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 3jq9_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 3 A N 2.418 125.168 122.820 -0.117 0.000 2.462 3 A HA 0.558 4.878 4.320 -0.001 0.000 0.243 3 A C -2.192 175.278 177.584 -0.190 0.000 1.076 3 A CA -0.838 51.090 52.037 -0.181 0.000 0.773 3 A CB -0.393 18.487 19.000 -0.201 0.000 1.010 3 A HN 0.448 nan 8.150 nan 0.000 0.493 4 P HA 0.496 nan 4.420 nan 0.000 0.276 4 P C -0.712 176.553 177.300 -0.059 0.000 1.252 4 P CA -0.171 62.824 63.100 -0.175 0.000 0.802 4 P CB 1.024 32.546 31.700 -0.297 0.000 1.035 5 A N 0.546 123.413 122.820 0.078 0.000 2.371 5 A HA 0.786 5.106 4.320 -0.001 0.000 0.311 5 A C -1.075 176.623 177.584 0.189 0.000 1.068 5 A CA -0.635 51.450 52.037 0.079 0.000 0.744 5 A CB 1.228 20.269 19.000 0.069 0.000 1.239 5 A HN 0.532 nan 8.150 nan 0.000 0.435 6 A N 1.127 124.024 122.820 0.127 0.000 2.393 6 A HA 0.707 5.026 4.320 -0.001 0.000 0.306 6 A C -1.134 176.493 177.584 0.072 0.000 1.050 6 A CA -0.532 51.522 52.037 0.028 0.000 0.724 6 A CB 1.556 20.413 19.000 -0.239 0.000 1.248 6 A HN 1.800 nan 8.150 nan 0.000 0.424 7 V N 3.233 123.184 119.914 0.061 0.000 2.398 7 V HA 0.637 4.757 4.120 -0.001 0.000 0.286 7 V C -0.902 175.195 176.094 0.006 0.000 1.026 7 V CA -0.271 62.075 62.300 0.075 0.000 0.868 7 V CB 1.497 33.385 31.823 0.108 0.000 0.982 7 V HN 0.738 nan 8.190 nan 0.000 0.443 8 V N 6.033 125.969 119.914 0.036 0.000 2.444 8 V HA 0.473 4.593 4.120 -0.001 0.000 0.294 8 V C 0.314 176.449 176.094 0.069 0.000 1.022 8 V CA -0.385 61.925 62.300 0.016 0.000 0.850 8 V CB 2.170 34.001 31.823 0.013 0.000 0.992 8 V HN 1.008 nan 8.190 nan 0.000 0.426 9 T N 0.867 115.432 114.554 0.019 0.000 2.904 9 T HA 0.538 4.888 4.350 -0.001 0.000 0.290 9 T C 0.881 175.716 174.700 0.224 0.000 1.018 9 T CA 0.280 62.408 62.100 0.047 0.000 1.075 9 T CB 1.332 70.076 68.868 -0.207 0.000 0.986 9 T HN 1.939 nan 8.240 nan 0.000 0.523 10 G N 1.008 110.125 108.800 0.529 0.000 2.334 10 G HA2 0.094 4.053 3.960 -0.001 0.000 0.279 10 G HA3 0.094 4.053 3.960 -0.001 0.000 0.279 10 G C 0.508 175.512 174.900 0.173 0.000 0.918 10 G CA -0.066 45.211 45.100 0.296 0.000 1.314 10 G HN 1.621 nan 8.290 nan 0.000 0.463 11 A N -0.081 122.839 122.820 0.167 0.000 2.571 11 A HA 0.781 5.101 4.320 -0.001 0.000 0.274 11 A C 2.058 179.683 177.584 0.068 0.000 1.196 11 A CA 1.100 53.197 52.037 0.101 0.000 0.957 11 A CB 0.084 19.144 19.000 0.099 0.000 1.150 11 A HN 1.808 nan 8.150 nan 0.000 0.539 12 A N 0.493 123.356 122.820 0.072 0.000 1.902 12 A HA 0.071 4.390 4.320 -0.001 0.000 0.217 12 A C 1.202 178.789 177.584 0.006 0.000 1.181 12 A CA 1.201 53.248 52.037 0.016 0.000 0.623 12 A CB -0.003 18.998 19.000 0.002 0.000 0.818 12 A HN 0.430 nan 8.150 nan 0.000 0.443 13 K N -2.562 117.853 120.400 0.025 0.000 2.433 13 K HA 0.586 4.905 4.320 -0.001 0.000 0.252 13 K C 0.009 176.617 176.600 0.014 0.000 1.015 13 K CA -1.018 55.277 56.287 0.014 0.000 0.860 13 K CB 1.882 34.392 32.500 0.016 0.000 1.359 13 K HN 0.274 nan 8.250 nan 0.000 0.452 14 R N -0.365 120.136 120.500 0.003 0.000 3.835 14 R HA -0.311 4.029 4.340 -0.001 0.000 0.455 14 R C 1.636 177.932 176.300 -0.006 0.000 0.241 14 R CA 1.671 57.768 56.100 -0.006 0.000 1.439 14 R CB -1.522 28.771 30.300 -0.011 0.000 0.987 14 R HN 0.649 nan 8.270 nan 0.000 0.570 15 I N 0.354 120.916 120.570 -0.013 0.000 2.286 15 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 15 I C 2.479 178.594 176.117 -0.004 0.000 1.115 15 I CA 1.811 63.102 61.300 -0.015 0.000 1.392 15 I CB -0.681 37.302 38.000 -0.029 0.000 1.065 15 I HN 0.773 nan 8.210 nan 0.000 0.418 16 G N 0.566 109.371 108.800 0.008 0.000 2.422 16 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 16 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 16 G C 1.781 176.693 174.900 0.020 0.000 1.146 16 G CA 0.555 45.668 45.100 0.021 0.000 0.769 16 G HN 0.271 nan 8.290 nan 0.000 0.547 17 R N 0.448 120.958 120.500 0.017 0.000 2.080 17 R HA -0.027 4.312 4.340 -0.001 0.000 0.236 17 R C 2.933 179.237 176.300 0.005 0.000 1.137 17 R CA 1.594 57.700 56.100 0.010 0.000 0.943 17 R CB -0.453 29.848 30.300 0.002 0.000 0.846 17 R HN 0.271 nan 8.270 nan 0.000 0.431 18 A N 0.835 123.657 122.820 0.003 0.000 1.940 18 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 18 A C 2.159 179.747 177.584 0.006 0.000 1.176 18 A CA 1.629 53.669 52.037 0.004 0.000 0.631 18 A CB -0.567 18.433 19.000 -0.000 0.000 0.814 18 A HN 0.403 nan 8.150 nan 0.000 0.446 19 I N -0.542 120.028 120.570 -0.000 0.000 2.252 19 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 19 I C 2.956 179.067 176.117 -0.011 0.000 1.102 19 I CA 1.002 62.296 61.300 -0.010 0.000 1.385 19 I CB -0.316 37.671 38.000 -0.021 0.000 1.064 19 I HN 0.356 nan 8.210 nan 0.000 0.414 20 A N 0.404 123.225 122.820 0.002 0.000 1.873 20 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 20 A C 2.446 180.056 177.584 0.044 0.000 1.186 20 A CA 1.525 53.572 52.037 0.016 0.000 0.616 20 A CB -0.983 18.032 19.000 0.024 0.000 0.823 20 A HN 0.202 nan 8.150 nan 0.000 0.442 21 V N 0.199 120.132 119.914 0.031 0.000 2.282 21 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 21 V C 2.578 178.725 176.094 0.090 0.000 1.057 21 V CA 2.593 64.921 62.300 0.047 0.000 1.032 21 V CB -0.616 31.221 31.823 0.022 0.000 0.645 21 V HN 0.658 nan 8.190 nan 0.000 0.447 22 K N -0.675 119.761 120.400 0.060 0.000 2.148 22 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 22 K C 2.078 178.727 176.600 0.083 0.000 1.050 22 K CA 1.107 57.431 56.287 0.063 0.000 0.942 22 K CB -0.132 32.391 32.500 0.039 0.000 0.724 22 K HN 0.377 nan 8.250 nan 0.000 0.446 23 L N -0.119 121.143 121.223 0.065 0.000 2.093 23 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 23 L C 2.647 179.650 176.870 0.221 0.000 1.085 23 L CA 1.077 55.961 54.840 0.072 0.000 0.755 23 L CB -0.493 41.479 42.059 -0.145 0.000 0.904 23 L HN 0.404 nan 8.230 nan 0.000 0.435 24 H N 0.342 119.458 119.070 0.077 0.000 2.326 24 H HA -0.165 4.390 4.556 -0.000 0.000 0.301 24 H C 2.109 177.469 175.328 0.053 0.000 1.081 24 H CA 1.787 57.874 56.048 0.065 0.000 1.334 24 H CB 0.246 30.026 29.762 0.030 0.000 1.385 24 H HN 0.403 nan 8.280 nan 0.000 0.504 25 Q N -0.372 119.498 119.800 0.117 0.000 2.181 25 Q HA -0.105 4.235 4.340 -0.001 0.000 0.205 25 Q C 2.173 178.176 176.000 0.005 0.000 0.980 25 Q CA 1.925 57.755 55.803 0.046 0.000 0.862 25 Q CB 0.098 28.881 28.738 0.075 0.000 0.905 25 Q HN 0.442 nan 8.270 nan 0.000 0.429 26 T N -1.268 113.317 114.554 0.052 0.000 2.867 26 T HA -0.024 4.326 4.350 -0.001 0.000 0.268 26 T C 1.238 175.910 174.700 -0.047 0.000 1.057 26 T CA 1.280 63.412 62.100 0.053 0.000 1.136 26 T CB 0.011 68.989 68.868 0.183 0.000 0.874 26 T HN 0.598 nan 8.240 nan 0.000 0.466 27 G N -0.457 108.287 108.800 -0.094 0.000 2.200 27 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.145 27 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.145 27 G C -0.205 174.533 174.900 -0.269 0.000 1.021 27 G CA -0.804 44.163 45.100 -0.221 0.000 0.720 27 G HN 0.448 nan 8.290 nan 0.000 0.494 28 Y N 1.174 121.368 120.300 -0.176 0.000 2.304 28 Y HA 0.598 5.148 4.550 -0.001 0.000 0.327 28 Y C 1.384 177.160 175.900 -0.207 0.000 1.209 28 Y CA -0.238 57.766 58.100 -0.161 0.000 1.299 28 Y CB 0.704 39.111 38.460 -0.088 0.000 1.249 28 Y HN 0.024 nan 8.280 nan 0.000 0.519 29 R N 2.364 122.761 120.500 -0.172 0.000 2.265 29 R HA 0.448 4.787 4.340 -0.001 0.000 0.314 29 R C -0.976 175.088 176.300 -0.392 0.000 1.053 29 R CA -0.719 55.075 56.100 -0.509 0.000 0.931 29 R CB 0.704 30.252 30.300 -1.255 0.000 1.024 29 R HN 0.504 nan 8.270 nan 0.000 0.457 30 V N 0.239 120.104 119.914 -0.081 0.000 2.667 30 V HA 0.585 4.705 4.120 -0.001 0.000 0.308 30 V C -0.129 176.176 176.094 0.351 0.000 1.048 30 V CA -0.887 61.494 62.300 0.136 0.000 0.928 30 V CB 2.080 33.973 31.823 0.117 0.000 1.004 30 V HN 0.372 nan 8.190 nan 0.000 0.444 31 V N 5.417 125.521 119.914 0.318 0.000 2.347 31 V HA 0.446 4.566 4.120 -0.001 0.000 0.280 31 V C 0.095 176.309 176.094 0.201 0.000 1.021 31 V CA -0.265 62.202 62.300 0.278 0.000 0.847 31 V CB 1.085 33.056 31.823 0.247 0.000 0.990 31 V HN 0.800 nan 8.190 nan 0.000 0.444 32 I N 5.522 126.204 120.570 0.187 0.000 2.256 32 I HA 0.226 4.396 4.170 -0.001 0.000 0.294 32 I C 0.624 176.891 176.117 0.251 0.000 1.127 32 I CA -0.175 61.230 61.300 0.175 0.000 1.247 32 I CB -0.056 38.010 38.000 0.110 0.000 1.460 32 I HN 0.671 nan 8.210 nan 0.000 0.511 33 H N 7.883 127.048 119.070 0.158 0.000 2.732 33 H HA 0.216 4.772 4.556 -0.001 0.000 0.351 33 H C -1.334 174.137 175.328 0.238 0.000 1.090 33 H CA 0.125 56.266 56.048 0.154 0.000 1.431 33 H CB 0.880 30.688 29.762 0.077 0.000 1.447 33 H HN 0.581 nan 8.280 nan 0.000 0.582 34 Y N 2.108 122.029 120.300 -0.632 0.000 2.677 34 Y HA 0.314 4.864 4.550 -0.001 0.000 0.334 34 Y C -0.274 175.350 175.900 -0.460 0.000 1.154 34 Y CA -0.948 56.900 58.100 -0.421 0.000 1.070 34 Y CB 1.121 39.486 38.460 -0.158 0.000 1.294 34 Y HN 0.660 nan 8.280 nan 0.000 0.475 35 H N -0.402 118.541 119.070 -0.211 0.000 2.162 35 H HA 0.351 4.907 4.556 -0.001 0.000 0.228 35 H C 0.556 175.884 175.328 -0.001 0.000 0.941 35 H CA 1.144 57.079 56.048 -0.187 0.000 1.213 35 H CB 0.213 29.950 29.762 -0.041 0.000 1.318 35 H HN 0.639 nan 8.280 nan 0.000 0.496 36 N N 0.152 118.845 118.700 -0.012 0.000 2.349 36 N HA 0.031 4.771 4.740 -0.001 0.000 0.180 36 N C 0.127 175.694 175.510 0.096 0.000 1.024 36 N CA 0.768 53.799 53.050 -0.033 0.000 0.869 36 N CB 0.008 38.505 38.487 0.016 0.000 1.022 36 N HN 0.106 nan 8.380 nan 0.000 0.433 37 S N 1.584 117.360 115.700 0.127 0.000 3.716 37 S HA 0.240 4.710 4.470 -0.001 0.000 0.254 37 S C 1.234 175.779 174.600 -0.091 0.000 1.209 37 S CA -0.221 58.002 58.200 0.038 0.000 1.026 37 S CB 0.076 63.294 63.200 0.031 0.000 1.625 37 S HN 0.342 nan 8.310 nan 0.000 0.500 38 A N 2.252 125.001 122.820 -0.118 0.000 1.898 38 A HA -0.053 4.267 4.320 -0.001 0.000 0.214 38 A C 2.040 179.414 177.584 -0.350 0.000 1.183 38 A CA 0.948 52.752 52.037 -0.389 0.000 0.622 38 A CB -0.356 18.598 19.000 -0.076 0.000 0.824 38 A HN 0.624 nan 8.150 nan 0.000 0.444 39 E N -0.237 119.857 120.200 -0.176 0.000 2.106 39 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 39 E C 1.993 178.512 176.600 -0.135 0.000 0.984 39 E CA 0.969 57.291 56.400 -0.130 0.000 0.806 39 E CB -0.186 29.469 29.700 -0.076 0.000 0.750 39 E HN 0.556 nan 8.360 nan 0.000 0.458 40 A N 0.469 123.208 122.820 -0.135 0.000 2.016 40 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 40 A C 2.232 179.728 177.584 -0.146 0.000 1.162 40 A CA 1.190 53.161 52.037 -0.110 0.000 0.662 40 A CB -0.329 18.628 19.000 -0.071 0.000 0.812 40 A HN 0.355 nan 8.150 nan 0.000 0.450 41 A N 0.046 122.711 122.820 -0.259 0.000 1.929 41 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 41 A C 2.248 179.692 177.584 -0.233 0.000 1.176 41 A CA 1.803 53.657 52.037 -0.304 0.000 0.628 41 A CB -0.978 17.603 19.000 -0.698 0.000 0.816 41 A HN 1.001 nan 8.150 nan 0.000 0.444 42 V N -2.796 116.972 119.914 -0.243 0.000 2.488 42 V HA -0.094 4.025 4.120 -0.001 0.000 0.246 42 V C 2.327 178.364 176.094 -0.095 0.000 1.046 42 V CA 2.278 64.490 62.300 -0.145 0.000 1.053 42 V CB -1.081 30.665 31.823 -0.129 0.000 0.679 42 V HN 0.427 nan 8.190 nan 0.000 0.458 43 S N 0.657 116.300 115.700 -0.095 0.000 2.382 43 S HA -0.166 4.304 4.470 -0.001 0.000 0.228 43 S C 1.895 176.458 174.600 -0.062 0.000 1.027 43 S CA 2.000 60.159 58.200 -0.068 0.000 0.991 43 S CB -0.525 62.638 63.200 -0.063 0.000 0.823 43 S HN 0.629 nan 8.310 nan 0.000 0.469 44 L N 1.796 122.977 121.223 -0.070 0.000 2.056 44 L HA 0.202 4.541 4.340 -0.001 0.000 0.207 44 L C 2.467 179.293 176.870 -0.072 0.000 1.078 44 L CA 2.082 56.883 54.840 -0.065 0.000 0.749 44 L CB -1.204 40.820 42.059 -0.058 0.000 0.901 44 L HN 0.285 nan 8.230 nan 0.000 0.433 45 A N -0.725 122.059 122.820 -0.060 0.000 1.940 45 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 45 A C 1.999 179.558 177.584 -0.041 0.000 1.176 45 A CA 1.898 53.910 52.037 -0.042 0.000 0.631 45 A CB -0.848 18.143 19.000 -0.015 0.000 0.814 45 A HN 0.559 nan 8.150 nan 0.000 0.446 46 D N -0.250 120.126 120.400 -0.040 0.000 2.078 46 D HA -0.146 4.494 4.640 -0.001 0.000 0.193 46 D C 1.945 178.225 176.300 -0.034 0.000 0.990 46 D CA 1.558 55.541 54.000 -0.029 0.000 0.827 46 D CB -0.473 40.310 40.800 -0.029 0.000 0.975 46 D HN 0.617 nan 8.370 nan 0.000 0.451 47 E N 0.127 120.300 120.200 -0.046 0.000 2.118 47 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 47 E C 2.343 178.899 176.600 -0.073 0.000 0.992 47 E CA 0.478 56.850 56.400 -0.047 0.000 0.804 47 E CB -0.067 29.605 29.700 -0.047 0.000 0.741 47 E HN 0.288 nan 8.360 nan 0.000 0.458 48 L N 0.846 121.983 121.223 -0.144 0.000 2.217 48 L HA -0.102 4.238 4.340 -0.001 0.000 0.211 48 L C 1.983 178.766 176.870 -0.145 0.000 1.107 48 L CA 0.530 55.174 54.840 -0.327 0.000 0.783 48 L CB -0.211 41.520 42.059 -0.547 0.000 0.919 48 L HN 0.124 nan 8.230 nan 0.000 0.442 49 N N -0.075 118.600 118.700 -0.041 0.000 2.395 49 N HA -0.101 4.639 4.740 -0.001 0.000 0.175 49 N C 1.701 177.235 175.510 0.041 0.000 1.029 49 N CA 0.610 53.682 53.050 0.036 0.000 0.897 49 N CB 0.212 38.724 38.487 0.041 0.000 0.991 49 N HN 0.266 nan 8.380 nan 0.000 0.441 50 K N 1.165 121.576 120.400 0.019 0.000 2.097 50 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 50 K C 1.759 178.381 176.600 0.038 0.000 1.049 50 K CA 1.166 57.466 56.287 0.022 0.000 0.933 50 K CB 0.178 32.682 32.500 0.008 0.000 0.717 50 K HN -0.018 nan 8.250 nan 0.000 0.442 51 E N 0.458 120.691 120.200 0.057 0.000 2.016 51 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 51 E C -0.205 176.458 176.600 0.104 0.000 0.985 51 E CA 1.282 57.738 56.400 0.093 0.000 0.802 51 E CB 0.344 30.136 29.700 0.155 0.000 0.762 51 E HN 0.051 nan 8.360 nan 0.000 0.448 52 R N 0.154 120.746 120.500 0.153 0.000 2.502 52 R HA 0.417 4.756 4.340 -0.001 0.000 0.300 52 R C -0.995 175.371 176.300 0.109 0.000 0.984 52 R CA -0.499 55.667 56.100 0.111 0.000 0.882 52 R CB 2.111 32.458 30.300 0.080 0.000 1.180 52 R HN -0.033 nan 8.270 nan 0.000 0.444 53 S N 2.074 117.817 115.700 0.071 0.000 2.533 53 S HA 0.027 4.497 4.470 -0.001 0.000 0.282 53 S C 0.336 174.989 174.600 0.089 0.000 1.304 53 S CA -0.193 58.049 58.200 0.069 0.000 1.063 53 S CB 0.095 63.325 63.200 0.049 0.000 0.881 53 S HN 0.782 nan 8.310 nan 0.000 0.493 54 N N 0.332 119.098 118.700 0.109 0.000 2.738 54 N HA -0.168 4.571 4.740 -0.001 0.000 0.249 54 N C 0.310 175.960 175.510 0.233 0.000 1.047 54 N CA 0.756 53.901 53.050 0.158 0.000 0.707 54 N CB -1.518 37.048 38.487 0.131 0.000 0.937 54 N HN 0.769 nan 8.380 nan 0.000 0.545 55 T N -4.448 110.237 114.554 0.218 0.000 3.043 55 T HA 0.619 4.969 4.350 -0.001 0.000 0.272 55 T C 0.237 175.065 174.700 0.214 0.000 0.990 55 T CA 0.264 62.461 62.100 0.162 0.000 0.897 55 T CB 0.915 69.894 68.868 0.186 0.000 1.111 55 T HN 0.483 nan 8.240 nan 0.000 0.529 56 A N 1.285 124.290 122.820 0.307 0.000 2.486 56 A HA 0.811 5.131 4.320 -0.001 0.000 0.300 56 A C -0.854 176.891 177.584 0.267 0.000 1.048 56 A CA -0.813 51.400 52.037 0.292 0.000 0.696 56 A CB 1.825 20.878 19.000 0.088 0.000 1.278 56 A HN 0.899 nan 8.150 nan 0.000 0.405 57 V N -0.022 120.045 119.914 0.255 0.000 3.007 57 V HA 0.905 5.024 4.120 -0.001 0.000 0.311 57 V C 0.044 176.213 176.094 0.125 0.000 1.120 57 V CA -0.628 61.746 62.300 0.122 0.000 0.980 57 V CB 0.968 32.791 31.823 -0.001 0.000 1.033 57 V HN 1.690 nan 8.190 nan 0.000 0.429 58 V N -0.365 119.614 119.914 0.109 0.000 2.837 58 V HA 0.878 4.998 4.120 -0.001 0.000 0.310 58 V C -0.025 176.186 176.094 0.196 0.000 1.059 58 V CA -0.405 62.001 62.300 0.176 0.000 1.004 58 V CB 1.309 33.229 31.823 0.161 0.000 1.045 58 V HN 1.633 nan 8.190 nan 0.000 0.465 59 C N 4.263 123.711 119.300 0.246 0.000 3.140 59 C HA 0.331 4.791 4.460 -0.001 0.000 0.374 59 C C -0.534 174.364 174.990 -0.154 0.000 1.055 59 C CA -0.383 58.692 59.018 0.095 0.000 1.315 59 C CB 0.504 28.316 27.740 0.120 0.000 1.732 59 C HN 1.098 nan 8.230 nan 0.000 0.532 60 Q N 2.966 122.514 119.800 -0.420 0.000 2.314 60 Q HA 0.660 5.000 4.340 -0.001 0.000 0.258 60 Q C -0.303 175.509 176.000 -0.314 0.000 0.954 60 Q CA 0.506 55.804 55.803 -0.842 0.000 0.890 60 Q CB 1.674 29.908 28.738 -0.840 0.000 1.210 60 Q HN 1.041 nan 8.270 nan 0.000 0.410 61 A N 3.769 126.457 122.820 -0.219 0.000 2.577 61 A HA 0.297 4.616 4.320 -0.001 0.000 0.297 61 A C -1.557 176.166 177.584 0.232 0.000 1.060 61 A CA -0.780 51.300 52.037 0.073 0.000 0.697 61 A CB 1.409 20.516 19.000 0.179 0.000 1.281 61 A HN 0.656 nan 8.150 nan 0.000 0.402 62 D N 1.695 122.212 120.400 0.195 0.000 2.280 62 D HA 0.462 5.102 4.640 -0.001 0.000 0.243 62 D C 0.407 176.721 176.300 0.023 0.000 1.129 62 D CA -0.051 54.014 54.000 0.108 0.000 0.848 62 D CB 1.021 41.920 40.800 0.166 0.000 1.107 62 D HN 0.403 nan 8.370 nan 0.000 0.471 63 L N 2.582 123.776 121.223 -0.047 0.000 2.628 63 L HA 0.115 4.455 4.340 -0.001 0.000 0.229 63 L C 0.751 177.607 176.870 -0.024 0.000 1.137 63 L CA -0.014 54.814 54.840 -0.021 0.000 0.909 63 L CB 0.111 42.157 42.059 -0.022 0.000 1.137 63 L HN 0.258 nan 8.230 nan 0.000 0.470 64 T N 0.947 115.477 114.554 -0.041 0.000 2.908 64 T HA -0.067 4.282 4.350 -0.001 0.000 0.301 64 T C 0.466 175.174 174.700 0.013 0.000 1.019 64 T CA -0.014 62.081 62.100 -0.009 0.000 1.152 64 T CB 0.179 69.046 68.868 -0.001 0.000 0.966 64 T HN 0.126 nan 8.240 nan 0.000 0.540 65 N N 2.471 121.183 118.700 0.021 0.000 2.412 65 N HA 0.178 4.917 4.740 -0.001 0.000 0.258 65 N C -0.147 175.380 175.510 0.027 0.000 1.236 65 N CA 0.403 53.470 53.050 0.027 0.000 0.882 65 N CB 0.248 38.752 38.487 0.028 0.000 1.066 65 N HN 0.816 nan 8.380 nan 0.000 0.465 66 S N 1.756 117.473 115.700 0.028 0.000 2.683 66 S HA 0.308 4.778 4.470 -0.001 0.000 0.269 66 S C 0.068 174.684 174.600 0.027 0.000 1.165 66 S CA -0.891 57.324 58.200 0.026 0.000 0.840 66 S CB 0.418 63.633 63.200 0.025 0.000 1.169 66 S HN 0.506 nan 8.310 nan 0.000 0.490 67 N N -0.400 118.314 118.700 0.023 0.000 2.463 67 N HA 0.112 4.852 4.740 -0.001 0.000 0.181 67 N C 1.124 176.646 175.510 0.019 0.000 1.078 67 N CA 0.675 53.738 53.050 0.022 0.000 0.902 67 N CB 0.232 38.730 38.487 0.018 0.000 0.970 67 N HN 0.396 nan 8.380 nan 0.000 0.451 68 V N 0.280 120.205 119.914 0.018 0.000 3.650 68 V HA 0.151 4.270 4.120 -0.001 0.000 0.271 68 V C 1.489 177.592 176.094 0.015 0.000 1.281 68 V CA 0.165 62.474 62.300 0.015 0.000 1.120 68 V CB -0.061 31.771 31.823 0.015 0.000 0.856 68 V HN 0.219 nan 8.190 nan 0.000 0.443 69 L N 1.793 123.027 121.223 0.019 0.000 2.017 69 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 69 L C -0.271 176.604 176.870 0.008 0.000 1.073 69 L CA 2.551 57.402 54.840 0.018 0.000 0.745 69 L CB -1.509 40.565 42.059 0.025 0.000 0.894 69 L HN 0.243 nan 8.230 nan 0.000 0.432 70 P HA -0.228 nan 4.420 nan 0.000 0.216 70 P C 1.521 178.810 177.300 -0.018 0.000 1.154 70 P CA 2.234 65.328 63.100 -0.009 0.000 0.865 70 P CB -0.223 31.477 31.700 0.000 0.000 0.789 71 A N -1.069 121.746 122.820 -0.008 0.000 1.898 71 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 71 A C 2.371 179.952 177.584 -0.005 0.000 1.181 71 A CA 2.002 54.033 52.037 -0.009 0.000 0.620 71 A CB -1.463 17.534 19.000 -0.004 0.000 0.819 71 A HN 0.108 nan 8.150 nan 0.000 0.442 72 S N -0.741 114.961 115.700 0.003 0.000 2.359 72 S HA -0.218 4.252 4.470 -0.001 0.000 0.224 72 S C 1.966 176.568 174.600 0.004 0.000 1.035 72 S CA 1.599 59.806 58.200 0.011 0.000 1.018 72 S CB -0.679 62.533 63.200 0.021 0.000 0.876 72 S HN 0.728 nan 8.310 nan 0.000 0.448 73 C N 1.160 120.453 119.300 -0.012 0.000 2.440 73 C HA -0.004 4.455 4.460 -0.001 0.000 0.278 73 C C 2.672 177.651 174.990 -0.020 0.000 1.295 73 C CA 0.477 59.478 59.018 -0.028 0.000 1.738 73 C CB -1.186 26.526 27.740 -0.048 0.000 1.987 73 C HN 0.688 nan 8.230 nan 0.000 0.492 74 E N 1.190 121.375 120.200 -0.025 0.000 2.085 74 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 74 E C 2.042 178.638 176.600 -0.007 0.000 0.994 74 E CA 1.617 58.001 56.400 -0.026 0.000 0.801 74 E CB -0.121 29.554 29.700 -0.041 0.000 0.743 74 E HN 0.575 nan 8.360 nan 0.000 0.453 75 E N 0.867 121.068 120.200 0.001 0.000 2.058 75 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 75 E C 1.873 178.495 176.600 0.037 0.000 0.997 75 E CA 1.649 58.057 56.400 0.014 0.000 0.801 75 E CB -0.366 29.342 29.700 0.014 0.000 0.746 75 E HN 0.443 nan 8.360 nan 0.000 0.450 76 I N 0.322 120.918 120.570 0.043 0.000 2.226 76 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 76 I C 2.014 178.187 176.117 0.095 0.000 1.100 76 I CA 0.666 62.005 61.300 0.066 0.000 1.374 76 I CB -0.296 37.725 38.000 0.036 0.000 1.057 76 I HN 0.201 nan 8.210 nan 0.000 0.413 77 I N 0.804 121.432 120.570 0.098 0.000 2.315 77 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 77 I C 2.031 178.276 176.117 0.213 0.000 1.117 77 I CA 1.540 62.946 61.300 0.177 0.000 1.404 77 I CB -1.454 36.636 38.000 0.150 0.000 1.071 77 I HN 0.311 nan 8.210 nan 0.000 0.419 78 N N 0.701 119.465 118.700 0.107 0.000 2.331 78 N HA -0.075 4.664 4.740 -0.001 0.000 0.180 78 N C 1.995 177.569 175.510 0.105 0.000 1.019 78 N CA 0.879 53.983 53.050 0.089 0.000 0.881 78 N CB -0.180 38.314 38.487 0.011 0.000 0.972 78 N HN 0.187 nan 8.380 nan 0.000 0.435 79 S N -0.188 115.559 115.700 0.078 0.000 2.382 79 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 79 S C 2.220 176.820 174.600 -0.001 0.000 1.027 79 S CA 0.732 58.951 58.200 0.032 0.000 0.991 79 S CB -0.505 62.716 63.200 0.035 0.000 0.823 79 S HN 0.536 nan 8.310 nan 0.000 0.469 80 C N 0.758 120.111 119.300 0.088 0.000 2.446 80 C HA 0.006 4.465 4.460 -0.001 0.000 0.277 80 C C 2.191 177.213 174.990 0.054 0.000 1.275 80 C CA 0.430 59.504 59.018 0.093 0.000 1.727 80 C CB -1.575 26.295 27.740 0.216 0.000 2.010 80 C HN 0.568 nan 8.230 nan 0.000 0.486 81 F N 0.594 120.558 119.950 0.024 0.000 2.502 81 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 81 F C 2.648 178.435 175.800 -0.023 0.000 1.111 81 F CA 1.338 59.349 58.000 0.019 0.000 1.445 81 F CB -0.342 38.661 39.000 0.005 0.000 1.081 81 F HN 0.225 nan 8.300 nan 0.000 0.558 82 R N -0.435 120.119 120.500 0.090 0.000 2.128 82 R HA 0.083 4.423 4.340 -0.001 0.000 0.211 82 R C 2.252 178.487 176.300 -0.107 0.000 1.067 82 R CA 0.947 57.050 56.100 0.006 0.000 1.010 82 R CB -0.185 30.112 30.300 -0.005 0.000 0.922 82 R HN 0.198 nan 8.270 nan 0.000 0.457 83 A N -0.229 122.417 122.820 -0.291 0.000 1.898 83 A HA 0.008 4.327 4.320 -0.001 0.000 0.214 83 A C 1.288 178.558 177.584 -0.522 0.000 1.183 83 A CA 0.866 52.547 52.037 -0.594 0.000 0.622 83 A CB -0.098 18.204 19.000 -1.163 0.000 0.824 83 A HN 0.375 nan 8.150 nan 0.000 0.444 84 F N -2.181 117.771 119.950 0.002 0.000 2.746 84 F HA 0.388 4.915 4.527 -0.000 0.000 0.320 84 F C 1.681 177.439 175.800 -0.071 0.000 1.097 84 F CA 0.274 58.257 58.000 -0.029 0.000 1.195 84 F CB 0.718 39.699 39.000 -0.032 0.000 1.056 84 F HN 0.340 nan 8.300 nan 0.000 0.562 85 G N 2.185 111.008 108.800 0.040 0.000 2.168 85 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.263 85 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.263 85 G C 0.151 174.946 174.900 -0.175 0.000 0.977 85 G CA 0.441 45.544 45.100 0.006 0.000 0.659 85 G HN 0.550 nan 8.290 nan 0.000 0.533 86 R N -2.301 117.939 120.500 -0.433 0.000 2.690 86 R HA 0.646 4.986 4.340 -0.001 0.000 0.269 86 R C -1.560 174.269 176.300 -0.785 0.000 1.037 86 R CA -0.492 55.151 56.100 -0.761 0.000 0.877 86 R CB 0.800 30.933 30.300 -0.280 0.000 1.255 86 R HN 0.603 nan 8.270 nan 0.000 0.467 87 C N 1.886 120.710 119.300 -0.792 0.000 2.432 87 C HA 0.449 4.908 4.460 -0.001 0.000 0.334 87 C C 0.027 175.088 174.990 0.118 0.000 1.155 87 C CA -0.355 58.572 59.018 -0.151 0.000 1.335 87 C CB 0.930 28.746 27.740 0.127 0.000 1.964 87 C HN 0.963 nan 8.230 nan 0.000 0.444 88 D N 2.154 122.694 120.400 0.233 0.000 2.394 88 D HA 0.166 4.805 4.640 -0.001 0.000 0.226 88 D C 0.005 176.544 176.300 0.398 0.000 0.990 88 D CA 0.944 55.118 54.000 0.289 0.000 0.902 88 D CB 0.952 41.887 40.800 0.225 0.000 1.038 88 D HN 0.367 nan 8.370 nan 0.000 0.499 89 V N 1.716 121.774 119.914 0.239 0.000 2.760 89 V HA 0.330 4.449 4.120 -0.001 0.000 0.309 89 V C -1.098 174.892 176.094 -0.172 0.000 1.077 89 V CA -0.891 61.390 62.300 -0.032 0.000 0.910 89 V CB 2.897 34.634 31.823 -0.143 0.000 1.008 89 V HN -0.013 nan 8.190 nan 0.000 0.424 90 L N 6.104 127.062 121.223 -0.441 0.000 2.333 90 L HA 0.795 5.134 4.340 -0.001 0.000 0.280 90 L C -0.914 175.798 176.870 -0.264 0.000 1.004 90 L CA -0.061 54.561 54.840 -0.363 0.000 0.820 90 L CB 1.931 43.661 42.059 -0.549 0.000 1.247 90 L HN 0.410 nan 8.230 nan 0.000 0.416 91 V N 5.174 124.986 119.914 -0.169 0.000 2.304 91 V HA 0.407 4.526 4.120 -0.001 0.000 0.278 91 V C -0.234 175.801 176.094 -0.099 0.000 1.018 91 V CA -0.692 61.531 62.300 -0.128 0.000 0.814 91 V CB 0.997 32.758 31.823 -0.104 0.000 1.021 91 V HN 0.731 nan 8.190 nan 0.000 0.440 92 N N 3.964 122.605 118.700 -0.098 0.000 2.421 92 N HA 0.073 4.813 4.740 -0.001 0.000 0.260 92 N C 0.721 176.203 175.510 -0.047 0.000 1.173 92 N CA 0.236 53.240 53.050 -0.077 0.000 0.960 92 N CB 0.822 39.266 38.487 -0.071 0.000 1.273 92 N HN 0.772 nan 8.380 nan 0.000 0.497 93 N N 1.443 120.125 118.700 -0.031 0.000 2.516 93 N HA 0.077 4.816 4.740 -0.001 0.000 0.197 93 N C 0.099 175.623 175.510 0.022 0.000 1.064 93 N CA -0.182 52.865 53.050 -0.005 0.000 0.866 93 N CB 0.252 38.742 38.487 0.005 0.000 1.255 93 N HN 0.395 nan 8.380 nan 0.000 0.447 94 A N 0.310 123.152 122.820 0.037 0.000 2.540 94 A HA 0.426 4.746 4.320 -0.001 0.000 0.239 94 A C -0.004 177.619 177.584 0.065 0.000 1.061 94 A CA 0.419 52.502 52.037 0.077 0.000 0.758 94 A CB -0.101 18.971 19.000 0.120 0.000 0.991 94 A HN 0.293 nan 8.150 nan 0.000 0.502 95 S N 0.860 116.615 115.700 0.091 0.000 2.563 95 S HA 0.589 5.058 4.470 -0.001 0.000 0.279 95 S C -0.540 174.154 174.600 0.156 0.000 1.155 95 S CA 0.039 58.312 58.200 0.121 0.000 0.928 95 S CB 0.932 64.219 63.200 0.144 0.000 1.107 95 S HN 2.008 nan 8.310 nan 0.000 0.462 96 A N 3.454 126.372 122.820 0.164 0.000 2.354 96 A HA 0.802 5.121 4.320 -0.001 0.000 0.269 96 A C -0.809 176.899 177.584 0.207 0.000 1.109 96 A CA -0.357 51.784 52.037 0.173 0.000 0.800 96 A CB 0.114 19.181 19.000 0.111 0.000 1.045 96 A HN 1.216 nan 8.150 nan 0.000 0.489 97 F N 3.727 123.658 119.950 -0.031 0.000 2.941 97 F HA 0.552 5.079 4.527 -0.000 0.000 0.359 97 F C -1.316 174.509 175.800 0.043 0.000 1.231 97 F CA -0.485 57.416 58.000 -0.164 0.000 1.089 97 F CB 0.960 39.831 39.000 -0.215 0.000 1.407 97 F HN 0.724 nan 8.300 nan 0.000 0.538 98 Y N 3.377 123.453 120.300 -0.374 0.000 2.656 98 Y HA 0.775 5.325 4.550 -0.001 0.000 0.334 98 Y C -3.272 172.111 175.900 -0.861 0.000 1.179 98 Y CA -3.270 54.546 58.100 -0.473 0.000 1.050 98 Y CB 0.433 38.749 38.460 -0.239 0.000 1.308 98 Y HN 0.156 nan 8.280 nan 0.000 0.456 99 P HA 0.256 nan 4.420 nan 0.000 0.275 99 P C -0.479 176.571 177.300 -0.417 0.000 1.227 99 P CA -0.210 62.182 63.100 -1.181 0.000 0.781 99 P CB 1.020 32.203 31.700 -0.861 0.000 0.906 100 T N -0.302 114.045 114.554 -0.344 0.000 3.226 100 T HA 0.452 4.801 4.350 -0.001 0.000 0.378 100 T C -2.750 171.892 174.700 -0.097 0.000 1.380 100 T CA -2.436 59.585 62.100 -0.131 0.000 1.396 100 T CB -0.108 68.713 68.868 -0.078 0.000 1.044 100 T HN 0.067 nan 8.240 nan 0.000 0.586 101 P HA 0.259 nan 4.420 nan 0.000 0.268 101 P C 0.766 178.052 177.300 -0.023 0.000 1.205 101 P CA -0.543 62.529 63.100 -0.047 0.000 0.771 101 P CB 0.848 32.523 31.700 -0.042 0.000 0.858 102 L N 1.323 122.540 121.223 -0.009 0.000 2.341 102 L HA 0.031 4.371 4.340 -0.001 0.000 0.214 102 L C 0.895 177.764 176.870 -0.003 0.000 1.115 102 L CA 0.687 55.525 54.840 -0.004 0.000 0.820 102 L CB -0.071 41.990 42.059 0.003 0.000 0.944 102 L HN 0.184 nan 8.230 nan 0.000 0.452 114 K N 2.306 122.658 120.400 -0.079 0.000 2.326 114 K HA 0.474 4.794 4.320 -0.001 0.000 0.275 114 K C 0.504 177.093 176.600 -0.019 0.000 1.018 114 K CA 0.344 56.601 56.287 -0.051 0.000 0.962 114 K CB 1.118 33.572 32.500 -0.076 0.000 0.953 114 K HN 0.418 nan 8.250 nan 0.000 0.475 115 T N -1.482 113.071 114.554 -0.001 0.000 2.899 115 T HA 0.056 4.406 4.350 -0.001 0.000 0.284 115 T C 1.208 175.922 174.700 0.022 0.000 1.004 115 T CA -0.954 61.150 62.100 0.007 0.000 1.043 115 T CB 1.421 70.293 68.868 0.006 0.000 1.013 115 T HN 0.273 nan 8.240 nan 0.000 0.518 116 V N 1.581 121.506 119.914 0.018 0.000 2.469 116 V HA -0.146 3.974 4.120 -0.001 0.000 0.251 116 V C 2.690 178.800 176.094 0.028 0.000 1.064 116 V CA 2.401 64.715 62.300 0.024 0.000 1.066 116 V CB -0.919 30.912 31.823 0.013 0.000 0.667 116 V HN 1.002 nan 8.190 nan 0.000 0.461 117 E N -1.215 118.999 120.200 0.023 0.000 2.274 117 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 117 E C 1.948 178.568 176.600 0.033 0.000 0.996 117 E CA 1.538 57.952 56.400 0.023 0.000 0.840 117 E CB -0.781 28.929 29.700 0.017 0.000 0.772 117 E HN 0.591 nan 8.360 nan 0.000 0.491 118 T N 1.769 116.347 114.554 0.041 0.000 2.809 118 T HA -0.093 4.257 4.350 -0.001 0.000 0.260 118 T C 1.949 176.705 174.700 0.092 0.000 1.039 118 T CA 1.253 63.388 62.100 0.057 0.000 1.141 118 T CB -0.127 68.770 68.868 0.048 0.000 0.869 118 T HN 0.218 nan 8.240 nan 0.000 0.437 119 Q N 0.466 120.332 119.800 0.109 0.000 2.135 119 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 119 Q C 2.514 178.553 176.000 0.066 0.000 0.981 119 Q CA 1.170 57.065 55.803 0.153 0.000 0.856 119 Q CB -0.471 28.357 28.738 0.149 0.000 0.902 119 Q HN 0.333 nan 8.270 nan 0.000 0.425 120 V N 0.847 120.786 119.914 0.042 0.000 2.307 120 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 120 V C 2.274 178.382 176.094 0.024 0.000 1.045 120 V CA 1.854 64.167 62.300 0.021 0.000 1.024 120 V CB -0.927 30.905 31.823 0.015 0.000 0.651 120 V HN 0.403 nan 8.190 nan 0.000 0.449 121 A N -0.624 122.216 122.820 0.034 0.000 1.933 121 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 121 A C 2.171 179.777 177.584 0.036 0.000 1.175 121 A CA 1.855 53.912 52.037 0.033 0.000 0.628 121 A CB -0.405 18.616 19.000 0.035 0.000 0.814 121 A HN 0.637 nan 8.150 nan 0.000 0.444 122 E N -0.342 119.891 120.200 0.054 0.000 2.028 122 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 122 E C 1.999 178.616 176.600 0.029 0.000 0.984 122 E CA 1.200 57.636 56.400 0.061 0.000 0.800 122 E CB -0.242 29.547 29.700 0.148 0.000 0.758 122 E HN 0.607 nan 8.360 nan 0.000 0.448 123 L N 0.783 122.002 121.223 -0.006 0.000 2.095 123 L HA -0.108 4.231 4.340 -0.001 0.000 0.204 123 L C 2.312 179.190 176.870 0.013 0.000 1.080 123 L CA 0.489 55.319 54.840 -0.016 0.000 0.759 123 L CB -0.148 41.863 42.059 -0.081 0.000 0.914 123 L HN 0.180 nan 8.230 nan 0.000 0.439 124 I N -0.334 120.240 120.570 0.006 0.000 2.716 124 I HA -0.038 4.131 4.170 -0.001 0.000 0.259 124 I C 2.526 178.652 176.117 0.014 0.000 1.172 124 I CA 1.136 62.439 61.300 0.005 0.000 1.478 124 I CB -1.704 36.296 38.000 -0.001 0.000 1.104 124 I HN 0.201 nan 8.210 nan 0.000 0.439 125 G N 1.843 110.655 108.800 0.020 0.000 2.484 125 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.215 125 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.215 125 G C 1.776 176.689 174.900 0.022 0.000 1.219 125 G CA 1.892 47.007 45.100 0.024 0.000 0.791 125 G HN 0.437 nan 8.290 nan 0.000 0.550 126 T N -0.552 114.014 114.554 0.020 0.000 2.708 126 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 126 T C 2.085 176.799 174.700 0.024 0.000 1.037 126 T CA 1.520 63.632 62.100 0.020 0.000 1.146 126 T CB -0.349 68.541 68.868 0.037 0.000 0.865 126 T HN 0.185 nan 8.240 nan 0.000 0.435 127 N N 1.437 120.155 118.700 0.030 0.000 2.409 127 N HA 0.240 4.980 4.740 -0.001 0.000 0.179 127 N C 1.649 177.157 175.510 -0.002 0.000 1.032 127 N CA 1.172 54.229 53.050 0.013 0.000 0.898 127 N CB 0.084 38.568 38.487 -0.005 0.000 0.971 127 N HN 0.693 nan 8.380 nan 0.000 0.441 128 A N -0.059 122.769 122.820 0.012 0.000 1.803 128 A HA 0.296 4.615 4.320 -0.001 0.000 0.202 128 A C 1.889 179.514 177.584 0.069 0.000 1.802 128 A CA -0.211 51.839 52.037 0.022 0.000 1.096 128 A CB -0.202 18.797 19.000 -0.001 0.000 1.046 128 A HN 0.004 nan 8.150 nan 0.000 0.568 129 I N 0.968 121.580 120.570 0.070 0.000 2.202 129 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 129 I C 2.922 179.135 176.117 0.159 0.000 1.091 129 I CA 1.229 62.611 61.300 0.137 0.000 1.368 129 I CB -0.381 37.676 38.000 0.094 0.000 1.058 129 I HN 0.359 nan 8.210 nan 0.000 0.410 130 A N 1.619 124.483 122.820 0.074 0.000 1.873 130 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 130 A C 0.117 177.709 177.584 0.013 0.000 1.193 130 A CA 1.988 54.041 52.037 0.027 0.000 0.629 130 A CB -2.086 16.909 19.000 -0.009 0.000 0.826 130 A HN 0.265 nan 8.150 nan 0.000 0.447 131 P HA -0.168 nan 4.420 nan 0.000 0.218 131 P C 1.348 178.683 177.300 0.057 0.000 1.146 131 P CA 1.187 64.295 63.100 0.012 0.000 0.813 131 P CB -0.136 31.573 31.700 0.016 0.000 0.778 132 F N -0.166 119.773 119.950 -0.019 0.000 2.206 132 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 132 F C 1.743 177.545 175.800 0.003 0.000 1.090 132 F CA 1.274 59.270 58.000 -0.006 0.000 1.323 132 F CB -0.814 38.184 39.000 -0.004 0.000 1.028 132 F HN -0.244 nan 8.300 nan 0.000 0.492 133 L N -0.318 120.719 121.223 -0.310 0.000 2.131 133 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 133 L C 2.404 179.127 176.870 -0.244 0.000 1.087 133 L CA 0.678 55.278 54.840 -0.400 0.000 0.767 133 L CB -0.646 41.322 42.059 -0.152 0.000 0.917 133 L HN 0.176 nan 8.230 nan 0.000 0.441 134 L N -0.626 120.515 121.223 -0.137 0.000 2.083 134 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 134 L C 2.580 179.426 176.870 -0.039 0.000 1.083 134 L CA 1.422 56.218 54.840 -0.074 0.000 0.752 134 L CB -0.726 41.290 42.059 -0.072 0.000 0.899 134 L HN 0.244 nan 8.230 nan 0.000 0.433 135 T N -0.759 113.746 114.554 -0.082 0.000 2.821 135 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 135 T C 1.936 176.629 174.700 -0.010 0.000 1.046 135 T CA 1.246 63.336 62.100 -0.017 0.000 1.139 135 T CB -0.114 68.746 68.868 -0.014 0.000 0.871 135 T HN 0.216 nan 8.240 nan 0.000 0.454 136 M N 0.898 120.384 119.600 -0.190 0.000 2.086 136 M HA -0.106 4.373 4.480 -0.001 0.000 0.261 136 M C 2.609 178.851 176.300 -0.096 0.000 1.067 136 M CA 1.414 56.600 55.300 -0.189 0.000 1.116 136 M CB -0.294 32.090 32.600 -0.360 0.000 1.348 136 M HN 0.183 nan 8.290 nan 0.000 0.407 137 S N 0.121 115.774 115.700 -0.079 0.000 2.383 137 S HA -0.129 4.341 4.470 -0.001 0.000 0.227 137 S C 1.543 176.150 174.600 0.012 0.000 1.026 137 S CA 1.061 59.231 58.200 -0.049 0.000 0.981 137 S CB -0.464 62.715 63.200 -0.036 0.000 0.818 137 S HN 0.417 nan 8.310 nan 0.000 0.472 138 F N 2.728 122.648 119.950 -0.051 0.000 2.075 138 F HA -0.111 4.415 4.527 -0.001 0.000 0.297 138 F C 2.394 178.193 175.800 -0.002 0.000 1.113 138 F CA 1.177 59.184 58.000 0.013 0.000 1.218 138 F CB -0.837 38.175 39.000 0.020 0.000 0.984 138 F HN 0.172 nan 8.300 nan 0.000 0.472 139 A N -0.234 122.619 122.820 0.054 0.000 1.883 139 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 139 A C 2.106 179.577 177.584 -0.188 0.000 1.186 139 A CA 1.928 53.922 52.037 -0.071 0.000 0.624 139 A CB -1.132 17.880 19.000 0.020 0.000 0.822 139 A HN 0.559 nan 8.150 nan 0.000 0.444 140 Q N -0.491 119.214 119.800 -0.158 0.000 2.096 140 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 140 Q C 1.976 177.834 176.000 -0.236 0.000 0.982 140 Q CA 1.581 57.273 55.803 -0.185 0.000 0.850 140 Q CB -0.152 28.495 28.738 -0.151 0.000 0.901 140 Q HN 0.445 nan 8.270 nan 0.000 0.422 141 R N 0.298 120.625 120.500 -0.287 0.000 2.339 141 R HA 0.038 4.377 4.340 -0.001 0.000 0.199 141 R C 0.263 176.372 176.300 -0.319 0.000 1.018 141 R CA 0.278 56.110 56.100 -0.448 0.000 1.036 141 R CB -0.065 29.779 30.300 -0.759 0.000 0.899 141 R HN 0.399 nan 8.270 nan 0.000 0.473 153 N N 2.572 121.301 118.700 0.049 0.000 2.918 153 N HA 0.456 5.196 4.740 -0.001 0.000 0.247 153 N C -0.754 174.816 175.510 0.101 0.000 1.117 153 N CA -0.338 52.748 53.050 0.060 0.000 1.005 153 N CB -0.142 38.372 38.487 0.044 0.000 1.297 153 N HN 0.473 nan 8.380 nan 0.000 0.513 154 L N 1.787 123.081 121.223 0.119 0.000 2.275 154 L HA 0.523 4.863 4.340 -0.001 0.000 0.288 154 L C 0.032 177.011 176.870 0.182 0.000 1.046 154 L CA -0.611 54.352 54.840 0.203 0.000 0.805 154 L CB 1.097 43.285 42.059 0.215 0.000 1.193 154 L HN 0.503 nan 8.230 nan 0.000 0.426 155 S N 3.059 118.857 115.700 0.165 0.000 2.537 155 S HA 0.760 5.229 4.470 -0.001 0.000 0.270 155 S C -0.956 173.573 174.600 -0.119 0.000 1.142 155 S CA -0.887 57.333 58.200 0.034 0.000 0.870 155 S CB 1.677 64.872 63.200 -0.007 0.000 1.112 155 S HN 0.399 nan 8.310 nan 0.000 0.466 156 I N 1.476 121.957 120.570 -0.149 0.000 2.474 156 I HA 0.632 4.801 4.170 -0.001 0.000 0.294 156 I C -1.091 174.941 176.117 -0.141 0.000 1.005 156 I CA -1.199 59.957 61.300 -0.240 0.000 1.113 156 I CB 2.160 40.007 38.000 -0.255 0.000 1.289 156 I HN 0.479 nan 8.210 nan 0.000 0.436 157 V N 5.081 124.909 119.914 -0.143 0.000 2.409 157 V HA 0.352 4.471 4.120 -0.001 0.000 0.290 157 V C -0.473 175.571 176.094 -0.084 0.000 1.017 157 V CA -0.772 61.472 62.300 -0.094 0.000 0.841 157 V CB 1.464 33.238 31.823 -0.082 0.000 1.003 157 V HN 0.637 nan 8.190 nan 0.000 0.426 158 N N 4.697 123.359 118.700 -0.062 0.000 2.434 158 N HA 0.361 5.101 4.740 -0.001 0.000 0.272 158 N C -0.703 174.782 175.510 -0.043 0.000 1.040 158 N CA -0.559 52.459 53.050 -0.053 0.000 0.956 158 N CB 2.134 40.595 38.487 -0.043 0.000 1.108 158 N HN 0.406 nan 8.380 nan 0.000 0.481 159 L N 2.860 124.060 121.223 -0.040 0.000 2.385 159 L HA 0.182 4.521 4.340 -0.001 0.000 0.281 159 L C 0.704 177.552 176.870 -0.037 0.000 1.106 159 L CA 0.028 54.847 54.840 -0.034 0.000 0.856 159 L CB -0.450 41.592 42.059 -0.028 0.000 1.186 159 L HN 0.564 nan 8.230 nan 0.000 0.453 160 C N 2.607 121.881 119.300 -0.043 0.000 2.123 160 C HA 0.568 5.027 4.460 -0.001 0.000 0.304 160 C C 0.357 175.313 174.990 -0.056 0.000 2.981 160 C CA -0.518 58.464 59.018 -0.060 0.000 1.895 160 C CB 1.547 29.246 27.740 -0.067 0.000 2.561 160 C HN 0.754 nan 8.230 nan 0.000 0.336 161 D N -1.539 118.818 120.400 -0.071 0.000 2.990 161 D HA 0.505 5.145 4.640 -0.001 0.000 0.227 161 D C 0.137 176.408 176.300 -0.049 0.000 1.249 161 D CA -0.190 53.781 54.000 -0.047 0.000 0.891 161 D CB 1.728 42.512 40.800 -0.028 0.000 1.647 161 D HN 0.517 nan 8.370 nan 0.000 0.530 162 A N 3.555 126.360 122.820 -0.024 0.000 2.014 162 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 162 A C 1.463 179.049 177.584 0.004 0.000 1.163 162 A CA 0.808 52.837 52.037 -0.013 0.000 0.652 162 A CB -0.144 18.855 19.000 -0.001 0.000 0.808 162 A HN 0.567 nan 8.150 nan 0.000 0.449 163 M N 0.910 120.526 119.600 0.026 0.000 2.571 163 M HA 0.067 4.546 4.480 -0.001 0.000 0.235 163 M C 1.493 177.832 176.300 0.064 0.000 1.216 163 M CA 0.235 55.573 55.300 0.063 0.000 0.979 163 M CB -0.466 32.199 32.600 0.109 0.000 1.616 163 M HN 0.370 nan 8.290 nan 0.000 0.469 164 V N -2.135 117.780 119.914 0.002 0.000 3.026 164 V HA -0.131 3.989 4.120 -0.001 0.000 0.265 164 V C 0.806 176.968 176.094 0.114 0.000 1.121 164 V CA 1.565 63.849 62.300 -0.025 0.000 1.142 164 V CB -0.715 30.919 31.823 -0.314 0.000 0.730 164 V HN 0.234 nan 8.190 nan 0.000 0.503 165 D N -0.293 120.165 120.400 0.096 0.000 2.433 165 D HA 0.180 4.820 4.640 -0.001 0.000 0.211 165 D C 0.598 176.962 176.300 0.107 0.000 1.114 165 D CA 0.301 54.380 54.000 0.132 0.000 0.837 165 D CB 0.429 41.286 40.800 0.094 0.000 0.984 165 D HN 0.605 nan 8.370 nan 0.000 0.505 166 Q N 1.153 121.014 119.800 0.103 0.000 3.075 166 Q HA 0.276 4.616 4.340 -0.001 0.000 0.318 166 Q C -2.341 173.734 176.000 0.125 0.000 0.907 166 Q CA -1.237 54.626 55.803 0.100 0.000 0.882 166 Q CB 2.027 30.815 28.738 0.083 0.000 1.386 166 Q HN 0.080 nan 8.270 nan 0.000 0.408 170 A N 2.793 125.735 122.820 0.203 0.000 2.969 170 A HA -0.179 4.140 4.320 -0.001 0.000 0.252 170 A C -0.436 177.130 177.584 -0.031 0.000 1.377 170 A CA 1.606 53.687 52.037 0.072 0.000 0.859 170 A CB -2.556 16.446 19.000 0.003 0.000 1.077 170 A HN 1.031 nan 8.150 nan 0.000 0.671 171 F N 0.712 120.677 119.950 0.026 0.000 2.928 171 F HA 0.253 4.779 4.527 -0.000 0.000 0.337 171 F C 1.745 177.595 175.800 0.084 0.000 1.259 171 F CA 0.565 58.579 58.000 0.023 0.000 1.267 171 F CB 0.424 39.445 39.000 0.035 0.000 0.986 171 F HN 0.383 nan 8.300 nan 0.000 0.507 172 S N -0.674 115.107 115.700 0.134 0.000 2.355 172 S HA -0.163 4.306 4.470 -0.001 0.000 0.222 172 S C 1.974 176.624 174.600 0.084 0.000 1.031 172 S CA 0.943 59.205 58.200 0.103 0.000 0.993 172 S CB -0.478 62.751 63.200 0.048 0.000 0.859 172 S HN 0.475 nan 8.310 nan 0.000 0.453 173 L N -0.169 121.082 121.223 0.047 0.000 2.083 173 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 173 L C 2.668 179.577 176.870 0.065 0.000 1.083 173 L CA 1.754 56.610 54.840 0.026 0.000 0.752 173 L CB -0.590 41.459 42.059 -0.016 0.000 0.899 173 L HN 0.378 nan 8.230 nan 0.000 0.433 174 Y N 1.013 121.310 120.300 -0.006 0.000 2.114 174 Y HA -0.321 4.228 4.550 -0.001 0.000 0.284 174 Y C 2.464 178.433 175.900 0.115 0.000 1.143 174 Y CA 2.123 60.259 58.100 0.061 0.000 1.135 174 Y CB -0.394 38.158 38.460 0.154 0.000 0.980 174 Y HN 0.199 nan 8.280 nan 0.000 0.499 175 N N -0.015 118.724 118.700 0.066 0.000 2.104 175 N HA -0.231 4.509 4.740 -0.001 0.000 0.190 175 N C 1.833 177.357 175.510 0.024 0.000 1.024 175 N CA 2.167 55.223 53.050 0.009 0.000 0.853 175 N CB -0.335 38.259 38.487 0.179 0.000 1.008 175 N HN 0.491 nan 8.380 nan 0.000 0.424 176 M N -0.717 118.893 119.600 0.017 0.000 2.108 176 M HA -0.083 4.397 4.480 -0.001 0.000 0.261 176 M C 2.145 178.442 176.300 -0.005 0.000 1.066 176 M CA 1.750 57.050 55.300 0.001 0.000 1.107 176 M CB -0.645 31.948 32.600 -0.012 0.000 1.356 176 M HN 0.339 nan 8.290 nan 0.000 0.406 177 G N 0.398 109.166 108.800 -0.054 0.000 2.453 177 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.215 177 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.215 177 G C 1.587 176.423 174.900 -0.108 0.000 1.201 177 G CA 0.731 45.786 45.100 -0.074 0.000 0.784 177 G HN 0.229 nan 8.290 nan 0.000 0.545 178 K N 0.242 120.501 120.400 -0.236 0.000 2.103 178 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 178 K C 2.062 178.578 176.600 -0.139 0.000 1.048 178 K CA 0.896 57.040 56.287 -0.239 0.000 0.930 178 K CB -0.651 31.609 32.500 -0.400 0.000 0.716 178 K HN 0.456 nan 8.250 nan 0.000 0.444 179 H N 0.044 119.041 119.070 -0.122 0.000 2.387 179 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 179 H C 1.789 177.081 175.328 -0.060 0.000 1.090 179 H CA 1.443 57.447 56.048 -0.073 0.000 1.332 179 H CB 0.266 29.994 29.762 -0.056 0.000 1.386 179 H HN 0.196 nan 8.280 nan 0.000 0.516 180 A N 0.708 123.560 122.820 0.053 0.000 2.014 180 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 180 A C 2.388 179.966 177.584 -0.010 0.000 1.163 180 A CA 0.629 52.672 52.037 0.010 0.000 0.652 180 A CB -0.481 18.512 19.000 -0.011 0.000 0.808 180 A HN 0.247 nan 8.150 nan 0.000 0.449 181 L N -0.033 121.173 121.223 -0.028 0.000 2.083 181 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 181 L C 2.415 179.265 176.870 -0.033 0.000 1.083 181 L CA 1.600 56.421 54.840 -0.030 0.000 0.752 181 L CB -0.508 41.521 42.059 -0.050 0.000 0.899 181 L HN 0.195 nan 8.230 nan 0.000 0.433 182 V N -0.428 119.455 119.914 -0.052 0.000 2.343 182 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 182 V C 2.577 178.660 176.094 -0.018 0.000 1.051 182 V CA 1.771 64.042 62.300 -0.049 0.000 1.036 182 V CB -1.664 30.107 31.823 -0.087 0.000 0.654 182 V HN 0.583 nan 8.190 nan 0.000 0.451 183 G N -0.181 108.616 108.800 -0.005 0.000 2.408 183 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 183 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 183 G C 1.575 176.477 174.900 0.002 0.000 1.150 183 G CA 1.079 46.179 45.100 0.000 0.000 0.776 183 G HN 0.456 nan 8.290 nan 0.000 0.542 184 L N 0.931 122.159 121.223 0.008 0.000 2.027 184 L HA 0.039 4.378 4.340 -0.001 0.000 0.206 184 L C 2.851 179.743 176.870 0.036 0.000 1.074 184 L CA 2.622 57.484 54.840 0.038 0.000 0.745 184 L CB -1.062 41.035 42.059 0.062 0.000 0.898 184 L HN 0.152 nan 8.230 nan 0.000 0.433 185 T N -0.500 114.062 114.554 0.013 0.000 2.699 185 T HA -0.251 4.099 4.350 -0.001 0.000 0.268 185 T C 1.845 176.549 174.700 0.006 0.000 1.036 185 T CA 2.005 64.107 62.100 0.004 0.000 1.147 185 T CB -0.258 68.602 68.868 -0.012 0.000 0.862 185 T HN 0.486 nan 8.240 nan 0.000 0.446 186 Q N 0.356 120.158 119.800 0.004 0.000 2.046 186 Q HA -0.033 4.307 4.340 -0.001 0.000 0.200 186 Q C 2.803 178.809 176.000 0.009 0.000 0.975 186 Q CA 1.391 57.196 55.803 0.003 0.000 0.836 186 Q CB -0.144 28.595 28.738 0.000 0.000 0.896 186 Q HN 0.372 nan 8.270 nan 0.000 0.428 187 S N 0.340 116.051 115.700 0.018 0.000 2.371 187 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 187 S C 1.975 176.604 174.600 0.048 0.000 1.029 187 S CA 0.879 59.095 58.200 0.028 0.000 0.978 187 S CB -0.156 63.060 63.200 0.027 0.000 0.833 187 S HN 0.469 nan 8.310 nan 0.000 0.466 188 A N 1.384 124.243 122.820 0.064 0.000 1.969 188 A HA 0.177 4.497 4.320 -0.001 0.000 0.218 188 A C 2.278 179.899 177.584 0.062 0.000 1.169 188 A CA 1.559 53.647 52.037 0.084 0.000 0.635 188 A CB -0.883 18.173 19.000 0.093 0.000 0.810 188 A HN 0.493 nan 8.150 nan 0.000 0.445 189 A N -0.244 122.596 122.820 0.033 0.000 1.877 189 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 189 A C 2.153 179.736 177.584 -0.002 0.000 1.186 189 A CA 1.668 53.712 52.037 0.012 0.000 0.620 189 A CB -0.658 18.338 19.000 -0.007 0.000 0.822 189 A HN 0.734 nan 8.150 nan 0.000 0.443 190 L N -0.238 120.983 121.223 -0.003 0.000 2.046 190 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 190 L C 2.296 179.153 176.870 -0.021 0.000 1.077 190 L CA 2.676 57.506 54.840 -0.018 0.000 0.747 190 L CB -0.405 41.648 42.059 -0.010 0.000 0.896 190 L HN 0.582 nan 8.230 nan 0.000 0.432 191 E N -0.661 119.547 120.200 0.012 0.000 2.112 191 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 191 E C 1.969 178.585 176.600 0.028 0.000 0.979 191 E CA 0.772 57.187 56.400 0.025 0.000 0.814 191 E CB -0.054 29.693 29.700 0.078 0.000 0.762 191 E HN 0.573 nan 8.360 nan 0.000 0.460 192 L N 0.374 121.645 121.223 0.079 0.000 2.591 192 L HA 0.152 4.492 4.340 -0.001 0.000 0.228 192 L C 2.193 179.088 176.870 0.041 0.000 1.133 192 L CA 0.133 55.068 54.840 0.159 0.000 0.880 192 L CB -0.070 42.111 42.059 0.205 0.000 1.033 192 L HN 0.151 nan 8.230 nan 0.000 0.450 193 A N 1.647 124.434 122.820 -0.055 0.000 1.877 193 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 193 A C -0.023 177.476 177.584 -0.142 0.000 1.186 193 A CA 1.281 53.267 52.037 -0.085 0.000 0.620 193 A CB -1.573 17.370 19.000 -0.095 0.000 0.822 193 A HN 0.301 nan 8.150 nan 0.000 0.443 194 P HA -0.066 nan 4.420 nan 0.000 0.242 194 P C 0.051 177.143 177.300 -0.346 0.000 1.197 194 P CA 0.810 63.702 63.100 -0.346 0.000 0.765 194 P CB -0.300 31.122 31.700 -0.463 0.000 0.936 195 Y N -1.045 119.259 120.300 0.007 0.000 2.458 195 Y HA 0.382 4.931 4.550 -0.001 0.000 0.256 195 Y C 1.808 177.716 175.900 0.013 0.000 1.159 195 Y CA -0.029 58.076 58.100 0.008 0.000 1.261 195 Y CB 0.015 38.480 38.460 0.007 0.000 1.119 195 Y HN 0.013 nan 8.280 nan 0.000 0.524 196 G N 1.535 110.395 108.800 0.100 0.000 2.143 196 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.248 196 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.248 196 G C -0.111 174.846 174.900 0.094 0.000 0.991 196 G CA -0.041 45.102 45.100 0.072 0.000 0.689 196 G HN 0.354 nan 8.290 nan 0.000 0.522 197 I N 0.930 121.578 120.570 0.129 0.000 2.315 197 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 197 I C 0.841 177.016 176.117 0.097 0.000 1.006 197 I CA -0.684 60.712 61.300 0.161 0.000 1.265 197 I CB 0.924 39.074 38.000 0.250 0.000 1.387 197 I HN 0.026 nan 8.210 nan 0.000 0.475 198 R N 5.552 126.094 120.500 0.070 0.000 2.265 198 R HA 0.601 4.940 4.340 -0.001 0.000 0.319 198 R C -1.096 175.208 176.300 0.007 0.000 1.006 198 R CA -0.710 55.399 56.100 0.015 0.000 0.880 198 R CB 1.731 32.023 30.300 -0.013 0.000 1.077 198 R HN 0.330 nan 8.270 nan 0.000 0.454 199 V N 3.716 123.628 119.914 -0.003 0.000 2.448 199 V HA 0.427 4.547 4.120 -0.001 0.000 0.295 199 V C -0.168 175.912 176.094 -0.023 0.000 1.025 199 V CA -0.821 61.470 62.300 -0.015 0.000 0.859 199 V CB 1.487 33.312 31.823 0.004 0.000 0.988 199 V HN 0.780 nan 8.190 nan 0.000 0.431 200 N N 1.881 120.561 118.700 -0.032 0.000 2.732 200 N HA 0.742 5.481 4.740 -0.001 0.000 0.259 200 N C -0.458 175.037 175.510 -0.025 0.000 1.402 200 N CA -0.297 52.739 53.050 -0.023 0.000 0.829 200 N CB 2.755 41.229 38.487 -0.022 0.000 1.495 200 N HN 0.855 nan 8.380 nan 0.000 0.511 201 G N -0.654 108.139 108.800 -0.012 0.000 2.619 201 G HA2 0.633 4.593 3.960 -0.001 0.000 0.296 201 G HA3 0.633 4.593 3.960 -0.001 0.000 0.296 201 G C -1.549 173.350 174.900 -0.003 0.000 1.334 201 G CA -0.320 44.770 45.100 -0.016 0.000 0.934 201 G HN 0.253 nan 8.290 nan 0.000 0.476 202 V N 0.405 120.312 119.914 -0.011 0.000 2.525 202 V HA 0.692 4.812 4.120 -0.001 0.000 0.299 202 V C -0.023 176.060 176.094 -0.018 0.000 1.034 202 V CA -0.691 61.607 62.300 -0.004 0.000 0.863 202 V CB 1.537 33.361 31.823 0.002 0.000 0.999 202 V HN 1.210 nan 8.190 nan 0.000 0.423 203 A N 7.502 130.311 122.820 -0.018 0.000 2.328 203 A HA 0.854 5.174 4.320 -0.001 0.000 0.318 203 A C -2.832 174.737 177.584 -0.026 0.000 1.347 203 A CA -1.648 50.372 52.037 -0.028 0.000 0.842 203 A CB 0.728 19.709 19.000 -0.032 0.000 1.148 203 A HN 0.565 nan 8.150 nan 0.000 0.499 204 P HA 0.290 nan 4.420 nan 0.000 0.279 204 P C 0.994 178.271 177.300 -0.038 0.000 1.239 204 P CA 0.119 63.196 63.100 -0.039 0.000 0.789 204 P CB 1.478 33.143 31.700 -0.058 0.000 0.933 205 G N 1.826 110.611 108.800 -0.025 0.000 2.586 205 G HA2 0.060 4.019 3.960 -0.001 0.000 0.199 205 G HA3 0.060 4.019 3.960 -0.001 0.000 0.199 205 G C -0.352 174.518 174.900 -0.050 0.000 1.614 205 G CA 0.235 45.331 45.100 -0.006 0.000 0.921 205 G HN 0.509 nan 8.290 nan 0.000 0.428 206 V N 0.741 120.634 119.914 -0.036 0.000 2.384 206 V HA 0.636 4.756 4.120 -0.001 0.000 0.287 206 V C -0.173 175.871 176.094 -0.083 0.000 1.020 206 V CA -0.322 61.913 62.300 -0.107 0.000 0.850 206 V CB 1.545 33.318 31.823 -0.083 0.000 0.987 206 V HN 0.568 nan 8.190 nan 0.000 0.436 207 S N 5.941 121.568 115.700 -0.120 0.000 3.831 207 S HA 0.565 5.035 4.470 -0.001 0.000 0.222 207 S C -0.442 174.100 174.600 -0.096 0.000 1.036 207 S CA -0.726 57.421 58.200 -0.088 0.000 1.519 207 S CB 0.161 63.311 63.200 -0.084 0.000 1.039 207 S HN 0.537 nan 8.310 nan 0.000 0.690 208 L N 2.711 123.882 121.223 -0.085 0.000 2.700 208 L HA 0.083 4.423 4.340 -0.001 0.000 0.276 208 L C -0.294 176.504 176.870 -0.119 0.000 1.200 208 L CA 0.677 55.469 54.840 -0.080 0.000 0.951 208 L CB -1.205 40.816 42.059 -0.063 0.000 1.226 208 L HN 0.448 nan 8.230 nan 0.000 0.489 209 L N 6.972 128.130 121.223 -0.108 0.000 2.453 209 L HA 0.312 4.652 4.340 -0.001 0.000 0.261 209 L C -1.520 175.291 176.870 -0.098 0.000 1.179 209 L CA -1.506 53.250 54.840 -0.140 0.000 0.813 209 L CB 0.393 42.383 42.059 -0.114 0.000 1.110 209 L HN 0.528 nan 8.230 nan 0.000 0.466 210 P HA 0.003 nan 4.420 nan 0.000 0.269 210 P C 0.707 178.007 177.300 -0.000 0.000 1.215 210 P CA -0.293 62.793 63.100 -0.024 0.000 0.780 210 P CB 0.774 32.499 31.700 0.041 0.000 0.898 211 V N 1.416 121.339 119.914 0.016 0.000 2.594 211 V HA -0.213 3.907 4.120 -0.001 0.000 0.253 211 V C 2.475 178.584 176.094 0.024 0.000 1.069 211 V CA 2.308 64.618 62.300 0.017 0.000 1.082 211 V CB -1.728 30.107 31.823 0.020 0.000 0.680 211 V HN 0.675 nan 8.190 nan 0.000 0.469 212 A N -1.068 121.774 122.820 0.036 0.000 2.016 212 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 212 A C 1.442 179.050 177.584 0.039 0.000 1.162 212 A CA 0.513 52.574 52.037 0.039 0.000 0.662 212 A CB -0.298 18.733 19.000 0.051 0.000 0.812 212 A HN 0.463 nan 8.150 nan 0.000 0.450 213 M N 0.858 120.481 119.600 0.038 0.000 2.248 213 M HA 0.172 4.651 4.480 -0.001 0.000 0.345 213 M C 0.953 177.276 176.300 0.039 0.000 1.243 213 M CA 0.095 55.420 55.300 0.042 0.000 1.090 213 M CB 0.485 33.100 32.600 0.024 0.000 1.683 213 M HN 0.364 nan 8.290 nan 0.000 0.450 214 G N 1.959 110.789 108.800 0.049 0.000 2.599 214 G HA2 0.094 4.054 3.960 -0.001 0.000 0.264 214 G HA3 0.094 4.054 3.960 -0.001 0.000 0.264 214 G C 0.582 175.510 174.900 0.046 0.000 1.200 214 G CA -0.438 44.688 45.100 0.043 0.000 0.896 214 G HN 0.781 nan 8.290 nan 0.000 0.536 215 E N -0.200 120.023 120.200 0.038 0.000 2.150 215 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 215 E C 2.233 178.861 176.600 0.047 0.000 0.985 215 E CA 0.803 57.226 56.400 0.038 0.000 0.814 215 E CB 0.130 29.846 29.700 0.028 0.000 0.752 215 E HN 0.689 nan 8.360 nan 0.000 0.466 216 E N 0.464 120.693 120.200 0.048 0.000 2.072 216 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 216 E C 1.998 178.643 176.600 0.075 0.000 0.982 216 E CA 0.602 57.033 56.400 0.051 0.000 0.803 216 E CB 0.036 29.761 29.700 0.042 0.000 0.755 216 E HN 0.262 nan 8.360 nan 0.000 0.453 217 E N 0.910 121.168 120.200 0.097 0.000 2.152 217 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 217 E C 1.833 178.570 176.600 0.228 0.000 0.983 217 E CA 0.636 57.133 56.400 0.160 0.000 0.818 217 E CB 0.254 30.050 29.700 0.161 0.000 0.758 217 E HN 0.058 nan 8.360 nan 0.000 0.467 218 K N 0.551 121.039 120.400 0.146 0.000 2.057 218 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 218 K C 1.875 178.563 176.600 0.147 0.000 1.050 218 K CA 1.323 57.689 56.287 0.131 0.000 0.935 218 K CB -0.097 32.439 32.500 0.061 0.000 0.715 218 K HN 0.069 nan 8.250 nan 0.000 0.439 219 D N 1.319 121.782 120.400 0.105 0.000 2.117 219 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 219 D C 1.810 178.160 176.300 0.085 0.000 0.987 219 D CA 1.232 55.280 54.000 0.080 0.000 0.829 219 D CB 0.110 40.940 40.800 0.051 0.000 0.961 219 D HN 0.030 nan 8.370 nan 0.000 0.460 220 K N -1.004 119.450 120.400 0.091 0.000 2.063 220 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 220 K C 2.122 178.720 176.600 -0.003 0.000 1.048 220 K CA 1.302 57.605 56.287 0.027 0.000 0.928 220 K CB -0.291 32.217 32.500 0.013 0.000 0.713 220 K HN 0.213 nan 8.250 nan 0.000 0.442 221 W N 0.752 122.048 121.300 -0.006 0.000 2.436 221 W HA 0.034 4.693 4.660 -0.001 0.000 0.284 221 W C 2.255 178.764 176.519 -0.016 0.000 1.225 221 W CA 0.748 58.086 57.345 -0.012 0.000 1.271 221 W CB 0.055 29.508 29.460 -0.012 0.000 1.114 221 W HN 0.039 nan 8.180 nan 0.000 0.559 222 R N 0.078 120.700 120.500 0.204 0.000 2.081 222 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 222 R C 2.065 178.401 176.300 0.060 0.000 1.131 222 R CA 1.361 57.529 56.100 0.113 0.000 0.960 222 R CB -0.395 29.952 30.300 0.078 0.000 0.856 222 R HN 0.128 nan 8.270 nan 0.000 0.436 223 R N 0.523 121.043 120.500 0.033 0.000 2.237 223 R HA -0.079 4.260 4.340 -0.001 0.000 0.219 223 R C 1.738 178.023 176.300 -0.026 0.000 1.080 223 R CA 0.972 57.070 56.100 -0.003 0.000 0.995 223 R CB 0.021 30.311 30.300 -0.017 0.000 0.875 223 R HN 0.210 nan 8.270 nan 0.000 0.462 224 K N 0.291 120.672 120.400 -0.031 0.000 2.296 224 K HA 0.033 4.352 4.320 -0.001 0.000 0.200 224 K C 0.392 176.978 176.600 -0.022 0.000 1.048 224 K CA 0.422 56.672 56.287 -0.062 0.000 0.966 224 K CB 0.325 32.756 32.500 -0.116 0.000 0.754 224 K HN -0.064 nan 8.250 nan 0.000 0.466 225 V N 3.469 123.393 119.914 0.017 0.000 2.479 225 V HA 0.007 4.126 4.120 -0.001 0.000 0.281 225 V C -1.665 174.430 176.094 0.002 0.000 1.031 225 V CA -1.041 61.272 62.300 0.022 0.000 1.038 225 V CB 0.827 32.674 31.823 0.040 0.000 0.981 225 V HN 0.045 nan 8.190 nan 0.000 0.478 226 P HA -0.082 nan 4.420 nan 0.000 0.214 226 P C 0.520 177.816 177.300 -0.005 0.000 1.162 226 P CA 0.518 63.612 63.100 -0.011 0.000 0.879 226 P CB 0.183 31.876 31.700 -0.012 0.000 0.786 227 L N -0.242 120.979 121.223 -0.002 0.000 2.334 227 L HA 0.473 4.812 4.340 -0.001 0.000 0.286 227 L C 1.090 177.961 176.870 0.000 0.000 1.108 227 L CA 0.600 55.438 54.840 -0.002 0.000 0.875 227 L CB -0.995 41.062 42.059 -0.004 0.000 1.246 227 L HN 0.363 nan 8.230 nan 0.000 0.439 228 G N 3.316 112.116 108.800 -0.000 0.000 2.213 228 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.236 228 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.236 228 G C 0.664 175.567 174.900 0.005 0.000 0.991 228 G CA 0.013 45.114 45.100 0.002 0.000 0.629 228 G HN 0.635 nan 8.290 nan 0.000 0.517 229 R N -0.646 119.858 120.500 0.007 0.000 3.333 229 R HA -0.192 4.147 4.340 -0.001 0.000 0.256 229 R C 0.711 177.023 176.300 0.020 0.000 1.010 229 R CA 2.046 58.153 56.100 0.012 0.000 0.680 229 R CB -1.619 28.685 30.300 0.006 0.000 1.102 229 R HN 1.234 nan 8.270 nan 0.000 0.440 230 R N -1.334 119.180 120.500 0.022 0.000 2.752 230 R HA 0.420 4.759 4.340 -0.001 0.000 0.271 230 R C -0.662 175.653 176.300 0.025 0.000 1.026 230 R CA -1.264 54.851 56.100 0.025 0.000 0.901 230 R CB 0.990 31.298 30.300 0.014 0.000 1.243 230 R HN 0.059 nan 8.270 nan 0.000 0.463 231 E N 1.588 121.801 120.200 0.020 0.000 2.369 231 E HA 0.389 4.738 4.350 -0.001 0.000 0.255 231 E C -0.574 176.023 176.600 -0.005 0.000 1.172 231 E CA -0.481 55.923 56.400 0.006 0.000 0.932 231 E CB 0.969 30.662 29.700 -0.011 0.000 1.040 231 E HN 0.645 nan 8.360 nan 0.000 0.454 232 A N 1.459 124.270 122.820 -0.015 0.000 2.371 232 A HA 0.329 4.649 4.320 -0.001 0.000 0.257 232 A C 0.437 178.008 177.584 -0.021 0.000 1.089 232 A CA -0.021 52.006 52.037 -0.017 0.000 0.794 232 A CB 0.138 19.125 19.000 -0.021 0.000 1.029 232 A HN 0.730 nan 8.150 nan 0.000 0.488 233 S N 0.964 116.655 115.700 -0.016 0.000 2.593 233 S HA 0.436 4.906 4.470 -0.001 0.000 0.269 233 S C 1.157 175.746 174.600 -0.019 0.000 1.334 233 S CA -0.085 58.106 58.200 -0.016 0.000 1.015 233 S CB 1.159 64.353 63.200 -0.010 0.000 0.912 233 S HN 1.597 nan 8.310 nan 0.000 0.541 234 A N 0.878 123.687 122.820 -0.018 0.000 2.015 234 A HA 0.026 4.346 4.320 -0.001 0.000 0.219 234 A C 1.938 179.516 177.584 -0.010 0.000 1.163 234 A CA 1.325 53.352 52.037 -0.018 0.000 0.646 234 A CB -0.971 18.019 19.000 -0.017 0.000 0.806 234 A HN 0.876 nan 8.150 nan 0.000 0.448 235 E N 0.045 120.241 120.200 -0.006 0.000 2.110 235 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 235 E C 2.127 178.727 176.600 0.000 0.000 0.988 235 E CA 1.532 57.933 56.400 0.000 0.000 0.804 235 E CB -0.250 29.451 29.700 0.002 0.000 0.745 235 E HN 0.763 nan 8.360 nan 0.000 0.458 236 Q N -0.486 119.311 119.800 -0.005 0.000 2.172 236 Q HA -0.052 4.288 4.340 -0.001 0.000 0.200 236 Q C 1.849 177.844 176.000 -0.007 0.000 0.964 236 Q CA 0.683 56.482 55.803 -0.007 0.000 0.855 236 Q CB 0.108 28.840 28.738 -0.011 0.000 0.918 236 Q HN 0.273 nan 8.270 nan 0.000 0.444 237 I N 0.539 121.103 120.570 -0.010 0.000 2.202 237 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 237 I C 2.333 178.449 176.117 -0.001 0.000 1.091 237 I CA 1.230 62.523 61.300 -0.010 0.000 1.368 237 I CB -1.565 36.422 38.000 -0.020 0.000 1.058 237 I HN 0.105 nan 8.210 nan 0.000 0.410 238 A N 0.750 123.570 122.820 0.000 0.000 1.940 238 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 238 A C 2.007 179.604 177.584 0.022 0.000 1.176 238 A CA 1.937 53.977 52.037 0.006 0.000 0.631 238 A CB -0.654 18.349 19.000 0.005 0.000 0.814 238 A HN 0.368 nan 8.150 nan 0.000 0.446 239 D N -0.003 120.412 120.400 0.025 0.000 2.149 239 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 239 D C 2.191 178.537 176.300 0.075 0.000 0.990 239 D CA 1.543 55.568 54.000 0.041 0.000 0.839 239 D CB -0.299 40.513 40.800 0.021 0.000 0.948 239 D HN 0.452 nan 8.370 nan 0.000 0.460 240 A N 0.379 123.237 122.820 0.063 0.000 1.969 240 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 240 A C 2.514 180.189 177.584 0.153 0.000 1.169 240 A CA 0.803 52.908 52.037 0.114 0.000 0.635 240 A CB -0.424 18.614 19.000 0.063 0.000 0.810 240 A HN 0.136 nan 8.150 nan 0.000 0.445 241 V N 0.727 120.685 119.914 0.074 0.000 2.307 241 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 241 V C 2.417 178.529 176.094 0.030 0.000 1.045 241 V CA 1.694 64.012 62.300 0.030 0.000 1.024 241 V CB -0.677 31.138 31.823 -0.013 0.000 0.651 241 V HN 0.510 nan 8.190 nan 0.000 0.449 242 I N -0.116 120.486 120.570 0.053 0.000 2.208 242 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 242 I C 2.382 178.561 176.117 0.104 0.000 1.097 242 I CA 1.810 63.149 61.300 0.065 0.000 1.363 242 I CB -1.425 36.624 38.000 0.082 0.000 1.051 242 I HN 0.372 nan 8.210 nan 0.000 0.413 243 F N 1.964 121.921 119.950 0.011 0.000 2.069 243 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 243 F C 2.405 178.216 175.800 0.019 0.000 1.113 243 F CA 1.729 59.739 58.000 0.017 0.000 1.214 243 F CB -0.627 38.379 39.000 0.011 0.000 0.978 243 F HN -0.081 nan 8.300 nan 0.000 0.474 244 L N 0.193 121.326 121.223 -0.150 0.000 2.191 244 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 244 L C 2.218 178.967 176.870 -0.201 0.000 1.103 244 L CA 1.221 55.910 54.840 -0.252 0.000 0.769 244 L CB -0.581 41.451 42.059 -0.046 0.000 0.908 244 L HN 0.335 nan 8.230 nan 0.000 0.438 245 V N -4.475 115.367 119.914 -0.120 0.000 3.608 245 V HA 0.118 4.238 4.120 -0.001 0.000 0.269 245 V C 1.342 177.426 176.094 -0.016 0.000 1.245 245 V CA 0.130 62.395 62.300 -0.058 0.000 1.138 245 V CB -0.412 31.381 31.823 -0.049 0.000 0.841 245 V HN 0.364 nan 8.190 nan 0.000 0.451 246 S N 0.858 116.514 115.700 -0.074 0.000 2.634 246 S HA 0.513 4.983 4.470 -0.001 0.000 0.261 246 S C 1.396 175.953 174.600 -0.072 0.000 1.271 246 S CA 0.240 58.417 58.200 -0.037 0.000 0.985 246 S CB 0.939 64.130 63.200 -0.015 0.000 0.968 246 S HN 0.611 nan 8.310 nan 0.000 0.568 247 G N -0.084 108.698 108.800 -0.030 0.000 2.776 247 G HA2 0.013 3.972 3.960 -0.001 0.000 0.209 247 G HA3 0.013 3.972 3.960 -0.001 0.000 0.209 247 G C 1.068 175.949 174.900 -0.030 0.000 1.145 247 G CA 0.218 45.304 45.100 -0.024 0.000 0.791 247 G HN 0.651 nan 8.290 nan 0.000 0.530 248 S N 0.009 115.676 115.700 -0.055 0.000 2.527 248 S HA 0.246 4.716 4.470 -0.001 0.000 0.222 248 S C 2.008 176.528 174.600 -0.132 0.000 0.985 248 S CA 0.564 58.750 58.200 -0.023 0.000 0.921 248 S CB 0.215 63.481 63.200 0.110 0.000 0.772 248 S HN 0.501 nan 8.310 nan 0.000 0.529 249 A N 0.346 122.994 122.820 -0.287 0.000 2.535 249 A HA 0.278 4.598 4.320 -0.001 0.000 0.273 249 A C 1.538 179.059 177.584 -0.104 0.000 1.267 249 A CA -0.336 51.515 52.037 -0.310 0.000 0.940 249 A CB 0.015 18.637 19.000 -0.630 0.000 1.101 249 A HN 0.213 nan 8.150 nan 0.000 0.521 250 Q N -1.178 118.603 119.800 -0.031 0.000 2.217 250 Q HA -0.240 4.100 4.340 -0.001 0.000 0.209 250 Q C 1.053 177.100 176.000 0.079 0.000 0.988 250 Q CA 1.758 57.576 55.803 0.025 0.000 0.878 250 Q CB -0.226 28.541 28.738 0.049 0.000 0.909 250 Q HN 0.882 nan 8.270 nan 0.000 0.424 251 Y N -0.182 120.102 120.300 -0.026 0.000 2.449 251 Y HA 0.214 4.764 4.550 -0.000 0.000 0.254 251 Y C 0.572 176.468 175.900 -0.007 0.000 1.140 251 Y CA -0.295 57.799 58.100 -0.009 0.000 1.272 251 Y CB 0.677 39.138 38.460 0.002 0.000 1.114 251 Y HN -0.095 nan 8.280 nan 0.000 0.525 252 I N 1.178 121.776 120.570 0.045 0.000 2.379 252 I HA 0.180 4.349 4.170 -0.001 0.000 0.290 252 I C 0.146 176.233 176.117 -0.050 0.000 1.063 252 I CA 0.299 61.604 61.300 0.007 0.000 1.351 252 I CB 0.779 38.793 38.000 0.023 0.000 1.410 252 I HN -0.056 nan 8.210 nan 0.000 0.505 253 T N 3.698 118.214 114.554 -0.063 0.000 2.982 253 T HA 0.521 4.870 4.350 -0.001 0.000 0.321 253 T C 0.369 175.044 174.700 -0.042 0.000 1.229 253 T CA 0.278 62.342 62.100 -0.059 0.000 1.044 253 T CB 1.454 70.271 68.868 -0.086 0.000 1.184 253 T HN 0.940 nan 8.240 nan 0.000 0.477 254 G N 2.348 111.132 108.800 -0.026 0.000 2.148 254 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.254 254 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.254 254 G C 0.175 175.071 174.900 -0.007 0.000 0.981 254 G CA 0.466 45.557 45.100 -0.016 0.000 0.670 254 G HN 0.922 nan 8.290 nan 0.000 0.528 255 S N -0.530 115.170 115.700 0.001 0.000 2.525 255 S HA 0.739 5.209 4.470 -0.001 0.000 0.290 255 S C 0.104 174.713 174.600 0.014 0.000 1.152 255 S CA -0.420 57.789 58.200 0.016 0.000 1.072 255 S CB 1.336 64.560 63.200 0.039 0.000 1.027 255 S HN 0.366 nan 8.310 nan 0.000 0.500 256 I N 3.255 123.832 120.570 0.012 0.000 2.382 256 I HA 0.363 4.533 4.170 -0.001 0.000 0.285 256 I C -0.655 175.470 176.117 0.015 0.000 1.007 256 I CA -0.172 61.131 61.300 0.005 0.000 1.142 256 I CB 1.059 39.049 38.000 -0.016 0.000 1.289 256 I HN 0.494 nan 8.210 nan 0.000 0.453 257 I N 6.785 127.372 120.570 0.028 0.000 2.294 257 I HA 0.136 4.306 4.170 -0.001 0.000 0.295 257 I C 0.678 176.800 176.117 0.008 0.000 1.098 257 I CA -0.371 60.947 61.300 0.030 0.000 1.277 257 I CB 0.224 38.262 38.000 0.062 0.000 1.434 257 I HN 0.509 nan 8.210 nan 0.000 0.498 258 K N 5.744 126.144 120.400 -0.000 0.000 2.436 258 K HA 0.166 4.486 4.320 -0.001 0.000 0.282 258 K C -0.449 176.146 176.600 -0.009 0.000 1.044 258 K CA 0.017 56.300 56.287 -0.007 0.000 1.028 258 K CB 0.639 33.136 32.500 -0.005 0.000 0.919 258 K HN 0.423 nan 8.250 nan 0.000 0.474 259 V N 5.702 125.609 119.914 -0.011 0.000 2.446 259 V HA 0.045 4.165 4.120 -0.001 0.000 0.257 259 V C -0.030 176.057 176.094 -0.013 0.000 1.036 259 V CA -0.486 61.806 62.300 -0.014 0.000 1.196 259 V CB 0.390 32.204 31.823 -0.015 0.000 1.446 259 V HN 0.904 nan 8.190 nan 0.000 0.558 260 D N 0.770 121.166 120.400 -0.007 0.000 2.441 260 D HA 0.145 4.785 4.640 -0.001 0.000 0.210 260 D C 1.484 177.789 176.300 0.007 0.000 1.102 260 D CA 0.584 54.585 54.000 0.002 0.000 0.840 260 D CB 0.677 41.483 40.800 0.010 0.000 0.990 260 D HN 0.542 nan 8.370 nan 0.000 0.505 261 G N 0.460 109.260 108.800 0.001 0.000 2.249 261 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.273 261 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.273 261 G C 1.212 176.114 174.900 0.004 0.000 1.036 261 G CA 0.638 45.739 45.100 0.001 0.000 0.824 261 G HN 1.353 nan 8.290 nan 0.000 0.504 262 G N -1.752 107.051 108.800 0.005 0.000 2.162 262 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 262 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 262 G C 1.232 176.137 174.900 0.010 0.000 0.976 262 G CA 1.067 46.170 45.100 0.005 0.000 0.655 262 G HN 1.633 nan 8.290 nan 0.000 0.533 263 L N 2.043 123.279 121.223 0.021 0.000 2.043 263 L HA -0.035 4.304 4.340 -0.001 0.000 0.212 263 L C 2.880 179.769 176.870 0.033 0.000 1.075 263 L CA 3.377 58.239 54.840 0.036 0.000 0.752 263 L CB -0.547 41.557 42.059 0.074 0.000 0.891 263 L HN 0.792 nan 8.230 nan 0.000 0.432 264 S N -1.724 113.996 115.700 0.034 0.000 2.515 264 S HA -0.060 4.409 4.470 -0.001 0.000 0.231 264 S C 1.817 176.433 174.600 0.028 0.000 0.987 264 S CA 0.885 59.106 58.200 0.035 0.000 0.936 264 S CB -0.706 62.512 63.200 0.031 0.000 0.766 264 S HN 0.531 nan 8.310 nan 0.000 0.528 265 L N 1.338 122.573 121.223 0.019 0.000 2.341 265 L HA 0.183 4.523 4.340 -0.001 0.000 0.214 265 L C 0.277 177.156 176.870 0.015 0.000 1.115 265 L CA -0.051 54.801 54.840 0.021 0.000 0.820 265 L CB -0.468 41.600 42.059 0.015 0.000 0.944 265 L HN 0.166 nan 8.230 nan 0.000 0.452 266 V N 0.900 120.804 119.914 -0.017 0.000 2.479 266 V HA -0.017 4.103 4.120 -0.001 0.000 0.281 266 V C 0.292 176.344 176.094 -0.071 0.000 1.031 266 V CA -0.647 61.600 62.300 -0.088 0.000 1.038 266 V CB -0.314 31.436 31.823 -0.121 0.000 0.981 266 V HN 0.371 nan 8.190 nan 0.000 0.478 267 H N 3.510 122.574 119.070 -0.011 0.000 2.603 267 H HA 0.699 5.255 4.556 -0.001 0.000 0.370 267 H C 0.490 175.804 175.328 -0.023 0.000 1.225 267 H CA -0.018 56.024 56.048 -0.011 0.000 1.410 267 H CB 0.389 30.146 29.762 -0.008 0.000 1.495 267 H HN 0.810 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.919 122.820 0.165 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.083 52.037 0.077 0.000 0.836 268 A CB 0.000 19.044 19.000 0.074 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486