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 3d1e_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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 K N 4.656 125.139 120.400 0.139 0.000 2.543 2 K HA 0.794 5.114 4.320 0.000 0.000 0.255 2 K C -2.220 174.535 176.600 0.257 0.000 0.934 2 K CA -0.500 55.844 56.287 0.094 0.000 0.810 2 K CB 2.025 34.555 32.500 0.050 0.000 1.315 2 K HN 0.588 nan 8.250 nan 0.000 0.433 3 F N -1.128 118.870 119.950 0.080 0.000 2.688 3 F HA 0.502 5.029 4.527 0.000 0.000 0.308 3 F C -1.605 174.247 175.800 0.085 0.000 1.117 3 F CA -0.719 57.338 58.000 0.095 0.000 0.976 3 F CB 1.867 40.910 39.000 0.071 0.000 1.291 3 F HN 0.224 nan 8.300 nan 0.000 0.439 4 T N 3.093 117.832 114.554 0.307 0.000 2.841 4 T HA 0.742 5.092 4.350 0.000 0.000 0.283 4 T C -1.433 173.434 174.700 0.278 0.000 1.000 4 T CA -0.773 61.448 62.100 0.202 0.000 0.977 4 T CB 1.682 70.620 68.868 0.116 0.000 0.979 4 T HN 0.969 nan 8.240 nan 0.000 0.446 5 V N 2.160 122.228 119.914 0.256 0.000 3.147 5 V HA 0.403 4.523 4.120 0.000 0.000 0.299 5 V C -1.187 174.979 176.094 0.121 0.000 1.302 5 V CA -0.934 61.494 62.300 0.215 0.000 1.015 5 V CB 2.333 34.314 31.823 0.264 0.000 1.086 5 V HN 0.945 nan 8.190 nan 0.000 0.437 6 E N 3.056 123.274 120.200 0.029 0.000 2.413 6 E HA 0.129 4.479 4.350 0.000 0.000 0.263 6 E C 0.940 177.492 176.600 -0.079 0.000 1.015 6 E CA 0.291 56.618 56.400 -0.122 0.000 0.916 6 E CB 0.883 30.320 29.700 -0.438 0.000 0.947 6 E HN 0.598 nan 8.360 nan 0.000 0.440 7 R N 2.790 123.247 120.500 -0.071 0.000 2.094 7 R HA -0.251 4.089 4.340 0.000 0.000 0.239 7 R C 1.244 177.520 176.300 -0.039 0.000 1.137 7 R CA 1.997 58.063 56.100 -0.055 0.000 0.943 7 R CB 0.041 30.298 30.300 -0.072 0.000 0.850 7 R HN 0.451 nan 8.270 nan 0.000 0.433 8 E N -0.454 119.702 120.200 -0.074 0.000 2.333 8 E HA -0.148 4.202 4.350 0.000 0.000 0.198 8 E C 1.431 178.095 176.600 0.107 0.000 1.007 8 E CA 1.315 57.709 56.400 -0.011 0.000 0.845 8 E CB -0.139 29.540 29.700 -0.036 0.000 0.766 8 E HN 0.651 nan 8.360 nan 0.000 0.507 9 H N -1.162 117.925 119.070 0.029 0.000 2.548 9 H HA 0.154 4.710 4.556 0.000 0.000 0.268 9 H C 1.389 176.738 175.328 0.034 0.000 0.975 9 H CA 0.198 56.262 56.048 0.027 0.000 1.195 9 H CB 0.415 30.185 29.762 0.014 0.000 1.397 9 H HN 0.099 nan 8.280 nan 0.000 0.572 10 L N -0.299 121.017 121.223 0.156 0.000 2.500 10 L HA 0.023 4.363 4.340 0.000 0.000 0.219 10 L C 1.790 178.743 176.870 0.138 0.000 1.057 10 L CA 0.097 55.010 54.840 0.121 0.000 0.854 10 L CB 0.101 42.210 42.059 0.082 0.000 1.078 10 L HN 0.210 nan 8.230 nan 0.000 0.480 11 L N 0.521 121.824 121.223 0.134 0.000 1.963 11 L HA -0.320 4.020 4.340 0.000 0.000 0.220 11 L C 2.680 179.691 176.870 0.235 0.000 1.076 11 L CA 1.844 56.810 54.840 0.210 0.000 0.772 11 L CB -0.640 41.502 42.059 0.139 0.000 0.892 11 L HN 0.246 nan 8.230 nan 0.000 0.435 12 K N -0.237 120.273 120.400 0.184 0.000 2.032 12 K HA -0.181 4.139 4.320 0.000 0.000 0.209 12 K C -0.310 176.425 176.600 0.224 0.000 1.048 12 K CA 1.714 58.100 56.287 0.165 0.000 0.927 12 K CB -0.830 31.783 32.500 0.188 0.000 0.712 12 K HN 0.158 nan 8.250 nan 0.000 0.441 13 P HA -0.163 nan 4.420 nan 0.000 0.215 13 P C 1.222 178.652 177.300 0.218 0.000 1.157 13 P CA 1.239 64.559 63.100 0.367 0.000 0.868 13 P CB 0.050 31.843 31.700 0.157 0.000 0.788 14 L N -0.842 120.473 121.223 0.152 0.000 2.046 14 L HA -0.224 4.116 4.340 0.000 0.000 0.208 14 L C 2.814 179.572 176.870 -0.186 0.000 1.077 14 L CA 1.588 56.477 54.840 0.081 0.000 0.747 14 L CB -0.841 41.368 42.059 0.251 0.000 0.896 14 L HN 0.046 nan 8.230 nan 0.000 0.432 15 Q N -0.525 119.119 119.800 -0.260 0.000 2.050 15 Q HA -0.245 4.096 4.340 0.000 0.000 0.202 15 Q C 2.299 178.151 176.000 -0.247 0.000 0.980 15 Q CA 1.487 57.024 55.803 -0.443 0.000 0.840 15 Q CB 0.061 28.655 28.738 -0.241 0.000 0.898 15 Q HN 0.439 nan 8.270 nan 0.000 0.424 16 Q N -0.083 119.635 119.800 -0.137 0.000 2.050 16 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 16 Q C 2.325 178.302 176.000 -0.039 0.000 0.980 16 Q CA 1.873 57.587 55.803 -0.150 0.000 0.840 16 Q CB -0.442 28.114 28.738 -0.304 0.000 0.898 16 Q HN 0.555 nan 8.270 nan 0.000 0.424 17 V N -2.082 117.864 119.914 0.053 0.000 2.759 17 V HA -0.043 4.077 4.120 0.000 0.000 0.256 17 V C 1.761 177.880 176.094 0.042 0.000 1.080 17 V CA 1.653 64.005 62.300 0.086 0.000 1.101 17 V CB -0.439 31.454 31.823 0.118 0.000 0.698 17 V HN 0.050 nan 8.190 nan 0.000 0.477 18 S N 1.044 116.721 115.700 -0.039 0.000 2.603 18 S HA 0.216 4.686 4.470 0.000 0.000 0.220 18 S C 1.895 176.464 174.600 -0.052 0.000 0.967 18 S CA 0.691 58.859 58.200 -0.053 0.000 0.920 18 S CB 0.080 63.180 63.200 -0.166 0.000 0.773 18 S HN 0.814 nan 8.310 nan 0.000 0.529 19 G N 3.494 112.261 108.800 -0.054 0.000 2.421 19 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 19 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 19 G C -0.356 174.539 174.900 -0.008 0.000 1.171 19 G CA 0.635 45.703 45.100 -0.054 0.000 0.775 19 G HN 0.476 nan 8.290 nan 0.000 0.543 20 P HA 0.034 nan 4.420 nan 0.000 0.230 20 P C 0.413 177.743 177.300 0.051 0.000 1.158 20 P CA 0.427 63.570 63.100 0.071 0.000 0.769 20 P CB -0.081 31.694 31.700 0.125 0.000 0.807 21 L N 0.236 121.484 121.223 0.042 0.000 2.313 21 L HA 0.331 4.671 4.340 0.000 0.000 0.282 21 L C 1.402 178.286 176.870 0.024 0.000 1.092 21 L CA -0.307 54.556 54.840 0.039 0.000 0.831 21 L CB 0.559 42.648 42.059 0.049 0.000 1.159 21 L HN -0.083 nan 8.230 nan 0.000 0.442 22 G N 1.974 110.788 108.800 0.023 0.000 3.882 22 G HA2 0.452 4.412 3.960 0.000 0.000 0.283 22 G HA3 0.452 4.412 3.960 0.000 0.000 0.283 22 G C 0.820 175.732 174.900 0.020 0.000 1.283 22 G CA 0.381 45.491 45.100 0.018 0.000 1.402 22 G HN 1.016 nan 8.290 nan 0.000 0.618 23 G N 0.906 109.720 108.800 0.025 0.000 2.536 23 G HA2 -0.303 3.657 3.960 0.000 0.000 0.277 23 G HA3 -0.303 3.657 3.960 0.000 0.000 0.277 23 G C 0.479 175.399 174.900 0.033 0.000 1.155 23 G CA 0.197 45.315 45.100 0.029 0.000 0.960 23 G HN 0.883 nan 8.290 nan 0.000 0.544 24 R N 2.113 122.630 120.500 0.029 0.000 2.860 24 R HA 0.435 4.775 4.340 0.000 0.000 0.282 24 R C -0.664 175.647 176.300 0.019 0.000 1.408 24 R CA -0.713 55.404 56.100 0.028 0.000 1.636 24 R CB 0.644 30.962 30.300 0.030 0.000 1.187 24 R HN 0.511 nan 8.270 nan 0.000 0.611 25 P HA 0.102 nan 4.420 nan 0.000 0.214 25 P C 0.422 177.723 177.300 0.002 0.000 1.110 25 P CA 0.281 63.385 63.100 0.007 0.000 0.659 25 P CB -0.158 31.545 31.700 0.005 0.000 0.803 26 T N 0.858 115.408 114.554 -0.006 0.000 6.226 26 T HA -0.021 4.330 4.350 0.000 0.000 0.387 26 T C 0.885 175.579 174.700 -0.010 0.000 0.840 26 T CA -0.095 61.997 62.100 -0.013 0.000 0.988 26 T CB -0.985 67.868 68.868 -0.025 0.000 0.954 26 T HN 0.086 nan 8.240 nan 0.000 0.284 27 L N 2.958 124.170 121.223 -0.019 0.000 2.506 27 L HA 0.159 4.499 4.340 0.000 0.000 0.281 27 L C -1.658 175.211 176.870 -0.001 0.000 1.228 27 L CA -1.156 53.675 54.840 -0.015 0.000 0.850 27 L CB 0.138 42.179 42.059 -0.031 0.000 1.110 27 L HN 0.202 nan 8.230 nan 0.000 0.496 28 P HA -0.172 nan 4.420 nan 0.000 0.216 28 P C 1.595 178.921 177.300 0.042 0.000 1.150 28 P CA 1.041 64.157 63.100 0.027 0.000 0.837 28 P CB 0.085 31.801 31.700 0.027 0.000 0.786 29 I N -0.829 119.763 120.570 0.037 0.000 2.423 29 I HA -0.200 3.970 4.170 0.000 0.000 0.254 29 I C 1.711 177.877 176.117 0.082 0.000 1.151 29 I CA 1.448 62.791 61.300 0.072 0.000 1.421 29 I CB -0.744 37.279 38.000 0.038 0.000 1.079 29 I HN -0.144 nan 8.210 nan 0.000 0.431 30 L N -0.173 121.058 121.223 0.012 0.000 2.465 30 L HA 0.001 4.341 4.340 0.000 0.000 0.224 30 L C 2.128 179.045 176.870 0.079 0.000 1.145 30 L CA 0.804 55.648 54.840 0.006 0.000 0.834 30 L CB -1.026 41.012 42.059 -0.035 0.000 0.944 30 L HN 0.410 nan 8.230 nan 0.000 0.451 31 G N -0.878 107.974 108.800 0.087 0.000 3.042 31 G HA2 0.035 3.995 3.960 0.000 0.000 0.212 31 G HA3 0.035 3.995 3.960 0.000 0.000 0.212 31 G C 0.407 175.381 174.900 0.124 0.000 1.166 31 G CA -0.301 44.854 45.100 0.092 0.000 0.767 31 G HN 0.332 nan 8.290 nan 0.000 0.546 32 N N -0.304 118.500 118.700 0.173 0.000 2.443 32 N HA 0.570 5.310 4.740 0.000 0.000 0.293 32 N C -1.091 174.544 175.510 0.208 0.000 1.159 32 N CA -0.645 52.509 53.050 0.173 0.000 0.904 32 N CB 1.926 40.510 38.487 0.163 0.000 1.214 32 N HN -0.076 nan 8.380 nan 0.000 0.513 33 L N 1.929 123.194 121.223 0.070 0.000 2.309 33 L HA 0.404 4.744 4.340 0.000 0.000 0.282 33 L C -0.580 176.114 176.870 -0.294 0.000 1.036 33 L CA -0.904 53.914 54.840 -0.037 0.000 0.806 33 L CB 1.438 43.527 42.059 0.049 0.000 1.220 33 L HN 0.330 nan 8.230 nan 0.000 0.429 34 L N 4.767 125.604 121.223 -0.643 0.000 2.281 34 L HA 0.413 4.753 4.340 0.000 0.000 0.285 34 L C -0.812 175.855 176.870 -0.338 0.000 1.074 34 L CA 0.305 54.707 54.840 -0.731 0.000 0.817 34 L CB 0.475 41.789 42.059 -1.242 0.000 1.168 34 L HN 0.388 nan 8.230 nan 0.000 0.434 35 L N 5.989 127.077 121.223 -0.225 0.000 2.307 35 L HA 0.566 4.906 4.340 0.000 0.000 0.284 35 L C -0.472 176.340 176.870 -0.096 0.000 1.023 35 L CA -0.521 54.244 54.840 -0.125 0.000 0.810 35 L CB 1.498 43.523 42.059 -0.056 0.000 1.231 35 L HN 0.655 nan 8.230 nan 0.000 0.423 36 Q N 2.787 122.530 119.800 -0.096 0.000 2.271 36 Q HA 0.502 4.842 4.340 0.000 0.000 0.268 36 Q C -1.412 174.544 176.000 -0.073 0.000 1.021 36 Q CA -0.578 55.185 55.803 -0.066 0.000 0.802 36 Q CB 3.538 32.234 28.738 -0.070 0.000 1.282 36 Q HN 0.337 nan 8.270 nan 0.000 0.431 37 V N 1.636 121.538 119.914 -0.021 0.000 2.357 37 V HA 0.868 4.988 4.120 0.000 0.000 0.284 37 V C -0.693 175.412 176.094 0.018 0.000 1.018 37 V CA -0.414 61.879 62.300 -0.012 0.000 0.841 37 V CB 1.287 33.160 31.823 0.084 0.000 0.991 37 V HN 0.821 nan 8.190 nan 0.000 0.437 38 A N 3.432 126.250 122.820 -0.004 0.000 2.455 38 A HA 0.779 5.099 4.320 0.000 0.000 0.300 38 A C -0.428 177.166 177.584 0.016 0.000 1.040 38 A CA -0.375 51.671 52.037 0.015 0.000 0.697 38 A CB 1.242 20.238 19.000 -0.007 0.000 1.265 38 A HN 0.846 nan 8.150 nan 0.000 0.407 39 D N 0.310 120.744 120.400 0.057 0.000 3.369 39 D HA -0.198 4.442 4.640 0.000 0.000 0.217 39 D C 1.088 177.458 176.300 0.117 0.000 1.532 39 D CA 2.385 56.427 54.000 0.070 0.000 1.126 39 D CB -0.663 40.144 40.800 0.012 0.000 0.683 39 D HN 1.195 nan 8.370 nan 0.000 0.827 40 G N -0.674 108.144 108.800 0.030 0.000 3.591 40 G HA2 0.446 4.406 3.960 0.000 0.000 0.282 40 G HA3 0.446 4.406 3.960 0.000 0.000 0.282 40 G C -0.521 174.216 174.900 -0.271 0.000 1.238 40 G CA 0.322 45.333 45.100 -0.147 0.000 0.993 40 G HN 0.288 nan 8.290 nan 0.000 0.542 41 T N 0.435 114.859 114.554 -0.215 0.000 2.861 41 T HA 0.473 4.823 4.350 0.000 0.000 0.287 41 T C -1.166 173.399 174.700 -0.225 0.000 1.003 41 T CA -0.514 61.462 62.100 -0.207 0.000 0.977 41 T CB 2.465 71.249 68.868 -0.141 0.000 0.996 41 T HN 0.100 nan 8.240 nan 0.000 0.448 42 L N 2.570 123.629 121.223 -0.274 0.000 2.296 42 L HA 0.756 5.096 4.340 0.000 0.000 0.286 42 L C -0.535 176.190 176.870 -0.242 0.000 1.023 42 L CA 0.063 54.707 54.840 -0.327 0.000 0.812 42 L CB 1.429 43.159 42.059 -0.548 0.000 1.223 42 L HN 0.571 nan 8.230 nan 0.000 0.421 43 S N 5.499 121.085 115.700 -0.191 0.000 2.454 43 S HA 0.802 5.272 4.470 0.000 0.000 0.306 43 S C -0.848 173.677 174.600 -0.125 0.000 1.100 43 S CA -0.424 57.691 58.200 -0.141 0.000 1.087 43 S CB 1.303 64.440 63.200 -0.104 0.000 1.019 43 S HN 0.490 nan 8.310 nan 0.000 0.480 44 L N 2.631 123.801 121.223 -0.088 0.000 2.362 44 L HA 0.623 4.963 4.340 0.000 0.000 0.275 44 L C -0.095 176.761 176.870 -0.023 0.000 0.998 44 L CA -0.154 54.657 54.840 -0.049 0.000 0.820 44 L CB 2.119 44.189 42.059 0.018 0.000 1.270 44 L HN 0.557 nan 8.230 nan 0.000 0.415 45 T N 1.366 115.882 114.554 -0.063 0.000 2.881 45 T HA 0.735 5.085 4.350 0.000 0.000 0.290 45 T C -0.125 174.628 174.700 0.089 0.000 1.000 45 T CA -0.791 61.317 62.100 0.012 0.000 0.978 45 T CB 1.776 70.647 68.868 0.005 0.000 0.997 45 T HN 0.730 nan 8.240 nan 0.000 0.443 46 G N 0.769 109.687 108.800 0.197 0.000 2.452 46 G HA2 0.697 4.657 3.960 0.000 0.000 0.324 46 G HA3 0.697 4.657 3.960 0.000 0.000 0.324 46 G C -0.950 174.109 174.900 0.266 0.000 1.214 46 G CA -0.545 44.706 45.100 0.252 0.000 0.947 46 G HN 0.754 nan 8.290 nan 0.000 0.478 47 T N -0.894 113.804 114.554 0.241 0.000 2.821 47 T HA 0.484 4.834 4.350 0.000 0.000 0.306 47 T C -1.126 173.585 174.700 0.017 0.000 1.313 47 T CA -0.240 61.916 62.100 0.093 0.000 1.012 47 T CB 2.015 70.878 68.868 -0.008 0.000 1.298 47 T HN 0.612 nan 8.240 nan 0.000 0.502 48 D N 1.823 122.216 120.400 -0.011 0.000 2.594 48 D HA 0.259 4.899 4.640 0.000 0.000 0.256 48 D C 1.478 177.746 176.300 -0.052 0.000 1.393 48 D CA -0.093 53.893 54.000 -0.023 0.000 0.797 48 D CB -0.429 40.377 40.800 0.009 0.000 1.110 48 D HN 0.589 nan 8.370 nan 0.000 0.495 49 L N -0.976 120.197 121.223 -0.084 0.000 3.121 49 L HA -0.281 4.059 4.340 0.000 0.000 0.404 49 L C 1.593 178.416 176.870 -0.078 0.000 0.695 49 L CA 1.803 56.586 54.840 -0.094 0.000 3.096 49 L CB -1.190 40.818 42.059 -0.086 0.000 0.683 49 L HN 0.093 nan 8.230 nan 0.000 0.743 50 E N 0.417 120.582 120.200 -0.058 0.000 2.112 50 E HA 0.067 4.417 4.350 0.000 0.000 0.190 50 E C 0.841 177.389 176.600 -0.086 0.000 0.979 50 E CA 1.623 57.987 56.400 -0.061 0.000 0.814 50 E CB 0.212 29.895 29.700 -0.028 0.000 0.762 50 E HN 0.666 nan 8.360 nan 0.000 0.460 51 M N -1.480 118.086 119.600 -0.058 0.000 2.704 51 M HA 0.591 5.071 4.480 0.000 0.000 0.284 51 M C -0.862 175.410 176.300 -0.046 0.000 1.275 51 M CA -0.742 54.496 55.300 -0.103 0.000 0.811 51 M CB 3.073 35.683 32.600 0.017 0.000 1.741 51 M HN -0.297 nan 8.290 nan 0.000 0.458 52 E N 1.274 121.424 120.200 -0.084 0.000 2.352 52 E HA 0.589 4.939 4.350 0.000 0.000 0.280 52 E C -2.242 174.431 176.600 0.121 0.000 0.930 52 E CA -0.704 55.717 56.400 0.035 0.000 0.765 52 E CB 2.950 32.653 29.700 0.004 0.000 1.219 52 E HN 0.761 nan 8.360 nan 0.000 0.434 53 M N 4.407 124.130 119.600 0.205 0.000 2.142 53 M HA 0.384 4.864 4.480 0.000 0.000 0.299 53 M C -2.221 174.196 176.300 0.194 0.000 0.960 53 M CA -0.627 54.830 55.300 0.262 0.000 0.920 53 M CB 1.619 34.371 32.600 0.253 0.000 1.541 53 M HN 0.214 nan 8.290 nan 0.000 0.429 54 V N 4.366 124.385 119.914 0.176 0.000 2.459 54 V HA 0.954 5.074 4.120 0.000 0.000 0.295 54 V C -0.216 175.932 176.094 0.090 0.000 1.029 54 V CA -0.692 61.673 62.300 0.108 0.000 0.874 54 V CB 1.254 33.110 31.823 0.056 0.000 0.985 54 V HN 0.965 nan 8.190 nan 0.000 0.438 55 A N 5.819 128.642 122.820 0.006 0.000 2.350 55 A HA 0.891 5.211 4.320 0.000 0.000 0.324 55 A C -0.328 177.116 177.584 -0.234 0.000 1.118 55 A CA -0.850 51.059 52.037 -0.214 0.000 0.783 55 A CB 1.207 20.137 19.000 -0.117 0.000 1.236 55 A HN 0.819 nan 8.150 nan 0.000 0.457 56 R N 1.500 121.798 120.500 -0.336 0.000 2.480 56 R HA 0.626 4.966 4.340 0.000 0.000 0.306 56 R C -1.513 174.625 176.300 -0.270 0.000 0.958 56 R CA -0.651 55.302 56.100 -0.245 0.000 0.861 56 R CB 1.932 32.117 30.300 -0.191 0.000 1.171 56 R HN 0.379 nan 8.270 nan 0.000 0.445 57 V N 1.747 121.522 119.914 -0.232 0.000 2.604 57 V HA 0.487 4.607 4.120 0.000 0.000 0.305 57 V C 0.165 176.131 176.094 -0.213 0.000 1.043 57 V CA -1.046 61.121 62.300 -0.221 0.000 0.888 57 V CB 1.857 33.565 31.823 -0.191 0.000 0.995 57 V HN 0.933 nan 8.190 nan 0.000 0.429 58 A N 5.428 128.128 122.820 -0.199 0.000 2.450 58 A HA 0.647 4.968 4.320 0.000 0.000 0.255 58 A C -0.350 177.135 177.584 -0.166 0.000 1.096 58 A CA -0.134 51.797 52.037 -0.176 0.000 0.778 58 A CB -0.055 18.854 19.000 -0.152 0.000 1.031 58 A HN 0.815 nan 8.150 nan 0.000 0.494 59 L N 4.347 125.447 121.223 -0.206 0.000 2.272 59 L HA 0.228 4.568 4.340 0.000 0.000 0.284 59 L C 1.179 177.990 176.870 -0.097 0.000 1.045 59 L CA -0.581 54.135 54.840 -0.206 0.000 0.842 59 L CB 1.258 43.022 42.059 -0.491 0.000 1.224 59 L HN 0.763 nan 8.230 nan 0.000 0.430 60 V N -0.269 119.646 119.914 0.002 0.000 3.235 60 V HA 0.077 4.197 4.120 0.000 0.000 0.259 60 V C 0.906 177.059 176.094 0.099 0.000 1.133 60 V CA 0.340 62.670 62.300 0.049 0.000 1.128 60 V CB -0.503 31.351 31.823 0.053 0.000 0.757 60 V HN 0.749 nan 8.190 nan 0.000 0.469 61 Q N 0.631 120.508 119.800 0.128 0.000 2.204 61 Q HA 0.469 4.809 4.340 0.000 0.000 0.254 61 Q C -2.567 173.586 176.000 0.255 0.000 0.981 61 Q CA -2.286 53.609 55.803 0.154 0.000 0.897 61 Q CB 0.748 29.568 28.738 0.136 0.000 1.273 61 Q HN 0.186 nan 8.270 nan 0.000 0.464 62 P HA -0.089 nan 4.420 nan 0.000 0.265 62 P C -1.231 176.204 177.300 0.224 0.000 1.187 62 P CA 0.743 63.922 63.100 0.132 0.000 0.766 62 P CB 0.382 32.112 31.700 0.051 0.000 0.820 63 H N -0.245 118.866 119.070 0.068 0.000 3.017 63 H HA 0.538 5.094 4.556 0.000 0.000 0.346 63 H C -1.207 174.161 175.328 0.067 0.000 1.286 63 H CA -0.963 55.141 56.048 0.094 0.000 1.120 63 H CB 1.474 31.304 29.762 0.114 0.000 1.860 63 H HN 0.344 nan 8.280 nan 0.000 0.542 64 E N 1.697 121.985 120.200 0.147 0.000 2.248 64 E HA 0.302 4.652 4.350 0.000 0.000 0.267 64 E C -2.778 173.898 176.600 0.127 0.000 0.877 64 E CA -2.092 54.349 56.400 0.069 0.000 0.759 64 E CB 3.248 32.973 29.700 0.042 0.000 1.182 64 E HN 0.368 nan 8.360 nan 0.000 0.418 65 P HA 0.279 nan 4.420 nan 0.000 0.272 65 P C -0.116 177.222 177.300 0.063 0.000 1.223 65 P CA 0.092 63.245 63.100 0.087 0.000 0.784 65 P CB 1.188 32.925 31.700 0.061 0.000 0.923 66 G N -0.566 108.267 108.800 0.054 0.000 2.337 66 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 66 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 66 G C -2.180 172.738 174.900 0.029 0.000 1.335 66 G CA -0.014 45.109 45.100 0.038 0.000 0.875 66 G HN 0.616 nan 8.290 nan 0.000 0.579 67 A N -1.093 121.735 122.820 0.013 0.000 2.572 67 A HA 1.042 5.362 4.320 0.000 0.000 0.295 67 A C -0.312 177.263 177.584 -0.016 0.000 1.072 67 A CA 0.326 52.358 52.037 -0.008 0.000 0.691 67 A CB 1.925 20.913 19.000 -0.020 0.000 1.291 67 A HN 2.186 nan 8.150 nan 0.000 0.404 68 T N -0.608 113.920 114.554 -0.044 0.000 2.677 68 T HA 0.714 5.064 4.350 0.000 0.000 0.305 68 T C -1.202 173.440 174.700 -0.097 0.000 1.569 68 T CA 0.402 62.473 62.100 -0.049 0.000 0.984 68 T CB 1.450 70.293 68.868 -0.041 0.000 1.629 68 T HN 2.032 nan 8.240 nan 0.000 0.494 69 T N -0.369 114.139 114.554 -0.077 0.000 2.900 69 T HA 0.812 5.162 4.350 0.000 0.000 0.295 69 T C -0.489 174.171 174.700 -0.067 0.000 1.044 69 T CA -0.357 61.684 62.100 -0.099 0.000 0.995 69 T CB 1.128 69.985 68.868 -0.017 0.000 1.072 69 T HN 1.274 nan 8.240 nan 0.000 0.473 70 V N -1.360 118.504 119.914 -0.083 0.000 3.078 70 V HA 0.799 4.919 4.120 0.000 0.000 0.311 70 V C -3.250 172.853 176.094 0.014 0.000 1.138 70 V CA -3.320 58.942 62.300 -0.064 0.000 1.007 70 V CB 1.580 33.288 31.823 -0.191 0.000 1.045 70 V HN 0.690 nan 8.190 nan 0.000 0.432 71 P HA 0.206 nan 4.420 nan 0.000 0.261 71 P C 0.774 178.165 177.300 0.151 0.000 1.203 71 P CA 0.911 64.069 63.100 0.098 0.000 0.767 71 P CB 0.944 32.699 31.700 0.092 0.000 0.785 72 A N 5.303 128.215 122.820 0.153 0.000 1.849 72 A HA -0.276 4.044 4.320 0.000 0.000 0.217 72 A C 2.258 179.978 177.584 0.227 0.000 1.202 72 A CA 2.081 54.234 52.037 0.193 0.000 0.629 72 A CB -1.081 18.002 19.000 0.138 0.000 0.834 72 A HN 0.407 nan 8.150 nan 0.000 0.447 73 R N 0.102 120.705 120.500 0.172 0.000 2.113 73 R HA -0.177 4.163 4.340 0.000 0.000 0.244 73 R C 2.084 178.498 176.300 0.189 0.000 1.142 73 R CA 2.430 58.640 56.100 0.184 0.000 0.953 73 R CB -0.421 29.954 30.300 0.125 0.000 0.860 73 R HN 0.612 nan 8.270 nan 0.000 0.438 74 K N -1.101 119.393 120.400 0.156 0.000 2.025 74 K HA -0.124 4.196 4.320 0.000 0.000 0.207 74 K C 1.988 178.663 176.600 0.124 0.000 1.049 74 K CA 1.462 57.818 56.287 0.115 0.000 0.933 74 K CB -0.387 32.178 32.500 0.109 0.000 0.714 74 K HN 0.117 nan 8.250 nan 0.000 0.438 75 F N 1.228 121.196 119.950 0.031 0.000 2.134 75 F HA -0.205 4.322 4.527 0.000 0.000 0.299 75 F C 1.976 177.796 175.800 0.033 0.000 1.097 75 F CA 1.055 59.062 58.000 0.011 0.000 1.264 75 F CB -0.507 38.530 39.000 0.061 0.000 1.001 75 F HN -0.039 nan 8.300 nan 0.000 0.479 76 F N 1.417 121.309 119.950 -0.096 0.000 2.102 76 F HA -0.173 4.354 4.527 0.000 0.000 0.298 76 F C 2.225 177.914 175.800 -0.184 0.000 1.105 76 F CA 2.107 59.993 58.000 -0.190 0.000 1.239 76 F CB -0.904 38.063 39.000 -0.055 0.000 0.991 76 F HN -0.081 nan 8.300 nan 0.000 0.474 77 D N 0.623 120.878 120.400 -0.242 0.000 2.144 77 D HA -0.182 4.458 4.640 0.000 0.000 0.199 77 D C 2.507 178.583 176.300 -0.373 0.000 0.984 77 D CA 1.624 55.425 54.000 -0.331 0.000 0.834 77 D CB -0.369 40.366 40.800 -0.109 0.000 0.955 77 D HN 0.373 nan 8.370 nan 0.000 0.465 78 I N 0.359 120.705 120.570 -0.373 0.000 2.142 78 I HA -0.285 3.885 4.170 0.000 0.000 0.240 78 I C 2.444 178.264 176.117 -0.494 0.000 1.078 78 I CA 0.713 61.697 61.300 -0.526 0.000 1.343 78 I CB -0.188 37.394 38.000 -0.697 0.000 1.046 78 I HN 0.077 nan 8.210 nan 0.000 0.405 79 C N 0.191 119.177 119.300 -0.523 0.000 2.429 79 C HA -0.166 4.294 4.460 0.000 0.000 0.277 79 C C 2.954 177.713 174.990 -0.385 0.000 1.262 79 C CA 0.860 59.611 59.018 -0.445 0.000 1.733 79 C CB -1.221 26.208 27.740 -0.519 0.000 2.010 79 C HN 0.446 nan 8.230 nan 0.000 0.483 80 R N 0.742 120.921 120.500 -0.536 0.000 2.092 80 R HA -0.069 4.271 4.340 0.000 0.000 0.231 80 R C 2.230 178.352 176.300 -0.296 0.000 1.119 80 R CA 1.596 57.409 56.100 -0.479 0.000 0.970 80 R CB -0.542 29.292 30.300 -0.778 0.000 0.864 80 R HN 0.574 nan 8.270 nan 0.000 0.440 81 G N 0.629 109.260 108.800 -0.282 0.000 2.534 81 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 81 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 81 G C 0.588 175.422 174.900 -0.110 0.000 1.128 81 G CA 0.033 45.031 45.100 -0.170 0.000 0.784 81 G HN 0.113 nan 8.290 nan 0.000 0.542 82 L N 1.547 122.694 121.223 -0.127 0.000 2.453 82 L HA 0.274 4.614 4.340 0.000 0.000 0.261 82 L C -1.488 175.348 176.870 -0.056 0.000 1.179 82 L CA -1.932 52.871 54.840 -0.062 0.000 0.813 82 L CB 0.831 42.852 42.059 -0.063 0.000 1.110 82 L HN -0.013 nan 8.230 nan 0.000 0.466 83 P HA -0.033 nan 4.420 nan 0.000 0.269 83 P C -0.698 176.581 177.300 -0.036 0.000 1.215 83 P CA -0.301 62.782 63.100 -0.028 0.000 0.780 83 P CB 0.585 32.277 31.700 -0.014 0.000 0.898 84 E N 0.983 121.163 120.200 -0.034 0.000 2.414 84 E HA 0.097 4.447 4.350 0.000 0.000 0.263 84 E C 1.098 177.677 176.600 -0.035 0.000 1.000 84 E CA 1.054 57.433 56.400 -0.036 0.000 0.914 84 E CB -0.242 29.442 29.700 -0.028 0.000 0.948 84 E HN 0.810 nan 8.360 nan 0.000 0.444 85 G N 2.723 111.495 108.800 -0.046 0.000 2.143 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.249 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.249 85 G C 0.306 175.181 174.900 -0.043 0.000 0.981 85 G CA 0.252 45.323 45.100 -0.049 0.000 0.665 85 G HN 0.823 nan 8.290 nan 0.000 0.528 86 A N 0.101 122.897 122.820 -0.040 0.000 2.440 86 A HA 0.563 4.883 4.320 0.000 0.000 0.251 86 A C 0.508 178.080 177.584 -0.021 0.000 1.089 86 A CA 0.096 52.118 52.037 -0.025 0.000 0.779 86 A CB 0.378 19.364 19.000 -0.023 0.000 1.022 86 A HN 0.289 nan 8.150 nan 0.000 0.492 87 E N 1.752 121.951 120.200 -0.002 0.000 2.200 87 E HA 0.366 4.716 4.350 0.000 0.000 0.283 87 E C -0.772 175.846 176.600 0.030 0.000 1.015 87 E CA 0.062 56.471 56.400 0.014 0.000 0.819 87 E CB 1.248 30.960 29.700 0.019 0.000 1.081 87 E HN 0.530 nan 8.360 nan 0.000 0.397 88 I N 2.184 122.784 120.570 0.050 0.000 2.354 88 I HA 0.315 4.485 4.170 0.000 0.000 0.286 88 I C 0.004 176.148 176.117 0.044 0.000 1.007 88 I CA -0.796 60.539 61.300 0.058 0.000 1.167 88 I CB 1.527 39.570 38.000 0.071 0.000 1.320 88 I HN 0.335 nan 8.210 nan 0.000 0.458 89 A N 6.925 129.747 122.820 0.004 0.000 2.274 89 A HA 0.745 5.065 4.320 0.000 0.000 0.309 89 A C -0.462 177.027 177.584 -0.159 0.000 1.226 89 A CA -0.391 51.607 52.037 -0.065 0.000 0.853 89 A CB 0.844 19.829 19.000 -0.025 0.000 1.146 89 A HN 0.477 nan 8.150 nan 0.000 0.518 90 V N 3.715 123.382 119.914 -0.412 0.000 2.604 90 V HA 0.624 4.744 4.120 0.000 0.000 0.305 90 V C -0.373 175.480 176.094 -0.402 0.000 1.043 90 V CA -0.457 61.542 62.300 -0.502 0.000 0.888 90 V CB 1.600 32.820 31.823 -1.005 0.000 0.995 90 V HN 1.068 nan 8.190 nan 0.000 0.429 91 Q N 3.810 123.483 119.800 -0.213 0.000 2.309 91 Q HA 0.681 5.021 4.340 0.000 0.000 0.273 91 Q C -1.603 174.349 176.000 -0.080 0.000 1.040 91 Q CA -0.989 54.742 55.803 -0.121 0.000 0.834 91 Q CB 2.607 31.302 28.738 -0.072 0.000 1.345 91 Q HN 0.550 nan 8.270 nan 0.000 0.414 92 L N 2.209 123.402 121.223 -0.050 0.000 2.319 92 L HA 0.296 4.636 4.340 0.000 0.000 0.280 92 L C -0.650 176.207 176.870 -0.022 0.000 1.099 92 L CA 0.594 55.414 54.840 -0.034 0.000 0.828 92 L CB 0.617 42.665 42.059 -0.018 0.000 1.150 92 L HN 0.673 nan 8.230 nan 0.000 0.442 93 E N 5.136 125.324 120.200 -0.019 0.000 2.546 93 E HA 0.361 4.711 4.350 0.000 0.000 0.227 93 E C 0.768 177.363 176.600 -0.007 0.000 1.009 93 E CA 0.379 56.772 56.400 -0.012 0.000 0.813 93 E CB 0.746 30.440 29.700 -0.010 0.000 1.269 93 E HN 0.939 nan 8.360 nan 0.000 0.432 94 G N 3.534 112.331 108.800 -0.005 0.000 2.620 94 G HA2 -0.393 3.567 3.960 0.000 0.000 0.315 94 G HA3 -0.393 3.567 3.960 0.000 0.000 0.315 94 G C 0.849 175.748 174.900 -0.001 0.000 1.179 94 G CA 0.358 45.457 45.100 -0.002 0.000 0.971 94 G HN 0.463 nan 8.290 nan 0.000 0.544 95 E N 2.002 122.202 120.200 0.001 0.000 2.481 95 E HA 0.128 4.478 4.350 0.000 0.000 0.195 95 E C 1.546 178.147 176.600 0.002 0.000 1.047 95 E CA 0.517 56.919 56.400 0.004 0.000 0.867 95 E CB 0.279 29.983 29.700 0.007 0.000 0.858 95 E HN 0.495 nan 8.360 nan 0.000 0.513 96 R N -0.180 120.319 120.500 -0.001 0.000 2.837 96 R HA 0.528 4.868 4.340 0.000 0.000 0.271 96 R C -0.414 175.878 176.300 -0.013 0.000 0.993 96 R CA -0.682 55.417 56.100 -0.001 0.000 0.931 96 R CB 2.071 32.376 30.300 0.009 0.000 1.206 96 R HN -0.026 nan 8.270 nan 0.000 0.474 97 M N 2.763 122.351 119.600 -0.020 0.000 2.227 97 M HA 0.314 4.794 4.480 0.000 0.000 0.335 97 M C -1.490 174.802 176.300 -0.014 0.000 1.053 97 M CA -1.058 54.216 55.300 -0.043 0.000 0.973 97 M CB 1.304 33.846 32.600 -0.097 0.000 1.623 97 M HN 0.417 nan 8.290 nan 0.000 0.434 98 L N 6.810 128.023 121.223 -0.018 0.000 2.276 98 L HA 0.584 4.924 4.340 0.000 0.000 0.286 98 L C -1.473 175.410 176.870 0.022 0.000 1.061 98 L CA -0.175 54.674 54.840 0.015 0.000 0.807 98 L CB 1.345 43.404 42.059 -0.001 0.000 1.177 98 L HN 0.534 nan 8.230 nan 0.000 0.429 99 V N 6.282 126.267 119.914 0.118 0.000 2.417 99 V HA 0.645 4.765 4.120 0.000 0.000 0.291 99 V C -0.082 176.144 176.094 0.221 0.000 1.024 99 V CA -0.651 61.749 62.300 0.166 0.000 0.861 99 V CB 1.503 33.484 31.823 0.263 0.000 0.985 99 V HN 0.761 nan 8.190 nan 0.000 0.436 100 R N 2.622 123.201 120.500 0.132 0.000 2.686 100 R HA 0.802 5.143 4.340 0.000 0.000 0.283 100 R C -1.036 175.324 176.300 0.101 0.000 0.978 100 R CA -0.611 55.555 56.100 0.111 0.000 0.897 100 R CB 2.254 32.577 30.300 0.038 0.000 1.192 100 R HN 0.639 nan 8.270 nan 0.000 0.457 101 S N 0.785 116.550 115.700 0.108 0.000 2.626 101 S HA 0.514 4.984 4.470 0.000 0.000 0.275 101 S C 0.292 174.927 174.600 0.058 0.000 1.175 101 S CA 0.426 58.674 58.200 0.079 0.000 0.982 101 S CB 1.233 64.490 63.200 0.095 0.000 1.093 101 S HN 0.989 nan 8.310 nan 0.000 0.472 102 G N 5.072 113.890 108.800 0.031 0.000 2.602 102 G HA2 -0.284 3.676 3.960 0.000 0.000 0.310 102 G HA3 -0.284 3.676 3.960 0.000 0.000 0.310 102 G C 0.190 175.093 174.900 0.004 0.000 1.183 102 G CA 0.603 45.712 45.100 0.016 0.000 0.979 102 G HN 0.794 nan 8.290 nan 0.000 0.545 103 R N 0.682 121.180 120.500 -0.004 0.000 2.700 103 R HA 0.436 4.776 4.340 0.000 0.000 0.377 103 R C -0.374 175.891 176.300 -0.058 0.000 1.130 103 R CA 0.204 56.288 56.100 -0.028 0.000 1.055 103 R CB 0.691 30.975 30.300 -0.027 0.000 1.387 103 R HN 0.276 nan 8.270 nan 0.000 0.580 104 S N 0.863 116.535 115.700 -0.046 0.000 2.451 104 S HA 0.491 4.961 4.470 0.000 0.000 0.301 104 S C -0.240 174.220 174.600 -0.233 0.000 1.116 104 S CA -0.633 57.484 58.200 -0.138 0.000 1.093 104 S CB 1.974 65.228 63.200 0.090 0.000 1.017 104 S HN 0.216 nan 8.310 nan 0.000 0.482 105 R N 1.584 121.749 120.500 -0.559 0.000 2.621 105 R HA 0.650 4.990 4.340 0.000 0.000 0.292 105 R C -1.656 174.169 176.300 -0.793 0.000 0.969 105 R CA -0.510 55.337 56.100 -0.423 0.000 0.887 105 R CB 1.444 31.608 30.300 -0.226 0.000 1.180 105 R HN 0.522 nan 8.270 nan 0.000 0.450 106 F N -0.240 119.718 119.950 0.013 0.000 2.574 106 F HA 0.359 4.886 4.527 0.000 0.000 0.313 106 F C -0.190 175.622 175.800 0.020 0.000 1.130 106 F CA -0.741 57.273 58.000 0.024 0.000 0.936 106 F CB 2.511 41.538 39.000 0.046 0.000 1.219 106 F HN 0.245 nan 8.300 nan 0.000 0.445 107 S N 3.851 119.652 115.700 0.168 0.000 2.530 107 S HA 0.689 5.159 4.470 0.000 0.000 0.322 107 S C -0.628 174.033 174.600 0.103 0.000 1.085 107 S CA -0.574 57.685 58.200 0.098 0.000 1.096 107 S CB 0.618 63.846 63.200 0.047 0.000 0.988 107 S HN 0.419 nan 8.310 nan 0.000 0.466 108 L N 2.842 124.113 121.223 0.080 0.000 2.325 108 L HA 0.539 4.879 4.340 0.000 0.000 0.278 108 L C 0.777 177.664 176.870 0.029 0.000 1.023 108 L CA -0.715 54.162 54.840 0.062 0.000 0.811 108 L CB 1.720 43.807 42.059 0.047 0.000 1.249 108 L HN 0.659 nan 8.230 nan 0.000 0.431 109 S N 0.591 116.310 115.700 0.033 0.000 2.592 109 S HA 0.528 4.998 4.470 0.000 0.000 0.271 109 S C -0.022 174.585 174.600 0.012 0.000 1.326 109 S CA -0.450 57.764 58.200 0.023 0.000 1.024 109 S CB 1.281 64.499 63.200 0.030 0.000 0.921 109 S HN 0.728 nan 8.310 nan 0.000 0.527 110 T N -0.297 114.262 114.554 0.009 0.000 2.888 110 T HA 0.752 5.102 4.350 0.000 0.000 0.288 110 T C -0.681 174.031 174.700 0.020 0.000 1.063 110 T CA -1.061 61.041 62.100 0.004 0.000 1.010 110 T CB 0.815 69.677 68.868 -0.009 0.000 1.214 110 T HN 0.663 nan 8.240 nan 0.000 0.533 111 L N 0.764 122.003 121.223 0.027 0.000 2.464 111 L HA 0.471 4.811 4.340 0.000 0.000 0.266 111 L C -2.766 174.133 176.870 0.048 0.000 0.965 111 L CA -2.549 52.318 54.840 0.045 0.000 0.833 111 L CB 2.802 44.903 42.059 0.070 0.000 1.296 111 L HN 0.492 nan 8.230 nan 0.000 0.405 112 P HA -0.100 nan 4.420 nan 0.000 0.259 112 P C 0.271 177.611 177.300 0.066 0.000 1.163 112 P CA 0.364 63.490 63.100 0.044 0.000 0.760 112 P CB 0.796 32.520 31.700 0.040 0.000 0.762 113 A N 4.934 127.781 122.820 0.045 0.000 2.019 113 A HA -0.128 4.192 4.320 0.000 0.000 0.219 113 A C 2.082 179.723 177.584 0.095 0.000 1.164 113 A CA 1.784 53.851 52.037 0.051 0.000 0.644 113 A CB -1.234 17.767 19.000 0.002 0.000 0.805 113 A HN 0.546 nan 8.150 nan 0.000 0.449 114 A N -0.508 122.353 122.820 0.068 0.000 2.125 114 A HA -0.097 4.223 4.320 0.000 0.000 0.219 114 A C 1.311 178.941 177.584 0.077 0.000 1.156 114 A CA 1.540 53.616 52.037 0.065 0.000 0.671 114 A CB -0.239 18.786 19.000 0.042 0.000 0.794 114 A HN 0.441 nan 8.150 nan 0.000 0.459 115 D N -1.888 118.569 120.400 0.094 0.000 2.363 115 D HA 0.150 4.790 4.640 0.000 0.000 0.214 115 D C -0.372 175.991 176.300 0.105 0.000 1.093 115 D CA -0.216 53.832 54.000 0.079 0.000 0.837 115 D CB -0.002 40.833 40.800 0.058 0.000 0.948 115 D HN 0.378 nan 8.370 nan 0.000 0.507 116 F N 2.574 122.528 119.950 0.007 0.000 2.504 116 F HA 0.239 4.766 4.527 0.000 0.000 0.369 116 F C -1.941 173.864 175.800 0.008 0.000 1.082 116 F CA -2.156 55.849 58.000 0.008 0.000 1.216 116 F CB 0.653 39.659 39.000 0.009 0.000 1.108 116 F HN -0.258 nan 8.300 nan 0.000 0.554 117 P HA 0.094 nan 4.420 nan 0.000 0.265 117 P C -1.690 175.462 177.300 -0.248 0.000 1.193 117 P CA 0.242 63.112 63.100 -0.383 0.000 0.765 117 P CB 0.336 31.763 31.700 -0.455 0.000 0.823 118 N N 1.435 120.093 118.700 -0.069 0.000 2.287 118 N HA 0.332 5.072 4.740 0.000 0.000 0.289 118 N C -1.245 174.273 175.510 0.013 0.000 1.066 118 N CA -0.836 52.229 53.050 0.025 0.000 0.841 118 N CB 0.841 39.380 38.487 0.087 0.000 1.599 118 N HN 0.069 nan 8.380 nan 0.000 0.476 119 L N 1.565 122.804 121.223 0.027 0.000 2.462 119 L HA 0.157 4.497 4.340 0.000 0.000 0.272 119 L C 0.176 177.100 176.870 0.090 0.000 1.166 119 L CA -0.227 54.631 54.840 0.030 0.000 0.880 119 L CB 0.090 42.158 42.059 0.016 0.000 1.142 119 L HN 0.601 nan 8.230 nan 0.000 0.473 120 D N 2.583 123.029 120.400 0.077 0.000 2.419 120 D HA -0.020 4.620 4.640 0.000 0.000 0.236 120 D C -0.115 176.308 176.300 0.204 0.000 1.165 120 D CA 0.047 54.108 54.000 0.101 0.000 0.882 120 D CB 0.660 41.503 40.800 0.071 0.000 1.201 120 D HN 0.400 nan 8.370 nan 0.000 0.443 121 D N 0.817 121.302 120.400 0.142 0.000 2.400 121 D HA 0.116 4.756 4.640 0.000 0.000 0.238 121 D C 0.321 176.754 176.300 0.222 0.000 1.157 121 D CA 0.371 54.438 54.000 0.111 0.000 0.889 121 D CB 0.751 41.554 40.800 0.005 0.000 1.199 121 D HN 0.395 nan 8.370 nan 0.000 0.436 122 W N -0.398 120.890 121.300 -0.021 0.000 2.988 122 W HA 0.361 5.021 4.660 0.000 0.000 0.355 122 W C -1.143 175.365 176.519 -0.018 0.000 1.233 122 W CA -0.782 56.551 57.345 -0.020 0.000 1.176 122 W CB 0.647 30.092 29.460 -0.026 0.000 1.477 122 W HN 0.060 nan 8.180 nan 0.000 0.582 123 Q N 1.777 121.653 119.800 0.127 0.000 2.337 123 Q HA 0.354 4.694 4.340 0.000 0.000 0.266 123 Q C 0.096 176.159 176.000 0.105 0.000 1.023 123 Q CA -0.526 55.248 55.803 -0.050 0.000 0.829 123 Q CB 2.648 31.381 28.738 -0.008 0.000 1.306 123 Q HN 0.467 nan 8.270 nan 0.000 0.449 124 S N 0.772 116.440 115.700 -0.054 0.000 2.580 124 S HA 0.290 4.760 4.470 0.000 0.000 0.274 124 S C 0.419 175.050 174.600 0.051 0.000 1.329 124 S CA -0.417 57.851 58.200 0.114 0.000 1.036 124 S CB 1.293 64.511 63.200 0.029 0.000 0.919 124 S HN 0.608 nan 8.310 nan 0.000 0.515 125 E N 0.377 120.600 120.200 0.038 0.000 2.514 125 E HA 0.256 4.606 4.350 0.000 0.000 0.215 125 E C -0.751 175.818 176.600 -0.052 0.000 0.946 125 E CA 0.088 56.465 56.400 -0.038 0.000 1.038 125 E CB 1.139 30.773 29.700 -0.109 0.000 1.069 125 E HN 0.460 nan 8.360 nan 0.000 0.503 126 V N 1.545 121.454 119.914 -0.009 0.000 2.760 126 V HA 0.341 4.461 4.120 0.000 0.000 0.309 126 V C -0.932 175.238 176.094 0.127 0.000 1.077 126 V CA -0.687 61.654 62.300 0.068 0.000 0.910 126 V CB 2.265 34.143 31.823 0.092 0.000 1.008 126 V HN 0.022 nan 8.190 nan 0.000 0.424 127 E N 3.962 124.260 120.200 0.164 0.000 2.308 127 E HA 0.776 5.126 4.350 0.000 0.000 0.275 127 E C -1.725 175.008 176.600 0.221 0.000 0.890 127 E CA -0.542 55.907 56.400 0.081 0.000 0.754 127 E CB 2.925 32.632 29.700 0.013 0.000 1.207 127 E HN 0.591 nan 8.360 nan 0.000 0.426 128 F N -1.413 118.562 119.950 0.042 0.000 2.719 128 F HA 0.576 5.103 4.527 0.000 0.000 0.309 128 F C -0.965 174.862 175.800 0.046 0.000 1.138 128 F CA -1.030 56.993 58.000 0.038 0.000 0.943 128 F CB 1.034 40.060 39.000 0.044 0.000 1.304 128 F HN 0.234 nan 8.300 nan 0.000 0.445 129 T N 1.200 115.879 114.554 0.207 0.000 2.856 129 T HA 0.864 5.214 4.350 0.000 0.000 0.283 129 T C -0.945 173.882 174.700 0.213 0.000 1.008 129 T CA -0.622 61.549 62.100 0.118 0.000 0.997 129 T CB 1.753 70.659 68.868 0.062 0.000 0.992 129 T HN 1.477 nan 8.240 nan 0.000 0.454 130 L N -0.672 120.656 121.223 0.174 0.000 2.518 130 L HA 0.826 5.166 4.340 0.000 0.000 0.257 130 L C -3.340 173.599 176.870 0.114 0.000 0.980 130 L CA -2.804 52.138 54.840 0.170 0.000 0.837 130 L CB 1.479 43.686 42.059 0.248 0.000 1.410 130 L HN 0.323 nan 8.230 nan 0.000 0.410 131 P HA 0.138 nan 4.420 nan 0.000 0.266 131 P C -0.082 177.260 177.300 0.070 0.000 1.195 131 P CA -0.027 63.113 63.100 0.067 0.000 0.768 131 P CB 0.721 32.453 31.700 0.054 0.000 0.838 132 Q N 2.163 121.997 119.800 0.057 0.000 2.061 132 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 132 Q C 2.050 178.079 176.000 0.048 0.000 0.984 132 Q CA 2.085 57.919 55.803 0.052 0.000 0.846 132 Q CB -0.553 28.207 28.738 0.037 0.000 0.902 132 Q HN 0.580 nan 8.270 nan 0.000 0.421 133 A N 0.228 123.072 122.820 0.041 0.000 1.978 133 A HA -0.208 4.112 4.320 0.000 0.000 0.220 133 A C 2.173 179.782 177.584 0.042 0.000 1.170 133 A CA 1.943 54.002 52.037 0.036 0.000 0.636 133 A CB -0.762 18.256 19.000 0.030 0.000 0.810 133 A HN 0.345 nan 8.150 nan 0.000 0.448 134 T N -0.624 113.961 114.554 0.052 0.000 2.737 134 T HA -0.142 4.208 4.350 0.000 0.000 0.265 134 T C 1.921 176.662 174.700 0.068 0.000 1.038 134 T CA 1.812 63.944 62.100 0.055 0.000 1.144 134 T CB -0.262 68.645 68.868 0.064 0.000 0.866 134 T HN 0.460 nan 8.240 nan 0.000 0.434 135 M N 1.600 121.257 119.600 0.095 0.000 2.159 135 M HA 0.018 4.498 4.480 0.000 0.000 0.263 135 M C 1.991 178.346 176.300 0.092 0.000 1.063 135 M CA 1.587 56.962 55.300 0.125 0.000 1.110 135 M CB -0.381 32.305 32.600 0.143 0.000 1.374 135 M HN 0.071 nan 8.290 nan 0.000 0.411 136 K N -0.684 119.754 120.400 0.063 0.000 2.026 136 K HA -0.230 4.090 4.320 0.000 0.000 0.208 136 K C 2.214 178.840 176.600 0.043 0.000 1.048 136 K CA 1.604 57.919 56.287 0.046 0.000 0.929 136 K CB -0.224 32.295 32.500 0.032 0.000 0.713 136 K HN 0.223 nan 8.250 nan 0.000 0.439 137 R N 1.274 121.797 120.500 0.038 0.000 2.083 137 R HA -0.069 4.271 4.340 0.000 0.000 0.237 137 R C 2.126 178.438 176.300 0.021 0.000 1.137 137 R CA 1.615 57.735 56.100 0.033 0.000 0.951 137 R CB -0.909 29.407 30.300 0.026 0.000 0.851 137 R HN 0.320 nan 8.270 nan 0.000 0.434 138 L N -0.208 121.018 121.223 0.005 0.000 2.012 138 L HA -0.203 4.137 4.340 0.000 0.000 0.210 138 L C 2.453 179.281 176.870 -0.071 0.000 1.073 138 L CA 1.721 56.529 54.840 -0.053 0.000 0.748 138 L CB -0.391 41.633 42.059 -0.059 0.000 0.891 138 L HN 0.240 nan 8.230 nan 0.000 0.431 139 I N -0.769 119.797 120.570 -0.007 0.000 2.193 139 I HA -0.238 3.932 4.170 0.000 0.000 0.240 139 I C 2.462 178.600 176.117 0.034 0.000 1.084 139 I CA 1.165 62.471 61.300 0.009 0.000 1.365 139 I CB -0.352 37.696 38.000 0.081 0.000 1.064 139 I HN 0.254 nan 8.210 nan 0.000 0.410 140 E N 1.186 121.423 120.200 0.061 0.000 2.085 140 E HA -0.243 4.107 4.350 0.000 0.000 0.194 140 E C 2.264 178.968 176.600 0.172 0.000 0.994 140 E CA 1.384 57.846 56.400 0.103 0.000 0.801 140 E CB -0.236 29.512 29.700 0.079 0.000 0.743 140 E HN 0.515 nan 8.360 nan 0.000 0.453 141 A N 0.969 123.873 122.820 0.140 0.000 2.070 141 A HA -0.143 4.177 4.320 0.000 0.000 0.220 141 A C 2.208 179.960 177.584 0.281 0.000 1.159 141 A CA 1.973 54.152 52.037 0.236 0.000 0.656 141 A CB -0.375 18.703 19.000 0.130 0.000 0.800 141 A HN 0.396 nan 8.150 nan 0.000 0.453 142 T N -5.139 109.445 114.554 0.050 0.000 3.009 142 T HA 0.117 4.467 4.350 0.000 0.000 0.267 142 T C 1.600 176.122 174.700 -0.298 0.000 0.942 142 T CA 0.606 62.590 62.100 -0.194 0.000 0.883 142 T CB -0.226 68.494 68.868 -0.246 0.000 1.192 142 T HN 0.371 nan 8.240 nan 0.000 0.524 143 Q N 1.155 120.908 119.800 -0.079 0.000 2.133 143 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 143 Q C 1.917 177.899 176.000 -0.030 0.000 0.991 143 Q CA 2.370 58.159 55.803 -0.024 0.000 0.867 143 Q CB -0.558 28.227 28.738 0.077 0.000 0.911 143 Q HN 0.813 nan 8.270 nan 0.000 0.417 144 F N -0.906 119.074 119.950 0.052 0.000 2.373 144 F HA 0.003 4.530 4.527 0.000 0.000 0.300 144 F C 1.652 177.476 175.800 0.040 0.000 1.080 144 F CA 1.018 59.055 58.000 0.062 0.000 1.417 144 F CB -0.383 38.649 39.000 0.055 0.000 1.070 144 F HN -0.111 nan 8.300 nan 0.000 0.546 145 S N 0.344 115.646 115.700 -0.664 0.000 2.575 145 S HA 0.251 4.721 4.470 0.000 0.000 0.215 145 S C 0.795 175.237 174.600 -0.264 0.000 0.966 145 S CA -0.278 57.647 58.200 -0.460 0.000 0.911 145 S CB -0.305 62.532 63.200 -0.605 0.000 0.780 145 S HN 0.245 nan 8.310 nan 0.000 0.514 146 M N 1.816 121.288 119.600 -0.214 0.000 2.243 146 M HA 0.308 4.788 4.480 0.000 0.000 0.341 146 M C 0.559 176.674 176.300 -0.308 0.000 1.130 146 M CA -0.306 54.896 55.300 -0.163 0.000 1.162 146 M CB 0.313 32.864 32.600 -0.083 0.000 1.497 146 M HN 0.147 nan 8.290 nan 0.000 0.456 147 A N 1.865 124.532 122.820 -0.254 0.000 2.346 147 A HA 0.203 4.523 4.320 0.000 0.000 0.252 147 A C 0.475 177.851 177.584 -0.348 0.000 1.089 147 A CA -0.283 51.567 52.037 -0.313 0.000 0.797 147 A CB 0.205 19.087 19.000 -0.197 0.000 1.047 147 A HN 0.961 nan 8.150 nan 0.000 0.494 148 H N -0.253 118.829 119.070 0.019 0.000 2.348 148 H HA 0.154 4.710 4.556 0.000 0.000 0.313 148 H C 0.238 175.580 175.328 0.024 0.000 1.051 148 H CA 1.036 57.103 56.048 0.031 0.000 1.420 148 H CB 0.211 29.998 29.762 0.042 0.000 1.484 148 H HN 0.746 nan 8.280 nan 0.000 0.609 149 Q N 1.363 121.253 119.800 0.150 0.000 2.333 149 Q HA 0.125 4.465 4.340 0.000 0.000 0.365 149 Q C -0.713 175.314 176.000 0.044 0.000 0.882 149 Q CA -0.246 55.606 55.803 0.083 0.000 1.124 149 Q CB 1.670 30.454 28.738 0.078 0.000 1.345 149 Q HN 0.242 nan 8.270 nan 0.000 0.409 150 D N 0.588 120.991 120.400 0.006 0.000 2.372 150 D HA -0.004 4.636 4.640 0.000 0.000 0.243 150 D C 1.541 177.816 176.300 -0.043 0.000 1.121 150 D CA -0.013 53.960 54.000 -0.045 0.000 0.898 150 D CB 1.875 42.599 40.800 -0.127 0.000 1.202 150 D HN 0.144 nan 8.370 nan 0.000 0.428 151 V N 3.163 123.051 119.914 -0.043 0.000 2.287 151 V HA -0.194 3.926 4.120 0.000 0.000 0.248 151 V C 1.151 177.224 176.094 -0.036 0.000 1.053 151 V CA 1.195 63.489 62.300 -0.009 0.000 1.027 151 V CB -0.764 31.054 31.823 -0.009 0.000 0.646 151 V HN 0.402 nan 8.190 nan 0.000 0.447 152 R N 1.452 121.809 120.500 -0.238 0.000 3.206 152 R HA 0.185 4.525 4.340 0.000 0.000 0.209 152 R C 1.164 177.040 176.300 -0.707 0.000 1.632 152 R CA 0.347 56.064 56.100 -0.638 0.000 1.234 152 R CB -1.168 28.547 30.300 -0.976 0.000 1.270 152 R HN 0.828 nan 8.270 nan 0.000 0.665 153 Y N 0.007 120.128 120.300 -0.298 0.000 2.283 153 Y HA -0.362 4.188 4.550 0.000 0.000 0.285 153 Y C 1.406 177.245 175.900 -0.101 0.000 1.176 153 Y CA 0.842 58.853 58.100 -0.149 0.000 1.229 153 Y CB -0.994 37.447 38.460 -0.032 0.000 0.975 153 Y HN 0.566 nan 8.280 nan 0.000 0.537 154 Y N -0.669 119.401 120.300 -0.385 0.000 2.569 154 Y HA 0.066 4.616 4.550 0.000 0.000 0.293 154 Y C 1.549 177.461 175.900 0.020 0.000 1.144 154 Y CA 0.280 58.286 58.100 -0.157 0.000 1.321 154 Y CB -1.047 37.266 38.460 -0.244 0.000 0.982 154 Y HN 0.240 nan 8.280 nan 0.000 0.558 155 L N 0.423 121.482 121.223 -0.273 0.000 2.477 155 L HA 0.064 4.404 4.340 0.000 0.000 0.220 155 L C 0.804 177.660 176.870 -0.025 0.000 1.106 155 L CA 0.402 55.143 54.840 -0.165 0.000 0.851 155 L CB -0.321 41.513 42.059 -0.375 0.000 0.994 155 L HN 0.273 nan 8.230 nan 0.000 0.462 156 N N 0.347 119.039 118.700 -0.013 0.000 2.471 156 N HA 0.074 4.814 4.740 0.000 0.000 0.205 156 N C 0.514 176.076 175.510 0.085 0.000 1.251 156 N CA -0.090 52.976 53.050 0.027 0.000 0.843 156 N CB 0.265 38.785 38.487 0.056 0.000 1.044 156 N HN 0.268 nan 8.380 nan 0.000 0.461 157 G N -0.084 108.799 108.800 0.138 0.000 2.921 157 G HA2 0.589 4.549 3.960 0.000 0.000 0.291 157 G HA3 0.589 4.549 3.960 0.000 0.000 0.291 157 G C -1.628 173.351 174.900 0.133 0.000 1.370 157 G CA -0.634 44.550 45.100 0.140 0.000 0.847 157 G HN 0.042 nan 8.290 nan 0.000 0.532 158 M N 0.714 120.359 119.600 0.074 0.000 2.321 158 M HA 0.633 5.113 4.480 0.000 0.000 0.315 158 M C -1.489 174.703 176.300 -0.180 0.000 1.052 158 M CA -0.921 54.348 55.300 -0.053 0.000 0.936 158 M CB 2.017 34.634 32.600 0.028 0.000 1.639 158 M HN 0.474 nan 8.290 nan 0.000 0.433 159 L N 4.750 125.597 121.223 -0.627 0.000 2.331 159 L HA 0.503 4.843 4.340 0.000 0.000 0.278 159 L C -1.887 174.759 176.870 -0.374 0.000 1.106 159 L CA 0.545 54.999 54.840 -0.642 0.000 0.824 159 L CB 0.537 41.911 42.059 -1.141 0.000 1.142 159 L HN 0.604 nan 8.230 nan 0.000 0.443 160 F N 4.102 123.909 119.950 -0.239 0.000 2.427 160 F HA 0.460 4.987 4.527 0.000 0.000 0.348 160 F C 0.059 175.797 175.800 -0.102 0.000 1.125 160 F CA -0.475 57.452 58.000 -0.123 0.000 0.989 160 F CB 1.403 40.385 39.000 -0.031 0.000 1.165 160 F HN 0.501 nan 8.300 nan 0.000 0.442 161 E N 2.139 122.332 120.200 -0.012 0.000 2.210 161 E HA 0.452 4.802 4.350 0.000 0.000 0.266 161 E C -1.118 175.476 176.600 -0.010 0.000 0.883 161 E CA -0.725 55.668 56.400 -0.012 0.000 0.761 161 E CB 1.592 31.256 29.700 -0.061 0.000 1.156 161 E HN 0.582 nan 8.360 nan 0.000 0.412 162 T N 1.511 116.078 114.554 0.021 0.000 2.767 162 T HA 0.459 4.809 4.350 0.000 0.000 0.284 162 T C -0.316 174.372 174.700 -0.021 0.000 0.973 162 T CA -0.791 61.283 62.100 -0.043 0.000 0.996 162 T CB 1.249 70.102 68.868 -0.025 0.000 0.927 162 T HN 0.516 nan 8.240 nan 0.000 0.456 163 E N 2.555 122.726 120.200 -0.049 0.000 2.313 163 E HA 0.481 4.831 4.350 0.000 0.000 0.280 163 E C 0.605 177.184 176.600 -0.035 0.000 0.898 163 E CA -0.168 56.219 56.400 -0.022 0.000 0.803 163 E CB 0.784 30.483 29.700 -0.001 0.000 1.286 163 E HN 1.146 nan 8.360 nan 0.000 0.401 164 G N 4.473 113.258 108.800 -0.026 0.000 2.536 164 G HA2 -0.359 3.601 3.960 0.000 0.000 0.280 164 G HA3 -0.359 3.601 3.960 0.000 0.000 0.280 164 G C 0.391 175.263 174.900 -0.046 0.000 1.152 164 G CA 0.375 45.459 45.100 -0.027 0.000 0.970 164 G HN 0.599 nan 8.290 nan 0.000 0.549 165 E N 1.756 121.929 120.200 -0.046 0.000 2.499 165 E HA 0.321 4.671 4.350 0.000 0.000 0.207 165 E C 0.052 176.605 176.600 -0.078 0.000 1.034 165 E CA 0.108 56.474 56.400 -0.056 0.000 1.098 165 E CB -0.136 29.544 29.700 -0.033 0.000 1.148 165 E HN 0.506 nan 8.360 nan 0.000 0.447 166 E N 0.354 120.495 120.200 -0.098 0.000 2.367 166 E HA 0.387 4.737 4.350 0.000 0.000 0.273 166 E C -1.311 175.193 176.600 -0.160 0.000 0.903 166 E CA -0.825 55.508 56.400 -0.113 0.000 0.764 166 E CB 2.584 32.236 29.700 -0.079 0.000 1.252 166 E HN 0.074 nan 8.360 nan 0.000 0.446 167 L N 2.082 123.209 121.223 -0.160 0.000 2.322 167 L HA 0.604 4.944 4.340 0.000 0.000 0.281 167 L C -0.894 175.896 176.870 -0.133 0.000 1.014 167 L CA -0.563 54.184 54.840 -0.156 0.000 0.815 167 L CB 1.306 43.289 42.059 -0.127 0.000 1.247 167 L HN 0.508 nan 8.230 nan 0.000 0.421 168 R N 2.098 122.503 120.500 -0.159 0.000 2.744 168 R HA 0.654 4.994 4.340 0.000 0.000 0.279 168 R C -1.273 174.802 176.300 -0.375 0.000 0.977 168 R CA -0.378 55.573 56.100 -0.249 0.000 0.906 168 R CB 2.127 32.273 30.300 -0.257 0.000 1.197 168 R HN 0.715 nan 8.270 nan 0.000 0.463 169 T N -0.176 114.101 114.554 -0.463 0.000 2.863 169 T HA 0.666 5.016 4.350 0.000 0.000 0.285 169 T C -0.746 173.664 174.700 -0.483 0.000 1.009 169 T CA -0.720 61.008 62.100 -0.620 0.000 0.989 169 T CB 1.794 70.244 68.868 -0.697 0.000 1.004 169 T HN 0.217 nan 8.240 nan 0.000 0.455 170 V N 0.991 120.628 119.914 -0.463 0.000 2.760 170 V HA 0.900 5.020 4.120 0.000 0.000 0.309 170 V C -0.338 175.646 176.094 -0.184 0.000 1.077 170 V CA -0.943 61.173 62.300 -0.306 0.000 0.910 170 V CB 1.585 33.288 31.823 -0.199 0.000 1.008 170 V HN 1.424 nan 8.190 nan 0.000 0.424 171 A N 2.435 125.223 122.820 -0.054 0.000 2.520 171 A HA 0.960 5.280 4.320 0.000 0.000 0.298 171 A C -0.644 176.938 177.584 -0.004 0.000 1.051 171 A CA -0.489 51.573 52.037 0.041 0.000 0.690 171 A CB 2.339 21.257 19.000 -0.136 0.000 1.281 171 A HN 0.955 nan 8.150 nan 0.000 0.402 172 T N -0.008 114.549 114.554 0.005 0.000 2.886 172 T HA 0.501 4.851 4.350 0.000 0.000 0.330 172 T C -1.478 173.110 174.700 -0.187 0.000 1.488 172 T CA 0.210 62.235 62.100 -0.125 0.000 1.054 172 T CB 1.475 70.265 68.868 -0.129 0.000 1.348 172 T HN 0.872 nan 8.240 nan 0.000 0.489 173 D N 0.789 121.054 120.400 -0.225 0.000 2.513 173 D HA 0.351 4.991 4.640 0.000 0.000 0.222 173 D C 1.424 177.513 176.300 -0.352 0.000 1.210 173 D CA 0.674 54.518 54.000 -0.259 0.000 0.825 173 D CB 0.089 40.757 40.800 -0.219 0.000 1.037 173 D HN 1.174 nan 8.370 nan 0.000 0.506 174 G N 0.477 109.085 108.800 -0.318 0.000 2.258 174 G HA2 -0.315 3.645 3.960 0.000 0.000 0.233 174 G HA3 -0.315 3.645 3.960 0.000 0.000 0.233 174 G C 0.985 175.703 174.900 -0.304 0.000 1.006 174 G CA 0.309 45.202 45.100 -0.346 0.000 0.620 174 G HN 0.437 nan 8.290 nan 0.000 0.511 175 H N 0.372 119.374 119.070 -0.114 0.000 2.545 175 H HA 0.287 4.843 4.556 0.000 0.000 0.283 175 H C 1.562 176.780 175.328 -0.184 0.000 0.997 175 H CA 1.522 57.507 56.048 -0.106 0.000 1.269 175 H CB 0.551 30.260 29.762 -0.088 0.000 1.451 175 H HN 0.707 nan 8.280 nan 0.000 0.508 176 R N 0.206 120.597 120.500 -0.183 0.000 2.808 176 R HA 0.670 5.010 4.340 0.000 0.000 0.272 176 R C -1.443 174.781 176.300 -0.128 0.000 0.995 176 R CA -0.836 55.162 56.100 -0.169 0.000 0.917 176 R CB 1.907 32.021 30.300 -0.309 0.000 1.217 176 R HN 0.063 nan 8.270 nan 0.000 0.471 177 L N -0.161 121.026 121.223 -0.060 0.000 2.434 177 L HA 0.943 5.283 4.340 0.000 0.000 0.260 177 L C -1.512 175.314 176.870 -0.073 0.000 0.983 177 L CA -0.766 54.031 54.840 -0.073 0.000 0.820 177 L CB 2.431 44.468 42.059 -0.037 0.000 1.361 177 L HN 1.002 nan 8.230 nan 0.000 0.410 178 A N 3.386 126.101 122.820 -0.176 0.000 2.393 178 A HA 0.773 5.093 4.320 0.000 0.000 0.306 178 A C -1.796 175.572 177.584 -0.361 0.000 1.050 178 A CA -0.485 51.358 52.037 -0.323 0.000 0.724 178 A CB 2.000 20.812 19.000 -0.314 0.000 1.248 178 A HN 0.811 nan 8.150 nan 0.000 0.424 179 V N 1.891 121.517 119.914 -0.481 0.000 2.760 179 V HA 0.756 4.876 4.120 0.000 0.000 0.309 179 V C -1.178 174.645 176.094 -0.451 0.000 1.077 179 V CA -0.322 61.698 62.300 -0.467 0.000 0.910 179 V CB 1.372 32.864 31.823 -0.550 0.000 1.008 179 V HN 1.723 nan 8.190 nan 0.000 0.424 180 C N 5.630 124.698 119.300 -0.388 0.000 2.782 180 C HA 0.932 5.392 4.460 0.000 0.000 0.328 180 C C -0.446 174.391 174.990 -0.256 0.000 1.145 180 C CA 0.424 59.273 59.018 -0.280 0.000 1.358 180 C CB 1.102 28.718 27.740 -0.207 0.000 1.841 180 C HN 1.432 nan 8.230 nan 0.000 0.477 181 S N 6.770 122.358 115.700 -0.187 0.000 2.549 181 S HA 0.897 5.367 4.470 0.000 0.000 0.280 181 S C -1.145 173.398 174.600 -0.095 0.000 1.109 181 S CA -0.707 57.401 58.200 -0.152 0.000 0.905 181 S CB 1.683 64.794 63.200 -0.149 0.000 1.081 181 S HN 0.791 nan 8.310 nan 0.000 0.477 182 M N 2.336 121.888 119.600 -0.079 0.000 2.501 182 M HA 0.578 5.058 4.480 0.000 0.000 0.293 182 M C -3.041 173.230 176.300 -0.049 0.000 1.192 182 M CA -2.092 53.180 55.300 -0.048 0.000 0.886 182 M CB 2.157 34.741 32.600 -0.026 0.000 1.710 182 M HN 0.512 nan 8.290 nan 0.000 0.457 183 P HA 0.367 nan 4.420 nan 0.000 0.294 183 P C -0.073 177.214 177.300 -0.023 0.000 1.294 183 P CA -0.382 62.697 63.100 -0.035 0.000 0.827 183 P CB 1.146 32.833 31.700 -0.022 0.000 0.992 184 I N -1.069 119.479 120.570 -0.036 0.000 4.009 184 I HA 0.309 4.479 4.170 0.000 0.000 0.331 184 I C 1.072 177.193 176.117 0.007 0.000 1.462 184 I CA -0.205 61.092 61.300 -0.004 0.000 1.117 184 I CB -0.898 37.093 38.000 -0.014 0.000 1.091 184 I HN 0.609 nan 8.210 nan 0.000 0.410 185 G N 1.940 110.737 108.800 -0.005 0.000 2.186 185 G HA2 -0.299 3.661 3.960 0.000 0.000 0.266 185 G HA3 -0.299 3.661 3.960 0.000 0.000 0.266 185 G C 0.100 175.003 174.900 0.005 0.000 0.982 185 G CA 0.611 45.713 45.100 0.003 0.000 0.670 185 G HN 0.649 nan 8.290 nan 0.000 0.533 186 Q N 0.138 119.936 119.800 -0.004 0.000 2.333 186 Q HA 0.534 4.874 4.340 0.000 0.000 0.267 186 Q C -0.367 175.623 176.000 -0.017 0.000 1.012 186 Q CA -0.512 55.294 55.803 0.006 0.000 0.824 186 Q CB 1.798 30.561 28.738 0.041 0.000 1.290 186 Q HN 0.211 nan 8.270 nan 0.000 0.449 187 S N 3.037 118.735 115.700 -0.004 0.000 2.516 187 S HA 0.260 4.730 4.470 0.000 0.000 0.282 187 S C -0.227 174.367 174.600 -0.009 0.000 1.286 187 S CA -0.067 58.128 58.200 -0.009 0.000 1.066 187 S CB 0.033 63.233 63.200 0.001 0.000 0.884 187 S HN 0.332 nan 8.310 nan 0.000 0.491 188 L N 4.225 125.432 121.223 -0.026 0.000 2.370 188 L HA 0.558 4.898 4.340 0.000 0.000 0.266 188 L C -2.449 174.420 176.870 -0.002 0.000 1.002 188 L CA -2.438 52.389 54.840 -0.022 0.000 0.818 188 L CB 1.408 43.412 42.059 -0.093 0.000 1.325 188 L HN 0.348 nan 8.230 nan 0.000 0.418 189 P HA 0.187 nan 4.420 nan 0.000 0.274 189 P C -0.919 176.414 177.300 0.055 0.000 1.237 189 P CA -0.420 62.700 63.100 0.032 0.000 0.793 189 P CB 0.708 32.425 31.700 0.029 0.000 0.977 190 S N 1.006 116.745 115.700 0.064 0.000 2.474 190 S HA 0.285 4.755 4.470 0.000 0.000 0.276 190 S C -0.332 174.364 174.600 0.161 0.000 1.227 190 S CA 0.193 58.441 58.200 0.080 0.000 1.050 190 S CB -0.545 62.685 63.200 0.051 0.000 0.939 190 S HN 0.492 nan 8.310 nan 0.000 0.490 191 H N 0.894 119.978 119.070 0.024 0.000 2.974 191 H HA 0.570 5.126 4.556 0.000 0.000 0.366 191 H C -1.287 174.064 175.328 0.037 0.000 1.155 191 H CA -0.344 55.727 56.048 0.038 0.000 1.186 191 H CB 1.488 31.287 29.762 0.061 0.000 1.799 191 H HN 0.509 nan 8.280 nan 0.000 0.541 192 S N 2.734 118.210 115.700 -0.372 0.000 2.614 192 S HA 0.599 5.069 4.470 0.000 0.000 0.288 192 S C -1.157 173.257 174.600 -0.310 0.000 1.137 192 S CA -0.450 57.613 58.200 -0.229 0.000 0.992 192 S CB 1.143 64.266 63.200 -0.130 0.000 1.026 192 S HN 0.700 nan 8.310 nan 0.000 0.486 193 V N 0.607 120.429 119.914 -0.154 0.000 3.049 193 V HA 0.725 4.845 4.120 0.000 0.000 0.309 193 V C -1.222 174.841 176.094 -0.051 0.000 1.148 193 V CA -1.041 61.194 62.300 -0.108 0.000 0.990 193 V CB 1.602 33.388 31.823 -0.062 0.000 1.039 193 V HN 0.815 nan 8.190 nan 0.000 0.430 194 I N 2.740 123.288 120.570 -0.037 0.000 2.339 194 I HA 0.535 4.705 4.170 0.000 0.000 0.290 194 I C -0.420 175.714 176.117 0.028 0.000 0.994 194 I CA -0.914 60.380 61.300 -0.010 0.000 1.191 194 I CB 1.811 39.848 38.000 0.061 0.000 1.343 194 I HN 0.451 nan 8.210 nan 0.000 0.458 195 V N 8.218 128.174 119.914 0.069 0.000 2.439 195 V HA 0.298 4.418 4.120 0.000 0.000 0.282 195 V C -2.120 174.024 176.094 0.084 0.000 1.039 195 V CA -1.853 60.471 62.300 0.039 0.000 0.913 195 V CB 1.260 33.083 31.823 0.001 0.000 0.983 195 V HN 0.564 nan 8.190 nan 0.000 0.460 196 P HA 0.109 nan 4.420 nan 0.000 0.269 196 P C 0.811 178.168 177.300 0.095 0.000 1.209 196 P CA -0.152 63.000 63.100 0.086 0.000 0.776 196 P CB 0.568 32.306 31.700 0.064 0.000 0.876 197 R N 3.705 124.261 120.500 0.093 0.000 2.133 197 R HA -0.261 4.079 4.340 0.000 0.000 0.245 197 R C 1.399 177.747 176.300 0.080 0.000 1.137 197 R CA 2.112 58.264 56.100 0.088 0.000 0.947 197 R CB -0.370 29.983 30.300 0.089 0.000 0.865 197 R HN 0.354 nan 8.270 nan 0.000 0.437 198 K N -0.729 119.716 120.400 0.075 0.000 2.147 198 K HA -0.072 4.248 4.320 0.000 0.000 0.205 198 K C 2.070 178.719 176.600 0.082 0.000 1.049 198 K CA 1.210 57.537 56.287 0.066 0.000 0.936 198 K CB -0.201 32.338 32.500 0.064 0.000 0.722 198 K HN 0.498 nan 8.250 nan 0.000 0.446 199 G N 0.841 109.721 108.800 0.134 0.000 2.408 199 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 199 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 199 G C 1.553 176.509 174.900 0.094 0.000 1.150 199 G CA 0.460 45.711 45.100 0.251 0.000 0.776 199 G HN 0.073 nan 8.290 nan 0.000 0.542 200 V N 1.292 121.257 119.914 0.084 0.000 2.295 200 V HA -0.173 3.947 4.120 0.000 0.000 0.246 200 V C 2.789 178.881 176.094 -0.003 0.000 1.049 200 V CA 1.563 63.910 62.300 0.079 0.000 1.024 200 V CB -0.401 31.498 31.823 0.127 0.000 0.648 200 V HN 0.393 nan 8.190 nan 0.000 0.447 201 I N -0.102 120.461 120.570 -0.013 0.000 2.179 201 I HA -0.251 3.919 4.170 0.000 0.000 0.242 201 I C 2.630 178.660 176.117 -0.145 0.000 1.088 201 I CA 1.854 63.126 61.300 -0.047 0.000 1.357 201 I CB -0.376 37.612 38.000 -0.019 0.000 1.051 201 I HN 0.336 nan 8.210 nan 0.000 0.409 202 E N 1.340 121.403 120.200 -0.230 0.000 2.077 202 E HA -0.210 4.140 4.350 0.000 0.000 0.193 202 E C 2.201 178.415 176.600 -0.644 0.000 0.989 202 E CA 1.221 57.353 56.400 -0.446 0.000 0.800 202 E CB -0.238 29.114 29.700 -0.579 0.000 0.746 202 E HN 0.374 nan 8.360 nan 0.000 0.452 203 L N -0.478 120.349 121.223 -0.660 0.000 2.017 203 L HA -0.203 4.137 4.340 0.000 0.000 0.208 203 L C 2.375 179.107 176.870 -0.231 0.000 1.073 203 L CA 1.493 56.050 54.840 -0.471 0.000 0.745 203 L CB -0.265 41.673 42.059 -0.202 0.000 0.894 203 L HN 0.336 nan 8.230 nan 0.000 0.432 204 M N -0.058 119.456 119.600 -0.144 0.000 2.065 204 M HA -0.272 4.208 4.480 0.000 0.000 0.259 204 M C 2.355 178.589 176.300 -0.109 0.000 1.069 204 M CA 1.894 57.148 55.300 -0.076 0.000 1.110 204 M CB -0.542 32.038 32.600 -0.034 0.000 1.328 204 M HN 0.057 nan 8.290 nan 0.000 0.405 205 R N -0.136 120.277 120.500 -0.145 0.000 2.193 205 R HA -0.175 4.165 4.340 0.000 0.000 0.229 205 R C 2.146 178.330 176.300 -0.194 0.000 1.110 205 R CA 1.725 57.734 56.100 -0.151 0.000 0.988 205 R CB -0.566 29.640 30.300 -0.157 0.000 0.871 205 R HN 0.642 nan 8.270 nan 0.000 0.458 206 M N 0.663 120.120 119.600 -0.238 0.000 2.619 206 M HA 0.070 4.550 4.480 0.000 0.000 0.251 206 M C -0.581 175.607 176.300 -0.188 0.000 1.106 206 M CA 0.783 55.925 55.300 -0.263 0.000 1.086 206 M CB 0.260 32.691 32.600 -0.282 0.000 1.465 206 M HN 0.008 nan 8.290 nan 0.000 0.506 207 L N 1.814 122.962 121.223 -0.125 0.000 2.290 207 L HA 0.215 4.555 4.340 0.000 0.000 0.284 207 L C 0.026 176.855 176.870 -0.069 0.000 1.078 207 L CA -0.493 54.305 54.840 -0.070 0.000 0.815 207 L CB 0.730 42.768 42.059 -0.034 0.000 1.162 207 L HN 0.149 nan 8.230 nan 0.000 0.435 208 D N 2.714 123.084 120.400 -0.049 0.000 2.388 208 D HA 0.089 4.729 4.640 0.000 0.000 0.221 208 D C 1.521 177.815 176.300 -0.011 0.000 1.133 208 D CA 0.491 54.469 54.000 -0.036 0.000 0.831 208 D CB 0.939 41.724 40.800 -0.025 0.000 0.962 208 D HN 0.934 nan 8.370 nan 0.000 0.502 209 G N 1.176 109.973 108.800 -0.005 0.000 2.200 209 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 209 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 209 G C 0.870 175.778 174.900 0.013 0.000 0.993 209 G CA 0.377 45.481 45.100 0.005 0.000 0.701 209 G HN 0.546 nan 8.290 nan 0.000 0.524 210 G N -1.165 107.645 108.800 0.016 0.000 2.631 210 G HA2 0.390 4.350 3.960 0.000 0.000 0.271 210 G HA3 0.390 4.350 3.960 0.000 0.000 0.271 210 G C 0.740 175.656 174.900 0.026 0.000 1.302 210 G CA 0.618 45.732 45.100 0.023 0.000 1.002 210 G HN 0.199 nan 8.290 nan 0.000 0.519 211 D N -0.748 119.668 120.400 0.027 0.000 2.301 211 D HA -0.068 4.572 4.640 0.000 0.000 0.206 211 D C 0.314 176.632 176.300 0.031 0.000 0.979 211 D CA -0.128 53.888 54.000 0.027 0.000 0.874 211 D CB -0.095 40.718 40.800 0.023 0.000 0.968 211 D HN 0.220 nan 8.370 nan 0.000 0.510 212 N N 3.497 122.217 118.700 0.033 0.000 2.359 212 N HA 0.008 4.748 4.740 0.000 0.000 0.261 212 N C -2.049 173.486 175.510 0.042 0.000 1.267 212 N CA -0.197 52.876 53.050 0.037 0.000 0.864 212 N CB 0.679 39.192 38.487 0.044 0.000 1.063 212 N HN 0.308 nan 8.380 nan 0.000 0.474 213 P HA 0.073 nan 4.420 nan 0.000 0.274 213 P C -0.416 176.917 177.300 0.054 0.000 1.260 213 P CA -0.493 62.636 63.100 0.048 0.000 0.793 213 P CB 0.800 32.525 31.700 0.042 0.000 1.048 214 L N 0.816 122.075 121.223 0.060 0.000 2.313 214 L HA 0.570 4.910 4.340 0.000 0.000 0.283 214 L C -0.225 176.665 176.870 0.034 0.000 1.013 214 L CA -0.864 54.013 54.840 0.062 0.000 0.816 214 L CB 1.222 43.321 42.059 0.068 0.000 1.236 214 L HN 0.202 nan 8.230 nan 0.000 0.419 215 R N 3.878 124.403 120.500 0.042 0.000 2.229 215 R HA 0.679 5.019 4.340 0.000 0.000 0.332 215 R C -1.681 174.614 176.300 -0.009 0.000 0.989 215 R CA -0.387 55.704 56.100 -0.015 0.000 0.842 215 R CB 0.950 31.217 30.300 -0.054 0.000 1.119 215 R HN 0.524 nan 8.270 nan 0.000 0.456 216 V N 5.334 125.074 119.914 -0.291 0.000 2.483 216 V HA 0.446 4.566 4.120 0.000 0.000 0.295 216 V C -0.257 175.636 176.094 -0.336 0.000 1.035 216 V CA -0.625 61.438 62.300 -0.396 0.000 0.896 216 V CB 1.742 33.050 31.823 -0.859 0.000 0.986 216 V HN 0.715 nan 8.190 nan 0.000 0.447 217 Q N 4.226 123.986 119.800 -0.068 0.000 2.321 217 Q HA 0.659 4.999 4.340 0.000 0.000 0.270 217 Q C -1.385 174.722 176.000 0.178 0.000 1.032 217 Q CA -0.408 55.437 55.803 0.070 0.000 0.784 217 Q CB 2.872 31.715 28.738 0.173 0.000 1.264 217 Q HN 0.651 nan 8.270 nan 0.000 0.448 218 I N 1.234 121.909 120.570 0.175 0.000 2.465 218 I HA 0.660 4.830 4.170 0.000 0.000 0.291 218 I C 0.289 176.535 176.117 0.214 0.000 1.014 218 I CA -0.744 60.662 61.300 0.177 0.000 1.093 218 I CB 2.022 40.139 38.000 0.195 0.000 1.267 218 I HN 0.642 nan 8.210 nan 0.000 0.431 219 G N 1.737 110.658 108.800 0.201 0.000 3.013 219 G HA2 0.364 4.324 3.960 0.000 0.000 0.278 219 G HA3 0.364 4.324 3.960 0.000 0.000 0.278 219 G C 0.655 175.644 174.900 0.149 0.000 1.353 219 G CA -0.037 45.201 45.100 0.229 0.000 1.043 219 G HN 0.612 nan 8.290 nan 0.000 0.523 220 S N -1.050 114.734 115.700 0.140 0.000 2.447 220 S HA -0.049 4.421 4.470 0.000 0.000 0.233 220 S C 1.033 175.657 174.600 0.040 0.000 1.006 220 S CA 1.261 59.538 58.200 0.129 0.000 0.957 220 S CB -0.041 63.222 63.200 0.104 0.000 0.773 220 S HN 0.493 nan 8.310 nan 0.000 0.507 221 N N 0.865 119.537 118.700 -0.047 0.000 2.116 221 N HA 0.283 5.023 4.740 0.000 0.000 0.230 221 N C -1.182 174.143 175.510 -0.308 0.000 1.326 221 N CA -0.054 52.920 53.050 -0.128 0.000 0.867 221 N CB 0.628 39.061 38.487 -0.090 0.000 1.174 221 N HN 0.413 nan 8.380 nan 0.000 0.506 222 N N 0.348 118.756 118.700 -0.486 0.000 2.610 222 N HA 0.531 5.271 4.740 0.000 0.000 0.264 222 N C -1.627 173.449 175.510 -0.724 0.000 1.348 222 N CA -0.541 52.009 53.050 -0.835 0.000 0.819 222 N CB 2.577 39.991 38.487 -1.789 0.000 1.521 222 N HN -0.045 nan 8.380 nan 0.000 0.497 223 I N -0.090 120.106 120.570 -0.623 0.000 2.686 223 I HA 0.572 4.742 4.170 0.000 0.000 0.295 223 I C -1.471 174.473 176.117 -0.289 0.000 1.114 223 I CA -0.693 60.399 61.300 -0.346 0.000 1.038 223 I CB 1.774 39.616 38.000 -0.263 0.000 1.238 223 I HN 0.530 nan 8.210 nan 0.000 0.420 224 R N 5.729 126.203 120.500 -0.044 0.000 2.673 224 R HA 0.863 5.203 4.340 0.000 0.000 0.281 224 R C -2.103 174.175 176.300 -0.037 0.000 0.991 224 R CA -0.556 55.533 56.100 -0.019 0.000 0.896 224 R CB 2.117 32.553 30.300 0.227 0.000 1.201 224 R HN 0.695 nan 8.270 nan 0.000 0.457 225 A N 3.114 125.895 122.820 -0.064 0.000 2.374 225 A HA 0.537 4.857 4.320 0.000 0.000 0.305 225 A C -1.741 175.810 177.584 -0.055 0.000 1.053 225 A CA -0.739 51.304 52.037 0.009 0.000 0.726 225 A CB 1.063 20.118 19.000 0.092 0.000 1.229 225 A HN 0.863 nan 8.150 nan 0.000 0.431 226 H N 0.397 119.500 119.070 0.055 0.000 2.504 226 H HA 0.597 5.153 4.556 0.000 0.000 0.322 226 H C -0.675 174.695 175.328 0.071 0.000 1.055 226 H CA -0.610 55.479 56.048 0.068 0.000 1.231 226 H CB 1.620 31.398 29.762 0.026 0.000 1.417 226 H HN 0.339 nan 8.280 nan 0.000 0.472 227 V N 2.932 122.976 119.914 0.218 0.000 2.525 227 V HA 0.545 4.665 4.120 0.000 0.000 0.299 227 V C 1.098 177.326 176.094 0.222 0.000 1.034 227 V CA -0.119 62.288 62.300 0.177 0.000 0.863 227 V CB 1.152 33.056 31.823 0.135 0.000 0.999 227 V HN 1.157 nan 8.190 nan 0.000 0.423 228 G N 4.305 113.196 108.800 0.153 0.000 2.685 228 G HA2 -0.283 3.677 3.960 0.000 0.000 0.329 228 G HA3 -0.283 3.677 3.960 0.000 0.000 0.329 228 G C 0.312 175.254 174.900 0.070 0.000 1.271 228 G CA 0.833 46.008 45.100 0.125 0.000 1.003 228 G HN 0.705 nan 8.290 nan 0.000 0.549 229 D N 0.944 121.325 120.400 -0.032 0.000 2.491 229 D HA 0.384 5.024 4.640 0.000 0.000 0.228 229 D C -0.148 175.872 176.300 -0.465 0.000 1.183 229 D CA 0.330 54.176 54.000 -0.256 0.000 0.827 229 D CB -0.021 40.555 40.800 -0.373 0.000 0.989 229 D HN 0.134 nan 8.370 nan 0.000 0.494 230 F N 0.428 120.395 119.950 0.030 0.000 2.532 230 F HA 0.499 5.026 4.527 0.000 0.000 0.321 230 F C 0.313 176.137 175.800 0.041 0.000 1.089 230 F CA -0.887 57.132 58.000 0.032 0.000 0.926 230 F CB 2.026 41.040 39.000 0.025 0.000 1.168 230 F HN -0.298 nan 8.300 nan 0.000 0.459 231 I N 3.585 124.271 120.570 0.193 0.000 2.468 231 I HA 0.253 4.423 4.170 0.000 0.000 0.285 231 I C -1.355 174.830 176.117 0.112 0.000 1.039 231 I CA -0.636 60.690 61.300 0.043 0.000 1.074 231 I CB 1.761 39.733 38.000 -0.047 0.000 1.228 231 I HN 0.404 nan 8.210 nan 0.000 0.436 232 F N 6.009 125.917 119.950 -0.071 0.000 2.443 232 F HA 0.692 5.219 4.527 0.000 0.000 0.335 232 F C -0.161 175.598 175.800 -0.069 0.000 1.104 232 F CA -0.258 57.714 58.000 -0.047 0.000 1.013 232 F CB 1.737 40.707 39.000 -0.050 0.000 1.136 232 F HN 0.309 nan 8.300 nan 0.000 0.470 233 T N 4.454 118.468 114.554 -0.900 0.000 2.971 233 T HA 0.561 4.911 4.350 0.000 0.000 0.304 233 T C -1.593 172.549 174.700 -0.930 0.000 1.038 233 T CA -0.418 61.252 62.100 -0.717 0.000 1.007 233 T CB 1.012 69.750 68.868 -0.217 0.000 1.055 233 T HN 0.814 nan 8.240 nan 0.000 0.451 234 S N 3.243 118.474 115.700 -0.782 0.000 2.569 234 S HA 0.655 5.125 4.470 0.000 0.000 0.280 234 S C -0.689 173.667 174.600 -0.407 0.000 1.111 234 S CA -0.809 57.073 58.200 -0.530 0.000 0.887 234 S CB 1.258 64.221 63.200 -0.395 0.000 1.095 234 S HN 0.753 nan 8.310 nan 0.000 0.476 235 K N 1.635 121.864 120.400 -0.286 0.000 2.118 235 K HA 0.507 4.827 4.320 0.000 0.000 0.240 235 K C -0.557 175.932 176.600 -0.185 0.000 1.035 235 K CA -0.387 55.749 56.287 -0.252 0.000 0.899 235 K CB 0.363 32.763 32.500 -0.166 0.000 1.085 235 K HN 0.498 nan 8.250 nan 0.000 0.498 236 L N 0.484 121.620 121.223 -0.145 0.000 2.313 236 L HA 0.450 4.790 4.340 0.000 0.000 0.268 236 L C -0.558 176.308 176.870 -0.007 0.000 1.010 236 L CA -1.347 53.445 54.840 -0.079 0.000 0.814 236 L CB 1.810 43.816 42.059 -0.088 0.000 1.304 236 L HN 0.244 nan 8.230 nan 0.000 0.441 237 V N 0.039 119.982 119.914 0.048 0.000 2.539 237 V HA 0.238 4.358 4.120 0.000 0.000 0.292 237 V C -0.340 175.829 176.094 0.125 0.000 1.045 237 V CA -0.736 61.645 62.300 0.135 0.000 0.945 237 V CB 1.536 33.478 31.823 0.200 0.000 0.993 237 V HN 0.614 nan 8.190 nan 0.000 0.464 238 D N 2.615 123.123 120.400 0.180 0.000 2.225 238 D HA 0.632 5.272 4.640 0.000 0.000 0.249 238 D C 0.332 176.670 176.300 0.062 0.000 1.052 238 D CA 0.621 54.691 54.000 0.117 0.000 0.909 238 D CB 1.984 42.864 40.800 0.133 0.000 1.186 238 D HN 0.962 nan 8.370 nan 0.000 0.431 239 G N 1.040 109.813 108.800 -0.045 0.000 2.375 239 G HA2 -0.079 3.881 3.960 0.000 0.000 0.663 239 G HA3 -0.079 3.881 3.960 0.000 0.000 0.663 239 G C -0.926 173.796 174.900 -0.297 0.000 1.391 239 G CA -1.024 43.940 45.100 -0.228 0.000 0.949 239 G HN 0.375 nan 8.290 nan 0.000 0.646 240 R N 0.118 120.349 120.500 -0.447 0.000 2.216 240 R HA 0.364 4.704 4.340 0.000 0.000 0.332 240 R C -0.441 175.606 176.300 -0.421 0.000 1.056 240 R CA -0.411 55.496 56.100 -0.323 0.000 0.901 240 R CB 0.736 30.884 30.300 -0.253 0.000 1.039 240 R HN 0.400 nan 8.270 nan 0.000 0.456 241 F N 5.782 125.565 119.950 -0.279 0.000 2.412 241 F HA 0.259 4.786 4.527 0.000 0.000 0.348 241 F C -1.231 174.513 175.800 -0.093 0.000 1.102 241 F CA -1.730 56.185 58.000 -0.140 0.000 1.196 241 F CB 0.642 39.612 39.000 -0.050 0.000 1.144 241 F HN 0.438 nan 8.300 nan 0.000 0.541 242 P HA -0.052 nan 4.420 nan 0.000 0.268 242 P C -1.134 176.215 177.300 0.082 0.000 1.208 242 P CA -0.108 62.923 63.100 -0.115 0.000 0.777 242 P CB 0.584 32.161 31.700 -0.205 0.000 0.875 243 D N 1.179 121.600 120.400 0.036 0.000 2.347 243 D HA 0.011 4.651 4.640 0.000 0.000 0.235 243 D C 1.143 177.457 176.300 0.024 0.000 1.149 243 D CA -0.443 53.584 54.000 0.046 0.000 0.850 243 D CB 0.288 41.059 40.800 -0.047 0.000 1.061 243 D HN 0.346 nan 8.370 nan 0.000 0.487 244 Y N 4.188 124.498 120.300 0.015 0.000 2.333 244 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 244 Y C 1.772 177.659 175.900 -0.022 0.000 1.144 244 Y CA 0.993 59.087 58.100 -0.010 0.000 1.228 244 Y CB -0.394 38.052 38.460 -0.023 0.000 0.985 244 Y HN 0.274 nan 8.280 nan 0.000 0.542 245 R N 0.366 120.342 120.500 -0.874 0.000 2.152 245 R HA -0.064 4.276 4.340 0.000 0.000 0.232 245 R C 1.800 177.938 176.300 -0.272 0.000 1.117 245 R CA 1.268 56.971 56.100 -0.662 0.000 0.981 245 R CB -0.243 29.694 30.300 -0.605 0.000 0.870 245 R HN 0.319 nan 8.270 nan 0.000 0.451 246 R N 0.172 120.560 120.500 -0.186 0.000 2.276 246 R HA 0.070 4.410 4.340 0.000 0.000 0.196 246 R C 1.842 178.107 176.300 -0.059 0.000 0.961 246 R CA 0.489 56.529 56.100 -0.100 0.000 1.024 246 R CB 0.020 30.273 30.300 -0.079 0.000 0.940 246 R HN 0.127 nan 8.270 nan 0.000 0.480 247 V N 0.916 120.804 119.914 -0.044 0.000 2.949 247 V HA 0.089 4.209 4.120 0.000 0.000 0.245 247 V C 1.262 177.363 176.094 0.011 0.000 1.086 247 V CA 0.170 62.467 62.300 -0.006 0.000 1.097 247 V CB -0.087 31.745 31.823 0.014 0.000 0.762 247 V HN 0.091 nan 8.190 nan 0.000 0.470 248 L N 2.392 123.619 121.223 0.007 0.000 2.540 248 L HA 0.110 4.450 4.340 0.000 0.000 0.276 248 L C -2.066 174.817 176.870 0.020 0.000 1.212 248 L CA -1.217 53.638 54.840 0.025 0.000 0.893 248 L CB -0.427 41.644 42.059 0.020 0.000 1.138 248 L HN 0.114 nan 8.230 nan 0.000 0.491 249 P HA -0.040 nan 4.420 nan 0.000 0.263 249 P C -0.011 177.312 177.300 0.038 0.000 1.175 249 P CA 0.332 63.459 63.100 0.047 0.000 0.761 249 P CB 0.497 32.239 31.700 0.070 0.000 0.794 250 K N 1.773 122.190 120.400 0.029 0.000 2.243 250 K HA 0.051 4.371 4.320 0.000 0.000 0.201 250 K C 0.215 176.835 176.600 0.034 0.000 1.051 250 K CA 0.943 57.243 56.287 0.022 0.000 0.970 250 K CB 0.077 32.582 32.500 0.009 0.000 0.755 250 K HN 0.425 nan 8.250 nan 0.000 0.465 251 N N 1.165 119.892 118.700 0.046 0.000 2.687 251 N HA 0.100 4.840 4.740 0.000 0.000 0.275 251 N C -2.722 172.835 175.510 0.077 0.000 1.789 251 N CA -0.750 52.331 53.050 0.051 0.000 0.806 251 N CB 1.411 39.918 38.487 0.033 0.000 1.256 251 N HN 0.039 nan 8.380 nan 0.000 0.500 252 P HA 0.188 nan 4.420 nan 0.000 0.220 252 P C 0.090 177.519 177.300 0.215 0.000 1.806 252 P CA -0.097 63.110 63.100 0.179 0.000 0.976 252 P CB 0.397 32.213 31.700 0.194 0.000 1.952 253 D N 0.919 121.368 120.400 0.081 0.000 2.149 253 D HA -0.128 4.512 4.640 0.000 0.000 0.198 253 D C 0.467 176.705 176.300 -0.103 0.000 0.990 253 D CA 1.328 55.296 54.000 -0.054 0.000 0.839 253 D CB 0.139 40.920 40.800 -0.032 0.000 0.948 253 D HN 0.424 nan 8.370 nan 0.000 0.460 254 K N 0.921 121.388 120.400 0.113 0.000 2.316 254 K HA 0.225 4.545 4.320 0.000 0.000 0.289 254 K C -0.238 176.638 176.600 0.460 0.000 1.070 254 K CA 0.095 56.528 56.287 0.244 0.000 0.928 254 K CB 0.655 33.373 32.500 0.363 0.000 1.039 254 K HN 0.214 nan 8.250 nan 0.000 0.480 255 H N 2.709 121.910 119.070 0.218 0.000 2.539 255 H HA 0.276 4.832 4.556 0.000 0.000 0.332 255 H C -0.958 174.550 175.328 0.301 0.000 1.031 255 H CA -0.956 55.212 56.048 0.199 0.000 1.206 255 H CB 1.580 31.405 29.762 0.105 0.000 1.446 255 H HN 0.330 nan 8.280 nan 0.000 0.496 256 L N 3.208 124.648 121.223 0.363 0.000 2.322 256 L HA 0.435 4.775 4.340 0.000 0.000 0.281 256 L C -0.761 176.205 176.870 0.160 0.000 1.014 256 L CA -0.537 54.480 54.840 0.293 0.000 0.815 256 L CB 1.756 43.903 42.059 0.147 0.000 1.247 256 L HN 0.639 nan 8.230 nan 0.000 0.421 257 E N 4.134 124.420 120.200 0.142 0.000 2.222 257 E HA 0.785 5.135 4.350 0.000 0.000 0.267 257 E C -1.684 174.962 176.600 0.076 0.000 0.884 257 E CA -0.716 55.738 56.400 0.090 0.000 0.764 257 E CB 2.040 31.789 29.700 0.081 0.000 1.169 257 E HN 0.810 nan 8.360 nan 0.000 0.413 258 A N 2.541 125.396 122.820 0.057 0.000 2.606 258 A HA 0.679 4.999 4.320 0.000 0.000 0.293 258 A C -0.348 177.257 177.584 0.035 0.000 1.082 258 A CA -0.298 51.766 52.037 0.046 0.000 0.685 258 A CB 1.422 20.450 19.000 0.046 0.000 1.284 258 A HN 0.635 nan 8.150 nan 0.000 0.408 259 G N -0.287 108.529 108.800 0.027 0.000 2.299 259 G HA2 0.324 4.284 3.960 0.000 0.000 0.256 259 G HA3 0.324 4.284 3.960 0.000 0.000 0.256 259 G C 1.087 176.000 174.900 0.021 0.000 1.259 259 G CA 0.489 45.600 45.100 0.020 0.000 0.943 259 G HN 1.470 nan 8.290 nan 0.000 0.479 260 C N 2.264 121.575 119.300 0.018 0.000 2.401 260 C HA -0.138 4.322 4.460 0.000 0.000 0.276 260 C C 2.313 177.312 174.990 0.015 0.000 1.233 260 C CA 1.774 60.800 59.018 0.015 0.000 1.753 260 C CB -0.652 27.087 27.740 -0.001 0.000 2.029 260 C HN 0.894 nan 8.230 nan 0.000 0.478 261 D N -0.467 119.938 120.400 0.008 0.000 2.123 261 D HA -0.062 4.578 4.640 0.000 0.000 0.200 261 D C 2.103 178.408 176.300 0.009 0.000 0.976 261 D CA 0.920 54.924 54.000 0.005 0.000 0.831 261 D CB -0.122 40.678 40.800 -0.000 0.000 0.974 261 D HN 0.315 nan 8.370 nan 0.000 0.469 262 L N 0.352 121.578 121.223 0.005 0.000 2.093 262 L HA -0.071 4.269 4.340 0.000 0.000 0.208 262 L C 2.273 179.138 176.870 -0.009 0.000 1.085 262 L CA 0.844 55.680 54.840 -0.006 0.000 0.755 262 L CB -1.110 40.943 42.059 -0.011 0.000 0.904 262 L HN 0.261 nan 8.230 nan 0.000 0.435 263 L N 0.438 121.672 121.223 0.018 0.000 2.027 263 L HA -0.204 4.136 4.340 0.000 0.000 0.206 263 L C 2.680 179.641 176.870 0.150 0.000 1.074 263 L CA 1.860 56.733 54.840 0.054 0.000 0.745 263 L CB -0.663 41.467 42.059 0.119 0.000 0.898 263 L HN 0.197 nan 8.230 nan 0.000 0.433 264 K N -1.316 119.160 120.400 0.127 0.000 2.032 264 K HA -0.221 4.099 4.320 0.000 0.000 0.209 264 K C 2.018 178.677 176.600 0.098 0.000 1.048 264 K CA 1.603 57.965 56.287 0.125 0.000 0.927 264 K CB -0.107 32.413 32.500 0.034 0.000 0.712 264 K HN 0.350 nan 8.250 nan 0.000 0.441 265 Q N 0.064 119.889 119.800 0.041 0.000 2.170 265 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 265 Q C 2.077 178.080 176.000 0.004 0.000 0.976 265 Q CA 1.498 57.312 55.803 0.018 0.000 0.858 265 Q CB -0.319 28.419 28.738 -0.001 0.000 0.907 265 Q HN 0.468 nan 8.270 nan 0.000 0.433 266 A N 0.017 122.816 122.820 -0.034 0.000 1.873 266 A HA -0.116 4.204 4.320 0.000 0.000 0.215 266 A C 1.878 179.399 177.584 -0.104 0.000 1.186 266 A CA 0.963 52.932 52.037 -0.113 0.000 0.616 266 A CB -0.729 18.137 19.000 -0.224 0.000 0.823 266 A HN 0.245 nan 8.150 nan 0.000 0.442 267 F N 0.340 120.282 119.950 -0.012 0.000 2.171 267 F HA -0.079 4.448 4.527 0.000 0.000 0.300 267 F C 2.757 178.548 175.800 -0.014 0.000 1.090 267 F CA 0.771 58.766 58.000 -0.010 0.000 1.293 267 F CB -0.552 38.435 39.000 -0.021 0.000 1.013 267 F HN 0.262 nan 8.300 nan 0.000 0.486 268 A N 0.030 122.945 122.820 0.158 0.000 1.902 268 A HA -0.179 4.141 4.320 0.000 0.000 0.217 268 A C 2.362 179.975 177.584 0.048 0.000 1.181 268 A CA 1.554 53.638 52.037 0.078 0.000 0.623 268 A CB -0.572 18.454 19.000 0.043 0.000 0.818 268 A HN 0.295 nan 8.150 nan 0.000 0.443 269 R N -0.733 119.784 120.500 0.030 0.000 2.073 269 R HA -0.008 4.332 4.340 0.000 0.000 0.229 269 R C 2.495 178.805 176.300 0.017 0.000 1.120 269 R CA 1.086 57.193 56.100 0.011 0.000 0.967 269 R CB -0.423 29.872 30.300 -0.008 0.000 0.862 269 R HN 0.502 nan 8.270 nan 0.000 0.436 270 A N 1.312 124.146 122.820 0.024 0.000 1.933 270 A HA -0.105 4.215 4.320 0.000 0.000 0.218 270 A C 2.338 179.957 177.584 0.060 0.000 1.175 270 A CA 1.606 53.663 52.037 0.035 0.000 0.628 270 A CB -0.563 18.459 19.000 0.035 0.000 0.814 270 A HN 0.391 nan 8.150 nan 0.000 0.444 271 A N -0.003 122.864 122.820 0.078 0.000 2.024 271 A HA -0.104 4.216 4.320 0.000 0.000 0.220 271 A C 1.999 179.601 177.584 0.031 0.000 1.164 271 A CA 1.436 53.510 52.037 0.062 0.000 0.643 271 A CB -0.687 18.346 19.000 0.055 0.000 0.806 271 A HN 0.540 nan 8.150 nan 0.000 0.451 272 I N -0.684 119.900 120.570 0.023 0.000 2.264 272 I HA -0.231 3.939 4.170 0.000 0.000 0.248 272 I C 1.415 177.538 176.117 0.010 0.000 1.111 272 I CA 1.153 62.459 61.300 0.011 0.000 1.382 272 I CB -0.166 37.838 38.000 0.006 0.000 1.060 272 I HN 0.246 nan 8.210 nan 0.000 0.418 273 L N 0.452 121.685 121.223 0.016 0.000 2.791 273 L HA 0.170 4.510 4.340 0.000 0.000 0.239 273 L C 0.897 177.783 176.870 0.026 0.000 1.203 273 L CA -0.357 54.493 54.840 0.016 0.000 1.002 273 L CB -0.373 41.694 42.059 0.013 0.000 1.295 273 L HN 0.212 nan 8.230 nan 0.000 0.504 274 S N -1.398 114.320 115.700 0.030 0.000 2.672 274 S HA 0.198 4.668 4.470 0.000 0.000 0.276 274 S C 0.229 174.845 174.600 0.028 0.000 1.207 274 S CA -0.743 57.481 58.200 0.040 0.000 1.002 274 S CB 1.436 64.664 63.200 0.047 0.000 0.998 274 S HN 0.248 nan 8.310 nan 0.000 0.542 275 N N 1.014 119.742 118.700 0.048 0.000 2.411 275 N HA -0.052 4.688 4.740 0.000 0.000 0.261 275 N C 0.782 176.277 175.510 -0.025 0.000 1.248 275 N CA 0.387 53.460 53.050 0.038 0.000 0.885 275 N CB 0.363 38.928 38.487 0.131 0.000 1.062 275 N HN 0.781 nan 8.380 nan 0.000 0.471 276 E N 2.990 123.153 120.200 -0.061 0.000 2.204 276 E HA -0.179 4.171 4.350 0.000 0.000 0.195 276 E C 1.095 177.593 176.600 -0.170 0.000 0.990 276 E CA 1.212 57.557 56.400 -0.093 0.000 0.821 276 E CB 0.340 29.993 29.700 -0.079 0.000 0.750 276 E HN 0.632 nan 8.360 nan 0.000 0.477 277 K N -0.242 119.980 120.400 -0.297 0.000 2.029 277 K HA -0.007 4.313 4.320 0.000 0.000 0.205 277 K C 1.590 177.840 176.600 -0.583 0.000 1.042 277 K CA 0.947 56.891 56.287 -0.571 0.000 0.949 277 K CB 0.014 31.873 32.500 -1.068 0.000 0.740 277 K HN 0.059 nan 8.250 nan 0.000 0.442 278 F N 0.596 120.518 119.950 -0.046 0.000 2.754 278 F HA 0.188 4.715 4.527 0.000 0.000 0.297 278 F C 0.228 175.975 175.800 -0.089 0.000 1.122 278 F CA -0.257 57.703 58.000 -0.067 0.000 1.400 278 F CB 0.007 38.977 39.000 -0.050 0.000 1.117 278 F HN -0.143 nan 8.300 nan 0.000 0.587 279 R N 0.196 120.720 120.500 0.041 0.000 3.741 279 R HA -0.179 4.161 4.340 0.000 0.000 0.292 279 R C 0.558 176.878 176.300 0.032 0.000 1.176 279 R CA 0.612 56.713 56.100 0.001 0.000 0.794 279 R CB -2.388 27.862 30.300 -0.083 0.000 1.213 279 R HN 0.363 nan 8.270 nan 0.000 0.494 280 G N -0.035 108.812 108.800 0.079 0.000 2.403 280 G HA2 0.463 4.423 3.960 0.000 0.000 0.259 280 G HA3 0.463 4.423 3.960 0.000 0.000 0.259 280 G C -0.014 174.942 174.900 0.094 0.000 1.244 280 G CA 0.114 45.258 45.100 0.074 0.000 0.849 280 G HN 0.374 nan 8.290 nan 0.000 0.532 281 V N 0.246 120.237 119.914 0.129 0.000 2.962 281 V HA 0.770 4.890 4.120 0.000 0.000 0.313 281 V C -0.355 175.847 176.094 0.179 0.000 1.099 281 V CA -1.644 60.761 62.300 0.174 0.000 0.971 281 V CB 2.081 34.062 31.823 0.264 0.000 1.028 281 V HN 0.746 nan 8.190 nan 0.000 0.430 282 R N 2.124 122.738 120.500 0.190 0.000 2.460 282 R HA 0.761 5.101 4.340 0.000 0.000 0.303 282 R C -1.656 174.784 176.300 0.234 0.000 0.968 282 R CA -0.711 55.484 56.100 0.159 0.000 0.889 282 R CB 1.837 32.267 30.300 0.218 0.000 1.123 282 R HN 0.619 nan 8.270 nan 0.000 0.455 283 L N 3.675 124.969 121.223 0.119 0.000 2.313 283 L HA 0.376 4.716 4.340 0.000 0.000 0.283 283 L C -1.119 175.738 176.870 -0.022 0.000 1.013 283 L CA -0.403 54.536 54.840 0.166 0.000 0.816 283 L CB 0.958 43.156 42.059 0.233 0.000 1.236 283 L HN 0.464 nan 8.230 nan 0.000 0.419 284 Y N 2.830 123.132 120.300 0.003 0.000 2.388 284 Y HA 0.515 5.065 4.550 0.000 0.000 0.328 284 Y C -0.024 175.846 175.900 -0.050 0.000 0.963 284 Y CA -0.785 57.305 58.100 -0.017 0.000 1.240 284 Y CB 1.852 40.304 38.460 -0.013 0.000 1.118 284 Y HN 0.278 nan 8.280 nan 0.000 0.484 285 V N 4.851 124.758 119.914 -0.011 0.000 2.407 285 V HA 0.773 4.893 4.120 0.000 0.000 0.278 285 V C -0.348 175.720 176.094 -0.044 0.000 1.037 285 V CA -0.084 62.125 62.300 -0.152 0.000 0.900 285 V CB 0.951 32.487 31.823 -0.477 0.000 0.983 285 V HN 0.849 nan 8.190 nan 0.000 0.459 286 S N 3.648 119.371 115.700 0.039 0.000 2.697 286 S HA 0.527 4.997 4.470 0.000 0.000 0.289 286 S C -0.401 174.363 174.600 0.274 0.000 1.149 286 S CA -0.811 57.490 58.200 0.168 0.000 0.850 286 S CB 1.348 64.617 63.200 0.114 0.000 1.151 286 S HN 0.893 nan 8.310 nan 0.000 0.491 287 E N 0.779 121.120 120.200 0.235 0.000 2.729 287 E HA -0.043 4.307 4.350 0.000 0.000 0.246 287 E C -0.166 176.533 176.600 0.164 0.000 0.984 287 E CA 0.801 57.320 56.400 0.198 0.000 0.951 287 E CB -0.901 28.857 29.700 0.096 0.000 0.914 287 E HN 0.681 nan 8.360 nan 0.000 0.509 288 N N 2.745 121.564 118.700 0.198 0.000 2.678 288 N HA -0.300 4.440 4.740 0.000 0.000 0.249 288 N C -0.650 174.921 175.510 0.101 0.000 1.119 288 N CA 0.798 53.932 53.050 0.140 0.000 0.718 288 N CB -0.508 38.030 38.487 0.085 0.000 1.060 288 N HN 0.630 nan 8.380 nan 0.000 0.552 289 Q N 0.290 120.152 119.800 0.104 0.000 2.340 289 Q HA 0.643 4.983 4.340 0.000 0.000 0.276 289 Q C -2.112 173.902 176.000 0.022 0.000 1.048 289 Q CA -0.868 54.966 55.803 0.051 0.000 0.832 289 Q CB 1.725 30.489 28.738 0.043 0.000 1.373 289 Q HN 0.190 nan 8.270 nan 0.000 0.409 290 L N 2.701 123.922 121.223 -0.002 0.000 2.385 290 L HA 0.610 4.950 4.340 0.000 0.000 0.273 290 L C -1.769 175.086 176.870 -0.024 0.000 0.990 290 L CA -0.144 54.685 54.840 -0.017 0.000 0.821 290 L CB 1.823 43.860 42.059 -0.037 0.000 1.279 290 L HN 0.577 nan 8.230 nan 0.000 0.412 291 K N 5.696 126.108 120.400 0.020 0.000 2.358 291 K HA 0.640 4.960 4.320 0.000 0.000 0.260 291 K C -1.536 175.092 176.600 0.047 0.000 0.956 291 K CA -0.512 55.771 56.287 -0.007 0.000 0.834 291 K CB 1.102 33.576 32.500 -0.043 0.000 1.102 291 K HN 0.724 nan 8.250 nan 0.000 0.431 292 I N 3.765 124.305 120.570 -0.049 0.000 2.378 292 I HA 0.271 4.441 4.170 0.000 0.000 0.291 292 I C -0.132 175.985 176.117 0.001 0.000 0.992 292 I CA -0.638 60.643 61.300 -0.031 0.000 1.154 292 I CB 2.034 39.866 38.000 -0.280 0.000 1.315 292 I HN 0.678 nan 8.210 nan 0.000 0.448 293 T N 2.549 117.160 114.554 0.095 0.000 2.907 293 T HA 0.914 5.264 4.350 0.000 0.000 0.292 293 T C -0.725 174.033 174.700 0.097 0.000 1.043 293 T CA -0.885 61.252 62.100 0.062 0.000 1.003 293 T CB 2.285 71.178 68.868 0.042 0.000 1.084 293 T HN 0.716 nan 8.240 nan 0.000 0.483 294 A N 2.369 125.227 122.820 0.062 0.000 2.486 294 A HA 0.879 5.199 4.320 0.000 0.000 0.300 294 A C -1.150 176.462 177.584 0.047 0.000 1.048 294 A CA -1.145 50.933 52.037 0.069 0.000 0.696 294 A CB 1.311 20.352 19.000 0.068 0.000 1.278 294 A HN 1.170 nan 8.150 nan 0.000 0.405 295 N N 0.528 119.258 118.700 0.050 0.000 2.494 295 N HA 0.676 5.416 4.740 0.000 0.000 0.270 295 N C -0.999 174.536 175.510 0.042 0.000 1.285 295 N CA -0.840 52.233 53.050 0.038 0.000 0.812 295 N CB 1.142 39.649 38.487 0.034 0.000 1.557 295 N HN 0.642 nan 8.380 nan 0.000 0.487 296 N N -1.113 117.608 118.700 0.034 0.000 2.966 296 N HA 0.589 5.329 4.740 0.000 0.000 0.314 296 N C -2.406 173.125 175.510 0.035 0.000 1.397 296 N CA -1.988 51.084 53.050 0.038 0.000 0.776 296 N CB -0.171 38.331 38.487 0.025 0.000 1.576 296 N HN 0.240 nan 8.380 nan 0.000 0.592 297 P HA -0.141 nan 4.420 nan 0.000 0.216 297 P C 0.639 177.952 177.300 0.022 0.000 1.150 297 P CA 1.456 64.576 63.100 0.034 0.000 0.837 297 P CB 0.072 31.793 31.700 0.035 0.000 0.786 298 E N 0.053 120.262 120.200 0.016 0.000 2.526 298 E HA -0.149 4.201 4.350 0.000 0.000 0.198 298 E C 0.090 176.696 176.600 0.010 0.000 1.091 298 E CA 0.437 56.844 56.400 0.011 0.000 0.880 298 E CB -0.723 28.981 29.700 0.006 0.000 0.873 298 E HN 0.339 nan 8.360 nan 0.000 0.527 299 Q N 0.025 119.833 119.800 0.013 0.000 2.503 299 Q HA -0.169 4.171 4.340 0.000 0.000 0.267 299 Q C -0.750 175.255 176.000 0.008 0.000 1.030 299 Q CA 0.954 56.764 55.803 0.012 0.000 1.041 299 Q CB -1.724 27.019 28.738 0.009 0.000 1.406 299 Q HN 0.505 nan 8.270 nan 0.000 0.524 300 E N 0.755 120.961 120.200 0.009 0.000 2.349 300 E HA 0.335 4.685 4.350 0.000 0.000 0.262 300 E C -0.139 176.466 176.600 0.007 0.000 1.088 300 E CA -0.016 56.387 56.400 0.005 0.000 0.899 300 E CB 0.703 30.406 29.700 0.005 0.000 1.044 300 E HN 0.131 nan 8.360 nan 0.000 0.420 301 E N -0.029 120.173 120.200 0.002 0.000 2.308 301 E HA 0.556 4.906 4.350 0.000 0.000 0.275 301 E C -1.564 175.033 176.600 -0.004 0.000 0.890 301 E CA -0.843 55.557 56.400 0.001 0.000 0.754 301 E CB 2.044 31.740 29.700 -0.006 0.000 1.207 301 E HN 0.450 nan 8.360 nan 0.000 0.426 302 A N 2.568 125.387 122.820 -0.001 0.000 2.342 302 A HA 0.613 4.933 4.320 0.000 0.000 0.323 302 A C -0.823 176.749 177.584 -0.020 0.000 1.125 302 A CA -0.540 51.492 52.037 -0.008 0.000 0.785 302 A CB 1.398 20.400 19.000 0.002 0.000 1.221 302 A HN 0.663 nan 8.150 nan 0.000 0.463 303 E N 1.701 121.878 120.200 -0.037 0.000 2.275 303 E HA 0.466 4.816 4.350 0.000 0.000 0.270 303 E C -1.451 175.110 176.600 -0.066 0.000 0.882 303 E CA -0.462 55.903 56.400 -0.058 0.000 0.758 303 E CB 1.334 30.991 29.700 -0.072 0.000 1.195 303 E HN 0.591 nan 8.360 nan 0.000 0.419 304 E N 4.114 124.264 120.200 -0.085 0.000 2.256 304 E HA 0.436 4.786 4.350 0.000 0.000 0.268 304 E C -0.736 175.802 176.600 -0.103 0.000 0.877 304 E CA -0.658 55.683 56.400 -0.099 0.000 0.757 304 E CB 2.121 31.737 29.700 -0.140 0.000 1.183 304 E HN 0.524 nan 8.360 nan 0.000 0.418 305 I N 3.549 124.069 120.570 -0.083 0.000 2.436 305 I HA 0.412 4.582 4.170 0.000 0.000 0.289 305 I C -0.504 175.575 176.117 -0.063 0.000 1.010 305 I CA -0.607 60.651 61.300 -0.069 0.000 1.098 305 I CB 1.287 39.256 38.000 -0.053 0.000 1.266 305 I HN 0.207 nan 8.210 nan 0.000 0.434 306 L N 4.924 126.111 121.223 -0.059 0.000 2.388 306 L HA 0.498 4.838 4.340 0.000 0.000 0.264 306 L C -1.001 175.858 176.870 -0.019 0.000 0.998 306 L CA -0.986 53.826 54.840 -0.046 0.000 0.817 306 L CB 2.336 44.355 42.059 -0.067 0.000 1.338 306 L HN 0.441 nan 8.230 nan 0.000 0.414 307 D N 2.129 122.525 120.400 -0.006 0.000 2.256 307 D HA 0.487 5.127 4.640 0.000 0.000 0.250 307 D C -0.261 176.053 176.300 0.023 0.000 1.093 307 D CA 0.129 54.137 54.000 0.013 0.000 0.882 307 D CB 2.189 42.997 40.800 0.013 0.000 1.185 307 D HN 0.288 nan 8.370 nan 0.000 0.437 308 V N -0.821 119.121 119.914 0.045 0.000 3.202 308 V HA 0.615 4.735 4.120 0.000 0.000 0.306 308 V C -0.318 175.833 176.094 0.095 0.000 1.283 308 V CA -0.881 61.457 62.300 0.063 0.000 1.065 308 V CB 1.898 33.760 31.823 0.064 0.000 1.079 308 V HN 0.370 nan 8.190 nan 0.000 0.448 309 T N 2.556 117.178 114.554 0.114 0.000 2.753 309 T HA 0.671 5.021 4.350 0.000 0.000 0.297 309 T C -1.346 173.485 174.700 0.218 0.000 0.981 309 T CA 0.162 62.338 62.100 0.127 0.000 0.956 309 T CB -0.105 68.818 68.868 0.093 0.000 0.936 309 T HN 0.948 nan 8.240 nan 0.000 0.463 310 Y N 1.493 121.822 120.300 0.048 0.000 2.348 310 Y HA 0.389 4.939 4.550 0.000 0.000 0.321 310 Y C -0.008 175.918 175.900 0.042 0.000 1.163 310 Y CA -0.685 57.448 58.100 0.055 0.000 1.070 310 Y CB 1.618 40.115 38.460 0.061 0.000 1.250 310 Y HN 0.492 nan 8.280 nan 0.000 0.425 311 S N 2.917 118.274 115.700 -0.571 0.000 2.701 311 S HA 0.286 4.756 4.470 0.000 0.000 0.242 311 S C 0.642 174.899 174.600 -0.571 0.000 1.025 311 S CA 0.138 58.092 58.200 -0.411 0.000 1.016 311 S CB 0.467 63.543 63.200 -0.206 0.000 0.977 311 S HN 0.947 nan 8.310 nan 0.000 0.546 312 G N 1.487 109.539 108.800 -1.246 0.000 2.516 312 G HA2 0.625 4.585 3.960 0.000 0.000 0.276 312 G HA3 0.625 4.585 3.960 0.000 0.000 0.276 312 G C 0.078 174.887 174.900 -0.152 0.000 1.390 312 G CA -0.237 44.473 45.100 -0.651 0.000 1.050 312 G HN 0.463 nan 8.290 nan 0.000 0.519 313 A N -0.976 121.887 122.820 0.072 0.000 2.386 313 A HA 0.449 4.769 4.320 0.000 0.000 0.248 313 A C 0.400 178.139 177.584 0.259 0.000 1.082 313 A CA -0.215 51.903 52.037 0.135 0.000 0.789 313 A CB 0.180 19.232 19.000 0.087 0.000 1.025 313 A HN 0.627 nan 8.150 nan 0.000 0.490 314 E N 0.112 120.418 120.200 0.176 0.000 2.373 314 E HA 0.443 4.793 4.350 0.000 0.000 0.267 314 E C -0.141 176.509 176.600 0.085 0.000 1.032 314 E CA 0.298 56.787 56.400 0.148 0.000 0.889 314 E CB 0.706 30.473 29.700 0.112 0.000 0.984 314 E HN 0.672 nan 8.360 nan 0.000 0.425 315 M N -0.212 119.408 119.600 0.034 0.000 2.643 315 M HA 0.472 4.952 4.480 0.000 0.000 0.276 315 M C -1.655 174.578 176.300 -0.112 0.000 1.200 315 M CA -0.858 54.428 55.300 -0.023 0.000 0.863 315 M CB 2.123 34.722 32.600 -0.002 0.000 1.711 315 M HN 0.153 nan 8.290 nan 0.000 0.492 316 E N 1.562 121.649 120.200 -0.190 0.000 2.238 316 E HA 0.844 5.194 4.350 0.000 0.000 0.267 316 E C -1.566 174.874 176.600 -0.266 0.000 0.887 316 E CA -0.926 55.247 56.400 -0.378 0.000 0.769 316 E CB 3.498 32.859 29.700 -0.564 0.000 1.187 316 E HN 0.678 nan 8.360 nan 0.000 0.416 317 I N 0.711 121.124 120.570 -0.263 0.000 2.722 317 I HA 0.499 4.669 4.170 0.000 0.000 0.292 317 I C -0.951 174.989 176.117 -0.296 0.000 1.267 317 I CA -0.455 60.687 61.300 -0.265 0.000 1.036 317 I CB 1.738 39.614 38.000 -0.206 0.000 1.281 317 I HN 0.653 nan 8.210 nan 0.000 0.423 318 G N 5.147 113.703 108.800 -0.407 0.000 2.410 318 G HA2 0.745 4.705 3.960 0.000 0.000 0.330 318 G HA3 0.745 4.705 3.960 0.000 0.000 0.330 318 G C -1.669 172.900 174.900 -0.551 0.000 1.142 318 G CA -0.249 44.670 45.100 -0.302 0.000 0.902 318 G HN 0.392 nan 8.290 nan 0.000 0.491 319 F N -0.670 119.294 119.950 0.024 0.000 2.668 319 F HA 0.340 4.868 4.527 0.000 0.000 0.309 319 F C -0.123 175.671 175.800 -0.010 0.000 1.117 319 F CA -1.271 56.741 58.000 0.019 0.000 0.951 319 F CB 2.137 41.139 39.000 0.004 0.000 1.323 319 F HN 0.391 nan 8.300 nan 0.000 0.451 320 N N 1.564 120.386 118.700 0.204 0.000 2.420 320 N HA 0.038 4.778 4.740 0.000 0.000 0.262 320 N C 0.744 176.219 175.510 -0.059 0.000 1.144 320 N CA 0.318 53.333 53.050 -0.058 0.000 0.952 320 N CB 1.594 39.817 38.487 -0.439 0.000 1.081 320 N HN 0.640 nan 8.380 nan 0.000 0.480 321 V N 3.758 123.646 119.914 -0.044 0.000 2.594 321 V HA -0.185 3.935 4.120 0.000 0.000 0.253 321 V C 1.864 177.884 176.094 -0.125 0.000 1.069 321 V CA 1.919 64.178 62.300 -0.067 0.000 1.082 321 V CB -0.328 31.519 31.823 0.040 0.000 0.680 321 V HN 0.728 nan 8.190 nan 0.000 0.469 322 S N -0.775 114.837 115.700 -0.146 0.000 2.368 322 S HA -0.129 4.341 4.470 0.000 0.000 0.224 322 S C 1.745 176.339 174.600 -0.010 0.000 1.029 322 S CA 1.477 59.612 58.200 -0.108 0.000 0.988 322 S CB -0.382 62.739 63.200 -0.132 0.000 0.838 322 S HN 0.726 nan 8.310 nan 0.000 0.462 323 Y N 1.481 121.764 120.300 -0.028 0.000 2.224 323 Y HA -0.037 4.513 4.550 0.000 0.000 0.289 323 Y C 2.460 178.276 175.900 -0.140 0.000 1.146 323 Y CA -0.362 57.731 58.100 -0.012 0.000 1.182 323 Y CB -1.277 37.209 38.460 0.044 0.000 0.983 323 Y HN 0.062 nan 8.280 nan 0.000 0.524 324 V N -0.260 119.589 119.914 -0.108 0.000 2.323 324 V HA -0.255 3.865 4.120 0.000 0.000 0.244 324 V C 2.400 178.277 176.094 -0.362 0.000 1.041 324 V CA 1.392 63.467 62.300 -0.376 0.000 1.025 324 V CB -0.815 30.568 31.823 -0.735 0.000 0.656 324 V HN 0.311 nan 8.190 nan 0.000 0.451 325 L N -0.203 120.850 121.223 -0.283 0.000 2.083 325 L HA -0.182 4.158 4.340 0.000 0.000 0.209 325 L C 2.393 179.102 176.870 -0.268 0.000 1.083 325 L CA 1.478 56.187 54.840 -0.218 0.000 0.752 325 L CB -0.714 41.268 42.059 -0.128 0.000 0.899 325 L HN 0.338 nan 8.230 nan 0.000 0.433 326 D N -0.369 119.864 120.400 -0.280 0.000 2.123 326 D HA -0.164 4.476 4.640 0.000 0.000 0.196 326 D C 2.304 178.066 176.300 -0.895 0.000 0.992 326 D CA 1.176 54.854 54.000 -0.537 0.000 0.833 326 D CB -0.198 40.370 40.800 -0.387 0.000 0.954 326 D HN 0.100 nan 8.370 nan 0.000 0.455 327 V N 1.045 120.589 119.914 -0.616 0.000 2.270 327 V HA -0.201 3.919 4.120 0.000 0.000 0.245 327 V C 2.647 178.405 176.094 -0.561 0.000 1.043 327 V CA 1.121 63.013 62.300 -0.680 0.000 1.014 327 V CB -0.477 31.072 31.823 -0.456 0.000 0.645 327 V HN 0.203 nan 8.190 nan 0.000 0.447 328 L N -0.011 120.988 121.223 -0.374 0.000 2.131 328 L HA -0.205 4.135 4.340 0.000 0.000 0.210 328 L C 2.160 178.894 176.870 -0.227 0.000 1.092 328 L CA 1.838 56.532 54.840 -0.243 0.000 0.759 328 L CB -0.810 41.160 42.059 -0.148 0.000 0.903 328 L HN 0.457 nan 8.230 nan 0.000 0.435 329 N N -0.266 118.262 118.700 -0.286 0.000 2.270 329 N HA -0.083 4.657 4.740 0.000 0.000 0.181 329 N C 1.909 177.276 175.510 -0.238 0.000 1.016 329 N CA 0.881 53.790 53.050 -0.235 0.000 0.870 329 N CB -0.042 38.296 38.487 -0.248 0.000 0.979 329 N HN 0.290 nan 8.380 nan 0.000 0.431 330 A N 0.567 123.171 122.820 -0.359 0.000 1.970 330 A HA 0.045 4.366 4.320 0.000 0.000 0.216 330 A C 2.035 179.564 177.584 -0.091 0.000 1.170 330 A CA 0.605 52.513 52.037 -0.216 0.000 0.645 330 A CB -0.356 18.509 19.000 -0.225 0.000 0.816 330 A HN 0.157 nan 8.150 nan 0.000 0.447 331 L N -0.258 120.873 121.223 -0.152 0.000 2.056 331 L HA -0.143 4.197 4.340 0.000 0.000 0.207 331 L C 1.168 178.024 176.870 -0.024 0.000 1.078 331 L CA 1.358 56.169 54.840 -0.048 0.000 0.749 331 L CB -0.413 41.601 42.059 -0.075 0.000 0.901 331 L HN 0.652 nan 8.230 nan 0.000 0.433 332 K N 0.040 120.409 120.400 -0.051 0.000 3.213 332 K HA -0.249 4.071 4.320 0.000 0.000 0.266 332 K C -0.040 176.554 176.600 -0.010 0.000 0.911 332 K CA 0.690 56.959 56.287 -0.030 0.000 0.684 332 K CB -2.858 29.627 32.500 -0.025 0.000 1.402 332 K HN 0.503 nan 8.250 nan 0.000 0.465 333 C N -2.529 116.767 119.300 -0.007 0.000 2.880 333 C HA 0.457 4.917 4.460 0.000 0.000 0.387 333 C C 1.828 176.820 174.990 0.004 0.000 2.619 333 C CA -0.231 58.789 59.018 0.005 0.000 1.790 333 C CB 1.287 29.036 27.740 0.014 0.000 2.560 333 C HN 0.613 nan 8.230 nan 0.000 0.452 334 E N 0.692 120.897 120.200 0.009 0.000 2.099 334 E HA 0.141 4.491 4.350 0.000 0.000 0.191 334 E C -0.153 176.454 176.600 0.012 0.000 0.962 334 E CA 0.509 56.914 56.400 0.009 0.000 0.826 334 E CB 0.177 29.884 29.700 0.011 0.000 0.788 334 E HN 0.755 nan 8.360 nan 0.000 0.461 335 N N -0.489 118.221 118.700 0.016 0.000 2.262 335 N HA 0.355 5.095 4.740 0.000 0.000 0.295 335 N C -1.421 174.102 175.510 0.021 0.000 1.161 335 N CA -0.723 52.339 53.050 0.020 0.000 0.767 335 N CB 2.782 41.283 38.487 0.024 0.000 1.499 335 N HN -0.020 nan 8.380 nan 0.000 0.476 336 V N -1.656 118.272 119.914 0.023 0.000 3.001 336 V HA 0.682 4.802 4.120 0.000 0.000 0.314 336 V C -0.622 175.487 176.094 0.024 0.000 1.099 336 V CA -0.967 61.345 62.300 0.021 0.000 0.989 336 V CB 2.016 33.845 31.823 0.010 0.000 1.040 336 V HN 0.718 nan 8.190 nan 0.000 0.434 337 R N 3.207 123.715 120.500 0.013 0.000 2.437 337 R HA 0.741 5.081 4.340 0.000 0.000 0.310 337 R C -1.122 175.171 176.300 -0.012 0.000 0.955 337 R CA -0.732 55.366 56.100 -0.003 0.000 0.851 337 R CB 1.797 32.069 30.300 -0.047 0.000 1.161 337 R HN 0.945 nan 8.270 nan 0.000 0.446 338 M N 5.669 125.276 119.600 0.011 0.000 2.167 338 M HA 0.368 4.848 4.480 0.000 0.000 0.333 338 M C -0.828 175.497 176.300 0.041 0.000 1.030 338 M CA -0.434 54.877 55.300 0.018 0.000 0.963 338 M CB 2.161 34.782 32.600 0.036 0.000 1.589 338 M HN 0.439 nan 8.290 nan 0.000 0.431 339 M N 5.029 124.645 119.600 0.027 0.000 2.072 339 M HA 0.477 4.957 4.480 0.000 0.000 0.331 339 M C -1.282 175.114 176.300 0.160 0.000 1.004 339 M CA -0.619 54.739 55.300 0.097 0.000 0.952 339 M CB 0.970 33.554 32.600 -0.027 0.000 1.511 339 M HN 0.477 nan 8.290 nan 0.000 0.422 340 L N 1.511 122.861 121.223 0.211 0.000 2.304 340 L HA 0.707 5.047 4.340 0.000 0.000 0.268 340 L C 0.766 177.732 176.870 0.161 0.000 1.010 340 L CA -0.217 54.731 54.840 0.179 0.000 0.813 340 L CB 1.688 43.847 42.059 0.166 0.000 1.315 340 L HN 0.597 nan 8.230 nan 0.000 0.445 341 T N -1.389 113.238 114.554 0.122 0.000 3.330 341 T HA 0.261 4.611 4.350 0.000 0.000 0.240 341 T C -0.783 173.958 174.700 0.068 0.000 0.988 341 T CA 0.450 62.604 62.100 0.090 0.000 1.253 341 T CB 0.467 69.379 68.868 0.072 0.000 1.163 341 T HN 0.828 nan 8.240 nan 0.000 0.382 342 D N -0.334 120.095 120.400 0.048 0.000 2.759 342 D HA 0.348 4.988 4.640 0.000 0.000 0.321 342 D C 0.806 177.098 176.300 -0.014 0.000 1.267 342 D CA -0.092 53.919 54.000 0.017 0.000 0.933 342 D CB 0.336 41.141 40.800 0.007 0.000 1.431 342 D HN 0.110 nan 8.370 nan 0.000 0.504 343 S N -1.096 114.574 115.700 -0.050 0.000 2.474 343 S HA -0.081 4.389 4.470 0.000 0.000 0.235 343 S C 1.612 176.139 174.600 -0.121 0.000 0.997 343 S CA 0.922 59.057 58.200 -0.108 0.000 0.949 343 S CB -0.744 62.386 63.200 -0.117 0.000 0.766 343 S HN 0.935 nan 8.310 nan 0.000 0.517 344 V N -2.139 117.732 119.914 -0.072 0.000 3.427 344 V HA 0.476 4.596 4.120 0.000 0.000 0.305 344 V C 0.143 176.219 176.094 -0.030 0.000 1.412 344 V CA -0.473 61.789 62.300 -0.062 0.000 1.086 344 V CB -0.253 31.544 31.823 -0.044 0.000 0.964 344 V HN 0.293 nan 8.190 nan 0.000 0.439 345 S N 1.728 117.421 115.700 -0.011 0.000 2.593 345 S HA 0.649 5.119 4.470 0.000 0.000 0.297 345 S C 0.356 174.999 174.600 0.072 0.000 1.112 345 S CA 0.070 58.288 58.200 0.029 0.000 1.043 345 S CB 1.743 64.966 63.200 0.039 0.000 1.054 345 S HN 0.837 nan 8.310 nan 0.000 0.516 346 S N 0.930 116.690 115.700 0.100 0.000 2.580 346 S HA 0.418 4.888 4.470 0.000 0.000 0.266 346 S C -0.030 174.690 174.600 0.201 0.000 1.354 346 S CA -0.591 57.710 58.200 0.169 0.000 1.008 346 S CB 0.592 63.868 63.200 0.126 0.000 0.898 346 S HN 0.620 nan 8.310 nan 0.000 0.555 347 V N 1.112 121.178 119.914 0.252 0.000 2.769 347 V HA 0.540 4.660 4.120 0.000 0.000 0.312 347 V C -0.754 175.395 176.094 0.093 0.000 1.061 347 V CA -0.786 61.626 62.300 0.186 0.000 0.931 347 V CB 1.793 33.740 31.823 0.207 0.000 1.010 347 V HN 1.064 nan 8.190 nan 0.000 0.433 348 Q N 4.788 124.630 119.800 0.071 0.000 2.316 348 Q HA 0.657 4.997 4.340 0.000 0.000 0.264 348 Q C -1.490 174.532 176.000 0.037 0.000 0.987 348 Q CA -0.566 55.270 55.803 0.055 0.000 0.852 348 Q CB 1.721 30.487 28.738 0.047 0.000 1.287 348 Q HN 0.788 nan 8.270 nan 0.000 0.448 349 I N 3.196 123.808 120.570 0.070 0.000 2.646 349 I HA 0.502 4.672 4.170 0.000 0.000 0.299 349 I C -0.608 175.605 176.117 0.160 0.000 1.036 349 I CA -0.652 60.688 61.300 0.067 0.000 1.074 349 I CB 2.109 40.117 38.000 0.013 0.000 1.258 349 I HN 0.761 nan 8.210 nan 0.000 0.430 350 E N 2.646 122.911 120.200 0.109 0.000 2.422 350 E HA 0.208 4.558 4.350 0.000 0.000 0.280 350 E C -1.805 174.841 176.600 0.078 0.000 1.091 350 E CA -0.948 55.535 56.400 0.139 0.000 0.849 350 E CB 1.273 31.016 29.700 0.073 0.000 1.353 350 E HN 0.400 nan 8.360 nan 0.000 0.449 351 D N 0.233 120.683 120.400 0.083 0.000 2.458 351 D HA 0.093 4.733 4.640 0.000 0.000 0.243 351 D C 0.881 177.199 176.300 0.030 0.000 1.146 351 D CA 0.865 54.895 54.000 0.049 0.000 0.877 351 D CB 1.618 42.449 40.800 0.051 0.000 1.176 351 D HN 0.591 nan 8.370 nan 0.000 0.461 352 A N 3.751 126.585 122.820 0.023 0.000 1.978 352 A HA -0.012 4.308 4.320 0.000 0.000 0.220 352 A C 1.549 179.145 177.584 0.019 0.000 1.170 352 A CA 1.707 53.755 52.037 0.018 0.000 0.636 352 A CB -0.104 18.910 19.000 0.024 0.000 0.810 352 A HN 0.598 nan 8.150 nan 0.000 0.448 353 A N -1.097 121.735 122.820 0.021 0.000 2.827 353 A HA 0.595 4.915 4.320 0.000 0.000 0.300 353 A C 0.300 177.895 177.584 0.018 0.000 1.237 353 A CA 0.534 52.582 52.037 0.019 0.000 0.964 353 A CB -0.345 18.666 19.000 0.019 0.000 1.143 353 A HN 0.756 nan 8.150 nan 0.000 0.554 354 S N -0.706 115.005 115.700 0.018 0.000 2.596 354 S HA 0.242 4.712 4.470 0.000 0.000 0.305 354 S C -0.652 173.956 174.600 0.014 0.000 1.086 354 S CA -0.390 57.820 58.200 0.016 0.000 0.909 354 S CB 0.748 63.960 63.200 0.020 0.000 1.106 354 S HN 0.404 nan 8.310 nan 0.000 0.450 355 Q N 2.117 121.920 119.800 0.004 0.000 2.172 355 Q HA 0.127 4.467 4.340 0.000 0.000 0.217 355 Q C 1.484 177.471 176.000 -0.022 0.000 0.832 355 Q CA 0.334 56.135 55.803 -0.004 0.000 1.010 355 Q CB 0.587 29.325 28.738 0.001 0.000 1.133 355 Q HN 0.823 nan 8.270 nan 0.000 0.489 356 S N -0.189 115.497 115.700 -0.022 0.000 2.447 356 S HA 0.067 4.537 4.470 0.000 0.000 0.233 356 S C 0.897 175.446 174.600 -0.084 0.000 1.006 356 S CA 0.419 58.593 58.200 -0.044 0.000 0.957 356 S CB 0.161 63.344 63.200 -0.029 0.000 0.773 356 S HN 0.274 nan 8.310 nan 0.000 0.507 357 A N 0.258 123.030 122.820 -0.079 0.000 2.414 357 A HA 0.885 5.205 4.320 0.000 0.000 0.306 357 A C -0.524 176.931 177.584 -0.215 0.000 1.054 357 A CA -0.350 51.584 52.037 -0.172 0.000 0.724 357 A CB 1.698 20.653 19.000 -0.074 0.000 1.267 357 A HN 1.014 nan 8.150 nan 0.000 0.418 358 A N 1.091 123.650 122.820 -0.435 0.000 2.486 358 A HA 0.788 5.108 4.320 0.000 0.000 0.300 358 A C -1.748 175.475 177.584 -0.601 0.000 1.048 358 A CA -0.400 51.442 52.037 -0.325 0.000 0.696 358 A CB 0.943 19.864 19.000 -0.132 0.000 1.278 358 A HN 0.857 nan 8.150 nan 0.000 0.405 359 Y N 0.494 120.797 120.300 0.005 0.000 2.409 359 Y HA 0.580 5.130 4.550 0.000 0.000 0.343 359 Y C -0.093 175.806 175.900 -0.000 0.000 0.973 359 Y CA -0.881 57.224 58.100 0.009 0.000 1.064 359 Y CB 2.364 40.852 38.460 0.047 0.000 1.207 359 Y HN 0.415 nan 8.280 nan 0.000 0.452 360 V N 4.153 124.135 119.914 0.114 0.000 2.540 360 V HA 0.636 4.756 4.120 0.000 0.000 0.302 360 V C -0.850 175.289 176.094 0.075 0.000 1.035 360 V CA -0.861 61.486 62.300 0.080 0.000 0.873 360 V CB 1.793 33.649 31.823 0.055 0.000 0.992 360 V HN 0.542 nan 8.190 nan 0.000 0.428 361 V N 5.137 125.104 119.914 0.089 0.000 2.577 361 V HA 0.462 4.582 4.120 0.000 0.000 0.303 361 V C -0.134 176.138 176.094 0.296 0.000 1.042 361 V CA -0.685 61.691 62.300 0.127 0.000 0.872 361 V CB 1.941 33.775 31.823 0.018 0.000 0.998 361 V HN 0.729 nan 8.190 nan 0.000 0.423 362 M N 7.525 127.280 119.600 0.259 0.000 2.200 362 M HA 0.361 4.841 4.480 0.000 0.000 0.355 362 M C -2.109 174.363 176.300 0.287 0.000 1.283 362 M CA -2.430 53.014 55.300 0.241 0.000 1.124 362 M CB 0.989 33.687 32.600 0.163 0.000 1.625 362 M HN 0.387 nan 8.290 nan 0.000 0.463 363 P HA 0.216 nan 4.420 nan 0.000 0.274 363 P C -0.817 176.371 177.300 -0.187 0.000 1.260 363 P CA -0.236 62.624 63.100 -0.399 0.000 0.793 363 P CB 0.823 32.140 31.700 -0.638 0.000 1.048 364 M N 0.230 119.679 119.600 -0.252 0.000 2.478 364 M HA 0.356 4.836 4.480 0.000 0.000 0.327 364 M C 0.777 176.981 176.300 -0.160 0.000 1.187 364 M CA -0.554 54.663 55.300 -0.139 0.000 1.022 364 M CB 1.517 34.060 32.600 -0.095 0.000 1.629 364 M HN 0.156 nan 8.290 nan 0.000 0.461 365 R N 1.859 122.283 120.500 -0.126 0.000 2.297 365 R HA 0.805 5.145 4.340 0.000 0.000 0.308 365 R C -1.082 175.147 176.300 -0.118 0.000 1.029 365 R CA -0.440 55.589 56.100 -0.118 0.000 0.929 365 R CB 1.154 31.396 30.300 -0.097 0.000 1.046 365 R HN 0.617 nan 8.270 nan 0.000 0.461 366 L N 0.000 121.160 121.223 -0.104 0.000 2.949 366 L HA 0.000 4.340 4.340 0.000 0.000 0.249 366 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 366 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502