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 1ok7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFTVEREHL LKPLQQVSGP LGGRPTLPIL GNLLLQVADG TLSLTGTDLE DATA SEQUENCE MEMVARVALV QPHEPGATTV PARKFFDICR GLPEGAEIAV QLEGERMLVR DATA SEQUENCE SGRSRFSLST LPAADFPNLD DWQSEVEFTL PQATMKRLIE ATQFSMAHQD DATA SEQUENCE VRYYLNGMLF ETEGEELRTV ATDGHRLAVC SMPIGQSLPS HSVIVPRKGV DATA SEQUENCE IELMRMLDGG DNPLRVQIGS NNIRAHVGDF IFTSKLVDGR FPDYRRVLPK DATA SEQUENCE NPDKHLEAGC DLLKQAFARA AILSNEKFRG VRLYVSENQL KITANNPEQE DATA SEQUENCE EAEEILDVTY SGAEMEIGFN VSYVLDVLNA LKCENVRMML TDSVSSVQIE DATA SEQUENCE DAASQSAAYV VMPMRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 K N 4.747 125.248 120.400 0.169 0.000 2.542 2 K HA 0.776 5.100 4.320 0.006 0.000 0.259 2 K C -2.253 174.519 176.600 0.286 0.000 0.932 2 K CA -0.465 55.897 56.287 0.125 0.000 0.820 2 K CB 2.014 34.553 32.500 0.065 0.000 1.345 2 K HN 0.580 nan 8.250 nan 0.000 0.432 3 F N -1.377 118.621 119.950 0.081 0.000 2.693 3 F HA 0.571 5.101 4.527 0.005 0.000 0.309 3 F C -1.578 174.275 175.800 0.088 0.000 1.129 3 F CA -0.738 57.322 58.000 0.100 0.000 0.948 3 F CB 1.978 41.020 39.000 0.070 0.000 1.315 3 F HN 0.227 nan 8.300 nan 0.000 0.447 4 T N 2.328 117.044 114.554 0.271 0.000 2.881 4 T HA 0.696 5.050 4.350 0.006 0.000 0.290 4 T C -1.625 173.221 174.700 0.244 0.000 1.000 4 T CA -0.707 61.483 62.100 0.150 0.000 0.978 4 T CB 1.659 70.579 68.868 0.087 0.000 0.997 4 T HN 0.908 nan 8.240 nan 0.000 0.443 5 V N 2.401 122.451 119.914 0.228 0.000 3.178 5 V HA 0.461 4.584 4.120 0.006 0.000 0.302 5 V C -1.129 175.011 176.094 0.077 0.000 1.262 5 V CA -0.978 61.441 62.300 0.199 0.000 1.030 5 V CB 2.385 34.384 31.823 0.293 0.000 1.074 5 V HN 0.937 nan 8.190 nan 0.000 0.438 6 E N 3.126 123.287 120.200 -0.065 0.000 2.384 6 E HA 0.156 4.510 4.350 0.006 0.000 0.266 6 E C 0.858 177.373 176.600 -0.142 0.000 1.012 6 E CA 0.023 56.293 56.400 -0.217 0.000 0.901 6 E CB 0.844 30.187 29.700 -0.594 0.000 0.967 6 E HN 0.577 nan 8.360 nan 0.000 0.435 7 R N 2.713 123.162 120.500 -0.084 0.000 2.117 7 R HA -0.235 4.108 4.340 0.006 0.000 0.243 7 R C 1.085 177.367 176.300 -0.031 0.000 1.143 7 R CA 1.733 57.808 56.100 -0.041 0.000 0.968 7 R CB 0.103 30.377 30.300 -0.044 0.000 0.863 7 R HN 0.445 nan 8.270 nan 0.000 0.444 8 E N -0.130 120.020 120.200 -0.083 0.000 2.160 8 E HA -0.176 4.178 4.350 0.006 0.000 0.195 8 E C 1.558 178.222 176.600 0.106 0.000 0.991 8 E CA 1.631 58.020 56.400 -0.018 0.000 0.810 8 E CB -0.295 29.371 29.700 -0.055 0.000 0.742 8 E HN 0.693 nan 8.360 nan 0.000 0.466 9 H N -1.157 117.934 119.070 0.035 0.000 2.544 9 H HA 0.195 4.755 4.556 0.005 0.000 0.269 9 H C 1.596 176.941 175.328 0.029 0.000 0.970 9 H CA 0.083 56.147 56.048 0.027 0.000 1.219 9 H CB 0.381 30.154 29.762 0.019 0.000 1.421 9 H HN 0.061 nan 8.280 nan 0.000 0.555 10 L N -0.214 121.097 121.223 0.146 0.000 2.354 10 L HA -0.055 4.289 4.340 0.006 0.000 0.212 10 L C 1.589 178.517 176.870 0.096 0.000 1.091 10 L CA -0.064 54.839 54.840 0.106 0.000 0.828 10 L CB 0.146 42.257 42.059 0.088 0.000 0.973 10 L HN 0.193 nan 8.230 nan 0.000 0.461 11 L N 0.562 121.851 121.223 0.110 0.000 1.956 11 L HA -0.303 4.041 4.340 0.006 0.000 0.216 11 L C 2.567 179.519 176.870 0.136 0.000 1.073 11 L CA 1.927 56.861 54.840 0.157 0.000 0.762 11 L CB -0.815 41.324 42.059 0.133 0.000 0.889 11 L HN 0.174 nan 8.230 nan 0.000 0.433 12 K N -1.052 119.425 120.400 0.129 0.000 2.026 12 K HA -0.153 4.170 4.320 0.006 0.000 0.208 12 K C -0.281 176.426 176.600 0.178 0.000 1.048 12 K CA 1.474 57.842 56.287 0.136 0.000 0.929 12 K CB -0.951 31.660 32.500 0.185 0.000 0.713 12 K HN 0.219 nan 8.250 nan 0.000 0.439 13 P HA -0.176 nan 4.420 nan 0.000 0.215 13 P C 1.232 178.596 177.300 0.106 0.000 1.157 13 P CA 1.230 64.496 63.100 0.276 0.000 0.874 13 P CB 0.050 31.799 31.700 0.083 0.000 0.790 14 L N -0.868 120.337 121.223 -0.029 0.000 2.046 14 L HA -0.238 4.105 4.340 0.006 0.000 0.208 14 L C 2.792 179.315 176.870 -0.578 0.000 1.077 14 L CA 1.622 56.326 54.840 -0.227 0.000 0.747 14 L CB -0.786 41.147 42.059 -0.211 0.000 0.896 14 L HN 0.051 nan 8.230 nan 0.000 0.432 15 Q N -0.295 119.115 119.800 -0.650 0.000 2.084 15 Q HA -0.307 4.036 4.340 0.006 0.000 0.202 15 Q C 2.198 177.993 176.000 -0.341 0.000 0.978 15 Q CA 1.945 57.346 55.803 -0.671 0.000 0.844 15 Q CB 0.021 28.594 28.738 -0.275 0.000 0.898 15 Q HN 0.375 nan 8.270 nan 0.000 0.426 16 Q N -0.128 119.538 119.800 -0.224 0.000 2.050 16 Q HA -0.153 4.191 4.340 0.006 0.000 0.202 16 Q C 1.931 177.864 176.000 -0.112 0.000 0.980 16 Q CA 2.293 57.962 55.803 -0.224 0.000 0.840 16 Q CB -0.084 28.430 28.738 -0.374 0.000 0.898 16 Q HN 0.447 nan 8.270 nan 0.000 0.424 17 V N -3.137 116.754 119.914 -0.037 0.000 3.052 17 V HA 0.101 4.225 4.120 0.006 0.000 0.254 17 V C 1.661 177.751 176.094 -0.006 0.000 1.100 17 V CA 1.402 63.714 62.300 0.021 0.000 1.112 17 V CB 0.036 31.901 31.823 0.069 0.000 0.738 17 V HN 0.201 nan 8.190 nan 0.000 0.469 18 S N 1.130 116.770 115.700 -0.100 0.000 2.501 18 S HA 0.205 4.679 4.470 0.006 0.000 0.220 18 S C 1.965 176.538 174.600 -0.045 0.000 0.997 18 S CA 0.716 58.872 58.200 -0.073 0.000 0.919 18 S CB 0.000 63.091 63.200 -0.182 0.000 0.778 18 S HN 0.802 nan 8.310 nan 0.000 0.523 19 G N 3.699 112.451 108.800 -0.079 0.000 2.777 19 G HA2 -0.207 3.756 3.960 0.006 0.000 0.217 19 G HA3 -0.207 3.756 3.960 0.006 0.000 0.217 19 G C -1.596 173.302 174.900 -0.004 0.000 1.295 19 G CA 0.565 45.635 45.100 -0.049 0.000 0.800 19 G HN 0.421 nan 8.290 nan 0.000 0.637 20 P HA 0.270 nan 4.420 nan 0.000 0.257 20 P C -0.618 176.709 177.300 0.044 0.000 1.359 20 P CA 0.590 63.709 63.100 0.031 0.000 1.239 20 P CB 0.352 32.084 31.700 0.053 0.000 1.549 21 L N 1.990 123.238 121.223 0.043 0.000 3.207 21 L HA 0.519 4.863 4.340 0.006 0.000 0.286 21 L C 0.707 177.609 176.870 0.053 0.000 0.968 21 L CA 0.706 55.578 54.840 0.052 0.000 1.023 21 L CB 0.653 42.752 42.059 0.067 0.000 1.564 21 L HN 0.460 nan 8.230 nan 0.000 0.384 22 G N 0.232 109.065 108.800 0.057 0.000 4.024 22 G HA2 -0.039 3.924 3.960 0.006 0.000 0.206 22 G HA3 -0.039 3.924 3.960 0.006 0.000 0.206 22 G C 0.608 175.534 174.900 0.044 0.000 1.608 22 G CA 0.123 45.255 45.100 0.054 0.000 1.221 22 G HN 1.779 nan 8.290 nan 0.000 0.623 23 G N 0.796 109.620 108.800 0.039 0.000 2.346 23 G HA2 0.465 4.428 3.960 0.006 0.000 0.275 23 G HA3 0.465 4.428 3.960 0.006 0.000 0.275 23 G C 0.666 175.585 174.900 0.031 0.000 1.190 23 G CA 1.106 46.226 45.100 0.033 0.000 1.015 23 G HN 1.361 nan 8.290 nan 0.000 0.441 24 R N 2.278 122.796 120.500 0.029 0.000 2.470 24 R HA -0.159 4.184 4.340 0.006 0.000 0.230 24 R C -1.951 174.363 176.300 0.025 0.000 0.785 24 R CA -0.147 55.969 56.100 0.025 0.000 0.566 24 R CB -0.839 29.474 30.300 0.021 0.000 1.388 24 R HN 0.351 nan 8.270 nan 0.000 0.534 25 P HA 0.035 nan 4.420 nan 0.000 0.266 25 P C 0.493 177.804 177.300 0.018 0.000 1.215 25 P CA -0.092 63.023 63.100 0.026 0.000 0.763 25 P CB 1.230 32.952 31.700 0.037 0.000 0.806 26 T N 2.941 117.500 114.554 0.009 0.000 4.341 26 T HA -0.075 4.278 4.350 0.006 0.000 0.204 26 T C 0.618 175.318 174.700 -0.000 0.000 1.078 26 T CA 0.329 62.430 62.100 0.002 0.000 1.921 26 T CB -0.562 68.302 68.868 -0.006 0.000 1.129 26 T HN 0.139 nan 8.240 nan 0.000 0.308 27 L N 2.775 123.991 121.223 -0.012 0.000 2.615 27 L HA 0.074 4.417 4.340 0.006 0.000 0.284 27 L C -1.474 175.394 176.870 -0.003 0.000 1.237 27 L CA -0.510 54.322 54.840 -0.014 0.000 0.905 27 L CB -0.670 41.368 42.059 -0.035 0.000 1.149 27 L HN 0.259 nan 8.230 nan 0.000 0.499 28 P HA -0.205 nan 4.420 nan 0.000 0.216 28 P C 1.811 179.132 177.300 0.035 0.000 1.153 28 P CA 0.947 64.062 63.100 0.025 0.000 0.858 28 P CB 0.160 31.876 31.700 0.027 0.000 0.789 29 I N -0.888 119.695 120.570 0.022 0.000 2.335 29 I HA -0.210 3.964 4.170 0.006 0.000 0.251 29 I C 1.762 177.892 176.117 0.021 0.000 1.129 29 I CA 1.497 62.818 61.300 0.035 0.000 1.402 29 I CB -0.697 37.294 38.000 -0.016 0.000 1.069 29 I HN -0.147 nan 8.210 nan 0.000 0.424 30 L N -0.263 120.943 121.223 -0.028 0.000 2.465 30 L HA 0.010 4.353 4.340 0.006 0.000 0.224 30 L C 2.098 179.001 176.870 0.055 0.000 1.145 30 L CA 0.799 55.618 54.840 -0.035 0.000 0.834 30 L CB -1.016 41.011 42.059 -0.052 0.000 0.944 30 L HN 0.406 nan 8.230 nan 0.000 0.451 31 G N -1.129 107.717 108.800 0.076 0.000 3.088 31 G HA2 0.017 3.981 3.960 0.006 0.000 0.217 31 G HA3 0.017 3.981 3.960 0.006 0.000 0.217 31 G C 0.327 175.307 174.900 0.133 0.000 1.159 31 G CA -0.228 44.929 45.100 0.095 0.000 0.760 31 G HN 0.203 nan 8.290 nan 0.000 0.550 32 N N -0.275 118.533 118.700 0.182 0.000 2.459 32 N HA 0.629 5.373 4.740 0.006 0.000 0.288 32 N C -0.774 174.895 175.510 0.266 0.000 1.186 32 N CA -0.488 52.683 53.050 0.202 0.000 0.917 32 N CB 1.766 40.374 38.487 0.203 0.000 1.219 32 N HN -0.100 nan 8.380 nan 0.000 0.525 33 L N 1.204 122.498 121.223 0.118 0.000 2.329 33 L HA 0.469 4.813 4.340 0.006 0.000 0.279 33 L C -0.658 176.052 176.870 -0.266 0.000 1.014 33 L CA -1.130 53.708 54.840 -0.003 0.000 0.814 33 L CB 1.579 43.665 42.059 0.045 0.000 1.257 33 L HN 0.272 nan 8.230 nan 0.000 0.424 34 L N 4.093 124.901 121.223 -0.693 0.000 2.290 34 L HA 0.431 4.775 4.340 0.006 0.000 0.284 34 L C -1.004 175.643 176.870 -0.372 0.000 1.078 34 L CA 0.115 54.494 54.840 -0.769 0.000 0.815 34 L CB 0.813 42.081 42.059 -1.319 0.000 1.162 34 L HN 0.324 nan 8.230 nan 0.000 0.435 35 L N 5.646 126.721 121.223 -0.246 0.000 2.313 35 L HA 0.582 4.925 4.340 0.006 0.000 0.283 35 L C -0.393 176.396 176.870 -0.135 0.000 1.013 35 L CA -0.008 54.735 54.840 -0.162 0.000 0.816 35 L CB 1.692 43.690 42.059 -0.102 0.000 1.236 35 L HN 0.637 nan 8.230 nan 0.000 0.419 36 Q N 2.498 122.213 119.800 -0.142 0.000 2.304 36 Q HA 0.655 4.999 4.340 0.006 0.000 0.270 36 Q C -1.349 174.579 176.000 -0.120 0.000 1.035 36 Q CA -0.684 55.056 55.803 -0.105 0.000 0.781 36 Q CB 3.251 31.930 28.738 -0.098 0.000 1.261 36 Q HN 0.318 nan 8.270 nan 0.000 0.444 37 V N 1.751 121.623 119.914 -0.070 0.000 2.347 37 V HA 0.866 4.990 4.120 0.006 0.000 0.280 37 V C -0.599 175.481 176.094 -0.023 0.000 1.021 37 V CA -0.337 61.920 62.300 -0.070 0.000 0.847 37 V CB 1.178 33.012 31.823 0.018 0.000 0.990 37 V HN 0.844 nan 8.190 nan 0.000 0.444 38 A N 3.372 126.164 122.820 -0.046 0.000 2.547 38 A HA 0.654 4.978 4.320 0.006 0.000 0.297 38 A C -0.152 177.420 177.584 -0.021 0.000 1.056 38 A CA -0.463 51.566 52.037 -0.012 0.000 0.688 38 A CB 1.158 20.144 19.000 -0.024 0.000 1.282 38 A HN 0.884 nan 8.150 nan 0.000 0.400 39 D N 1.176 121.589 120.400 0.022 0.000 2.755 39 D HA -0.022 4.621 4.640 0.006 0.000 0.227 39 D C 1.317 177.613 176.300 -0.006 0.000 1.211 39 D CA 2.873 56.887 54.000 0.025 0.000 0.663 39 D CB -0.963 39.836 40.800 -0.003 0.000 0.983 39 D HN 2.347 nan 8.370 nan 0.000 0.407 40 G N -0.226 108.570 108.800 -0.006 0.000 2.166 40 G HA2 -0.294 3.669 3.960 0.006 0.000 0.260 40 G HA3 -0.294 3.669 3.960 0.006 0.000 0.260 40 G C 0.462 175.194 174.900 -0.280 0.000 0.986 40 G CA 0.725 45.701 45.100 -0.207 0.000 0.683 40 G HN 0.750 nan 8.290 nan 0.000 0.527 41 T N -0.043 114.372 114.554 -0.231 0.000 2.876 41 T HA 0.592 4.946 4.350 0.006 0.000 0.289 41 T C -0.617 173.936 174.700 -0.245 0.000 1.014 41 T CA -0.502 61.469 62.100 -0.214 0.000 0.986 41 T CB 2.306 71.085 68.868 -0.147 0.000 1.021 41 T HN 0.757 nan 8.240 nan 0.000 0.458 42 L N 2.680 123.733 121.223 -0.284 0.000 2.287 42 L HA 0.718 5.062 4.340 0.006 0.000 0.287 42 L C -0.456 176.264 176.870 -0.250 0.000 1.022 42 L CA 0.089 54.719 54.840 -0.349 0.000 0.814 42 L CB 1.219 42.943 42.059 -0.558 0.000 1.217 42 L HN 0.562 nan 8.230 nan 0.000 0.420 43 S N 5.835 121.414 115.700 -0.203 0.000 2.509 43 S HA 0.781 5.255 4.470 0.006 0.000 0.297 43 S C -0.989 173.525 174.600 -0.142 0.000 1.118 43 S CA -0.633 57.476 58.200 -0.151 0.000 1.074 43 S CB 1.377 64.507 63.200 -0.117 0.000 1.038 43 S HN 0.463 nan 8.310 nan 0.000 0.498 44 L N 2.876 124.038 121.223 -0.101 0.000 2.385 44 L HA 0.599 4.943 4.340 0.006 0.000 0.273 44 L C -0.151 176.690 176.870 -0.048 0.000 0.990 44 L CA -0.305 54.491 54.840 -0.073 0.000 0.821 44 L CB 1.209 43.263 42.059 -0.009 0.000 1.279 44 L HN 0.603 nan 8.230 nan 0.000 0.412 45 T N 1.438 115.931 114.554 -0.101 0.000 2.881 45 T HA 0.749 5.103 4.350 0.006 0.000 0.290 45 T C 0.130 174.873 174.700 0.072 0.000 1.000 45 T CA -0.649 61.437 62.100 -0.023 0.000 0.978 45 T CB 2.276 71.117 68.868 -0.045 0.000 0.997 45 T HN 0.784 nan 8.240 nan 0.000 0.443 46 G N 0.586 109.504 108.800 0.196 0.000 2.448 46 G HA2 0.708 4.672 3.960 0.006 0.000 0.324 46 G HA3 0.708 4.672 3.960 0.006 0.000 0.324 46 G C -1.027 174.037 174.900 0.274 0.000 1.203 46 G CA -0.591 44.669 45.100 0.268 0.000 0.954 46 G HN 0.767 nan 8.290 nan 0.000 0.480 47 T N -0.908 113.779 114.554 0.220 0.000 2.840 47 T HA 0.436 4.789 4.350 0.006 0.000 0.317 47 T C -1.150 173.550 174.700 -0.001 0.000 1.401 47 T CA -0.248 61.896 62.100 0.073 0.000 1.028 47 T CB 1.922 70.775 68.868 -0.026 0.000 1.317 47 T HN 0.614 nan 8.240 nan 0.000 0.495 48 D N 2.537 122.930 120.400 -0.012 0.000 2.563 48 D HA 0.282 4.925 4.640 0.006 0.000 0.237 48 D C 1.520 177.791 176.300 -0.048 0.000 1.282 48 D CA -0.144 53.843 54.000 -0.021 0.000 0.816 48 D CB -0.278 40.530 40.800 0.013 0.000 1.066 48 D HN 0.584 nan 8.370 nan 0.000 0.501 49 L N -0.870 120.307 121.223 -0.078 0.000 3.704 49 L HA -0.298 4.046 4.340 0.006 0.000 0.396 49 L C 1.576 178.404 176.870 -0.070 0.000 0.713 49 L CA 1.742 56.531 54.840 -0.085 0.000 2.823 49 L CB -0.999 41.014 42.059 -0.076 0.000 0.891 49 L HN 0.267 nan 8.230 nan 0.000 0.687 50 E N 0.579 120.748 120.200 -0.051 0.000 2.216 50 E HA 0.069 4.422 4.350 0.006 0.000 0.192 50 E C 0.729 177.276 176.600 -0.088 0.000 0.973 50 E CA 0.910 57.276 56.400 -0.056 0.000 0.851 50 E CB 0.399 30.086 29.700 -0.022 0.000 0.804 50 E HN 0.545 nan 8.360 nan 0.000 0.477 51 M N -0.888 118.673 119.600 -0.065 0.000 2.622 51 M HA 0.546 5.029 4.480 0.006 0.000 0.276 51 M C -1.250 175.016 176.300 -0.056 0.000 1.265 51 M CA -0.908 54.318 55.300 -0.123 0.000 0.850 51 M CB 2.372 34.973 32.600 0.002 0.000 1.720 51 M HN -0.212 nan 8.290 nan 0.000 0.465 52 E N 1.664 121.794 120.200 -0.117 0.000 2.331 52 E HA 0.658 5.012 4.350 0.006 0.000 0.275 52 E C -2.190 174.460 176.600 0.084 0.000 0.895 52 E CA -0.781 55.630 56.400 0.019 0.000 0.753 52 E CB 2.893 32.596 29.700 0.006 0.000 1.216 52 E HN 0.778 nan 8.360 nan 0.000 0.434 53 M N 4.204 123.915 119.600 0.184 0.000 2.259 53 M HA 0.431 4.914 4.480 0.006 0.000 0.304 53 M C -2.180 174.222 176.300 0.170 0.000 1.019 53 M CA -0.641 54.801 55.300 0.236 0.000 0.922 53 M CB 1.811 34.555 32.600 0.240 0.000 1.600 53 M HN 0.268 nan 8.290 nan 0.000 0.433 54 V N 4.114 124.123 119.914 0.158 0.000 2.540 54 V HA 0.986 5.109 4.120 0.006 0.000 0.302 54 V C -0.411 175.750 176.094 0.113 0.000 1.035 54 V CA -0.680 61.681 62.300 0.101 0.000 0.873 54 V CB 1.318 33.171 31.823 0.050 0.000 0.992 54 V HN 0.991 nan 8.190 nan 0.000 0.428 55 A N 5.281 128.126 122.820 0.041 0.000 2.413 55 A HA 0.938 5.261 4.320 0.006 0.000 0.307 55 A C -0.534 176.937 177.584 -0.188 0.000 1.087 55 A CA -0.877 51.089 52.037 -0.119 0.000 0.750 55 A CB 1.647 20.633 19.000 -0.023 0.000 1.296 55 A HN 0.788 nan 8.150 nan 0.000 0.423 56 R N 0.430 120.753 120.500 -0.295 0.000 2.670 56 R HA 0.690 5.034 4.340 0.006 0.000 0.289 56 R C -1.640 174.518 176.300 -0.237 0.000 0.965 56 R CA -0.735 55.231 56.100 -0.224 0.000 0.899 56 R CB 2.275 32.463 30.300 -0.187 0.000 1.173 56 R HN 0.416 nan 8.270 nan 0.000 0.456 57 V N 1.532 121.327 119.914 -0.198 0.000 2.638 57 V HA 0.459 4.583 4.120 0.006 0.000 0.306 57 V C -0.149 175.841 176.094 -0.173 0.000 1.052 57 V CA -0.991 61.206 62.300 -0.172 0.000 0.885 57 V CB 1.828 33.572 31.823 -0.131 0.000 0.999 57 V HN 0.955 nan 8.190 nan 0.000 0.424 58 A N 5.634 128.361 122.820 -0.155 0.000 2.388 58 A HA 0.778 5.101 4.320 0.006 0.000 0.257 58 A C -0.540 176.973 177.584 -0.118 0.000 1.095 58 A CA -0.212 51.739 52.037 -0.143 0.000 0.791 58 A CB 0.236 19.162 19.000 -0.124 0.000 1.029 58 A HN 0.808 nan 8.150 nan 0.000 0.489 59 L N 3.419 124.546 121.223 -0.160 0.000 2.298 59 L HA 0.351 4.695 4.340 0.006 0.000 0.284 59 L C 0.717 177.564 176.870 -0.038 0.000 1.013 59 L CA -0.380 54.377 54.840 -0.140 0.000 0.824 59 L CB 1.597 43.419 42.059 -0.395 0.000 1.221 59 L HN 0.602 nan 8.230 nan 0.000 0.418 60 V N 2.922 122.877 119.914 0.068 0.000 3.379 60 V HA 0.130 4.253 4.120 0.006 0.000 0.249 60 V C 1.046 177.234 176.094 0.156 0.000 1.184 60 V CA 0.563 62.926 62.300 0.105 0.000 1.106 60 V CB 0.534 32.403 31.823 0.076 0.000 0.826 60 V HN 0.788 nan 8.190 nan 0.000 0.465 61 Q N 1.366 121.270 119.800 0.174 0.000 2.368 61 Q HA 0.282 4.625 4.340 0.006 0.000 0.237 61 Q C -2.296 173.846 176.000 0.236 0.000 0.987 61 Q CA -1.788 54.114 55.803 0.166 0.000 0.896 61 Q CB 0.103 28.928 28.738 0.145 0.000 1.241 61 Q HN 0.268 nan 8.270 nan 0.000 0.485 62 P HA -0.107 nan 4.420 nan 0.000 0.264 62 P C -1.121 176.259 177.300 0.134 0.000 1.183 62 P CA 0.842 63.971 63.100 0.048 0.000 0.763 62 P CB 0.362 32.069 31.700 0.013 0.000 0.807 63 H N 0.100 119.212 119.070 0.070 0.000 3.017 63 H HA 0.576 5.136 4.556 0.006 0.000 0.346 63 H C -1.193 174.176 175.328 0.068 0.000 1.286 63 H CA -1.007 55.099 56.048 0.096 0.000 1.120 63 H CB 1.679 31.513 29.762 0.119 0.000 1.860 63 H HN 0.342 nan 8.280 nan 0.000 0.542 64 E N 1.572 121.885 120.200 0.188 0.000 2.292 64 E HA 0.292 4.646 4.350 0.006 0.000 0.272 64 E C -2.821 173.867 176.600 0.147 0.000 0.881 64 E CA -2.119 54.344 56.400 0.104 0.000 0.754 64 E CB 3.262 32.997 29.700 0.059 0.000 1.201 64 E HN 0.378 nan 8.360 nan 0.000 0.425 65 P HA 0.263 nan 4.420 nan 0.000 0.272 65 P C -0.092 177.245 177.300 0.061 0.000 1.223 65 P CA 0.134 63.286 63.100 0.086 0.000 0.784 65 P CB 1.096 32.832 31.700 0.061 0.000 0.923 66 G N -0.568 108.259 108.800 0.044 0.000 2.356 66 G HA2 0.521 4.485 3.960 0.006 0.000 0.300 66 G HA3 0.521 4.485 3.960 0.006 0.000 0.300 66 G C -2.177 172.732 174.900 0.015 0.000 1.331 66 G CA -0.012 45.106 45.100 0.031 0.000 0.905 66 G HN 0.621 nan 8.290 nan 0.000 0.587 67 A N -1.117 121.705 122.820 0.004 0.000 2.594 67 A HA 1.039 5.363 4.320 0.006 0.000 0.295 67 A C -0.341 177.230 177.584 -0.022 0.000 1.071 67 A CA 0.385 52.409 52.037 -0.021 0.000 0.685 67 A CB 1.873 20.851 19.000 -0.036 0.000 1.285 67 A HN 2.183 nan 8.150 nan 0.000 0.405 68 T N -0.576 113.949 114.554 -0.048 0.000 2.693 68 T HA 0.743 5.097 4.350 0.006 0.000 0.304 68 T C -1.161 173.487 174.700 -0.087 0.000 1.471 68 T CA 0.419 62.492 62.100 -0.045 0.000 0.993 68 T CB 1.524 70.372 68.868 -0.033 0.000 1.554 68 T HN 2.049 nan 8.240 nan 0.000 0.496 69 T N -0.348 114.171 114.554 -0.057 0.000 2.893 69 T HA 0.802 5.156 4.350 0.006 0.000 0.293 69 T C -0.500 174.176 174.700 -0.039 0.000 1.027 69 T CA -0.335 61.724 62.100 -0.067 0.000 0.988 69 T CB 1.090 69.978 68.868 0.033 0.000 1.043 69 T HN 1.254 nan 8.240 nan 0.000 0.461 70 V N -1.181 118.700 119.914 -0.055 0.000 3.078 70 V HA 0.807 4.930 4.120 0.006 0.000 0.311 70 V C -3.239 172.878 176.094 0.037 0.000 1.138 70 V CA -3.325 58.952 62.300 -0.039 0.000 1.007 70 V CB 1.544 33.270 31.823 -0.162 0.000 1.045 70 V HN 0.689 nan 8.190 nan 0.000 0.432 71 P HA 0.195 nan 4.420 nan 0.000 0.258 71 P C 0.703 178.104 177.300 0.168 0.000 1.187 71 P CA 0.917 64.085 63.100 0.113 0.000 0.767 71 P CB 0.982 32.745 31.700 0.106 0.000 0.770 72 A N 4.991 127.913 122.820 0.170 0.000 1.858 72 A HA -0.229 4.094 4.320 0.006 0.000 0.216 72 A C 2.210 179.941 177.584 0.244 0.000 1.190 72 A CA 1.628 53.791 52.037 0.210 0.000 0.617 72 A CB -0.793 18.303 19.000 0.161 0.000 0.827 72 A HN 0.348 nan 8.150 nan 0.000 0.443 73 R N 0.140 120.758 120.500 0.196 0.000 2.081 73 R HA -0.063 4.281 4.340 0.006 0.000 0.235 73 R C 2.027 178.431 176.300 0.174 0.000 1.131 73 R CA 2.088 58.310 56.100 0.204 0.000 0.960 73 R CB -0.407 29.978 30.300 0.142 0.000 0.856 73 R HN 0.572 nan 8.270 nan 0.000 0.436 74 K N -1.044 119.447 120.400 0.151 0.000 2.057 74 K HA -0.130 4.193 4.320 0.006 0.000 0.207 74 K C 1.909 178.592 176.600 0.139 0.000 1.049 74 K CA 1.528 57.884 56.287 0.114 0.000 0.931 74 K CB -0.358 32.212 32.500 0.116 0.000 0.714 74 K HN 0.108 nan 8.250 nan 0.000 0.440 75 F N 1.018 120.999 119.950 0.052 0.000 2.134 75 F HA -0.190 4.341 4.527 0.007 0.000 0.299 75 F C 1.964 177.822 175.800 0.096 0.000 1.097 75 F CA 0.975 59.002 58.000 0.044 0.000 1.264 75 F CB -0.416 38.630 39.000 0.076 0.000 1.001 75 F HN -0.040 nan 8.300 nan 0.000 0.479 76 F N 1.558 121.449 119.950 -0.098 0.000 2.102 76 F HA -0.169 4.359 4.527 0.001 0.000 0.298 76 F C 2.186 177.874 175.800 -0.187 0.000 1.105 76 F CA 2.011 59.897 58.000 -0.189 0.000 1.239 76 F CB -1.029 37.939 39.000 -0.054 0.000 0.991 76 F HN -0.055 nan 8.300 nan 0.000 0.474 77 D N 0.475 120.731 120.400 -0.241 0.000 2.144 77 D HA -0.163 4.481 4.640 0.006 0.000 0.199 77 D C 2.537 178.640 176.300 -0.328 0.000 0.984 77 D CA 1.521 55.311 54.000 -0.350 0.000 0.834 77 D CB -0.366 40.322 40.800 -0.185 0.000 0.955 77 D HN 0.358 nan 8.370 nan 0.000 0.465 78 I N 0.348 120.722 120.570 -0.327 0.000 2.202 78 I HA -0.278 3.895 4.170 0.006 0.000 0.242 78 I C 2.409 178.261 176.117 -0.441 0.000 1.091 78 I CA 0.683 61.682 61.300 -0.501 0.000 1.368 78 I CB -0.115 37.476 38.000 -0.681 0.000 1.058 78 I HN 0.071 nan 8.210 nan 0.000 0.410 79 C N 0.126 119.174 119.300 -0.421 0.000 2.432 79 C HA -0.158 4.306 4.460 0.006 0.000 0.277 79 C C 2.940 177.787 174.990 -0.240 0.000 1.249 79 C CA 0.831 59.651 59.018 -0.329 0.000 1.725 79 C CB -1.164 26.348 27.740 -0.380 0.000 2.028 79 C HN 0.444 nan 8.230 nan 0.000 0.477 80 R N 0.723 121.040 120.500 -0.306 0.000 2.115 80 R HA -0.073 4.270 4.340 0.006 0.000 0.230 80 R C 2.162 178.334 176.300 -0.214 0.000 1.111 80 R CA 1.583 57.510 56.100 -0.289 0.000 0.976 80 R CB -0.496 29.483 30.300 -0.536 0.000 0.870 80 R HN 0.581 nan 8.270 nan 0.000 0.445 81 G N 0.454 109.121 108.800 -0.221 0.000 2.572 81 G HA2 0.000 3.964 3.960 0.006 0.000 0.216 81 G HA3 0.000 3.964 3.960 0.006 0.000 0.216 81 G C 0.559 175.406 174.900 -0.088 0.000 1.133 81 G CA -0.089 44.924 45.100 -0.145 0.000 0.791 81 G HN 0.109 nan 8.290 nan 0.000 0.538 82 L N 1.639 122.803 121.223 -0.098 0.000 2.464 82 L HA 0.253 4.597 4.340 0.006 0.000 0.264 82 L C -1.471 175.378 176.870 -0.035 0.000 1.199 82 L CA -1.805 53.010 54.840 -0.041 0.000 0.818 82 L CB 0.783 42.817 42.059 -0.042 0.000 1.102 82 L HN 0.008 nan 8.230 nan 0.000 0.473 83 P HA -0.008 nan 4.420 nan 0.000 0.272 83 P C -0.770 176.519 177.300 -0.019 0.000 1.223 83 P CA -0.406 62.686 63.100 -0.014 0.000 0.784 83 P CB 0.568 32.267 31.700 -0.003 0.000 0.923 84 E N 0.782 120.972 120.200 -0.018 0.000 2.452 84 E HA 0.127 4.480 4.350 0.006 0.000 0.261 84 E C 1.053 177.643 176.600 -0.016 0.000 0.987 84 E CA 0.868 57.258 56.400 -0.017 0.000 0.926 84 E CB -0.589 29.105 29.700 -0.011 0.000 0.934 84 E HN 0.801 nan 8.360 nan 0.000 0.452 85 G N 2.436 111.221 108.800 -0.024 0.000 2.176 85 G HA2 -0.316 3.648 3.960 0.006 0.000 0.253 85 G HA3 -0.316 3.648 3.960 0.006 0.000 0.253 85 G C 0.318 175.201 174.900 -0.029 0.000 0.979 85 G CA 0.114 45.198 45.100 -0.028 0.000 0.641 85 G HN 0.905 nan 8.290 nan 0.000 0.530 86 A N 0.053 122.858 122.820 -0.025 0.000 2.483 86 A HA 0.543 4.867 4.320 0.006 0.000 0.238 86 A C 0.477 178.047 177.584 -0.023 0.000 1.070 86 A CA 0.370 52.398 52.037 -0.016 0.000 0.770 86 A CB 0.327 19.322 19.000 -0.008 0.000 1.008 86 A HN 0.319 nan 8.150 nan 0.000 0.497 87 E N 0.899 121.094 120.200 -0.007 0.000 2.191 87 E HA 0.483 4.836 4.350 0.006 0.000 0.278 87 E C -0.966 175.645 176.600 0.017 0.000 0.972 87 E CA -0.150 56.250 56.400 -0.000 0.000 0.804 87 E CB 1.642 31.346 29.700 0.007 0.000 1.110 87 E HN 0.526 nan 8.360 nan 0.000 0.394 88 I N 1.850 122.439 120.570 0.031 0.000 2.382 88 I HA 0.358 4.531 4.170 0.006 0.000 0.286 88 I C -0.194 175.924 176.117 0.002 0.000 1.002 88 I CA -0.807 60.515 61.300 0.037 0.000 1.135 88 I CB 1.712 39.747 38.000 0.058 0.000 1.288 88 I HN 0.365 nan 8.210 nan 0.000 0.448 89 A N 6.789 129.592 122.820 -0.030 0.000 2.292 89 A HA 0.805 5.128 4.320 0.006 0.000 0.319 89 A C -0.620 176.848 177.584 -0.192 0.000 1.206 89 A CA -0.429 51.546 52.037 -0.103 0.000 0.835 89 A CB 1.071 20.044 19.000 -0.045 0.000 1.164 89 A HN 0.468 nan 8.150 nan 0.000 0.505 90 V N 3.603 123.255 119.914 -0.437 0.000 2.638 90 V HA 0.608 4.731 4.120 0.006 0.000 0.306 90 V C -0.569 175.303 176.094 -0.371 0.000 1.052 90 V CA -0.498 61.506 62.300 -0.493 0.000 0.885 90 V CB 1.701 32.907 31.823 -1.028 0.000 0.999 90 V HN 1.070 nan 8.190 nan 0.000 0.424 91 Q N 3.860 123.551 119.800 -0.182 0.000 2.309 91 Q HA 0.690 5.034 4.340 0.006 0.000 0.273 91 Q C -1.623 174.345 176.000 -0.053 0.000 1.040 91 Q CA -1.002 54.745 55.803 -0.092 0.000 0.834 91 Q CB 2.860 31.565 28.738 -0.056 0.000 1.345 91 Q HN 0.550 nan 8.270 nan 0.000 0.414 92 L N 1.646 122.855 121.223 -0.023 0.000 2.331 92 L HA 0.314 4.657 4.340 0.006 0.000 0.278 92 L C -0.734 176.131 176.870 -0.008 0.000 1.106 92 L CA 0.642 55.474 54.840 -0.013 0.000 0.824 92 L CB 0.660 42.720 42.059 0.001 0.000 1.142 92 L HN 0.757 nan 8.230 nan 0.000 0.443 93 E N 4.862 125.058 120.200 -0.007 0.000 3.108 93 E HA 0.432 4.786 4.350 0.006 0.000 0.228 93 E C 0.529 177.129 176.600 -0.000 0.000 1.176 93 E CA 0.133 56.531 56.400 -0.003 0.000 0.881 93 E CB 0.659 30.356 29.700 -0.005 0.000 1.354 93 E HN 0.993 nan 8.360 nan 0.000 0.400 94 G N 2.796 111.597 108.800 0.002 0.000 2.574 94 G HA2 -0.376 3.588 3.960 0.006 0.000 0.301 94 G HA3 -0.376 3.588 3.960 0.006 0.000 0.301 94 G C 0.759 175.661 174.900 0.005 0.000 1.166 94 G CA 0.156 45.259 45.100 0.004 0.000 0.971 94 G HN 0.471 nan 8.290 nan 0.000 0.542 95 E N 1.887 122.091 120.200 0.006 0.000 2.481 95 E HA 0.117 4.471 4.350 0.006 0.000 0.195 95 E C 1.456 178.061 176.600 0.008 0.000 1.047 95 E CA 1.237 57.642 56.400 0.009 0.000 0.867 95 E CB 0.198 29.904 29.700 0.011 0.000 0.858 95 E HN 0.743 nan 8.360 nan 0.000 0.513 96 R N -0.370 120.133 120.500 0.006 0.000 2.854 96 R HA 0.582 4.926 4.340 0.006 0.000 0.271 96 R C -0.508 175.790 176.300 -0.003 0.000 0.994 96 R CA -0.663 55.441 56.100 0.007 0.000 0.945 96 R CB 0.993 31.301 30.300 0.013 0.000 1.194 96 R HN -0.134 nan 8.270 nan 0.000 0.476 97 M N 2.983 122.579 119.600 -0.008 0.000 2.167 97 M HA 0.403 4.887 4.480 0.006 0.000 0.333 97 M C -1.552 174.747 176.300 -0.003 0.000 1.030 97 M CA -1.394 53.889 55.300 -0.029 0.000 0.963 97 M CB 1.498 34.051 32.600 -0.079 0.000 1.589 97 M HN 0.746 nan 8.290 nan 0.000 0.431 98 L N 6.748 127.967 121.223 -0.007 0.000 2.276 98 L HA 0.573 4.917 4.340 0.006 0.000 0.286 98 L C -1.428 175.459 176.870 0.029 0.000 1.061 98 L CA -0.182 54.671 54.840 0.022 0.000 0.807 98 L CB 1.404 43.464 42.059 0.003 0.000 1.177 98 L HN 0.518 nan 8.230 nan 0.000 0.429 99 V N 6.337 126.324 119.914 0.122 0.000 2.417 99 V HA 0.611 4.735 4.120 0.006 0.000 0.291 99 V C -0.063 176.161 176.094 0.216 0.000 1.024 99 V CA -0.622 61.782 62.300 0.174 0.000 0.861 99 V CB 1.468 33.469 31.823 0.297 0.000 0.985 99 V HN 0.736 nan 8.190 nan 0.000 0.436 100 R N 2.634 123.207 120.500 0.123 0.000 2.621 100 R HA 0.788 5.131 4.340 0.006 0.000 0.292 100 R C -0.925 175.433 176.300 0.096 0.000 0.969 100 R CA -0.499 55.661 56.100 0.101 0.000 0.887 100 R CB 2.216 32.535 30.300 0.031 0.000 1.180 100 R HN 0.653 nan 8.270 nan 0.000 0.450 101 S N 1.160 116.925 115.700 0.109 0.000 2.626 101 S HA 0.549 5.022 4.470 0.006 0.000 0.275 101 S C 0.212 174.850 174.600 0.062 0.000 1.175 101 S CA 0.376 58.625 58.200 0.081 0.000 0.982 101 S CB 1.239 64.498 63.200 0.098 0.000 1.093 101 S HN 0.970 nan 8.310 nan 0.000 0.472 102 G N 4.915 113.735 108.800 0.034 0.000 2.611 102 G HA2 -0.274 3.690 3.960 0.006 0.000 0.301 102 G HA3 -0.274 3.690 3.960 0.006 0.000 0.301 102 G C 0.055 174.960 174.900 0.010 0.000 1.233 102 G CA 0.440 45.552 45.100 0.021 0.000 0.993 102 G HN 0.820 nan 8.290 nan 0.000 0.553 103 R N 0.678 121.178 120.500 0.001 0.000 2.694 103 R HA 0.418 4.762 4.340 0.006 0.000 0.334 103 R C -0.201 176.070 176.300 -0.048 0.000 1.143 103 R CA 0.219 56.306 56.100 -0.022 0.000 1.073 103 R CB 0.427 30.713 30.300 -0.022 0.000 1.366 103 R HN 0.273 nan 8.270 nan 0.000 0.577 104 S N 0.894 116.575 115.700 -0.032 0.000 2.451 104 S HA 0.505 4.979 4.470 0.006 0.000 0.301 104 S C -0.213 174.263 174.600 -0.206 0.000 1.116 104 S CA -0.691 57.442 58.200 -0.111 0.000 1.093 104 S CB 1.967 65.242 63.200 0.124 0.000 1.017 104 S HN 0.242 nan 8.310 nan 0.000 0.482 105 R N 1.450 121.617 120.500 -0.556 0.000 2.628 105 R HA 0.625 4.969 4.340 0.006 0.000 0.288 105 R C -1.712 174.083 176.300 -0.841 0.000 0.980 105 R CA -0.512 55.328 56.100 -0.433 0.000 0.891 105 R CB 1.492 31.655 30.300 -0.228 0.000 1.188 105 R HN 0.512 nan 8.270 nan 0.000 0.450 106 F N -0.051 119.912 119.950 0.022 0.000 2.561 106 F HA 0.381 4.912 4.527 0.007 0.000 0.313 106 F C 0.065 175.883 175.800 0.029 0.000 1.126 106 F CA -0.800 57.220 58.000 0.034 0.000 0.918 106 F CB 2.486 41.522 39.000 0.060 0.000 1.199 106 F HN 0.269 nan 8.300 nan 0.000 0.444 107 S N 4.355 120.149 115.700 0.157 0.000 2.530 107 S HA 0.762 5.236 4.470 0.006 0.000 0.322 107 S C -0.989 173.676 174.600 0.108 0.000 1.085 107 S CA -0.426 57.833 58.200 0.098 0.000 1.096 107 S CB 0.231 63.459 63.200 0.046 0.000 0.988 107 S HN 0.595 nan 8.310 nan 0.000 0.466 108 L N 3.929 125.207 121.223 0.092 0.000 2.334 108 L HA 0.547 4.890 4.340 0.006 0.000 0.275 108 L C 0.690 177.585 176.870 0.041 0.000 1.036 108 L CA -0.826 54.059 54.840 0.076 0.000 0.807 108 L CB 2.013 44.112 42.059 0.066 0.000 1.231 108 L HN 0.755 nan 8.230 nan 0.000 0.438 109 S N 0.217 115.942 115.700 0.043 0.000 2.585 109 S HA 0.506 4.980 4.470 0.006 0.000 0.273 109 S C -0.051 174.562 174.600 0.021 0.000 1.339 109 S CA -0.548 57.671 58.200 0.032 0.000 1.028 109 S CB 1.179 64.401 63.200 0.038 0.000 0.906 109 S HN 0.722 nan 8.310 nan 0.000 0.528 110 T N -0.457 114.107 114.554 0.018 0.000 2.907 110 T HA 0.746 5.100 4.350 0.006 0.000 0.290 110 T C -0.710 174.006 174.700 0.026 0.000 1.066 110 T CA -1.035 61.073 62.100 0.013 0.000 1.012 110 T CB 0.820 69.688 68.868 -0.000 0.000 1.184 110 T HN 0.633 nan 8.240 nan 0.000 0.522 111 L N 0.896 122.140 121.223 0.035 0.000 2.422 111 L HA 0.529 4.872 4.340 0.006 0.000 0.264 111 L C -2.694 174.207 176.870 0.051 0.000 0.984 111 L CA -2.741 52.129 54.840 0.049 0.000 0.819 111 L CB 2.844 44.946 42.059 0.071 0.000 1.330 111 L HN 0.477 nan 8.230 nan 0.000 0.410 112 P HA -0.030 nan 4.420 nan 0.000 0.264 112 P C 0.138 177.480 177.300 0.069 0.000 1.183 112 P CA 0.191 63.319 63.100 0.046 0.000 0.763 112 P CB 0.896 32.620 31.700 0.041 0.000 0.807 113 A N 4.597 127.445 122.820 0.046 0.000 1.972 113 A HA -0.171 4.153 4.320 0.006 0.000 0.219 113 A C 2.089 179.731 177.584 0.096 0.000 1.169 113 A CA 1.956 54.024 52.037 0.052 0.000 0.635 113 A CB -1.434 17.568 19.000 0.004 0.000 0.810 113 A HN 0.553 nan 8.150 nan 0.000 0.446 114 A N -0.228 122.634 122.820 0.069 0.000 2.070 114 A HA -0.132 4.192 4.320 0.006 0.000 0.220 114 A C 1.501 179.132 177.584 0.078 0.000 1.159 114 A CA 1.795 53.871 52.037 0.065 0.000 0.656 114 A CB -0.404 18.621 19.000 0.042 0.000 0.800 114 A HN 0.451 nan 8.150 nan 0.000 0.453 115 D N -1.755 118.702 120.400 0.094 0.000 2.333 115 D HA 0.095 4.739 4.640 0.006 0.000 0.208 115 D C 0.113 176.471 176.300 0.096 0.000 0.984 115 D CA 0.042 54.089 54.000 0.078 0.000 0.873 115 D CB -0.195 40.647 40.800 0.069 0.000 0.935 115 D HN 0.387 nan 8.370 nan 0.000 0.521 116 F N 2.291 122.245 119.950 0.006 0.000 2.557 116 F HA 0.173 4.703 4.527 0.005 0.000 0.384 116 F C -1.881 173.923 175.800 0.007 0.000 1.057 116 F CA -2.110 55.894 58.000 0.007 0.000 1.169 116 F CB 0.388 39.392 39.000 0.007 0.000 1.070 116 F HN -0.196 nan 8.300 nan 0.000 0.554 117 P HA 0.123 nan 4.420 nan 0.000 0.268 117 P C -1.326 175.874 177.300 -0.166 0.000 1.205 117 P CA -0.079 62.878 63.100 -0.239 0.000 0.771 117 P CB 0.518 32.044 31.700 -0.291 0.000 0.858 118 N N 2.331 121.015 118.700 -0.027 0.000 2.264 118 N HA 0.233 4.976 4.740 0.006 0.000 0.288 118 N C -0.891 174.633 175.510 0.024 0.000 1.094 118 N CA -0.722 52.354 53.050 0.043 0.000 0.817 118 N CB 1.003 39.555 38.487 0.109 0.000 1.604 118 N HN 0.157 nan 8.380 nan 0.000 0.473 119 L N 1.121 122.361 121.223 0.029 0.000 2.525 119 L HA 0.016 4.359 4.340 0.006 0.000 0.278 119 L C 0.547 177.468 176.870 0.085 0.000 1.218 119 L CA 0.189 55.047 54.840 0.030 0.000 0.878 119 L CB 0.078 42.146 42.059 0.015 0.000 1.127 119 L HN 0.459 nan 8.230 nan 0.000 0.492 120 D N 2.272 122.717 120.400 0.075 0.000 2.400 120 D HA -0.011 4.632 4.640 0.006 0.000 0.238 120 D C -0.132 176.281 176.300 0.187 0.000 1.157 120 D CA -0.028 54.030 54.000 0.096 0.000 0.889 120 D CB 0.589 41.430 40.800 0.069 0.000 1.199 120 D HN 0.392 nan 8.370 nan 0.000 0.436 121 D N 0.825 121.303 120.400 0.129 0.000 2.449 121 D HA 0.078 4.722 4.640 0.006 0.000 0.236 121 D C 0.283 176.706 176.300 0.205 0.000 1.149 121 D CA 0.420 54.480 54.000 0.101 0.000 0.878 121 D CB 0.729 41.532 40.800 0.006 0.000 1.198 121 D HN 0.383 nan 8.370 nan 0.000 0.446 122 W N -0.074 121.213 121.300 -0.022 0.000 3.003 122 W HA 0.388 5.052 4.660 0.006 0.000 0.362 122 W C -1.235 175.272 176.519 -0.019 0.000 1.213 122 W CA -0.765 56.567 57.345 -0.021 0.000 1.157 122 W CB 0.712 30.155 29.460 -0.028 0.000 1.493 122 W HN 0.076 nan 8.180 nan 0.000 0.589 123 Q N 1.850 121.744 119.800 0.157 0.000 2.337 123 Q HA 0.325 4.669 4.340 0.006 0.000 0.270 123 Q C -0.028 176.028 176.000 0.095 0.000 1.043 123 Q CA -0.549 55.222 55.803 -0.053 0.000 0.794 123 Q CB 2.676 31.417 28.738 0.004 0.000 1.281 123 Q HN 0.463 nan 8.270 nan 0.000 0.446 124 S N 0.990 116.628 115.700 -0.102 0.000 2.584 124 S HA 0.267 4.740 4.470 0.006 0.000 0.273 124 S C 0.346 174.972 174.600 0.043 0.000 1.311 124 S CA -0.261 57.990 58.200 0.086 0.000 1.034 124 S CB 0.984 64.178 63.200 -0.010 0.000 0.939 124 S HN 0.621 nan 8.310 nan 0.000 0.513 125 E N 1.035 121.262 120.200 0.044 0.000 2.508 125 E HA 0.241 4.595 4.350 0.006 0.000 0.217 125 E C -0.788 175.766 176.600 -0.077 0.000 0.896 125 E CA -0.007 56.378 56.400 -0.026 0.000 1.118 125 E CB 1.164 30.841 29.700 -0.038 0.000 1.133 125 E HN 0.483 nan 8.360 nan 0.000 0.526 126 V N 1.968 121.846 119.914 -0.060 0.000 2.733 126 V HA 0.347 4.470 4.120 0.006 0.000 0.306 126 V C -0.868 175.259 176.094 0.055 0.000 1.084 126 V CA -0.784 61.510 62.300 -0.010 0.000 0.905 126 V CB 2.094 33.884 31.823 -0.056 0.000 1.010 126 V HN 0.053 nan 8.190 nan 0.000 0.424 127 E N 4.368 124.624 120.200 0.093 0.000 2.314 127 E HA 0.830 5.184 4.350 0.006 0.000 0.272 127 E C -1.551 175.135 176.600 0.142 0.000 0.884 127 E CA -0.621 55.779 56.400 0.000 0.000 0.753 127 E CB 3.135 32.817 29.700 -0.029 0.000 1.213 127 E HN 0.609 nan 8.360 nan 0.000 0.432 128 F N -1.710 118.259 119.950 0.031 0.000 2.807 128 F HA 0.614 5.144 4.527 0.005 0.000 0.316 128 F C -1.007 174.817 175.800 0.039 0.000 1.162 128 F CA -1.012 57.006 58.000 0.030 0.000 0.910 128 F CB 1.053 40.075 39.000 0.035 0.000 1.314 128 F HN 0.316 nan 8.300 nan 0.000 0.454 129 T N 0.658 115.370 114.554 0.264 0.000 2.924 129 T HA 0.898 5.252 4.350 0.006 0.000 0.291 129 T C -0.963 173.891 174.700 0.257 0.000 1.045 129 T CA -0.601 61.597 62.100 0.165 0.000 1.015 129 T CB 1.990 70.909 68.868 0.085 0.000 1.103 129 T HN 1.631 nan 8.240 nan 0.000 0.496 130 L N -1.977 119.362 121.223 0.194 0.000 2.710 130 L HA 0.775 5.119 4.340 0.006 0.000 0.260 130 L C -3.425 173.515 176.870 0.116 0.000 0.993 130 L CA -2.620 52.320 54.840 0.168 0.000 0.877 130 L CB 1.327 43.519 42.059 0.221 0.000 1.461 130 L HN 0.356 nan 8.230 nan 0.000 0.413 131 P HA 0.174 nan 4.420 nan 0.000 0.268 131 P C -0.143 177.199 177.300 0.069 0.000 1.205 131 P CA -0.055 63.084 63.100 0.066 0.000 0.771 131 P CB 0.739 32.469 31.700 0.051 0.000 0.858 132 Q N 2.252 122.086 119.800 0.058 0.000 2.096 132 Q HA -0.221 4.123 4.340 0.006 0.000 0.204 132 Q C 1.990 178.018 176.000 0.047 0.000 0.982 132 Q CA 2.012 57.846 55.803 0.052 0.000 0.850 132 Q CB -0.572 28.189 28.738 0.039 0.000 0.901 132 Q HN 0.571 nan 8.270 nan 0.000 0.422 133 A N 0.397 123.240 122.820 0.039 0.000 1.972 133 A HA -0.161 4.163 4.320 0.006 0.000 0.219 133 A C 2.169 179.776 177.584 0.037 0.000 1.169 133 A CA 1.730 53.786 52.037 0.033 0.000 0.635 133 A CB -0.608 18.408 19.000 0.026 0.000 0.810 133 A HN 0.303 nan 8.150 nan 0.000 0.446 134 T N -0.586 113.996 114.554 0.046 0.000 2.812 134 T HA -0.115 4.239 4.350 0.006 0.000 0.264 134 T C 1.923 176.658 174.700 0.059 0.000 1.042 134 T CA 1.719 63.846 62.100 0.046 0.000 1.140 134 T CB -0.231 68.667 68.868 0.051 0.000 0.870 134 T HN 0.439 nan 8.240 nan 0.000 0.445 135 M N 2.018 121.671 119.600 0.087 0.000 2.117 135 M HA 0.009 4.493 4.480 0.006 0.000 0.262 135 M C 2.081 178.433 176.300 0.087 0.000 1.065 135 M CA 1.617 56.989 55.300 0.119 0.000 1.114 135 M CB -0.502 32.183 32.600 0.141 0.000 1.361 135 M HN 0.089 nan 8.290 nan 0.000 0.408 136 K N -0.671 119.764 120.400 0.060 0.000 2.063 136 K HA -0.225 4.099 4.320 0.006 0.000 0.208 136 K C 2.373 178.996 176.600 0.038 0.000 1.048 136 K CA 1.362 57.675 56.287 0.043 0.000 0.928 136 K CB -0.419 32.098 32.500 0.028 0.000 0.713 136 K HN 0.283 nan 8.250 nan 0.000 0.442 137 R N 1.124 121.644 120.500 0.033 0.000 2.081 137 R HA -0.087 4.256 4.340 0.006 0.000 0.235 137 R C 2.373 178.681 176.300 0.014 0.000 1.131 137 R CA 1.350 57.465 56.100 0.025 0.000 0.960 137 R CB -0.520 29.791 30.300 0.019 0.000 0.856 137 R HN 0.326 nan 8.270 nan 0.000 0.436 138 L N 0.226 121.448 121.223 -0.001 0.000 2.046 138 L HA -0.183 4.161 4.340 0.006 0.000 0.208 138 L C 2.496 179.322 176.870 -0.073 0.000 1.077 138 L CA 1.234 56.039 54.840 -0.058 0.000 0.747 138 L CB -0.294 41.721 42.059 -0.073 0.000 0.896 138 L HN 0.178 nan 8.230 nan 0.000 0.432 139 I N -0.601 119.963 120.570 -0.010 0.000 2.233 139 I HA -0.233 3.940 4.170 0.006 0.000 0.243 139 I C 2.378 178.514 176.117 0.032 0.000 1.093 139 I CA 1.186 62.489 61.300 0.005 0.000 1.380 139 I CB -0.277 37.769 38.000 0.077 0.000 1.067 139 I HN 0.232 nan 8.210 nan 0.000 0.413 140 E N 1.029 121.263 120.200 0.057 0.000 2.204 140 E HA -0.204 4.150 4.350 0.006 0.000 0.195 140 E C 2.218 178.916 176.600 0.164 0.000 0.990 140 E CA 1.150 57.608 56.400 0.097 0.000 0.821 140 E CB -0.159 29.583 29.700 0.069 0.000 0.750 140 E HN 0.512 nan 8.360 nan 0.000 0.477 141 A N 0.916 123.814 122.820 0.131 0.000 2.066 141 A HA -0.112 4.211 4.320 0.006 0.000 0.218 141 A C 2.214 179.972 177.584 0.290 0.000 1.157 141 A CA 1.792 53.964 52.037 0.224 0.000 0.670 141 A CB -0.243 18.825 19.000 0.113 0.000 0.804 141 A HN 0.362 nan 8.150 nan 0.000 0.453 142 T N -5.181 109.413 114.554 0.067 0.000 2.993 142 T HA 0.108 4.462 4.350 0.006 0.000 0.260 142 T C 1.625 176.152 174.700 -0.289 0.000 0.939 142 T CA 0.609 62.609 62.100 -0.167 0.000 0.886 142 T CB -0.253 68.476 68.868 -0.232 0.000 1.209 142 T HN 0.329 nan 8.240 nan 0.000 0.518 143 Q N 0.972 120.726 119.800 -0.077 0.000 2.173 143 Q HA -0.170 4.174 4.340 0.006 0.000 0.208 143 Q C 1.876 177.850 176.000 -0.043 0.000 0.989 143 Q CA 2.306 58.086 55.803 -0.039 0.000 0.872 143 Q CB -0.518 28.254 28.738 0.057 0.000 0.909 143 Q HN 0.834 nan 8.270 nan 0.000 0.420 144 F N -1.260 118.721 119.950 0.050 0.000 2.408 144 F HA 0.039 4.569 4.527 0.005 0.000 0.300 144 F C 1.672 177.526 175.800 0.090 0.000 1.090 144 F CA 0.926 58.972 58.000 0.077 0.000 1.427 144 F CB -0.357 38.678 39.000 0.060 0.000 1.070 144 F HN -0.128 nan 8.300 nan 0.000 0.549 145 S N 0.439 115.719 115.700 -0.700 0.000 2.575 145 S HA 0.235 4.709 4.470 0.006 0.000 0.215 145 S C 0.826 175.325 174.600 -0.167 0.000 0.966 145 S CA -0.250 57.701 58.200 -0.416 0.000 0.911 145 S CB -0.346 62.521 63.200 -0.555 0.000 0.780 145 S HN 0.251 nan 8.310 nan 0.000 0.514 146 M N 1.797 121.313 119.600 -0.139 0.000 2.245 146 M HA 0.267 4.750 4.480 0.006 0.000 0.330 146 M C 0.572 176.812 176.300 -0.099 0.000 1.098 146 M CA -0.272 54.970 55.300 -0.098 0.000 1.172 146 M CB 0.312 32.837 32.600 -0.125 0.000 1.467 146 M HN 0.167 nan 8.290 nan 0.000 0.454 147 A N 1.536 124.315 122.820 -0.068 0.000 2.313 147 A HA 0.349 4.673 4.320 0.006 0.000 0.261 147 A C -0.958 176.565 177.584 -0.102 0.000 1.090 147 A CA -0.312 51.722 52.037 -0.005 0.000 0.807 147 A CB 0.079 19.064 19.000 -0.026 0.000 1.055 147 A HN 0.840 nan 8.150 nan 0.000 0.492 148 H N 0.178 119.268 119.070 0.034 0.000 2.708 148 H HA 0.452 5.011 4.556 0.005 0.000 0.320 148 H C -0.500 174.846 175.328 0.029 0.000 0.991 148 H CA 0.022 56.093 56.048 0.038 0.000 1.243 148 H CB 1.076 30.867 29.762 0.049 0.000 1.446 148 H HN 0.791 nan 8.280 nan 0.000 0.502 149 Q N 0.508 120.375 119.800 0.110 0.000 2.481 149 Q HA -0.242 4.102 4.340 0.006 0.000 0.272 149 Q C -0.505 175.527 176.000 0.053 0.000 1.157 149 Q CA 0.770 56.618 55.803 0.076 0.000 0.935 149 Q CB -0.596 28.192 28.738 0.083 0.000 1.338 149 Q HN 0.691 nan 8.270 nan 0.000 0.494 150 D N -0.313 120.105 120.400 0.029 0.000 2.350 150 D HA 0.106 4.750 4.640 0.006 0.000 0.249 150 D C 1.153 177.446 176.300 -0.010 0.000 1.119 150 D CA -0.000 53.997 54.000 -0.004 0.000 0.886 150 D CB 1.457 42.222 40.800 -0.059 0.000 1.195 150 D HN -0.022 nan 8.370 nan 0.000 0.437 151 V N 4.397 124.309 119.914 -0.002 0.000 2.546 151 V HA -0.206 3.917 4.120 0.006 0.000 0.254 151 V C 1.260 177.380 176.094 0.043 0.000 1.076 151 V CA 1.502 63.816 62.300 0.023 0.000 1.087 151 V CB -0.470 31.366 31.823 0.021 0.000 0.674 151 V HN 0.454 nan 8.190 nan 0.000 0.470 152 R N 0.529 120.977 120.500 -0.087 0.000 2.608 152 R HA 0.153 4.497 4.340 0.006 0.000 0.277 152 R C 1.321 177.377 176.300 -0.406 0.000 1.341 152 R CA -0.253 55.669 56.100 -0.297 0.000 1.199 152 R CB -0.048 29.862 30.300 -0.649 0.000 1.156 152 R HN 0.605 nan 8.270 nan 0.000 0.558 153 Y N 1.286 121.462 120.300 -0.207 0.000 2.228 153 Y HA -0.355 4.198 4.550 0.005 0.000 0.285 153 Y C 1.613 177.476 175.900 -0.061 0.000 1.178 153 Y CA 0.940 58.985 58.100 -0.092 0.000 1.202 153 Y CB -1.087 37.380 38.460 0.010 0.000 0.974 153 Y HN 0.578 nan 8.280 nan 0.000 0.527 154 Y N -0.536 119.317 120.300 -0.745 0.000 2.574 154 Y HA 0.108 4.662 4.550 0.007 0.000 0.294 154 Y C 1.508 177.368 175.900 -0.066 0.000 1.142 154 Y CA 0.393 58.242 58.100 -0.419 0.000 1.314 154 Y CB -0.997 37.161 38.460 -0.503 0.000 0.991 154 Y HN 0.215 nan 8.280 nan 0.000 0.555 155 L N 0.470 121.442 121.223 -0.418 0.000 2.529 155 L HA 0.105 4.448 4.340 0.006 0.000 0.223 155 L C 0.280 177.123 176.870 -0.045 0.000 1.113 155 L CA 0.267 54.992 54.840 -0.192 0.000 0.861 155 L CB -0.283 41.550 42.059 -0.375 0.000 1.012 155 L HN 0.242 nan 8.230 nan 0.000 0.461 156 N N 0.859 119.527 118.700 -0.054 0.000 2.843 156 N HA 0.263 5.006 4.740 0.006 0.000 0.284 156 N C 0.293 175.813 175.510 0.017 0.000 1.274 156 N CA -0.187 52.847 53.050 -0.026 0.000 1.045 156 N CB 0.416 38.901 38.487 -0.003 0.000 1.370 156 N HN 0.262 nan 8.380 nan 0.000 0.525 157 G N 0.060 108.893 108.800 0.056 0.000 2.561 157 G HA2 0.438 4.402 3.960 0.006 0.000 0.310 157 G HA3 0.438 4.402 3.960 0.006 0.000 0.310 157 G C -1.871 173.067 174.900 0.063 0.000 1.292 157 G CA -0.689 44.451 45.100 0.065 0.000 0.811 157 G HN 0.139 nan 8.290 nan 0.000 0.482 158 M N 0.715 120.333 119.600 0.029 0.000 2.326 158 M HA 0.673 5.156 4.480 0.006 0.000 0.306 158 M C -1.489 174.694 176.300 -0.195 0.000 1.054 158 M CA -0.920 54.327 55.300 -0.088 0.000 0.922 158 M CB 2.011 34.613 32.600 0.004 0.000 1.632 158 M HN 0.549 nan 8.290 nan 0.000 0.436 159 L N 4.763 125.603 121.223 -0.639 0.000 2.367 159 L HA 0.463 4.806 4.340 0.006 0.000 0.275 159 L C -1.798 174.872 176.870 -0.335 0.000 1.129 159 L CA 0.665 55.137 54.840 -0.613 0.000 0.839 159 L CB 0.389 41.825 42.059 -1.038 0.000 1.133 159 L HN 0.591 nan 8.230 nan 0.000 0.453 160 F N 4.114 123.946 119.950 -0.197 0.000 2.449 160 F HA 0.476 5.006 4.527 0.004 0.000 0.342 160 F C 0.089 175.855 175.800 -0.057 0.000 1.127 160 F CA -0.504 57.444 58.000 -0.087 0.000 0.975 160 F CB 1.430 40.429 39.000 -0.000 0.000 1.146 160 F HN 0.494 nan 8.300 nan 0.000 0.444 161 E N 2.041 122.259 120.200 0.030 0.000 2.248 161 E HA 0.503 4.857 4.350 0.006 0.000 0.267 161 E C -1.269 175.335 176.600 0.006 0.000 0.877 161 E CA -0.757 55.660 56.400 0.028 0.000 0.759 161 E CB 1.713 31.407 29.700 -0.011 0.000 1.182 161 E HN 0.591 nan 8.360 nan 0.000 0.418 162 T N 1.271 115.845 114.554 0.033 0.000 2.824 162 T HA 0.543 4.896 4.350 0.006 0.000 0.280 162 T C -0.310 174.383 174.700 -0.011 0.000 0.995 162 T CA -0.803 61.271 62.100 -0.043 0.000 1.009 162 T CB 1.455 70.297 68.868 -0.044 0.000 0.955 162 T HN 0.532 nan 8.240 nan 0.000 0.452 163 E N 1.598 121.775 120.200 -0.040 0.000 2.343 163 E HA 0.475 4.828 4.350 0.006 0.000 0.288 163 E C 0.699 177.283 176.600 -0.027 0.000 0.907 163 E CA -0.062 56.330 56.400 -0.013 0.000 0.792 163 E CB 0.813 30.517 29.700 0.007 0.000 1.275 163 E HN 1.124 nan 8.360 nan 0.000 0.402 164 G N 4.432 113.222 108.800 -0.017 0.000 2.602 164 G HA2 -0.405 3.559 3.960 0.006 0.000 0.310 164 G HA3 -0.405 3.559 3.960 0.006 0.000 0.310 164 G C 0.601 175.480 174.900 -0.036 0.000 1.183 164 G CA 0.625 45.713 45.100 -0.019 0.000 0.979 164 G HN 0.613 nan 8.290 nan 0.000 0.545 165 E N 1.534 121.710 120.200 -0.041 0.000 2.558 165 E HA 0.270 4.624 4.350 0.006 0.000 0.205 165 E C 0.224 176.775 176.600 -0.081 0.000 1.006 165 E CA 0.108 56.476 56.400 -0.053 0.000 0.961 165 E CB 0.074 29.755 29.700 -0.033 0.000 1.044 165 E HN 0.607 nan 8.360 nan 0.000 0.465 166 E N 0.499 120.644 120.200 -0.091 0.000 2.244 166 E HA 0.345 4.699 4.350 0.006 0.000 0.266 166 E C -1.271 175.233 176.600 -0.161 0.000 0.914 166 E CA -1.022 55.312 56.400 -0.110 0.000 0.794 166 E CB 2.221 31.873 29.700 -0.080 0.000 1.210 166 E HN -0.006 nan 8.360 nan 0.000 0.414 167 L N 2.208 123.327 121.223 -0.173 0.000 2.307 167 L HA 0.452 4.795 4.340 0.006 0.000 0.284 167 L C -0.816 175.968 176.870 -0.144 0.000 1.023 167 L CA -0.188 54.543 54.840 -0.182 0.000 0.810 167 L CB 1.140 43.093 42.059 -0.177 0.000 1.231 167 L HN 0.498 nan 8.230 nan 0.000 0.423 168 R N 2.447 122.851 120.500 -0.160 0.000 2.686 168 R HA 0.789 5.132 4.340 0.006 0.000 0.283 168 R C -1.358 174.735 176.300 -0.346 0.000 0.978 168 R CA -0.266 55.695 56.100 -0.232 0.000 0.897 168 R CB 1.778 31.952 30.300 -0.211 0.000 1.192 168 R HN 0.800 nan 8.270 nan 0.000 0.457 169 T N -0.207 114.088 114.554 -0.433 0.000 2.885 169 T HA 0.658 5.012 4.350 0.006 0.000 0.285 169 T C -0.661 173.770 174.700 -0.450 0.000 1.019 169 T CA -0.694 61.052 62.100 -0.589 0.000 1.010 169 T CB 1.858 70.306 68.868 -0.700 0.000 1.022 169 T HN 0.233 nan 8.240 nan 0.000 0.466 170 V N 0.864 120.522 119.914 -0.428 0.000 2.760 170 V HA 0.891 5.015 4.120 0.006 0.000 0.309 170 V C -0.317 175.659 176.094 -0.196 0.000 1.077 170 V CA -0.966 61.166 62.300 -0.279 0.000 0.910 170 V CB 1.576 33.322 31.823 -0.128 0.000 1.008 170 V HN 1.429 nan 8.190 nan 0.000 0.424 171 A N 2.350 125.127 122.820 -0.071 0.000 2.486 171 A HA 0.961 5.284 4.320 0.006 0.000 0.300 171 A C -0.632 176.972 177.584 0.034 0.000 1.048 171 A CA -0.540 51.514 52.037 0.028 0.000 0.696 171 A CB 2.336 21.253 19.000 -0.138 0.000 1.278 171 A HN 0.922 nan 8.150 nan 0.000 0.405 172 T N -0.008 114.598 114.554 0.087 0.000 2.885 172 T HA 0.504 4.858 4.350 0.006 0.000 0.322 172 T C -1.450 173.207 174.700 -0.071 0.000 1.387 172 T CA 0.181 62.258 62.100 -0.038 0.000 1.041 172 T CB 1.460 70.289 68.868 -0.065 0.000 1.287 172 T HN 0.845 nan 8.240 nan 0.000 0.491 173 D N 0.863 121.216 120.400 -0.079 0.000 2.513 173 D HA 0.342 4.985 4.640 0.006 0.000 0.222 173 D C 1.422 177.661 176.300 -0.102 0.000 1.210 173 D CA 0.625 54.595 54.000 -0.050 0.000 0.825 173 D CB 0.030 40.862 40.800 0.052 0.000 1.037 173 D HN 1.144 nan 8.370 nan 0.000 0.506 174 G N 0.370 109.067 108.800 -0.172 0.000 2.241 174 G HA2 -0.327 3.637 3.960 0.006 0.000 0.244 174 G HA3 -0.327 3.637 3.960 0.006 0.000 0.244 174 G C 0.993 175.652 174.900 -0.402 0.000 0.998 174 G CA 0.398 45.330 45.100 -0.281 0.000 0.621 174 G HN 0.467 nan 8.290 nan 0.000 0.519 175 H N 0.225 119.261 119.070 -0.056 0.000 2.545 175 H HA 0.233 4.793 4.556 0.006 0.000 0.283 175 H C 1.493 176.739 175.328 -0.137 0.000 0.997 175 H CA 1.518 57.539 56.048 -0.046 0.000 1.269 175 H CB 0.717 30.481 29.762 0.002 0.000 1.451 175 H HN 0.683 nan 8.280 nan 0.000 0.508 176 R N 0.253 120.672 120.500 -0.134 0.000 2.774 176 R HA 0.624 4.967 4.340 0.006 0.000 0.272 176 R C -1.542 174.708 176.300 -0.083 0.000 1.000 176 R CA -0.783 55.241 56.100 -0.126 0.000 0.906 176 R CB 1.864 32.001 30.300 -0.272 0.000 1.227 176 R HN 0.045 nan 8.270 nan 0.000 0.468 177 L N 0.158 121.365 121.223 -0.026 0.000 2.409 177 L HA 0.956 5.300 4.340 0.006 0.000 0.262 177 L C -1.402 175.437 176.870 -0.052 0.000 0.992 177 L CA -0.759 54.056 54.840 -0.043 0.000 0.817 177 L CB 2.391 44.444 42.059 -0.010 0.000 1.350 177 L HN 0.999 nan 8.230 nan 0.000 0.411 178 A N 3.715 126.442 122.820 -0.154 0.000 2.393 178 A HA 0.773 5.096 4.320 0.006 0.000 0.306 178 A C -1.736 175.627 177.584 -0.369 0.000 1.050 178 A CA -0.513 51.344 52.037 -0.299 0.000 0.724 178 A CB 1.975 20.822 19.000 -0.255 0.000 1.248 178 A HN 0.730 nan 8.150 nan 0.000 0.424 179 V N 1.874 121.475 119.914 -0.521 0.000 2.841 179 V HA 0.745 4.868 4.120 0.006 0.000 0.310 179 V C -1.212 174.591 176.094 -0.485 0.000 1.090 179 V CA -0.366 61.631 62.300 -0.504 0.000 0.930 179 V CB 1.485 32.914 31.823 -0.658 0.000 1.014 179 V HN 1.582 nan 8.190 nan 0.000 0.425 180 C N 5.667 124.727 119.300 -0.400 0.000 2.701 180 C HA 0.908 5.371 4.460 0.006 0.000 0.336 180 C C -0.342 174.492 174.990 -0.259 0.000 1.123 180 C CA 0.322 59.166 59.018 -0.290 0.000 1.326 180 C CB 1.011 28.628 27.740 -0.205 0.000 1.833 180 C HN 1.337 nan 8.230 nan 0.000 0.473 181 S N 6.372 121.952 115.700 -0.200 0.000 2.548 181 S HA 0.890 5.364 4.470 0.006 0.000 0.286 181 S C -1.060 173.476 174.600 -0.107 0.000 1.098 181 S CA -0.678 57.426 58.200 -0.161 0.000 0.930 181 S CB 1.568 64.677 63.200 -0.152 0.000 1.070 181 S HN 0.841 nan 8.310 nan 0.000 0.480 182 M N 2.559 122.105 119.600 -0.090 0.000 2.433 182 M HA 0.478 4.962 4.480 0.006 0.000 0.290 182 M C -2.927 173.338 176.300 -0.059 0.000 1.173 182 M CA -1.912 53.352 55.300 -0.059 0.000 0.905 182 M CB 3.072 35.647 32.600 -0.041 0.000 1.692 182 M HN 0.512 nan 8.290 nan 0.000 0.462 183 P HA 0.268 nan 4.420 nan 0.000 0.279 183 P C -0.328 176.954 177.300 -0.030 0.000 1.239 183 P CA -0.160 62.916 63.100 -0.040 0.000 0.789 183 P CB 0.671 32.355 31.700 -0.026 0.000 0.933 184 I N -2.012 118.535 120.570 -0.038 0.000 3.966 184 I HA 0.418 4.591 4.170 0.006 0.000 0.324 184 I C 0.987 177.106 176.117 0.004 0.000 1.517 184 I CA -0.372 60.920 61.300 -0.012 0.000 1.117 184 I CB -0.217 37.770 38.000 -0.022 0.000 1.190 184 I HN 0.510 nan 8.210 nan 0.000 0.466 185 G N 1.793 110.590 108.800 -0.005 0.000 2.203 185 G HA2 -0.277 3.686 3.960 0.006 0.000 0.263 185 G HA3 -0.277 3.686 3.960 0.006 0.000 0.263 185 G C -0.159 174.747 174.900 0.010 0.000 1.012 185 G CA 0.553 45.656 45.100 0.004 0.000 0.749 185 G HN 0.668 nan 8.290 nan 0.000 0.512 186 Q N -0.662 119.140 119.800 0.002 0.000 2.359 186 Q HA 0.592 4.935 4.340 0.006 0.000 0.274 186 Q C -0.355 175.641 176.000 -0.006 0.000 1.074 186 Q CA -0.524 55.287 55.803 0.013 0.000 0.810 186 Q CB 2.067 30.831 28.738 0.043 0.000 1.342 186 Q HN 0.241 nan 8.270 nan 0.000 0.427 187 S N 2.652 118.354 115.700 0.003 0.000 2.448 187 S HA 0.464 4.937 4.470 0.006 0.000 0.279 187 S C -0.654 173.947 174.600 0.002 0.000 1.195 187 S CA -0.365 57.834 58.200 -0.002 0.000 1.051 187 S CB -0.125 63.078 63.200 0.005 0.000 0.948 187 S HN 0.420 nan 8.310 nan 0.000 0.493 188 L N 6.802 128.017 121.223 -0.014 0.000 2.333 188 L HA 0.638 4.981 4.340 0.006 0.000 0.269 188 L C -1.934 174.943 176.870 0.011 0.000 1.010 188 L CA -2.282 52.554 54.840 -0.007 0.000 0.818 188 L CB 1.620 43.638 42.059 -0.069 0.000 1.306 188 L HN 0.479 nan 8.230 nan 0.000 0.430 189 P HA 0.149 nan 4.420 nan 0.000 0.277 189 P C -0.839 176.507 177.300 0.076 0.000 1.240 189 P CA -0.473 62.657 63.100 0.050 0.000 0.798 189 P CB 1.071 32.801 31.700 0.050 0.000 0.979 190 S N 1.159 116.908 115.700 0.083 0.000 2.488 190 S HA 0.222 4.695 4.470 0.006 0.000 0.278 190 S C -0.101 174.603 174.600 0.173 0.000 1.259 190 S CA 0.315 58.569 58.200 0.090 0.000 1.061 190 S CB -0.601 62.631 63.200 0.054 0.000 0.910 190 S HN 0.560 nan 8.310 nan 0.000 0.491 191 H N 0.615 119.703 119.070 0.030 0.000 2.996 191 H HA 0.587 5.146 4.556 0.006 0.000 0.368 191 H C -1.011 174.345 175.328 0.046 0.000 1.185 191 H CA -0.272 55.804 56.048 0.046 0.000 1.160 191 H CB 1.780 31.586 29.762 0.073 0.000 1.820 191 H HN 0.532 nan 8.280 nan 0.000 0.547 192 S N 3.333 118.899 115.700 -0.224 0.000 2.619 192 S HA 0.684 5.158 4.470 0.006 0.000 0.280 192 S C -1.490 173.038 174.600 -0.121 0.000 1.150 192 S CA -0.107 58.035 58.200 -0.097 0.000 0.978 192 S CB 0.211 63.363 63.200 -0.080 0.000 1.041 192 S HN 0.780 nan 8.310 nan 0.000 0.485 193 V N 2.536 122.447 119.914 -0.005 0.000 3.114 193 V HA 0.726 4.850 4.120 0.006 0.000 0.308 193 V C -1.102 174.995 176.094 0.005 0.000 1.168 193 V CA -1.045 61.258 62.300 0.005 0.000 1.015 193 V CB 1.757 33.613 31.823 0.054 0.000 1.050 193 V HN 0.840 nan 8.190 nan 0.000 0.433 194 I N 2.358 122.926 120.570 -0.003 0.000 2.355 194 I HA 0.522 4.696 4.170 0.006 0.000 0.288 194 I C -0.509 175.623 176.117 0.026 0.000 0.999 194 I CA -0.919 60.379 61.300 -0.004 0.000 1.163 194 I CB 1.840 39.868 38.000 0.046 0.000 1.316 194 I HN 0.443 nan 8.210 nan 0.000 0.454 195 V N 8.582 128.533 119.914 0.061 0.000 2.439 195 V HA 0.295 4.418 4.120 0.006 0.000 0.282 195 V C -1.874 174.254 176.094 0.057 0.000 1.039 195 V CA -1.710 60.603 62.300 0.021 0.000 0.913 195 V CB 1.200 33.001 31.823 -0.038 0.000 0.983 195 V HN 0.581 nan 8.190 nan 0.000 0.460 196 P HA 0.073 nan 4.420 nan 0.000 0.269 196 P C 0.619 177.952 177.300 0.055 0.000 1.215 196 P CA -0.279 62.855 63.100 0.055 0.000 0.780 196 P CB 0.602 32.331 31.700 0.049 0.000 0.898 197 R N 2.572 123.094 120.500 0.037 0.000 2.105 197 R HA -0.193 4.151 4.340 0.006 0.000 0.239 197 R C 1.971 178.286 176.300 0.025 0.000 1.135 197 R CA 1.570 57.679 56.100 0.016 0.000 0.967 197 R CB -0.799 29.482 30.300 -0.033 0.000 0.861 197 R HN 0.325 nan 8.270 nan 0.000 0.442 198 K N 0.729 121.151 120.400 0.036 0.000 2.147 198 K HA -0.068 4.256 4.320 0.006 0.000 0.205 198 K C 2.146 178.779 176.600 0.056 0.000 1.049 198 K CA 1.484 57.795 56.287 0.040 0.000 0.936 198 K CB -0.315 32.215 32.500 0.050 0.000 0.722 198 K HN 0.392 nan 8.250 nan 0.000 0.446 199 G N 0.177 109.041 108.800 0.106 0.000 2.403 199 G HA2 -0.160 3.804 3.960 0.006 0.000 0.216 199 G HA3 -0.160 3.804 3.960 0.006 0.000 0.216 199 G C 1.420 176.352 174.900 0.053 0.000 1.154 199 G CA 0.624 45.851 45.100 0.211 0.000 0.784 199 G HN 0.176 nan 8.290 nan 0.000 0.538 200 V N 1.711 121.655 119.914 0.049 0.000 2.343 200 V HA -0.151 3.973 4.120 0.006 0.000 0.247 200 V C 2.793 178.872 176.094 -0.024 0.000 1.051 200 V CA 1.104 63.435 62.300 0.051 0.000 1.036 200 V CB -0.328 31.553 31.823 0.096 0.000 0.654 200 V HN 0.264 nan 8.190 nan 0.000 0.451 201 I N 0.052 120.599 120.570 -0.039 0.000 2.179 201 I HA -0.185 3.988 4.170 0.006 0.000 0.242 201 I C 2.564 178.587 176.117 -0.156 0.000 1.088 201 I CA 1.591 62.852 61.300 -0.064 0.000 1.357 201 I CB -1.329 36.648 38.000 -0.039 0.000 1.051 201 I HN 0.349 nan 8.210 nan 0.000 0.409 202 E N 1.140 121.185 120.200 -0.258 0.000 2.077 202 E HA -0.150 4.203 4.350 0.006 0.000 0.193 202 E C 2.359 178.579 176.600 -0.633 0.000 0.989 202 E CA 0.986 57.087 56.400 -0.499 0.000 0.800 202 E CB -0.388 28.853 29.700 -0.764 0.000 0.746 202 E HN 0.388 nan 8.360 nan 0.000 0.452 203 L N -0.527 120.350 121.223 -0.577 0.000 2.012 203 L HA -0.222 4.122 4.340 0.006 0.000 0.210 203 L C 2.393 179.141 176.870 -0.204 0.000 1.073 203 L CA 1.404 56.020 54.840 -0.373 0.000 0.748 203 L CB -0.313 41.657 42.059 -0.149 0.000 0.891 203 L HN 0.293 nan 8.230 nan 0.000 0.431 204 M N -0.376 119.143 119.600 -0.136 0.000 2.108 204 M HA -0.241 4.243 4.480 0.006 0.000 0.261 204 M C 2.261 178.494 176.300 -0.112 0.000 1.066 204 M CA 1.767 57.020 55.300 -0.078 0.000 1.107 204 M CB -0.451 32.123 32.600 -0.044 0.000 1.356 204 M HN -0.011 nan 8.290 nan 0.000 0.406 205 R N -0.363 120.038 120.500 -0.165 0.000 2.127 205 R HA -0.146 4.197 4.340 0.006 0.000 0.238 205 R C 1.991 178.167 176.300 -0.208 0.000 1.134 205 R CA 1.839 57.834 56.100 -0.176 0.000 0.975 205 R CB -0.425 29.750 30.300 -0.208 0.000 0.865 205 R HN 0.600 nan 8.270 nan 0.000 0.447 206 M N -0.604 118.851 119.600 -0.241 0.000 2.561 206 M HA 0.146 4.629 4.480 0.006 0.000 0.238 206 M C -0.644 175.567 176.300 -0.148 0.000 1.131 206 M CA 0.407 55.554 55.300 -0.256 0.000 1.046 206 M CB 0.424 32.865 32.600 -0.264 0.000 1.532 206 M HN -0.167 nan 8.290 nan 0.000 0.497 207 L N 2.140 123.302 121.223 -0.102 0.000 2.276 207 L HA 0.327 4.670 4.340 0.006 0.000 0.286 207 L C 0.027 176.874 176.870 -0.039 0.000 1.061 207 L CA 0.524 55.336 54.840 -0.046 0.000 0.807 207 L CB 1.087 43.133 42.059 -0.022 0.000 1.177 207 L HN 0.194 nan 8.230 nan 0.000 0.429 208 D N 2.411 122.800 120.400 -0.018 0.000 2.599 208 D HA 0.184 4.828 4.640 0.006 0.000 0.249 208 D C 1.363 177.667 176.300 0.005 0.000 1.313 208 D CA 0.538 54.532 54.000 -0.009 0.000 0.815 208 D CB 1.015 41.811 40.800 -0.006 0.000 1.077 208 D HN 0.787 nan 8.370 nan 0.000 0.492 209 G N 1.259 110.066 108.800 0.010 0.000 2.200 209 G HA2 -0.280 3.684 3.960 0.006 0.000 0.268 209 G HA3 -0.280 3.684 3.960 0.006 0.000 0.268 209 G C 0.892 175.804 174.900 0.020 0.000 0.986 209 G CA 0.350 45.460 45.100 0.016 0.000 0.677 209 G HN 0.549 nan 8.290 nan 0.000 0.532 210 G N -0.853 107.961 108.800 0.023 0.000 2.690 210 G HA2 0.366 4.330 3.960 0.006 0.000 0.239 210 G HA3 0.366 4.330 3.960 0.006 0.000 0.239 210 G C 0.665 175.582 174.900 0.028 0.000 1.233 210 G CA 0.353 45.468 45.100 0.026 0.000 0.847 210 G HN 0.189 nan 8.290 nan 0.000 0.588 211 D N -0.681 119.734 120.400 0.025 0.000 2.371 211 D HA -0.080 4.564 4.640 0.006 0.000 0.221 211 D C 0.875 177.192 176.300 0.029 0.000 0.986 211 D CA 0.402 54.417 54.000 0.025 0.000 0.899 211 D CB 0.044 40.856 40.800 0.020 0.000 0.902 211 D HN 0.446 nan 8.370 nan 0.000 0.530 212 N N 2.178 120.897 118.700 0.032 0.000 2.438 212 N HA 0.029 4.772 4.740 0.006 0.000 0.267 212 N C -2.382 173.154 175.510 0.043 0.000 1.222 212 N CA -1.120 51.952 53.050 0.036 0.000 0.930 212 N CB 1.161 39.673 38.487 0.042 0.000 1.083 212 N HN -0.036 nan 8.380 nan 0.000 0.476 213 P HA 0.060 nan 4.420 nan 0.000 0.276 213 P C -0.841 176.495 177.300 0.060 0.000 1.244 213 P CA -0.511 62.620 63.100 0.052 0.000 0.801 213 P CB 1.181 32.910 31.700 0.049 0.000 1.006 214 L N 2.472 123.738 121.223 0.071 0.000 2.312 214 L HA 0.365 4.709 4.340 0.006 0.000 0.281 214 L C 0.264 177.167 176.870 0.055 0.000 1.070 214 L CA -0.275 54.610 54.840 0.075 0.000 0.805 214 L CB 0.547 42.654 42.059 0.081 0.000 1.174 214 L HN 0.269 nan 8.230 nan 0.000 0.434 215 R N 4.533 125.067 120.500 0.057 0.000 2.295 215 R HA 0.615 4.959 4.340 0.006 0.000 0.324 215 R C -1.317 174.982 176.300 -0.002 0.000 0.968 215 R CA -0.816 55.282 56.100 -0.002 0.000 0.837 215 R CB 1.633 31.909 30.300 -0.041 0.000 1.133 215 R HN 0.435 nan 8.270 nan 0.000 0.450 216 V N 3.316 123.075 119.914 -0.258 0.000 2.581 216 V HA 0.329 4.452 4.120 0.006 0.000 0.303 216 V C -0.211 175.661 176.094 -0.369 0.000 1.041 216 V CA -0.793 61.281 62.300 -0.377 0.000 0.907 216 V CB 1.915 33.259 31.823 -0.798 0.000 0.994 216 V HN 0.706 nan 8.190 nan 0.000 0.442 217 Q N 3.910 123.642 119.800 -0.113 0.000 2.304 217 Q HA 0.656 5.000 4.340 0.006 0.000 0.270 217 Q C -1.427 174.639 176.000 0.111 0.000 1.035 217 Q CA -0.417 55.397 55.803 0.018 0.000 0.781 217 Q CB 2.970 31.805 28.738 0.161 0.000 1.261 217 Q HN 0.641 nan 8.270 nan 0.000 0.444 218 I N 1.403 122.033 120.570 0.099 0.000 2.433 218 I HA 0.587 4.761 4.170 0.006 0.000 0.292 218 I C 0.325 176.546 176.117 0.175 0.000 1.001 218 I CA -0.646 60.714 61.300 0.101 0.000 1.119 218 I CB 1.926 39.989 38.000 0.105 0.000 1.289 218 I HN 0.657 nan 8.210 nan 0.000 0.438 219 G N 1.986 110.896 108.800 0.184 0.000 2.887 219 G HA2 0.346 4.309 3.960 0.006 0.000 0.277 219 G HA3 0.346 4.309 3.960 0.006 0.000 0.277 219 G C 0.770 175.758 174.900 0.147 0.000 1.346 219 G CA -0.011 45.245 45.100 0.259 0.000 1.058 219 G HN 0.612 nan 8.290 nan 0.000 0.535 220 S N -1.221 114.572 115.700 0.155 0.000 2.423 220 S HA -0.071 4.403 4.470 0.006 0.000 0.231 220 S C 1.138 175.763 174.600 0.042 0.000 1.014 220 S CA 1.471 59.747 58.200 0.126 0.000 0.965 220 S CB -0.112 63.154 63.200 0.110 0.000 0.785 220 S HN 0.483 nan 8.310 nan 0.000 0.495 221 N N 0.758 119.440 118.700 -0.031 0.000 2.184 221 N HA 0.371 5.114 4.740 0.006 0.000 0.234 221 N C -1.204 174.137 175.510 -0.281 0.000 1.282 221 N CA -0.339 52.646 53.050 -0.107 0.000 0.877 221 N CB 0.717 39.164 38.487 -0.066 0.000 1.184 221 N HN 0.361 nan 8.380 nan 0.000 0.510 222 N N 0.038 118.461 118.700 -0.460 0.000 2.610 222 N HA 0.543 5.287 4.740 0.006 0.000 0.264 222 N C -1.892 173.169 175.510 -0.748 0.000 1.348 222 N CA -0.679 51.877 53.050 -0.823 0.000 0.819 222 N CB 2.381 39.794 38.487 -1.789 0.000 1.521 222 N HN -0.048 nan 8.380 nan 0.000 0.497 223 I N -0.170 120.012 120.570 -0.647 0.000 2.686 223 I HA 0.568 4.741 4.170 0.006 0.000 0.295 223 I C -1.420 174.493 176.117 -0.339 0.000 1.114 223 I CA -0.665 60.402 61.300 -0.387 0.000 1.038 223 I CB 1.722 39.554 38.000 -0.280 0.000 1.238 223 I HN 0.506 nan 8.210 nan 0.000 0.420 224 R N 5.676 126.116 120.500 -0.099 0.000 2.686 224 R HA 0.881 5.225 4.340 0.006 0.000 0.283 224 R C -1.960 174.310 176.300 -0.050 0.000 0.978 224 R CA -0.586 55.484 56.100 -0.051 0.000 0.897 224 R CB 2.074 32.494 30.300 0.201 0.000 1.192 224 R HN 0.713 nan 8.270 nan 0.000 0.457 225 A N 3.805 126.585 122.820 -0.068 0.000 2.374 225 A HA 0.470 4.794 4.320 0.006 0.000 0.305 225 A C -1.489 176.061 177.584 -0.057 0.000 1.053 225 A CA -0.714 51.327 52.037 0.006 0.000 0.726 225 A CB 1.087 20.141 19.000 0.089 0.000 1.229 225 A HN 0.836 nan 8.150 nan 0.000 0.431 226 H N 1.663 120.765 119.070 0.054 0.000 2.511 226 H HA 0.530 5.090 4.556 0.006 0.000 0.328 226 H C -1.152 174.219 175.328 0.072 0.000 1.044 226 H CA -0.488 55.600 56.048 0.067 0.000 1.212 226 H CB 1.732 31.509 29.762 0.026 0.000 1.428 226 H HN 0.375 nan 8.280 nan 0.000 0.483 227 V N 2.340 122.381 119.914 0.212 0.000 2.482 227 V HA 0.414 4.538 4.120 0.006 0.000 0.295 227 V C 0.944 177.168 176.094 0.218 0.000 1.026 227 V CA -0.229 62.177 62.300 0.177 0.000 0.856 227 V CB 1.091 32.998 31.823 0.141 0.000 1.001 227 V HN 1.172 nan 8.190 nan 0.000 0.424 228 G N 4.383 113.269 108.800 0.144 0.000 2.651 228 G HA2 -0.263 3.700 3.960 0.006 0.000 0.315 228 G HA3 -0.263 3.700 3.960 0.006 0.000 0.315 228 G C 0.135 175.058 174.900 0.039 0.000 1.258 228 G CA 0.767 45.928 45.100 0.101 0.000 1.002 228 G HN 0.720 nan 8.290 nan 0.000 0.551 229 D N 0.982 121.321 120.400 -0.101 0.000 2.587 229 D HA 0.437 5.080 4.640 0.006 0.000 0.233 229 D C -0.198 175.852 176.300 -0.416 0.000 1.213 229 D CA 0.276 54.127 54.000 -0.248 0.000 0.827 229 D CB -0.105 40.502 40.800 -0.322 0.000 1.006 229 D HN 0.142 nan 8.370 nan 0.000 0.490 230 F N 0.443 120.407 119.950 0.023 0.000 2.508 230 F HA 0.507 5.039 4.527 0.009 0.000 0.325 230 F C 0.356 176.173 175.800 0.028 0.000 1.090 230 F CA -0.907 57.106 58.000 0.020 0.000 0.945 230 F CB 1.999 41.007 39.000 0.014 0.000 1.156 230 F HN -0.275 nan 8.300 nan 0.000 0.463 231 I N 3.621 124.311 120.570 0.199 0.000 2.468 231 I HA 0.255 4.429 4.170 0.006 0.000 0.285 231 I C -1.406 174.774 176.117 0.105 0.000 1.039 231 I CA -0.658 60.666 61.300 0.041 0.000 1.074 231 I CB 1.885 39.851 38.000 -0.057 0.000 1.228 231 I HN 0.396 nan 8.210 nan 0.000 0.436 232 F N 5.867 125.767 119.950 -0.083 0.000 2.436 232 F HA 0.671 5.203 4.527 0.009 0.000 0.340 232 F C -0.424 175.324 175.800 -0.087 0.000 1.113 232 F CA -0.157 57.804 58.000 -0.064 0.000 1.022 232 F CB 1.648 40.606 39.000 -0.069 0.000 1.128 232 F HN 0.295 nan 8.300 nan 0.000 0.466 233 T N 4.082 118.061 114.554 -0.958 0.000 2.916 233 T HA 0.538 4.892 4.350 0.006 0.000 0.298 233 T C -1.225 172.860 174.700 -1.026 0.000 1.031 233 T CA -0.793 60.842 62.100 -0.776 0.000 0.993 233 T CB 1.575 70.272 68.868 -0.284 0.000 1.045 233 T HN 0.610 nan 8.240 nan 0.000 0.454 234 S N 1.560 116.776 115.700 -0.807 0.000 2.569 234 S HA 0.574 5.048 4.470 0.006 0.000 0.280 234 S C -0.887 173.465 174.600 -0.413 0.000 1.111 234 S CA -0.922 56.955 58.200 -0.539 0.000 0.887 234 S CB 1.054 64.041 63.200 -0.356 0.000 1.095 234 S HN 0.566 nan 8.310 nan 0.000 0.476 235 K N 2.047 122.276 120.400 -0.285 0.000 2.168 235 K HA 0.438 4.761 4.320 0.006 0.000 0.258 235 K C -0.410 176.084 176.600 -0.177 0.000 1.010 235 K CA -0.340 55.800 56.287 -0.245 0.000 0.929 235 K CB 0.433 32.842 32.500 -0.152 0.000 0.998 235 K HN 0.505 nan 8.250 nan 0.000 0.479 236 L N 0.829 121.963 121.223 -0.147 0.000 2.400 236 L HA 0.401 4.745 4.340 0.006 0.000 0.264 236 L C -0.278 176.591 176.870 -0.002 0.000 1.061 236 L CA -1.238 53.556 54.840 -0.077 0.000 0.799 236 L CB 1.395 43.409 42.059 -0.076 0.000 1.240 236 L HN 0.240 nan 8.230 nan 0.000 0.461 237 V N -0.004 119.938 119.914 0.047 0.000 2.472 237 V HA 0.211 4.335 4.120 0.006 0.000 0.290 237 V C -0.103 176.079 176.094 0.148 0.000 1.037 237 V CA -0.670 61.709 62.300 0.132 0.000 0.908 237 V CB 1.481 33.392 31.823 0.146 0.000 0.985 237 V HN 0.610 nan 8.190 nan 0.000 0.454 238 D N 2.003 122.559 120.400 0.260 0.000 2.358 238 D HA 0.591 5.235 4.640 0.006 0.000 0.244 238 D C 0.333 176.746 176.300 0.189 0.000 1.163 238 D CA 1.319 55.461 54.000 0.236 0.000 0.945 238 D CB 1.836 42.796 40.800 0.266 0.000 1.152 238 D HN 0.959 nan 8.370 nan 0.000 0.451 239 G N 0.609 109.443 108.800 0.057 0.000 2.406 239 G HA2 0.040 4.004 3.960 0.006 0.000 0.680 239 G HA3 0.040 4.004 3.960 0.006 0.000 0.680 239 G C -1.105 173.651 174.900 -0.240 0.000 1.338 239 G CA -0.936 44.069 45.100 -0.158 0.000 0.941 239 G HN 0.497 nan 8.290 nan 0.000 0.633 240 R N 0.181 120.409 120.500 -0.452 0.000 2.215 240 R HA 0.672 5.016 4.340 0.006 0.000 0.337 240 R C -0.439 175.595 176.300 -0.443 0.000 1.010 240 R CA -0.963 54.938 56.100 -0.331 0.000 0.871 240 R CB -0.088 30.045 30.300 -0.279 0.000 1.134 240 R HN 0.510 nan 8.270 nan 0.000 0.477 241 F N 6.349 126.131 119.950 -0.279 0.000 2.418 241 F HA 0.398 4.928 4.527 0.005 0.000 0.341 241 F C -1.384 174.358 175.800 -0.096 0.000 1.120 241 F CA -1.719 56.201 58.000 -0.133 0.000 1.232 241 F CB 0.600 39.578 39.000 -0.036 0.000 1.175 241 F HN 0.574 nan 8.300 nan 0.000 0.569 242 P HA -0.004 nan 4.420 nan 0.000 0.269 242 P C -1.238 176.092 177.300 0.049 0.000 1.215 242 P CA -0.215 62.784 63.100 -0.169 0.000 0.780 242 P CB 0.610 32.159 31.700 -0.251 0.000 0.898 243 D N 1.216 121.619 120.400 0.005 0.000 2.339 243 D HA 0.006 4.649 4.640 0.006 0.000 0.241 243 D C 1.132 177.415 176.300 -0.028 0.000 1.183 243 D CA -0.497 53.500 54.000 -0.006 0.000 0.859 243 D CB 0.095 40.846 40.800 -0.082 0.000 1.067 243 D HN 0.357 nan 8.370 nan 0.000 0.484 244 Y N 3.953 124.268 120.300 0.025 0.000 2.315 244 Y HA -0.122 4.432 4.550 0.007 0.000 0.288 244 Y C 1.710 177.600 175.900 -0.017 0.000 1.154 244 Y CA 1.008 59.107 58.100 -0.001 0.000 1.229 244 Y CB -0.317 38.136 38.460 -0.012 0.000 0.980 244 Y HN 0.270 nan 8.280 nan 0.000 0.540 245 R N 0.652 120.653 120.500 -0.832 0.000 2.152 245 R HA -0.054 4.290 4.340 0.006 0.000 0.232 245 R C 1.977 178.139 176.300 -0.231 0.000 1.117 245 R CA 1.634 57.374 56.100 -0.601 0.000 0.981 245 R CB -0.291 29.655 30.300 -0.590 0.000 0.870 245 R HN 0.448 nan 8.270 nan 0.000 0.451 246 R N -0.077 120.323 120.500 -0.167 0.000 2.300 246 R HA 0.080 4.424 4.340 0.006 0.000 0.199 246 R C 1.583 177.857 176.300 -0.044 0.000 0.920 246 R CA 0.265 56.312 56.100 -0.088 0.000 1.046 246 R CB 0.442 30.694 30.300 -0.079 0.000 0.984 246 R HN 0.052 nan 8.270 nan 0.000 0.493 247 V N 1.186 121.085 119.914 -0.025 0.000 2.825 247 V HA 0.039 4.163 4.120 0.006 0.000 0.246 247 V C 1.094 177.209 176.094 0.034 0.000 1.068 247 V CA 0.435 62.742 62.300 0.012 0.000 1.088 247 V CB -0.015 31.827 31.823 0.033 0.000 0.733 247 V HN 0.168 nan 8.190 nan 0.000 0.468 248 L N 2.187 123.436 121.223 0.043 0.000 2.499 248 L HA 0.146 4.489 4.340 0.006 0.000 0.273 248 L C -2.082 174.812 176.870 0.041 0.000 1.195 248 L CA -1.305 53.569 54.840 0.057 0.000 0.882 248 L CB -0.337 41.764 42.059 0.070 0.000 1.133 248 L HN 0.111 nan 8.230 nan 0.000 0.483 249 P HA 0.026 nan 4.420 nan 0.000 0.265 249 P C 0.045 177.372 177.300 0.046 0.000 1.193 249 P CA -0.015 63.117 63.100 0.053 0.000 0.765 249 P CB 0.611 32.355 31.700 0.073 0.000 0.823 250 K N 2.011 122.432 120.400 0.035 0.000 2.002 250 K HA -0.127 4.196 4.320 0.006 0.000 0.209 250 K C 0.056 176.679 176.600 0.039 0.000 1.048 250 K CA 1.583 57.886 56.287 0.027 0.000 0.930 250 K CB -0.266 32.245 32.500 0.018 0.000 0.714 250 K HN 0.516 nan 8.250 nan 0.000 0.438 251 N N 0.738 119.466 118.700 0.046 0.000 2.752 251 N HA 0.111 4.855 4.740 0.006 0.000 0.260 251 N C -2.728 172.826 175.510 0.073 0.000 1.562 251 N CA -0.837 52.245 53.050 0.053 0.000 0.788 251 N CB 1.545 40.052 38.487 0.032 0.000 1.192 251 N HN 0.034 nan 8.380 nan 0.000 0.503 252 P HA 0.056 nan 4.420 nan 0.000 0.225 252 P C -0.050 177.378 177.300 0.213 0.000 1.813 252 P CA -0.141 63.052 63.100 0.155 0.000 1.013 252 P CB 0.265 32.060 31.700 0.159 0.000 1.961 253 D N 1.378 121.827 120.400 0.082 0.000 2.182 253 D HA -0.187 4.457 4.640 0.006 0.000 0.201 253 D C 0.034 176.228 176.300 -0.176 0.000 0.986 253 D CA 1.089 55.045 54.000 -0.072 0.000 0.847 253 D CB -0.212 40.558 40.800 -0.051 0.000 0.942 253 D HN 0.298 nan 8.370 nan 0.000 0.467 254 K N 1.081 121.521 120.400 0.066 0.000 2.292 254 K HA 0.155 4.479 4.320 0.006 0.000 0.290 254 K C -0.719 176.129 176.600 0.414 0.000 1.083 254 K CA -0.361 56.048 56.287 0.204 0.000 0.918 254 K CB 0.525 33.209 32.500 0.306 0.000 1.089 254 K HN 0.178 nan 8.250 nan 0.000 0.473 255 H N 2.485 121.685 119.070 0.218 0.000 2.504 255 H HA 0.285 4.845 4.556 0.006 0.000 0.322 255 H C -0.669 174.831 175.328 0.285 0.000 1.055 255 H CA -0.833 55.325 56.048 0.184 0.000 1.231 255 H CB 0.915 30.737 29.762 0.099 0.000 1.417 255 H HN 0.434 nan 8.280 nan 0.000 0.472 256 L N 2.355 123.773 121.223 0.324 0.000 2.341 256 L HA 0.447 4.790 4.340 0.006 0.000 0.278 256 L C -0.329 176.616 176.870 0.125 0.000 1.005 256 L CA -0.637 54.352 54.840 0.249 0.000 0.818 256 L CB 1.746 43.843 42.059 0.064 0.000 1.259 256 L HN 0.598 nan 8.230 nan 0.000 0.418 257 E N 4.109 124.378 120.200 0.115 0.000 2.199 257 E HA 0.769 5.123 4.350 0.006 0.000 0.269 257 E C -1.598 175.032 176.600 0.050 0.000 0.899 257 E CA -0.701 55.737 56.400 0.063 0.000 0.772 257 E CB 1.937 31.672 29.700 0.059 0.000 1.155 257 E HN 0.773 nan 8.360 nan 0.000 0.408 258 A N 2.805 125.642 122.820 0.027 0.000 2.539 258 A HA 0.696 5.019 4.320 0.006 0.000 0.296 258 A C -0.182 177.409 177.584 0.011 0.000 1.073 258 A CA -0.319 51.732 52.037 0.023 0.000 0.700 258 A CB 1.541 20.554 19.000 0.022 0.000 1.296 258 A HN 0.669 nan 8.150 nan 0.000 0.405 259 G N -0.295 108.512 108.800 0.012 0.000 2.313 259 G HA2 0.313 4.277 3.960 0.006 0.000 0.250 259 G HA3 0.313 4.277 3.960 0.006 0.000 0.250 259 G C 1.059 175.956 174.900 -0.005 0.000 1.281 259 G CA 0.457 45.559 45.100 0.004 0.000 0.917 259 G HN 1.239 nan 8.290 nan 0.000 0.501 260 C N 1.997 121.286 119.300 -0.018 0.000 2.436 260 C HA -0.123 4.340 4.460 0.006 0.000 0.277 260 C C 2.450 177.420 174.990 -0.033 0.000 1.241 260 C CA 1.823 60.819 59.018 -0.036 0.000 1.721 260 C CB -0.778 26.933 27.740 -0.049 0.000 2.043 260 C HN 0.972 nan 8.230 nan 0.000 0.472 261 D N -0.348 120.038 120.400 -0.024 0.000 2.097 261 D HA -0.129 4.515 4.640 0.006 0.000 0.195 261 D C 2.135 178.433 176.300 -0.003 0.000 0.989 261 D CA 1.459 55.447 54.000 -0.019 0.000 0.827 261 D CB -0.286 40.504 40.800 -0.015 0.000 0.966 261 D HN 0.563 nan 8.370 nan 0.000 0.456 262 L N -0.186 121.039 121.223 0.004 0.000 2.046 262 L HA -0.116 4.228 4.340 0.006 0.000 0.208 262 L C 2.433 179.324 176.870 0.034 0.000 1.077 262 L CA 0.492 55.341 54.840 0.015 0.000 0.747 262 L CB -0.450 41.617 42.059 0.013 0.000 0.896 262 L HN 0.261 nan 8.230 nan 0.000 0.432 263 L N 0.224 121.472 121.223 0.041 0.000 2.056 263 L HA -0.213 4.130 4.340 0.006 0.000 0.207 263 L C 2.550 179.509 176.870 0.148 0.000 1.078 263 L CA 1.783 56.682 54.840 0.099 0.000 0.749 263 L CB -0.608 41.493 42.059 0.070 0.000 0.901 263 L HN 0.128 nan 8.230 nan 0.000 0.433 264 K N -1.234 119.194 120.400 0.047 0.000 2.026 264 K HA -0.207 4.116 4.320 0.006 0.000 0.208 264 K C 2.001 178.643 176.600 0.071 0.000 1.048 264 K CA 1.574 57.873 56.287 0.021 0.000 0.929 264 K CB -0.030 32.441 32.500 -0.048 0.000 0.713 264 K HN 0.367 nan 8.250 nan 0.000 0.439 265 Q N -0.107 119.721 119.800 0.045 0.000 2.172 265 Q HA -0.038 4.306 4.340 0.006 0.000 0.200 265 Q C 2.000 178.029 176.000 0.049 0.000 0.964 265 Q CA 1.328 57.153 55.803 0.037 0.000 0.855 265 Q CB -0.257 28.491 28.738 0.015 0.000 0.918 265 Q HN 0.418 nan 8.270 nan 0.000 0.444 266 A N -0.103 122.752 122.820 0.059 0.000 1.898 266 A HA -0.116 4.208 4.320 0.006 0.000 0.216 266 A C 1.944 179.532 177.584 0.007 0.000 1.181 266 A CA 0.867 52.915 52.037 0.018 0.000 0.620 266 A CB -0.748 18.253 19.000 0.001 0.000 0.819 266 A HN 0.258 nan 8.150 nan 0.000 0.442 267 F N 0.235 120.164 119.950 -0.036 0.000 2.102 267 F HA -0.110 4.421 4.527 0.005 0.000 0.298 267 F C 2.787 178.566 175.800 -0.036 0.000 1.105 267 F CA 1.304 59.281 58.000 -0.038 0.000 1.239 267 F CB -0.284 38.684 39.000 -0.053 0.000 0.991 267 F HN 0.264 nan 8.300 nan 0.000 0.474 268 A N -0.066 122.854 122.820 0.167 0.000 1.902 268 A HA -0.190 4.134 4.320 0.006 0.000 0.217 268 A C 2.284 179.890 177.584 0.037 0.000 1.181 268 A CA 1.647 53.732 52.037 0.080 0.000 0.623 268 A CB -0.585 18.442 19.000 0.044 0.000 0.818 268 A HN 0.317 nan 8.150 nan 0.000 0.443 269 R N -0.827 119.685 120.500 0.020 0.000 2.062 269 R HA 0.008 4.352 4.340 0.006 0.000 0.229 269 R C 2.539 178.828 176.300 -0.018 0.000 1.128 269 R CA 1.069 57.167 56.100 -0.002 0.000 0.960 269 R CB -0.441 29.854 30.300 -0.009 0.000 0.855 269 R HN 0.497 nan 8.270 nan 0.000 0.432 270 A N 1.403 124.198 122.820 -0.042 0.000 1.940 270 A HA -0.136 4.188 4.320 0.006 0.000 0.219 270 A C 2.343 179.898 177.584 -0.047 0.000 1.176 270 A CA 1.707 53.702 52.037 -0.070 0.000 0.631 270 A CB -0.612 18.300 19.000 -0.146 0.000 0.814 270 A HN 0.400 nan 8.150 nan 0.000 0.446 271 A N -0.089 122.720 122.820 -0.018 0.000 2.076 271 A HA -0.104 4.220 4.320 0.006 0.000 0.220 271 A C 1.983 179.565 177.584 -0.003 0.000 1.160 271 A CA 1.444 53.482 52.037 0.002 0.000 0.653 271 A CB -0.709 18.316 19.000 0.041 0.000 0.801 271 A HN 0.550 nan 8.150 nan 0.000 0.455 272 I N -0.772 119.795 120.570 -0.006 0.000 2.335 272 I HA -0.209 3.964 4.170 0.006 0.000 0.251 272 I C 1.247 177.358 176.117 -0.009 0.000 1.129 272 I CA 1.080 62.377 61.300 -0.005 0.000 1.402 272 I CB -0.139 37.857 38.000 -0.007 0.000 1.069 272 I HN 0.243 nan 8.210 nan 0.000 0.424 273 L N 0.338 121.552 121.223 -0.016 0.000 2.872 273 L HA 0.198 4.541 4.340 0.006 0.000 0.245 273 L C 0.925 177.783 176.870 -0.020 0.000 1.211 273 L CA -0.367 54.463 54.840 -0.017 0.000 1.013 273 L CB -0.354 41.692 42.059 -0.021 0.000 1.326 273 L HN 0.200 nan 8.230 nan 0.000 0.525 274 S N -1.732 113.957 115.700 -0.019 0.000 2.713 274 S HA 0.219 4.692 4.470 0.006 0.000 0.277 274 S C 0.242 174.837 174.600 -0.009 0.000 1.168 274 S CA -0.715 57.471 58.200 -0.024 0.000 0.994 274 S CB 1.224 64.405 63.200 -0.032 0.000 1.054 274 S HN 0.222 nan 8.310 nan 0.000 0.555 275 N N 1.231 119.929 118.700 -0.005 0.000 2.452 275 N HA -0.008 4.736 4.740 0.006 0.000 0.266 275 N C 0.926 176.458 175.510 0.038 0.000 1.209 275 N CA 0.051 53.114 53.050 0.022 0.000 0.929 275 N CB 0.473 38.988 38.487 0.046 0.000 1.063 275 N HN 0.598 nan 8.380 nan 0.000 0.472 276 E N 3.338 123.556 120.200 0.030 0.000 2.171 276 E HA -0.194 4.159 4.350 0.006 0.000 0.197 276 E C 0.840 177.467 176.600 0.046 0.000 0.997 276 E CA 1.211 57.629 56.400 0.029 0.000 0.810 276 E CB 0.194 29.904 29.700 0.017 0.000 0.738 276 E HN 0.603 nan 8.360 nan 0.000 0.467 277 K N -0.502 119.934 120.400 0.061 0.000 2.305 277 K HA 0.025 4.349 4.320 0.006 0.000 0.199 277 K C 0.400 177.089 176.600 0.149 0.000 1.047 277 K CA 0.153 56.476 56.287 0.061 0.000 0.976 277 K CB 0.323 32.841 32.500 0.030 0.000 0.765 277 K HN 0.018 nan 8.250 nan 0.000 0.474 278 F N 1.673 121.598 119.950 -0.042 0.000 3.358 278 F HA 0.264 4.793 4.527 0.004 0.000 0.396 278 F C -0.965 174.801 175.800 -0.057 0.000 1.225 278 F CA -1.223 56.742 58.000 -0.059 0.000 1.280 278 F CB 0.343 39.311 39.000 -0.053 0.000 2.012 278 F HN -0.288 nan 8.300 nan 0.000 0.685 279 R N 2.218 122.736 120.500 0.031 0.000 2.296 279 R HA 0.613 4.956 4.340 0.006 0.000 0.323 279 R C 0.397 176.598 176.300 -0.165 0.000 1.067 279 R CA -0.088 55.974 56.100 -0.064 0.000 0.946 279 R CB 0.725 31.016 30.300 -0.016 0.000 0.991 279 R HN 0.680 nan 8.270 nan 0.000 0.448 280 G N 1.176 109.879 108.800 -0.162 0.000 2.660 280 G HA2 0.555 4.519 3.960 0.006 0.000 0.294 280 G HA3 0.555 4.519 3.960 0.006 0.000 0.294 280 G C -1.005 173.852 174.900 -0.073 0.000 1.369 280 G CA -0.569 44.446 45.100 -0.142 0.000 0.912 280 G HN 0.399 nan 8.290 nan 0.000 0.479 281 V N -1.611 118.289 119.914 -0.023 0.000 2.962 281 V HA 0.873 4.997 4.120 0.006 0.000 0.313 281 V C -0.408 175.661 176.094 -0.042 0.000 1.099 281 V CA -1.474 60.779 62.300 -0.078 0.000 0.971 281 V CB 1.904 33.589 31.823 -0.229 0.000 1.028 281 V HN 0.900 nan 8.190 nan 0.000 0.430 282 R N 1.813 122.276 120.500 -0.061 0.000 2.407 282 R HA 0.770 5.113 4.340 0.006 0.000 0.303 282 R C -1.574 174.720 176.300 -0.011 0.000 0.981 282 R CA -0.549 55.540 56.100 -0.019 0.000 0.905 282 R CB 1.434 31.727 30.300 -0.012 0.000 1.099 282 R HN 0.756 nan 8.270 nan 0.000 0.459 283 L N 4.751 126.002 121.223 0.046 0.000 2.313 283 L HA 0.368 4.711 4.340 0.006 0.000 0.283 283 L C -1.213 175.684 176.870 0.045 0.000 1.013 283 L CA -0.443 54.423 54.840 0.043 0.000 0.816 283 L CB 1.357 43.478 42.059 0.105 0.000 1.236 283 L HN 0.588 nan 8.230 nan 0.000 0.419 284 Y N 3.650 123.930 120.300 -0.033 0.000 2.334 284 Y HA 0.626 5.179 4.550 0.006 0.000 0.336 284 Y C -0.589 175.283 175.900 -0.046 0.000 0.960 284 Y CA -0.754 57.329 58.100 -0.029 0.000 1.164 284 Y CB 1.302 39.747 38.460 -0.025 0.000 1.155 284 Y HN 0.309 nan 8.280 nan 0.000 0.478 285 V N 6.383 126.046 119.914 -0.419 0.000 2.407 285 V HA 0.589 4.712 4.120 0.006 0.000 0.278 285 V C -0.256 175.728 176.094 -0.183 0.000 1.037 285 V CA -0.165 61.950 62.300 -0.310 0.000 0.900 285 V CB 0.964 32.467 31.823 -0.534 0.000 0.983 285 V HN 0.860 nan 8.190 nan 0.000 0.459 286 S N 2.440 118.183 115.700 0.072 0.000 2.720 286 S HA 0.608 5.082 4.470 0.006 0.000 0.287 286 S C -0.618 174.170 174.600 0.313 0.000 1.168 286 S CA -0.965 57.380 58.200 0.241 0.000 0.832 286 S CB 1.489 64.871 63.200 0.302 0.000 1.166 286 S HN 0.598 nan 8.310 nan 0.000 0.493 287 E N 1.103 121.451 120.200 0.246 0.000 2.606 287 E HA 0.099 4.452 4.350 0.006 0.000 0.248 287 E C -0.052 176.645 176.600 0.162 0.000 1.005 287 E CA 1.056 57.566 56.400 0.184 0.000 0.946 287 E CB -1.085 28.670 29.700 0.092 0.000 0.928 287 E HN 0.667 nan 8.360 nan 0.000 0.494 288 N N 2.674 121.485 118.700 0.185 0.000 2.678 288 N HA -0.314 4.429 4.740 0.006 0.000 0.249 288 N C -0.638 174.941 175.510 0.115 0.000 1.119 288 N CA 0.799 53.932 53.050 0.139 0.000 0.718 288 N CB -0.454 38.084 38.487 0.085 0.000 1.060 288 N HN 0.603 nan 8.380 nan 0.000 0.552 289 Q N 0.348 120.225 119.800 0.129 0.000 2.340 289 Q HA 0.634 4.977 4.340 0.006 0.000 0.276 289 Q C -2.109 173.932 176.000 0.067 0.000 1.048 289 Q CA -0.843 55.013 55.803 0.088 0.000 0.832 289 Q CB 1.700 30.491 28.738 0.088 0.000 1.373 289 Q HN 0.181 nan 8.270 nan 0.000 0.409 290 L N 2.807 124.055 121.223 0.042 0.000 2.385 290 L HA 0.596 4.939 4.340 0.006 0.000 0.273 290 L C -1.626 175.259 176.870 0.026 0.000 0.990 290 L CA -0.163 54.689 54.840 0.020 0.000 0.821 290 L CB 1.815 43.872 42.059 -0.004 0.000 1.279 290 L HN 0.596 nan 8.230 nan 0.000 0.412 291 K N 5.451 125.881 120.400 0.049 0.000 2.244 291 K HA 0.669 4.993 4.320 0.006 0.000 0.260 291 K C -1.516 175.075 176.600 -0.015 0.000 0.951 291 K CA -0.507 55.795 56.287 0.025 0.000 0.826 291 K CB 1.141 33.674 32.500 0.054 0.000 1.108 291 K HN 0.704 nan 8.250 nan 0.000 0.433 292 I N 3.809 124.332 120.570 -0.078 0.000 2.406 292 I HA 0.252 4.426 4.170 0.006 0.000 0.290 292 I C -0.321 175.718 176.117 -0.130 0.000 0.999 292 I CA -0.673 60.531 61.300 -0.160 0.000 1.124 292 I CB 2.091 39.908 38.000 -0.305 0.000 1.289 292 I HN 0.715 nan 8.210 nan 0.000 0.441 293 T N 2.635 117.123 114.554 -0.111 0.000 2.893 293 T HA 0.911 5.264 4.350 0.006 0.000 0.291 293 T C -0.707 173.940 174.700 -0.088 0.000 1.028 293 T CA -0.817 61.233 62.100 -0.083 0.000 0.995 293 T CB 2.311 71.149 68.868 -0.050 0.000 1.051 293 T HN 0.681 nan 8.240 nan 0.000 0.470 294 A N 2.362 125.139 122.820 -0.072 0.000 2.475 294 A HA 0.866 5.189 4.320 0.006 0.000 0.301 294 A C -0.935 176.623 177.584 -0.044 0.000 1.059 294 A CA -0.974 51.026 52.037 -0.062 0.000 0.710 294 A CB 1.400 20.361 19.000 -0.064 0.000 1.288 294 A HN 0.888 nan 8.150 nan 0.000 0.408 295 N N 0.509 119.186 118.700 -0.038 0.000 2.494 295 N HA 0.496 5.240 4.740 0.006 0.000 0.270 295 N C -1.607 173.890 175.510 -0.021 0.000 1.285 295 N CA -0.556 52.477 53.050 -0.027 0.000 0.812 295 N CB 2.441 40.913 38.487 -0.025 0.000 1.557 295 N HN 0.872 nan 8.380 nan 0.000 0.487 296 N N -0.981 117.711 118.700 -0.014 0.000 2.697 296 N HA 0.522 5.266 4.740 0.006 0.000 0.272 296 N C -2.674 172.835 175.510 -0.003 0.000 1.381 296 N CA -1.407 51.639 53.050 -0.006 0.000 0.797 296 N CB 0.470 38.955 38.487 -0.005 0.000 1.523 296 N HN 0.060 nan 8.380 nan 0.000 0.518 297 P HA -0.019 nan 4.420 nan 0.000 0.222 297 P C 0.052 177.352 177.300 -0.000 0.000 1.147 297 P CA 1.177 64.279 63.100 0.002 0.000 0.790 297 P CB 0.217 31.921 31.700 0.006 0.000 0.780 298 E N -0.689 119.510 120.200 -0.002 0.000 2.502 298 E HA -0.033 4.320 4.350 0.006 0.000 0.194 298 E C 0.529 177.126 176.600 -0.005 0.000 1.062 298 E CA 0.164 56.562 56.400 -0.003 0.000 0.867 298 E CB -0.534 29.164 29.700 -0.003 0.000 0.888 298 E HN 0.242 nan 8.360 nan 0.000 0.510 299 Q N -1.030 118.766 119.800 -0.007 0.000 2.424 299 Q HA -0.227 4.117 4.340 0.006 0.000 0.234 299 Q C -0.603 175.390 176.000 -0.011 0.000 0.748 299 Q CA 0.785 56.582 55.803 -0.009 0.000 1.286 299 Q CB -1.906 26.827 28.738 -0.008 0.000 1.494 299 Q HN 0.407 nan 8.270 nan 0.000 0.683 300 E N 0.996 121.190 120.200 -0.011 0.000 2.374 300 E HA 0.390 4.744 4.350 0.006 0.000 0.260 300 E C -0.050 176.539 176.600 -0.017 0.000 1.101 300 E CA -0.026 56.366 56.400 -0.013 0.000 0.907 300 E CB 0.848 30.541 29.700 -0.012 0.000 1.014 300 E HN 0.198 nan 8.360 nan 0.000 0.427 301 E N 0.030 120.218 120.200 -0.020 0.000 2.343 301 E HA 0.566 4.920 4.350 0.006 0.000 0.278 301 E C -2.015 174.568 176.600 -0.029 0.000 0.910 301 E CA -0.741 55.643 56.400 -0.026 0.000 0.757 301 E CB 1.630 31.314 29.700 -0.026 0.000 1.218 301 E HN 0.492 nan 8.360 nan 0.000 0.435 302 A N 3.270 126.068 122.820 -0.036 0.000 2.365 302 A HA 0.656 4.979 4.320 0.006 0.000 0.318 302 A C -1.119 176.436 177.584 -0.050 0.000 1.091 302 A CA -0.556 51.457 52.037 -0.041 0.000 0.763 302 A CB 1.693 20.667 19.000 -0.044 0.000 1.248 302 A HN 0.623 nan 8.150 nan 0.000 0.442 303 E N 1.386 121.558 120.200 -0.047 0.000 2.275 303 E HA 0.453 4.807 4.350 0.006 0.000 0.270 303 E C -1.476 175.095 176.600 -0.050 0.000 0.882 303 E CA -0.451 55.919 56.400 -0.051 0.000 0.758 303 E CB 1.407 31.082 29.700 -0.043 0.000 1.195 303 E HN 0.597 nan 8.360 nan 0.000 0.419 304 E N 4.153 124.317 120.200 -0.060 0.000 2.234 304 E HA 0.422 4.776 4.350 0.006 0.000 0.266 304 E C -0.655 175.921 176.600 -0.040 0.000 0.877 304 E CA -0.662 55.707 56.400 -0.051 0.000 0.758 304 E CB 2.077 31.736 29.700 -0.069 0.000 1.170 304 E HN 0.512 nan 8.360 nan 0.000 0.415 305 I N 3.486 124.042 120.570 -0.023 0.000 2.404 305 I HA 0.402 4.576 4.170 0.006 0.000 0.293 305 I C -0.357 175.759 176.117 -0.003 0.000 0.992 305 I CA -0.650 60.644 61.300 -0.010 0.000 1.149 305 I CB 1.245 39.242 38.000 -0.005 0.000 1.315 305 I HN 0.205 nan 8.210 nan 0.000 0.446 306 L N 4.789 126.015 121.223 0.006 0.000 2.381 306 L HA 0.492 4.836 4.340 0.006 0.000 0.268 306 L C -1.007 175.878 176.870 0.025 0.000 0.997 306 L CA -0.997 53.851 54.840 0.013 0.000 0.818 306 L CB 2.199 44.267 42.059 0.014 0.000 1.310 306 L HN 0.441 nan 8.230 nan 0.000 0.416 307 D N 1.954 122.369 120.400 0.026 0.000 2.304 307 D HA 0.482 5.126 4.640 0.006 0.000 0.250 307 D C -0.186 176.139 176.300 0.041 0.000 1.107 307 D CA 0.132 54.153 54.000 0.036 0.000 0.885 307 D CB 2.076 42.894 40.800 0.030 0.000 1.192 307 D HN 0.295 nan 8.370 nan 0.000 0.436 308 V N -0.808 119.141 119.914 0.058 0.000 3.165 308 V HA 0.670 4.794 4.120 0.006 0.000 0.309 308 V C -0.333 175.817 176.094 0.092 0.000 1.267 308 V CA -0.849 61.491 62.300 0.067 0.000 1.067 308 V CB 1.937 33.799 31.823 0.065 0.000 1.082 308 V HN 0.371 nan 8.190 nan 0.000 0.451 309 T N 2.390 117.008 114.554 0.107 0.000 2.770 309 T HA 0.694 5.047 4.350 0.006 0.000 0.297 309 T C -1.421 173.403 174.700 0.207 0.000 0.997 309 T CA 0.103 62.274 62.100 0.119 0.000 0.949 309 T CB 0.047 68.966 68.868 0.085 0.000 0.941 309 T HN 0.934 nan 8.240 nan 0.000 0.457 310 Y N 2.127 122.449 120.300 0.036 0.000 2.436 310 Y HA 0.429 4.983 4.550 0.007 0.000 0.327 310 Y C 0.248 176.165 175.900 0.028 0.000 1.138 310 Y CA -0.997 57.126 58.100 0.038 0.000 1.042 310 Y CB 1.636 40.119 38.460 0.038 0.000 1.302 310 Y HN 0.519 nan 8.280 nan 0.000 0.439 311 S N 1.829 117.109 115.700 -0.701 0.000 2.780 311 S HA 0.451 4.925 4.470 0.006 0.000 0.248 311 S C 0.594 174.807 174.600 -0.645 0.000 1.036 311 S CA 0.077 57.975 58.200 -0.503 0.000 1.061 311 S CB 0.255 63.304 63.200 -0.252 0.000 1.037 311 S HN 0.913 nan 8.310 nan 0.000 0.584 312 G N 1.493 109.515 108.800 -1.296 0.000 2.508 312 G HA2 0.642 4.606 3.960 0.006 0.000 0.278 312 G HA3 0.642 4.606 3.960 0.006 0.000 0.278 312 G C 0.212 175.034 174.900 -0.130 0.000 1.389 312 G CA -0.421 44.338 45.100 -0.570 0.000 1.050 312 G HN 0.672 nan 8.290 nan 0.000 0.522 313 A N -1.006 121.849 122.820 0.059 0.000 2.366 313 A HA 0.441 4.764 4.320 0.006 0.000 0.249 313 A C 0.441 178.140 177.584 0.191 0.000 1.084 313 A CA -0.147 51.953 52.037 0.104 0.000 0.794 313 A CB 0.100 19.139 19.000 0.064 0.000 1.034 313 A HN 0.631 nan 8.150 nan 0.000 0.491 314 E N -0.004 120.264 120.200 0.113 0.000 2.373 314 E HA 0.495 4.849 4.350 0.006 0.000 0.263 314 E C -0.206 176.314 176.600 -0.132 0.000 1.073 314 E CA 0.144 56.547 56.400 0.006 0.000 0.894 314 E CB 0.835 30.580 29.700 0.076 0.000 1.008 314 E HN 0.687 nan 8.360 nan 0.000 0.420 315 M N -0.566 118.800 119.600 -0.390 0.000 2.643 315 M HA 0.445 4.928 4.480 0.006 0.000 0.276 315 M C -1.449 174.533 176.300 -0.529 0.000 1.200 315 M CA -0.918 54.183 55.300 -0.333 0.000 0.863 315 M CB 2.164 34.675 32.600 -0.148 0.000 1.711 315 M HN 0.332 nan 8.290 nan 0.000 0.492 316 E N 1.712 121.741 120.200 -0.285 0.000 2.210 316 E HA 0.826 5.180 4.350 0.006 0.000 0.266 316 E C -2.084 174.466 176.600 -0.083 0.000 0.883 316 E CA -0.817 55.487 56.400 -0.161 0.000 0.761 316 E CB 2.566 32.287 29.700 0.035 0.000 1.156 316 E HN 0.756 nan 8.360 nan 0.000 0.412 317 I N 2.955 123.493 120.570 -0.054 0.000 2.752 317 I HA 0.588 4.761 4.170 0.006 0.000 0.295 317 I C -0.755 175.294 176.117 -0.113 0.000 1.219 317 I CA -0.585 60.657 61.300 -0.097 0.000 1.030 317 I CB 1.836 39.798 38.000 -0.064 0.000 1.259 317 I HN 0.658 nan 8.210 nan 0.000 0.423 318 G N 5.149 113.787 108.800 -0.270 0.000 2.434 318 G HA2 0.734 4.698 3.960 0.006 0.000 0.330 318 G HA3 0.734 4.698 3.960 0.006 0.000 0.330 318 G C -1.672 172.916 174.900 -0.519 0.000 1.155 318 G CA -0.332 44.634 45.100 -0.224 0.000 0.917 318 G HN 0.418 nan 8.290 nan 0.000 0.493 319 F N -0.533 119.433 119.950 0.027 0.000 2.631 319 F HA 0.340 4.870 4.527 0.006 0.000 0.308 319 F C 0.115 175.912 175.800 -0.004 0.000 1.097 319 F CA -1.153 56.886 58.000 0.064 0.000 0.952 319 F CB 2.161 41.273 39.000 0.186 0.000 1.307 319 F HN 0.384 nan 8.300 nan 0.000 0.450 320 N N 1.374 120.135 118.700 0.101 0.000 2.475 320 N HA 0.079 4.823 4.740 0.006 0.000 0.267 320 N C 0.767 176.269 175.510 -0.014 0.000 1.169 320 N CA 0.154 53.097 53.050 -0.178 0.000 0.947 320 N CB 1.564 39.675 38.487 -0.627 0.000 1.061 320 N HN 0.491 nan 8.380 nan 0.000 0.466 321 V N 3.538 123.456 119.914 0.007 0.000 2.287 321 V HA -0.277 3.847 4.120 0.006 0.000 0.248 321 V C 2.486 178.573 176.094 -0.011 0.000 1.053 321 V CA 2.401 64.769 62.300 0.113 0.000 1.027 321 V CB -0.892 31.002 31.823 0.118 0.000 0.646 321 V HN 0.897 nan 8.190 nan 0.000 0.447 322 S N -0.659 115.004 115.700 -0.061 0.000 2.382 322 S HA -0.243 4.231 4.470 0.006 0.000 0.228 322 S C 2.024 176.681 174.600 0.096 0.000 1.027 322 S CA 1.615 59.807 58.200 -0.013 0.000 0.991 322 S CB -0.687 62.515 63.200 0.002 0.000 0.823 322 S HN 0.540 nan 8.310 nan 0.000 0.469 323 Y N 1.860 122.171 120.300 0.017 0.000 2.181 323 Y HA 0.048 4.601 4.550 0.004 0.000 0.288 323 Y C 2.820 178.666 175.900 -0.090 0.000 1.146 323 Y CA -0.071 58.054 58.100 0.042 0.000 1.164 323 Y CB -1.243 37.288 38.460 0.118 0.000 0.982 323 Y HN 0.171 nan 8.280 nan 0.000 0.515 324 V N -0.187 119.688 119.914 -0.064 0.000 2.379 324 V HA -0.239 3.885 4.120 0.006 0.000 0.245 324 V C 2.441 178.255 176.094 -0.467 0.000 1.044 324 V CA 1.227 63.282 62.300 -0.409 0.000 1.036 324 V CB -0.831 30.434 31.823 -0.929 0.000 0.664 324 V HN 0.300 nan 8.190 nan 0.000 0.453 325 L N -0.154 120.837 121.223 -0.386 0.000 2.083 325 L HA -0.197 4.147 4.340 0.006 0.000 0.209 325 L C 2.393 179.063 176.870 -0.333 0.000 1.083 325 L CA 1.520 56.172 54.840 -0.314 0.000 0.752 325 L CB -0.765 41.187 42.059 -0.178 0.000 0.899 325 L HN 0.338 nan 8.230 nan 0.000 0.433 326 D N -0.243 119.963 120.400 -0.323 0.000 2.123 326 D HA -0.163 4.481 4.640 0.006 0.000 0.196 326 D C 2.309 178.036 176.300 -0.955 0.000 0.992 326 D CA 1.166 54.806 54.000 -0.600 0.000 0.833 326 D CB -0.209 40.316 40.800 -0.457 0.000 0.954 326 D HN 0.090 nan 8.370 nan 0.000 0.455 327 V N 0.956 120.473 119.914 -0.661 0.000 2.295 327 V HA -0.196 3.927 4.120 0.006 0.000 0.246 327 V C 2.597 178.324 176.094 -0.611 0.000 1.049 327 V CA 1.097 62.967 62.300 -0.718 0.000 1.024 327 V CB -0.418 31.111 31.823 -0.490 0.000 0.648 327 V HN 0.219 nan 8.190 nan 0.000 0.447 328 L N -0.127 120.824 121.223 -0.452 0.000 2.141 328 L HA -0.164 4.180 4.340 0.006 0.000 0.209 328 L C 2.148 178.846 176.870 -0.287 0.000 1.094 328 L CA 1.724 56.367 54.840 -0.328 0.000 0.763 328 L CB -0.769 41.119 42.059 -0.285 0.000 0.908 328 L HN 0.447 nan 8.230 nan 0.000 0.437 329 N N -0.162 118.337 118.700 -0.335 0.000 2.270 329 N HA -0.078 4.665 4.740 0.006 0.000 0.181 329 N C 1.886 177.238 175.510 -0.263 0.000 1.016 329 N CA 0.833 53.721 53.050 -0.270 0.000 0.870 329 N CB -0.007 38.313 38.487 -0.277 0.000 0.979 329 N HN 0.281 nan 8.380 nan 0.000 0.431 330 A N 0.483 123.077 122.820 -0.377 0.000 2.016 330 A HA 0.068 4.392 4.320 0.006 0.000 0.217 330 A C 1.992 179.504 177.584 -0.120 0.000 1.162 330 A CA 0.591 52.491 52.037 -0.229 0.000 0.662 330 A CB -0.232 18.637 19.000 -0.219 0.000 0.812 330 A HN 0.144 nan 8.150 nan 0.000 0.450 331 L N -0.357 120.755 121.223 -0.185 0.000 2.131 331 L HA -0.074 4.269 4.340 0.006 0.000 0.206 331 L C 1.072 177.907 176.870 -0.059 0.000 1.087 331 L CA 0.997 55.787 54.840 -0.083 0.000 0.767 331 L CB -0.363 41.631 42.059 -0.108 0.000 0.917 331 L HN 0.606 nan 8.230 nan 0.000 0.441 332 K N 0.522 120.869 120.400 -0.088 0.000 3.415 332 K HA -0.243 4.081 4.320 0.006 0.000 0.271 332 K C -0.237 176.340 176.600 -0.038 0.000 0.876 332 K CA 0.632 56.882 56.287 -0.063 0.000 0.670 332 K CB -2.781 29.686 32.500 -0.054 0.000 1.510 332 K HN 0.485 nan 8.250 nan 0.000 0.455 333 C N -2.422 116.856 119.300 -0.037 0.000 2.967 333 C HA 0.517 4.981 4.460 0.006 0.000 0.372 333 C C 1.800 176.777 174.990 -0.021 0.000 1.455 333 C CA -0.496 58.510 59.018 -0.021 0.000 1.638 333 C CB 1.887 29.619 27.740 -0.012 0.000 2.096 333 C HN 0.550 nan 8.230 nan 0.000 0.466 334 E N 1.377 121.569 120.200 -0.013 0.000 2.028 334 E HA 0.031 4.385 4.350 0.006 0.000 0.190 334 E C 0.083 176.676 176.600 -0.010 0.000 0.984 334 E CA 1.450 57.844 56.400 -0.010 0.000 0.800 334 E CB -0.064 29.633 29.700 -0.004 0.000 0.758 334 E HN 0.815 nan 8.360 nan 0.000 0.448 335 N N -1.044 117.651 118.700 -0.008 0.000 2.229 335 N HA 0.443 5.186 4.740 0.006 0.000 0.298 335 N C -1.563 173.940 175.510 -0.011 0.000 1.114 335 N CA -0.581 52.465 53.050 -0.006 0.000 0.776 335 N CB 2.795 41.283 38.487 0.003 0.000 1.501 335 N HN 0.003 nan 8.380 nan 0.000 0.474 336 V N -1.315 118.589 119.914 -0.016 0.000 2.919 336 V HA 0.669 4.793 4.120 0.006 0.000 0.316 336 V C -0.456 175.629 176.094 -0.015 0.000 1.077 336 V CA -0.952 61.335 62.300 -0.022 0.000 0.977 336 V CB 1.932 33.726 31.823 -0.049 0.000 1.039 336 V HN 0.707 nan 8.190 nan 0.000 0.441 337 R N 3.481 123.968 120.500 -0.022 0.000 2.437 337 R HA 0.714 5.057 4.340 0.006 0.000 0.310 337 R C -0.901 175.375 176.300 -0.039 0.000 0.955 337 R CA -0.710 55.373 56.100 -0.029 0.000 0.851 337 R CB 1.803 32.066 30.300 -0.063 0.000 1.161 337 R HN 1.036 nan 8.270 nan 0.000 0.446 338 M N 6.246 125.833 119.600 -0.021 0.000 2.205 338 M HA 0.378 4.862 4.480 0.006 0.000 0.344 338 M C -1.501 174.814 176.300 0.025 0.000 1.085 338 M CA -0.464 54.824 55.300 -0.020 0.000 1.001 338 M CB 1.442 34.013 32.600 -0.048 0.000 1.626 338 M HN 0.613 nan 8.290 nan 0.000 0.442 339 M N 6.831 126.449 119.600 0.031 0.000 2.072 339 M HA 0.452 4.936 4.480 0.006 0.000 0.331 339 M C -1.441 174.950 176.300 0.152 0.000 1.004 339 M CA -0.404 54.963 55.300 0.111 0.000 0.952 339 M CB 1.127 33.727 32.600 0.001 0.000 1.511 339 M HN 0.602 nan 8.290 nan 0.000 0.422 340 L N 1.448 122.785 121.223 0.189 0.000 2.334 340 L HA 0.667 5.011 4.340 0.006 0.000 0.270 340 L C 0.687 177.641 176.870 0.141 0.000 1.018 340 L CA -0.346 54.586 54.840 0.154 0.000 0.811 340 L CB 2.046 44.178 42.059 0.121 0.000 1.271 340 L HN 0.666 nan 8.230 nan 0.000 0.443 341 T N -1.191 113.428 114.554 0.109 0.000 3.238 341 T HA 0.194 4.548 4.350 0.006 0.000 0.242 341 T C -0.702 174.035 174.700 0.061 0.000 0.980 341 T CA 0.297 62.446 62.100 0.082 0.000 1.235 341 T CB 0.398 69.308 68.868 0.070 0.000 1.069 341 T HN 0.853 nan 8.240 nan 0.000 0.407 342 D N -0.486 119.944 120.400 0.049 0.000 2.768 342 D HA 0.271 4.915 4.640 0.006 0.000 0.327 342 D C 0.814 177.119 176.300 0.009 0.000 1.302 342 D CA -0.017 53.998 54.000 0.026 0.000 0.897 342 D CB 0.221 41.032 40.800 0.019 0.000 1.420 342 D HN 0.059 nan 8.370 nan 0.000 0.494 343 S N -1.125 114.567 115.700 -0.013 0.000 2.474 343 S HA -0.073 4.400 4.470 0.006 0.000 0.235 343 S C 1.539 176.108 174.600 -0.053 0.000 0.997 343 S CA 1.048 59.225 58.200 -0.039 0.000 0.949 343 S CB -0.748 62.427 63.200 -0.041 0.000 0.766 343 S HN 1.061 nan 8.310 nan 0.000 0.517 344 V N -1.985 117.912 119.914 -0.028 0.000 3.276 344 V HA 0.518 4.642 4.120 0.006 0.000 0.319 344 V C 0.041 176.128 176.094 -0.012 0.000 1.427 344 V CA -0.522 61.761 62.300 -0.029 0.000 1.102 344 V CB -0.283 31.531 31.823 -0.015 0.000 1.020 344 V HN 0.294 nan 8.190 nan 0.000 0.456 345 S N 0.587 116.289 115.700 0.003 0.000 2.607 345 S HA 0.658 5.132 4.470 0.006 0.000 0.303 345 S C 0.261 174.896 174.600 0.058 0.000 1.086 345 S CA -0.356 57.863 58.200 0.031 0.000 0.995 345 S CB 1.844 65.069 63.200 0.042 0.000 1.084 345 S HN 0.494 nan 8.310 nan 0.000 0.507 346 S N 0.935 116.686 115.700 0.084 0.000 2.589 346 S HA 0.311 4.785 4.470 0.006 0.000 0.265 346 S C -0.061 174.651 174.600 0.187 0.000 1.342 346 S CA -0.533 57.754 58.200 0.145 0.000 1.005 346 S CB 0.778 64.054 63.200 0.126 0.000 0.909 346 S HN 0.550 nan 8.310 nan 0.000 0.555 347 V N 1.406 121.484 119.914 0.274 0.000 2.630 347 V HA 0.490 4.614 4.120 0.006 0.000 0.305 347 V C -0.512 175.668 176.094 0.144 0.000 1.046 347 V CA -0.638 61.795 62.300 0.223 0.000 0.934 347 V CB 1.802 33.779 31.823 0.257 0.000 1.003 347 V HN 0.894 nan 8.190 nan 0.000 0.451 348 Q N 4.650 124.509 119.800 0.098 0.000 2.316 348 Q HA 0.646 4.990 4.340 0.006 0.000 0.264 348 Q C -1.476 174.553 176.000 0.049 0.000 0.987 348 Q CA -0.561 55.287 55.803 0.076 0.000 0.852 348 Q CB 1.695 30.466 28.738 0.056 0.000 1.287 348 Q HN 0.785 nan 8.270 nan 0.000 0.448 349 I N 3.003 123.623 120.570 0.082 0.000 2.509 349 I HA 0.476 4.650 4.170 0.006 0.000 0.293 349 I C -0.525 175.678 176.117 0.144 0.000 1.020 349 I CA -0.608 60.732 61.300 0.066 0.000 1.088 349 I CB 2.081 40.094 38.000 0.023 0.000 1.267 349 I HN 0.681 nan 8.210 nan 0.000 0.430 350 E N 2.611 122.855 120.200 0.075 0.000 2.433 350 E HA 0.212 4.565 4.350 0.006 0.000 0.278 350 E C -1.646 174.980 176.600 0.044 0.000 0.976 350 E CA -0.993 55.460 56.400 0.088 0.000 0.793 350 E CB 2.013 31.726 29.700 0.022 0.000 1.311 350 E HN 0.439 nan 8.360 nan 0.000 0.460 351 D N 0.555 120.985 120.400 0.051 0.000 2.425 351 D HA 0.077 4.721 4.640 0.006 0.000 0.247 351 D C 0.539 176.842 176.300 0.005 0.000 1.147 351 D CA 0.278 54.291 54.000 0.021 0.000 0.879 351 D CB 1.506 42.322 40.800 0.026 0.000 1.179 351 D HN 0.561 nan 8.370 nan 0.000 0.456 352 A N 3.654 126.472 122.820 -0.002 0.000 2.125 352 A HA 0.035 4.358 4.320 0.006 0.000 0.219 352 A C 1.732 179.315 177.584 -0.001 0.000 1.156 352 A CA 1.572 53.606 52.037 -0.005 0.000 0.671 352 A CB -0.143 18.857 19.000 0.001 0.000 0.794 352 A HN 0.596 nan 8.150 nan 0.000 0.459 353 A N -1.614 121.207 122.820 0.002 0.000 2.387 353 A HA 0.544 4.868 4.320 0.006 0.000 0.234 353 A C 0.680 178.265 177.584 0.002 0.000 1.253 353 A CA 0.701 52.739 52.037 0.003 0.000 0.894 353 A CB -0.091 18.911 19.000 0.003 0.000 0.963 353 A HN 0.569 nan 8.150 nan 0.000 0.508 354 S N -1.041 114.660 115.700 0.001 0.000 2.562 354 S HA 0.335 4.809 4.470 0.006 0.000 0.274 354 S C -0.448 174.149 174.600 -0.006 0.000 1.160 354 S CA -0.427 57.772 58.200 -0.001 0.000 0.933 354 S CB 1.217 64.419 63.200 0.003 0.000 1.100 354 S HN 0.322 nan 8.310 nan 0.000 0.468 355 Q N 1.948 121.740 119.800 -0.014 0.000 2.220 355 Q HA 0.081 4.424 4.340 0.006 0.000 0.205 355 Q C 1.606 177.581 176.000 -0.042 0.000 0.865 355 Q CA 0.352 56.141 55.803 -0.024 0.000 0.960 355 Q CB 0.334 29.061 28.738 -0.018 0.000 1.097 355 Q HN 0.862 nan 8.270 nan 0.000 0.493 356 S N -0.150 115.526 115.700 -0.039 0.000 2.399 356 S HA -0.008 4.466 4.470 0.006 0.000 0.231 356 S C 0.954 175.491 174.600 -0.105 0.000 1.022 356 S CA 0.553 58.716 58.200 -0.061 0.000 0.983 356 S CB 0.105 63.280 63.200 -0.041 0.000 0.803 356 S HN 0.271 nan 8.310 nan 0.000 0.480 357 A N 0.413 123.175 122.820 -0.096 0.000 2.401 357 A HA 0.899 5.222 4.320 0.006 0.000 0.310 357 A C -0.462 176.973 177.584 -0.248 0.000 1.075 357 A CA -0.393 51.523 52.037 -0.201 0.000 0.746 357 A CB 1.706 20.647 19.000 -0.099 0.000 1.277 357 A HN 1.036 nan 8.150 nan 0.000 0.425 358 A N 0.701 123.227 122.820 -0.489 0.000 2.449 358 A HA 0.789 5.112 4.320 0.006 0.000 0.302 358 A C -1.747 175.442 177.584 -0.658 0.000 1.048 358 A CA -0.393 51.426 52.037 -0.363 0.000 0.708 358 A CB 0.960 19.854 19.000 -0.177 0.000 1.274 358 A HN 0.851 nan 8.150 nan 0.000 0.410 359 Y N 0.288 120.587 120.300 -0.002 0.000 2.425 359 Y HA 0.574 5.128 4.550 0.007 0.000 0.344 359 Y C -0.184 175.730 175.900 0.024 0.000 0.969 359 Y CA -0.859 57.251 58.100 0.018 0.000 1.052 359 Y CB 2.488 40.982 38.460 0.057 0.000 1.215 359 Y HN 0.424 nan 8.280 nan 0.000 0.451 360 V N 4.149 124.147 119.914 0.141 0.000 2.487 360 V HA 0.623 4.747 4.120 0.006 0.000 0.298 360 V C -0.846 175.331 176.094 0.139 0.000 1.028 360 V CA -0.839 61.533 62.300 0.121 0.000 0.860 360 V CB 1.710 33.581 31.823 0.080 0.000 0.991 360 V HN 0.543 nan 8.190 nan 0.000 0.427 361 V N 5.479 125.507 119.914 0.190 0.000 2.531 361 V HA 0.472 4.595 4.120 0.006 0.000 0.301 361 V C 0.075 176.364 176.094 0.326 0.000 1.034 361 V CA -0.580 61.873 62.300 0.256 0.000 0.865 361 V CB 1.876 33.889 31.823 0.317 0.000 0.995 361 V HN 0.839 nan 8.190 nan 0.000 0.424 362 M N 6.711 126.470 119.600 0.265 0.000 2.226 362 M HA 0.330 4.814 4.480 0.006 0.000 0.324 362 M C -2.197 174.186 176.300 0.137 0.000 1.112 362 M CA -1.226 54.192 55.300 0.196 0.000 1.176 362 M CB 0.779 33.489 32.600 0.183 0.000 1.430 362 M HN 0.385 nan 8.290 nan 0.000 0.462 363 P HA 0.213 nan 4.420 nan 0.000 0.276 363 P C -1.432 175.737 177.300 -0.218 0.000 1.244 363 P CA -0.385 62.469 63.100 -0.411 0.000 0.801 363 P CB 0.926 32.399 31.700 -0.379 0.000 1.006 364 M N 1.963 121.384 119.600 -0.299 0.000 2.311 364 M HA 0.320 4.804 4.480 0.006 0.000 0.325 364 M C -0.175 176.014 176.300 -0.185 0.000 1.061 364 M CA -0.773 54.411 55.300 -0.194 0.000 0.957 364 M CB 1.372 33.830 32.600 -0.238 0.000 1.646 364 M HN 0.138 nan 8.290 nan 0.000 0.434 365 R N 4.778 125.206 120.500 -0.119 0.000 2.340 365 R HA 0.599 4.943 4.340 0.006 0.000 0.300 365 R C -0.998 175.247 176.300 -0.092 0.000 1.069 365 R CA -0.032 56.016 56.100 -0.087 0.000 0.984 365 R CB 0.310 30.588 30.300 -0.037 0.000 1.003 365 R HN 0.774 nan 8.270 nan 0.000 0.459 366 L N 0.000 121.176 121.223 -0.079 0.000 2.949 366 L HA 0.000 4.344 4.340 0.006 0.000 0.249 366 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 366 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502