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 3i9v_1_1 DATA FIRST_RESID 2 DATA SEQUENCE TGPILSGLDP RFERTLYAHV GKEGSWTLDY YLRHGGYETA KRVLKEKTPD DATA SEQUENCE EVIEEVKRSG LRGRGGAGFP TGLKWSFMPK DDGKQHYLIC NADESEPGSF DATA SEQUENCE KDRYILEDVP HLLIEGMILA GYAIRATVGY IYVRGEYRRA ADRLEQAIKE DATA SEQUENCE ARARGYLGKN LFGTDFSFDL HVHRGAGAYI CGEETALMNS LEGLRANPRL DATA SEQUENCE KPPFPAQSGL WGKPTTINNV ETLASVVPIM ERGADWFAQM GTEQSKGMKL DATA SEQUENCE YQISGPVKRP GVYELPMGTT FRELIYEWAG GPLEPIQAII PGGSSTPPLP DATA SEQUENCE FTEEVLDTPM SYEHLQAKGS MLGTGGVILI PERVSMVDAM WNLTRFYAHE DATA SEQUENCE SCGKCTPCRE GVAGFMVNLF AKIGTGQGEE KDVENLEALL PLIEGRSFCP DATA SEQUENCE LADAAVWPVK GSLRHFKDQY LALAREKRPV PRPSLWR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 G N 0.631 109.428 108.800 -0.004 0.000 2.735 3 G HA2 0.493 4.455 3.960 0.003 0.000 0.204 3 G HA3 0.493 4.455 3.960 0.003 0.000 0.204 3 G C -1.049 173.846 174.900 -0.008 0.000 1.218 3 G CA 0.602 45.699 45.100 -0.005 0.000 0.612 3 G HN 0.584 nan 8.290 nan 0.000 0.913 4 P HA 0.508 nan 4.420 nan 0.000 0.179 4 P C -0.194 177.087 177.300 -0.032 0.000 0.855 4 P CA -0.040 63.048 63.100 -0.021 0.000 0.988 4 P CB 1.058 32.745 31.700 -0.022 0.000 0.777 5 I N -0.055 120.490 120.570 -0.042 0.000 2.846 5 I HA 0.328 4.501 4.170 0.003 0.000 0.307 5 I C -0.493 175.579 176.117 -0.075 0.000 1.053 5 I CA -1.116 60.146 61.300 -0.063 0.000 1.050 5 I CB 2.414 40.374 38.000 -0.067 0.000 1.239 5 I HN -0.157 nan 8.210 nan 0.000 0.439 6 L N 3.583 124.743 121.223 -0.104 0.000 2.255 6 L HA 0.396 4.738 4.340 0.003 0.000 0.289 6 L C -0.201 176.572 176.870 -0.162 0.000 1.046 6 L CA 0.147 54.917 54.840 -0.116 0.000 0.816 6 L CB 0.956 42.943 42.059 -0.120 0.000 1.197 6 L HN 0.618 nan 8.230 nan 0.000 0.427 7 S N 1.883 117.493 115.700 -0.150 0.000 2.828 7 S HA 0.580 5.052 4.470 0.003 0.000 0.240 7 S C 0.225 174.727 174.600 -0.164 0.000 0.912 7 S CA -0.207 57.889 58.200 -0.173 0.000 1.100 7 S CB 1.199 64.312 63.200 -0.145 0.000 1.271 7 S HN 0.903 nan 8.310 nan 0.000 0.476 8 G N 1.011 109.705 108.800 -0.175 0.000 2.512 8 G HA2 0.353 4.316 3.960 0.003 0.000 0.186 8 G HA3 0.353 4.316 3.960 0.003 0.000 0.186 8 G C -0.944 173.926 174.900 -0.051 0.000 1.189 8 G CA -0.731 44.299 45.100 -0.117 0.000 0.994 8 G HN 0.285 nan 8.290 nan 0.000 0.506 9 L N 2.031 123.278 121.223 0.040 0.000 2.747 9 L HA 0.335 4.677 4.340 0.003 0.000 0.248 9 L C 0.522 177.454 176.870 0.104 0.000 1.191 9 L CA -0.281 54.641 54.840 0.137 0.000 1.003 9 L CB -1.262 40.806 42.059 0.015 0.000 1.235 9 L HN 0.411 nan 8.230 nan 0.000 0.426 10 D N 0.981 121.424 120.400 0.072 0.000 2.383 10 D HA -0.033 4.609 4.640 0.003 0.000 0.233 10 D C -1.539 174.842 176.300 0.135 0.000 1.233 10 D CA -0.149 53.897 54.000 0.076 0.000 0.881 10 D CB 1.103 41.940 40.800 0.063 0.000 1.212 10 D HN 0.241 nan 8.370 nan 0.000 0.467 11 P HA 0.111 nan 4.420 nan 0.000 0.267 11 P C 0.421 177.788 177.300 0.111 0.000 1.289 11 P CA 0.240 63.404 63.100 0.107 0.000 0.866 11 P CB 0.320 32.061 31.700 0.068 0.000 1.309 12 R N -1.764 118.808 120.500 0.120 0.000 2.397 12 R HA 0.285 4.627 4.340 0.003 0.000 0.241 12 R C 0.404 176.801 176.300 0.162 0.000 0.914 12 R CA -0.456 55.712 56.100 0.113 0.000 1.071 12 R CB -0.579 29.768 30.300 0.078 0.000 1.116 12 R HN 0.011 nan 8.270 nan 0.000 0.524 13 F N 2.904 122.875 119.950 0.034 0.000 2.429 13 F HA 0.257 4.787 4.527 0.004 0.000 0.348 13 F C -0.343 175.513 175.800 0.092 0.000 1.109 13 F CA -0.816 57.202 58.000 0.030 0.000 1.232 13 F CB 0.871 39.878 39.000 0.012 0.000 1.157 13 F HN -0.056 nan 8.300 nan 0.000 0.564 14 E N 5.554 125.343 120.200 -0.685 0.000 2.191 14 E HA 0.286 4.638 4.350 0.003 0.000 0.263 14 E C -0.824 175.307 176.600 -0.781 0.000 0.881 14 E CA -1.077 55.016 56.400 -0.512 0.000 0.757 14 E CB 1.184 30.899 29.700 0.026 0.000 1.147 14 E HN 0.435 nan 8.360 nan 0.000 0.414 15 R N 2.067 122.220 120.500 -0.578 0.000 2.449 15 R HA 0.126 4.468 4.340 0.003 0.000 0.296 15 R C 0.206 176.445 176.300 -0.101 0.000 1.047 15 R CA 0.247 56.176 56.100 -0.284 0.000 1.018 15 R CB 0.490 30.715 30.300 -0.126 0.000 0.962 15 R HN 0.583 nan 8.270 nan 0.000 0.428 16 T N 1.477 116.044 114.554 0.021 0.000 3.174 16 T HA 0.141 4.493 4.350 0.003 0.000 0.252 16 T C 1.877 176.623 174.700 0.077 0.000 0.984 16 T CA -0.040 62.096 62.100 0.061 0.000 1.113 16 T CB 0.154 69.142 68.868 0.200 0.000 1.088 16 T HN 0.270 nan 8.240 nan 0.000 0.442 17 L N -0.098 121.219 121.223 0.156 0.000 1.995 17 L HA 0.118 4.460 4.340 0.003 0.000 0.206 17 L C 1.784 178.775 176.870 0.203 0.000 1.098 17 L CA 1.276 56.236 54.840 0.199 0.000 0.762 17 L CB -0.606 41.610 42.059 0.262 0.000 0.900 17 L HN 0.184 nan 8.230 nan 0.000 0.441 18 Y N 1.006 121.323 120.300 0.028 0.000 2.572 18 Y HA -0.024 4.528 4.550 0.003 0.000 0.340 18 Y C 2.005 177.881 175.900 -0.040 0.000 1.224 18 Y CA -0.012 58.091 58.100 0.006 0.000 1.260 18 Y CB -1.230 37.224 38.460 -0.010 0.000 1.078 18 Y HN 0.168 nan 8.280 nan 0.000 0.491 19 A N -0.299 122.515 122.820 -0.010 0.000 1.859 19 A HA -0.253 4.069 4.320 0.003 0.000 0.217 19 A C 1.536 179.000 177.584 -0.200 0.000 1.198 19 A CA 2.244 54.168 52.037 -0.189 0.000 0.629 19 A CB -0.730 18.014 19.000 -0.426 0.000 0.830 19 A HN 0.659 nan 8.150 nan 0.000 0.446 20 H N -1.948 117.150 119.070 0.047 0.000 2.551 20 H HA 0.378 4.936 4.556 0.003 0.000 0.271 20 H C -0.010 175.278 175.328 -0.067 0.000 0.984 20 H CA -0.359 55.697 56.048 0.013 0.000 1.164 20 H CB 0.200 29.990 29.762 0.047 0.000 1.437 20 H HN 0.203 nan 8.280 nan 0.000 0.550 21 V N 1.217 121.118 119.914 -0.023 0.000 2.694 21 V HA 0.040 4.162 4.120 0.003 0.000 0.306 21 V C 1.545 177.605 176.094 -0.057 0.000 1.054 21 V CA 1.692 63.921 62.300 -0.118 0.000 1.161 21 V CB 0.551 32.134 31.823 -0.400 0.000 0.916 21 V HN 0.876 nan 8.190 nan 0.000 0.490 22 G N 3.929 112.705 108.800 -0.040 0.000 2.253 22 G HA2 -0.215 3.747 3.960 0.003 0.000 0.251 22 G HA3 -0.215 3.747 3.960 0.003 0.000 0.251 22 G C 0.270 175.175 174.900 0.007 0.000 0.998 22 G CA -0.043 45.048 45.100 -0.016 0.000 0.621 22 G HN 0.563 nan 8.290 nan 0.000 0.524 23 K N 1.681 122.075 120.400 -0.010 0.000 2.339 23 K HA 0.275 4.597 4.320 0.003 0.000 0.286 23 K C 0.549 177.061 176.600 -0.148 0.000 1.050 23 K CA -0.409 55.854 56.287 -0.040 0.000 0.956 23 K CB 1.085 33.580 32.500 -0.008 0.000 0.990 23 K HN 0.607 nan 8.250 nan 0.000 0.475 24 E N 0.787 120.932 120.200 -0.091 0.000 2.694 24 E HA -0.054 4.298 4.350 0.003 0.000 0.250 24 E C 0.598 176.968 176.600 -0.384 0.000 0.963 24 E CA 0.856 57.178 56.400 -0.129 0.000 0.949 24 E CB -0.068 29.604 29.700 -0.047 0.000 0.911 24 E HN 0.777 nan 8.360 nan 0.000 0.500 25 G N 3.327 111.694 108.800 -0.722 0.000 2.160 25 G HA2 -0.356 3.606 3.960 0.003 0.000 0.251 25 G HA3 -0.356 3.606 3.960 0.003 0.000 0.251 25 G C 0.791 174.826 174.900 -1.441 0.000 1.008 25 G CA 0.681 44.983 45.100 -1.329 0.000 0.724 25 G HN 0.725 nan 8.290 nan 0.000 0.514 26 S N -1.398 113.575 115.700 -1.212 0.000 2.488 26 S HA -0.111 4.361 4.470 0.003 0.000 0.246 26 S C 1.605 175.928 174.600 -0.462 0.000 0.992 26 S CA 1.775 59.299 58.200 -1.126 0.000 0.963 26 S CB -0.630 62.275 63.200 -0.491 0.000 0.754 26 S HN 1.518 nan 8.310 nan 0.000 0.519 27 W N 1.129 122.343 121.300 -0.143 0.000 3.132 27 W HA 0.514 5.177 4.660 0.004 0.000 0.364 27 W C -0.532 176.074 176.519 0.145 0.000 1.129 27 W CA -0.781 56.578 57.345 0.024 0.000 1.815 27 W CB -1.020 28.428 29.460 -0.020 0.000 1.099 27 W HN -0.181 nan 8.180 nan 0.000 0.605 28 T N 2.506 116.948 114.554 -0.187 0.000 2.919 28 T HA 0.010 4.362 4.350 0.003 0.000 0.302 28 T C 1.270 176.064 174.700 0.157 0.000 1.031 28 T CA -0.405 61.711 62.100 0.028 0.000 1.127 28 T CB 1.858 70.676 68.868 -0.083 0.000 0.952 28 T HN 0.209 nan 8.240 nan 0.000 0.540 29 L N 1.472 122.776 121.223 0.136 0.000 2.450 29 L HA -0.131 4.211 4.340 0.003 0.000 0.224 29 L C 1.164 178.037 176.870 0.006 0.000 1.149 29 L CA 1.568 56.336 54.840 -0.120 0.000 0.816 29 L CB -0.300 41.696 42.059 -0.106 0.000 0.932 29 L HN 0.694 nan 8.230 nan 0.000 0.449 30 D N -1.489 118.946 120.400 0.058 0.000 2.120 30 D HA -0.207 4.435 4.640 0.003 0.000 0.202 30 D C 1.768 178.107 176.300 0.066 0.000 0.972 30 D CA 1.023 55.054 54.000 0.051 0.000 0.837 30 D CB -0.141 40.682 40.800 0.038 0.000 0.989 30 D HN 0.237 nan 8.370 nan 0.000 0.469 31 Y N 0.118 120.390 120.300 -0.046 0.000 2.053 31 Y HA -0.384 4.168 4.550 0.004 0.000 0.277 31 Y C 2.214 178.099 175.900 -0.025 0.000 1.159 31 Y CA 1.693 59.746 58.100 -0.078 0.000 1.125 31 Y CB -0.430 37.898 38.460 -0.221 0.000 0.969 31 Y HN 0.030 nan 8.280 nan 0.000 0.492 32 Y N 0.251 120.613 120.300 0.104 0.000 2.193 32 Y HA -0.314 4.238 4.550 0.003 0.000 0.285 32 Y C 2.118 178.006 175.900 -0.020 0.000 1.166 32 Y CA 1.856 59.973 58.100 0.028 0.000 1.181 32 Y CB -0.459 37.992 38.460 -0.013 0.000 0.976 32 Y HN 0.183 nan 8.280 nan 0.000 0.520 33 L N -0.941 120.287 121.223 0.009 0.000 2.072 33 L HA -0.180 4.162 4.340 0.003 0.000 0.205 33 L C 2.466 179.282 176.870 -0.088 0.000 1.079 33 L CA 1.300 56.115 54.840 -0.042 0.000 0.752 33 L CB -0.470 41.603 42.059 0.024 0.000 0.906 33 L HN 0.057 nan 8.230 nan 0.000 0.436 34 R N -0.759 119.696 120.500 -0.075 0.000 2.193 34 R HA -0.138 4.204 4.340 0.003 0.000 0.229 34 R C 0.584 176.688 176.300 -0.328 0.000 1.110 34 R CA 0.875 56.872 56.100 -0.172 0.000 0.988 34 R CB -0.137 30.043 30.300 -0.201 0.000 0.871 34 R HN 0.407 nan 8.270 nan 0.000 0.458 35 H N -1.122 117.736 119.070 -0.353 0.000 2.539 35 H HA 0.291 4.849 4.556 0.004 0.000 0.293 35 H C 0.141 175.295 175.328 -0.290 0.000 1.156 35 H CA -0.010 55.849 56.048 -0.315 0.000 1.012 35 H CB 0.519 30.056 29.762 -0.376 0.000 1.600 35 H HN 0.261 nan 8.280 nan 0.000 0.538 36 G N 0.773 109.462 108.800 -0.185 0.000 2.370 36 G HA2 -0.237 3.725 3.960 0.003 0.000 0.295 36 G HA3 -0.237 3.725 3.960 0.003 0.000 0.295 36 G C 1.113 175.831 174.900 -0.303 0.000 1.045 36 G CA 0.140 45.127 45.100 -0.189 0.000 1.199 36 G HN 0.736 nan 8.290 nan 0.000 0.513 37 G N 0.533 109.140 108.800 -0.323 0.000 2.480 37 G HA2 0.009 3.971 3.960 0.003 0.000 0.169 37 G HA3 0.009 3.971 3.960 0.003 0.000 0.169 37 G C 0.868 175.639 174.900 -0.216 0.000 1.566 37 G CA 0.804 45.612 45.100 -0.487 0.000 0.887 37 G HN 0.598 nan 8.290 nan 0.000 0.423 38 Y N 1.251 121.555 120.300 0.006 0.000 2.685 38 Y HA 0.235 4.787 4.550 0.003 0.000 0.365 38 Y C 2.081 178.005 175.900 0.040 0.000 1.113 38 Y CA 0.116 58.298 58.100 0.137 0.000 1.470 38 Y CB -0.118 38.484 38.460 0.235 0.000 1.361 38 Y HN 0.351 nan 8.280 nan 0.000 0.490 39 E N 0.051 120.277 120.200 0.043 0.000 2.051 39 E HA -0.143 4.209 4.350 0.003 0.000 0.192 39 E C 2.064 178.617 176.600 -0.078 0.000 0.991 39 E CA 1.963 58.341 56.400 -0.037 0.000 0.799 39 E CB -0.088 29.571 29.700 -0.069 0.000 0.748 39 E HN 0.365 nan 8.360 nan 0.000 0.449 40 T N 0.131 114.651 114.554 -0.056 0.000 2.746 40 T HA -0.124 4.228 4.350 0.003 0.000 0.267 40 T C 1.862 176.527 174.700 -0.059 0.000 1.039 40 T CA 1.389 63.456 62.100 -0.056 0.000 1.142 40 T CB -0.437 68.412 68.868 -0.032 0.000 0.866 40 T HN 0.286 nan 8.240 nan 0.000 0.444 41 A N 1.747 124.566 122.820 -0.003 0.000 1.933 41 A HA -0.123 4.199 4.320 0.003 0.000 0.218 41 A C 2.227 179.679 177.584 -0.220 0.000 1.175 41 A CA 1.963 54.024 52.037 0.039 0.000 0.628 41 A CB -0.545 18.654 19.000 0.331 0.000 0.814 41 A HN 0.520 nan 8.150 nan 0.000 0.444 42 K N -0.493 119.556 120.400 -0.584 0.000 1.985 42 K HA -0.168 4.154 4.320 0.003 0.000 0.210 42 K C 2.269 178.584 176.600 -0.475 0.000 1.047 42 K CA 1.170 56.802 56.287 -1.091 0.000 0.932 42 K CB -0.316 31.607 32.500 -0.962 0.000 0.716 42 K HN 0.373 nan 8.250 nan 0.000 0.439 43 R N 0.330 120.659 120.500 -0.286 0.000 2.223 43 R HA -0.214 4.128 4.340 0.003 0.000 0.229 43 R C 2.277 178.491 176.300 -0.142 0.000 1.105 43 R CA 2.521 58.522 56.100 -0.165 0.000 0.880 43 R CB -1.136 29.097 30.300 -0.112 0.000 0.853 43 R HN 0.163 nan 8.270 nan 0.000 0.429 44 V N 1.429 121.274 119.914 -0.115 0.000 2.363 44 V HA -0.285 3.837 4.120 0.003 0.000 0.254 44 V C 2.346 178.356 176.094 -0.139 0.000 1.074 44 V CA 1.957 64.214 62.300 -0.071 0.000 1.069 44 V CB -0.590 31.217 31.823 -0.028 0.000 0.659 44 V HN 0.341 nan 8.190 nan 0.000 0.455 45 L N -0.823 120.238 121.223 -0.270 0.000 2.240 45 L HA -0.072 4.271 4.340 0.003 0.000 0.211 45 L C 2.483 179.224 176.870 -0.216 0.000 1.106 45 L CA 1.302 55.867 54.840 -0.458 0.000 0.793 45 L CB -0.333 41.523 42.059 -0.337 0.000 0.927 45 L HN 0.350 nan 8.230 nan 0.000 0.446 46 K N -0.610 119.721 120.400 -0.114 0.000 2.211 46 K HA 0.028 4.350 4.320 0.003 0.000 0.201 46 K C 1.376 177.968 176.600 -0.014 0.000 1.052 46 K CA 0.605 56.867 56.287 -0.042 0.000 0.973 46 K CB 0.211 32.687 32.500 -0.041 0.000 0.766 46 K HN 0.323 nan 8.250 nan 0.000 0.466 47 E N 1.297 121.485 120.200 -0.020 0.000 2.068 47 E HA 0.051 4.403 4.350 0.003 0.000 0.201 47 E C -0.076 176.545 176.600 0.035 0.000 0.947 47 E CA -0.057 56.345 56.400 0.003 0.000 0.909 47 E CB 0.192 29.885 29.700 -0.013 0.000 1.015 47 E HN -0.122 nan 8.360 nan 0.000 0.484 48 K N 2.426 122.854 120.400 0.047 0.000 2.412 48 K HA 0.039 4.361 4.320 0.003 0.000 0.281 48 K C 0.158 176.845 176.600 0.145 0.000 1.027 48 K CA 0.097 56.430 56.287 0.077 0.000 0.989 48 K CB 0.796 33.339 32.500 0.072 0.000 0.935 48 K HN 0.236 nan 8.250 nan 0.000 0.475 49 T N 0.849 115.457 114.554 0.091 0.000 2.698 49 T HA 0.152 4.504 4.350 0.003 0.000 0.295 49 T C -1.542 173.114 174.700 -0.073 0.000 1.007 49 T CA -1.356 60.781 62.100 0.062 0.000 0.980 49 T CB 0.492 69.367 68.868 0.012 0.000 1.036 49 T HN 0.269 nan 8.240 nan 0.000 0.526 50 P HA -0.017 nan 4.420 nan 0.000 0.214 50 P C 1.323 178.499 177.300 -0.208 0.000 1.162 50 P CA 1.021 63.805 63.100 -0.527 0.000 0.879 50 P CB -0.065 31.311 31.700 -0.540 0.000 0.786 51 D N -0.240 120.090 120.400 -0.117 0.000 2.190 51 D HA -0.187 4.455 4.640 0.003 0.000 0.200 51 D C 1.768 178.060 176.300 -0.015 0.000 0.992 51 D CA 1.136 55.109 54.000 -0.045 0.000 0.854 51 D CB -0.287 40.496 40.800 -0.027 0.000 0.936 51 D HN 0.381 nan 8.370 nan 0.000 0.462 52 E N 0.152 120.345 120.200 -0.012 0.000 2.208 52 E HA -0.072 4.280 4.350 0.003 0.000 0.193 52 E C 1.976 178.595 176.600 0.033 0.000 0.988 52 E CA 0.128 56.536 56.400 0.014 0.000 0.828 52 E CB 0.277 29.990 29.700 0.022 0.000 0.763 52 E HN 0.028 nan 8.360 nan 0.000 0.478 53 V N 0.813 120.749 119.914 0.036 0.000 3.461 53 V HA -0.035 4.087 4.120 0.003 0.000 0.267 53 V C 1.505 177.687 176.094 0.145 0.000 1.186 53 V CA 0.643 62.995 62.300 0.086 0.000 1.154 53 V CB -0.128 31.758 31.823 0.105 0.000 0.802 53 V HN 0.207 nan 8.190 nan 0.000 0.474 54 I N -0.845 119.796 120.570 0.118 0.000 2.494 54 I HA 0.026 4.198 4.170 0.003 0.000 0.250 54 I C 2.391 178.539 176.117 0.053 0.000 1.112 54 I CA 0.518 61.919 61.300 0.167 0.000 1.438 54 I CB -0.200 37.888 38.000 0.147 0.000 1.111 54 I HN 0.195 nan 8.210 nan 0.000 0.431 55 E N 0.842 121.057 120.200 0.026 0.000 2.204 55 E HA -0.256 4.096 4.350 0.003 0.000 0.194 55 E C 1.787 178.384 176.600 -0.006 0.000 0.989 55 E CA 1.032 57.432 56.400 -0.001 0.000 0.824 55 E CB -0.074 29.628 29.700 0.002 0.000 0.756 55 E HN 0.410 nan 8.360 nan 0.000 0.477 56 E N 0.081 120.287 120.200 0.010 0.000 2.418 56 E HA -0.066 4.286 4.350 0.003 0.000 0.197 56 E C 1.505 178.084 176.600 -0.035 0.000 1.026 56 E CA 0.359 56.763 56.400 0.006 0.000 0.862 56 E CB 0.294 30.010 29.700 0.027 0.000 0.799 56 E HN -0.009 nan 8.360 nan 0.000 0.518 57 V N -0.227 119.646 119.914 -0.069 0.000 3.263 57 V HA 0.059 4.181 4.120 0.003 0.000 0.248 57 V C 2.084 178.063 176.094 -0.191 0.000 1.145 57 V CA 0.750 62.937 62.300 -0.187 0.000 1.107 57 V CB -0.048 31.580 31.823 -0.325 0.000 0.797 57 V HN 0.128 nan 8.190 nan 0.000 0.467 58 K N 0.795 121.116 120.400 -0.131 0.000 2.057 58 K HA -0.125 4.197 4.320 0.003 0.000 0.207 58 K C 2.339 178.896 176.600 -0.071 0.000 1.049 58 K CA 1.434 57.653 56.287 -0.113 0.000 0.931 58 K CB -0.014 32.435 32.500 -0.085 0.000 0.714 58 K HN 0.334 nan 8.250 nan 0.000 0.440 59 R N 0.030 120.505 120.500 -0.041 0.000 2.153 59 R HA -0.042 4.300 4.340 0.003 0.000 0.218 59 R C 2.449 178.767 176.300 0.030 0.000 1.072 59 R CA 1.244 57.341 56.100 -0.005 0.000 0.990 59 R CB -0.085 30.221 30.300 0.009 0.000 0.889 59 R HN 0.293 nan 8.270 nan 0.000 0.452 60 S N -0.192 115.515 115.700 0.011 0.000 2.402 60 S HA -0.044 4.428 4.470 0.003 0.000 0.229 60 S C 1.558 176.298 174.600 0.232 0.000 1.021 60 S CA 0.874 59.131 58.200 0.095 0.000 0.974 60 S CB -0.153 62.927 63.200 -0.199 0.000 0.800 60 S HN 0.483 nan 8.310 nan 0.000 0.484 61 G N 0.589 109.437 108.800 0.079 0.000 2.171 61 G HA2 -0.193 3.769 3.960 0.003 0.000 0.238 61 G HA3 -0.193 3.769 3.960 0.003 0.000 0.238 61 G C -0.284 174.709 174.900 0.156 0.000 1.039 61 G CA 0.076 45.231 45.100 0.092 0.000 0.759 61 G HN 0.748 nan 8.290 nan 0.000 0.501 62 L N 1.055 122.304 121.223 0.044 0.000 2.369 62 L HA 0.640 4.982 4.340 0.003 0.000 0.279 62 L C 0.748 177.622 176.870 0.008 0.000 1.108 62 L CA -0.276 54.581 54.840 0.028 0.000 0.852 62 L CB 0.180 42.089 42.059 -0.250 0.000 1.169 62 L HN 0.304 nan 8.230 nan 0.000 0.452 63 R N 3.444 124.011 120.500 0.112 0.000 2.532 63 R HA 0.559 4.901 4.340 0.003 0.000 0.295 63 R C 0.056 176.476 176.300 0.200 0.000 0.968 63 R CA -0.578 55.618 56.100 0.160 0.000 0.916 63 R CB 1.254 31.751 30.300 0.328 0.000 1.124 63 R HN 0.900 nan 8.270 nan 0.000 0.463 64 G N 1.677 110.581 108.800 0.174 0.000 2.305 64 G HA2 -0.074 3.888 3.960 0.003 0.000 0.243 64 G HA3 -0.074 3.888 3.960 0.003 0.000 0.243 64 G C 0.458 175.462 174.900 0.174 0.000 1.288 64 G CA -0.317 44.880 45.100 0.160 0.000 0.901 64 G HN 0.474 nan 8.290 nan 0.000 0.516 65 R N 2.498 123.089 120.500 0.152 0.000 2.334 65 R HA 0.060 4.402 4.340 0.003 0.000 0.216 65 R C 2.243 178.609 176.300 0.110 0.000 0.905 65 R CA 0.458 56.642 56.100 0.140 0.000 1.064 65 R CB 0.194 30.561 30.300 0.112 0.000 1.046 65 R HN 0.597 nan 8.270 nan 0.000 0.508 66 G N 0.201 109.066 108.800 0.108 0.000 2.509 66 G HA2 -0.025 3.937 3.960 0.003 0.000 0.218 66 G HA3 -0.025 3.937 3.960 0.003 0.000 0.218 66 G C 1.009 175.961 174.900 0.086 0.000 1.124 66 G CA 1.008 46.164 45.100 0.094 0.000 0.776 66 G HN 0.464 nan 8.290 nan 0.000 0.547 67 G N -0.995 107.849 108.800 0.073 0.000 2.380 67 G HA2 0.051 4.013 3.960 0.003 0.000 0.197 67 G HA3 0.051 4.013 3.960 0.003 0.000 0.197 67 G C 1.432 176.339 174.900 0.011 0.000 1.001 67 G CA 0.968 46.100 45.100 0.054 0.000 0.668 67 G HN 1.023 nan 8.290 nan 0.000 0.483 68 A N 0.286 123.129 122.820 0.039 0.000 1.883 68 A HA 0.365 4.688 4.320 0.003 0.000 0.217 68 A C 3.167 180.745 177.584 -0.009 0.000 1.186 68 A CA 3.358 55.425 52.037 0.049 0.000 0.624 68 A CB -0.927 18.127 19.000 0.091 0.000 0.822 68 A HN 2.547 nan 8.150 nan 0.000 0.444 69 G N -2.730 106.039 108.800 -0.051 0.000 2.225 69 G HA2 -0.293 3.669 3.960 0.003 0.000 0.254 69 G HA3 -0.293 3.669 3.960 0.003 0.000 0.254 69 G C 0.254 175.175 174.900 0.035 0.000 0.988 69 G CA 0.274 45.264 45.100 -0.183 0.000 0.625 69 G HN 0.854 nan 8.290 nan 0.000 0.527 70 F N 3.014 122.956 119.950 -0.013 0.000 2.595 70 F HA 0.474 5.003 4.527 0.003 0.000 0.359 70 F C -1.564 174.249 175.800 0.022 0.000 1.147 70 F CA -1.258 56.753 58.000 0.018 0.000 1.341 70 F CB 0.664 39.686 39.000 0.037 0.000 1.104 70 F HN -0.069 nan 8.300 nan 0.000 0.603 71 P HA -0.043 nan 4.420 nan 0.000 0.252 71 P C 0.489 177.753 177.300 -0.059 0.000 1.183 71 P CA 0.603 63.499 63.100 -0.340 0.000 0.973 71 P CB -0.017 31.323 31.700 -0.600 0.000 0.990 72 T N -0.256 114.251 114.554 -0.078 0.000 3.118 72 T HA 0.002 4.354 4.350 0.003 0.000 0.260 72 T C 1.857 176.202 174.700 -0.592 0.000 1.139 72 T CA 1.087 63.054 62.100 -0.222 0.000 1.085 72 T CB -0.523 68.185 68.868 -0.267 0.000 0.934 72 T HN 0.293 nan 8.240 nan 0.000 0.518 73 G N 1.548 110.095 108.800 -0.422 0.000 2.408 73 G HA2 0.041 4.003 3.960 0.003 0.000 0.213 73 G HA3 0.041 4.003 3.960 0.003 0.000 0.213 73 G C 1.297 176.060 174.900 -0.228 0.000 1.177 73 G CA 0.558 45.426 45.100 -0.387 0.000 0.802 73 G HN 0.478 nan 8.290 nan 0.000 0.533 74 L N 0.789 121.899 121.223 -0.189 0.000 2.191 74 L HA 0.124 4.467 4.340 0.003 0.000 0.212 74 L C 2.502 179.225 176.870 -0.244 0.000 1.103 74 L CA 2.004 56.711 54.840 -0.223 0.000 0.769 74 L CB -0.335 41.614 42.059 -0.184 0.000 0.908 74 L HN 0.224 nan 8.230 nan 0.000 0.438 75 K N -1.395 119.050 120.400 0.075 0.000 2.025 75 K HA -0.198 4.124 4.320 0.003 0.000 0.207 75 K C 1.849 178.603 176.600 0.255 0.000 1.049 75 K CA 1.637 58.065 56.287 0.233 0.000 0.933 75 K CB -0.308 32.347 32.500 0.259 0.000 0.714 75 K HN 0.384 nan 8.250 nan 0.000 0.438 76 W N 1.003 122.304 121.300 0.001 0.000 2.465 76 W HA -0.024 4.638 4.660 0.003 0.000 0.268 76 W C 2.265 178.742 176.519 -0.070 0.000 1.242 76 W CA 0.986 58.324 57.345 -0.011 0.000 1.248 76 W CB -1.103 28.350 29.460 -0.013 0.000 1.118 76 W HN 0.226 nan 8.180 nan 0.000 0.587 77 S N -0.678 115.025 115.700 0.005 0.000 2.555 77 S HA -0.118 4.354 4.470 0.003 0.000 0.230 77 S C 1.463 175.967 174.600 -0.160 0.000 0.978 77 S CA 0.657 58.771 58.200 -0.144 0.000 0.934 77 S CB -0.762 62.253 63.200 -0.309 0.000 0.766 77 S HN 0.034 nan 8.310 nan 0.000 0.533 78 F N 1.125 121.120 119.950 0.074 0.000 2.714 78 F HA 0.481 5.010 4.527 0.004 0.000 0.294 78 F C 1.244 177.046 175.800 0.003 0.000 1.120 78 F CA -0.552 57.457 58.000 0.016 0.000 1.398 78 F CB -0.363 38.618 39.000 -0.033 0.000 1.120 78 F HN 0.164 nan 8.300 nan 0.000 0.589 79 M N 1.744 121.444 119.600 0.168 0.000 2.250 79 M HA 0.082 4.564 4.480 0.003 0.000 0.337 79 M C -2.092 174.221 176.300 0.021 0.000 1.161 79 M CA -1.844 53.480 55.300 0.040 0.000 1.088 79 M CB -0.636 31.955 32.600 -0.016 0.000 1.639 79 M HN -0.231 nan 8.290 nan 0.000 0.447 80 P HA -0.017 nan 4.420 nan 0.000 0.261 80 P C 0.392 177.747 177.300 0.091 0.000 1.183 80 P CA 0.142 63.258 63.100 0.027 0.000 0.761 80 P CB 0.445 32.150 31.700 0.009 0.000 0.785 81 K N 2.312 122.765 120.400 0.089 0.000 1.975 81 K HA -0.056 4.266 4.320 0.003 0.000 0.224 81 K C 0.246 176.917 176.600 0.118 0.000 1.038 81 K CA 1.638 57.976 56.287 0.084 0.000 1.009 81 K CB -0.458 32.077 32.500 0.058 0.000 0.750 81 K HN 0.475 nan 8.250 nan 0.000 0.445 82 D N 0.845 121.301 120.400 0.095 0.000 2.375 82 D HA 0.092 4.734 4.640 0.003 0.000 0.259 82 D C -0.322 176.024 176.300 0.076 0.000 1.235 82 D CA -0.138 53.911 54.000 0.081 0.000 0.924 82 D CB 1.120 41.948 40.800 0.047 0.000 1.143 82 D HN 0.220 nan 8.370 nan 0.000 0.529 83 D N 0.266 120.727 120.400 0.101 0.000 2.454 83 D HA 0.127 4.769 4.640 0.003 0.000 0.219 83 D C 1.542 177.875 176.300 0.056 0.000 1.081 83 D CA 0.352 54.406 54.000 0.090 0.000 0.867 83 D CB 0.568 41.447 40.800 0.132 0.000 1.054 83 D HN 0.543 nan 8.370 nan 0.000 0.500 84 G N 0.445 109.256 108.800 0.019 0.000 2.195 84 G HA2 -0.262 3.700 3.960 0.003 0.000 0.224 84 G HA3 -0.262 3.700 3.960 0.003 0.000 0.224 84 G C 0.216 175.099 174.900 -0.030 0.000 0.990 84 G CA 0.022 45.114 45.100 -0.014 0.000 0.639 84 G HN 0.405 nan 8.290 nan 0.000 0.514 85 K N 0.308 120.712 120.400 0.007 0.000 2.180 85 K HA 0.453 4.776 4.320 0.003 0.000 0.251 85 K C 0.588 177.130 176.600 -0.096 0.000 1.014 85 K CA -0.413 55.894 56.287 0.033 0.000 0.913 85 K CB 0.486 33.085 32.500 0.165 0.000 1.008 85 K HN 0.234 nan 8.250 nan 0.000 0.490 86 Q N 1.999 121.779 119.800 -0.033 0.000 2.332 86 Q HA 0.035 4.377 4.340 0.003 0.000 0.263 86 Q C -1.199 174.789 176.000 -0.020 0.000 0.979 86 Q CA 0.860 56.585 55.803 -0.129 0.000 0.885 86 Q CB 0.438 29.109 28.738 -0.112 0.000 1.218 86 Q HN 0.499 nan 8.270 nan 0.000 0.405 87 H N 2.291 121.258 119.070 -0.172 0.000 2.621 87 H HA 0.450 5.009 4.556 0.004 0.000 0.360 87 H C -1.139 174.056 175.328 -0.222 0.000 1.163 87 H CA -0.940 55.050 56.048 -0.097 0.000 1.194 87 H CB 1.301 31.072 29.762 0.015 0.000 1.649 87 H HN 0.609 nan 8.280 nan 0.000 0.532 88 Y N 1.074 121.557 120.300 0.305 0.000 2.409 88 Y HA 0.295 4.847 4.550 0.004 0.000 0.343 88 Y C -0.858 175.184 175.900 0.235 0.000 0.973 88 Y CA -1.039 57.233 58.100 0.287 0.000 1.064 88 Y CB 1.864 40.506 38.460 0.304 0.000 1.207 88 Y HN 0.321 nan 8.280 nan 0.000 0.452 89 L N 4.901 126.383 121.223 0.431 0.000 2.341 89 L HA 0.673 5.015 4.340 0.003 0.000 0.278 89 L C -1.425 175.651 176.870 0.344 0.000 1.005 89 L CA -0.534 54.497 54.840 0.318 0.000 0.818 89 L CB 1.016 43.245 42.059 0.282 0.000 1.259 89 L HN 0.532 nan 8.230 nan 0.000 0.418 90 I N 5.130 125.863 120.570 0.272 0.000 2.410 90 I HA 0.252 4.424 4.170 0.003 0.000 0.286 90 I C -0.549 175.702 176.117 0.224 0.000 1.009 90 I CA -0.584 60.870 61.300 0.258 0.000 1.111 90 I CB 1.629 39.737 38.000 0.180 0.000 1.262 90 I HN 0.606 nan 8.210 nan 0.000 0.443 91 C N 5.783 125.225 119.300 0.238 0.000 2.585 91 C HA 0.196 4.658 4.460 0.003 0.000 0.406 91 C C 0.827 175.935 174.990 0.196 0.000 1.312 91 C CA -0.204 58.940 59.018 0.210 0.000 1.924 91 C CB -0.433 27.430 27.740 0.206 0.000 2.578 91 C HN 0.804 nan 8.230 nan 0.000 0.580 92 N N 3.840 122.637 118.700 0.162 0.000 3.083 92 N HA 0.362 5.104 4.740 0.003 0.000 0.260 92 N C 0.259 175.856 175.510 0.145 0.000 1.163 92 N CA -0.021 53.107 53.050 0.131 0.000 1.060 92 N CB 0.564 39.095 38.487 0.074 0.000 1.345 92 N HN 0.729 nan 8.380 nan 0.000 0.515 93 A N 2.171 125.100 122.820 0.182 0.000 2.579 93 A HA 0.108 4.430 4.320 0.003 0.000 0.273 93 A C 0.271 177.947 177.584 0.153 0.000 1.363 93 A CA -0.468 51.674 52.037 0.175 0.000 0.953 93 A CB -0.606 18.503 19.000 0.182 0.000 1.034 93 A HN 0.626 nan 8.150 nan 0.000 0.536 94 D N 0.625 121.110 120.400 0.141 0.000 2.479 94 D HA 0.183 4.825 4.640 0.003 0.000 0.218 94 D C -0.016 176.305 176.300 0.034 0.000 1.131 94 D CA -0.064 53.992 54.000 0.093 0.000 0.916 94 D CB 0.177 41.037 40.800 0.100 0.000 1.022 94 D HN 0.426 nan 8.370 nan 0.000 0.515 95 E N 2.578 122.764 120.200 -0.022 0.000 2.103 95 E HA 0.233 4.585 4.350 0.003 0.000 0.254 95 E C -0.490 176.142 176.600 0.053 0.000 0.940 95 E CA -0.326 56.107 56.400 0.056 0.000 0.771 95 E CB 0.506 30.295 29.700 0.149 0.000 1.153 95 E HN 0.271 nan 8.360 nan 0.000 0.428 96 S N 3.102 118.905 115.700 0.170 0.000 2.666 96 S HA 0.026 4.498 4.470 0.003 0.000 0.239 96 S C 0.179 174.994 174.600 0.360 0.000 1.031 96 S CA -0.449 57.902 58.200 0.253 0.000 1.015 96 S CB 0.420 63.801 63.200 0.303 0.000 0.981 96 S HN 0.612 nan 8.310 nan 0.000 0.547 97 E N 3.358 123.772 120.200 0.357 0.000 2.129 97 E HA 0.215 4.567 4.350 0.003 0.000 0.283 97 E C -2.709 173.889 176.600 -0.002 0.000 1.080 97 E CA -2.343 54.185 56.400 0.215 0.000 0.867 97 E CB 0.496 30.414 29.700 0.364 0.000 1.056 97 E HN 0.015 nan 8.360 nan 0.000 0.404 98 P HA -0.010 nan 4.420 nan 0.000 0.267 98 P C 0.556 177.825 177.300 -0.053 0.000 1.195 98 P CA 1.081 64.049 63.100 -0.220 0.000 0.773 98 P CB 0.527 31.910 31.700 -0.529 0.000 0.837 99 G N 0.508 109.345 108.800 0.062 0.000 2.189 99 G HA2 -0.255 3.707 3.960 0.003 0.000 0.267 99 G HA3 -0.255 3.707 3.960 0.003 0.000 0.267 99 G C 0.319 175.346 174.900 0.212 0.000 0.975 99 G CA 0.422 45.622 45.100 0.166 0.000 0.644 99 G HN 0.828 nan 8.290 nan 0.000 0.537 100 S N -0.225 115.599 115.700 0.206 0.000 2.449 100 S HA 0.767 5.239 4.470 0.003 0.000 0.310 100 S C -0.178 174.591 174.600 0.282 0.000 1.096 100 S CA -0.150 58.115 58.200 0.108 0.000 1.095 100 S CB 0.546 63.803 63.200 0.095 0.000 1.007 100 S HN 1.347 nan 8.310 nan 0.000 0.474 101 F N 2.916 122.953 119.950 0.145 0.000 2.470 101 F HA 0.403 4.932 4.527 0.003 0.000 0.383 101 F C 0.399 176.330 175.800 0.218 0.000 1.510 101 F CA -0.893 57.219 58.000 0.187 0.000 1.085 101 F CB -0.671 38.435 39.000 0.177 0.000 1.466 101 F HN 0.550 nan 8.300 nan 0.000 0.517 102 K N -1.156 119.304 120.400 0.100 0.000 2.242 102 K HA 0.111 4.433 4.320 0.003 0.000 0.200 102 K C 0.586 177.369 176.600 0.304 0.000 1.050 102 K CA 0.940 57.313 56.287 0.142 0.000 0.981 102 K CB -0.048 32.428 32.500 -0.040 0.000 0.795 102 K HN 0.025 nan 8.250 nan 0.000 0.477 103 D N 1.912 122.458 120.400 0.243 0.000 2.117 103 D HA -0.174 4.468 4.640 0.003 0.000 0.197 103 D C 1.932 178.347 176.300 0.192 0.000 0.987 103 D CA 1.227 55.368 54.000 0.235 0.000 0.829 103 D CB -0.200 40.741 40.800 0.234 0.000 0.961 103 D HN 0.286 nan 8.370 nan 0.000 0.460 104 R N 0.091 120.671 120.500 0.134 0.000 2.134 104 R HA -0.242 4.100 4.340 0.003 0.000 0.248 104 R C 1.880 177.963 176.300 -0.362 0.000 1.143 104 R CA 1.620 57.545 56.100 -0.291 0.000 0.957 104 R CB -0.645 29.218 30.300 -0.728 0.000 0.867 104 R HN 0.240 nan 8.270 nan 0.000 0.441 105 Y N -0.278 120.009 120.300 -0.021 0.000 2.517 105 Y HA 0.189 4.741 4.550 0.003 0.000 0.281 105 Y C 1.916 177.686 175.900 -0.217 0.000 1.125 105 Y CA 0.340 58.354 58.100 -0.143 0.000 1.283 105 Y CB 0.153 38.515 38.460 -0.163 0.000 1.042 105 Y HN 0.047 nan 8.280 nan 0.000 0.547 106 I N -0.707 119.862 120.570 -0.001 0.000 2.439 106 I HA -0.247 3.925 4.170 0.003 0.000 0.251 106 I C 1.899 178.017 176.117 0.001 0.000 1.139 106 I CA 1.065 62.360 61.300 -0.009 0.000 1.438 106 I CB -0.182 37.875 38.000 0.095 0.000 1.085 106 I HN 0.246 nan 8.210 nan 0.000 0.427 107 L N 0.252 121.471 121.223 -0.006 0.000 2.044 107 L HA -0.147 4.195 4.340 0.003 0.000 0.205 107 L C 2.419 179.238 176.870 -0.085 0.000 1.075 107 L CA 1.495 56.319 54.840 -0.027 0.000 0.747 107 L CB -0.521 41.539 42.059 0.000 0.000 0.903 107 L HN 0.252 nan 8.230 nan 0.000 0.435 108 E N -0.081 120.037 120.200 -0.136 0.000 2.107 108 E HA -0.164 4.188 4.350 0.003 0.000 0.191 108 E C 0.887 177.410 176.600 -0.129 0.000 0.982 108 E CA 1.126 57.414 56.400 -0.187 0.000 0.809 108 E CB 0.136 29.705 29.700 -0.219 0.000 0.756 108 E HN 0.533 nan 8.360 nan 0.000 0.459 109 D N -0.439 119.960 120.400 -0.001 0.000 2.479 109 D HA 0.012 4.654 4.640 0.003 0.000 0.216 109 D C 0.498 176.889 176.300 0.152 0.000 1.110 109 D CA 0.350 54.437 54.000 0.145 0.000 0.841 109 D CB 1.552 42.416 40.800 0.107 0.000 1.040 109 D HN 0.085 nan 8.370 nan 0.000 0.505 110 V N -1.860 118.100 119.914 0.078 0.000 2.786 110 V HA 0.311 4.433 4.120 0.003 0.000 0.326 110 V C -2.600 173.506 176.094 0.020 0.000 1.185 110 V CA -1.192 61.165 62.300 0.094 0.000 1.355 110 V CB 1.501 33.388 31.823 0.107 0.000 1.275 110 V HN -0.289 nan 8.190 nan 0.000 0.611 111 P HA -0.054 nan 4.420 nan 0.000 0.217 111 P C 1.455 178.631 177.300 -0.207 0.000 1.151 111 P CA 1.492 64.527 63.100 -0.109 0.000 0.828 111 P CB 0.041 31.648 31.700 -0.155 0.000 0.788 112 H N -1.113 117.806 119.070 -0.252 0.000 2.491 112 H HA -0.041 4.518 4.556 0.004 0.000 0.290 112 H C 1.873 176.650 175.328 -0.918 0.000 1.050 112 H CA 0.838 56.548 56.048 -0.565 0.000 1.309 112 H CB -0.568 28.688 29.762 -0.845 0.000 1.392 112 H HN 0.074 nan 8.280 nan 0.000 0.554 113 L N 0.735 121.634 121.223 -0.539 0.000 2.027 113 L HA -0.109 4.233 4.340 0.003 0.000 0.206 113 L C 2.377 179.218 176.870 -0.049 0.000 1.074 113 L CA 1.225 55.966 54.840 -0.164 0.000 0.745 113 L CB -0.825 41.298 42.059 0.107 0.000 0.898 113 L HN 0.181 nan 8.230 nan 0.000 0.433 114 L N -0.897 120.313 121.223 -0.021 0.000 2.012 114 L HA -0.255 4.087 4.340 0.003 0.000 0.210 114 L C 2.545 179.462 176.870 0.078 0.000 1.073 114 L CA 1.914 56.784 54.840 0.051 0.000 0.748 114 L CB -0.244 41.848 42.059 0.054 0.000 0.891 114 L HN 0.346 nan 8.230 nan 0.000 0.431 115 I N 0.033 120.634 120.570 0.053 0.000 2.127 115 I HA -0.377 3.795 4.170 0.003 0.000 0.241 115 I C 2.550 178.808 176.117 0.235 0.000 1.075 115 I CA 1.837 63.242 61.300 0.174 0.000 1.334 115 I CB -0.406 37.726 38.000 0.220 0.000 1.040 115 I HN 0.388 nan 8.210 nan 0.000 0.405 116 E N 0.988 121.257 120.200 0.116 0.000 2.085 116 E HA -0.227 4.125 4.350 0.003 0.000 0.194 116 E C 2.246 178.924 176.600 0.129 0.000 0.994 116 E CA 1.482 57.956 56.400 0.123 0.000 0.801 116 E CB -0.288 29.337 29.700 -0.125 0.000 0.743 116 E HN 0.536 nan 8.360 nan 0.000 0.453 117 G N 0.390 109.252 108.800 0.104 0.000 2.450 117 G HA2 -0.245 3.717 3.960 0.003 0.000 0.220 117 G HA3 -0.245 3.717 3.960 0.003 0.000 0.220 117 G C 1.479 176.450 174.900 0.119 0.000 1.130 117 G CA 0.935 46.109 45.100 0.122 0.000 0.760 117 G HN 0.222 nan 8.290 nan 0.000 0.557 118 M N -0.308 119.366 119.600 0.124 0.000 2.334 118 M HA 0.216 4.698 4.480 0.003 0.000 0.266 118 M C 2.441 178.620 176.300 -0.202 0.000 1.082 118 M CA 0.531 55.884 55.300 0.088 0.000 1.141 118 M CB -0.168 32.593 32.600 0.268 0.000 1.380 118 M HN 0.142 nan 8.290 nan 0.000 0.440 119 I N 0.830 121.307 120.570 -0.156 0.000 2.151 119 I HA -0.334 3.838 4.170 0.003 0.000 0.243 119 I C 2.272 178.255 176.117 -0.224 0.000 1.080 119 I CA 1.507 62.613 61.300 -0.324 0.000 1.339 119 I CB -0.539 37.539 38.000 0.129 0.000 1.039 119 I HN 0.275 nan 8.210 nan 0.000 0.409 120 L N 0.376 121.560 121.223 -0.065 0.000 2.017 120 L HA -0.207 4.135 4.340 0.003 0.000 0.208 120 L C 2.883 179.673 176.870 -0.132 0.000 1.073 120 L CA 1.420 56.249 54.840 -0.018 0.000 0.745 120 L CB -0.766 41.337 42.059 0.073 0.000 0.894 120 L HN 0.261 nan 8.230 nan 0.000 0.432 121 A N 0.328 123.021 122.820 -0.212 0.000 1.858 121 A HA -0.131 4.191 4.320 0.003 0.000 0.216 121 A C 2.414 179.667 177.584 -0.551 0.000 1.190 121 A CA 1.801 53.510 52.037 -0.546 0.000 0.617 121 A CB -1.387 17.447 19.000 -0.277 0.000 0.827 121 A HN 0.436 nan 8.150 nan 0.000 0.443 122 G N -1.760 106.829 108.800 -0.351 0.000 2.440 122 G HA2 -0.296 3.666 3.960 0.003 0.000 0.218 122 G HA3 -0.296 3.666 3.960 0.003 0.000 0.218 122 G C 1.550 176.392 174.900 -0.098 0.000 1.154 122 G CA 1.322 46.329 45.100 -0.155 0.000 0.767 122 G HN 0.541 nan 8.290 nan 0.000 0.552 123 Y N 2.200 122.233 120.300 -0.445 0.000 2.151 123 Y HA -0.107 4.445 4.550 0.003 0.000 0.284 123 Y C 2.894 178.550 175.900 -0.407 0.000 1.166 123 Y CA 1.222 58.872 58.100 -0.750 0.000 1.163 123 Y CB -0.638 37.332 38.460 -0.817 0.000 0.974 123 Y HN 0.254 nan 8.280 nan 0.000 0.511 124 A N 0.574 123.104 122.820 -0.483 0.000 1.902 124 A HA -0.135 4.187 4.320 0.003 0.000 0.217 124 A C 2.146 179.525 177.584 -0.340 0.000 1.181 124 A CA 1.936 53.713 52.037 -0.434 0.000 0.623 124 A CB -1.305 17.502 19.000 -0.321 0.000 0.818 124 A HN 0.680 nan 8.150 nan 0.000 0.443 125 I N -5.956 114.419 120.570 -0.325 0.000 3.928 125 I HA 0.393 4.565 4.170 0.003 0.000 0.335 125 I C 0.512 176.662 176.117 0.056 0.000 1.325 125 I CA -0.095 61.115 61.300 -0.151 0.000 1.107 125 I CB 0.216 38.088 38.000 -0.213 0.000 1.014 125 I HN 0.123 nan 8.210 nan 0.000 0.400 126 R N 0.853 121.370 120.500 0.029 0.000 3.776 126 R HA -0.134 4.208 4.340 0.003 0.000 0.312 126 R C 0.103 176.536 176.300 0.222 0.000 1.181 126 R CA 0.837 57.030 56.100 0.156 0.000 0.836 126 R CB -2.584 27.787 30.300 0.120 0.000 1.324 126 R HN 0.649 nan 8.270 nan 0.000 0.501 127 A N 0.270 123.246 122.820 0.259 0.000 2.279 127 A HA 0.414 4.736 4.320 0.003 0.000 0.306 127 A C 1.487 179.280 177.584 0.347 0.000 1.300 127 A CA 0.198 52.390 52.037 0.258 0.000 0.925 127 A CB 0.435 19.593 19.000 0.262 0.000 1.152 127 A HN 0.386 nan 8.150 nan 0.000 0.544 128 T N 0.292 114.927 114.554 0.135 0.000 3.023 128 T HA 0.113 4.465 4.350 0.003 0.000 0.266 128 T C 0.438 175.112 174.700 -0.044 0.000 1.093 128 T CA 1.082 63.191 62.100 0.016 0.000 1.129 128 T CB -0.330 68.451 68.868 -0.145 0.000 0.899 128 T HN 0.310 nan 8.240 nan 0.000 0.491 129 V N 0.684 120.566 119.914 -0.054 0.000 2.604 129 V HA 0.804 4.926 4.120 0.003 0.000 0.305 129 V C 0.449 176.530 176.094 -0.021 0.000 1.043 129 V CA -0.673 61.520 62.300 -0.178 0.000 0.888 129 V CB 1.525 33.338 31.823 -0.016 0.000 0.995 129 V HN 0.530 nan 8.190 nan 0.000 0.429 130 G N 2.132 110.747 108.800 -0.308 0.000 2.571 130 G HA2 0.712 4.674 3.960 0.003 0.000 0.304 130 G HA3 0.712 4.674 3.960 0.003 0.000 0.304 130 G C -2.073 172.730 174.900 -0.161 0.000 1.314 130 G CA -0.446 44.646 45.100 -0.013 0.000 0.975 130 G HN 0.434 nan 8.290 nan 0.000 0.485 131 Y N -0.148 120.274 120.300 0.203 0.000 2.485 131 Y HA 0.624 5.177 4.550 0.004 0.000 0.345 131 Y C 0.245 176.254 175.900 0.182 0.000 0.998 131 Y CA -0.784 57.432 58.100 0.193 0.000 1.059 131 Y CB 2.743 41.309 38.460 0.177 0.000 1.234 131 Y HN 0.293 nan 8.280 nan 0.000 0.461 132 I N 3.034 123.811 120.570 0.346 0.000 2.448 132 I HA 0.124 4.296 4.170 0.003 0.000 0.281 132 I C -1.412 174.878 176.117 0.288 0.000 1.027 132 I CA -0.784 60.680 61.300 0.273 0.000 1.111 132 I CB 1.077 39.189 38.000 0.186 0.000 1.236 132 I HN 0.538 nan 8.210 nan 0.000 0.452 133 Y N 8.248 128.652 120.300 0.173 0.000 2.650 133 Y HA 0.397 4.949 4.550 0.004 0.000 0.343 133 Y C 0.063 176.021 175.900 0.097 0.000 1.078 133 Y CA -0.639 57.553 58.100 0.153 0.000 1.356 133 Y CB 0.549 39.074 38.460 0.110 0.000 1.204 133 Y HN 0.377 nan 8.280 nan 0.000 0.508 134 V N 5.319 125.298 119.914 0.108 0.000 2.973 134 V HA 0.592 4.714 4.120 0.003 0.000 0.314 134 V C -0.209 175.891 176.094 0.010 0.000 1.066 134 V CA -1.170 61.190 62.300 0.101 0.000 1.021 134 V CB 1.222 33.097 31.823 0.087 0.000 1.076 134 V HN 0.724 nan 8.190 nan 0.000 0.462 135 R N 2.484 122.954 120.500 -0.050 0.000 2.537 135 R HA 0.384 4.726 4.340 0.003 0.000 0.280 135 R C 0.796 177.037 176.300 -0.099 0.000 1.058 135 R CA 0.176 56.206 56.100 -0.116 0.000 1.057 135 R CB 0.206 30.324 30.300 -0.304 0.000 0.973 135 R HN 0.990 nan 8.270 nan 0.000 0.438 136 G N 1.667 110.414 108.800 -0.088 0.000 3.295 136 G HA2 -0.063 3.899 3.960 0.003 0.000 0.231 136 G HA3 -0.063 3.899 3.960 0.003 0.000 0.231 136 G C 0.292 175.173 174.900 -0.030 0.000 1.277 136 G CA -0.208 44.847 45.100 -0.075 0.000 1.013 136 G HN 0.722 nan 8.290 nan 0.000 0.509 137 E N -0.865 119.325 120.200 -0.015 0.000 2.391 137 E HA 0.157 4.509 4.350 0.003 0.000 0.206 137 E C -0.190 176.512 176.600 0.170 0.000 0.851 137 E CA -0.313 56.113 56.400 0.042 0.000 1.059 137 E CB 0.240 29.953 29.700 0.021 0.000 1.065 137 E HN 0.255 nan 8.360 nan 0.000 0.512 138 Y N 1.793 122.073 120.300 -0.034 0.000 2.644 138 Y HA 0.085 4.637 4.550 0.004 0.000 0.354 138 Y C 1.509 177.367 175.900 -0.069 0.000 1.166 138 Y CA -0.230 57.835 58.100 -0.058 0.000 1.591 138 Y CB -0.007 38.423 38.460 -0.050 0.000 1.346 138 Y HN -0.045 nan 8.280 nan 0.000 0.497 139 R N 2.730 123.264 120.500 0.057 0.000 2.055 139 R HA -0.050 4.292 4.340 0.003 0.000 0.226 139 R C 2.208 178.475 176.300 -0.056 0.000 1.135 139 R CA 1.657 57.752 56.100 -0.008 0.000 0.959 139 R CB -0.261 30.027 30.300 -0.021 0.000 0.854 139 R HN 0.572 nan 8.270 nan 0.000 0.431 140 R N -0.095 120.343 120.500 -0.103 0.000 2.081 140 R HA -0.003 4.339 4.340 0.003 0.000 0.235 140 R C 2.010 178.204 176.300 -0.176 0.000 1.131 140 R CA 1.580 57.584 56.100 -0.161 0.000 0.960 140 R CB -0.502 29.676 30.300 -0.203 0.000 0.856 140 R HN 0.294 nan 8.270 nan 0.000 0.436 141 A N 0.821 123.541 122.820 -0.166 0.000 1.892 141 A HA -0.178 4.144 4.320 0.003 0.000 0.218 141 A C 2.408 179.956 177.584 -0.060 0.000 1.188 141 A CA 1.937 53.898 52.037 -0.127 0.000 0.631 141 A CB -1.051 17.895 19.000 -0.089 0.000 0.822 141 A HN 0.563 nan 8.150 nan 0.000 0.447 142 A N -0.271 122.535 122.820 -0.023 0.000 1.902 142 A HA -0.182 4.140 4.320 0.003 0.000 0.217 142 A C 1.731 179.288 177.584 -0.045 0.000 1.181 142 A CA 1.921 53.947 52.037 -0.018 0.000 0.623 142 A CB -0.533 18.458 19.000 -0.014 0.000 0.818 142 A HN 0.478 nan 8.150 nan 0.000 0.443 143 D N -0.901 119.456 120.400 -0.072 0.000 2.234 143 D HA -0.038 4.604 4.640 0.003 0.000 0.205 143 D C 2.084 178.324 176.300 -0.101 0.000 0.962 143 D CA 0.581 54.534 54.000 -0.079 0.000 0.855 143 D CB -0.213 40.532 40.800 -0.090 0.000 0.951 143 D HN 0.333 nan 8.370 nan 0.000 0.500 144 R N 0.093 120.507 120.500 -0.143 0.000 2.161 144 R HA 0.132 4.474 4.340 0.003 0.000 0.213 144 R C 2.336 178.572 176.300 -0.106 0.000 1.055 144 R CA -0.031 55.964 56.100 -0.175 0.000 0.996 144 R CB -0.170 29.957 30.300 -0.288 0.000 0.901 144 R HN 0.251 nan 8.270 nan 0.000 0.456 145 L N 0.634 121.809 121.223 -0.081 0.000 2.044 145 L HA -0.161 4.181 4.340 0.003 0.000 0.205 145 L C 2.363 179.208 176.870 -0.042 0.000 1.075 145 L CA 1.410 56.214 54.840 -0.060 0.000 0.747 145 L CB -0.234 41.813 42.059 -0.020 0.000 0.903 145 L HN 0.090 nan 8.230 nan 0.000 0.435 146 E N -0.465 119.720 120.200 -0.024 0.000 2.077 146 E HA -0.255 4.097 4.350 0.003 0.000 0.193 146 E C 2.179 178.779 176.600 0.001 0.000 0.989 146 E CA 1.175 57.572 56.400 -0.005 0.000 0.800 146 E CB 0.027 29.726 29.700 -0.002 0.000 0.746 146 E HN 0.235 nan 8.360 nan 0.000 0.452 147 Q N -0.022 119.776 119.800 -0.004 0.000 1.998 147 Q HA -0.258 4.085 4.340 0.003 0.000 0.209 147 Q C 2.181 178.211 176.000 0.051 0.000 1.002 147 Q CA 2.090 57.911 55.803 0.030 0.000 0.858 147 Q CB -0.824 27.934 28.738 0.034 0.000 0.932 147 Q HN 0.393 nan 8.270 nan 0.000 0.416 148 A N 0.844 123.658 122.820 -0.009 0.000 1.883 148 A HA -0.178 4.144 4.320 0.003 0.000 0.217 148 A C 2.188 179.761 177.584 -0.019 0.000 1.186 148 A CA 1.517 53.488 52.037 -0.109 0.000 0.624 148 A CB -0.859 17.813 19.000 -0.546 0.000 0.822 148 A HN 0.443 nan 8.150 nan 0.000 0.444 149 I N -0.472 120.078 120.570 -0.034 0.000 2.236 149 I HA -0.339 3.833 4.170 0.003 0.000 0.249 149 I C 2.448 178.591 176.117 0.043 0.000 1.102 149 I CA 1.830 63.136 61.300 0.010 0.000 1.365 149 I CB -0.430 37.564 38.000 -0.011 0.000 1.051 149 I HN 0.403 nan 8.210 nan 0.000 0.420 150 K N 0.676 121.107 120.400 0.052 0.000 2.031 150 K HA -0.146 4.176 4.320 0.003 0.000 0.205 150 K C 1.973 178.628 176.600 0.093 0.000 1.049 150 K CA 1.256 57.579 56.287 0.059 0.000 0.939 150 K CB -0.145 32.386 32.500 0.052 0.000 0.717 150 K HN 0.371 nan 8.250 nan 0.000 0.438 151 E N 0.798 121.087 120.200 0.148 0.000 2.118 151 E HA -0.190 4.162 4.350 0.003 0.000 0.195 151 E C 2.028 178.747 176.600 0.198 0.000 0.992 151 E CA 1.073 57.582 56.400 0.183 0.000 0.804 151 E CB -0.125 29.729 29.700 0.257 0.000 0.741 151 E HN 0.311 nan 8.360 nan 0.000 0.458 152 A N 1.359 124.331 122.820 0.254 0.000 1.902 152 A HA -0.176 4.146 4.320 0.003 0.000 0.217 152 A C 2.099 179.748 177.584 0.108 0.000 1.181 152 A CA 1.259 53.428 52.037 0.220 0.000 0.623 152 A CB -0.333 18.810 19.000 0.239 0.000 0.818 152 A HN 0.045 nan 8.150 nan 0.000 0.443 153 R N -0.755 119.780 120.500 0.059 0.000 2.092 153 R HA -0.028 4.314 4.340 0.003 0.000 0.231 153 R C 2.465 178.753 176.300 -0.020 0.000 1.119 153 R CA 1.013 57.109 56.100 -0.007 0.000 0.970 153 R CB -0.366 29.925 30.300 -0.015 0.000 0.864 153 R HN 0.518 nan 8.270 nan 0.000 0.440 154 A N 1.578 124.407 122.820 0.015 0.000 1.842 154 A HA -0.189 4.133 4.320 0.003 0.000 0.217 154 A C 1.776 179.341 177.584 -0.031 0.000 1.206 154 A CA 1.445 53.484 52.037 0.004 0.000 0.630 154 A CB -0.443 18.578 19.000 0.037 0.000 0.839 154 A HN 0.239 nan 8.150 nan 0.000 0.447 155 R N -0.614 119.880 120.500 -0.010 0.000 2.328 155 R HA 0.137 4.479 4.340 0.003 0.000 0.200 155 R C 1.155 177.243 176.300 -0.354 0.000 0.983 155 R CA 0.812 56.858 56.100 -0.091 0.000 1.062 155 R CB -0.623 29.723 30.300 0.077 0.000 0.956 155 R HN 1.047 nan 8.270 nan 0.000 0.479 156 G N 0.602 109.219 108.800 -0.306 0.000 2.157 156 G HA2 -0.305 3.657 3.960 0.003 0.000 0.239 156 G HA3 -0.305 3.657 3.960 0.003 0.000 0.239 156 G C 0.313 174.870 174.900 -0.572 0.000 0.982 156 G CA -0.104 44.753 45.100 -0.406 0.000 0.650 156 G HN 0.372 nan 8.290 nan 0.000 0.527 157 Y N -0.123 119.999 120.300 -0.297 0.000 2.544 157 Y HA 0.531 5.083 4.550 0.003 0.000 0.286 157 Y C 1.601 177.339 175.900 -0.270 0.000 1.141 157 Y CA 0.584 58.427 58.100 -0.429 0.000 1.299 157 Y CB 0.370 38.419 38.460 -0.685 0.000 1.030 157 Y HN 0.289 nan 8.280 nan 0.000 0.543 158 L N -1.262 119.911 121.223 -0.084 0.000 2.401 158 L HA 0.649 4.991 4.340 0.003 0.000 0.266 158 L C 0.540 177.339 176.870 -0.118 0.000 0.991 158 L CA -0.284 54.525 54.840 -0.052 0.000 0.818 158 L CB 2.149 44.196 42.059 -0.020 0.000 1.321 158 L HN 0.274 nan 8.230 nan 0.000 0.413 159 G N 2.258 110.978 108.800 -0.133 0.000 2.662 159 G HA2 -0.283 3.679 3.960 0.003 0.000 0.236 159 G HA3 -0.283 3.679 3.960 0.003 0.000 0.236 159 G C 0.544 175.349 174.900 -0.158 0.000 1.212 159 G CA 0.249 45.254 45.100 -0.158 0.000 0.968 159 G HN 0.840 nan 8.290 nan 0.000 0.576 160 K N -0.171 120.147 120.400 -0.137 0.000 1.989 160 K HA -0.281 4.041 4.320 0.003 0.000 0.230 160 K C 0.816 177.344 176.600 -0.121 0.000 0.947 160 K CA 2.311 58.526 56.287 -0.120 0.000 1.009 160 K CB -0.359 32.078 32.500 -0.105 0.000 0.725 160 K HN 0.681 nan 8.250 nan 0.000 0.511 161 N N 0.229 118.856 118.700 -0.123 0.000 2.732 161 N HA 0.211 4.953 4.740 0.003 0.000 0.247 161 N C -1.480 173.966 175.510 -0.108 0.000 1.305 161 N CA -0.297 52.698 53.050 -0.091 0.000 0.762 161 N CB 0.884 39.337 38.487 -0.056 0.000 1.361 161 N HN 0.177 nan 8.380 nan 0.000 0.545 162 L N 3.363 124.514 121.223 -0.120 0.000 2.462 162 L HA 0.158 4.500 4.340 0.003 0.000 0.272 162 L C 0.702 177.482 176.870 -0.152 0.000 1.166 162 L CA 0.335 54.998 54.840 -0.296 0.000 0.880 162 L CB -0.356 41.546 42.059 -0.263 0.000 1.142 162 L HN 0.601 nan 8.230 nan 0.000 0.473 163 F N 1.851 121.786 119.950 -0.026 0.000 2.973 163 F HA -0.311 4.218 4.527 0.003 0.000 0.299 163 F C 1.566 177.354 175.800 -0.020 0.000 0.737 163 F CA 0.518 58.503 58.000 -0.024 0.000 1.151 163 F CB -1.870 37.130 39.000 -0.001 0.000 1.440 163 F HN 0.827 nan 8.300 nan 0.000 0.367 164 G N -0.967 107.885 108.800 0.087 0.000 2.268 164 G HA2 -0.300 3.662 3.960 0.003 0.000 0.240 164 G HA3 -0.300 3.662 3.960 0.003 0.000 0.240 164 G C 0.275 175.217 174.900 0.070 0.000 1.010 164 G CA 0.290 45.427 45.100 0.061 0.000 0.618 164 G HN 0.670 nan 8.290 nan 0.000 0.516 165 T N 2.141 116.762 114.554 0.111 0.000 2.907 165 T HA 0.424 4.776 4.350 0.003 0.000 0.298 165 T C 1.146 175.917 174.700 0.118 0.000 1.017 165 T CA 0.552 62.718 62.100 0.110 0.000 1.118 165 T CB 0.567 69.506 68.868 0.118 0.000 0.948 165 T HN 0.383 nan 8.240 nan 0.000 0.531 166 D N 3.884 124.353 120.400 0.116 0.000 2.488 166 D HA -0.025 4.617 4.640 0.003 0.000 0.260 166 D C -0.042 176.373 176.300 0.191 0.000 1.273 166 D CA -0.082 53.987 54.000 0.114 0.000 0.912 166 D CB -0.712 40.143 40.800 0.091 0.000 0.982 166 D HN 0.312 nan 8.370 nan 0.000 0.492 167 F N 1.009 120.985 119.950 0.043 0.000 2.480 167 F HA 0.471 5.000 4.527 0.003 0.000 0.329 167 F C -0.653 175.172 175.800 0.043 0.000 1.091 167 F CA -0.903 57.138 58.000 0.068 0.000 0.972 167 F CB 1.940 40.990 39.000 0.084 0.000 1.150 167 F HN -0.217 nan 8.300 nan 0.000 0.467 168 S N 5.683 120.984 115.700 -0.665 0.000 2.536 168 S HA 0.713 5.185 4.470 0.003 0.000 0.287 168 S C -1.741 172.452 174.600 -0.677 0.000 1.101 168 S CA -0.579 57.323 58.200 -0.496 0.000 0.950 168 S CB 1.907 64.938 63.200 -0.281 0.000 1.056 168 S HN 0.585 nan 8.310 nan 0.000 0.481 169 F N 1.955 121.594 119.950 -0.519 0.000 2.605 169 F HA 0.549 5.078 4.527 0.003 0.000 0.320 169 F C -1.827 173.848 175.800 -0.208 0.000 1.159 169 F CA -0.433 57.346 58.000 -0.367 0.000 0.999 169 F CB 1.456 40.344 39.000 -0.186 0.000 1.258 169 F HN 0.550 nan 8.300 nan 0.000 0.464 170 D N 4.548 124.399 120.400 -0.915 0.000 2.575 170 D HA 0.565 5.207 4.640 0.003 0.000 0.236 170 D C -1.726 173.958 176.300 -1.026 0.000 1.075 170 D CA -0.224 53.307 54.000 -0.782 0.000 0.860 170 D CB 2.438 42.920 40.800 -0.530 0.000 1.475 170 D HN 0.438 nan 8.370 nan 0.000 0.474 171 L N 2.976 123.745 121.223 -0.757 0.000 2.331 171 L HA 0.454 4.796 4.340 0.003 0.000 0.275 171 L C -0.548 175.934 176.870 -0.647 0.000 1.022 171 L CA -0.488 53.997 54.840 -0.593 0.000 0.812 171 L CB 1.522 43.442 42.059 -0.232 0.000 1.257 171 L HN 0.407 nan 8.230 nan 0.000 0.435 172 H N 1.894 120.832 119.070 -0.220 0.000 2.689 172 H HA 0.491 5.049 4.556 0.003 0.000 0.346 172 H C -0.917 174.451 175.328 0.067 0.000 1.037 172 H CA -0.598 55.386 56.048 -0.106 0.000 1.234 172 H CB 1.956 31.587 29.762 -0.218 0.000 1.572 172 H HN 0.210 nan 8.280 nan 0.000 0.524 173 V N 2.783 122.821 119.914 0.206 0.000 2.686 173 V HA 0.114 4.236 4.120 0.003 0.000 0.295 173 V C -0.002 176.227 176.094 0.226 0.000 1.057 173 V CA -0.326 62.082 62.300 0.179 0.000 1.012 173 V CB 1.099 32.974 31.823 0.086 0.000 1.006 173 V HN 0.781 nan 8.190 nan 0.000 0.477 174 H N 3.709 122.808 119.070 0.050 0.000 3.177 174 H HA 0.478 5.036 4.556 0.003 0.000 0.314 174 H C -0.070 175.089 175.328 -0.283 0.000 1.059 174 H CA -0.545 55.461 56.048 -0.069 0.000 1.515 174 H CB 0.541 30.284 29.762 -0.032 0.000 1.672 174 H HN 0.634 nan 8.280 nan 0.000 0.514 175 R N 2.534 122.739 120.500 -0.492 0.000 2.679 175 R HA 0.393 4.735 4.340 0.003 0.000 0.269 175 R C 0.642 176.546 176.300 -0.660 0.000 1.076 175 R CA 0.107 55.937 56.100 -0.451 0.000 1.160 175 R CB 0.813 30.959 30.300 -0.257 0.000 1.054 175 R HN 0.646 nan 8.270 nan 0.000 0.507 176 G N -0.663 107.863 108.800 -0.456 0.000 2.606 176 G HA2 0.466 4.428 3.960 0.003 0.000 0.262 176 G HA3 0.466 4.428 3.960 0.003 0.000 0.262 176 G C -0.365 174.451 174.900 -0.140 0.000 1.394 176 G CA -0.058 44.860 45.100 -0.302 0.000 1.044 176 G HN 0.585 nan 8.290 nan 0.000 0.553 177 A N -2.125 120.677 122.820 -0.029 0.000 2.665 177 A HA 0.600 4.922 4.320 0.003 0.000 0.268 177 A C 0.759 178.349 177.584 0.010 0.000 1.044 177 A CA 1.052 53.076 52.037 -0.021 0.000 0.993 177 A CB -0.077 18.911 19.000 -0.019 0.000 1.229 177 A HN 2.442 nan 8.150 nan 0.000 0.576 178 G N -0.464 108.354 108.800 0.030 0.000 2.970 178 G HA2 0.459 4.421 3.960 0.003 0.000 0.249 178 G HA3 0.459 4.421 3.960 0.003 0.000 0.249 178 G C -0.212 174.723 174.900 0.058 0.000 1.113 178 G CA -0.040 45.087 45.100 0.044 0.000 1.119 178 G HN 2.002 nan 8.290 nan 0.000 0.552 179 A N 0.790 123.654 122.820 0.074 0.000 2.509 179 A HA 0.662 4.984 4.320 0.003 0.000 0.282 179 A C 0.193 177.835 177.584 0.097 0.000 1.054 179 A CA 0.427 52.502 52.037 0.063 0.000 0.820 179 A CB 0.513 19.529 19.000 0.027 0.000 1.333 179 A HN 1.535 nan 8.150 nan 0.000 0.409 180 Y N 3.524 123.822 120.300 -0.003 0.000 2.151 180 Y HA -0.247 4.305 4.550 0.003 0.000 0.284 180 Y C 1.653 177.569 175.900 0.025 0.000 1.166 180 Y CA 2.797 60.919 58.100 0.036 0.000 1.163 180 Y CB -0.035 38.458 38.460 0.055 0.000 0.974 180 Y HN 0.723 nan 8.280 nan 0.000 0.511 181 I N -0.107 120.432 120.570 -0.052 0.000 2.530 181 I HA -0.280 3.892 4.170 0.003 0.000 0.257 181 I C 1.881 177.881 176.117 -0.196 0.000 1.179 181 I CA 1.272 62.478 61.300 -0.156 0.000 1.440 181 I CB -0.966 37.008 38.000 -0.043 0.000 1.087 181 I HN 0.358 nan 8.210 nan 0.000 0.440 182 C N 1.509 120.714 119.300 -0.158 0.000 2.485 182 C HA 0.094 4.556 4.460 0.003 0.000 0.283 182 C C 2.578 177.371 174.990 -0.327 0.000 1.478 182 C CA 0.654 59.532 59.018 -0.233 0.000 1.741 182 C CB -2.387 25.262 27.740 -0.152 0.000 1.675 182 C HN 0.748 nan 8.230 nan 0.000 0.573 183 G N -0.704 107.922 108.800 -0.289 0.000 2.539 183 G HA2 -0.042 3.920 3.960 0.003 0.000 0.215 183 G HA3 -0.042 3.920 3.960 0.003 0.000 0.215 183 G C 0.709 175.475 174.900 -0.225 0.000 1.141 183 G CA 0.082 45.028 45.100 -0.255 0.000 0.806 183 G HN 0.489 nan 8.290 nan 0.000 0.533 184 E N 1.326 121.383 120.200 -0.237 0.000 2.417 184 E HA -0.009 4.343 4.350 0.003 0.000 0.261 184 E C 1.549 178.058 176.600 -0.152 0.000 1.000 184 E CA 0.005 56.306 56.400 -0.165 0.000 0.919 184 E CB 0.802 30.417 29.700 -0.142 0.000 0.955 184 E HN 0.687 nan 8.360 nan 0.000 0.455 185 E N 2.485 122.620 120.200 -0.108 0.000 2.171 185 E HA -0.231 4.121 4.350 0.003 0.000 0.197 185 E C 1.345 177.874 176.600 -0.119 0.000 0.997 185 E CA 1.712 58.053 56.400 -0.098 0.000 0.810 185 E CB -0.047 29.624 29.700 -0.047 0.000 0.738 185 E HN 0.348 nan 8.360 nan 0.000 0.467 186 T N -1.066 113.421 114.554 -0.111 0.000 3.040 186 T HA 0.285 4.637 4.350 0.003 0.000 0.252 186 T C 1.700 176.326 174.700 -0.123 0.000 1.064 186 T CA 0.586 62.620 62.100 -0.109 0.000 1.110 186 T CB -0.024 68.792 68.868 -0.087 0.000 0.921 186 T HN 0.346 nan 8.240 nan 0.000 0.480 187 A N 0.935 123.681 122.820 -0.124 0.000 2.014 187 A HA 0.196 4.518 4.320 0.003 0.000 0.218 187 A C 2.144 179.608 177.584 -0.200 0.000 1.163 187 A CA 0.797 52.756 52.037 -0.130 0.000 0.652 187 A CB -0.611 18.324 19.000 -0.110 0.000 0.808 187 A HN 0.552 nan 8.150 nan 0.000 0.449 188 L N -0.997 120.062 121.223 -0.273 0.000 2.056 188 L HA -0.157 4.185 4.340 0.003 0.000 0.207 188 L C 2.583 179.244 176.870 -0.349 0.000 1.078 188 L CA 1.591 56.166 54.840 -0.441 0.000 0.749 188 L CB -0.231 41.542 42.059 -0.477 0.000 0.901 188 L HN 0.402 nan 8.230 nan 0.000 0.433 189 M N -0.417 119.014 119.600 -0.282 0.000 2.117 189 M HA -0.218 4.264 4.480 0.003 0.000 0.262 189 M C 1.946 178.047 176.300 -0.331 0.000 1.065 189 M CA 1.565 56.670 55.300 -0.326 0.000 1.114 189 M CB -0.591 31.835 32.600 -0.290 0.000 1.361 189 M HN 0.347 nan 8.290 nan 0.000 0.408 190 N N 0.081 118.641 118.700 -0.234 0.000 2.058 190 N HA -0.138 4.604 4.740 0.003 0.000 0.191 190 N C 1.816 177.241 175.510 -0.141 0.000 1.037 190 N CA 1.587 54.527 53.050 -0.183 0.000 0.848 190 N CB -0.606 37.807 38.487 -0.123 0.000 1.021 190 N HN 0.226 nan 8.380 nan 0.000 0.422 191 S N 1.085 116.725 115.700 -0.100 0.000 2.368 191 S HA -0.152 4.320 4.470 0.003 0.000 0.226 191 S C 2.010 176.658 174.600 0.079 0.000 1.044 191 S CA 1.300 59.516 58.200 0.026 0.000 1.062 191 S CB -0.532 62.718 63.200 0.084 0.000 0.931 191 S HN 0.377 nan 8.310 nan 0.000 0.440 192 L N 1.228 122.440 121.223 -0.019 0.000 2.012 192 L HA -0.052 4.290 4.340 0.003 0.000 0.210 192 L C 2.343 178.992 176.870 -0.369 0.000 1.073 192 L CA 2.198 56.846 54.840 -0.319 0.000 0.748 192 L CB -0.515 41.277 42.059 -0.445 0.000 0.891 192 L HN 0.390 nan 8.230 nan 0.000 0.431 193 E N -0.323 119.639 120.200 -0.395 0.000 2.510 193 E HA -0.087 4.265 4.350 0.003 0.000 0.202 193 E C 1.148 177.720 176.600 -0.047 0.000 1.072 193 E CA 0.594 56.804 56.400 -0.317 0.000 0.883 193 E CB -0.295 29.129 29.700 -0.460 0.000 0.818 193 E HN 0.739 nan 8.360 nan 0.000 0.548 194 G N -0.128 108.657 108.800 -0.024 0.000 2.143 194 G HA2 -0.277 3.685 3.960 0.003 0.000 0.249 194 G HA3 -0.277 3.685 3.960 0.003 0.000 0.249 194 G C 0.120 175.030 174.900 0.016 0.000 0.981 194 G CA 0.446 45.567 45.100 0.036 0.000 0.665 194 G HN 0.209 nan 8.290 nan 0.000 0.528 195 L N -0.898 120.316 121.223 -0.015 0.000 2.376 195 L HA 0.655 4.997 4.340 0.003 0.000 0.267 195 L C 1.222 178.081 176.870 -0.018 0.000 1.035 195 L CA -1.396 53.431 54.840 -0.021 0.000 0.800 195 L CB 0.589 42.621 42.059 -0.044 0.000 1.290 195 L HN 0.005 nan 8.230 nan 0.000 0.462 196 R N 0.690 121.175 120.500 -0.025 0.000 2.401 196 R HA 0.262 4.604 4.340 0.003 0.000 0.299 196 R C -0.073 176.203 176.300 -0.039 0.000 1.064 196 R CA -0.335 55.749 56.100 -0.027 0.000 1.000 196 R CB 0.601 30.880 30.300 -0.034 0.000 0.973 196 R HN 0.680 nan 8.270 nan 0.000 0.438 197 A N 4.632 127.432 122.820 -0.033 0.000 3.030 197 A HA 0.034 4.356 4.320 0.003 0.000 0.273 197 A C -0.363 177.188 177.584 -0.055 0.000 1.841 197 A CA -0.216 51.791 52.037 -0.051 0.000 1.479 197 A CB -0.845 18.129 19.000 -0.043 0.000 1.048 197 A HN 0.806 nan 8.150 nan 0.000 0.612 198 N N 2.097 120.764 118.700 -0.055 0.000 2.492 198 N HA 0.462 5.204 4.740 0.003 0.000 0.289 198 N C -2.779 172.724 175.510 -0.013 0.000 1.133 198 N CA -1.616 51.408 53.050 -0.043 0.000 0.961 198 N CB 1.360 39.802 38.487 -0.074 0.000 1.186 198 N HN 0.296 nan 8.380 nan 0.000 0.493 199 P HA 0.132 nan 4.420 nan 0.000 0.274 199 P C -0.770 176.671 177.300 0.237 0.000 1.231 199 P CA -0.008 63.154 63.100 0.103 0.000 0.790 199 P CB 1.062 32.838 31.700 0.126 0.000 0.951 200 R N 0.713 121.289 120.500 0.125 0.000 2.541 200 R HA 0.483 4.826 4.340 0.003 0.000 0.263 200 R C -0.036 176.363 176.300 0.164 0.000 1.112 200 R CA -1.092 55.086 56.100 0.130 0.000 1.170 200 R CB 0.003 30.299 30.300 -0.008 0.000 1.167 200 R HN 0.340 nan 8.270 nan 0.000 0.582 201 L N 1.699 123.015 121.223 0.155 0.000 2.315 201 L HA 0.099 4.441 4.340 0.003 0.000 0.283 201 L C 0.773 177.538 176.870 -0.175 0.000 1.089 201 L CA 0.660 55.528 54.840 0.047 0.000 0.833 201 L CB 0.604 42.717 42.059 0.090 0.000 1.170 201 L HN 0.518 nan 8.230 nan 0.000 0.442 202 K N 4.305 124.506 120.400 -0.332 0.000 2.243 202 K HA 0.082 4.404 4.320 0.003 0.000 0.201 202 K C -0.871 175.222 176.600 -0.845 0.000 1.051 202 K CA 0.447 56.405 56.287 -0.548 0.000 0.970 202 K CB -0.411 31.759 32.500 -0.550 0.000 0.755 202 K HN 0.513 nan 8.250 nan 0.000 0.465 203 P HA -0.182 nan 4.420 nan 0.000 0.222 203 P C -2.040 174.996 177.300 -0.441 0.000 1.155 203 P CA 1.349 64.176 63.100 -0.456 0.000 0.890 203 P CB -0.859 30.713 31.700 -0.212 0.000 0.790 204 P HA 0.171 nan 4.420 nan 0.000 0.288 204 P C -0.483 176.658 177.300 -0.265 0.000 1.363 204 P CA -0.204 62.767 63.100 -0.214 0.000 0.837 204 P CB -0.097 31.537 31.700 -0.110 0.000 0.981 205 F N 5.429 125.331 119.950 -0.080 0.000 2.418 205 F HA 0.209 4.738 4.527 0.004 0.000 0.341 205 F C -0.705 175.049 175.800 -0.077 0.000 1.120 205 F CA -1.755 56.182 58.000 -0.104 0.000 1.232 205 F CB 0.160 39.066 39.000 -0.157 0.000 1.175 205 F HN 0.335 nan 8.300 nan 0.000 0.569 206 P HA -0.223 nan 4.420 nan 0.000 0.218 206 P C 1.135 178.481 177.300 0.075 0.000 1.148 206 P CA 1.911 65.054 63.100 0.072 0.000 0.822 206 P CB -0.120 31.612 31.700 0.054 0.000 0.784 207 A N -0.190 122.678 122.820 0.080 0.000 1.972 207 A HA -0.204 4.118 4.320 0.003 0.000 0.219 207 A C 2.066 179.673 177.584 0.037 0.000 1.169 207 A CA 1.699 53.769 52.037 0.055 0.000 0.635 207 A CB -0.976 18.060 19.000 0.060 0.000 0.810 207 A HN 0.234 nan 8.150 nan 0.000 0.446 208 Q N -1.779 118.059 119.800 0.064 0.000 2.378 208 Q HA 0.317 4.659 4.340 0.003 0.000 0.216 208 Q C 0.056 176.094 176.000 0.064 0.000 0.892 208 Q CA 0.630 56.469 55.803 0.060 0.000 0.931 208 Q CB 0.890 29.671 28.738 0.071 0.000 1.086 208 Q HN 0.324 nan 8.270 nan 0.000 0.528 209 S N -0.439 115.298 115.700 0.061 0.000 2.382 209 S HA 0.592 5.064 4.470 0.003 0.000 0.228 209 S C -0.529 174.088 174.600 0.029 0.000 0.996 209 S CA -0.360 57.872 58.200 0.053 0.000 1.094 209 S CB 0.239 63.461 63.200 0.036 0.000 1.209 209 S HN 0.347 nan 8.310 nan 0.000 0.420 210 G N 2.280 111.104 108.800 0.040 0.000 3.387 210 G HA2 0.496 4.458 3.960 0.003 0.000 0.194 210 G HA3 0.496 4.458 3.960 0.003 0.000 0.194 210 G C -0.598 174.249 174.900 -0.088 0.000 1.417 210 G CA -0.514 44.575 45.100 -0.018 0.000 0.777 210 G HN 0.533 nan 8.290 nan 0.000 0.721 211 L N 1.689 122.815 121.223 -0.162 0.000 2.660 211 L HA 0.167 4.509 4.340 0.003 0.000 0.272 211 L C -0.008 176.738 176.870 -0.208 0.000 1.194 211 L CA -0.130 54.425 54.840 -0.475 0.000 0.945 211 L CB -1.232 40.401 42.059 -0.711 0.000 1.212 211 L HN 0.539 nan 8.230 nan 0.000 0.490 212 W N 5.238 126.467 121.300 -0.117 0.000 5.563 212 W HA -0.214 4.449 4.660 0.004 0.000 0.396 212 W C 1.346 177.887 176.519 0.036 0.000 1.519 212 W CA 0.791 58.110 57.345 -0.044 0.000 0.953 212 W CB -2.102 27.330 29.460 -0.047 0.000 2.691 212 W HN 0.988 nan 8.180 nan 0.000 1.444 213 G N -0.942 107.948 108.800 0.150 0.000 2.257 213 G HA2 -0.372 3.590 3.960 0.003 0.000 0.267 213 G HA3 -0.372 3.590 3.960 0.003 0.000 0.267 213 G C 0.719 175.716 174.900 0.161 0.000 0.984 213 G CA 1.112 46.292 45.100 0.133 0.000 0.626 213 G HN 0.135 nan 8.290 nan 0.000 0.540 214 K N 0.908 121.454 120.400 0.243 0.000 2.118 214 K HA 0.500 4.822 4.320 0.003 0.000 0.264 214 K C -2.578 174.176 176.600 0.256 0.000 1.000 214 K CA -2.663 53.810 56.287 0.311 0.000 0.929 214 K CB 0.636 33.458 32.500 0.537 0.000 1.021 214 K HN -0.016 nan 8.250 nan 0.000 0.463 215 P HA 0.013 nan 4.420 nan 0.000 0.263 215 P C -0.442 176.923 177.300 0.107 0.000 1.247 215 P CA 0.207 63.340 63.100 0.054 0.000 0.876 215 P CB 0.006 31.578 31.700 -0.213 0.000 0.928 216 T N 0.192 114.826 114.554 0.133 0.000 2.924 216 T HA 0.661 5.013 4.350 0.003 0.000 0.291 216 T C -0.537 174.235 174.700 0.119 0.000 1.045 216 T CA -0.636 61.572 62.100 0.180 0.000 1.015 216 T CB 1.540 70.530 68.868 0.204 0.000 1.103 216 T HN 0.035 nan 8.240 nan 0.000 0.496 217 T N 1.868 116.507 114.554 0.142 0.000 2.881 217 T HA 0.646 4.998 4.350 0.003 0.000 0.290 217 T C -0.885 173.913 174.700 0.164 0.000 1.000 217 T CA -0.622 61.565 62.100 0.145 0.000 0.978 217 T CB 0.465 69.409 68.868 0.127 0.000 0.997 217 T HN 0.637 nan 8.240 nan 0.000 0.443 218 I N 3.769 124.434 120.570 0.158 0.000 2.509 218 I HA 0.542 4.714 4.170 0.003 0.000 0.293 218 I C -0.101 176.125 176.117 0.183 0.000 1.020 218 I CA -0.801 60.586 61.300 0.146 0.000 1.088 218 I CB 2.207 40.253 38.000 0.077 0.000 1.267 218 I HN 0.540 nan 8.210 nan 0.000 0.430 219 N N 2.848 121.667 118.700 0.198 0.000 2.525 219 N HA 0.277 5.019 4.740 0.003 0.000 0.270 219 N C -1.178 174.437 175.510 0.175 0.000 1.321 219 N CA -0.908 52.269 53.050 0.212 0.000 0.797 219 N CB 1.741 40.410 38.487 0.304 0.000 1.529 219 N HN 0.583 nan 8.380 nan 0.000 0.491 220 N N 0.295 119.092 118.700 0.161 0.000 2.483 220 N HA 0.110 4.852 4.740 0.003 0.000 0.269 220 N C 0.935 176.541 175.510 0.160 0.000 1.209 220 N CA -0.197 52.940 53.050 0.144 0.000 0.969 220 N CB 1.172 39.736 38.487 0.128 0.000 1.173 220 N HN 0.216 nan 8.380 nan 0.000 0.475 221 V N 2.478 122.486 119.914 0.156 0.000 2.252 221 V HA -0.237 3.885 4.120 0.003 0.000 0.249 221 V C 2.417 178.606 176.094 0.158 0.000 1.056 221 V CA 1.915 64.311 62.300 0.160 0.000 1.022 221 V CB -0.702 31.218 31.823 0.161 0.000 0.641 221 V HN 0.771 nan 8.190 nan 0.000 0.445 222 E N -0.364 119.926 120.200 0.150 0.000 2.077 222 E HA -0.216 4.136 4.350 0.003 0.000 0.193 222 E C 2.246 178.931 176.600 0.142 0.000 0.989 222 E CA 1.844 58.330 56.400 0.144 0.000 0.800 222 E CB -0.132 29.637 29.700 0.114 0.000 0.746 222 E HN 0.681 nan 8.360 nan 0.000 0.452 223 T N 1.559 116.196 114.554 0.139 0.000 2.699 223 T HA -0.184 4.168 4.350 0.003 0.000 0.268 223 T C 1.926 176.714 174.700 0.147 0.000 1.036 223 T CA 1.220 63.399 62.100 0.132 0.000 1.147 223 T CB -0.167 68.787 68.868 0.143 0.000 0.862 223 T HN 0.152 nan 8.240 nan 0.000 0.446 224 L N 0.384 121.716 121.223 0.181 0.000 2.068 224 L HA 0.088 4.430 4.340 0.003 0.000 0.204 224 L C 3.081 180.053 176.870 0.170 0.000 1.076 224 L CA 0.880 55.844 54.840 0.207 0.000 0.753 224 L CB -0.666 41.522 42.059 0.215 0.000 0.910 224 L HN 0.229 nan 8.230 nan 0.000 0.439 225 A N -0.594 122.320 122.820 0.156 0.000 1.986 225 A HA -0.228 4.094 4.320 0.003 0.000 0.220 225 A C 2.402 180.074 177.584 0.146 0.000 1.171 225 A CA 2.239 54.363 52.037 0.146 0.000 0.640 225 A CB -0.590 18.503 19.000 0.154 0.000 0.811 225 A HN 0.388 nan 8.150 nan 0.000 0.451 226 S N -0.866 114.921 115.700 0.145 0.000 2.522 226 S HA 0.004 4.476 4.470 0.003 0.000 0.227 226 S C 1.499 176.134 174.600 0.058 0.000 0.986 226 S CA 0.820 59.102 58.200 0.136 0.000 0.929 226 S CB -0.068 63.216 63.200 0.140 0.000 0.769 226 S HN 0.345 nan 8.310 nan 0.000 0.529 227 V N 1.205 121.168 119.914 0.082 0.000 3.141 227 V HA -0.047 4.075 4.120 0.003 0.000 0.265 227 V C 1.957 178.097 176.094 0.076 0.000 1.126 227 V CA 0.905 63.253 62.300 0.079 0.000 1.141 227 V CB -0.422 31.544 31.823 0.238 0.000 0.743 227 V HN 0.346 nan 8.190 nan 0.000 0.492 228 V N 0.827 120.791 119.914 0.084 0.000 2.283 228 V HA -0.034 4.089 4.120 0.003 0.000 0.239 228 V C 0.207 176.315 176.094 0.023 0.000 1.035 228 V CA 1.735 64.073 62.300 0.064 0.000 1.018 228 V CB -1.793 30.079 31.823 0.082 0.000 0.658 228 V HN 0.469 nan 8.190 nan 0.000 0.459 229 P HA -0.201 nan 4.420 nan 0.000 0.215 229 P C 1.891 179.174 177.300 -0.029 0.000 1.157 229 P CA 1.790 64.859 63.100 -0.051 0.000 0.874 229 P CB -0.084 31.653 31.700 0.063 0.000 0.790 230 I N -1.100 119.521 120.570 0.086 0.000 2.113 230 I HA -0.296 3.877 4.170 0.003 0.000 0.242 230 I C 2.487 178.619 176.117 0.025 0.000 1.057 230 I CA 1.768 63.100 61.300 0.052 0.000 1.314 230 I CB -0.562 37.334 38.000 -0.173 0.000 1.022 230 I HN -0.064 nan 8.210 nan 0.000 0.408 231 M N -0.651 118.953 119.600 0.007 0.000 2.447 231 M HA -0.096 4.386 4.480 0.003 0.000 0.264 231 M C 2.061 178.350 176.300 -0.019 0.000 1.095 231 M CA 1.171 56.478 55.300 0.012 0.000 1.125 231 M CB -0.980 31.642 32.600 0.037 0.000 1.389 231 M HN 0.311 nan 8.290 nan 0.000 0.459 232 E N 1.754 121.922 120.200 -0.054 0.000 2.016 232 E HA -0.119 4.233 4.350 0.003 0.000 0.190 232 E C 0.645 177.166 176.600 -0.131 0.000 0.985 232 E CA 0.782 57.121 56.400 -0.101 0.000 0.802 232 E CB 0.285 29.901 29.700 -0.140 0.000 0.762 232 E HN 0.471 nan 8.360 nan 0.000 0.448 233 R N 0.213 120.596 120.500 -0.194 0.000 2.989 233 R HA 0.436 4.778 4.340 0.003 0.000 0.340 233 R C -0.047 176.251 176.300 -0.004 0.000 1.205 233 R CA 0.034 56.013 56.100 -0.202 0.000 1.235 233 R CB 0.734 30.731 30.300 -0.505 0.000 1.394 233 R HN 0.218 nan 8.270 nan 0.000 0.598 234 G N 0.470 109.306 108.800 0.059 0.000 2.801 234 G HA2 -0.243 3.719 3.960 0.003 0.000 0.686 234 G HA3 -0.243 3.719 3.960 0.003 0.000 0.686 234 G C 0.730 175.778 174.900 0.246 0.000 1.507 234 G CA -0.347 44.834 45.100 0.135 0.000 0.980 234 G HN 0.443 nan 8.290 nan 0.000 0.589 235 A N 0.511 123.441 122.820 0.182 0.000 1.930 235 A HA 0.007 4.329 4.320 0.003 0.000 0.217 235 A C 2.102 179.841 177.584 0.259 0.000 1.175 235 A CA 2.250 54.415 52.037 0.213 0.000 0.627 235 A CB -0.329 18.738 19.000 0.112 0.000 0.815 235 A HN 0.810 nan 8.150 nan 0.000 0.443 236 D N -1.243 119.274 120.400 0.196 0.000 2.133 236 D HA -0.220 4.422 4.640 0.003 0.000 0.195 236 D C 1.608 178.021 176.300 0.189 0.000 0.997 236 D CA 1.638 55.731 54.000 0.155 0.000 0.840 236 D CB -0.354 40.521 40.800 0.125 0.000 0.947 236 D HN 0.793 nan 8.370 nan 0.000 0.452 237 W N 1.009 122.362 121.300 0.088 0.000 2.355 237 W HA -0.242 4.420 4.660 0.004 0.000 0.309 237 W C 2.162 178.751 176.519 0.117 0.000 1.206 237 W CA 1.124 58.522 57.345 0.088 0.000 1.284 237 W CB -0.724 28.789 29.460 0.088 0.000 1.145 237 W HN -0.102 nan 8.180 nan 0.000 0.502 238 F N 1.380 121.395 119.950 0.107 0.000 2.075 238 F HA -0.127 4.402 4.527 0.003 0.000 0.297 238 F C 2.380 178.055 175.800 -0.208 0.000 1.113 238 F CA 2.864 60.784 58.000 -0.134 0.000 1.218 238 F CB -1.059 38.023 39.000 0.136 0.000 0.984 238 F HN -0.074 nan 8.300 nan 0.000 0.472 239 A N -0.568 122.250 122.820 -0.003 0.000 2.070 239 A HA -0.255 4.067 4.320 0.003 0.000 0.220 239 A C 2.012 179.480 177.584 -0.194 0.000 1.159 239 A CA 1.428 53.409 52.037 -0.093 0.000 0.656 239 A CB -0.997 18.018 19.000 0.025 0.000 0.800 239 A HN 0.621 nan 8.150 nan 0.000 0.453 240 Q N -1.184 118.483 119.800 -0.222 0.000 2.344 240 Q HA 0.268 4.610 4.340 0.003 0.000 0.212 240 Q C -0.244 175.591 176.000 -0.274 0.000 0.943 240 Q CA 0.004 55.684 55.803 -0.205 0.000 0.955 240 Q CB -0.242 28.396 28.738 -0.167 0.000 1.000 240 Q HN 0.653 nan 8.270 nan 0.000 0.488 241 M N -0.599 118.787 119.600 -0.356 0.000 2.327 241 M HA 0.477 4.959 4.480 0.003 0.000 0.298 241 M C -0.289 175.817 176.300 -0.324 0.000 1.065 241 M CA -0.013 55.071 55.300 -0.361 0.000 0.916 241 M CB 2.235 34.537 32.600 -0.495 0.000 1.630 241 M HN 0.262 nan 8.290 nan 0.000 0.442 242 G N 1.666 110.315 108.800 -0.253 0.000 2.698 242 G HA2 -0.160 3.802 3.960 0.003 0.000 0.225 242 G HA3 -0.160 3.802 3.960 0.003 0.000 0.225 242 G C -0.470 174.338 174.900 -0.153 0.000 1.345 242 G CA -0.525 44.444 45.100 -0.218 0.000 0.871 242 G HN 0.732 nan 8.290 nan 0.000 0.540 243 T N -0.522 113.959 114.554 -0.121 0.000 2.773 243 T HA 0.379 4.731 4.350 0.003 0.000 0.337 243 T C 1.543 176.220 174.700 -0.038 0.000 1.086 243 T CA 0.578 62.652 62.100 -0.043 0.000 0.998 243 T CB 0.754 69.647 68.868 0.042 0.000 1.281 243 T HN 0.721 nan 8.240 nan 0.000 0.525 244 E N -0.584 119.619 120.200 0.004 0.000 2.385 244 E HA -0.018 4.334 4.350 0.003 0.000 0.194 244 E C 1.491 178.087 176.600 -0.007 0.000 1.013 244 E CA 0.490 56.886 56.400 -0.007 0.000 0.866 244 E CB 0.167 29.868 29.700 0.003 0.000 0.832 244 E HN 0.499 nan 8.360 nan 0.000 0.500 245 Q N -0.791 119.013 119.800 0.006 0.000 2.211 245 Q HA 0.189 4.531 4.340 0.003 0.000 0.242 245 Q C -0.224 175.778 176.000 0.004 0.000 0.825 245 Q CA -0.034 55.777 55.803 0.014 0.000 0.951 245 Q CB 1.498 30.258 28.738 0.037 0.000 1.130 245 Q HN -0.075 nan 8.270 nan 0.000 0.496 246 S N 1.773 117.440 115.700 -0.054 0.000 2.468 246 S HA 0.255 4.727 4.470 0.003 0.000 0.190 246 S C -0.326 174.140 174.600 -0.222 0.000 1.445 246 S CA -0.440 57.643 58.200 -0.196 0.000 1.084 246 S CB 0.268 63.301 63.200 -0.277 0.000 1.175 246 S HN 0.055 nan 8.310 nan 0.000 0.484 247 K N 1.372 121.667 120.400 -0.175 0.000 2.138 247 K HA 0.608 4.930 4.320 0.003 0.000 0.251 247 K C 1.121 177.410 176.600 -0.518 0.000 1.015 247 K CA 0.178 56.303 56.287 -0.270 0.000 0.917 247 K CB 0.283 32.698 32.500 -0.141 0.000 1.021 247 K HN 0.658 nan 8.250 nan 0.000 0.485 248 G N 0.433 108.664 108.800 -0.948 0.000 2.693 248 G HA2 -0.209 3.753 3.960 0.003 0.000 0.226 248 G HA3 -0.209 3.753 3.960 0.003 0.000 0.226 248 G C -0.181 174.349 174.900 -0.616 0.000 1.354 248 G CA 0.034 44.283 45.100 -1.418 0.000 0.873 248 G HN 0.613 nan 8.290 nan 0.000 0.562 249 M N -0.806 118.576 119.600 -0.365 0.000 2.706 249 M HA 0.990 5.472 4.480 0.003 0.000 0.304 249 M C -0.451 175.795 176.300 -0.090 0.000 1.217 249 M CA -0.779 54.449 55.300 -0.120 0.000 0.922 249 M CB 1.837 34.514 32.600 0.130 0.000 1.637 249 M HN 1.011 nan 8.290 nan 0.000 0.492 250 K N 1.162 121.484 120.400 -0.131 0.000 2.527 250 K HA 0.609 4.931 4.320 0.003 0.000 0.260 250 K C -2.181 174.205 176.600 -0.357 0.000 0.937 250 K CA -0.474 55.617 56.287 -0.327 0.000 0.826 250 K CB 1.577 33.668 32.500 -0.681 0.000 1.359 250 K HN 0.689 nan 8.250 nan 0.000 0.434 251 L N 4.910 125.924 121.223 -0.348 0.000 2.302 251 L HA 0.373 4.715 4.340 0.003 0.000 0.285 251 L C -0.960 175.682 176.870 -0.379 0.000 1.090 251 L CA 0.054 54.702 54.840 -0.321 0.000 0.866 251 L CB -0.505 41.407 42.059 -0.245 0.000 1.244 251 L HN 0.494 nan 8.230 nan 0.000 0.435 252 Y N 2.744 122.915 120.300 -0.214 0.000 2.323 252 Y HA 0.576 5.128 4.550 0.003 0.000 0.331 252 Y C 0.500 176.275 175.900 -0.209 0.000 1.092 252 Y CA -0.615 57.372 58.100 -0.187 0.000 1.150 252 Y CB 1.226 39.587 38.460 -0.166 0.000 1.200 252 Y HN 0.516 nan 8.280 nan 0.000 0.472 253 Q N 3.841 123.585 119.800 -0.092 0.000 2.397 253 Q HA 0.659 5.001 4.340 0.003 0.000 0.275 253 Q C -1.748 174.224 176.000 -0.046 0.000 1.090 253 Q CA -0.931 54.740 55.803 -0.220 0.000 0.809 253 Q CB 3.318 31.547 28.738 -0.847 0.000 1.362 253 Q HN 0.888 nan 8.270 nan 0.000 0.431 254 I N 1.183 121.832 120.570 0.131 0.000 2.656 254 I HA 0.554 4.726 4.170 0.003 0.000 0.292 254 I C -1.421 174.859 176.117 0.273 0.000 1.144 254 I CA -0.352 61.062 61.300 0.190 0.000 1.038 254 I CB 2.213 40.319 38.000 0.177 0.000 1.244 254 I HN 0.956 nan 8.210 nan 0.000 0.420 255 S N 4.534 120.363 115.700 0.216 0.000 2.588 255 S HA 1.046 5.518 4.470 0.003 0.000 0.275 255 S C -0.316 174.344 174.600 0.100 0.000 1.130 255 S CA -0.211 58.105 58.200 0.193 0.000 0.855 255 S CB 1.843 65.192 63.200 0.249 0.000 1.116 255 S HN 1.436 nan 8.310 nan 0.000 0.472 256 G N 0.521 109.359 108.800 0.064 0.000 2.331 256 G HA2 0.199 4.161 3.960 0.003 0.000 0.479 256 G HA3 0.199 4.161 3.960 0.003 0.000 0.479 256 G C -3.442 171.464 174.900 0.010 0.000 1.262 256 G CA -0.860 44.253 45.100 0.022 0.000 1.029 256 G HN 0.659 nan 8.290 nan 0.000 0.487 257 P HA 0.460 nan 4.420 nan 0.000 0.220 257 P C -0.188 177.097 177.300 -0.025 0.000 1.806 257 P CA -0.082 63.008 63.100 -0.016 0.000 0.976 257 P CB 0.762 32.444 31.700 -0.030 0.000 1.952 258 V N 1.130 121.042 119.914 -0.004 0.000 2.975 258 V HA 0.272 4.395 4.120 0.003 0.000 0.318 258 V C 1.799 177.908 176.094 0.025 0.000 1.077 258 V CA -0.705 61.591 62.300 -0.007 0.000 1.000 258 V CB 2.183 34.005 31.823 -0.002 0.000 1.066 258 V HN 0.075 nan 8.190 nan 0.000 0.452 259 K N 2.682 123.097 120.400 0.025 0.000 2.009 259 K HA -0.038 4.284 4.320 0.003 0.000 0.210 259 K C 0.769 177.415 176.600 0.077 0.000 1.049 259 K CA 1.859 58.174 56.287 0.046 0.000 0.929 259 K CB 0.015 32.542 32.500 0.046 0.000 0.714 259 K HN 0.709 nan 8.250 nan 0.000 0.440 260 R N 0.793 121.362 120.500 0.115 0.000 2.607 260 R HA 0.363 4.705 4.340 0.003 0.000 0.278 260 R C -2.863 173.589 176.300 0.254 0.000 1.637 260 R CA -1.704 54.496 56.100 0.166 0.000 1.325 260 R CB 1.259 31.672 30.300 0.188 0.000 1.211 260 R HN -0.010 nan 8.270 nan 0.000 0.565 261 P HA 0.346 nan 4.420 nan 0.000 0.270 261 P C 0.148 177.591 177.300 0.239 0.000 1.223 261 P CA 0.460 63.705 63.100 0.242 0.000 0.785 261 P CB 1.381 33.178 31.700 0.162 0.000 0.923 262 G N -0.619 108.355 108.800 0.290 0.000 2.339 262 G HA2 0.178 4.140 3.960 0.003 0.000 0.275 262 G HA3 0.178 4.140 3.960 0.003 0.000 0.275 262 G C -1.625 173.248 174.900 -0.046 0.000 1.323 262 G CA -0.617 44.581 45.100 0.162 0.000 0.927 262 G HN 0.415 nan 8.290 nan 0.000 0.486 263 V N 0.500 120.239 119.914 -0.292 0.000 2.481 263 V HA 0.678 4.800 4.120 0.003 0.000 0.286 263 V C -1.001 174.611 176.094 -0.804 0.000 1.042 263 V CA -0.246 61.786 62.300 -0.447 0.000 0.928 263 V CB 0.914 32.509 31.823 -0.380 0.000 0.986 263 V HN 0.604 nan 8.190 nan 0.000 0.462 264 Y N 1.776 121.913 120.300 -0.271 0.000 2.322 264 Y HA 0.331 4.883 4.550 0.003 0.000 0.324 264 Y C 0.209 175.920 175.900 -0.314 0.000 1.027 264 Y CA -0.565 57.330 58.100 -0.343 0.000 1.179 264 Y CB 1.482 39.676 38.460 -0.442 0.000 1.136 264 Y HN 0.633 nan 8.280 nan 0.000 0.449 265 E N 5.252 125.353 120.200 -0.165 0.000 2.166 265 E HA 0.379 4.731 4.350 0.003 0.000 0.279 265 E C -1.295 175.327 176.600 0.036 0.000 1.095 265 E CA 0.113 56.486 56.400 -0.045 0.000 0.888 265 E CB 0.393 30.116 29.700 0.038 0.000 1.041 265 E HN 0.647 nan 8.360 nan 0.000 0.414 266 L N 5.840 127.072 121.223 0.016 0.000 2.303 266 L HA 0.600 4.942 4.340 0.003 0.000 0.256 266 L C -2.274 174.434 176.870 -0.270 0.000 1.034 266 L CA -2.357 52.350 54.840 -0.220 0.000 0.832 266 L CB 2.268 44.202 42.059 -0.207 0.000 1.403 266 L HN 0.482 nan 8.230 nan 0.000 0.419 267 P HA 0.194 nan 4.420 nan 0.000 0.278 267 P C -0.850 176.334 177.300 -0.194 0.000 1.258 267 P CA -0.687 62.148 63.100 -0.442 0.000 0.811 267 P CB 0.849 32.175 31.700 -0.622 0.000 1.063 268 M N 1.226 120.707 119.600 -0.198 0.000 2.269 268 M HA 0.293 4.775 4.480 0.003 0.000 0.350 268 M C 1.172 177.367 176.300 -0.173 0.000 1.429 268 M CA 2.034 57.241 55.300 -0.154 0.000 1.063 268 M CB -1.094 31.347 32.600 -0.265 0.000 1.841 268 M HN 0.801 nan 8.290 nan 0.000 0.455 269 G N 1.562 110.275 108.800 -0.144 0.000 2.612 269 G HA2 -0.212 3.750 3.960 0.003 0.000 0.200 269 G HA3 -0.212 3.750 3.960 0.003 0.000 0.200 269 G C 0.350 175.117 174.900 -0.222 0.000 1.053 269 G CA 0.013 44.994 45.100 -0.199 0.000 0.707 269 G HN 0.993 nan 8.290 nan 0.000 0.497 270 T N 1.155 115.566 114.554 -0.239 0.000 2.923 270 T HA 0.377 4.729 4.350 0.003 0.000 0.320 270 T C 0.829 175.368 174.700 -0.268 0.000 1.074 270 T CA 1.719 63.672 62.100 -0.244 0.000 1.131 270 T CB 0.859 69.570 68.868 -0.260 0.000 1.058 270 T HN 1.672 nan 8.240 nan 0.000 0.535 271 T N 2.191 116.649 114.554 -0.160 0.000 2.899 271 T HA 0.374 4.727 4.350 0.003 0.000 0.284 271 T C 1.002 175.685 174.700 -0.029 0.000 1.004 271 T CA -0.776 61.301 62.100 -0.038 0.000 1.043 271 T CB 0.284 69.156 68.868 0.008 0.000 1.013 271 T HN 0.522 nan 8.240 nan 0.000 0.518 272 F N 0.930 120.825 119.950 -0.092 0.000 2.171 272 F HA 0.124 4.653 4.527 0.003 0.000 0.300 272 F C 2.770 178.572 175.800 0.003 0.000 1.090 272 F CA 1.236 59.206 58.000 -0.049 0.000 1.293 272 F CB -0.611 38.389 39.000 0.000 0.000 1.013 272 F HN 0.594 nan 8.300 nan 0.000 0.486 273 R N 0.833 121.475 120.500 0.236 0.000 2.105 273 R HA -0.235 4.107 4.340 0.003 0.000 0.239 273 R C 2.191 178.593 176.300 0.170 0.000 1.135 273 R CA 1.964 58.196 56.100 0.220 0.000 0.967 273 R CB -0.419 29.948 30.300 0.110 0.000 0.861 273 R HN 0.438 nan 8.270 nan 0.000 0.442 274 E N 0.449 120.683 120.200 0.057 0.000 2.031 274 E HA -0.220 4.132 4.350 0.003 0.000 0.193 274 E C 2.121 178.741 176.600 0.032 0.000 0.994 274 E CA 1.299 57.695 56.400 -0.007 0.000 0.800 274 E CB -0.166 29.515 29.700 -0.032 0.000 0.752 274 E HN 0.436 nan 8.360 nan 0.000 0.447 275 L N 0.555 121.809 121.223 0.052 0.000 1.994 275 L HA -0.158 4.184 4.340 0.003 0.000 0.208 275 L C 2.420 179.303 176.870 0.021 0.000 1.071 275 L CA 1.300 56.183 54.840 0.071 0.000 0.745 275 L CB -0.183 41.808 42.059 -0.114 0.000 0.892 275 L HN 0.264 nan 8.230 nan 0.000 0.431 276 I N -1.535 119.042 120.570 0.012 0.000 2.361 276 I HA -0.308 3.864 4.170 0.003 0.000 0.251 276 I C 1.645 177.623 176.117 -0.230 0.000 1.133 276 I CA 1.372 62.618 61.300 -0.091 0.000 1.413 276 I CB -0.189 37.761 38.000 -0.083 0.000 1.073 276 I HN 0.269 nan 8.210 nan 0.000 0.424 277 Y N 0.137 120.437 120.300 0.000 0.000 2.488 277 Y HA 0.035 4.587 4.550 0.003 0.000 0.262 277 Y C 2.531 178.351 175.900 -0.132 0.000 1.108 277 Y CA 0.120 58.196 58.100 -0.041 0.000 1.299 277 Y CB -0.551 37.887 38.460 -0.038 0.000 1.231 277 Y HN -0.098 nan 8.280 nan 0.000 0.507 278 E N -0.095 120.053 120.200 -0.086 0.000 2.065 278 E HA -0.273 4.079 4.350 0.003 0.000 0.201 278 E C 1.854 178.179 176.600 -0.459 0.000 1.016 278 E CA 2.178 58.341 56.400 -0.394 0.000 0.818 278 E CB -0.913 28.342 29.700 -0.742 0.000 0.749 278 E HN 0.577 nan 8.360 nan 0.000 0.453 279 W N 0.776 121.951 121.300 -0.208 0.000 2.619 279 W HA 0.222 4.884 4.660 0.003 0.000 0.309 279 W C 2.704 178.990 176.519 -0.389 0.000 1.126 279 W CA 0.275 57.366 57.345 -0.423 0.000 1.472 279 W CB -0.680 28.272 29.460 -0.847 0.000 1.164 279 W HN 0.020 nan 8.180 nan 0.000 0.503 280 A N 0.452 123.199 122.820 -0.122 0.000 2.178 280 A HA 0.197 4.519 4.320 0.003 0.000 0.218 280 A C 1.804 179.406 177.584 0.031 0.000 1.157 280 A CA 1.572 53.605 52.037 -0.008 0.000 0.689 280 A CB -1.428 17.581 19.000 0.016 0.000 0.787 280 A HN 0.864 nan 8.150 nan 0.000 0.465 281 G N -2.664 106.144 108.800 0.012 0.000 2.143 281 G HA2 0.234 4.196 3.960 0.003 0.000 0.249 281 G HA3 0.234 4.196 3.960 0.003 0.000 0.249 281 G C 1.359 176.285 174.900 0.044 0.000 0.981 281 G CA 0.486 45.609 45.100 0.039 0.000 0.665 281 G HN 2.398 nan 8.290 nan 0.000 0.528 282 G N -1.146 107.631 108.800 -0.038 0.000 2.825 282 G HA2 0.157 4.119 3.960 0.003 0.000 0.684 282 G HA3 0.157 4.119 3.960 0.003 0.000 0.684 282 G C -1.454 173.379 174.900 -0.111 0.000 1.528 282 G CA 0.041 45.036 45.100 -0.175 0.000 0.963 282 G HN 0.784 nan 8.290 nan 0.000 0.577 283 P HA 0.309 nan 4.420 nan 0.000 0.271 283 P C 1.069 178.363 177.300 -0.010 0.000 1.238 283 P CA -0.039 63.010 63.100 -0.084 0.000 0.794 283 P CB 0.249 31.882 31.700 -0.111 0.000 0.959 284 L N -1.828 119.387 121.223 -0.014 0.000 2.878 284 L HA 0.327 4.669 4.340 0.003 0.000 0.253 284 L C 0.823 177.696 176.870 0.005 0.000 1.135 284 L CA 0.241 55.085 54.840 0.007 0.000 0.943 284 L CB 0.050 42.113 42.059 0.006 0.000 1.307 284 L HN 0.252 nan 8.230 nan 0.000 0.545 285 E N 0.299 120.490 120.200 -0.014 0.000 2.392 285 E HA 0.449 4.801 4.350 0.003 0.000 0.269 285 E C -2.566 174.017 176.600 -0.028 0.000 0.924 285 E CA -1.987 54.404 56.400 -0.016 0.000 0.784 285 E CB 1.866 31.549 29.700 -0.029 0.000 1.292 285 E HN -0.268 nan 8.360 nan 0.000 0.447 286 P HA 0.200 nan 4.420 nan 0.000 0.271 286 P C -0.601 176.644 177.300 -0.093 0.000 1.220 286 P CA -0.094 63.001 63.100 -0.008 0.000 0.768 286 P CB 0.302 32.020 31.700 0.030 0.000 0.848 287 I N 2.805 123.235 120.570 -0.234 0.000 2.577 287 I HA 0.227 4.399 4.170 0.003 0.000 0.305 287 I C 1.454 177.443 176.117 -0.213 0.000 0.986 287 I CA 0.072 61.096 61.300 -0.460 0.000 1.189 287 I CB 1.540 38.811 38.000 -1.215 0.000 1.355 287 I HN 0.447 nan 8.210 nan 0.000 0.476 288 Q N 4.096 123.845 119.800 -0.085 0.000 2.211 288 Q HA 0.727 5.069 4.340 0.003 0.000 0.242 288 Q C -0.175 175.973 176.000 0.247 0.000 0.825 288 Q CA -0.138 55.755 55.803 0.150 0.000 0.951 288 Q CB 1.109 29.951 28.738 0.174 0.000 1.130 288 Q HN 0.621 nan 8.270 nan 0.000 0.496 289 A N 1.251 124.131 122.820 0.101 0.000 2.544 289 A HA 0.666 4.988 4.320 0.003 0.000 0.291 289 A C -1.787 175.841 177.584 0.073 0.000 1.055 289 A CA -0.725 51.409 52.037 0.161 0.000 0.651 289 A CB 1.071 20.168 19.000 0.162 0.000 1.296 289 A HN 0.503 nan 8.150 nan 0.000 0.431 290 I N -1.031 119.610 120.570 0.118 0.000 2.722 290 I HA 0.704 4.876 4.170 0.003 0.000 0.295 290 I C -1.528 174.664 176.117 0.124 0.000 1.161 290 I CA -1.012 60.360 61.300 0.120 0.000 1.032 290 I CB 1.932 40.053 38.000 0.201 0.000 1.244 290 I HN 0.550 nan 8.210 nan 0.000 0.421 291 I N 7.589 128.235 120.570 0.125 0.000 2.307 291 I HA 0.317 4.489 4.170 0.003 0.000 0.287 291 I C -1.593 174.635 176.117 0.186 0.000 1.054 291 I CA -1.808 59.571 61.300 0.131 0.000 1.218 291 I CB 1.082 39.137 38.000 0.091 0.000 1.398 291 I HN 0.463 nan 8.210 nan 0.000 0.475 292 P HA -0.159 nan 4.420 nan 0.000 0.208 292 P C 1.163 178.596 177.300 0.223 0.000 1.189 292 P CA 1.664 64.976 63.100 0.354 0.000 0.931 292 P CB 0.405 32.316 31.700 0.351 0.000 0.783 293 G N -0.730 108.177 108.800 0.178 0.000 2.549 293 G HA2 0.334 4.296 3.960 0.003 0.000 0.219 293 G HA3 0.334 4.296 3.960 0.003 0.000 0.219 293 G C 0.989 175.956 174.900 0.112 0.000 1.677 293 G CA 0.722 45.905 45.100 0.138 0.000 0.929 293 G HN 0.515 nan 8.290 nan 0.000 0.549 294 G N -1.006 107.867 108.800 0.121 0.000 2.849 294 G HA2 0.348 4.310 3.960 0.003 0.000 0.174 294 G HA3 0.348 4.310 3.960 0.003 0.000 0.174 294 G C 1.341 176.299 174.900 0.096 0.000 1.370 294 G CA 1.080 46.246 45.100 0.110 0.000 1.040 294 G HN 0.640 nan 8.290 nan 0.000 0.582 295 S N -1.136 114.600 115.700 0.060 0.000 2.446 295 S HA -0.026 4.446 4.470 0.003 0.000 0.225 295 S C 2.184 176.893 174.600 0.181 0.000 1.016 295 S CA 1.627 59.847 58.200 0.034 0.000 0.943 295 S CB -0.275 62.813 63.200 -0.187 0.000 0.786 295 S HN 0.293 nan 8.310 nan 0.000 0.508 296 S N 1.668 117.526 115.700 0.263 0.000 2.515 296 S HA 0.038 4.510 4.470 0.003 0.000 0.231 296 S C 0.876 175.670 174.600 0.323 0.000 0.987 296 S CA 0.868 59.284 58.200 0.360 0.000 0.936 296 S CB -0.386 63.060 63.200 0.410 0.000 0.766 296 S HN 0.882 nan 8.310 nan 0.000 0.528 297 T N 1.526 116.214 114.554 0.224 0.000 2.889 297 T HA 0.438 4.790 4.350 0.003 0.000 0.291 297 T C -3.107 171.685 174.700 0.153 0.000 0.995 297 T CA -2.359 59.836 62.100 0.159 0.000 1.092 297 T CB 1.090 70.033 68.868 0.125 0.000 0.954 297 T HN -0.159 nan 8.240 nan 0.000 0.506 298 P HA 0.253 nan 4.420 nan 0.000 0.271 298 P C -2.389 174.986 177.300 0.125 0.000 1.216 298 P CA -1.369 61.815 63.100 0.140 0.000 0.771 298 P CB -0.244 31.519 31.700 0.105 0.000 0.864 299 P HA 0.158 nan 4.420 nan 0.000 0.275 299 P C -0.756 176.575 177.300 0.051 0.000 1.227 299 P CA 0.305 63.467 63.100 0.103 0.000 0.781 299 P CB 0.809 32.562 31.700 0.088 0.000 0.906 300 L N 4.600 125.825 121.223 0.003 0.000 2.334 300 L HA 0.472 4.814 4.340 0.003 0.000 0.276 300 L C -2.194 174.653 176.870 -0.039 0.000 1.014 300 L CA -2.723 52.043 54.840 -0.123 0.000 0.815 300 L CB 1.866 43.848 42.059 -0.129 0.000 1.268 300 L HN 0.151 nan 8.230 nan 0.000 0.428 301 P HA -0.026 nan 4.420 nan 0.000 0.269 301 P C -0.650 176.722 177.300 0.120 0.000 1.215 301 P CA -0.210 62.917 63.100 0.045 0.000 0.780 301 P CB 0.361 32.005 31.700 -0.093 0.000 0.898 302 F N 2.504 122.473 119.950 0.031 0.000 2.652 302 F HA 0.206 4.735 4.527 0.003 0.000 0.352 302 F C 0.487 176.292 175.800 0.008 0.000 1.259 302 F CA 0.073 58.085 58.000 0.020 0.000 1.249 302 F CB -0.962 38.070 39.000 0.053 0.000 1.628 302 F HN 0.132 nan 8.300 nan 0.000 0.654 303 T N -0.261 114.175 114.554 -0.197 0.000 2.942 303 T HA 0.330 4.682 4.350 0.003 0.000 0.289 303 T C 1.029 175.565 174.700 -0.273 0.000 1.044 303 T CA -0.733 61.248 62.100 -0.197 0.000 1.023 303 T CB 1.656 70.460 68.868 -0.108 0.000 1.123 303 T HN 0.276 nan 8.240 nan 0.000 0.512 304 E N 0.766 120.843 120.200 -0.204 0.000 2.051 304 E HA -0.160 4.192 4.350 0.003 0.000 0.192 304 E C 1.686 178.199 176.600 -0.146 0.000 0.991 304 E CA 1.270 57.562 56.400 -0.180 0.000 0.799 304 E CB -0.209 29.414 29.700 -0.128 0.000 0.748 304 E HN 0.915 nan 8.360 nan 0.000 0.449 305 E N 0.799 120.928 120.200 -0.118 0.000 2.401 305 E HA -0.118 4.235 4.350 0.003 0.000 0.199 305 E C 1.790 178.316 176.600 -0.122 0.000 1.023 305 E CA 0.415 56.758 56.400 -0.094 0.000 0.859 305 E CB 0.319 29.977 29.700 -0.069 0.000 0.780 305 E HN 0.007 nan 8.360 nan 0.000 0.523 306 V N 0.435 120.243 119.914 -0.177 0.000 2.436 306 V HA -0.151 3.971 4.120 0.003 0.000 0.240 306 V C 2.282 178.191 176.094 -0.310 0.000 1.040 306 V CA 0.749 62.888 62.300 -0.269 0.000 1.052 306 V CB -0.343 31.318 31.823 -0.270 0.000 0.707 306 V HN 0.291 nan 8.190 nan 0.000 0.469 307 L N 0.203 121.285 121.223 -0.234 0.000 2.197 307 L HA -0.246 4.096 4.340 0.003 0.000 0.215 307 L C 1.700 178.559 176.870 -0.019 0.000 1.095 307 L CA 1.529 56.304 54.840 -0.107 0.000 0.764 307 L CB -0.369 41.607 42.059 -0.138 0.000 0.897 307 L HN 0.431 nan 8.230 nan 0.000 0.436 308 D N -1.166 119.199 120.400 -0.058 0.000 2.340 308 D HA 0.055 4.697 4.640 0.003 0.000 0.217 308 D C 0.312 176.615 176.300 0.005 0.000 1.081 308 D CA 0.207 54.194 54.000 -0.021 0.000 0.842 308 D CB 0.318 41.092 40.800 -0.043 0.000 0.934 308 D HN 0.240 nan 8.370 nan 0.000 0.511 309 T N 2.347 116.911 114.554 0.016 0.000 2.832 309 T HA 0.267 4.619 4.350 0.003 0.000 0.296 309 T C -2.522 172.284 174.700 0.178 0.000 0.968 309 T CA -1.509 60.630 62.100 0.066 0.000 1.107 309 T CB 1.605 70.466 68.868 -0.011 0.000 0.916 309 T HN -0.084 nan 8.240 nan 0.000 0.517 310 P HA 0.171 nan 4.420 nan 0.000 0.275 310 P C -0.012 177.275 177.300 -0.022 0.000 1.276 310 P CA -0.382 62.629 63.100 -0.149 0.000 0.782 310 P CB -0.011 31.369 31.700 -0.533 0.000 0.851 311 M N 2.635 122.212 119.600 -0.038 0.000 2.802 311 M HA 0.108 4.590 4.480 0.003 0.000 0.335 311 M C 0.414 176.751 176.300 0.063 0.000 1.744 311 M CA 0.880 56.150 55.300 -0.050 0.000 1.363 311 M CB -1.124 31.147 32.600 -0.549 0.000 1.965 311 M HN 0.333 nan 8.290 nan 0.000 0.460 312 S N 1.524 117.329 115.700 0.175 0.000 2.651 312 S HA 0.466 4.938 4.470 0.003 0.000 0.279 312 S C -0.245 174.558 174.600 0.339 0.000 1.148 312 S CA -1.007 57.297 58.200 0.173 0.000 0.837 312 S CB 1.017 64.297 63.200 0.135 0.000 1.138 312 S HN 0.506 nan 8.310 nan 0.000 0.478 313 Y N 2.136 122.495 120.300 0.099 0.000 2.497 313 Y HA 0.199 4.751 4.550 0.004 0.000 0.345 313 Y C 1.649 177.583 175.900 0.058 0.000 1.204 313 Y CA 0.226 58.365 58.100 0.065 0.000 1.265 313 Y CB -1.437 37.044 38.460 0.035 0.000 1.121 313 Y HN 0.935 nan 8.280 nan 0.000 0.493 314 E N -3.631 116.713 120.200 0.240 0.000 2.321 314 E HA -0.066 4.286 4.350 0.003 0.000 0.256 314 E C 0.927 177.560 176.600 0.055 0.000 1.101 314 E CA 0.069 56.534 56.400 0.108 0.000 1.790 314 E CB -0.467 29.270 29.700 0.061 0.000 3.331 314 E HN 0.338 nan 8.360 nan 0.000 1.027 315 H N 1.480 120.595 119.070 0.076 0.000 2.421 315 H HA 0.138 4.696 4.556 0.003 0.000 0.298 315 H C 2.112 177.486 175.328 0.077 0.000 1.087 315 H CA 1.724 57.812 56.048 0.066 0.000 1.330 315 H CB 0.126 29.933 29.762 0.075 0.000 1.388 315 H HN 0.064 nan 8.280 nan 0.000 0.526 316 L N -0.351 121.016 121.223 0.241 0.000 2.049 316 L HA -0.141 4.202 4.340 0.003 0.000 0.203 316 L C 2.597 179.522 176.870 0.091 0.000 1.074 316 L CA 1.012 55.963 54.840 0.184 0.000 0.749 316 L CB -0.365 41.842 42.059 0.247 0.000 0.907 316 L HN 0.196 nan 8.230 nan 0.000 0.439 317 Q N 1.186 121.030 119.800 0.073 0.000 2.028 317 Q HA -0.279 4.063 4.340 0.003 0.000 0.213 317 Q C 1.611 177.604 176.000 -0.012 0.000 1.017 317 Q CA 2.603 58.410 55.803 0.006 0.000 0.875 317 Q CB -0.578 28.164 28.738 0.007 0.000 0.962 317 Q HN 0.418 nan 8.270 nan 0.000 0.413 318 A N -0.868 121.947 122.820 -0.008 0.000 2.346 318 A HA 0.165 4.487 4.320 0.003 0.000 0.242 318 A C 0.965 178.547 177.584 -0.004 0.000 1.323 318 A CA 0.482 52.507 52.037 -0.020 0.000 0.940 318 A CB -0.359 18.616 19.000 -0.042 0.000 0.943 318 A HN 0.284 nan 8.150 nan 0.000 0.501 319 K N -1.275 119.131 120.400 0.011 0.000 2.592 319 K HA 0.389 4.711 4.320 0.003 0.000 0.203 319 K C 1.056 177.672 176.600 0.027 0.000 1.070 319 K CA 0.718 57.017 56.287 0.019 0.000 1.062 319 K CB 0.132 32.647 32.500 0.025 0.000 0.814 319 K HN 0.574 nan 8.250 nan 0.000 0.502 320 G N -0.514 108.295 108.800 0.016 0.000 2.729 320 G HA2 -0.341 3.621 3.960 0.003 0.000 0.216 320 G HA3 -0.341 3.621 3.960 0.003 0.000 0.216 320 G C 0.643 175.530 174.900 -0.022 0.000 1.252 320 G CA 0.379 45.495 45.100 0.026 0.000 0.751 320 G HN 0.375 nan 8.290 nan 0.000 0.527 321 S N 0.252 115.949 115.700 -0.005 0.000 2.389 321 S HA 0.881 5.353 4.470 0.003 0.000 0.230 321 S C 0.258 174.828 174.600 -0.050 0.000 1.197 321 S CA 1.062 59.247 58.200 -0.024 0.000 1.092 321 S CB 0.064 63.289 63.200 0.043 0.000 1.050 321 S HN 1.494 nan 8.310 nan 0.000 0.466 322 M N 0.462 120.066 119.600 0.007 0.000 2.822 322 M HA 0.367 4.849 4.480 0.003 0.000 0.275 322 M C -2.079 174.272 176.300 0.086 0.000 1.084 322 M CA -0.568 54.736 55.300 0.005 0.000 0.814 322 M CB 1.274 33.809 32.600 -0.109 0.000 1.693 322 M HN 0.444 nan 8.290 nan 0.000 0.531 323 L N 2.547 123.837 121.223 0.112 0.000 2.259 323 L HA 0.586 4.928 4.340 0.003 0.000 0.288 323 L C 0.668 177.594 176.870 0.093 0.000 1.051 323 L CA 0.235 55.185 54.840 0.185 0.000 0.824 323 L CB 1.086 43.380 42.059 0.392 0.000 1.206 323 L HN 1.058 nan 8.230 nan 0.000 0.429 324 G N 1.827 110.687 108.800 0.099 0.000 2.583 324 G HA2 -0.103 3.859 3.960 0.003 0.000 0.215 324 G HA3 -0.103 3.859 3.960 0.003 0.000 0.215 324 G C 0.949 175.899 174.900 0.084 0.000 1.481 324 G CA 0.937 46.084 45.100 0.079 0.000 0.948 324 G HN 0.592 nan 8.290 nan 0.000 0.511 325 T N -2.805 111.795 114.554 0.077 0.000 3.054 325 T HA 0.418 4.770 4.350 0.003 0.000 0.255 325 T C 1.610 176.296 174.700 -0.023 0.000 1.035 325 T CA 0.994 63.120 62.100 0.043 0.000 0.941 325 T CB 0.578 69.481 68.868 0.057 0.000 1.026 325 T HN 1.682 nan 8.240 nan 0.000 0.533 326 G N 0.983 109.784 108.800 0.001 0.000 2.160 326 G HA2 -0.098 3.864 3.960 0.003 0.000 0.251 326 G HA3 -0.098 3.864 3.960 0.003 0.000 0.251 326 G C 0.379 175.282 174.900 0.005 0.000 1.008 326 G CA -0.329 44.759 45.100 -0.020 0.000 0.724 326 G HN 1.072 nan 8.290 nan 0.000 0.514 327 G N -0.002 108.801 108.800 0.006 0.000 2.857 327 G HA2 0.616 4.578 3.960 0.003 0.000 0.326 327 G HA3 0.616 4.578 3.960 0.003 0.000 0.326 327 G C 0.281 175.216 174.900 0.058 0.000 0.950 327 G CA 0.062 45.154 45.100 -0.014 0.000 1.400 327 G HN 0.856 nan 8.290 nan 0.000 0.473 328 V N 3.185 123.144 119.914 0.075 0.000 2.775 328 V HA 0.421 4.543 4.120 0.003 0.000 0.299 328 V C 0.420 176.581 176.094 0.111 0.000 1.062 328 V CA -0.231 62.138 62.300 0.116 0.000 1.063 328 V CB 1.265 33.163 31.823 0.126 0.000 0.994 328 V HN 0.509 nan 8.190 nan 0.000 0.483 329 I N 4.271 124.904 120.570 0.104 0.000 2.534 329 I HA 0.402 4.574 4.170 0.003 0.000 0.288 329 I C -0.790 175.356 176.117 0.048 0.000 1.077 329 I CA -0.471 60.873 61.300 0.074 0.000 1.051 329 I CB 1.912 39.943 38.000 0.051 0.000 1.234 329 I HN 0.381 nan 8.210 nan 0.000 0.425 330 L N 6.258 127.489 121.223 0.014 0.000 2.312 330 L HA 0.581 4.923 4.340 0.003 0.000 0.281 330 L C -0.345 176.480 176.870 -0.074 0.000 1.070 330 L CA -0.575 54.233 54.840 -0.052 0.000 0.805 330 L CB 1.166 43.153 42.059 -0.120 0.000 1.174 330 L HN 0.412 nan 8.230 nan 0.000 0.434 331 I N 4.185 124.696 120.570 -0.099 0.000 2.362 331 I HA 0.349 4.521 4.170 0.003 0.000 0.289 331 I C -2.246 173.803 176.117 -0.114 0.000 0.994 331 I CA -2.059 59.187 61.300 -0.090 0.000 1.158 331 I CB 1.967 39.916 38.000 -0.085 0.000 1.315 331 I HN 0.333 nan 8.210 nan 0.000 0.451 332 P HA 0.162 nan 4.420 nan 0.000 0.280 332 P C 0.123 177.396 177.300 -0.045 0.000 1.244 332 P CA -0.191 62.859 63.100 -0.082 0.000 0.784 332 P CB 1.135 32.801 31.700 -0.056 0.000 0.913 333 E N 1.832 122.018 120.200 -0.023 0.000 2.219 333 E HA -0.230 4.122 4.350 0.003 0.000 0.198 333 E C 1.833 178.439 176.600 0.011 0.000 0.998 333 E CA 1.059 57.469 56.400 0.016 0.000 0.818 333 E CB -0.163 29.561 29.700 0.040 0.000 0.741 333 E HN 0.444 nan 8.360 nan 0.000 0.477 334 R N 0.622 121.122 120.500 0.001 0.000 2.293 334 R HA -0.038 4.304 4.340 0.003 0.000 0.219 334 R C -0.114 176.187 176.300 0.002 0.000 1.091 334 R CA 0.376 56.479 56.100 0.005 0.000 1.004 334 R CB 0.327 30.629 30.300 0.004 0.000 0.865 334 R HN -0.093 nan 8.270 nan 0.000 0.469 335 V N -0.091 119.817 119.914 -0.009 0.000 2.604 335 V HA 0.167 4.289 4.120 0.003 0.000 0.305 335 V C -0.425 175.654 176.094 -0.024 0.000 1.043 335 V CA -0.786 61.505 62.300 -0.016 0.000 0.888 335 V CB 1.816 33.622 31.823 -0.028 0.000 0.995 335 V HN 0.028 nan 8.190 nan 0.000 0.429 336 S N 4.666 120.354 115.700 -0.020 0.000 2.505 336 S HA 0.195 4.667 4.470 0.003 0.000 0.276 336 S C 1.330 175.881 174.600 -0.082 0.000 1.274 336 S CA -0.580 57.596 58.200 -0.040 0.000 1.053 336 S CB 0.423 63.607 63.200 -0.027 0.000 0.919 336 S HN 0.646 nan 8.310 nan 0.000 0.490 337 M N 4.710 124.217 119.600 -0.155 0.000 2.260 337 M HA -0.105 4.377 4.480 0.003 0.000 0.261 337 M C 1.905 178.111 176.300 -0.156 0.000 1.066 337 M CA 1.214 56.372 55.300 -0.237 0.000 1.082 337 M CB -1.179 31.116 32.600 -0.508 0.000 1.388 337 M HN 0.629 nan 8.290 nan 0.000 0.419 338 V N 0.354 120.121 119.914 -0.246 0.000 2.261 338 V HA -0.295 3.827 4.120 0.003 0.000 0.246 338 V C 2.043 178.238 176.094 0.168 0.000 1.047 338 V CA 2.348 64.515 62.300 -0.221 0.000 1.015 338 V CB -0.796 30.805 31.823 -0.369 0.000 0.642 338 V HN 0.381 nan 8.190 nan 0.000 0.446 339 D N 0.087 120.570 120.400 0.138 0.000 2.104 339 D HA -0.181 4.461 4.640 0.003 0.000 0.194 339 D C 2.137 178.514 176.300 0.128 0.000 0.994 339 D CA 1.594 55.725 54.000 0.219 0.000 0.830 339 D CB -0.261 40.608 40.800 0.114 0.000 0.959 339 D HN 0.360 nan 8.370 nan 0.000 0.452 340 A N 0.243 123.085 122.820 0.037 0.000 1.940 340 A HA -0.256 4.066 4.320 0.003 0.000 0.221 340 A C 2.130 179.720 177.584 0.010 0.000 1.190 340 A CA 2.547 54.581 52.037 -0.006 0.000 0.647 340 A CB -0.536 18.435 19.000 -0.048 0.000 0.821 340 A HN 0.369 nan 8.150 nan 0.000 0.457 341 M N -3.286 116.342 119.600 0.046 0.000 2.534 341 M HA 0.056 4.538 4.480 0.003 0.000 0.263 341 M C 1.984 178.112 176.300 -0.287 0.000 1.152 341 M CA 0.039 55.305 55.300 -0.058 0.000 1.145 341 M CB -1.406 31.224 32.600 0.050 0.000 1.333 341 M HN 0.757 nan 8.290 nan 0.000 0.477 342 W N 3.271 124.354 121.300 -0.362 0.000 2.290 342 W HA -0.338 4.327 4.660 0.008 0.000 0.318 342 W C 2.272 178.669 176.519 -0.203 0.000 1.248 342 W CA 1.686 58.877 57.345 -0.258 0.000 1.263 342 W CB -0.177 29.315 29.460 0.053 0.000 1.147 342 W HN 0.378 nan 8.180 nan 0.000 0.494 343 N N 0.666 119.409 118.700 0.072 0.000 2.022 343 N HA -0.222 4.520 4.740 0.003 0.000 0.194 343 N C 1.913 177.414 175.510 -0.014 0.000 1.057 343 N CA 2.269 55.275 53.050 -0.073 0.000 0.849 343 N CB -0.966 37.457 38.487 -0.107 0.000 1.044 343 N HN 0.267 nan 8.380 nan 0.000 0.424 344 L N 0.656 121.868 121.223 -0.018 0.000 2.081 344 L HA -0.199 4.143 4.340 0.003 0.000 0.212 344 L C 2.637 179.629 176.870 0.202 0.000 1.080 344 L CA 2.047 56.897 54.840 0.018 0.000 0.754 344 L CB -0.878 41.209 42.059 0.047 0.000 0.893 344 L HN 0.488 nan 8.230 nan 0.000 0.433 345 T N -2.408 112.227 114.554 0.135 0.000 2.985 345 T HA -0.156 4.196 4.350 0.003 0.000 0.266 345 T C 1.816 176.655 174.700 0.231 0.000 1.076 345 T CA 0.650 62.883 62.100 0.223 0.000 1.135 345 T CB -0.298 68.551 68.868 -0.032 0.000 0.890 345 T HN 0.471 nan 8.240 nan 0.000 0.480 346 R N -0.273 120.342 120.500 0.192 0.000 2.276 346 R HA 0.172 4.514 4.340 0.003 0.000 0.203 346 R C 2.043 178.401 176.300 0.097 0.000 1.017 346 R CA 0.513 56.717 56.100 0.173 0.000 1.010 346 R CB -0.826 29.564 30.300 0.150 0.000 0.900 346 R HN 0.464 nan 8.270 nan 0.000 0.469 347 F N 0.895 120.801 119.950 -0.073 0.000 2.128 347 F HA -0.053 4.476 4.527 0.003 0.000 0.295 347 F C 1.248 176.957 175.800 -0.153 0.000 1.100 347 F CA 1.069 58.955 58.000 -0.190 0.000 1.260 347 F CB -0.098 38.672 39.000 -0.383 0.000 1.009 347 F HN -0.157 nan 8.300 nan 0.000 0.476 348 Y N 0.534 120.883 120.300 0.081 0.000 2.314 348 Y HA 0.037 4.589 4.550 0.004 0.000 0.293 348 Y C 2.589 178.459 175.900 -0.051 0.000 1.129 348 Y CA 0.951 59.034 58.100 -0.028 0.000 1.201 348 Y CB -1.162 37.381 38.460 0.137 0.000 0.999 348 Y HN 0.201 nan 8.280 nan 0.000 0.541 349 A N -0.442 122.475 122.820 0.162 0.000 1.902 349 A HA -0.296 4.026 4.320 0.003 0.000 0.217 349 A C 1.940 179.556 177.584 0.054 0.000 1.181 349 A CA 2.160 54.269 52.037 0.121 0.000 0.623 349 A CB -1.088 18.002 19.000 0.150 0.000 0.818 349 A HN 0.590 nan 8.150 nan 0.000 0.443 350 H N -0.380 118.629 119.070 -0.102 0.000 2.353 350 H HA -0.055 4.503 4.556 0.003 0.000 0.300 350 H C 1.616 176.848 175.328 -0.159 0.000 1.090 350 H CA 1.921 57.881 56.048 -0.146 0.000 1.327 350 H CB 0.147 29.775 29.762 -0.224 0.000 1.383 350 H HN 0.393 nan 8.280 nan 0.000 0.508 351 E N 0.134 120.208 120.200 -0.209 0.000 2.474 351 E HA 0.012 4.364 4.350 0.003 0.000 0.194 351 E C 0.468 177.037 176.600 -0.051 0.000 1.041 351 E CA 0.140 56.425 56.400 -0.192 0.000 0.874 351 E CB 0.112 29.639 29.700 -0.290 0.000 0.914 351 E HN 0.254 nan 8.360 nan 0.000 0.498 352 S N 1.063 116.750 115.700 -0.021 0.000 2.546 352 S HA -0.062 4.410 4.470 0.003 0.000 0.290 352 S C 1.679 176.262 174.600 -0.027 0.000 1.290 352 S CA 0.042 58.250 58.200 0.014 0.000 1.069 352 S CB 0.487 63.702 63.200 0.024 0.000 0.846 352 S HN 0.434 nan 8.310 nan 0.000 0.495 353 C N 3.531 122.824 119.300 -0.012 0.000 2.456 353 C HA 0.399 4.861 4.460 0.003 0.000 0.279 353 C C 1.982 176.946 174.990 -0.045 0.000 1.427 353 C CA 0.295 59.292 59.018 -0.035 0.000 1.778 353 C CB -1.771 25.953 27.740 -0.026 0.000 1.842 353 C HN 1.618 nan 8.230 nan 0.000 0.531 354 G N 0.799 109.578 108.800 -0.035 0.000 2.175 354 G HA2 -0.338 3.624 3.960 0.003 0.000 0.244 354 G HA3 -0.338 3.624 3.960 0.003 0.000 0.244 354 G C 0.931 175.798 174.900 -0.054 0.000 0.982 354 G CA 0.668 45.744 45.100 -0.041 0.000 0.641 354 G HN 0.689 nan 8.290 nan 0.000 0.527 355 K N -0.278 120.080 120.400 -0.070 0.000 2.097 355 K HA 0.105 4.428 4.320 0.003 0.000 0.205 355 K C 0.983 177.517 176.600 -0.111 0.000 1.050 355 K CA 1.354 57.568 56.287 -0.122 0.000 0.938 355 K CB -0.168 32.215 32.500 -0.194 0.000 0.718 355 K HN 0.472 nan 8.250 nan 0.000 0.442 356 C N 1.290 120.556 119.300 -0.056 0.000 2.388 356 C HA 0.207 4.669 4.460 0.003 0.000 0.362 356 C C 1.701 176.684 174.990 -0.012 0.000 1.266 356 C CA -0.911 58.093 59.018 -0.023 0.000 2.028 356 C CB 1.239 28.993 27.740 0.023 0.000 2.440 356 C HN 0.515 nan 8.230 nan 0.000 0.547 357 T N 3.965 118.513 114.554 -0.010 0.000 2.652 357 T HA -0.124 4.228 4.350 0.003 0.000 0.267 357 T C -0.545 174.164 174.700 0.016 0.000 1.039 357 T CA 1.893 63.994 62.100 0.001 0.000 1.153 357 T CB -1.230 67.639 68.868 0.001 0.000 0.863 357 T HN 0.679 nan 8.240 nan 0.000 0.428 358 P HA -0.001 nan 4.420 nan 0.000 0.220 358 P C 1.800 179.112 177.300 0.020 0.000 1.148 358 P CA 0.791 63.904 63.100 0.020 0.000 0.803 358 P CB -0.249 31.456 31.700 0.008 0.000 0.782 359 C N -0.112 119.198 119.300 0.016 0.000 2.602 359 C HA 0.125 4.587 4.460 0.003 0.000 0.282 359 C C 3.018 178.026 174.990 0.031 0.000 1.313 359 C CA 0.485 59.514 59.018 0.019 0.000 1.699 359 C CB -1.349 26.400 27.740 0.016 0.000 2.124 359 C HN 0.093 nan 8.230 nan 0.000 0.509 360 R N 0.675 121.186 120.500 0.019 0.000 2.113 360 R HA -0.156 4.186 4.340 0.003 0.000 0.231 360 R C 2.083 178.400 176.300 0.030 0.000 1.129 360 R CA 2.433 58.542 56.100 0.015 0.000 0.915 360 R CB -0.539 29.759 30.300 -0.004 0.000 0.837 360 R HN 0.515 nan 8.270 nan 0.000 0.430 361 E N -0.319 119.898 120.200 0.029 0.000 2.072 361 E HA -0.049 4.303 4.350 0.003 0.000 0.190 361 E C 1.953 178.603 176.600 0.083 0.000 0.982 361 E CA 1.159 57.584 56.400 0.041 0.000 0.803 361 E CB -0.710 29.008 29.700 0.029 0.000 0.755 361 E HN 0.611 nan 8.360 nan 0.000 0.453 362 G N 1.480 110.329 108.800 0.081 0.000 2.639 362 G HA2 -0.267 3.695 3.960 0.003 0.000 0.216 362 G HA3 -0.267 3.695 3.960 0.003 0.000 0.216 362 G C 1.716 176.691 174.900 0.126 0.000 1.267 362 G CA 1.913 47.076 45.100 0.105 0.000 0.801 362 G HN 0.308 nan 8.290 nan 0.000 0.592 363 V N 0.137 120.104 119.914 0.089 0.000 2.500 363 V HA 0.372 4.494 4.120 0.003 0.000 0.243 363 V C 2.927 179.101 176.094 0.134 0.000 1.039 363 V CA 1.915 64.280 62.300 0.107 0.000 1.053 363 V CB -0.408 31.457 31.823 0.071 0.000 0.695 363 V HN 0.472 nan 8.190 nan 0.000 0.463 364 A N 0.277 123.161 122.820 0.107 0.000 2.015 364 A HA 0.201 4.523 4.320 0.003 0.000 0.219 364 A C 2.113 179.760 177.584 0.106 0.000 1.163 364 A CA 1.696 53.794 52.037 0.102 0.000 0.646 364 A CB -1.074 17.965 19.000 0.065 0.000 0.806 364 A HN 0.698 nan 8.150 nan 0.000 0.448 365 G N -1.356 107.508 108.800 0.106 0.000 2.682 365 G HA2 0.188 4.150 3.960 0.003 0.000 0.221 365 G HA3 0.188 4.150 3.960 0.003 0.000 0.221 365 G C 1.253 176.240 174.900 0.145 0.000 1.386 365 G CA 0.572 45.726 45.100 0.090 0.000 0.909 365 G HN 0.218 nan 8.290 nan 0.000 0.558 366 F N 1.368 121.340 119.950 0.037 0.000 1.997 366 F HA -0.023 4.499 4.527 -0.007 0.000 0.296 366 F C 3.083 178.915 175.800 0.055 0.000 1.160 366 F CA 1.529 59.548 58.000 0.031 0.000 1.176 366 F CB -0.735 38.275 39.000 0.017 0.000 0.964 366 F HN 0.018 nan 8.300 nan 0.000 0.484 367 M N -0.394 119.389 119.600 0.306 0.000 2.226 367 M HA -0.296 4.186 4.480 0.003 0.000 0.257 367 M C 2.286 178.781 176.300 0.324 0.000 1.070 367 M CA 2.505 57.953 55.300 0.247 0.000 1.087 367 M CB -1.319 31.412 32.600 0.218 0.000 1.278 367 M HN 0.221 nan 8.290 nan 0.000 0.426 368 V N 0.740 120.818 119.914 0.274 0.000 2.568 368 V HA -0.252 3.870 4.120 0.003 0.000 0.253 368 V C 1.883 178.067 176.094 0.151 0.000 1.072 368 V CA 2.089 64.551 62.300 0.269 0.000 1.084 368 V CB -0.674 31.325 31.823 0.293 0.000 0.676 368 V HN 0.464 nan 8.190 nan 0.000 0.469 369 N N -0.334 118.457 118.700 0.151 0.000 2.354 369 N HA 0.002 4.744 4.740 0.003 0.000 0.179 369 N C 1.656 177.168 175.510 0.005 0.000 1.021 369 N CA 1.126 54.220 53.050 0.074 0.000 0.887 369 N CB -0.104 38.442 38.487 0.098 0.000 0.974 369 N HN 0.373 nan 8.380 nan 0.000 0.437 370 L N 0.146 121.401 121.223 0.052 0.000 1.961 370 L HA -0.106 4.236 4.340 0.003 0.000 0.210 370 L C 2.016 178.747 176.870 -0.230 0.000 1.072 370 L CA 1.416 56.215 54.840 -0.069 0.000 0.749 370 L CB -1.536 40.445 42.059 -0.130 0.000 0.889 370 L HN 0.064 nan 8.230 nan 0.000 0.432 371 F N 0.477 120.234 119.950 -0.321 0.000 2.085 371 F HA -0.333 4.198 4.527 0.006 0.000 0.299 371 F C 2.638 177.797 175.800 -1.069 0.000 1.096 371 F CA 1.670 59.312 58.000 -0.596 0.000 1.227 371 F CB -0.930 37.719 39.000 -0.585 0.000 0.983 371 F HN 0.147 nan 8.300 nan 0.000 0.482 372 A N -0.197 121.991 122.820 -1.054 0.000 1.859 372 A HA -0.331 3.991 4.320 0.003 0.000 0.218 372 A C 2.219 179.643 177.584 -0.267 0.000 1.209 372 A CA 2.362 53.959 52.037 -0.734 0.000 0.639 372 A CB -1.012 17.838 19.000 -0.250 0.000 0.835 372 A HN 0.390 nan 8.150 nan 0.000 0.450 373 K N -0.573 119.723 120.400 -0.174 0.000 1.978 373 K HA -0.144 4.178 4.320 0.003 0.000 0.214 373 K C 2.023 178.577 176.600 -0.077 0.000 1.049 373 K CA 1.849 58.090 56.287 -0.076 0.000 0.939 373 K CB -0.365 32.104 32.500 -0.052 0.000 0.721 373 K HN 0.536 nan 8.250 nan 0.000 0.441 374 I N 0.165 120.664 120.570 -0.119 0.000 2.361 374 I HA -0.126 4.046 4.170 0.003 0.000 0.251 374 I C 1.634 177.713 176.117 -0.063 0.000 1.133 374 I CA 1.812 63.062 61.300 -0.084 0.000 1.413 374 I CB -0.363 37.579 38.000 -0.097 0.000 1.073 374 I HN 0.334 nan 8.210 nan 0.000 0.424 375 G N -0.405 108.327 108.800 -0.113 0.000 2.920 375 G HA2 -0.053 3.910 3.960 0.003 0.000 0.208 375 G HA3 -0.053 3.910 3.960 0.003 0.000 0.208 375 G C 1.071 176.039 174.900 0.114 0.000 1.159 375 G CA 0.766 45.866 45.100 -0.000 0.000 0.784 375 G HN 0.444 nan 8.290 nan 0.000 0.535 376 T N -0.426 114.169 114.554 0.069 0.000 3.010 376 T HA 0.373 4.725 4.350 0.003 0.000 0.257 376 T C 1.596 176.328 174.700 0.054 0.000 1.020 376 T CA 0.481 62.635 62.100 0.090 0.000 0.938 376 T CB 0.627 69.549 68.868 0.089 0.000 1.049 376 T HN 0.822 nan 8.240 nan 0.000 0.522 377 G N 2.512 111.331 108.800 0.033 0.000 2.198 377 G HA2 -0.230 3.732 3.960 0.003 0.000 0.257 377 G HA3 -0.230 3.732 3.960 0.003 0.000 0.257 377 G C 0.478 175.389 174.900 0.019 0.000 1.042 377 G CA -0.115 44.999 45.100 0.024 0.000 0.791 377 G HN 0.460 nan 8.290 nan 0.000 0.502 378 Q N -0.396 119.412 119.800 0.013 0.000 2.219 378 Q HA 0.258 4.600 4.340 0.003 0.000 0.209 378 Q C 1.371 177.371 176.000 0.001 0.000 0.854 378 Q CA 0.455 56.264 55.803 0.010 0.000 0.960 378 Q CB 1.133 29.879 28.738 0.013 0.000 1.116 378 Q HN 0.684 nan 8.270 nan 0.000 0.500 379 G N 1.037 109.835 108.800 -0.004 0.000 2.403 379 G HA2 0.321 4.283 3.960 0.003 0.000 0.259 379 G HA3 0.321 4.283 3.960 0.003 0.000 0.259 379 G C -0.392 174.505 174.900 -0.005 0.000 1.244 379 G CA -0.131 44.961 45.100 -0.012 0.000 0.849 379 G HN 0.042 nan 8.290 nan 0.000 0.532 380 E N 0.437 120.631 120.200 -0.009 0.000 2.264 380 E HA 0.211 4.563 4.350 0.003 0.000 0.260 380 E C 0.795 177.388 176.600 -0.011 0.000 0.961 380 E CA -0.682 55.715 56.400 -0.006 0.000 0.834 380 E CB 2.272 31.969 29.700 -0.004 0.000 1.230 380 E HN 0.629 nan 8.360 nan 0.000 0.412 381 E N 0.831 121.026 120.200 -0.008 0.000 2.150 381 E HA -0.187 4.165 4.350 0.003 0.000 0.193 381 E C 0.960 177.545 176.600 -0.025 0.000 0.985 381 E CA 1.144 57.537 56.400 -0.012 0.000 0.814 381 E CB 0.232 29.927 29.700 -0.007 0.000 0.752 381 E HN 0.304 nan 8.360 nan 0.000 0.466 382 K N 0.419 120.805 120.400 -0.022 0.000 2.148 382 K HA -0.127 4.195 4.320 0.003 0.000 0.204 382 K C 1.584 178.160 176.600 -0.041 0.000 1.050 382 K CA 1.180 57.451 56.287 -0.027 0.000 0.942 382 K CB 0.018 32.511 32.500 -0.013 0.000 0.724 382 K HN 0.143 nan 8.250 nan 0.000 0.446 383 D N 0.804 121.179 120.400 -0.041 0.000 2.144 383 D HA -0.104 4.538 4.640 0.003 0.000 0.200 383 D C 1.916 178.147 176.300 -0.115 0.000 0.978 383 D CA 0.955 54.918 54.000 -0.061 0.000 0.833 383 D CB 0.012 40.782 40.800 -0.051 0.000 0.961 383 D HN -0.038 nan 8.370 nan 0.000 0.470 384 V N 1.134 120.984 119.914 -0.107 0.000 2.667 384 V HA -0.141 3.981 4.120 0.003 0.000 0.252 384 V C 2.129 178.119 176.094 -0.175 0.000 1.065 384 V CA 1.237 63.442 62.300 -0.159 0.000 1.083 384 V CB -0.420 31.342 31.823 -0.102 0.000 0.692 384 V HN 0.170 nan 8.190 nan 0.000 0.468 385 E N 0.377 120.502 120.200 -0.124 0.000 2.076 385 E HA -0.127 4.225 4.350 0.003 0.000 0.190 385 E C 2.035 178.553 176.600 -0.135 0.000 0.979 385 E CA 0.981 57.313 56.400 -0.113 0.000 0.807 385 E CB -0.194 29.461 29.700 -0.075 0.000 0.761 385 E HN 0.572 nan 8.360 nan 0.000 0.454 386 N N 1.514 120.128 118.700 -0.144 0.000 2.025 386 N HA -0.178 4.564 4.740 0.003 0.000 0.194 386 N C 2.032 177.378 175.510 -0.273 0.000 1.044 386 N CA 0.846 53.777 53.050 -0.199 0.000 0.851 386 N CB -0.597 37.770 38.487 -0.199 0.000 1.036 386 N HN 0.085 nan 8.380 nan 0.000 0.422 387 L N 1.903 122.956 121.223 -0.284 0.000 2.064 387 L HA -0.257 4.085 4.340 0.003 0.000 0.216 387 L C 2.258 178.987 176.870 -0.236 0.000 1.077 387 L CA 2.057 56.718 54.840 -0.297 0.000 0.766 387 L CB -0.931 40.918 42.059 -0.351 0.000 0.890 387 L HN 0.243 nan 8.230 nan 0.000 0.435 388 E N -0.145 119.925 120.200 -0.217 0.000 2.047 388 E HA -0.151 4.201 4.350 0.003 0.000 0.191 388 E C 1.992 178.515 176.600 -0.129 0.000 0.987 388 E CA 1.541 57.842 56.400 -0.165 0.000 0.799 388 E CB -0.492 29.115 29.700 -0.156 0.000 0.752 388 E HN 0.534 nan 8.360 nan 0.000 0.449 389 A N 0.415 123.153 122.820 -0.137 0.000 2.119 389 A HA 0.021 4.343 4.320 0.003 0.000 0.217 389 A C 2.159 179.669 177.584 -0.124 0.000 1.153 389 A CA 0.729 52.699 52.037 -0.112 0.000 0.692 389 A CB -0.490 18.448 19.000 -0.103 0.000 0.799 389 A HN 0.365 nan 8.150 nan 0.000 0.458 390 L N -0.717 120.401 121.223 -0.175 0.000 2.044 390 L HA -0.133 4.209 4.340 0.003 0.000 0.205 390 L C 2.427 179.231 176.870 -0.109 0.000 1.075 390 L CA 0.972 55.700 54.840 -0.187 0.000 0.747 390 L CB -0.545 41.342 42.059 -0.286 0.000 0.903 390 L HN 0.388 nan 8.230 nan 0.000 0.435 391 L N 0.222 121.392 121.223 -0.088 0.000 2.051 391 L HA -0.190 4.152 4.340 0.003 0.000 0.214 391 L C -0.387 176.458 176.870 -0.042 0.000 1.076 391 L CA 1.439 56.248 54.840 -0.052 0.000 0.758 391 L CB -1.993 40.052 42.059 -0.024 0.000 0.890 391 L HN 0.307 nan 8.230 nan 0.000 0.433 392 P HA -0.071 nan 4.420 nan 0.000 0.245 392 P C 1.714 178.999 177.300 -0.024 0.000 1.206 392 P CA 0.976 64.064 63.100 -0.019 0.000 0.781 392 P CB 0.251 31.943 31.700 -0.014 0.000 0.994 393 L N -1.296 119.906 121.223 -0.034 0.000 2.446 393 L HA 0.088 4.430 4.340 0.003 0.000 0.219 393 L C 2.277 179.132 176.870 -0.025 0.000 1.116 393 L CA 0.575 55.399 54.840 -0.026 0.000 0.844 393 L CB -0.140 41.903 42.059 -0.028 0.000 0.970 393 L HN -0.107 nan 8.230 nan 0.000 0.457 394 I N -1.019 119.527 120.570 -0.040 0.000 3.098 394 I HA -0.143 4.029 4.170 0.003 0.000 0.241 394 I C 2.372 178.442 176.117 -0.079 0.000 1.081 394 I CA 0.448 61.717 61.300 -0.052 0.000 1.487 394 I CB -0.183 37.780 38.000 -0.062 0.000 1.366 394 I HN 0.124 nan 8.210 nan 0.000 0.463 395 E N 1.754 121.891 120.200 -0.105 0.000 2.068 395 E HA -0.277 4.075 4.350 0.003 0.000 0.207 395 E C 2.130 178.670 176.600 -0.101 0.000 1.032 395 E CA 2.112 58.416 56.400 -0.160 0.000 0.839 395 E CB -0.484 29.141 29.700 -0.126 0.000 0.758 395 E HN 0.488 nan 8.360 nan 0.000 0.457 396 G N 1.077 109.854 108.800 -0.038 0.000 2.624 396 G HA2 -0.306 3.656 3.960 0.003 0.000 0.221 396 G HA3 -0.306 3.656 3.960 0.003 0.000 0.221 396 G C 0.418 175.302 174.900 -0.026 0.000 1.169 396 G CA 1.559 46.651 45.100 -0.012 0.000 0.771 396 G HN 0.360 nan 8.290 nan 0.000 0.598 397 R N -0.593 119.887 120.500 -0.034 0.000 2.713 397 R HA 0.659 5.001 4.340 0.003 0.000 0.282 397 R C -1.125 175.166 176.300 -0.015 0.000 1.472 397 R CA -0.278 55.809 56.100 -0.022 0.000 1.060 397 R CB 0.961 31.258 30.300 -0.005 0.000 1.237 397 R HN 0.109 nan 8.270 nan 0.000 0.484 398 S N 0.824 116.511 115.700 -0.021 0.000 2.740 398 S HA 0.426 4.898 4.470 0.003 0.000 0.300 398 S C -0.294 174.339 174.600 0.054 0.000 1.147 398 S CA -0.814 57.397 58.200 0.019 0.000 0.871 398 S CB 0.786 63.978 63.200 -0.013 0.000 1.173 398 S HN 0.481 nan 8.310 nan 0.000 0.510 399 F N 1.528 121.445 119.950 -0.055 0.000 2.293 399 F HA 0.162 4.691 4.527 0.003 0.000 0.297 399 F C 0.930 176.694 175.800 -0.060 0.000 1.089 399 F CA 0.138 58.105 58.000 -0.056 0.000 1.377 399 F CB 0.052 39.019 39.000 -0.055 0.000 1.051 399 F HN 0.721 nan 8.300 nan 0.000 0.511 400 C N -2.208 117.074 119.300 -0.030 0.000 3.236 400 C HA 0.529 4.991 4.460 0.003 0.000 0.312 400 C C -1.679 173.263 174.990 -0.080 0.000 1.374 400 C CA -1.586 57.372 59.018 -0.100 0.000 1.455 400 C CB 0.938 28.663 27.740 -0.024 0.000 1.834 400 C HN 0.024 nan 8.230 nan 0.000 0.460 401 P HA -0.093 nan 4.420 nan 0.000 0.219 401 P C 1.788 179.021 177.300 -0.112 0.000 1.146 401 P CA 1.043 64.084 63.100 -0.099 0.000 0.808 401 P CB -0.082 31.607 31.700 -0.020 0.000 0.779 402 L N -0.639 120.571 121.223 -0.022 0.000 2.064 402 L HA -0.306 4.036 4.340 0.003 0.000 0.216 402 L C 2.169 178.982 176.870 -0.094 0.000 1.077 402 L CA 2.035 56.905 54.840 0.049 0.000 0.766 402 L CB -0.793 41.342 42.059 0.127 0.000 0.890 402 L HN -0.034 nan 8.230 nan 0.000 0.435 403 A N -0.392 122.349 122.820 -0.131 0.000 1.902 403 A HA -0.249 4.073 4.320 0.003 0.000 0.217 403 A C 1.852 179.226 177.584 -0.350 0.000 1.181 403 A CA 1.996 53.923 52.037 -0.182 0.000 0.623 403 A CB -0.667 18.254 19.000 -0.131 0.000 0.818 403 A HN 0.572 nan 8.150 nan 0.000 0.443 404 D N 0.327 120.412 120.400 -0.525 0.000 2.097 404 D HA -0.046 4.596 4.640 0.003 0.000 0.197 404 D C 2.213 177.940 176.300 -0.954 0.000 0.984 404 D CA 1.520 54.892 54.000 -1.045 0.000 0.826 404 D CB -0.810 39.015 40.800 -1.626 0.000 0.973 404 D HN 0.413 nan 8.370 nan 0.000 0.460 405 A N 1.167 123.646 122.820 -0.569 0.000 2.009 405 A HA -0.201 4.121 4.320 0.003 0.000 0.222 405 A C 2.278 179.533 177.584 -0.548 0.000 1.175 405 A CA 2.684 54.578 52.037 -0.239 0.000 0.651 405 A CB -0.680 18.333 19.000 0.022 0.000 0.815 405 A HN 0.294 nan 8.150 nan 0.000 0.459 406 A N -0.556 121.820 122.820 -0.740 0.000 1.878 406 A HA 0.147 4.469 4.320 0.003 0.000 0.213 406 A C 2.345 179.770 177.584 -0.266 0.000 1.192 406 A CA 1.732 53.321 52.037 -0.746 0.000 0.619 406 A CB -1.082 17.615 19.000 -0.504 0.000 0.837 406 A HN 1.183 nan 8.150 nan 0.000 0.446 407 V N -3.657 116.119 119.914 -0.231 0.000 2.379 407 V HA -0.163 3.959 4.120 0.003 0.000 0.245 407 V C 2.152 178.296 176.094 0.083 0.000 1.044 407 V CA 1.396 63.648 62.300 -0.080 0.000 1.036 407 V CB -1.221 30.523 31.823 -0.130 0.000 0.664 407 V HN 0.606 nan 8.190 nan 0.000 0.453 408 W N 1.471 122.766 121.300 -0.009 0.000 2.301 408 W HA -0.032 4.630 4.660 0.003 0.000 0.325 408 W C 0.382 176.940 176.519 0.065 0.000 1.250 408 W CA 2.313 59.675 57.345 0.028 0.000 1.261 408 W CB -2.698 26.778 29.460 0.026 0.000 1.157 408 W HN 0.376 nan 8.180 nan 0.000 0.473 409 P HA -0.128 nan 4.420 nan 0.000 0.219 409 P C 1.731 179.172 177.300 0.235 0.000 1.146 409 P CA 1.850 65.093 63.100 0.238 0.000 0.808 409 P CB -0.202 31.626 31.700 0.212 0.000 0.779 410 V N 0.560 120.611 119.914 0.228 0.000 2.488 410 V HA -0.136 3.986 4.120 0.003 0.000 0.246 410 V C 2.788 179.003 176.094 0.202 0.000 1.046 410 V CA 1.451 63.910 62.300 0.266 0.000 1.053 410 V CB -1.082 30.911 31.823 0.284 0.000 0.679 410 V HN 0.112 nan 8.190 nan 0.000 0.458 411 K N 1.010 121.519 120.400 0.182 0.000 1.978 411 K HA -0.163 4.159 4.320 0.003 0.000 0.214 411 K C 2.105 178.809 176.600 0.173 0.000 1.049 411 K CA 1.864 58.240 56.287 0.149 0.000 0.939 411 K CB -0.758 31.858 32.500 0.193 0.000 0.721 411 K HN 0.474 nan 8.250 nan 0.000 0.441 412 G N 0.043 108.977 108.800 0.223 0.000 2.586 412 G HA2 -0.220 3.742 3.960 0.003 0.000 0.215 412 G HA3 -0.220 3.742 3.960 0.003 0.000 0.215 412 G C 1.393 176.531 174.900 0.397 0.000 1.128 412 G CA 1.134 46.407 45.100 0.288 0.000 0.774 412 G HN 0.528 nan 8.290 nan 0.000 0.543 413 S N -0.443 115.464 115.700 0.345 0.000 2.441 413 S HA 0.119 4.591 4.470 0.003 0.000 0.224 413 S C 2.108 177.010 174.600 0.504 0.000 1.043 413 S CA 0.156 58.621 58.200 0.443 0.000 0.948 413 S CB -0.146 63.271 63.200 0.363 0.000 0.810 413 S HN 0.025 nan 8.310 nan 0.000 0.504 414 L N 2.433 123.811 121.223 0.257 0.000 2.046 414 L HA 0.183 4.525 4.340 0.003 0.000 0.208 414 L C 2.675 179.615 176.870 0.116 0.000 1.077 414 L CA 1.579 56.470 54.840 0.085 0.000 0.747 414 L CB -1.194 40.795 42.059 -0.116 0.000 0.896 414 L HN 0.421 nan 8.230 nan 0.000 0.432 415 R N -1.455 119.100 120.500 0.092 0.000 2.339 415 R HA -0.095 4.247 4.340 0.003 0.000 0.199 415 R C 0.752 176.889 176.300 -0.272 0.000 1.018 415 R CA 0.788 56.838 56.100 -0.083 0.000 1.036 415 R CB -0.037 30.191 30.300 -0.120 0.000 0.899 415 R HN 0.529 nan 8.270 nan 0.000 0.473 416 H N -2.157 116.995 119.070 0.136 0.000 3.787 416 H HA 0.099 4.657 4.556 0.004 0.000 0.262 416 H C -0.440 174.610 175.328 -0.465 0.000 1.181 416 H CA 0.108 56.073 56.048 -0.140 0.000 1.159 416 H CB 0.752 30.428 29.762 -0.144 0.000 1.563 416 H HN 0.113 nan 8.280 nan 0.000 0.699 417 F N 0.106 120.193 119.950 0.229 0.000 2.875 417 F HA 0.237 4.765 4.527 0.002 0.000 0.334 417 F C 1.649 177.605 175.800 0.259 0.000 1.228 417 F CA -0.394 57.736 58.000 0.216 0.000 1.094 417 F CB 0.434 39.562 39.000 0.214 0.000 1.239 417 F HN -0.196 nan 8.300 nan 0.000 0.509 418 K N 1.430 122.018 120.400 0.313 0.000 2.218 418 K HA -0.197 4.125 4.320 0.003 0.000 0.205 418 K C 1.435 178.178 176.600 0.238 0.000 1.046 418 K CA 2.270 58.703 56.287 0.244 0.000 0.933 418 K CB -0.034 32.511 32.500 0.074 0.000 0.728 418 K HN 0.371 nan 8.250 nan 0.000 0.454 419 D N -0.346 120.164 120.400 0.184 0.000 2.269 419 D HA -0.187 4.455 4.640 0.003 0.000 0.208 419 D C 1.688 178.078 176.300 0.150 0.000 0.963 419 D CA 0.719 54.798 54.000 0.133 0.000 0.864 419 D CB -0.118 40.735 40.800 0.087 0.000 0.936 419 D HN 0.392 nan 8.370 nan 0.000 0.505 420 Q N -0.761 119.160 119.800 0.203 0.000 2.245 420 Q HA -0.103 4.239 4.340 0.003 0.000 0.201 420 Q C 1.439 177.456 176.000 0.028 0.000 0.955 420 Q CA 0.738 56.608 55.803 0.112 0.000 0.870 420 Q CB 0.075 28.889 28.738 0.126 0.000 0.945 420 Q HN 0.313 nan 8.270 nan 0.000 0.461 421 Y N -0.251 120.088 120.300 0.066 0.000 2.206 421 Y HA -0.133 4.419 4.550 0.004 0.000 0.292 421 Y C 1.916 177.815 175.900 -0.002 0.000 1.123 421 Y CA 0.921 59.029 58.100 0.013 0.000 1.142 421 Y CB -0.078 38.370 38.460 -0.020 0.000 1.006 421 Y HN 0.046 nan 8.280 nan 0.000 0.518 422 L N -0.528 120.804 121.223 0.183 0.000 2.013 422 L HA -0.318 4.024 4.340 0.003 0.000 0.212 422 L C 2.724 179.633 176.870 0.065 0.000 1.073 422 L CA 1.237 56.133 54.840 0.093 0.000 0.753 422 L CB -1.050 41.053 42.059 0.075 0.000 0.890 422 L HN 0.258 nan 8.230 nan 0.000 0.432 423 A N 0.210 123.069 122.820 0.065 0.000 1.881 423 A HA -0.273 4.049 4.320 0.003 0.000 0.219 423 A C 2.143 179.746 177.584 0.032 0.000 1.215 423 A CA 2.236 54.300 52.037 0.044 0.000 0.648 423 A CB -0.910 18.117 19.000 0.044 0.000 0.832 423 A HN 0.286 nan 8.150 nan 0.000 0.455 424 L N -0.637 120.601 121.223 0.024 0.000 2.046 424 L HA -0.107 4.235 4.340 0.003 0.000 0.208 424 L C 3.036 179.917 176.870 0.019 0.000 1.077 424 L CA 1.979 56.828 54.840 0.016 0.000 0.747 424 L CB -1.129 40.929 42.059 -0.001 0.000 0.896 424 L HN 0.437 nan 8.230 nan 0.000 0.432 425 A N -0.409 122.425 122.820 0.023 0.000 1.851 425 A HA -0.239 4.083 4.320 0.003 0.000 0.216 425 A C 2.455 180.049 177.584 0.016 0.000 1.195 425 A CA 1.883 53.931 52.037 0.017 0.000 0.622 425 A CB -0.567 18.445 19.000 0.020 0.000 0.831 425 A HN 0.351 nan 8.150 nan 0.000 0.444 426 R N -0.202 120.310 120.500 0.020 0.000 2.193 426 R HA -0.077 4.265 4.340 0.003 0.000 0.229 426 R C 0.908 177.218 176.300 0.016 0.000 1.110 426 R CA 1.421 57.531 56.100 0.017 0.000 0.988 426 R CB -0.121 30.190 30.300 0.019 0.000 0.871 426 R HN 0.688 nan 8.270 nan 0.000 0.458 427 E N 0.364 120.574 120.200 0.018 0.000 2.499 427 E HA 0.087 4.439 4.350 0.003 0.000 0.199 427 E C -0.539 176.071 176.600 0.017 0.000 1.016 427 E CA -0.259 56.151 56.400 0.017 0.000 0.933 427 E CB 0.664 30.376 29.700 0.019 0.000 1.050 427 E HN -0.039 nan 8.360 nan 0.000 0.462 428 K N 1.467 121.876 120.400 0.016 0.000 3.311 428 K HA -0.223 4.099 4.320 0.003 0.000 0.270 428 K C -0.585 176.027 176.600 0.020 0.000 0.927 428 K CA 0.776 57.072 56.287 0.016 0.000 0.706 428 K CB -1.324 31.185 32.500 0.015 0.000 1.418 428 K HN 0.294 nan 8.250 nan 0.000 0.459 429 R N 0.725 121.238 120.500 0.021 0.000 2.494 429 R HA 0.316 4.659 4.340 0.003 0.000 0.305 429 R C -2.145 174.173 176.300 0.030 0.000 0.959 429 R CA -1.885 54.230 56.100 0.025 0.000 0.864 429 R CB 1.703 32.017 30.300 0.023 0.000 1.159 429 R HN -0.001 nan 8.270 nan 0.000 0.446 430 P HA -0.005 nan 4.420 nan 0.000 0.272 430 P C -0.024 177.310 177.300 0.056 0.000 1.223 430 P CA -0.342 62.792 63.100 0.056 0.000 0.784 430 P CB 0.668 32.403 31.700 0.058 0.000 0.923 431 V N -0.572 119.389 119.914 0.079 0.000 2.901 431 V HA 0.133 4.255 4.120 0.003 0.000 0.307 431 V C -1.906 174.219 176.094 0.051 0.000 1.084 431 V CA -1.385 60.956 62.300 0.068 0.000 1.184 431 V CB -1.172 30.716 31.823 0.108 0.000 0.941 431 V HN 0.507 nan 8.190 nan 0.000 0.493 432 P HA 0.247 nan 4.420 nan 0.000 0.271 432 P C -0.706 176.608 177.300 0.023 0.000 1.220 432 P CA -0.185 62.932 63.100 0.027 0.000 0.768 432 P CB 0.502 32.215 31.700 0.022 0.000 0.848 433 R N 3.871 124.383 120.500 0.021 0.000 2.666 433 R HA 0.347 4.689 4.340 0.003 0.000 0.275 433 R C -1.716 174.593 176.300 0.015 0.000 1.266 433 R CA -1.409 54.699 56.100 0.013 0.000 1.401 433 R CB -0.112 30.195 30.300 0.011 0.000 1.145 433 R HN 0.528 nan 8.270 nan 0.000 0.581 434 P HA 0.174 nan 4.420 nan 0.000 0.279 434 P C -0.257 177.063 177.300 0.032 0.000 1.252 434 P CA -0.455 62.658 63.100 0.023 0.000 0.811 434 P CB 1.138 32.850 31.700 0.020 0.000 1.035 435 S N 0.808 116.537 115.700 0.047 0.000 2.488 435 S HA 0.129 4.601 4.470 0.003 0.000 0.278 435 S C 0.817 175.470 174.600 0.088 0.000 1.259 435 S CA -0.427 57.821 58.200 0.080 0.000 1.061 435 S CB -0.465 62.785 63.200 0.084 0.000 0.910 435 S HN 0.317 nan 8.310 nan 0.000 0.491 436 L N 5.363 126.657 121.223 0.118 0.000 2.642 436 L HA 0.443 4.786 4.340 0.003 0.000 0.233 436 L C 0.316 177.305 176.870 0.198 0.000 1.077 436 L CA 0.154 55.061 54.840 0.111 0.000 0.879 436 L CB 0.011 42.105 42.059 0.059 0.000 1.151 436 L HN 0.815 nan 8.230 nan 0.000 0.495 437 W N 1.090 122.379 121.300 -0.019 0.000 2.516 437 W HA 0.672 5.334 4.660 0.004 0.000 0.343 437 W C -0.265 176.246 176.519 -0.013 0.000 1.094 437 W CA -1.278 56.056 57.345 -0.018 0.000 1.250 437 W CB 0.601 30.048 29.460 -0.022 0.000 1.308 437 W HN -0.152 nan 8.180 nan 0.000 0.588 438 R N 0.000 120.371 120.500 -0.216 0.000 2.786 438 R HA 0.000 4.342 4.340 0.003 0.000 0.208 438 R CA 0.000 55.870 56.100 -0.383 0.000 0.921 438 R CB 0.000 30.181 30.300 -0.198 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535