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 3d1g_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 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 K N 4.893 125.381 120.400 0.146 0.000 2.543 2 K HA 0.787 5.107 4.320 0.000 0.000 0.255 2 K C -2.248 174.504 176.600 0.252 0.000 0.934 2 K CA -0.445 55.895 56.287 0.090 0.000 0.810 2 K CB 2.067 34.594 32.500 0.045 0.000 1.315 2 K HN 0.596 nan 8.250 nan 0.000 0.433 3 F N -1.336 118.661 119.950 0.078 0.000 2.703 3 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 3 F C -1.716 174.135 175.800 0.085 0.000 1.126 3 F CA -0.729 57.327 58.000 0.094 0.000 0.959 3 F CB 1.916 40.953 39.000 0.062 0.000 1.297 3 F HN 0.222 nan 8.300 nan 0.000 0.441 4 T N 2.668 117.397 114.554 0.293 0.000 2.890 4 T HA 0.630 4.980 4.350 0.000 0.000 0.295 4 T C -1.553 173.298 174.700 0.251 0.000 0.993 4 T CA -0.703 61.507 62.100 0.183 0.000 0.979 4 T CB 1.425 70.352 68.868 0.098 0.000 0.967 4 T HN 0.908 nan 8.240 nan 0.000 0.441 5 V N 2.774 122.845 119.914 0.262 0.000 3.007 5 V HA 0.531 4.651 4.120 0.000 0.000 0.311 5 V C -0.878 175.276 176.094 0.101 0.000 1.120 5 V CA -1.028 61.396 62.300 0.208 0.000 0.980 5 V CB 2.182 34.160 31.823 0.259 0.000 1.033 5 V HN 0.910 nan 8.190 nan 0.000 0.429 6 E N 4.029 124.219 120.200 -0.017 0.000 2.376 6 E HA 0.155 4.505 4.350 0.000 0.000 0.266 6 E C 0.892 177.436 176.600 -0.093 0.000 1.009 6 E CA 0.010 56.316 56.400 -0.156 0.000 0.902 6 E CB 0.920 30.331 29.700 -0.481 0.000 0.972 6 E HN 0.622 nan 8.360 nan 0.000 0.439 7 R N 3.017 123.488 120.500 -0.048 0.000 2.134 7 R HA -0.286 4.054 4.340 0.000 0.000 0.248 7 R C 1.130 177.434 176.300 0.007 0.000 1.143 7 R CA 2.112 58.205 56.100 -0.012 0.000 0.957 7 R CB 0.030 30.317 30.300 -0.020 0.000 0.867 7 R HN 0.464 nan 8.270 nan 0.000 0.441 8 E N -0.365 119.819 120.200 -0.027 0.000 2.209 8 E HA -0.167 4.183 4.350 0.000 0.000 0.196 8 E C 1.602 178.295 176.600 0.156 0.000 0.993 8 E CA 1.549 57.973 56.400 0.040 0.000 0.819 8 E CB -0.255 29.456 29.700 0.018 0.000 0.745 8 E HN 0.678 nan 8.360 nan 0.000 0.477 9 H N -1.022 118.070 119.070 0.036 0.000 2.547 9 H HA 0.150 4.706 4.556 0.000 0.000 0.272 9 H C 1.466 176.809 175.328 0.025 0.000 0.989 9 H CA 0.189 56.253 56.048 0.026 0.000 1.214 9 H CB 0.367 30.140 29.762 0.017 0.000 1.389 9 H HN 0.093 nan 8.280 nan 0.000 0.577 10 L N -0.015 121.299 121.223 0.152 0.000 2.470 10 L HA 0.019 4.359 4.340 0.000 0.000 0.219 10 L C 1.794 178.712 176.870 0.080 0.000 1.071 10 L CA 0.110 55.008 54.840 0.097 0.000 0.850 10 L CB 0.179 42.290 42.059 0.086 0.000 1.040 10 L HN 0.250 nan 8.230 nan 0.000 0.475 11 L N 0.269 121.557 121.223 0.108 0.000 1.971 11 L HA -0.274 4.066 4.340 0.000 0.000 0.215 11 L C 2.660 179.596 176.870 0.110 0.000 1.072 11 L CA 1.476 56.407 54.840 0.151 0.000 0.758 11 L CB -0.619 41.530 42.059 0.150 0.000 0.889 11 L HN 0.191 nan 8.230 nan 0.000 0.433 12 K N 0.305 120.779 120.400 0.123 0.000 2.009 12 K HA -0.135 4.185 4.320 0.000 0.000 0.210 12 K C -0.476 176.233 176.600 0.181 0.000 1.049 12 K CA 1.615 57.984 56.287 0.136 0.000 0.929 12 K CB -1.316 31.305 32.500 0.201 0.000 0.714 12 K HN 0.080 nan 8.250 nan 0.000 0.440 13 P HA -0.151 nan 4.420 nan 0.000 0.215 13 P C 1.200 178.544 177.300 0.073 0.000 1.157 13 P CA 1.384 64.646 63.100 0.270 0.000 0.868 13 P CB -0.009 31.727 31.700 0.060 0.000 0.788 14 L N -0.827 120.337 121.223 -0.099 0.000 2.083 14 L HA -0.216 4.124 4.340 0.000 0.000 0.209 14 L C 2.765 179.220 176.870 -0.692 0.000 1.083 14 L CA 1.439 56.056 54.840 -0.373 0.000 0.752 14 L CB -0.941 40.818 42.059 -0.499 0.000 0.899 14 L HN 0.073 nan 8.230 nan 0.000 0.433 15 Q N -0.035 119.408 119.800 -0.595 0.000 2.079 15 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 15 Q C 2.125 177.987 176.000 -0.229 0.000 0.974 15 Q CA 1.507 57.048 55.803 -0.437 0.000 0.840 15 Q CB 0.005 28.690 28.738 -0.088 0.000 0.898 15 Q HN 0.504 nan 8.270 nan 0.000 0.430 16 Q N 0.003 119.701 119.800 -0.169 0.000 2.172 16 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 16 Q C 2.100 178.067 176.000 -0.056 0.000 0.964 16 Q CA 1.551 57.252 55.803 -0.171 0.000 0.855 16 Q CB -0.113 28.398 28.738 -0.379 0.000 0.918 16 Q HN 0.465 nan 8.270 nan 0.000 0.444 17 V N -3.051 116.855 119.914 -0.012 0.000 3.541 17 V HA 0.108 4.228 4.120 0.000 0.000 0.267 17 V C 1.721 177.822 176.094 0.011 0.000 1.213 17 V CA 0.861 63.181 62.300 0.034 0.000 1.149 17 V CB 0.031 31.886 31.823 0.053 0.000 0.822 17 V HN 0.003 nan 8.190 nan 0.000 0.462 18 S N 1.411 117.075 115.700 -0.060 0.000 2.527 18 S HA 0.160 4.630 4.470 0.000 0.000 0.222 18 S C 2.003 176.617 174.600 0.023 0.000 0.985 18 S CA 0.891 59.080 58.200 -0.019 0.000 0.921 18 S CB 0.004 63.162 63.200 -0.070 0.000 0.772 18 S HN 0.776 nan 8.310 nan 0.000 0.529 19 G N 3.068 111.871 108.800 0.005 0.000 2.446 19 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 19 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 19 G C -0.829 174.099 174.900 0.047 0.000 1.168 19 G CA 0.726 45.834 45.100 0.013 0.000 0.771 19 G HN 0.407 nan 8.290 nan 0.000 0.551 20 P HA -0.032 nan 4.420 nan 0.000 0.218 20 P C 0.611 177.956 177.300 0.075 0.000 1.146 20 P CA 0.578 63.738 63.100 0.099 0.000 0.820 20 P CB 0.027 31.800 31.700 0.122 0.000 0.778 21 L N -2.568 118.698 121.223 0.071 0.000 2.505 21 L HA 0.426 4.766 4.340 0.000 0.000 0.226 21 L C 2.134 179.037 176.870 0.055 0.000 1.211 21 L CA 1.469 56.349 54.840 0.065 0.000 0.828 21 L CB -1.049 41.056 42.059 0.078 0.000 1.331 21 L HN 0.165 nan 8.230 nan 0.000 0.513 22 G N -1.767 107.064 108.800 0.052 0.000 2.376 22 G HA2 -0.168 3.792 3.960 0.000 0.000 0.208 22 G HA3 -0.168 3.792 3.960 0.000 0.000 0.208 22 G C 0.622 175.543 174.900 0.036 0.000 1.032 22 G CA -0.001 45.125 45.100 0.044 0.000 0.641 22 G HN 1.025 nan 8.290 nan 0.000 0.503 23 G N 0.066 108.886 108.800 0.034 0.000 2.479 23 G HA2 0.400 4.360 3.960 0.000 0.000 0.275 23 G HA3 0.400 4.360 3.960 0.000 0.000 0.275 23 G C 0.300 175.214 174.900 0.024 0.000 1.421 23 G CA 0.266 45.382 45.100 0.027 0.000 1.059 23 G HN 0.665 nan 8.290 nan 0.000 0.535 24 R N 1.168 121.679 120.500 0.018 0.000 2.272 24 R HA 0.216 4.556 4.340 0.000 0.000 0.334 24 R C -1.899 174.409 176.300 0.013 0.000 1.117 24 R CA -1.218 54.891 56.100 0.015 0.000 0.966 24 R CB 0.433 30.739 30.300 0.011 0.000 1.049 24 R HN 0.232 nan 8.270 nan 0.000 0.477 25 P HA 0.087 nan 4.420 nan 0.000 0.237 25 P C -0.057 177.249 177.300 0.011 0.000 1.788 25 P CA -0.214 62.895 63.100 0.015 0.000 1.061 25 P CB 1.046 32.762 31.700 0.027 0.000 1.967 26 T N 1.032 115.589 114.554 0.004 0.000 2.788 26 T HA -0.038 4.312 4.350 0.000 0.000 0.268 26 T C 1.023 175.723 174.700 0.000 0.000 1.044 26 T CA 0.922 63.023 62.100 0.002 0.000 1.139 26 T CB -0.139 68.727 68.868 -0.003 0.000 0.867 26 T HN 0.267 nan 8.240 nan 0.000 0.454 27 L N 2.790 124.010 121.223 -0.006 0.000 2.275 27 L HA 0.243 4.583 4.340 0.000 0.000 0.288 27 L C -1.077 175.794 176.870 0.003 0.000 1.046 27 L CA -2.095 52.740 54.840 -0.008 0.000 0.805 27 L CB 1.380 43.423 42.059 -0.027 0.000 1.193 27 L HN -0.042 nan 8.230 nan 0.000 0.426 28 P HA -0.226 nan 4.420 nan 0.000 0.215 28 P C 1.583 178.908 177.300 0.042 0.000 1.153 28 P CA 1.404 64.522 63.100 0.029 0.000 0.853 28 P CB 0.508 32.225 31.700 0.030 0.000 0.788 29 I N -0.539 120.053 120.570 0.036 0.000 2.423 29 I HA -0.191 3.979 4.170 0.000 0.000 0.254 29 I C 2.157 178.314 176.117 0.067 0.000 1.151 29 I CA 0.936 62.277 61.300 0.069 0.000 1.421 29 I CB -0.216 37.811 38.000 0.045 0.000 1.079 29 I HN -0.170 nan 8.210 nan 0.000 0.431 30 L N 0.042 121.265 121.223 -0.000 0.000 2.465 30 L HA -0.042 4.298 4.340 0.000 0.000 0.224 30 L C 2.241 179.154 176.870 0.072 0.000 1.145 30 L CA 0.883 55.718 54.840 -0.009 0.000 0.834 30 L CB -0.848 41.189 42.059 -0.036 0.000 0.944 30 L HN 0.338 nan 8.230 nan 0.000 0.451 31 G N -0.982 107.868 108.800 0.083 0.000 2.985 31 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 31 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 31 G C 0.426 175.402 174.900 0.126 0.000 1.165 31 G CA -0.163 44.994 45.100 0.094 0.000 0.776 31 G HN 0.234 nan 8.290 nan 0.000 0.541 32 N N -0.351 118.451 118.700 0.171 0.000 2.477 32 N HA 0.599 5.339 4.740 0.000 0.000 0.284 32 N C -0.716 174.924 175.510 0.218 0.000 1.182 32 N CA -0.498 52.658 53.050 0.177 0.000 0.949 32 N CB 1.711 40.301 38.487 0.171 0.000 1.204 32 N HN -0.099 nan 8.380 nan 0.000 0.526 33 L N 1.188 122.455 121.223 0.072 0.000 2.317 33 L HA 0.463 4.803 4.340 0.000 0.000 0.281 33 L C -0.599 176.096 176.870 -0.292 0.000 1.024 33 L CA -1.124 53.694 54.840 -0.036 0.000 0.810 33 L CB 1.475 43.540 42.059 0.010 0.000 1.240 33 L HN 0.266 nan 8.230 nan 0.000 0.427 34 L N 4.748 125.584 121.223 -0.645 0.000 2.290 34 L HA 0.410 4.750 4.340 0.000 0.000 0.284 34 L C -0.945 175.693 176.870 -0.388 0.000 1.078 34 L CA 0.052 54.425 54.840 -0.778 0.000 0.815 34 L CB 0.610 41.844 42.059 -1.375 0.000 1.162 34 L HN 0.288 nan 8.230 nan 0.000 0.435 35 L N 5.625 126.683 121.223 -0.275 0.000 2.333 35 L HA 0.567 4.907 4.340 0.000 0.000 0.280 35 L C -0.444 176.337 176.870 -0.149 0.000 1.004 35 L CA -0.293 54.435 54.840 -0.188 0.000 0.820 35 L CB 1.231 43.211 42.059 -0.132 0.000 1.247 35 L HN 0.698 nan 8.230 nan 0.000 0.416 36 Q N 2.343 122.053 119.800 -0.151 0.000 2.304 36 Q HA 0.642 4.982 4.340 0.000 0.000 0.270 36 Q C -1.132 174.799 176.000 -0.116 0.000 1.035 36 Q CA -0.631 55.106 55.803 -0.109 0.000 0.781 36 Q CB 3.440 32.116 28.738 -0.103 0.000 1.261 36 Q HN 0.344 nan 8.270 nan 0.000 0.444 37 V N 1.582 121.459 119.914 -0.061 0.000 2.384 37 V HA 0.904 5.024 4.120 0.000 0.000 0.287 37 V C -0.597 175.486 176.094 -0.018 0.000 1.020 37 V CA -0.392 61.876 62.300 -0.053 0.000 0.850 37 V CB 1.260 33.108 31.823 0.043 0.000 0.987 37 V HN 0.857 nan 8.190 nan 0.000 0.436 38 A N 3.383 126.180 122.820 -0.038 0.000 2.555 38 A HA 0.634 4.954 4.320 0.000 0.000 0.297 38 A C -0.157 177.417 177.584 -0.017 0.000 1.060 38 A CA -0.138 51.893 52.037 -0.010 0.000 0.710 38 A CB 1.097 20.083 19.000 -0.023 0.000 1.282 38 A HN 0.978 nan 8.150 nan 0.000 0.399 39 D N 1.200 121.612 120.400 0.020 0.000 2.708 39 D HA -0.004 4.636 4.640 0.000 0.000 0.236 39 D C 1.203 177.510 176.300 0.012 0.000 1.146 39 D CA 3.018 57.030 54.000 0.020 0.000 0.662 39 D CB -0.995 39.800 40.800 -0.010 0.000 1.059 39 D HN 2.523 nan 8.370 nan 0.000 0.428 40 G N -1.076 107.749 108.800 0.042 0.000 2.179 40 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 40 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 40 G C 0.373 175.101 174.900 -0.288 0.000 1.010 40 G CA 0.604 45.631 45.100 -0.122 0.000 0.736 40 G HN 0.761 nan 8.290 nan 0.000 0.513 41 T N -0.243 114.173 114.554 -0.230 0.000 2.916 41 T HA 0.559 4.909 4.350 0.000 0.000 0.298 41 T C -0.631 173.924 174.700 -0.242 0.000 1.031 41 T CA -0.513 61.453 62.100 -0.224 0.000 0.993 41 T CB 2.204 70.978 68.868 -0.157 0.000 1.045 41 T HN 0.792 nan 8.240 nan 0.000 0.454 42 L N 2.834 123.881 121.223 -0.293 0.000 2.275 42 L HA 0.731 5.071 4.340 0.000 0.000 0.288 42 L C -0.424 176.286 176.870 -0.268 0.000 1.046 42 L CA 0.230 54.858 54.840 -0.354 0.000 0.805 42 L CB 1.149 42.869 42.059 -0.564 0.000 1.193 42 L HN 0.549 nan 8.230 nan 0.000 0.426 43 S N 5.956 121.522 115.700 -0.222 0.000 2.472 43 S HA 0.750 5.220 4.470 0.000 0.000 0.303 43 S C -1.012 173.488 174.600 -0.167 0.000 1.099 43 S CA -0.612 57.484 58.200 -0.174 0.000 1.077 43 S CB 1.281 64.401 63.200 -0.134 0.000 1.031 43 S HN 0.442 nan 8.310 nan 0.000 0.487 44 L N 3.219 124.364 121.223 -0.131 0.000 2.356 44 L HA 0.601 4.941 4.340 0.000 0.000 0.277 44 L C 0.007 176.838 176.870 -0.065 0.000 0.996 44 L CA -0.306 54.474 54.840 -0.101 0.000 0.822 44 L CB 0.984 43.013 42.059 -0.050 0.000 1.256 44 L HN 0.573 nan 8.230 nan 0.000 0.413 45 T N 1.452 115.947 114.554 -0.099 0.000 2.861 45 T HA 0.782 5.132 4.350 0.000 0.000 0.287 45 T C 0.123 174.868 174.700 0.076 0.000 1.003 45 T CA -0.681 61.413 62.100 -0.012 0.000 0.977 45 T CB 2.316 71.179 68.868 -0.008 0.000 0.996 45 T HN 0.790 nan 8.240 nan 0.000 0.448 46 G N 0.556 109.465 108.800 0.181 0.000 2.542 46 G HA2 0.686 4.646 3.960 0.000 0.000 0.311 46 G HA3 0.686 4.646 3.960 0.000 0.000 0.311 46 G C -1.068 173.977 174.900 0.241 0.000 1.298 46 G CA -0.558 44.688 45.100 0.243 0.000 0.973 46 G HN 0.767 nan 8.290 nan 0.000 0.487 47 T N -0.816 113.863 114.554 0.208 0.000 2.821 47 T HA 0.486 4.836 4.350 0.000 0.000 0.306 47 T C -1.095 173.611 174.700 0.010 0.000 1.313 47 T CA -0.235 61.910 62.100 0.074 0.000 1.012 47 T CB 2.009 70.870 68.868 -0.011 0.000 1.298 47 T HN 0.623 nan 8.240 nan 0.000 0.502 48 D N 2.436 122.833 120.400 -0.004 0.000 2.556 48 D HA 0.194 4.834 4.640 0.000 0.000 0.237 48 D C 1.340 177.617 176.300 -0.038 0.000 1.296 48 D CA -0.238 53.754 54.000 -0.013 0.000 0.807 48 D CB 0.034 40.847 40.800 0.021 0.000 1.084 48 D HN 0.356 nan 8.370 nan 0.000 0.510 49 L N 0.165 121.351 121.223 -0.062 0.000 2.962 49 L HA -0.286 4.054 4.340 0.000 0.000 0.424 49 L C 1.671 178.509 176.870 -0.053 0.000 0.702 49 L CA 2.286 57.084 54.840 -0.069 0.000 3.054 49 L CB -1.726 40.293 42.059 -0.066 0.000 0.739 49 L HN 0.520 nan 8.230 nan 0.000 0.730 50 E N 0.636 120.815 120.200 -0.035 0.000 2.318 50 E HA 0.149 4.499 4.350 0.000 0.000 0.193 50 E C 0.989 177.554 176.600 -0.060 0.000 0.998 50 E CA 0.963 57.340 56.400 -0.037 0.000 0.859 50 E CB 0.296 29.991 29.700 -0.008 0.000 0.812 50 E HN 0.674 nan 8.360 nan 0.000 0.492 51 M N 0.018 119.593 119.600 -0.042 0.000 2.682 51 M HA 0.494 4.974 4.480 0.000 0.000 0.272 51 M C -1.859 174.420 176.300 -0.035 0.000 1.232 51 M CA -0.992 54.250 55.300 -0.096 0.000 0.849 51 M CB 2.441 35.033 32.600 -0.012 0.000 1.695 51 M HN 0.014 nan 8.290 nan 0.000 0.481 52 E N 1.794 121.939 120.200 -0.092 0.000 2.383 52 E HA 0.756 5.106 4.350 0.000 0.000 0.275 52 E C -1.937 174.719 176.600 0.092 0.000 0.918 52 E CA -1.015 55.406 56.400 0.034 0.000 0.764 52 E CB 2.889 32.611 29.700 0.037 0.000 1.252 52 E HN 0.753 nan 8.360 nan 0.000 0.449 53 M N 2.611 122.315 119.600 0.174 0.000 2.259 53 M HA 0.421 4.901 4.480 0.000 0.000 0.304 53 M C -2.183 174.208 176.300 0.152 0.000 1.019 53 M CA -0.759 54.672 55.300 0.219 0.000 0.922 53 M CB 2.071 34.810 32.600 0.232 0.000 1.600 53 M HN 0.476 nan 8.290 nan 0.000 0.433 54 V N 3.982 123.976 119.914 0.134 0.000 2.540 54 V HA 0.972 5.092 4.120 0.000 0.000 0.302 54 V C -0.525 175.606 176.094 0.062 0.000 1.035 54 V CA -0.772 61.569 62.300 0.069 0.000 0.873 54 V CB 1.382 33.217 31.823 0.020 0.000 0.992 54 V HN 0.974 nan 8.190 nan 0.000 0.428 55 A N 5.372 128.183 122.820 -0.016 0.000 2.343 55 A HA 0.868 5.188 4.320 0.000 0.000 0.316 55 A C -0.422 177.016 177.584 -0.243 0.000 1.104 55 A CA -0.823 51.090 52.037 -0.206 0.000 0.768 55 A CB 1.315 20.236 19.000 -0.131 0.000 1.213 55 A HN 0.764 nan 8.150 nan 0.000 0.456 56 R N 1.431 121.737 120.500 -0.323 0.000 2.445 56 R HA 0.604 4.944 4.340 0.000 0.000 0.308 56 R C -1.465 174.670 176.300 -0.275 0.000 0.961 56 R CA -0.637 55.313 56.100 -0.250 0.000 0.862 56 R CB 2.035 32.216 30.300 -0.197 0.000 1.144 56 R HN 0.410 nan 8.270 nan 0.000 0.447 57 V N 2.301 122.072 119.914 -0.237 0.000 2.444 57 V HA 0.358 4.478 4.120 0.000 0.000 0.294 57 V C 0.184 176.157 176.094 -0.202 0.000 1.022 57 V CA -0.971 61.200 62.300 -0.215 0.000 0.850 57 V CB 1.619 33.331 31.823 -0.184 0.000 0.992 57 V HN 0.925 nan 8.190 nan 0.000 0.426 58 A N 6.084 128.797 122.820 -0.179 0.000 2.477 58 A HA 0.625 4.945 4.320 0.000 0.000 0.246 58 A C -0.282 177.217 177.584 -0.142 0.000 1.078 58 A CA -0.057 51.885 52.037 -0.158 0.000 0.770 58 A CB 0.060 18.983 19.000 -0.127 0.000 1.011 58 A HN 0.827 nan 8.150 nan 0.000 0.494 59 L N 3.884 124.996 121.223 -0.186 0.000 2.264 59 L HA 0.271 4.611 4.340 0.000 0.000 0.287 59 L C 1.052 177.901 176.870 -0.035 0.000 1.039 59 L CA -0.589 54.154 54.840 -0.162 0.000 0.829 59 L CB 1.407 43.199 42.059 -0.445 0.000 1.211 59 L HN 0.734 nan 8.230 nan 0.000 0.427 60 V N -0.310 119.633 119.914 0.049 0.000 3.608 60 V HA 0.160 4.280 4.120 0.000 0.000 0.269 60 V C 0.723 176.891 176.094 0.124 0.000 1.245 60 V CA 0.215 62.565 62.300 0.083 0.000 1.138 60 V CB -0.456 31.411 31.823 0.074 0.000 0.841 60 V HN 0.787 nan 8.190 nan 0.000 0.451 61 Q N 0.460 120.357 119.800 0.162 0.000 2.297 61 Q HA 0.507 4.847 4.340 0.000 0.000 0.269 61 Q C -2.694 173.467 176.000 0.269 0.000 1.051 61 Q CA -2.413 53.492 55.803 0.169 0.000 0.869 61 Q CB 1.348 30.172 28.738 0.143 0.000 1.346 61 Q HN 0.124 nan 8.270 nan 0.000 0.457 62 P HA -0.129 nan 4.420 nan 0.000 0.264 62 P C -1.241 176.161 177.300 0.170 0.000 1.173 62 P CA 0.944 64.089 63.100 0.074 0.000 0.761 62 P CB 0.311 32.029 31.700 0.030 0.000 0.794 63 H N -0.069 119.040 119.070 0.066 0.000 3.014 63 H HA 0.543 5.099 4.556 0.000 0.000 0.337 63 H C -1.242 174.125 175.328 0.064 0.000 1.320 63 H CA -0.972 55.130 56.048 0.090 0.000 1.128 63 H CB 1.481 31.313 29.762 0.115 0.000 1.862 63 H HN 0.345 nan 8.280 nan 0.000 0.536 64 E N 1.571 121.884 120.200 0.188 0.000 2.272 64 E HA 0.304 4.654 4.350 0.000 0.000 0.269 64 E C -2.831 173.853 176.600 0.140 0.000 0.877 64 E CA -2.073 54.390 56.400 0.104 0.000 0.755 64 E CB 3.361 33.096 29.700 0.058 0.000 1.192 64 E HN 0.357 nan 8.360 nan 0.000 0.422 65 P HA 0.310 nan 4.420 nan 0.000 0.274 65 P C -0.064 177.269 177.300 0.056 0.000 1.237 65 P CA 0.106 63.253 63.100 0.079 0.000 0.793 65 P CB 1.158 32.892 31.700 0.056 0.000 0.977 66 G N -0.781 108.043 108.800 0.040 0.000 2.368 66 G HA2 0.509 4.469 3.960 0.000 0.000 0.302 66 G HA3 0.509 4.469 3.960 0.000 0.000 0.302 66 G C -2.108 172.799 174.900 0.012 0.000 1.329 66 G CA -0.030 45.086 45.100 0.026 0.000 0.935 66 G HN 0.637 nan 8.290 nan 0.000 0.590 67 A N -1.327 121.492 122.820 -0.001 0.000 2.609 67 A HA 1.079 5.399 4.320 0.000 0.000 0.291 67 A C -0.244 177.321 177.584 -0.031 0.000 1.096 67 A CA 0.417 52.438 52.037 -0.027 0.000 0.684 67 A CB 1.747 20.720 19.000 -0.044 0.000 1.282 67 A HN 2.369 nan 8.150 nan 0.000 0.412 68 T N -0.864 113.652 114.554 -0.062 0.000 2.663 68 T HA 0.666 5.016 4.350 0.000 0.000 0.305 68 T C -1.365 173.267 174.700 -0.114 0.000 1.660 68 T CA 0.427 62.491 62.100 -0.061 0.000 0.976 68 T CB 1.220 70.061 68.868 -0.045 0.000 1.705 68 T HN 2.180 nan 8.240 nan 0.000 0.494 69 T N -0.383 114.118 114.554 -0.087 0.000 2.893 69 T HA 0.806 5.156 4.350 0.000 0.000 0.293 69 T C -0.481 174.179 174.700 -0.067 0.000 1.027 69 T CA -0.246 61.789 62.100 -0.109 0.000 0.988 69 T CB 1.128 69.974 68.868 -0.036 0.000 1.043 69 T HN 1.423 nan 8.240 nan 0.000 0.461 70 V N -1.453 118.410 119.914 -0.084 0.000 3.078 70 V HA 0.816 4.936 4.120 0.000 0.000 0.311 70 V C -3.254 172.849 176.094 0.015 0.000 1.138 70 V CA -3.323 58.943 62.300 -0.056 0.000 1.007 70 V CB 1.568 33.296 31.823 -0.158 0.000 1.045 70 V HN 0.697 nan 8.190 nan 0.000 0.432 71 P HA 0.183 nan 4.420 nan 0.000 0.258 71 P C 0.759 178.148 177.300 0.149 0.000 1.187 71 P CA 0.983 64.142 63.100 0.099 0.000 0.767 71 P CB 0.922 32.679 31.700 0.095 0.000 0.770 72 A N 5.190 128.102 122.820 0.153 0.000 1.841 72 A HA -0.261 4.059 4.320 0.000 0.000 0.216 72 A C 2.232 179.963 177.584 0.244 0.000 1.199 72 A CA 1.860 54.013 52.037 0.193 0.000 0.621 72 A CB -0.954 18.137 19.000 0.152 0.000 0.835 72 A HN 0.366 nan 8.150 nan 0.000 0.445 73 R N 0.226 120.845 120.500 0.198 0.000 2.091 73 R HA -0.108 4.232 4.340 0.000 0.000 0.238 73 R C 2.009 178.407 176.300 0.163 0.000 1.136 73 R CA 2.247 58.466 56.100 0.199 0.000 0.959 73 R CB -0.527 29.852 30.300 0.130 0.000 0.856 73 R HN 0.616 nan 8.270 nan 0.000 0.437 74 K N -1.113 119.372 120.400 0.142 0.000 2.057 74 K HA -0.123 4.197 4.320 0.000 0.000 0.206 74 K C 1.967 178.644 176.600 0.130 0.000 1.050 74 K CA 1.514 57.863 56.287 0.103 0.000 0.935 74 K CB -0.385 32.177 32.500 0.104 0.000 0.715 74 K HN 0.116 nan 8.250 nan 0.000 0.439 75 F N 1.152 121.130 119.950 0.046 0.000 2.134 75 F HA -0.198 4.329 4.527 0.000 0.000 0.299 75 F C 1.998 177.863 175.800 0.108 0.000 1.097 75 F CA 0.998 59.023 58.000 0.041 0.000 1.264 75 F CB -0.396 38.643 39.000 0.065 0.000 1.001 75 F HN -0.045 nan 8.300 nan 0.000 0.479 76 F N 1.683 121.580 119.950 -0.090 0.000 2.095 76 F HA -0.193 4.334 4.527 0.000 0.000 0.298 76 F C 2.233 177.916 175.800 -0.195 0.000 1.104 76 F CA 2.047 59.938 58.000 -0.183 0.000 1.232 76 F CB -1.132 37.845 39.000 -0.039 0.000 0.987 76 F HN -0.027 nan 8.300 nan 0.000 0.475 77 D N 0.413 120.721 120.400 -0.154 0.000 2.144 77 D HA -0.168 4.472 4.640 0.000 0.000 0.199 77 D C 2.549 178.687 176.300 -0.270 0.000 0.984 77 D CA 1.438 55.268 54.000 -0.283 0.000 0.834 77 D CB -0.342 40.355 40.800 -0.171 0.000 0.955 77 D HN 0.354 nan 8.370 nan 0.000 0.465 78 I N 0.316 120.710 120.570 -0.293 0.000 2.202 78 I HA -0.275 3.895 4.170 0.000 0.000 0.242 78 I C 2.418 178.304 176.117 -0.385 0.000 1.091 78 I CA 0.663 61.684 61.300 -0.464 0.000 1.368 78 I CB -0.111 37.478 38.000 -0.685 0.000 1.058 78 I HN 0.071 nan 8.210 nan 0.000 0.410 79 C N 0.154 119.230 119.300 -0.372 0.000 2.429 79 C HA -0.165 4.295 4.460 0.000 0.000 0.277 79 C C 2.943 177.832 174.990 -0.168 0.000 1.262 79 C CA 0.896 59.747 59.018 -0.278 0.000 1.733 79 C CB -1.175 26.359 27.740 -0.343 0.000 2.010 79 C HN 0.450 nan 8.230 nan 0.000 0.483 80 R N 0.774 121.159 120.500 -0.192 0.000 2.115 80 R HA -0.057 4.283 4.340 0.000 0.000 0.230 80 R C 2.175 178.382 176.300 -0.154 0.000 1.111 80 R CA 1.560 57.548 56.100 -0.185 0.000 0.976 80 R CB -0.499 29.578 30.300 -0.371 0.000 0.870 80 R HN 0.566 nan 8.270 nan 0.000 0.445 81 G N 0.601 109.300 108.800 -0.168 0.000 2.484 81 G HA2 -0.020 3.940 3.960 0.000 0.000 0.218 81 G HA3 -0.020 3.940 3.960 0.000 0.000 0.218 81 G C 0.575 175.440 174.900 -0.059 0.000 1.130 81 G CA -0.013 45.020 45.100 -0.111 0.000 0.784 81 G HN 0.121 nan 8.290 nan 0.000 0.543 82 L N 1.659 122.846 121.223 -0.061 0.000 2.464 82 L HA 0.240 4.580 4.340 0.000 0.000 0.264 82 L C -1.437 175.425 176.870 -0.014 0.000 1.199 82 L CA -1.758 53.075 54.840 -0.012 0.000 0.818 82 L CB 0.679 42.733 42.059 -0.008 0.000 1.102 82 L HN 0.024 nan 8.230 nan 0.000 0.473 83 P HA -0.006 nan 4.420 nan 0.000 0.272 83 P C -0.788 176.507 177.300 -0.008 0.000 1.230 83 P CA -0.425 62.673 63.100 -0.003 0.000 0.788 83 P CB 0.550 32.253 31.700 0.004 0.000 0.949 84 E N 0.515 120.710 120.200 -0.009 0.000 2.465 84 E HA 0.154 4.504 4.350 0.000 0.000 0.260 84 E C 1.087 177.679 176.600 -0.013 0.000 0.980 84 E CA 0.855 57.249 56.400 -0.010 0.000 0.927 84 E CB -0.634 29.062 29.700 -0.007 0.000 0.934 84 E HN 0.790 nan 8.360 nan 0.000 0.459 85 G N 2.459 111.246 108.800 -0.022 0.000 2.179 85 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 85 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 85 G C 0.290 175.174 174.900 -0.027 0.000 0.977 85 G CA 0.085 45.167 45.100 -0.030 0.000 0.641 85 G HN 0.887 nan 8.290 nan 0.000 0.533 86 A N 0.089 122.898 122.820 -0.018 0.000 2.462 86 A HA 0.535 4.855 4.320 0.000 0.000 0.243 86 A C 0.486 178.065 177.584 -0.007 0.000 1.076 86 A CA 0.260 52.294 52.037 -0.005 0.000 0.773 86 A CB 0.329 19.332 19.000 0.006 0.000 1.010 86 A HN 0.287 nan 8.150 nan 0.000 0.493 87 E N 1.669 121.873 120.200 0.006 0.000 2.146 87 E HA 0.353 4.703 4.350 0.000 0.000 0.282 87 E C -0.767 175.854 176.600 0.035 0.000 0.989 87 E CA 0.034 56.444 56.400 0.016 0.000 0.799 87 E CB 1.209 30.919 29.700 0.017 0.000 1.088 87 E HN 0.517 nan 8.360 nan 0.000 0.397 88 I N 2.275 122.877 120.570 0.053 0.000 2.307 88 I HA 0.287 4.457 4.170 0.000 0.000 0.289 88 I C 0.160 176.299 176.117 0.038 0.000 1.021 88 I CA -0.707 60.631 61.300 0.064 0.000 1.224 88 I CB 1.296 39.348 38.000 0.087 0.000 1.376 88 I HN 0.336 nan 8.210 nan 0.000 0.470 89 A N 7.061 129.880 122.820 -0.000 0.000 2.274 89 A HA 0.728 5.048 4.320 0.000 0.000 0.309 89 A C -0.453 177.033 177.584 -0.163 0.000 1.226 89 A CA -0.391 51.599 52.037 -0.078 0.000 0.853 89 A CB 0.796 19.776 19.000 -0.034 0.000 1.146 89 A HN 0.478 nan 8.150 nan 0.000 0.518 90 V N 3.539 123.197 119.914 -0.426 0.000 2.540 90 V HA 0.651 4.771 4.120 0.000 0.000 0.302 90 V C -0.280 175.569 176.094 -0.408 0.000 1.035 90 V CA -0.437 61.561 62.300 -0.504 0.000 0.873 90 V CB 1.537 32.753 31.823 -1.013 0.000 0.992 90 V HN 1.087 nan 8.190 nan 0.000 0.428 91 Q N 3.867 123.544 119.800 -0.204 0.000 2.340 91 Q HA 0.698 5.038 4.340 0.000 0.000 0.276 91 Q C -1.857 174.104 176.000 -0.066 0.000 1.048 91 Q CA -0.957 54.777 55.803 -0.114 0.000 0.832 91 Q CB 2.486 31.181 28.738 -0.071 0.000 1.373 91 Q HN 0.566 nan 8.270 nan 0.000 0.409 92 L N 2.302 123.502 121.223 -0.037 0.000 2.283 92 L HA 0.369 4.709 4.340 0.000 0.000 0.287 92 L C -0.858 176.003 176.870 -0.013 0.000 1.073 92 L CA 0.472 55.299 54.840 -0.022 0.000 0.822 92 L CB 0.788 42.842 42.059 -0.009 0.000 1.186 92 L HN 0.718 nan 8.230 nan 0.000 0.436 93 E N 4.903 125.096 120.200 -0.011 0.000 2.183 93 E HA 0.451 4.801 4.350 0.000 0.000 0.250 93 E C 0.602 177.201 176.600 -0.002 0.000 0.901 93 E CA 0.236 56.632 56.400 -0.006 0.000 0.741 93 E CB 1.005 30.701 29.700 -0.006 0.000 1.182 93 E HN 0.950 nan 8.360 nan 0.000 0.425 94 G N 3.891 112.690 108.800 -0.001 0.000 2.565 94 G HA2 -0.344 3.616 3.960 0.000 0.000 0.295 94 G HA3 -0.344 3.616 3.960 0.000 0.000 0.295 94 G C 0.597 175.498 174.900 0.002 0.000 1.165 94 G CA 0.011 45.112 45.100 0.001 0.000 0.977 94 G HN 0.537 nan 8.290 nan 0.000 0.546 95 E N 1.868 122.071 120.200 0.005 0.000 2.444 95 E HA 0.170 4.521 4.350 0.000 0.000 0.191 95 E C 0.956 177.560 176.600 0.007 0.000 1.041 95 E CA 0.297 56.701 56.400 0.006 0.000 0.883 95 E CB 0.306 30.012 29.700 0.009 0.000 1.024 95 E HN 0.353 nan 8.360 nan 0.000 0.470 96 R N 0.136 120.639 120.500 0.005 0.000 2.807 96 R HA 0.490 4.830 4.340 0.000 0.000 0.276 96 R C -0.198 176.101 176.300 -0.002 0.000 0.979 96 R CA -0.697 55.408 56.100 0.008 0.000 0.928 96 R CB 1.667 31.976 30.300 0.015 0.000 1.191 96 R HN 0.026 nan 8.270 nan 0.000 0.471 97 M N 2.948 122.545 119.600 -0.003 0.000 2.227 97 M HA 0.417 4.897 4.480 0.000 0.000 0.335 97 M C -1.226 175.079 176.300 0.008 0.000 1.053 97 M CA -0.639 54.647 55.300 -0.023 0.000 0.973 97 M CB 1.028 33.586 32.600 -0.069 0.000 1.623 97 M HN 0.400 nan 8.290 nan 0.000 0.434 98 L N 5.594 126.817 121.223 0.001 0.000 2.312 98 L HA 0.613 4.953 4.340 0.000 0.000 0.281 98 L C -0.902 175.997 176.870 0.049 0.000 1.070 98 L CA -0.972 53.889 54.840 0.035 0.000 0.805 98 L CB 1.430 43.495 42.059 0.010 0.000 1.174 98 L HN 0.429 nan 8.230 nan 0.000 0.434 99 V N 3.806 123.813 119.914 0.154 0.000 2.443 99 V HA 0.506 4.626 4.120 0.000 0.000 0.293 99 V C -0.190 176.056 176.094 0.253 0.000 1.021 99 V CA -0.632 61.791 62.300 0.207 0.000 0.848 99 V CB 1.618 33.628 31.823 0.312 0.000 0.998 99 V HN 0.738 nan 8.190 nan 0.000 0.424 100 R N 2.468 123.050 120.500 0.138 0.000 2.686 100 R HA 0.832 5.172 4.340 0.000 0.000 0.286 100 R C -0.860 175.498 176.300 0.097 0.000 0.969 100 R CA -0.558 55.606 56.100 0.107 0.000 0.898 100 R CB 2.268 32.588 30.300 0.034 0.000 1.183 100 R HN 0.662 nan 8.270 nan 0.000 0.456 101 S N 0.955 116.716 115.700 0.101 0.000 2.592 101 S HA 0.523 4.993 4.470 0.000 0.000 0.275 101 S C 0.198 174.831 174.600 0.056 0.000 1.169 101 S CA 0.358 58.605 58.200 0.078 0.000 0.958 101 S CB 1.239 64.499 63.200 0.100 0.000 1.095 101 S HN 0.971 nan 8.310 nan 0.000 0.471 102 G N 4.855 113.673 108.800 0.031 0.000 2.622 102 G HA2 -0.290 3.670 3.960 0.000 0.000 0.307 102 G HA3 -0.290 3.670 3.960 0.000 0.000 0.307 102 G C -0.034 174.869 174.900 0.006 0.000 1.226 102 G CA 0.715 45.826 45.100 0.018 0.000 0.997 102 G HN 0.856 nan 8.290 nan 0.000 0.551 103 R N 0.671 121.169 120.500 -0.003 0.000 2.831 103 R HA 0.523 4.863 4.340 0.000 0.000 0.337 103 R C -0.246 176.021 176.300 -0.056 0.000 1.200 103 R CA 0.389 56.473 56.100 -0.027 0.000 1.088 103 R CB 0.725 31.010 30.300 -0.025 0.000 1.397 103 R HN 0.319 nan 8.270 nan 0.000 0.581 104 S N 0.715 116.387 115.700 -0.046 0.000 2.478 104 S HA 0.465 4.935 4.470 0.000 0.000 0.312 104 S C -0.639 173.813 174.600 -0.247 0.000 1.094 104 S CA -0.756 57.364 58.200 -0.134 0.000 1.081 104 S CB 1.915 65.172 63.200 0.094 0.000 1.007 104 S HN 0.282 nan 8.310 nan 0.000 0.475 105 R N 2.384 122.537 120.500 -0.577 0.000 2.621 105 R HA 0.668 5.008 4.340 0.000 0.000 0.292 105 R C -1.937 173.874 176.300 -0.815 0.000 0.969 105 R CA -0.536 55.292 56.100 -0.455 0.000 0.887 105 R CB 0.857 31.024 30.300 -0.221 0.000 1.180 105 R HN 0.537 nan 8.270 nan 0.000 0.450 106 F N 0.891 120.856 119.950 0.025 0.000 2.565 106 F HA 0.417 4.944 4.527 -0.000 0.000 0.313 106 F C -0.032 175.788 175.800 0.032 0.000 1.091 106 F CA -0.825 57.197 58.000 0.036 0.000 0.915 106 F CB 2.585 41.621 39.000 0.061 0.000 1.208 106 F HN 0.312 nan 8.300 nan 0.000 0.453 107 S N 3.839 119.649 115.700 0.184 0.000 2.640 107 S HA 0.734 5.204 4.470 0.000 0.000 0.320 107 S C -1.041 173.628 174.600 0.115 0.000 1.097 107 S CA -0.440 57.827 58.200 0.111 0.000 1.092 107 S CB 0.144 63.377 63.200 0.056 0.000 0.988 107 S HN 0.575 nan 8.310 nan 0.000 0.470 108 L N 3.860 125.143 121.223 0.100 0.000 2.334 108 L HA 0.558 4.898 4.340 0.000 0.000 0.275 108 L C 0.759 177.655 176.870 0.044 0.000 1.036 108 L CA -0.810 54.078 54.840 0.080 0.000 0.807 108 L CB 1.965 44.071 42.059 0.077 0.000 1.231 108 L HN 0.723 nan 8.230 nan 0.000 0.438 109 S N 0.435 116.161 115.700 0.043 0.000 2.593 109 S HA 0.533 5.003 4.470 0.000 0.000 0.269 109 S C -0.045 174.567 174.600 0.020 0.000 1.334 109 S CA -0.456 57.762 58.200 0.031 0.000 1.015 109 S CB 1.226 64.447 63.200 0.036 0.000 0.912 109 S HN 0.735 nan 8.310 nan 0.000 0.541 110 T N -0.667 113.896 114.554 0.016 0.000 2.887 110 T HA 0.726 5.076 4.350 0.000 0.000 0.292 110 T C -0.768 173.946 174.700 0.022 0.000 1.087 110 T CA -1.041 61.065 62.100 0.009 0.000 1.009 110 T CB 0.845 69.710 68.868 -0.005 0.000 1.203 110 T HN 0.640 nan 8.240 nan 0.000 0.518 111 L N 0.927 122.168 121.223 0.029 0.000 2.401 111 L HA 0.524 4.864 4.340 0.000 0.000 0.266 111 L C -2.701 174.196 176.870 0.046 0.000 0.991 111 L CA -2.747 52.120 54.840 0.046 0.000 0.818 111 L CB 2.801 44.903 42.059 0.071 0.000 1.321 111 L HN 0.475 nan 8.230 nan 0.000 0.413 112 P HA -0.035 nan 4.420 nan 0.000 0.261 112 P C 0.182 177.520 177.300 0.064 0.000 1.183 112 P CA 0.203 63.328 63.100 0.042 0.000 0.761 112 P CB 0.903 32.626 31.700 0.038 0.000 0.785 113 A N 4.801 127.643 122.820 0.037 0.000 2.019 113 A HA -0.144 4.176 4.320 0.000 0.000 0.219 113 A C 2.048 179.683 177.584 0.086 0.000 1.164 113 A CA 1.854 53.913 52.037 0.037 0.000 0.644 113 A CB -1.275 17.712 19.000 -0.021 0.000 0.805 113 A HN 0.542 nan 8.150 nan 0.000 0.449 114 A N -0.498 122.359 122.820 0.062 0.000 2.172 114 A HA -0.062 4.258 4.320 0.000 0.000 0.216 114 A C 1.316 178.944 177.584 0.073 0.000 1.154 114 A CA 1.506 53.579 52.037 0.059 0.000 0.701 114 A CB -0.238 18.784 19.000 0.037 0.000 0.789 114 A HN 0.439 nan 8.150 nan 0.000 0.465 115 D N -1.874 118.582 120.400 0.093 0.000 2.379 115 D HA 0.136 4.776 4.640 0.000 0.000 0.208 115 D C -0.101 176.262 176.300 0.105 0.000 1.065 115 D CA -0.186 53.861 54.000 0.079 0.000 0.848 115 D CB -0.065 40.772 40.800 0.061 0.000 0.949 115 D HN 0.379 nan 8.370 nan 0.000 0.509 116 F N 2.506 122.457 119.950 0.000 0.000 2.538 116 F HA 0.188 4.715 4.527 -0.000 0.000 0.371 116 F C -1.812 173.989 175.800 0.002 0.000 1.087 116 F CA -2.109 55.892 58.000 0.001 0.000 1.250 116 F CB 0.519 39.518 39.000 -0.001 0.000 1.110 116 F HN -0.260 nan 8.300 nan 0.000 0.570 117 P HA -0.084 nan 4.420 nan 0.000 0.258 117 P C -1.174 176.064 177.300 -0.105 0.000 1.172 117 P CA 0.494 63.426 63.100 -0.281 0.000 0.762 117 P CB 0.161 31.620 31.700 -0.402 0.000 0.764 118 N N 3.235 121.928 118.700 -0.011 0.000 2.707 118 N HA 0.215 4.955 4.740 0.000 0.000 0.235 118 N C -0.377 175.149 175.510 0.028 0.000 1.028 118 N CA -0.584 52.494 53.050 0.046 0.000 0.906 118 N CB 0.240 38.763 38.487 0.059 0.000 1.131 118 N HN 0.364 nan 8.380 nan 0.000 0.509 119 L N 3.082 124.323 121.223 0.031 0.000 2.628 119 L HA -0.002 4.338 4.340 0.000 0.000 0.274 119 L C -0.073 176.842 176.870 0.074 0.000 1.209 119 L CA 0.034 54.898 54.840 0.041 0.000 0.930 119 L CB 0.163 42.251 42.059 0.048 0.000 1.183 119 L HN 0.525 nan 8.230 nan 0.000 0.492 120 D N 4.377 124.823 120.400 0.077 0.000 2.449 120 D HA -0.016 4.624 4.640 0.000 0.000 0.236 120 D C -0.254 176.143 176.300 0.162 0.000 1.149 120 D CA 0.133 54.188 54.000 0.092 0.000 0.878 120 D CB 0.592 41.438 40.800 0.078 0.000 1.198 120 D HN 0.504 nan 8.370 nan 0.000 0.446 121 D N 1.122 121.574 120.400 0.085 0.000 2.362 121 D HA 0.188 4.828 4.640 0.000 0.000 0.242 121 D C 0.356 176.731 176.300 0.125 0.000 1.132 121 D CA 0.144 54.149 54.000 0.008 0.000 0.907 121 D CB 0.889 41.648 40.800 -0.067 0.000 1.195 121 D HN 0.406 nan 8.370 nan 0.000 0.429 122 W N -0.141 121.143 121.300 -0.027 0.000 3.018 122 W HA 0.431 5.091 4.660 -0.000 0.000 0.352 122 W C -1.038 175.467 176.519 -0.023 0.000 1.230 122 W CA -0.916 56.414 57.345 -0.024 0.000 1.162 122 W CB 0.639 30.080 29.460 -0.031 0.000 1.483 122 W HN 0.117 nan 8.180 nan 0.000 0.584 123 Q N 2.172 122.118 119.800 0.244 0.000 2.293 123 Q HA 0.405 4.745 4.340 0.000 0.000 0.261 123 Q C -0.266 175.882 176.000 0.247 0.000 0.960 123 Q CA -0.314 55.542 55.803 0.089 0.000 0.882 123 Q CB 1.800 30.580 28.738 0.070 0.000 1.275 123 Q HN 0.453 nan 8.270 nan 0.000 0.445 124 S N 2.777 118.525 115.700 0.081 0.000 2.565 124 S HA 0.237 4.707 4.470 0.000 0.000 0.276 124 S C 0.093 174.757 174.600 0.107 0.000 1.326 124 S CA -0.246 58.066 58.200 0.185 0.000 1.045 124 S CB 0.949 64.177 63.200 0.047 0.000 0.918 124 S HN 0.784 nan 8.310 nan 0.000 0.505 125 E N 1.123 121.378 120.200 0.092 0.000 2.434 125 E HA 0.215 4.565 4.350 0.000 0.000 0.207 125 E C -0.528 176.081 176.600 0.015 0.000 0.929 125 E CA 0.119 56.552 56.400 0.055 0.000 1.001 125 E CB 0.770 30.515 29.700 0.075 0.000 1.016 125 E HN 0.507 nan 8.360 nan 0.000 0.502 126 V N 1.808 121.707 119.914 -0.025 0.000 2.760 126 V HA 0.357 4.477 4.120 0.000 0.000 0.309 126 V C -0.833 175.259 176.094 -0.004 0.000 1.077 126 V CA -0.828 61.471 62.300 -0.001 0.000 0.910 126 V CB 2.118 33.907 31.823 -0.056 0.000 1.008 126 V HN 0.041 nan 8.190 nan 0.000 0.424 127 E N 4.048 124.270 120.200 0.036 0.000 2.331 127 E HA 0.782 5.132 4.350 0.000 0.000 0.275 127 E C -1.678 174.959 176.600 0.062 0.000 0.895 127 E CA -0.615 55.740 56.400 -0.076 0.000 0.753 127 E CB 3.145 32.808 29.700 -0.061 0.000 1.216 127 E HN 0.602 nan 8.360 nan 0.000 0.434 128 F N -1.661 118.302 119.950 0.022 0.000 2.741 128 F HA 0.631 5.158 4.527 0.000 0.000 0.311 128 F C -1.045 174.773 175.800 0.030 0.000 1.149 128 F CA -0.991 57.023 58.000 0.023 0.000 0.930 128 F CB 1.144 40.162 39.000 0.029 0.000 1.312 128 F HN 0.289 nan 8.300 nan 0.000 0.450 129 T N 0.962 115.694 114.554 0.297 0.000 2.887 129 T HA 0.883 5.233 4.350 0.000 0.000 0.288 129 T C -0.971 173.873 174.700 0.239 0.000 1.021 129 T CA -0.632 61.584 62.100 0.194 0.000 1.000 129 T CB 1.875 70.798 68.868 0.092 0.000 1.034 129 T HN 1.557 nan 8.240 nan 0.000 0.467 130 L N -1.308 120.033 121.223 0.196 0.000 2.622 130 L HA 0.817 5.157 4.340 0.000 0.000 0.258 130 L C -3.378 173.558 176.870 0.111 0.000 0.996 130 L CA -2.720 52.210 54.840 0.151 0.000 0.858 130 L CB 1.300 43.467 42.059 0.179 0.000 1.449 130 L HN 0.337 nan 8.230 nan 0.000 0.411 131 P HA 0.182 nan 4.420 nan 0.000 0.269 131 P C -0.142 177.199 177.300 0.069 0.000 1.209 131 P CA -0.114 63.024 63.100 0.063 0.000 0.776 131 P CB 0.729 32.457 31.700 0.046 0.000 0.876 132 Q N 2.006 121.842 119.800 0.059 0.000 2.135 132 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 132 Q C 2.010 178.040 176.000 0.050 0.000 0.981 132 Q CA 1.929 57.766 55.803 0.056 0.000 0.856 132 Q CB -0.552 28.211 28.738 0.042 0.000 0.902 132 Q HN 0.575 nan 8.270 nan 0.000 0.425 133 A N 0.420 123.265 122.820 0.041 0.000 1.978 133 A HA -0.191 4.129 4.320 0.000 0.000 0.220 133 A C 2.155 179.762 177.584 0.037 0.000 1.170 133 A CA 1.876 53.933 52.037 0.034 0.000 0.636 133 A CB -0.657 18.359 19.000 0.028 0.000 0.810 133 A HN 0.323 nan 8.150 nan 0.000 0.448 134 T N -0.837 113.743 114.554 0.044 0.000 2.896 134 T HA -0.081 4.269 4.350 0.000 0.000 0.263 134 T C 1.891 176.625 174.700 0.056 0.000 1.050 134 T CA 1.631 63.756 62.100 0.041 0.000 1.140 134 T CB -0.195 68.698 68.868 0.041 0.000 0.877 134 T HN 0.430 nan 8.240 nan 0.000 0.457 135 M N 1.501 121.152 119.600 0.085 0.000 2.132 135 M HA 0.065 4.545 4.480 0.000 0.000 0.263 135 M C 1.912 178.265 176.300 0.087 0.000 1.065 135 M CA 1.549 56.920 55.300 0.119 0.000 1.122 135 M CB -0.359 32.327 32.600 0.144 0.000 1.365 135 M HN -0.035 nan 8.290 nan 0.000 0.411 136 K N -0.665 119.772 120.400 0.061 0.000 2.032 136 K HA -0.192 4.128 4.320 0.000 0.000 0.209 136 K C 2.298 178.923 176.600 0.041 0.000 1.048 136 K CA 1.305 57.620 56.287 0.046 0.000 0.927 136 K CB -0.423 32.097 32.500 0.033 0.000 0.712 136 K HN 0.268 nan 8.250 nan 0.000 0.441 137 R N 1.672 122.192 120.500 0.034 0.000 2.073 137 R HA -0.106 4.234 4.340 0.000 0.000 0.234 137 R C 2.191 178.501 176.300 0.016 0.000 1.134 137 R CA 1.375 57.492 56.100 0.028 0.000 0.952 137 R CB -0.675 29.637 30.300 0.020 0.000 0.850 137 R HN 0.209 nan 8.270 nan 0.000 0.433 138 L N 0.230 121.452 121.223 -0.001 0.000 2.046 138 L HA -0.177 4.163 4.340 0.000 0.000 0.208 138 L C 2.565 179.393 176.870 -0.070 0.000 1.077 138 L CA 1.306 56.111 54.840 -0.058 0.000 0.747 138 L CB -0.324 41.689 42.059 -0.077 0.000 0.896 138 L HN 0.166 nan 8.230 nan 0.000 0.432 139 I N -0.599 119.969 120.570 -0.003 0.000 2.233 139 I HA -0.224 3.946 4.170 0.000 0.000 0.243 139 I C 2.366 178.507 176.117 0.041 0.000 1.093 139 I CA 1.139 62.449 61.300 0.016 0.000 1.380 139 I CB -0.284 37.769 38.000 0.089 0.000 1.067 139 I HN 0.244 nan 8.210 nan 0.000 0.413 140 E N 1.138 121.375 120.200 0.062 0.000 2.153 140 E HA -0.204 4.146 4.350 0.000 0.000 0.194 140 E C 2.235 178.932 176.600 0.160 0.000 0.988 140 E CA 1.237 57.696 56.400 0.097 0.000 0.811 140 E CB -0.174 29.568 29.700 0.071 0.000 0.746 140 E HN 0.507 nan 8.360 nan 0.000 0.466 141 A N 0.790 123.689 122.820 0.132 0.000 2.066 141 A HA -0.110 4.210 4.320 0.000 0.000 0.218 141 A C 2.205 179.962 177.584 0.289 0.000 1.157 141 A CA 1.766 53.938 52.037 0.225 0.000 0.670 141 A CB -0.280 18.791 19.000 0.118 0.000 0.804 141 A HN 0.368 nan 8.150 nan 0.000 0.453 142 T N -5.055 109.546 114.554 0.078 0.000 2.969 142 T HA 0.105 4.455 4.350 0.000 0.000 0.258 142 T C 1.647 176.203 174.700 -0.241 0.000 0.962 142 T CA 0.608 62.627 62.100 -0.135 0.000 0.903 142 T CB -0.237 68.492 68.868 -0.232 0.000 1.177 142 T HN 0.339 nan 8.240 nan 0.000 0.511 143 Q N 1.023 120.798 119.800 -0.041 0.000 2.133 143 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 143 Q C 1.871 177.864 176.000 -0.011 0.000 0.991 143 Q CA 2.336 58.137 55.803 -0.003 0.000 0.867 143 Q CB -0.525 28.264 28.738 0.085 0.000 0.911 143 Q HN 0.827 nan 8.270 nan 0.000 0.417 144 F N -1.258 118.712 119.950 0.033 0.000 2.408 144 F HA 0.057 4.584 4.527 0.000 0.000 0.300 144 F C 1.659 177.465 175.800 0.010 0.000 1.090 144 F CA 0.907 58.926 58.000 0.032 0.000 1.427 144 F CB -0.373 38.642 39.000 0.026 0.000 1.070 144 F HN -0.128 nan 8.300 nan 0.000 0.549 145 S N 0.407 115.674 115.700 -0.722 0.000 2.575 145 S HA 0.246 4.716 4.470 0.000 0.000 0.215 145 S C 0.849 175.294 174.600 -0.258 0.000 0.966 145 S CA -0.263 57.630 58.200 -0.511 0.000 0.911 145 S CB -0.319 62.503 63.200 -0.629 0.000 0.780 145 S HN 0.247 nan 8.310 nan 0.000 0.514 146 M N 1.661 121.151 119.600 -0.184 0.000 2.240 146 M HA 0.301 4.781 4.480 0.000 0.000 0.333 146 M C 0.477 176.669 176.300 -0.179 0.000 1.110 146 M CA -0.237 54.999 55.300 -0.106 0.000 1.173 146 M CB 0.291 32.871 32.600 -0.035 0.000 1.458 146 M HN 0.146 nan 8.290 nan 0.000 0.458 147 A N 1.269 124.003 122.820 -0.143 0.000 2.304 147 A HA 0.321 4.641 4.320 0.000 0.000 0.271 147 A C 0.428 177.910 177.584 -0.171 0.000 1.091 147 A CA -0.559 51.356 52.037 -0.203 0.000 0.812 147 A CB 0.290 19.218 19.000 -0.120 0.000 1.056 147 A HN 0.937 nan 8.150 nan 0.000 0.489 148 H N 0.165 119.259 119.070 0.040 0.000 2.272 148 H HA 0.117 4.673 4.556 0.000 0.000 0.320 148 H C 0.101 175.451 175.328 0.037 0.000 1.072 148 H CA 1.237 57.311 56.048 0.043 0.000 1.458 148 H CB -0.007 29.783 29.762 0.047 0.000 1.456 148 H HN 0.720 nan 8.280 nan 0.000 0.551 149 Q N 1.326 121.235 119.800 0.182 0.000 2.719 149 Q HA 0.159 4.499 4.340 0.000 0.000 0.376 149 Q C -0.811 175.229 176.000 0.067 0.000 0.856 149 Q CA -0.236 55.628 55.803 0.102 0.000 1.038 149 Q CB 1.700 30.491 28.738 0.088 0.000 1.418 149 Q HN 0.288 nan 8.270 nan 0.000 0.395 150 D N 0.630 121.050 120.400 0.032 0.000 2.339 150 D HA 0.023 4.663 4.640 0.000 0.000 0.245 150 D C 1.530 177.814 176.300 -0.027 0.000 1.115 150 D CA -0.037 53.956 54.000 -0.011 0.000 0.917 150 D CB 2.003 42.759 40.800 -0.073 0.000 1.192 150 D HN 0.205 nan 8.370 nan 0.000 0.428 151 V N 2.231 122.128 119.914 -0.028 0.000 2.490 151 V HA -0.117 4.003 4.120 0.000 0.000 0.250 151 V C 1.241 177.292 176.094 -0.072 0.000 1.061 151 V CA 1.062 63.354 62.300 -0.014 0.000 1.064 151 V CB -0.577 31.244 31.823 -0.003 0.000 0.670 151 V HN 0.394 nan 8.190 nan 0.000 0.461 152 R N 1.265 121.620 120.500 -0.241 0.000 3.247 152 R HA 0.196 4.536 4.340 0.000 0.000 0.212 152 R C 1.279 177.120 176.300 -0.765 0.000 1.604 152 R CA 0.234 55.931 56.100 -0.671 0.000 1.279 152 R CB -0.387 29.484 30.300 -0.714 0.000 1.277 152 R HN 0.823 nan 8.270 nan 0.000 0.669 153 Y N 0.449 120.478 120.300 -0.452 0.000 2.298 153 Y HA -0.326 4.224 4.550 0.000 0.000 0.287 153 Y C 1.415 177.219 175.900 -0.160 0.000 1.164 153 Y CA 0.926 58.892 58.100 -0.224 0.000 1.229 153 Y CB -0.682 37.732 38.460 -0.076 0.000 0.977 153 Y HN 0.474 nan 8.280 nan 0.000 0.538 154 Y N -0.501 119.370 120.300 -0.715 0.000 2.680 154 Y HA 0.165 4.715 4.550 0.000 0.000 0.303 154 Y C 1.325 177.167 175.900 -0.096 0.000 1.166 154 Y CA -0.049 57.808 58.100 -0.406 0.000 1.344 154 Y CB -1.003 37.156 38.460 -0.502 0.000 1.002 154 Y HN 0.230 nan 8.280 nan 0.000 0.537 155 L N 0.382 121.489 121.223 -0.194 0.000 2.607 155 L HA 0.144 4.484 4.340 0.000 0.000 0.228 155 L C 0.176 177.055 176.870 0.016 0.000 1.123 155 L CA 0.179 54.989 54.840 -0.051 0.000 0.890 155 L CB -0.258 41.672 42.059 -0.215 0.000 1.103 155 L HN 0.240 nan 8.230 nan 0.000 0.468 156 N N 0.987 119.701 118.700 0.024 0.000 2.843 156 N HA 0.275 5.015 4.740 0.000 0.000 0.284 156 N C 0.363 175.936 175.510 0.105 0.000 1.274 156 N CA -0.160 52.927 53.050 0.061 0.000 1.045 156 N CB 0.429 38.963 38.487 0.079 0.000 1.370 156 N HN 0.286 nan 8.380 nan 0.000 0.525 157 G N 0.052 108.926 108.800 0.124 0.000 2.490 157 G HA2 0.404 4.364 3.960 0.000 0.000 0.308 157 G HA3 0.404 4.364 3.960 0.000 0.000 0.308 157 G C -1.903 173.075 174.900 0.129 0.000 1.286 157 G CA -0.708 44.474 45.100 0.136 0.000 0.825 157 G HN 0.138 nan 8.290 nan 0.000 0.479 158 M N 0.690 120.356 119.600 0.110 0.000 2.327 158 M HA 0.674 5.154 4.480 0.000 0.000 0.298 158 M C -1.474 174.766 176.300 -0.101 0.000 1.065 158 M CA -0.918 54.372 55.300 -0.017 0.000 0.916 158 M CB 2.028 34.651 32.600 0.038 0.000 1.630 158 M HN 0.578 nan 8.290 nan 0.000 0.442 159 L N 4.642 125.534 121.223 -0.552 0.000 2.367 159 L HA 0.441 4.781 4.340 0.000 0.000 0.275 159 L C -1.814 174.819 176.870 -0.396 0.000 1.129 159 L CA 0.732 55.218 54.840 -0.590 0.000 0.839 159 L CB 0.381 41.715 42.059 -1.208 0.000 1.133 159 L HN 0.602 nan 8.230 nan 0.000 0.453 160 F N 4.365 124.199 119.950 -0.193 0.000 2.403 160 F HA 0.442 4.969 4.527 0.000 0.000 0.355 160 F C 0.114 175.881 175.800 -0.055 0.000 1.119 160 F CA -0.474 57.468 58.000 -0.097 0.000 1.007 160 F CB 1.239 40.238 39.000 -0.001 0.000 1.194 160 F HN 0.485 nan 8.300 nan 0.000 0.443 161 E N 2.249 122.444 120.200 -0.008 0.000 2.199 161 E HA 0.515 4.865 4.350 0.000 0.000 0.269 161 E C -1.075 175.531 176.600 0.010 0.000 0.899 161 E CA -0.656 55.762 56.400 0.030 0.000 0.772 161 E CB 1.729 31.428 29.700 -0.003 0.000 1.155 161 E HN 0.582 nan 8.360 nan 0.000 0.408 162 T N 1.102 115.688 114.554 0.054 0.000 2.855 162 T HA 0.563 4.913 4.350 0.000 0.000 0.281 162 T C -0.412 174.300 174.700 0.021 0.000 1.007 162 T CA -0.841 61.256 62.100 -0.005 0.000 1.009 162 T CB 1.621 70.501 68.868 0.019 0.000 0.983 162 T HN 0.517 nan 8.240 nan 0.000 0.455 163 E N 1.375 121.568 120.200 -0.012 0.000 2.406 163 E HA 0.460 4.810 4.350 0.000 0.000 0.297 163 E C 0.574 177.166 176.600 -0.013 0.000 0.917 163 E CA -0.042 56.360 56.400 0.003 0.000 0.795 163 E CB 0.816 30.523 29.700 0.012 0.000 1.285 163 E HN 1.218 nan 8.360 nan 0.000 0.400 164 G N 4.379 113.176 108.800 -0.004 0.000 2.591 164 G HA2 -0.365 3.595 3.960 0.000 0.000 0.298 164 G HA3 -0.365 3.595 3.960 0.000 0.000 0.298 164 G C 0.437 175.324 174.900 -0.021 0.000 1.195 164 G CA 0.579 45.673 45.100 -0.009 0.000 0.989 164 G HN 0.627 nan 8.290 nan 0.000 0.551 165 E N 1.651 121.833 120.200 -0.031 0.000 2.499 165 E HA 0.224 4.574 4.350 0.000 0.000 0.199 165 E C 0.242 176.796 176.600 -0.076 0.000 1.016 165 E CA -0.022 56.352 56.400 -0.045 0.000 0.933 165 E CB 0.395 30.078 29.700 -0.028 0.000 1.050 165 E HN 0.553 nan 8.360 nan 0.000 0.462 166 E N 1.169 121.321 120.200 -0.081 0.000 2.214 166 E HA 0.366 4.716 4.350 0.000 0.000 0.274 166 E C -1.048 175.459 176.600 -0.155 0.000 0.977 166 E CA -0.851 55.487 56.400 -0.103 0.000 0.827 166 E CB 2.057 31.713 29.700 -0.073 0.000 1.130 166 E HN -0.080 nan 8.360 nan 0.000 0.394 167 L N 2.651 123.761 121.223 -0.188 0.000 2.341 167 L HA 0.474 4.814 4.340 0.000 0.000 0.278 167 L C -0.922 175.841 176.870 -0.177 0.000 1.005 167 L CA -0.304 54.398 54.840 -0.230 0.000 0.818 167 L CB 1.347 43.214 42.059 -0.320 0.000 1.259 167 L HN 0.509 nan 8.230 nan 0.000 0.418 168 R N 2.213 122.599 120.500 -0.189 0.000 2.744 168 R HA 0.824 5.164 4.340 0.000 0.000 0.279 168 R C -1.333 174.725 176.300 -0.403 0.000 0.977 168 R CA -0.221 55.723 56.100 -0.259 0.000 0.906 168 R CB 1.829 31.992 30.300 -0.228 0.000 1.197 168 R HN 0.810 nan 8.270 nan 0.000 0.463 169 T N -0.147 114.112 114.554 -0.491 0.000 2.856 169 T HA 0.686 5.036 4.350 0.000 0.000 0.283 169 T C -0.706 173.647 174.700 -0.579 0.000 1.008 169 T CA -0.692 61.007 62.100 -0.668 0.000 0.997 169 T CB 1.803 70.239 68.868 -0.719 0.000 0.992 169 T HN 0.232 nan 8.240 nan 0.000 0.454 170 V N 0.802 120.343 119.914 -0.621 0.000 2.888 170 V HA 0.897 5.017 4.120 0.000 0.000 0.309 170 V C -0.392 175.474 176.094 -0.381 0.000 1.114 170 V CA -0.991 60.989 62.300 -0.535 0.000 0.940 170 V CB 1.672 33.097 31.823 -0.663 0.000 1.021 170 V HN 1.437 nan 8.190 nan 0.000 0.426 171 A N 2.173 124.897 122.820 -0.160 0.000 2.486 171 A HA 0.967 5.287 4.320 0.000 0.000 0.300 171 A C -0.656 176.939 177.584 0.017 0.000 1.048 171 A CA -0.513 51.518 52.037 -0.010 0.000 0.696 171 A CB 2.349 21.253 19.000 -0.160 0.000 1.278 171 A HN 0.938 nan 8.150 nan 0.000 0.405 172 T N -0.153 114.442 114.554 0.070 0.000 2.840 172 T HA 0.506 4.856 4.350 0.000 0.000 0.317 172 T C -1.447 173.175 174.700 -0.130 0.000 1.401 172 T CA 0.215 62.268 62.100 -0.079 0.000 1.028 172 T CB 1.468 70.280 68.868 -0.095 0.000 1.317 172 T HN 0.842 nan 8.240 nan 0.000 0.495 173 D N 0.446 120.742 120.400 -0.173 0.000 2.479 173 D HA 0.354 4.994 4.640 0.000 0.000 0.218 173 D C 1.406 177.556 176.300 -0.251 0.000 1.177 173 D CA 0.609 54.509 54.000 -0.167 0.000 0.830 173 D CB 0.043 40.779 40.800 -0.107 0.000 1.014 173 D HN 1.131 nan 8.370 nan 0.000 0.503 174 G N 0.435 109.059 108.800 -0.293 0.000 2.217 174 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 174 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 174 G C 0.927 175.528 174.900 -0.500 0.000 0.990 174 G CA 0.407 45.263 45.100 -0.407 0.000 0.627 174 G HN 0.476 nan 8.290 nan 0.000 0.522 175 H N -0.140 118.872 119.070 -0.097 0.000 2.927 175 H HA 0.255 4.811 4.556 0.000 0.000 0.255 175 H C 1.389 176.599 175.328 -0.197 0.000 0.974 175 H CA 1.397 57.400 56.048 -0.075 0.000 1.199 175 H CB 0.861 30.643 29.762 0.033 0.000 1.447 175 H HN 0.716 nan 8.280 nan 0.000 0.467 176 R N 0.364 120.723 120.500 -0.235 0.000 2.740 176 R HA 0.631 4.971 4.340 0.000 0.000 0.273 176 R C -1.617 174.575 176.300 -0.180 0.000 0.998 176 R CA -0.754 55.195 56.100 -0.251 0.000 0.900 176 R CB 1.861 31.863 30.300 -0.498 0.000 1.223 176 R HN 0.054 nan 8.270 nan 0.000 0.466 177 L N 0.407 121.568 121.223 -0.103 0.000 2.393 177 L HA 0.970 5.310 4.340 0.000 0.000 0.260 177 L C -1.412 175.396 176.870 -0.103 0.000 1.002 177 L CA -0.801 53.979 54.840 -0.100 0.000 0.818 177 L CB 2.435 44.465 42.059 -0.050 0.000 1.369 177 L HN 1.022 nan 8.230 nan 0.000 0.412 178 A N 3.374 126.077 122.820 -0.195 0.000 2.393 178 A HA 0.772 5.092 4.320 0.000 0.000 0.306 178 A C -1.763 175.596 177.584 -0.375 0.000 1.050 178 A CA -0.503 51.342 52.037 -0.321 0.000 0.724 178 A CB 1.990 20.826 19.000 -0.274 0.000 1.248 178 A HN 0.766 nan 8.150 nan 0.000 0.424 179 V N 1.855 121.483 119.914 -0.477 0.000 2.760 179 V HA 0.717 4.837 4.120 0.000 0.000 0.309 179 V C -1.256 174.603 176.094 -0.392 0.000 1.077 179 V CA -0.391 61.651 62.300 -0.431 0.000 0.910 179 V CB 1.419 33.002 31.823 -0.400 0.000 1.008 179 V HN 1.574 nan 8.190 nan 0.000 0.424 180 C N 5.291 124.391 119.300 -0.333 0.000 2.535 180 C HA 0.879 5.339 4.460 0.000 0.000 0.319 180 C C -0.194 174.667 174.990 -0.215 0.000 1.171 180 C CA -0.041 58.835 59.018 -0.237 0.000 1.394 180 C CB 1.084 28.715 27.740 -0.181 0.000 1.990 180 C HN 1.020 nan 8.230 nan 0.000 0.466 181 S N 6.282 121.888 115.700 -0.155 0.000 2.513 181 S HA 0.855 5.325 4.470 0.000 0.000 0.299 181 S C -0.912 173.632 174.600 -0.095 0.000 1.087 181 S CA -0.597 57.525 58.200 -0.131 0.000 1.012 181 S CB 1.564 64.702 63.200 -0.103 0.000 1.044 181 S HN 0.767 nan 8.310 nan 0.000 0.485 182 M N 3.933 123.477 119.600 -0.093 0.000 2.324 182 M HA 0.415 4.895 4.480 0.000 0.000 0.288 182 M C -2.965 173.292 176.300 -0.071 0.000 1.097 182 M CA -2.414 52.845 55.300 -0.068 0.000 0.928 182 M CB 1.894 34.461 32.600 -0.056 0.000 1.648 182 M HN 0.292 nan 8.290 nan 0.000 0.460 183 P HA 0.347 nan 4.420 nan 0.000 0.281 183 P C 0.035 177.307 177.300 -0.047 0.000 1.252 183 P CA -0.218 62.852 63.100 -0.051 0.000 0.778 183 P CB 0.596 32.276 31.700 -0.033 0.000 0.895 184 I N -1.282 119.252 120.570 -0.059 0.000 3.856 184 I HA 0.418 4.588 4.170 0.000 0.000 0.330 184 I C 1.004 177.112 176.117 -0.015 0.000 1.546 184 I CA -0.504 60.772 61.300 -0.040 0.000 1.132 184 I CB -0.366 37.590 38.000 -0.073 0.000 1.157 184 I HN 0.484 nan 8.210 nan 0.000 0.440 185 G N 1.741 110.532 108.800 -0.014 0.000 2.296 185 G HA2 -0.293 3.667 3.960 0.000 0.000 0.282 185 G HA3 -0.293 3.667 3.960 0.000 0.000 0.282 185 G C -0.117 174.788 174.900 0.008 0.000 1.014 185 G CA 0.603 45.702 45.100 -0.001 0.000 0.812 185 G HN 0.691 nan 8.290 nan 0.000 0.508 186 Q N -0.742 119.059 119.800 0.003 0.000 2.331 186 Q HA 0.558 4.898 4.340 0.000 0.000 0.272 186 Q C -0.248 175.759 176.000 0.011 0.000 1.062 186 Q CA -0.544 55.271 55.803 0.021 0.000 0.806 186 Q CB 2.017 30.787 28.738 0.053 0.000 1.312 186 Q HN 0.220 nan 8.270 nan 0.000 0.431 187 S N 2.782 118.494 115.700 0.021 0.000 2.488 187 S HA 0.397 4.867 4.470 0.000 0.000 0.278 187 S C -0.624 173.996 174.600 0.033 0.000 1.259 187 S CA -0.183 58.028 58.200 0.019 0.000 1.061 187 S CB -0.145 63.068 63.200 0.021 0.000 0.910 187 S HN 0.404 nan 8.310 nan 0.000 0.491 188 L N 6.809 128.047 121.223 0.025 0.000 2.341 188 L HA 0.654 4.994 4.340 0.000 0.000 0.267 188 L C -2.026 174.877 176.870 0.055 0.000 1.009 188 L CA -2.276 52.592 54.840 0.047 0.000 0.819 188 L CB 1.874 43.940 42.059 0.012 0.000 1.323 188 L HN 0.470 nan 8.230 nan 0.000 0.425 189 P HA 0.172 nan 4.420 nan 0.000 0.281 189 P C -0.836 176.531 177.300 0.112 0.000 1.249 189 P CA -0.482 62.675 63.100 0.095 0.000 0.810 189 P CB 1.266 33.040 31.700 0.123 0.000 1.008 190 S N 1.803 117.557 115.700 0.089 0.000 2.465 190 S HA 0.194 4.664 4.470 0.000 0.000 0.280 190 S C 0.021 174.696 174.600 0.125 0.000 1.232 190 S CA 0.150 58.399 58.200 0.081 0.000 1.066 190 S CB -0.729 62.493 63.200 0.037 0.000 0.929 190 S HN 0.495 nan 8.310 nan 0.000 0.494 191 H N 1.120 120.217 119.070 0.045 0.000 3.046 191 H HA 0.518 5.074 4.556 0.000 0.000 0.361 191 H C -1.387 173.977 175.328 0.060 0.000 1.235 191 H CA -0.436 55.645 56.048 0.056 0.000 1.146 191 H CB 2.024 31.833 29.762 0.078 0.000 1.859 191 H HN 0.554 nan 8.280 nan 0.000 0.548 192 S N 2.006 117.823 115.700 0.195 0.000 2.546 192 S HA 0.542 5.012 4.470 0.000 0.000 0.272 192 S C -0.744 173.977 174.600 0.202 0.000 1.140 192 S CA -0.606 57.699 58.200 0.174 0.000 0.920 192 S CB 1.865 65.106 63.200 0.069 0.000 1.083 192 S HN 0.591 nan 8.310 nan 0.000 0.476 193 V N -0.155 119.871 119.914 0.186 0.000 3.159 193 V HA 0.730 4.850 4.120 0.000 0.000 0.308 193 V C -1.334 174.826 176.094 0.109 0.000 1.190 193 V CA -1.036 61.351 62.300 0.145 0.000 1.037 193 V CB 1.659 33.563 31.823 0.135 0.000 1.060 193 V HN 0.844 nan 8.190 nan 0.000 0.437 194 I N 1.941 122.569 120.570 0.098 0.000 2.362 194 I HA 0.521 4.691 4.170 0.000 0.000 0.289 194 I C -0.535 175.646 176.117 0.107 0.000 0.994 194 I CA -0.933 60.432 61.300 0.108 0.000 1.158 194 I CB 1.914 40.010 38.000 0.159 0.000 1.315 194 I HN 0.448 nan 8.210 nan 0.000 0.451 195 V N 8.688 128.685 119.914 0.137 0.000 2.465 195 V HA 0.284 4.404 4.120 0.000 0.000 0.279 195 V C -1.839 174.326 176.094 0.118 0.000 1.045 195 V CA -1.645 60.705 62.300 0.083 0.000 0.938 195 V CB 1.203 33.039 31.823 0.022 0.000 0.986 195 V HN 0.580 nan 8.190 nan 0.000 0.467 196 P HA 0.054 nan 4.420 nan 0.000 0.269 196 P C 0.638 178.007 177.300 0.115 0.000 1.215 196 P CA -0.169 62.997 63.100 0.109 0.000 0.780 196 P CB 1.014 32.768 31.700 0.090 0.000 0.898 197 R N 2.947 123.513 120.500 0.110 0.000 2.112 197 R HA -0.210 4.130 4.340 0.000 0.000 0.242 197 R C 1.878 178.234 176.300 0.093 0.000 1.137 197 R CA 2.081 58.243 56.100 0.104 0.000 0.944 197 R CB -0.327 30.037 30.300 0.106 0.000 0.857 197 R HN 0.407 nan 8.270 nan 0.000 0.435 198 K N -0.853 119.602 120.400 0.091 0.000 2.209 198 K HA -0.071 4.249 4.320 0.000 0.000 0.204 198 K C 2.043 178.701 176.600 0.096 0.000 1.048 198 K CA 1.186 57.522 56.287 0.082 0.000 0.940 198 K CB -0.153 32.397 32.500 0.082 0.000 0.729 198 K HN 0.454 nan 8.250 nan 0.000 0.451 199 G N 1.049 109.935 108.800 0.144 0.000 2.403 199 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 199 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 199 G C 1.584 176.535 174.900 0.084 0.000 1.154 199 G CA 0.353 45.597 45.100 0.239 0.000 0.784 199 G HN 0.065 nan 8.290 nan 0.000 0.538 200 V N 1.008 120.972 119.914 0.084 0.000 2.343 200 V HA -0.152 3.968 4.120 0.000 0.000 0.247 200 V C 2.763 178.859 176.094 0.003 0.000 1.051 200 V CA 1.386 63.733 62.300 0.079 0.000 1.036 200 V CB -0.362 31.540 31.823 0.132 0.000 0.654 200 V HN 0.265 nan 8.190 nan 0.000 0.451 201 I N -0.158 120.410 120.570 -0.004 0.000 2.179 201 I HA -0.169 4.001 4.170 0.000 0.000 0.242 201 I C 2.512 178.551 176.117 -0.130 0.000 1.088 201 I CA 1.428 62.707 61.300 -0.035 0.000 1.357 201 I CB -0.713 37.284 38.000 -0.006 0.000 1.051 201 I HN 0.262 nan 8.210 nan 0.000 0.409 202 E N -0.126 119.940 120.200 -0.223 0.000 2.110 202 E HA -0.197 4.153 4.350 0.000 0.000 0.193 202 E C 2.205 178.429 176.600 -0.626 0.000 0.988 202 E CA 0.932 57.061 56.400 -0.453 0.000 0.804 202 E CB -0.527 28.788 29.700 -0.642 0.000 0.745 202 E HN 0.311 nan 8.360 nan 0.000 0.458 203 L N 0.457 121.330 121.223 -0.583 0.000 2.017 203 L HA -0.135 4.205 4.340 0.000 0.000 0.208 203 L C 2.353 179.101 176.870 -0.204 0.000 1.073 203 L CA 1.592 56.190 54.840 -0.403 0.000 0.745 203 L CB -0.562 41.392 42.059 -0.174 0.000 0.894 203 L HN 0.088 nan 8.230 nan 0.000 0.432 204 M N -0.519 119.004 119.600 -0.129 0.000 2.159 204 M HA -0.196 4.284 4.480 0.000 0.000 0.263 204 M C 2.433 178.675 176.300 -0.097 0.000 1.063 204 M CA 1.642 56.902 55.300 -0.066 0.000 1.110 204 M CB -0.496 32.089 32.600 -0.026 0.000 1.374 204 M HN 0.236 nan 8.290 nan 0.000 0.411 205 R N 0.078 120.492 120.500 -0.142 0.000 2.189 205 R HA -0.124 4.216 4.340 0.000 0.000 0.223 205 R C 2.000 178.190 176.300 -0.184 0.000 1.092 205 R CA 1.569 57.582 56.100 -0.145 0.000 0.989 205 R CB -0.371 29.837 30.300 -0.153 0.000 0.876 205 R HN 0.655 nan 8.270 nan 0.000 0.457 206 M N -0.236 119.232 119.600 -0.221 0.000 2.595 206 M HA 0.108 4.588 4.480 0.000 0.000 0.248 206 M C -0.530 175.671 176.300 -0.165 0.000 1.119 206 M CA 0.585 55.738 55.300 -0.245 0.000 1.079 206 M CB 0.336 32.792 32.600 -0.240 0.000 1.472 206 M HN -0.156 nan 8.290 nan 0.000 0.501 207 L N 3.568 124.728 121.223 -0.105 0.000 2.283 207 L HA 0.187 4.527 4.340 0.000 0.000 0.287 207 L C 0.221 177.059 176.870 -0.052 0.000 1.073 207 L CA 0.236 55.044 54.840 -0.053 0.000 0.822 207 L CB 0.178 42.225 42.059 -0.021 0.000 1.186 207 L HN 0.356 nan 8.230 nan 0.000 0.436 208 D N 0.465 120.839 120.400 -0.042 0.000 2.349 208 D HA 0.087 4.728 4.640 0.000 0.000 0.224 208 D C 1.273 177.568 176.300 -0.007 0.000 1.029 208 D CA 0.618 54.600 54.000 -0.030 0.000 0.879 208 D CB 0.308 41.096 40.800 -0.020 0.000 0.906 208 D HN 0.726 nan 8.370 nan 0.000 0.528 209 G N -0.875 107.925 108.800 0.000 0.000 2.137 209 G HA2 -0.110 3.850 3.960 0.000 0.000 0.237 209 G HA3 -0.110 3.850 3.960 0.000 0.000 0.237 209 G C 0.543 175.452 174.900 0.015 0.000 1.002 209 G CA -0.029 45.076 45.100 0.008 0.000 0.702 209 G HN 0.791 nan 8.290 nan 0.000 0.515 210 G N -1.166 107.645 108.800 0.019 0.000 2.583 210 G HA2 0.540 4.500 3.960 0.000 0.000 0.280 210 G HA3 0.540 4.500 3.960 0.000 0.000 0.280 210 G C 0.501 175.417 174.900 0.027 0.000 1.376 210 G CA 0.403 45.517 45.100 0.024 0.000 1.043 210 G HN 0.043 nan 8.290 nan 0.000 0.538 211 D N -0.182 120.234 120.400 0.027 0.000 2.323 211 D HA -0.029 4.611 4.640 0.000 0.000 0.209 211 D C 0.347 176.667 176.300 0.032 0.000 0.973 211 D CA 0.149 54.166 54.000 0.027 0.000 0.874 211 D CB 0.007 40.821 40.800 0.023 0.000 0.930 211 D HN 0.134 nan 8.370 nan 0.000 0.521 212 N N 3.293 122.015 118.700 0.038 0.000 2.365 212 N HA 0.001 4.741 4.740 0.000 0.000 0.265 212 N C -2.175 173.365 175.510 0.050 0.000 1.288 212 N CA -0.091 52.986 53.050 0.045 0.000 0.869 212 N CB 0.634 39.156 38.487 0.059 0.000 1.071 212 N HN 0.176 nan 8.380 nan 0.000 0.480 213 P HA 0.109 nan 4.420 nan 0.000 0.276 213 P C -0.457 176.884 177.300 0.069 0.000 1.252 213 P CA -0.610 62.523 63.100 0.056 0.000 0.802 213 P CB 0.984 32.712 31.700 0.047 0.000 1.035 214 L N 1.937 123.209 121.223 0.082 0.000 2.307 214 L HA 0.575 4.915 4.340 0.000 0.000 0.284 214 L C -0.168 176.751 176.870 0.082 0.000 1.023 214 L CA -0.678 54.218 54.840 0.093 0.000 0.810 214 L CB 0.909 43.029 42.059 0.103 0.000 1.231 214 L HN 0.253 nan 8.230 nan 0.000 0.423 215 R N 4.267 124.811 120.500 0.075 0.000 2.343 215 R HA 0.712 5.052 4.340 0.000 0.000 0.320 215 R C -1.893 174.409 176.300 0.003 0.000 0.956 215 R CA -0.558 55.548 56.100 0.010 0.000 0.836 215 R CB 1.094 31.367 30.300 -0.046 0.000 1.151 215 R HN 0.465 nan 8.270 nan 0.000 0.450 216 V N 5.149 124.914 119.914 -0.249 0.000 2.513 216 V HA 0.505 4.625 4.120 0.000 0.000 0.299 216 V C -0.319 175.525 176.094 -0.416 0.000 1.035 216 V CA -0.713 61.355 62.300 -0.387 0.000 0.889 216 V CB 1.816 33.180 31.823 -0.764 0.000 0.988 216 V HN 0.715 nan 8.190 nan 0.000 0.440 217 Q N 3.929 123.635 119.800 -0.156 0.000 2.321 217 Q HA 0.660 5.000 4.340 0.000 0.000 0.270 217 Q C -1.398 174.645 176.000 0.072 0.000 1.032 217 Q CA -0.417 55.363 55.803 -0.037 0.000 0.784 217 Q CB 2.970 31.752 28.738 0.072 0.000 1.264 217 Q HN 0.651 nan 8.270 nan 0.000 0.448 218 I N 1.520 122.104 120.570 0.022 0.000 2.406 218 I HA 0.548 4.718 4.170 0.000 0.000 0.290 218 I C 0.383 176.524 176.117 0.040 0.000 0.999 218 I CA -0.601 60.684 61.300 -0.024 0.000 1.124 218 I CB 1.841 39.766 38.000 -0.124 0.000 1.289 218 I HN 0.663 nan 8.210 nan 0.000 0.441 219 G N 2.197 110.973 108.800 -0.040 0.000 2.795 219 G HA2 0.332 4.292 3.960 0.000 0.000 0.267 219 G HA3 0.332 4.292 3.960 0.000 0.000 0.267 219 G C 0.819 175.687 174.900 -0.053 0.000 1.362 219 G CA 0.047 45.172 45.100 0.042 0.000 1.048 219 G HN 0.605 nan 8.290 nan 0.000 0.547 220 S N -1.236 114.469 115.700 0.008 0.000 2.402 220 S HA -0.071 4.399 4.470 0.000 0.000 0.229 220 S C 1.181 175.752 174.600 -0.049 0.000 1.021 220 S CA 1.433 59.651 58.200 0.030 0.000 0.974 220 S CB -0.144 63.086 63.200 0.051 0.000 0.800 220 S HN 0.535 nan 8.310 nan 0.000 0.484 221 N N 0.712 119.308 118.700 -0.174 0.000 2.184 221 N HA 0.358 5.098 4.740 0.000 0.000 0.234 221 N C -1.131 174.146 175.510 -0.389 0.000 1.282 221 N CA -0.339 52.585 53.050 -0.209 0.000 0.877 221 N CB 0.649 39.045 38.487 -0.151 0.000 1.184 221 N HN 0.354 nan 8.380 nan 0.000 0.510 222 N N 0.176 118.484 118.700 -0.653 0.000 2.610 222 N HA 0.547 5.287 4.740 0.000 0.000 0.264 222 N C -1.886 173.126 175.510 -0.830 0.000 1.348 222 N CA -0.698 51.805 53.050 -0.912 0.000 0.819 222 N CB 2.370 39.829 38.487 -1.713 0.000 1.521 222 N HN -0.067 nan 8.380 nan 0.000 0.497 223 I N -0.133 120.098 120.570 -0.565 0.000 2.686 223 I HA 0.520 4.690 4.170 0.000 0.000 0.295 223 I C -1.464 174.580 176.117 -0.122 0.000 1.114 223 I CA -0.678 60.454 61.300 -0.280 0.000 1.038 223 I CB 1.710 39.572 38.000 -0.231 0.000 1.238 223 I HN 0.472 nan 8.210 nan 0.000 0.420 224 R N 5.771 126.318 120.500 0.078 0.000 2.621 224 R HA 0.862 5.202 4.340 0.000 0.000 0.292 224 R C -1.866 174.421 176.300 -0.021 0.000 0.969 224 R CA -0.582 55.541 56.100 0.039 0.000 0.887 224 R CB 2.058 32.457 30.300 0.165 0.000 1.180 224 R HN 0.698 nan 8.270 nan 0.000 0.450 225 A N 4.132 126.925 122.820 -0.046 0.000 2.343 225 A HA 0.468 4.788 4.320 0.000 0.000 0.308 225 A C -1.417 176.135 177.584 -0.053 0.000 1.092 225 A CA -0.698 51.350 52.037 0.019 0.000 0.751 225 A CB 1.024 20.091 19.000 0.111 0.000 1.203 225 A HN 0.832 nan 8.150 nan 0.000 0.452 226 H N 1.504 120.601 119.070 0.046 0.000 2.481 226 H HA 0.556 5.112 4.556 0.000 0.000 0.333 226 H C -1.233 174.134 175.328 0.065 0.000 1.066 226 H CA -0.506 55.574 56.048 0.054 0.000 1.209 226 H CB 1.848 31.615 29.762 0.009 0.000 1.445 226 H HN 0.359 nan 8.280 nan 0.000 0.488 227 V N 2.577 122.616 119.914 0.209 0.000 2.532 227 V HA 0.378 4.498 4.120 0.000 0.000 0.294 227 V C 0.848 177.067 176.094 0.208 0.000 1.036 227 V CA -0.126 62.277 62.300 0.172 0.000 0.876 227 V CB 1.138 33.042 31.823 0.135 0.000 1.012 227 V HN 1.197 nan 8.190 nan 0.000 0.432 228 G N 4.391 113.273 108.800 0.138 0.000 2.622 228 G HA2 -0.255 3.705 3.960 0.000 0.000 0.307 228 G HA3 -0.255 3.705 3.960 0.000 0.000 0.307 228 G C 0.193 175.117 174.900 0.039 0.000 1.226 228 G CA 0.726 45.886 45.100 0.101 0.000 0.997 228 G HN 0.681 nan 8.290 nan 0.000 0.551 229 D N 0.946 121.295 120.400 -0.084 0.000 2.491 229 D HA 0.412 5.052 4.640 0.000 0.000 0.228 229 D C -0.251 175.779 176.300 -0.451 0.000 1.183 229 D CA 0.292 54.132 54.000 -0.267 0.000 0.827 229 D CB 0.008 40.588 40.800 -0.365 0.000 0.989 229 D HN 0.123 nan 8.370 nan 0.000 0.494 230 F N 0.566 120.522 119.950 0.010 0.000 2.495 230 F HA 0.499 5.026 4.527 0.000 0.000 0.327 230 F C 0.328 176.133 175.800 0.008 0.000 1.103 230 F CA -0.849 57.155 58.000 0.007 0.000 0.949 230 F CB 2.005 41.008 39.000 0.005 0.000 1.142 230 F HN -0.277 nan 8.300 nan 0.000 0.457 231 I N 3.794 124.464 120.570 0.167 0.000 2.468 231 I HA 0.255 4.425 4.170 0.000 0.000 0.285 231 I C -1.419 174.746 176.117 0.081 0.000 1.039 231 I CA -0.656 60.644 61.300 -0.000 0.000 1.074 231 I CB 1.901 39.832 38.000 -0.116 0.000 1.228 231 I HN 0.405 nan 8.210 nan 0.000 0.436 232 F N 5.971 125.868 119.950 -0.089 0.000 2.436 232 F HA 0.668 5.195 4.527 0.000 0.000 0.340 232 F C -0.447 175.319 175.800 -0.056 0.000 1.113 232 F CA -0.091 57.879 58.000 -0.050 0.000 1.022 232 F CB 1.636 40.608 39.000 -0.046 0.000 1.128 232 F HN 0.283 nan 8.300 nan 0.000 0.466 233 T N 4.225 118.259 114.554 -0.867 0.000 2.886 233 T HA 0.556 4.906 4.350 0.000 0.000 0.292 233 T C -1.262 172.883 174.700 -0.926 0.000 1.012 233 T CA -0.774 60.929 62.100 -0.661 0.000 0.982 233 T CB 1.571 70.337 68.868 -0.171 0.000 1.018 233 T HN 0.620 nan 8.240 nan 0.000 0.451 234 S N 1.642 116.934 115.700 -0.679 0.000 2.546 234 S HA 0.547 5.017 4.470 0.000 0.000 0.274 234 S C -0.932 173.477 174.600 -0.318 0.000 1.121 234 S CA -0.919 57.008 58.200 -0.455 0.000 0.887 234 S CB 1.037 64.047 63.200 -0.316 0.000 1.094 234 S HN 0.573 nan 8.310 nan 0.000 0.474 235 K N 2.122 122.389 120.400 -0.223 0.000 2.219 235 K HA 0.421 4.741 4.320 0.000 0.000 0.258 235 K C -0.493 176.017 176.600 -0.151 0.000 1.008 235 K CA -0.273 55.890 56.287 -0.208 0.000 0.928 235 K CB 0.403 32.825 32.500 -0.130 0.000 0.983 235 K HN 0.505 nan 8.250 nan 0.000 0.484 236 L N 1.193 122.331 121.223 -0.141 0.000 2.352 236 L HA 0.311 4.651 4.340 0.000 0.000 0.269 236 L C -0.240 176.634 176.870 0.008 0.000 1.034 236 L CA -1.259 53.541 54.840 -0.066 0.000 0.806 236 L CB 1.615 43.627 42.059 -0.078 0.000 1.244 236 L HN 0.270 nan 8.230 nan 0.000 0.447 237 V N 0.615 120.573 119.914 0.073 0.000 2.521 237 V HA -0.034 4.086 4.120 0.000 0.000 0.286 237 V C 0.012 176.208 176.094 0.170 0.000 1.034 237 V CA -0.067 62.325 62.300 0.154 0.000 1.045 237 V CB 1.001 32.951 31.823 0.212 0.000 0.974 237 V HN 0.632 nan 8.190 nan 0.000 0.480 238 D N 4.293 124.812 120.400 0.199 0.000 2.551 238 D HA 0.485 5.125 4.640 0.000 0.000 0.223 238 D C 0.320 176.808 176.300 0.313 0.000 1.144 238 D CA 0.673 54.781 54.000 0.180 0.000 1.025 238 D CB -0.136 40.727 40.800 0.105 0.000 1.085 238 D HN 0.765 nan 8.370 nan 0.000 0.506 239 G N 1.569 110.506 108.800 0.228 0.000 2.548 239 G HA2 0.473 4.433 3.960 0.000 0.000 0.301 239 G HA3 0.473 4.433 3.960 0.000 0.000 0.301 239 G C -1.116 173.789 174.900 0.009 0.000 1.349 239 G CA -0.990 44.198 45.100 0.148 0.000 0.792 239 G HN 0.226 nan 8.290 nan 0.000 0.481 240 R N -0.787 119.608 120.500 -0.175 0.000 2.711 240 R HA 0.563 4.903 4.340 0.000 0.000 0.284 240 R C -1.351 174.761 176.300 -0.313 0.000 0.968 240 R CA -0.658 55.336 56.100 -0.178 0.000 0.924 240 R CB 2.458 32.647 30.300 -0.185 0.000 1.162 240 R HN 0.385 nan 8.270 nan 0.000 0.465 241 F N 3.298 123.113 119.950 -0.226 0.000 2.377 241 F HA 0.392 4.919 4.527 -0.000 0.000 0.328 241 F C -1.468 174.242 175.800 -0.150 0.000 1.094 241 F CA -1.916 55.993 58.000 -0.151 0.000 1.093 241 F CB 0.705 39.694 39.000 -0.019 0.000 1.214 241 F HN 0.384 nan 8.300 nan 0.000 0.518 242 P HA 0.004 nan 4.420 nan 0.000 0.270 242 P C -1.111 176.175 177.300 -0.025 0.000 1.223 242 P CA -0.223 62.695 63.100 -0.303 0.000 0.785 242 P CB 0.490 31.954 31.700 -0.392 0.000 0.923 243 D N 0.893 121.256 120.400 -0.062 0.000 2.498 243 D HA -0.039 4.601 4.640 0.000 0.000 0.229 243 D C 1.158 177.412 176.300 -0.076 0.000 1.188 243 D CA -0.311 53.639 54.000 -0.083 0.000 1.028 243 D CB -0.595 40.138 40.800 -0.113 0.000 1.087 243 D HN 0.310 nan 8.370 nan 0.000 0.510 244 Y N 2.194 122.514 120.300 0.033 0.000 2.333 244 Y HA -0.056 4.494 4.550 0.000 0.000 0.290 244 Y C 1.853 177.746 175.900 -0.011 0.000 1.144 244 Y CA 0.757 58.870 58.100 0.022 0.000 1.228 244 Y CB -0.362 38.143 38.460 0.075 0.000 0.985 244 Y HN 0.120 nan 8.280 nan 0.000 0.542 245 R N 0.517 120.632 120.500 -0.642 0.000 2.120 245 R HA -0.117 4.223 4.340 0.000 0.000 0.234 245 R C 2.436 178.640 176.300 -0.160 0.000 1.123 245 R CA 1.552 57.419 56.100 -0.388 0.000 0.975 245 R CB -0.332 29.697 30.300 -0.452 0.000 0.866 245 R HN 0.401 nan 8.270 nan 0.000 0.446 246 R N 0.732 121.147 120.500 -0.141 0.000 2.148 246 R HA -0.044 4.296 4.340 0.000 0.000 0.223 246 R C 1.856 178.132 176.300 -0.040 0.000 1.088 246 R CA 0.669 56.721 56.100 -0.079 0.000 0.985 246 R CB 0.145 30.398 30.300 -0.078 0.000 0.880 246 R HN 0.040 nan 8.270 nan 0.000 0.451 247 V N 1.644 121.545 119.914 -0.022 0.000 2.427 247 V HA -0.134 3.986 4.120 0.000 0.000 0.248 247 V C 1.227 177.332 176.094 0.018 0.000 1.051 247 V CA 0.973 63.277 62.300 0.007 0.000 1.048 247 V CB -0.260 31.581 31.823 0.030 0.000 0.666 247 V HN 0.229 nan 8.190 nan 0.000 0.456 248 L N 3.610 124.846 121.223 0.023 0.000 2.562 248 L HA 0.132 4.472 4.340 0.000 0.000 0.271 248 L C -1.745 175.133 176.870 0.013 0.000 1.167 248 L CA -1.259 53.595 54.840 0.023 0.000 0.917 248 L CB -0.220 41.854 42.059 0.025 0.000 1.187 248 L HN 0.182 nan 8.230 nan 0.000 0.482 249 P HA -0.095 nan 4.420 nan 0.000 0.260 249 P C 0.339 177.648 177.300 0.016 0.000 1.172 249 P CA 0.182 63.297 63.100 0.025 0.000 0.760 249 P CB 0.783 32.508 31.700 0.041 0.000 0.773 250 K N 4.961 125.367 120.400 0.010 0.000 1.975 250 K HA -0.196 4.124 4.320 0.000 0.000 0.230 250 K C 0.289 176.894 176.600 0.008 0.000 1.044 250 K CA 1.601 57.890 56.287 0.004 0.000 1.022 250 K CB -0.190 32.312 32.500 0.003 0.000 0.739 250 K HN 0.520 nan 8.250 nan 0.000 0.446 251 N N 1.402 120.111 118.700 0.015 0.000 2.690 251 N HA 0.273 5.013 4.740 0.000 0.000 0.255 251 N C -2.741 172.788 175.510 0.031 0.000 1.195 251 N CA -1.216 51.845 53.050 0.018 0.000 0.790 251 N CB 1.744 40.239 38.487 0.014 0.000 1.216 251 N HN 0.287 nan 8.380 nan 0.000 0.528 252 P HA 0.084 nan 4.420 nan 0.000 0.271 252 P C -0.127 177.216 177.300 0.071 0.000 1.220 252 P CA -0.046 63.090 63.100 0.060 0.000 0.768 252 P CB 1.208 32.949 31.700 0.068 0.000 0.848 253 D N 2.542 122.990 120.400 0.080 0.000 2.289 253 D HA -0.041 4.599 4.640 0.000 0.000 0.207 253 D C -0.089 176.288 176.300 0.127 0.000 0.966 253 D CA 0.665 54.716 54.000 0.085 0.000 0.868 253 D CB 0.320 41.162 40.800 0.069 0.000 0.943 253 D HN 0.370 nan 8.370 nan 0.000 0.514 254 K N 0.146 120.650 120.400 0.173 0.000 2.159 254 K HA 0.311 4.631 4.320 0.000 0.000 0.266 254 K C -0.556 176.244 176.600 0.333 0.000 0.975 254 K CA -0.544 55.915 56.287 0.286 0.000 0.865 254 K CB 1.981 34.681 32.500 0.334 0.000 1.087 254 K HN 0.172 nan 8.250 nan 0.000 0.446 255 H N 3.691 122.925 119.070 0.273 0.000 2.744 255 H HA 0.388 4.944 4.556 0.000 0.000 0.339 255 H C -1.842 173.674 175.328 0.314 0.000 1.004 255 H CA -0.863 55.311 56.048 0.211 0.000 1.257 255 H CB 1.139 30.976 29.762 0.124 0.000 1.552 255 H HN 0.471 nan 8.280 nan 0.000 0.522 256 L N 4.913 126.354 121.223 0.362 0.000 2.362 256 L HA 0.500 4.840 4.340 0.000 0.000 0.275 256 L C -1.204 175.772 176.870 0.176 0.000 0.998 256 L CA -0.489 54.455 54.840 0.174 0.000 0.820 256 L CB 1.922 44.017 42.059 0.060 0.000 1.270 256 L HN 0.739 nan 8.230 nan 0.000 0.415 257 E N 3.604 123.848 120.200 0.074 0.000 2.266 257 E HA 0.834 5.184 4.350 0.000 0.000 0.268 257 E C -1.382 175.262 176.600 0.074 0.000 0.879 257 E CA -0.819 55.650 56.400 0.116 0.000 0.762 257 E CB 2.426 32.210 29.700 0.139 0.000 1.199 257 E HN 0.742 nan 8.360 nan 0.000 0.422 258 A N 1.310 124.175 122.820 0.075 0.000 2.601 258 A HA 0.669 4.989 4.320 0.000 0.000 0.291 258 A C -0.458 177.157 177.584 0.051 0.000 1.075 258 A CA -0.353 51.717 52.037 0.055 0.000 0.671 258 A CB 1.226 20.257 19.000 0.053 0.000 1.277 258 A HN 0.607 nan 8.150 nan 0.000 0.417 259 G N -0.506 108.316 108.800 0.037 0.000 2.380 259 G HA2 0.342 4.302 3.960 0.000 0.000 0.242 259 G HA3 0.342 4.302 3.960 0.000 0.000 0.242 259 G C 1.098 176.019 174.900 0.034 0.000 1.298 259 G CA 0.485 45.603 45.100 0.031 0.000 0.878 259 G HN 1.473 nan 8.290 nan 0.000 0.542 260 C N 1.778 121.095 119.300 0.028 0.000 2.432 260 C HA -0.067 4.393 4.460 0.000 0.000 0.277 260 C C 2.344 177.348 174.990 0.022 0.000 1.249 260 C CA 1.482 60.514 59.018 0.023 0.000 1.725 260 C CB -0.760 26.985 27.740 0.007 0.000 2.028 260 C HN 0.791 nan 8.230 nan 0.000 0.477 261 D N 0.535 120.943 120.400 0.014 0.000 2.084 261 D HA -0.117 4.523 4.640 0.000 0.000 0.194 261 D C 2.165 178.475 176.300 0.017 0.000 0.990 261 D CA 1.359 55.365 54.000 0.011 0.000 0.826 261 D CB -0.584 40.219 40.800 0.006 0.000 0.971 261 D HN 0.508 nan 8.370 nan 0.000 0.453 262 L N 0.263 121.495 121.223 0.015 0.000 2.046 262 L HA -0.177 4.163 4.340 0.000 0.000 0.208 262 L C 2.547 179.423 176.870 0.011 0.000 1.077 262 L CA 0.467 55.311 54.840 0.007 0.000 0.747 262 L CB -0.294 41.766 42.059 0.002 0.000 0.896 262 L HN 0.053 nan 8.230 nan 0.000 0.432 263 L N 0.175 121.422 121.223 0.039 0.000 2.056 263 L HA -0.216 4.124 4.340 0.000 0.000 0.207 263 L C 2.597 179.575 176.870 0.181 0.000 1.078 263 L CA 1.765 56.657 54.840 0.086 0.000 0.749 263 L CB -0.553 41.594 42.059 0.146 0.000 0.901 263 L HN 0.126 nan 8.230 nan 0.000 0.433 264 K N -1.288 119.194 120.400 0.135 0.000 2.026 264 K HA -0.212 4.108 4.320 0.000 0.000 0.208 264 K C 2.078 178.743 176.600 0.109 0.000 1.048 264 K CA 1.494 57.858 56.287 0.129 0.000 0.929 264 K CB -0.078 32.446 32.500 0.040 0.000 0.713 264 K HN 0.361 nan 8.250 nan 0.000 0.439 265 Q N 0.024 119.856 119.800 0.053 0.000 2.124 265 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 265 Q C 2.089 178.099 176.000 0.017 0.000 0.977 265 Q CA 1.558 57.378 55.803 0.028 0.000 0.850 265 Q CB -0.320 28.423 28.738 0.008 0.000 0.901 265 Q HN 0.439 nan 8.270 nan 0.000 0.429 266 A N 0.023 122.832 122.820 -0.018 0.000 1.873 266 A HA -0.140 4.180 4.320 0.000 0.000 0.215 266 A C 1.897 179.420 177.584 -0.103 0.000 1.186 266 A CA 1.107 53.083 52.037 -0.102 0.000 0.616 266 A CB -0.761 18.114 19.000 -0.209 0.000 0.823 266 A HN 0.258 nan 8.150 nan 0.000 0.442 267 F N 0.196 120.146 119.950 -0.000 0.000 2.186 267 F HA -0.047 4.480 4.527 0.000 0.000 0.299 267 F C 2.752 178.550 175.800 -0.002 0.000 1.090 267 F CA 0.792 58.794 58.000 0.003 0.000 1.307 267 F CB -0.508 38.488 39.000 -0.006 0.000 1.019 267 F HN 0.260 nan 8.300 nan 0.000 0.489 268 A N 0.044 122.966 122.820 0.170 0.000 1.898 268 A HA -0.166 4.154 4.320 0.000 0.000 0.216 268 A C 2.357 179.976 177.584 0.057 0.000 1.181 268 A CA 1.446 53.537 52.037 0.089 0.000 0.620 268 A CB -0.550 18.482 19.000 0.053 0.000 0.819 268 A HN 0.284 nan 8.150 nan 0.000 0.442 269 R N -0.652 119.871 120.500 0.038 0.000 2.066 269 R HA -0.036 4.304 4.340 0.000 0.000 0.232 269 R C 2.518 178.833 176.300 0.024 0.000 1.131 269 R CA 1.148 57.259 56.100 0.018 0.000 0.955 269 R CB -0.472 29.828 30.300 -0.000 0.000 0.851 269 R HN 0.498 nan 8.270 nan 0.000 0.432 270 A N 1.399 124.236 122.820 0.029 0.000 1.940 270 A HA -0.138 4.182 4.320 0.000 0.000 0.219 270 A C 2.371 179.993 177.584 0.063 0.000 1.176 270 A CA 1.706 53.767 52.037 0.039 0.000 0.631 270 A CB -0.619 18.403 19.000 0.036 0.000 0.814 270 A HN 0.407 nan 8.150 nan 0.000 0.446 271 A N 0.061 122.931 122.820 0.085 0.000 1.978 271 A HA -0.133 4.187 4.320 0.000 0.000 0.220 271 A C 2.034 179.640 177.584 0.038 0.000 1.170 271 A CA 1.501 53.580 52.037 0.070 0.000 0.636 271 A CB -0.694 18.346 19.000 0.067 0.000 0.810 271 A HN 0.541 nan 8.150 nan 0.000 0.448 272 I N -0.642 119.946 120.570 0.030 0.000 2.248 272 I HA -0.253 3.917 4.170 0.000 0.000 0.248 272 I C 1.371 177.496 176.117 0.014 0.000 1.107 272 I CA 1.229 62.538 61.300 0.016 0.000 1.373 272 I CB -0.205 37.802 38.000 0.012 0.000 1.055 272 I HN 0.257 nan 8.210 nan 0.000 0.418 273 L N 0.420 121.655 121.223 0.020 0.000 2.791 273 L HA 0.164 4.504 4.340 0.000 0.000 0.239 273 L C 0.905 177.792 176.870 0.027 0.000 1.203 273 L CA -0.377 54.475 54.840 0.019 0.000 1.002 273 L CB -0.367 41.703 42.059 0.018 0.000 1.295 273 L HN 0.208 nan 8.230 nan 0.000 0.504 274 S N -1.703 114.015 115.700 0.031 0.000 2.672 274 S HA 0.194 4.664 4.470 0.000 0.000 0.276 274 S C 0.016 174.631 174.600 0.025 0.000 1.207 274 S CA -0.735 57.489 58.200 0.038 0.000 1.002 274 S CB 1.304 64.532 63.200 0.047 0.000 0.998 274 S HN 0.292 nan 8.310 nan 0.000 0.542 275 N N 0.812 119.536 118.700 0.040 0.000 2.365 275 N HA -0.006 4.734 4.740 0.000 0.000 0.265 275 N C 0.972 176.461 175.510 -0.035 0.000 1.288 275 N CA 0.127 53.194 53.050 0.028 0.000 0.869 275 N CB 0.285 38.839 38.487 0.112 0.000 1.071 275 N HN 0.729 nan 8.380 nan 0.000 0.480 276 E N 1.974 122.134 120.200 -0.066 0.000 2.209 276 E HA -0.275 4.075 4.350 0.000 0.000 0.196 276 E C 1.141 177.639 176.600 -0.171 0.000 0.993 276 E CA 1.012 57.355 56.400 -0.095 0.000 0.819 276 E CB 0.132 29.782 29.700 -0.084 0.000 0.745 276 E HN 0.506 nan 8.360 nan 0.000 0.477 277 K N -0.090 120.126 120.400 -0.307 0.000 2.214 277 K HA 0.023 4.343 4.320 0.000 0.000 0.201 277 K C 1.188 177.436 176.600 -0.588 0.000 1.049 277 K CA 0.805 56.764 56.287 -0.548 0.000 0.978 277 K CB 0.092 32.042 32.500 -0.917 0.000 0.842 277 K HN -0.015 nan 8.250 nan 0.000 0.474 278 F N 1.291 121.210 119.950 -0.052 0.000 2.714 278 F HA 0.339 4.866 4.527 0.000 0.000 0.294 278 F C 0.136 175.879 175.800 -0.094 0.000 1.120 278 F CA -0.056 57.899 58.000 -0.075 0.000 1.398 278 F CB 0.073 39.039 39.000 -0.057 0.000 1.120 278 F HN -0.104 nan 8.300 nan 0.000 0.589 279 R N 0.272 120.797 120.500 0.041 0.000 3.610 279 R HA -0.173 4.167 4.340 0.000 0.000 0.274 279 R C 0.633 176.951 176.300 0.030 0.000 1.123 279 R CA 0.508 56.611 56.100 0.006 0.000 0.747 279 R CB -2.559 27.705 30.300 -0.061 0.000 1.149 279 R HN 0.381 nan 8.270 nan 0.000 0.471 280 G N 0.623 109.464 108.800 0.068 0.000 2.403 280 G HA2 0.466 4.426 3.960 0.000 0.000 0.259 280 G HA3 0.466 4.426 3.960 0.000 0.000 0.259 280 G C 0.330 175.277 174.900 0.079 0.000 1.244 280 G CA 0.069 45.205 45.100 0.061 0.000 0.849 280 G HN 0.243 nan 8.290 nan 0.000 0.532 281 V N 0.077 120.056 119.914 0.107 0.000 3.007 281 V HA 0.848 4.968 4.120 0.000 0.000 0.311 281 V C -0.434 175.740 176.094 0.134 0.000 1.120 281 V CA -1.570 60.817 62.300 0.146 0.000 0.980 281 V CB 1.966 33.929 31.823 0.234 0.000 1.033 281 V HN 0.903 nan 8.190 nan 0.000 0.429 282 R N 2.023 122.597 120.500 0.123 0.000 2.589 282 R HA 0.830 5.170 4.340 0.000 0.000 0.293 282 R C -1.841 174.500 176.300 0.068 0.000 0.963 282 R CA -0.712 55.406 56.100 0.030 0.000 0.905 282 R CB 1.737 32.021 30.300 -0.027 0.000 1.144 282 R HN 0.762 nan 8.270 nan 0.000 0.459 283 L N 4.285 125.482 121.223 -0.044 0.000 2.322 283 L HA 0.421 4.761 4.340 0.000 0.000 0.281 283 L C -1.300 175.451 176.870 -0.199 0.000 1.014 283 L CA -0.384 54.474 54.840 0.029 0.000 0.815 283 L CB 1.517 43.677 42.059 0.168 0.000 1.247 283 L HN 0.572 nan 8.230 nan 0.000 0.421 284 Y N 2.586 122.888 120.300 0.003 0.000 2.388 284 Y HA 0.539 5.089 4.550 0.000 0.000 0.328 284 Y C 0.041 175.918 175.900 -0.038 0.000 0.963 284 Y CA -1.200 56.892 58.100 -0.013 0.000 1.240 284 Y CB 1.674 40.128 38.460 -0.009 0.000 1.118 284 Y HN 0.352 nan 8.280 nan 0.000 0.484 285 V N 1.149 121.071 119.914 0.013 0.000 2.481 285 V HA 0.946 5.066 4.120 0.000 0.000 0.286 285 V C -0.161 175.951 176.094 0.030 0.000 1.042 285 V CA -0.411 61.825 62.300 -0.106 0.000 0.928 285 V CB 1.119 32.670 31.823 -0.452 0.000 0.986 285 V HN 0.712 nan 8.190 nan 0.000 0.462 286 S N 1.805 117.578 115.700 0.121 0.000 2.705 286 S HA 0.583 5.053 4.470 0.000 0.000 0.280 286 S C -0.435 174.349 174.600 0.306 0.000 1.174 286 S CA -0.756 57.579 58.200 0.225 0.000 0.823 286 S CB 1.257 64.536 63.200 0.133 0.000 1.162 286 S HN 1.108 nan 8.310 nan 0.000 0.487 287 E N 1.374 121.690 120.200 0.195 0.000 2.752 287 E HA -0.005 4.345 4.350 0.000 0.000 0.241 287 E C 0.080 176.749 176.600 0.116 0.000 1.016 287 E CA 1.241 57.713 56.400 0.120 0.000 0.952 287 E CB -1.517 28.211 29.700 0.046 0.000 0.921 287 E HN 0.668 nan 8.360 nan 0.000 0.515 288 N N 2.793 121.575 118.700 0.136 0.000 2.696 288 N HA -0.317 4.423 4.740 0.000 0.000 0.249 288 N C -0.628 174.931 175.510 0.083 0.000 1.090 288 N CA 0.871 53.980 53.050 0.099 0.000 0.716 288 N CB -0.396 38.117 38.487 0.044 0.000 1.020 288 N HN 0.651 nan 8.380 nan 0.000 0.548 289 Q N 0.241 120.101 119.800 0.101 0.000 2.377 289 Q HA 0.646 4.986 4.340 0.000 0.000 0.279 289 Q C -2.035 173.987 176.000 0.036 0.000 1.049 289 Q CA -0.822 55.013 55.803 0.054 0.000 0.825 289 Q CB 1.815 30.578 28.738 0.042 0.000 1.401 289 Q HN 0.191 nan 8.270 nan 0.000 0.404 290 L N 2.584 123.812 121.223 0.008 0.000 2.385 290 L HA 0.609 4.949 4.340 0.000 0.000 0.273 290 L C -1.754 175.109 176.870 -0.011 0.000 0.990 290 L CA -0.153 54.683 54.840 -0.006 0.000 0.821 290 L CB 1.787 43.827 42.059 -0.031 0.000 1.279 290 L HN 0.563 nan 8.230 nan 0.000 0.412 291 K N 5.730 126.153 120.400 0.039 0.000 2.323 291 K HA 0.665 4.985 4.320 0.000 0.000 0.259 291 K C -1.596 175.058 176.600 0.090 0.000 0.947 291 K CA -0.518 55.789 56.287 0.033 0.000 0.819 291 K CB 1.143 33.653 32.500 0.017 0.000 1.109 291 K HN 0.725 nan 8.250 nan 0.000 0.429 292 I N 3.586 124.149 120.570 -0.011 0.000 2.433 292 I HA 0.285 4.455 4.170 0.000 0.000 0.292 292 I C -0.079 176.062 176.117 0.041 0.000 1.001 292 I CA -0.674 60.621 61.300 -0.008 0.000 1.119 292 I CB 2.123 39.964 38.000 -0.266 0.000 1.289 292 I HN 0.720 nan 8.210 nan 0.000 0.438 293 T N 2.458 117.090 114.554 0.130 0.000 2.916 293 T HA 0.939 5.289 4.350 0.000 0.000 0.292 293 T C -0.768 173.996 174.700 0.107 0.000 1.055 293 T CA -0.889 61.273 62.100 0.104 0.000 1.009 293 T CB 2.345 71.292 68.868 0.131 0.000 1.118 293 T HN 0.797 nan 8.240 nan 0.000 0.497 294 A N 2.110 124.975 122.820 0.076 0.000 2.566 294 A HA 0.785 5.105 4.320 0.000 0.000 0.297 294 A C -1.120 176.495 177.584 0.052 0.000 1.059 294 A CA -1.017 51.063 52.037 0.072 0.000 0.691 294 A CB 1.360 20.403 19.000 0.073 0.000 1.282 294 A HN 1.242 nan 8.150 nan 0.000 0.401 295 N N 0.598 119.329 118.700 0.051 0.000 2.416 295 N HA 0.605 5.345 4.740 0.000 0.000 0.276 295 N C -1.367 174.168 175.510 0.041 0.000 1.261 295 N CA -0.522 52.551 53.050 0.040 0.000 0.790 295 N CB 1.799 40.308 38.487 0.037 0.000 1.554 295 N HN 0.739 nan 8.380 nan 0.000 0.481 296 N N -1.145 117.575 118.700 0.033 0.000 2.761 296 N HA 0.551 5.291 4.740 0.000 0.000 0.283 296 N C -2.583 172.947 175.510 0.033 0.000 1.377 296 N CA -1.647 51.424 53.050 0.035 0.000 0.791 296 N CB 0.433 38.934 38.487 0.023 0.000 1.540 296 N HN 0.155 nan 8.380 nan 0.000 0.539 297 P HA -0.033 nan 4.420 nan 0.000 0.225 297 P C -0.036 177.276 177.300 0.020 0.000 1.148 297 P CA 1.198 64.317 63.100 0.031 0.000 0.779 297 P CB 0.180 31.900 31.700 0.035 0.000 0.780 298 E N -0.742 119.467 120.200 0.016 0.000 2.502 298 E HA -0.012 4.338 4.350 0.000 0.000 0.194 298 E C 0.521 177.127 176.600 0.010 0.000 1.062 298 E CA 0.151 56.557 56.400 0.011 0.000 0.867 298 E CB -0.386 29.318 29.700 0.007 0.000 0.888 298 E HN 0.021 nan 8.360 nan 0.000 0.510 299 Q N -1.004 118.804 119.800 0.014 0.000 2.465 299 Q HA -0.211 4.129 4.340 0.000 0.000 0.248 299 Q C -0.770 175.237 176.000 0.011 0.000 0.819 299 Q CA 0.966 56.776 55.803 0.012 0.000 1.219 299 Q CB -2.291 26.453 28.738 0.009 0.000 1.472 299 Q HN 0.520 nan 8.270 nan 0.000 0.630 300 E N 1.299 121.506 120.200 0.011 0.000 2.349 300 E HA 0.360 4.710 4.350 0.000 0.000 0.265 300 E C 0.498 177.105 176.600 0.012 0.000 1.064 300 E CA -0.099 56.306 56.400 0.009 0.000 0.886 300 E CB 0.689 30.393 29.700 0.008 0.000 1.036 300 E HN 0.277 nan 8.360 nan 0.000 0.413 301 E N -0.054 120.151 120.200 0.009 0.000 2.390 301 E HA 0.709 5.059 4.350 0.000 0.000 0.277 301 E C -1.680 174.924 176.600 0.007 0.000 0.939 301 E CA -1.244 55.163 56.400 0.012 0.000 0.769 301 E CB 1.703 31.409 29.700 0.010 0.000 1.251 301 E HN 0.407 nan 8.360 nan 0.000 0.450 302 A N 1.705 124.532 122.820 0.011 0.000 2.401 302 A HA 0.662 4.982 4.320 0.000 0.000 0.310 302 A C -1.106 176.477 177.584 -0.002 0.000 1.075 302 A CA -0.663 51.376 52.037 0.003 0.000 0.746 302 A CB 1.883 20.888 19.000 0.009 0.000 1.277 302 A HN 0.710 nan 8.150 nan 0.000 0.425 303 E N 1.372 121.561 120.200 -0.018 0.000 2.278 303 E HA 0.428 4.778 4.350 0.000 0.000 0.272 303 E C -1.503 175.070 176.600 -0.044 0.000 0.890 303 E CA -0.426 55.955 56.400 -0.031 0.000 0.770 303 E CB 1.336 31.010 29.700 -0.043 0.000 1.212 303 E HN 0.589 nan 8.360 nan 0.000 0.415 304 E N 4.348 124.512 120.200 -0.061 0.000 2.210 304 E HA 0.401 4.751 4.350 0.000 0.000 0.266 304 E C -0.561 175.990 176.600 -0.081 0.000 0.883 304 E CA -0.853 55.499 56.400 -0.080 0.000 0.761 304 E CB 1.918 31.544 29.700 -0.124 0.000 1.156 304 E HN 0.456 nan 8.360 nan 0.000 0.412 305 I N 3.642 124.172 120.570 -0.066 0.000 2.433 305 I HA 0.465 4.635 4.170 0.000 0.000 0.292 305 I C -0.121 175.965 176.117 -0.052 0.000 1.001 305 I CA -0.596 60.672 61.300 -0.054 0.000 1.119 305 I CB 1.130 39.105 38.000 -0.042 0.000 1.289 305 I HN 0.365 nan 8.210 nan 0.000 0.438 306 L N 4.290 125.484 121.223 -0.048 0.000 2.371 306 L HA 0.487 4.827 4.340 0.000 0.000 0.262 306 L C -0.796 176.065 176.870 -0.016 0.000 1.006 306 L CA -0.922 53.895 54.840 -0.039 0.000 0.818 306 L CB 2.615 44.639 42.059 -0.057 0.000 1.354 306 L HN 0.372 nan 8.230 nan 0.000 0.415 307 D N 1.837 122.233 120.400 -0.007 0.000 2.277 307 D HA 0.475 5.115 4.640 0.000 0.000 0.249 307 D C -0.348 175.960 176.300 0.014 0.000 1.134 307 D CA 0.135 54.139 54.000 0.007 0.000 0.863 307 D CB 1.814 42.617 40.800 0.006 0.000 1.143 307 D HN 0.294 nan 8.370 nan 0.000 0.458 308 V N -0.430 119.501 119.914 0.029 0.000 3.167 308 V HA 0.678 4.798 4.120 0.000 0.000 0.310 308 V C -0.170 175.954 176.094 0.051 0.000 1.207 308 V CA -0.853 61.470 62.300 0.039 0.000 1.059 308 V CB 2.002 33.850 31.823 0.042 0.000 1.079 308 V HN 0.341 nan 8.190 nan 0.000 0.446 309 T N 2.842 117.421 114.554 0.043 0.000 2.781 309 T HA 0.646 4.996 4.350 0.000 0.000 0.305 309 T C -1.303 173.425 174.700 0.047 0.000 1.001 309 T CA 0.206 62.316 62.100 0.016 0.000 0.950 309 T CB -0.244 68.609 68.868 -0.026 0.000 0.955 309 T HN 0.904 nan 8.240 nan 0.000 0.471 310 Y N 2.229 122.477 120.300 -0.087 0.000 2.436 310 Y HA 0.435 4.985 4.550 0.000 0.000 0.327 310 Y C 0.137 176.008 175.900 -0.049 0.000 1.138 310 Y CA -1.101 56.949 58.100 -0.084 0.000 1.042 310 Y CB 1.623 40.062 38.460 -0.034 0.000 1.302 310 Y HN 0.501 nan 8.280 nan 0.000 0.439 311 S N 1.942 117.191 115.700 -0.751 0.000 2.900 311 S HA 0.464 4.934 4.470 0.000 0.000 0.253 311 S C 0.506 174.723 174.600 -0.638 0.000 1.029 311 S CA 0.035 57.917 58.200 -0.531 0.000 1.096 311 S CB 0.135 63.178 63.200 -0.262 0.000 1.067 311 S HN 0.934 nan 8.310 nan 0.000 0.610 312 G N 1.492 109.540 108.800 -1.254 0.000 2.508 312 G HA2 0.654 4.614 3.960 0.000 0.000 0.278 312 G HA3 0.654 4.614 3.960 0.000 0.000 0.278 312 G C 0.143 174.923 174.900 -0.200 0.000 1.389 312 G CA -0.421 44.334 45.100 -0.575 0.000 1.050 312 G HN 0.702 nan 8.290 nan 0.000 0.522 313 A N -0.927 121.927 122.820 0.057 0.000 2.351 313 A HA 0.480 4.800 4.320 0.000 0.000 0.257 313 A C 0.334 178.067 177.584 0.248 0.000 1.087 313 A CA -0.259 51.850 52.037 0.120 0.000 0.798 313 A CB 0.180 19.233 19.000 0.088 0.000 1.033 313 A HN 0.622 nan 8.150 nan 0.000 0.488 314 E N 0.143 120.454 120.200 0.185 0.000 2.392 314 E HA 0.390 4.740 4.350 0.000 0.000 0.264 314 E C -0.045 176.625 176.600 0.117 0.000 1.024 314 E CA 0.464 56.970 56.400 0.177 0.000 0.903 314 E CB 0.530 30.309 29.700 0.131 0.000 0.963 314 E HN 0.669 nan 8.360 nan 0.000 0.432 315 M N -0.123 119.521 119.600 0.072 0.000 2.603 315 M HA 0.497 4.977 4.480 0.000 0.000 0.275 315 M C -1.633 174.630 176.300 -0.061 0.000 1.226 315 M CA -0.811 54.498 55.300 0.014 0.000 0.870 315 M CB 2.226 34.838 32.600 0.020 0.000 1.716 315 M HN 0.169 nan 8.290 nan 0.000 0.482 316 E N 1.616 121.740 120.200 -0.127 0.000 2.238 316 E HA 0.843 5.193 4.350 0.000 0.000 0.267 316 E C -1.616 174.833 176.600 -0.252 0.000 0.887 316 E CA -0.891 55.329 56.400 -0.299 0.000 0.769 316 E CB 3.517 32.972 29.700 -0.409 0.000 1.187 316 E HN 0.685 nan 8.360 nan 0.000 0.416 317 I N 0.682 121.076 120.570 -0.294 0.000 2.787 317 I HA 0.524 4.694 4.170 0.000 0.000 0.294 317 I C -1.096 174.787 176.117 -0.390 0.000 1.365 317 I CA -0.458 60.645 61.300 -0.328 0.000 1.029 317 I CB 1.816 39.641 38.000 -0.292 0.000 1.313 317 I HN 0.645 nan 8.210 nan 0.000 0.431 318 G N 5.258 113.767 108.800 -0.485 0.000 2.400 318 G HA2 0.753 4.713 3.960 0.000 0.000 0.333 318 G HA3 0.753 4.713 3.960 0.000 0.000 0.333 318 G C -1.654 172.892 174.900 -0.591 0.000 1.143 318 G CA -0.352 44.534 45.100 -0.358 0.000 0.914 318 G HN 0.441 nan 8.290 nan 0.000 0.480 319 F N -0.367 119.594 119.950 0.019 0.000 2.645 319 F HA 0.343 4.870 4.527 0.000 0.000 0.310 319 F C 0.028 175.823 175.800 -0.010 0.000 1.102 319 F CA -1.268 56.745 58.000 0.022 0.000 0.952 319 F CB 2.241 41.251 39.000 0.015 0.000 1.326 319 F HN 0.372 nan 8.300 nan 0.000 0.456 320 N N 1.528 120.340 118.700 0.187 0.000 2.420 320 N HA 0.020 4.760 4.740 0.000 0.000 0.262 320 N C 0.653 176.134 175.510 -0.048 0.000 1.144 320 N CA 0.295 53.298 53.050 -0.078 0.000 0.952 320 N CB 1.634 39.813 38.487 -0.514 0.000 1.081 320 N HN 0.648 nan 8.380 nan 0.000 0.480 321 V N 3.791 123.690 119.914 -0.025 0.000 2.594 321 V HA -0.184 3.936 4.120 0.000 0.000 0.253 321 V C 1.895 177.941 176.094 -0.080 0.000 1.069 321 V CA 1.901 64.179 62.300 -0.037 0.000 1.082 321 V CB -0.331 31.529 31.823 0.063 0.000 0.680 321 V HN 0.728 nan 8.190 nan 0.000 0.469 322 S N -0.805 114.838 115.700 -0.094 0.000 2.383 322 S HA -0.145 4.325 4.470 0.000 0.000 0.227 322 S C 1.759 176.395 174.600 0.059 0.000 1.026 322 S CA 1.527 59.698 58.200 -0.048 0.000 0.981 322 S CB -0.382 62.776 63.200 -0.070 0.000 0.818 322 S HN 0.722 nan 8.310 nan 0.000 0.472 323 Y N 1.481 121.772 120.300 -0.015 0.000 2.181 323 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 323 Y C 2.535 178.371 175.900 -0.107 0.000 1.146 323 Y CA -0.305 57.794 58.100 -0.001 0.000 1.164 323 Y CB -1.311 37.169 38.460 0.033 0.000 0.982 323 Y HN 0.056 nan 8.280 nan 0.000 0.515 324 V N -0.058 119.819 119.914 -0.062 0.000 2.307 324 V HA -0.279 3.841 4.120 0.000 0.000 0.245 324 V C 2.465 178.372 176.094 -0.312 0.000 1.045 324 V CA 1.516 63.622 62.300 -0.323 0.000 1.024 324 V CB -0.894 30.521 31.823 -0.681 0.000 0.651 324 V HN 0.316 nan 8.190 nan 0.000 0.449 325 L N -0.215 120.866 121.223 -0.236 0.000 2.083 325 L HA -0.187 4.153 4.340 0.000 0.000 0.209 325 L C 2.383 179.118 176.870 -0.225 0.000 1.083 325 L CA 1.446 56.177 54.840 -0.182 0.000 0.752 325 L CB -0.727 41.274 42.059 -0.096 0.000 0.899 325 L HN 0.348 nan 8.230 nan 0.000 0.433 326 D N -0.350 119.923 120.400 -0.212 0.000 2.123 326 D HA -0.161 4.479 4.640 0.000 0.000 0.196 326 D C 2.297 178.137 176.300 -0.768 0.000 0.992 326 D CA 1.170 54.917 54.000 -0.422 0.000 0.833 326 D CB -0.179 40.518 40.800 -0.172 0.000 0.954 326 D HN 0.108 nan 8.370 nan 0.000 0.455 327 V N 0.985 120.601 119.914 -0.497 0.000 2.307 327 V HA -0.187 3.933 4.120 0.000 0.000 0.245 327 V C 2.633 178.413 176.094 -0.524 0.000 1.045 327 V CA 1.063 63.002 62.300 -0.602 0.000 1.024 327 V CB -0.451 31.128 31.823 -0.406 0.000 0.651 327 V HN 0.202 nan 8.190 nan 0.000 0.449 328 L N 0.032 121.047 121.223 -0.347 0.000 2.131 328 L HA -0.188 4.152 4.340 0.000 0.000 0.210 328 L C 2.202 178.938 176.870 -0.223 0.000 1.092 328 L CA 1.832 56.534 54.840 -0.230 0.000 0.759 328 L CB -0.821 41.154 42.059 -0.140 0.000 0.903 328 L HN 0.462 nan 8.230 nan 0.000 0.435 329 N N -0.080 118.453 118.700 -0.277 0.000 2.216 329 N HA -0.108 4.632 4.740 0.000 0.000 0.183 329 N C 1.922 177.273 175.510 -0.266 0.000 1.017 329 N CA 0.876 53.782 53.050 -0.240 0.000 0.861 329 N CB -0.070 38.268 38.487 -0.249 0.000 0.986 329 N HN 0.293 nan 8.380 nan 0.000 0.428 330 A N 0.932 123.504 122.820 -0.414 0.000 2.014 330 A HA 0.042 4.362 4.320 0.000 0.000 0.218 330 A C 0.879 178.365 177.584 -0.164 0.000 1.163 330 A CA 0.590 52.434 52.037 -0.321 0.000 0.652 330 A CB -0.199 18.521 19.000 -0.466 0.000 0.808 330 A HN 0.146 nan 8.150 nan 0.000 0.449 331 L N 1.087 122.194 121.223 -0.194 0.000 2.268 331 L HA 0.172 4.512 4.340 0.000 0.000 0.289 331 L C 0.582 177.416 176.870 -0.059 0.000 1.064 331 L CA -0.380 54.408 54.840 -0.086 0.000 0.824 331 L CB 0.866 42.872 42.059 -0.089 0.000 1.202 331 L HN 0.374 nan 8.230 nan 0.000 0.433 332 K N 2.133 122.516 120.400 -0.028 0.000 2.827 332 K HA 0.228 4.548 4.320 0.000 0.000 0.222 332 K C 0.095 176.692 176.600 -0.006 0.000 1.114 332 K CA -0.503 55.771 56.287 -0.021 0.000 1.206 332 K CB -0.184 32.307 32.500 -0.015 0.000 1.035 332 K HN 0.547 nan 8.250 nan 0.000 0.464 333 C N -1.752 117.547 119.300 -0.001 0.000 2.380 333 C HA 0.361 4.821 4.460 0.000 0.000 0.393 333 C C 1.730 176.726 174.990 0.010 0.000 1.284 333 C CA -0.802 58.222 59.018 0.009 0.000 2.033 333 C CB 1.527 29.279 27.740 0.020 0.000 2.165 333 C HN 0.694 nan 8.230 nan 0.000 0.540 334 E N 1.016 121.226 120.200 0.016 0.000 2.033 334 E HA -0.011 4.339 4.350 0.000 0.000 0.189 334 E C 0.102 176.716 176.600 0.024 0.000 0.979 334 E CA 0.799 57.209 56.400 0.017 0.000 0.802 334 E CB 0.084 29.796 29.700 0.018 0.000 0.763 334 E HN 0.811 nan 8.360 nan 0.000 0.449 335 N N -0.418 118.301 118.700 0.031 0.000 2.272 335 N HA 0.383 5.123 4.740 0.000 0.000 0.305 335 N C -1.741 173.799 175.510 0.049 0.000 1.103 335 N CA -0.634 52.441 53.050 0.043 0.000 0.791 335 N CB 3.113 41.631 38.487 0.051 0.000 1.356 335 N HN -0.041 nan 8.380 nan 0.000 0.486 336 V N 0.843 120.792 119.914 0.059 0.000 2.864 336 V HA 0.580 4.700 4.120 0.000 0.000 0.314 336 V C -1.091 175.060 176.094 0.095 0.000 1.073 336 V CA -0.692 61.647 62.300 0.064 0.000 0.956 336 V CB 1.839 33.689 31.823 0.046 0.000 1.023 336 V HN 0.673 nan 8.190 nan 0.000 0.435 337 R N 5.336 125.895 120.500 0.098 0.000 2.480 337 R HA 0.670 5.010 4.340 0.000 0.000 0.306 337 R C -1.226 175.143 176.300 0.115 0.000 0.958 337 R CA -0.625 55.558 56.100 0.139 0.000 0.861 337 R CB 1.686 32.044 30.300 0.098 0.000 1.171 337 R HN 0.819 nan 8.270 nan 0.000 0.445 338 M N 5.381 125.069 119.600 0.147 0.000 2.227 338 M HA 0.384 4.864 4.480 0.000 0.000 0.335 338 M C -0.771 175.613 176.300 0.140 0.000 1.053 338 M CA -0.444 54.918 55.300 0.103 0.000 0.973 338 M CB 2.220 34.865 32.600 0.076 0.000 1.623 338 M HN 0.407 nan 8.290 nan 0.000 0.434 339 M N 5.063 124.724 119.600 0.102 0.000 2.066 339 M HA 0.527 5.007 4.480 0.000 0.000 0.340 339 M C -1.118 175.250 176.300 0.113 0.000 1.053 339 M CA -0.313 55.053 55.300 0.110 0.000 0.983 339 M CB 1.020 33.658 32.600 0.064 0.000 1.520 339 M HN 0.570 nan 8.290 nan 0.000 0.428 340 L N 1.413 122.716 121.223 0.135 0.000 2.313 340 L HA 0.673 5.013 4.340 0.000 0.000 0.268 340 L C 0.573 177.513 176.870 0.117 0.000 1.010 340 L CA -0.379 54.540 54.840 0.131 0.000 0.814 340 L CB 2.205 44.339 42.059 0.125 0.000 1.304 340 L HN 0.657 nan 8.230 nan 0.000 0.441 341 T N -1.267 113.346 114.554 0.100 0.000 3.393 341 T HA 0.216 4.566 4.350 0.000 0.000 0.231 341 T C -0.837 173.902 174.700 0.065 0.000 0.983 341 T CA 0.189 62.336 62.100 0.078 0.000 1.272 341 T CB 0.468 69.373 68.868 0.062 0.000 1.214 341 T HN 0.835 nan 8.240 nan 0.000 0.368 342 D N -0.301 120.128 120.400 0.048 0.000 2.825 342 D HA 0.328 4.968 4.640 0.000 0.000 0.327 342 D C 0.766 177.061 176.300 -0.008 0.000 1.277 342 D CA -0.067 53.947 54.000 0.022 0.000 0.950 342 D CB 0.228 41.037 40.800 0.015 0.000 1.438 342 D HN 0.133 nan 8.370 nan 0.000 0.526 343 S N -1.133 114.542 115.700 -0.041 0.000 2.515 343 S HA -0.043 4.427 4.470 0.000 0.000 0.231 343 S C 1.502 176.041 174.600 -0.102 0.000 0.987 343 S CA 0.790 58.932 58.200 -0.098 0.000 0.936 343 S CB -0.727 62.410 63.200 -0.105 0.000 0.766 343 S HN 0.919 nan 8.310 nan 0.000 0.528 344 V N -1.795 118.087 119.914 -0.053 0.000 3.214 344 V HA 0.523 4.643 4.120 0.000 0.000 0.330 344 V C 0.063 176.150 176.094 -0.013 0.000 1.403 344 V CA -0.517 61.758 62.300 -0.042 0.000 1.143 344 V CB -0.485 31.322 31.823 -0.028 0.000 1.098 344 V HN 0.298 nan 8.190 nan 0.000 0.463 345 S N 0.174 115.876 115.700 0.003 0.000 2.600 345 S HA 0.673 5.143 4.470 0.000 0.000 0.300 345 S C 0.183 174.840 174.600 0.094 0.000 1.087 345 S CA -0.373 57.852 58.200 0.042 0.000 0.965 345 S CB 1.984 65.212 63.200 0.047 0.000 1.089 345 S HN 0.470 nan 8.310 nan 0.000 0.496 346 S N 0.760 116.533 115.700 0.121 0.000 2.608 346 S HA 0.411 4.881 4.470 0.000 0.000 0.261 346 S C -0.228 174.502 174.600 0.216 0.000 1.314 346 S CA -0.527 57.793 58.200 0.200 0.000 0.992 346 S CB 0.900 64.184 63.200 0.139 0.000 0.935 346 S HN 0.543 nan 8.310 nan 0.000 0.564 347 V N 1.170 121.228 119.914 0.239 0.000 2.628 347 V HA 0.520 4.640 4.120 0.000 0.000 0.306 347 V C -0.705 175.420 176.094 0.052 0.000 1.045 347 V CA -0.607 61.777 62.300 0.139 0.000 0.905 347 V CB 1.784 33.639 31.823 0.054 0.000 0.997 347 V HN 0.883 nan 8.190 nan 0.000 0.436 348 Q N 4.999 124.830 119.800 0.051 0.000 2.316 348 Q HA 0.659 4.999 4.340 0.000 0.000 0.264 348 Q C -1.511 174.519 176.000 0.050 0.000 0.987 348 Q CA -0.583 55.248 55.803 0.046 0.000 0.852 348 Q CB 1.744 30.506 28.738 0.040 0.000 1.287 348 Q HN 0.796 nan 8.270 nan 0.000 0.448 349 I N 3.001 123.620 120.570 0.083 0.000 2.474 349 I HA 0.480 4.650 4.170 0.000 0.000 0.294 349 I C -0.499 175.730 176.117 0.186 0.000 1.005 349 I CA -0.599 60.760 61.300 0.099 0.000 1.113 349 I CB 2.036 40.066 38.000 0.051 0.000 1.289 349 I HN 0.672 nan 8.210 nan 0.000 0.436 350 E N 2.636 122.916 120.200 0.133 0.000 2.433 350 E HA 0.208 4.558 4.350 0.000 0.000 0.278 350 E C -1.644 175.016 176.600 0.100 0.000 0.976 350 E CA -0.985 55.499 56.400 0.139 0.000 0.793 350 E CB 2.111 31.852 29.700 0.068 0.000 1.311 350 E HN 0.469 nan 8.360 nan 0.000 0.460 351 D N 0.577 121.035 120.400 0.097 0.000 2.425 351 D HA 0.092 4.732 4.640 0.000 0.000 0.247 351 D C 0.545 176.876 176.300 0.052 0.000 1.147 351 D CA 0.210 54.250 54.000 0.066 0.000 0.879 351 D CB 1.539 42.376 40.800 0.062 0.000 1.179 351 D HN 0.553 nan 8.370 nan 0.000 0.456 352 A N 3.603 126.455 122.820 0.053 0.000 2.125 352 A HA 0.039 4.359 4.320 0.000 0.000 0.219 352 A C 1.722 179.328 177.584 0.037 0.000 1.156 352 A CA 1.611 53.680 52.037 0.053 0.000 0.671 352 A CB -0.202 18.843 19.000 0.076 0.000 0.794 352 A HN 0.614 nan 8.150 nan 0.000 0.459 353 A N -1.667 121.173 122.820 0.033 0.000 2.430 353 A HA 0.555 4.875 4.320 0.000 0.000 0.243 353 A C 0.653 178.248 177.584 0.019 0.000 1.254 353 A CA 0.684 52.736 52.037 0.025 0.000 0.914 353 A CB -0.046 18.969 19.000 0.025 0.000 0.998 353 A HN 0.552 nan 8.150 nan 0.000 0.515 354 S N -1.120 114.592 115.700 0.020 0.000 2.543 354 S HA 0.369 4.839 4.470 0.000 0.000 0.273 354 S C -0.397 174.209 174.600 0.010 0.000 1.152 354 S CA -0.410 57.798 58.200 0.014 0.000 0.910 354 S CB 1.302 64.513 63.200 0.018 0.000 1.105 354 S HN 0.323 nan 8.310 nan 0.000 0.465 355 Q N 1.896 121.693 119.800 -0.004 0.000 2.247 355 Q HA 0.193 4.533 4.340 0.000 0.000 0.204 355 Q C 1.319 177.302 176.000 -0.030 0.000 0.872 355 Q CA -0.010 55.784 55.803 -0.015 0.000 0.951 355 Q CB 0.305 29.032 28.738 -0.019 0.000 1.099 355 Q HN 0.690 nan 8.270 nan 0.000 0.501 356 S N 0.801 116.486 115.700 -0.024 0.000 2.400 356 S HA -0.075 4.395 4.470 0.000 0.000 0.232 356 S C 0.764 175.320 174.600 -0.074 0.000 1.025 356 S CA 0.945 59.120 58.200 -0.041 0.000 0.993 356 S CB 0.088 63.273 63.200 -0.024 0.000 0.808 356 S HN 0.435 nan 8.310 nan 0.000 0.478 357 A N 0.088 122.866 122.820 -0.071 0.000 2.414 357 A HA 0.847 5.167 4.320 0.000 0.000 0.306 357 A C -0.729 176.715 177.584 -0.234 0.000 1.054 357 A CA -0.408 51.526 52.037 -0.172 0.000 0.724 357 A CB 1.578 20.535 19.000 -0.073 0.000 1.267 357 A HN 0.388 nan 8.150 nan 0.000 0.418 358 A N 0.897 123.436 122.820 -0.468 0.000 2.449 358 A HA 0.802 5.122 4.320 0.000 0.000 0.302 358 A C -1.753 175.420 177.584 -0.685 0.000 1.048 358 A CA -0.401 51.418 52.037 -0.365 0.000 0.708 358 A CB 0.969 19.867 19.000 -0.169 0.000 1.274 358 A HN 0.856 nan 8.150 nan 0.000 0.410 359 Y N 0.426 120.722 120.300 -0.006 0.000 2.391 359 Y HA 0.564 5.114 4.550 0.000 0.000 0.341 359 Y C -0.204 175.683 175.900 -0.022 0.000 0.965 359 Y CA -0.823 57.272 58.100 -0.008 0.000 1.067 359 Y CB 2.444 40.923 38.460 0.032 0.000 1.199 359 Y HN 0.420 nan 8.280 nan 0.000 0.450 360 V N 4.281 124.241 119.914 0.075 0.000 2.487 360 V HA 0.617 4.737 4.120 0.000 0.000 0.298 360 V C -0.797 175.319 176.094 0.037 0.000 1.028 360 V CA -0.877 61.451 62.300 0.046 0.000 0.860 360 V CB 1.751 33.592 31.823 0.029 0.000 0.991 360 V HN 0.533 nan 8.190 nan 0.000 0.427 361 V N 5.233 125.174 119.914 0.044 0.000 2.531 361 V HA 0.461 4.581 4.120 0.000 0.000 0.301 361 V C 0.133 176.375 176.094 0.247 0.000 1.034 361 V CA -0.597 61.751 62.300 0.081 0.000 0.865 361 V CB 1.889 33.708 31.823 -0.007 0.000 0.995 361 V HN 0.844 nan 8.190 nan 0.000 0.424 362 M N 7.225 126.976 119.600 0.251 0.000 2.248 362 M HA 0.268 4.748 4.480 0.000 0.000 0.337 362 M C -2.153 174.364 176.300 0.362 0.000 1.121 362 M CA -1.016 54.443 55.300 0.265 0.000 1.155 362 M CB 0.933 33.663 32.600 0.217 0.000 1.514 362 M HN 0.413 nan 8.290 nan 0.000 0.452 363 P HA 0.304 nan 4.420 nan 0.000 0.278 363 P C -1.357 175.889 177.300 -0.090 0.000 1.258 363 P CA -0.372 62.630 63.100 -0.163 0.000 0.811 363 P CB 1.002 32.533 31.700 -0.281 0.000 1.063 364 M N 1.316 120.802 119.600 -0.190 0.000 2.294 364 M HA 0.351 4.831 4.480 0.000 0.000 0.335 364 M C 0.714 176.931 176.300 -0.137 0.000 1.079 364 M CA -0.745 54.493 55.300 -0.104 0.000 0.982 364 M CB 2.159 34.718 32.600 -0.067 0.000 1.651 364 M HN 0.277 nan 8.290 nan 0.000 0.437 365 R N 3.004 123.443 120.500 -0.102 0.000 2.404 365 R HA 0.842 5.182 4.340 0.000 0.000 0.291 365 R C -1.034 175.211 176.300 -0.091 0.000 1.025 365 R CA -0.768 55.274 56.100 -0.098 0.000 0.991 365 R CB 1.568 31.823 30.300 -0.076 0.000 1.053 365 R HN 0.661 nan 8.270 nan 0.000 0.479 366 L N 0.000 121.174 121.223 -0.082 0.000 2.949 366 L HA 0.000 4.340 4.340 0.000 0.000 0.249 366 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 366 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502