 -0.000 0.000 0.268 166 S C 0.312 174.690 174.600 -0.371 0.000 1.075 166 S CA -0.252 57.313 58.200 -1.057 0.000 1.184 166 S CB -0.074 62.188 63.200 -1.564 0.000 1.129 166 S HN 0.197 nan 8.310 nan 0.000 0.630 167 Y N 0.673 120.627 120.300 -0.578 0.000 4.079 167 Y HA -0.334 4.216 4.550 -0.000 0.000 0.223 167 Y C 1.725 177.496 175.900 -0.216 0.000 1.155 167 Y CA 0.057 57.938 58.100 -0.366 0.000 1.805 167 Y CB -2.146 36.159 38.460 -0.259 0.000 1.571 167 Y HN 0.542 nan 8.280 nan 0.000 0.654 168 A N 0.517 123.117 122.820 -0.366 0.000 2.019 168 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 168 A C 1.994 179.552 177.584 -0.043 0.000 1.164 168 A CA 1.656 53.543 52.037 -0.249 0.000 0.644 168 A CB -0.402 18.216 19.000 -0.636 0.000 0.805 168 A HN 0.604 nan 8.150 nan 0.000 0.449 169 D N -0.304 119.993 120.400 -0.171 0.000 2.392 169 D HA -0.133 4.507 4.640 -0.000 0.000 0.228 169 D C 1.505 177.625 176.300 -0.300 0.000 1.003 169 D CA 0.522 54.270 54.000 -0.420 0.000 0.917 169 D CB -0.450 40.024 40.800 -0.543 0.000 0.890 169 D HN 0.562 nan 8.370 nan 0.000 0.532 170 R N -0.951 119.491 120.500 -0.096 0.000 2.173 170 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 170 R C 0.328 176.476 176.300 -0.253 0.000 1.035 170 R CA 0.053 56.035 56.100 -0.197 0.000 1.004 170 R CB -0.099 30.023 30.300 -0.296 0.000 0.917 170 R HN 0.183 nan 8.270 nan 0.000 0.462 171 Y N 2.218 122.447 120.300 -0.118 0.000 2.330 171 Y HA 0.103 4.653 4.550 -0.000 0.000 0.341 171 Y C -1.725 174.161 175.900 -0.024 0.000 1.278 171 Y CA -2.401 55.661 58.100 -0.063 0.000 1.453 171 Y CB -0.104 38.322 38.460 -0.056 0.000 1.342 171 Y HN -0.047 nan 8.280 nan 0.000 0.590 172 P HA 0.042 nan 4.420 nan 0.000 0.276 172 P C -0.962 176.450 177.300 0.186 0.000 1.235 172 P CA 0.007 63.183 63.100 0.127 0.000 0.772 172 P CB 0.459 32.217 31.700 0.096 0.000 0.871 173 N N 1.687 120.504 118.700 0.195 0.000 2.741 173 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 173 N C -0.126 175.628 175.510 0.406 0.000 1.115 173 N CA 0.415 53.586 53.050 0.203 0.000 0.724 173 N CB -2.016 36.562 38.487 0.152 0.000 1.090 173 N HN 0.712 nan 8.380 nan 0.000 0.558 174 H N -2.065 117.069 119.070 0.107 0.000 2.822 174 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 174 H C 0.040 175.348 175.328 -0.033 0.000 1.151 174 H CA 0.578 56.634 56.048 0.013 0.000 1.151 174 H CB -1.062 28.604 29.762 -0.161 0.000 1.343 174 H HN 0.459 nan 8.280 nan 0.000 0.382 175 D N 1.405 121.903 120.400 0.163 0.000 8.055 175 D HA -0.173 4.467 4.640 -0.000 0.000 0.185 175 D C 0.911 177.138 176.300 -0.122 0.000 1.453 175 D CA 0.747 54.778 54.000 0.051 0.000 0.911 175 D CB -0.734 40.085 40.800 0.032 0.000 1.701 175 D HN 0.593 nan 8.370 nan 0.000 0.977 176 N N 1.446 119.990 118.700 -0.260 0.000 2.580 176 N HA -0.158 4.581 4.740 -0.000 0.000 0.193 176 N C 1.665 176.955 175.510 -0.367 0.000 1.075 176 N CA 0.263 53.026 53.050 -0.478 0.000 0.921 176 N CB 0.346 38.097 38.487 -1.227 0.000 0.950 176 N HN 0.275 nan 8.380 nan 0.000 0.449 177 V N 1.157 120.947 119.914 -0.208 0.000 2.343 177 V HA -0.189 3.930 4.120 -0.000 0.000 0.247 177 V C 2.224 178.219 176.094 -0.166 0.000 1.051 177 V CA 1.390 63.644 62.300 -0.078 0.000 1.036 177 V CB -0.336 31.447 31.823 -0.067 0.000 0.654 177 V HN 0.285 nan 8.190 nan 0.000 0.451 178 R N -1.334 118.975 120.500 -0.317 0.000 2.249 178 R HA -0.184 4.156 4.340 -0.000 0.000 0.230 178 R C 1.906 178.065 176.300 -0.235 0.000 1.121 178 R CA 1.195 57.035 56.100 -0.433 0.000 0.997 178 R CB -0.786 29.064 30.300 -0.749 0.000 0.867 178 R HN 0.662 nan 8.270 nan 0.000 0.465 179 W N 0.577 121.781 121.300 -0.160 0.000 2.494 179 W HA -0.047 4.613 4.660 -0.000 0.000 0.286 179 W C 1.719 178.267 176.519 0.049 0.000 1.218 179 W CA 0.336 57.661 57.345 -0.034 0.000 1.313 179 W CB 0.165 29.579 29.460 -0.077 0.000 1.105 179 W HN 0.059 nan 8.180 nan 0.000 0.561 180 D N -0.506 120.029 120.400 0.225 0.000 2.117 180 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 180 D C 2.161 178.508 176.300 0.079 0.000 0.982 180 D CA 2.309 56.400 54.000 0.151 0.000 0.828 180 D CB -0.886 39.975 40.800 0.101 0.000 0.967 180 D HN 0.212 nan 8.370 nan 0.000 0.464 181 T N -1.518 112.976 114.554 -0.100 0.000 2.708 181 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 181 T C 1.937 176.647 174.700 0.016 0.000 1.037 181 T CA 0.943 62.827 62.100 -0.360 0.000 1.146 181 T CB -1.009 67.142 68.868 -1.196 0.000 0.865 181 T HN 0.223 nan 8.240 nan 0.000 0.435 182 W N 2.484 123.770 121.300 -0.025 0.000 2.342 182 W HA 0.046 4.706 4.660 -0.000 0.000 0.297 182 W C 2.564 179.235 176.519 0.253 0.000 1.213 182 W CA 1.465 58.954 57.345 0.240 0.000 1.251 182 W CB -0.746 28.776 29.460 0.104 0.000 1.136 182 W HN 0.380 nan 8.180 nan 0.000 0.526 183 G N -0.140 108.897 108.800 0.395 0.000 2.422 183 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 183 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 183 G C 1.614 176.551 174.900 0.062 0.000 1.146 183 G CA 0.914 46.135 45.100 0.201 0.000 0.769 183 G HN 0.251 nan 8.290 nan 0.000 0.547 184 R N -0.972 119.619 120.500 0.152 0.000 2.073 184 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 184 R C 2.270 178.699 176.300 0.216 0.000 1.120 184 R CA 0.962 57.170 56.100 0.180 0.000 0.967 184 R CB -0.498 29.937 30.300 0.225 0.000 0.862 184 R HN 0.390 nan 8.270 nan 0.000 0.436 185 F N 2.077 122.094 119.950 0.111 0.000 2.043 185 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 185 F C 2.220 177.939 175.800 -0.134 0.000 1.121 185 F CA 2.241 60.263 58.000 0.037 0.000 1.199 185 F CB -1.130 37.929 39.000 0.100 0.000 0.968 185 F HN 0.001 nan 8.300 nan 0.000 0.478 186 T N -2.156 111.947 114.554 -0.752 0.000 3.118 186 T HA -0.069 4.281 4.350 -0.000 0.000 0.260 186 T C 1.767 176.187 174.700 -0.466 0.000 1.139 186 T CA 0.869 62.400 62.100 -0.948 0.000 1.085 186 T CB -0.704 67.302 68.868 -1.437 0.000 0.934 186 T HN 0.595 nan 8.240 nan 0.000 0.518 187 E N 2.184 122.253 120.200 -0.219 0.000 2.114 187 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 187 E C 2.443 179.075 176.600 0.054 0.000 1.008 187 E CA 1.565 57.923 56.400 -0.070 0.000 0.810 187 E CB -0.202 29.523 29.700 0.043 0.000 0.739 187 E HN 0.771 nan 8.360 nan 0.000 0.456 188 R N 0.040 120.615 120.500 0.126 0.000 2.211 188 R HA -0.124 4.215 4.340 -0.000 0.000 0.240 188 R C 2.226 178.740 176.300 0.356 0.000 1.144 188 R CA 1.726 57.998 56.100 0.287 0.000 0.992 188 R CB -0.337 30.076 30.300 0.187 0.000 0.869 188 R HN 0.012 nan 8.270 nan 0.000 0.462 189 S N 0.316 116.154 115.700 0.229 0.000 2.541 189 S HA 0.007 4.477 4.470 -0.000 0.000 0.219 189 S C 1.957 176.763 174.600 0.343 0.000 1.025 189 S CA 0.429 58.855 58.200 0.375 0.000 0.917 189 S CB -0.036 63.481 63.200 0.529 0.000 0.859 189 S HN 0.227 nan 8.310 nan 0.000 0.584 190 V N 2.263 122.143 119.914 -0.057 0.000 2.688 190 V HA 0.032 4.152 4.120 -0.000 0.000 0.256 190 V C 2.558 178.627 176.094 -0.042 0.000 1.084 190 V CA 1.582 63.764 62.300 -0.197 0.000 1.103 190 V CB -1.728 29.800 31.823 -0.492 0.000 0.688 190 V HN 0.545 nan 8.190 nan 0.000 0.480 191 A N -1.237 121.495 122.820 -0.147 0.000 2.168 191 A HA 0.021 4.340 4.320 -0.000 0.000 0.215 191 A C 1.848 179.183 177.584 -0.415 0.000 1.152 191 A CA 1.185 52.937 52.037 -0.476 0.000 0.716 191 A CB -0.499 17.909 19.000 -0.987 0.000 0.794 191 A HN 0.669 nan 8.150 nan 0.000 0.465 192 Y N -0.779 119.632 120.300 0.185 0.000 2.467 192 Y HA 0.224 4.774 4.550 -0.000 0.000 0.259 192 Y C 0.773 176.837 175.900 0.273 0.000 1.084 192 Y CA 0.109 58.363 58.100 0.256 0.000 1.275 192 Y CB 0.461 39.047 38.460 0.210 0.000 1.208 192 Y HN 0.512 nan 8.280 nan 0.000 0.511 193 Q N 0.675 120.720 119.800 0.408 0.000 2.315 193 Q HA 0.464 4.804 4.340 -0.000 0.000 0.273 193 Q C -3.259 172.966 176.000 0.376 0.000 1.053 193 Q CA -2.488 53.536 55.803 0.367 0.000 0.817 193 Q CB 3.022 31.977 28.738 0.363 0.000 1.326 193 Q HN -0.194 nan 8.270 nan 0.000 0.423 194 P HA 0.022 nan 4.420 nan 0.000 0.269 194 P C -1.222 176.305 177.300 0.378 0.000 1.209 194 P CA 0.140 63.388 63.100 0.247 0.000 0.776 194 P CB 0.387 32.170 31.700 0.138 0.000 0.876 195 W N 2.035 123.223 121.300 -0.186 0.000 2.656 195 W HA 0.331 4.991 4.660 -0.000 0.000 0.327 195 W C -0.375 175.757 176.519 -0.645 0.000 1.041 195 W CA -0.578 56.494 57.345 -0.455 0.000 1.229 195 W CB 1.015 29.977 29.460 -0.830 0.000 1.397 195 W HN 0.122 nan 8.180 nan 0.000 0.479 196 I N 2.937 123.413 120.570 -0.155 0.000 2.371 196 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 196 I C -0.252 175.909 176.117 0.073 0.000 1.028 196 I CA -1.436 59.868 61.300 0.007 0.000 1.345 196 I CB -0.319 37.747 38.000 0.111 0.000 1.407 196 I HN 0.378 nan 8.210 nan 0.000 0.501 197 W N 5.306 126.905 121.300 0.498 0.000 2.365 197 W HA 0.459 5.119 4.660 -0.000 0.000 0.316 197 W C 0.162 176.986 176.519 0.508 0.000 1.164 197 W CA -0.425 57.221 57.345 0.503 0.000 1.204 197 W CB 1.208 30.958 29.460 0.484 0.000 1.213 197 W HN 0.338 nan 8.180 nan 0.000 0.539 198 T N 2.435 117.428 114.554 0.732 0.000 2.841 198 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 198 T C -0.266 174.614 174.700 0.301 0.000 0.991 198 T CA -0.680 61.707 62.100 0.479 0.000 0.966 198 T CB 1.279 70.376 68.868 0.382 0.000 0.962 198 T HN 0.499 nan 8.240 nan 0.000 0.438 199 A N 2.757 125.676 122.820 0.165 0.000 2.451 199 A HA 0.627 4.947 4.320 -0.000 0.000 0.266 199 A C 0.883 178.444 177.584 -0.038 0.000 1.119 199 A CA -0.207 51.745 52.037 -0.142 0.000 0.786 199 A CB -0.212 18.616 19.000 -0.285 0.000 1.061 199 A HN 0.949 nan 8.150 nan 0.000 0.503 200 G N 1.308 109.989 108.800 -0.198 0.000 2.521 200 G HA2 0.384 4.344 3.960 -0.000 0.000 0.323 200 G HA3 0.384 4.344 3.960 -0.000 0.000 0.323 200 G C 0.804 175.506 174.900 -0.330 0.000 1.211 200 G CA -0.061 44.776 45.100 -0.439 0.000 0.979 200 G HN 0.764 nan 8.290 nan 0.000 0.490 201 N N -0.678 117.682 118.700 -0.567 0.000 2.188 201 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 201 N C 1.311 176.522 175.510 -0.498 0.000 1.018 201 N CA 1.278 53.875 53.050 -0.756 0.000 0.858 201 N CB -0.548 37.325 38.487 -1.024 0.000 0.989 201 N HN 0.621 nan 8.380 nan 0.000 0.426 202 H N 0.316 119.153 119.070 -0.390 0.000 2.518 202 H HA 0.017 4.572 4.556 -0.000 0.000 0.289 202 H C 0.948 176.104 175.328 -0.285 0.000 1.051 202 H CA 1.014 56.836 56.048 -0.377 0.000 1.280 202 H CB 0.397 29.788 29.762 -0.619 0.000 1.380 202 H HN 0.350 nan 8.280 nan 0.000 0.566 203 E N 0.345 120.450 120.200 -0.158 0.000 2.216 203 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 203 E C 2.294 178.850 176.600 -0.074 0.000 0.988 203 E CA 0.044 56.427 56.400 -0.029 0.000 0.834 203 E CB -0.072 29.516 29.700 -0.188 0.000 0.772 203 E HN 0.437 nan 8.360 nan 0.000 0.479 204 I N 1.025 121.348 120.570 -0.412 0.000 2.113 204 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 204 I C 0.432 176.341 176.117 -0.348 0.000 1.064 204 I CA 1.294 62.092 61.300 -0.838 0.000 1.320 204 I CB -0.407 37.192 38.000 -0.669 0.000 1.028 204 I HN 0.153 nan 8.210 nan 0.000 0.406 205 E N 0.107 120.250 120.200 -0.095 0.000 2.297 205 E HA -0.278 4.072 4.350 -0.000 0.000 0.228 205 E C -0.274 176.462 176.600 0.227 0.000 1.213 205 E CA -0.005 56.505 56.400 0.184 0.000 0.712 205 E CB -1.674 28.180 29.700 0.256 0.000 1.202 205 E HN 0.347 nan 8.360 nan 0.000 0.376 206 F N 1.024 120.957 119.950 -0.028 0.000 2.439 206 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 206 F C 0.439 176.251 175.800 0.020 0.000 1.161 206 F CA -0.301 57.677 58.000 -0.037 0.000 1.151 206 F CB 0.472 39.413 39.000 -0.098 0.000 1.222 206 F HN 0.078 nan 8.300 nan 0.000 0.558 207 A N 8.524 131.175 122.820 -0.282 0.000 3.165 207 A HA 0.442 4.762 4.320 -0.000 0.000 0.331 207 A C -1.986 175.328 177.584 -0.451 0.000 1.034 207 A CA -1.283 50.563 52.037 -0.317 0.000 0.906 207 A CB -0.240 18.615 19.000 -0.242 0.000 1.054 207 A HN 0.550 nan 8.150 nan 0.000 0.484 208 P HA -0.242 nan 4.420 nan 0.000 0.216 208 P C 1.023 178.151 177.300 -0.285 0.000 1.154 208 P CA 1.826 64.636 63.100 -0.483 0.000 0.865 208 P CB 0.277 31.673 31.700 -0.507 0.000 0.789 209 E N 0.140 120.190 120.200 -0.250 0.000 2.097 209 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 209 E C 1.700 178.167 176.600 -0.222 0.000 1.000 209 E CA 1.234 57.521 56.400 -0.189 0.000 0.804 209 E CB -1.333 28.269 29.700 -0.164 0.000 0.740 209 E HN 0.457 nan 8.360 nan 0.000 0.454 210 I N -2.579 117.797 120.570 -0.325 0.000 3.884 210 I HA 0.286 4.456 4.170 -0.000 0.000 0.330 210 I C -0.346 175.632 176.117 -0.231 0.000 1.451 210 I CA -0.385 60.645 61.300 -0.452 0.000 1.165 210 I CB -0.161 37.275 38.000 -0.941 0.000 1.097 210 I HN -0.109 nan 8.210 nan 0.000 0.404 211 N N 1.914 120.499 118.700 -0.191 0.000 2.714 211 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 211 N C -0.606 174.792 175.510 -0.187 0.000 1.117 211 N CA 1.018 53.982 53.050 -0.142 0.000 0.719 211 N CB -0.702 37.758 38.487 -0.044 0.000 1.081 211 N HN 0.600 nan 8.380 nan 0.000 0.557 212 E N 0.144 120.169 120.200 -0.291 0.000 2.092 212 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 212 E C 1.012 177.494 176.600 -0.196 0.000 0.919 212 E CA -0.142 56.083 56.400 -0.292 0.000 0.760 212 E CB 0.972 30.357 29.700 -0.525 0.000 1.106 212 E HN 0.343 nan 8.360 nan 0.000 0.408 213 T N -0.747 113.770 114.554 -0.062 0.000 3.332 213 T HA 0.180 4.530 4.350 -0.000 0.000 0.304 213 T C 0.254 175.091 174.700 0.228 0.000 0.971 213 T CA -0.471 61.666 62.100 0.061 0.000 0.954 213 T CB 0.256 69.152 68.868 0.048 0.000 1.175 213 T HN 0.215 nan 8.240 nan 0.000 0.519 214 E N 2.837 123.136 120.200 0.165 0.000 2.063 214 E HA 0.352 4.702 4.350 -0.000 0.000 0.265 214 E C -2.695 174.003 176.600 0.163 0.000 0.919 214 E CA -2.489 54.010 56.400 0.165 0.000 0.756 214 E CB 1.102 30.892 29.700 0.150 0.000 1.120 214 E HN 0.174 nan 8.360 nan 0.000 0.414 215 P HA -0.085 nan 4.420 nan 0.000 0.265 215 P C -0.624 176.683 177.300 0.011 0.000 1.187 215 P CA 0.342 63.361 63.100 -0.136 0.000 0.766 215 P CB 0.048 31.600 31.700 -0.247 0.000 0.820 216 F N -0.615 119.381 119.950 0.077 0.000 3.034 216 F HA -0.293 4.234 4.527 -0.000 0.000 0.286 216 F C 1.737 177.649 175.800 0.186 0.000 0.804 216 F CA 1.278 59.363 58.000 0.142 0.000 1.161 216 F CB -2.121 36.951 39.000 0.119 0.000 1.317 216 F HN 0.354 nan 8.300 nan 0.000 0.453 217 K N 1.005 121.560 120.400 0.259 0.000 1.969 217 K HA -0.149 4.171 4.320 -0.000 0.000 0.216 217 K C -0.752 175.857 176.600 0.016 0.000 1.048 217 K CA 2.241 58.651 56.287 0.204 0.000 0.948 217 K CB -0.880 31.774 32.500 0.257 0.000 0.726 217 K HN 0.171 nan 8.250 nan 0.000 0.442 218 P HA -0.152 nan 4.420 nan 0.000 0.216 218 P C 1.097 178.017 177.300 -0.634 0.000 1.150 218 P CA 1.048 63.721 63.100 -0.712 0.000 0.837 218 P CB -0.116 31.156 31.700 -0.713 0.000 0.786 219 F N 1.517 121.191 119.950 -0.460 0.000 2.095 219 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 219 F C 2.218 177.940 175.800 -0.130 0.000 1.104 219 F CA 2.151 59.955 58.000 -0.326 0.000 1.232 219 F CB -1.130 37.897 39.000 0.046 0.000 0.987 219 F HN -0.053 nan 8.300 nan 0.000 0.475 220 S N -0.941 114.635 115.700 -0.208 0.000 2.399 220 S HA -0.257 4.213 4.470 -0.000 0.000 0.231 220 S C 1.977 176.364 174.600 -0.356 0.000 1.022 220 S CA 1.333 59.325 58.200 -0.346 0.000 0.983 220 S CB -1.448 61.648 63.200 -0.174 0.000 0.803 220 S HN 0.529 nan 8.310 nan 0.000 0.480 221 Y N 1.958 122.061 120.300 -0.328 0.000 2.263 221 Y HA 0.142 4.692 4.550 -0.000 0.000 0.292 221 Y C 2.873 178.644 175.900 -0.215 0.000 1.130 221 Y CA 1.150 59.121 58.100 -0.214 0.000 1.179 221 Y CB -0.124 38.145 38.460 -0.317 0.000 0.998 221 Y HN 0.181 nan 8.280 nan 0.000 0.532 222 R N -1.613 118.700 120.500 -0.312 0.000 2.100 222 R HA -0.015 4.325 4.340 -0.000 0.000 0.220 222 R C -0.594 175.229 176.300 -0.796 0.000 1.091 222 R CA 0.714 56.466 56.100 -0.580 0.000 0.986 222 R CB -0.073 29.695 30.300 -0.887 0.000 0.888 222 R HN 0.122 nan 8.270 nan 0.000 0.444 223 Y N 0.372 120.421 120.300 -0.419 0.000 2.334 223 Y HA 0.348 4.898 4.550 -0.000 0.000 0.336 223 Y C -0.072 175.630 175.900 -0.329 0.000 0.960 223 Y CA -0.770 57.061 58.100 -0.448 0.000 1.164 223 Y CB 1.041 38.883 38.460 -1.031 0.000 1.155 223 Y HN -0.036 nan 8.280 nan 0.000 0.478 224 H N 1.745 120.657 119.070 -0.263 0.000 2.573 224 H HA 0.788 5.344 4.556 -0.000 0.000 0.351 224 H C -0.811 174.412 175.328 -0.175 0.000 1.163 224 H CA -1.282 54.543 56.048 -0.370 0.000 1.205 224 H CB 2.347 31.742 29.762 -0.611 0.000 1.605 224 H HN 0.491 nan 8.280 nan 0.000 0.525 225 V N -0.321 119.489 119.914 -0.173 0.000 3.007 225 V HA 0.356 4.476 4.120 -0.000 0.000 0.311 225 V C -2.696 173.194 176.094 -0.339 0.000 1.120 225 V CA -2.438 59.684 62.300 -0.298 0.000 0.980 225 V CB 2.342 33.733 31.823 -0.719 0.000 1.033 225 V HN 0.660 nan 8.190 nan 0.000 0.429 226 P HA 0.138 nan 4.420 nan 0.000 0.226 226 P C 0.296 177.414 177.300 -0.304 0.000 1.783 226 P CA -0.071 62.849 63.100 -0.299 0.000 0.980 226 P CB -0.734 30.861 31.700 -0.174 0.000 1.967 227 Y N 0.930 120.965 120.300 -0.442 0.000 2.293 227 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 227 Y C 1.569 177.347 175.900 -0.204 0.000 1.137 227 Y CA 1.119 59.003 58.100 -0.360 0.000 1.202 227 Y CB -1.434 36.723 38.460 -0.506 0.000 0.990 227 Y HN 0.037 nan 8.280 nan 0.000 0.537 228 E N 1.704 121.448 120.200 -0.760 0.000 2.338 228 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 228 E C 2.110 178.601 176.600 -0.182 0.000 1.007 228 E CA 0.996 57.113 56.400 -0.471 0.000 0.849 228 E CB -0.751 28.603 29.700 -0.577 0.000 0.774 228 E HN 0.599 nan 8.360 nan 0.000 0.506 229 A N 0.978 123.716 122.820 -0.137 0.000 1.902 229 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 229 A C 1.634 179.262 177.584 0.073 0.000 1.181 229 A CA 1.277 53.294 52.037 -0.032 0.000 0.623 229 A CB -0.428 18.557 19.000 -0.025 0.000 0.818 229 A HN 0.273 nan 8.150 nan 0.000 0.443 230 S N -0.819 114.985 115.700 0.174 0.000 2.598 230 S HA 0.381 4.851 4.470 -0.000 0.000 0.267 230 S C 0.109 174.903 174.600 0.324 0.000 1.189 230 S CA -0.378 58.030 58.200 0.347 0.000 1.010 230 S CB 0.161 63.740 63.200 0.632 0.000 1.084 230 S HN 0.331 nan 8.310 nan 0.000 0.541 231 Q N 0.709 120.814 119.800 0.508 0.000 2.241 231 Q HA 0.394 4.734 4.340 -0.000 0.000 0.296 231 Q C -0.112 176.093 176.000 0.342 0.000 0.889 231 Q CA -0.104 55.895 55.803 0.326 0.000 1.089 231 Q CB 0.589 29.474 28.738 0.245 0.000 1.195 231 Q HN 0.505 nan 8.270 nan 0.000 0.451 232 S N 0.034 115.853 115.700 0.198 0.000 2.572 232 S HA 0.117 4.587 4.470 -0.000 0.000 0.279 232 S C 0.923 175.530 174.600 0.011 0.000 1.341 232 S CA 0.130 58.246 58.200 -0.139 0.000 1.043 232 S CB 0.513 63.404 63.200 -0.516 0.000 0.887 232 S HN 0.522 nan 8.310 nan 0.000 0.516 233 T N 0.438 114.934 114.554 -0.096 0.000 3.176 233 T HA 0.406 4.756 4.350 -0.000 0.000 0.263 233 T C 0.129 174.594 174.700 -0.391 0.000 1.021 233 T CA -0.212 61.855 62.100 -0.057 0.000 0.905 233 T CB -0.196 68.693 68.868 0.034 0.000 1.057 233 T HN 0.480 nan 8.240 nan 0.000 0.558 234 S N 1.500 116.620 115.700 -0.967 0.000 2.542 234 S HA 0.427 4.897 4.470 -0.000 0.000 0.276 234 S C -2.661 170.727 174.600 -2.020 0.000 1.148 234 S CA -1.072 56.180 58.200 -1.579 0.000 0.886 234 S CB 2.173 64.410 63.200 -1.604 0.000 1.109 234 S HN -0.085 nan 8.310 nan 0.000 0.458 235 P HA 0.080 nan 4.420 nan 0.000 0.234 235 P C 0.797 177.571 177.300 -0.876 0.000 1.167 235 P CA 0.516 62.692 63.100 -1.541 0.000 0.763 235 P CB -0.227 30.648 31.700 -1.376 0.000 0.835 236 F N -0.565 119.002 119.950 -0.638 0.000 2.802 236 F HA 0.142 4.669 4.527 -0.000 0.000 0.300 236 F C 0.817 176.721 175.800 0.173 0.000 1.168 236 F CA -0.242 57.634 58.000 -0.206 0.000 1.433 236 F CB -0.907 37.969 39.000 -0.206 0.000 1.115 236 F HN 0.085 nan 8.300 nan 0.000 0.582 237 W N -0.358 120.946 121.300 0.007 0.000 3.573 237 W HA 0.537 5.197 4.660 -0.000 0.000 0.306 237 W C -1.471 174.830 176.519 -0.363 0.000 1.227 237 W CA -2.169 55.066 57.345 -0.183 0.000 1.212 237 W CB -0.055 29.246 29.460 -0.265 0.000 1.331 237 W HN 0.013 nan 8.180 nan 0.000 0.524 238 Y N 0.142 120.306 120.300 -0.227 0.000 2.952 238 Y HA 0.817 5.366 4.550 -0.000 0.000 0.346 238 Y C -0.855 175.234 175.900 0.315 0.000 1.388 238 Y CA -1.298 56.701 58.100 -0.168 0.000 1.097 238 Y CB 0.485 38.912 38.460 -0.055 0.000 1.732 238 Y HN 0.918 nan 8.280 nan 0.000 0.431 239 S N 0.830 116.827 115.700 0.494 0.000 2.579 239 S HA 0.888 5.357 4.470 -0.000 0.000 0.272 239 S C -1.316 173.433 174.600 0.248 0.000 1.141 239 S CA -0.384 58.004 58.200 0.313 0.000 0.843 239 S CB 2.131 65.577 63.200 0.410 0.000 1.122 239 S HN 1.418 nan 8.310 nan 0.000 0.468 240 I N -1.899 118.714 120.570 0.072 0.000 2.802 240 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 240 I C -1.455 174.580 176.117 -0.137 0.000 1.176 240 I CA -1.111 60.204 61.300 0.025 0.000 1.025 240 I CB 2.204 40.271 38.000 0.112 0.000 1.243 240 I HN 0.556 nan 8.210 nan 0.000 0.424 241 K N 4.028 124.345 120.400 -0.139 0.000 2.182 241 K HA 0.724 5.043 4.320 -0.000 0.000 0.262 241 K C -0.863 175.730 176.600 -0.012 0.000 0.957 241 K CA -0.832 55.373 56.287 -0.137 0.000 0.842 241 K CB 2.383 34.819 32.500 -0.107 0.000 1.099 241 K HN 0.675 nan 8.250 nan 0.000 0.438 242 R N 1.700 122.212 120.500 0.021 0.000 2.566 242 R HA 0.475 4.815 4.340 -0.000 0.000 0.271 242 R C -0.348 175.931 176.300 -0.035 0.000 1.071 242 R CA 0.349 56.443 56.100 -0.010 0.000 0.915 242 R CB 1.345 31.637 30.300 -0.013 0.000 1.228 242 R HN 0.756 nan 8.270 nan 0.000 0.449 243 A N 2.089 124.839 122.820 -0.117 0.000 5.318 243 A HA -0.378 3.942 4.320 -0.000 0.000 0.329 243 A C 0.948 178.589 177.584 0.094 0.000 1.789 243 A CA 2.151 54.157 52.037 -0.052 0.000 0.711 243 A CB -2.278 16.618 19.000 -0.173 0.000 1.398 243 A HN 1.458 nan 8.150 nan 0.000 0.392 244 S N -0.017 115.809 115.700 0.210 0.000 2.540 244 S HA 0.634 5.103 4.470 -0.000 0.000 0.218 244 S C 0.654 175.477 174.600 0.372 0.000 0.977 244 S CA 1.065 59.437 58.200 0.286 0.000 0.918 244 S CB -0.201 63.229 63.200 0.382 0.000 0.806 244 S HN 2.200 nan 8.310 nan 0.000 0.496 245 A N 1.388 124.421 122.820 0.356 0.000 2.282 245 A HA 0.689 5.009 4.320 -0.000 0.000 0.319 245 A C -0.678 177.031 177.584 0.210 0.000 1.121 245 A CA -0.577 51.663 52.037 0.339 0.000 0.836 245 A CB 0.403 19.550 19.000 0.245 0.000 1.146 245 A HN 0.630 nan 8.150 nan 0.000 0.494 246 H N 0.612 119.748 119.070 0.109 0.000 2.587 246 H HA 0.625 5.180 4.556 -0.000 0.000 0.325 246 H C -1.147 174.182 175.328 0.001 0.000 1.012 246 H CA -0.461 55.620 56.048 0.055 0.000 1.213 246 H CB 0.645 30.433 29.762 0.044 0.000 1.431 246 H HN 0.512 nan 8.280 nan 0.000 0.492 247 I N 7.045 127.630 120.570 0.025 0.000 2.378 247 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 247 I C -0.417 175.743 176.117 0.073 0.000 0.992 247 I CA -0.581 60.725 61.300 0.011 0.000 1.154 247 I CB 1.606 39.551 38.000 -0.092 0.000 1.315 247 I HN 0.503 nan 8.210 nan 0.000 0.448 248 I N 6.646 127.262 120.570 0.077 0.000 2.377 248 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 248 I C -0.554 175.578 176.117 0.024 0.000 0.987 248 I CA -0.846 60.530 61.300 0.128 0.000 1.185 248 I CB 2.025 40.094 38.000 0.116 0.000 1.341 248 I HN 0.193 nan 8.210 nan 0.000 0.455 249 V N 7.359 127.249 119.914 -0.039 0.000 2.448 249 V HA 0.492 4.611 4.120 -0.000 0.000 0.295 249 V C 0.062 176.186 176.094 0.051 0.000 1.025 249 V CA -0.463 61.767 62.300 -0.117 0.000 0.859 249 V CB 1.792 33.311 31.823 -0.506 0.000 0.988 249 V HN 0.511 nan 8.190 nan 0.000 0.431 250 L N 2.583 123.883 121.223 0.127 0.000 2.271 250 L HA 0.708 5.048 4.340 -0.000 0.000 0.265 250 L C 0.097 177.098 176.870 0.219 0.000 1.013 250 L CA -0.583 54.377 54.840 0.201 0.000 0.820 250 L CB 2.100 44.278 42.059 0.197 0.000 1.352 250 L HN 0.598 nan 8.230 nan 0.000 0.443 251 S N -1.067 114.777 115.700 0.240 0.000 2.669 251 S HA 0.252 4.722 4.470 -0.000 0.000 0.315 251 S C 0.558 175.228 174.600 0.118 0.000 1.106 251 S CA -0.615 57.709 58.200 0.206 0.000 1.107 251 S CB 1.256 64.636 63.200 0.300 0.000 0.990 251 S HN 0.593 nan 8.310 nan 0.000 0.471 252 S N 3.741 119.407 115.700 -0.057 0.000 2.419 252 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 252 S C 0.476 174.748 174.600 -0.547 0.000 1.016 252 S CA 1.180 59.164 58.200 -0.361 0.000 0.974 252 S CB -0.303 62.387 63.200 -0.850 0.000 0.786 252 S HN 0.887 nan 8.310 nan 0.000 0.492 253 Y N 0.893 121.255 120.300 0.103 0.000 2.555 253 Y HA 0.468 5.018 4.550 -0.000 0.000 0.259 253 Y C 1.232 177.173 175.900 0.068 0.000 1.179 253 Y CA -0.527 57.605 58.100 0.054 0.000 1.230 253 Y CB -0.059 38.429 38.460 0.046 0.000 1.146 253 Y HN 0.059 nan 8.280 nan 0.000 0.526 254 S N -0.090 115.686 115.700 0.128 0.000 2.677 254 S HA 0.824 5.294 4.470 -0.000 0.000 0.290 254 S C -0.075 174.467 174.600 -0.097 0.000 1.124 254 S CA -0.491 57.790 58.200 0.136 0.000 1.017 254 S CB 0.651 64.034 63.200 0.304 0.000 1.215 254 S HN 0.198 nan 8.310 nan 0.000 0.524 255 A N 0.283 123.029 122.820 -0.123 0.000 2.324 255 A HA 0.653 4.973 4.320 -0.000 0.000 0.330 255 A C -0.932 176.485 177.584 -0.278 0.000 1.165 255 A CA -0.455 51.380 52.037 -0.336 0.000 0.813 255 A CB 0.173 19.059 19.000 -0.190 0.000 1.197 255 A HN 0.896 nan 8.150 nan 0.000 0.484 256 Y N 0.699 120.957 120.300 -0.070 0.000 2.641 256 Y HA 0.479 5.029 4.550 -0.000 0.000 0.248 256 Y C 1.032 176.929 175.900 -0.005 0.000 1.170 256 Y CA -1.026 57.067 58.100 -0.012 0.000 1.201 256 Y CB -0.877 37.475 38.460 -0.181 0.000 1.232 256 Y HN 0.645 nan 8.280 nan 0.000 0.537 257 G N 1.874 110.661 108.800 -0.022 0.000 2.720 257 G HA2 0.012 3.971 3.960 -0.000 0.000 0.237 257 G HA3 0.012 3.971 3.960 -0.000 0.000 0.237 257 G C -0.272 174.474 174.900 -0.257 0.000 1.239 257 G CA -0.652 44.392 45.100 -0.093 0.000 0.847 257 G HN 0.443 nan 8.290 nan 0.000 0.593 258 R N 0.744 120.945 120.500 -0.498 0.000 2.370 258 R HA 0.378 4.718 4.340 -0.000 0.000 0.309 258 R C 1.273 177.205 176.300 -0.614 0.000 1.059 258 R CA 0.987 56.405 56.100 -1.137 0.000 0.981 258 R CB -0.234 29.679 30.300 -0.645 0.000 0.972 258 R HN 1.231 nan 8.270 nan 0.000 0.437 259 G N 2.616 111.097 108.800 -0.533 0.000 2.254 259 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.225 259 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.225 259 G C 0.244 175.163 174.900 0.033 0.000 1.003 259 G CA 0.205 45.248 45.100 -0.096 0.000 0.622 259 G HN 0.823 nan 8.290 nan 0.000 0.507 260 T N -0.107 114.460 114.554 0.020 0.000 2.856 260 T HA 0.495 4.844 4.350 -0.000 0.000 0.306 260 T C -0.664 174.141 174.700 0.176 0.000 1.062 260 T CA -0.201 61.949 62.100 0.082 0.000 1.083 260 T CB 1.666 70.559 68.868 0.043 0.000 0.984 260 T HN 0.018 nan 8.240 nan 0.000 0.542 261 P HA -0.124 nan 4.420 nan 0.000 0.215 261 P C 1.818 179.219 177.300 0.170 0.000 1.157 261 P CA 1.091 64.359 63.100 0.279 0.000 0.868 261 P CB 0.025 31.971 31.700 0.409 0.000 0.788 262 Q N -1.600 118.032 119.800 -0.279 0.000 2.050 262 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 262 Q C 2.178 178.155 176.000 -0.038 0.000 0.980 262 Q CA 1.456 56.768 55.803 -0.818 0.000 0.840 262 Q CB -0.698 27.334 28.738 -1.175 0.000 0.898 262 Q HN 0.161 nan 8.270 nan 0.000 0.424 263 Y N 1.059 121.408 120.300 0.083 0.000 2.053 263 Y HA -0.282 4.268 4.550 -0.000 0.000 0.277 263 Y C 2.312 178.389 175.900 0.294 0.000 1.159 263 Y CA 2.384 60.670 58.100 0.311 0.000 1.125 263 Y CB -0.733 37.894 38.460 0.278 0.000 0.969 263 Y HN 0.103 nan 8.280 nan 0.000 0.492 264 T N 0.126 114.986 114.554 0.509 0.000 2.665 264 T HA -0.316 4.034 4.350 -0.000 0.000 0.268 264 T C 1.344 176.184 174.700 0.234 0.000 1.035 264 T CA 1.910 64.226 62.100 0.359 0.000 1.151 264 T CB -0.993 68.064 68.868 0.315 0.000 0.862 264 T HN 0.722 nan 8.240 nan 0.000 0.438 265 W N 1.606 122.967 121.300 0.102 0.000 2.332 265 W HA -0.122 4.538 4.660 -0.000 0.000 0.321 265 W C 2.033 178.545 176.519 -0.012 0.000 1.219 265 W CA 0.836 58.239 57.345 0.096 0.000 1.277 265 W CB -0.820 28.790 29.460 0.249 0.000 1.161 265 W HN 0.149 nan 8.180 nan 0.000 0.476 266 L N 1.939 123.215 121.223 0.088 0.000 2.043 266 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 266 L C 2.526 179.132 176.870 -0.440 0.000 1.075 266 L CA 2.636 57.325 54.840 -0.251 0.000 0.752 266 L CB -1.254 40.688 42.059 -0.196 0.000 0.891 266 L HN 0.128 nan 8.230 nan 0.000 0.432 267 K N -0.545 119.604 120.400 -0.419 0.000 1.991 267 K HA -0.283 4.037 4.320 -0.000 0.000 0.212 267 K C 2.323 178.562 176.600 -0.601 0.000 1.049 267 K CA 2.000 57.814 56.287 -0.789 0.000 0.932 267 K CB -0.172 31.894 32.500 -0.723 0.000 0.717 267 K HN 0.145 nan 8.250 nan 0.000 0.441 268 K N 0.882 121.028 120.400 -0.422 0.000 2.063 268 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 268 K C 1.991 178.325 176.600 -0.444 0.000 1.048 268 K CA 1.938 58.017 56.287 -0.348 0.000 0.928 268 K CB -0.169 32.195 32.500 -0.227 0.000 0.713 268 K HN 0.173 nan 8.250 nan 0.000 0.442 269 E N 0.493 120.297 120.200 -0.661 0.000 2.085 269 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 269 E C 1.744 177.997 176.600 -0.578 0.000 0.994 269 E CA 1.401 57.371 56.400 -0.716 0.000 0.801 269 E CB -0.287 28.640 29.700 -1.288 0.000 0.743 269 E HN 0.322 nan 8.360 nan 0.000 0.453 270 L N 0.010 120.833 121.223 -0.667 0.000 2.127 270 L HA -0.160 4.179 4.340 -0.000 0.000 0.211 270 L C 2.612 179.056 176.870 -0.710 0.000 1.089 270 L CA 1.448 55.802 54.840 -0.810 0.000 0.757 270 L CB -0.293 41.063 42.059 -1.171 0.000 0.899 270 L HN 0.134 nan 8.230 nan 0.000 0.434 271 R N -0.092 120.110 120.500 -0.497 0.000 2.189 271 R HA -0.094 4.246 4.340 -0.000 0.000 0.218 271 R C 1.784 177.983 176.300 -0.168 0.000 1.074 271 R CA 0.696 56.669 56.100 -0.211 0.000 0.991 271 R CB -0.055 30.150 30.300 -0.158 0.000 0.883 271 R HN 0.357 nan 8.270 nan 0.000 0.457 272 K N 0.635 120.902 120.400 -0.221 0.000 2.487 272 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 272 K C 0.121 176.643 176.600 -0.129 0.000 1.027 272 K CA 0.180 56.388 56.287 -0.133 0.000 1.054 272 K CB 0.501 32.941 32.500 -0.099 0.000 0.824 272 K HN -0.048 nan 8.250 nan 0.000 0.510 273 V N 2.373 122.136 119.914 -0.251 0.000 2.555 273 V HA 0.037 4.157 4.120 -0.000 0.000 0.286 273 V C 0.208 176.227 176.094 -0.125 0.000 1.044 273 V CA 0.029 62.133 62.300 -0.327 0.000 1.026 273 V CB 0.736 32.280 31.823 -0.465 0.000 0.981 273 V HN 0.105 nan 8.190 nan 0.000 0.480 274 K N 4.950 125.325 120.400 -0.042 0.000 2.464 274 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 274 K C 0.733 177.326 176.600 -0.011 0.000 1.000 274 K CA -0.700 55.581 56.287 -0.011 0.000 0.951 274 K CB 1.165 33.686 32.500 0.035 0.000 1.183 274 K HN 0.421 nan 8.250 nan 0.000 0.445 275 R N 0.355 120.789 120.500 -0.109 0.000 2.193 275 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 275 R C 1.352 177.702 176.300 0.082 0.000 1.110 275 R CA 1.098 57.107 56.100 -0.151 0.000 0.988 275 R CB -0.246 29.663 30.300 -0.652 0.000 0.871 275 R HN 0.514 nan 8.270 nan 0.000 0.458 276 S N 0.238 116.001 115.700 0.105 0.000 2.481 276 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 276 S C 1.755 176.471 174.600 0.192 0.000 0.996 276 S CA 0.816 59.204 58.200 0.313 0.000 0.942 276 S CB 0.150 63.470 63.200 0.199 0.000 0.768 276 S HN 0.427 nan 8.310 nan 0.000 0.520 277 E N 1.627 121.902 120.200 0.124 0.000 2.175 277 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 277 E C -0.265 176.400 176.600 0.108 0.000 0.934 277 E CA 0.886 57.344 56.400 0.097 0.000 0.870 277 E CB 0.564 30.318 29.700 0.089 0.000 0.838 277 E HN 0.549 nan 8.360 nan 0.000 0.474 278 T N 0.443 115.077 114.554 0.133 0.000 3.064 278 T HA 0.306 4.656 4.350 -0.000 0.000 0.367 278 T C -2.032 172.760 174.700 0.153 0.000 1.202 278 T CA -1.777 60.425 62.100 0.170 0.000 1.133 278 T CB 1.499 70.504 68.868 0.229 0.000 1.074 278 T HN -0.048 nan 8.240 nan 0.000 0.519 279 P HA -0.121 nan 4.420 nan 0.000 0.216 279 P C -0.173 177.029 177.300 -0.162 0.000 1.150 279 P CA 0.865 63.972 63.100 0.011 0.000 0.843 279 P CB 0.018 31.592 31.700 -0.211 0.000 0.787 280 W N 0.846 122.287 121.300 0.235 0.000 2.332 280 W HA 0.416 5.076 4.660 -0.000 0.000 0.306 280 W C 0.098 176.697 176.519 0.133 0.000 1.149 280 W CA -0.831 56.645 57.345 0.218 0.000 1.271 280 W CB 0.430 30.056 29.460 0.275 0.000 1.243 280 W HN -0.155 nan 8.180 nan 0.000 0.459 281 L N 6.627 128.032 121.223 0.303 0.000 2.277 281 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 281 L C -0.762 176.132 176.870 0.040 0.000 1.028 281 L CA -0.675 54.245 54.840 0.134 0.000 0.835 281 L CB -0.031 42.053 42.059 0.041 0.000 1.215 281 L HN 0.307 nan 8.230 nan 0.000 0.425 282 I N 5.120 125.677 120.570 -0.022 0.000 2.441 282 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 282 I C -0.657 175.367 176.117 -0.156 0.000 0.994 282 I CA -0.969 60.238 61.300 -0.155 0.000 1.144 282 I CB 2.051 39.925 38.000 -0.209 0.000 1.314 282 I HN 0.200 nan 8.210 nan 0.000 0.445 283 V N 6.643 126.416 119.914 -0.236 0.000 2.680 283 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 283 V C -0.206 175.818 176.094 -0.118 0.000 1.052 283 V CA -0.565 61.605 62.300 -0.218 0.000 0.908 283 V CB 2.280 33.838 31.823 -0.442 0.000 1.001 283 V HN 0.464 nan 8.190 nan 0.000 0.431 284 L N 5.905 127.106 121.223 -0.037 0.000 2.342 284 L HA 0.846 5.186 4.340 -0.000 0.000 0.271 284 L C -0.402 176.509 176.870 0.069 0.000 1.008 284 L CA -0.528 54.335 54.840 0.038 0.000 0.818 284 L CB 1.858 43.941 42.059 0.039 0.000 1.296 284 L HN 0.764 nan 8.230 nan 0.000 0.427 285 M N -0.997 118.665 119.600 0.104 0.000 2.694 285 M HA 0.323 4.803 4.480 -0.000 0.000 0.276 285 M C -0.658 175.732 176.300 0.150 0.000 1.167 285 M CA -0.750 54.624 55.300 0.123 0.000 0.849 285 M CB 2.277 34.933 32.600 0.094 0.000 1.705 285 M HN 0.472 nan 8.290 nan 0.000 0.504 286 H N 0.989 120.090 119.070 0.052 0.000 2.300 286 H HA 0.356 4.912 4.556 -0.000 0.000 0.312 286 H C 0.308 175.642 175.328 0.009 0.000 1.057 286 H CA 2.134 58.224 56.048 0.071 0.000 1.380 286 H CB 0.352 30.188 29.762 0.122 0.000 1.424 286 H HN 0.675 nan 8.280 nan 0.000 0.534 287 S N 3.029 118.625 115.700 -0.172 0.000 2.481 287 S HA 0.179 4.649 4.470 -0.000 0.000 0.276 287 S C -2.525 172.002 174.600 -0.122 0.000 1.247 287 S CA -1.529 56.526 58.200 -0.243 0.000 1.053 287 S CB 0.437 63.455 63.200 -0.303 0.000 0.925 287 S HN 0.298 nan 8.310 nan 0.000 0.491 288 P HA 0.124 nan 4.420 nan 0.000 0.276 288 P C 0.622 177.855 177.300 -0.111 0.000 1.230 288 P CA -0.345 62.734 63.100 -0.035 0.000 0.776 288 P CB 0.790 32.492 31.700 0.003 0.000 0.888 289 L N 2.070 123.213 121.223 -0.133 0.000 2.109 289 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 289 L C 0.606 177.068 176.870 -0.679 0.000 1.086 289 L CA 1.464 56.085 54.840 -0.364 0.000 0.760 289 L CB -0.483 41.399 42.059 -0.296 0.000 0.910 289 L HN 0.351 nan 8.230 nan 0.000 0.437 290 Y N 0.448 120.504 120.300 -0.407 0.000 2.328 290 Y HA 0.384 4.934 4.550 -0.000 0.000 0.333 290 Y C -0.099 175.718 175.900 -0.139 0.000 0.958 290 Y CA -0.759 57.078 58.100 -0.438 0.000 1.167 290 Y CB 1.110 39.196 38.460 -0.623 0.000 1.151 290 Y HN -0.018 nan 8.280 nan 0.000 0.470 291 N N 0.955 119.712 118.700 0.096 0.000 2.425 291 N HA 0.144 4.883 4.740 -0.000 0.000 0.289 291 N C -0.621 175.175 175.510 0.477 0.000 1.074 291 N CA -0.134 53.075 53.050 0.265 0.000 0.905 291 N CB 1.502 40.100 38.487 0.184 0.000 1.586 291 N HN 0.547 nan 8.380 nan 0.000 0.490 292 S N 1.598 117.558 115.700 0.434 0.000 2.568 292 S HA 0.221 4.691 4.470 -0.000 0.000 0.232 292 S C -0.149 174.485 174.600 0.057 0.000 0.975 292 S CA -0.356 58.000 58.200 0.260 0.000 0.949 292 S CB -0.326 62.901 63.200 0.045 0.000 0.829 292 S HN 0.448 nan 8.310 nan 0.000 0.479 293 Y N 2.157 122.503 120.300 0.076 0.000 2.374 293 Y HA 0.449 4.999 4.550 -0.000 0.000 0.322 293 Y C 1.685 177.599 175.900 0.024 0.000 1.275 293 Y CA -1.037 57.069 58.100 0.011 0.000 1.307 293 Y CB 0.500 38.983 38.460 0.037 0.000 1.282 293 Y HN 0.020 nan 8.280 nan 0.000 0.509 294 N N -0.603 118.191 118.700 0.157 0.000 2.207 294 N HA -0.162 4.578 4.740 -0.000 0.000 0.182 294 N C 0.260 175.891 175.510 0.203 0.000 1.020 294 N CA 0.671 53.776 53.050 0.092 0.000 0.858 294 N CB -0.229 38.268 38.487 0.017 0.000 0.991 294 N HN 0.619 nan 8.380 nan 0.000 0.427 295 H N 1.503 120.596 119.070 0.039 0.000 3.046 295 H HA -0.077 4.478 4.556 -0.000 0.000 0.303 295 H C 0.157 175.439 175.328 -0.076 0.000 1.002 295 H CA 0.393 56.354 56.048 -0.145 0.000 1.460 295 H CB 0.059 29.659 29.762 -0.269 0.000 1.493 295 H HN 0.329 nan 8.280 nan 0.000 0.559 296 H N 2.380 121.345 119.070 -0.175 0.000 3.047 296 H HA -0.263 4.293 4.556 -0.000 0.000 0.263 296 H C -0.049 175.294 175.328 0.025 0.000 1.168 296 H CA 0.894 56.847 56.048 -0.158 0.000 1.152 296 H CB -2.125 27.436 29.762 -0.335 0.000 1.278 296 H HN 0.486 nan 8.280 nan 0.000 0.339 297 F N 2.145 122.134 119.950 0.066 0.000 2.602 297 F HA 0.097 4.624 4.527 -0.000 0.000 0.385 297 F C 1.497 177.311 175.800 0.023 0.000 1.063 297 F CA 1.218 59.251 58.000 0.055 0.000 1.233 297 F CB 0.173 39.203 39.000 0.051 0.000 1.067 297 F HN 0.298 nan 8.300 nan 0.000 0.564 298 M N 3.336 122.496 119.600 -0.732 0.000 2.872 298 M HA -0.305 4.174 4.480 -0.000 0.000 0.200 298 M C 0.951 177.056 176.300 -0.325 0.000 0.582 298 M CA 1.151 56.049 55.300 -0.670 0.000 0.706 298 M CB -1.520 30.581 32.600 -0.832 0.000 2.560 298 M HN 0.745 nan 8.290 nan 0.000 0.476 299 E N 0.015 120.106 120.200 -0.181 0.000 2.112 299 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 299 E C 2.021 178.519 176.600 -0.169 0.000 0.979 299 E CA 1.017 57.354 56.400 -0.105 0.000 0.814 299 E CB -0.028 29.676 29.700 0.006 0.000 0.762 299 E HN 0.755 nan 8.360 nan 0.000 0.460 300 G N 1.495 110.169 108.800 -0.211 0.000 2.535 300 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 300 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 300 G C 1.222 175.924 174.900 -0.331 0.000 1.122 300 G CA 0.294 45.235 45.100 -0.265 0.000 0.769 300 G HN 0.072 nan 8.290 nan 0.000 0.549 301 E N 1.225 121.226 120.200 -0.331 0.000 2.086 301 E HA -0.261 4.089 4.350 -0.000 0.000 0.205 301 E C 2.893 179.303 176.600 -0.317 0.000 1.027 301 E CA 1.376 57.572 56.400 -0.340 0.000 0.830 301 E CB -0.807 28.712 29.700 -0.301 0.000 0.751 301 E HN 0.377 nan 8.360 nan 0.000 0.456 302 A N 1.389 124.054 122.820 -0.258 0.000 1.849 302 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 302 A C 2.329 179.637 177.584 -0.460 0.000 1.202 302 A CA 2.367 54.259 52.037 -0.241 0.000 0.629 302 A CB -0.817 18.135 19.000 -0.080 0.000 0.834 302 A HN 0.354 nan 8.150 nan 0.000 0.447 303 M N -1.086 118.119 119.600 -0.659 0.000 2.346 303 M HA -0.174 4.305 4.480 -0.000 0.000 0.263 303 M C 2.164 177.997 176.300 -0.778 0.000 1.064 303 M CA 1.756 56.387 55.300 -1.115 0.000 1.083 303 M CB -0.127 31.858 32.600 -1.026 0.000 1.399 303 M HN 0.480 nan 8.290 nan 0.000 0.435 304 R N -0.372 119.810 120.500 -0.530 0.000 2.062 304 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 304 R C 2.145 178.183 176.300 -0.437 0.000 1.136 304 R CA 2.057 57.895 56.100 -0.438 0.000 0.948 304 R CB -0.627 29.407 30.300 -0.444 0.000 0.845 304 R HN 0.594 nan 8.270 nan 0.000 0.430 305 T N -1.199 113.115 114.554 -0.400 0.000 2.996 305 T HA -0.093 4.257 4.350 -0.000 0.000 0.271 305 T C 1.568 176.034 174.700 -0.389 0.000 1.126 305 T CA 1.276 63.185 62.100 -0.317 0.000 1.103 305 T CB 0.019 68.744 68.868 -0.237 0.000 0.870 305 T HN 0.059 nan 8.240 nan 0.000 0.528 306 K N -0.743 119.283 120.400 -0.624 0.000 2.306 306 K HA 0.403 4.723 4.320 -0.000 0.000 0.200 306 K C 1.069 177.057 176.600 -1.020 0.000 1.083 306 K CA 0.346 56.132 56.287 -0.836 0.000 0.959 306 K CB 0.151 31.960 32.500 -1.153 0.000 0.994 306 K HN 0.381 nan 8.250 nan 0.000 0.492 307 F N 0.492 119.885 119.950 -0.929 0.000 2.720 307 F HA 0.319 4.845 4.527 -0.000 0.000 0.301 307 F C 1.780 176.855 175.800 -1.208 0.000 1.103 307 F CA -0.467 56.752 58.000 -1.302 0.000 1.291 307 F CB -0.250 38.006 39.000 -1.239 0.000 1.086 307 F HN 0.080 nan 8.300 nan 0.000 0.592 308 E N 1.299 121.177 120.200 -0.537 0.000 2.048 308 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 308 E C 2.414 178.988 176.600 -0.043 0.000 1.021 308 E CA 1.924 58.203 56.400 -0.201 0.000 0.825 308 E CB -0.113 29.563 29.700 -0.040 0.000 0.756 308 E HN 0.234 nan 8.360 nan 0.000 0.454 309 A N 0.587 123.385 122.820 -0.037 0.000 1.903 309 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 309 A C 1.887 179.648 177.584 0.295 0.000 1.191 309 A CA 1.875 53.989 52.037 0.129 0.000 0.638 309 A CB -1.318 17.772 19.000 0.150 0.000 0.823 309 A HN 0.562 nan 8.150 nan 0.000 0.451 310 W N -0.750 120.536 121.300 -0.023 0.000 2.335 310 W HA -0.129 4.530 4.660 -0.000 0.000 0.311 310 W C 2.096 178.786 176.519 0.284 0.000 1.213 310 W CA 0.726 58.125 57.345 0.089 0.000 1.274 310 W CB -1.734 27.660 29.460 -0.110 0.000 1.148 310 W HN 0.364 nan 8.180 nan 0.000 0.498 311 F N 0.169 120.319 119.950 0.333 0.000 2.126 311 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 311 F C 2.333 178.237 175.800 0.173 0.000 1.096 311 F CA 0.907 59.026 58.000 0.199 0.000 1.255 311 F CB -1.762 37.316 39.000 0.130 0.000 0.997 311 F HN -0.278 nan 8.300 nan 0.000 0.479 312 V N 0.286 120.416 119.914 0.359 0.000 2.307 312 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 312 V C 2.426 178.608 176.094 0.147 0.000 1.045 312 V CA 2.106 64.534 62.300 0.213 0.000 1.024 312 V CB -0.912 31.013 31.823 0.170 0.000 0.651 312 V HN 0.273 nan 8.190 nan 0.000 0.449 313 K N -0.320 120.169 120.400 0.149 0.000 2.074 313 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 313 K C 1.881 178.382 176.600 -0.166 0.000 1.048 313 K CA 2.119 58.395 56.287 -0.020 0.000 0.926 313 K CB -0.283 32.193 32.500 -0.041 0.000 0.713 313 K HN 0.543 nan 8.250 nan 0.000 0.444 314 Y N 0.723 121.061 120.300 0.064 0.000 2.466 314 Y HA 0.210 4.760 4.550 -0.000 0.000 0.272 314 Y C -0.226 175.691 175.900 0.028 0.000 1.169 314 Y CA 0.076 58.189 58.100 0.022 0.000 1.285 314 Y CB 0.385 38.846 38.460 0.001 0.000 1.078 314 Y HN -0.014 nan 8.280 nan 0.000 0.523 315 K N 0.241 120.731 120.400 0.150 0.000 3.150 315 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 315 K C -0.095 176.564 176.600 0.097 0.000 1.028 315 K CA 0.539 56.887 56.287 0.102 0.000 0.753 315 K CB -1.899 30.640 32.500 0.065 0.000 1.288 315 K HN 0.236 nan 8.250 nan 0.000 0.473 316 V N -1.130 118.833 119.914 0.081 0.000 2.763 316 V HA -0.018 4.102 4.120 -0.000 0.000 0.306 316 V C 1.395 177.477 176.094 -0.019 0.000 1.059 316 V CA 0.231 62.523 62.300 -0.014 0.000 1.138 316 V CB 1.146 32.865 31.823 -0.173 0.000 0.940 316 V HN 0.280 nan 8.190 nan 0.000 0.489 317 D N 3.166 123.590 120.400 0.040 0.000 2.085 317 D HA 0.039 4.679 4.640 -0.000 0.000 0.199 317 D C 0.588 176.881 176.300 -0.012 0.000 0.981 317 D CA 1.806 55.897 54.000 0.150 0.000 0.834 317 D CB 0.255 41.313 40.800 0.431 0.000 0.992 317 D HN 0.579 nan 8.370 nan 0.000 0.457 318 V N 0.199 119.953 119.914 -0.267 0.000 3.102 318 V HA 0.524 4.644 4.120 -0.000 0.000 0.312 318 V C -0.216 175.438 176.094 -0.733 0.000 1.135 318 V CA -0.922 61.014 62.300 -0.606 0.000 1.022 318 V CB 2.849 33.994 31.823 -1.131 0.000 1.056 318 V HN -0.194 nan 8.190 nan 0.000 0.436 319 V N 2.078 121.482 119.914 -0.850 0.000 2.524 319 V HA 0.514 4.634 4.120 -0.000 0.000 0.297 319 V C -1.249 174.521 176.094 -0.540 0.000 1.035 319 V CA -0.234 61.701 62.300 -0.609 0.000 0.867 319 V CB 1.404 32.938 31.823 -0.481 0.000 1.004 319 V HN 0.678 nan 8.190 nan 0.000 0.426 320 F N 3.112 122.948 119.950 -0.189 0.000 2.422 320 F HA 0.880 5.407 4.527 -0.000 0.000 0.333 320 F C 0.593 176.361 175.800 -0.055 0.000 1.095 320 F CA -0.252 57.673 58.000 -0.124 0.000 1.038 320 F CB 1.901 40.811 39.000 -0.151 0.000 1.156 320 F HN 0.593 nan 8.300 nan 0.000 0.483 321 A N 1.120 124.038 122.820 0.164 0.000 2.524 321 A HA 0.946 5.266 4.320 -0.000 0.000 0.286 321 A C -0.348 177.274 177.584 0.063 0.000 1.203 321 A CA -0.103 51.986 52.037 0.087 0.000 0.736 321 A CB 1.186 20.210 19.000 0.039 0.000 1.322 321 A HN 0.884 nan 8.150 nan 0.000 0.424 322 G N -2.414 106.366 108.800 -0.035 0.000 3.340 322 G HA2 0.475 4.435 3.960 -0.000 0.000 0.176 322 G HA3 0.475 4.435 3.960 -0.000 0.000 0.176 322 G C 0.315 175.132 174.900 -0.140 0.000 1.103 322 G CA 1.098 46.187 45.100 -0.020 0.000 0.779 322 G HN 1.819 nan 8.290 nan 0.000 0.673 323 H N -2.553 116.289 119.070 -0.380 0.000 4.723 323 H HA -0.201 4.355 4.556 -0.000 0.000 0.103 323 H C 0.068 175.390 175.328 -0.011 0.000 0.619 323 H CA 1.511 57.373 56.048 -0.309 0.000 1.203 323 H CB -0.995 28.386 29.762 -0.634 0.000 0.604 323 H HN 0.387 nan 8.280 nan 0.000 0.623 324 V N 2.193 122.109 119.914 0.004 0.000 2.313 324 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 324 V C 0.120 176.203 176.094 -0.018 0.000 1.017 324 V CA -0.272 61.980 62.300 -0.079 0.000 0.823 324 V CB 0.969 32.689 31.823 -0.172 0.000 1.010 324 V HN 0.440 nan 8.190 nan 0.000 0.443 325 H N 4.467 123.550 119.070 0.022 0.000 3.629 325 H HA 0.508 5.064 4.556 -0.000 0.000 0.245 325 H C 0.553 175.795 175.328 -0.143 0.000 1.599 325 H CA 0.404 56.449 56.048 -0.006 0.000 1.557 325 H CB 0.176 29.944 29.762 0.010 0.000 1.823 325 H HN 0.843 nan 8.280 nan 0.000 0.614 326 A N 1.676 124.463 122.820 -0.054 0.000 2.375 326 A HA 0.365 4.685 4.320 -0.000 0.000 0.299 326 A C -2.271 175.289 177.584 -0.041 0.000 1.044 326 A CA -0.842 51.118 52.037 -0.127 0.000 0.585 326 A CB 0.786 19.514 19.000 -0.453 0.000 1.438 326 A HN 0.352 nan 8.150 nan 0.000 0.574 327 Y N 0.591 120.764 120.300 -0.211 0.000 2.485 327 Y HA 0.769 5.318 4.550 -0.000 0.000 0.345 327 Y C -0.396 175.341 175.900 -0.272 0.000 0.998 327 Y CA -0.270 57.609 58.100 -0.367 0.000 1.059 327 Y CB 1.877 39.756 38.460 -0.968 0.000 1.234 327 Y HN 1.038 nan 8.280 nan 0.000 0.461 328 E N 4.414 124.042 120.200 -0.953 0.000 2.380 328 E HA 0.438 4.788 4.350 -0.000 0.000 0.281 328 E C -2.047 174.130 176.600 -0.706 0.000 0.999 328 E CA -0.890 55.086 56.400 -0.707 0.000 0.800 328 E CB 1.736 31.366 29.700 -0.118 0.000 1.228 328 E HN 0.796 nan 8.360 nan 0.000 0.436 329 R N 1.838 122.075 120.500 -0.438 0.000 2.725 329 R HA 0.642 4.982 4.340 -0.000 0.000 0.277 329 R C -1.341 174.935 176.300 -0.040 0.000 0.987 329 R CA -0.468 55.518 56.100 -0.190 0.000 0.901 329 R CB 2.209 32.481 30.300 -0.046 0.000 1.207 329 R HN 0.553 nan 8.270 nan 0.000 0.463 330 S N 0.704 116.409 115.700 0.008 0.000 2.715 330 S HA 0.430 4.900 4.470 -0.000 0.000 0.307 330 S C -1.201 173.410 174.600 0.019 0.000 1.119 330 S CA -0.903 57.325 58.200 0.046 0.000 0.937 330 S CB 1.679 64.927 63.200 0.080 0.000 1.150 330 S HN 0.483 nan 8.310 nan 0.000 0.521 331 E N 1.338 121.548 120.200 0.016 0.000 2.318 331 E HA 0.254 4.604 4.350 -0.000 0.000 0.265 331 E C -0.392 176.201 176.600 -0.012 0.000 1.069 331 E CA -0.405 55.994 56.400 -0.003 0.000 0.893 331 E CB 0.575 30.279 29.700 0.006 0.000 1.076 331 E HN 0.361 nan 8.360 nan 0.000 0.414 332 R N 0.822 121.316 120.500 -0.010 0.000 2.399 332 R HA 0.220 4.560 4.340 -0.000 0.000 0.324 332 R C -0.471 175.828 176.300 -0.002 0.000 1.030 332 R CA 0.022 56.123 56.100 0.003 0.000 0.984 332 R CB 0.150 30.458 30.300 0.013 0.000 0.961 332 R HN 0.110 nan 8.270 nan 0.000 0.433 333 V N 1.979 121.881 119.914 -0.020 0.000 2.925 333 V HA 0.359 4.479 4.120 -0.000 0.000 0.311 333 V C -0.256 175.816 176.094 -0.038 0.000 1.104 333 V CA -0.598 61.651 62.300 -0.085 0.000 0.954 333 V CB 2.365 34.034 31.823 -0.257 0.000 1.022 333 V HN 0.906 nan 8.190 nan 0.000 0.427 334 S N 2.648 118.363 115.700 0.025 0.000 2.745 334 S HA 0.725 5.195 4.470 -0.000 0.000 0.306 334 S C -0.617 174.055 174.600 0.119 0.000 1.137 334 S CA -0.494 57.778 58.200 0.119 0.000 0.900 334 S CB 2.218 65.484 63.200 0.110 0.000 1.176 334 S HN 0.821 nan 8.310 nan 0.000 0.520 335 N N 0.371 119.150 118.700 0.132 0.000 2.728 335 N HA 0.138 4.878 4.740 -0.000 0.000 0.221 335 N C -0.479 175.068 175.510 0.061 0.000 1.412 335 N CA -0.156 52.948 53.050 0.089 0.000 1.003 335 N CB -0.259 38.278 38.487 0.083 0.000 1.525 335 N HN 0.794 nan 8.380 nan 0.000 0.552 336 I N -2.075 118.536 120.570 0.070 0.000 3.736 336 I HA 0.566 4.736 4.170 -0.000 0.000 0.338 336 I C 0.737 176.893 176.117 0.065 0.000 1.558 336 I CA -0.344 60.991 61.300 0.059 0.000 1.147 336 I CB 0.582 38.620 38.000 0.063 0.000 1.275 336 I HN 0.110 nan 8.210 nan 0.000 0.454 337 A N 0.276 123.145 122.820 0.082 0.000 2.229 337 A HA 0.157 4.477 4.320 -0.000 0.000 0.211 337 A C 0.713 178.362 177.584 0.107 0.000 1.193 337 A CA -0.136 51.948 52.037 0.078 0.000 0.879 337 A CB -0.182 18.859 19.000 0.068 0.000 0.911 337 A HN 0.517 nan 8.150 nan 0.000 0.492 338 Y N 2.039 122.331 120.300 -0.013 0.000 2.712 338 Y HA 0.197 4.747 4.550 -0.000 0.000 0.333 338 Y C 0.134 176.021 175.900 -0.022 0.000 1.225 338 Y CA 0.407 58.495 58.100 -0.020 0.000 1.499 338 Y CB 0.687 39.128 38.460 -0.031 0.000 1.288 338 Y HN 0.031 nan 8.280 nan 0.000 0.575 339 K N 8.377 128.445 120.400 -0.554 0.000 3.278 339 K HA 0.195 4.515 4.320 -0.000 0.000 0.200 339 K C 0.391 176.564 176.600 -0.712 0.000 1.107 339 K CA -0.034 55.979 56.287 -0.458 0.000 0.923 339 K CB 0.133 32.501 32.500 -0.221 0.000 0.787 339 K HN 0.808 nan 8.250 nan 0.000 0.481 340 I N -0.823 118.815 120.570 -1.554 0.000 4.823 340 I HA -0.450 3.720 4.170 -0.000 0.000 0.040 340 I C 1.818 177.643 176.117 -0.487 0.000 0.632 340 I CA 2.900 63.599 61.300 -1.003 0.000 0.503 340 I CB -2.417 35.376 38.000 -0.346 0.000 0.507 340 I HN 0.380 nan 8.210 nan 0.000 0.153 341 T N -0.468 113.922 114.554 -0.274 0.000 3.113 341 T HA 0.008 4.358 4.350 -0.000 0.000 0.256 341 T C 0.980 175.631 174.700 -0.080 0.000 1.131 341 T CA 0.981 63.013 62.100 -0.113 0.000 1.074 341 T CB -0.443 68.376 68.868 -0.081 0.000 0.944 341 T HN 0.657 nan 8.240 nan 0.000 0.516 342 D N 1.401 121.722 120.400 -0.132 0.000 2.336 342 D HA 0.124 4.764 4.640 -0.000 0.000 0.229 342 D C 1.757 178.074 176.300 0.029 0.000 1.061 342 D CA 0.521 54.490 54.000 -0.052 0.000 0.875 342 D CB -0.945 39.814 40.800 -0.068 0.000 0.904 342 D HN 0.505 nan 8.370 nan 0.000 0.525 343 G N 0.903 109.764 108.800 0.101 0.000 2.216 343 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.269 343 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.269 343 G C 0.680 175.680 174.900 0.166 0.000 0.981 343 G CA 0.572 45.765 45.100 0.155 0.000 0.658 343 G HN 0.490 nan 8.290 nan 0.000 0.539 344 L N 1.310 122.643 121.223 0.184 0.000 2.803 344 L HA 0.227 4.567 4.340 -0.000 0.000 0.241 344 L C 1.618 178.598 176.870 0.183 0.000 1.404 344 L CA 0.102 55.031 54.840 0.148 0.000 1.211 344 L CB -0.372 41.750 42.059 0.105 0.000 1.585 344 L HN 0.573 nan 8.230 nan 0.000 0.430 345 C N -2.624 116.751 119.300 0.125 0.000 2.361 345 C HA 0.491 4.951 4.460 -0.000 0.000 0.336 345 C C 0.550 175.521 174.990 -0.031 0.000 1.406 345 C CA -0.494 58.500 59.018 -0.040 0.000 1.763 345 C CB -1.048 26.503 27.740 -0.315 0.000 2.761 345 C HN 0.417 nan 8.230 nan 0.000 0.566 346 T N 2.889 117.459 114.554 0.027 0.000 2.928 346 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 346 T C -2.879 171.862 174.700 0.068 0.000 1.000 346 T CA -0.372 61.756 62.100 0.047 0.000 0.989 346 T CB 1.864 70.764 68.868 0.053 0.000 1.005 346 T HN 0.145 nan 8.240 nan 0.000 0.442 347 P HA 0.198 nan 4.420 nan 0.000 0.262 347 P C -0.683 176.666 177.300 0.083 0.000 1.182 347 P CA -0.293 62.869 63.100 0.104 0.000 0.761 347 P CB 0.312 32.109 31.700 0.162 0.000 0.795 348 V N 0.185 120.132 119.914 0.055 0.000 3.001 348 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 348 V C -0.078 176.032 176.094 0.027 0.000 1.099 348 V CA -1.435 60.891 62.300 0.042 0.000 0.989 348 V CB 1.995 33.841 31.823 0.039 0.000 1.040 348 V HN 0.313 nan 8.190 nan 0.000 0.434 349 K N 1.575 121.989 120.400 0.023 0.000 2.382 349 K HA 0.290 4.610 4.320 -0.000 0.000 0.275 349 K C -0.910 175.702 176.600 0.020 0.000 1.009 349 K CA 0.047 56.344 56.287 0.016 0.000 0.970 349 K CB 0.476 32.985 32.500 0.015 0.000 0.934 349 K HN 1.009 nan 8.250 nan 0.000 0.479 350 D N 2.846 123.259 120.400 0.021 0.000 2.890 350 D HA 0.072 4.712 4.640 -0.000 0.000 0.233 350 D C -0.179 176.138 176.300 0.028 0.000 1.306 350 D CA -0.329 53.688 54.000 0.028 0.000 0.929 350 D CB 1.599 42.425 40.800 0.043 0.000 1.512 350 D HN 0.481 nan 8.370 nan 0.000 0.568 351 Q N 1.409 121.222 119.800 0.022 0.000 2.444 351 Q HA 0.111 4.450 4.340 -0.000 0.000 0.206 351 Q C 0.832 176.850 176.000 0.031 0.000 0.948 351 Q CA 0.294 56.112 55.803 0.026 0.000 0.946 351 Q CB 0.542 29.290 28.738 0.016 0.000 1.027 351 Q HN 0.291 nan 8.270 nan 0.000 0.513 352 S N -0.032 115.687 115.700 0.031 0.000 2.517 352 S HA 0.232 4.702 4.470 -0.000 0.000 0.214 352 S C 0.740 175.376 174.600 0.060 0.000 0.991 352 S CA -0.086 58.135 58.200 0.035 0.000 0.906 352 S CB 0.449 63.663 63.200 0.023 0.000 0.789 352 S HN 0.341 nan 8.310 nan 0.000 0.513 353 A N 3.394 126.253 122.820 0.065 0.000 2.322 353 A HA 0.600 4.920 4.320 -0.000 0.000 0.269 353 A C -2.394 175.200 177.584 0.017 0.000 1.094 353 A CA -1.616 50.470 52.037 0.082 0.000 0.807 353 A CB 0.149 19.222 19.000 0.121 0.000 1.047 353 A HN 0.116 nan 8.150 nan 0.000 0.487 354 P HA 0.265 nan 4.420 nan 0.000 0.276 354 P C -0.687 176.429 177.300 -0.307 0.000 1.261 354 P CA -0.250 62.709 63.100 -0.234 0.000 0.800 354 P CB 0.840 32.244 31.700 -0.493 0.000 1.066 355 V N 1.967 121.761 119.914 -0.200 0.000 2.406 355 V HA 0.126 4.246 4.120 -0.000 0.000 0.272 355 V C -0.234 175.686 176.094 -0.290 0.000 1.043 355 V CA -0.177 62.055 62.300 -0.113 0.000 0.915 355 V CB -0.517 31.360 31.823 0.091 0.000 0.988 355 V HN 0.342 nan 8.190 nan 0.000 0.466 356 Y N 5.463 125.689 120.300 -0.124 0.000 2.383 356 Y HA 0.562 5.112 4.550 -0.000 0.000 0.344 356 Y C 0.363 176.167 175.900 -0.161 0.000 0.986 356 Y CA -0.407 57.613 58.100 -0.133 0.000 1.175 356 Y CB 0.702 39.171 38.460 0.014 0.000 1.152 356 Y HN 0.429 nan 8.280 nan 0.000 0.511 357 I N 2.782 123.261 120.570 -0.152 0.000 2.562 357 I HA 0.459 4.629 4.170 -0.000 0.000 0.301 357 I C -0.170 175.952 176.117 0.008 0.000 1.003 357 I CA -0.809 60.412 61.300 -0.132 0.000 1.127 357 I CB 2.359 40.207 38.000 -0.253 0.000 1.304 357 I HN 0.561 nan 8.210 nan 0.000 0.446 358 T N 4.861 119.424 114.554 0.016 0.000 2.841 358 T HA 0.541 4.890 4.350 -0.000 0.000 0.285 358 T C -0.291 174.495 174.700 0.144 0.000 0.991 358 T CA -0.593 61.548 62.100 0.069 0.000 0.966 358 T CB 1.180 70.055 68.868 0.012 0.000 0.962 358 T HN 0.464 nan 8.240 nan 0.000 0.438 359 I N 1.036 121.725 120.570 0.198 0.000 3.176 359 I HA 0.437 4.607 4.170 -0.000 0.000 0.339 359 I C 0.844 177.075 176.117 0.189 0.000 1.505 359 I CA -0.705 60.746 61.300 0.253 0.000 0.969 359 I CB -0.225 37.951 38.000 0.295 0.000 1.636 359 I HN 0.846 nan 8.210 nan 0.000 0.523 360 G N 2.285 111.183 108.800 0.163 0.000 3.340 360 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.240 360 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.240 360 G C 0.313 175.372 174.900 0.266 0.000 1.327 360 G CA 0.139 45.370 45.100 0.217 0.000 1.170 360 G HN 0.646 nan 8.290 nan 0.000 0.520 361 D N -0.717 119.843 120.400 0.265 0.000 2.643 361 D HA 0.298 4.938 4.640 -0.000 0.000 0.244 361 D C 1.480 178.037 176.300 0.429 0.000 1.257 361 D CA -0.100 54.102 54.000 0.338 0.000 0.831 361 D CB 0.489 41.487 40.800 0.330 0.000 1.043 361 D HN 0.076 nan 8.370 nan 0.000 0.488 362 A N -0.266 122.723 122.820 0.282 0.000 2.169 362 A HA 0.534 4.854 4.320 -0.000 0.000 0.212 362 A C 1.758 179.395 177.584 0.088 0.000 1.153 362 A CA 0.925 53.089 52.037 0.212 0.000 0.756 362 A CB 0.011 19.111 19.000 0.167 0.000 0.813 362 A HN 0.550 nan 8.150 nan 0.000 0.471 363 G N -0.617 108.200 108.800 0.029 0.000 3.876 363 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.203 363 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.203 363 G C 0.442 175.138 174.900 -0.341 0.000 1.162 363 G CA 0.485 45.375 45.100 -0.351 0.000 0.903 363 G HN 1.043 nan 8.290 nan 0.000 0.390 364 N N 0.515 119.010 118.700 -0.342 0.000 1.147 364 N HA -0.366 4.373 4.740 -0.000 0.000 0.110 364 N C 0.986 176.147 175.510 -0.582 0.000 0.748 364 N CA 2.209 54.806 53.050 -0.756 0.000 0.836 364 N CB -1.510 36.235 38.487 -1.237 0.000 1.055 364 N HN 1.242 nan 8.380 nan 0.000 0.639 365 Y N -0.390 119.581 120.300 -0.548 0.000 2.676 365 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 365 Y C 1.671 177.491 175.900 -0.133 0.000 1.128 365 Y CA -0.501 57.421 58.100 -0.298 0.000 1.360 365 Y CB -0.729 37.577 38.460 -0.258 0.000 1.176 365 Y HN 0.926 nan 8.280 nan 0.000 0.518 366 G N 0.017 108.670 108.800 -0.246 0.000 2.182 366 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 366 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 366 G C -0.626 174.340 174.900 0.110 0.000 1.042 366 G CA 0.137 45.185 45.100 -0.087 0.000 0.775 366 G HN 0.417 nan 8.290 nan 0.000 0.501 367 V N 1.448 121.352 119.914 -0.016 0.000 2.531 367 V HA 0.586 4.706 4.120 -0.000 0.000 0.301 367 V C 0.226 176.328 176.094 0.012 0.000 1.034 367 V CA -1.160 61.142 62.300 0.003 0.000 0.865 367 V CB 1.920 33.657 31.823 -0.143 0.000 0.995 367 V HN 0.251 nan 8.190 nan 0.000 0.424 368 I N 3.098 123.599 120.570 -0.115 0.000 2.437 368 I HA 0.415 4.584 4.170 -0.000 0.000 0.298 368 I C -0.214 175.831 176.117 -0.120 0.000 0.984 368 I CA -0.343 60.800 61.300 -0.262 0.000 1.214 368 I CB 1.976 39.671 38.000 -0.508 0.000 1.365 368 I HN 0.577 nan 8.210 nan 0.000 0.469 369 D N 4.011 124.358 120.400 -0.089 0.000 2.313 369 D HA 0.182 4.822 4.640 -0.000 0.000 0.239 369 D C 0.829 177.168 176.300 0.064 0.000 1.142 369 D CA 0.079 54.039 54.000 -0.067 0.000 0.847 369 D CB 1.626 42.371 40.800 -0.092 0.000 1.082 369 D HN 0.559 nan 8.370 nan 0.000 0.480 370 S N 1.395 117.138 115.700 0.071 0.000 2.539 370 S HA 0.024 4.493 4.470 -0.000 0.000 0.226 370 S C 0.560 175.200 174.600 0.066 0.000 1.054 370 S CA -0.369 57.889 58.200 0.097 0.000 0.910 370 S CB 0.018 63.228 63.200 0.017 0.000 0.818 370 S HN 0.338 nan 8.310 nan 0.000 0.490 371 N N 3.031 121.760 118.700 0.048 0.000 2.438 371 N HA 0.337 5.077 4.740 -0.000 0.000 0.267 371 N C -0.213 175.283 175.510 -0.023 0.000 1.222 371 N CA 0.246 53.293 53.050 -0.006 0.000 0.930 371 N CB 0.330 38.808 38.487 -0.015 0.000 1.083 371 N HN 0.595 nan 8.380 nan 0.000 0.476 372 M N 0.306 119.811 119.600 -0.159 0.000 2.690 372 M HA 0.526 5.006 4.480 -0.000 0.000 0.302 372 M C -0.694 175.451 176.300 -0.257 0.000 1.234 372 M CA -0.983 54.134 55.300 -0.305 0.000 0.853 372 M CB 1.565 33.797 32.600 -0.613 0.000 1.748 372 M HN 0.152 nan 8.290 nan 0.000 0.469 373 I N 3.016 123.406 120.570 -0.300 0.000 2.587 373 I HA 0.033 4.202 4.170 -0.000 0.000 0.284 373 I C -0.091 175.884 176.117 -0.238 0.000 1.134 373 I CA 0.013 61.138 61.300 -0.293 0.000 1.410 373 I CB 0.455 38.223 38.000 -0.387 0.000 1.392 373 I HN 0.553 nan 8.210 nan 0.000 0.545 374 Q N 8.277 127.966 119.800 -0.185 0.000 2.290 374 Q HA 0.493 4.833 4.340 -0.000 0.000 0.259 374 Q C -2.006 173.916 176.000 -0.130 0.000 0.941 374 Q CA -1.577 54.137 55.803 -0.148 0.000 0.912 374 Q CB 1.486 30.154 28.738 -0.115 0.000 1.244 374 Q HN 0.480 nan 8.270 nan 0.000 0.441 375 P HA 0.219 nan 4.420 nan 0.000 0.287 375 P C -0.824 176.375 177.300 -0.168 0.000 1.279 375 P CA -0.741 62.282 63.100 -0.129 0.000 0.867 375 P CB 1.240 32.882 31.700 -0.098 0.000 1.127 376 Q N 2.592 122.286 119.800 -0.176 0.000 2.275 376 Q HA 0.059 4.399 4.340 -0.000 0.000 0.293 376 Q C -1.644 174.210 176.000 -0.243 0.000 1.129 376 Q CA -1.035 54.637 55.803 -0.218 0.000 0.971 376 Q CB 0.030 28.663 28.738 -0.176 0.000 1.098 376 Q HN 0.252 nan 8.270 nan 0.000 0.386 377 P HA -0.030 nan 4.420 nan 0.000 0.272 377 P C -0.302 176.747 177.300 -0.418 0.000 1.230 377 P CA -0.026 62.816 63.100 -0.428 0.000 0.788 377 P CB 0.809 32.075 31.700 -0.722 0.000 0.949 378 E N 1.505 121.552 120.200 -0.255 0.000 2.065 378 E HA -0.297 4.053 4.350 -0.000 0.000 0.201 378 E C 1.974 178.508 176.600 -0.109 0.000 1.016 378 E CA 2.150 58.472 56.400 -0.130 0.000 0.818 378 E CB -1.892 27.787 29.700 -0.034 0.000 0.749 378 E HN 0.671 nan 8.360 nan 0.000 0.453 379 Y N 0.794 121.077 120.300 -0.028 0.000 2.315 379 Y HA -0.009 4.540 4.550 -0.000 0.000 0.288 379 Y C 1.115 176.977 175.900 -0.064 0.000 1.154 379 Y CA 0.684 58.742 58.100 -0.070 0.000 1.229 379 Y CB -0.826 37.575 38.460 -0.098 0.000 0.980 379 Y HN -0.051 nan 8.280 nan 0.000 0.540 380 S N 0.651 116.258 115.700 -0.155 0.000 2.455 380 S HA 0.540 5.010 4.470 -0.000 0.000 0.278 380 S C 1.135 175.714 174.600 -0.035 0.000 1.216 380 S CA -0.073 58.094 58.200 -0.055 0.000 1.055 380 S CB 0.704 63.784 63.200 -0.200 0.000 0.939 380 S HN 0.618 nan 8.310 nan 0.000 0.494 381 A N 4.898 127.731 122.820 0.022 0.000 1.984 381 A HA 0.405 4.724 4.320 -0.000 0.000 0.214 381 A C 0.263 177.947 177.584 0.168 0.000 1.173 381 A CA 0.336 52.411 52.037 0.063 0.000 0.673 381 A CB 0.020 19.058 19.000 0.062 0.000 0.830 381 A HN 0.916 nan 8.150 nan 0.000 0.453 382 F N -0.413 119.490 119.950 -0.079 0.000 2.652 382 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 382 F C -1.467 174.242 175.800 -0.152 0.000 1.115 382 F CA -1.295 56.665 58.000 -0.067 0.000 1.053 382 F CB 0.896 39.898 39.000 0.003 0.000 1.297 382 F HN 0.230 nan 8.300 nan 0.000 0.471 383 R N 3.649 123.637 120.500 -0.854 0.000 2.668 383 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 383 R C -1.778 174.119 176.300 -0.672 0.000 1.019 383 R CA -1.040 54.609 56.100 -0.751 0.000 0.894 383 R CB 2.504 32.569 30.300 -0.390 0.000 1.228 383 R HN 0.658 nan 8.270 nan 0.000 0.460 384 E N 1.256 121.215 120.200 -0.401 0.000 2.363 384 E HA 0.495 4.845 4.350 -0.000 0.000 0.281 384 E C -1.485 175.199 176.600 0.141 0.000 0.953 384 E CA -0.951 55.396 56.400 -0.088 0.000 0.778 384 E CB 2.165 31.893 29.700 0.046 0.000 1.220 384 E HN 0.786 nan 8.360 nan 0.000 0.431 385 A N 2.762 125.686 122.820 0.174 0.000 3.078 385 A HA 0.503 4.822 4.320 -0.000 0.000 0.279 385 A C -0.643 176.998 177.584 0.094 0.000 1.594 385 A CA -0.110 52.019 52.037 0.153 0.000 1.301 385 A CB 0.048 19.127 19.000 0.131 0.000 1.162 385 A HN 0.290 nan 8.150 nan 0.000 0.585 386 S N -0.171 115.658 115.700 0.215 0.000 2.599 386 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 386 S C -0.819 173.893 174.600 0.187 0.000 1.105 386 S CA -0.406 57.899 58.200 0.174 0.000 0.899 386 S CB 0.755 64.149 63.200 0.322 0.000 1.100 386 S HN 0.405 nan 8.310 nan 0.000 0.482 387 F N 1.517 121.567 119.950 0.166 0.000 2.389 387 F HA 0.701 5.228 4.527 -0.000 0.000 0.337 387 F C 1.201 177.052 175.800 0.084 0.000 1.112 387 F CA 0.378 58.455 58.000 0.130 0.000 1.192 387 F CB 1.188 40.214 39.000 0.043 0.000 1.185 387 F HN 0.731 nan 8.300 nan 0.000 0.552 388 G N 1.032 110.049 108.800 0.362 0.000 2.340 388 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 388 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 388 G C -2.007 173.065 174.900 0.288 0.000 1.291 388 G CA -0.751 44.441 45.100 0.153 0.000 0.841 388 G HN 0.893 nan 8.290 nan 0.000 0.500 389 H N -2.422 116.708 119.070 0.101 0.000 2.960 389 H HA 0.879 5.435 4.556 -0.000 0.000 0.303 389 H C 0.119 175.533 175.328 0.144 0.000 1.412 389 H CA -0.665 55.451 56.048 0.113 0.000 1.227 389 H CB 1.663 31.450 29.762 0.041 0.000 1.912 389 H HN 1.186 nan 8.280 nan 0.000 0.583 390 G N -0.114 108.758 108.800 0.119 0.000 2.680 390 G HA2 0.582 4.541 3.960 -0.000 0.000 0.290 390 G HA3 0.582 4.541 3.960 -0.000 0.000 0.290 390 G C -1.489 173.406 174.900 -0.009 0.000 1.355 390 G CA -1.135 43.946 45.100 -0.031 0.000 0.903 390 G HN 0.464 nan 8.290 nan 0.000 0.474 391 M N 0.410 119.877 119.600 -0.221 0.000 2.446 391 M HA 0.435 4.914 4.480 -0.000 0.000 0.294 391 M C -2.022 174.258 176.300 -0.033 0.000 1.158 391 M CA -0.659 54.613 55.300 -0.047 0.000 0.899 391 M CB 2.266 34.821 32.600 -0.074 0.000 1.687 391 M HN 0.511 nan 8.290 nan 0.000 0.455 392 F N 2.670 122.623 119.950 0.006 0.000 2.676 392 F HA 0.346 4.873 4.527 -0.000 0.000 0.371 392 F C -0.484 175.339 175.800 0.037 0.000 1.141 392 F CA -0.705 57.341 58.000 0.077 0.000 1.133 392 F CB 0.483 39.582 39.000 0.164 0.000 1.376 392 F HN 0.462 nan 8.300 nan 0.000 0.491 393 D N 6.561 126.805 120.400 -0.261 0.000 2.393 393 D HA 0.239 4.879 4.640 -0.000 0.000 0.232 393 D C 0.101 176.247 176.300 -0.258 0.000 1.192 393 D CA 0.042 53.935 54.000 -0.180 0.000 0.882 393 D CB 0.497 41.223 40.800 -0.124 0.000 1.038 393 D HN 0.451 nan 8.370 nan 0.000 0.499 394 I N 4.427 124.912 120.570 -0.142 0.000 2.471 394 I HA 0.015 4.184 4.170 -0.000 0.000 0.286 394 I C 1.619 177.781 176.117 0.076 0.000 1.079 394 I CA -0.210 61.005 61.300 -0.142 0.000 1.398 394 I CB 0.973 38.948 38.000 -0.042 0.000 1.403 394 I HN 0.190 nan 8.210 nan 0.000 0.530 395 K N 4.608 125.127 120.400 0.198 0.000 2.274 395 K HA 0.275 4.595 4.320 -0.000 0.000 0.219 395 K C 0.376 177.138 176.600 0.269 0.000 1.058 395 K CA 0.679 57.120 56.287 0.257 0.000 0.920 395 K CB 0.026 32.746 32.500 0.367 0.000 1.124 395 K HN 0.550 nan 8.250 nan 0.000 0.464 396 N N 0.428 119.349 118.700 0.368 0.000 3.184 396 N HA 0.155 4.895 4.740 -0.000 0.000 0.353 396 N C 0.926 176.678 175.510 0.402 0.000 1.441 396 N CA -0.351 52.862 53.050 0.272 0.000 0.723 396 N CB 0.570 39.167 38.487 0.183 0.000 1.547 396 N HN 0.027 nan 8.380 nan 0.000 0.624 397 R N -0.632 119.951 120.500 0.139 0.000 2.313 397 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 397 R C 0.687 176.977 176.300 -0.017 0.000 0.958 397 R CA 1.111 57.154 56.100 -0.094 0.000 1.047 397 R CB -0.392 29.522 30.300 -0.644 0.000 0.955 397 R HN 0.595 nan 8.270 nan 0.000 0.481 398 T N -3.375 111.341 114.554 0.269 0.000 2.987 398 T HA 0.198 4.548 4.350 -0.000 0.000 0.248 398 T C 0.539 175.580 174.700 0.568 0.000 0.997 398 T CA -0.169 62.141 62.100 0.349 0.000 1.013 398 T CB -0.032 68.946 68.868 0.183 0.000 1.077 398 T HN 0.200 nan 8.240 nan 0.000 0.483 399 H N 0.942 120.388 119.070 0.627 0.000 2.524 399 H HA 0.757 5.313 4.556 -0.000 0.000 0.353 399 H C -1.065 174.678 175.328 0.691 0.000 1.136 399 H CA -0.866 55.632 56.048 0.751 0.000 1.193 399 H CB 2.120 32.186 29.762 0.507 0.000 1.558 399 H HN 0.443 nan 8.280 nan 0.000 0.515 400 A N 2.585 125.746 122.820 0.568 0.000 2.488 400 A HA 0.201 4.521 4.320 -0.000 0.000 0.295 400 A C -1.565 175.913 177.584 -0.177 0.000 1.045 400 A CA -0.658 51.258 52.037 -0.202 0.000 0.703 400 A CB 1.380 19.632 19.000 -1.248 0.000 1.271 400 A HN 0.878 nan 8.150 nan 0.000 0.400 401 H N 3.440 122.148 119.070 -0.603 0.000 2.638 401 H HA 0.500 5.055 4.556 -0.000 0.000 0.303 401 H C -1.558 173.497 175.328 -0.456 0.000 1.034 401 H CA -0.411 55.135 56.048 -0.836 0.000 1.225 401 H CB 0.593 29.384 29.762 -1.618 0.000 1.394 401 H HN 0.587 nan 8.280 nan 0.000 0.477 402 F N 3.916 123.541 119.950 -0.542 0.000 2.382 402 F HA 0.339 4.866 4.527 -0.000 0.000 0.331 402 F C -0.600 174.917 175.800 -0.471 0.000 1.121 402 F CA 0.092 57.943 58.000 -0.248 0.000 1.183 402 F CB 0.991 40.237 39.000 0.409 0.000 1.207 402 F HN 0.462 nan 8.300 nan 0.000 0.555 403 S N 3.103 118.001 115.700 -1.337 0.000 2.607 403 S HA 0.451 4.920 4.470 -0.000 0.000 0.273 403 S C -2.152 171.965 174.600 -0.805 0.000 1.148 403 S CA -0.713 57.005 58.200 -0.802 0.000 0.833 403 S CB 1.708 64.567 63.200 -0.568 0.000 1.130 403 S HN 0.755 nan 8.310 nan 0.000 0.470 404 W N 3.245 124.228 121.300 -0.529 0.000 2.728 404 W HA 0.447 5.107 4.660 -0.000 0.000 0.324 404 W C -1.357 174.956 176.519 -0.343 0.000 1.012 404 W CA -0.555 56.507 57.345 -0.472 0.000 1.279 404 W CB 0.745 29.914 29.460 -0.485 0.000 1.289 404 W HN 0.775 nan 8.180 nan 0.000 0.418 405 N N 5.567 123.793 118.700 -0.790 0.000 2.434 405 N HA 0.350 5.090 4.740 -0.000 0.000 0.272 405 N C -0.283 174.699 175.510 -0.879 0.000 1.040 405 N CA -0.170 52.456 53.050 -0.706 0.000 0.956 405 N CB 0.940 39.140 38.487 -0.477 0.000 1.108 405 N HN 0.524 nan 8.380 nan 0.000 0.481 406 R N 2.471 122.501 120.500 -0.784 0.000 2.531 406 R HA 0.120 4.460 4.340 -0.000 0.000 0.273 406 R C 0.869 177.066 176.300 -0.172 0.000 1.070 406 R CA -0.614 55.101 56.100 -0.643 0.000 1.112 406 R CB 0.574 30.555 30.300 -0.531 0.000 1.049 406 R HN 0.609 nan 8.270 nan 0.000 0.508 407 N N 1.326 119.961 118.700 -0.108 0.000 2.309 407 N HA -0.133 4.606 4.740 -0.000 0.000 0.182 407 N C 1.221 176.754 175.510 0.039 0.000 1.018 407 N CA 1.235 54.204 53.050 -0.135 0.000 0.876 407 N CB 0.172 38.589 38.487 -0.117 0.000 0.972 407 N HN 0.460 nan 8.380 nan 0.000 0.434 408 Q N 0.320 120.142 119.800 0.036 0.000 2.119 408 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 408 Q C 0.035 176.072 176.000 0.062 0.000 0.972 408 Q CA 0.765 56.599 55.803 0.051 0.000 0.847 408 Q CB -0.021 28.737 28.738 0.033 0.000 0.903 408 Q HN 0.358 nan 8.270 nan 0.000 0.433 409 D N 0.040 120.462 120.400 0.036 0.000 2.369 409 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 409 D C 0.409 176.716 176.300 0.011 0.000 1.271 409 D CA 0.361 54.362 54.000 0.001 0.000 0.942 409 D CB 0.133 40.891 40.800 -0.069 0.000 1.129 409 D HN 0.197 nan 8.370 nan 0.000 0.476 410 G N -0.924 107.842 108.800 -0.058 0.000 2.507 410 G HA2 0.281 4.241 3.960 -0.000 0.000 0.271 410 G HA3 0.281 4.241 3.960 -0.000 0.000 0.271 410 G C 1.258 176.018 174.900 -0.233 0.000 1.189 410 G CA -0.649 44.381 45.100 -0.116 0.000 0.859 410 G HN 0.266 nan 8.290 nan 0.000 0.542 411 V N 1.360 121.061 119.914 -0.354 0.000 2.311 411 V HA -0.318 3.802 4.120 -0.000 0.000 0.256 411 V C 2.852 178.816 176.094 -0.217 0.000 1.077 411 V CA 2.828 64.892 62.300 -0.392 0.000 1.067 411 V CB -0.575 31.079 31.823 -0.282 0.000 0.659 411 V HN 0.861 nan 8.190 nan 0.000 0.451 412 A N -1.304 121.425 122.820 -0.152 0.000 2.345 412 A HA 0.348 4.667 4.320 -0.000 0.000 0.225 412 A C 0.638 178.163 177.584 -0.097 0.000 1.243 412 A CA -0.034 51.938 52.037 -0.109 0.000 0.875 412 A CB 0.087 19.039 19.000 -0.081 0.000 0.929 412 A HN 0.287 nan 8.150 nan 0.000 0.502 413 V N 2.029 121.876 119.914 -0.113 0.000 2.389 413 V HA 0.080 4.199 4.120 -0.000 0.000 0.264 413 V C -0.041 175.980 176.094 -0.122 0.000 1.049 413 V CA -0.298 61.945 62.300 -0.095 0.000 0.932 413 V CB 0.510 32.282 31.823 -0.086 0.000 1.011 413 V HN 0.507 nan 8.190 nan 0.000 0.475 414 E N 4.145 124.293 120.200 -0.087 0.000 1.802 414 E HA 0.268 4.618 4.350 -0.000 0.000 0.265 414 E C 1.313 177.884 176.600 -0.049 0.000 1.168 414 E CA 0.054 56.398 56.400 -0.094 0.000 1.033 414 E CB 0.790 30.463 29.700 -0.045 0.000 1.095 414 E HN 0.827 nan 8.360 nan 0.000 0.436 415 A N 3.114 125.875 122.820 -0.097 0.000 2.093 415 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 415 A C 0.809 178.540 177.584 0.244 0.000 1.162 415 A CA 1.540 53.597 52.037 0.035 0.000 0.655 415 A CB -0.070 18.855 19.000 -0.126 0.000 0.805 415 A HN 0.556 nan 8.150 nan 0.000 0.461 416 D N -2.989 117.573 120.400 0.270 0.000 2.655 416 D HA 0.549 5.189 4.640 -0.000 0.000 0.229 416 D C -1.166 175.235 176.300 0.169 0.000 1.229 416 D CA 0.367 54.517 54.000 0.251 0.000 0.807 416 D CB 1.601 42.790 40.800 0.649 0.000 1.514 416 D HN 0.067 nan 8.370 nan 0.000 0.444 417 S N 1.340 117.116 115.700 0.127 0.000 2.542 417 S HA 0.708 5.178 4.470 -0.000 0.000 0.276 417 S C -2.132 172.545 174.600 0.129 0.000 1.148 417 S CA -0.506 57.753 58.200 0.098 0.000 0.886 417 S CB 1.028 64.315 63.200 0.145 0.000 1.109 417 S HN 0.392 nan 8.310 nan 0.000 0.458 418 V N 3.473 123.448 119.914 0.103 0.000 2.969 418 V HA 0.550 4.669 4.120 -0.000 0.000 0.304 418 V C -1.472 174.629 176.094 0.011 0.000 1.192 418 V CA -0.672 61.673 62.300 0.076 0.000 0.962 418 V CB 2.064 33.922 31.823 0.059 0.000 1.045 418 V HN 0.950 nan 8.190 nan 0.000 0.428 419 W N 2.900 124.200 121.300 0.001 0.000 2.390 419 W HA 0.712 5.371 4.660 -0.000 0.000 0.312 419 W C -0.586 175.691 176.519 -0.402 0.000 1.123 419 W CA -0.276 57.038 57.345 -0.052 0.000 1.202 419 W CB 1.395 30.787 29.460 -0.113 0.000 1.251 419 W HN 0.378 nan 8.180 nan 0.000 0.511 420 F N 3.770 123.744 119.950 0.041 0.000 2.415 420 F HA 0.401 4.928 4.527 -0.000 0.000 0.348 420 F C -0.338 175.569 175.800 0.178 0.000 1.119 420 F CA -0.704 57.332 58.000 0.059 0.000 1.069 420 F CB 0.505 39.637 39.000 0.221 0.000 1.124 420 F HN -0.027 nan 8.300 nan 0.000 0.472 421 F N 2.682 122.915 119.950 0.472 0.000 2.404 421 F HA 0.210 4.737 4.527 -0.000 0.000 0.354 421 F C 0.656 176.713 175.800 0.427 0.000 1.122 421 F CA -1.686 56.555 58.000 0.402 0.000 1.080 421 F CB 0.569 39.762 39.000 0.321 0.000 1.131 421 F HN 0.378 nan 8.300 nan 0.000 0.471 422 N N 3.917 122.952 118.700 0.560 0.000 2.394 422 N HA -0.097 4.643 4.740 -0.000 0.000 0.277 422 N C 1.277 176.914 175.510 0.212 0.000 1.346 422 N CA 0.058 53.201 53.050 0.155 0.000 0.910 422 N CB 0.474 38.893 38.487 -0.114 0.000 1.201 422 N HN 0.458 nan 8.380 nan 0.000 0.488 423 R N 2.114 122.726 120.500 0.187 0.000 2.226 423 R HA -0.208 4.132 4.340 -0.000 0.000 0.246 423 R C 1.251 177.587 176.300 0.060 0.000 1.161 423 R CA 1.318 57.495 56.100 0.129 0.000 0.997 423 R CB -0.731 29.639 30.300 0.118 0.000 0.870 423 R HN 0.749 nan 8.270 nan 0.000 0.465 424 H N -2.351 116.683 119.070 -0.059 0.000 2.460 424 H HA 0.013 4.569 4.556 -0.000 0.000 0.297 424 H C 1.269 176.406 175.328 -0.319 0.000 1.023 424 H CA 0.747 56.661 56.048 -0.223 0.000 1.321 424 H CB 0.087 29.649 29.762 -0.333 0.000 1.455 424 H HN 0.081 nan 8.280 nan 0.000 0.539 425 W N -0.952 120.441 121.300 0.155 0.000 2.812 425 W HA 0.159 4.818 4.660 -0.000 0.000 0.263 425 W C -0.173 176.456 176.519 0.185 0.000 1.284 425 W CA 0.032 57.468 57.345 0.151 0.000 1.430 425 W CB 0.530 30.065 29.460 0.125 0.000 1.088 425 W HN 0.127 nan 8.180 nan 0.000 0.623 426 Y N 1.395 121.805 120.300 0.182 0.000 2.580 426 Y HA 0.287 4.837 4.550 -0.000 0.000 0.305 426 Y C -2.338 173.608 175.900 0.076 0.000 1.069 426 Y CA -2.441 55.718 58.100 0.099 0.000 1.193 426 Y CB 0.576 39.102 38.460 0.111 0.000 1.126 426 Y HN -0.258 nan 8.280 nan 0.000 0.610 427 P HA -0.012 nan 4.420 nan 0.000 0.290 427 P C -0.227 176.998 177.300 -0.125 0.000 1.584 427 P CA 0.712 63.786 63.100 -0.044 0.000 0.813 427 P CB -0.260 31.398 31.700 -0.070 0.000 1.775 428 V N -0.385 119.374 119.914 -0.259 0.000 2.743 428 V HA 0.174 4.293 4.120 -0.000 0.000 0.301 428 V C 1.063 177.206 176.094 0.082 0.000 1.057 428 V CA -0.854 61.309 62.300 -0.229 0.000 1.006 428 V CB 1.057 32.550 31.823 -0.550 0.000 1.024 428 V HN 0.158 nan 8.190 nan 0.000 0.473 429 D N 2.627 123.068 120.400 0.068 0.000 2.402 429 D HA -0.047 4.593 4.640 -0.000 0.000 0.268 429 D C 0.167 176.610 176.300 0.239 0.000 1.294 429 D CA -0.054 54.020 54.000 0.122 0.000 0.945 429 D CB 0.806 41.644 40.800 0.062 0.000 1.112 429 D HN 0.790 nan 8.370 nan 0.000 0.517 430 D N 0.963 121.496 120.400 0.223 0.000 2.340 430 D HA 0.015 4.654 4.640 -0.000 0.000 0.217 430 D C 0.225 176.509 176.300 -0.026 0.000 1.081 430 D CA -0.395 53.646 54.000 0.069 0.000 0.842 430 D CB 0.131 40.742 40.800 -0.316 0.000 0.934 430 D HN -0.015 nan 8.370 nan 0.000 0.511 431 S N 0.231 115.940 115.700 0.016 0.000 2.580 431 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 431 S C 0.439 175.048 174.600 0.015 0.000 1.329 431 S CA -0.247 57.950 58.200 -0.005 0.000 1.036 431 S CB 1.009 64.212 63.200 0.005 0.000 0.919 431 S HN 0.526 nan 8.310 nan 0.000 0.515 432 T N 0.000 114.557 114.554 0.006 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.110 62.100 0.017 0.000 1.349 432 T CB 0.000 68.882 68.868 0.023 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658