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 1jak_1_A DATA FIRST_RESID 8 DATA SEQUENCE DRKAPVRPTP LDRVIPAPAS VDPGGAPYRI TRGTHIRVDD SREARRVGDY DATA SEQUENCE LADLLRPATG YRLPVTAHGH GGIRLRLAGG PYGDEGYRLD SGPAGVTITA DATA SEQUENCE RKAAGLFHGV QTLRQLLPPA VEKDSAQPGP WLVAGGTIED TPRYAWRSAM DATA SEQUENCE LDVSRHFFGV DEVKRYIDRV ARYKYNKLHL HLSDDQGWRI AIDSWPRLAT DATA SEQUENCE YGGSTEVGGG PGGYYTKAEY KEIVRYAASR HLEVVPEIDM PGHTNAALAS DATA SEQUENCE YAELNcDGVA PPLYTGTKVG FSSLcVDKDV TYDFVDDVIG ELAALTPGRY DATA SEQUENCE LHIGGDEAHS TPKADFVAFM KRVQPIVAKY GKTVVGWHQL AGAEPVEGAL DATA SEQUENCE VQYWGLDRTG DAEKAEVAEA ARNGTGLILS PADRTYLDMK YTKDTPLGLS DATA SEQUENCE WAGYVEVQRS YDWDPAGYLP GAPADAVRGV EAPLWTETLS DPDQLDYMAF DATA SEQUENCE PRLPGVAELG WSPASTHDWD TYKVRLAAQA PYWEAAGIDF YRSPQVPWT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.252 176.300 -0.081 0.000 2.045 8 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 8 D CB 0.000 40.756 40.800 -0.073 0.000 0.688 9 R N 0.736 121.194 120.500 -0.071 0.000 2.091 9 R HA -0.098 4.241 4.340 -0.002 0.000 0.238 9 R C 1.381 177.606 176.300 -0.125 0.000 1.136 9 R CA 1.497 57.551 56.100 -0.078 0.000 0.959 9 R CB 0.021 30.290 30.300 -0.052 0.000 0.856 9 R HN -0.003 nan 8.270 nan 0.000 0.437 10 K N -0.069 120.255 120.400 -0.127 0.000 2.116 10 K HA 0.067 4.386 4.320 -0.002 0.000 0.203 10 K C 0.554 177.037 176.600 -0.195 0.000 1.052 10 K CA 1.161 57.349 56.287 -0.164 0.000 0.952 10 K CB 0.525 32.952 32.500 -0.122 0.000 0.729 10 K HN 0.120 nan 8.250 nan 0.000 0.446 11 A N 1.347 124.062 122.820 -0.174 0.000 3.082 11 A HA 0.402 4.721 4.320 -0.002 0.000 0.328 11 A C -2.739 174.745 177.584 -0.168 0.000 1.089 11 A CA -1.486 50.426 52.037 -0.208 0.000 0.802 11 A CB 0.134 18.992 19.000 -0.236 0.000 1.138 11 A HN -0.083 nan 8.150 nan 0.000 0.474 12 P HA 0.061 nan 4.420 nan 0.000 0.266 12 P C 1.319 178.555 177.300 -0.106 0.000 1.193 12 P CA -0.028 63.008 63.100 -0.105 0.000 0.770 12 P CB 0.867 32.518 31.700 -0.082 0.000 0.836 13 V N 2.076 121.939 119.914 -0.084 0.000 2.358 13 V HA -0.135 3.983 4.120 -0.002 0.000 0.246 13 V C 1.323 177.375 176.094 -0.070 0.000 1.047 13 V CA 1.720 63.973 62.300 -0.079 0.000 1.035 13 V CB -0.597 31.189 31.823 -0.061 0.000 0.658 13 V HN 0.524 nan 8.190 nan 0.000 0.452 14 R N 0.364 120.831 120.500 -0.056 0.000 2.787 14 R HA 0.419 4.758 4.340 -0.002 0.000 0.271 14 R C -2.538 173.742 176.300 -0.034 0.000 0.993 14 R CA -2.021 54.054 56.100 -0.041 0.000 0.993 14 R CB 0.818 31.099 30.300 -0.031 0.000 1.155 14 R HN 0.155 nan 8.270 nan 0.000 0.486 15 P HA 0.007 nan 4.420 nan 0.000 0.271 15 P C -0.190 177.113 177.300 0.005 0.000 1.218 15 P CA -0.155 62.946 63.100 0.001 0.000 0.780 15 P CB 0.447 32.157 31.700 0.018 0.000 0.901 16 T N 0.039 114.605 114.554 0.020 0.000 2.926 16 T HA 0.235 4.584 4.350 -0.002 0.000 0.307 16 T C -2.271 172.432 174.700 0.006 0.000 1.059 16 T CA -1.447 60.662 62.100 0.015 0.000 1.122 16 T CB -0.897 67.996 68.868 0.042 0.000 0.972 16 T HN 0.234 nan 8.240 nan 0.000 0.545 17 P HA 0.038 nan 4.420 nan 0.000 0.265 17 P C 0.863 178.159 177.300 -0.006 0.000 1.187 17 P CA -0.450 62.643 63.100 -0.011 0.000 0.766 17 P CB 0.300 31.984 31.700 -0.026 0.000 0.820 18 L N 3.442 124.668 121.223 0.004 0.000 2.187 18 L HA -0.165 4.174 4.340 -0.002 0.000 0.213 18 L C 1.507 178.380 176.870 0.006 0.000 1.100 18 L CA 1.976 56.823 54.840 0.012 0.000 0.765 18 L CB -0.830 41.241 42.059 0.021 0.000 0.904 18 L HN 0.433 nan 8.230 nan 0.000 0.437 19 D N -1.225 119.173 120.400 -0.004 0.000 2.350 19 D HA -0.150 4.489 4.640 -0.002 0.000 0.213 19 D C 1.325 177.609 176.300 -0.028 0.000 1.031 19 D CA -0.090 53.906 54.000 -0.005 0.000 0.861 19 D CB -0.315 40.482 40.800 -0.004 0.000 0.926 19 D HN 0.284 nan 8.370 nan 0.000 0.520 20 R N 1.418 121.890 120.500 -0.046 0.000 4.164 20 R HA 0.243 4.582 4.340 -0.002 0.000 0.195 20 R C -0.451 175.786 176.300 -0.105 0.000 1.712 20 R CA -0.232 55.818 56.100 -0.085 0.000 1.457 20 R CB -0.283 29.963 30.300 -0.089 0.000 1.387 20 R HN 0.115 nan 8.270 nan 0.000 0.785 21 V N -0.685 119.180 119.914 -0.082 0.000 3.114 21 V HA 0.647 4.766 4.120 -0.002 0.000 0.308 21 V C -0.647 175.424 176.094 -0.038 0.000 1.168 21 V CA -1.152 61.097 62.300 -0.085 0.000 1.015 21 V CB 2.400 34.185 31.823 -0.064 0.000 1.050 21 V HN 0.217 nan 8.190 nan 0.000 0.433 22 I N 2.482 123.049 120.570 -0.006 0.000 2.466 22 I HA 0.549 4.718 4.170 -0.002 0.000 0.289 22 I C -2.627 173.542 176.117 0.087 0.000 1.026 22 I CA -2.092 59.258 61.300 0.084 0.000 1.078 22 I CB 2.710 40.786 38.000 0.127 0.000 1.249 22 I HN 0.488 nan 8.210 nan 0.000 0.429 23 P HA 0.107 nan 4.420 nan 0.000 0.272 23 P C -0.534 176.802 177.300 0.059 0.000 1.230 23 P CA -0.324 62.797 63.100 0.035 0.000 0.788 23 P CB 0.610 32.288 31.700 -0.036 0.000 0.949 24 A N 3.975 126.887 122.820 0.154 0.000 2.520 24 A HA 0.284 4.603 4.320 -0.002 0.000 0.245 24 A C -2.107 175.584 177.584 0.179 0.000 1.072 24 A CA -0.726 51.395 52.037 0.140 0.000 0.761 24 A CB -1.241 17.852 19.000 0.156 0.000 1.004 24 A HN 0.385 nan 8.150 nan 0.000 0.499 25 P HA 0.262 nan 4.420 nan 0.000 0.274 25 P C 0.822 178.217 177.300 0.157 0.000 1.231 25 P CA 0.339 63.552 63.100 0.188 0.000 0.790 25 P CB 0.992 32.761 31.700 0.115 0.000 0.951 26 A N 1.470 124.384 122.820 0.156 0.000 1.933 26 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 26 A C 1.102 178.711 177.584 0.041 0.000 1.175 26 A CA 1.798 53.876 52.037 0.069 0.000 0.628 26 A CB -0.584 18.425 19.000 0.016 0.000 0.814 26 A HN 0.514 nan 8.150 nan 0.000 0.444 27 S N -1.401 114.321 115.700 0.036 0.000 2.614 27 S HA 0.541 5.010 4.470 -0.002 0.000 0.275 27 S C -1.452 173.163 174.600 0.024 0.000 1.161 27 S CA -0.511 57.704 58.200 0.025 0.000 0.969 27 S CB 1.538 64.748 63.200 0.018 0.000 1.059 27 S HN 0.373 nan 8.310 nan 0.000 0.482 28 V N 4.201 124.130 119.914 0.026 0.000 2.483 28 V HA 0.529 4.648 4.120 -0.002 0.000 0.297 28 V C -1.044 175.062 176.094 0.020 0.000 1.027 28 V CA -0.677 61.638 62.300 0.025 0.000 0.855 28 V CB 1.835 33.673 31.823 0.026 0.000 0.995 28 V HN 0.900 nan 8.190 nan 0.000 0.424 29 D N 6.503 126.916 120.400 0.021 0.000 2.404 29 D HA 0.392 5.031 4.640 -0.002 0.000 0.267 29 D C -2.435 173.877 176.300 0.019 0.000 1.194 29 D CA -1.643 52.368 54.000 0.019 0.000 0.910 29 D CB 1.803 42.615 40.800 0.019 0.000 1.090 29 D HN 0.304 nan 8.370 nan 0.000 0.511 30 P HA 0.475 nan 4.420 nan 0.000 0.271 30 P C 0.046 177.356 177.300 0.017 0.000 1.218 30 P CA -0.128 62.983 63.100 0.018 0.000 0.780 30 P CB 1.514 33.222 31.700 0.013 0.000 0.901 31 G N -0.577 108.235 108.800 0.020 0.000 2.429 31 G HA2 0.520 4.479 3.960 -0.002 0.000 0.300 31 G HA3 0.520 4.479 3.960 -0.002 0.000 0.300 31 G C -0.409 174.505 174.900 0.023 0.000 1.598 31 G CA 0.468 45.579 45.100 0.018 0.000 0.863 31 G HN 0.770 nan 8.290 nan 0.000 0.614 32 G N -0.476 108.337 108.800 0.020 0.000 2.750 32 G HA2 0.421 4.380 3.960 -0.002 0.000 0.228 32 G HA3 0.421 4.380 3.960 -0.002 0.000 0.228 32 G C 0.579 175.496 174.900 0.027 0.000 1.367 32 G CA 0.609 45.723 45.100 0.024 0.000 0.871 32 G HN 2.421 nan 8.290 nan 0.000 0.560 33 A N 1.223 124.062 122.820 0.033 0.000 2.304 33 A HA 0.853 5.172 4.320 -0.002 0.000 0.271 33 A C -0.987 176.631 177.584 0.056 0.000 1.091 33 A CA -0.207 51.852 52.037 0.036 0.000 0.812 33 A CB 0.582 19.602 19.000 0.033 0.000 1.056 33 A HN 0.895 nan 8.150 nan 0.000 0.489 34 P HA 0.241 nan 4.420 nan 0.000 0.279 34 P C -1.258 176.124 177.300 0.136 0.000 1.276 34 P CA -0.114 63.038 63.100 0.087 0.000 0.801 34 P CB 0.546 32.279 31.700 0.056 0.000 1.127 35 Y N 0.502 120.825 120.300 0.039 0.000 2.419 35 Y HA 0.505 5.054 4.550 -0.002 0.000 0.328 35 Y C 0.081 176.022 175.900 0.069 0.000 1.162 35 Y CA -0.955 57.174 58.100 0.048 0.000 1.174 35 Y CB 1.325 39.814 38.460 0.049 0.000 1.228 35 Y HN 0.284 nan 8.280 nan 0.000 0.473 36 R N 6.892 126.883 120.500 -0.848 0.000 2.483 36 R HA 0.463 4.802 4.340 -0.002 0.000 0.303 36 R C -1.528 174.302 176.300 -0.783 0.000 0.987 36 R CA -0.600 55.177 56.100 -0.538 0.000 0.881 36 R CB 0.760 30.912 30.300 -0.247 0.000 1.177 36 R HN 0.849 nan 8.270 nan 0.000 0.451 37 I N 4.466 124.854 120.570 -0.303 0.000 2.471 37 I HA 0.097 4.265 4.170 -0.002 0.000 0.286 37 I C 0.789 177.017 176.117 0.186 0.000 1.079 37 I CA 0.247 61.541 61.300 -0.011 0.000 1.398 37 I CB 1.214 39.358 38.000 0.239 0.000 1.403 37 I HN 0.656 nan 8.210 nan 0.000 0.530 38 T N 2.300 116.865 114.554 0.017 0.000 2.926 38 T HA 0.352 4.701 4.350 -0.002 0.000 0.289 38 T C 1.111 175.363 174.700 -0.746 0.000 1.054 38 T CA -1.006 61.015 62.100 -0.131 0.000 1.015 38 T CB 1.592 70.398 68.868 -0.104 0.000 1.167 38 T HN 0.731 nan 8.240 nan 0.000 0.526 39 R N 0.334 120.187 120.500 -1.078 0.000 2.133 39 R HA -0.072 4.267 4.340 -0.002 0.000 0.247 39 R C 1.761 177.728 176.300 -0.555 0.000 1.151 39 R CA 1.991 57.335 56.100 -1.259 0.000 0.971 39 R CB -1.253 28.760 30.300 -0.479 0.000 0.866 39 R HN 0.729 nan 8.270 nan 0.000 0.447 40 G N 0.700 109.337 108.800 -0.273 0.000 3.141 40 G HA2 0.030 3.989 3.960 -0.002 0.000 0.218 40 G HA3 0.030 3.989 3.960 -0.002 0.000 0.218 40 G C -0.210 174.746 174.900 0.093 0.000 1.170 40 G CA -0.270 44.801 45.100 -0.049 0.000 0.769 40 G HN 0.234 nan 8.290 nan 0.000 0.546 41 T N 1.839 116.411 114.554 0.030 0.000 2.902 41 T HA 0.201 4.549 4.350 -0.002 0.000 0.301 41 T C -0.359 174.517 174.700 0.293 0.000 1.012 41 T CA 0.334 62.533 62.100 0.165 0.000 1.151 41 T CB 0.559 69.528 68.868 0.169 0.000 0.946 41 T HN 0.259 nan 8.240 nan 0.000 0.542 42 H N 1.492 120.585 119.070 0.037 0.000 2.533 42 H HA 0.533 5.088 4.556 -0.002 0.000 0.343 42 H C 0.044 175.386 175.328 0.023 0.000 1.160 42 H CA -1.219 54.845 56.048 0.027 0.000 1.218 42 H CB 0.796 30.575 29.762 0.028 0.000 1.566 42 H HN 0.464 nan 8.280 nan 0.000 0.522 43 I N 2.438 123.070 120.570 0.104 0.000 2.330 43 I HA 0.220 4.389 4.170 -0.002 0.000 0.286 43 I C 0.026 176.167 176.117 0.040 0.000 1.025 43 I CA -0.715 60.615 61.300 0.049 0.000 1.197 43 I CB 0.582 38.590 38.000 0.014 0.000 1.358 43 I HN 0.219 nan 8.210 nan 0.000 0.467 44 R N 6.926 127.443 120.500 0.029 0.000 2.254 44 R HA 0.604 4.943 4.340 -0.002 0.000 0.318 44 R C -0.985 175.299 176.300 -0.027 0.000 1.031 44 R CA -0.356 55.744 56.100 0.000 0.000 0.905 44 R CB 0.916 31.206 30.300 -0.016 0.000 1.050 44 R HN 0.477 nan 8.270 nan 0.000 0.456 45 V N -0.231 119.658 119.914 -0.042 0.000 3.126 45 V HA 0.615 4.734 4.120 -0.002 0.000 0.314 45 V C -0.560 175.490 176.094 -0.073 0.000 1.138 45 V CA -1.164 61.109 62.300 -0.045 0.000 1.034 45 V CB 2.148 33.954 31.823 -0.028 0.000 1.075 45 V HN 0.670 nan 8.190 nan 0.000 0.442 46 D N 1.047 121.411 120.400 -0.061 0.000 2.357 46 D HA 0.159 4.798 4.640 -0.002 0.000 0.242 46 D C -0.409 175.842 176.300 -0.081 0.000 1.153 46 D CA 0.226 54.182 54.000 -0.072 0.000 0.918 46 D CB 1.038 41.811 40.800 -0.045 0.000 1.181 46 D HN 0.850 nan 8.370 nan 0.000 0.435 47 D N 0.216 120.557 120.400 -0.098 0.000 2.671 47 D HA 0.071 4.710 4.640 -0.002 0.000 0.228 47 D C -0.765 175.509 176.300 -0.044 0.000 1.102 47 D CA -0.167 53.780 54.000 -0.088 0.000 1.044 47 D CB -0.501 40.239 40.800 -0.101 0.000 1.113 47 D HN 0.255 nan 8.370 nan 0.000 0.480 48 S N 0.197 115.877 115.700 -0.034 0.000 2.556 48 S HA 0.419 4.888 4.470 -0.002 0.000 0.271 48 S C 0.774 175.366 174.600 -0.014 0.000 1.135 48 S CA -1.046 57.143 58.200 -0.019 0.000 0.858 48 S CB 2.267 65.458 63.200 -0.016 0.000 1.114 48 S HN 0.085 nan 8.310 nan 0.000 0.468 49 R N 1.772 122.267 120.500 -0.009 0.000 2.080 49 R HA -0.147 4.191 4.340 -0.002 0.000 0.236 49 R C 2.136 178.432 176.300 -0.007 0.000 1.137 49 R CA 2.578 58.673 56.100 -0.008 0.000 0.943 49 R CB -0.905 29.390 30.300 -0.010 0.000 0.846 49 R HN 0.939 nan 8.270 nan 0.000 0.431 50 E N -0.565 119.630 120.200 -0.007 0.000 2.110 50 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 50 E C 1.818 178.423 176.600 0.008 0.000 0.988 50 E CA 1.290 57.689 56.400 -0.002 0.000 0.804 50 E CB -0.362 29.339 29.700 0.001 0.000 0.745 50 E HN 0.383 nan 8.360 nan 0.000 0.458 51 A N 1.886 124.706 122.820 0.001 0.000 1.855 51 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 51 A C 2.309 179.898 177.584 0.008 0.000 1.191 51 A CA 1.346 53.383 52.037 0.000 0.000 0.613 51 A CB -0.452 18.540 19.000 -0.014 0.000 0.829 51 A HN 0.140 nan 8.150 nan 0.000 0.442 52 R N -1.009 119.493 120.500 0.002 0.000 2.127 52 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 52 R C 2.433 178.749 176.300 0.027 0.000 1.134 52 R CA 1.528 57.633 56.100 0.008 0.000 0.975 52 R CB -0.270 30.031 30.300 0.002 0.000 0.865 52 R HN 0.542 nan 8.270 nan 0.000 0.447 53 R N 0.513 121.030 120.500 0.027 0.000 2.081 53 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 53 R C 2.025 178.382 176.300 0.095 0.000 1.131 53 R CA 1.359 57.483 56.100 0.040 0.000 0.960 53 R CB -0.134 30.170 30.300 0.006 0.000 0.856 53 R HN 0.019 nan 8.270 nan 0.000 0.436 54 V N -0.182 119.791 119.914 0.099 0.000 2.548 54 V HA -0.062 4.057 4.120 -0.002 0.000 0.249 54 V C 2.266 178.455 176.094 0.157 0.000 1.055 54 V CA 1.840 64.239 62.300 0.164 0.000 1.065 54 V CB -0.701 31.190 31.823 0.113 0.000 0.681 54 V HN 0.641 nan 8.190 nan 0.000 0.462 55 G N -0.053 108.796 108.800 0.082 0.000 2.421 55 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 55 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 55 G C 1.239 176.170 174.900 0.052 0.000 1.171 55 G CA 0.979 46.109 45.100 0.049 0.000 0.775 55 G HN 0.488 nan 8.290 nan 0.000 0.543 56 D N -0.520 119.918 120.400 0.063 0.000 2.144 56 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 56 D C 1.920 178.261 176.300 0.069 0.000 0.984 56 D CA 0.777 54.806 54.000 0.049 0.000 0.834 56 D CB -0.309 40.520 40.800 0.049 0.000 0.955 56 D HN 0.408 nan 8.370 nan 0.000 0.465 57 Y N 1.428 121.734 120.300 0.010 0.000 2.145 57 Y HA -0.208 4.341 4.550 -0.002 0.000 0.286 57 Y C 2.158 178.043 175.900 -0.024 0.000 1.145 57 Y CA 1.113 59.225 58.100 0.020 0.000 1.148 57 Y CB -0.399 38.122 38.460 0.102 0.000 0.981 57 Y HN -0.062 nan 8.280 nan 0.000 0.507 58 L N 0.829 122.035 121.223 -0.028 0.000 2.017 58 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 58 L C 2.467 179.232 176.870 -0.175 0.000 1.073 58 L CA 2.196 56.947 54.840 -0.149 0.000 0.745 58 L CB -1.478 40.558 42.059 -0.040 0.000 0.894 58 L HN 0.261 nan 8.230 nan 0.000 0.432 59 A N -0.629 122.130 122.820 -0.103 0.000 1.908 59 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 59 A C 2.011 179.514 177.584 -0.135 0.000 1.181 59 A CA 2.025 54.003 52.037 -0.098 0.000 0.627 59 A CB -0.985 17.980 19.000 -0.058 0.000 0.818 59 A HN 0.561 nan 8.150 nan 0.000 0.445 60 D N -0.082 120.231 120.400 -0.146 0.000 2.144 60 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 60 D C 1.874 178.049 176.300 -0.209 0.000 0.984 60 D CA 0.951 54.859 54.000 -0.152 0.000 0.834 60 D CB -0.297 40.427 40.800 -0.128 0.000 0.955 60 D HN 0.477 nan 8.370 nan 0.000 0.465 61 L N -0.103 120.936 121.223 -0.307 0.000 2.156 61 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 61 L C 2.272 178.995 176.870 -0.246 0.000 1.095 61 L CA 0.597 55.254 54.840 -0.304 0.000 0.770 61 L CB -0.091 41.726 42.059 -0.403 0.000 0.914 61 L HN 0.044 nan 8.230 nan 0.000 0.439 62 L N -1.522 119.551 121.223 -0.250 0.000 2.354 62 L HA 0.017 4.356 4.340 -0.002 0.000 0.212 62 L C 2.601 179.278 176.870 -0.323 0.000 1.091 62 L CA 0.258 54.913 54.840 -0.307 0.000 0.828 62 L CB -0.324 41.562 42.059 -0.288 0.000 0.973 62 L HN 0.106 nan 8.230 nan 0.000 0.461 63 R N 0.570 120.939 120.500 -0.217 0.000 2.096 63 R HA -0.176 4.163 4.340 -0.002 0.000 0.240 63 R C -0.325 175.867 176.300 -0.180 0.000 1.139 63 R CA 1.779 57.775 56.100 -0.174 0.000 0.952 63 R CB -1.525 28.713 30.300 -0.104 0.000 0.854 63 R HN 0.305 nan 8.270 nan 0.000 0.436 64 P HA -0.153 nan 4.420 nan 0.000 0.214 64 P C 0.918 178.137 177.300 -0.136 0.000 1.163 64 P CA 1.868 64.897 63.100 -0.119 0.000 0.883 64 P CB -0.006 31.639 31.700 -0.093 0.000 0.788 65 A N -0.855 121.851 122.820 -0.190 0.000 1.968 65 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 65 A C 2.185 179.626 177.584 -0.238 0.000 1.169 65 A CA 2.243 54.188 52.037 -0.152 0.000 0.638 65 A CB -1.818 17.100 19.000 -0.136 0.000 0.812 65 A HN 0.350 nan 8.150 nan 0.000 0.446 66 T N -4.673 109.518 114.554 -0.605 0.000 2.976 66 T HA 0.350 4.699 4.350 -0.002 0.000 0.257 66 T C 1.683 176.028 174.700 -0.591 0.000 1.051 66 T CA 1.300 62.849 62.100 -0.918 0.000 1.141 66 T CB -0.290 67.678 68.868 -1.500 0.000 0.881 66 T HN 1.638 nan 8.240 nan 0.000 0.461 67 G N 0.581 109.192 108.800 -0.315 0.000 2.179 67 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.260 67 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.260 67 G C -0.079 174.848 174.900 0.045 0.000 0.977 67 G CA 0.234 45.276 45.100 -0.097 0.000 0.641 67 G HN 0.598 nan 8.290 nan 0.000 0.533 68 Y N 0.191 120.447 120.300 -0.074 0.000 2.379 68 Y HA 0.462 5.011 4.550 -0.002 0.000 0.337 68 Y C 1.796 177.657 175.900 -0.066 0.000 1.238 68 Y CA -0.755 57.309 58.100 -0.059 0.000 1.405 68 Y CB 0.349 38.762 38.460 -0.078 0.000 1.310 68 Y HN 0.142 nan 8.280 nan 0.000 0.569 69 R N 1.276 121.845 120.500 0.116 0.000 2.066 69 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 69 R C 0.184 176.477 176.300 -0.011 0.000 1.131 69 R CA 1.059 57.171 56.100 0.021 0.000 0.955 69 R CB -0.365 29.924 30.300 -0.018 0.000 0.851 69 R HN 0.856 nan 8.270 nan 0.000 0.432 70 L N 1.489 122.708 121.223 -0.007 0.000 3.823 70 L HA -0.137 4.201 4.340 -0.002 0.000 0.525 70 L C -2.147 174.669 176.870 -0.090 0.000 1.247 70 L CA -0.620 54.204 54.840 -0.028 0.000 0.776 70 L CB -1.232 40.826 42.059 -0.002 0.000 1.443 70 L HN 0.299 nan 8.230 nan 0.000 0.831 71 P HA 0.183 nan 4.420 nan 0.000 0.271 71 P C -0.228 176.993 177.300 -0.132 0.000 1.218 71 P CA -0.077 62.906 63.100 -0.196 0.000 0.780 71 P CB 1.430 32.925 31.700 -0.342 0.000 0.901 72 V N 3.065 122.938 119.914 -0.068 0.000 2.350 72 V HA 0.426 4.545 4.120 -0.002 0.000 0.276 72 V C 0.765 176.853 176.094 -0.011 0.000 1.028 72 V CA 0.083 62.367 62.300 -0.027 0.000 0.860 72 V CB 0.980 32.795 31.823 -0.013 0.000 0.990 72 V HN 0.732 nan 8.190 nan 0.000 0.453 73 T N 3.261 117.821 114.554 0.010 0.000 2.896 73 T HA 0.667 5.016 4.350 -0.002 0.000 0.297 73 T C 0.314 175.005 174.700 -0.016 0.000 1.108 73 T CA 0.212 62.333 62.100 0.036 0.000 1.004 73 T CB 1.979 70.909 68.868 0.103 0.000 1.159 73 T HN 0.729 nan 8.240 nan 0.000 0.499 74 A N 2.484 125.253 122.820 -0.086 0.000 2.507 74 A HA 0.496 4.815 4.320 -0.002 0.000 0.270 74 A C -0.210 176.997 177.584 -0.627 0.000 1.318 74 A CA 0.063 51.913 52.037 -0.312 0.000 0.924 74 A CB -0.556 18.230 19.000 -0.357 0.000 1.061 74 A HN 0.876 nan 8.150 nan 0.000 0.516 75 H N -2.267 116.800 119.070 -0.006 0.000 2.980 75 H HA 0.618 5.173 4.556 -0.002 0.000 0.367 75 H C 0.516 175.837 175.328 -0.012 0.000 1.206 75 H CA 0.008 56.046 56.048 -0.017 0.000 1.126 75 H CB 1.534 31.300 29.762 0.006 0.000 1.838 75 H HN 0.756 nan 8.280 nan 0.000 0.552 76 G N 0.175 109.019 108.800 0.073 0.000 2.728 76 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.294 76 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.294 76 G C -1.266 173.564 174.900 -0.117 0.000 1.342 76 G CA -0.780 44.358 45.100 0.064 0.000 0.866 76 G HN 0.805 nan 8.290 nan 0.000 0.534 77 H N 0.441 119.512 119.070 0.001 0.000 2.328 77 H HA 0.528 5.083 4.556 -0.002 0.000 0.230 77 H C 1.207 176.521 175.328 -0.023 0.000 1.481 77 H CA 0.237 56.278 56.048 -0.011 0.000 1.306 77 H CB 0.397 30.149 29.762 -0.016 0.000 1.531 77 H HN 0.936 nan 8.280 nan 0.000 0.533 78 G N 0.005 108.841 108.800 0.059 0.000 2.559 78 G HA2 0.128 4.087 3.960 -0.002 0.000 0.235 78 G HA3 0.128 4.087 3.960 -0.002 0.000 0.235 78 G C 1.292 176.209 174.900 0.029 0.000 1.266 78 G CA -0.001 45.136 45.100 0.062 0.000 0.847 78 G HN 0.648 nan 8.290 nan 0.000 0.583 79 G N 0.320 109.151 108.800 0.051 0.000 2.432 79 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.219 79 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.219 79 G C 0.675 175.455 174.900 -0.199 0.000 1.135 79 G CA 0.277 45.376 45.100 -0.001 0.000 0.767 79 G HN 0.540 nan 8.290 nan 0.000 0.550 80 I N 0.005 120.537 120.570 -0.064 0.000 2.382 80 I HA 0.412 4.581 4.170 -0.002 0.000 0.286 80 I C -0.330 175.756 176.117 -0.053 0.000 1.002 80 I CA -0.844 60.401 61.300 -0.091 0.000 1.135 80 I CB 2.098 40.092 38.000 -0.011 0.000 1.288 80 I HN -0.073 nan 8.210 nan 0.000 0.448 81 R N 7.066 127.523 120.500 -0.073 0.000 2.494 81 R HA 0.686 5.025 4.340 -0.002 0.000 0.305 81 R C -1.760 174.512 176.300 -0.046 0.000 0.959 81 R CA -0.432 55.639 56.100 -0.050 0.000 0.864 81 R CB 1.225 31.494 30.300 -0.051 0.000 1.159 81 R HN 0.598 nan 8.270 nan 0.000 0.446 82 L N 6.146 127.347 121.223 -0.036 0.000 2.298 82 L HA 0.589 4.928 4.340 -0.002 0.000 0.284 82 L C -0.233 176.621 176.870 -0.027 0.000 1.013 82 L CA -0.778 54.043 54.840 -0.032 0.000 0.824 82 L CB 1.284 43.327 42.059 -0.025 0.000 1.221 82 L HN 0.661 nan 8.230 nan 0.000 0.418 83 R N 3.795 124.284 120.500 -0.019 0.000 2.628 83 R HA 0.733 5.072 4.340 -0.002 0.000 0.288 83 R C -1.522 174.782 176.300 0.007 0.000 0.980 83 R CA -0.904 55.189 56.100 -0.011 0.000 0.891 83 R CB 1.874 32.167 30.300 -0.010 0.000 1.188 83 R HN 0.460 nan 8.270 nan 0.000 0.450 84 L N 2.467 123.695 121.223 0.008 0.000 2.264 84 L HA 0.775 5.113 4.340 -0.002 0.000 0.289 84 L C -0.177 176.712 176.870 0.032 0.000 1.044 84 L CA -0.461 54.393 54.840 0.023 0.000 0.807 84 L CB 1.548 43.614 42.059 0.013 0.000 1.192 84 L HN 0.979 nan 8.230 nan 0.000 0.425 85 A N 2.306 125.160 122.820 0.057 0.000 2.599 85 A HA 0.769 5.088 4.320 -0.002 0.000 0.290 85 A C -0.312 177.316 177.584 0.074 0.000 1.101 85 A CA -0.206 51.864 52.037 0.056 0.000 0.674 85 A CB 0.864 19.898 19.000 0.057 0.000 1.277 85 A HN 0.662 nan 8.150 nan 0.000 0.419 86 G N -1.050 107.778 108.800 0.047 0.000 2.594 86 G HA2 0.636 4.595 3.960 -0.002 0.000 0.243 86 G HA3 0.636 4.595 3.960 -0.002 0.000 0.243 86 G C 0.380 175.296 174.900 0.027 0.000 1.229 86 G CA 0.532 45.649 45.100 0.028 0.000 0.843 86 G HN 2.129 nan 8.290 nan 0.000 0.578 87 G N 0.186 108.956 108.800 -0.049 0.000 2.328 87 G HA2 0.454 4.413 3.960 -0.002 0.000 0.299 87 G HA3 0.454 4.413 3.960 -0.002 0.000 0.299 87 G C -3.035 171.610 174.900 -0.425 0.000 1.435 87 G CA -0.467 44.494 45.100 -0.232 0.000 0.865 87 G HN 0.542 nan 8.290 nan 0.000 0.601 88 P HA 0.283 nan 4.420 nan 0.000 0.218 88 P C -0.759 176.178 177.300 -0.605 0.000 1.793 88 P CA -0.059 62.717 63.100 -0.540 0.000 0.941 88 P CB -0.424 31.024 31.700 -0.420 0.000 1.919 89 Y N -0.330 119.959 120.300 -0.017 0.000 2.500 89 Y HA 0.340 4.890 4.550 -0.001 0.000 0.246 89 Y C 1.851 177.751 175.900 0.001 0.000 1.146 89 Y CA 0.069 58.162 58.100 -0.012 0.000 1.230 89 Y CB -0.183 38.289 38.460 0.020 0.000 1.214 89 Y HN 0.281 nan 8.280 nan 0.000 0.526 90 G N 0.937 109.783 108.800 0.076 0.000 2.598 90 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.269 90 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.269 90 G C 0.534 175.488 174.900 0.090 0.000 1.289 90 G CA 0.416 45.549 45.100 0.055 0.000 0.926 90 G HN 0.267 nan 8.290 nan 0.000 0.567 91 D N 0.640 121.085 120.400 0.074 0.000 2.317 91 D HA 0.054 4.693 4.640 -0.002 0.000 0.211 91 D C 1.963 178.332 176.300 0.116 0.000 0.966 91 D CA 1.453 55.501 54.000 0.081 0.000 0.876 91 D CB 0.277 41.117 40.800 0.067 0.000 0.927 91 D HN 0.689 nan 8.370 nan 0.000 0.519 92 E N -0.068 120.237 120.200 0.175 0.000 2.572 92 E HA 0.202 4.551 4.350 -0.002 0.000 0.220 92 E C 1.019 177.933 176.600 0.523 0.000 0.945 92 E CA -0.264 56.342 56.400 0.344 0.000 1.070 92 E CB 1.414 31.372 29.700 0.431 0.000 1.090 92 E HN -0.000 nan 8.360 nan 0.000 0.506 93 G N 0.814 109.818 108.800 0.340 0.000 2.588 93 G HA2 0.410 4.369 3.960 -0.002 0.000 0.281 93 G HA3 0.410 4.369 3.960 -0.002 0.000 0.281 93 G C -0.668 174.419 174.900 0.312 0.000 1.236 93 G CA -0.125 45.186 45.100 0.352 0.000 0.969 93 G HN 0.151 nan 8.290 nan 0.000 0.504 94 Y N -2.769 117.491 120.300 -0.066 0.000 2.741 94 Y HA 0.734 5.284 4.550 -0.001 0.000 0.339 94 Y C -0.861 174.597 175.900 -0.738 0.000 1.226 94 Y CA -1.609 56.230 58.100 -0.436 0.000 1.072 94 Y CB 1.164 39.532 38.460 -0.154 0.000 1.331 94 Y HN 0.699 nan 8.280 nan 0.000 0.453 95 R N 1.939 122.039 120.500 -0.667 0.000 2.621 95 R HA 0.788 5.127 4.340 -0.002 0.000 0.292 95 R C -2.253 174.044 176.300 -0.005 0.000 0.969 95 R CA -1.033 54.810 56.100 -0.429 0.000 0.887 95 R CB 1.950 32.034 30.300 -0.360 0.000 1.180 95 R HN 0.979 nan 8.270 nan 0.000 0.450 96 L N 4.152 125.416 121.223 0.068 0.000 2.372 96 L HA 0.492 4.831 4.340 -0.002 0.000 0.274 96 L C -1.538 175.358 176.870 0.043 0.000 0.988 96 L CA -0.605 54.295 54.840 0.100 0.000 0.833 96 L CB 1.682 43.849 42.059 0.181 0.000 1.236 96 L HN 0.694 nan 8.230 nan 0.000 0.410 97 D N 3.209 123.619 120.400 0.017 0.000 2.217 97 D HA 0.373 5.012 4.640 -0.002 0.000 0.243 97 D C -0.975 175.323 176.300 -0.004 0.000 1.054 97 D CA -0.030 53.977 54.000 0.010 0.000 0.838 97 D CB 2.316 43.119 40.800 0.004 0.000 1.162 97 D HN 0.360 nan 8.370 nan 0.000 0.472 98 S N 0.805 116.515 115.700 0.016 0.000 2.538 98 S HA 0.816 5.285 4.470 -0.002 0.000 0.288 98 S C -0.402 174.231 174.600 0.056 0.000 1.108 98 S CA -0.397 57.822 58.200 0.030 0.000 0.971 98 S CB 1.504 64.744 63.200 0.068 0.000 1.041 98 S HN 0.644 nan 8.310 nan 0.000 0.483 99 G N 3.556 112.406 108.800 0.082 0.000 2.430 99 G HA2 0.448 4.407 3.960 -0.002 0.000 0.300 99 G HA3 0.448 4.407 3.960 -0.002 0.000 0.300 99 G C -2.912 172.096 174.900 0.180 0.000 1.330 99 G CA -0.736 44.428 45.100 0.106 0.000 0.813 99 G HN 0.389 nan 8.290 nan 0.000 0.487 100 P HA -0.018 nan 4.420 nan 0.000 0.218 100 P C 1.827 179.245 177.300 0.197 0.000 1.146 100 P CA 2.091 65.299 63.100 0.181 0.000 0.813 100 P CB 0.230 31.987 31.700 0.094 0.000 0.778 101 A N -1.399 121.484 122.820 0.104 0.000 2.206 101 A HA 0.435 4.754 4.320 -0.002 0.000 0.211 101 A C 1.160 178.730 177.584 -0.024 0.000 1.158 101 A CA 1.116 53.184 52.037 0.051 0.000 0.761 101 A CB -0.876 18.136 19.000 0.020 0.000 0.801 101 A HN 0.342 nan 8.150 nan 0.000 0.473 102 G N -2.672 106.048 108.800 -0.135 0.000 2.343 102 G HA2 0.229 4.188 3.960 -0.002 0.000 0.465 102 G HA3 0.229 4.188 3.960 -0.002 0.000 0.465 102 G C -1.084 173.449 174.900 -0.613 0.000 1.282 102 G CA -0.388 44.288 45.100 -0.706 0.000 0.996 102 G HN 0.688 nan 8.290 nan 0.000 0.521 103 V N 0.591 120.086 119.914 -0.698 0.000 2.417 103 V HA 0.764 4.883 4.120 -0.002 0.000 0.291 103 V C 0.142 176.121 176.094 -0.191 0.000 1.024 103 V CA -0.251 61.858 62.300 -0.317 0.000 0.861 103 V CB 1.704 33.395 31.823 -0.221 0.000 0.985 103 V HN 0.981 nan 8.190 nan 0.000 0.436 104 T N 6.347 120.838 114.554 -0.105 0.000 2.812 104 T HA 0.626 4.975 4.350 -0.002 0.000 0.282 104 T C -0.434 174.245 174.700 -0.036 0.000 0.990 104 T CA -0.176 61.885 62.100 -0.066 0.000 0.960 104 T CB 1.071 69.912 68.868 -0.045 0.000 0.948 104 T HN 0.375 nan 8.240 nan 0.000 0.438 105 I N 3.204 123.752 120.570 -0.037 0.000 2.355 105 I HA 0.358 4.527 4.170 -0.002 0.000 0.288 105 I C 0.097 176.205 176.117 -0.016 0.000 0.999 105 I CA -0.518 60.769 61.300 -0.021 0.000 1.163 105 I CB 1.591 39.551 38.000 -0.066 0.000 1.316 105 I HN 0.506 nan 8.210 nan 0.000 0.454 106 T N 5.369 119.914 114.554 -0.015 0.000 2.829 106 T HA 0.838 5.186 4.350 -0.002 0.000 0.280 106 T C -0.329 174.352 174.700 -0.031 0.000 0.999 106 T CA -0.577 61.519 62.100 -0.008 0.000 0.983 106 T CB 1.985 70.868 68.868 0.025 0.000 0.968 106 T HN 0.724 nan 8.240 nan 0.000 0.446 107 A N 2.112 124.963 122.820 0.051 0.000 2.599 107 A HA 0.639 4.958 4.320 -0.002 0.000 0.290 107 A C 0.500 178.166 177.584 0.137 0.000 1.101 107 A CA -0.829 51.273 52.037 0.109 0.000 0.674 107 A CB 1.185 20.236 19.000 0.085 0.000 1.277 107 A HN 0.739 nan 8.150 nan 0.000 0.419 108 R N -0.176 120.420 120.500 0.160 0.000 2.140 108 R HA 0.152 4.491 4.340 -0.002 0.000 0.213 108 R C 0.049 176.385 176.300 0.060 0.000 1.059 108 R CA 0.912 57.076 56.100 0.106 0.000 1.000 108 R CB 0.077 30.439 30.300 0.103 0.000 0.910 108 R HN 0.576 nan 8.270 nan 0.000 0.455 109 K N -1.248 119.182 120.400 0.049 0.000 2.444 109 K HA 0.426 4.745 4.320 -0.002 0.000 0.252 109 K C 0.198 176.776 176.600 -0.037 0.000 0.993 109 K CA -0.295 55.998 56.287 0.010 0.000 0.847 109 K CB 1.797 34.303 32.500 0.010 0.000 1.340 109 K HN -0.138 nan 8.250 nan 0.000 0.446 110 A N 0.979 123.768 122.820 -0.051 0.000 1.948 110 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 110 A C 2.045 179.419 177.584 -0.350 0.000 1.177 110 A CA 2.449 54.427 52.037 -0.098 0.000 0.636 110 A CB -0.803 18.201 19.000 0.008 0.000 0.815 110 A HN 0.780 nan 8.150 nan 0.000 0.449 111 A N -0.600 121.922 122.820 -0.496 0.000 1.972 111 A HA 0.106 4.424 4.320 -0.002 0.000 0.219 111 A C 2.368 179.558 177.584 -0.657 0.000 1.169 111 A CA 1.932 53.418 52.037 -0.918 0.000 0.635 111 A CB -1.259 17.456 19.000 -0.476 0.000 0.810 111 A HN 0.726 nan 8.150 nan 0.000 0.446 112 G N -0.234 108.428 108.800 -0.230 0.000 2.402 112 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.216 112 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.216 112 G C 1.537 176.404 174.900 -0.056 0.000 1.162 112 G CA 0.923 46.034 45.100 0.018 0.000 0.777 112 G HN 0.431 nan 8.290 nan 0.000 0.539 113 L N -0.795 120.364 121.223 -0.107 0.000 2.046 113 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 113 L C 2.565 179.329 176.870 -0.176 0.000 1.077 113 L CA 0.985 55.755 54.840 -0.117 0.000 0.747 113 L CB -0.469 41.552 42.059 -0.064 0.000 0.896 113 L HN 0.210 nan 8.230 nan 0.000 0.432 114 F N 0.556 120.274 119.950 -0.386 0.000 2.126 114 F HA -0.252 4.274 4.527 -0.002 0.000 0.299 114 F C 2.522 178.137 175.800 -0.308 0.000 1.096 114 F CA 1.824 59.591 58.000 -0.389 0.000 1.255 114 F CB -0.326 38.311 39.000 -0.606 0.000 0.997 114 F HN 0.109 nan 8.300 nan 0.000 0.479 115 H N -1.481 117.473 119.070 -0.193 0.000 2.389 115 H HA -0.046 4.509 4.556 -0.002 0.000 0.299 115 H C 2.477 177.348 175.328 -0.762 0.000 1.081 115 H CA 0.518 56.355 56.048 -0.351 0.000 1.345 115 H CB -0.617 29.096 29.762 -0.082 0.000 1.393 115 H HN 0.427 nan 8.280 nan 0.000 0.520 116 G N 0.321 108.574 108.800 -0.912 0.000 2.422 116 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 116 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 116 G C 1.783 176.328 174.900 -0.593 0.000 1.146 116 G CA 0.904 45.248 45.100 -1.261 0.000 0.769 116 G HN 0.227 nan 8.290 nan 0.000 0.547 117 V N 0.549 120.203 119.914 -0.434 0.000 2.407 117 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 117 V C 2.981 178.885 176.094 -0.316 0.000 1.055 117 V CA 1.774 63.889 62.300 -0.309 0.000 1.049 117 V CB -0.273 31.395 31.823 -0.257 0.000 0.662 117 V HN 0.307 nan 8.190 nan 0.000 0.455 118 Q N -0.445 119.116 119.800 -0.399 0.000 2.170 118 Q HA -0.153 4.185 4.340 -0.002 0.000 0.203 118 Q C 2.302 178.136 176.000 -0.276 0.000 0.976 118 Q CA 1.958 57.558 55.803 -0.339 0.000 0.858 118 Q CB -0.841 27.684 28.738 -0.354 0.000 0.907 118 Q HN 0.612 nan 8.270 nan 0.000 0.433 119 T N 1.636 116.016 114.554 -0.290 0.000 2.812 119 T HA -0.071 4.278 4.350 -0.002 0.000 0.264 119 T C 1.850 176.470 174.700 -0.133 0.000 1.042 119 T CA 0.664 62.652 62.100 -0.187 0.000 1.140 119 T CB -0.235 68.559 68.868 -0.125 0.000 0.870 119 T HN 0.121 nan 8.240 nan 0.000 0.445 120 L N 2.700 123.836 121.223 -0.145 0.000 2.042 120 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 120 L C 2.476 179.314 176.870 -0.054 0.000 1.076 120 L CA 1.765 56.558 54.840 -0.079 0.000 0.749 120 L CB -0.536 41.471 42.059 -0.087 0.000 0.893 120 L HN 0.249 nan 8.230 nan 0.000 0.432 121 R N -1.094 119.350 120.500 -0.094 0.000 2.237 121 R HA -0.139 4.200 4.340 -0.002 0.000 0.219 121 R C 1.799 178.084 176.300 -0.026 0.000 1.080 121 R CA 1.433 57.499 56.100 -0.056 0.000 0.995 121 R CB -0.621 29.620 30.300 -0.099 0.000 0.875 121 R HN 0.551 nan 8.270 nan 0.000 0.462 122 Q N 0.567 120.306 119.800 -0.102 0.000 2.376 122 Q HA 0.163 4.502 4.340 -0.002 0.000 0.206 122 Q C 2.023 177.979 176.000 -0.072 0.000 0.921 122 Q CA 0.390 56.074 55.803 -0.198 0.000 0.911 122 Q CB 0.294 28.885 28.738 -0.245 0.000 1.032 122 Q HN 0.372 nan 8.270 nan 0.000 0.510 123 L N 0.324 121.544 121.223 -0.004 0.000 2.179 123 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 123 L C 0.968 177.906 176.870 0.113 0.000 1.096 123 L CA 0.312 55.178 54.840 0.044 0.000 0.779 123 L CB -0.052 42.032 42.059 0.041 0.000 0.922 123 L HN 0.148 nan 8.230 nan 0.000 0.443 124 L N 0.721 122.032 121.223 0.147 0.000 2.472 124 L HA 0.161 4.500 4.340 -0.002 0.000 0.260 124 L C -1.834 175.194 176.870 0.263 0.000 1.209 124 L CA -1.720 53.246 54.840 0.211 0.000 0.817 124 L CB 0.054 42.243 42.059 0.215 0.000 1.106 124 L HN -0.144 nan 8.230 nan 0.000 0.479 125 P HA 0.126 nan 4.420 nan 0.000 0.274 125 P C -2.399 174.778 177.300 -0.205 0.000 1.237 125 P CA -1.543 61.553 63.100 -0.008 0.000 0.793 125 P CB 0.246 31.887 31.700 -0.100 0.000 0.977 126 P HA -0.186 nan 4.420 nan 0.000 0.217 126 P C 1.478 178.591 177.300 -0.312 0.000 1.148 126 P CA 2.133 64.644 63.100 -0.981 0.000 0.828 126 P CB -0.542 30.628 31.700 -0.883 0.000 0.783 127 A N -0.572 122.156 122.820 -0.154 0.000 2.076 127 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 127 A C 2.285 179.998 177.584 0.214 0.000 1.160 127 A CA 1.407 53.452 52.037 0.014 0.000 0.653 127 A CB -1.747 17.216 19.000 -0.062 0.000 0.801 127 A HN 0.185 nan 8.150 nan 0.000 0.455 128 V N 0.093 120.168 119.914 0.267 0.000 2.867 128 V HA -0.154 3.965 4.120 -0.002 0.000 0.260 128 V C 1.921 178.027 176.094 0.021 0.000 1.099 128 V CA 2.158 64.542 62.300 0.140 0.000 1.122 128 V CB -0.564 31.329 31.823 0.117 0.000 0.708 128 V HN 0.573 nan 8.190 nan 0.000 0.490 129 E N -0.162 120.061 120.200 0.039 0.000 2.435 129 E HA 0.030 4.379 4.350 -0.002 0.000 0.195 129 E C 0.814 177.421 176.600 0.011 0.000 1.029 129 E CA 0.088 56.506 56.400 0.029 0.000 0.865 129 E CB -0.020 29.714 29.700 0.057 0.000 0.833 129 E HN 0.530 nan 8.360 nan 0.000 0.510 130 K N 1.581 121.990 120.400 0.015 0.000 2.219 130 K HA -0.010 4.309 4.320 -0.002 0.000 0.258 130 K C 0.747 177.341 176.600 -0.010 0.000 1.008 130 K CA 0.161 56.454 56.287 0.009 0.000 0.928 130 K CB 0.421 32.936 32.500 0.025 0.000 0.983 130 K HN 0.034 nan 8.250 nan 0.000 0.484 131 D N -2.034 118.361 120.400 -0.009 0.000 2.360 131 D HA -0.055 4.584 4.640 -0.002 0.000 0.210 131 D C 0.161 176.449 176.300 -0.021 0.000 1.047 131 D CA -0.170 53.819 54.000 -0.020 0.000 0.854 131 D CB 0.223 41.016 40.800 -0.012 0.000 0.936 131 D HN 0.298 nan 8.370 nan 0.000 0.514 132 S N -0.545 115.149 115.700 -0.010 0.000 2.568 132 S HA 0.726 5.195 4.470 -0.002 0.000 0.302 132 S C 0.136 174.739 174.600 0.004 0.000 1.082 132 S CA -0.859 57.337 58.200 -0.006 0.000 1.009 132 S CB 1.728 64.928 63.200 -0.000 0.000 1.069 132 S HN 0.312 nan 8.310 nan 0.000 0.500 133 A N 2.534 125.355 122.820 0.002 0.000 2.567 133 A HA 0.378 4.697 4.320 -0.002 0.000 0.240 133 A C 0.247 177.867 177.584 0.061 0.000 1.053 133 A CA 0.146 52.195 52.037 0.020 0.000 0.755 133 A CB -0.245 18.766 19.000 0.018 0.000 0.978 133 A HN 0.730 nan 8.150 nan 0.000 0.507 134 Q N 1.926 121.814 119.800 0.147 0.000 2.351 134 Q HA 0.378 4.717 4.340 -0.002 0.000 0.273 134 Q C -2.044 173.991 176.000 0.057 0.000 1.077 134 Q CA -1.913 53.953 55.803 0.106 0.000 0.843 134 Q CB 0.949 29.772 28.738 0.141 0.000 1.367 134 Q HN 0.462 nan 8.270 nan 0.000 0.449 135 P HA -0.031 nan 4.420 nan 0.000 0.223 135 P C 0.414 177.457 177.300 -0.430 0.000 1.151 135 P CA 1.409 64.412 63.100 -0.160 0.000 0.787 135 P CB 0.325 31.939 31.700 -0.144 0.000 0.788 136 G N -0.801 107.496 108.800 -0.837 0.000 2.488 136 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.237 136 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.237 136 G C -2.520 171.911 174.900 -0.782 0.000 1.209 136 G CA -0.494 43.665 45.100 -1.570 0.000 0.929 136 G HN 0.079 nan 8.290 nan 0.000 0.578 137 P HA 0.359 nan 4.420 nan 0.000 0.271 137 P C -0.547 176.394 177.300 -0.599 0.000 1.218 137 P CA 0.024 62.794 63.100 -0.549 0.000 0.780 137 P CB 0.301 31.843 31.700 -0.263 0.000 0.901 138 W N 3.028 124.305 121.300 -0.038 0.000 1.611 138 W HA 0.321 4.980 4.660 -0.002 0.000 0.395 138 W C -0.407 176.086 176.519 -0.044 0.000 0.698 138 W CA -0.572 56.752 57.345 -0.034 0.000 1.845 138 W CB -0.381 29.075 29.460 -0.007 0.000 1.818 138 W HN 0.099 nan 8.180 nan 0.000 0.270 139 L N 1.849 123.125 121.223 0.089 0.000 2.350 139 L HA 0.558 4.897 4.340 -0.002 0.000 0.275 139 L C 0.134 177.067 176.870 0.104 0.000 1.099 139 L CA -1.032 53.841 54.840 0.054 0.000 0.808 139 L CB 0.998 43.056 42.059 -0.001 0.000 1.149 139 L HN -0.170 nan 8.230 nan 0.000 0.442 140 V N 2.509 122.494 119.914 0.119 0.000 2.447 140 V HA 0.399 4.518 4.120 -0.002 0.000 0.292 140 V C 0.402 176.562 176.094 0.110 0.000 1.021 140 V CA -0.924 61.458 62.300 0.136 0.000 0.850 140 V CB 1.487 33.433 31.823 0.204 0.000 1.005 140 V HN 0.909 nan 8.190 nan 0.000 0.426 141 A N 3.696 126.561 122.820 0.074 0.000 2.609 141 A HA 0.435 4.754 4.320 -0.002 0.000 0.232 141 A C 1.009 178.632 177.584 0.065 0.000 1.041 141 A CA 0.927 52.998 52.037 0.056 0.000 0.753 141 A CB 0.061 19.083 19.000 0.038 0.000 0.966 141 A HN 1.258 nan 8.150 nan 0.000 0.510 142 G N 0.314 109.148 108.800 0.057 0.000 2.444 142 G HA2 0.666 4.625 3.960 -0.002 0.000 0.268 142 G HA3 0.666 4.625 3.960 -0.002 0.000 0.268 142 G C 0.439 175.364 174.900 0.042 0.000 1.203 142 G CA 0.423 45.557 45.100 0.057 0.000 0.835 142 G HN 2.182 nan 8.290 nan 0.000 0.543 143 G N -0.676 108.148 108.800 0.040 0.000 2.302 143 G HA2 0.416 4.375 3.960 -0.002 0.000 0.276 143 G HA3 0.416 4.375 3.960 -0.002 0.000 0.276 143 G C -0.743 174.177 174.900 0.032 0.000 1.316 143 G CA -0.184 44.935 45.100 0.032 0.000 0.988 143 G HN 1.018 nan 8.290 nan 0.000 0.479 144 T N 0.390 114.961 114.554 0.029 0.000 2.886 144 T HA 0.684 5.033 4.350 -0.002 0.000 0.292 144 T C -0.380 174.336 174.700 0.027 0.000 1.012 144 T CA -0.269 61.848 62.100 0.029 0.000 0.982 144 T CB 1.409 70.293 68.868 0.028 0.000 1.018 144 T HN 0.587 nan 8.240 nan 0.000 0.451 145 I N 2.573 123.158 120.570 0.025 0.000 2.436 145 I HA 0.392 4.560 4.170 -0.002 0.000 0.289 145 I C -0.179 175.896 176.117 -0.069 0.000 1.010 145 I CA -0.693 60.613 61.300 0.010 0.000 1.098 145 I CB 1.940 39.978 38.000 0.063 0.000 1.266 145 I HN 0.512 nan 8.210 nan 0.000 0.434 146 E N 4.815 124.969 120.200 -0.077 0.000 2.191 146 E HA 0.392 4.741 4.350 -0.002 0.000 0.263 146 E C -1.524 174.985 176.600 -0.151 0.000 0.881 146 E CA -0.694 55.643 56.400 -0.106 0.000 0.757 146 E CB 2.554 32.296 29.700 0.070 0.000 1.147 146 E HN 0.352 nan 8.360 nan 0.000 0.414 147 D N 1.956 122.135 120.400 -0.368 0.000 2.896 147 D HA 0.348 4.987 4.640 -0.002 0.000 0.241 147 D C -1.342 174.927 176.300 -0.051 0.000 1.188 147 D CA -0.279 53.605 54.000 -0.193 0.000 0.879 147 D CB 1.754 42.360 40.800 -0.323 0.000 1.553 147 D HN 0.416 nan 8.370 nan 0.000 0.515 148 T N 0.351 114.870 114.554 -0.058 0.000 2.900 148 T HA 0.736 5.085 4.350 -0.002 0.000 0.303 148 T C -2.937 171.244 174.700 -0.865 0.000 1.142 148 T CA -1.726 60.206 62.100 -0.281 0.000 1.007 148 T CB 2.246 71.020 68.868 -0.158 0.000 1.156 148 T HN 0.115 nan 8.240 nan 0.000 0.490 149 P HA 0.345 nan 4.420 nan 0.000 0.282 149 P C 0.276 177.179 177.300 -0.662 0.000 1.249 149 P CA -0.673 61.596 63.100 -1.385 0.000 0.806 149 P CB 2.021 33.036 31.700 -1.142 0.000 0.984 150 R N 1.922 122.090 120.500 -0.552 0.000 2.075 150 R HA -0.007 4.332 4.340 -0.002 0.000 0.226 150 R C -0.023 175.943 176.300 -0.557 0.000 1.114 150 R CA 1.182 56.977 56.100 -0.509 0.000 0.972 150 R CB -0.042 29.951 30.300 -0.511 0.000 0.869 150 R HN 0.458 nan 8.270 nan 0.000 0.437 151 Y N -1.787 118.445 120.300 -0.113 0.000 2.485 151 Y HA 0.459 5.009 4.550 -0.001 0.000 0.345 151 Y C 0.587 176.494 175.900 0.011 0.000 0.998 151 Y CA -0.634 57.456 58.100 -0.018 0.000 1.059 151 Y CB 2.066 40.549 38.460 0.038 0.000 1.234 151 Y HN 0.003 nan 8.280 nan 0.000 0.461 152 A N 1.913 124.884 122.820 0.252 0.000 2.132 152 A HA -0.018 4.301 4.320 -0.002 0.000 0.213 152 A C 0.110 177.833 177.584 0.232 0.000 1.154 152 A CA 0.163 52.317 52.037 0.195 0.000 0.753 152 A CB 0.065 19.174 19.000 0.181 0.000 0.826 152 A HN 0.703 nan 8.150 nan 0.000 0.469 153 W N 1.870 123.241 121.300 0.119 0.000 2.282 153 W HA 0.520 5.178 4.660 -0.002 0.000 0.322 153 W C -1.035 175.549 176.519 0.108 0.000 1.011 153 W CA -0.608 56.781 57.345 0.073 0.000 1.392 153 W CB 0.272 29.727 29.460 -0.009 0.000 1.215 153 W HN 0.086 nan 8.180 nan 0.000 0.394 154 R N 4.209 124.766 120.500 0.094 0.000 2.415 154 R HA 0.264 4.603 4.340 -0.002 0.000 0.292 154 R C -0.209 176.261 176.300 0.283 0.000 1.295 154 R CA -0.208 56.022 56.100 0.217 0.000 1.137 154 R CB 1.366 31.758 30.300 0.153 0.000 1.135 154 R HN 0.303 nan 8.270 nan 0.000 0.560 155 S N 0.451 116.365 115.700 0.358 0.000 2.638 155 S HA 0.893 5.362 4.470 -0.002 0.000 0.302 155 S C -0.525 174.188 174.600 0.189 0.000 1.096 155 S CA -0.946 57.405 58.200 0.251 0.000 0.953 155 S CB 2.426 65.688 63.200 0.103 0.000 1.107 155 S HN 0.491 nan 8.310 nan 0.000 0.503 156 A N 1.748 124.518 122.820 -0.083 0.000 2.393 156 A HA 0.757 5.076 4.320 -0.002 0.000 0.306 156 A C -0.767 176.775 177.584 -0.069 0.000 1.050 156 A CA -0.740 51.161 52.037 -0.227 0.000 0.724 156 A CB 1.465 20.117 19.000 -0.580 0.000 1.248 156 A HN 0.969 nan 8.150 nan 0.000 0.424 157 M N 2.751 122.272 119.600 -0.131 0.000 2.436 157 M HA 0.704 5.182 4.480 -0.002 0.000 0.331 157 M C -2.070 173.990 176.300 -0.400 0.000 1.135 157 M CA -1.014 54.112 55.300 -0.289 0.000 0.987 157 M CB 1.557 33.821 32.600 -0.560 0.000 1.687 157 M HN 0.697 nan 8.290 nan 0.000 0.445 158 L N 4.384 125.376 121.223 -0.385 0.000 2.356 158 L HA 0.478 4.817 4.340 -0.002 0.000 0.277 158 L C -1.210 175.443 176.870 -0.361 0.000 0.996 158 L CA -0.143 54.423 54.840 -0.456 0.000 0.822 158 L CB 1.632 43.433 42.059 -0.429 0.000 1.256 158 L HN 0.645 nan 8.230 nan 0.000 0.413 159 D N 3.569 123.745 120.400 -0.372 0.000 2.339 159 D HA 0.205 4.843 4.640 -0.002 0.000 0.241 159 D C 0.586 176.939 176.300 0.090 0.000 1.183 159 D CA -0.118 53.802 54.000 -0.133 0.000 0.859 159 D CB 1.254 41.986 40.800 -0.114 0.000 1.067 159 D HN 0.395 nan 8.370 nan 0.000 0.484 160 V N 1.336 121.360 119.914 0.183 0.000 3.376 160 V HA 0.213 4.332 4.120 -0.002 0.000 0.313 160 V C 1.279 177.550 176.094 0.294 0.000 1.393 160 V CA 0.044 62.520 62.300 0.293 0.000 1.125 160 V CB 0.140 32.137 31.823 0.290 0.000 1.037 160 V HN 0.308 nan 8.190 nan 0.000 0.440 161 S N 0.867 116.721 115.700 0.257 0.000 2.412 161 S HA 0.098 4.567 4.470 -0.002 0.000 0.223 161 S C 2.025 176.727 174.600 0.170 0.000 1.048 161 S CA 0.706 59.031 58.200 0.209 0.000 0.954 161 S CB -0.087 63.254 63.200 0.234 0.000 0.840 161 S HN 0.485 nan 8.310 nan 0.000 0.503 162 R N 0.931 121.543 120.500 0.187 0.000 2.073 162 R HA 0.150 4.489 4.340 -0.002 0.000 0.234 162 R C 0.104 176.329 176.300 -0.125 0.000 1.134 162 R CA 1.247 57.390 56.100 0.072 0.000 0.952 162 R CB -0.392 30.002 30.300 0.158 0.000 0.850 162 R HN 0.460 nan 8.270 nan 0.000 0.433 163 H N -2.290 116.867 119.070 0.145 0.000 2.667 163 H HA 0.274 4.829 4.556 -0.002 0.000 0.353 163 H C -1.380 173.930 175.328 -0.029 0.000 1.072 163 H CA -0.908 55.147 56.048 0.012 0.000 1.214 163 H CB 1.392 31.119 29.762 -0.058 0.000 1.600 163 H HN -0.057 nan 8.280 nan 0.000 0.527 164 F N 3.347 123.204 119.950 -0.155 0.000 2.429 164 F HA 0.391 4.917 4.527 -0.002 0.000 0.348 164 F C -1.230 174.314 175.800 -0.427 0.000 1.109 164 F CA -0.497 57.405 58.000 -0.164 0.000 1.232 164 F CB 0.210 39.122 39.000 -0.146 0.000 1.157 164 F HN 0.375 nan 8.300 nan 0.000 0.564 165 F N 3.706 123.140 119.950 -0.860 0.000 2.518 165 F HA 0.524 5.050 4.527 -0.002 0.000 0.323 165 F C 0.683 175.909 175.800 -0.956 0.000 1.129 165 F CA -0.799 56.823 58.000 -0.630 0.000 0.920 165 F CB 1.417 40.246 39.000 -0.286 0.000 1.160 165 F HN 0.669 nan 8.300 nan 0.000 0.440 166 G N 1.446 109.970 108.800 -0.459 0.000 2.651 166 G HA2 0.307 4.266 3.960 -0.002 0.000 0.260 166 G HA3 0.307 4.266 3.960 -0.002 0.000 0.260 166 G C 0.966 175.895 174.900 0.047 0.000 1.216 166 G CA -0.606 44.405 45.100 -0.149 0.000 0.913 166 G HN 0.521 nan 8.290 nan 0.000 0.535 167 V N 0.459 120.448 119.914 0.125 0.000 2.250 167 V HA -0.209 3.910 4.120 -0.002 0.000 0.250 167 V C 2.588 178.635 176.094 -0.079 0.000 1.060 167 V CA 2.475 64.766 62.300 -0.016 0.000 1.030 167 V CB -0.478 31.332 31.823 -0.022 0.000 0.643 167 V HN 0.646 nan 8.190 nan 0.000 0.445 168 D N -0.469 119.898 120.400 -0.054 0.000 2.178 168 D HA -0.149 4.490 4.640 -0.002 0.000 0.201 168 D C 2.227 178.500 176.300 -0.044 0.000 0.980 168 D CA 1.220 55.171 54.000 -0.081 0.000 0.842 168 D CB -0.172 40.603 40.800 -0.043 0.000 0.948 168 D HN 0.606 nan 8.370 nan 0.000 0.472 169 E N 0.086 120.292 120.200 0.010 0.000 2.152 169 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 169 E C 2.217 178.839 176.600 0.036 0.000 0.983 169 E CA 0.301 56.738 56.400 0.061 0.000 0.818 169 E CB 0.277 30.081 29.700 0.174 0.000 0.758 169 E HN 0.084 nan 8.360 nan 0.000 0.467 170 V N 1.622 121.540 119.914 0.006 0.000 2.453 170 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 170 V C 2.053 178.157 176.094 0.017 0.000 1.048 170 V CA 1.552 63.855 62.300 0.004 0.000 1.049 170 V CB -0.312 31.489 31.823 -0.037 0.000 0.672 170 V HN 0.165 nan 8.190 nan 0.000 0.457 171 K N 0.031 120.375 120.400 -0.093 0.000 2.097 171 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 171 K C 2.361 178.984 176.600 0.037 0.000 1.049 171 K CA 1.586 57.761 56.287 -0.187 0.000 0.933 171 K CB -0.240 31.849 32.500 -0.685 0.000 0.717 171 K HN 0.345 nan 8.250 nan 0.000 0.442 172 R N 0.090 120.609 120.500 0.031 0.000 2.081 172 R HA -0.201 4.138 4.340 -0.002 0.000 0.235 172 R C 2.172 178.553 176.300 0.134 0.000 1.131 172 R CA 1.479 57.632 56.100 0.088 0.000 0.960 172 R CB -0.376 29.969 30.300 0.076 0.000 0.856 172 R HN 0.188 nan 8.270 nan 0.000 0.436 173 Y N 0.969 121.273 120.300 0.006 0.000 2.242 173 Y HA -0.093 4.456 4.550 -0.002 0.000 0.291 173 Y C 1.929 177.853 175.900 0.041 0.000 1.137 173 Y CA 1.406 59.504 58.100 -0.003 0.000 1.181 173 Y CB -0.075 38.325 38.460 -0.102 0.000 0.989 173 Y HN 0.050 nan 8.280 nan 0.000 0.527 174 I N -0.159 120.476 120.570 0.109 0.000 2.208 174 I HA -0.347 3.821 4.170 -0.002 0.000 0.245 174 I C 1.850 178.019 176.117 0.087 0.000 1.097 174 I CA 1.716 63.072 61.300 0.095 0.000 1.363 174 I CB -0.343 37.792 38.000 0.226 0.000 1.051 174 I HN 0.179 nan 8.210 nan 0.000 0.413 175 D N 0.378 120.872 120.400 0.156 0.000 2.178 175 D HA -0.125 4.514 4.640 -0.002 0.000 0.202 175 D C 2.302 178.649 176.300 0.079 0.000 0.974 175 D CA 0.782 54.874 54.000 0.154 0.000 0.841 175 D CB -0.216 40.700 40.800 0.193 0.000 0.953 175 D HN 0.220 nan 8.370 nan 0.000 0.478 176 R N 0.744 121.257 120.500 0.022 0.000 2.073 176 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 176 R C 2.531 178.868 176.300 0.063 0.000 1.134 176 R CA 0.908 57.055 56.100 0.078 0.000 0.952 176 R CB -1.228 29.080 30.300 0.014 0.000 0.850 176 R HN 0.322 nan 8.270 nan 0.000 0.433 177 V N -1.487 118.355 119.914 -0.119 0.000 2.548 177 V HA 0.086 4.204 4.120 -0.002 0.000 0.249 177 V C 2.293 178.499 176.094 0.187 0.000 1.055 177 V CA 1.482 63.784 62.300 0.003 0.000 1.065 177 V CB -0.919 30.733 31.823 -0.285 0.000 0.681 177 V HN 0.152 nan 8.190 nan 0.000 0.462 178 A N 0.831 123.717 122.820 0.109 0.000 2.024 178 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 178 A C 2.353 179.945 177.584 0.013 0.000 1.164 178 A CA 1.905 54.042 52.037 0.168 0.000 0.643 178 A CB -0.651 18.493 19.000 0.239 0.000 0.806 178 A HN 0.608 nan 8.150 nan 0.000 0.451 179 R N -1.905 118.480 120.500 -0.192 0.000 2.159 179 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 179 R C 0.400 176.247 176.300 -0.755 0.000 1.131 179 R CA 1.521 57.285 56.100 -0.561 0.000 0.982 179 R CB -0.285 29.474 30.300 -0.902 0.000 0.868 179 R HN 0.704 nan 8.270 nan 0.000 0.453 180 Y N -0.055 120.290 120.300 0.075 0.000 2.658 180 Y HA 0.272 4.821 4.550 -0.002 0.000 0.276 180 Y C 0.030 175.800 175.900 -0.216 0.000 1.167 180 Y CA -0.731 57.336 58.100 -0.055 0.000 1.230 180 Y CB 0.073 38.545 38.460 0.021 0.000 1.144 180 Y HN -0.113 nan 8.280 nan 0.000 0.529 181 K N -1.719 118.615 120.400 -0.111 0.000 3.281 181 K HA -0.262 4.057 4.320 -0.002 0.000 0.295 181 K C -0.794 175.794 176.600 -0.020 0.000 1.233 181 K CA 0.407 56.568 56.287 -0.211 0.000 0.866 181 K CB -2.161 29.887 32.500 -0.754 0.000 1.265 181 K HN 0.330 nan 8.250 nan 0.000 0.482 182 Y N 1.670 122.028 120.300 0.097 0.000 2.457 182 Y HA -0.029 4.520 4.550 -0.001 0.000 0.341 182 Y C 1.727 177.694 175.900 0.113 0.000 1.240 182 Y CA 0.820 58.985 58.100 0.107 0.000 1.437 182 Y CB 0.347 38.858 38.460 0.085 0.000 1.328 182 Y HN 0.259 nan 8.280 nan 0.000 0.588 183 N N -0.185 118.654 118.700 0.232 0.000 2.143 183 N HA 0.132 4.871 4.740 -0.002 0.000 0.222 183 N C -0.983 174.527 175.510 -0.001 0.000 1.264 183 N CA -0.190 52.948 53.050 0.147 0.000 0.897 183 N CB 0.536 39.126 38.487 0.171 0.000 1.092 183 N HN 0.443 nan 8.380 nan 0.000 0.516 184 K N 0.325 120.693 120.400 -0.055 0.000 2.464 184 K HA 0.434 4.753 4.320 -0.002 0.000 0.253 184 K C -1.867 174.691 176.600 -0.071 0.000 0.933 184 K CA -0.818 55.360 56.287 -0.182 0.000 0.801 184 K CB 2.667 34.814 32.500 -0.588 0.000 1.271 184 K HN -0.015 nan 8.250 nan 0.000 0.430 185 L N 2.839 124.042 121.223 -0.034 0.000 2.345 185 L HA 0.303 4.642 4.340 -0.002 0.000 0.274 185 L C -0.946 175.986 176.870 0.104 0.000 0.999 185 L CA -0.255 54.599 54.840 0.023 0.000 0.849 185 L CB 0.887 42.954 42.059 0.014 0.000 1.220 185 L HN 0.675 nan 8.230 nan 0.000 0.422 186 H N 5.866 124.940 119.070 0.008 0.000 2.604 186 H HA 0.459 5.014 4.556 -0.002 0.000 0.306 186 H C -1.286 174.048 175.328 0.010 0.000 1.075 186 H CA -0.794 55.279 56.048 0.040 0.000 1.357 186 H CB 0.848 30.646 29.762 0.060 0.000 1.426 186 H HN 0.601 nan 8.280 nan 0.000 0.470 187 L N 5.698 127.085 121.223 0.273 0.000 2.305 187 L HA 0.119 4.458 4.340 -0.002 0.000 0.284 187 L C -0.371 176.575 176.870 0.126 0.000 1.013 187 L CA -0.789 54.128 54.840 0.128 0.000 0.819 187 L CB 1.273 43.454 42.059 0.204 0.000 1.227 187 L HN 0.721 nan 8.230 nan 0.000 0.417 188 H N 4.034 123.027 119.070 -0.129 0.000 3.008 188 H HA 0.245 4.800 4.556 -0.002 0.000 0.268 188 H C 0.632 175.957 175.328 -0.005 0.000 1.323 188 H CA -0.081 55.916 56.048 -0.084 0.000 1.401 188 H CB 0.464 30.122 29.762 -0.173 0.000 1.556 188 H HN 0.558 nan 8.280 nan 0.000 0.502 189 L N 2.529 123.662 121.223 -0.150 0.000 2.492 189 L HA 0.079 4.418 4.340 -0.002 0.000 0.223 189 L C 0.374 177.009 176.870 -0.393 0.000 1.132 189 L CA 0.337 55.073 54.840 -0.173 0.000 0.850 189 L CB -0.117 41.833 42.059 -0.182 0.000 0.966 189 L HN 0.527 nan 8.230 nan 0.000 0.454 190 S N -2.549 112.857 115.700 -0.490 0.000 2.537 190 S HA 0.622 5.091 4.470 -0.002 0.000 0.270 190 S C -1.045 173.421 174.600 -0.224 0.000 1.142 190 S CA -0.940 56.999 58.200 -0.435 0.000 0.870 190 S CB 3.268 65.988 63.200 -0.800 0.000 1.112 190 S HN 0.048 nan 8.310 nan 0.000 0.466 191 D N -0.501 119.915 120.400 0.028 0.000 3.435 191 D HA 0.218 4.857 4.640 -0.002 0.000 0.352 191 D C -0.538 175.877 176.300 0.192 0.000 1.460 191 D CA -0.369 53.730 54.000 0.165 0.000 0.935 191 D CB 1.053 42.020 40.800 0.278 0.000 1.468 191 D HN 0.492 nan 8.370 nan 0.000 0.573 192 D N -0.179 120.344 120.400 0.205 0.000 2.183 192 D HA -0.081 4.558 4.640 -0.002 0.000 0.203 192 D C 1.175 177.659 176.300 0.307 0.000 0.969 192 D CA 1.233 55.352 54.000 0.198 0.000 0.842 192 D CB 0.283 41.148 40.800 0.109 0.000 0.957 192 D HN 0.211 nan 8.370 nan 0.000 0.484 193 Q N -0.187 119.779 119.800 0.277 0.000 2.360 193 Q HA 0.359 4.698 4.340 -0.002 0.000 0.202 193 Q C 0.536 176.601 176.000 0.108 0.000 0.915 193 Q CA 0.011 55.924 55.803 0.183 0.000 0.943 193 Q CB 1.470 30.266 28.738 0.097 0.000 1.064 193 Q HN 0.122 nan 8.270 nan 0.000 0.511 194 G N -0.836 108.049 108.800 0.142 0.000 2.473 194 G HA2 0.256 4.215 3.960 -0.002 0.000 0.298 194 G HA3 0.256 4.215 3.960 -0.002 0.000 0.298 194 G C -2.436 172.567 174.900 0.171 0.000 1.575 194 G CA -0.863 44.312 45.100 0.124 0.000 0.846 194 G HN 0.076 nan 8.290 nan 0.000 0.585 195 W N 3.431 124.737 121.300 0.010 0.000 2.411 195 W HA 0.525 5.184 4.660 -0.002 0.000 0.317 195 W C -0.424 176.087 176.519 -0.012 0.000 1.030 195 W CA -1.017 56.337 57.345 0.014 0.000 1.239 195 W CB 1.629 31.103 29.460 0.024 0.000 1.304 195 W HN 0.453 nan 8.180 nan 0.000 0.437 196 R N 5.127 125.482 120.500 -0.240 0.000 2.468 196 R HA 0.173 4.512 4.340 -0.002 0.000 0.280 196 R C -0.492 175.818 176.300 0.017 0.000 0.963 196 R CA -0.415 55.629 56.100 -0.093 0.000 1.083 196 R CB 0.265 30.531 30.300 -0.057 0.000 1.200 196 R HN 0.375 nan 8.270 nan 0.000 0.541 197 I N 0.068 120.644 120.570 0.010 0.000 2.534 197 I HA 0.430 4.599 4.170 -0.002 0.000 0.288 197 I C -0.874 175.432 176.117 0.314 0.000 1.077 197 I CA -1.355 60.046 61.300 0.168 0.000 1.051 197 I CB 1.853 39.825 38.000 -0.047 0.000 1.234 197 I HN 0.093 nan 8.210 nan 0.000 0.425 198 A N 8.093 131.074 122.820 0.268 0.000 2.492 198 A HA 0.523 4.842 4.320 -0.002 0.000 0.254 198 A C -0.487 177.198 177.584 0.168 0.000 1.091 198 A CA 0.066 52.201 52.037 0.163 0.000 0.768 198 A CB -0.303 18.814 19.000 0.196 0.000 1.028 198 A HN 0.527 nan 8.150 nan 0.000 0.498 199 I N 3.385 124.044 120.570 0.149 0.000 2.382 199 I HA 0.168 4.337 4.170 -0.002 0.000 0.285 199 I C 0.131 176.312 176.117 0.108 0.000 1.007 199 I CA -0.470 60.910 61.300 0.133 0.000 1.142 199 I CB 1.196 39.280 38.000 0.140 0.000 1.289 199 I HN 0.688 nan 8.210 nan 0.000 0.453 200 D N 3.064 123.514 120.400 0.083 0.000 2.123 200 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 200 D C 1.931 178.251 176.300 0.034 0.000 0.992 200 D CA 1.646 55.679 54.000 0.056 0.000 0.833 200 D CB 0.242 41.068 40.800 0.042 0.000 0.954 200 D HN 0.599 nan 8.370 nan 0.000 0.455 201 S N -1.069 114.663 115.700 0.054 0.000 2.447 201 S HA -0.132 4.337 4.470 -0.002 0.000 0.233 201 S C 0.482 174.919 174.600 -0.271 0.000 1.006 201 S CA 0.305 58.474 58.200 -0.052 0.000 0.957 201 S CB -0.348 62.887 63.200 0.058 0.000 0.773 201 S HN 0.255 nan 8.310 nan 0.000 0.507 202 W N 1.274 122.523 121.300 -0.085 0.000 2.036 202 W HA 0.483 5.142 4.660 -0.002 0.000 0.294 202 W C -2.629 173.910 176.519 0.033 0.000 0.948 202 W CA -2.221 55.066 57.345 -0.097 0.000 1.774 202 W CB 0.735 30.032 29.460 -0.272 0.000 1.950 202 W HN 0.068 nan 8.180 nan 0.000 0.384 203 P HA -0.217 nan 4.420 nan 0.000 0.217 203 P C 1.533 178.881 177.300 0.080 0.000 1.148 203 P CA 1.931 65.090 63.100 0.099 0.000 0.828 203 P CB 0.332 32.066 31.700 0.055 0.000 0.783 204 R N -1.028 119.574 120.500 0.170 0.000 2.237 204 R HA 0.014 4.353 4.340 -0.002 0.000 0.219 204 R C 2.214 178.535 176.300 0.034 0.000 1.080 204 R CA 0.626 56.732 56.100 0.009 0.000 0.995 204 R CB -0.764 29.323 30.300 -0.355 0.000 0.875 204 R HN 0.267 nan 8.270 nan 0.000 0.462 205 L N -0.033 121.231 121.223 0.069 0.000 2.012 205 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 205 L C 2.579 179.348 176.870 -0.169 0.000 1.073 205 L CA 1.641 56.329 54.840 -0.253 0.000 0.748 205 L CB -0.547 40.974 42.059 -0.898 0.000 0.891 205 L HN 0.256 nan 8.230 nan 0.000 0.431 206 A N -0.105 122.596 122.820 -0.198 0.000 1.878 206 A HA -0.143 4.176 4.320 -0.002 0.000 0.213 206 A C 2.426 179.742 177.584 -0.448 0.000 1.192 206 A CA 1.651 53.415 52.037 -0.454 0.000 0.619 206 A CB -0.930 17.459 19.000 -1.018 0.000 0.837 206 A HN 0.482 nan 8.150 nan 0.000 0.446 207 T N -3.964 110.431 114.554 -0.266 0.000 2.833 207 T HA -0.164 4.185 4.350 -0.002 0.000 0.269 207 T C 1.729 176.464 174.700 0.058 0.000 1.054 207 T CA 1.724 63.797 62.100 -0.045 0.000 1.135 207 T CB -0.349 68.524 68.868 0.009 0.000 0.869 207 T HN 0.456 nan 8.240 nan 0.000 0.466 208 Y N 1.297 121.546 120.300 -0.084 0.000 2.472 208 Y HA 0.474 5.023 4.550 -0.002 0.000 0.288 208 Y C 2.665 178.548 175.900 -0.028 0.000 1.154 208 Y CA 0.343 58.405 58.100 -0.063 0.000 1.238 208 Y CB -0.377 38.016 38.460 -0.113 0.000 1.287 208 Y HN 0.180 nan 8.280 nan 0.000 0.524 209 G N -0.593 108.244 108.800 0.061 0.000 2.470 209 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.220 209 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.220 209 G C 1.534 176.469 174.900 0.058 0.000 1.121 209 G CA 0.855 45.992 45.100 0.062 0.000 0.766 209 G HN 0.563 nan 8.290 nan 0.000 0.553 210 G N 0.237 109.057 108.800 0.033 0.000 3.233 210 G HA2 0.208 4.167 3.960 -0.002 0.000 0.234 210 G HA3 0.208 4.167 3.960 -0.002 0.000 0.234 210 G C 1.668 176.549 174.900 -0.032 0.000 1.137 210 G CA 0.933 46.052 45.100 0.032 0.000 0.763 210 G HN 0.511 nan 8.290 nan 0.000 0.549 211 S N -0.991 114.655 115.700 -0.090 0.000 2.515 211 S HA 0.127 4.596 4.470 -0.002 0.000 0.231 211 S C 0.980 175.510 174.600 -0.117 0.000 0.987 211 S CA 1.029 59.164 58.200 -0.109 0.000 0.936 211 S CB 0.113 63.207 63.200 -0.175 0.000 0.766 211 S HN 0.256 nan 8.310 nan 0.000 0.528 212 T N 0.345 114.829 114.554 -0.116 0.000 2.618 212 T HA 0.580 4.929 4.350 -0.002 0.000 0.293 212 T C -2.007 172.645 174.700 -0.080 0.000 1.093 212 T CA -0.389 61.652 62.100 -0.098 0.000 1.061 212 T CB 1.711 70.511 68.868 -0.113 0.000 1.498 212 T HN 0.604 nan 8.240 nan 0.000 0.494 213 E N -0.620 119.523 120.200 -0.095 0.000 2.377 213 E HA 0.536 4.885 4.350 -0.002 0.000 0.266 213 E C -1.359 175.117 176.600 -0.206 0.000 1.111 213 E CA -0.986 55.336 56.400 -0.130 0.000 0.889 213 E CB 0.699 30.318 29.700 -0.135 0.000 1.644 213 E HN 0.369 nan 8.360 nan 0.000 0.464 214 V N 1.064 120.766 119.914 -0.352 0.000 2.617 214 V HA 0.262 4.381 4.120 -0.002 0.000 0.304 214 V C 1.443 177.401 176.094 -0.226 0.000 1.040 214 V CA 2.136 64.229 62.300 -0.345 0.000 1.149 214 V CB 0.089 31.643 31.823 -0.449 0.000 0.914 214 V HN 1.041 nan 8.190 nan 0.000 0.487 215 G N 3.101 111.819 108.800 -0.136 0.000 2.199 215 G HA2 0.074 4.033 3.960 -0.002 0.000 0.254 215 G HA3 0.074 4.033 3.960 -0.002 0.000 0.254 215 G C 0.990 175.855 174.900 -0.058 0.000 0.982 215 G CA 0.242 45.310 45.100 -0.053 0.000 0.632 215 G HN 2.427 nan 8.290 nan 0.000 0.529 216 G N -1.203 107.543 108.800 -0.089 0.000 2.760 216 G HA2 0.473 4.432 3.960 -0.002 0.000 0.246 216 G HA3 0.473 4.432 3.960 -0.002 0.000 0.246 216 G C 1.143 176.014 174.900 -0.048 0.000 1.359 216 G CA 1.104 46.161 45.100 -0.073 0.000 0.861 216 G HN 2.729 nan 8.290 nan 0.000 0.541 217 G N -1.265 107.508 108.800 -0.044 0.000 2.725 217 G HA2 0.252 4.211 3.960 -0.002 0.000 0.220 217 G HA3 0.252 4.211 3.960 -0.002 0.000 0.220 217 G C -2.183 172.694 174.900 -0.038 0.000 1.357 217 G CA 0.379 45.460 45.100 -0.031 0.000 0.866 217 G HN 1.413 nan 8.290 nan 0.000 0.548 218 P HA 0.378 nan 4.420 nan 0.000 0.267 218 P C 0.873 178.150 177.300 -0.039 0.000 1.200 218 P CA 0.979 64.058 63.100 -0.034 0.000 0.772 218 P CB 0.912 32.600 31.700 -0.021 0.000 0.855 219 G N 0.896 109.653 108.800 -0.072 0.000 2.727 219 G HA2 0.652 4.611 3.960 -0.002 0.000 0.212 219 G HA3 0.652 4.611 3.960 -0.002 0.000 0.212 219 G C 0.085 174.842 174.900 -0.238 0.000 2.076 219 G CA 0.004 45.045 45.100 -0.098 0.000 0.744 219 G HN 0.844 nan 8.290 nan 0.000 0.775 220 G N -2.077 106.437 108.800 -0.477 0.000 2.339 220 G HA2 0.554 4.513 3.960 -0.002 0.000 0.381 220 G HA3 0.554 4.513 3.960 -0.002 0.000 0.381 220 G C -1.139 172.955 174.900 -1.344 0.000 1.400 220 G CA 0.038 44.503 45.100 -1.057 0.000 1.002 220 G HN 1.918 nan 8.290 nan 0.000 0.633 221 Y N -2.435 117.079 120.300 -1.309 0.000 2.741 221 Y HA 0.730 5.279 4.550 -0.002 0.000 0.339 221 Y C -1.762 173.944 175.900 -0.324 0.000 1.226 221 Y CA -2.258 55.372 58.100 -0.783 0.000 1.072 221 Y CB 0.475 38.764 38.460 -0.285 0.000 1.331 221 Y HN 0.816 nan 8.280 nan 0.000 0.453 222 Y N 1.270 121.780 120.300 0.350 0.000 2.323 222 Y HA 0.552 5.101 4.550 -0.002 0.000 0.331 222 Y C 0.882 177.005 175.900 0.372 0.000 1.092 222 Y CA -0.819 57.473 58.100 0.319 0.000 1.150 222 Y CB 1.461 40.148 38.460 0.378 0.000 1.200 222 Y HN 0.781 nan 8.280 nan 0.000 0.472 223 T N -0.498 114.308 114.554 0.420 0.000 2.788 223 T HA 0.169 4.518 4.350 -0.002 0.000 0.287 223 T C 1.161 176.057 174.700 0.327 0.000 1.007 223 T CA -0.912 61.405 62.100 0.361 0.000 1.005 223 T CB 0.880 69.892 68.868 0.241 0.000 1.012 223 T HN 0.513 nan 8.240 nan 0.000 0.530 224 K N 0.724 121.276 120.400 0.252 0.000 2.063 224 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 224 K C 2.583 179.314 176.600 0.219 0.000 1.048 224 K CA 1.542 57.964 56.287 0.225 0.000 0.928 224 K CB -1.184 31.411 32.500 0.158 0.000 0.713 224 K HN 0.763 nan 8.250 nan 0.000 0.442 225 A N 1.783 124.705 122.820 0.171 0.000 1.877 225 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 225 A C 2.118 179.774 177.584 0.119 0.000 1.186 225 A CA 1.609 53.722 52.037 0.126 0.000 0.620 225 A CB -0.431 18.630 19.000 0.101 0.000 0.822 225 A HN 0.386 nan 8.150 nan 0.000 0.443 226 E N -1.780 118.515 120.200 0.158 0.000 2.077 226 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 226 E C 1.891 178.521 176.600 0.050 0.000 0.989 226 E CA 1.448 57.923 56.400 0.126 0.000 0.800 226 E CB -0.303 29.541 29.700 0.239 0.000 0.746 226 E HN 0.765 nan 8.360 nan 0.000 0.452 227 Y N 1.925 122.240 120.300 0.025 0.000 2.181 227 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 227 Y C 1.887 177.763 175.900 -0.039 0.000 1.146 227 Y CA 1.595 59.663 58.100 -0.053 0.000 1.164 227 Y CB 0.091 38.589 38.460 0.063 0.000 0.982 227 Y HN -0.154 nan 8.280 nan 0.000 0.515 228 K N -0.382 120.038 120.400 0.032 0.000 2.103 228 K HA -0.241 4.078 4.320 -0.002 0.000 0.207 228 K C 1.998 178.537 176.600 -0.101 0.000 1.048 228 K CA 1.622 57.889 56.287 -0.034 0.000 0.930 228 K CB -0.177 32.352 32.500 0.048 0.000 0.716 228 K HN 0.216 nan 8.250 nan 0.000 0.444 229 E N 1.541 121.697 120.200 -0.074 0.000 2.106 229 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 229 E C 1.697 178.235 176.600 -0.104 0.000 0.984 229 E CA 1.087 57.449 56.400 -0.063 0.000 0.806 229 E CB -0.142 29.535 29.700 -0.038 0.000 0.750 229 E HN 0.256 nan 8.360 nan 0.000 0.458 230 I N -0.349 120.089 120.570 -0.219 0.000 2.226 230 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 230 I C 2.170 178.153 176.117 -0.223 0.000 1.100 230 I CA 0.793 61.943 61.300 -0.250 0.000 1.374 230 I CB -0.205 37.534 38.000 -0.435 0.000 1.057 230 I HN 0.042 nan 8.210 nan 0.000 0.413 231 V N 0.854 120.559 119.914 -0.348 0.000 2.343 231 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 231 V C 2.629 178.631 176.094 -0.154 0.000 1.051 231 V CA 1.853 63.990 62.300 -0.272 0.000 1.036 231 V CB -0.804 30.840 31.823 -0.298 0.000 0.654 231 V HN 0.425 nan 8.190 nan 0.000 0.451 232 R N -1.080 119.353 120.500 -0.112 0.000 2.073 232 R HA -0.210 4.129 4.340 -0.002 0.000 0.234 232 R C 2.389 178.648 176.300 -0.069 0.000 1.134 232 R CA 2.032 58.083 56.100 -0.081 0.000 0.952 232 R CB -0.451 29.825 30.300 -0.041 0.000 0.850 232 R HN 0.560 nan 8.270 nan 0.000 0.433 233 Y N 0.743 120.960 120.300 -0.138 0.000 2.181 233 Y HA -0.174 4.375 4.550 -0.002 0.000 0.288 233 Y C 2.176 177.990 175.900 -0.144 0.000 1.146 233 Y CA 1.714 59.744 58.100 -0.116 0.000 1.164 233 Y CB -0.397 38.010 38.460 -0.088 0.000 0.982 233 Y HN 0.217 nan 8.280 nan 0.000 0.515 234 A N 0.246 123.039 122.820 -0.044 0.000 1.902 234 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 234 A C 2.413 179.841 177.584 -0.260 0.000 1.181 234 A CA 1.917 53.879 52.037 -0.124 0.000 0.623 234 A CB -1.486 17.464 19.000 -0.084 0.000 0.818 234 A HN 0.571 nan 8.150 nan 0.000 0.443 235 A N 0.364 123.027 122.820 -0.262 0.000 1.933 235 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 235 A C 2.451 179.692 177.584 -0.572 0.000 1.175 235 A CA 2.296 54.124 52.037 -0.347 0.000 0.628 235 A CB -0.966 17.882 19.000 -0.253 0.000 0.814 235 A HN 1.070 nan 8.150 nan 0.000 0.444 236 S N -1.235 114.154 115.700 -0.519 0.000 2.474 236 S HA -0.027 4.442 4.470 -0.002 0.000 0.235 236 S C 1.468 175.558 174.600 -0.849 0.000 0.997 236 S CA 1.080 58.914 58.200 -0.610 0.000 0.949 236 S CB -0.155 62.789 63.200 -0.426 0.000 0.766 236 S HN 0.403 nan 8.310 nan 0.000 0.517 237 R N 0.503 120.535 120.500 -0.780 0.000 2.507 237 R HA 0.310 4.649 4.340 -0.002 0.000 0.298 237 R C -0.373 175.473 176.300 -0.757 0.000 0.999 237 R CA -0.268 55.360 56.100 -0.786 0.000 1.082 237 R CB -0.723 29.393 30.300 -0.305 0.000 1.246 237 R HN 0.479 nan 8.270 nan 0.000 0.553 238 H N -0.383 118.248 119.070 -0.731 0.000 2.692 238 H HA -0.207 4.348 4.556 -0.002 0.000 0.316 238 H C -0.796 174.411 175.328 -0.200 0.000 1.176 238 H CA 0.768 56.538 56.048 -0.463 0.000 1.142 238 H CB -1.525 27.893 29.762 -0.574 0.000 1.475 238 H HN 0.162 nan 8.280 nan 0.000 0.423 239 L N 1.093 122.228 121.223 -0.147 0.000 2.325 239 L HA 0.267 4.606 4.340 -0.002 0.000 0.281 239 L C 0.709 177.529 176.870 -0.083 0.000 1.004 239 L CA -0.245 54.558 54.840 -0.062 0.000 0.823 239 L CB 2.270 44.301 42.059 -0.045 0.000 1.236 239 L HN 0.183 nan 8.230 nan 0.000 0.415 240 E N 2.940 123.104 120.200 -0.061 0.000 2.194 240 E HA 0.276 4.625 4.350 -0.002 0.000 0.284 240 E C -0.998 175.584 176.600 -0.030 0.000 1.035 240 E CA -0.651 55.722 56.400 -0.045 0.000 0.836 240 E CB 1.347 31.036 29.700 -0.018 0.000 1.070 240 E HN 0.300 nan 8.360 nan 0.000 0.401 241 V N 5.357 125.265 119.914 -0.011 0.000 2.488 241 V HA 0.081 4.200 4.120 -0.002 0.000 0.277 241 V C -0.051 176.108 176.094 0.108 0.000 1.046 241 V CA -0.404 61.913 62.300 0.029 0.000 0.986 241 V CB 1.287 33.099 31.823 -0.017 0.000 0.989 241 V HN 0.489 nan 8.190 nan 0.000 0.475 242 V N 8.601 128.599 119.914 0.141 0.000 2.275 242 V HA 0.323 4.442 4.120 -0.002 0.000 0.272 242 V C -2.005 174.223 176.094 0.224 0.000 1.028 242 V CA -1.535 60.880 62.300 0.192 0.000 0.810 242 V CB 1.475 33.398 31.823 0.167 0.000 1.043 242 V HN 0.751 nan 8.190 nan 0.000 0.453 243 P HA 0.330 nan 4.420 nan 0.000 0.282 243 P C -0.736 176.659 177.300 0.159 0.000 1.249 243 P CA -0.337 62.891 63.100 0.213 0.000 0.806 243 P CB 1.823 33.633 31.700 0.183 0.000 0.984 244 E N 2.420 122.691 120.200 0.117 0.000 2.224 244 E HA 0.418 4.767 4.350 -0.002 0.000 0.265 244 E C -1.188 175.357 176.600 -0.092 0.000 0.878 244 E CA -0.724 55.712 56.400 0.061 0.000 0.759 244 E CB 1.130 30.886 29.700 0.094 0.000 1.164 244 E HN 0.269 nan 8.360 nan 0.000 0.414 245 I N 4.103 124.639 120.570 -0.058 0.000 2.437 245 I HA 0.190 4.359 4.170 -0.002 0.000 0.279 245 I C -0.259 175.867 176.117 0.016 0.000 1.028 245 I CA -0.697 60.518 61.300 -0.141 0.000 1.142 245 I CB 1.096 39.035 38.000 -0.103 0.000 1.266 245 I HN 0.588 nan 8.210 nan 0.000 0.461 246 D N 8.564 128.959 120.400 -0.009 0.000 2.425 246 D HA 0.456 5.095 4.640 -0.002 0.000 0.247 246 D C -0.306 176.111 176.300 0.196 0.000 1.147 246 D CA 0.359 54.452 54.000 0.154 0.000 0.879 246 D CB 0.746 41.636 40.800 0.149 0.000 1.179 246 D HN 0.500 nan 8.370 nan 0.000 0.456 247 M N 1.899 121.648 119.600 0.248 0.000 2.534 247 M HA 0.367 4.846 4.480 -0.002 0.000 0.280 247 M C -2.718 173.698 176.300 0.194 0.000 1.217 247 M CA -1.445 53.978 55.300 0.206 0.000 0.893 247 M CB 2.898 35.706 32.600 0.348 0.000 1.730 247 M HN -0.122 nan 8.290 nan 0.000 0.483 248 P HA 0.164 nan 4.420 nan 0.000 0.251 248 P C 0.530 177.710 177.300 -0.200 0.000 1.223 248 P CA 0.649 63.470 63.100 -0.465 0.000 0.796 248 P CB 0.328 31.363 31.700 -1.108 0.000 1.068 249 G N -0.788 107.969 108.800 -0.073 0.000 2.535 249 G HA2 0.189 4.148 3.960 -0.002 0.000 0.303 249 G HA3 0.189 4.148 3.960 -0.002 0.000 0.303 249 G C -0.191 174.674 174.900 -0.058 0.000 1.237 249 G CA -0.281 44.730 45.100 -0.149 0.000 0.986 249 G HN 0.238 nan 8.290 nan 0.000 0.494 250 H N -1.304 117.622 119.070 -0.240 0.000 2.713 250 H HA -0.177 4.378 4.556 -0.002 0.000 0.311 250 H C 1.168 176.449 175.328 -0.079 0.000 1.175 250 H CA 1.299 57.230 56.048 -0.194 0.000 1.143 250 H CB -1.758 27.947 29.762 -0.095 0.000 1.434 250 H HN 0.663 nan 8.280 nan 0.000 0.418 251 T N -4.472 110.057 114.554 -0.042 0.000 3.182 251 T HA 0.075 4.424 4.350 -0.002 0.000 0.277 251 T C 1.340 176.066 174.700 0.043 0.000 1.013 251 T CA 0.238 62.373 62.100 0.057 0.000 0.900 251 T CB 0.299 69.182 68.868 0.025 0.000 1.098 251 T HN 0.238 nan 8.240 nan 0.000 0.543 252 N N 2.324 121.024 118.700 -0.000 0.000 2.149 252 N HA -0.072 4.667 4.740 -0.002 0.000 0.188 252 N C 2.109 177.698 175.510 0.132 0.000 1.019 252 N CA 1.562 54.649 53.050 0.062 0.000 0.857 252 N CB -0.453 38.108 38.487 0.123 0.000 0.997 252 N HN 0.526 nan 8.380 nan 0.000 0.426 253 A N 0.123 123.057 122.820 0.191 0.000 1.908 253 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 253 A C 2.315 180.015 177.584 0.194 0.000 1.181 253 A CA 1.947 54.119 52.037 0.225 0.000 0.627 253 A CB -1.192 17.999 19.000 0.318 0.000 0.818 253 A HN 0.457 nan 8.150 nan 0.000 0.445 254 A N -0.380 122.552 122.820 0.185 0.000 1.872 254 A HA 0.060 4.378 4.320 -0.002 0.000 0.214 254 A C 2.143 179.681 177.584 -0.077 0.000 1.187 254 A CA 1.309 53.328 52.037 -0.031 0.000 0.614 254 A CB -0.589 18.361 19.000 -0.083 0.000 0.826 254 A HN 0.453 nan 8.150 nan 0.000 0.442 255 L N -0.616 120.572 121.223 -0.059 0.000 2.079 255 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 255 L C 2.964 179.838 176.870 0.007 0.000 1.081 255 L CA 1.094 55.895 54.840 -0.064 0.000 0.752 255 L CB -0.481 41.549 42.059 -0.048 0.000 0.896 255 L HN 0.436 nan 8.230 nan 0.000 0.433 256 A N -1.138 121.728 122.820 0.076 0.000 2.066 256 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 256 A C 2.425 180.100 177.584 0.152 0.000 1.157 256 A CA 1.589 53.715 52.037 0.148 0.000 0.670 256 A CB -0.275 18.858 19.000 0.221 0.000 0.804 256 A HN 0.367 nan 8.150 nan 0.000 0.453 257 S N -1.985 113.772 115.700 0.096 0.000 2.458 257 S HA 0.145 4.614 4.470 -0.002 0.000 0.223 257 S C -0.379 173.919 174.600 -0.503 0.000 1.019 257 S CA 0.422 58.561 58.200 -0.102 0.000 0.937 257 S CB -0.140 63.068 63.200 0.013 0.000 0.788 257 S HN 0.565 nan 8.310 nan 0.000 0.511 258 Y N -0.027 120.224 120.300 -0.082 0.000 2.373 258 Y HA 0.539 5.088 4.550 -0.002 0.000 0.327 258 Y C 0.829 176.681 175.900 -0.079 0.000 1.036 258 Y CA -0.956 57.109 58.100 -0.058 0.000 1.265 258 Y CB 0.729 39.206 38.460 0.029 0.000 1.108 258 Y HN 0.042 nan 8.280 nan 0.000 0.471 259 A N 2.050 124.877 122.820 0.011 0.000 1.948 259 A HA -0.275 4.043 4.320 -0.002 0.000 0.220 259 A C 2.057 179.653 177.584 0.019 0.000 1.177 259 A CA 2.280 54.314 52.037 -0.004 0.000 0.636 259 A CB -0.385 18.598 19.000 -0.027 0.000 0.815 259 A HN 0.894 nan 8.150 nan 0.000 0.449 260 E N 0.135 120.374 120.200 0.065 0.000 2.267 260 E HA -0.170 4.178 4.350 -0.002 0.000 0.197 260 E C 1.630 178.236 176.600 0.009 0.000 0.998 260 E CA 1.275 57.708 56.400 0.055 0.000 0.830 260 E CB -0.521 29.241 29.700 0.104 0.000 0.751 260 E HN 0.649 nan 8.360 nan 0.000 0.491 261 L N 0.990 122.188 121.223 -0.042 0.000 2.478 261 L HA 0.030 4.369 4.340 -0.002 0.000 0.223 261 L C 0.824 177.621 176.870 -0.122 0.000 1.140 261 L CA 0.038 54.782 54.840 -0.161 0.000 0.842 261 L CB -0.494 41.342 42.059 -0.371 0.000 0.953 261 L HN 0.089 nan 8.230 nan 0.000 0.452 262 N N -0.870 117.787 118.700 -0.070 0.000 2.518 262 N HA 0.048 4.787 4.740 -0.002 0.000 0.283 262 N C 0.811 176.301 175.510 -0.033 0.000 1.119 262 N CA -0.219 52.798 53.050 -0.054 0.000 0.983 262 N CB 1.847 40.313 38.487 -0.035 0.000 1.139 262 N HN 0.042 nan 8.380 nan 0.000 0.465 263 c N 0.378 118.959 118.600 -0.031 0.000 2.403 263 c HA -0.152 4.417 4.570 -0.002 0.000 0.279 263 c C 1.764 175.850 174.090 -0.006 0.000 1.269 263 c CA 0.928 57.248 56.329 -0.014 0.000 1.774 263 c CB -0.815 41.688 42.510 -0.012 0.000 1.993 263 c HN 0.784 nan 8.230 nan 0.000 0.496 264 D N -0.771 119.623 120.400 -0.009 0.000 2.340 264 D HA 0.180 4.819 4.640 -0.002 0.000 0.217 264 D C 1.380 177.677 176.300 -0.006 0.000 1.081 264 D CA 0.843 54.839 54.000 -0.005 0.000 0.842 264 D CB -0.632 40.165 40.800 -0.006 0.000 0.934 264 D HN 0.462 nan 8.370 nan 0.000 0.511 265 G N -0.110 108.686 108.800 -0.007 0.000 2.168 265 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.257 265 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.257 265 G C 0.015 174.909 174.900 -0.010 0.000 0.997 265 G CA 0.516 45.613 45.100 -0.005 0.000 0.708 265 G HN 0.406 nan 8.290 nan 0.000 0.520 266 V N 0.404 120.311 119.914 -0.012 0.000 2.448 266 V HA 0.783 4.902 4.120 -0.002 0.000 0.295 266 V C 0.674 176.760 176.094 -0.014 0.000 1.025 266 V CA -0.580 61.712 62.300 -0.015 0.000 0.859 266 V CB 1.684 33.500 31.823 -0.011 0.000 0.988 266 V HN 1.051 nan 8.190 nan 0.000 0.431 267 A N 7.255 130.063 122.820 -0.021 0.000 2.454 267 A HA 0.672 4.991 4.320 -0.002 0.000 0.260 267 A C -2.295 175.299 177.584 0.016 0.000 1.106 267 A CA -0.920 51.110 52.037 -0.011 0.000 0.780 267 A CB -0.156 18.819 19.000 -0.043 0.000 1.044 267 A HN 0.664 nan 8.150 nan 0.000 0.498 268 P HA 0.374 nan 4.420 nan 0.000 0.274 268 P C -2.508 174.843 177.300 0.086 0.000 1.256 268 P CA -1.139 61.992 63.100 0.051 0.000 0.795 268 P CB -0.089 31.648 31.700 0.061 0.000 1.038 269 P HA 0.158 nan 4.420 nan 0.000 0.274 269 P C -0.406 176.972 177.300 0.130 0.000 1.256 269 P CA -0.241 62.922 63.100 0.105 0.000 0.795 269 P CB 0.340 32.082 31.700 0.070 0.000 1.038 270 L N 0.884 122.164 121.223 0.096 0.000 2.456 270 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 270 L C 0.259 177.204 176.870 0.125 0.000 1.189 270 L CA 0.043 54.916 54.840 0.055 0.000 0.846 270 L CB -0.208 41.786 42.059 -0.109 0.000 1.111 270 L HN 0.372 nan 8.230 nan 0.000 0.475 271 Y N 1.231 121.548 120.300 0.027 0.000 2.330 271 Y HA 0.244 4.793 4.550 -0.002 0.000 0.336 271 Y C 0.872 176.781 175.900 0.015 0.000 1.036 271 Y CA -0.739 57.384 58.100 0.038 0.000 1.125 271 Y CB 1.459 40.013 38.460 0.155 0.000 1.194 271 Y HN 0.633 nan 8.280 nan 0.000 0.469 272 T N 0.947 115.144 114.554 -0.595 0.000 3.091 272 T HA 0.404 4.753 4.350 -0.002 0.000 0.277 272 T C 0.711 175.027 174.700 -0.640 0.000 0.996 272 T CA 0.115 61.928 62.100 -0.478 0.000 0.897 272 T CB -0.266 68.447 68.868 -0.258 0.000 1.109 272 T HN 0.721 nan 8.240 nan 0.000 0.534 273 G N 1.444 109.449 108.800 -1.326 0.000 2.508 273 G HA2 0.451 4.410 3.960 -0.002 0.000 0.278 273 G HA3 0.451 4.410 3.960 -0.002 0.000 0.278 273 G C 0.569 175.290 174.900 -0.298 0.000 1.389 273 G CA 0.129 44.779 45.100 -0.750 0.000 1.050 273 G HN 0.425 nan 8.290 nan 0.000 0.522 274 T N -2.709 111.867 114.554 0.037 0.000 3.288 274 T HA 0.384 4.732 4.350 -0.002 0.000 0.293 274 T C 0.414 175.243 174.700 0.215 0.000 1.008 274 T CA -0.340 61.846 62.100 0.143 0.000 0.929 274 T CB 0.076 68.994 68.868 0.083 0.000 1.152 274 T HN 0.318 nan 8.240 nan 0.000 0.517 275 K N 1.267 121.884 120.400 0.362 0.000 2.148 275 K HA 0.732 5.051 4.320 -0.002 0.000 0.239 275 K C -0.217 176.556 176.600 0.288 0.000 1.018 275 K CA -0.850 55.594 56.287 0.262 0.000 0.923 275 K CB 1.736 34.368 32.500 0.220 0.000 1.117 275 K HN 0.228 nan 8.250 nan 0.000 0.477 276 V N -3.502 116.479 119.914 0.112 0.000 3.159 276 V HA 0.769 4.888 4.120 -0.002 0.000 0.308 276 V C 0.337 176.314 176.094 -0.195 0.000 1.190 276 V CA -0.019 62.204 62.300 -0.128 0.000 1.037 276 V CB 1.196 32.942 31.823 -0.127 0.000 1.060 276 V HN 0.938 nan 8.190 nan 0.000 0.437 277 G N 1.651 110.115 108.800 -0.560 0.000 2.175 277 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.244 277 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.244 277 G C 0.150 174.882 174.900 -0.280 0.000 0.982 277 G CA 0.965 45.844 45.100 -0.368 0.000 0.641 277 G HN 2.142 nan 8.290 nan 0.000 0.527 278 F N 1.919 121.710 119.950 -0.265 0.000 2.754 278 F HA 0.553 5.079 4.527 -0.002 0.000 0.297 278 F C 1.129 176.800 175.800 -0.216 0.000 1.122 278 F CA -0.008 57.862 58.000 -0.217 0.000 1.400 278 F CB -0.378 38.475 39.000 -0.244 0.000 1.117 278 F HN 0.411 nan 8.300 nan 0.000 0.587 279 S N -0.000 115.303 115.700 -0.661 0.000 2.608 279 S HA 0.696 5.165 4.470 -0.002 0.000 0.291 279 S C -0.275 174.153 174.600 -0.287 0.000 1.146 279 S CA -0.409 57.558 58.200 -0.388 0.000 1.043 279 S CB 1.781 64.676 63.200 -0.510 0.000 1.037 279 S HN 0.323 nan 8.310 nan 0.000 0.520 280 S N 1.287 116.876 115.700 -0.185 0.000 2.548 280 S HA 0.427 4.896 4.470 -0.002 0.000 0.278 280 S C -0.841 173.659 174.600 -0.167 0.000 1.150 280 S CA -0.862 57.231 58.200 -0.179 0.000 0.907 280 S CB 0.449 63.563 63.200 -0.143 0.000 1.108 280 S HN 0.766 nan 8.310 nan 0.000 0.459 281 L N 2.300 123.392 121.223 -0.219 0.000 2.464 281 L HA 0.362 4.701 4.340 -0.002 0.000 0.264 281 L C 0.548 177.313 176.870 -0.176 0.000 1.199 281 L CA -0.588 54.123 54.840 -0.214 0.000 0.818 281 L CB 0.455 42.360 42.059 -0.257 0.000 1.102 281 L HN 0.739 nan 8.230 nan 0.000 0.473 282 c N 2.436 120.958 118.600 -0.130 0.000 2.289 282 c HA 0.194 4.763 4.570 -0.002 0.000 0.340 282 c C 1.734 175.816 174.090 -0.013 0.000 1.152 282 c CA -0.641 55.651 56.329 -0.062 0.000 1.650 282 c CB -0.561 41.926 42.510 -0.039 0.000 2.203 282 c HN 0.641 nan 8.230 nan 0.000 0.511 283 V N 4.308 124.244 119.914 0.037 0.000 2.469 283 V HA -0.132 3.987 4.120 -0.002 0.000 0.251 283 V C 1.806 178.067 176.094 0.279 0.000 1.064 283 V CA 1.930 64.355 62.300 0.208 0.000 1.066 283 V CB -0.377 31.574 31.823 0.213 0.000 0.667 283 V HN 0.770 nan 8.190 nan 0.000 0.461 284 D N -0.146 120.353 120.400 0.165 0.000 2.319 284 D HA 0.088 4.727 4.640 -0.002 0.000 0.230 284 D C 0.638 177.029 176.300 0.153 0.000 1.094 284 D CA 0.364 54.457 54.000 0.155 0.000 0.856 284 D CB 0.124 40.981 40.800 0.095 0.000 0.915 284 D HN 0.466 nan 8.370 nan 0.000 0.517 285 K N 0.711 121.208 120.400 0.163 0.000 2.221 285 K HA 0.147 4.466 4.320 -0.002 0.000 0.258 285 K C 0.341 177.069 176.600 0.215 0.000 0.944 285 K CA -0.665 55.702 56.287 0.133 0.000 0.823 285 K CB 2.171 34.707 32.500 0.059 0.000 1.113 285 K HN -0.290 nan 8.250 nan 0.000 0.431 286 D N 1.362 121.884 120.400 0.203 0.000 2.144 286 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 286 D C 1.635 178.077 176.300 0.237 0.000 0.984 286 D CA 0.978 55.136 54.000 0.262 0.000 0.834 286 D CB 0.193 41.091 40.800 0.163 0.000 0.955 286 D HN 0.250 nan 8.370 nan 0.000 0.465 287 V N 1.045 121.049 119.914 0.150 0.000 2.568 287 V HA -0.255 3.864 4.120 -0.002 0.000 0.253 287 V C 2.060 178.210 176.094 0.093 0.000 1.072 287 V CA 2.136 64.526 62.300 0.149 0.000 1.084 287 V CB -0.575 31.329 31.823 0.136 0.000 0.676 287 V HN 0.192 nan 8.190 nan 0.000 0.469 288 T N -0.188 114.344 114.554 -0.036 0.000 2.720 288 T HA -0.212 4.137 4.350 -0.002 0.000 0.268 288 T C 1.547 176.093 174.700 -0.257 0.000 1.037 288 T CA 2.427 64.394 62.100 -0.222 0.000 1.144 288 T CB -0.395 68.213 68.868 -0.434 0.000 0.864 288 T HN 0.697 nan 8.240 nan 0.000 0.444 289 Y N 1.355 121.741 120.300 0.143 0.000 2.395 289 Y HA 0.039 4.588 4.550 -0.002 0.000 0.293 289 Y C 2.379 178.336 175.900 0.096 0.000 1.123 289 Y CA 0.132 58.285 58.100 0.090 0.000 1.227 289 Y CB -0.295 38.188 38.460 0.039 0.000 1.012 289 Y HN 0.180 nan 8.280 nan 0.000 0.552 290 D N -0.312 120.225 120.400 0.228 0.000 2.123 290 D HA -0.175 4.464 4.640 -0.002 0.000 0.200 290 D C 1.977 178.408 176.300 0.218 0.000 0.976 290 D CA 1.037 55.177 54.000 0.233 0.000 0.831 290 D CB -0.591 40.373 40.800 0.273 0.000 0.974 290 D HN 0.296 nan 8.370 nan 0.000 0.469 291 F N 1.908 121.835 119.950 -0.038 0.000 2.069 291 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 291 F C 2.186 177.794 175.800 -0.320 0.000 1.113 291 F CA 1.153 58.872 58.000 -0.468 0.000 1.214 291 F CB -0.467 38.036 39.000 -0.828 0.000 0.978 291 F HN -0.234 nan 8.300 nan 0.000 0.474 292 V N 0.776 120.551 119.914 -0.232 0.000 2.343 292 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 292 V C 2.405 178.407 176.094 -0.153 0.000 1.051 292 V CA 2.314 64.479 62.300 -0.225 0.000 1.036 292 V CB -0.795 31.027 31.823 -0.002 0.000 0.654 292 V HN 0.482 nan 8.190 nan 0.000 0.451 293 D N -0.177 120.213 120.400 -0.017 0.000 2.117 293 D HA -0.204 4.434 4.640 -0.002 0.000 0.197 293 D C 1.752 178.057 176.300 0.009 0.000 0.987 293 D CA 1.509 55.562 54.000 0.088 0.000 0.829 293 D CB -0.003 40.895 40.800 0.162 0.000 0.961 293 D HN 0.409 nan 8.370 nan 0.000 0.460 294 D N 0.131 120.514 120.400 -0.028 0.000 2.097 294 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 294 D C 2.300 178.503 176.300 -0.161 0.000 0.989 294 D CA 0.588 54.576 54.000 -0.021 0.000 0.827 294 D CB -0.302 40.618 40.800 0.201 0.000 0.966 294 D HN 0.151 nan 8.370 nan 0.000 0.456 295 V N 1.241 120.954 119.914 -0.335 0.000 2.307 295 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 295 V C 2.558 178.533 176.094 -0.198 0.000 1.045 295 V CA 1.094 63.221 62.300 -0.289 0.000 1.024 295 V CB -0.326 31.229 31.823 -0.447 0.000 0.651 295 V HN 0.185 nan 8.190 nan 0.000 0.449 296 I N 0.633 121.085 120.570 -0.197 0.000 2.286 296 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 296 I C 2.540 178.426 176.117 -0.386 0.000 1.115 296 I CA 1.594 62.796 61.300 -0.164 0.000 1.392 296 I CB -0.866 37.117 38.000 -0.029 0.000 1.065 296 I HN 0.424 nan 8.210 nan 0.000 0.418 297 G N 0.297 108.685 108.800 -0.688 0.000 2.421 297 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 297 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 297 G C 1.541 176.103 174.900 -0.564 0.000 1.171 297 G CA 0.448 44.763 45.100 -1.309 0.000 0.775 297 G HN 0.389 nan 8.290 nan 0.000 0.543 298 E N -0.410 119.609 120.200 -0.301 0.000 2.106 298 E HA -0.054 4.295 4.350 -0.002 0.000 0.192 298 E C 2.390 178.919 176.600 -0.118 0.000 0.984 298 E CA 0.501 56.812 56.400 -0.147 0.000 0.806 298 E CB -0.103 29.558 29.700 -0.065 0.000 0.750 298 E HN 0.338 nan 8.360 nan 0.000 0.458 299 L N 0.913 122.052 121.223 -0.139 0.000 2.072 299 L HA -0.041 4.298 4.340 -0.002 0.000 0.205 299 L C 2.200 179.030 176.870 -0.066 0.000 1.079 299 L CA 1.764 56.535 54.840 -0.116 0.000 0.752 299 L CB -0.539 41.451 42.059 -0.114 0.000 0.906 299 L HN -0.010 nan 8.230 nan 0.000 0.436 300 A N -0.398 122.366 122.820 -0.094 0.000 1.933 300 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 300 A C 2.428 180.013 177.584 0.001 0.000 1.175 300 A CA 1.657 53.677 52.037 -0.028 0.000 0.628 300 A CB -1.105 17.881 19.000 -0.022 0.000 0.814 300 A HN 0.553 nan 8.150 nan 0.000 0.444 301 A N -0.565 122.235 122.820 -0.032 0.000 2.019 301 A HA 0.052 4.371 4.320 -0.002 0.000 0.219 301 A C 1.886 179.497 177.584 0.046 0.000 1.164 301 A CA 1.371 53.413 52.037 0.008 0.000 0.644 301 A CB -0.435 18.560 19.000 -0.009 0.000 0.805 301 A HN 0.484 nan 8.150 nan 0.000 0.449 302 L N -0.605 120.658 121.223 0.066 0.000 2.607 302 L HA 0.100 4.439 4.340 -0.002 0.000 0.228 302 L C -0.066 176.930 176.870 0.210 0.000 1.123 302 L CA 0.073 55.005 54.840 0.153 0.000 0.890 302 L CB 0.158 42.338 42.059 0.201 0.000 1.103 302 L HN 0.074 nan 8.230 nan 0.000 0.468 303 T N 1.925 116.565 114.554 0.143 0.000 2.874 303 T HA 0.214 4.563 4.350 -0.002 0.000 0.321 303 T C -1.604 173.137 174.700 0.069 0.000 1.075 303 T CA -1.020 61.163 62.100 0.138 0.000 0.966 303 T CB 1.475 70.424 68.868 0.135 0.000 1.001 303 T HN -0.018 nan 8.240 nan 0.000 0.476 304 P HA 0.061 nan 4.420 nan 0.000 0.229 304 P C 0.987 178.282 177.300 -0.008 0.000 1.160 304 P CA 0.118 63.224 63.100 0.010 0.000 0.777 304 P CB 0.137 31.832 31.700 -0.008 0.000 0.814 305 G N 0.570 109.373 108.800 0.005 0.000 2.667 305 G HA2 0.003 3.962 3.960 -0.002 0.000 0.250 305 G HA3 0.003 3.962 3.960 -0.002 0.000 0.250 305 G C 0.893 175.744 174.900 -0.082 0.000 1.212 305 G CA -0.434 44.659 45.100 -0.013 0.000 0.874 305 G HN 0.063 nan 8.290 nan 0.000 0.561 306 R N -0.875 119.475 120.500 -0.250 0.000 2.240 306 R HA 0.079 4.418 4.340 -0.002 0.000 0.203 306 R C -0.268 175.691 176.300 -0.568 0.000 1.011 306 R CA 0.592 56.388 56.100 -0.507 0.000 1.007 306 R CB 0.051 29.844 30.300 -0.846 0.000 0.911 306 R HN 0.564 nan 8.270 nan 0.000 0.468 307 Y N -0.256 120.102 120.300 0.097 0.000 2.487 307 Y HA 0.473 5.022 4.550 -0.002 0.000 0.337 307 Y C -0.117 175.840 175.900 0.095 0.000 1.076 307 Y CA -1.323 56.845 58.100 0.114 0.000 1.115 307 Y CB 1.351 39.936 38.460 0.208 0.000 1.235 307 Y HN -0.219 nan 8.280 nan 0.000 0.468 308 L N 3.355 124.720 121.223 0.235 0.000 2.482 308 L HA 0.317 4.656 4.340 -0.002 0.000 0.269 308 L C -1.467 175.485 176.870 0.136 0.000 0.967 308 L CA -0.378 54.558 54.840 0.160 0.000 0.851 308 L CB 1.248 43.373 42.059 0.109 0.000 1.242 308 L HN 0.777 nan 8.230 nan 0.000 0.404 309 H N 6.439 125.524 119.070 0.024 0.000 2.604 309 H HA 0.326 4.881 4.556 -0.002 0.000 0.306 309 H C 0.761 176.093 175.328 0.007 0.000 1.075 309 H CA -0.038 55.978 56.048 -0.053 0.000 1.357 309 H CB 1.349 30.997 29.762 -0.191 0.000 1.426 309 H HN 0.730 nan 8.280 nan 0.000 0.470 310 I N 1.621 122.331 120.570 0.233 0.000 3.941 310 I HA 0.319 4.488 4.170 -0.002 0.000 0.335 310 I C 1.148 177.473 176.117 0.347 0.000 1.402 310 I CA 0.045 61.487 61.300 0.236 0.000 1.112 310 I CB 0.254 38.351 38.000 0.161 0.000 1.043 310 I HN 0.717 nan 8.210 nan 0.000 0.395 311 G N 2.589 111.712 108.800 0.537 0.000 2.565 311 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.295 311 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.295 311 G C 0.924 176.224 174.900 0.667 0.000 1.165 311 G CA 0.776 46.276 45.100 0.665 0.000 0.977 311 G HN 1.550 nan 8.290 nan 0.000 0.546 312 G N -0.667 108.488 108.800 0.592 0.000 2.184 312 G HA2 0.052 4.011 3.960 -0.002 0.000 0.206 312 G HA3 0.052 4.011 3.960 -0.002 0.000 0.206 312 G C 0.117 175.311 174.900 0.490 0.000 0.995 312 G CA 1.180 46.639 45.100 0.598 0.000 0.651 312 G HN 1.995 nan 8.290 nan 0.000 0.511 313 D N 0.784 121.394 120.400 0.350 0.000 2.313 313 D HA 0.373 5.012 4.640 -0.002 0.000 0.247 313 D C 0.576 176.834 176.300 -0.071 0.000 1.094 313 D CA 0.147 54.183 54.000 0.059 0.000 0.925 313 D CB 0.489 40.986 40.800 -0.506 0.000 1.188 313 D HN 0.483 nan 8.370 nan 0.000 0.430 314 E N -0.542 119.518 120.200 -0.234 0.000 2.238 314 E HA -0.210 4.138 4.350 -0.002 0.000 0.219 314 E C -0.372 175.725 176.600 -0.839 0.000 1.275 314 E CA 0.573 56.516 56.400 -0.762 0.000 0.714 314 E CB -1.494 27.978 29.700 -0.380 0.000 1.154 314 E HN 0.565 nan 8.360 nan 0.000 0.363 315 A N 0.951 123.418 122.820 -0.587 0.000 3.135 315 A HA 0.098 4.417 4.320 -0.002 0.000 0.253 315 A C 0.652 178.050 177.584 -0.310 0.000 1.638 315 A CA -0.374 51.456 52.037 -0.346 0.000 1.295 315 A CB -0.163 18.780 19.000 -0.095 0.000 1.106 315 A HN 0.329 nan 8.150 nan 0.000 0.648 316 H N -0.195 118.763 119.070 -0.186 0.000 2.559 316 H HA 0.018 4.572 4.556 -0.002 0.000 0.273 316 H C 1.050 176.308 175.328 -0.117 0.000 1.000 316 H CA 1.155 57.112 56.048 -0.152 0.000 1.195 316 H CB 0.174 29.846 29.762 -0.149 0.000 1.368 316 H HN 0.490 nan 8.280 nan 0.000 0.592 317 S N 0.078 115.754 115.700 -0.040 0.000 2.572 317 S HA 0.084 4.553 4.470 -0.002 0.000 0.228 317 S C 0.429 175.007 174.600 -0.037 0.000 0.963 317 S CA -0.112 58.066 58.200 -0.037 0.000 0.939 317 S CB 0.479 63.642 63.200 -0.062 0.000 0.804 317 S HN 0.193 nan 8.310 nan 0.000 0.480 318 T N 4.368 118.904 114.554 -0.030 0.000 2.809 318 T HA 0.366 4.715 4.350 -0.002 0.000 0.296 318 T C -2.764 171.963 174.700 0.045 0.000 1.015 318 T CA -1.487 60.618 62.100 0.008 0.000 0.954 318 T CB 1.334 70.224 68.868 0.037 0.000 0.950 318 T HN -0.061 nan 8.240 nan 0.000 0.450 319 P HA 0.056 nan 4.420 nan 0.000 0.265 319 P C 0.999 178.361 177.300 0.103 0.000 1.187 319 P CA -0.235 62.900 63.100 0.059 0.000 0.766 319 P CB 0.721 32.454 31.700 0.055 0.000 0.820 320 K N 4.527 124.976 120.400 0.081 0.000 2.077 320 K HA -0.262 4.056 4.320 -0.002 0.000 0.213 320 K C 1.792 178.503 176.600 0.186 0.000 1.051 320 K CA 2.461 58.818 56.287 0.118 0.000 0.929 320 K CB -1.193 31.349 32.500 0.069 0.000 0.715 320 K HN 0.446 nan 8.250 nan 0.000 0.451 321 A N 0.655 123.554 122.820 0.132 0.000 1.933 321 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 321 A C 1.829 179.504 177.584 0.152 0.000 1.175 321 A CA 2.038 54.152 52.037 0.127 0.000 0.628 321 A CB -0.642 18.410 19.000 0.087 0.000 0.814 321 A HN 0.476 nan 8.150 nan 0.000 0.444 322 D N -1.293 119.203 120.400 0.160 0.000 2.149 322 D HA -0.090 4.549 4.640 -0.002 0.000 0.201 322 D C 1.592 178.038 176.300 0.243 0.000 0.972 322 D CA 0.971 55.077 54.000 0.176 0.000 0.835 322 D CB -0.373 40.510 40.800 0.140 0.000 0.966 322 D HN 0.479 nan 8.370 nan 0.000 0.476 323 F N 1.689 121.703 119.950 0.108 0.000 2.102 323 F HA -0.223 4.302 4.527 -0.002 0.000 0.298 323 F C 2.175 178.094 175.800 0.198 0.000 1.105 323 F CA 1.097 59.178 58.000 0.135 0.000 1.239 323 F CB -0.299 38.751 39.000 0.083 0.000 0.991 323 F HN -0.232 nan 8.300 nan 0.000 0.474 324 V N 0.623 120.681 119.914 0.240 0.000 2.295 324 V HA -0.309 3.810 4.120 -0.002 0.000 0.246 324 V C 2.763 178.887 176.094 0.051 0.000 1.049 324 V CA 1.822 64.191 62.300 0.114 0.000 1.024 324 V CB -1.657 30.261 31.823 0.158 0.000 0.648 324 V HN 0.495 nan 8.190 nan 0.000 0.447 325 A N -0.439 122.439 122.820 0.098 0.000 1.902 325 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 325 A C 2.124 179.759 177.584 0.085 0.000 1.181 325 A CA 2.090 54.173 52.037 0.076 0.000 0.623 325 A CB -0.743 18.317 19.000 0.100 0.000 0.818 325 A HN 0.524 nan 8.150 nan 0.000 0.443 326 F N 0.095 120.051 119.950 0.009 0.000 2.069 326 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 326 F C 2.267 178.051 175.800 -0.027 0.000 1.113 326 F CA 2.124 60.160 58.000 0.061 0.000 1.214 326 F CB -0.164 38.847 39.000 0.020 0.000 0.978 326 F HN 0.098 nan 8.300 nan 0.000 0.474 327 M N 0.159 119.710 119.600 -0.083 0.000 2.229 327 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 327 M C 2.117 178.323 176.300 -0.156 0.000 1.063 327 M CA 1.417 56.605 55.300 -0.188 0.000 1.114 327 M CB -1.179 31.265 32.600 -0.259 0.000 1.387 327 M HN 0.116 nan 8.290 nan 0.000 0.420 328 K N 0.619 120.953 120.400 -0.111 0.000 2.097 328 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 328 K C 1.956 178.479 176.600 -0.128 0.000 1.050 328 K CA 1.438 57.672 56.287 -0.089 0.000 0.938 328 K CB -0.011 32.455 32.500 -0.057 0.000 0.718 328 K HN 0.259 nan 8.250 nan 0.000 0.442 329 R N -0.363 120.028 120.500 -0.182 0.000 2.093 329 R HA -0.003 4.336 4.340 -0.002 0.000 0.224 329 R C 2.207 178.380 176.300 -0.211 0.000 1.101 329 R CA 1.284 57.245 56.100 -0.231 0.000 0.979 329 R CB -0.214 29.864 30.300 -0.370 0.000 0.877 329 R HN 0.244 nan 8.270 nan 0.000 0.441 330 V N -1.762 117.976 119.914 -0.293 0.000 2.725 330 V HA -0.046 4.073 4.120 -0.002 0.000 0.247 330 V C 1.835 177.852 176.094 -0.128 0.000 1.058 330 V CA 0.787 62.938 62.300 -0.248 0.000 1.080 330 V CB -0.409 31.127 31.823 -0.480 0.000 0.713 330 V HN 0.152 nan 8.190 nan 0.000 0.465 331 Q N 0.972 120.703 119.800 -0.115 0.000 2.112 331 Q HA -0.154 4.185 4.340 -0.002 0.000 0.206 331 Q C 0.186 176.163 176.000 -0.038 0.000 0.987 331 Q CA 2.588 58.358 55.803 -0.055 0.000 0.858 331 Q CB -1.535 27.175 28.738 -0.046 0.000 0.905 331 Q HN 0.556 nan 8.270 nan 0.000 0.420 332 P HA -0.148 nan 4.420 nan 0.000 0.219 332 P C 0.909 178.182 177.300 -0.044 0.000 1.146 332 P CA 1.099 64.169 63.100 -0.049 0.000 0.808 332 P CB -0.067 31.595 31.700 -0.064 0.000 0.779 333 I N -1.490 119.065 120.570 -0.025 0.000 2.361 333 I HA -0.195 3.974 4.170 -0.002 0.000 0.251 333 I C 2.042 178.213 176.117 0.091 0.000 1.133 333 I CA 1.170 62.482 61.300 0.021 0.000 1.413 333 I CB -0.625 37.419 38.000 0.074 0.000 1.073 333 I HN -0.139 nan 8.210 nan 0.000 0.424 334 V N 1.144 121.102 119.914 0.074 0.000 2.295 334 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 334 V C 2.746 178.884 176.094 0.073 0.000 1.049 334 V CA 2.025 64.386 62.300 0.101 0.000 1.024 334 V CB -1.017 30.845 31.823 0.064 0.000 0.648 334 V HN 0.494 nan 8.190 nan 0.000 0.447 335 A N -0.145 122.685 122.820 0.016 0.000 1.969 335 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 335 A C 2.333 179.885 177.584 -0.054 0.000 1.169 335 A CA 1.964 53.994 52.037 -0.010 0.000 0.635 335 A CB -0.506 18.481 19.000 -0.023 0.000 0.810 335 A HN 0.547 nan 8.150 nan 0.000 0.445 336 K N -1.522 118.807 120.400 -0.119 0.000 2.103 336 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 336 K C 0.479 176.847 176.600 -0.387 0.000 1.048 336 K CA 1.566 57.680 56.287 -0.288 0.000 0.930 336 K CB -0.259 31.983 32.500 -0.430 0.000 0.716 336 K HN 0.524 nan 8.250 nan 0.000 0.444 337 Y N 0.118 120.414 120.300 -0.006 0.000 2.583 337 Y HA 0.261 4.810 4.550 -0.002 0.000 0.294 337 Y C 0.952 176.850 175.900 -0.004 0.000 1.170 337 Y CA 0.072 58.170 58.100 -0.002 0.000 1.265 337 Y CB 0.618 39.079 38.460 0.001 0.000 1.119 337 Y HN 0.309 nan 8.280 nan 0.000 0.522 338 G N 0.455 109.294 108.800 0.065 0.000 2.198 338 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 338 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 338 G C 0.133 175.049 174.900 0.026 0.000 1.025 338 G CA 0.048 45.169 45.100 0.035 0.000 0.769 338 G HN 0.118 nan 8.290 nan 0.000 0.507 339 K N -0.508 119.916 120.400 0.040 0.000 2.352 339 K HA 0.701 5.020 4.320 -0.002 0.000 0.240 339 K C -0.129 176.482 176.600 0.019 0.000 1.017 339 K CA -0.601 55.696 56.287 0.017 0.000 0.851 339 K CB 1.244 33.775 32.500 0.052 0.000 1.261 339 K HN 0.040 nan 8.250 nan 0.000 0.451 340 T N 0.796 115.357 114.554 0.012 0.000 2.744 340 T HA 0.190 4.539 4.350 -0.002 0.000 0.291 340 T C -0.185 174.599 174.700 0.139 0.000 0.957 340 T CA -0.477 61.669 62.100 0.077 0.000 1.002 340 T CB 1.188 70.125 68.868 0.114 0.000 0.919 340 T HN 0.276 nan 8.240 nan 0.000 0.468 341 V N 5.517 125.478 119.914 0.079 0.000 2.686 341 V HA 0.499 4.618 4.120 -0.002 0.000 0.295 341 V C -0.457 175.621 176.094 -0.026 0.000 1.055 341 V CA 0.166 62.488 62.300 0.037 0.000 1.050 341 V CB 0.828 32.658 31.823 0.011 0.000 0.984 341 V HN 0.676 nan 8.190 nan 0.000 0.482 342 V N 5.599 125.424 119.914 -0.148 0.000 2.789 342 V HA 0.952 5.071 4.120 -0.002 0.000 0.311 342 V C 0.360 176.079 176.094 -0.625 0.000 1.073 342 V CA 0.160 62.207 62.300 -0.421 0.000 0.921 342 V CB 1.638 33.105 31.823 -0.594 0.000 1.009 342 V HN 1.187 nan 8.190 nan 0.000 0.426 343 G N 1.102 109.558 108.800 -0.574 0.000 2.692 343 G HA2 0.586 4.545 3.960 -0.002 0.000 0.291 343 G HA3 0.586 4.545 3.960 -0.002 0.000 0.291 343 G C -1.773 173.034 174.900 -0.154 0.000 1.423 343 G CA -0.770 44.135 45.100 -0.325 0.000 0.843 343 G HN 0.545 nan 8.290 nan 0.000 0.486 344 W N 0.305 121.792 121.300 0.312 0.000 2.079 344 W HA 0.230 4.889 4.660 -0.002 0.000 0.354 344 W C 2.116 178.842 176.519 0.344 0.000 1.302 344 W CA 0.038 57.612 57.345 0.381 0.000 1.281 344 W CB 0.453 30.115 29.460 0.336 0.000 1.165 344 W HN 0.744 nan 8.180 nan 0.000 0.603 345 H N -0.306 119.172 119.070 0.680 0.000 2.543 345 H HA -0.146 4.409 4.556 -0.002 0.000 0.286 345 H C 1.165 176.716 175.328 0.370 0.000 1.037 345 H CA 1.465 57.780 56.048 0.445 0.000 1.250 345 H CB -0.126 29.907 29.762 0.452 0.000 1.373 345 H HN 0.467 nan 8.280 nan 0.000 0.580 346 Q N 0.746 120.619 119.800 0.121 0.000 2.291 346 Q HA -0.035 4.304 4.340 -0.002 0.000 0.206 346 Q C 2.349 178.570 176.000 0.370 0.000 0.976 346 Q CA 0.737 56.622 55.803 0.138 0.000 0.875 346 Q CB -0.302 28.478 28.738 0.070 0.000 0.927 346 Q HN 0.394 nan 8.270 nan 0.000 0.450 347 L N -0.142 121.323 121.223 0.404 0.000 2.265 347 L HA -0.029 4.310 4.340 -0.002 0.000 0.215 347 L C 1.759 178.785 176.870 0.260 0.000 1.117 347 L CA 1.579 56.627 54.840 0.346 0.000 0.782 347 L CB -0.686 41.511 42.059 0.231 0.000 0.914 347 L HN 0.169 nan 8.230 nan 0.000 0.441 348 A N -0.765 122.208 122.820 0.255 0.000 2.125 348 A HA 0.005 4.324 4.320 -0.002 0.000 0.219 348 A C 2.078 179.772 177.584 0.184 0.000 1.156 348 A CA 1.188 53.344 52.037 0.199 0.000 0.671 348 A CB -1.093 18.037 19.000 0.218 0.000 0.794 348 A HN 0.502 nan 8.150 nan 0.000 0.459 349 G N -2.008 106.929 108.800 0.228 0.000 3.189 349 G HA2 0.401 4.360 3.960 -0.002 0.000 0.225 349 G HA3 0.401 4.360 3.960 -0.002 0.000 0.225 349 G C 0.548 175.590 174.900 0.238 0.000 1.159 349 G CA 0.717 45.940 45.100 0.205 0.000 0.763 349 G HN 0.846 nan 8.290 nan 0.000 0.549 350 A N 0.356 123.318 122.820 0.236 0.000 2.795 350 A HA 0.587 4.906 4.320 -0.002 0.000 0.282 350 A C 0.363 177.999 177.584 0.087 0.000 0.964 350 A CA -0.047 52.092 52.037 0.170 0.000 1.045 350 A CB -0.288 18.790 19.000 0.130 0.000 1.174 350 A HN 0.393 nan 8.150 nan 0.000 0.493 351 E N 0.098 120.350 120.200 0.085 0.000 2.513 351 E HA -0.143 4.206 4.350 -0.002 0.000 0.156 351 E C -2.402 174.222 176.600 0.040 0.000 1.740 351 E CA -0.027 56.405 56.400 0.054 0.000 0.646 351 E CB -0.734 28.988 29.700 0.036 0.000 1.080 351 E HN 0.402 nan 8.360 nan 0.000 0.345 352 P HA -0.017 nan 4.420 nan 0.000 0.265 352 P C -0.037 177.274 177.300 0.019 0.000 1.193 352 P CA 0.006 63.127 63.100 0.035 0.000 0.765 352 P CB 0.744 32.470 31.700 0.043 0.000 0.823 353 V N 0.446 120.365 119.914 0.008 0.000 3.133 353 V HA 0.211 4.330 4.120 -0.002 0.000 0.305 353 V C 0.536 176.635 176.094 0.008 0.000 1.084 353 V CA -0.744 61.558 62.300 0.003 0.000 1.089 353 V CB 0.175 31.995 31.823 -0.005 0.000 1.073 353 V HN 0.543 nan 8.190 nan 0.000 0.477 354 E N 1.175 121.379 120.200 0.007 0.000 2.452 354 E HA 0.340 4.689 4.350 -0.002 0.000 0.261 354 E C 1.226 177.836 176.600 0.017 0.000 0.987 354 E CA 0.839 57.246 56.400 0.011 0.000 0.926 354 E CB 0.090 29.794 29.700 0.008 0.000 0.934 354 E HN 1.584 nan 8.360 nan 0.000 0.452 355 G N 2.423 111.237 108.800 0.024 0.000 2.199 355 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.254 355 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.254 355 G C 0.352 175.278 174.900 0.044 0.000 0.982 355 G CA 0.156 45.280 45.100 0.039 0.000 0.632 355 G HN 0.914 nan 8.290 nan 0.000 0.529 356 A N -0.401 122.433 122.820 0.023 0.000 2.406 356 A HA 0.728 5.046 4.320 -0.002 0.000 0.243 356 A C 0.006 177.573 177.584 -0.029 0.000 1.082 356 A CA 0.499 52.538 52.037 0.004 0.000 0.786 356 A CB 0.478 19.476 19.000 -0.003 0.000 1.029 356 A HN 0.992 nan 8.150 nan 0.000 0.495 357 L N 0.538 121.704 121.223 -0.094 0.000 2.370 357 L HA 0.631 4.970 4.340 -0.002 0.000 0.266 357 L C -0.180 176.568 176.870 -0.203 0.000 1.002 357 L CA -0.516 54.212 54.840 -0.187 0.000 0.818 357 L CB 2.091 43.927 42.059 -0.373 0.000 1.325 357 L HN 0.651 nan 8.230 nan 0.000 0.418 358 V N -0.448 119.381 119.914 -0.142 0.000 2.680 358 V HA 0.634 4.753 4.120 -0.002 0.000 0.309 358 V C -0.693 175.392 176.094 -0.015 0.000 1.052 358 V CA -0.727 61.547 62.300 -0.043 0.000 0.908 358 V CB 1.649 33.546 31.823 0.123 0.000 1.001 358 V HN 0.823 nan 8.190 nan 0.000 0.431 359 Q N 2.580 122.421 119.800 0.068 0.000 2.368 359 Q HA 0.379 4.718 4.340 -0.002 0.000 0.256 359 Q C -1.634 174.764 176.000 0.663 0.000 0.980 359 Q CA -0.725 55.203 55.803 0.208 0.000 0.887 359 Q CB 1.129 29.867 28.738 0.001 0.000 1.221 359 Q HN 0.892 nan 8.270 nan 0.000 0.458 360 Y N 5.759 126.312 120.300 0.423 0.000 2.436 360 Y HA 0.084 4.634 4.550 -0.002 0.000 0.343 360 Y C -0.234 175.993 175.900 0.546 0.000 1.008 360 Y CA -0.237 58.102 58.100 0.399 0.000 1.241 360 Y CB 0.465 38.971 38.460 0.077 0.000 1.153 360 Y HN 0.687 nan 8.280 nan 0.000 0.521 361 W N 5.864 127.143 121.300 -0.035 0.000 2.693 361 W HA 0.544 5.203 4.660 -0.002 0.000 0.415 361 W C -0.023 176.239 176.519 -0.429 0.000 0.932 361 W CA -0.727 56.577 57.345 -0.069 0.000 2.200 361 W CB -0.802 28.826 29.460 0.280 0.000 1.188 361 W HN 0.730 nan 8.180 nan 0.000 0.665 362 G N 1.883 109.842 108.800 -1.403 0.000 2.611 362 G HA2 0.432 4.390 3.960 -0.002 0.000 0.273 362 G HA3 0.432 4.390 3.960 -0.002 0.000 0.273 362 G C -1.114 173.555 174.900 -0.385 0.000 1.305 362 G CA -0.071 44.423 45.100 -1.010 0.000 1.010 362 G HN 0.053 nan 8.290 nan 0.000 0.509 363 L N -1.904 119.209 121.223 -0.183 0.000 2.277 363 L HA 0.449 4.788 4.340 -0.002 0.000 0.254 363 L C 0.984 177.827 176.870 -0.044 0.000 1.044 363 L CA -0.596 54.180 54.840 -0.106 0.000 0.842 363 L CB 1.366 43.333 42.059 -0.153 0.000 1.422 363 L HN 0.405 nan 8.230 nan 0.000 0.422 364 D N 0.092 120.454 120.400 -0.064 0.000 2.123 364 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 364 D C 1.838 178.090 176.300 -0.081 0.000 0.992 364 D CA 1.479 55.430 54.000 -0.081 0.000 0.833 364 D CB 0.054 40.808 40.800 -0.076 0.000 0.954 364 D HN 0.516 nan 8.370 nan 0.000 0.455 365 R N 0.277 120.732 120.500 -0.075 0.000 2.307 365 R HA 0.041 4.380 4.340 -0.002 0.000 0.199 365 R C 0.246 176.509 176.300 -0.061 0.000 1.000 365 R CA 0.335 56.396 56.100 -0.065 0.000 1.023 365 R CB -0.643 29.620 30.300 -0.061 0.000 0.908 365 R HN -0.125 nan 8.270 nan 0.000 0.473 366 T N 1.828 116.343 114.554 -0.064 0.000 2.933 366 T HA 0.123 4.472 4.350 -0.002 0.000 0.306 366 T C 0.654 175.326 174.700 -0.047 0.000 1.045 366 T CA 0.698 62.763 62.100 -0.059 0.000 1.143 366 T CB 0.986 69.826 68.868 -0.047 0.000 1.003 366 T HN 0.461 nan 8.240 nan 0.000 0.540 367 G N 2.221 110.996 108.800 -0.042 0.000 2.484 367 G HA2 0.021 3.980 3.960 -0.002 0.000 0.235 367 G HA3 0.021 3.980 3.960 -0.002 0.000 0.235 367 G C 0.732 175.613 174.900 -0.032 0.000 1.282 367 G CA -0.649 44.430 45.100 -0.036 0.000 0.857 367 G HN 0.705 nan 8.290 nan 0.000 0.571 368 D N 1.617 121.994 120.400 -0.037 0.000 2.182 368 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 368 D C 2.631 178.914 176.300 -0.028 0.000 0.986 368 D CA 1.462 55.437 54.000 -0.041 0.000 0.847 368 D CB -0.149 40.626 40.800 -0.042 0.000 0.942 368 D HN 0.445 nan 8.370 nan 0.000 0.467 369 A N 0.658 123.468 122.820 -0.017 0.000 1.933 369 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 369 A C 2.132 179.723 177.584 0.011 0.000 1.175 369 A CA 1.718 53.752 52.037 -0.004 0.000 0.628 369 A CB -0.497 18.502 19.000 -0.002 0.000 0.814 369 A HN 0.262 nan 8.150 nan 0.000 0.444 370 E N -0.097 120.113 120.200 0.018 0.000 2.072 370 E HA -0.170 4.179 4.350 -0.002 0.000 0.190 370 E C 1.948 178.584 176.600 0.059 0.000 0.982 370 E CA 1.223 57.658 56.400 0.058 0.000 0.803 370 E CB -0.078 29.658 29.700 0.060 0.000 0.755 370 E HN 0.609 nan 8.360 nan 0.000 0.453 371 K N 0.183 120.587 120.400 0.007 0.000 2.057 371 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 371 K C 2.176 178.728 176.600 -0.080 0.000 1.049 371 K CA 1.046 57.290 56.287 -0.072 0.000 0.931 371 K CB -0.143 32.285 32.500 -0.120 0.000 0.714 371 K HN 0.112 nan 8.250 nan 0.000 0.440 372 A N 1.623 124.417 122.820 -0.044 0.000 1.902 372 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 372 A C 2.081 179.660 177.584 -0.007 0.000 1.181 372 A CA 1.688 53.706 52.037 -0.033 0.000 0.623 372 A CB -0.465 18.522 19.000 -0.021 0.000 0.818 372 A HN 0.401 nan 8.150 nan 0.000 0.443 373 E N -0.309 119.905 120.200 0.024 0.000 2.118 373 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 373 E C 1.820 178.459 176.600 0.064 0.000 0.992 373 E CA 1.509 57.942 56.400 0.056 0.000 0.804 373 E CB -0.095 29.660 29.700 0.092 0.000 0.741 373 E HN 0.363 nan 8.360 nan 0.000 0.458 374 V N 0.820 120.767 119.914 0.055 0.000 2.379 374 V HA -0.172 3.947 4.120 -0.002 0.000 0.245 374 V C 2.378 178.459 176.094 -0.022 0.000 1.044 374 V CA 1.563 63.889 62.300 0.043 0.000 1.036 374 V CB -0.579 31.242 31.823 -0.003 0.000 0.664 374 V HN 0.404 nan 8.190 nan 0.000 0.453 375 A N -0.103 122.678 122.820 -0.065 0.000 1.972 375 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 375 A C 2.166 179.735 177.584 -0.026 0.000 1.169 375 A CA 2.015 54.013 52.037 -0.065 0.000 0.635 375 A CB -0.438 18.514 19.000 -0.081 0.000 0.810 375 A HN 0.522 nan 8.150 nan 0.000 0.446 376 E N 0.112 120.307 120.200 -0.008 0.000 2.072 376 E HA -0.012 4.337 4.350 -0.002 0.000 0.191 376 E C 2.073 178.682 176.600 0.015 0.000 0.985 376 E CA 1.350 57.753 56.400 0.005 0.000 0.801 376 E CB -0.434 29.275 29.700 0.014 0.000 0.750 376 E HN 0.480 nan 8.360 nan 0.000 0.452 377 A N 0.659 123.495 122.820 0.027 0.000 1.933 377 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 377 A C 2.400 179.996 177.584 0.020 0.000 1.175 377 A CA 1.990 54.048 52.037 0.035 0.000 0.628 377 A CB -0.929 18.106 19.000 0.060 0.000 0.814 377 A HN 0.351 nan 8.150 nan 0.000 0.444 378 A N -0.306 122.519 122.820 0.008 0.000 1.902 378 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 378 A C 2.241 179.827 177.584 0.003 0.000 1.181 378 A CA 1.531 53.568 52.037 0.001 0.000 0.623 378 A CB -0.475 18.517 19.000 -0.013 0.000 0.818 378 A HN 0.529 nan 8.150 nan 0.000 0.443 379 R N -0.360 120.141 120.500 0.002 0.000 2.120 379 R HA -0.073 4.266 4.340 -0.002 0.000 0.234 379 R C 0.849 177.153 176.300 0.008 0.000 1.123 379 R CA 1.248 57.349 56.100 0.003 0.000 0.975 379 R CB -0.233 30.068 30.300 0.000 0.000 0.866 379 R HN 0.463 nan 8.270 nan 0.000 0.446 380 N N -0.573 118.133 118.700 0.011 0.000 2.449 380 N HA 0.006 4.745 4.740 -0.002 0.000 0.191 380 N C 0.837 176.355 175.510 0.014 0.000 1.161 380 N CA 1.040 54.098 53.050 0.013 0.000 0.863 380 N CB 1.096 39.594 38.487 0.018 0.000 0.980 380 N HN 0.446 nan 8.380 nan 0.000 0.458 381 G N -0.585 108.222 108.800 0.013 0.000 2.179 381 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.220 381 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.220 381 G C 0.147 175.055 174.900 0.014 0.000 0.990 381 G CA 0.023 45.132 45.100 0.015 0.000 0.646 381 G HN 0.305 nan 8.290 nan 0.000 0.517 382 T N 1.713 116.274 114.554 0.012 0.000 2.851 382 T HA 0.521 4.870 4.350 -0.002 0.000 0.298 382 T C 1.042 175.736 174.700 -0.010 0.000 0.977 382 T CA 0.501 62.604 62.100 0.005 0.000 1.126 382 T CB 1.487 70.364 68.868 0.015 0.000 0.916 382 T HN 1.015 nan 8.240 nan 0.000 0.529 383 G N 2.286 111.067 108.800 -0.031 0.000 2.483 383 G HA2 0.475 4.434 3.960 -0.002 0.000 0.248 383 G HA3 0.475 4.434 3.960 -0.002 0.000 0.248 383 G C -0.841 173.999 174.900 -0.100 0.000 1.248 383 G CA -0.496 44.569 45.100 -0.058 0.000 0.838 383 G HN 0.504 nan 8.290 nan 0.000 0.566 384 L N 1.647 122.813 121.223 -0.095 0.000 2.313 384 L HA 0.502 4.841 4.340 -0.002 0.000 0.283 384 L C 0.033 176.803 176.870 -0.167 0.000 1.013 384 L CA -0.496 54.289 54.840 -0.092 0.000 0.816 384 L CB 1.774 43.811 42.059 -0.037 0.000 1.236 384 L HN 0.378 nan 8.230 nan 0.000 0.419 385 I N 4.742 125.197 120.570 -0.192 0.000 2.355 385 I HA 0.346 4.515 4.170 -0.002 0.000 0.288 385 I C -0.647 175.491 176.117 0.035 0.000 0.999 385 I CA -0.433 60.715 61.300 -0.253 0.000 1.163 385 I CB 1.155 38.827 38.000 -0.546 0.000 1.316 385 I HN 0.302 nan 8.210 nan 0.000 0.454 386 L N 6.418 127.694 121.223 0.089 0.000 2.264 386 L HA 0.424 4.763 4.340 -0.002 0.000 0.289 386 L C 0.109 177.165 176.870 0.310 0.000 1.044 386 L CA -0.166 54.809 54.840 0.224 0.000 0.807 386 L CB 1.175 43.349 42.059 0.191 0.000 1.192 386 L HN 0.684 nan 8.230 nan 0.000 0.425 387 S N 1.979 117.894 115.700 0.360 0.000 2.486 387 S HA 0.361 4.830 4.470 -0.002 0.000 0.144 387 S C -2.702 172.105 174.600 0.344 0.000 1.542 387 S CA -1.271 57.185 58.200 0.427 0.000 1.262 387 S CB 0.661 64.213 63.200 0.587 0.000 1.462 387 S HN 0.245 nan 8.310 nan 0.000 0.381 388 P HA 0.194 nan 4.420 nan 0.000 0.262 388 P C 1.046 178.218 177.300 -0.213 0.000 1.182 388 P CA 0.096 63.105 63.100 -0.152 0.000 0.761 388 P CB 0.571 32.028 31.700 -0.404 0.000 0.795 389 A N 3.947 126.501 122.820 -0.443 0.000 2.070 389 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 389 A C 1.284 178.570 177.584 -0.496 0.000 1.159 389 A CA 1.742 53.271 52.037 -0.847 0.000 0.656 389 A CB -0.843 17.734 19.000 -0.704 0.000 0.800 389 A HN 0.613 nan 8.150 nan 0.000 0.453 390 D N -2.330 117.856 120.400 -0.356 0.000 2.427 390 D HA 0.113 4.752 4.640 -0.002 0.000 0.224 390 D C 1.189 177.375 176.300 -0.190 0.000 1.157 390 D CA -0.104 53.728 54.000 -0.280 0.000 0.828 390 D CB 0.107 40.755 40.800 -0.254 0.000 0.974 390 D HN 0.325 nan 8.370 nan 0.000 0.498 391 R N -0.574 119.831 120.500 -0.159 0.000 3.372 391 R HA 0.091 4.430 4.340 -0.002 0.000 0.150 391 R C 1.496 177.868 176.300 0.120 0.000 0.739 391 R CA 1.390 57.432 56.100 -0.097 0.000 1.041 391 R CB -0.666 29.369 30.300 -0.441 0.000 1.530 391 R HN 0.281 nan 8.270 nan 0.000 0.534 392 T N -1.781 112.889 114.554 0.193 0.000 3.085 392 T HA 0.262 4.611 4.350 -0.002 0.000 0.264 392 T C -0.106 174.822 174.700 0.379 0.000 1.019 392 T CA -0.236 62.056 62.100 0.319 0.000 0.910 392 T CB -0.152 68.950 68.868 0.390 0.000 1.059 392 T HN -0.109 nan 8.240 nan 0.000 0.542 393 Y N 2.318 122.685 120.300 0.110 0.000 2.539 393 Y HA 0.413 4.962 4.550 -0.002 0.000 0.352 393 Y C 1.298 177.230 175.900 0.054 0.000 1.004 393 Y CA -1.992 56.191 58.100 0.138 0.000 1.278 393 Y CB 0.243 38.805 38.460 0.170 0.000 1.136 393 Y HN 0.185 nan 8.280 nan 0.000 0.528 394 L N 2.182 123.454 121.223 0.082 0.000 2.549 394 L HA -0.135 4.204 4.340 -0.002 0.000 0.229 394 L C 1.664 178.519 176.870 -0.026 0.000 1.158 394 L CA 0.894 55.737 54.840 0.006 0.000 0.842 394 L CB -0.115 41.932 42.059 -0.021 0.000 0.952 394 L HN 0.581 nan 8.230 nan 0.000 0.452 395 D N -0.998 119.431 120.400 0.049 0.000 2.349 395 D HA -0.070 4.569 4.640 -0.002 0.000 0.215 395 D C 0.902 177.224 176.300 0.036 0.000 1.016 395 D CA -0.012 54.032 54.000 0.075 0.000 0.870 395 D CB 0.147 41.069 40.800 0.203 0.000 0.917 395 D HN 0.149 nan 8.370 nan 0.000 0.524 396 M N 1.555 121.150 119.600 -0.008 0.000 2.217 396 M HA 0.153 4.632 4.480 -0.002 0.000 0.354 396 M C 0.007 176.191 176.300 -0.193 0.000 1.225 396 M CA -0.259 54.983 55.300 -0.096 0.000 1.137 396 M CB 0.972 33.489 32.600 -0.139 0.000 1.576 396 M HN -0.253 nan 8.290 nan 0.000 0.461 397 K N 3.286 123.633 120.400 -0.089 0.000 2.469 397 K HA -0.055 4.264 4.320 -0.002 0.000 0.274 397 K C 0.081 176.638 176.600 -0.072 0.000 0.983 397 K CA 0.304 56.557 56.287 -0.058 0.000 0.974 397 K CB 0.355 32.977 32.500 0.203 0.000 0.913 397 K HN 0.603 nan 8.250 nan 0.000 0.493 398 Y N 0.345 120.598 120.300 -0.077 0.000 2.243 398 Y HA -0.123 4.425 4.550 -0.002 0.000 0.293 398 Y C 1.549 177.407 175.900 -0.070 0.000 1.124 398 Y CA 0.809 58.825 58.100 -0.139 0.000 1.159 398 Y CB 0.167 38.269 38.460 -0.596 0.000 1.008 398 Y HN 0.704 nan 8.280 nan 0.000 0.527 399 T N -3.251 111.276 114.554 -0.045 0.000 2.754 399 T HA 0.240 4.589 4.350 -0.002 0.000 0.296 399 T C 0.475 174.713 174.700 -0.770 0.000 1.205 399 T CA -0.777 61.061 62.100 -0.436 0.000 1.009 399 T CB 1.834 70.600 68.868 -0.171 0.000 1.368 399 T HN 0.155 nan 8.240 nan 0.000 0.509 400 K N -0.127 119.635 120.400 -1.063 0.000 2.360 400 K HA -0.048 4.271 4.320 -0.002 0.000 0.201 400 K C 0.462 176.971 176.600 -0.151 0.000 1.046 400 K CA 1.409 57.351 56.287 -0.574 0.000 0.945 400 K CB -0.229 32.086 32.500 -0.309 0.000 0.750 400 K HN 0.463 nan 8.250 nan 0.000 0.464 401 D N 1.222 121.552 120.400 -0.117 0.000 2.349 401 D HA 0.010 4.648 4.640 -0.002 0.000 0.214 401 D C -0.260 176.068 176.300 0.048 0.000 1.063 401 D CA 0.283 54.279 54.000 -0.007 0.000 0.847 401 D CB 0.379 41.187 40.800 0.014 0.000 0.933 401 D HN 0.118 nan 8.370 nan 0.000 0.513 402 T N 3.478 118.066 114.554 0.056 0.000 2.867 402 T HA 0.034 4.383 4.350 -0.002 0.000 0.297 402 T C -1.169 173.607 174.700 0.127 0.000 0.989 402 T CA -0.762 61.422 62.100 0.140 0.000 1.159 402 T CB 1.585 70.539 68.868 0.144 0.000 0.928 402 T HN 0.092 nan 8.240 nan 0.000 0.538 403 P HA 0.077 nan 4.420 nan 0.000 0.230 403 P C -0.001 177.341 177.300 0.069 0.000 1.158 403 P CA 0.641 63.776 63.100 0.059 0.000 0.769 403 P CB 0.427 32.120 31.700 -0.012 0.000 0.807 404 L N -2.343 118.954 121.223 0.123 0.000 2.250 404 L HA 0.699 5.038 4.340 -0.002 0.000 0.252 404 L C 0.601 177.545 176.870 0.123 0.000 1.054 404 L CA -0.484 54.428 54.840 0.121 0.000 0.856 404 L CB 1.419 43.568 42.059 0.149 0.000 1.443 404 L HN 0.037 nan 8.230 nan 0.000 0.427 405 G N 0.084 108.952 108.800 0.112 0.000 2.760 405 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.246 405 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.246 405 G C -1.322 173.644 174.900 0.111 0.000 1.359 405 G CA -0.684 44.474 45.100 0.095 0.000 0.861 405 G HN 0.485 nan 8.290 nan 0.000 0.541 406 L N -0.478 120.809 121.223 0.105 0.000 2.271 406 L HA 0.774 5.113 4.340 -0.002 0.000 0.265 406 L C 1.352 178.236 176.870 0.022 0.000 1.013 406 L CA -0.205 54.712 54.840 0.128 0.000 0.820 406 L CB 2.215 44.431 42.059 0.260 0.000 1.352 406 L HN 1.157 nan 8.230 nan 0.000 0.443 407 S N -2.511 113.191 115.700 0.004 0.000 2.847 407 S HA -0.014 4.455 4.470 -0.002 0.000 0.254 407 S C 1.044 175.498 174.600 -0.242 0.000 1.039 407 S CA -0.831 57.253 58.200 -0.194 0.000 1.113 407 S CB -0.129 62.996 63.200 -0.126 0.000 1.092 407 S HN 0.857 nan 8.310 nan 0.000 0.620 408 W N 1.810 123.051 121.300 -0.098 0.000 2.392 408 W HA 0.215 4.874 4.660 -0.002 0.000 0.279 408 W C 0.969 177.415 176.519 -0.122 0.000 1.225 408 W CA 0.727 58.015 57.345 -0.095 0.000 1.233 408 W CB -0.835 28.594 29.460 -0.051 0.000 1.122 408 W HN 0.459 nan 8.180 nan 0.000 0.561 409 A N 1.308 123.527 122.820 -1.002 0.000 2.415 409 A HA 0.533 4.852 4.320 -0.002 0.000 0.248 409 A C 1.116 178.373 177.584 -0.544 0.000 1.299 409 A CA 0.826 52.310 52.037 -0.922 0.000 0.899 409 A CB -1.003 17.125 19.000 -1.453 0.000 0.997 409 A HN 0.666 nan 8.150 nan 0.000 0.506 410 G N -1.061 107.438 108.800 -0.501 0.000 2.681 410 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.220 410 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.220 410 G C -0.578 173.946 174.900 -0.626 0.000 1.353 410 G CA -0.287 44.495 45.100 -0.530 0.000 0.872 410 G HN 0.435 nan 8.290 nan 0.000 0.557 411 Y N -1.254 118.989 120.300 -0.095 0.000 2.387 411 Y HA 0.595 5.143 4.550 -0.002 0.000 0.330 411 Y C 0.733 176.595 175.900 -0.064 0.000 1.133 411 Y CA -0.823 57.233 58.100 -0.072 0.000 1.152 411 Y CB 2.187 40.638 38.460 -0.016 0.000 1.215 411 Y HN 0.466 nan 8.280 nan 0.000 0.466 412 V N 3.190 123.171 119.914 0.111 0.000 2.380 412 V HA 0.224 4.343 4.120 -0.002 0.000 0.272 412 V C -0.066 176.129 176.094 0.168 0.000 1.011 412 V CA -0.943 61.401 62.300 0.073 0.000 0.826 412 V CB 0.748 32.569 31.823 -0.004 0.000 1.040 412 V HN 0.712 nan 8.190 nan 0.000 0.441 413 E N 1.765 122.088 120.200 0.206 0.000 2.405 413 E HA 0.248 4.597 4.350 -0.002 0.000 0.253 413 E C 1.194 177.965 176.600 0.286 0.000 1.257 413 E CA -0.087 56.497 56.400 0.306 0.000 0.960 413 E CB 1.786 31.621 29.700 0.224 0.000 1.077 413 E HN 0.278 nan 8.360 nan 0.000 0.512 414 V N 1.052 121.176 119.914 0.349 0.000 2.332 414 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 414 V C 2.528 178.678 176.094 0.094 0.000 1.055 414 V CA 2.384 64.891 62.300 0.345 0.000 1.038 414 V CB -0.558 31.559 31.823 0.489 0.000 0.651 414 V HN 0.657 nan 8.190 nan 0.000 0.450 415 Q N 0.217 119.805 119.800 -0.354 0.000 2.084 415 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 415 Q C 2.504 178.372 176.000 -0.220 0.000 0.978 415 Q CA 1.975 57.241 55.803 -0.895 0.000 0.844 415 Q CB -0.182 27.765 28.738 -1.319 0.000 0.898 415 Q HN 0.571 nan 8.270 nan 0.000 0.426 416 R N -0.276 120.182 120.500 -0.069 0.000 2.091 416 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 416 R C 2.412 178.814 176.300 0.170 0.000 1.136 416 R CA 1.635 57.761 56.100 0.044 0.000 0.959 416 R CB -0.429 29.889 30.300 0.030 0.000 0.856 416 R HN 0.211 nan 8.270 nan 0.000 0.437 417 S N -0.798 115.034 115.700 0.220 0.000 2.399 417 S HA -0.185 4.284 4.470 -0.002 0.000 0.231 417 S C 1.555 176.471 174.600 0.527 0.000 1.022 417 S CA 1.158 59.561 58.200 0.338 0.000 0.983 417 S CB -0.231 63.158 63.200 0.314 0.000 0.803 417 S HN 0.605 nan 8.310 nan 0.000 0.480 418 Y N 1.139 121.614 120.300 0.292 0.000 2.441 418 Y HA 0.319 4.868 4.550 -0.002 0.000 0.288 418 Y C 0.714 176.797 175.900 0.303 0.000 1.118 418 Y CA 0.482 58.705 58.100 0.205 0.000 1.215 418 Y CB -0.033 38.506 38.460 0.131 0.000 1.118 418 Y HN 0.101 nan 8.280 nan 0.000 0.547 419 D N 2.850 123.461 120.400 0.352 0.000 2.745 419 D HA 0.047 4.686 4.640 -0.002 0.000 0.229 419 D C -0.877 175.635 176.300 0.354 0.000 1.088 419 D CA 0.295 54.494 54.000 0.332 0.000 1.054 419 D CB -0.847 40.098 40.800 0.241 0.000 1.132 419 D HN 0.395 nan 8.370 nan 0.000 0.464 420 W N 0.249 121.482 121.300 -0.112 0.000 3.005 420 W HA 0.421 5.080 4.660 -0.001 0.000 0.343 420 W C -1.610 174.707 176.519 -0.336 0.000 1.243 420 W CA -1.025 56.231 57.345 -0.149 0.000 1.186 420 W CB 0.426 29.880 29.460 -0.010 0.000 1.453 420 W HN -0.167 nan 8.180 nan 0.000 0.575 421 D N 1.570 121.947 120.400 -0.038 0.000 2.471 421 D HA 0.434 5.073 4.640 -0.002 0.000 0.245 421 D C -1.789 174.544 176.300 0.054 0.000 1.116 421 D CA -2.463 51.422 54.000 -0.192 0.000 0.853 421 D CB 2.632 43.356 40.800 -0.128 0.000 1.123 421 D HN -0.172 nan 8.370 nan 0.000 0.540 422 P HA -0.118 nan 4.420 nan 0.000 0.217 422 P C 0.979 178.382 177.300 0.172 0.000 1.148 422 P CA 1.349 64.480 63.100 0.051 0.000 0.828 422 P CB 0.299 31.869 31.700 -0.215 0.000 0.783 423 A N -0.657 122.264 122.820 0.168 0.000 1.969 423 A HA 0.047 4.366 4.320 -0.002 0.000 0.218 423 A C 2.007 179.658 177.584 0.112 0.000 1.169 423 A CA 1.764 53.893 52.037 0.154 0.000 0.635 423 A CB -1.245 17.823 19.000 0.114 0.000 0.810 423 A HN 0.319 nan 8.150 nan 0.000 0.445 424 G N -2.913 105.959 108.800 0.120 0.000 3.993 424 G HA2 0.316 4.275 3.960 -0.002 0.000 0.294 424 G HA3 0.316 4.275 3.960 -0.002 0.000 0.294 424 G C 0.604 175.571 174.900 0.112 0.000 1.043 424 G CA 0.382 45.532 45.100 0.084 0.000 0.839 424 G HN 0.365 nan 8.290 nan 0.000 0.516 425 Y N 0.758 121.100 120.300 0.069 0.000 2.153 425 Y HA 0.323 4.871 4.550 -0.002 0.000 0.289 425 Y C 0.907 176.785 175.900 -0.036 0.000 1.119 425 Y CA 0.379 58.525 58.100 0.076 0.000 1.116 425 Y CB 0.083 38.670 38.460 0.211 0.000 1.004 425 Y HN 0.094 nan 8.280 nan 0.000 0.501 426 L N 3.521 124.647 121.223 -0.162 0.000 2.278 426 L HA 0.384 4.723 4.340 -0.002 0.000 0.287 426 L C -2.567 174.169 176.870 -0.223 0.000 1.072 426 L CA -2.145 52.490 54.840 -0.341 0.000 0.819 426 L CB 0.301 42.187 42.059 -0.289 0.000 1.176 426 L HN 0.006 nan 8.230 nan 0.000 0.435 427 P HA 0.160 nan 4.420 nan 0.000 0.261 427 P C 0.719 177.951 177.300 -0.113 0.000 1.183 427 P CA 0.986 63.995 63.100 -0.151 0.000 0.761 427 P CB 0.527 32.137 31.700 -0.150 0.000 0.785 428 G N 2.223 110.977 108.800 -0.077 0.000 2.184 428 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.264 428 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.264 428 G C 0.430 175.300 174.900 -0.050 0.000 0.975 428 G CA 0.049 45.115 45.100 -0.056 0.000 0.642 428 G HN 0.874 nan 8.290 nan 0.000 0.536 429 A N 0.868 123.652 122.820 -0.060 0.000 2.362 429 A HA 0.683 5.002 4.320 -0.002 0.000 0.276 429 A C -1.620 175.954 177.584 -0.016 0.000 1.153 429 A CA -0.963 51.047 52.037 -0.045 0.000 0.813 429 A CB 0.374 19.335 19.000 -0.065 0.000 1.081 429 A HN 0.168 nan 8.150 nan 0.000 0.507 430 P HA 0.211 nan 4.420 nan 0.000 0.267 430 P C 0.877 178.192 177.300 0.024 0.000 1.209 430 P CA 0.418 63.522 63.100 0.007 0.000 0.763 430 P CB 1.108 32.812 31.700 0.007 0.000 0.816 431 A N 4.308 127.149 122.820 0.034 0.000 1.978 431 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 431 A C 1.681 179.314 177.584 0.082 0.000 1.170 431 A CA 1.898 53.974 52.037 0.064 0.000 0.636 431 A CB -0.977 18.057 19.000 0.056 0.000 0.810 431 A HN 0.664 nan 8.150 nan 0.000 0.448 432 D N -0.005 120.428 120.400 0.054 0.000 2.350 432 D HA 0.052 4.691 4.640 -0.002 0.000 0.216 432 D C 1.486 177.823 176.300 0.061 0.000 0.968 432 D CA 1.040 55.074 54.000 0.056 0.000 0.894 432 D CB -0.193 40.627 40.800 0.033 0.000 0.909 432 D HN 0.444 nan 8.370 nan 0.000 0.520 433 A N 0.673 123.523 122.820 0.049 0.000 2.178 433 A HA 0.187 4.506 4.320 -0.002 0.000 0.211 433 A C 1.181 178.783 177.584 0.029 0.000 1.157 433 A CA -0.178 51.878 52.037 0.032 0.000 0.780 433 A CB 0.118 19.127 19.000 0.013 0.000 0.828 433 A HN 0.125 nan 8.150 nan 0.000 0.476 434 V N 2.258 122.205 119.914 0.056 0.000 2.415 434 V HA 0.078 4.197 4.120 -0.002 0.000 0.267 434 V C 1.162 177.284 176.094 0.047 0.000 1.042 434 V CA -0.247 62.062 62.300 0.014 0.000 1.000 434 V CB 0.443 32.275 31.823 0.015 0.000 1.015 434 V HN 0.428 nan 8.190 nan 0.000 0.478 435 R N 3.321 123.803 120.500 -0.029 0.000 2.161 435 R HA 0.308 4.647 4.340 -0.002 0.000 0.213 435 R C 0.962 177.314 176.300 0.087 0.000 1.055 435 R CA 0.851 56.991 56.100 0.066 0.000 0.996 435 R CB 0.147 30.435 30.300 -0.019 0.000 0.901 435 R HN 0.895 nan 8.270 nan 0.000 0.456 436 G N -0.615 108.063 108.800 -0.203 0.000 2.398 436 G HA2 0.206 4.165 3.960 -0.002 0.000 0.251 436 G HA3 0.206 4.165 3.960 -0.002 0.000 0.251 436 G C -1.373 173.433 174.900 -0.157 0.000 1.277 436 G CA -0.223 44.716 45.100 -0.269 0.000 0.927 436 G HN 0.142 nan 8.290 nan 0.000 0.477 437 V N -2.682 117.288 119.914 0.094 0.000 3.141 437 V HA 0.977 5.096 4.120 -0.002 0.000 0.312 437 V C -0.699 175.632 176.094 0.395 0.000 1.157 437 V CA -0.431 61.986 62.300 0.194 0.000 1.041 437 V CB 1.879 33.772 31.823 0.118 0.000 1.071 437 V HN 1.287 nan 8.190 nan 0.000 0.441 438 E N 0.723 121.161 120.200 0.396 0.000 2.366 438 E HA 0.761 5.110 4.350 -0.002 0.000 0.278 438 E C -1.268 175.551 176.600 0.365 0.000 0.923 438 E CA -0.723 55.932 56.400 0.425 0.000 0.761 438 E CB 2.307 32.280 29.700 0.456 0.000 1.231 438 E HN 1.396 nan 8.360 nan 0.000 0.443 439 A N 4.745 127.730 122.820 0.275 0.000 2.399 439 A HA 0.544 4.863 4.320 -0.002 0.000 0.327 439 A C -2.644 174.941 177.584 0.003 0.000 1.367 439 A CA -1.543 50.604 52.037 0.184 0.000 0.842 439 A CB 0.705 19.813 19.000 0.180 0.000 1.142 439 A HN 0.318 nan 8.150 nan 0.000 0.495 440 P HA 0.383 nan 4.420 nan 0.000 0.284 440 P C -0.769 176.176 177.300 -0.592 0.000 1.253 440 P CA -0.356 62.456 63.100 -0.481 0.000 0.800 440 P CB 1.188 32.468 31.700 -0.700 0.000 0.961 441 L N 4.884 125.698 121.223 -0.681 0.000 2.324 441 L HA 0.471 4.810 4.340 -0.002 0.000 0.274 441 L C -1.456 175.053 176.870 -0.601 0.000 1.012 441 L CA -0.778 53.762 54.840 -0.499 0.000 0.859 441 L CB -0.092 41.735 42.059 -0.387 0.000 1.224 441 L HN 0.309 nan 8.230 nan 0.000 0.429 442 W N 2.748 123.899 121.300 -0.249 0.000 2.251 442 W HA 0.450 5.109 4.660 -0.002 0.000 0.329 442 W C 1.129 177.603 176.519 -0.074 0.000 1.234 442 W CA -0.139 57.084 57.345 -0.203 0.000 1.228 442 W CB 1.200 30.536 29.460 -0.206 0.000 1.135 442 W HN 0.625 nan 8.180 nan 0.000 0.576 443 T N -2.168 112.537 114.554 0.252 0.000 3.266 443 T HA 0.157 4.506 4.350 -0.002 0.000 0.278 443 T C 0.767 175.698 174.700 0.384 0.000 1.010 443 T CA -0.334 61.937 62.100 0.286 0.000 0.909 443 T CB -0.035 69.055 68.868 0.369 0.000 1.122 443 T HN 0.299 nan 8.240 nan 0.000 0.536 444 E N 2.153 122.525 120.200 0.287 0.000 2.130 444 E HA -0.116 4.233 4.350 -0.002 0.000 0.196 444 E C 2.149 178.936 176.600 0.311 0.000 0.998 444 E CA 2.017 58.565 56.400 0.247 0.000 0.806 444 E CB -0.151 29.651 29.700 0.170 0.000 0.738 444 E HN 0.792 nan 8.360 nan 0.000 0.459 445 T N -2.685 112.015 114.554 0.244 0.000 3.054 445 T HA 0.265 4.614 4.350 -0.002 0.000 0.255 445 T C 0.285 175.031 174.700 0.076 0.000 1.035 445 T CA -0.305 61.895 62.100 0.168 0.000 0.941 445 T CB 0.041 68.989 68.868 0.133 0.000 1.026 445 T HN -0.103 nan 8.240 nan 0.000 0.533 446 L N 2.214 123.480 121.223 0.071 0.000 2.325 446 L HA 0.571 4.910 4.340 -0.002 0.000 0.281 446 L C 0.760 177.531 176.870 -0.164 0.000 1.004 446 L CA -0.753 54.095 54.840 0.013 0.000 0.823 446 L CB 2.038 44.161 42.059 0.107 0.000 1.236 446 L HN 0.197 nan 8.230 nan 0.000 0.415 447 S N -0.854 114.689 115.700 -0.262 0.000 2.603 447 S HA 0.212 4.681 4.470 -0.002 0.000 0.232 447 S C -0.156 174.385 174.600 -0.099 0.000 1.016 447 S CA -0.368 57.585 58.200 -0.412 0.000 0.976 447 S CB -0.119 62.754 63.200 -0.544 0.000 0.921 447 S HN 0.760 nan 8.310 nan 0.000 0.516 448 D N -0.638 119.847 120.400 0.142 0.000 2.596 448 D HA 0.515 5.154 4.640 -0.002 0.000 0.234 448 D C -2.717 173.758 176.300 0.291 0.000 1.181 448 D CA -1.856 52.273 54.000 0.216 0.000 0.856 448 D CB 0.984 41.829 40.800 0.074 0.000 1.498 448 D HN -0.256 nan 8.370 nan 0.000 0.446 449 P HA -0.140 nan 4.420 nan 0.000 0.216 449 P C 0.429 177.795 177.300 0.110 0.000 1.150 449 P CA 1.143 64.328 63.100 0.140 0.000 0.843 449 P CB 0.143 31.920 31.700 0.129 0.000 0.787 450 D N -1.022 119.440 120.400 0.103 0.000 2.144 450 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 450 D C 2.027 178.404 176.300 0.128 0.000 0.978 450 D CA 1.038 55.096 54.000 0.096 0.000 0.833 450 D CB -0.463 40.374 40.800 0.062 0.000 0.961 450 D HN 0.344 nan 8.370 nan 0.000 0.470 451 Q N 0.015 119.884 119.800 0.115 0.000 2.123 451 Q HA -0.001 4.338 4.340 -0.002 0.000 0.199 451 Q C 2.483 178.582 176.000 0.164 0.000 0.966 451 Q CA 0.481 56.367 55.803 0.138 0.000 0.845 451 Q CB 0.049 28.841 28.738 0.090 0.000 0.907 451 Q HN 0.313 nan 8.270 nan 0.000 0.439 452 L N 0.838 122.117 121.223 0.092 0.000 2.046 452 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 452 L C 1.834 178.820 176.870 0.193 0.000 1.077 452 L CA 0.995 55.851 54.840 0.027 0.000 0.747 452 L CB -0.496 41.460 42.059 -0.171 0.000 0.896 452 L HN 0.209 nan 8.230 nan 0.000 0.432 453 D N -0.656 119.893 120.400 0.247 0.000 2.097 453 D HA -0.246 4.393 4.640 -0.002 0.000 0.195 453 D C 1.944 178.471 176.300 0.377 0.000 0.989 453 D CA 1.352 55.560 54.000 0.346 0.000 0.827 453 D CB -0.278 40.628 40.800 0.176 0.000 0.966 453 D HN 0.299 nan 8.370 nan 0.000 0.456 454 Y N 0.658 121.078 120.300 0.200 0.000 2.256 454 Y HA -0.198 4.351 4.550 -0.002 0.000 0.288 454 Y C 2.050 178.142 175.900 0.321 0.000 1.155 454 Y CA 1.387 59.623 58.100 0.227 0.000 1.203 454 Y CB 0.018 38.571 38.460 0.156 0.000 0.980 454 Y HN -0.127 nan 8.280 nan 0.000 0.530 455 M N -1.053 118.687 119.600 0.233 0.000 2.435 455 M HA 0.142 4.621 4.480 -0.002 0.000 0.265 455 M C 2.302 178.657 176.300 0.092 0.000 1.104 455 M CA 1.082 56.444 55.300 0.103 0.000 1.140 455 M CB -1.346 31.303 32.600 0.081 0.000 1.372 455 M HN 0.383 nan 8.290 nan 0.000 0.456 456 A N -0.284 122.617 122.820 0.135 0.000 1.930 456 A HA 0.084 4.403 4.320 -0.002 0.000 0.215 456 A C 0.605 178.096 177.584 -0.155 0.000 1.176 456 A CA 0.641 52.683 52.037 0.009 0.000 0.632 456 A CB -0.227 18.812 19.000 0.065 0.000 0.819 456 A HN 0.289 nan 8.150 nan 0.000 0.445 457 F N -0.659 119.296 119.950 0.008 0.000 2.422 457 F HA 0.419 4.945 4.527 -0.002 0.000 0.333 457 F C -1.600 174.264 175.800 0.108 0.000 1.095 457 F CA -2.148 55.784 58.000 -0.114 0.000 1.038 457 F CB 1.566 40.257 39.000 -0.515 0.000 1.156 457 F HN -0.027 nan 8.300 nan 0.000 0.483 458 P HA 0.128 nan 4.420 nan 0.000 0.261 458 P C 0.591 178.095 177.300 0.339 0.000 1.352 458 P CA 0.362 63.704 63.100 0.403 0.000 0.891 458 P CB 0.208 32.391 31.700 0.806 0.000 1.383 459 R N -0.616 120.051 120.500 0.278 0.000 2.193 459 R HA 0.032 4.371 4.340 -0.002 0.000 0.213 459 R C 2.124 178.500 176.300 0.126 0.000 1.055 459 R CA 0.304 56.562 56.100 0.263 0.000 0.995 459 R CB -0.753 29.717 30.300 0.283 0.000 0.893 459 R HN 0.131 nan 8.270 nan 0.000 0.459 460 L N 1.960 123.129 121.223 -0.089 0.000 2.013 460 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 460 L C -1.023 175.797 176.870 -0.083 0.000 1.073 460 L CA 2.060 56.813 54.840 -0.145 0.000 0.753 460 L CB -0.804 40.928 42.059 -0.544 0.000 0.890 460 L HN 0.014 nan 8.230 nan 0.000 0.432 461 P HA -0.078 nan 4.420 nan 0.000 0.218 461 P C 1.604 178.909 177.300 0.009 0.000 1.149 461 P CA 1.651 64.491 63.100 -0.434 0.000 0.817 461 P CB -0.364 31.052 31.700 -0.473 0.000 0.785 462 G N -0.182 108.728 108.800 0.183 0.000 2.418 462 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 462 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 462 G C 1.560 176.563 174.900 0.171 0.000 1.158 462 G CA 0.736 45.973 45.100 0.227 0.000 0.771 462 G HN 0.158 nan 8.290 nan 0.000 0.545 463 V N 1.451 121.474 119.914 0.182 0.000 2.515 463 V HA -0.064 4.055 4.120 -0.002 0.000 0.250 463 V C 3.258 179.380 176.094 0.047 0.000 1.058 463 V CA 1.743 64.144 62.300 0.168 0.000 1.064 463 V CB -0.715 31.293 31.823 0.308 0.000 0.675 463 V HN 0.468 nan 8.190 nan 0.000 0.461 464 A N 0.123 122.895 122.820 -0.080 0.000 1.933 464 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 464 A C 2.277 179.816 177.584 -0.075 0.000 1.175 464 A CA 1.970 53.774 52.037 -0.389 0.000 0.628 464 A CB -0.453 18.247 19.000 -0.500 0.000 0.814 464 A HN 0.628 nan 8.150 nan 0.000 0.444 465 E N 0.022 120.238 120.200 0.028 0.000 2.077 465 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 465 E C 1.859 178.513 176.600 0.090 0.000 0.989 465 E CA 1.090 57.560 56.400 0.117 0.000 0.800 465 E CB -0.267 29.530 29.700 0.162 0.000 0.746 465 E HN 0.612 nan 8.360 nan 0.000 0.452 466 L N -0.055 121.155 121.223 -0.022 0.000 2.127 466 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 466 L C 2.531 179.415 176.870 0.024 0.000 1.089 466 L CA 1.188 55.943 54.840 -0.141 0.000 0.757 466 L CB -0.505 41.299 42.059 -0.425 0.000 0.899 466 L HN 0.333 nan 8.230 nan 0.000 0.434 467 G N -1.416 107.434 108.800 0.084 0.000 2.430 467 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 467 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 467 G C 1.346 176.407 174.900 0.270 0.000 1.146 467 G CA -0.050 45.182 45.100 0.221 0.000 0.793 467 G HN 0.417 nan 8.290 nan 0.000 0.537 468 W N 1.482 122.791 121.300 0.015 0.000 2.678 468 W HA 0.318 4.977 4.660 -0.001 0.000 0.282 468 W C 0.150 176.658 176.519 -0.019 0.000 1.137 468 W CA 0.415 57.752 57.345 -0.012 0.000 1.515 468 W CB -0.224 29.206 29.460 -0.051 0.000 1.101 468 W HN 0.007 nan 8.180 nan 0.000 0.564 469 S N 2.113 118.004 115.700 0.319 0.000 2.579 469 S HA 0.173 4.641 4.470 -0.002 0.000 0.275 469 S C -2.329 172.291 174.600 0.033 0.000 1.345 469 S CA -0.833 57.497 58.200 0.216 0.000 1.031 469 S CB 0.679 64.023 63.200 0.241 0.000 0.892 469 S HN -0.092 nan 8.310 nan 0.000 0.529 470 P HA 0.196 nan 4.420 nan 0.000 0.271 470 P C 0.195 177.495 177.300 -0.001 0.000 1.218 470 P CA -0.204 62.872 63.100 -0.040 0.000 0.780 470 P CB 0.440 32.125 31.700 -0.025 0.000 0.901 471 A N 2.625 125.424 122.820 -0.034 0.000 1.940 471 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 471 A C 2.096 179.705 177.584 0.042 0.000 1.176 471 A CA 2.350 54.379 52.037 -0.013 0.000 0.631 471 A CB -1.775 17.198 19.000 -0.045 0.000 0.814 471 A HN 0.619 nan 8.150 nan 0.000 0.446 472 S N -0.296 115.422 115.700 0.029 0.000 2.442 472 S HA -0.154 4.315 4.470 -0.002 0.000 0.236 472 S C 1.676 176.321 174.600 0.075 0.000 1.007 472 S CA 1.839 60.066 58.200 0.045 0.000 0.965 472 S CB -1.182 62.033 63.200 0.024 0.000 0.773 472 S HN 0.848 nan 8.310 nan 0.000 0.504 473 T N -2.173 112.436 114.554 0.092 0.000 3.081 473 T HA 0.093 4.442 4.350 -0.002 0.000 0.250 473 T C 0.650 175.443 174.700 0.154 0.000 1.100 473 T CA -0.262 61.904 62.100 0.110 0.000 1.038 473 T CB -0.649 68.285 68.868 0.111 0.000 0.962 473 T HN 0.572 nan 8.240 nan 0.000 0.516 474 H N 1.787 120.901 119.070 0.073 0.000 2.899 474 H HA 0.410 4.965 4.556 -0.002 0.000 0.303 474 H C -1.148 174.273 175.328 0.154 0.000 1.042 474 H CA 0.688 56.789 56.048 0.088 0.000 1.479 474 H CB 0.349 30.072 29.762 -0.066 0.000 1.493 474 H HN 0.417 nan 8.280 nan 0.000 0.534 475 D N 5.423 125.803 120.400 -0.032 0.000 2.521 475 D HA -0.036 4.603 4.640 -0.002 0.000 0.195 475 D C 0.610 177.039 176.300 0.215 0.000 1.286 475 D CA -0.601 53.476 54.000 0.129 0.000 0.854 475 D CB -0.076 40.794 40.800 0.117 0.000 1.723 475 D HN 0.620 nan 8.370 nan 0.000 0.550 476 W N 4.165 125.560 121.300 0.159 0.000 2.335 476 W HA -0.188 4.471 4.660 -0.002 0.000 0.311 476 W C 0.581 177.140 176.519 0.065 0.000 1.213 476 W CA 1.531 58.979 57.345 0.171 0.000 1.274 476 W CB 0.134 29.721 29.460 0.211 0.000 1.148 476 W HN 0.481 nan 8.180 nan 0.000 0.498 477 D N -0.027 120.308 120.400 -0.109 0.000 2.149 477 D HA -0.193 4.446 4.640 -0.002 0.000 0.198 477 D C 2.198 178.311 176.300 -0.312 0.000 0.990 477 D CA 2.846 56.690 54.000 -0.260 0.000 0.839 477 D CB -0.597 40.177 40.800 -0.043 0.000 0.948 477 D HN 0.326 nan 8.370 nan 0.000 0.460 478 T N -2.405 112.031 114.554 -0.196 0.000 3.031 478 T HA -0.100 4.249 4.350 -0.002 0.000 0.254 478 T C 2.028 176.571 174.700 -0.263 0.000 1.060 478 T CA 0.191 62.180 62.100 -0.186 0.000 1.135 478 T CB -0.588 68.233 68.868 -0.078 0.000 0.896 478 T HN 0.098 nan 8.240 nan 0.000 0.472 479 Y N 3.799 123.857 120.300 -0.403 0.000 2.181 479 Y HA -0.064 4.484 4.550 -0.002 0.000 0.288 479 Y C 2.390 177.887 175.900 -0.671 0.000 1.146 479 Y CA 1.782 59.573 58.100 -0.515 0.000 1.164 479 Y CB -0.323 37.688 38.460 -0.750 0.000 0.982 479 Y HN 0.307 nan 8.280 nan 0.000 0.515 480 K N -0.805 118.949 120.400 -1.076 0.000 2.211 480 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 480 K C 1.669 177.768 176.600 -0.835 0.000 1.047 480 K CA 1.758 57.324 56.287 -1.202 0.000 0.935 480 K CB -0.787 30.828 32.500 -1.475 0.000 0.728 480 K HN 0.293 nan 8.250 nan 0.000 0.452 481 V N 1.620 121.153 119.914 -0.634 0.000 2.453 481 V HA -0.110 4.009 4.120 -0.002 0.000 0.247 481 V C 2.420 178.251 176.094 -0.439 0.000 1.048 481 V CA 1.517 63.546 62.300 -0.451 0.000 1.049 481 V CB -0.490 31.143 31.823 -0.315 0.000 0.672 481 V HN 0.352 nan 8.190 nan 0.000 0.457 482 R N -0.545 119.657 120.500 -0.497 0.000 2.115 482 R HA -0.073 4.266 4.340 -0.002 0.000 0.226 482 R C 2.183 178.161 176.300 -0.537 0.000 1.100 482 R CA 1.099 56.934 56.100 -0.442 0.000 0.980 482 R CB -0.357 29.716 30.300 -0.378 0.000 0.875 482 R HN 0.354 nan 8.270 nan 0.000 0.445 483 L N 0.609 121.367 121.223 -0.776 0.000 2.072 483 L HA 0.028 4.367 4.340 -0.002 0.000 0.205 483 L C 2.220 178.799 176.870 -0.484 0.000 1.079 483 L CA 1.635 56.087 54.840 -0.646 0.000 0.752 483 L CB -0.550 41.047 42.059 -0.771 0.000 0.906 483 L HN 0.076 nan 8.230 nan 0.000 0.436 484 A N -0.313 122.158 122.820 -0.583 0.000 1.978 484 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 484 A C 2.392 179.886 177.584 -0.149 0.000 1.170 484 A CA 1.667 53.437 52.037 -0.445 0.000 0.636 484 A CB -1.112 17.606 19.000 -0.469 0.000 0.810 484 A HN 0.547 nan 8.150 nan 0.000 0.448 485 A N -1.131 121.547 122.820 -0.237 0.000 2.125 485 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 485 A C 1.944 179.419 177.584 -0.182 0.000 1.156 485 A CA 1.408 53.350 52.037 -0.157 0.000 0.671 485 A CB -0.311 18.586 19.000 -0.172 0.000 0.794 485 A HN 0.519 nan 8.150 nan 0.000 0.459 486 Q N -0.455 119.082 119.800 -0.439 0.000 2.311 486 Q HA 0.028 4.366 4.340 -0.002 0.000 0.203 486 Q C 2.299 177.778 176.000 -0.867 0.000 0.954 486 Q CA 1.057 56.333 55.803 -0.878 0.000 0.885 486 Q CB -0.809 26.931 28.738 -1.663 0.000 0.963 486 Q HN 0.651 nan 8.270 nan 0.000 0.471 487 A N 2.781 125.339 122.820 -0.436 0.000 1.881 487 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 487 A C -0.214 177.341 177.584 -0.049 0.000 1.215 487 A CA 2.107 54.026 52.037 -0.197 0.000 0.648 487 A CB -1.767 17.354 19.000 0.201 0.000 0.832 487 A HN 0.325 nan 8.150 nan 0.000 0.455 488 P HA -0.162 nan 4.420 nan 0.000 0.220 488 P C 0.958 178.190 177.300 -0.113 0.000 1.148 488 P CA 1.373 64.435 63.100 -0.064 0.000 0.803 488 P CB -0.265 31.353 31.700 -0.136 0.000 0.782 489 Y N -1.356 118.834 120.300 -0.185 0.000 2.163 489 Y HA -0.113 4.436 4.550 -0.002 0.000 0.288 489 Y C 2.710 178.609 175.900 -0.002 0.000 1.136 489 Y CA 1.086 59.103 58.100 -0.138 0.000 1.147 489 Y CB -1.308 37.005 38.460 -0.246 0.000 0.987 489 Y HN -0.065 nan 8.280 nan 0.000 0.509 490 W N 0.743 122.065 121.300 0.037 0.000 2.388 490 W HA -0.106 4.553 4.660 -0.002 0.000 0.294 490 W C 2.140 178.666 176.519 0.011 0.000 1.212 490 W CA 1.037 58.335 57.345 -0.079 0.000 1.271 490 W CB -1.133 28.132 29.460 -0.325 0.000 1.126 490 W HN 0.261 nan 8.180 nan 0.000 0.535 491 E N 0.161 120.527 120.200 0.276 0.000 2.051 491 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 491 E C 2.364 179.025 176.600 0.101 0.000 0.991 491 E CA 1.623 58.136 56.400 0.189 0.000 0.799 491 E CB -0.456 29.329 29.700 0.142 0.000 0.748 491 E HN 0.100 nan 8.360 nan 0.000 0.449 492 A N 1.090 123.948 122.820 0.062 0.000 1.969 492 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 492 A C 2.242 179.855 177.584 0.047 0.000 1.169 492 A CA 1.509 53.562 52.037 0.026 0.000 0.635 492 A CB -0.334 18.650 19.000 -0.027 0.000 0.810 492 A HN 0.274 nan 8.150 nan 0.000 0.445 493 A N -1.852 121.019 122.820 0.086 0.000 2.218 493 A HA 0.418 4.737 4.320 -0.002 0.000 0.209 493 A C 1.731 179.348 177.584 0.054 0.000 1.168 493 A CA 1.148 53.231 52.037 0.076 0.000 0.804 493 A CB -0.802 18.267 19.000 0.115 0.000 0.834 493 A HN 1.865 nan 8.150 nan 0.000 0.482 494 G N -0.584 108.255 108.800 0.064 0.000 2.160 494 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 494 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 494 G C -0.021 174.895 174.900 0.026 0.000 1.022 494 G CA 0.279 45.407 45.100 0.046 0.000 0.741 494 G HN 0.482 nan 8.290 nan 0.000 0.508 495 I N 1.174 121.753 120.570 0.015 0.000 2.297 495 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 495 I C 0.299 176.414 176.117 -0.003 0.000 1.033 495 I CA -0.733 60.488 61.300 -0.131 0.000 1.253 495 I CB 0.965 38.677 38.000 -0.481 0.000 1.396 495 I HN 0.075 nan 8.210 nan 0.000 0.476 496 D N 7.167 127.588 120.400 0.036 0.000 2.372 496 D HA 0.393 5.032 4.640 -0.002 0.000 0.243 496 D C -0.855 175.569 176.300 0.206 0.000 1.121 496 D CA 0.460 54.535 54.000 0.126 0.000 0.898 496 D CB 0.632 41.508 40.800 0.126 0.000 1.202 496 D HN 0.264 nan 8.370 nan 0.000 0.428 497 F N 1.130 121.090 119.950 0.016 0.000 2.668 497 F HA 0.354 4.880 4.527 -0.002 0.000 0.309 497 F C -1.750 174.031 175.800 -0.033 0.000 1.117 497 F CA -1.574 56.399 58.000 -0.045 0.000 0.951 497 F CB 0.484 39.363 39.000 -0.201 0.000 1.323 497 F HN 0.214 nan 8.300 nan 0.000 0.451 498 Y N 2.971 123.090 120.300 -0.302 0.000 2.480 498 Y HA 0.451 5.000 4.550 -0.002 0.000 0.341 498 Y C 0.314 176.043 175.900 -0.285 0.000 1.031 498 Y CA -0.704 57.099 58.100 -0.495 0.000 1.295 498 Y CB 0.766 38.577 38.460 -1.082 0.000 1.162 498 Y HN 0.670 nan 8.280 nan 0.000 0.523 499 R N 4.883 124.905 120.500 -0.795 0.000 3.710 499 R HA 0.083 4.422 4.340 -0.002 0.000 0.201 499 R C 0.361 176.371 176.300 -0.483 0.000 1.641 499 R CA -0.136 55.518 56.100 -0.743 0.000 1.390 499 R CB -0.128 29.747 30.300 -0.709 0.000 1.341 499 R HN 0.651 nan 8.270 nan 0.000 0.728 500 S N 2.573 118.016 115.700 -0.428 0.000 2.563 500 S HA 0.035 4.504 4.470 -0.002 0.000 0.294 500 S C -0.909 173.771 174.600 0.133 0.000 1.279 500 S CA -1.263 56.727 58.200 -0.349 0.000 1.069 500 S CB 0.661 63.932 63.200 0.119 0.000 0.828 500 S HN 0.385 nan 8.310 nan 0.000 0.497 501 P HA -0.078 nan 4.420 nan 0.000 0.230 501 P C 0.557 177.922 177.300 0.107 0.000 1.158 501 P CA 0.871 64.037 63.100 0.110 0.000 0.769 501 P CB 0.075 31.834 31.700 0.098 0.000 0.807 502 Q N -0.495 119.395 119.800 0.151 0.000 2.435 502 Q HA 0.080 4.419 4.340 -0.002 0.000 0.207 502 Q C 0.376 176.462 176.000 0.143 0.000 0.956 502 Q CA 0.438 56.373 55.803 0.220 0.000 0.917 502 Q CB 0.227 29.165 28.738 0.333 0.000 0.997 502 Q HN 0.152 nan 8.270 nan 0.000 0.497 503 V N 3.042 122.883 119.914 -0.122 0.000 2.417 503 V HA 0.207 4.326 4.120 -0.002 0.000 0.291 503 V C -2.163 173.474 176.094 -0.762 0.000 1.024 503 V CA -1.783 60.149 62.300 -0.614 0.000 0.861 503 V CB 1.641 32.732 31.823 -1.219 0.000 0.985 503 V HN 0.031 nan 8.190 nan 0.000 0.436 504 P HA 0.086 nan 4.420 nan 0.000 0.220 504 P C -0.341 176.789 177.300 -0.284 0.000 1.806 504 P CA -0.514 62.390 63.100 -0.327 0.000 0.976 504 P CB -0.291 31.266 31.700 -0.238 0.000 1.952 505 W N 1.132 122.416 121.300 -0.027 0.000 2.484 505 W HA -0.065 4.594 4.660 -0.002 0.000 0.337 505 W C 1.092 177.595 176.519 -0.026 0.000 1.214 505 W CA 0.144 57.484 57.345 -0.009 0.000 1.296 505 W CB -0.463 29.041 29.460 0.073 0.000 1.174 505 W HN 0.116 nan 8.180 nan 0.000 0.564 506 T N 0.000 114.674 114.554 0.200 0.000 3.816 506 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 506 T CA 0.000 62.153 62.100 0.089 0.000 1.349 506 T CB 0.000 68.881 68.868 0.022 0.000 0.612 506 T HN 0.000 nan 8.240 nan 0.000 0.658