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 2vhi_1_E DATA FIRST_RESID 7 DATA SEQUENCE KNLNDCLEKH LPPDELKEVK RILYGVEEDQ TLELPTSAKD IAEQNGFDIK DATA SEQUENCE GYRFTAREEQ TRKRRIVRVG AIQNSIVIPT TAPIEKQREA IWNKVKTMIK DATA SEQUENCE AAAEAGCNIV CTQEAWTMPF AFCTREKFPW CEFAEEAENG PTTKMLAELA DATA SEQUENCE KAYNMVIIHS ILERDMEHGE TIWNTAVVIS NSGRYLGKHR KNHIPRVGDF DATA SEQUENCE NESTYYMEGN TGHPVFETEF GKLAVNICYG RHHPQNWMMF GLNGAEIVFN DATA SEQUENCE PSATIGRLSE PLWSIEARNA AIANSYFTVP INRVGTEQFP NEYTSGDGNK DATA SEQUENCE AHKEFGPFYG SSYVAAPDGS RTPSLSRDKD GLLVVELDLN LCRQVKDFWG DATA SEQUENCE FRMTQRVPLY AESFKKASEH GFKPQIIKET 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.635 176.600 0.059 0.000 0.988 7 K CA 0.000 56.315 56.287 0.046 0.000 0.838 7 K CB 0.000 32.529 32.500 0.049 0.000 1.064 8 N N 1.621 120.356 118.700 0.058 0.000 2.839 8 N HA 0.059 4.801 4.740 0.004 0.000 0.258 8 N C -0.395 175.156 175.510 0.069 0.000 1.150 8 N CA -0.309 52.786 53.050 0.074 0.000 0.957 8 N CB 1.706 40.243 38.487 0.083 0.000 1.560 8 N HN 0.149 nan 8.380 nan 0.000 0.588 9 L N 4.655 125.925 121.223 0.078 0.000 2.046 9 L HA 0.018 4.360 4.340 0.004 0.000 0.208 9 L C 1.892 178.817 176.870 0.091 0.000 1.077 9 L CA 1.976 56.860 54.840 0.073 0.000 0.747 9 L CB -0.729 41.375 42.059 0.075 0.000 0.896 9 L HN 0.711 nan 8.230 nan 0.000 0.432 10 N N -0.498 118.270 118.700 0.113 0.000 2.069 10 N HA -0.215 4.528 4.740 0.004 0.000 0.191 10 N C 1.460 176.980 175.510 0.018 0.000 1.031 10 N CA 1.835 54.905 53.050 0.034 0.000 0.852 10 N CB -0.128 38.344 38.487 -0.024 0.000 1.018 10 N HN 0.377 nan 8.380 nan 0.000 0.423 11 D N -0.646 119.781 120.400 0.045 0.000 2.178 11 D HA -0.122 4.520 4.640 0.004 0.000 0.202 11 D C 1.966 178.310 176.300 0.072 0.000 0.974 11 D CA 0.601 54.631 54.000 0.050 0.000 0.841 11 D CB -0.836 39.998 40.800 0.057 0.000 0.953 11 D HN 0.405 nan 8.370 nan 0.000 0.478 12 C N 0.278 119.619 119.300 0.068 0.000 2.446 12 C HA 0.003 4.465 4.460 0.004 0.000 0.277 12 C C 2.569 177.608 174.990 0.081 0.000 1.275 12 C CA 0.288 59.347 59.018 0.068 0.000 1.727 12 C CB -1.169 26.560 27.740 -0.018 0.000 2.010 12 C HN 0.277 nan 8.230 nan 0.000 0.486 13 L N 0.384 121.635 121.223 0.046 0.000 2.240 13 L HA -0.019 4.324 4.340 0.004 0.000 0.211 13 L C 2.664 179.575 176.870 0.068 0.000 1.106 13 L CA 1.544 56.412 54.840 0.047 0.000 0.793 13 L CB -0.757 41.324 42.059 0.038 0.000 0.927 13 L HN 0.506 nan 8.230 nan 0.000 0.446 14 E N 0.672 120.905 120.200 0.055 0.000 2.435 14 E HA -0.185 4.168 4.350 0.004 0.000 0.195 14 E C 1.815 178.450 176.600 0.058 0.000 1.029 14 E CA 0.429 56.850 56.400 0.037 0.000 0.865 14 E CB 0.355 30.060 29.700 0.008 0.000 0.833 14 E HN 0.268 nan 8.360 nan 0.000 0.510 15 K N -0.881 119.595 120.400 0.126 0.000 2.374 15 K HA 0.015 4.338 4.320 0.004 0.000 0.196 15 K C 0.279 176.869 176.600 -0.017 0.000 1.023 15 K CA 0.284 56.626 56.287 0.092 0.000 1.103 15 K CB 0.293 32.896 32.500 0.172 0.000 0.848 15 K HN 0.110 nan 8.250 nan 0.000 0.528 16 H N -1.760 117.311 119.070 0.002 0.000 3.680 16 H HA 0.276 4.834 4.556 0.004 0.000 0.260 16 H C -1.338 173.991 175.328 0.002 0.000 1.183 16 H CA -0.279 55.771 56.048 0.003 0.000 1.159 16 H CB 0.858 30.624 29.762 0.006 0.000 1.567 16 H HN -0.089 nan 8.280 nan 0.000 0.648 17 L N 2.557 123.841 121.223 0.102 0.000 2.362 17 L HA 0.440 4.783 4.340 0.004 0.000 0.275 17 L C -2.242 174.645 176.870 0.028 0.000 0.998 17 L CA -1.998 52.878 54.840 0.059 0.000 0.820 17 L CB 1.466 43.557 42.059 0.053 0.000 1.270 17 L HN -0.094 nan 8.230 nan 0.000 0.415 18 P HA -0.008 nan 4.420 nan 0.000 0.261 18 P C -2.106 175.198 177.300 0.007 0.000 1.165 18 P CA -0.807 62.298 63.100 0.009 0.000 0.759 18 P CB 0.025 31.730 31.700 0.008 0.000 0.772 19 P HA -0.231 nan 4.420 nan 0.000 0.217 19 P C 1.188 178.487 177.300 -0.002 0.000 1.148 19 P CA 1.408 64.507 63.100 -0.002 0.000 0.828 19 P CB 0.076 31.772 31.700 -0.006 0.000 0.783 20 D N -0.538 119.862 120.400 0.000 0.000 2.194 20 D HA -0.134 4.509 4.640 0.004 0.000 0.204 20 D C 1.599 177.902 176.300 0.005 0.000 0.964 20 D CA 0.848 54.848 54.000 0.001 0.000 0.846 20 D CB 0.236 41.036 40.800 0.001 0.000 0.962 20 D HN 0.058 nan 8.370 nan 0.000 0.490 21 E N 0.628 120.833 120.200 0.008 0.000 2.076 21 E HA -0.098 4.254 4.350 0.004 0.000 0.190 21 E C 2.255 178.863 176.600 0.014 0.000 0.979 21 E CA 0.086 56.493 56.400 0.012 0.000 0.807 21 E CB -0.339 29.370 29.700 0.015 0.000 0.761 21 E HN 0.281 nan 8.360 nan 0.000 0.454 22 L N 2.107 123.337 121.223 0.011 0.000 2.127 22 L HA -0.152 4.190 4.340 0.004 0.000 0.211 22 L C 2.253 179.123 176.870 -0.001 0.000 1.089 22 L CA 1.787 56.632 54.840 0.007 0.000 0.757 22 L CB -0.315 41.745 42.059 0.002 0.000 0.899 22 L HN -0.050 nan 8.230 nan 0.000 0.434 23 K N -0.704 119.695 120.400 -0.002 0.000 2.103 23 K HA -0.260 4.062 4.320 0.004 0.000 0.207 23 K C 2.037 178.641 176.600 0.008 0.000 1.048 23 K CA 1.828 58.113 56.287 -0.003 0.000 0.930 23 K CB 0.038 32.536 32.500 -0.003 0.000 0.716 23 K HN 0.400 nan 8.250 nan 0.000 0.444 24 E N -0.142 120.066 120.200 0.014 0.000 2.122 24 E HA -0.049 4.303 4.350 0.004 0.000 0.190 24 E C 1.756 178.376 176.600 0.033 0.000 0.977 24 E CA 0.547 56.960 56.400 0.021 0.000 0.820 24 E CB 0.227 29.938 29.700 0.017 0.000 0.770 24 E HN 0.065 nan 8.360 nan 0.000 0.462 25 V N 1.052 120.987 119.914 0.035 0.000 2.358 25 V HA -0.203 3.919 4.120 0.004 0.000 0.246 25 V C 2.199 178.348 176.094 0.092 0.000 1.047 25 V CA 1.725 64.056 62.300 0.052 0.000 1.035 25 V CB -0.363 31.487 31.823 0.045 0.000 0.658 25 V HN 0.214 nan 8.190 nan 0.000 0.452 26 K N -0.310 120.132 120.400 0.071 0.000 2.147 26 K HA -0.169 4.153 4.320 0.004 0.000 0.205 26 K C 2.410 179.090 176.600 0.132 0.000 1.049 26 K CA 1.165 57.507 56.287 0.092 0.000 0.936 26 K CB -0.184 32.285 32.500 -0.052 0.000 0.722 26 K HN 0.293 nan 8.250 nan 0.000 0.446 27 R N 1.038 121.584 120.500 0.077 0.000 2.096 27 R HA -0.148 4.194 4.340 0.004 0.000 0.235 27 R C 2.313 178.660 176.300 0.078 0.000 1.127 27 R CA 1.646 57.788 56.100 0.071 0.000 0.968 27 R CB -0.163 30.164 30.300 0.045 0.000 0.861 27 R HN 0.235 nan 8.270 nan 0.000 0.440 28 I N -2.445 118.167 120.570 0.069 0.000 2.703 28 I HA -0.038 4.134 4.170 0.004 0.000 0.259 28 I C 1.686 177.818 176.117 0.025 0.000 1.151 28 I CA 1.043 62.369 61.300 0.043 0.000 1.470 28 I CB -0.161 37.855 38.000 0.026 0.000 1.112 28 I HN 0.017 nan 8.210 nan 0.000 0.437 29 L N -0.823 120.435 121.223 0.058 0.000 2.049 29 L HA 0.065 4.407 4.340 0.004 0.000 0.203 29 L C 1.112 177.856 176.870 -0.210 0.000 1.074 29 L CA 0.863 55.666 54.840 -0.062 0.000 0.749 29 L CB -0.398 41.655 42.059 -0.011 0.000 0.907 29 L HN 0.189 nan 8.230 nan 0.000 0.439 30 Y N -1.130 119.145 120.300 -0.041 0.000 2.534 30 Y HA 0.345 4.897 4.550 0.004 0.000 0.338 30 Y C 1.462 177.365 175.900 0.004 0.000 1.279 30 Y CA -0.380 57.699 58.100 -0.035 0.000 1.436 30 Y CB -0.127 38.304 38.460 -0.049 0.000 1.573 30 Y HN -0.197 nan 8.280 nan 0.000 0.567 31 G N -0.758 108.167 108.800 0.209 0.000 2.603 31 G HA2 0.285 4.247 3.960 0.004 0.000 0.214 31 G HA3 0.285 4.247 3.960 0.004 0.000 0.214 31 G C -0.083 174.892 174.900 0.125 0.000 1.140 31 G CA 0.723 45.916 45.100 0.155 0.000 0.800 31 G HN 0.371 nan 8.290 nan 0.000 0.533 32 V N -2.699 117.282 119.914 0.112 0.000 3.181 32 V HA 0.558 4.680 4.120 0.004 0.000 0.314 32 V C 0.948 177.062 176.094 0.033 0.000 1.173 32 V CA -0.541 61.794 62.300 0.059 0.000 1.052 32 V CB 1.766 33.609 31.823 0.033 0.000 1.123 32 V HN 0.136 nan 8.190 nan 0.000 0.454 33 E N 0.720 120.926 120.200 0.010 0.000 2.190 33 E HA 0.064 4.416 4.350 0.004 0.000 0.191 33 E C 0.338 176.921 176.600 -0.027 0.000 0.978 33 E CA 0.829 57.227 56.400 -0.003 0.000 0.839 33 E CB 0.405 30.105 29.700 -0.000 0.000 0.787 33 E HN 0.974 nan 8.360 nan 0.000 0.473 34 E N 1.194 121.373 120.200 -0.035 0.000 2.343 34 E HA 0.232 4.584 4.350 0.004 0.000 0.278 34 E C -1.282 175.285 176.600 -0.055 0.000 0.910 34 E CA -0.845 55.524 56.400 -0.052 0.000 0.757 34 E CB 1.311 30.990 29.700 -0.035 0.000 1.218 34 E HN -0.287 nan 8.360 nan 0.000 0.435 35 D N 2.643 123.001 120.400 -0.070 0.000 2.488 35 D HA -0.030 4.612 4.640 0.004 0.000 0.238 35 D C -0.403 175.898 176.300 0.002 0.000 1.138 35 D CA 0.655 54.626 54.000 -0.048 0.000 0.873 35 D CB 0.830 41.630 40.800 -0.000 0.000 1.183 35 D HN 0.411 nan 8.370 nan 0.000 0.458 36 Q N 1.403 121.191 119.800 -0.020 0.000 2.553 36 Q HA 0.136 4.479 4.340 0.004 0.000 0.221 36 Q C -0.164 175.868 176.000 0.053 0.000 1.219 36 Q CA -0.203 55.587 55.803 -0.021 0.000 0.955 36 Q CB 0.405 29.087 28.738 -0.094 0.000 1.399 36 Q HN 0.324 nan 8.270 nan 0.000 0.551 37 T N 1.584 116.165 114.554 0.044 0.000 2.855 37 T HA 0.177 4.529 4.350 0.004 0.000 0.314 37 T C -0.096 174.546 174.700 -0.096 0.000 1.077 37 T CA -0.111 61.958 62.100 -0.052 0.000 1.095 37 T CB 0.595 69.406 68.868 -0.095 0.000 0.987 37 T HN 0.410 nan 8.240 nan 0.000 0.546 38 L N 1.691 122.807 121.223 -0.179 0.000 2.341 38 L HA 0.448 4.790 4.340 0.004 0.000 0.278 38 L C -0.129 176.659 176.870 -0.137 0.000 1.005 38 L CA -0.911 53.854 54.840 -0.126 0.000 0.818 38 L CB 1.909 43.903 42.059 -0.107 0.000 1.259 38 L HN 0.617 nan 8.230 nan 0.000 0.418 39 E N 3.853 123.997 120.200 -0.094 0.000 2.257 39 E HA 0.306 4.658 4.350 0.004 0.000 0.278 39 E C -1.226 175.327 176.600 -0.079 0.000 1.049 39 E CA 0.007 56.356 56.400 -0.084 0.000 0.876 39 E CB 0.678 30.341 29.700 -0.062 0.000 1.035 39 E HN 0.400 nan 8.360 nan 0.000 0.419 40 L N 6.715 127.887 121.223 -0.086 0.000 2.309 40 L HA 0.455 4.797 4.340 0.004 0.000 0.282 40 L C -1.898 174.933 176.870 -0.065 0.000 1.036 40 L CA -2.415 52.379 54.840 -0.077 0.000 0.806 40 L CB 1.235 43.243 42.059 -0.086 0.000 1.220 40 L HN 0.524 nan 8.230 nan 0.000 0.429 41 P HA -0.132 nan 4.420 nan 0.000 0.263 41 P C 0.821 178.089 177.300 -0.054 0.000 1.162 41 P CA 0.457 63.525 63.100 -0.052 0.000 0.758 41 P CB 0.557 32.225 31.700 -0.053 0.000 0.773 42 T N 0.987 115.512 114.554 -0.048 0.000 2.720 42 T HA -0.169 4.184 4.350 0.004 0.000 0.268 42 T C 1.789 176.460 174.700 -0.049 0.000 1.037 42 T CA 2.098 64.169 62.100 -0.047 0.000 1.144 42 T CB -0.568 68.277 68.868 -0.039 0.000 0.864 42 T HN 0.494 nan 8.240 nan 0.000 0.444 43 S N 0.746 116.419 115.700 -0.044 0.000 2.428 43 S HA 0.218 4.690 4.470 0.004 0.000 0.230 43 S C 2.394 176.965 174.600 -0.048 0.000 1.014 43 S CA 0.897 59.072 58.200 -0.041 0.000 0.957 43 S CB -0.646 62.534 63.200 -0.034 0.000 0.784 43 S HN 0.670 nan 8.310 nan 0.000 0.499 44 A N 2.269 125.056 122.820 -0.055 0.000 1.874 44 A HA 0.111 4.434 4.320 0.004 0.000 0.214 44 A C 2.233 179.769 177.584 -0.080 0.000 1.189 44 A CA 1.136 53.140 52.037 -0.055 0.000 0.615 44 A CB -0.541 18.426 19.000 -0.055 0.000 0.830 44 A HN 0.497 nan 8.150 nan 0.000 0.443 45 K N -0.223 120.121 120.400 -0.093 0.000 2.152 45 K HA -0.173 4.149 4.320 0.004 0.000 0.206 45 K C 1.365 177.877 176.600 -0.146 0.000 1.048 45 K CA 1.421 57.631 56.287 -0.127 0.000 0.933 45 K CB -0.195 32.243 32.500 -0.103 0.000 0.721 45 K HN 0.425 nan 8.250 nan 0.000 0.447 46 D N 0.876 121.214 120.400 -0.104 0.000 2.084 46 D HA -0.140 4.502 4.640 0.004 0.000 0.194 46 D C 1.890 178.129 176.300 -0.102 0.000 0.990 46 D CA 1.102 55.050 54.000 -0.088 0.000 0.826 46 D CB -0.223 40.545 40.800 -0.053 0.000 0.971 46 D HN 0.078 nan 8.370 nan 0.000 0.453 47 I N 1.480 122.003 120.570 -0.078 0.000 2.151 47 I HA -0.303 3.869 4.170 0.004 0.000 0.243 47 I C 2.486 178.494 176.117 -0.182 0.000 1.080 47 I CA 1.414 62.696 61.300 -0.030 0.000 1.339 47 I CB -0.301 37.741 38.000 0.070 0.000 1.039 47 I HN -0.072 nan 8.210 nan 0.000 0.409 48 A N 0.102 122.622 122.820 -0.499 0.000 1.865 48 A HA -0.318 4.005 4.320 0.004 0.000 0.217 48 A C 2.339 179.474 177.584 -0.749 0.000 1.191 48 A CA 2.194 53.440 52.037 -1.319 0.000 0.623 48 A CB -0.879 17.544 19.000 -0.963 0.000 0.826 48 A HN 0.560 nan 8.150 nan 0.000 0.444 49 E N -0.299 119.676 120.200 -0.374 0.000 2.038 49 E HA -0.305 4.047 4.350 0.004 0.000 0.195 49 E C 2.147 178.667 176.600 -0.133 0.000 1.000 49 E CA 1.713 57.989 56.400 -0.206 0.000 0.803 49 E CB -0.309 29.311 29.700 -0.133 0.000 0.750 49 E HN 0.747 nan 8.360 nan 0.000 0.448 50 Q N -0.050 119.690 119.800 -0.099 0.000 2.030 50 Q HA -0.130 4.212 4.340 0.004 0.000 0.204 50 Q C 1.936 177.947 176.000 0.018 0.000 0.986 50 Q CA 1.564 57.350 55.803 -0.027 0.000 0.843 50 Q CB -0.123 28.612 28.738 -0.006 0.000 0.904 50 Q HN 0.378 nan 8.270 nan 0.000 0.420 51 N N -0.665 118.068 118.700 0.055 0.000 2.461 51 N HA -0.001 4.741 4.740 0.004 0.000 0.188 51 N C 0.499 176.138 175.510 0.215 0.000 1.134 51 N CA 0.961 54.126 53.050 0.191 0.000 0.878 51 N CB 0.819 39.554 38.487 0.414 0.000 0.972 51 N HN 0.391 nan 8.380 nan 0.000 0.456 52 G N 1.520 110.363 108.800 0.070 0.000 2.225 52 G HA2 -0.251 3.712 3.960 0.004 0.000 0.264 52 G HA3 -0.251 3.712 3.960 0.004 0.000 0.264 52 G C -0.265 174.731 174.900 0.159 0.000 1.060 52 G CA 0.296 45.439 45.100 0.071 0.000 0.833 52 G HN 0.449 nan 8.290 nan 0.000 0.498 53 F N -1.093 118.868 119.950 0.019 0.000 2.563 53 F HA 0.770 5.300 4.527 0.004 0.000 0.316 53 F C -0.223 175.588 175.800 0.018 0.000 1.076 53 F CA -2.353 55.660 58.000 0.022 0.000 0.921 53 F CB 1.218 40.231 39.000 0.022 0.000 1.209 53 F HN -0.067 nan 8.300 nan 0.000 0.462 54 D N 2.737 123.232 120.400 0.158 0.000 2.443 54 D HA 0.242 4.884 4.640 0.004 0.000 0.239 54 D C -0.579 175.779 176.300 0.097 0.000 1.136 54 D CA 0.641 54.683 54.000 0.071 0.000 0.879 54 D CB 1.594 42.459 40.800 0.109 0.000 1.195 54 D HN 0.782 nan 8.370 nan 0.000 0.443 55 I N 1.210 121.776 120.570 -0.008 0.000 2.468 55 I HA 0.257 4.429 4.170 0.004 0.000 0.285 55 I C -1.169 174.933 176.117 -0.024 0.000 1.039 55 I CA -0.626 60.682 61.300 0.014 0.000 1.074 55 I CB 0.745 38.719 38.000 -0.042 0.000 1.228 55 I HN 0.070 nan 8.210 nan 0.000 0.436 56 K N 5.288 125.686 120.400 -0.003 0.000 2.378 56 K HA 0.692 5.014 4.320 0.004 0.000 0.252 56 K C -0.603 175.881 176.600 -0.193 0.000 0.931 56 K CA -0.784 55.438 56.287 -0.108 0.000 0.794 56 K CB 2.305 34.812 32.500 0.012 0.000 1.181 56 K HN 0.685 nan 8.250 nan 0.000 0.425 57 G N 2.199 110.736 108.800 -0.438 0.000 2.470 57 G HA2 0.614 4.576 3.960 0.004 0.000 0.320 57 G HA3 0.614 4.576 3.960 0.004 0.000 0.320 57 G C -1.493 173.015 174.900 -0.652 0.000 1.245 57 G CA -0.259 44.623 45.100 -0.363 0.000 0.935 57 G HN 0.435 nan 8.290 nan 0.000 0.476 58 Y N 0.177 120.456 120.300 -0.035 0.000 2.638 58 Y HA 0.714 5.266 4.550 0.003 0.000 0.339 58 Y C 0.208 176.028 175.900 -0.133 0.000 1.084 58 Y CA -1.198 56.838 58.100 -0.106 0.000 1.068 58 Y CB 2.546 40.923 38.460 -0.139 0.000 1.294 58 Y HN 0.511 nan 8.280 nan 0.000 0.480 59 R N 1.391 121.854 120.500 -0.062 0.000 2.621 59 R HA 0.567 4.909 4.340 0.004 0.000 0.284 59 R C -2.281 173.869 176.300 -0.250 0.000 0.998 59 R CA -0.538 55.513 56.100 -0.082 0.000 0.895 59 R CB 1.204 31.488 30.300 -0.026 0.000 1.195 59 R HN 0.647 nan 8.270 nan 0.000 0.450 60 F N 0.678 120.687 119.950 0.098 0.000 2.492 60 F HA 0.482 5.011 4.527 0.003 0.000 0.327 60 F C 0.799 176.661 175.800 0.104 0.000 1.079 60 F CA -0.503 57.575 58.000 0.130 0.000 0.967 60 F CB 2.386 41.529 39.000 0.238 0.000 1.169 60 F HN 0.314 nan 8.300 nan 0.000 0.472 61 T N 0.800 115.524 114.554 0.284 0.000 2.916 61 T HA 0.867 5.219 4.350 0.004 0.000 0.292 61 T C -1.095 173.701 174.700 0.161 0.000 1.064 61 T CA -0.456 61.746 62.100 0.171 0.000 1.011 61 T CB 1.437 70.361 68.868 0.094 0.000 1.152 61 T HN 0.798 nan 8.240 nan 0.000 0.510 62 A N 1.758 124.644 122.820 0.110 0.000 2.437 62 A HA 0.844 5.166 4.320 0.004 0.000 0.292 62 A C -0.299 177.305 177.584 0.034 0.000 1.173 62 A CA -0.943 51.140 52.037 0.076 0.000 0.785 62 A CB 1.177 20.232 19.000 0.090 0.000 1.351 62 A HN 0.981 nan 8.150 nan 0.000 0.431 63 R N 0.755 121.258 120.500 0.006 0.000 2.539 63 R HA 0.335 4.677 4.340 0.004 0.000 0.275 63 R C -0.331 175.970 176.300 0.001 0.000 1.077 63 R CA -0.214 55.879 56.100 -0.012 0.000 1.097 63 R CB 0.645 30.919 30.300 -0.043 0.000 1.018 63 R HN 0.721 nan 8.270 nan 0.000 0.483 64 E N 1.986 122.185 120.200 -0.002 0.000 2.338 64 E HA 0.026 4.378 4.350 0.004 0.000 0.272 64 E C -0.761 175.840 176.600 0.002 0.000 1.029 64 E CA -0.198 56.205 56.400 0.005 0.000 0.872 64 E CB 0.838 30.541 29.700 0.005 0.000 1.015 64 E HN 0.562 nan 8.360 nan 0.000 0.417 65 E N 3.057 123.262 120.200 0.009 0.000 2.222 65 E HA 0.092 4.445 4.350 0.004 0.000 0.272 65 E C 0.399 177.003 176.600 0.008 0.000 0.982 65 E CA -0.495 55.910 56.400 0.008 0.000 0.842 65 E CB 1.609 31.317 29.700 0.014 0.000 1.144 65 E HN 0.554 nan 8.360 nan 0.000 0.397 66 Q N 0.259 120.062 119.800 0.006 0.000 2.062 66 Q HA -0.092 4.250 4.340 0.004 0.000 0.196 66 Q C 1.794 177.799 176.000 0.008 0.000 0.967 66 Q CA 1.774 57.580 55.803 0.005 0.000 0.832 66 Q CB 0.163 28.903 28.738 0.003 0.000 0.899 66 Q HN 0.649 nan 8.270 nan 0.000 0.442 67 T N -2.513 112.047 114.554 0.010 0.000 3.122 67 T HA 0.259 4.611 4.350 0.004 0.000 0.250 67 T C 0.275 174.984 174.700 0.015 0.000 1.067 67 T CA -0.298 61.809 62.100 0.011 0.000 0.966 67 T CB 0.331 69.206 68.868 0.011 0.000 1.002 67 T HN -0.060 nan 8.240 nan 0.000 0.542 68 R N 0.557 121.067 120.500 0.017 0.000 2.522 68 R HA 0.443 4.785 4.340 0.004 0.000 0.283 68 R C -1.161 175.153 176.300 0.023 0.000 1.074 68 R CA -0.655 55.458 56.100 0.021 0.000 0.925 68 R CB 1.422 31.737 30.300 0.026 0.000 1.205 68 R HN 0.093 nan 8.270 nan 0.000 0.436 69 K N 2.763 123.178 120.400 0.024 0.000 2.355 69 K HA 0.159 4.481 4.320 0.004 0.000 0.270 69 K C -0.255 176.365 176.600 0.033 0.000 1.003 69 K CA -0.176 56.127 56.287 0.026 0.000 0.957 69 K CB 0.614 33.129 32.500 0.024 0.000 0.939 69 K HN 0.488 nan 8.250 nan 0.000 0.482 70 R N 2.748 123.268 120.500 0.034 0.000 2.504 70 R HA -0.058 4.285 4.340 0.004 0.000 0.291 70 R C -0.064 176.265 176.300 0.048 0.000 0.974 70 R CA 0.520 56.645 56.100 0.042 0.000 1.077 70 R CB -0.003 30.319 30.300 0.038 0.000 0.926 70 R HN 0.354 nan 8.270 nan 0.000 0.407 71 R N 3.571 124.107 120.500 0.059 0.000 3.070 71 R HA 0.229 4.571 4.340 0.004 0.000 0.252 71 R C -0.190 176.149 176.300 0.066 0.000 1.370 71 R CA -0.418 55.722 56.100 0.066 0.000 1.482 71 R CB 0.370 30.713 30.300 0.072 0.000 1.220 71 R HN 0.411 nan 8.270 nan 0.000 0.622 72 I N 2.347 122.952 120.570 0.059 0.000 2.416 72 I HA 0.237 4.409 4.170 0.004 0.000 0.288 72 I C 0.412 176.556 176.117 0.045 0.000 1.051 72 I CA -0.388 60.939 61.300 0.045 0.000 1.375 72 I CB 1.081 39.104 38.000 0.038 0.000 1.407 72 I HN 0.069 nan 8.210 nan 0.000 0.516 73 V N 6.812 126.732 119.914 0.010 0.000 2.971 73 V HA 0.477 4.600 4.120 0.004 0.000 0.309 73 V C -0.340 175.720 176.094 -0.057 0.000 1.130 73 V CA -0.896 61.401 62.300 -0.005 0.000 0.964 73 V CB 3.191 35.028 31.823 0.024 0.000 1.029 73 V HN 0.684 nan 8.190 nan 0.000 0.427 74 R N 1.774 122.221 120.500 -0.089 0.000 2.393 74 R HA 0.760 5.102 4.340 0.004 0.000 0.315 74 R C -1.003 175.248 176.300 -0.082 0.000 0.952 74 R CA -0.357 55.694 56.100 -0.080 0.000 0.842 74 R CB 1.798 32.045 30.300 -0.087 0.000 1.163 74 R HN 0.705 nan 8.270 nan 0.000 0.450 75 V N 0.633 120.529 119.914 -0.031 0.000 2.667 75 V HA 0.934 5.056 4.120 0.004 0.000 0.308 75 V C 0.011 176.131 176.094 0.045 0.000 1.048 75 V CA -0.770 61.546 62.300 0.028 0.000 0.928 75 V CB 1.949 33.825 31.823 0.089 0.000 1.004 75 V HN 0.750 nan 8.190 nan 0.000 0.444 76 G N 2.417 111.245 108.800 0.046 0.000 2.660 76 G HA2 0.717 4.679 3.960 0.004 0.000 0.305 76 G HA3 0.717 4.679 3.960 0.004 0.000 0.305 76 G C -0.327 174.604 174.900 0.051 0.000 1.329 76 G CA -0.162 44.958 45.100 0.034 0.000 1.000 76 G HN 1.468 nan 8.290 nan 0.000 0.514 77 A N 3.017 125.890 122.820 0.089 0.000 2.290 77 A HA 0.773 5.095 4.320 0.004 0.000 0.310 77 A C -0.066 177.545 177.584 0.046 0.000 1.202 77 A CA -0.502 51.590 52.037 0.091 0.000 0.837 77 A CB 0.322 19.408 19.000 0.143 0.000 1.139 77 A HN 0.726 nan 8.150 nan 0.000 0.509 78 I N 2.485 123.047 120.570 -0.014 0.000 2.382 78 I HA 0.336 4.508 4.170 0.004 0.000 0.286 78 I C 0.022 176.116 176.117 -0.039 0.000 1.002 78 I CA -0.506 60.761 61.300 -0.056 0.000 1.135 78 I CB 1.549 39.452 38.000 -0.162 0.000 1.288 78 I HN 0.813 nan 8.210 nan 0.000 0.448 79 Q N 6.404 126.203 119.800 -0.002 0.000 2.282 79 Q HA 0.638 4.981 4.340 0.004 0.000 0.260 79 Q C -1.276 174.719 176.000 -0.008 0.000 0.964 79 Q CA -0.844 54.961 55.803 0.002 0.000 0.880 79 Q CB 2.441 31.195 28.738 0.027 0.000 1.286 79 Q HN 0.753 nan 8.270 nan 0.000 0.445 80 N N 0.432 119.127 118.700 -0.009 0.000 2.934 80 N HA 0.352 5.094 4.740 0.004 0.000 0.253 80 N C -1.395 174.113 175.510 -0.004 0.000 1.466 80 N CA -0.542 52.508 53.050 0.001 0.000 0.858 80 N CB 1.763 40.256 38.487 0.010 0.000 1.459 80 N HN 0.746 nan 8.380 nan 0.000 0.532 81 S N -0.452 115.254 115.700 0.010 0.000 2.664 81 S HA 0.616 5.089 4.470 0.004 0.000 0.304 81 S C 0.761 175.370 174.600 0.014 0.000 1.099 81 S CA -0.951 57.245 58.200 -0.006 0.000 1.003 81 S CB 0.775 63.980 63.200 0.009 0.000 1.092 81 S HN 0.688 nan 8.310 nan 0.000 0.525 82 I N -0.462 120.103 120.570 -0.009 0.000 3.112 82 I HA 0.300 4.472 4.170 0.004 0.000 0.284 82 I C 0.235 176.359 176.117 0.012 0.000 1.227 82 I CA -0.496 60.803 61.300 -0.000 0.000 1.369 82 I CB 0.256 38.231 38.000 -0.041 0.000 1.376 82 I HN 0.411 nan 8.210 nan 0.000 0.608 83 V N 4.063 123.989 119.914 0.021 0.000 3.029 83 V HA 0.250 4.372 4.120 0.004 0.000 0.230 83 V C 0.579 176.689 176.094 0.026 0.000 1.254 83 V CA 0.455 62.775 62.300 0.033 0.000 1.276 83 V CB 0.499 32.351 31.823 0.049 0.000 1.080 83 V HN 0.771 nan 8.190 nan 0.000 0.495 84 I N -0.171 120.414 120.570 0.023 0.000 2.525 84 I HA 0.594 4.767 4.170 0.004 0.000 0.301 84 I C -2.482 173.645 176.117 0.017 0.000 0.992 84 I CA -2.534 58.779 61.300 0.022 0.000 1.162 84 I CB 1.111 39.126 38.000 0.023 0.000 1.332 84 I HN 0.029 nan 8.210 nan 0.000 0.458 85 P HA -0.034 nan 4.420 nan 0.000 0.264 85 P C 0.943 178.265 177.300 0.036 0.000 1.179 85 P CA 0.107 63.212 63.100 0.010 0.000 0.763 85 P CB 0.411 32.123 31.700 0.020 0.000 0.806 86 T N -1.661 112.901 114.554 0.014 0.000 2.946 86 T HA -0.120 4.232 4.350 0.004 0.000 0.271 86 T C 0.892 175.746 174.700 0.256 0.000 1.104 86 T CA 1.294 63.471 62.100 0.128 0.000 1.114 86 T CB -1.247 67.597 68.868 -0.040 0.000 0.867 86 T HN 0.558 nan 8.240 nan 0.000 0.513 87 T N 0.046 114.686 114.554 0.143 0.000 3.579 87 T HA 0.736 5.088 4.350 0.004 0.000 0.328 87 T C -0.230 174.501 174.700 0.053 0.000 1.481 87 T CA -0.383 61.778 62.100 0.101 0.000 1.144 87 T CB -0.215 68.701 68.868 0.079 0.000 1.205 87 T HN 0.652 nan 8.240 nan 0.000 0.812 88 A N 2.899 125.746 122.820 0.045 0.000 2.594 88 A HA 0.721 5.044 4.320 0.004 0.000 0.296 88 A C -3.111 174.461 177.584 -0.019 0.000 1.056 88 A CA -1.759 50.284 52.037 0.010 0.000 0.693 88 A CB 0.600 19.612 19.000 0.020 0.000 1.278 88 A HN 0.342 nan 8.150 nan 0.000 0.408 89 P HA -0.017 nan 4.420 nan 0.000 0.257 89 P C 1.209 178.426 177.300 -0.140 0.000 1.153 89 P CA 0.521 63.557 63.100 -0.106 0.000 0.762 89 P CB -0.039 31.602 31.700 -0.098 0.000 0.743 90 I N 1.862 122.290 120.570 -0.237 0.000 2.399 90 I HA -0.237 3.936 4.170 0.004 0.000 0.254 90 I C 1.502 177.317 176.117 -0.503 0.000 1.146 90 I CA 1.584 62.608 61.300 -0.459 0.000 1.412 90 I CB -0.854 36.607 38.000 -0.899 0.000 1.076 90 I HN 0.285 nan 8.210 nan 0.000 0.432 91 E N 0.940 120.919 120.200 -0.367 0.000 2.107 91 E HA -0.176 4.176 4.350 0.004 0.000 0.191 91 E C 1.996 178.423 176.600 -0.289 0.000 0.982 91 E CA 0.837 57.033 56.400 -0.341 0.000 0.809 91 E CB -0.056 29.493 29.700 -0.251 0.000 0.756 91 E HN 0.409 nan 8.360 nan 0.000 0.459 92 K N 1.138 121.426 120.400 -0.186 0.000 2.057 92 K HA -0.150 4.172 4.320 0.004 0.000 0.207 92 K C 2.098 178.632 176.600 -0.110 0.000 1.049 92 K CA 1.306 57.518 56.287 -0.124 0.000 0.931 92 K CB -0.100 32.358 32.500 -0.070 0.000 0.714 92 K HN 0.102 nan 8.250 nan 0.000 0.440 93 Q N -0.391 119.369 119.800 -0.067 0.000 2.020 93 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 93 Q C 2.288 178.264 176.000 -0.041 0.000 0.982 93 Q CA 1.568 57.383 55.803 0.021 0.000 0.838 93 Q CB -0.215 28.641 28.738 0.197 0.000 0.899 93 Q HN 0.238 nan 8.270 nan 0.000 0.423 94 R N 0.980 121.400 120.500 -0.133 0.000 2.096 94 R HA -0.175 4.167 4.340 0.004 0.000 0.235 94 R C 2.010 177.857 176.300 -0.754 0.000 1.127 94 R CA 1.398 57.257 56.100 -0.401 0.000 0.968 94 R CB 0.005 29.980 30.300 -0.540 0.000 0.861 94 R HN 0.283 nan 8.270 nan 0.000 0.440 95 E N -0.431 119.393 120.200 -0.626 0.000 2.106 95 E HA -0.159 4.193 4.350 0.004 0.000 0.192 95 E C 1.736 178.334 176.600 -0.004 0.000 0.984 95 E CA 0.957 57.127 56.400 -0.384 0.000 0.806 95 E CB -0.002 29.564 29.700 -0.222 0.000 0.750 95 E HN 0.484 nan 8.360 nan 0.000 0.458 96 A N 0.945 123.753 122.820 -0.020 0.000 1.898 96 A HA -0.159 4.163 4.320 0.004 0.000 0.216 96 A C 2.083 179.742 177.584 0.126 0.000 1.181 96 A CA 1.168 53.242 52.037 0.061 0.000 0.620 96 A CB -0.541 18.481 19.000 0.036 0.000 0.819 96 A HN 0.243 nan 8.150 nan 0.000 0.442 97 I N -2.327 118.314 120.570 0.118 0.000 2.315 97 I HA -0.260 3.912 4.170 0.004 0.000 0.248 97 I C 2.386 178.778 176.117 0.458 0.000 1.117 97 I CA 0.879 62.316 61.300 0.228 0.000 1.404 97 I CB -0.426 37.676 38.000 0.169 0.000 1.071 97 I HN 0.430 nan 8.210 nan 0.000 0.419 98 W N 1.866 123.279 121.300 0.188 0.000 2.301 98 W HA -0.233 4.431 4.660 0.005 0.000 0.325 98 W C 2.621 179.240 176.519 0.167 0.000 1.250 98 W CA 1.262 58.746 57.345 0.233 0.000 1.261 98 W CB -1.345 28.188 29.460 0.122 0.000 1.157 98 W HN 0.186 nan 8.180 nan 0.000 0.473 99 N N -0.162 118.763 118.700 0.375 0.000 2.188 99 N HA -0.141 4.602 4.740 0.004 0.000 0.184 99 N C 1.690 177.289 175.510 0.149 0.000 1.018 99 N CA 1.391 54.572 53.050 0.218 0.000 0.858 99 N CB -0.671 37.920 38.487 0.173 0.000 0.989 99 N HN 0.245 nan 8.380 nan 0.000 0.426 100 K N 0.602 121.091 120.400 0.148 0.000 2.025 100 K HA -0.015 4.307 4.320 0.004 0.000 0.207 100 K C 1.824 178.428 176.600 0.006 0.000 1.049 100 K CA 0.838 57.169 56.287 0.074 0.000 0.933 100 K CB 0.075 32.621 32.500 0.077 0.000 0.714 100 K HN -0.074 nan 8.250 nan 0.000 0.438 101 V N 1.526 121.481 119.914 0.068 0.000 2.548 101 V HA -0.191 3.931 4.120 0.004 0.000 0.249 101 V C 1.973 178.022 176.094 -0.075 0.000 1.055 101 V CA 1.446 63.716 62.300 -0.050 0.000 1.065 101 V CB -0.357 31.443 31.823 -0.039 0.000 0.681 101 V HN 0.302 nan 8.190 nan 0.000 0.462 102 K N 0.733 121.145 120.400 0.021 0.000 2.059 102 K HA -0.244 4.079 4.320 0.004 0.000 0.212 102 K C 2.249 178.863 176.600 0.023 0.000 1.050 102 K CA 2.214 58.511 56.287 0.018 0.000 0.927 102 K CB -0.526 32.005 32.500 0.052 0.000 0.714 102 K HN 0.728 nan 8.250 nan 0.000 0.447 103 T N -1.001 113.560 114.554 0.012 0.000 2.985 103 T HA -0.027 4.326 4.350 0.004 0.000 0.266 103 T C 1.892 176.576 174.700 -0.026 0.000 1.076 103 T CA 0.758 62.878 62.100 0.032 0.000 1.135 103 T CB -0.072 68.841 68.868 0.074 0.000 0.890 103 T HN 0.081 nan 8.240 nan 0.000 0.480 104 M N 0.693 120.167 119.600 -0.209 0.000 2.200 104 M HA 0.177 4.659 4.480 0.004 0.000 0.265 104 M C 2.226 178.429 176.300 -0.161 0.000 1.066 104 M CA 1.397 56.469 55.300 -0.378 0.000 1.127 104 M CB -0.578 31.650 32.600 -0.619 0.000 1.379 104 M HN 0.242 nan 8.290 nan 0.000 0.420 105 I N -0.084 120.411 120.570 -0.125 0.000 2.493 105 I HA -0.234 3.938 4.170 0.004 0.000 0.254 105 I C 2.506 178.567 176.117 -0.093 0.000 1.160 105 I CA 1.007 62.259 61.300 -0.081 0.000 1.445 105 I CB -0.523 37.453 38.000 -0.040 0.000 1.086 105 I HN 0.296 nan 8.210 nan 0.000 0.433 106 K N 1.623 121.989 120.400 -0.057 0.000 2.057 106 K HA -0.137 4.185 4.320 0.004 0.000 0.206 106 K C 2.282 178.762 176.600 -0.199 0.000 1.050 106 K CA 1.388 57.558 56.287 -0.196 0.000 0.935 106 K CB -0.057 32.445 32.500 0.003 0.000 0.715 106 K HN 0.307 nan 8.250 nan 0.000 0.439 107 A N 1.000 123.800 122.820 -0.033 0.000 1.930 107 A HA -0.060 4.262 4.320 0.004 0.000 0.217 107 A C 2.270 179.832 177.584 -0.038 0.000 1.175 107 A CA 1.683 53.737 52.037 0.027 0.000 0.627 107 A CB -0.624 18.528 19.000 0.253 0.000 0.815 107 A HN 0.442 nan 8.150 nan 0.000 0.443 108 A N -0.100 122.685 122.820 -0.058 0.000 1.933 108 A HA 0.162 4.484 4.320 0.004 0.000 0.218 108 A C 2.457 179.947 177.584 -0.158 0.000 1.175 108 A CA 1.995 53.981 52.037 -0.085 0.000 0.628 108 A CB -0.877 18.073 19.000 -0.084 0.000 0.814 108 A HN 0.985 nan 8.150 nan 0.000 0.444 109 A N -0.090 122.562 122.820 -0.280 0.000 1.873 109 A HA -0.149 4.173 4.320 0.004 0.000 0.215 109 A C 1.921 179.343 177.584 -0.271 0.000 1.186 109 A CA 1.511 53.311 52.037 -0.396 0.000 0.616 109 A CB -0.478 17.924 19.000 -0.998 0.000 0.823 109 A HN 0.613 nan 8.150 nan 0.000 0.442 110 E N -0.237 119.822 120.200 -0.234 0.000 2.208 110 E HA -0.014 4.338 4.350 0.004 0.000 0.193 110 E C 1.947 178.487 176.600 -0.101 0.000 0.988 110 E CA 0.681 56.995 56.400 -0.144 0.000 0.828 110 E CB -0.217 29.415 29.700 -0.114 0.000 0.763 110 E HN 0.591 nan 8.360 nan 0.000 0.478 111 A N 0.788 123.551 122.820 -0.095 0.000 2.239 111 A HA 0.149 4.471 4.320 0.004 0.000 0.209 111 A C 1.639 179.176 177.584 -0.078 0.000 1.171 111 A CA 0.845 52.837 52.037 -0.074 0.000 0.768 111 A CB -0.498 18.468 19.000 -0.057 0.000 0.790 111 A HN 0.310 nan 8.150 nan 0.000 0.478 112 G N -1.531 107.212 108.800 -0.097 0.000 2.182 112 G HA2 -0.254 3.708 3.960 0.004 0.000 0.248 112 G HA3 -0.254 3.708 3.960 0.004 0.000 0.248 112 G C 0.212 175.045 174.900 -0.112 0.000 1.042 112 G CA -0.016 45.028 45.100 -0.094 0.000 0.775 112 G HN 0.581 nan 8.290 nan 0.000 0.501 113 C N -0.601 118.622 119.300 -0.127 0.000 2.700 113 C HA 0.393 4.855 4.460 0.004 0.000 0.397 113 C C 1.788 176.638 174.990 -0.233 0.000 1.301 113 C CA 0.576 59.506 59.018 -0.148 0.000 2.219 113 C CB 0.479 28.148 27.740 -0.120 0.000 2.699 113 C HN 0.717 nan 8.230 nan 0.000 0.669 114 N N 0.090 118.586 118.700 -0.341 0.000 2.382 114 N HA 0.305 5.048 4.740 0.004 0.000 0.200 114 N C -0.761 174.407 175.510 -0.570 0.000 1.122 114 N CA 0.137 52.765 53.050 -0.703 0.000 0.870 114 N CB 0.242 38.018 38.487 -1.185 0.000 1.176 114 N HN 0.536 nan 8.380 nan 0.000 0.474 115 I N 1.134 121.537 120.570 -0.278 0.000 2.478 115 I HA 0.381 4.553 4.170 0.004 0.000 0.287 115 I C -1.178 174.880 176.117 -0.097 0.000 1.042 115 I CA -0.932 60.288 61.300 -0.134 0.000 1.067 115 I CB 2.553 40.565 38.000 0.020 0.000 1.233 115 I HN -0.270 nan 8.210 nan 0.000 0.431 116 V N 4.972 124.796 119.914 -0.150 0.000 2.680 116 V HA 0.560 4.682 4.120 0.004 0.000 0.309 116 V C -0.885 175.064 176.094 -0.241 0.000 1.052 116 V CA -0.470 61.741 62.300 -0.148 0.000 0.908 116 V CB 2.240 33.980 31.823 -0.140 0.000 1.001 116 V HN 0.914 nan 8.190 nan 0.000 0.431 117 C N 3.841 123.014 119.300 -0.212 0.000 2.783 117 C HA 0.816 5.278 4.460 0.004 0.000 0.312 117 C C 0.361 175.231 174.990 -0.201 0.000 1.182 117 C CA 0.059 58.913 59.018 -0.274 0.000 1.432 117 C CB 1.356 28.874 27.740 -0.369 0.000 1.933 117 C HN 1.099 nan 8.230 nan 0.000 0.473 118 T N 2.515 116.925 114.554 -0.241 0.000 2.884 118 T HA 0.573 4.925 4.350 0.004 0.000 0.277 118 T C 0.103 174.778 174.700 -0.042 0.000 0.976 118 T CA -0.442 61.508 62.100 -0.250 0.000 0.956 118 T CB 1.028 69.533 68.868 -0.604 0.000 1.113 118 T HN 0.935 nan 8.240 nan 0.000 0.554 119 Q N 0.010 119.830 119.800 0.033 0.000 2.247 119 Q HA 0.353 4.695 4.340 0.004 0.000 0.184 119 Q C -0.121 175.986 176.000 0.179 0.000 1.067 119 Q CA -0.910 54.952 55.803 0.099 0.000 1.115 119 Q CB 0.446 29.222 28.738 0.064 0.000 1.147 119 Q HN 0.792 nan 8.270 nan 0.000 0.599 120 E N -0.553 119.744 120.200 0.161 0.000 2.289 120 E HA 0.304 4.656 4.350 0.004 0.000 0.278 120 E C -0.589 176.169 176.600 0.264 0.000 1.032 120 E CA 0.398 56.921 56.400 0.205 0.000 0.854 120 E CB 0.526 30.344 29.700 0.198 0.000 1.046 120 E HN 0.755 nan 8.360 nan 0.000 0.409 121 A N 5.563 128.532 122.820 0.247 0.000 2.745 121 A HA -0.152 4.171 4.320 0.004 0.000 0.296 121 A C 0.862 178.533 177.584 0.146 0.000 1.500 121 A CA 1.139 53.289 52.037 0.188 0.000 0.766 121 A CB -2.336 16.817 19.000 0.255 0.000 1.030 121 A HN 0.912 nan 8.150 nan 0.000 0.489 122 W N -1.198 120.166 121.300 0.107 0.000 2.538 122 W HA -0.032 4.631 4.660 0.004 0.000 0.254 122 W C 0.838 177.417 176.519 0.101 0.000 1.249 122 W CA 1.169 58.564 57.345 0.083 0.000 1.253 122 W CB -1.004 28.510 29.460 0.089 0.000 1.130 122 W HN 0.540 nan 8.180 nan 0.000 0.618 123 T N 1.666 115.902 114.554 -0.531 0.000 3.107 123 T HA 0.162 4.515 4.350 0.004 0.000 0.249 123 T C 0.482 175.019 174.700 -0.273 0.000 1.096 123 T CA 0.347 62.067 62.100 -0.633 0.000 1.012 123 T CB -0.329 68.134 68.868 -0.674 0.000 0.977 123 T HN 0.282 nan 8.240 nan 0.000 0.527 124 M N 0.064 119.493 119.600 -0.285 0.000 2.520 124 M HA 0.599 5.081 4.480 0.004 0.000 0.280 124 M C -3.186 172.897 176.300 -0.362 0.000 1.232 124 M CA -2.222 52.733 55.300 -0.575 0.000 0.892 124 M CB 1.928 33.926 32.600 -1.004 0.000 1.728 124 M HN -0.384 nan 8.290 nan 0.000 0.475 125 P HA 0.083 nan 4.420 nan 0.000 0.268 125 P C -0.827 176.396 177.300 -0.128 0.000 1.204 125 P CA 0.251 63.231 63.100 -0.200 0.000 0.768 125 P CB 0.205 31.742 31.700 -0.271 0.000 0.842 126 F N 3.122 123.082 119.950 0.016 0.000 2.670 126 F HA 0.182 4.711 4.527 0.003 0.000 0.345 126 F C 1.382 177.189 175.800 0.012 0.000 1.303 126 F CA -0.064 58.044 58.000 0.179 0.000 1.172 126 F CB -0.481 38.761 39.000 0.403 0.000 1.602 126 F HN 0.403 nan 8.300 nan 0.000 0.679 127 A N 3.304 125.642 122.820 -0.803 0.000 2.238 127 A HA 0.029 4.351 4.320 0.004 0.000 0.208 127 A C 1.507 178.180 177.584 -1.518 0.000 1.177 127 A CA 0.126 51.353 52.037 -1.349 0.000 0.804 127 A CB -1.018 16.877 19.000 -1.843 0.000 0.823 127 A HN 0.632 nan 8.150 nan 0.000 0.482 128 F N -0.238 119.062 119.950 -1.083 0.000 2.604 128 F HA -0.143 4.387 4.527 0.005 0.000 0.298 128 F C 2.503 177.858 175.800 -0.741 0.000 1.131 128 F CA 0.912 58.303 58.000 -1.013 0.000 1.457 128 F CB -0.893 37.470 39.000 -1.061 0.000 1.095 128 F HN 0.517 nan 8.300 nan 0.000 0.574 129 C N -1.110 117.641 119.300 -0.915 0.000 2.432 129 C HA -0.088 4.374 4.460 0.004 0.000 0.280 129 C C 2.611 176.873 174.990 -1.214 0.000 1.353 129 C CA 0.928 59.259 59.018 -1.146 0.000 1.766 129 C CB -1.759 24.861 27.740 -1.865 0.000 1.924 129 C HN 0.504 nan 8.230 nan 0.000 0.509 130 T N -2.233 111.588 114.554 -1.222 0.000 2.985 130 T HA 0.074 4.426 4.350 0.004 0.000 0.266 130 T C 1.225 175.720 174.700 -0.341 0.000 1.076 130 T CA 0.777 62.385 62.100 -0.820 0.000 1.135 130 T CB -0.477 67.998 68.868 -0.656 0.000 0.890 130 T HN 0.618 nan 8.240 nan 0.000 0.480 131 R N 0.938 121.306 120.500 -0.220 0.000 3.770 131 R HA -0.125 4.217 4.340 0.004 0.000 0.305 131 R C -0.986 175.280 176.300 -0.058 0.000 1.184 131 R CA 0.644 56.712 56.100 -0.053 0.000 0.823 131 R CB -1.890 28.343 30.300 -0.112 0.000 1.285 131 R HN 0.625 nan 8.270 nan 0.000 0.499 132 E N 0.088 120.318 120.200 0.051 0.000 2.249 132 E HA 0.161 4.513 4.350 0.004 0.000 0.280 132 E C 0.446 177.102 176.600 0.094 0.000 1.016 132 E CA -0.720 55.734 56.400 0.090 0.000 0.830 132 E CB 0.939 30.783 29.700 0.239 0.000 1.081 132 E HN -0.038 nan 8.360 nan 0.000 0.395 133 K N 1.685 121.927 120.400 -0.263 0.000 2.379 133 K HA 0.167 4.489 4.320 0.004 0.000 0.194 133 K C -0.302 175.865 176.600 -0.722 0.000 1.031 133 K CA 0.398 56.356 56.287 -0.548 0.000 1.037 133 K CB 0.339 32.275 32.500 -0.939 0.000 0.824 133 K HN 0.383 nan 8.250 nan 0.000 0.516 134 F N 1.413 121.325 119.950 -0.063 0.000 2.493 134 F HA 0.286 4.814 4.527 0.003 0.000 0.329 134 F C -1.736 173.753 175.800 -0.519 0.000 1.126 134 F CA -2.130 55.742 58.000 -0.213 0.000 0.937 134 F CB 1.846 40.756 39.000 -0.151 0.000 1.146 134 F HN -0.200 nan 8.300 nan 0.000 0.442 135 P HA 0.119 nan 4.420 nan 0.000 0.254 135 P C 0.405 177.594 177.300 -0.186 0.000 1.494 135 P CA -0.015 62.910 63.100 -0.292 0.000 0.961 135 P CB -0.207 31.287 31.700 -0.343 0.000 1.493 136 W N -1.086 120.272 121.300 0.097 0.000 2.465 136 W HA -0.042 4.619 4.660 0.002 0.000 0.268 136 W C 1.686 178.283 176.519 0.130 0.000 1.242 136 W CA -0.031 57.388 57.345 0.124 0.000 1.248 136 W CB -1.249 28.134 29.460 -0.128 0.000 1.118 136 W HN 0.006 nan 8.180 nan 0.000 0.587 137 C N 0.016 119.447 119.300 0.219 0.000 2.481 137 C HA -0.054 4.408 4.460 0.004 0.000 0.275 137 C C 2.091 177.178 174.990 0.161 0.000 1.419 137 C CA 0.565 59.689 59.018 0.177 0.000 1.773 137 C CB -1.073 26.704 27.740 0.062 0.000 1.862 137 C HN 0.350 nan 8.230 nan 0.000 0.530 138 E N -0.066 120.203 120.200 0.115 0.000 2.418 138 E HA -0.063 4.289 4.350 0.004 0.000 0.197 138 E C 1.321 177.905 176.600 -0.027 0.000 1.026 138 E CA 0.673 57.083 56.400 0.017 0.000 0.862 138 E CB -0.082 29.574 29.700 -0.073 0.000 0.799 138 E HN 0.696 nan 8.360 nan 0.000 0.518 139 F N 1.224 121.197 119.950 0.038 0.000 2.365 139 F HA -0.015 4.513 4.527 0.002 0.000 0.300 139 F C 1.300 177.123 175.800 0.039 0.000 1.090 139 F CA 0.119 58.132 58.000 0.021 0.000 1.408 139 F CB 0.091 39.108 39.000 0.028 0.000 1.060 139 F HN -0.122 nan 8.300 nan 0.000 0.534 140 A N 1.543 124.506 122.820 0.237 0.000 2.492 140 A HA 0.288 4.610 4.320 0.004 0.000 0.254 140 A C 0.206 177.875 177.584 0.142 0.000 1.091 140 A CA -0.293 51.856 52.037 0.187 0.000 0.768 140 A CB -0.214 18.895 19.000 0.182 0.000 1.028 140 A HN 0.443 nan 8.150 nan 0.000 0.498 141 E N 2.413 122.698 120.200 0.142 0.000 2.404 141 E HA 0.477 4.829 4.350 0.004 0.000 0.264 141 E C -0.955 175.721 176.600 0.128 0.000 0.946 141 E CA -0.988 55.488 56.400 0.127 0.000 0.806 141 E CB 0.917 30.701 29.700 0.140 0.000 1.334 141 E HN 0.660 nan 8.360 nan 0.000 0.429 142 E N -0.382 119.885 120.200 0.111 0.000 2.373 142 E HA 0.212 4.564 4.350 0.004 0.000 0.263 142 E C 0.557 177.224 176.600 0.112 0.000 1.073 142 E CA 0.127 56.584 56.400 0.096 0.000 0.894 142 E CB 1.270 31.007 29.700 0.063 0.000 1.008 142 E HN 0.623 nan 8.360 nan 0.000 0.420 143 A N 2.738 125.618 122.820 0.099 0.000 1.855 143 A HA -0.209 4.114 4.320 0.004 0.000 0.215 143 A C 1.940 179.633 177.584 0.182 0.000 1.191 143 A CA 1.639 53.771 52.037 0.158 0.000 0.613 143 A CB -0.200 18.895 19.000 0.159 0.000 0.829 143 A HN 0.775 nan 8.150 nan 0.000 0.442 144 E N -0.916 119.228 120.200 -0.095 0.000 2.140 144 E HA -0.053 4.299 4.350 0.004 0.000 0.191 144 E C 0.754 177.296 176.600 -0.097 0.000 0.973 144 E CA 0.724 56.897 56.400 -0.379 0.000 0.829 144 E CB 0.119 29.321 29.700 -0.831 0.000 0.781 144 E HN 0.578 nan 8.360 nan 0.000 0.466 145 N N 0.076 118.751 118.700 -0.042 0.000 2.184 145 N HA 0.080 4.822 4.740 0.004 0.000 0.206 145 N C 0.288 175.827 175.510 0.050 0.000 1.151 145 N CA 0.242 53.291 53.050 -0.001 0.000 0.878 145 N CB 0.968 39.445 38.487 -0.017 0.000 1.014 145 N HN -0.015 nan 8.380 nan 0.000 0.512 146 G N 2.599 111.451 108.800 0.086 0.000 2.414 146 G HA2 0.095 4.057 3.960 0.004 0.000 0.236 146 G HA3 0.095 4.057 3.960 0.004 0.000 0.236 146 G C -1.071 173.915 174.900 0.144 0.000 1.293 146 G CA -0.647 44.529 45.100 0.126 0.000 0.869 146 G HN -0.025 nan 8.290 nan 0.000 0.556 147 P HA -0.171 nan 4.420 nan 0.000 0.216 147 P C 1.836 179.233 177.300 0.161 0.000 1.154 147 P CA 1.726 64.955 63.100 0.216 0.000 0.865 147 P CB 0.035 31.962 31.700 0.378 0.000 0.789 148 T N -0.599 114.123 114.554 0.280 0.000 2.777 148 T HA -0.082 4.270 4.350 0.004 0.000 0.266 148 T C 1.862 176.561 174.700 -0.002 0.000 1.040 148 T CA 2.073 64.269 62.100 0.161 0.000 1.141 148 T CB -1.015 68.085 68.868 0.387 0.000 0.868 148 T HN 0.222 nan 8.240 nan 0.000 0.444 149 T N 2.416 117.051 114.554 0.136 0.000 2.737 149 T HA -0.069 4.284 4.350 0.004 0.000 0.265 149 T C 2.088 176.797 174.700 0.015 0.000 1.038 149 T CA 0.792 62.960 62.100 0.114 0.000 1.144 149 T CB -0.113 68.937 68.868 0.304 0.000 0.866 149 T HN 0.244 nan 8.240 nan 0.000 0.434 150 K N 1.392 121.803 120.400 0.018 0.000 2.015 150 K HA -0.112 4.210 4.320 0.004 0.000 0.216 150 K C 2.321 178.860 176.600 -0.101 0.000 1.052 150 K CA 1.201 57.474 56.287 -0.024 0.000 0.937 150 K CB -0.799 31.695 32.500 -0.009 0.000 0.719 150 K HN 0.302 nan 8.250 nan 0.000 0.446 151 M N 0.815 120.301 119.600 -0.190 0.000 2.065 151 M HA -0.182 4.300 4.480 0.004 0.000 0.259 151 M C 2.071 178.209 176.300 -0.270 0.000 1.071 151 M CA 1.634 56.750 55.300 -0.307 0.000 1.109 151 M CB -0.570 31.649 32.600 -0.636 0.000 1.313 151 M HN 0.042 nan 8.290 nan 0.000 0.408 152 L N 1.066 122.125 121.223 -0.274 0.000 2.131 152 L HA -0.081 4.261 4.340 0.004 0.000 0.210 152 L C 2.787 179.548 176.870 -0.182 0.000 1.092 152 L CA 1.937 56.628 54.840 -0.248 0.000 0.759 152 L CB -1.394 40.469 42.059 -0.327 0.000 0.903 152 L HN 0.445 nan 8.230 nan 0.000 0.435 153 A N -1.082 121.660 122.820 -0.130 0.000 1.978 153 A HA -0.235 4.087 4.320 0.004 0.000 0.220 153 A C 2.229 179.754 177.584 -0.098 0.000 1.170 153 A CA 1.757 53.748 52.037 -0.078 0.000 0.636 153 A CB -0.415 18.570 19.000 -0.025 0.000 0.810 153 A HN 0.528 nan 8.150 nan 0.000 0.448 154 E N -0.158 119.963 120.200 -0.130 0.000 2.047 154 E HA -0.112 4.240 4.350 0.004 0.000 0.191 154 E C 1.914 178.380 176.600 -0.222 0.000 0.987 154 E CA 1.111 57.420 56.400 -0.150 0.000 0.799 154 E CB -0.293 29.316 29.700 -0.152 0.000 0.752 154 E HN 0.630 nan 8.360 nan 0.000 0.449 155 L N 0.626 121.684 121.223 -0.274 0.000 2.187 155 L HA -0.193 4.149 4.340 0.004 0.000 0.213 155 L C 2.539 179.224 176.870 -0.310 0.000 1.100 155 L CA 0.840 55.424 54.840 -0.428 0.000 0.765 155 L CB -0.568 41.308 42.059 -0.304 0.000 0.904 155 L HN 0.160 nan 8.230 nan 0.000 0.437 156 A N 0.070 122.795 122.820 -0.159 0.000 1.873 156 A HA -0.212 4.110 4.320 0.004 0.000 0.215 156 A C 2.442 180.000 177.584 -0.045 0.000 1.186 156 A CA 1.614 53.610 52.037 -0.068 0.000 0.616 156 A CB -0.353 18.615 19.000 -0.054 0.000 0.823 156 A HN 0.260 nan 8.150 nan 0.000 0.442 157 K N -0.460 119.897 120.400 -0.071 0.000 2.026 157 K HA -0.089 4.233 4.320 0.004 0.000 0.208 157 K C 2.220 178.787 176.600 -0.056 0.000 1.048 157 K CA 1.178 57.438 56.287 -0.045 0.000 0.929 157 K CB -0.282 32.187 32.500 -0.051 0.000 0.713 157 K HN 0.389 nan 8.250 nan 0.000 0.439 158 A N -0.003 122.729 122.820 -0.148 0.000 1.898 158 A HA -0.130 4.192 4.320 0.004 0.000 0.216 158 A C 1.624 179.181 177.584 -0.045 0.000 1.181 158 A CA 1.122 53.055 52.037 -0.173 0.000 0.620 158 A CB -0.598 18.187 19.000 -0.360 0.000 0.819 158 A HN 0.470 nan 8.150 nan 0.000 0.442 159 Y N -1.521 118.765 120.300 -0.023 0.000 2.466 159 Y HA 0.096 4.648 4.550 0.003 0.000 0.272 159 Y C 0.854 176.745 175.900 -0.015 0.000 1.169 159 Y CA -0.025 58.059 58.100 -0.027 0.000 1.285 159 Y CB 0.037 38.468 38.460 -0.048 0.000 1.078 159 Y HN 0.470 nan 8.280 nan 0.000 0.523 160 N N 1.939 120.717 118.700 0.131 0.000 2.688 160 N HA -0.226 4.517 4.740 0.004 0.000 0.258 160 N C -1.045 174.546 175.510 0.134 0.000 1.016 160 N CA 0.957 54.083 53.050 0.127 0.000 0.747 160 N CB -1.076 37.489 38.487 0.129 0.000 0.895 160 N HN 0.562 nan 8.380 nan 0.000 0.543 161 M N -2.551 117.109 119.600 0.101 0.000 2.433 161 M HA 0.515 4.998 4.480 0.004 0.000 0.290 161 M C -0.579 175.748 176.300 0.046 0.000 1.173 161 M CA -1.221 54.092 55.300 0.023 0.000 0.905 161 M CB 1.750 34.312 32.600 -0.064 0.000 1.692 161 M HN -0.211 nan 8.290 nan 0.000 0.462 162 V N 3.580 123.530 119.914 0.061 0.000 2.521 162 V HA 0.290 4.412 4.120 0.004 0.000 0.286 162 V C -0.036 176.005 176.094 -0.087 0.000 1.034 162 V CA 0.153 62.469 62.300 0.026 0.000 1.045 162 V CB 0.332 32.215 31.823 0.100 0.000 0.974 162 V HN 0.689 nan 8.190 nan 0.000 0.480 163 I N 6.427 126.929 120.570 -0.113 0.000 2.389 163 I HA 0.484 4.656 4.170 0.004 0.000 0.288 163 I C -0.409 175.603 176.117 -0.176 0.000 0.999 163 I CA -0.333 60.873 61.300 -0.158 0.000 1.129 163 I CB 1.598 39.512 38.000 -0.144 0.000 1.288 163 I HN 0.435 nan 8.210 nan 0.000 0.444 164 I N 6.379 126.795 120.570 -0.257 0.000 2.378 164 I HA 0.413 4.585 4.170 0.004 0.000 0.291 164 I C -0.395 175.654 176.117 -0.114 0.000 0.992 164 I CA -0.524 60.619 61.300 -0.262 0.000 1.154 164 I CB 1.295 38.986 38.000 -0.516 0.000 1.315 164 I HN 0.689 nan 8.210 nan 0.000 0.448 165 H N 2.448 121.429 119.070 -0.148 0.000 2.985 165 H HA 0.708 5.266 4.556 0.003 0.000 0.360 165 H C -1.221 174.197 175.328 0.150 0.000 1.221 165 H CA -1.012 55.037 56.048 0.001 0.000 1.121 165 H CB 1.843 31.694 29.762 0.149 0.000 1.854 165 H HN 0.425 nan 8.280 nan 0.000 0.551 166 S N 1.883 117.723 115.700 0.234 0.000 2.552 166 S HA 0.630 5.102 4.470 0.004 0.000 0.314 166 S C -0.946 173.757 174.600 0.172 0.000 1.099 166 S CA -0.576 57.691 58.200 0.111 0.000 1.070 166 S CB -0.205 63.083 63.200 0.147 0.000 0.998 166 S HN 0.667 nan 8.310 nan 0.000 0.474 167 I N 1.716 122.295 120.570 0.015 0.000 3.174 167 I HA 0.576 4.748 4.170 0.004 0.000 0.313 167 I C -0.875 175.260 176.117 0.031 0.000 1.155 167 I CA -1.273 60.047 61.300 0.033 0.000 0.977 167 I CB 1.129 39.169 38.000 0.067 0.000 1.248 167 I HN 0.519 nan 8.210 nan 0.000 0.453 168 L N 2.303 123.574 121.223 0.080 0.000 2.360 168 L HA 0.316 4.658 4.340 0.004 0.000 0.276 168 L C 0.170 177.114 176.870 0.123 0.000 1.121 168 L CA 0.198 55.106 54.840 0.112 0.000 0.845 168 L CB 0.563 42.744 42.059 0.203 0.000 1.143 168 L HN 0.741 nan 8.230 nan 0.000 0.452 169 E N 5.531 125.807 120.200 0.126 0.000 2.151 169 E HA 0.240 4.593 4.350 0.004 0.000 0.275 169 E C -0.864 175.876 176.600 0.233 0.000 0.936 169 E CA -0.820 55.681 56.400 0.168 0.000 0.777 169 E CB 1.455 31.247 29.700 0.153 0.000 1.108 169 E HN 0.461 nan 8.360 nan 0.000 0.401 170 R N 3.444 124.062 120.500 0.198 0.000 2.229 170 R HA 0.120 4.462 4.340 0.004 0.000 0.328 170 R C -0.913 175.519 176.300 0.220 0.000 1.009 170 R CA -0.547 55.677 56.100 0.205 0.000 0.864 170 R CB 0.739 31.126 30.300 0.146 0.000 1.085 170 R HN 0.377 nan 8.270 nan 0.000 0.453 171 D N 4.949 125.533 120.400 0.307 0.000 2.313 171 D HA 0.059 4.701 4.640 0.004 0.000 0.239 171 D C 0.978 177.415 176.300 0.228 0.000 1.142 171 D CA -0.345 53.817 54.000 0.271 0.000 0.847 171 D CB 1.082 42.094 40.800 0.353 0.000 1.082 171 D HN 0.421 nan 8.370 nan 0.000 0.480 172 M N 2.862 122.557 119.600 0.158 0.000 2.098 172 M HA -0.064 4.418 4.480 0.004 0.000 0.262 172 M C 1.625 177.982 176.300 0.096 0.000 1.072 172 M CA 1.419 56.785 55.300 0.109 0.000 1.133 172 M CB -0.991 31.650 32.600 0.069 0.000 1.344 172 M HN 0.396 nan 8.290 nan 0.000 0.414 173 E N -0.483 119.766 120.200 0.081 0.000 2.118 173 E HA -0.165 4.188 4.350 0.004 0.000 0.195 173 E C 0.548 177.094 176.600 -0.091 0.000 0.992 173 E CA 1.164 57.544 56.400 -0.034 0.000 0.804 173 E CB -0.464 29.165 29.700 -0.119 0.000 0.741 173 E HN 0.583 nan 8.360 nan 0.000 0.458 174 H N -0.678 118.445 119.070 0.088 0.000 2.553 174 H HA 0.405 4.964 4.556 0.003 0.000 0.222 174 H C 0.567 175.974 175.328 0.133 0.000 1.779 174 H CA 0.187 56.305 56.048 0.117 0.000 1.241 174 H CB 0.118 29.977 29.762 0.161 0.000 1.647 174 H HN 0.248 nan 8.280 nan 0.000 0.523 175 G N 1.673 110.564 108.800 0.152 0.000 2.249 175 G HA2 -0.386 3.576 3.960 0.004 0.000 0.273 175 G HA3 -0.386 3.576 3.960 0.004 0.000 0.273 175 G C 0.295 175.263 174.900 0.112 0.000 1.036 175 G CA 0.364 45.532 45.100 0.113 0.000 0.824 175 G HN 0.762 nan 8.290 nan 0.000 0.504 176 E N -1.416 118.862 120.200 0.130 0.000 2.494 176 E HA -0.278 4.074 4.350 0.004 0.000 0.249 176 E C 0.941 177.607 176.600 0.111 0.000 1.184 176 E CA 0.885 57.356 56.400 0.118 0.000 0.727 176 E CB -2.284 27.464 29.700 0.080 0.000 1.281 176 E HN 1.363 nan 8.360 nan 0.000 0.405 177 T N -1.551 113.091 114.554 0.146 0.000 2.899 177 T HA 0.549 4.902 4.350 0.004 0.000 0.295 177 T C 0.585 175.270 174.700 -0.026 0.000 1.033 177 T CA -0.624 61.486 62.100 0.017 0.000 1.084 177 T CB 1.292 70.138 68.868 -0.037 0.000 0.979 177 T HN 0.192 nan 8.240 nan 0.000 0.532 178 I N 1.530 121.980 120.570 -0.201 0.000 2.488 178 I HA 0.576 4.749 4.170 0.004 0.000 0.299 178 I C -0.630 175.240 176.117 -0.412 0.000 0.984 178 I CA -0.844 60.403 61.300 -0.089 0.000 1.250 178 I CB 1.104 39.160 38.000 0.092 0.000 1.389 178 I HN 0.674 nan 8.210 nan 0.000 0.488 179 W N 3.020 124.314 121.300 -0.009 0.000 3.083 179 W HA 0.357 5.020 4.660 0.005 0.000 0.333 179 W C -0.427 175.775 176.519 -0.529 0.000 1.217 179 W CA -0.595 56.617 57.345 -0.222 0.000 1.170 179 W CB 0.884 30.247 29.460 -0.161 0.000 1.437 179 W HN 0.266 nan 8.180 nan 0.000 0.557 180 N N 1.224 119.512 118.700 -0.686 0.000 2.457 180 N HA 0.390 5.133 4.740 0.004 0.000 0.250 180 N C -1.310 174.041 175.510 -0.264 0.000 0.982 180 N CA 0.247 52.921 53.050 -0.627 0.000 0.941 180 N CB 1.072 38.986 38.487 -0.954 0.000 1.120 180 N HN 0.388 nan 8.380 nan 0.000 0.505 181 T N 1.631 116.093 114.554 -0.153 0.000 2.848 181 T HA 0.585 4.937 4.350 0.004 0.000 0.285 181 T C -0.366 174.270 174.700 -0.106 0.000 0.995 181 T CA -0.604 61.425 62.100 -0.119 0.000 0.970 181 T CB 1.574 70.401 68.868 -0.068 0.000 0.976 181 T HN 0.533 nan 8.240 nan 0.000 0.441 182 A N 2.709 125.476 122.820 -0.088 0.000 2.301 182 A HA 0.759 5.081 4.320 0.004 0.000 0.312 182 A C -0.360 177.125 177.584 -0.165 0.000 1.182 182 A CA -0.565 51.404 52.037 -0.113 0.000 0.826 182 A CB 0.597 19.572 19.000 -0.042 0.000 1.134 182 A HN 0.682 nan 8.150 nan 0.000 0.501 183 V N 3.256 122.995 119.914 -0.292 0.000 2.495 183 V HA 0.355 4.477 4.120 0.004 0.000 0.298 183 V C -0.342 175.560 176.094 -0.320 0.000 1.031 183 V CA -0.483 61.648 62.300 -0.281 0.000 0.871 183 V CB 1.754 33.480 31.823 -0.161 0.000 0.988 183 V HN 0.640 nan 8.190 nan 0.000 0.432 184 V N 6.772 126.359 119.914 -0.544 0.000 2.350 184 V HA 0.470 4.592 4.120 0.004 0.000 0.276 184 V C -0.104 175.743 176.094 -0.411 0.000 1.028 184 V CA -0.283 61.668 62.300 -0.582 0.000 0.860 184 V CB 1.237 32.406 31.823 -1.089 0.000 0.990 184 V HN 0.652 nan 8.190 nan 0.000 0.453 185 I N 4.252 124.689 120.570 -0.221 0.000 2.339 185 I HA 0.362 4.534 4.170 0.004 0.000 0.290 185 I C 0.758 176.824 176.117 -0.086 0.000 0.994 185 I CA -0.046 61.181 61.300 -0.123 0.000 1.191 185 I CB 1.829 39.799 38.000 -0.050 0.000 1.343 185 I HN 0.679 nan 8.210 nan 0.000 0.458 186 S N 5.114 120.785 115.700 -0.047 0.000 2.589 186 S HA 0.047 4.519 4.470 0.004 0.000 0.265 186 S C 1.284 175.905 174.600 0.035 0.000 1.342 186 S CA -0.440 57.761 58.200 0.002 0.000 1.005 186 S CB 0.573 63.779 63.200 0.011 0.000 0.909 186 S HN 0.796 nan 8.310 nan 0.000 0.555 187 N N 1.340 120.095 118.700 0.093 0.000 2.571 187 N HA -0.105 4.637 4.740 0.004 0.000 0.189 187 N C 1.376 176.930 175.510 0.073 0.000 1.154 187 N CA 0.983 54.110 53.050 0.127 0.000 0.907 187 N CB -0.479 38.193 38.487 0.308 0.000 0.977 187 N HN 0.648 nan 8.380 nan 0.000 0.449 188 S N -1.038 114.687 115.700 0.042 0.000 2.496 188 S HA 0.267 4.739 4.470 0.004 0.000 0.224 188 S C 1.576 176.186 174.600 0.017 0.000 0.996 188 S CA 0.687 58.903 58.200 0.026 0.000 0.927 188 S CB -0.233 62.979 63.200 0.019 0.000 0.774 188 S HN 0.535 nan 8.310 nan 0.000 0.524 189 G N 1.219 110.028 108.800 0.014 0.000 2.232 189 G HA2 -0.206 3.756 3.960 0.004 0.000 0.226 189 G HA3 -0.206 3.756 3.960 0.004 0.000 0.226 189 G C 0.144 175.059 174.900 0.025 0.000 0.996 189 G CA -0.274 44.828 45.100 0.003 0.000 0.626 189 G HN 0.560 nan 8.290 nan 0.000 0.509 190 R N -0.023 120.502 120.500 0.041 0.000 2.441 190 R HA 0.398 4.741 4.340 0.004 0.000 0.284 190 R C 0.018 176.384 176.300 0.110 0.000 1.070 190 R CA -0.637 55.509 56.100 0.078 0.000 1.047 190 R CB 0.858 31.201 30.300 0.071 0.000 1.016 190 R HN 0.322 nan 8.270 nan 0.000 0.477 191 Y N 3.052 123.363 120.300 0.018 0.000 2.713 191 Y HA -0.095 4.457 4.550 0.003 0.000 0.341 191 Y C 0.834 176.760 175.900 0.043 0.000 1.167 191 Y CA 0.325 58.442 58.100 0.027 0.000 1.503 191 Y CB 0.322 38.803 38.460 0.036 0.000 1.199 191 Y HN 0.611 nan 8.280 nan 0.000 0.525 192 L N 5.352 126.431 121.223 -0.240 0.000 2.162 192 L HA 0.244 4.587 4.340 0.004 0.000 0.205 192 L C 1.251 178.069 176.870 -0.086 0.000 1.086 192 L CA 1.124 55.908 54.840 -0.094 0.000 0.778 192 L CB -0.329 41.691 42.059 -0.066 0.000 0.928 192 L HN 0.955 nan 8.230 nan 0.000 0.446 193 G N -0.783 107.670 108.800 -0.578 0.000 2.337 193 G HA2 0.162 4.125 3.960 0.004 0.000 0.298 193 G HA3 0.162 4.125 3.960 0.004 0.000 0.298 193 G C -1.858 172.908 174.900 -0.222 0.000 1.335 193 G CA -0.520 44.486 45.100 -0.157 0.000 0.875 193 G HN 0.021 nan 8.290 nan 0.000 0.579 194 K N -1.080 119.413 120.400 0.156 0.000 2.433 194 K HA 0.811 5.134 4.320 0.004 0.000 0.252 194 K C -1.510 175.264 176.600 0.291 0.000 1.015 194 K CA -1.041 55.324 56.287 0.130 0.000 0.860 194 K CB 2.604 35.178 32.500 0.123 0.000 1.359 194 K HN 0.989 nan 8.250 nan 0.000 0.452 195 H N 0.124 119.246 119.070 0.087 0.000 2.966 195 H HA 0.408 4.966 4.556 0.004 0.000 0.347 195 H C -1.641 173.686 175.328 -0.001 0.000 1.048 195 H CA -0.529 55.567 56.048 0.081 0.000 1.295 195 H CB 1.533 31.417 29.762 0.203 0.000 1.744 195 H HN 0.646 nan 8.280 nan 0.000 0.513 196 R N 3.296 123.391 120.500 -0.675 0.000 2.368 196 R HA 0.236 4.578 4.340 0.004 0.000 0.302 196 R C -0.381 175.553 176.300 -0.610 0.000 1.002 196 R CA -0.998 54.789 56.100 -0.522 0.000 0.929 196 R CB 0.998 31.089 30.300 -0.348 0.000 1.073 196 R HN 0.562 nan 8.270 nan 0.000 0.464 197 K N 2.382 122.592 120.400 -0.317 0.000 2.441 197 K HA -0.176 4.146 4.320 0.004 0.000 0.273 197 K C 0.231 176.785 176.600 -0.076 0.000 1.090 197 K CA 0.263 56.475 56.287 -0.124 0.000 1.158 197 K CB 0.300 32.781 32.500 -0.033 0.000 0.847 197 K HN 0.484 nan 8.250 nan 0.000 0.483 198 N N 2.195 120.866 118.700 -0.048 0.000 2.250 198 N HA -0.067 4.675 4.740 0.004 0.000 0.181 198 N C -0.300 175.019 175.510 -0.319 0.000 1.017 198 N CA 0.967 53.902 53.050 -0.191 0.000 0.866 198 N CB 0.121 38.466 38.487 -0.237 0.000 0.985 198 N HN 0.543 nan 8.380 nan 0.000 0.429 199 H N -0.270 118.833 119.070 0.055 0.000 2.587 199 H HA 0.323 4.881 4.556 0.003 0.000 0.325 199 H C -0.544 174.882 175.328 0.162 0.000 1.012 199 H CA -0.646 55.462 56.048 0.099 0.000 1.213 199 H CB 1.471 31.310 29.762 0.129 0.000 1.431 199 H HN -0.084 nan 8.280 nan 0.000 0.492 200 I N 6.573 127.194 120.570 0.085 0.000 2.339 200 I HA 0.183 4.355 4.170 0.004 0.000 0.290 200 I C -2.043 173.810 176.117 -0.439 0.000 0.994 200 I CA -2.035 59.221 61.300 -0.074 0.000 1.191 200 I CB 1.681 39.685 38.000 0.006 0.000 1.343 200 I HN 0.357 nan 8.210 nan 0.000 0.458 201 P HA 0.298 nan 4.420 nan 0.000 0.278 201 P C -0.498 176.601 177.300 -0.335 0.000 1.238 201 P CA -0.469 62.059 63.100 -0.954 0.000 0.794 201 P CB 0.952 32.283 31.700 -0.615 0.000 0.955 202 R N 0.698 121.075 120.500 -0.206 0.000 2.549 202 R HA 0.191 4.533 4.340 0.004 0.000 0.399 202 R C 0.030 176.352 176.300 0.037 0.000 0.964 202 R CA -0.341 55.725 56.100 -0.057 0.000 1.173 202 R CB -0.833 29.430 30.300 -0.061 0.000 1.535 202 R HN 0.277 nan 8.270 nan 0.000 0.551 203 V N 1.845 121.812 119.914 0.090 0.000 2.439 203 V HA 0.476 4.598 4.120 0.004 0.000 0.271 203 V C 0.982 177.233 176.094 0.262 0.000 1.040 203 V CA 1.507 63.909 62.300 0.169 0.000 1.002 203 V CB 0.174 32.114 31.823 0.195 0.000 1.000 203 V HN 0.743 nan 8.190 nan 0.000 0.477 204 G N 6.158 115.070 108.800 0.187 0.000 2.565 204 G HA2 -0.325 3.637 3.960 0.004 0.000 0.295 204 G HA3 -0.325 3.637 3.960 0.004 0.000 0.295 204 G C 0.552 175.527 174.900 0.124 0.000 1.165 204 G CA 0.565 45.776 45.100 0.184 0.000 0.977 204 G HN 0.716 nan 8.290 nan 0.000 0.546 205 D N 0.709 121.155 120.400 0.077 0.000 2.355 205 D HA 0.132 4.774 4.640 0.004 0.000 0.218 205 D C 0.907 177.035 176.300 -0.286 0.000 1.004 205 D CA 0.407 54.299 54.000 -0.180 0.000 0.880 205 D CB -0.034 40.591 40.800 -0.292 0.000 0.911 205 D HN 0.215 nan 8.370 nan 0.000 0.528 206 F N 2.037 122.074 119.950 0.144 0.000 2.573 206 F HA 0.179 4.709 4.527 0.005 0.000 0.349 206 F C 0.832 176.657 175.800 0.042 0.000 1.213 206 F CA -0.468 57.646 58.000 0.190 0.000 1.300 206 F CB -0.276 38.876 39.000 0.253 0.000 1.661 206 F HN -0.244 nan 8.300 nan 0.000 0.616 207 N N 2.537 121.282 118.700 0.075 0.000 3.331 207 N HA 0.025 4.768 4.740 0.004 0.000 0.303 207 N C 0.565 176.084 175.510 0.014 0.000 1.326 207 N CA 0.002 53.067 53.050 0.025 0.000 1.207 207 N CB 0.233 38.721 38.487 0.002 0.000 1.477 207 N HN 0.638 nan 8.380 nan 0.000 0.541 208 E N 0.339 120.472 120.200 -0.112 0.000 2.285 208 E HA -0.097 4.255 4.350 0.004 0.000 0.194 208 E C 1.710 178.007 176.600 -0.505 0.000 0.997 208 E CA 0.577 56.719 56.400 -0.430 0.000 0.845 208 E CB 0.160 29.569 29.700 -0.485 0.000 0.782 208 E HN 0.455 nan 8.360 nan 0.000 0.491 209 S N 0.345 115.881 115.700 -0.273 0.000 2.469 209 S HA -0.114 4.358 4.470 0.004 0.000 0.238 209 S C 1.878 176.346 174.600 -0.220 0.000 0.998 209 S CA 1.204 59.268 58.200 -0.227 0.000 0.957 209 S CB -0.365 62.746 63.200 -0.148 0.000 0.764 209 S HN 0.087 nan 8.310 nan 0.000 0.514 210 T N 0.285 114.717 114.554 -0.204 0.000 3.023 210 T HA 0.141 4.494 4.350 0.004 0.000 0.266 210 T C 0.894 175.309 174.700 -0.475 0.000 1.093 210 T CA 0.877 62.791 62.100 -0.309 0.000 1.129 210 T CB -0.288 68.375 68.868 -0.341 0.000 0.899 210 T HN 0.607 nan 8.240 nan 0.000 0.491 211 Y N 0.127 120.216 120.300 -0.352 0.000 2.522 211 Y HA 0.295 4.847 4.550 0.003 0.000 0.277 211 Y C 0.307 176.075 175.900 -0.221 0.000 1.104 211 Y CA -0.829 57.106 58.100 -0.275 0.000 1.260 211 Y CB 0.478 38.821 38.460 -0.195 0.000 1.151 211 Y HN 0.297 nan 8.280 nan 0.000 0.539 212 Y N -4.103 116.157 120.300 -0.068 0.000 2.592 212 Y HA 0.588 5.141 4.550 0.004 0.000 0.334 212 Y C -0.652 175.107 175.900 -0.234 0.000 1.136 212 Y CA -2.261 55.692 58.100 -0.245 0.000 1.042 212 Y CB 0.513 38.840 38.460 -0.221 0.000 1.325 212 Y HN -0.366 nan 8.280 nan 0.000 0.457 213 M N 1.233 120.737 119.600 -0.161 0.000 2.114 213 M HA 0.265 4.747 4.480 0.004 0.000 0.280 213 M C -0.290 176.071 176.300 0.102 0.000 1.209 213 M CA -0.599 54.653 55.300 -0.081 0.000 1.044 213 M CB 0.523 33.029 32.600 -0.156 0.000 1.404 213 M HN 0.830 nan 8.290 nan 0.000 0.499 214 E N 0.494 120.751 120.200 0.094 0.000 2.360 214 E HA 0.326 4.678 4.350 0.004 0.000 0.269 214 E C 0.258 176.964 176.600 0.176 0.000 1.022 214 E CA 0.207 56.657 56.400 0.084 0.000 0.887 214 E CB 0.304 29.996 29.700 -0.015 0.000 0.990 214 E HN 0.723 nan 8.360 nan 0.000 0.426 215 G N 1.873 110.720 108.800 0.077 0.000 2.398 215 G HA2 0.075 4.037 3.960 0.004 0.000 0.246 215 G HA3 0.075 4.037 3.960 0.004 0.000 0.246 215 G C 0.156 174.996 174.900 -0.099 0.000 1.289 215 G CA -0.575 44.517 45.100 -0.013 0.000 0.869 215 G HN 0.643 nan 8.290 nan 0.000 0.543 216 N N -0.253 118.341 118.700 -0.176 0.000 2.234 216 N HA -0.002 4.740 4.740 0.004 0.000 0.227 216 N C 1.251 176.660 175.510 -0.168 0.000 1.151 216 N CA 0.260 53.216 53.050 -0.158 0.000 0.865 216 N CB 0.481 38.866 38.487 -0.170 0.000 1.066 216 N HN 0.389 nan 8.380 nan 0.000 0.515 217 T N -4.147 110.309 114.554 -0.163 0.000 3.100 217 T HA 0.433 4.785 4.350 0.004 0.000 0.253 217 T C 1.232 175.926 174.700 -0.011 0.000 1.118 217 T CA 0.135 62.191 62.100 -0.073 0.000 1.058 217 T CB -0.204 68.666 68.868 0.003 0.000 0.953 217 T HN 0.427 nan 8.240 nan 0.000 0.515 218 G N 2.040 110.793 108.800 -0.077 0.000 2.514 218 G HA2 -0.244 3.718 3.960 0.004 0.000 0.265 218 G HA3 -0.244 3.718 3.960 0.004 0.000 0.265 218 G C -0.377 174.341 174.900 -0.303 0.000 1.150 218 G CA 0.008 45.039 45.100 -0.116 0.000 0.959 218 G HN 0.687 nan 8.290 nan 0.000 0.556 219 H N 1.915 120.922 119.070 -0.106 0.000 2.439 219 H HA 0.473 5.031 4.556 0.004 0.000 0.230 219 H C -2.365 172.940 175.328 -0.038 0.000 1.420 219 H CA -0.601 55.278 56.048 -0.281 0.000 1.305 219 H CB 1.104 30.532 29.762 -0.556 0.000 1.667 219 H HN 0.465 nan 8.280 nan 0.000 0.515 220 P HA 0.045 nan 4.420 nan 0.000 0.271 220 P C -0.151 177.065 177.300 -0.139 0.000 1.216 220 P CA -0.106 62.914 63.100 -0.134 0.000 0.776 220 P CB 2.046 33.557 31.700 -0.314 0.000 0.881 221 V N 4.292 124.080 119.914 -0.211 0.000 2.448 221 V HA 0.328 4.450 4.120 0.004 0.000 0.295 221 V C -0.272 175.658 176.094 -0.274 0.000 1.025 221 V CA -0.468 61.765 62.300 -0.113 0.000 0.859 221 V CB 0.870 32.721 31.823 0.046 0.000 0.988 221 V HN 0.318 nan 8.190 nan 0.000 0.431 222 F N 2.805 122.764 119.950 0.016 0.000 2.391 222 F HA 0.383 4.912 4.527 0.004 0.000 0.359 222 F C 0.745 176.557 175.800 0.020 0.000 1.122 222 F CA -0.442 57.562 58.000 0.006 0.000 1.120 222 F CB 1.024 40.012 39.000 -0.021 0.000 1.142 222 F HN 0.470 nan 8.300 nan 0.000 0.483 223 E N 3.325 123.607 120.200 0.137 0.000 1.893 223 E HA 0.133 4.485 4.350 0.004 0.000 0.269 223 E C -0.164 176.486 176.600 0.084 0.000 1.129 223 E CA -0.323 56.133 56.400 0.094 0.000 0.904 223 E CB 0.378 30.107 29.700 0.049 0.000 1.077 223 E HN 0.710 nan 8.360 nan 0.000 0.407 224 T N 0.290 114.897 114.554 0.089 0.000 2.912 224 T HA 0.155 4.507 4.350 0.004 0.000 0.280 224 T C 0.992 175.654 174.700 -0.063 0.000 0.989 224 T CA -0.687 61.431 62.100 0.029 0.000 0.995 224 T CB 1.372 70.296 68.868 0.093 0.000 1.077 224 T HN 0.513 nan 8.240 nan 0.000 0.531 225 E N -0.345 119.699 120.200 -0.261 0.000 2.511 225 E HA 0.053 4.405 4.350 0.004 0.000 0.196 225 E C -0.234 176.049 176.600 -0.529 0.000 1.066 225 E CA 0.357 56.502 56.400 -0.425 0.000 0.871 225 E CB -0.451 28.906 29.700 -0.572 0.000 0.863 225 E HN 0.624 nan 8.360 nan 0.000 0.520 226 F N 0.855 120.826 119.950 0.035 0.000 2.698 226 F HA 0.480 5.009 4.527 0.004 0.000 0.304 226 F C 0.784 176.611 175.800 0.044 0.000 1.108 226 F CA 0.022 58.042 58.000 0.033 0.000 1.263 226 F CB 1.364 40.381 39.000 0.029 0.000 1.013 226 F HN 0.174 nan 8.300 nan 0.000 0.532 227 G N 0.551 109.446 108.800 0.157 0.000 2.440 227 G HA2 -0.057 3.905 3.960 0.004 0.000 0.684 227 G HA3 -0.057 3.905 3.960 0.004 0.000 0.684 227 G C -1.092 173.889 174.900 0.136 0.000 1.309 227 G CA -1.384 43.798 45.100 0.136 0.000 0.931 227 G HN 0.024 nan 8.290 nan 0.000 0.612 228 K N 0.507 120.982 120.400 0.126 0.000 2.273 228 K HA 0.504 4.826 4.320 0.004 0.000 0.287 228 K C 0.282 176.968 176.600 0.143 0.000 1.089 228 K CA -0.127 56.238 56.287 0.130 0.000 0.909 228 K CB 0.345 32.911 32.500 0.111 0.000 1.123 228 K HN 0.411 nan 8.250 nan 0.000 0.473 229 L N 1.931 123.268 121.223 0.190 0.000 2.334 229 L HA 0.802 5.144 4.340 0.004 0.000 0.272 229 L C -0.148 176.842 176.870 0.200 0.000 1.020 229 L CA -0.920 54.050 54.840 0.216 0.000 0.812 229 L CB 1.807 44.037 42.059 0.284 0.000 1.264 229 L HN 0.547 nan 8.230 nan 0.000 0.439 230 A N 1.312 124.175 122.820 0.072 0.000 2.556 230 A HA 0.889 5.211 4.320 0.004 0.000 0.294 230 A C -1.305 176.145 177.584 -0.223 0.000 1.091 230 A CA -0.591 51.353 52.037 -0.154 0.000 0.704 230 A CB 2.044 20.727 19.000 -0.527 0.000 1.300 230 A HN 0.377 nan 8.150 nan 0.000 0.406 231 V N 1.683 121.378 119.914 -0.366 0.000 2.487 231 V HA 0.516 4.638 4.120 0.004 0.000 0.298 231 V C -0.533 175.383 176.094 -0.296 0.000 1.028 231 V CA -0.883 61.299 62.300 -0.197 0.000 0.860 231 V CB 1.632 33.448 31.823 -0.013 0.000 0.991 231 V HN 0.814 nan 8.190 nan 0.000 0.427 232 N N 4.806 123.361 118.700 -0.243 0.000 2.511 232 N HA 0.457 5.199 4.740 0.004 0.000 0.249 232 N C -0.799 174.692 175.510 -0.032 0.000 0.971 232 N CA -0.489 52.477 53.050 -0.138 0.000 0.938 232 N CB 1.094 39.247 38.487 -0.556 0.000 1.131 232 N HN 0.712 nan 8.380 nan 0.000 0.505 233 I N 3.519 124.152 120.570 0.106 0.000 2.352 233 I HA 0.103 4.275 4.170 0.004 0.000 0.290 233 I C 1.796 178.002 176.117 0.149 0.000 1.036 233 I CA -0.611 60.757 61.300 0.113 0.000 1.336 233 I CB 0.556 38.615 38.000 0.099 0.000 1.407 233 I HN 0.697 nan 8.210 nan 0.000 0.497 234 C N 6.251 125.647 119.300 0.160 0.000 5.666 234 C HA -0.419 4.044 4.460 0.004 0.000 0.316 234 C C 2.243 177.399 174.990 0.276 0.000 2.344 234 C CA 1.875 61.022 59.018 0.215 0.000 2.121 234 C CB -1.596 26.281 27.740 0.228 0.000 3.232 234 C HN 0.899 nan 8.230 nan 0.000 0.389 235 Y N 2.299 122.718 120.300 0.197 0.000 2.241 235 Y HA 0.009 4.561 4.550 0.004 0.000 0.286 235 Y C 2.257 178.358 175.900 0.335 0.000 1.166 235 Y CA 2.878 61.144 58.100 0.277 0.000 1.203 235 Y CB -0.894 37.682 38.460 0.194 0.000 0.977 235 Y HN 0.705 nan 8.280 nan 0.000 0.529 236 G N -0.023 108.989 108.800 0.353 0.000 2.501 236 G HA2 -0.299 3.663 3.960 0.004 0.000 0.220 236 G HA3 -0.299 3.663 3.960 0.004 0.000 0.220 236 G C 1.739 176.598 174.900 -0.068 0.000 1.114 236 G CA 0.609 45.824 45.100 0.191 0.000 0.757 236 G HN 0.386 nan 8.290 nan 0.000 0.559 237 R N -0.186 120.300 120.500 -0.023 0.000 2.133 237 R HA -0.172 4.171 4.340 0.004 0.000 0.247 237 R C 1.894 178.236 176.300 0.070 0.000 1.151 237 R CA 1.645 57.763 56.100 0.030 0.000 0.971 237 R CB -0.344 29.952 30.300 -0.007 0.000 0.866 237 R HN 0.537 nan 8.270 nan 0.000 0.447 238 H N -1.942 117.056 119.070 -0.120 0.000 2.548 238 H HA 0.018 4.577 4.556 0.004 0.000 0.265 238 H C -0.041 175.055 175.328 -0.387 0.000 0.969 238 H CA 0.415 56.289 56.048 -0.289 0.000 1.155 238 H CB 0.230 29.632 29.762 -0.600 0.000 1.394 238 H HN 0.285 nan 8.280 nan 0.000 0.570 239 H N 0.783 119.787 119.070 -0.110 0.000 2.690 239 H HA 0.138 4.696 4.556 0.003 0.000 0.280 239 H C -1.703 173.639 175.328 0.023 0.000 1.138 239 H CA -1.997 53.942 56.048 -0.181 0.000 1.241 239 H CB 1.295 30.687 29.762 -0.617 0.000 1.394 239 H HN 0.066 nan 8.280 nan 0.000 0.489 240 P HA -0.224 nan 4.420 nan 0.000 0.219 240 P C 1.683 179.096 177.300 0.188 0.000 1.146 240 P CA 0.904 64.156 63.100 0.253 0.000 0.808 240 P CB 0.417 32.154 31.700 0.062 0.000 0.779 241 Q N -0.474 119.389 119.800 0.105 0.000 2.230 241 Q HA -0.160 4.182 4.340 0.004 0.000 0.202 241 Q C 1.579 177.621 176.000 0.070 0.000 0.963 241 Q CA 1.475 57.315 55.803 0.061 0.000 0.866 241 Q CB -1.284 27.452 28.738 -0.003 0.000 0.931 241 Q HN 0.172 nan 8.270 nan 0.000 0.452 242 N N 0.724 119.502 118.700 0.131 0.000 2.028 242 N HA -0.134 4.608 4.740 0.004 0.000 0.194 242 N C 1.361 176.960 175.510 0.148 0.000 1.050 242 N CA 1.942 55.075 53.050 0.138 0.000 0.848 242 N CB -0.632 37.923 38.487 0.112 0.000 1.038 242 N HN 0.361 nan 8.380 nan 0.000 0.423 243 W N 1.207 122.653 121.300 0.244 0.000 2.305 243 W HA -0.179 4.484 4.660 0.004 0.000 0.308 243 W C 2.593 179.264 176.519 0.253 0.000 1.226 243 W CA 1.209 58.767 57.345 0.354 0.000 1.253 243 W CB -0.611 28.992 29.460 0.239 0.000 1.146 243 W HN 0.206 nan 8.180 nan 0.000 0.507 244 M N -0.470 119.311 119.600 0.302 0.000 2.108 244 M HA -0.254 4.228 4.480 0.004 0.000 0.261 244 M C 2.164 178.486 176.300 0.036 0.000 1.066 244 M CA 1.893 57.256 55.300 0.105 0.000 1.107 244 M CB -0.317 32.295 32.600 0.020 0.000 1.356 244 M HN 0.071 nan 8.290 nan 0.000 0.406 245 M N -0.104 119.424 119.600 -0.119 0.000 2.200 245 M HA 0.015 4.498 4.480 0.004 0.000 0.265 245 M C 1.498 177.682 176.300 -0.193 0.000 1.066 245 M CA 1.785 56.873 55.300 -0.354 0.000 1.127 245 M CB -0.618 31.360 32.600 -1.036 0.000 1.379 245 M HN 0.380 nan 8.290 nan 0.000 0.420 246 F N -0.586 119.415 119.950 0.086 0.000 2.161 246 F HA -0.096 4.433 4.527 0.003 0.000 0.300 246 F C 2.308 178.244 175.800 0.226 0.000 1.089 246 F CA 1.094 59.193 58.000 0.165 0.000 1.282 246 F CB -1.146 37.974 39.000 0.200 0.000 1.010 246 F HN 0.310 nan 8.300 nan 0.000 0.485 247 G N 0.449 109.544 108.800 0.492 0.000 2.459 247 G HA2 -0.233 3.729 3.960 0.004 0.000 0.217 247 G HA3 -0.233 3.729 3.960 0.004 0.000 0.217 247 G C 1.637 176.639 174.900 0.171 0.000 1.183 247 G CA 0.822 46.126 45.100 0.339 0.000 0.776 247 G HN 0.294 nan 8.290 nan 0.000 0.552 248 L N 0.562 121.838 121.223 0.087 0.000 2.187 248 L HA -0.055 4.288 4.340 0.004 0.000 0.213 248 L C 2.094 178.996 176.870 0.053 0.000 1.100 248 L CA 0.607 55.471 54.840 0.039 0.000 0.765 248 L CB -0.271 41.781 42.059 -0.013 0.000 0.904 248 L HN 0.149 nan 8.230 nan 0.000 0.437 249 N N 0.043 118.793 118.700 0.083 0.000 2.398 249 N HA 0.029 4.772 4.740 0.004 0.000 0.188 249 N C 1.247 176.822 175.510 0.108 0.000 1.122 249 N CA 0.979 54.080 53.050 0.085 0.000 0.866 249 N CB 0.772 39.317 38.487 0.098 0.000 0.970 249 N HN 0.393 nan 8.380 nan 0.000 0.462 250 G N -0.264 108.619 108.800 0.138 0.000 2.134 250 G HA2 -0.204 3.758 3.960 0.004 0.000 0.209 250 G HA3 -0.204 3.758 3.960 0.004 0.000 0.209 250 G C 0.248 175.250 174.900 0.172 0.000 0.993 250 G CA 0.050 45.231 45.100 0.136 0.000 0.669 250 G HN 0.551 nan 8.290 nan 0.000 0.519 251 A N -0.560 122.401 122.820 0.234 0.000 2.466 251 A HA 0.679 5.001 4.320 0.004 0.000 0.238 251 A C 0.981 178.706 177.584 0.236 0.000 1.074 251 A CA 1.338 53.496 52.037 0.201 0.000 0.774 251 A CB 0.400 19.494 19.000 0.156 0.000 1.015 251 A HN 0.509 nan 8.150 nan 0.000 0.498 252 E N -0.023 120.260 120.200 0.139 0.000 2.444 252 E HA 0.265 4.618 4.350 0.004 0.000 0.209 252 E C -0.667 176.015 176.600 0.137 0.000 0.806 252 E CA 0.216 56.732 56.400 0.193 0.000 1.240 252 E CB 0.453 30.269 29.700 0.194 0.000 1.238 252 E HN 0.704 nan 8.360 nan 0.000 0.591 253 I N 1.776 122.333 120.570 -0.021 0.000 2.447 253 I HA 0.280 4.452 4.170 0.004 0.000 0.287 253 I C -1.017 174.892 176.117 -0.348 0.000 1.023 253 I CA -0.880 60.298 61.300 -0.204 0.000 1.083 253 I CB 2.324 40.162 38.000 -0.270 0.000 1.245 253 I HN -0.244 nan 8.210 nan 0.000 0.434 254 V N 6.642 126.252 119.914 -0.507 0.000 2.326 254 V HA 0.380 4.502 4.120 0.004 0.000 0.281 254 V C -0.225 175.727 176.094 -0.236 0.000 1.015 254 V CA -0.519 61.558 62.300 -0.371 0.000 0.823 254 V CB 0.798 32.373 31.823 -0.414 0.000 1.009 254 V HN 0.363 nan 8.190 nan 0.000 0.436 255 F N 2.810 122.682 119.950 -0.129 0.000 2.418 255 F HA 0.317 4.846 4.527 0.004 0.000 0.341 255 F C 1.031 176.806 175.800 -0.043 0.000 1.120 255 F CA -0.278 57.684 58.000 -0.063 0.000 1.232 255 F CB 0.550 39.507 39.000 -0.071 0.000 1.175 255 F HN 0.487 nan 8.300 nan 0.000 0.569 256 N N 3.832 122.645 118.700 0.190 0.000 2.841 256 N HA 0.244 4.986 4.740 0.004 0.000 0.257 256 N C -3.021 172.596 175.510 0.179 0.000 1.396 256 N CA -1.754 51.383 53.050 0.144 0.000 0.823 256 N CB 1.028 39.642 38.487 0.212 0.000 1.162 256 N HN 0.150 nan 8.380 nan 0.000 0.503 257 P HA 0.151 nan 4.420 nan 0.000 0.271 257 P C -0.839 176.560 177.300 0.164 0.000 1.220 257 P CA 0.137 63.327 63.100 0.151 0.000 0.768 257 P CB 1.411 33.181 31.700 0.116 0.000 0.848 258 S N 1.161 116.957 115.700 0.159 0.000 2.685 258 S HA 0.832 5.304 4.470 0.004 0.000 0.282 258 S C -1.051 173.548 174.600 -0.002 0.000 1.159 258 S CA -0.614 57.666 58.200 0.134 0.000 0.833 258 S CB 2.051 65.401 63.200 0.250 0.000 1.151 258 S HN 0.569 nan 8.310 nan 0.000 0.485 259 A N 1.618 124.397 122.820 -0.070 0.000 2.611 259 A HA 0.673 4.996 4.320 0.004 0.000 0.282 259 A C -0.829 176.756 177.584 0.001 0.000 1.114 259 A CA -0.638 51.275 52.037 -0.206 0.000 0.800 259 A CB 0.443 19.076 19.000 -0.611 0.000 1.325 259 A HN 0.617 nan 8.150 nan 0.000 0.411 260 T N 1.656 116.227 114.554 0.030 0.000 2.921 260 T HA 0.599 4.951 4.350 0.004 0.000 0.297 260 T C -0.014 174.577 174.700 -0.183 0.000 1.013 260 T CA -0.391 61.688 62.100 -0.035 0.000 0.990 260 T CB 1.303 70.121 68.868 -0.083 0.000 1.023 260 T HN 1.148 nan 8.240 nan 0.000 0.447 261 I N 0.433 120.932 120.570 -0.119 0.000 2.713 261 I HA 0.907 5.080 4.170 0.004 0.000 0.300 261 I C 0.579 176.847 176.117 0.251 0.000 1.009 261 I CA 0.305 61.520 61.300 -0.141 0.000 1.305 261 I CB 0.808 38.536 38.000 -0.453 0.000 1.430 261 I HN 0.999 nan 8.210 nan 0.000 0.546 262 G N 4.416 113.378 108.800 0.272 0.000 2.439 262 G HA2 0.003 3.965 3.960 0.004 0.000 0.186 262 G HA3 0.003 3.965 3.960 0.004 0.000 0.186 262 G C 0.221 175.142 174.900 0.036 0.000 1.260 262 G CA -0.152 45.009 45.100 0.102 0.000 1.020 262 G HN 0.734 nan 8.290 nan 0.000 0.470 263 R N 0.116 120.633 120.500 0.029 0.000 2.075 263 R HA 0.251 4.593 4.340 0.004 0.000 0.226 263 R C 2.358 178.660 176.300 0.002 0.000 1.114 263 R CA 1.345 57.442 56.100 -0.005 0.000 0.972 263 R CB -1.288 29.013 30.300 0.002 0.000 0.869 263 R HN 0.388 nan 8.270 nan 0.000 0.437 264 L N 1.571 122.820 121.223 0.044 0.000 2.209 264 L HA 0.106 4.449 4.340 0.004 0.000 0.207 264 L C 2.565 179.478 176.870 0.072 0.000 1.094 264 L CA 1.695 56.567 54.840 0.054 0.000 0.790 264 L CB -0.645 41.458 42.059 0.073 0.000 0.932 264 L HN 0.314 nan 8.230 nan 0.000 0.447 265 S N -1.193 114.572 115.700 0.108 0.000 2.436 265 S HA -0.145 4.327 4.470 0.004 0.000 0.228 265 S C 1.942 176.624 174.600 0.136 0.000 1.014 265 S CA 0.876 59.181 58.200 0.176 0.000 0.950 265 S CB -0.099 63.259 63.200 0.262 0.000 0.784 265 S HN 0.472 nan 8.310 nan 0.000 0.504 266 E N 0.981 121.132 120.200 -0.082 0.000 2.072 266 E HA -0.036 4.316 4.350 0.004 0.000 0.191 266 E C -0.840 175.698 176.600 -0.102 0.000 0.985 266 E CA 1.162 57.334 56.400 -0.380 0.000 0.801 266 E CB -0.562 28.773 29.700 -0.607 0.000 0.750 266 E HN 0.500 nan 8.360 nan 0.000 0.452 267 P HA -0.112 nan 4.420 nan 0.000 0.222 267 P C 1.019 178.342 177.300 0.038 0.000 1.147 267 P CA 0.950 64.045 63.100 -0.008 0.000 0.790 267 P CB -0.053 31.637 31.700 -0.017 0.000 0.780 268 L N -2.540 118.733 121.223 0.083 0.000 2.376 268 L HA -0.039 4.303 4.340 0.004 0.000 0.219 268 L C 2.444 179.389 176.870 0.125 0.000 1.133 268 L CA 0.775 55.664 54.840 0.082 0.000 0.816 268 L CB -0.961 41.163 42.059 0.108 0.000 0.933 268 L HN 0.144 nan 8.230 nan 0.000 0.449 269 W N 1.984 123.311 121.300 0.046 0.000 2.358 269 W HA -0.219 4.444 4.660 0.004 0.000 0.303 269 W C 2.342 178.969 176.519 0.180 0.000 1.208 269 W CA 1.939 59.376 57.345 0.153 0.000 1.274 269 W CB 0.003 29.628 29.460 0.275 0.000 1.138 269 W HN 0.316 nan 8.180 nan 0.000 0.515 270 S N -0.046 115.697 115.700 0.071 0.000 2.522 270 S HA -0.078 4.394 4.470 0.004 0.000 0.227 270 S C 1.506 176.023 174.600 -0.139 0.000 0.986 270 S CA 0.739 58.870 58.200 -0.115 0.000 0.929 270 S CB -0.242 62.865 63.200 -0.155 0.000 0.769 270 S HN 0.099 nan 8.310 nan 0.000 0.529 271 I N 2.041 122.542 120.570 -0.116 0.000 2.681 271 I HA 0.112 4.284 4.170 0.004 0.000 0.247 271 I C 2.480 178.483 176.117 -0.190 0.000 1.091 271 I CA 0.699 61.916 61.300 -0.138 0.000 1.442 271 I CB -1.399 36.540 38.000 -0.102 0.000 1.219 271 I HN 0.291 nan 8.210 nan 0.000 0.451 272 E N 1.727 121.805 120.200 -0.204 0.000 2.017 272 E HA -0.147 4.205 4.350 0.004 0.000 0.193 272 E C 2.271 178.643 176.600 -0.379 0.000 0.997 272 E CA 1.478 57.735 56.400 -0.238 0.000 0.804 272 E CB -0.205 29.374 29.700 -0.202 0.000 0.757 272 E HN 0.416 nan 8.360 nan 0.000 0.448 273 A N 1.572 124.144 122.820 -0.413 0.000 1.933 273 A HA -0.212 4.110 4.320 0.004 0.000 0.218 273 A C 2.140 179.382 177.584 -0.570 0.000 1.175 273 A CA 1.734 53.406 52.037 -0.609 0.000 0.628 273 A CB -0.446 18.215 19.000 -0.565 0.000 0.814 273 A HN 0.037 nan 8.150 nan 0.000 0.444 274 R N 0.460 120.760 120.500 -0.332 0.000 2.080 274 R HA -0.175 4.167 4.340 0.004 0.000 0.236 274 R C 2.096 178.214 176.300 -0.303 0.000 1.137 274 R CA 2.094 58.058 56.100 -0.226 0.000 0.943 274 R CB -0.664 29.554 30.300 -0.136 0.000 0.846 274 R HN 0.556 nan 8.270 nan 0.000 0.431 275 N N 0.101 118.602 118.700 -0.333 0.000 2.061 275 N HA -0.159 4.583 4.740 0.004 0.000 0.193 275 N C 1.501 176.756 175.510 -0.424 0.000 1.030 275 N CA 2.090 54.937 53.050 -0.338 0.000 0.856 275 N CB -0.531 37.774 38.487 -0.304 0.000 1.023 275 N HN 0.366 nan 8.380 nan 0.000 0.424 276 A N 0.148 122.592 122.820 -0.628 0.000 1.948 276 A HA -0.061 4.261 4.320 0.004 0.000 0.220 276 A C 2.346 179.660 177.584 -0.450 0.000 1.177 276 A CA 2.217 53.814 52.037 -0.733 0.000 0.636 276 A CB -1.170 16.795 19.000 -1.725 0.000 0.815 276 A HN 0.479 nan 8.150 nan 0.000 0.449 277 A N -0.288 122.318 122.820 -0.357 0.000 1.898 277 A HA 0.005 4.328 4.320 0.004 0.000 0.216 277 A C 2.097 179.543 177.584 -0.230 0.000 1.181 277 A CA 1.405 53.334 52.037 -0.180 0.000 0.620 277 A CB -0.527 18.368 19.000 -0.175 0.000 0.819 277 A HN 0.494 nan 8.150 nan 0.000 0.442 278 I N -0.172 120.257 120.570 -0.235 0.000 2.163 278 I HA -0.235 3.937 4.170 0.004 0.000 0.240 278 I C 2.967 178.980 176.117 -0.173 0.000 1.081 278 I CA 1.157 62.347 61.300 -0.183 0.000 1.353 278 I CB -0.367 37.497 38.000 -0.227 0.000 1.054 278 I HN 0.318 nan 8.210 nan 0.000 0.407 279 A N 0.605 123.228 122.820 -0.329 0.000 1.873 279 A HA -0.163 4.160 4.320 0.004 0.000 0.215 279 A C 2.042 179.437 177.584 -0.314 0.000 1.186 279 A CA 1.754 53.534 52.037 -0.428 0.000 0.616 279 A CB -0.582 18.167 19.000 -0.418 0.000 0.823 279 A HN 0.443 nan 8.150 nan 0.000 0.442 280 N N -0.400 118.041 118.700 -0.432 0.000 2.353 280 N HA 0.032 4.774 4.740 0.004 0.000 0.185 280 N C -0.388 174.832 175.510 -0.483 0.000 1.098 280 N CA 0.749 53.470 53.050 -0.548 0.000 0.872 280 N CB 0.253 38.165 38.487 -0.959 0.000 0.970 280 N HN 0.253 nan 8.380 nan 0.000 0.467 281 S N 0.480 115.991 115.700 -0.315 0.000 3.697 281 S HA -0.179 4.293 4.470 0.004 0.000 0.388 281 S C -0.630 173.896 174.600 -0.123 0.000 0.941 281 S CA 0.608 58.725 58.200 -0.138 0.000 1.247 281 S CB -1.850 61.347 63.200 -0.003 0.000 0.904 281 S HN 0.647 nan 8.310 nan 0.000 0.518 282 Y N -3.290 116.924 120.300 -0.145 0.000 2.744 282 Y HA 0.805 5.357 4.550 0.004 0.000 0.330 282 Y C -0.437 175.269 175.900 -0.324 0.000 1.263 282 Y CA -2.079 55.917 58.100 -0.173 0.000 1.065 282 Y CB 0.694 39.152 38.460 -0.004 0.000 1.306 282 Y HN -0.031 nan 8.280 nan 0.000 0.459 283 F N 0.819 120.825 119.950 0.093 0.000 2.375 283 F HA 0.571 5.100 4.527 0.004 0.000 0.333 283 F C 0.170 175.819 175.800 -0.253 0.000 1.104 283 F CA -0.200 57.720 58.000 -0.134 0.000 1.149 283 F CB 1.968 40.836 39.000 -0.220 0.000 1.190 283 F HN 0.369 nan 8.300 nan 0.000 0.533 284 T N 2.248 116.766 114.554 -0.061 0.000 2.879 284 T HA 0.483 4.835 4.350 0.004 0.000 0.290 284 T C -0.971 173.597 174.700 -0.221 0.000 0.993 284 T CA -0.578 61.415 62.100 -0.178 0.000 0.975 284 T CB 1.397 70.128 68.868 -0.228 0.000 0.981 284 T HN 0.273 nan 8.240 nan 0.000 0.439 285 V N 5.695 125.455 119.914 -0.257 0.000 2.266 285 V HA 0.322 4.444 4.120 0.004 0.000 0.266 285 V C -2.567 173.478 176.094 -0.081 0.000 1.036 285 V CA -2.051 60.127 62.300 -0.204 0.000 0.828 285 V CB 0.505 32.153 31.823 -0.293 0.000 1.081 285 V HN 0.611 nan 8.190 nan 0.000 0.449 286 P HA 0.414 nan 4.420 nan 0.000 0.276 286 P C -0.518 176.905 177.300 0.206 0.000 1.253 286 P CA 0.199 63.230 63.100 -0.114 0.000 0.766 286 P CB 0.726 31.982 31.700 -0.739 0.000 0.845 287 I N 3.323 124.082 120.570 0.315 0.000 2.474 287 I HA 0.469 4.641 4.170 0.004 0.000 0.294 287 I C 0.125 176.373 176.117 0.218 0.000 1.005 287 I CA -0.579 60.879 61.300 0.263 0.000 1.113 287 I CB 1.995 40.093 38.000 0.163 0.000 1.289 287 I HN 0.210 nan 8.210 nan 0.000 0.436 288 N N 4.154 122.876 118.700 0.037 0.000 2.249 288 N HA 0.385 5.127 4.740 0.004 0.000 0.296 288 N C -0.695 174.703 175.510 -0.187 0.000 1.051 288 N CA -0.799 52.133 53.050 -0.198 0.000 0.815 288 N CB 2.147 40.229 38.487 -0.675 0.000 1.487 288 N HN 0.510 nan 8.380 nan 0.000 0.475 289 R N 1.292 121.655 120.500 -0.229 0.000 2.873 289 R HA 0.287 4.629 4.340 0.004 0.000 0.267 289 R C -0.786 175.400 176.300 -0.191 0.000 1.009 289 R CA 0.089 56.025 56.100 -0.274 0.000 1.152 289 R CB 0.283 30.212 30.300 -0.618 0.000 1.047 289 R HN 0.366 nan 8.270 nan 0.000 0.470 290 V N 1.781 121.620 119.914 -0.125 0.000 3.040 290 V HA 0.699 4.821 4.120 0.004 0.000 0.312 290 V C -0.206 175.910 176.094 0.036 0.000 1.115 290 V CA 0.609 62.902 62.300 -0.013 0.000 0.998 290 V CB 1.700 33.525 31.823 0.003 0.000 1.042 290 V HN 1.171 nan 8.190 nan 0.000 0.433 291 G N 2.477 111.328 108.800 0.085 0.000 2.796 291 G HA2 0.041 4.003 3.960 0.004 0.000 0.571 291 G HA3 0.041 4.003 3.960 0.004 0.000 0.571 291 G C -0.197 174.799 174.900 0.159 0.000 1.370 291 G CA 0.055 45.211 45.100 0.093 0.000 0.856 291 G HN 1.718 nan 8.290 nan 0.000 0.538 292 T N -0.812 113.812 114.554 0.116 0.000 2.863 292 T HA 0.717 5.069 4.350 0.004 0.000 0.285 292 T C -0.355 174.417 174.700 0.119 0.000 1.009 292 T CA -0.029 62.146 62.100 0.124 0.000 0.989 292 T CB 1.809 70.716 68.868 0.065 0.000 1.004 292 T HN 0.732 nan 8.240 nan 0.000 0.455 293 E N 2.163 122.466 120.200 0.171 0.000 2.238 293 E HA 0.518 4.870 4.350 0.004 0.000 0.267 293 E C -0.964 175.651 176.600 0.025 0.000 0.887 293 E CA -0.934 55.492 56.400 0.043 0.000 0.769 293 E CB 2.034 31.730 29.700 -0.006 0.000 1.187 293 E HN 0.757 nan 8.360 nan 0.000 0.416 294 Q N 1.256 120.958 119.800 -0.162 0.000 2.375 294 Q HA 0.602 4.945 4.340 0.004 0.000 0.271 294 Q C -1.488 174.386 176.000 -0.211 0.000 1.074 294 Q CA -0.658 55.127 55.803 -0.032 0.000 0.808 294 Q CB 1.271 30.071 28.738 0.104 0.000 1.327 294 Q HN 0.340 nan 8.270 nan 0.000 0.441 295 F N 1.662 121.708 119.950 0.160 0.000 2.523 295 F HA 0.503 5.031 4.527 0.002 0.000 0.329 295 F C -1.498 174.411 175.800 0.182 0.000 1.061 295 F CA -2.299 55.792 58.000 0.151 0.000 0.967 295 F CB 1.313 40.351 39.000 0.063 0.000 1.218 295 F HN 0.510 nan 8.300 nan 0.000 0.480 296 P HA -0.140 nan 4.420 nan 0.000 0.212 296 P C -0.679 176.753 177.300 0.220 0.000 1.178 296 P CA 1.562 64.821 63.100 0.266 0.000 0.915 296 P CB 0.057 31.918 31.700 0.268 0.000 0.788 297 N N -0.241 118.601 118.700 0.238 0.000 2.404 297 N HA 0.197 4.939 4.740 0.004 0.000 0.297 297 N C -0.422 175.202 175.510 0.190 0.000 1.163 297 N CA -0.722 52.432 53.050 0.173 0.000 0.864 297 N CB 1.459 40.020 38.487 0.124 0.000 1.247 297 N HN 0.173 nan 8.380 nan 0.000 0.510 298 E N -0.036 120.235 120.200 0.119 0.000 2.415 298 E HA 0.143 4.496 4.350 0.004 0.000 0.262 298 E C -0.987 175.655 176.600 0.070 0.000 1.038 298 E CA -0.224 56.208 56.400 0.053 0.000 0.921 298 E CB 0.106 29.807 29.700 0.002 0.000 0.950 298 E HN 0.662 nan 8.360 nan 0.000 0.438 299 Y N -1.393 118.793 120.300 -0.190 0.000 2.588 299 Y HA 0.578 5.130 4.550 0.003 0.000 0.343 299 Y C -0.667 175.049 175.900 -0.307 0.000 1.065 299 Y CA -1.175 56.783 58.100 -0.237 0.000 1.038 299 Y CB 1.438 39.723 38.460 -0.292 0.000 1.297 299 Y HN 0.624 nan 8.280 nan 0.000 0.467 300 T N -1.332 113.155 114.554 -0.113 0.000 2.925 300 T HA 0.492 4.844 4.350 0.004 0.000 0.285 300 T C 0.088 174.794 174.700 0.009 0.000 1.021 300 T CA -0.330 61.701 62.100 -0.116 0.000 1.042 300 T CB 1.393 70.246 68.868 -0.025 0.000 1.037 300 T HN 0.835 nan 8.240 nan 0.000 0.481 301 S N 0.134 115.866 115.700 0.052 0.000 2.568 301 S HA 0.476 4.948 4.470 0.004 0.000 0.232 301 S C 1.729 176.381 174.600 0.086 0.000 0.975 301 S CA -0.215 58.050 58.200 0.110 0.000 0.949 301 S CB -0.046 63.269 63.200 0.192 0.000 0.829 301 S HN 1.788 nan 8.310 nan 0.000 0.479 302 G N 2.643 111.479 108.800 0.060 0.000 2.179 302 G HA2 -0.294 3.668 3.960 0.004 0.000 0.260 302 G HA3 -0.294 3.668 3.960 0.004 0.000 0.260 302 G C -0.138 174.793 174.900 0.053 0.000 0.977 302 G CA 0.287 45.417 45.100 0.051 0.000 0.641 302 G HN 0.701 nan 8.290 nan 0.000 0.533 303 D N -0.182 120.254 120.400 0.060 0.000 2.478 303 D HA 0.520 5.162 4.640 0.004 0.000 0.269 303 D C 1.686 178.009 176.300 0.038 0.000 1.232 303 D CA 0.201 54.231 54.000 0.050 0.000 1.059 303 D CB -0.168 40.664 40.800 0.053 0.000 1.104 303 D HN 0.418 nan 8.370 nan 0.000 0.566 304 G N -1.119 107.699 108.800 0.029 0.000 2.534 304 G HA2 -0.158 3.804 3.960 0.004 0.000 0.217 304 G HA3 -0.158 3.804 3.960 0.004 0.000 0.217 304 G C 0.696 175.609 174.900 0.021 0.000 1.128 304 G CA 0.124 45.237 45.100 0.022 0.000 0.784 304 G HN 0.369 nan 8.290 nan 0.000 0.542 305 N N 0.607 119.321 118.700 0.024 0.000 2.371 305 N HA 0.196 4.939 4.740 0.004 0.000 0.243 305 N C 0.490 176.020 175.510 0.034 0.000 1.287 305 N CA 0.107 53.168 53.050 0.019 0.000 0.911 305 N CB 0.512 38.997 38.487 -0.003 0.000 1.142 305 N HN 0.151 nan 8.380 nan 0.000 0.451 306 K N 0.440 120.857 120.400 0.029 0.000 2.219 306 K HA 0.325 4.647 4.320 0.004 0.000 0.258 306 K C -0.155 176.495 176.600 0.084 0.000 1.008 306 K CA -0.461 55.848 56.287 0.036 0.000 0.928 306 K CB 0.410 32.923 32.500 0.022 0.000 0.983 306 K HN 0.589 nan 8.250 nan 0.000 0.484 307 A N 2.683 125.520 122.820 0.028 0.000 2.445 307 A HA 0.144 4.466 4.320 0.004 0.000 0.242 307 A C -0.159 177.415 177.584 -0.017 0.000 1.075 307 A CA -0.034 51.969 52.037 -0.056 0.000 0.777 307 A CB 0.002 18.955 19.000 -0.078 0.000 1.013 307 A HN 0.891 nan 8.150 nan 0.000 0.493 308 H N -0.156 118.747 119.070 -0.278 0.000 2.960 308 H HA 0.526 5.084 4.556 0.003 0.000 0.338 308 H C -0.709 174.474 175.328 -0.242 0.000 1.261 308 H CA -0.975 54.939 56.048 -0.223 0.000 1.136 308 H CB 1.025 30.667 29.762 -0.200 0.000 1.875 308 H HN 0.556 nan 8.280 nan 0.000 0.550 309 K N -0.079 120.354 120.400 0.056 0.000 2.365 309 K HA 0.122 4.444 4.320 0.004 0.000 0.195 309 K C 0.230 177.067 176.600 0.395 0.000 1.079 309 K CA 0.037 56.446 56.287 0.204 0.000 0.979 309 K CB 1.046 33.663 32.500 0.195 0.000 0.929 309 K HN 0.550 nan 8.250 nan 0.000 0.523 310 E N 0.678 121.085 120.200 0.344 0.000 2.331 310 E HA 0.159 4.511 4.350 0.004 0.000 0.272 310 E C -1.457 175.495 176.600 0.587 0.000 1.036 310 E CA -0.351 56.284 56.400 0.391 0.000 0.864 310 E CB 0.560 30.399 29.700 0.230 0.000 1.035 310 E HN -0.153 nan 8.360 nan 0.000 0.408 311 F N 2.982 123.161 119.950 0.381 0.000 2.536 311 F HA 0.669 5.198 4.527 0.004 0.000 0.322 311 F C 0.058 175.945 175.800 0.145 0.000 1.144 311 F CA 0.044 58.247 58.000 0.338 0.000 0.924 311 F CB 1.242 40.553 39.000 0.517 0.000 1.181 311 F HN 0.548 nan 8.300 nan 0.000 0.438 312 G N 5.633 114.279 108.800 -0.256 0.000 2.320 312 G HA2 0.231 4.194 3.960 0.004 0.000 0.274 312 G HA3 0.231 4.194 3.960 0.004 0.000 0.274 312 G C -3.366 171.395 174.900 -0.232 0.000 1.324 312 G CA -0.805 44.000 45.100 -0.491 0.000 0.957 312 G HN 0.484 nan 8.290 nan 0.000 0.481 313 P HA 0.623 nan 4.420 nan 0.000 0.290 313 P C -0.853 176.318 177.300 -0.215 0.000 1.276 313 P CA -0.451 62.565 63.100 -0.140 0.000 0.808 313 P CB 0.689 32.382 31.700 -0.013 0.000 0.966 314 F N 2.179 122.028 119.950 -0.168 0.000 2.495 314 F HA 0.067 4.596 4.527 0.003 0.000 0.365 314 F C 1.455 177.136 175.800 -0.198 0.000 1.090 314 F CA 0.031 57.872 58.000 -0.264 0.000 1.235 314 F CB 0.189 39.004 39.000 -0.308 0.000 1.119 314 F HN 0.362 nan 8.300 nan 0.000 0.562 315 Y N 1.178 121.456 120.300 -0.036 0.000 2.625 315 Y HA 0.534 5.086 4.550 0.003 0.000 0.285 315 Y C 1.149 176.969 175.900 -0.133 0.000 1.168 315 Y CA -0.893 57.153 58.100 -0.090 0.000 1.250 315 Y CB -0.788 37.598 38.460 -0.122 0.000 1.130 315 Y HN 0.764 nan 8.280 nan 0.000 0.526 316 G N 1.415 110.094 108.800 -0.201 0.000 2.698 316 G HA2 -0.400 3.563 3.960 0.004 0.000 0.337 316 G HA3 -0.400 3.563 3.960 0.004 0.000 0.337 316 G C 0.713 175.530 174.900 -0.138 0.000 1.286 316 G CA 1.511 46.526 45.100 -0.141 0.000 1.000 316 G HN 1.059 nan 8.290 nan 0.000 0.547 317 S N -1.394 114.351 115.700 0.076 0.000 3.867 317 S HA -0.163 4.309 4.470 0.004 0.000 0.334 317 S C 0.474 175.386 174.600 0.520 0.000 1.069 317 S CA 1.036 59.381 58.200 0.242 0.000 0.977 317 S CB -1.750 61.584 63.200 0.223 0.000 0.889 317 S HN 1.702 nan 8.310 nan 0.000 0.484 318 S N 1.202 117.141 115.700 0.397 0.000 2.572 318 S HA 0.573 5.046 4.470 0.004 0.000 0.279 318 S C -0.013 174.907 174.600 0.533 0.000 1.341 318 S CA 0.113 58.591 58.200 0.462 0.000 1.043 318 S CB 0.307 63.670 63.200 0.271 0.000 0.887 318 S HN 0.752 nan 8.310 nan 0.000 0.516 319 Y N -1.766 118.715 120.300 0.301 0.000 2.764 319 Y HA 0.754 5.306 4.550 0.003 0.000 0.331 319 Y C -1.569 174.417 175.900 0.144 0.000 1.280 319 Y CA -1.445 56.778 58.100 0.204 0.000 1.065 319 Y CB 0.592 39.157 38.460 0.175 0.000 1.319 319 Y HN 0.291 nan 8.280 nan 0.000 0.453 320 V N 1.461 121.565 119.914 0.316 0.000 2.540 320 V HA 0.879 5.001 4.120 0.004 0.000 0.302 320 V C -0.379 175.845 176.094 0.216 0.000 1.035 320 V CA -0.462 61.935 62.300 0.162 0.000 0.873 320 V CB 1.271 33.218 31.823 0.207 0.000 0.992 320 V HN 1.126 nan 8.190 nan 0.000 0.428 321 A N 3.421 126.256 122.820 0.025 0.000 2.317 321 A HA 0.952 5.274 4.320 0.004 0.000 0.327 321 A C 0.036 177.500 177.584 -0.199 0.000 1.178 321 A CA -0.232 51.791 52.037 -0.024 0.000 0.817 321 A CB 1.354 20.329 19.000 -0.041 0.000 1.189 321 A HN 1.309 nan 8.150 nan 0.000 0.489 322 A N 3.002 125.621 122.820 -0.333 0.000 2.306 322 A HA 0.793 5.115 4.320 0.004 0.000 0.330 322 A C -1.661 175.666 177.584 -0.429 0.000 1.146 322 A CA -1.801 49.883 52.037 -0.588 0.000 0.827 322 A CB 0.537 19.145 19.000 -0.654 0.000 1.178 322 A HN 0.557 nan 8.150 nan 0.000 0.490 323 P HA -0.139 nan 4.420 nan 0.000 0.222 323 P C 0.336 177.631 177.300 -0.008 0.000 1.147 323 P CA 1.436 64.362 63.100 -0.291 0.000 0.790 323 P CB 0.058 31.543 31.700 -0.359 0.000 0.780 324 D N -1.422 118.987 120.400 0.015 0.000 2.339 324 D HA 0.062 4.705 4.640 0.004 0.000 0.217 324 D C 1.431 177.921 176.300 0.318 0.000 1.050 324 D CA 0.669 54.811 54.000 0.237 0.000 0.856 324 D CB -0.481 40.350 40.800 0.051 0.000 0.922 324 D HN 0.250 nan 8.370 nan 0.000 0.518 325 G N 0.447 109.334 108.800 0.145 0.000 2.195 325 G HA2 -0.258 3.704 3.960 0.004 0.000 0.224 325 G HA3 -0.258 3.704 3.960 0.004 0.000 0.224 325 G C 0.392 175.345 174.900 0.090 0.000 0.990 325 G CA 0.296 45.459 45.100 0.106 0.000 0.639 325 G HN 0.760 nan 8.290 nan 0.000 0.514 326 S N -0.154 115.622 115.700 0.128 0.000 2.632 326 S HA 0.820 5.292 4.470 0.004 0.000 0.267 326 S C 0.083 174.843 174.600 0.266 0.000 1.276 326 S CA 0.452 58.785 58.200 0.222 0.000 0.998 326 S CB 1.648 65.044 63.200 0.327 0.000 0.953 326 S HN 1.526 nan 8.310 nan 0.000 0.547 327 R N -0.553 120.166 120.500 0.365 0.000 2.643 327 R HA 0.522 4.864 4.340 0.004 0.000 0.269 327 R C -1.259 175.275 176.300 0.391 0.000 1.037 327 R CA -0.724 55.610 56.100 0.390 0.000 0.894 327 R CB 0.485 30.883 30.300 0.162 0.000 1.238 327 R HN 0.489 nan 8.270 nan 0.000 0.459 328 T N 4.059 118.869 114.554 0.428 0.000 2.930 328 T HA 0.198 4.550 4.350 0.004 0.000 0.306 328 T C -2.173 172.549 174.700 0.037 0.000 1.045 328 T CA -0.572 61.548 62.100 0.034 0.000 1.134 328 T CB 0.669 69.614 68.868 0.128 0.000 0.961 328 T HN 0.426 nan 8.240 nan 0.000 0.545 329 P HA 0.073 nan 4.420 nan 0.000 0.269 329 P C -0.375 177.008 177.300 0.139 0.000 1.211 329 P CA -0.029 63.104 63.100 0.054 0.000 0.781 329 P CB 0.404 32.023 31.700 -0.136 0.000 0.877 330 S N 0.418 116.242 115.700 0.207 0.000 2.652 330 S HA 0.325 4.797 4.470 0.004 0.000 0.270 330 S C 0.616 175.374 174.600 0.264 0.000 1.243 330 S CA -0.581 57.795 58.200 0.292 0.000 0.999 330 S CB 0.082 63.469 63.200 0.312 0.000 0.973 330 S HN 0.222 nan 8.310 nan 0.000 0.544 331 L N 0.887 122.278 121.223 0.279 0.000 2.540 331 L HA 0.319 4.661 4.340 0.004 0.000 0.215 331 L C 1.179 178.157 176.870 0.179 0.000 1.204 331 L CA -0.379 54.593 54.840 0.220 0.000 0.841 331 L CB 0.137 42.320 42.059 0.206 0.000 1.420 331 L HN 0.575 nan 8.230 nan 0.000 0.519 332 S N -0.975 114.811 115.700 0.144 0.000 2.584 332 S HA 0.095 4.568 4.470 0.004 0.000 0.270 332 S C 1.020 175.687 174.600 0.110 0.000 1.346 332 S CA -0.183 58.087 58.200 0.117 0.000 1.018 332 S CB 0.610 63.869 63.200 0.100 0.000 0.899 332 S HN 0.498 nan 8.310 nan 0.000 0.542 333 R N 0.633 121.193 120.500 0.099 0.000 2.200 333 R HA 0.088 4.430 4.340 0.004 0.000 0.208 333 R C 0.076 176.428 176.300 0.086 0.000 1.033 333 R CA 1.149 57.310 56.100 0.102 0.000 1.000 333 R CB -0.045 30.310 30.300 0.092 0.000 0.906 333 R HN 0.779 nan 8.270 nan 0.000 0.462 334 D N -1.087 119.359 120.400 0.076 0.000 2.615 334 D HA 0.066 4.708 4.640 0.004 0.000 0.274 334 D C -0.241 176.099 176.300 0.066 0.000 1.512 334 D CA -0.273 53.767 54.000 0.067 0.000 0.803 334 D CB 0.040 40.877 40.800 0.062 0.000 1.182 334 D HN -0.135 nan 8.370 nan 0.000 0.473 335 K N 0.693 121.138 120.400 0.075 0.000 2.324 335 K HA 0.293 4.615 4.320 0.004 0.000 0.253 335 K C -0.911 175.747 176.600 0.097 0.000 0.932 335 K CA -0.611 55.726 56.287 0.084 0.000 0.799 335 K CB 1.664 34.217 32.500 0.087 0.000 1.154 335 K HN -0.242 nan 8.250 nan 0.000 0.425 336 D N 1.035 121.499 120.400 0.106 0.000 2.548 336 D HA 0.129 4.772 4.640 0.004 0.000 0.231 336 D C 0.014 176.422 176.300 0.178 0.000 1.142 336 D CA 1.141 55.210 54.000 0.115 0.000 0.866 336 D CB 0.953 41.831 40.800 0.130 0.000 1.190 336 D HN 0.688 nan 8.370 nan 0.000 0.469 337 G N 0.198 109.089 108.800 0.151 0.000 2.742 337 G HA2 0.475 4.437 3.960 0.004 0.000 0.296 337 G HA3 0.475 4.437 3.960 0.004 0.000 0.296 337 G C -1.899 173.106 174.900 0.175 0.000 1.436 337 G CA -0.749 44.479 45.100 0.213 0.000 0.928 337 G HN 0.378 nan 8.290 nan 0.000 0.520 338 L N 1.604 122.978 121.223 0.251 0.000 2.319 338 L HA 0.833 5.176 4.340 0.004 0.000 0.281 338 L C -1.275 175.686 176.870 0.151 0.000 1.005 338 L CA -1.119 53.823 54.840 0.170 0.000 0.828 338 L CB 1.561 43.751 42.059 0.219 0.000 1.227 338 L HN 0.463 nan 8.230 nan 0.000 0.415 339 L N 6.463 127.768 121.223 0.137 0.000 2.265 339 L HA 0.625 4.967 4.340 0.004 0.000 0.289 339 L C -1.001 175.946 176.870 0.127 0.000 1.033 339 L CA -0.121 54.816 54.840 0.162 0.000 0.814 339 L CB 1.493 43.679 42.059 0.212 0.000 1.203 339 L HN 0.479 nan 8.230 nan 0.000 0.423 340 V N 6.214 126.188 119.914 0.099 0.000 2.347 340 V HA 0.553 4.675 4.120 0.004 0.000 0.280 340 V C -0.357 175.790 176.094 0.089 0.000 1.021 340 V CA -0.591 61.746 62.300 0.061 0.000 0.847 340 V CB 1.458 33.285 31.823 0.008 0.000 0.990 340 V HN 0.590 nan 8.190 nan 0.000 0.444 341 V N 4.146 124.125 119.914 0.108 0.000 2.588 341 V HA 0.696 4.819 4.120 0.004 0.000 0.304 341 V C -0.577 175.566 176.094 0.081 0.000 1.042 341 V CA -0.362 62.026 62.300 0.147 0.000 0.877 341 V CB 1.884 33.880 31.823 0.288 0.000 0.996 341 V HN 0.998 nan 8.190 nan 0.000 0.425 342 E N 5.408 125.652 120.200 0.073 0.000 2.179 342 E HA 0.721 5.073 4.350 0.004 0.000 0.275 342 E C -1.492 175.150 176.600 0.070 0.000 0.945 342 E CA -0.807 55.611 56.400 0.032 0.000 0.792 342 E CB 1.753 31.462 29.700 0.015 0.000 1.125 342 E HN 0.831 nan 8.360 nan 0.000 0.397 343 L N 1.208 122.422 121.223 -0.015 0.000 2.424 343 L HA 0.585 4.927 4.340 0.004 0.000 0.258 343 L C -0.788 176.067 176.870 -0.026 0.000 0.995 343 L CA -1.193 53.625 54.840 -0.036 0.000 0.821 343 L CB 1.595 43.369 42.059 -0.474 0.000 1.383 343 L HN 0.292 nan 8.230 nan 0.000 0.410 344 D N 0.947 121.397 120.400 0.084 0.000 2.317 344 D HA 0.356 4.999 4.640 0.004 0.000 0.234 344 D C 0.701 177.101 176.300 0.168 0.000 1.112 344 D CA -0.121 53.941 54.000 0.103 0.000 0.840 344 D CB 1.502 42.373 40.800 0.119 0.000 1.078 344 D HN 0.707 nan 8.370 nan 0.000 0.486 345 L N 3.424 124.721 121.223 0.124 0.000 2.450 345 L HA -0.120 4.223 4.340 0.004 0.000 0.224 345 L C 1.724 178.724 176.870 0.215 0.000 1.149 345 L CA 0.404 55.368 54.840 0.208 0.000 0.816 345 L CB -0.241 41.898 42.059 0.133 0.000 0.932 345 L HN 0.386 nan 8.230 nan 0.000 0.449 346 N N -0.022 118.772 118.700 0.157 0.000 2.396 346 N HA -0.134 4.608 4.740 0.004 0.000 0.180 346 N C 1.777 177.352 175.510 0.108 0.000 1.028 346 N CA 0.704 53.822 53.050 0.114 0.000 0.893 346 N CB -0.102 38.434 38.487 0.081 0.000 0.967 346 N HN 0.218 nan 8.380 nan 0.000 0.440 347 L N 0.825 122.137 121.223 0.148 0.000 2.187 347 L HA -0.147 4.195 4.340 0.004 0.000 0.213 347 L C 2.032 178.916 176.870 0.024 0.000 1.100 347 L CA 1.308 56.202 54.840 0.089 0.000 0.765 347 L CB -0.736 41.405 42.059 0.136 0.000 0.904 347 L HN 0.115 nan 8.230 nan 0.000 0.437 348 C N -0.423 118.913 119.300 0.059 0.000 2.440 348 C HA -0.212 4.250 4.460 0.004 0.000 0.282 348 C C 2.898 177.910 174.990 0.037 0.000 1.223 348 C CA 1.365 60.401 59.018 0.029 0.000 1.744 348 C CB -0.998 26.807 27.740 0.107 0.000 2.061 348 C HN 0.636 nan 8.230 nan 0.000 0.456 349 R N 0.450 120.984 120.500 0.056 0.000 2.105 349 R HA -0.207 4.136 4.340 0.004 0.000 0.239 349 R C 2.232 178.549 176.300 0.029 0.000 1.135 349 R CA 1.828 57.955 56.100 0.044 0.000 0.967 349 R CB -0.390 29.938 30.300 0.047 0.000 0.861 349 R HN 0.650 nan 8.270 nan 0.000 0.442 350 Q N -0.408 119.406 119.800 0.022 0.000 2.061 350 Q HA -0.161 4.181 4.340 0.004 0.000 0.204 350 Q C 2.178 178.178 176.000 0.000 0.000 0.984 350 Q CA 2.008 57.813 55.803 0.003 0.000 0.846 350 Q CB -0.026 28.704 28.738 -0.014 0.000 0.902 350 Q HN 0.207 nan 8.270 nan 0.000 0.421 351 V N 1.112 121.025 119.914 -0.002 0.000 2.295 351 V HA -0.279 3.843 4.120 0.004 0.000 0.246 351 V C 2.081 178.204 176.094 0.047 0.000 1.049 351 V CA 1.746 64.061 62.300 0.024 0.000 1.024 351 V CB -0.415 31.450 31.823 0.069 0.000 0.648 351 V HN 0.319 nan 8.190 nan 0.000 0.447 352 K N -0.386 120.031 120.400 0.028 0.000 2.113 352 K HA -0.239 4.083 4.320 0.004 0.000 0.208 352 K C 1.794 178.394 176.600 -0.001 0.000 1.047 352 K CA 1.899 58.192 56.287 0.011 0.000 0.928 352 K CB -0.271 32.244 32.500 0.025 0.000 0.716 352 K HN 0.456 nan 8.250 nan 0.000 0.446 353 D N -0.505 119.905 120.400 0.016 0.000 2.249 353 D HA -0.069 4.573 4.640 0.004 0.000 0.205 353 D C 1.418 177.729 176.300 0.019 0.000 0.962 353 D CA 0.533 54.542 54.000 0.016 0.000 0.860 353 D CB 0.013 40.828 40.800 0.025 0.000 0.955 353 D HN 0.082 nan 8.370 nan 0.000 0.505 354 F N -0.674 119.192 119.950 -0.139 0.000 2.179 354 F HA -0.003 4.526 4.527 0.004 0.000 0.292 354 F C 1.753 177.428 175.800 -0.208 0.000 1.089 354 F CA 0.861 58.735 58.000 -0.210 0.000 1.295 354 F CB -0.071 38.732 39.000 -0.329 0.000 1.041 354 F HN -0.068 nan 8.300 nan 0.000 0.487 355 W N 1.096 122.125 121.300 -0.451 0.000 2.576 355 W HA 0.243 4.905 4.660 0.004 0.000 0.270 355 W C 1.794 177.956 176.519 -0.595 0.000 1.255 355 W CA 1.656 58.563 57.345 -0.730 0.000 1.314 355 W CB -1.134 27.666 29.460 -1.100 0.000 1.101 355 W HN 0.295 nan 8.180 nan 0.000 0.595 356 G N 0.534 109.233 108.800 -0.168 0.000 2.249 356 G HA2 -0.351 3.611 3.960 0.004 0.000 0.273 356 G HA3 -0.351 3.611 3.960 0.004 0.000 0.273 356 G C 0.724 175.651 174.900 0.046 0.000 1.036 356 G CA 0.311 45.373 45.100 -0.063 0.000 0.824 356 G HN 0.340 nan 8.290 nan 0.000 0.504 357 F N -0.139 119.813 119.950 0.003 0.000 2.126 357 F HA -0.157 4.372 4.527 0.004 0.000 0.299 357 F C 2.894 178.658 175.800 -0.061 0.000 1.096 357 F CA 1.274 59.234 58.000 -0.067 0.000 1.255 357 F CB -0.126 38.798 39.000 -0.128 0.000 0.997 357 F HN 0.193 nan 8.300 nan 0.000 0.479 358 R N -0.010 120.578 120.500 0.148 0.000 2.148 358 R HA -0.093 4.249 4.340 0.004 0.000 0.223 358 R C 2.047 178.377 176.300 0.050 0.000 1.088 358 R CA 0.698 56.840 56.100 0.069 0.000 0.985 358 R CB -0.901 29.427 30.300 0.047 0.000 0.880 358 R HN 0.384 nan 8.270 nan 0.000 0.451 359 M N 1.572 121.203 119.600 0.051 0.000 2.296 359 M HA -0.090 4.392 4.480 0.004 0.000 0.265 359 M C 0.862 177.184 176.300 0.037 0.000 1.064 359 M CA 1.769 57.089 55.300 0.034 0.000 1.109 359 M CB 0.003 32.616 32.600 0.023 0.000 1.396 359 M HN 0.138 nan 8.290 nan 0.000 0.430 360 T N -3.541 111.047 114.554 0.056 0.000 3.129 360 T HA 0.179 4.531 4.350 0.004 0.000 0.267 360 T C 1.145 175.874 174.700 0.048 0.000 1.018 360 T CA -0.397 61.734 62.100 0.051 0.000 0.903 360 T CB 0.193 69.098 68.868 0.062 0.000 1.067 360 T HN 0.404 nan 8.240 nan 0.000 0.549 361 Q N 1.438 121.261 119.800 0.038 0.000 2.170 361 Q HA 0.051 4.393 4.340 0.004 0.000 0.203 361 Q C 0.388 176.449 176.000 0.101 0.000 0.976 361 Q CA 0.500 56.314 55.803 0.018 0.000 0.858 361 Q CB -0.119 28.612 28.738 -0.011 0.000 0.907 361 Q HN 0.484 nan 8.270 nan 0.000 0.433 362 R N -0.223 120.333 120.500 0.092 0.000 3.264 362 R HA -0.182 4.160 4.340 0.004 0.000 0.251 362 R C 0.904 177.300 176.300 0.161 0.000 0.971 362 R CA 0.248 56.407 56.100 0.099 0.000 0.658 362 R CB -2.305 28.039 30.300 0.073 0.000 1.095 362 R HN 0.177 nan 8.270 nan 0.000 0.443 363 V N -0.466 119.510 119.914 0.102 0.000 2.332 363 V HA -0.207 3.915 4.120 0.004 0.000 0.248 363 V C -0.485 175.630 176.094 0.035 0.000 1.055 363 V CA 2.039 64.391 62.300 0.087 0.000 1.038 363 V CB -0.972 30.869 31.823 0.029 0.000 0.651 363 V HN 0.293 nan 8.190 nan 0.000 0.450 364 P HA -0.214 nan 4.420 nan 0.000 0.216 364 P C 2.007 179.253 177.300 -0.090 0.000 1.154 364 P CA 1.555 64.633 63.100 -0.037 0.000 0.865 364 P CB -0.106 31.573 31.700 -0.035 0.000 0.789 365 L N -2.302 118.836 121.223 -0.141 0.000 2.056 365 L HA -0.145 4.198 4.340 0.004 0.000 0.207 365 L C 2.323 178.930 176.870 -0.438 0.000 1.078 365 L CA 1.750 56.418 54.840 -0.286 0.000 0.749 365 L CB -1.020 40.813 42.059 -0.377 0.000 0.901 365 L HN -0.089 nan 8.230 nan 0.000 0.433 366 Y N -0.662 119.439 120.300 -0.331 0.000 2.314 366 Y HA -0.051 4.501 4.550 0.004 0.000 0.293 366 Y C 2.518 177.983 175.900 -0.725 0.000 1.129 366 Y CA 0.914 58.598 58.100 -0.693 0.000 1.201 366 Y CB -0.649 37.387 38.460 -0.706 0.000 0.999 366 Y HN 0.303 nan 8.280 nan 0.000 0.541 367 A N 0.048 122.757 122.820 -0.185 0.000 1.908 367 A HA -0.212 4.110 4.320 0.004 0.000 0.218 367 A C 2.154 179.702 177.584 -0.061 0.000 1.181 367 A CA 1.945 53.944 52.037 -0.063 0.000 0.627 367 A CB -0.423 18.564 19.000 -0.023 0.000 0.818 367 A HN 0.284 nan 8.150 nan 0.000 0.445 368 E N 0.174 120.307 120.200 -0.112 0.000 2.046 368 E HA -0.067 4.285 4.350 0.004 0.000 0.190 368 E C 2.427 178.982 176.600 -0.075 0.000 0.982 368 E CA 1.337 57.689 56.400 -0.081 0.000 0.800 368 E CB -0.394 29.249 29.700 -0.096 0.000 0.756 368 E HN 0.530 nan 8.360 nan 0.000 0.449 369 S N 0.197 115.799 115.700 -0.164 0.000 2.382 369 S HA -0.065 4.407 4.470 0.004 0.000 0.228 369 S C 1.908 176.547 174.600 0.066 0.000 1.027 369 S CA 0.877 59.016 58.200 -0.102 0.000 0.991 369 S CB -0.387 62.679 63.200 -0.224 0.000 0.823 369 S HN 0.303 nan 8.310 nan 0.000 0.469 370 F N 1.687 121.625 119.950 -0.020 0.000 2.259 370 F HA -0.031 4.499 4.527 0.004 0.000 0.298 370 F C 2.489 178.234 175.800 -0.091 0.000 1.088 370 F CA 0.660 58.630 58.000 -0.050 0.000 1.358 370 F CB -0.130 38.869 39.000 -0.003 0.000 1.040 370 F HN 0.169 nan 8.300 nan 0.000 0.505 371 K N 1.049 121.521 120.400 0.120 0.000 2.026 371 K HA -0.197 4.126 4.320 0.004 0.000 0.208 371 K C 2.039 178.634 176.600 -0.010 0.000 1.048 371 K CA 1.257 57.566 56.287 0.036 0.000 0.929 371 K CB -0.011 32.504 32.500 0.025 0.000 0.713 371 K HN -0.031 nan 8.250 nan 0.000 0.439 372 K N 0.498 120.898 120.400 -0.001 0.000 2.063 372 K HA -0.111 4.211 4.320 0.004 0.000 0.208 372 K C 2.172 178.691 176.600 -0.135 0.000 1.048 372 K CA 1.483 57.778 56.287 0.015 0.000 0.928 372 K CB -0.516 32.037 32.500 0.088 0.000 0.713 372 K HN 0.337 nan 8.250 nan 0.000 0.442 373 A N 1.469 124.060 122.820 -0.382 0.000 2.015 373 A HA -0.124 4.198 4.320 0.004 0.000 0.219 373 A C 2.233 179.408 177.584 -0.681 0.000 1.163 373 A CA 1.999 53.370 52.037 -1.111 0.000 0.646 373 A CB -0.455 18.086 19.000 -0.766 0.000 0.806 373 A HN 0.431 nan 8.150 nan 0.000 0.448 374 S N -0.436 115.082 115.700 -0.304 0.000 2.496 374 S HA 0.050 4.522 4.470 0.004 0.000 0.224 374 S C 0.577 175.069 174.600 -0.180 0.000 0.996 374 S CA 0.040 58.120 58.200 -0.199 0.000 0.927 374 S CB -0.197 62.928 63.200 -0.125 0.000 0.774 374 S HN 0.620 nan 8.310 nan 0.000 0.524 375 E N 0.594 120.717 120.200 -0.129 0.000 2.392 375 E HA 0.151 4.503 4.350 0.004 0.000 0.259 375 E C 0.765 177.348 176.600 -0.028 0.000 1.108 375 E CA -0.357 55.992 56.400 -0.086 0.000 0.916 375 E CB 0.331 30.040 29.700 0.016 0.000 0.989 375 E HN 0.308 nan 8.360 nan 0.000 0.432 376 H N 1.372 120.490 119.070 0.080 0.000 2.357 376 H HA -0.046 4.512 4.556 0.004 0.000 0.301 376 H C 1.733 177.130 175.328 0.114 0.000 1.082 376 H CA 1.369 57.469 56.048 0.086 0.000 1.342 376 H CB -0.209 29.588 29.762 0.058 0.000 1.389 376 H HN 0.669 nan 8.280 nan 0.000 0.511 377 G N 0.400 109.339 108.800 0.232 0.000 3.155 377 G HA2 -0.088 3.874 3.960 0.004 0.000 0.213 377 G HA3 -0.088 3.874 3.960 0.004 0.000 0.213 377 G C 0.047 175.054 174.900 0.180 0.000 1.196 377 G CA -0.467 44.733 45.100 0.166 0.000 0.846 377 G HN 0.115 nan 8.290 nan 0.000 0.516 378 F N 1.588 121.572 119.950 0.057 0.000 2.571 378 F HA 0.298 4.827 4.527 0.004 0.000 0.390 378 F C 0.548 176.371 175.800 0.039 0.000 1.043 378 F CA -0.549 57.477 58.000 0.043 0.000 1.164 378 F CB 0.482 39.506 39.000 0.040 0.000 1.049 378 F HN -0.144 nan 8.300 nan 0.000 0.552 379 K N 8.346 128.474 120.400 -0.453 0.000 2.389 379 K HA 0.353 4.675 4.320 0.004 0.000 0.261 379 K C -2.300 173.814 176.600 -0.810 0.000 1.014 379 K CA -1.862 54.097 56.287 -0.548 0.000 0.920 379 K CB 1.049 33.417 32.500 -0.220 0.000 1.149 379 K HN 0.407 nan 8.250 nan 0.000 0.444 380 P HA -0.123 nan 4.420 nan 0.000 0.266 380 P C -0.777 176.390 177.300 -0.221 0.000 1.193 380 P CA -0.011 62.732 63.100 -0.595 0.000 0.770 380 P CB 0.466 31.981 31.700 -0.309 0.000 0.836 381 Q N 2.343 122.109 119.800 -0.057 0.000 3.026 381 Q HA 0.187 4.530 4.340 0.004 0.000 0.258 381 Q C -0.727 175.264 176.000 -0.015 0.000 1.388 381 Q CA -0.066 55.726 55.803 -0.018 0.000 1.000 381 Q CB -0.776 27.979 28.738 0.028 0.000 1.634 381 Q HN 0.417 nan 8.270 nan 0.000 0.571 382 I N 3.355 123.901 120.570 -0.039 0.000 2.336 382 I HA 0.312 4.484 4.170 0.004 0.000 0.292 382 I C -0.185 175.919 176.117 -0.022 0.000 0.991 382 I CA -0.687 60.597 61.300 -0.026 0.000 1.227 382 I CB 1.510 39.489 38.000 -0.035 0.000 1.366 382 I HN 0.362 nan 8.210 nan 0.000 0.466 383 I N 7.015 127.577 120.570 -0.013 0.000 2.312 383 I HA 0.303 4.475 4.170 0.004 0.000 0.290 383 I C 0.200 176.311 176.117 -0.010 0.000 1.008 383 I CA -0.536 60.757 61.300 -0.011 0.000 1.226 383 I CB 0.772 38.768 38.000 -0.007 0.000 1.371 383 I HN 0.494 nan 8.210 nan 0.000 0.468 384 K N 4.872 125.265 120.400 -0.012 0.000 2.106 384 K HA 0.343 4.665 4.320 0.004 0.000 0.246 384 K C -0.241 176.355 176.600 -0.008 0.000 0.987 384 K CA -0.780 55.501 56.287 -0.010 0.000 0.904 384 K CB 1.550 34.043 32.500 -0.012 0.000 1.071 384 K HN 0.524 nan 8.250 nan 0.000 0.453 385 E N 1.089 121.286 120.200 -0.006 0.000 2.316 385 E HA 0.024 4.376 4.350 0.004 0.000 0.275 385 E C -0.464 176.133 176.600 -0.006 0.000 1.029 385 E CA 0.009 56.405 56.400 -0.005 0.000 0.871 385 E CB 1.044 30.742 29.700 -0.004 0.000 1.022 385 E HN 0.345 nan 8.360 nan 0.000 0.418 386 T N 0.000 114.551 114.554 -0.005 0.000 3.816 386 T HA 0.000 4.352 4.350 0.004 0.000 0.228 386 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 386 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 386 T HN 0.000 nan 8.240 nan 0.000 0.658