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 1vbb_1_1 DATA FIRST_RESID 24 DATA SEQUENCE QDSLPDTKAS GPAHSKEVPA LTAVETGATN PLAPSDTVQT RHVVQRRSRS DATA SEQUENCE ESTIESFFAR GACVAIIEVD NEQPTTRAQK LFAMWRITYK DTVQLRRKLE DATA SEQUENCE FFTYSRFDME FTFVVTANFT NANNGHALNQ VYQIMYIPPG APTPKSWDDY DATA SEQUENCE TWQTSSNPSI FYTYGAAPAR ISVPYVGLAN AYSHFYDGFA KVPLKTDAND DATA SEQUENCE QIGDSLYSAM TVDDFGVLAV RVVNDHNPTK VTSKVRIYMK PKHVRVWCPR DATA SEQUENCE PPRAVPYYGP GVDYRNNLDP LSEKGLTTY 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 24 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 24 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 25 D N -0.302 120.096 120.400 -0.004 0.000 2.672 25 D HA 0.079 4.719 4.640 0.000 0.000 0.287 25 D C -0.246 176.050 176.300 -0.006 0.000 1.559 25 D CA 0.152 54.149 54.000 -0.005 0.000 0.796 25 D CB -0.077 40.719 40.800 -0.007 0.000 1.181 25 D HN 0.483 nan 8.370 nan 0.000 0.458 26 S N 0.085 115.782 115.700 -0.005 0.000 2.603 26 S HA 0.492 4.962 4.470 0.000 0.000 0.268 26 S C 0.597 175.194 174.600 -0.005 0.000 1.317 26 S CA -0.733 57.463 58.200 -0.007 0.000 1.012 26 S CB 1.252 64.448 63.200 -0.007 0.000 0.926 26 S HN 0.227 nan 8.310 nan 0.000 0.539 27 L N 1.616 122.835 121.223 -0.007 0.000 2.453 27 L HA 0.371 4.711 4.340 0.000 0.000 0.261 27 L C -1.946 174.924 176.870 -0.001 0.000 1.179 27 L CA -2.162 52.675 54.840 -0.005 0.000 0.813 27 L CB -0.238 41.815 42.059 -0.009 0.000 1.110 27 L HN 0.492 nan 8.230 nan 0.000 0.466 28 P HA 0.011 nan 4.420 nan 0.000 0.266 28 P C -1.166 176.142 177.300 0.014 0.000 1.195 28 P CA -0.187 62.920 63.100 0.012 0.000 0.768 28 P CB 0.284 31.992 31.700 0.014 0.000 0.838 29 D N 0.735 121.154 120.400 0.031 0.000 2.362 29 D HA 0.107 4.747 4.640 0.000 0.000 0.242 29 D C 0.232 176.563 176.300 0.052 0.000 1.132 29 D CA 0.459 54.480 54.000 0.036 0.000 0.907 29 D CB -0.019 40.843 40.800 0.103 0.000 1.195 29 D HN 0.188 nan 8.370 nan 0.000 0.429 30 T N 2.995 117.567 114.554 0.031 0.000 2.794 30 T HA 0.142 4.492 4.350 0.000 0.000 0.296 30 T C 0.468 175.258 174.700 0.149 0.000 0.949 30 T CA -0.613 61.519 62.100 0.053 0.000 1.101 30 T CB 0.574 69.451 68.868 0.014 0.000 0.905 30 T HN -0.028 nan 8.240 nan 0.000 0.516 31 K N 2.209 122.678 120.400 0.116 0.000 2.185 31 K HA 0.507 4.827 4.320 0.000 0.000 0.271 31 K C 0.178 176.830 176.600 0.087 0.000 1.013 31 K CA -0.582 55.773 56.287 0.113 0.000 0.943 31 K CB 0.982 33.511 32.500 0.047 0.000 0.998 31 K HN 0.694 nan 8.250 nan 0.000 0.468 32 A N 1.717 124.583 122.820 0.076 0.000 2.451 32 A HA 0.212 4.532 4.320 0.000 0.000 0.266 32 A C 0.162 177.762 177.584 0.026 0.000 1.119 32 A CA 0.108 52.177 52.037 0.054 0.000 0.786 32 A CB 0.055 19.081 19.000 0.043 0.000 1.061 32 A HN 0.493 nan 8.150 nan 0.000 0.503 33 S N 1.998 117.713 115.700 0.026 0.000 2.532 33 S HA 0.715 5.185 4.470 0.000 0.000 0.299 33 S C 0.353 174.962 174.600 0.016 0.000 1.105 33 S CA 0.074 58.285 58.200 0.018 0.000 1.018 33 S CB 1.066 64.277 63.200 0.018 0.000 1.021 33 S HN 1.292 nan 8.310 nan 0.000 0.483 34 G N 3.237 112.045 108.800 0.014 0.000 2.671 34 G HA2 0.692 4.652 3.960 0.000 0.000 0.275 34 G HA3 0.692 4.652 3.960 0.000 0.000 0.275 34 G C -2.780 172.130 174.900 0.016 0.000 1.368 34 G CA -1.471 43.637 45.100 0.014 0.000 1.044 34 G HN 0.593 nan 8.290 nan 0.000 0.543 35 P HA 0.441 nan 4.420 nan 0.000 0.270 35 P C -0.704 176.615 177.300 0.033 0.000 1.223 35 P CA -0.035 63.080 63.100 0.025 0.000 0.785 35 P CB 1.178 32.895 31.700 0.028 0.000 0.923 36 A N 1.087 123.931 122.820 0.039 0.000 2.449 36 A HA 0.544 4.864 4.320 0.000 0.000 0.302 36 A C -1.362 176.277 177.584 0.091 0.000 1.048 36 A CA -0.429 51.640 52.037 0.053 0.000 0.708 36 A CB 0.916 19.934 19.000 0.031 0.000 1.274 36 A HN 0.747 nan 8.150 nan 0.000 0.410 37 H N 1.056 120.127 119.070 0.002 0.000 2.607 37 H HA 0.555 5.111 4.556 0.000 0.000 0.248 37 H C -0.334 174.995 175.328 0.001 0.000 1.355 37 H CA 0.499 56.548 56.048 0.002 0.000 1.524 37 H CB 0.539 30.302 29.762 0.001 0.000 1.563 37 H HN 0.899 nan 8.280 nan 0.000 0.509 38 S N 1.946 117.710 115.700 0.107 0.000 2.697 38 S HA 0.316 4.786 4.470 0.000 0.000 0.289 38 S C 0.395 175.024 174.600 0.047 0.000 1.149 38 S CA -1.052 57.202 58.200 0.090 0.000 0.850 38 S CB 2.108 65.342 63.200 0.056 0.000 1.151 38 S HN 0.526 nan 8.310 nan 0.000 0.491 39 K N 0.224 120.650 120.400 0.043 0.000 2.486 39 K HA 0.134 4.454 4.320 0.000 0.000 0.194 39 K C -0.163 176.446 176.600 0.015 0.000 1.033 39 K CA 0.497 56.799 56.287 0.025 0.000 1.004 39 K CB -0.032 32.483 32.500 0.025 0.000 0.798 39 K HN 0.589 nan 8.250 nan 0.000 0.495 40 E N 1.310 121.519 120.200 0.015 0.000 2.223 40 E HA 0.086 4.436 4.350 0.000 0.000 0.282 40 E C -0.866 175.737 176.600 0.005 0.000 1.046 40 E CA -0.201 56.205 56.400 0.010 0.000 0.857 40 E CB 1.440 31.147 29.700 0.012 0.000 1.055 40 E HN -0.158 nan 8.360 nan 0.000 0.409 41 V N 5.935 125.850 119.914 0.003 0.000 2.271 41 V HA 0.108 4.228 4.120 0.000 0.000 0.259 41 V C -1.682 174.412 176.094 -0.000 0.000 1.030 41 V CA -1.139 61.160 62.300 -0.001 0.000 0.957 41 V CB 0.564 32.384 31.823 -0.004 0.000 1.186 41 V HN 0.603 nan 8.190 nan 0.000 0.471 42 P HA -0.152 nan 4.420 nan 0.000 0.218 42 P C 1.627 178.928 177.300 0.001 0.000 1.148 42 P CA 1.599 64.700 63.100 0.002 0.000 0.822 42 P CB 0.361 32.064 31.700 0.004 0.000 0.784 43 A N -0.826 121.994 122.820 -0.001 0.000 2.067 43 A HA -0.028 4.292 4.320 0.000 0.000 0.219 43 A C 1.306 178.889 177.584 -0.002 0.000 1.158 43 A CA 0.751 52.787 52.037 -0.002 0.000 0.661 43 A CB -0.921 18.076 19.000 -0.004 0.000 0.801 43 A HN 0.169 nan 8.150 nan 0.000 0.452 44 L N -0.798 120.423 121.223 -0.002 0.000 2.322 44 L HA 0.564 4.904 4.340 0.000 0.000 0.279 44 L C 0.324 177.194 176.870 -0.000 0.000 1.036 44 L CA -0.328 54.511 54.840 -0.002 0.000 0.807 44 L CB 1.818 43.876 42.059 -0.003 0.000 1.226 44 L HN 0.229 nan 8.230 nan 0.000 0.433 45 T N 1.157 115.711 114.554 0.000 0.000 2.648 45 T HA 0.727 5.077 4.350 0.000 0.000 0.304 45 T C -1.932 172.769 174.700 0.001 0.000 1.312 45 T CA -0.154 61.947 62.100 0.001 0.000 1.023 45 T CB 1.789 70.659 68.868 0.002 0.000 1.612 45 T HN 0.623 nan 8.240 nan 0.000 0.487 46 A N 1.835 124.657 122.820 0.002 0.000 2.745 46 A HA 0.550 4.870 4.320 0.000 0.000 0.301 46 A C 1.137 178.723 177.584 0.003 0.000 1.188 46 A CA 0.015 52.053 52.037 0.002 0.000 0.746 46 A CB 0.124 19.125 19.000 0.002 0.000 1.207 46 A HN 1.461 nan 8.150 nan 0.000 0.432 47 V N 0.162 120.078 119.914 0.002 0.000 2.982 47 V HA -0.187 3.933 4.120 0.000 0.000 0.265 47 V C 1.512 177.608 176.094 0.003 0.000 1.122 47 V CA 2.425 64.727 62.300 0.003 0.000 1.143 47 V CB -0.915 30.909 31.823 0.002 0.000 0.726 47 V HN 0.717 nan 8.190 nan 0.000 0.507 48 E N 1.976 122.178 120.200 0.003 0.000 2.160 48 E HA -0.166 4.184 4.350 0.000 0.000 0.195 48 E C 2.398 179.001 176.600 0.005 0.000 0.991 48 E CA 2.007 58.409 56.400 0.003 0.000 0.810 48 E CB -0.746 28.956 29.700 0.003 0.000 0.742 48 E HN 0.954 nan 8.360 nan 0.000 0.466 49 T N -3.278 111.280 114.554 0.006 0.000 2.977 49 T HA -0.041 4.309 4.350 0.000 0.000 0.271 49 T C 1.753 176.459 174.700 0.009 0.000 1.105 49 T CA 0.994 63.098 62.100 0.007 0.000 1.116 49 T CB -0.208 68.665 68.868 0.008 0.000 0.878 49 T HN 0.340 nan 8.240 nan 0.000 0.509 50 G N 0.737 109.542 108.800 0.009 0.000 2.176 50 G HA2 0.034 3.994 3.960 0.000 0.000 0.232 50 G HA3 0.034 3.994 3.960 0.000 0.000 0.232 50 G C 0.194 175.101 174.900 0.011 0.000 0.986 50 G CA -0.121 44.986 45.100 0.010 0.000 0.643 50 G HN 1.236 nan 8.290 nan 0.000 0.522 51 A N 0.109 122.935 122.820 0.010 0.000 2.303 51 A HA 0.799 5.119 4.320 0.000 0.000 0.317 51 A C 0.385 177.974 177.584 0.009 0.000 1.149 51 A CA 0.546 52.589 52.037 0.011 0.000 0.822 51 A CB 0.884 19.890 19.000 0.010 0.000 1.131 51 A HN 0.635 nan 8.150 nan 0.000 0.493 52 T N 2.327 116.886 114.554 0.009 0.000 2.771 52 T HA 0.174 4.524 4.350 0.000 0.000 0.291 52 T C 0.375 175.079 174.700 0.007 0.000 0.954 52 T CA -0.241 61.863 62.100 0.008 0.000 1.045 52 T CB 0.185 69.058 68.868 0.008 0.000 0.917 52 T HN 0.639 nan 8.240 nan 0.000 0.484 53 N N 4.572 123.275 118.700 0.006 0.000 2.434 53 N HA 0.084 4.825 4.740 0.000 0.000 0.268 53 N C -1.863 173.651 175.510 0.005 0.000 1.256 53 N CA -1.691 51.362 53.050 0.005 0.000 0.914 53 N CB 0.735 39.224 38.487 0.004 0.000 1.088 53 N HN 0.276 nan 8.380 nan 0.000 0.478 54 P HA 0.098 nan 4.420 nan 0.000 0.246 54 P C -0.317 176.986 177.300 0.006 0.000 1.686 54 P CA 0.167 63.271 63.100 0.006 0.000 0.867 54 P CB -0.196 31.508 31.700 0.007 0.000 1.733 55 L N 0.038 121.264 121.223 0.005 0.000 2.399 55 L HA 0.587 4.927 4.340 0.000 0.000 0.266 55 L C 0.758 177.631 176.870 0.005 0.000 1.114 55 L CA -0.810 54.034 54.840 0.005 0.000 0.804 55 L CB 0.932 42.994 42.059 0.005 0.000 1.146 55 L HN 0.034 nan 8.230 nan 0.000 0.451 56 A N 2.823 125.647 122.820 0.006 0.000 2.354 56 A HA 0.677 4.997 4.320 0.000 0.000 0.321 56 A C -1.877 175.712 177.584 0.007 0.000 1.125 56 A CA -1.535 50.507 52.037 0.007 0.000 0.799 56 A CB 1.071 20.077 19.000 0.010 0.000 1.293 56 A HN 0.556 nan 8.150 nan 0.000 0.452 57 P HA -0.223 nan 4.420 nan 0.000 0.218 57 P C 1.365 178.670 177.300 0.009 0.000 1.152 57 P CA 2.298 65.402 63.100 0.007 0.000 0.857 57 P CB -0.121 31.583 31.700 0.006 0.000 0.787 58 S N -1.576 114.131 115.700 0.012 0.000 2.547 58 S HA -0.088 4.382 4.470 0.000 0.000 0.235 58 S C 1.392 175.999 174.600 0.011 0.000 0.980 58 S CA 0.799 59.007 58.200 0.014 0.000 0.941 58 S CB -0.812 62.399 63.200 0.018 0.000 0.763 58 S HN 0.139 nan 8.310 nan 0.000 0.532 59 D N 1.793 122.198 120.400 0.009 0.000 2.323 59 D HA 0.025 4.665 4.640 0.000 0.000 0.209 59 D C 1.833 178.136 176.300 0.005 0.000 0.973 59 D CA 1.626 55.630 54.000 0.007 0.000 0.874 59 D CB 0.192 40.996 40.800 0.006 0.000 0.930 59 D HN 0.755 nan 8.370 nan 0.000 0.521 60 T N -2.912 111.645 114.554 0.005 0.000 2.992 60 T HA 0.221 4.572 4.350 0.000 0.000 0.255 60 T C 0.546 175.248 174.700 0.003 0.000 0.938 60 T CA -0.187 61.915 62.100 0.003 0.000 0.895 60 T CB 0.224 69.093 68.868 0.002 0.000 1.221 60 T HN -0.044 nan 8.240 nan 0.000 0.512 61 V N -0.814 119.103 119.914 0.005 0.000 3.040 61 V HA 0.614 4.734 4.120 0.000 0.000 0.312 61 V C -1.039 175.060 176.094 0.009 0.000 1.115 61 V CA -1.360 60.943 62.300 0.006 0.000 0.998 61 V CB 1.958 33.784 31.823 0.005 0.000 1.042 61 V HN 0.242 nan 8.190 nan 0.000 0.433 62 Q N 2.156 121.962 119.800 0.009 0.000 2.289 62 Q HA 0.431 4.771 4.340 0.000 0.000 0.273 62 Q C 0.115 176.123 176.000 0.013 0.000 1.029 62 Q CA 0.279 56.089 55.803 0.012 0.000 0.896 62 Q CB 1.021 29.766 28.738 0.012 0.000 1.182 62 Q HN 1.018 nan 8.270 nan 0.000 0.385 63 T N 0.039 114.603 114.554 0.018 0.000 2.932 63 T HA 0.664 5.014 4.350 0.000 0.000 0.289 63 T C -0.178 174.541 174.700 0.031 0.000 1.039 63 T CA -1.186 60.927 62.100 0.021 0.000 1.024 63 T CB 1.629 70.511 68.868 0.024 0.000 1.090 63 T HN 0.659 nan 8.240 nan 0.000 0.496 64 R N 0.052 120.571 120.500 0.032 0.000 2.608 64 R HA 0.542 4.882 4.340 0.000 0.000 0.255 64 R C -0.473 175.880 176.300 0.089 0.000 1.086 64 R CA -0.871 55.259 56.100 0.049 0.000 1.125 64 R CB 0.188 30.506 30.300 0.030 0.000 1.193 64 R HN 0.744 nan 8.270 nan 0.000 0.553 65 H N 0.363 119.433 119.070 -0.001 0.000 2.742 65 H HA 0.294 4.850 4.556 0.000 0.000 0.302 65 H C -1.214 174.113 175.328 -0.002 0.000 1.069 65 H CA -0.351 55.697 56.048 -0.001 0.000 1.446 65 H CB 0.758 30.519 29.762 -0.001 0.000 1.462 65 H HN 0.331 nan 8.280 nan 0.000 0.499 66 V N 6.890 126.604 119.914 -0.332 0.000 2.409 66 V HA 0.151 4.271 4.120 0.000 0.000 0.291 66 V C -0.322 175.501 176.094 -0.452 0.000 1.020 66 V CA -1.003 61.093 62.300 -0.340 0.000 0.848 66 V CB 1.758 33.499 31.823 -0.136 0.000 0.990 66 V HN 0.603 nan 8.190 nan 0.000 0.430 67 V N 4.865 124.527 119.914 -0.419 0.000 2.397 67 V HA 0.164 4.284 4.120 0.000 0.000 0.262 67 V C 0.339 176.363 176.094 -0.116 0.000 1.047 67 V CA -0.126 62.037 62.300 -0.229 0.000 1.003 67 V CB 0.981 32.718 31.823 -0.143 0.000 1.037 67 V HN 0.932 nan 8.190 nan 0.000 0.480 68 Q N 4.974 124.730 119.800 -0.073 0.000 2.288 68 Q HA 0.287 4.627 4.340 0.000 0.000 0.258 68 Q C 0.734 176.716 176.000 -0.029 0.000 0.957 68 Q CA 0.394 56.169 55.803 -0.045 0.000 0.919 68 Q CB 0.850 29.570 28.738 -0.030 0.000 1.185 68 Q HN 0.591 nan 8.270 nan 0.000 0.408 69 R N 2.562 123.045 120.500 -0.028 0.000 2.335 69 R HA 0.265 4.605 4.340 0.000 0.000 0.210 69 R C 0.046 176.336 176.300 -0.017 0.000 0.892 69 R CA -0.271 55.816 56.100 -0.020 0.000 1.048 69 R CB 0.602 30.890 30.300 -0.021 0.000 1.067 69 R HN 0.453 nan 8.270 nan 0.000 0.524 70 R N 1.324 121.813 120.500 -0.018 0.000 2.734 70 R HA 0.060 4.400 4.340 0.000 0.000 0.266 70 R C 0.188 176.480 176.300 -0.014 0.000 1.044 70 R CA 0.643 56.733 56.100 -0.016 0.000 1.128 70 R CB 0.660 30.949 30.300 -0.017 0.000 1.010 70 R HN 0.064 nan 8.270 nan 0.000 0.461 71 S N 0.378 116.069 115.700 -0.014 0.000 2.607 71 S HA 0.365 4.835 4.470 0.000 0.000 0.273 71 S C -0.223 174.368 174.600 -0.016 0.000 1.148 71 S CA -1.122 57.069 58.200 -0.014 0.000 0.833 71 S CB 1.948 65.141 63.200 -0.012 0.000 1.130 71 S HN 0.635 nan 8.310 nan 0.000 0.470 72 R N 1.346 121.836 120.500 -0.017 0.000 2.568 72 R HA 0.190 4.530 4.340 0.000 0.000 0.288 72 R C 1.693 177.981 176.300 -0.020 0.000 1.077 72 R CA 0.469 56.557 56.100 -0.021 0.000 1.102 72 R CB -0.197 30.088 30.300 -0.025 0.000 1.278 72 R HN 0.822 nan 8.270 nan 0.000 0.560 73 S N 0.562 116.253 115.700 -0.016 0.000 2.370 73 S HA -0.246 4.224 4.470 0.000 0.000 0.226 73 S C 1.773 176.366 174.600 -0.011 0.000 1.033 73 S CA 1.201 59.393 58.200 -0.013 0.000 1.011 73 S CB -0.026 63.167 63.200 -0.011 0.000 0.852 73 S HN 0.437 nan 8.310 nan 0.000 0.457 74 E N 1.072 121.265 120.200 -0.012 0.000 2.435 74 E HA 0.012 4.362 4.350 0.000 0.000 0.195 74 E C 1.129 177.729 176.600 0.001 0.000 1.029 74 E CA 0.714 57.109 56.400 -0.008 0.000 0.865 74 E CB 0.062 29.755 29.700 -0.011 0.000 0.833 74 E HN 0.798 nan 8.360 nan 0.000 0.510 75 S N -0.241 115.452 115.700 -0.012 0.000 2.572 75 S HA 0.020 4.490 4.470 0.000 0.000 0.228 75 S C 0.703 175.276 174.600 -0.045 0.000 0.963 75 S CA -0.190 57.993 58.200 -0.029 0.000 0.939 75 S CB -0.086 63.077 63.200 -0.062 0.000 0.804 75 S HN 0.172 nan 8.310 nan 0.000 0.480 76 T N 0.232 114.774 114.554 -0.019 0.000 2.900 76 T HA 0.303 4.653 4.350 0.000 0.000 0.307 76 T C 1.488 176.193 174.700 0.007 0.000 1.065 76 T CA -0.749 61.339 62.100 -0.020 0.000 1.105 76 T CB 0.166 69.028 68.868 -0.010 0.000 0.979 76 T HN -0.003 nan 8.240 nan 0.000 0.544 77 I N 0.882 121.450 120.570 -0.003 0.000 2.194 77 I HA -0.153 4.018 4.170 0.000 0.000 0.246 77 I C 2.537 178.779 176.117 0.208 0.000 1.093 77 I CA 1.728 63.075 61.300 0.077 0.000 1.355 77 I CB -1.564 36.422 38.000 -0.024 0.000 1.046 77 I HN 0.833 nan 8.210 nan 0.000 0.413 78 E N 1.112 121.376 120.200 0.107 0.000 2.051 78 E HA -0.156 4.194 4.350 0.000 0.000 0.192 78 E C 2.346 178.992 176.600 0.077 0.000 0.991 78 E CA 1.851 58.306 56.400 0.092 0.000 0.799 78 E CB -0.090 29.632 29.700 0.037 0.000 0.748 78 E HN 0.333 nan 8.360 nan 0.000 0.449 79 S N -0.308 115.422 115.700 0.050 0.000 2.399 79 S HA -0.112 4.358 4.470 0.000 0.000 0.231 79 S C 1.598 176.205 174.600 0.011 0.000 1.022 79 S CA 0.922 59.134 58.200 0.020 0.000 0.983 79 S CB -0.440 62.768 63.200 0.012 0.000 0.803 79 S HN 0.382 nan 8.310 nan 0.000 0.480 80 F N 1.274 121.129 119.950 -0.159 0.000 2.186 80 F HA 0.030 4.557 4.527 0.000 0.000 0.299 80 F C 1.266 176.815 175.800 -0.418 0.000 1.090 80 F CA 1.085 58.890 58.000 -0.325 0.000 1.307 80 F CB -0.209 38.516 39.000 -0.459 0.000 1.019 80 F HN 0.135 nan 8.300 nan 0.000 0.489 81 F N 0.096 119.974 119.950 -0.120 0.000 2.749 81 F HA 0.366 4.893 4.527 0.000 0.000 0.300 81 F C 1.706 177.374 175.800 -0.220 0.000 1.103 81 F CA 0.275 58.132 58.000 -0.238 0.000 1.342 81 F CB -0.912 37.982 39.000 -0.176 0.000 1.098 81 F HN -0.053 nan 8.300 nan 0.000 0.586 82 A N 1.176 123.979 122.820 -0.029 0.000 3.046 82 A HA 0.390 4.710 4.320 0.000 0.000 0.259 82 A C 0.253 177.781 177.584 -0.093 0.000 1.843 82 A CA 0.323 52.323 52.037 -0.062 0.000 1.451 82 A CB -0.910 18.061 19.000 -0.048 0.000 1.025 82 A HN 0.205 nan 8.150 nan 0.000 0.625 83 R N -0.284 120.151 120.500 -0.107 0.000 2.536 83 R HA 0.465 4.805 4.340 0.000 0.000 0.269 83 R C -0.097 176.138 176.300 -0.108 0.000 1.113 83 R CA 0.258 56.291 56.100 -0.113 0.000 0.948 83 R CB 1.247 31.465 30.300 -0.136 0.000 1.237 83 R HN 0.419 nan 8.270 nan 0.000 0.441 84 G N 2.215 110.957 108.800 -0.097 0.000 2.396 84 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 84 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 84 G C -0.566 174.350 174.900 0.028 0.000 1.106 84 G CA 0.098 45.157 45.100 -0.068 0.000 1.055 84 G HN 0.632 nan 8.290 nan 0.000 0.424 85 A N 2.628 125.448 122.820 0.000 0.000 2.290 85 A HA 0.458 4.778 4.320 0.000 0.000 0.310 85 A C 0.505 178.061 177.584 -0.047 0.000 1.202 85 A CA -0.545 51.503 52.037 0.018 0.000 0.837 85 A CB 0.757 19.725 19.000 -0.053 0.000 1.139 85 A HN 0.944 nan 8.150 nan 0.000 0.509 86 C N 4.039 123.272 119.300 -0.111 0.000 2.662 86 C HA 0.301 4.761 4.460 0.000 0.000 0.402 86 C C 1.604 176.406 174.990 -0.313 0.000 1.397 86 C CA 0.460 59.173 59.018 -0.508 0.000 1.575 86 C CB -1.817 25.669 27.740 -0.423 0.000 2.406 86 C HN 0.996 nan 8.230 nan 0.000 0.609 87 V N 3.682 123.400 119.914 -0.327 0.000 3.661 87 V HA 0.574 4.694 4.120 0.000 0.000 0.271 87 V C 0.721 176.698 176.094 -0.195 0.000 1.315 87 V CA 0.831 63.048 62.300 -0.139 0.000 1.072 87 V CB -0.784 31.056 31.823 0.028 0.000 0.830 87 V HN 1.153 nan 8.190 nan 0.000 0.443 88 A N 0.106 122.653 122.820 -0.455 0.000 2.589 88 A HA 0.807 5.127 4.320 0.000 0.000 0.296 88 A C -1.229 176.049 177.584 -0.510 0.000 1.062 88 A CA -0.488 51.185 52.037 -0.606 0.000 0.686 88 A CB 1.362 19.492 19.000 -1.450 0.000 1.282 88 A HN 0.263 nan 8.150 nan 0.000 0.404 89 I N 2.946 123.299 120.570 -0.361 0.000 2.428 89 I HA 0.303 4.473 4.170 0.000 0.000 0.279 89 I C -0.811 175.187 176.117 -0.198 0.000 1.040 89 I CA -0.138 61.016 61.300 -0.244 0.000 1.171 89 I CB 0.906 38.817 38.000 -0.148 0.000 1.312 89 I HN 0.477 nan 8.210 nan 0.000 0.470 90 I N 5.480 125.934 120.570 -0.193 0.000 2.325 90 I HA 0.220 4.390 4.170 0.000 0.000 0.291 90 I C 0.421 176.519 176.117 -0.032 0.000 1.019 90 I CA -0.202 61.041 61.300 -0.094 0.000 1.302 90 I CB 1.048 39.012 38.000 -0.060 0.000 1.401 90 I HN 0.592 nan 8.210 nan 0.000 0.485 91 E N 6.640 126.836 120.200 -0.006 0.000 2.156 91 E HA 0.537 4.887 4.350 0.000 0.000 0.279 91 E C -1.673 174.946 176.600 0.033 0.000 0.965 91 E CA -0.616 55.790 56.400 0.010 0.000 0.789 91 E CB 2.210 31.910 29.700 -0.001 0.000 1.098 91 E HN 0.417 nan 8.360 nan 0.000 0.397 92 V N 4.531 124.479 119.914 0.056 0.000 2.638 92 V HA 0.346 4.466 4.120 0.000 0.000 0.306 92 V C -1.424 174.695 176.094 0.043 0.000 1.052 92 V CA -0.715 61.625 62.300 0.066 0.000 0.885 92 V CB 2.024 33.925 31.823 0.130 0.000 0.999 92 V HN 0.782 nan 8.190 nan 0.000 0.424 93 D N 4.365 124.764 120.400 -0.001 0.000 2.229 93 D HA 0.332 4.972 4.640 0.000 0.000 0.249 93 D C -0.559 175.685 176.300 -0.094 0.000 1.027 93 D CA -0.013 53.965 54.000 -0.036 0.000 0.923 93 D CB 1.733 42.506 40.800 -0.045 0.000 1.174 93 D HN 0.681 nan 8.370 nan 0.000 0.443 94 N N 1.506 120.139 118.700 -0.112 0.000 2.524 94 N HA 0.185 4.925 4.740 0.000 0.000 0.261 94 N C -1.180 174.256 175.510 -0.123 0.000 0.998 94 N CA -0.299 52.643 53.050 -0.180 0.000 0.915 94 N CB 1.301 39.670 38.487 -0.197 0.000 1.187 94 N HN 0.498 nan 8.380 nan 0.000 0.507 95 E N 1.843 121.948 120.200 -0.157 0.000 2.447 95 E HA 0.105 4.455 4.350 0.000 0.000 0.279 95 E C -1.146 175.281 176.600 -0.289 0.000 1.053 95 E CA -0.917 55.404 56.400 -0.131 0.000 0.840 95 E CB 0.858 30.491 29.700 -0.111 0.000 1.409 95 E HN 0.159 nan 8.360 nan 0.000 0.461 96 Q N 1.298 120.803 119.800 -0.491 0.000 2.362 96 Q HA 0.052 4.392 4.340 0.000 0.000 0.305 96 Q C -1.949 173.804 176.000 -0.413 0.000 1.120 96 Q CA -0.808 54.461 55.803 -0.890 0.000 1.011 96 Q CB 0.044 28.449 28.738 -0.556 0.000 1.048 96 Q HN 0.236 nan 8.270 nan 0.000 0.386 97 P HA -0.057 nan 4.420 nan 0.000 0.257 97 P C 0.084 177.356 177.300 -0.047 0.000 1.227 97 P CA 0.257 63.315 63.100 -0.071 0.000 0.981 97 P CB 0.230 31.985 31.700 0.091 0.000 1.044 98 T N -0.185 114.339 114.554 -0.050 0.000 4.143 98 T HA 0.287 4.637 4.350 0.000 0.000 0.317 98 T C 0.225 174.931 174.700 0.010 0.000 1.184 98 T CA 0.152 62.236 62.100 -0.027 0.000 0.934 98 T CB 0.050 68.896 68.868 -0.036 0.000 2.144 98 T HN 0.234 nan 8.240 nan 0.000 0.495 99 T N 1.204 115.766 114.554 0.013 0.000 3.477 99 T HA 0.445 4.795 4.350 0.000 0.000 0.277 99 T C -1.106 173.607 174.700 0.022 0.000 1.090 99 T CA -0.861 61.256 62.100 0.027 0.000 1.635 99 T CB -0.651 68.233 68.868 0.027 0.000 0.817 99 T HN 1.017 nan 8.240 nan 0.000 0.609 100 R N 0.805 121.318 120.500 0.023 0.000 2.825 100 R HA 0.617 4.958 4.340 0.000 0.000 0.274 100 R C -0.914 175.396 176.300 0.015 0.000 1.026 100 R CA -1.003 55.107 56.100 0.017 0.000 0.867 100 R CB 0.321 30.625 30.300 0.007 0.000 1.268 100 R HN 0.349 nan 8.270 nan 0.000 0.491 101 A N 2.127 124.954 122.820 0.010 0.000 2.532 101 A HA 0.066 4.386 4.320 0.000 0.000 0.269 101 A C -0.125 177.453 177.584 -0.011 0.000 1.079 101 A CA 0.633 52.670 52.037 0.001 0.000 0.800 101 A CB -0.116 18.881 19.000 -0.005 0.000 1.000 101 A HN 0.594 nan 8.150 nan 0.000 0.522 102 Q N 1.113 120.904 119.800 -0.014 0.000 2.712 102 Q HA 0.467 4.807 4.340 0.000 0.000 0.267 102 Q C -0.315 175.650 176.000 -0.057 0.000 1.062 102 Q CA -0.830 54.957 55.803 -0.027 0.000 0.888 102 Q CB 1.487 30.216 28.738 -0.014 0.000 1.374 102 Q HN 0.668 nan 8.270 nan 0.000 0.498 103 K N 0.894 121.261 120.400 -0.055 0.000 2.981 103 K HA 0.281 4.601 4.320 0.000 0.000 0.213 103 K C 0.724 177.302 176.600 -0.038 0.000 1.154 103 K CA 0.026 56.272 56.287 -0.069 0.000 1.111 103 K CB 0.260 32.733 32.500 -0.045 0.000 0.975 103 K HN 0.371 nan 8.250 nan 0.000 0.462 104 L N 0.725 121.947 121.223 -0.001 0.000 2.362 104 L HA -0.010 4.330 4.340 0.000 0.000 0.219 104 L C 0.471 177.471 176.870 0.216 0.000 1.134 104 L CA 0.950 55.803 54.840 0.021 0.000 0.807 104 L CB -0.310 41.747 42.059 -0.002 0.000 0.927 104 L HN 0.253 nan 8.230 nan 0.000 0.447 105 F N -1.993 118.026 119.950 0.115 0.000 2.668 105 F HA 0.793 5.320 4.527 0.000 0.000 0.309 105 F C -0.918 174.989 175.800 0.180 0.000 1.117 105 F CA -1.286 56.818 58.000 0.173 0.000 0.951 105 F CB 1.004 40.197 39.000 0.321 0.000 1.323 105 F HN -0.309 nan 8.300 nan 0.000 0.451 106 A N 3.161 126.135 122.820 0.256 0.000 2.498 106 A HA 0.899 5.219 4.320 0.000 0.000 0.298 106 A C -1.461 176.295 177.584 0.287 0.000 1.075 106 A CA -0.997 51.106 52.037 0.111 0.000 0.714 106 A CB 1.871 20.930 19.000 0.098 0.000 1.299 106 A HN 0.873 nan 8.150 nan 0.000 0.407 107 M N 0.859 120.582 119.600 0.206 0.000 2.395 107 M HA 0.468 4.948 4.480 0.000 0.000 0.307 107 M C -1.420 175.042 176.300 0.270 0.000 1.091 107 M CA 0.028 55.477 55.300 0.248 0.000 0.919 107 M CB 2.316 35.036 32.600 0.201 0.000 1.662 107 M HN 0.780 nan 8.290 nan 0.000 0.440 108 W N 4.025 125.373 121.300 0.079 0.000 2.683 108 W HA 0.501 5.161 4.660 0.000 0.000 0.329 108 W C -0.932 175.621 176.519 0.057 0.000 1.037 108 W CA -0.645 56.734 57.345 0.056 0.000 1.232 108 W CB 1.104 30.600 29.460 0.061 0.000 1.390 108 W HN 0.462 nan 8.180 nan 0.000 0.465 109 R N 6.417 126.603 120.500 -0.523 0.000 2.370 109 R HA 0.198 4.538 4.340 0.000 0.000 0.309 109 R C -0.144 175.415 176.300 -1.234 0.000 1.059 109 R CA -0.420 55.316 56.100 -0.607 0.000 0.981 109 R CB 0.248 30.312 30.300 -0.393 0.000 0.972 109 R HN 0.612 nan 8.270 nan 0.000 0.437 110 I N 2.182 122.212 120.570 -0.900 0.000 2.587 110 I HA -0.043 4.127 4.170 0.000 0.000 0.284 110 I C 1.078 176.882 176.117 -0.523 0.000 1.134 110 I CA 1.063 61.770 61.300 -0.988 0.000 1.410 110 I CB 0.369 38.187 38.000 -0.303 0.000 1.392 110 I HN 0.465 nan 8.210 nan 0.000 0.545 111 T N 4.680 118.965 114.554 -0.448 0.000 2.830 111 T HA 0.324 4.674 4.350 0.000 0.000 0.322 111 T C -0.035 174.696 174.700 0.052 0.000 1.501 111 T CA -0.566 61.425 62.100 -0.183 0.000 1.036 111 T CB 0.834 69.541 68.868 -0.270 0.000 1.379 111 T HN 0.428 nan 8.240 nan 0.000 0.493 112 Y N 0.946 121.265 120.300 0.031 0.000 2.457 112 Y HA 0.558 5.108 4.550 0.000 0.000 0.263 112 Y C 1.421 177.302 175.900 -0.032 0.000 1.164 112 Y CA -0.242 57.865 58.100 0.012 0.000 1.274 112 Y CB -0.210 38.219 38.460 -0.052 0.000 1.097 112 Y HN 0.412 nan 8.280 nan 0.000 0.523 113 K N 0.394 120.705 120.400 -0.149 0.000 2.404 113 K HA 0.022 4.342 4.320 0.000 0.000 0.194 113 K C 0.193 176.752 176.600 -0.068 0.000 1.023 113 K CA 0.307 56.506 56.287 -0.147 0.000 1.094 113 K CB 0.189 32.512 32.500 -0.295 0.000 0.841 113 K HN 0.253 nan 8.250 nan 0.000 0.523 114 D N 0.326 120.747 120.400 0.035 0.000 2.348 114 D HA -0.011 4.629 4.640 0.000 0.000 0.211 114 D C 0.298 176.620 176.300 0.036 0.000 0.998 114 D CA 0.761 54.797 54.000 0.059 0.000 0.873 114 D CB 0.530 41.429 40.800 0.165 0.000 0.925 114 D HN -0.056 nan 8.370 nan 0.000 0.524 115 T N -0.774 113.799 114.554 0.032 0.000 2.942 115 T HA 0.339 4.689 4.350 0.000 0.000 0.289 115 T C 1.458 176.179 174.700 0.033 0.000 1.044 115 T CA -0.686 61.430 62.100 0.026 0.000 1.023 115 T CB 2.492 71.367 68.868 0.011 0.000 1.123 115 T HN -0.173 nan 8.240 nan 0.000 0.512 116 V N 0.370 120.330 119.914 0.076 0.000 2.922 116 V HA 0.099 4.219 4.120 0.000 0.000 0.242 116 V C 1.979 178.175 176.094 0.169 0.000 1.094 116 V CA 0.508 62.900 62.300 0.153 0.000 1.106 116 V CB -0.789 31.197 31.823 0.272 0.000 0.799 116 V HN 0.762 nan 8.190 nan 0.000 0.474 117 Q N 0.323 120.188 119.800 0.107 0.000 2.030 117 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 117 Q C 2.274 178.317 176.000 0.072 0.000 0.986 117 Q CA 2.336 58.190 55.803 0.086 0.000 0.843 117 Q CB -0.366 28.395 28.738 0.039 0.000 0.904 117 Q HN 0.598 nan 8.270 nan 0.000 0.420 118 L N 0.948 122.192 121.223 0.036 0.000 2.093 118 L HA -0.146 4.195 4.340 0.000 0.000 0.208 118 L C 2.369 179.247 176.870 0.014 0.000 1.085 118 L CA 1.652 56.500 54.840 0.012 0.000 0.755 118 L CB -0.497 41.542 42.059 -0.033 0.000 0.904 118 L HN 0.073 nan 8.230 nan 0.000 0.435 119 R N -0.548 119.976 120.500 0.040 0.000 2.096 119 R HA -0.234 4.106 4.340 0.000 0.000 0.240 119 R C 2.573 178.949 176.300 0.127 0.000 1.139 119 R CA 1.959 58.079 56.100 0.033 0.000 0.952 119 R CB -0.339 29.965 30.300 0.007 0.000 0.854 119 R HN 0.358 nan 8.270 nan 0.000 0.436 120 R N 0.491 121.149 120.500 0.263 0.000 2.096 120 R HA -0.118 4.222 4.340 0.000 0.000 0.235 120 R C 2.080 178.598 176.300 0.363 0.000 1.127 120 R CA 1.730 58.025 56.100 0.325 0.000 0.968 120 R CB 0.016 30.488 30.300 0.287 0.000 0.861 120 R HN 0.235 nan 8.270 nan 0.000 0.440 121 K N 0.267 120.892 120.400 0.375 0.000 2.026 121 K HA -0.113 4.207 4.320 0.000 0.000 0.208 121 K C 2.150 179.218 176.600 0.780 0.000 1.048 121 K CA 1.256 57.876 56.287 0.555 0.000 0.929 121 K CB -0.165 32.435 32.500 0.168 0.000 0.713 121 K HN 0.173 nan 8.250 nan 0.000 0.439 122 L N 1.159 122.684 121.223 0.503 0.000 2.131 122 L HA -0.185 4.155 4.340 0.000 0.000 0.210 122 L C 1.697 178.790 176.870 0.372 0.000 1.092 122 L CA 1.245 56.268 54.840 0.305 0.000 0.759 122 L CB -0.235 41.524 42.059 -0.500 0.000 0.903 122 L HN 0.241 nan 8.230 nan 0.000 0.435 123 E N -0.764 119.622 120.200 0.310 0.000 2.512 123 E HA -0.095 4.255 4.350 0.000 0.000 0.195 123 E C 1.497 178.281 176.600 0.306 0.000 1.083 123 E CA 0.063 56.724 56.400 0.436 0.000 0.873 123 E CB 0.076 30.024 29.700 0.414 0.000 0.897 123 E HN 0.393 nan 8.360 nan 0.000 0.514 124 F N -0.091 119.889 119.950 0.050 0.000 2.604 124 F HA -0.008 4.520 4.527 0.000 0.000 0.298 124 F C 0.374 175.744 175.800 -0.716 0.000 1.131 124 F CA 0.715 58.455 58.000 -0.434 0.000 1.457 124 F CB 0.240 38.717 39.000 -0.872 0.000 1.095 124 F HN -0.098 nan 8.300 nan 0.000 0.574 125 F N -1.757 118.502 119.950 0.514 0.000 2.551 125 F HA 0.307 4.835 4.527 0.000 0.000 0.316 125 F C 1.201 177.248 175.800 0.412 0.000 1.089 125 F CA -1.097 57.149 58.000 0.410 0.000 0.915 125 F CB 0.940 40.195 39.000 0.425 0.000 1.186 125 F HN -0.436 nan 8.300 nan 0.000 0.456 126 T N -0.030 114.727 114.554 0.338 0.000 2.809 126 T HA -0.045 4.305 4.350 0.000 0.000 0.260 126 T C -0.390 174.157 174.700 -0.255 0.000 1.039 126 T CA 1.459 63.575 62.100 0.025 0.000 1.141 126 T CB -0.201 68.432 68.868 -0.391 0.000 0.869 126 T HN 0.308 nan 8.240 nan 0.000 0.437 127 Y N 0.807 121.240 120.300 0.222 0.000 2.499 127 Y HA 0.615 5.165 4.550 0.000 0.000 0.347 127 Y C 0.160 176.188 175.900 0.213 0.000 0.987 127 Y CA -1.623 56.539 58.100 0.104 0.000 1.044 127 Y CB 1.807 40.361 38.460 0.157 0.000 1.245 127 Y HN 0.044 nan 8.280 nan 0.000 0.461 128 S N 1.760 117.660 115.700 0.334 0.000 2.618 128 S HA 0.853 5.323 4.470 0.000 0.000 0.277 128 S C -1.364 173.424 174.600 0.313 0.000 1.138 128 S CA -1.150 57.311 58.200 0.435 0.000 0.844 128 S CB 2.876 66.431 63.200 0.591 0.000 1.127 128 S HN 0.759 nan 8.310 nan 0.000 0.474 129 R N 0.613 121.232 120.500 0.197 0.000 2.522 129 R HA 0.674 5.014 4.340 0.000 0.000 0.283 129 R C -1.950 174.312 176.300 -0.063 0.000 1.074 129 R CA -0.681 55.274 56.100 -0.241 0.000 0.925 129 R CB 1.009 31.197 30.300 -0.187 0.000 1.205 129 R HN 0.841 nan 8.270 nan 0.000 0.436 130 F N -0.418 119.611 119.950 0.132 0.000 2.770 130 F HA 0.459 4.986 4.527 0.000 0.000 0.313 130 F C -1.442 174.520 175.800 0.270 0.000 1.154 130 F CA -1.380 56.717 58.000 0.162 0.000 0.923 130 F CB 0.746 39.795 39.000 0.083 0.000 1.301 130 F HN 0.188 nan 8.300 nan 0.000 0.449 131 D N 1.425 122.125 120.400 0.501 0.000 2.283 131 D HA 0.495 5.135 4.640 0.000 0.000 0.248 131 D C -0.938 175.579 176.300 0.362 0.000 1.072 131 D CA 0.005 54.248 54.000 0.405 0.000 0.929 131 D CB 1.829 42.874 40.800 0.409 0.000 1.182 131 D HN 0.606 nan 8.370 nan 0.000 0.433 132 M N 1.407 121.171 119.600 0.273 0.000 2.253 132 M HA 0.177 4.657 4.480 0.000 0.000 0.314 132 M C -0.943 175.386 176.300 0.047 0.000 1.019 132 M CA -0.476 54.901 55.300 0.127 0.000 0.932 132 M CB 1.632 34.348 32.600 0.194 0.000 1.606 132 M HN 0.159 nan 8.290 nan 0.000 0.430 133 E N 4.167 124.300 120.200 -0.113 0.000 2.109 133 E HA 0.325 4.675 4.350 0.000 0.000 0.278 133 E C -1.701 174.760 176.600 -0.231 0.000 0.954 133 E CA -0.259 56.099 56.400 -0.069 0.000 0.779 133 E CB 0.693 30.346 29.700 -0.078 0.000 1.093 133 E HN 0.629 nan 8.360 nan 0.000 0.401 134 F N 2.375 122.279 119.950 -0.076 0.000 2.404 134 F HA 0.284 4.811 4.527 0.000 0.000 0.354 134 F C 0.316 175.912 175.800 -0.340 0.000 1.122 134 F CA -0.318 57.529 58.000 -0.255 0.000 1.080 134 F CB 2.021 40.839 39.000 -0.303 0.000 1.131 134 F HN 0.176 nan 8.300 nan 0.000 0.471 135 T N 4.433 118.819 114.554 -0.279 0.000 2.807 135 T HA 0.533 4.883 4.350 0.000 0.000 0.279 135 T C -0.974 173.543 174.700 -0.304 0.000 0.993 135 T CA -0.498 61.498 62.100 -0.173 0.000 0.970 135 T CB 0.586 69.415 68.868 -0.065 0.000 0.950 135 T HN 0.129 nan 8.240 nan 0.000 0.441 136 F N 1.834 121.799 119.950 0.025 0.000 2.375 136 F HA 0.485 5.012 4.527 0.000 0.000 0.361 136 F C 0.030 175.711 175.800 -0.200 0.000 1.117 136 F CA -1.122 56.834 58.000 -0.073 0.000 1.037 136 F CB 1.034 39.939 39.000 -0.158 0.000 1.192 136 F HN 0.178 nan 8.300 nan 0.000 0.452 137 V N 4.881 124.817 119.914 0.036 0.000 2.406 137 V HA 0.377 4.497 4.120 0.000 0.000 0.272 137 V C -0.173 175.826 176.094 -0.159 0.000 1.043 137 V CA -0.642 61.611 62.300 -0.077 0.000 0.915 137 V CB 1.373 33.207 31.823 0.018 0.000 0.988 137 V HN 0.480 nan 8.190 nan 0.000 0.466 138 V N 5.082 124.809 119.914 -0.312 0.000 2.384 138 V HA 0.604 4.724 4.120 0.000 0.000 0.287 138 V C 0.284 176.311 176.094 -0.112 0.000 1.020 138 V CA -0.386 61.734 62.300 -0.301 0.000 0.850 138 V CB 1.913 33.384 31.823 -0.587 0.000 0.987 138 V HN 1.000 nan 8.190 nan 0.000 0.436 139 T N 1.909 116.474 114.554 0.018 0.000 2.887 139 T HA 0.940 5.290 4.350 0.000 0.000 0.288 139 T C -0.425 174.426 174.700 0.251 0.000 1.021 139 T CA -0.526 61.674 62.100 0.167 0.000 1.000 139 T CB 2.280 71.190 68.868 0.070 0.000 1.034 139 T HN 1.087 nan 8.240 nan 0.000 0.467 140 A N 2.224 125.214 122.820 0.284 0.000 2.566 140 A HA 0.929 5.249 4.320 0.000 0.000 0.292 140 A C -1.075 176.452 177.584 -0.095 0.000 1.112 140 A CA -1.027 51.020 52.037 0.017 0.000 0.707 140 A CB 1.579 20.439 19.000 -0.234 0.000 1.302 140 A HN 1.239 nan 8.150 nan 0.000 0.409 141 N N -0.749 117.846 118.700 -0.175 0.000 2.823 141 N HA 0.438 5.178 4.740 0.000 0.000 0.251 141 N C -1.745 173.616 175.510 -0.249 0.000 1.392 141 N CA -0.548 52.365 53.050 -0.228 0.000 0.864 141 N CB 0.672 39.125 38.487 -0.056 0.000 1.481 141 N HN 0.266 nan 8.380 nan 0.000 0.508 142 F N 0.578 120.530 119.950 0.004 0.000 2.472 142 F HA 0.280 4.807 4.527 0.000 0.000 0.364 142 F C 2.132 177.937 175.800 0.007 0.000 1.090 142 F CA -0.138 57.866 58.000 0.006 0.000 1.188 142 F CB 1.122 40.133 39.000 0.020 0.000 1.105 142 F HN 0.549 nan 8.300 nan 0.000 0.536 143 T N 1.987 116.657 114.554 0.193 0.000 2.904 143 T HA -0.031 4.319 4.350 0.000 0.000 0.267 143 T C 0.639 175.394 174.700 0.092 0.000 1.059 143 T CA 1.025 63.188 62.100 0.105 0.000 1.137 143 T CB -0.238 68.669 68.868 0.066 0.000 0.879 143 T HN 0.345 nan 8.240 nan 0.000 0.467 144 N N -0.470 118.289 118.700 0.099 0.000 2.335 144 N HA 0.536 5.276 4.740 0.000 0.000 0.304 144 N C 0.964 176.493 175.510 0.031 0.000 1.135 144 N CA 0.062 53.142 53.050 0.051 0.000 0.817 144 N CB 1.596 40.099 38.487 0.027 0.000 1.294 144 N HN 0.071 nan 8.380 nan 0.000 0.497 145 A N 1.537 124.366 122.820 0.015 0.000 1.929 145 A HA -0.201 4.119 4.320 0.000 0.000 0.221 145 A C 0.513 178.079 177.584 -0.032 0.000 1.211 145 A CA 1.717 53.754 52.037 -0.001 0.000 0.657 145 A CB -0.525 18.473 19.000 -0.003 0.000 0.827 145 A HN 0.876 nan 8.150 nan 0.000 0.462 146 N N -2.750 115.922 118.700 -0.046 0.000 4.937 146 N HA 0.134 4.874 4.740 0.000 0.000 0.165 146 N C -2.345 173.114 175.510 -0.085 0.000 1.017 146 N CA -0.363 52.638 53.050 -0.082 0.000 1.167 146 N CB 0.404 38.849 38.487 -0.070 0.000 1.558 146 N HN 0.211 nan 8.380 nan 0.000 0.908 147 N N 1.978 120.604 118.700 -0.123 0.000 2.750 147 N HA 0.386 5.126 4.740 0.000 0.000 0.253 147 N C 0.234 175.610 175.510 -0.223 0.000 1.408 147 N CA 0.450 53.424 53.050 -0.127 0.000 0.780 147 N CB 1.409 39.848 38.487 -0.081 0.000 1.191 147 N HN 0.922 nan 8.380 nan 0.000 0.511 148 G N 0.504 109.094 108.800 -0.350 0.000 2.601 148 G HA2 -0.259 3.702 3.960 0.000 0.000 0.261 148 G HA3 -0.259 3.702 3.960 0.000 0.000 0.261 148 G C -0.695 173.584 174.900 -1.035 0.000 1.289 148 G CA -0.092 44.602 45.100 -0.676 0.000 0.920 148 G HN 0.531 nan 8.290 nan 0.000 0.571 149 H N -1.017 117.989 119.070 -0.106 0.000 3.766 149 H HA 0.837 5.393 4.556 0.000 0.000 0.346 149 H C 0.398 175.779 175.328 0.088 0.000 1.689 149 H CA 0.066 56.064 56.048 -0.084 0.000 1.205 149 H CB 1.028 30.768 29.762 -0.037 0.000 1.575 149 H HN 1.612 nan 8.280 nan 0.000 0.704 150 A N 0.986 124.022 122.820 0.360 0.000 2.422 150 A HA 0.543 4.863 4.320 0.000 0.000 0.302 150 A C -0.814 176.842 177.584 0.119 0.000 1.041 150 A CA -0.603 51.554 52.037 0.199 0.000 0.708 150 A CB 0.895 20.016 19.000 0.201 0.000 1.257 150 A HN 0.420 nan 8.150 nan 0.000 0.414 151 L N 1.387 122.639 121.223 0.049 0.000 2.436 151 L HA 0.187 4.527 4.340 0.000 0.000 0.265 151 L C 0.866 177.733 176.870 -0.006 0.000 1.168 151 L CA -0.670 54.187 54.840 0.027 0.000 0.815 151 L CB 0.423 42.487 42.059 0.008 0.000 1.109 151 L HN 0.865 nan 8.230 nan 0.000 0.462 152 N N 1.676 120.380 118.700 0.007 0.000 2.292 152 N HA -0.088 4.652 4.740 0.000 0.000 0.258 152 N C -0.782 174.713 175.510 -0.025 0.000 1.261 152 N CA 0.610 53.665 53.050 0.008 0.000 0.845 152 N CB 0.384 38.906 38.487 0.060 0.000 1.064 152 N HN 0.435 nan 8.380 nan 0.000 0.471 153 Q N 1.074 120.842 119.800 -0.054 0.000 2.230 153 Q HA 0.445 4.785 4.340 0.000 0.000 0.253 153 Q C -0.807 175.151 176.000 -0.071 0.000 0.919 153 Q CA -0.850 54.863 55.803 -0.151 0.000 0.908 153 Q CB 1.666 30.174 28.738 -0.383 0.000 1.245 153 Q HN 0.300 nan 8.270 nan 0.000 0.437 154 V N 3.218 123.059 119.914 -0.121 0.000 2.394 154 V HA 0.279 4.399 4.120 0.000 0.000 0.282 154 V C -1.000 175.046 176.094 -0.079 0.000 1.031 154 V CA -0.618 61.696 62.300 0.024 0.000 0.881 154 V CB 0.354 32.231 31.823 0.089 0.000 0.982 154 V HN 0.596 nan 8.190 nan 0.000 0.451 155 Y N 2.803 123.208 120.300 0.174 0.000 2.342 155 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 155 Y C 0.355 176.259 175.900 0.008 0.000 1.067 155 Y CA -0.503 57.670 58.100 0.122 0.000 1.128 155 Y CB 1.286 39.858 38.460 0.186 0.000 1.200 155 Y HN 0.547 nan 8.280 nan 0.000 0.464 156 Q N 3.675 123.473 119.800 -0.005 0.000 2.348 156 Q HA 0.540 4.880 4.340 0.000 0.000 0.265 156 Q C -1.508 174.439 176.000 -0.088 0.000 0.998 156 Q CA -0.481 55.137 55.803 -0.309 0.000 0.831 156 Q CB 0.787 29.271 28.738 -0.424 0.000 1.251 156 Q HN 0.744 nan 8.270 nan 0.000 0.456 157 I N 4.950 125.422 120.570 -0.163 0.000 2.330 157 I HA 0.300 4.470 4.170 0.000 0.000 0.286 157 I C -0.257 175.823 176.117 -0.060 0.000 1.025 157 I CA -0.281 60.964 61.300 -0.092 0.000 1.197 157 I CB 1.174 38.984 38.000 -0.317 0.000 1.358 157 I HN 0.565 nan 8.210 nan 0.000 0.467 158 M N 6.979 126.626 119.600 0.077 0.000 2.205 158 M HA 0.360 4.840 4.480 0.000 0.000 0.344 158 M C -1.312 175.036 176.300 0.080 0.000 1.085 158 M CA -0.718 54.608 55.300 0.043 0.000 1.001 158 M CB 1.410 34.007 32.600 -0.004 0.000 1.626 158 M HN 0.484 nan 8.290 nan 0.000 0.442 159 Y N 6.452 126.717 120.300 -0.057 0.000 2.365 159 Y HA 0.480 5.030 4.550 0.000 0.000 0.340 159 Y C -1.201 174.654 175.900 -0.075 0.000 1.016 159 Y CA -0.817 57.252 58.100 -0.052 0.000 1.196 159 Y CB 0.441 38.874 38.460 -0.045 0.000 1.167 159 Y HN 0.592 nan 8.280 nan 0.000 0.509 160 I N 10.125 130.439 120.570 -0.427 0.000 2.388 160 I HA 0.291 4.461 4.170 0.000 0.000 0.281 160 I C -2.321 173.359 176.117 -0.728 0.000 1.046 160 I CA -2.169 58.823 61.300 -0.513 0.000 1.187 160 I CB 0.981 38.799 38.000 -0.303 0.000 1.351 160 I HN 0.468 nan 8.210 nan 0.000 0.472 161 P HA 0.160 nan 4.420 nan 0.000 0.272 161 P C -2.476 174.655 177.300 -0.282 0.000 1.223 161 P CA -1.460 61.274 63.100 -0.610 0.000 0.784 161 P CB -0.458 30.984 31.700 -0.431 0.000 0.923 162 P HA 0.052 nan 4.420 nan 0.000 0.261 162 P C 1.028 178.261 177.300 -0.112 0.000 1.183 162 P CA 1.144 64.168 63.100 -0.127 0.000 0.761 162 P CB -0.165 31.471 31.700 -0.106 0.000 0.785 163 G N 2.001 110.738 108.800 -0.106 0.000 2.339 163 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 163 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 163 G C 0.352 175.196 174.900 -0.093 0.000 1.015 163 G CA -0.015 45.033 45.100 -0.087 0.000 0.635 163 G HN 0.837 nan 8.290 nan 0.000 0.499 164 A N 2.029 124.773 122.820 -0.127 0.000 2.462 164 A HA 0.621 4.941 4.320 0.000 0.000 0.243 164 A C -1.493 176.009 177.584 -0.136 0.000 1.076 164 A CA -0.280 51.676 52.037 -0.136 0.000 0.773 164 A CB -0.226 18.660 19.000 -0.190 0.000 1.010 164 A HN 0.313 nan 8.150 nan 0.000 0.493 165 P HA 0.111 nan 4.420 nan 0.000 0.260 165 P C 0.124 177.290 177.300 -0.223 0.000 1.185 165 P CA 0.360 63.386 63.100 -0.123 0.000 0.763 165 P CB -0.089 31.571 31.700 -0.066 0.000 0.776 166 T N 1.992 116.436 114.554 -0.184 0.000 2.889 166 T HA 0.413 4.763 4.350 0.000 0.000 0.291 166 T C -2.407 172.134 174.700 -0.265 0.000 0.995 166 T CA -2.319 59.651 62.100 -0.217 0.000 1.092 166 T CB 0.115 68.922 68.868 -0.102 0.000 0.954 166 T HN 0.155 nan 8.240 nan 0.000 0.506 167 P HA 0.211 nan 4.420 nan 0.000 0.265 167 P C 0.265 177.457 177.300 -0.179 0.000 1.193 167 P CA -0.433 62.370 63.100 -0.495 0.000 0.765 167 P CB 0.573 31.742 31.700 -0.884 0.000 0.823 168 K N -0.039 120.306 120.400 -0.091 0.000 2.354 168 K HA 0.178 4.498 4.320 0.000 0.000 0.194 168 K C 0.741 177.480 176.600 0.232 0.000 1.045 168 K CA 0.443 56.812 56.287 0.135 0.000 1.026 168 K CB 0.333 32.892 32.500 0.098 0.000 0.866 168 K HN 0.377 nan 8.250 nan 0.000 0.530 169 S N 0.348 116.059 115.700 0.018 0.000 2.546 169 S HA 0.260 4.730 4.470 0.000 0.000 0.274 169 S C 0.210 174.792 174.600 -0.031 0.000 1.121 169 S CA -0.932 57.340 58.200 0.120 0.000 0.887 169 S CB 0.677 63.907 63.200 0.049 0.000 1.094 169 S HN 0.352 nan 8.310 nan 0.000 0.474 170 W N 2.907 124.258 121.300 0.086 0.000 2.421 170 W HA 0.062 4.722 4.660 0.000 0.000 0.270 170 W C -0.068 176.246 176.519 -0.342 0.000 1.233 170 W CA 1.396 58.680 57.345 -0.102 0.000 1.226 170 W CB -0.293 29.184 29.460 0.028 0.000 1.121 170 W HN 0.648 nan 8.180 nan 0.000 0.579 171 D N 1.651 121.333 120.400 -1.197 0.000 2.804 171 D HA 0.041 4.681 4.640 0.000 0.000 0.308 171 D C -0.253 175.833 176.300 -0.357 0.000 1.371 171 D CA -0.249 53.123 54.000 -1.046 0.000 0.823 171 D CB -0.267 39.512 40.800 -1.701 0.000 1.126 171 D HN 0.058 nan 8.370 nan 0.000 0.467 172 D N -1.146 119.216 120.400 -0.062 0.000 2.433 172 D HA -0.061 4.579 4.640 0.000 0.000 0.255 172 D C 1.694 177.992 176.300 -0.003 0.000 1.226 172 D CA -0.511 53.477 54.000 -0.020 0.000 1.015 172 D CB -0.017 40.754 40.800 -0.049 0.000 1.091 172 D HN 0.182 nan 8.370 nan 0.000 0.527 173 Y N -1.610 118.668 120.300 -0.037 0.000 2.315 173 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 173 Y C 2.164 178.022 175.900 -0.071 0.000 1.154 173 Y CA 1.834 59.911 58.100 -0.038 0.000 1.229 173 Y CB -1.738 36.692 38.460 -0.049 0.000 0.980 173 Y HN 0.397 nan 8.280 nan 0.000 0.540 174 T N -3.387 110.496 114.554 -1.118 0.000 2.803 174 T HA -0.278 4.072 4.350 0.000 0.000 0.269 174 T C 1.300 175.665 174.700 -0.558 0.000 1.052 174 T CA 1.363 62.912 62.100 -0.918 0.000 1.136 174 T CB -1.168 67.090 68.868 -1.016 0.000 0.864 174 T HN 0.627 nan 8.240 nan 0.000 0.467 175 W N 1.906 123.038 121.300 -0.280 0.000 2.538 175 W HA 0.151 4.811 4.660 0.000 0.000 0.254 175 W C 2.619 179.108 176.519 -0.051 0.000 1.249 175 W CA 0.019 57.273 57.345 -0.152 0.000 1.253 175 W CB -0.417 28.952 29.460 -0.152 0.000 1.130 175 W HN 0.330 nan 8.180 nan 0.000 0.618 176 Q N -0.314 119.548 119.800 0.103 0.000 2.297 176 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 176 Q C 1.443 177.502 176.000 0.099 0.000 0.981 176 Q CA 1.677 57.544 55.803 0.106 0.000 0.876 176 Q CB -0.426 28.364 28.738 0.087 0.000 0.921 176 Q HN 0.038 nan 8.270 nan 0.000 0.446 177 T N -0.305 114.277 114.554 0.046 0.000 3.760 177 T HA -0.226 4.124 4.350 0.000 0.000 0.366 177 T C 0.942 175.674 174.700 0.052 0.000 0.761 177 T CA 0.481 62.603 62.100 0.037 0.000 1.887 177 T CB -1.212 67.717 68.868 0.101 0.000 1.811 177 T HN 0.648 nan 8.240 nan 0.000 0.749 178 S N -1.130 114.593 115.700 0.039 0.000 2.419 178 S HA -0.054 4.416 4.470 0.000 0.000 0.233 178 S C 1.832 176.452 174.600 0.033 0.000 1.016 178 S CA 1.495 59.720 58.200 0.041 0.000 0.974 178 S CB 0.102 63.323 63.200 0.035 0.000 0.786 178 S HN 0.654 nan 8.310 nan 0.000 0.492 179 S N 0.648 116.359 115.700 0.018 0.000 2.818 179 S HA 0.290 4.760 4.470 0.000 0.000 0.251 179 S C 0.024 174.632 174.600 0.012 0.000 1.083 179 S CA -0.599 57.610 58.200 0.015 0.000 0.871 179 S CB -0.212 62.988 63.200 0.001 0.000 0.831 179 S HN 0.396 nan 8.310 nan 0.000 0.470 180 N N 3.591 122.282 118.700 -0.015 0.000 2.454 180 N HA 0.215 4.955 4.740 0.000 0.000 0.254 180 N C -2.866 172.672 175.510 0.046 0.000 1.228 180 N CA -0.876 52.162 53.050 -0.020 0.000 0.900 180 N CB -0.098 38.334 38.487 -0.092 0.000 1.089 180 N HN 0.176 nan 8.380 nan 0.000 0.449 181 P HA 0.192 nan 4.420 nan 0.000 0.276 181 P C -0.768 176.588 177.300 0.093 0.000 1.235 181 P CA -0.087 63.083 63.100 0.116 0.000 0.772 181 P CB 0.758 32.545 31.700 0.145 0.000 0.871 182 S N 2.552 118.298 115.700 0.077 0.000 2.513 182 S HA 0.569 5.039 4.470 0.000 0.000 0.299 182 S C -0.060 174.531 174.600 -0.015 0.000 1.087 182 S CA -0.606 57.595 58.200 0.003 0.000 1.012 182 S CB 0.822 64.002 63.200 -0.034 0.000 1.044 182 S HN 0.280 nan 8.310 nan 0.000 0.485 183 I N 2.668 123.160 120.570 -0.131 0.000 2.336 183 I HA 0.357 4.527 4.170 0.000 0.000 0.292 183 I C -1.199 174.790 176.117 -0.213 0.000 0.991 183 I CA -0.403 60.843 61.300 -0.089 0.000 1.227 183 I CB 0.874 38.781 38.000 -0.154 0.000 1.366 183 I HN 0.506 nan 8.210 nan 0.000 0.466 184 F N 6.719 126.721 119.950 0.086 0.000 2.313 184 F HA 0.250 4.777 4.527 0.000 0.000 0.369 184 F C -0.164 175.717 175.800 0.135 0.000 1.109 184 F CA -0.478 57.587 58.000 0.107 0.000 1.132 184 F CB 0.459 39.503 39.000 0.072 0.000 1.291 184 F HN 0.332 nan 8.300 nan 0.000 0.496 185 Y N 2.913 123.325 120.300 0.187 0.000 2.326 185 Y HA 0.394 4.944 4.550 0.000 0.000 0.337 185 Y C 0.075 176.136 175.900 0.268 0.000 1.023 185 Y CA -0.707 57.497 58.100 0.172 0.000 1.143 185 Y CB 0.917 39.422 38.460 0.074 0.000 1.183 185 Y HN 0.416 nan 8.280 nan 0.000 0.485 186 T N 7.436 121.624 114.554 -0.610 0.000 2.743 186 T HA 0.075 4.425 4.350 0.000 0.000 0.293 186 T C -0.931 173.404 174.700 -0.608 0.000 0.945 186 T CA -0.132 61.739 62.100 -0.382 0.000 1.030 186 T CB -0.257 68.490 68.868 -0.201 0.000 0.912 186 T HN 0.566 nan 8.240 nan 0.000 0.483 187 Y N 2.604 122.820 120.300 -0.139 0.000 2.810 187 Y HA 0.259 4.809 4.550 0.000 0.000 0.332 187 Y C 1.432 177.338 175.900 0.010 0.000 1.243 187 Y CA 1.760 59.923 58.100 0.106 0.000 1.537 187 Y CB -0.049 38.583 38.460 0.286 0.000 1.265 187 Y HN 0.951 nan 8.280 nan 0.000 0.572 188 G N 2.735 111.314 108.800 -0.369 0.000 2.234 188 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 188 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 188 G C 0.294 175.135 174.900 -0.098 0.000 0.997 188 G CA -0.088 44.884 45.100 -0.212 0.000 0.623 188 G HN 1.209 nan 8.290 nan 0.000 0.514 189 A N 0.646 123.393 122.820 -0.121 0.000 2.346 189 A HA 0.848 5.168 4.320 0.000 0.000 0.252 189 A C 1.196 178.836 177.584 0.093 0.000 1.089 189 A CA 1.014 53.019 52.037 -0.054 0.000 0.797 189 A CB 0.181 19.083 19.000 -0.163 0.000 1.047 189 A HN 2.168 nan 8.150 nan 0.000 0.494 190 A N 1.667 124.539 122.820 0.086 0.000 2.561 190 A HA 0.456 4.776 4.320 0.000 0.000 0.234 190 A C -1.988 175.709 177.584 0.189 0.000 1.055 190 A CA -0.660 51.436 52.037 0.097 0.000 0.756 190 A CB -0.946 18.093 19.000 0.065 0.000 0.986 190 A HN 0.646 nan 8.150 nan 0.000 0.505 191 P HA 0.196 nan 4.420 nan 0.000 0.263 191 P C 0.032 177.413 177.300 0.134 0.000 1.175 191 P CA 0.602 63.736 63.100 0.057 0.000 0.761 191 P CB 0.236 31.915 31.700 -0.034 0.000 0.794 192 A N 3.828 126.734 122.820 0.143 0.000 2.498 192 A HA 0.325 4.645 4.320 0.000 0.000 0.239 192 A C 0.518 178.312 177.584 0.349 0.000 1.068 192 A CA 0.208 52.409 52.037 0.272 0.000 0.766 192 A CB -0.302 18.830 19.000 0.220 0.000 1.003 192 A HN 0.622 nan 8.150 nan 0.000 0.497 193 R N 1.079 121.753 120.500 0.290 0.000 2.533 193 R HA 0.597 4.937 4.340 0.000 0.000 0.288 193 R C -1.257 175.193 176.300 0.250 0.000 1.039 193 R CA -0.416 55.841 56.100 0.261 0.000 0.909 193 R CB 1.003 31.390 30.300 0.145 0.000 1.195 193 R HN 0.943 nan 8.270 nan 0.000 0.438 194 I N -0.526 120.223 120.570 0.298 0.000 3.042 194 I HA 0.687 4.857 4.170 0.000 0.000 0.310 194 I C -0.923 175.332 176.117 0.230 0.000 1.117 194 I CA -0.640 60.805 61.300 0.242 0.000 1.003 194 I CB 2.713 40.859 38.000 0.243 0.000 1.228 194 I HN 0.389 nan 8.210 nan 0.000 0.443 195 S N 1.493 117.306 115.700 0.187 0.000 2.503 195 S HA 0.842 5.312 4.470 0.000 0.000 0.301 195 S C -0.740 173.967 174.600 0.178 0.000 1.087 195 S CA -0.654 57.656 58.200 0.183 0.000 1.042 195 S CB 1.952 65.243 63.200 0.152 0.000 1.043 195 S HN 0.512 nan 8.310 nan 0.000 0.489 196 V N 4.251 124.286 119.914 0.201 0.000 2.540 196 V HA 0.471 4.591 4.120 0.000 0.000 0.302 196 V C -2.200 173.992 176.094 0.164 0.000 1.035 196 V CA -2.034 60.361 62.300 0.158 0.000 0.873 196 V CB 1.621 33.550 31.823 0.176 0.000 0.992 196 V HN 0.652 nan 8.190 nan 0.000 0.428 197 P HA 0.071 nan 4.420 nan 0.000 0.274 197 P C -0.874 176.513 177.300 0.145 0.000 1.260 197 P CA -0.322 62.861 63.100 0.139 0.000 0.793 197 P CB 0.368 32.127 31.700 0.097 0.000 1.048 198 Y N 1.323 121.654 120.300 0.051 0.000 2.650 198 Y HA 0.210 4.760 4.550 0.000 0.000 0.342 198 Y C 0.792 176.670 175.900 -0.036 0.000 1.110 198 Y CA -0.095 57.983 58.100 -0.037 0.000 1.438 198 Y CB -0.157 38.223 38.460 -0.134 0.000 1.181 198 Y HN 0.100 nan 8.280 nan 0.000 0.526 199 V N 3.780 123.339 119.914 -0.592 0.000 3.214 199 V HA 0.510 4.630 4.120 0.000 0.000 0.330 199 V C 0.894 176.770 176.094 -0.363 0.000 1.403 199 V CA 0.032 62.112 62.300 -0.366 0.000 1.143 199 V CB -0.507 31.270 31.823 -0.076 0.000 1.098 199 V HN 0.922 nan 8.190 nan 0.000 0.463 200 G N 0.216 108.469 108.800 -0.911 0.000 2.442 200 G HA2 0.405 4.365 3.960 0.000 0.000 0.249 200 G HA3 0.405 4.365 3.960 0.000 0.000 0.249 200 G C 0.553 175.352 174.900 -0.169 0.000 1.263 200 G CA -0.459 44.407 45.100 -0.391 0.000 0.846 200 G HN 0.369 nan 8.290 nan 0.000 0.555 201 L N 0.907 122.121 121.223 -0.016 0.000 2.376 201 L HA 0.093 4.433 4.340 0.000 0.000 0.219 201 L C 1.901 178.763 176.870 -0.013 0.000 1.133 201 L CA 0.732 55.559 54.840 -0.020 0.000 0.816 201 L CB -0.504 41.539 42.059 -0.026 0.000 0.933 201 L HN 0.586 nan 8.230 nan 0.000 0.449 202 A N -0.094 122.731 122.820 0.008 0.000 2.352 202 A HA 0.336 4.656 4.320 0.000 0.000 0.299 202 A C 0.562 178.161 177.584 0.025 0.000 1.160 202 A CA -0.485 51.552 52.037 -0.001 0.000 0.933 202 A CB 0.359 19.355 19.000 -0.007 0.000 1.387 202 A HN 0.138 nan 8.150 nan 0.000 0.487 203 N N -0.628 118.029 118.700 -0.072 0.000 2.457 203 N HA 0.331 5.071 4.740 0.000 0.000 0.180 203 N C 0.030 175.376 175.510 -0.275 0.000 1.050 203 N CA 1.101 54.066 53.050 -0.141 0.000 0.906 203 N CB 0.181 38.534 38.487 -0.224 0.000 0.968 203 N HN 0.790 nan 8.380 nan 0.000 0.445 204 A N -0.596 122.094 122.820 -0.216 0.000 2.572 204 A HA 0.512 4.832 4.320 0.000 0.000 0.295 204 A C -1.634 175.978 177.584 0.046 0.000 1.072 204 A CA -0.714 51.186 52.037 -0.228 0.000 0.691 204 A CB 0.585 19.357 19.000 -0.379 0.000 1.291 204 A HN 0.039 nan 8.150 nan 0.000 0.404 205 Y N 1.028 121.458 120.300 0.216 0.000 2.442 205 Y HA 0.303 4.853 4.550 0.000 0.000 0.330 205 Y C 1.081 177.138 175.900 0.261 0.000 1.129 205 Y CA 0.194 58.440 58.100 0.243 0.000 1.365 205 Y CB 0.876 39.471 38.460 0.225 0.000 1.233 205 Y HN 0.465 nan 8.280 nan 0.000 0.529 206 S N 3.498 119.472 115.700 0.457 0.000 2.400 206 S HA 0.102 4.572 4.470 0.000 0.000 0.295 206 S C 0.708 175.513 174.600 0.341 0.000 1.113 206 S CA -0.553 57.892 58.200 0.408 0.000 1.064 206 S CB -0.247 63.174 63.200 0.368 0.000 0.990 206 S HN 0.741 nan 8.310 nan 0.000 0.502 207 H N 1.968 121.191 119.070 0.256 0.000 2.524 207 H HA 0.099 4.655 4.556 0.000 0.000 0.282 207 H C -0.539 174.508 175.328 -0.468 0.000 1.016 207 H CA 0.542 56.609 56.048 0.031 0.000 1.270 207 H CB 0.225 30.048 29.762 0.102 0.000 1.394 207 H HN 0.417 nan 8.280 nan 0.000 0.568 208 F N -0.219 119.856 119.950 0.208 0.000 2.561 208 F HA 0.214 4.741 4.527 0.000 0.000 0.313 208 F C -0.992 174.894 175.800 0.143 0.000 1.126 208 F CA -1.215 56.858 58.000 0.121 0.000 0.918 208 F CB 1.584 40.615 39.000 0.052 0.000 1.199 208 F HN -0.101 nan 8.300 nan 0.000 0.444 209 Y N 3.014 123.354 120.300 0.067 0.000 2.488 209 Y HA 0.339 4.889 4.550 0.000 0.000 0.330 209 Y C -0.568 175.246 175.900 -0.143 0.000 1.013 209 Y CA -1.507 56.588 58.100 -0.009 0.000 1.304 209 Y CB 0.713 39.140 38.460 -0.055 0.000 1.098 209 Y HN 0.569 nan 8.280 nan 0.000 0.498 210 D N 4.016 124.184 120.400 -0.386 0.000 2.545 210 D HA 0.462 5.102 4.640 0.000 0.000 0.227 210 D C 0.150 176.059 176.300 -0.652 0.000 1.150 210 D CA 0.996 54.744 54.000 -0.421 0.000 1.046 210 D CB -0.276 40.466 40.800 -0.095 0.000 1.098 210 D HN 0.854 nan 8.370 nan 0.000 0.502 211 G N 0.603 108.744 108.800 -1.098 0.000 2.489 211 G HA2 0.463 4.424 3.960 0.000 0.000 0.305 211 G HA3 0.463 4.424 3.960 0.000 0.000 0.305 211 G C -1.556 172.923 174.900 -0.702 0.000 1.311 211 G CA -0.824 43.773 45.100 -0.839 0.000 0.813 211 G HN 0.153 nan 8.290 nan 0.000 0.480 212 F N -0.451 119.524 119.950 0.043 0.000 2.593 212 F HA 0.658 5.185 4.527 0.000 0.000 0.320 212 F C 1.225 177.169 175.800 0.239 0.000 1.060 212 F CA -0.056 58.051 58.000 0.177 0.000 0.940 212 F CB 2.519 41.591 39.000 0.121 0.000 1.268 212 F HN 0.644 nan 8.300 nan 0.000 0.475 213 A N 1.178 124.208 122.820 0.351 0.000 2.072 213 A HA 0.195 4.515 4.320 0.000 0.000 0.216 213 A C 0.355 178.033 177.584 0.156 0.000 1.156 213 A CA 0.818 52.968 52.037 0.189 0.000 0.701 213 A CB -0.219 18.837 19.000 0.094 0.000 0.816 213 A HN 0.662 nan 8.150 nan 0.000 0.458 214 K N -1.150 119.358 120.400 0.180 0.000 2.477 214 K HA 0.628 4.948 4.320 0.000 0.000 0.255 214 K C -1.699 174.931 176.600 0.050 0.000 0.952 214 K CA -0.690 55.653 56.287 0.093 0.000 0.826 214 K CB 2.831 35.363 32.500 0.052 0.000 1.331 214 K HN -0.105 nan 8.250 nan 0.000 0.437 215 V N 2.878 122.799 119.914 0.011 0.000 2.448 215 V HA 0.315 4.435 4.120 0.000 0.000 0.295 215 V C -2.314 173.749 176.094 -0.051 0.000 1.025 215 V CA -2.058 60.219 62.300 -0.039 0.000 0.859 215 V CB 1.398 33.217 31.823 -0.006 0.000 0.988 215 V HN 0.669 nan 8.190 nan 0.000 0.431 216 P HA 0.221 nan 4.420 nan 0.000 0.266 216 P C -0.817 176.456 177.300 -0.045 0.000 1.215 216 P CA 0.194 63.255 63.100 -0.066 0.000 0.763 216 P CB 0.386 32.033 31.700 -0.087 0.000 0.806 217 L N 3.527 124.732 121.223 -0.030 0.000 2.322 217 L HA 0.317 4.657 4.340 0.000 0.000 0.279 217 L C 1.728 178.586 176.870 -0.020 0.000 1.036 217 L CA -0.835 53.992 54.840 -0.021 0.000 0.807 217 L CB 1.223 43.274 42.059 -0.014 0.000 1.226 217 L HN 0.279 nan 8.230 nan 0.000 0.433 218 K N 0.192 120.582 120.400 -0.017 0.000 2.228 218 K HA -0.182 4.138 4.320 0.000 0.000 0.205 218 K C 1.496 178.089 176.600 -0.012 0.000 1.045 218 K CA 2.045 58.323 56.287 -0.015 0.000 0.931 218 K CB -0.109 32.384 32.500 -0.012 0.000 0.727 218 K HN 0.829 nan 8.250 nan 0.000 0.458 219 T N -1.609 112.938 114.554 -0.011 0.000 3.144 219 T HA 0.061 4.411 4.350 0.000 0.000 0.249 219 T C 0.062 174.756 174.700 -0.009 0.000 1.089 219 T CA -0.459 61.636 62.100 -0.009 0.000 0.989 219 T CB -0.003 68.861 68.868 -0.007 0.000 0.992 219 T HN -0.115 nan 8.240 nan 0.000 0.540 220 D N 1.599 121.992 120.400 -0.011 0.000 2.399 220 D HA 0.518 5.158 4.640 0.000 0.000 0.241 220 D C 1.280 177.574 176.300 -0.010 0.000 1.133 220 D CA 0.121 54.114 54.000 -0.011 0.000 0.890 220 D CB 1.309 42.100 40.800 -0.014 0.000 1.201 220 D HN 0.264 nan 8.370 nan 0.000 0.432 221 A N 3.859 126.674 122.820 -0.008 0.000 1.819 221 A HA -0.107 4.213 4.320 0.000 0.000 0.215 221 A C 0.859 178.438 177.584 -0.008 0.000 1.226 221 A CA 0.798 52.830 52.037 -0.007 0.000 0.608 221 A CB -0.592 18.405 19.000 -0.006 0.000 0.877 221 A HN 0.737 nan 8.150 nan 0.000 0.452 222 N N 1.162 119.857 118.700 -0.007 0.000 2.513 222 N HA 0.190 4.930 4.740 0.000 0.000 0.274 222 N C -1.219 174.284 175.510 -0.011 0.000 1.189 222 N CA 0.115 53.160 53.050 -0.008 0.000 0.975 222 N CB 0.641 39.124 38.487 -0.006 0.000 1.157 222 N HN 0.455 nan 8.380 nan 0.000 0.465 223 D N -0.806 119.587 120.400 -0.013 0.000 2.676 223 D HA 0.000 4.640 4.640 0.000 0.000 0.239 223 D C 0.262 176.551 176.300 -0.017 0.000 1.213 223 D CA 0.080 54.069 54.000 -0.018 0.000 0.835 223 D CB -0.069 40.718 40.800 -0.021 0.000 1.009 223 D HN 0.584 nan 8.370 nan 0.000 0.479 224 Q N -0.404 119.389 119.800 -0.012 0.000 2.391 224 Q HA 0.162 4.502 4.340 0.000 0.000 0.243 224 Q C 1.912 177.908 176.000 -0.007 0.000 0.874 224 Q CA -0.328 55.470 55.803 -0.007 0.000 0.950 224 Q CB 0.556 29.292 28.738 -0.003 0.000 1.103 224 Q HN 0.202 nan 8.270 nan 0.000 0.544 225 I N 0.985 121.550 120.570 -0.008 0.000 2.143 225 I HA -0.222 3.948 4.170 0.000 0.000 0.245 225 I C 1.874 177.987 176.117 -0.008 0.000 1.068 225 I CA 2.028 63.324 61.300 -0.007 0.000 1.326 225 I CB -1.171 36.823 38.000 -0.009 0.000 1.028 225 I HN 0.267 nan 8.210 nan 0.000 0.412 226 G N -0.011 108.779 108.800 -0.017 0.000 3.337 226 G HA2 -0.023 3.938 3.960 0.000 0.000 0.246 226 G HA3 -0.023 3.938 3.960 0.000 0.000 0.246 226 G C 0.163 175.042 174.900 -0.035 0.000 1.131 226 G CA -0.143 44.942 45.100 -0.025 0.000 0.773 226 G HN 0.208 nan 8.290 nan 0.000 0.544 227 D N 0.577 120.966 120.400 -0.018 0.000 2.302 227 D HA 0.604 5.244 4.640 0.000 0.000 0.248 227 D C -0.277 176.050 176.300 0.045 0.000 1.094 227 D CA 0.320 54.315 54.000 -0.008 0.000 0.897 227 D CB 1.486 42.287 40.800 0.003 0.000 1.200 227 D HN -0.014 nan 8.370 nan 0.000 0.429 228 S N 0.890 116.654 115.700 0.107 0.000 2.570 228 S HA 0.421 4.891 4.470 0.000 0.000 0.270 228 S C -0.736 174.061 174.600 0.330 0.000 1.149 228 S CA -0.739 57.593 58.200 0.219 0.000 0.837 228 S CB 0.966 64.362 63.200 0.326 0.000 1.124 228 S HN 0.335 nan 8.310 nan 0.000 0.465 229 L N 2.716 124.081 121.223 0.237 0.000 2.367 229 L HA 0.328 4.668 4.340 0.000 0.000 0.275 229 L C -0.249 176.715 176.870 0.157 0.000 1.129 229 L CA -0.462 54.497 54.840 0.199 0.000 0.839 229 L CB 0.095 42.202 42.059 0.080 0.000 1.133 229 L HN 0.707 nan 8.230 nan 0.000 0.453 230 Y N 3.524 123.812 120.300 -0.020 0.000 2.620 230 Y HA -0.104 4.446 4.550 0.000 0.000 0.330 230 Y C 1.326 177.051 175.900 -0.292 0.000 1.186 230 Y CA 0.945 58.751 58.100 -0.489 0.000 1.467 230 Y CB 0.566 38.861 38.460 -0.275 0.000 1.262 230 Y HN 0.842 nan 8.280 nan 0.000 0.550 231 S N 0.571 115.629 115.700 -1.070 0.000 2.105 231 S HA -0.267 4.203 4.470 0.000 0.000 0.242 231 S C 0.242 174.775 174.600 -0.113 0.000 1.128 231 S CA 0.806 58.637 58.200 -0.615 0.000 1.482 231 S CB -1.802 61.103 63.200 -0.491 0.000 1.865 231 S HN 1.211 nan 8.310 nan 0.000 0.577 232 A N 1.261 124.019 122.820 -0.103 0.000 2.388 232 A HA 0.733 5.053 4.320 0.000 0.000 0.257 232 A C 0.881 178.435 177.584 -0.050 0.000 1.095 232 A CA 0.046 52.045 52.037 -0.063 0.000 0.791 232 A CB 0.269 19.233 19.000 -0.060 0.000 1.029 232 A HN 0.406 nan 8.150 nan 0.000 0.489 233 M N 0.955 120.447 119.600 -0.180 0.000 2.449 233 M HA 0.135 4.615 4.480 0.000 0.000 0.178 233 M C 1.096 177.274 176.300 -0.203 0.000 1.388 233 M CA 0.747 55.870 55.300 -0.296 0.000 1.295 233 M CB -0.605 31.721 32.600 -0.457 0.000 0.912 233 M HN 0.793 nan 8.290 nan 0.000 0.469 234 T N -0.608 113.805 114.554 -0.235 0.000 2.909 234 T HA 0.315 4.665 4.350 0.000 0.000 0.289 234 T C 1.032 175.623 174.700 -0.181 0.000 1.005 234 T CA -0.898 61.083 62.100 -0.198 0.000 1.084 234 T CB 1.491 70.215 68.868 -0.240 0.000 0.975 234 T HN 0.094 nan 8.240 nan 0.000 0.509 235 V N 1.262 121.094 119.914 -0.136 0.000 2.295 235 V HA -0.114 4.006 4.120 0.000 0.000 0.246 235 V C 1.908 177.914 176.094 -0.147 0.000 1.049 235 V CA 1.842 64.071 62.300 -0.118 0.000 1.024 235 V CB -0.500 31.273 31.823 -0.084 0.000 0.648 235 V HN 0.891 nan 8.190 nan 0.000 0.447 236 D N -1.410 118.891 120.400 -0.164 0.000 2.339 236 D HA 0.063 4.703 4.640 0.000 0.000 0.217 236 D C 0.988 177.136 176.300 -0.254 0.000 1.050 236 D CA 0.288 54.182 54.000 -0.176 0.000 0.856 236 D CB 0.034 40.749 40.800 -0.142 0.000 0.922 236 D HN 0.468 nan 8.370 nan 0.000 0.518 237 D N 0.342 120.519 120.400 -0.371 0.000 4.304 237 D HA -0.306 4.334 4.640 0.000 0.000 0.242 237 D C 0.586 176.387 176.300 -0.832 0.000 0.625 237 D CA 1.641 55.216 54.000 -0.708 0.000 0.997 237 D CB -1.018 39.410 40.800 -0.619 0.000 0.459 237 D HN 0.312 nan 8.370 nan 0.000 0.378 238 F N 1.973 121.876 119.950 -0.078 0.000 2.698 238 F HA 0.495 5.022 4.527 0.000 0.000 0.304 238 F C 1.481 177.321 175.800 0.066 0.000 1.108 238 F CA 0.638 58.635 58.000 -0.004 0.000 1.263 238 F CB 1.303 40.295 39.000 -0.014 0.000 1.013 238 F HN 0.628 nan 8.300 nan 0.000 0.532 239 G N 0.805 109.645 108.800 0.066 0.000 2.615 239 G HA2 0.041 4.001 3.960 0.000 0.000 0.218 239 G HA3 0.041 4.001 3.960 0.000 0.000 0.218 239 G C -0.931 173.986 174.900 0.027 0.000 1.339 239 G CA -0.627 44.486 45.100 0.021 0.000 0.884 239 G HN 0.739 nan 8.290 nan 0.000 0.559 240 V N -2.652 117.275 119.914 0.021 0.000 3.040 240 V HA 0.865 4.985 4.120 0.000 0.000 0.312 240 V C 0.230 176.427 176.094 0.172 0.000 1.115 240 V CA -1.307 61.017 62.300 0.040 0.000 0.998 240 V CB 1.971 33.797 31.823 0.004 0.000 1.042 240 V HN 1.075 nan 8.190 nan 0.000 0.433 241 L N 3.050 124.414 121.223 0.235 0.000 2.265 241 L HA 0.784 5.124 4.340 0.000 0.000 0.289 241 L C 0.488 177.513 176.870 0.259 0.000 1.033 241 L CA -0.569 54.439 54.840 0.280 0.000 0.814 241 L CB 1.455 43.739 42.059 0.375 0.000 1.203 241 L HN 0.970 nan 8.230 nan 0.000 0.423 242 A N 4.567 127.505 122.820 0.196 0.000 2.289 242 A HA 0.682 5.002 4.320 0.000 0.000 0.298 242 A C -0.378 177.468 177.584 0.436 0.000 1.208 242 A CA -0.383 51.828 52.037 0.291 0.000 0.845 242 A CB 0.884 19.913 19.000 0.048 0.000 1.125 242 A HN 0.440 nan 8.150 nan 0.000 0.517 243 V N 3.840 124.040 119.914 0.477 0.000 2.555 243 V HA 0.768 4.888 4.120 0.000 0.000 0.302 243 V C 0.101 176.390 176.094 0.325 0.000 1.038 243 V CA -0.603 61.906 62.300 0.348 0.000 0.887 243 V CB 1.514 33.476 31.823 0.231 0.000 0.991 243 V HN 1.151 nan 8.190 nan 0.000 0.434 244 R N 2.422 122.989 120.500 0.111 0.000 2.764 244 R HA 0.828 5.168 4.340 0.000 0.000 0.270 244 R C -1.999 174.272 176.300 -0.048 0.000 1.014 244 R CA -0.889 55.193 56.100 -0.030 0.000 0.904 244 R CB 1.940 31.985 30.300 -0.426 0.000 1.236 244 R HN 0.283 nan 8.270 nan 0.000 0.466 245 V N 2.575 122.417 119.914 -0.120 0.000 2.406 245 V HA 0.084 4.204 4.120 0.000 0.000 0.272 245 V C 1.192 177.187 176.094 -0.164 0.000 1.043 245 V CA -0.431 61.702 62.300 -0.280 0.000 0.915 245 V CB 1.506 33.106 31.823 -0.370 0.000 0.988 245 V HN 0.737 nan 8.190 nan 0.000 0.466 246 V N 4.127 123.993 119.914 -0.079 0.000 2.667 246 V HA -0.105 4.016 4.120 0.000 0.000 0.252 246 V C 1.041 177.196 176.094 0.101 0.000 1.065 246 V CA 0.794 63.150 62.300 0.093 0.000 1.083 246 V CB -0.806 31.116 31.823 0.164 0.000 0.692 246 V HN 0.944 nan 8.190 nan 0.000 0.468 247 N N 1.439 120.103 118.700 -0.060 0.000 2.412 247 N HA 0.034 4.774 4.740 0.000 0.000 0.258 247 N C -0.371 175.056 175.510 -0.138 0.000 1.236 247 N CA 0.238 53.236 53.050 -0.087 0.000 0.882 247 N CB -0.030 38.367 38.487 -0.151 0.000 1.066 247 N HN 0.249 nan 8.380 nan 0.000 0.465 248 D N 0.568 120.936 120.400 -0.053 0.000 2.443 248 D HA -0.017 4.623 4.640 0.000 0.000 0.239 248 D C 0.142 176.308 176.300 -0.222 0.000 1.136 248 D CA -0.038 53.904 54.000 -0.097 0.000 0.879 248 D CB 0.178 40.948 40.800 -0.051 0.000 1.195 248 D HN 0.569 nan 8.370 nan 0.000 0.443 249 H N 0.070 119.019 119.070 -0.201 0.000 3.034 249 H HA 0.107 4.663 4.556 0.000 0.000 0.324 249 H C 0.014 175.286 175.328 -0.092 0.000 1.015 249 H CA -0.267 55.679 56.048 -0.170 0.000 1.429 249 H CB 0.080 29.738 29.762 -0.173 0.000 1.429 249 H HN 0.142 nan 8.280 nan 0.000 0.585 250 N N 4.086 122.755 118.700 -0.052 0.000 2.288 250 N HA 0.036 4.776 4.740 0.000 0.000 0.237 250 N C -1.358 174.212 175.510 0.100 0.000 1.311 250 N CA -1.124 51.911 53.050 -0.024 0.000 0.909 250 N CB 0.376 38.871 38.487 0.014 0.000 1.167 250 N HN 0.570 nan 8.380 nan 0.000 0.476 251 P HA -0.078 nan 4.420 nan 0.000 0.216 251 P C 0.280 177.607 177.300 0.046 0.000 1.153 251 P CA 1.161 64.301 63.100 0.067 0.000 0.844 251 P CB -0.073 31.628 31.700 0.002 0.000 0.787 252 T N 0.017 114.586 114.554 0.026 0.000 2.856 252 T HA 0.202 4.552 4.350 0.000 0.000 0.292 252 T C -0.060 174.692 174.700 0.086 0.000 0.980 252 T CA -0.791 61.331 62.100 0.036 0.000 1.091 252 T CB 0.217 69.085 68.868 0.000 0.000 0.936 252 T HN -0.134 nan 8.240 nan 0.000 0.503 253 K N 4.014 124.460 120.400 0.076 0.000 2.322 253 K HA 0.392 4.712 4.320 0.000 0.000 0.283 253 K C -1.098 175.568 176.600 0.110 0.000 1.042 253 K CA -0.567 55.758 56.287 0.064 0.000 0.958 253 K CB 0.481 32.997 32.500 0.027 0.000 0.984 253 K HN 0.438 nan 8.250 nan 0.000 0.473 254 V N 4.241 124.179 119.914 0.038 0.000 2.384 254 V HA 0.195 4.315 4.120 0.000 0.000 0.287 254 V C -0.327 175.739 176.094 -0.046 0.000 1.020 254 V CA -0.704 61.578 62.300 -0.030 0.000 0.850 254 V CB 1.714 33.467 31.823 -0.116 0.000 0.987 254 V HN 0.862 nan 8.190 nan 0.000 0.436 255 T N 3.942 118.473 114.554 -0.038 0.000 2.795 255 T HA 0.527 4.877 4.350 0.000 0.000 0.282 255 T C -0.047 174.652 174.700 -0.002 0.000 0.980 255 T CA -0.286 61.805 62.100 -0.014 0.000 1.012 255 T CB 1.198 70.066 68.868 -0.001 0.000 0.936 255 T HN 0.666 nan 8.240 nan 0.000 0.457 256 S N 2.702 118.431 115.700 0.049 0.000 2.542 256 S HA 0.570 5.040 4.470 0.000 0.000 0.293 256 S C -0.602 174.035 174.600 0.062 0.000 1.089 256 S CA -1.038 57.220 58.200 0.097 0.000 0.961 256 S CB 1.714 65.081 63.200 0.277 0.000 1.062 256 S HN 0.506 nan 8.310 nan 0.000 0.483 257 K N 1.480 121.896 120.400 0.028 0.000 2.345 257 K HA 0.585 4.905 4.320 0.000 0.000 0.255 257 K C -1.454 175.111 176.600 -0.059 0.000 0.934 257 K CA -0.625 55.655 56.287 -0.012 0.000 0.801 257 K CB 1.960 34.450 32.500 -0.016 0.000 1.137 257 K HN 0.335 nan 8.250 nan 0.000 0.424 258 V N 4.136 124.005 119.914 -0.075 0.000 2.311 258 V HA 0.314 4.434 4.120 0.000 0.000 0.275 258 V C -0.076 175.953 176.094 -0.107 0.000 1.022 258 V CA -0.694 61.546 62.300 -0.099 0.000 0.830 258 V CB 0.882 32.664 31.823 -0.069 0.000 1.012 258 V HN 0.616 nan 8.190 nan 0.000 0.452 259 R N 4.777 125.220 120.500 -0.094 0.000 2.221 259 R HA 0.563 4.903 4.340 0.000 0.000 0.327 259 R C -0.659 175.495 176.300 -0.243 0.000 1.033 259 R CA -0.317 55.675 56.100 -0.180 0.000 0.887 259 R CB 1.149 31.415 30.300 -0.057 0.000 1.057 259 R HN 0.620 nan 8.270 nan 0.000 0.455 260 I N 4.636 124.926 120.570 -0.467 0.000 2.312 260 I HA 0.189 4.359 4.170 0.000 0.000 0.290 260 I C -0.714 175.005 176.117 -0.663 0.000 1.008 260 I CA -0.596 60.416 61.300 -0.481 0.000 1.226 260 I CB 0.670 38.410 38.000 -0.434 0.000 1.371 260 I HN 0.434 nan 8.210 nan 0.000 0.468 261 Y N 6.427 126.543 120.300 -0.306 0.000 2.328 261 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 261 Y C 0.221 175.903 175.900 -0.364 0.000 1.008 261 Y CA -0.540 57.398 58.100 -0.271 0.000 1.129 261 Y CB 1.558 39.883 38.460 -0.225 0.000 1.185 261 Y HN 0.478 nan 8.280 nan 0.000 0.476 262 M N 4.794 124.226 119.600 -0.280 0.000 2.294 262 M HA 0.404 4.884 4.480 0.000 0.000 0.335 262 M C -1.231 174.863 176.300 -0.343 0.000 1.079 262 M CA -0.627 54.380 55.300 -0.489 0.000 0.982 262 M CB 1.011 33.333 32.600 -0.462 0.000 1.651 262 M HN 0.656 nan 8.290 nan 0.000 0.437 263 K N 6.983 127.158 120.400 -0.375 0.000 2.502 263 K HA 0.576 4.896 4.320 0.000 0.000 0.254 263 K C -2.757 173.643 176.600 -0.334 0.000 0.947 263 K CA -1.715 54.400 56.287 -0.286 0.000 0.834 263 K CB 1.850 34.228 32.500 -0.204 0.000 1.112 263 K HN 0.254 nan 8.250 nan 0.000 0.427 264 P HA 0.073 nan 4.420 nan 0.000 0.276 264 P C -1.529 175.562 177.300 -0.349 0.000 1.253 264 P CA -0.073 62.660 63.100 -0.611 0.000 0.766 264 P CB 0.454 31.364 31.700 -1.316 0.000 0.845 265 K N 1.617 121.884 120.400 -0.222 0.000 2.328 265 K HA 0.519 4.839 4.320 0.000 0.000 0.246 265 K C -0.670 175.790 176.600 -0.234 0.000 0.955 265 K CA -1.055 55.047 56.287 -0.309 0.000 0.817 265 K CB 0.866 33.060 32.500 -0.509 0.000 1.208 265 K HN 0.390 nan 8.250 nan 0.000 0.432 266 H N -1.489 117.611 119.070 0.049 0.000 2.819 266 H HA -0.114 4.442 4.556 0.000 0.000 0.323 266 H C -0.853 174.519 175.328 0.074 0.000 1.243 266 H CA 0.108 56.189 56.048 0.055 0.000 1.163 266 H CB -1.845 27.956 29.762 0.064 0.000 1.493 266 H HN 0.304 nan 8.280 nan 0.000 0.434 267 V N 1.004 120.980 119.914 0.103 0.000 2.583 267 V HA 0.356 4.476 4.120 0.000 0.000 0.287 267 V C 0.935 177.016 176.094 -0.022 0.000 1.051 267 V CA -0.061 62.285 62.300 0.077 0.000 1.010 267 V CB 1.560 33.367 31.823 -0.026 0.000 0.988 267 V HN 0.399 nan 8.190 nan 0.000 0.478 268 R N 2.752 123.208 120.500 -0.074 0.000 2.628 268 R HA 0.798 5.138 4.340 0.000 0.000 0.288 268 R C -1.340 174.650 176.300 -0.518 0.000 0.980 268 R CA -0.684 55.194 56.100 -0.369 0.000 0.891 268 R CB 2.462 32.485 30.300 -0.461 0.000 1.188 268 R HN 0.676 nan 8.270 nan 0.000 0.450 269 V N -1.386 118.065 119.914 -0.772 0.000 2.789 269 V HA 0.714 4.835 4.120 0.000 0.000 0.311 269 V C -1.002 174.722 176.094 -0.616 0.000 1.073 269 V CA -0.941 61.011 62.300 -0.580 0.000 0.921 269 V CB 2.359 33.685 31.823 -0.828 0.000 1.009 269 V HN 0.685 nan 8.190 nan 0.000 0.426 270 W N 0.380 121.745 121.300 0.108 0.000 2.864 270 W HA 0.565 5.225 4.660 0.000 0.000 0.343 270 W C -0.512 176.201 176.519 0.322 0.000 1.109 270 W CA -0.788 56.687 57.345 0.217 0.000 1.192 270 W CB 1.881 31.498 29.460 0.262 0.000 1.426 270 W HN 1.120 nan 8.180 nan 0.000 0.529 271 C N 2.618 122.221 119.300 0.506 0.000 2.329 271 C HA -0.170 4.290 4.460 0.000 0.000 0.248 271 C C -1.884 173.290 174.990 0.306 0.000 1.015 271 C CA -1.230 57.998 59.018 0.350 0.000 2.869 271 C CB -2.504 25.409 27.740 0.290 0.000 1.688 271 C HN 0.137 nan 8.230 nan 0.000 0.347 272 P HA 0.347 nan 4.420 nan 0.000 0.268 272 P C 0.137 177.451 177.300 0.023 0.000 1.208 272 P CA 0.715 63.911 63.100 0.160 0.000 0.777 272 P CB 0.568 32.350 31.700 0.137 0.000 0.875 273 R N 1.883 122.340 120.500 -0.072 0.000 2.771 273 R HA 0.500 4.840 4.340 0.000 0.000 0.274 273 R C -2.485 173.702 176.300 -0.189 0.000 0.987 273 R CA -2.158 53.856 56.100 -0.142 0.000 0.908 273 R CB 1.186 31.359 30.300 -0.212 0.000 1.213 273 R HN 0.321 nan 8.270 nan 0.000 0.468 274 P HA 0.084 nan 4.420 nan 0.000 0.268 274 P C -2.382 174.715 177.300 -0.338 0.000 1.204 274 P CA -0.991 61.981 63.100 -0.213 0.000 0.768 274 P CB -0.210 31.405 31.700 -0.141 0.000 0.842 275 P HA 0.174 nan 4.420 nan 0.000 0.272 275 P C -0.068 177.058 177.300 -0.290 0.000 1.223 275 P CA -0.384 62.344 63.100 -0.620 0.000 0.784 275 P CB 0.444 31.684 31.700 -0.767 0.000 0.923 276 R N 1.699 122.070 120.500 -0.216 0.000 2.480 276 R HA 0.210 4.550 4.340 0.000 0.000 0.303 276 R C 0.855 177.040 176.300 -0.191 0.000 0.985 276 R CA 0.691 56.676 56.100 -0.192 0.000 1.051 276 R CB -0.724 29.380 30.300 -0.327 0.000 0.935 276 R HN 0.562 nan 8.270 nan 0.000 0.410 277 A N 4.227 126.957 122.820 -0.150 0.000 2.197 277 A HA 0.206 4.526 4.320 0.000 0.000 0.210 277 A C 0.052 177.565 177.584 -0.117 0.000 1.180 277 A CA 0.548 52.513 52.037 -0.121 0.000 0.846 277 A CB 0.194 19.134 19.000 -0.100 0.000 0.884 277 A HN 0.534 nan 8.150 nan 0.000 0.487 278 V N -3.586 116.249 119.914 -0.131 0.000 2.864 278 V HA 0.638 4.758 4.120 0.000 0.000 0.314 278 V C -3.193 172.826 176.094 -0.125 0.000 1.073 278 V CA -3.045 59.191 62.300 -0.105 0.000 0.956 278 V CB 1.394 33.164 31.823 -0.089 0.000 1.023 278 V HN 0.054 nan 8.190 nan 0.000 0.435 279 P HA 0.107 nan 4.420 nan 0.000 0.264 279 P C -0.863 176.467 177.300 0.049 0.000 1.183 279 P CA 0.351 63.435 63.100 -0.026 0.000 0.763 279 P CB -0.149 31.578 31.700 0.046 0.000 0.807 280 Y N 1.734 122.117 120.300 0.138 0.000 2.702 280 Y HA 0.010 4.560 4.550 0.000 0.000 0.336 280 Y C 0.729 176.769 175.900 0.234 0.000 1.235 280 Y CA 0.902 59.100 58.100 0.163 0.000 1.492 280 Y CB -0.034 38.496 38.460 0.118 0.000 1.308 280 Y HN 0.366 nan 8.280 nan 0.000 0.589 281 Y N 2.511 122.964 120.300 0.255 0.000 2.662 281 Y HA 0.524 5.074 4.550 0.000 0.000 0.358 281 Y C 0.251 176.218 175.900 0.112 0.000 1.041 281 Y CA -0.139 58.052 58.100 0.153 0.000 1.184 281 Y CB 0.388 38.924 38.460 0.126 0.000 1.114 281 Y HN 0.850 nan 8.280 nan 0.000 0.650 282 G N 4.563 113.283 108.800 -0.134 0.000 2.660 282 G HA2 -0.222 3.739 3.960 0.000 0.000 0.215 282 G HA3 -0.222 3.739 3.960 0.000 0.000 0.215 282 G C -2.085 172.756 174.900 -0.098 0.000 1.345 282 G CA -0.427 44.562 45.100 -0.187 0.000 0.877 282 G HN 0.322 nan 8.290 nan 0.000 0.549 283 P HA 0.216 nan 4.420 nan 0.000 0.236 283 P C 1.266 178.509 177.300 -0.094 0.000 1.177 283 P CA 1.853 64.875 63.100 -0.131 0.000 0.773 283 P CB 0.067 31.681 31.700 -0.143 0.000 0.878 284 G N 0.065 108.847 108.800 -0.030 0.000 2.702 284 G HA2 0.340 4.300 3.960 0.000 0.000 0.254 284 G HA3 0.340 4.300 3.960 0.000 0.000 0.254 284 G C 0.650 175.626 174.900 0.127 0.000 1.380 284 G CA -0.005 45.110 45.100 0.024 0.000 1.042 284 G HN -0.027 nan 8.290 nan 0.000 0.557 285 V N -1.737 118.283 119.914 0.176 0.000 3.623 285 V HA 0.174 4.295 4.120 0.000 0.000 0.271 285 V C -0.159 176.024 176.094 0.148 0.000 1.248 285 V CA -0.170 62.272 62.300 0.236 0.000 1.156 285 V CB -0.974 31.008 31.823 0.264 0.000 0.870 285 V HN 0.315 nan 8.190 nan 0.000 0.453 286 D N 2.604 123.068 120.400 0.106 0.000 2.493 286 D HA 0.166 4.806 4.640 0.000 0.000 0.240 286 D C -0.334 176.067 176.300 0.167 0.000 1.142 286 D CA 0.612 54.627 54.000 0.026 0.000 0.872 286 D CB 0.514 41.408 40.800 0.156 0.000 1.173 286 D HN 0.678 nan 8.370 nan 0.000 0.467 287 Y N -0.417 119.986 120.300 0.172 0.000 2.457 287 Y HA 0.548 5.098 4.550 0.000 0.000 0.333 287 Y C 0.943 176.811 175.900 -0.053 0.000 1.119 287 Y CA -1.262 56.890 58.100 0.087 0.000 1.143 287 Y CB 1.442 39.921 38.460 0.032 0.000 1.230 287 Y HN 0.288 nan 8.280 nan 0.000 0.469 288 R N 0.608 121.121 120.500 0.021 0.000 2.580 288 R HA 0.339 4.679 4.340 0.000 0.000 0.169 288 R C -0.335 175.907 176.300 -0.096 0.000 1.399 288 R CA 0.038 55.994 56.100 -0.240 0.000 1.206 288 R CB 0.535 30.334 30.300 -0.835 0.000 1.215 288 R HN 0.839 nan 8.270 nan 0.000 0.486 289 N N -0.265 118.380 118.700 -0.092 0.000 3.278 289 N HA 0.210 4.950 4.740 0.000 0.000 0.307 289 N C -1.361 174.127 175.510 -0.038 0.000 1.551 289 N CA -0.487 52.529 53.050 -0.056 0.000 0.794 289 N CB 1.629 40.080 38.487 -0.060 0.000 1.770 289 N HN 0.244 nan 8.380 nan 0.000 0.612 290 N N 0.810 119.486 118.700 -0.041 0.000 2.756 290 N HA -0.157 4.583 4.740 0.000 0.000 0.248 290 N C 0.035 175.507 175.510 -0.064 0.000 1.062 290 N CA 0.291 53.316 53.050 -0.041 0.000 0.696 290 N CB -1.504 36.968 38.487 -0.024 0.000 0.946 290 N HN 0.470 nan 8.380 nan 0.000 0.548 291 L N 0.143 121.313 121.223 -0.088 0.000 2.682 291 L HA 0.022 4.362 4.340 0.000 0.000 0.240 291 L C 0.669 177.468 176.870 -0.117 0.000 1.178 291 L CA 0.361 55.117 54.840 -0.139 0.000 0.970 291 L CB -0.262 41.683 42.059 -0.191 0.000 1.179 291 L HN 0.139 nan 8.230 nan 0.000 0.435 292 D N -1.488 118.863 120.400 -0.082 0.000 2.795 292 D HA 0.181 4.821 4.640 0.000 0.000 0.335 292 D C -1.621 174.644 176.300 -0.057 0.000 1.262 292 D CA -1.491 52.468 54.000 -0.068 0.000 0.885 292 D CB 0.575 41.343 40.800 -0.053 0.000 1.047 292 D HN 0.018 nan 8.370 nan 0.000 0.500 293 P HA 0.009 nan 4.420 nan 0.000 0.220 293 P C 0.327 177.603 177.300 -0.040 0.000 1.148 293 P CA 0.390 63.458 63.100 -0.053 0.000 0.803 293 P CB 0.503 32.166 31.700 -0.062 0.000 0.782 294 L N -0.238 120.960 121.223 -0.040 0.000 2.289 294 L HA 0.205 4.545 4.340 0.000 0.000 0.285 294 L C 0.695 177.549 176.870 -0.027 0.000 1.049 294 L CA -0.446 54.375 54.840 -0.032 0.000 0.804 294 L CB 1.276 43.315 42.059 -0.034 0.000 1.195 294 L HN -0.216 nan 8.230 nan 0.000 0.428 295 S N 1.133 116.820 115.700 -0.021 0.000 2.589 295 S HA 0.056 4.526 4.470 0.000 0.000 0.265 295 S C -0.031 174.558 174.600 -0.019 0.000 1.342 295 S CA -0.559 57.630 58.200 -0.018 0.000 1.005 295 S CB 0.624 63.816 63.200 -0.013 0.000 0.909 295 S HN 0.593 nan 8.310 nan 0.000 0.555 296 E N 0.774 120.963 120.200 -0.017 0.000 2.259 296 E HA 0.322 4.672 4.350 0.000 0.000 0.281 296 E C -0.660 175.930 176.600 -0.016 0.000 1.037 296 E CA -0.333 56.057 56.400 -0.018 0.000 0.854 296 E CB 0.437 30.127 29.700 -0.016 0.000 1.051 296 E HN 0.315 nan 8.360 nan 0.000 0.409 297 K N 2.715 123.103 120.400 -0.020 0.000 2.535 297 K HA 0.414 4.734 4.320 0.000 0.000 0.251 297 K C -0.801 175.781 176.600 -0.030 0.000 0.942 297 K CA -0.499 55.775 56.287 -0.021 0.000 0.798 297 K CB 1.845 34.334 32.500 -0.019 0.000 1.267 297 K HN 0.540 nan 8.250 nan 0.000 0.434 298 G N 2.963 111.743 108.800 -0.034 0.000 2.441 298 G HA2 0.110 4.070 3.960 0.000 0.000 0.243 298 G HA3 0.110 4.070 3.960 0.000 0.000 0.243 298 G C 0.624 175.487 174.900 -0.062 0.000 1.281 298 G CA -0.402 44.672 45.100 -0.043 0.000 0.854 298 G HN 0.684 nan 8.290 nan 0.000 0.560 299 L N 1.921 123.107 121.223 -0.061 0.000 2.081 299 L HA -0.077 4.263 4.340 0.000 0.000 0.212 299 L C 2.624 179.427 176.870 -0.111 0.000 1.080 299 L CA 2.588 57.384 54.840 -0.072 0.000 0.754 299 L CB -0.286 41.738 42.059 -0.058 0.000 0.893 299 L HN 0.658 nan 8.230 nan 0.000 0.433 300 T N -4.137 110.340 114.554 -0.127 0.000 3.275 300 T HA 0.275 4.625 4.350 0.000 0.000 0.265 300 T C 0.272 174.815 174.700 -0.261 0.000 0.978 300 T CA -0.368 61.613 62.100 -0.198 0.000 0.923 300 T CB -0.519 68.263 68.868 -0.143 0.000 1.126 300 T HN 0.118 nan 8.240 nan 0.000 0.538 301 T N 1.972 116.388 114.554 -0.229 0.000 2.792 301 T HA 0.537 4.887 4.350 0.000 0.000 0.280 301 T C -0.665 173.924 174.700 -0.184 0.000 0.990 301 T CA -0.490 61.503 62.100 -0.177 0.000 0.960 301 T CB 0.814 69.643 68.868 -0.065 0.000 0.939 301 T HN 0.241 nan 8.240 nan 0.000 0.439 302 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 302 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758