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 3d1f_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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.656 32.600 0.092 0.000 1.302 2 K N 4.589 125.072 120.400 0.139 0.000 2.527 2 K HA 0.834 5.155 4.320 0.000 0.000 0.260 2 K C -1.768 174.988 176.600 0.260 0.000 0.937 2 K CA -0.635 55.705 56.287 0.087 0.000 0.826 2 K CB 2.795 35.321 32.500 0.045 0.000 1.359 2 K HN 0.580 nan 8.250 nan 0.000 0.434 3 F N -2.365 117.635 119.950 0.084 0.000 2.719 3 F HA 0.553 5.080 4.527 0.000 0.000 0.309 3 F C -1.497 174.353 175.800 0.083 0.000 1.138 3 F CA -0.776 57.282 58.000 0.096 0.000 0.943 3 F CB 1.870 40.910 39.000 0.067 0.000 1.304 3 F HN 0.241 nan 8.300 nan 0.000 0.445 4 T N 2.386 117.132 114.554 0.320 0.000 2.965 4 T HA 0.654 5.004 4.350 0.000 0.000 0.306 4 T C -1.347 173.508 174.700 0.258 0.000 0.991 4 T CA -0.601 61.618 62.100 0.199 0.000 1.001 4 T CB 1.446 70.380 68.868 0.111 0.000 0.984 4 T HN 0.651 nan 8.240 nan 0.000 0.446 5 V N 2.314 122.397 119.914 0.282 0.000 2.876 5 V HA 0.467 4.587 4.120 0.000 0.000 0.312 5 V C 0.152 176.317 176.094 0.119 0.000 1.085 5 V CA -1.177 61.254 62.300 0.218 0.000 0.945 5 V CB 2.199 34.174 31.823 0.252 0.000 1.017 5 V HN 0.875 nan 8.190 nan 0.000 0.428 6 E N 2.632 122.854 120.200 0.036 0.000 2.384 6 E HA 0.100 4.450 4.350 0.000 0.000 0.266 6 E C 1.243 177.789 176.600 -0.089 0.000 1.012 6 E CA -0.153 56.188 56.400 -0.097 0.000 0.901 6 E CB 0.748 30.257 29.700 -0.318 0.000 0.967 6 E HN 0.595 nan 8.360 nan 0.000 0.435 7 R N 3.032 123.486 120.500 -0.077 0.000 2.119 7 R HA -0.251 4.089 4.340 0.000 0.000 0.246 7 R C 1.188 177.449 176.300 -0.065 0.000 1.146 7 R CA 2.299 58.356 56.100 -0.070 0.000 0.962 7 R CB 0.010 30.262 30.300 -0.080 0.000 0.863 7 R HN 0.567 nan 8.270 nan 0.000 0.442 8 E N -0.749 119.386 120.200 -0.109 0.000 2.333 8 E HA -0.133 4.217 4.350 0.000 0.000 0.198 8 E C 1.227 177.864 176.600 0.061 0.000 1.007 8 E CA 1.232 57.598 56.400 -0.057 0.000 0.845 8 E CB -0.081 29.564 29.700 -0.092 0.000 0.766 8 E HN 0.662 nan 8.360 nan 0.000 0.507 9 H N -1.667 117.411 119.070 0.013 0.000 2.563 9 H HA 0.149 4.705 4.556 0.000 0.000 0.264 9 H C 1.243 176.578 175.328 0.012 0.000 0.957 9 H CA -0.101 55.952 56.048 0.009 0.000 1.173 9 H CB 0.576 30.336 29.762 -0.003 0.000 1.420 9 H HN 0.026 nan 8.280 nan 0.000 0.551 10 L N 0.125 121.423 121.223 0.124 0.000 2.470 10 L HA 0.091 4.431 4.340 0.000 0.000 0.219 10 L C 1.668 178.586 176.870 0.081 0.000 1.071 10 L CA 0.706 55.593 54.840 0.079 0.000 0.850 10 L CB 0.045 42.129 42.059 0.042 0.000 1.040 10 L HN 0.199 nan 8.230 nan 0.000 0.475 11 L N -0.379 120.890 121.223 0.077 0.000 1.970 11 L HA -0.246 4.094 4.340 0.000 0.000 0.212 11 L C 2.615 179.621 176.870 0.226 0.000 1.071 11 L CA 1.467 56.389 54.840 0.137 0.000 0.751 11 L CB -0.697 41.411 42.059 0.082 0.000 0.889 11 L HN 0.220 nan 8.230 nan 0.000 0.432 12 K N 0.092 120.604 120.400 0.186 0.000 2.026 12 K HA -0.150 4.170 4.320 0.000 0.000 0.208 12 K C -0.169 176.580 176.600 0.249 0.000 1.048 12 K CA 1.650 58.050 56.287 0.188 0.000 0.929 12 K CB -1.267 31.361 32.500 0.213 0.000 0.713 12 K HN 0.167 nan 8.250 nan 0.000 0.439 13 P HA -0.121 nan 4.420 nan 0.000 0.215 13 P C 1.586 179.034 177.300 0.246 0.000 1.157 13 P CA 1.208 64.545 63.100 0.396 0.000 0.868 13 P CB -0.013 31.793 31.700 0.176 0.000 0.788 14 L N -0.919 120.413 121.223 0.182 0.000 2.046 14 L HA -0.215 4.125 4.340 0.000 0.000 0.208 14 L C 2.799 179.664 176.870 -0.009 0.000 1.077 14 L CA 1.559 56.493 54.840 0.155 0.000 0.747 14 L CB -0.818 41.387 42.059 0.242 0.000 0.896 14 L HN 0.040 nan 8.230 nan 0.000 0.432 15 Q N -0.322 119.415 119.800 -0.104 0.000 2.079 15 Q HA -0.282 4.058 4.340 0.000 0.000 0.200 15 Q C 2.230 178.082 176.000 -0.247 0.000 0.974 15 Q CA 1.658 57.212 55.803 -0.415 0.000 0.840 15 Q CB 0.072 28.627 28.738 -0.305 0.000 0.898 15 Q HN 0.314 nan 8.270 nan 0.000 0.430 16 Q N -0.010 119.700 119.800 -0.151 0.000 2.016 16 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 16 Q C 2.025 177.970 176.000 -0.091 0.000 0.978 16 Q CA 2.094 57.767 55.803 -0.217 0.000 0.833 16 Q CB -0.225 28.219 28.738 -0.490 0.000 0.895 16 Q HN 0.448 nan 8.270 nan 0.000 0.427 17 V N -2.211 117.724 119.914 0.036 0.000 2.913 17 V HA -0.045 4.075 4.120 0.000 0.000 0.260 17 V C 1.658 177.783 176.094 0.053 0.000 1.098 17 V CA 1.831 64.183 62.300 0.087 0.000 1.121 17 V CB -0.482 31.424 31.823 0.137 0.000 0.714 17 V HN 0.194 nan 8.190 nan 0.000 0.487 18 S N 1.044 116.737 115.700 -0.012 0.000 2.603 18 S HA 0.189 4.659 4.470 0.000 0.000 0.220 18 S C 1.963 176.539 174.600 -0.041 0.000 0.967 18 S CA 0.710 58.895 58.200 -0.024 0.000 0.920 18 S CB -0.063 63.077 63.200 -0.100 0.000 0.773 18 S HN 0.824 nan 8.310 nan 0.000 0.529 19 G N 3.674 112.440 108.800 -0.057 0.000 2.553 19 G HA2 -0.209 3.752 3.960 0.000 0.000 0.218 19 G HA3 -0.209 3.752 3.960 0.000 0.000 0.218 19 G C -0.446 174.444 174.900 -0.016 0.000 1.195 19 G CA 0.932 45.994 45.100 -0.064 0.000 0.779 19 G HN 0.470 nan 8.290 nan 0.000 0.577 20 P HA 0.027 nan 4.420 nan 0.000 0.228 20 P C 0.646 177.972 177.300 0.042 0.000 1.151 20 P CA 0.426 63.562 63.100 0.060 0.000 0.770 20 P CB 0.059 31.827 31.700 0.113 0.000 0.786 21 L N -0.679 120.565 121.223 0.035 0.000 2.598 21 L HA 0.446 4.786 4.340 0.000 0.000 0.202 21 L C 2.071 178.951 176.870 0.017 0.000 1.190 21 L CA 1.211 56.071 54.840 0.033 0.000 0.869 21 L CB -0.774 41.311 42.059 0.043 0.000 1.529 21 L HN -0.044 nan 8.230 nan 0.000 0.520 22 G N -2.819 105.992 108.800 0.019 0.000 3.941 22 G HA2 0.420 4.380 3.960 0.000 0.000 0.222 22 G HA3 0.420 4.380 3.960 0.000 0.000 0.222 22 G C 0.744 175.654 174.900 0.016 0.000 1.118 22 G CA 0.693 45.801 45.100 0.013 0.000 0.880 22 G HN 1.054 nan 8.290 nan 0.000 0.546 23 G N 0.583 109.397 108.800 0.024 0.000 2.347 23 G HA2 -0.320 3.640 3.960 0.000 0.000 0.247 23 G HA3 -0.320 3.640 3.960 0.000 0.000 0.247 23 G C 0.715 175.633 174.900 0.029 0.000 1.037 23 G CA 0.788 45.906 45.100 0.029 0.000 0.622 23 G HN 0.824 nan 8.290 nan 0.000 0.521 24 R N 1.523 122.037 120.500 0.023 0.000 2.835 24 R HA 0.390 4.730 4.340 0.000 0.000 0.290 24 R C -2.089 174.222 176.300 0.018 0.000 1.410 24 R CA -0.971 55.142 56.100 0.021 0.000 1.590 24 R CB 0.734 31.044 30.300 0.017 0.000 1.288 24 R HN 0.367 nan 8.270 nan 0.000 0.637 25 P HA 0.064 nan 4.420 nan 0.000 0.272 25 P C 0.462 177.769 177.300 0.011 0.000 1.230 25 P CA -0.094 63.016 63.100 0.016 0.000 0.788 25 P CB 1.469 33.181 31.700 0.021 0.000 0.949 26 T N -1.566 112.991 114.554 0.004 0.000 3.088 26 T HA 0.186 4.536 4.350 0.000 0.000 0.259 26 T C 0.759 175.458 174.700 -0.001 0.000 1.122 26 T CA 0.276 62.377 62.100 0.001 0.000 1.095 26 T CB -0.204 68.662 68.868 -0.004 0.000 0.930 26 T HN 0.280 nan 8.240 nan 0.000 0.508 27 L N 0.596 121.817 121.223 -0.003 0.000 2.436 27 L HA 0.408 4.748 4.340 0.000 0.000 0.268 27 L C -2.051 174.823 176.870 0.007 0.000 0.974 27 L CA -2.582 52.255 54.840 -0.005 0.000 0.826 27 L CB 2.603 44.649 42.059 -0.022 0.000 1.291 27 L HN -0.264 nan 8.230 nan 0.000 0.406 28 P HA -0.192 nan 4.420 nan 0.000 0.215 28 P C 1.606 178.931 177.300 0.042 0.000 1.157 28 P CA 1.075 64.192 63.100 0.029 0.000 0.874 28 P CB 0.373 32.090 31.700 0.027 0.000 0.790 29 I N -1.086 119.505 120.570 0.035 0.000 2.361 29 I HA -0.178 3.992 4.170 0.000 0.000 0.251 29 I C 1.780 177.933 176.117 0.059 0.000 1.133 29 I CA 1.405 62.741 61.300 0.060 0.000 1.413 29 I CB -0.718 37.298 38.000 0.026 0.000 1.073 29 I HN -0.145 nan 8.210 nan 0.000 0.424 30 L N -0.182 121.042 121.223 0.003 0.000 2.551 30 L HA 0.016 4.356 4.340 0.000 0.000 0.228 30 L C 2.051 178.959 176.870 0.063 0.000 1.153 30 L CA 0.777 55.614 54.840 -0.004 0.000 0.851 30 L CB -0.986 41.053 42.059 -0.034 0.000 0.959 30 L HN 0.410 nan 8.230 nan 0.000 0.451 31 G N -1.182 107.664 108.800 0.077 0.000 3.088 31 G HA2 0.008 3.968 3.960 0.000 0.000 0.217 31 G HA3 0.008 3.968 3.960 0.000 0.000 0.217 31 G C 0.410 175.381 174.900 0.119 0.000 1.159 31 G CA -0.214 44.937 45.100 0.085 0.000 0.760 31 G HN 0.211 nan 8.290 nan 0.000 0.550 32 N N -0.303 118.495 118.700 0.164 0.000 2.483 32 N HA 0.636 5.376 4.740 0.000 0.000 0.285 32 N C -0.794 174.858 175.510 0.236 0.000 1.210 32 N CA -0.505 52.652 53.050 0.178 0.000 0.931 32 N CB 1.728 40.317 38.487 0.170 0.000 1.220 32 N HN -0.101 nan 8.380 nan 0.000 0.542 33 L N 1.041 122.338 121.223 0.124 0.000 2.334 33 L HA 0.476 4.816 4.340 0.000 0.000 0.276 33 L C -0.622 176.127 176.870 -0.201 0.000 1.014 33 L CA -1.142 53.714 54.840 0.027 0.000 0.815 33 L CB 1.629 43.741 42.059 0.087 0.000 1.268 33 L HN 0.265 nan 8.230 nan 0.000 0.428 34 L N 4.531 125.399 121.223 -0.591 0.000 2.281 34 L HA 0.446 4.786 4.340 0.000 0.000 0.285 34 L C -0.869 175.814 176.870 -0.312 0.000 1.074 34 L CA 0.290 54.726 54.840 -0.673 0.000 0.817 34 L CB 0.556 41.839 42.059 -1.294 0.000 1.168 34 L HN 0.385 nan 8.230 nan 0.000 0.434 35 L N 5.902 127.017 121.223 -0.181 0.000 2.313 35 L HA 0.574 4.914 4.340 0.000 0.000 0.283 35 L C -0.516 176.306 176.870 -0.080 0.000 1.013 35 L CA -0.566 54.218 54.840 -0.093 0.000 0.816 35 L CB 1.525 43.580 42.059 -0.007 0.000 1.236 35 L HN 0.642 nan 8.230 nan 0.000 0.419 36 Q N 2.865 122.612 119.800 -0.088 0.000 2.304 36 Q HA 0.566 4.906 4.340 0.000 0.000 0.270 36 Q C -1.319 174.641 176.000 -0.066 0.000 1.035 36 Q CA -0.657 55.110 55.803 -0.060 0.000 0.781 36 Q CB 3.516 32.215 28.738 -0.065 0.000 1.261 36 Q HN 0.351 nan 8.270 nan 0.000 0.444 37 V N 1.525 121.430 119.914 -0.014 0.000 2.417 37 V HA 0.931 5.051 4.120 0.000 0.000 0.291 37 V C -0.600 175.515 176.094 0.035 0.000 1.024 37 V CA -0.392 61.909 62.300 0.001 0.000 0.861 37 V CB 1.335 33.218 31.823 0.100 0.000 0.985 37 V HN 0.872 nan 8.190 nan 0.000 0.436 38 A N 3.263 126.097 122.820 0.024 0.000 2.583 38 A HA 0.597 4.917 4.320 0.000 0.000 0.298 38 A C -0.550 177.057 177.584 0.038 0.000 1.055 38 A CA -0.593 51.469 52.037 0.042 0.000 0.714 38 A CB 1.020 20.027 19.000 0.012 0.000 1.277 38 A HN 0.814 nan 8.150 nan 0.000 0.406 39 D N 1.249 121.690 120.400 0.069 0.000 2.697 39 D HA -0.183 4.457 4.640 0.000 0.000 0.235 39 D C 1.159 177.495 176.300 0.060 0.000 1.167 39 D CA 2.689 56.725 54.000 0.061 0.000 0.656 39 D CB -1.255 39.556 40.800 0.018 0.000 1.025 39 D HN 2.327 nan 8.370 nan 0.000 0.419 40 G N -0.686 108.206 108.800 0.152 0.000 2.168 40 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 40 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 40 G C 0.342 175.132 174.900 -0.183 0.000 0.997 40 G CA 0.874 45.968 45.100 -0.010 0.000 0.708 40 G HN 0.582 nan 8.290 nan 0.000 0.520 41 T N -0.153 114.307 114.554 -0.155 0.000 2.886 41 T HA 0.560 4.910 4.350 0.000 0.000 0.292 41 T C -0.696 173.885 174.700 -0.199 0.000 1.012 41 T CA -0.509 61.486 62.100 -0.176 0.000 0.982 41 T CB 2.227 71.023 68.868 -0.120 0.000 1.018 41 T HN 0.803 nan 8.240 nan 0.000 0.451 42 L N 2.894 123.963 121.223 -0.257 0.000 2.272 42 L HA 0.721 5.061 4.340 0.000 0.000 0.289 42 L C -0.461 176.272 176.870 -0.228 0.000 1.032 42 L CA 0.102 54.755 54.840 -0.313 0.000 0.810 42 L CB 1.128 42.867 42.059 -0.533 0.000 1.205 42 L HN 0.547 nan 8.230 nan 0.000 0.422 43 S N 6.110 121.705 115.700 -0.174 0.000 2.475 43 S HA 0.747 5.217 4.470 0.000 0.000 0.298 43 S C -0.876 173.657 174.600 -0.112 0.000 1.119 43 S CA -0.622 57.501 58.200 -0.128 0.000 1.085 43 S CB 1.203 64.345 63.200 -0.096 0.000 1.028 43 S HN 0.459 nan 8.310 nan 0.000 0.489 44 L N 3.205 124.384 121.223 -0.073 0.000 2.341 44 L HA 0.611 4.951 4.340 0.000 0.000 0.278 44 L C -0.016 176.845 176.870 -0.015 0.000 1.005 44 L CA -0.308 54.512 54.840 -0.034 0.000 0.818 44 L CB 1.066 43.146 42.059 0.036 0.000 1.259 44 L HN 0.576 nan 8.230 nan 0.000 0.418 45 T N 1.422 115.934 114.554 -0.070 0.000 2.886 45 T HA 0.759 5.109 4.350 0.000 0.000 0.292 45 T C 0.096 174.840 174.700 0.074 0.000 1.012 45 T CA -0.667 61.427 62.100 -0.010 0.000 0.982 45 T CB 2.322 71.160 68.868 -0.050 0.000 1.018 45 T HN 0.800 nan 8.240 nan 0.000 0.451 46 G N 0.585 109.511 108.800 0.210 0.000 2.524 46 G HA2 0.703 4.663 3.960 0.000 0.000 0.310 46 G HA3 0.703 4.663 3.960 0.000 0.000 0.310 46 G C -1.053 174.020 174.900 0.289 0.000 1.279 46 G CA -0.561 44.709 45.100 0.284 0.000 0.974 46 G HN 0.764 nan 8.290 nan 0.000 0.484 47 T N -0.967 113.735 114.554 0.247 0.000 2.821 47 T HA 0.486 4.836 4.350 0.000 0.000 0.306 47 T C -1.173 173.534 174.700 0.012 0.000 1.313 47 T CA -0.232 61.923 62.100 0.091 0.000 1.012 47 T CB 2.011 70.875 68.868 -0.006 0.000 1.298 47 T HN 0.630 nan 8.240 nan 0.000 0.502 48 D N 1.906 122.299 120.400 -0.011 0.000 2.582 48 D HA 0.245 4.885 4.640 0.000 0.000 0.246 48 D C 1.434 177.703 176.300 -0.051 0.000 1.334 48 D CA -0.133 53.853 54.000 -0.023 0.000 0.805 48 D CB -0.498 40.307 40.800 0.008 0.000 1.087 48 D HN 0.599 nan 8.370 nan 0.000 0.499 49 L N -0.894 120.280 121.223 -0.081 0.000 4.549 49 L HA -0.336 4.004 4.340 0.000 0.000 0.390 49 L C 1.313 178.137 176.870 -0.077 0.000 0.767 49 L CA 1.946 56.732 54.840 -0.091 0.000 2.397 49 L CB -1.247 40.762 42.059 -0.084 0.000 1.175 49 L HN 0.117 nan 8.230 nan 0.000 0.633 50 E N 0.200 120.363 120.200 -0.061 0.000 2.216 50 E HA 0.175 4.525 4.350 0.000 0.000 0.192 50 E C 0.687 177.228 176.600 -0.098 0.000 0.973 50 E CA 1.152 57.510 56.400 -0.070 0.000 0.851 50 E CB 0.281 29.957 29.700 -0.040 0.000 0.804 50 E HN 0.612 nan 8.360 nan 0.000 0.477 51 M N -0.242 119.314 119.600 -0.074 0.000 2.683 51 M HA 0.502 4.982 4.480 0.000 0.000 0.274 51 M C -1.723 174.544 176.300 -0.056 0.000 1.272 51 M CA -0.983 54.235 55.300 -0.136 0.000 0.833 51 M CB 2.441 35.006 32.600 -0.058 0.000 1.708 51 M HN -0.162 nan 8.290 nan 0.000 0.463 52 E N 1.526 121.662 120.200 -0.106 0.000 2.356 52 E HA 0.712 5.062 4.350 0.000 0.000 0.275 52 E C -1.936 174.735 176.600 0.118 0.000 0.904 52 E CA -0.983 55.443 56.400 0.043 0.000 0.757 52 E CB 2.853 32.584 29.700 0.051 0.000 1.232 52 E HN 0.747 nan 8.360 nan 0.000 0.442 53 M N 2.936 122.662 119.600 0.209 0.000 2.253 53 M HA 0.421 4.901 4.480 0.000 0.000 0.314 53 M C -2.154 174.263 176.300 0.193 0.000 1.019 53 M CA -0.714 54.742 55.300 0.260 0.000 0.932 53 M CB 1.928 34.669 32.600 0.234 0.000 1.606 53 M HN 0.483 nan 8.290 nan 0.000 0.430 54 V N 4.038 124.064 119.914 0.185 0.000 2.604 54 V HA 0.976 5.096 4.120 0.000 0.000 0.305 54 V C -0.522 175.662 176.094 0.150 0.000 1.043 54 V CA -0.752 61.624 62.300 0.126 0.000 0.888 54 V CB 1.529 33.388 31.823 0.060 0.000 0.995 54 V HN 0.977 nan 8.190 nan 0.000 0.429 55 A N 4.929 127.790 122.820 0.068 0.000 2.355 55 A HA 0.875 5.195 4.320 0.000 0.000 0.317 55 A C -0.475 176.999 177.584 -0.183 0.000 1.094 55 A CA -0.812 51.154 52.037 -0.117 0.000 0.764 55 A CB 1.353 20.352 19.000 -0.001 0.000 1.230 55 A HN 0.802 nan 8.150 nan 0.000 0.448 56 R N 1.192 121.521 120.500 -0.286 0.000 2.437 56 R HA 0.591 4.931 4.340 0.000 0.000 0.310 56 R C -1.518 174.632 176.300 -0.249 0.000 0.955 56 R CA -0.596 55.374 56.100 -0.217 0.000 0.851 56 R CB 2.116 32.314 30.300 -0.170 0.000 1.161 56 R HN 0.418 nan 8.270 nan 0.000 0.446 57 V N 2.608 122.393 119.914 -0.216 0.000 2.407 57 V HA 0.365 4.485 4.120 0.000 0.000 0.291 57 V C 0.186 176.157 176.094 -0.205 0.000 1.018 57 V CA -0.974 61.200 62.300 -0.210 0.000 0.842 57 V CB 1.601 33.314 31.823 -0.184 0.000 0.996 57 V HN 0.935 nan 8.190 nan 0.000 0.426 58 A N 6.130 128.835 122.820 -0.193 0.000 2.511 58 A HA 0.547 4.868 4.320 0.000 0.000 0.242 58 A C -0.210 177.270 177.584 -0.175 0.000 1.069 58 A CA 0.090 52.023 52.037 -0.174 0.000 0.763 58 A CB -0.005 18.904 19.000 -0.151 0.000 1.001 58 A HN 0.829 nan 8.150 nan 0.000 0.498 59 L N 4.143 125.235 121.223 -0.219 0.000 2.283 59 L HA 0.238 4.579 4.340 0.000 0.000 0.281 59 L C 1.062 177.849 176.870 -0.138 0.000 1.033 59 L CA -0.587 54.103 54.840 -0.250 0.000 0.848 59 L CB 1.304 43.012 42.059 -0.585 0.000 1.226 59 L HN 0.751 nan 8.230 nan 0.000 0.429 60 V N -0.435 119.463 119.914 -0.025 0.000 3.541 60 V HA 0.111 4.231 4.120 0.000 0.000 0.267 60 V C 0.837 176.982 176.094 0.085 0.000 1.213 60 V CA 0.263 62.583 62.300 0.033 0.000 1.149 60 V CB -0.549 31.297 31.823 0.038 0.000 0.822 60 V HN 0.744 nan 8.190 nan 0.000 0.462 61 Q N 0.577 120.442 119.800 0.110 0.000 2.241 61 Q HA 0.483 4.823 4.340 0.000 0.000 0.262 61 Q C -2.606 173.550 176.000 0.261 0.000 1.014 61 Q CA -2.315 53.576 55.803 0.147 0.000 0.885 61 Q CB 1.116 29.932 28.738 0.129 0.000 1.311 61 Q HN 0.169 nan 8.270 nan 0.000 0.461 62 P HA -0.100 nan 4.420 nan 0.000 0.266 62 P C -1.186 176.280 177.300 0.276 0.000 1.186 62 P CA 0.789 63.992 63.100 0.172 0.000 0.767 62 P CB 0.394 32.137 31.700 0.071 0.000 0.820 63 H N -0.535 118.576 119.070 0.068 0.000 2.981 63 H HA 0.543 5.099 4.556 0.000 0.000 0.327 63 H C -1.280 174.088 175.328 0.067 0.000 1.342 63 H CA -0.969 55.136 56.048 0.094 0.000 1.123 63 H CB 1.263 31.098 29.762 0.122 0.000 1.851 63 H HN 0.346 nan 8.280 nan 0.000 0.531 64 E N 1.490 121.773 120.200 0.137 0.000 2.292 64 E HA 0.299 4.649 4.350 0.000 0.000 0.272 64 E C -2.806 173.864 176.600 0.117 0.000 0.881 64 E CA -2.104 54.329 56.400 0.054 0.000 0.754 64 E CB 3.285 33.007 29.700 0.036 0.000 1.201 64 E HN 0.347 nan 8.360 nan 0.000 0.425 65 P HA 0.210 nan 4.420 nan 0.000 0.269 65 P C -0.014 177.324 177.300 0.063 0.000 1.215 65 P CA 0.223 63.371 63.100 0.081 0.000 0.780 65 P CB 1.013 32.743 31.700 0.050 0.000 0.898 66 G N -0.637 108.196 108.800 0.055 0.000 2.356 66 G HA2 0.522 4.482 3.960 0.000 0.000 0.300 66 G HA3 0.522 4.482 3.960 0.000 0.000 0.300 66 G C -2.153 172.767 174.900 0.034 0.000 1.331 66 G CA -0.012 45.112 45.100 0.041 0.000 0.905 66 G HN 0.642 nan 8.290 nan 0.000 0.587 67 A N -1.324 121.508 122.820 0.021 0.000 2.604 67 A HA 1.053 5.373 4.320 0.000 0.000 0.295 67 A C -0.359 177.223 177.584 -0.004 0.000 1.067 67 A CA 0.491 52.529 52.037 0.001 0.000 0.683 67 A CB 1.724 20.716 19.000 -0.014 0.000 1.281 67 A HN 2.262 nan 8.150 nan 0.000 0.407 68 T N -0.600 113.939 114.554 -0.026 0.000 2.677 68 T HA 0.727 5.077 4.350 0.000 0.000 0.305 68 T C -1.350 173.314 174.700 -0.060 0.000 1.569 68 T CA 0.433 62.517 62.100 -0.027 0.000 0.984 68 T CB 1.449 70.303 68.868 -0.023 0.000 1.629 68 T HN 2.115 nan 8.240 nan 0.000 0.494 69 T N -0.243 114.288 114.554 -0.037 0.000 2.886 69 T HA 0.777 5.127 4.350 0.000 0.000 0.292 69 T C -0.522 174.164 174.700 -0.023 0.000 1.012 69 T CA -0.378 61.700 62.100 -0.038 0.000 0.982 69 T CB 1.016 69.916 68.868 0.054 0.000 1.018 69 T HN 1.267 nan 8.240 nan 0.000 0.451 70 V N -0.856 119.037 119.914 -0.036 0.000 3.078 70 V HA 0.818 4.938 4.120 0.000 0.000 0.311 70 V C -3.223 172.891 176.094 0.033 0.000 1.138 70 V CA -3.355 58.921 62.300 -0.040 0.000 1.007 70 V CB 1.614 33.332 31.823 -0.175 0.000 1.045 70 V HN 0.683 nan 8.190 nan 0.000 0.432 71 P HA 0.171 nan 4.420 nan 0.000 0.260 71 P C 0.736 178.128 177.300 0.153 0.000 1.185 71 P CA 0.938 64.096 63.100 0.097 0.000 0.763 71 P CB 0.931 32.683 31.700 0.086 0.000 0.776 72 A N 5.016 127.931 122.820 0.158 0.000 1.845 72 A HA -0.243 4.077 4.320 0.000 0.000 0.215 72 A C 2.231 179.946 177.584 0.219 0.000 1.195 72 A CA 1.709 53.864 52.037 0.197 0.000 0.616 72 A CB -0.895 18.191 19.000 0.143 0.000 0.832 72 A HN 0.356 nan 8.150 nan 0.000 0.443 73 R N 0.235 120.833 120.500 0.163 0.000 2.083 73 R HA -0.111 4.229 4.340 0.000 0.000 0.237 73 R C 2.025 178.440 176.300 0.192 0.000 1.137 73 R CA 2.262 58.465 56.100 0.172 0.000 0.951 73 R CB -0.532 29.837 30.300 0.115 0.000 0.851 73 R HN 0.597 nan 8.270 nan 0.000 0.434 74 K N -1.090 119.403 120.400 0.156 0.000 2.057 74 K HA -0.132 4.188 4.320 0.000 0.000 0.207 74 K C 1.969 178.656 176.600 0.144 0.000 1.049 74 K CA 1.499 57.859 56.287 0.121 0.000 0.931 74 K CB -0.390 32.174 32.500 0.106 0.000 0.714 74 K HN 0.100 nan 8.250 nan 0.000 0.440 75 F N 0.993 120.960 119.950 0.027 0.000 2.134 75 F HA -0.172 4.355 4.527 0.000 0.000 0.299 75 F C 1.936 177.747 175.800 0.017 0.000 1.097 75 F CA 0.854 58.857 58.000 0.005 0.000 1.264 75 F CB -0.548 38.487 39.000 0.058 0.000 1.001 75 F HN -0.040 nan 8.300 nan 0.000 0.479 76 F N 1.340 121.247 119.950 -0.072 0.000 2.102 76 F HA -0.179 4.348 4.527 0.000 0.000 0.298 76 F C 2.185 177.889 175.800 -0.161 0.000 1.105 76 F CA 2.114 60.011 58.000 -0.171 0.000 1.239 76 F CB -0.831 38.132 39.000 -0.063 0.000 0.991 76 F HN -0.106 nan 8.300 nan 0.000 0.474 77 D N 0.733 121.017 120.400 -0.193 0.000 2.149 77 D HA -0.191 4.449 4.640 0.000 0.000 0.198 77 D C 2.474 178.562 176.300 -0.355 0.000 0.990 77 D CA 1.746 55.575 54.000 -0.286 0.000 0.839 77 D CB -0.439 40.322 40.800 -0.065 0.000 0.948 77 D HN 0.379 nan 8.370 nan 0.000 0.460 78 I N 0.373 120.734 120.570 -0.349 0.000 2.142 78 I HA -0.302 3.868 4.170 0.000 0.000 0.240 78 I C 2.405 178.253 176.117 -0.449 0.000 1.078 78 I CA 0.792 61.794 61.300 -0.496 0.000 1.343 78 I CB -0.199 37.396 38.000 -0.674 0.000 1.046 78 I HN 0.087 nan 8.210 nan 0.000 0.405 79 C N 0.173 119.182 119.300 -0.484 0.000 2.429 79 C HA -0.160 4.300 4.460 0.000 0.000 0.277 79 C C 2.942 177.698 174.990 -0.391 0.000 1.262 79 C CA 0.806 59.569 59.018 -0.425 0.000 1.733 79 C CB -1.237 26.195 27.740 -0.513 0.000 2.010 79 C HN 0.464 nan 8.230 nan 0.000 0.483 80 R N 0.917 121.080 120.500 -0.563 0.000 2.115 80 R HA -0.075 4.265 4.340 0.000 0.000 0.230 80 R C 2.160 178.285 176.300 -0.292 0.000 1.111 80 R CA 1.663 57.462 56.100 -0.502 0.000 0.976 80 R CB -0.514 29.291 30.300 -0.825 0.000 0.870 80 R HN 0.568 nan 8.270 nan 0.000 0.445 81 G N 0.737 109.379 108.800 -0.265 0.000 2.650 81 G HA2 0.032 3.992 3.960 0.000 0.000 0.214 81 G HA3 0.032 3.992 3.960 0.000 0.000 0.214 81 G C 0.621 175.465 174.900 -0.092 0.000 1.136 81 G CA -0.148 44.862 45.100 -0.150 0.000 0.789 81 G HN 0.108 nan 8.290 nan 0.000 0.536 82 L N 1.657 122.815 121.223 -0.109 0.000 2.453 82 L HA 0.267 4.607 4.340 0.000 0.000 0.261 82 L C -1.487 175.354 176.870 -0.049 0.000 1.179 82 L CA -1.877 52.934 54.840 -0.049 0.000 0.813 82 L CB 0.879 42.909 42.059 -0.049 0.000 1.110 82 L HN -0.004 nan 8.230 nan 0.000 0.466 83 P HA -0.024 nan 4.420 nan 0.000 0.269 83 P C -0.760 176.519 177.300 -0.035 0.000 1.215 83 P CA -0.355 62.730 63.100 -0.026 0.000 0.780 83 P CB 0.522 32.214 31.700 -0.012 0.000 0.898 84 E N 0.705 120.885 120.200 -0.033 0.000 2.452 84 E HA 0.150 4.500 4.350 0.000 0.000 0.261 84 E C 1.119 177.698 176.600 -0.036 0.000 0.987 84 E CA 0.791 57.169 56.400 -0.036 0.000 0.926 84 E CB -0.625 29.058 29.700 -0.027 0.000 0.934 84 E HN 0.788 nan 8.360 nan 0.000 0.452 85 G N 2.447 111.218 108.800 -0.048 0.000 2.179 85 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 85 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 85 G C 0.342 175.215 174.900 -0.045 0.000 0.977 85 G CA 0.130 45.200 45.100 -0.051 0.000 0.641 85 G HN 0.928 nan 8.290 nan 0.000 0.533 86 A N 0.170 122.967 122.820 -0.038 0.000 2.498 86 A HA 0.510 4.830 4.320 0.000 0.000 0.239 86 A C 0.501 178.072 177.584 -0.022 0.000 1.068 86 A CA 0.382 52.405 52.037 -0.023 0.000 0.766 86 A CB 0.292 19.282 19.000 -0.017 0.000 1.003 86 A HN 0.316 nan 8.150 nan 0.000 0.497 87 E N 1.580 121.779 120.200 -0.002 0.000 2.146 87 E HA 0.361 4.711 4.350 0.000 0.000 0.282 87 E C -0.787 175.831 176.600 0.031 0.000 0.989 87 E CA -0.001 56.407 56.400 0.013 0.000 0.799 87 E CB 1.266 30.977 29.700 0.019 0.000 1.088 87 E HN 0.515 nan 8.360 nan 0.000 0.397 88 I N 2.334 122.934 120.570 0.050 0.000 2.330 88 I HA 0.284 4.454 4.170 0.000 0.000 0.286 88 I C 0.191 176.338 176.117 0.050 0.000 1.025 88 I CA -0.704 60.634 61.300 0.064 0.000 1.197 88 I CB 1.227 39.273 38.000 0.077 0.000 1.358 88 I HN 0.336 nan 8.210 nan 0.000 0.467 89 A N 6.852 129.677 122.820 0.008 0.000 2.301 89 A HA 0.739 5.059 4.320 0.000 0.000 0.298 89 A C -0.385 177.101 177.584 -0.163 0.000 1.185 89 A CA -0.360 51.637 52.037 -0.066 0.000 0.830 89 A CB 0.872 19.855 19.000 -0.028 0.000 1.112 89 A HN 0.478 nan 8.150 nan 0.000 0.508 90 V N 2.533 122.201 119.914 -0.410 0.000 2.656 90 V HA 0.592 4.712 4.120 0.000 0.000 0.307 90 V C -0.260 175.604 176.094 -0.384 0.000 1.051 90 V CA -0.472 61.518 62.300 -0.516 0.000 0.893 90 V CB 1.670 32.817 31.823 -1.126 0.000 0.999 90 V HN 0.993 nan 8.190 nan 0.000 0.426 91 Q N 3.343 123.013 119.800 -0.217 0.000 2.263 91 Q HA 0.530 4.870 4.340 0.000 0.000 0.266 91 Q C -1.845 174.104 176.000 -0.085 0.000 1.002 91 Q CA -0.771 54.959 55.803 -0.122 0.000 0.790 91 Q CB 2.215 30.908 28.738 -0.076 0.000 1.272 91 Q HN 0.698 nan 8.270 nan 0.000 0.435 92 L N 3.619 124.808 121.223 -0.057 0.000 2.331 92 L HA 0.329 4.669 4.340 0.000 0.000 0.278 92 L C -0.844 176.012 176.870 -0.024 0.000 1.106 92 L CA 0.911 55.729 54.840 -0.037 0.000 0.824 92 L CB 0.868 42.918 42.059 -0.015 0.000 1.142 92 L HN 0.742 nan 8.230 nan 0.000 0.443 93 E N 4.642 124.829 120.200 -0.022 0.000 3.666 93 E HA 0.404 4.754 4.350 0.000 0.000 0.230 93 E C 0.586 177.181 176.600 -0.009 0.000 1.235 93 E CA 0.171 56.563 56.400 -0.014 0.000 1.096 93 E CB 0.479 30.170 29.700 -0.014 0.000 1.287 93 E HN 1.015 nan 8.360 nan 0.000 0.406 94 G N 2.341 111.138 108.800 -0.006 0.000 2.602 94 G HA2 -0.432 3.528 3.960 0.000 0.000 0.310 94 G HA3 -0.432 3.528 3.960 0.000 0.000 0.310 94 G C 0.732 175.631 174.900 -0.002 0.000 1.183 94 G CA 0.433 45.532 45.100 -0.002 0.000 0.979 94 G HN 0.528 nan 8.290 nan 0.000 0.545 95 E N 2.043 122.243 120.200 0.000 0.000 2.526 95 E HA 0.099 4.449 4.350 0.000 0.000 0.198 95 E C 1.190 177.790 176.600 0.000 0.000 1.091 95 E CA 0.933 57.335 56.400 0.003 0.000 0.880 95 E CB -0.133 29.570 29.700 0.006 0.000 0.873 95 E HN 0.658 nan 8.360 nan 0.000 0.527 96 R N -0.051 120.445 120.500 -0.006 0.000 2.707 96 R HA 0.488 4.828 4.340 0.000 0.000 0.272 96 R C -1.276 175.009 176.300 -0.025 0.000 1.011 96 R CA -0.817 55.277 56.100 -0.010 0.000 0.893 96 R CB 1.143 31.442 30.300 -0.001 0.000 1.233 96 R HN -0.077 nan 8.270 nan 0.000 0.464 97 M N 4.050 123.626 119.600 -0.039 0.000 2.181 97 M HA 0.395 4.875 4.480 0.000 0.000 0.323 97 M C -1.588 174.681 176.300 -0.050 0.000 1.004 97 M CA -0.886 54.372 55.300 -0.070 0.000 0.941 97 M CB 1.465 33.987 32.600 -0.131 0.000 1.579 97 M HN 0.613 nan 8.290 nan 0.000 0.427 98 L N 5.198 126.394 121.223 -0.044 0.000 2.350 98 L HA 0.654 4.994 4.340 0.000 0.000 0.275 98 L C -0.795 176.072 176.870 -0.006 0.000 1.099 98 L CA -0.914 53.922 54.840 -0.007 0.000 0.808 98 L CB 1.453 43.503 42.059 -0.014 0.000 1.149 98 L HN 0.435 nan 8.230 nan 0.000 0.442 99 V N 3.231 123.201 119.914 0.093 0.000 2.638 99 V HA 0.565 4.685 4.120 0.000 0.000 0.306 99 V C -0.384 175.831 176.094 0.202 0.000 1.052 99 V CA -0.675 61.715 62.300 0.149 0.000 0.885 99 V CB 2.127 34.110 31.823 0.267 0.000 0.999 99 V HN 0.757 nan 8.190 nan 0.000 0.424 100 R N 2.446 123.019 120.500 0.123 0.000 2.604 100 R HA 0.737 5.077 4.340 0.000 0.000 0.281 100 R C -1.385 174.969 176.300 0.090 0.000 1.020 100 R CA -0.223 55.936 56.100 0.098 0.000 0.899 100 R CB 2.058 32.375 30.300 0.028 0.000 1.205 100 R HN 0.725 nan 8.270 nan 0.000 0.450 101 S N 2.564 118.323 115.700 0.099 0.000 2.720 101 S HA 0.554 5.024 4.470 0.000 0.000 0.278 101 S C 0.175 174.805 174.600 0.050 0.000 1.172 101 S CA 0.504 58.748 58.200 0.073 0.000 1.019 101 S CB 1.159 64.414 63.200 0.091 0.000 1.049 101 S HN 1.103 nan 8.310 nan 0.000 0.483 102 G N 5.074 113.890 108.800 0.026 0.000 2.629 102 G HA2 -0.278 3.682 3.960 0.000 0.000 0.313 102 G HA3 -0.278 3.682 3.960 0.000 0.000 0.313 102 G C 0.111 175.011 174.900 -0.000 0.000 1.217 102 G CA 0.458 45.565 45.100 0.012 0.000 0.994 102 G HN 0.779 nan 8.290 nan 0.000 0.549 103 R N 0.617 121.112 120.500 -0.009 0.000 2.696 103 R HA 0.429 4.769 4.340 0.000 0.000 0.355 103 R C -0.321 175.940 176.300 -0.064 0.000 1.138 103 R CA 0.170 56.249 56.100 -0.034 0.000 1.059 103 R CB 0.604 30.885 30.300 -0.032 0.000 1.380 103 R HN 0.237 nan 8.270 nan 0.000 0.578 104 S N 1.257 116.928 115.700 -0.048 0.000 2.438 104 S HA 0.434 4.904 4.470 0.000 0.000 0.316 104 S C -0.216 174.248 174.600 -0.227 0.000 1.084 104 S CA -0.616 57.515 58.200 -0.115 0.000 1.107 104 S CB 1.402 64.672 63.200 0.116 0.000 0.981 104 S HN 0.233 nan 8.310 nan 0.000 0.466 105 R N 1.973 122.132 120.500 -0.568 0.000 2.670 105 R HA 0.714 5.054 4.340 0.000 0.000 0.289 105 R C -1.444 174.321 176.300 -0.892 0.000 0.965 105 R CA -0.537 55.281 56.100 -0.469 0.000 0.899 105 R CB 1.435 31.593 30.300 -0.237 0.000 1.173 105 R HN 0.471 nan 8.270 nan 0.000 0.456 106 F N -0.582 119.374 119.950 0.010 0.000 2.613 106 F HA 0.453 4.980 4.527 0.000 0.000 0.310 106 F C -0.024 175.779 175.800 0.006 0.000 1.085 106 F CA -0.906 57.104 58.000 0.017 0.000 0.945 106 F CB 2.432 41.457 39.000 0.042 0.000 1.298 106 F HN 0.276 nan 8.300 nan 0.000 0.455 107 S N 2.556 118.367 115.700 0.185 0.000 2.707 107 S HA 0.778 5.248 4.470 0.000 0.000 0.303 107 S C -1.369 173.284 174.600 0.090 0.000 1.132 107 S CA -0.442 57.814 58.200 0.094 0.000 1.046 107 S CB 0.356 63.583 63.200 0.046 0.000 1.004 107 S HN 0.589 nan 8.310 nan 0.000 0.483 108 L N 3.881 125.135 121.223 0.052 0.000 2.325 108 L HA 0.569 4.909 4.340 0.000 0.000 0.278 108 L C 0.542 177.418 176.870 0.010 0.000 1.023 108 L CA -0.894 53.965 54.840 0.033 0.000 0.811 108 L CB 2.085 44.145 42.059 0.002 0.000 1.249 108 L HN 0.755 nan 8.230 nan 0.000 0.431 109 S N 0.410 116.122 115.700 0.020 0.000 2.549 109 S HA 0.393 4.863 4.470 0.000 0.000 0.279 109 S C 0.067 174.671 174.600 0.007 0.000 1.321 109 S CA -0.608 57.601 58.200 0.016 0.000 1.054 109 S CB 0.872 64.087 63.200 0.025 0.000 0.899 109 S HN 0.716 nan 8.310 nan 0.000 0.497 110 T N 0.841 115.397 114.554 0.004 0.000 2.938 110 T HA 0.758 5.108 4.350 0.000 0.000 0.285 110 T C -0.462 174.250 174.700 0.020 0.000 1.028 110 T CA -1.072 61.029 62.100 0.003 0.000 1.005 110 T CB 0.701 69.563 68.868 -0.010 0.000 1.157 110 T HN 0.654 nan 8.240 nan 0.000 0.550 111 L N 0.814 122.055 121.223 0.030 0.000 2.431 111 L HA 0.488 4.828 4.340 0.000 0.000 0.266 111 L C -2.696 174.204 176.870 0.050 0.000 0.978 111 L CA -2.718 52.150 54.840 0.045 0.000 0.822 111 L CB 2.821 44.919 42.059 0.066 0.000 1.310 111 L HN 0.491 nan 8.230 nan 0.000 0.409 112 P HA -0.063 nan 4.420 nan 0.000 0.263 112 P C 0.178 177.520 177.300 0.070 0.000 1.175 112 P CA 0.257 63.384 63.100 0.046 0.000 0.761 112 P CB 0.813 32.537 31.700 0.041 0.000 0.794 113 A N 4.521 127.371 122.820 0.051 0.000 2.019 113 A HA -0.147 4.173 4.320 0.000 0.000 0.219 113 A C 2.084 179.730 177.584 0.104 0.000 1.164 113 A CA 1.902 53.975 52.037 0.059 0.000 0.644 113 A CB -1.355 17.652 19.000 0.013 0.000 0.805 113 A HN 0.555 nan 8.150 nan 0.000 0.449 114 A N -0.184 122.682 122.820 0.075 0.000 2.067 114 A HA -0.103 4.217 4.320 0.000 0.000 0.219 114 A C 1.499 179.133 177.584 0.085 0.000 1.158 114 A CA 1.690 53.771 52.037 0.072 0.000 0.661 114 A CB -0.389 18.639 19.000 0.046 0.000 0.801 114 A HN 0.432 nan 8.150 nan 0.000 0.452 115 D N -1.564 118.894 120.400 0.096 0.000 2.323 115 D HA 0.071 4.711 4.640 0.000 0.000 0.209 115 D C 0.185 176.545 176.300 0.100 0.000 0.973 115 D CA 0.099 54.147 54.000 0.080 0.000 0.874 115 D CB -0.220 40.621 40.800 0.068 0.000 0.930 115 D HN 0.397 nan 8.370 nan 0.000 0.521 116 F N 2.088 122.044 119.950 0.010 0.000 2.571 116 F HA 0.182 4.709 4.527 0.000 0.000 0.384 116 F C -2.004 173.802 175.800 0.010 0.000 1.058 116 F CA -2.119 55.888 58.000 0.012 0.000 1.200 116 F CB 0.583 39.592 39.000 0.014 0.000 1.077 116 F HN -0.210 nan 8.300 nan 0.000 0.558 117 P HA 0.212 nan 4.420 nan 0.000 0.281 117 P C -1.490 175.659 177.300 -0.253 0.000 1.286 117 P CA -0.178 62.739 63.100 -0.304 0.000 0.772 117 P CB 0.589 32.101 31.700 -0.314 0.000 0.862 118 N N 1.670 120.346 118.700 -0.040 0.000 2.335 118 N HA 0.427 5.167 4.740 0.000 0.000 0.304 118 N C -0.470 175.049 175.510 0.015 0.000 1.135 118 N CA -0.759 52.316 53.050 0.042 0.000 0.817 118 N CB 0.868 39.428 38.487 0.122 0.000 1.294 118 N HN 0.208 nan 8.380 nan 0.000 0.497 119 L N 0.859 122.098 121.223 0.027 0.000 2.467 119 L HA 0.147 4.487 4.340 0.000 0.000 0.270 119 L C 0.062 176.972 176.870 0.067 0.000 1.205 119 L CA 0.013 54.866 54.840 0.022 0.000 0.828 119 L CB 0.235 42.304 42.059 0.016 0.000 1.101 119 L HN 0.463 nan 8.230 nan 0.000 0.479 120 D N 0.483 120.921 120.400 0.063 0.000 2.362 120 D HA 0.065 4.705 4.640 0.000 0.000 0.242 120 D C -0.352 176.062 176.300 0.189 0.000 1.132 120 D CA -0.169 53.884 54.000 0.090 0.000 0.907 120 D CB 0.463 41.300 40.800 0.060 0.000 1.195 120 D HN 0.406 nan 8.370 nan 0.000 0.429 121 D N 1.668 122.152 120.400 0.139 0.000 2.382 121 D HA 0.106 4.746 4.640 0.000 0.000 0.240 121 D C 0.012 176.450 176.300 0.231 0.000 1.146 121 D CA -0.355 53.719 54.000 0.123 0.000 0.897 121 D CB 0.545 41.351 40.800 0.011 0.000 1.197 121 D HN 0.462 nan 8.370 nan 0.000 0.432 122 W N -1.285 120.000 121.300 -0.025 0.000 2.988 122 W HA 0.372 5.032 4.660 0.000 0.000 0.355 122 W C -1.206 175.300 176.519 -0.021 0.000 1.233 122 W CA -0.869 56.461 57.345 -0.024 0.000 1.176 122 W CB 0.451 29.892 29.460 -0.033 0.000 1.477 122 W HN 0.131 nan 8.180 nan 0.000 0.582 123 Q N 1.409 121.311 119.800 0.170 0.000 2.353 123 Q HA 0.350 4.690 4.340 0.000 0.000 0.268 123 Q C -0.433 175.655 176.000 0.147 0.000 1.045 123 Q CA -0.709 55.089 55.803 -0.009 0.000 0.811 123 Q CB 2.677 31.429 28.738 0.022 0.000 1.305 123 Q HN 0.415 nan 8.270 nan 0.000 0.447 124 S N 1.278 116.959 115.700 -0.032 0.000 2.565 124 S HA 0.140 4.610 4.470 0.000 0.000 0.276 124 S C 0.502 175.148 174.600 0.077 0.000 1.326 124 S CA 0.007 58.274 58.200 0.112 0.000 1.045 124 S CB 0.487 63.679 63.200 -0.015 0.000 0.918 124 S HN 0.535 nan 8.310 nan 0.000 0.505 125 E N 2.167 122.416 120.200 0.082 0.000 2.434 125 E HA 0.218 4.568 4.350 0.000 0.000 0.207 125 E C -0.674 175.916 176.600 -0.016 0.000 0.929 125 E CA 0.098 56.518 56.400 0.033 0.000 1.001 125 E CB 1.012 30.743 29.700 0.053 0.000 1.016 125 E HN 0.428 nan 8.360 nan 0.000 0.502 126 V N 1.367 121.255 119.914 -0.043 0.000 2.841 126 V HA 0.394 4.514 4.120 0.000 0.000 0.310 126 V C -0.833 175.271 176.094 0.018 0.000 1.090 126 V CA -0.796 61.490 62.300 -0.024 0.000 0.930 126 V CB 2.263 34.014 31.823 -0.119 0.000 1.014 126 V HN 0.010 nan 8.190 nan 0.000 0.425 127 E N 3.328 123.569 120.200 0.068 0.000 2.321 127 E HA 0.700 5.050 4.350 0.000 0.000 0.278 127 E C -1.787 174.887 176.600 0.124 0.000 0.902 127 E CA -0.499 55.899 56.400 -0.004 0.000 0.758 127 E CB 2.960 32.644 29.700 -0.027 0.000 1.213 127 E HN 0.609 nan 8.360 nan 0.000 0.426 128 F N -1.205 118.761 119.950 0.027 0.000 2.713 128 F HA 0.693 5.220 4.527 0.000 0.000 0.311 128 F C -1.018 174.805 175.800 0.038 0.000 1.141 128 F CA -0.893 57.124 58.000 0.028 0.000 0.939 128 F CB 1.232 40.252 39.000 0.033 0.000 1.325 128 F HN 0.253 nan 8.300 nan 0.000 0.453 129 T N 0.827 115.557 114.554 0.293 0.000 2.906 129 T HA 0.880 5.230 4.350 0.000 0.000 0.295 129 T C -0.998 173.852 174.700 0.250 0.000 1.061 129 T CA -0.594 61.613 62.100 0.178 0.000 1.000 129 T CB 1.940 70.857 68.868 0.083 0.000 1.103 129 T HN 1.598 nan 8.240 nan 0.000 0.486 130 L N -1.902 119.436 121.223 0.192 0.000 2.838 130 L HA 0.831 5.171 4.340 0.000 0.000 0.266 130 L C -3.435 173.502 176.870 0.113 0.000 1.040 130 L CA -2.747 52.188 54.840 0.160 0.000 0.906 130 L CB 1.243 43.425 42.059 0.206 0.000 1.501 130 L HN 0.342 nan 8.230 nan 0.000 0.407 131 P HA 0.251 nan 4.420 nan 0.000 0.275 131 P C -0.241 177.103 177.300 0.072 0.000 1.227 131 P CA -0.160 62.980 63.100 0.067 0.000 0.781 131 P CB 0.961 32.691 31.700 0.050 0.000 0.906 132 Q N 2.256 122.094 119.800 0.064 0.000 2.152 132 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 132 Q C 1.993 178.024 176.000 0.052 0.000 0.985 132 Q CA 2.038 57.878 55.803 0.061 0.000 0.863 132 Q CB -0.582 28.185 28.738 0.050 0.000 0.904 132 Q HN 0.570 nan 8.270 nan 0.000 0.422 133 A N 0.438 123.284 122.820 0.042 0.000 1.940 133 A HA -0.215 4.105 4.320 0.000 0.000 0.219 133 A C 2.204 179.808 177.584 0.034 0.000 1.176 133 A CA 1.970 54.027 52.037 0.033 0.000 0.631 133 A CB -0.804 18.213 19.000 0.028 0.000 0.814 133 A HN 0.340 nan 8.150 nan 0.000 0.446 134 T N -0.698 113.881 114.554 0.042 0.000 2.737 134 T HA -0.132 4.218 4.350 0.000 0.000 0.265 134 T C 1.931 176.657 174.700 0.043 0.000 1.038 134 T CA 1.802 63.924 62.100 0.037 0.000 1.144 134 T CB -0.257 68.637 68.868 0.043 0.000 0.866 134 T HN 0.443 nan 8.240 nan 0.000 0.434 135 M N 1.485 121.130 119.600 0.075 0.000 2.159 135 M HA 0.030 4.510 4.480 0.000 0.000 0.263 135 M C 2.040 178.380 176.300 0.067 0.000 1.063 135 M CA 1.624 56.985 55.300 0.101 0.000 1.110 135 M CB -0.335 32.355 32.600 0.150 0.000 1.374 135 M HN 0.025 nan 8.290 nan 0.000 0.411 136 K N -0.761 119.670 120.400 0.051 0.000 2.057 136 K HA -0.236 4.084 4.320 0.000 0.000 0.207 136 K C 2.193 178.809 176.600 0.026 0.000 1.049 136 K CA 1.643 57.951 56.287 0.035 0.000 0.931 136 K CB -0.152 32.363 32.500 0.026 0.000 0.714 136 K HN 0.244 nan 8.250 nan 0.000 0.440 137 R N 1.122 121.635 120.500 0.021 0.000 2.066 137 R HA -0.049 4.291 4.340 0.000 0.000 0.232 137 R C 2.075 178.374 176.300 -0.003 0.000 1.131 137 R CA 1.486 57.595 56.100 0.015 0.000 0.955 137 R CB -0.753 29.553 30.300 0.011 0.000 0.851 137 R HN 0.251 nan 8.270 nan 0.000 0.432 138 L N -0.071 121.133 121.223 -0.031 0.000 2.042 138 L HA -0.181 4.159 4.340 0.000 0.000 0.210 138 L C 2.410 179.215 176.870 -0.109 0.000 1.076 138 L CA 1.544 56.325 54.840 -0.098 0.000 0.749 138 L CB -0.396 41.576 42.059 -0.145 0.000 0.893 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 I N -0.688 119.852 120.570 -0.050 0.000 2.193 139 I HA -0.217 3.953 4.170 0.000 0.000 0.240 139 I C 2.408 178.540 176.117 0.025 0.000 1.084 139 I CA 1.128 62.417 61.300 -0.017 0.000 1.365 139 I CB -0.310 37.721 38.000 0.053 0.000 1.064 139 I HN 0.235 nan 8.210 nan 0.000 0.410 140 E N 1.193 121.422 120.200 0.048 0.000 2.153 140 E HA -0.204 4.146 4.350 0.000 0.000 0.194 140 E C 2.220 178.915 176.600 0.158 0.000 0.988 140 E CA 1.234 57.688 56.400 0.090 0.000 0.811 140 E CB -0.178 29.561 29.700 0.064 0.000 0.746 140 E HN 0.505 nan 8.360 nan 0.000 0.466 141 A N 1.041 123.939 122.820 0.130 0.000 2.066 141 A HA -0.110 4.210 4.320 0.000 0.000 0.218 141 A C 2.223 179.986 177.584 0.298 0.000 1.157 141 A CA 1.784 53.957 52.037 0.228 0.000 0.670 141 A CB -0.279 18.793 19.000 0.120 0.000 0.804 141 A HN 0.366 nan 8.150 nan 0.000 0.453 142 T N -3.841 110.766 114.554 0.089 0.000 2.969 142 T HA 0.068 4.418 4.350 0.000 0.000 0.258 142 T C 1.632 176.199 174.700 -0.222 0.000 0.962 142 T CA 0.615 62.648 62.100 -0.112 0.000 0.903 142 T CB -0.266 68.487 68.868 -0.192 0.000 1.177 142 T HN 0.423 nan 8.240 nan 0.000 0.511 143 Q N 2.597 122.372 119.800 -0.041 0.000 2.152 143 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 143 Q C 1.788 177.766 176.000 -0.037 0.000 0.985 143 Q CA 2.223 58.011 55.803 -0.024 0.000 0.863 143 Q CB -1.643 27.128 28.738 0.054 0.000 0.904 143 Q HN 0.732 nan 8.270 nan 0.000 0.422 144 F N -0.571 119.397 119.950 0.029 0.000 2.494 144 F HA 0.229 4.756 4.527 0.000 0.000 0.298 144 F C 1.266 177.082 175.800 0.025 0.000 1.106 144 F CA 0.744 58.765 58.000 0.035 0.000 1.452 144 F CB -0.456 38.567 39.000 0.039 0.000 1.085 144 F HN 0.004 nan 8.300 nan 0.000 0.569 145 S N 0.355 115.650 115.700 -0.676 0.000 2.575 145 S HA 0.253 4.723 4.470 0.000 0.000 0.215 145 S C 0.797 175.258 174.600 -0.231 0.000 0.966 145 S CA -0.295 57.628 58.200 -0.460 0.000 0.911 145 S CB -0.308 62.552 63.200 -0.568 0.000 0.780 145 S HN 0.250 nan 8.310 nan 0.000 0.514 146 M N 1.886 121.368 119.600 -0.196 0.000 2.243 146 M HA 0.290 4.770 4.480 0.000 0.000 0.341 146 M C 0.549 176.712 176.300 -0.228 0.000 1.130 146 M CA -0.275 54.933 55.300 -0.153 0.000 1.162 146 M CB 0.368 32.885 32.600 -0.139 0.000 1.497 146 M HN 0.166 nan 8.290 nan 0.000 0.456 147 A N 2.033 124.749 122.820 -0.174 0.000 2.313 147 A HA 0.208 4.528 4.320 0.000 0.000 0.261 147 A C 0.523 177.962 177.584 -0.243 0.000 1.090 147 A CA -0.273 51.663 52.037 -0.168 0.000 0.807 147 A CB 0.242 19.156 19.000 -0.145 0.000 1.055 147 A HN 0.974 nan 8.150 nan 0.000 0.492 148 H N -0.386 118.667 119.070 -0.028 0.000 2.368 148 H HA 0.152 4.708 4.556 0.000 0.000 0.311 148 H C 0.201 175.523 175.328 -0.010 0.000 1.042 148 H CA 1.003 57.047 56.048 -0.006 0.000 1.377 148 H CB 0.474 30.239 29.762 0.005 0.000 1.473 148 H HN 0.746 nan 8.280 nan 0.000 0.593 149 Q N 1.251 121.111 119.800 0.100 0.000 2.227 149 Q HA 0.117 4.457 4.340 0.000 0.000 0.332 149 Q C -0.791 175.187 176.000 -0.037 0.000 0.878 149 Q CA -0.193 55.633 55.803 0.039 0.000 1.120 149 Q CB 1.746 30.513 28.738 0.049 0.000 1.315 149 Q HN 0.241 nan 8.270 nan 0.000 0.414 150 D N 0.813 121.155 120.400 -0.096 0.000 2.382 150 D HA -0.020 4.620 4.640 0.000 0.000 0.245 150 D C 1.006 177.108 176.300 -0.330 0.000 1.120 150 D CA 0.118 54.002 54.000 -0.193 0.000 0.890 150 D CB 2.163 42.821 40.800 -0.237 0.000 1.201 150 D HN 0.077 nan 8.370 nan 0.000 0.433 151 V N 4.786 124.485 119.914 -0.358 0.000 2.594 151 V HA -0.153 3.967 4.120 0.000 0.000 0.253 151 V C 1.028 176.592 176.094 -0.883 0.000 1.069 151 V CA 1.419 63.385 62.300 -0.556 0.000 1.082 151 V CB -0.247 31.385 31.823 -0.319 0.000 0.680 151 V HN 0.419 nan 8.190 nan 0.000 0.469 152 R N 0.132 120.243 120.500 -0.648 0.000 2.612 152 R HA 0.143 4.483 4.340 0.000 0.000 0.273 152 R C 0.811 176.606 176.300 -0.841 0.000 1.376 152 R CA -0.108 55.514 56.100 -0.797 0.000 1.171 152 R CB -0.154 29.664 30.300 -0.803 0.000 1.151 152 R HN 0.506 nan 8.270 nan 0.000 0.560 153 Y N 1.006 121.107 120.300 -0.331 0.000 2.139 153 Y HA -0.371 4.180 4.550 0.000 0.000 0.282 153 Y C 1.969 177.788 175.900 -0.135 0.000 1.179 153 Y CA 1.670 59.670 58.100 -0.167 0.000 1.161 153 Y CB -0.770 37.672 38.460 -0.031 0.000 0.970 153 Y HN 0.606 nan 8.280 nan 0.000 0.511 154 Y N -1.821 118.575 120.300 0.161 0.000 2.569 154 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 154 Y C 1.500 177.499 175.900 0.165 0.000 1.144 154 Y CA 0.531 58.729 58.100 0.164 0.000 1.321 154 Y CB -1.228 37.312 38.460 0.134 0.000 0.982 154 Y HN 0.120 nan 8.280 nan 0.000 0.558 155 L N 0.426 121.529 121.223 -0.200 0.000 2.529 155 L HA 0.091 4.431 4.340 0.000 0.000 0.223 155 L C 0.258 177.122 176.870 -0.009 0.000 1.113 155 L CA 0.281 55.063 54.840 -0.097 0.000 0.861 155 L CB -0.320 41.554 42.059 -0.308 0.000 1.012 155 L HN 0.228 nan 8.230 nan 0.000 0.461 156 N N 0.973 119.668 118.700 -0.009 0.000 3.091 156 N HA 0.287 5.027 4.740 0.000 0.000 0.301 156 N C 0.299 175.841 175.510 0.053 0.000 1.325 156 N CA -0.119 52.932 53.050 0.001 0.000 1.143 156 N CB 0.385 38.885 38.487 0.022 0.000 1.450 156 N HN 0.285 nan 8.380 nan 0.000 0.542 157 G N 0.052 108.907 108.800 0.092 0.000 2.341 157 G HA2 0.350 4.310 3.960 0.000 0.000 0.299 157 G HA3 0.350 4.310 3.960 0.000 0.000 0.299 157 G C -1.905 173.073 174.900 0.131 0.000 1.274 157 G CA -0.758 44.406 45.100 0.107 0.000 0.853 157 G HN 0.150 nan 8.290 nan 0.000 0.493 158 M N 0.559 120.228 119.600 0.114 0.000 2.395 158 M HA 0.717 5.197 4.480 0.000 0.000 0.307 158 M C -1.500 174.789 176.300 -0.020 0.000 1.091 158 M CA -0.969 54.355 55.300 0.040 0.000 0.919 158 M CB 2.076 34.757 32.600 0.134 0.000 1.662 158 M HN 0.611 nan 8.290 nan 0.000 0.440 159 L N 4.560 125.508 121.223 -0.458 0.000 2.331 159 L HA 0.488 4.828 4.340 0.000 0.000 0.278 159 L C -1.837 174.947 176.870 -0.144 0.000 1.106 159 L CA 0.537 55.095 54.840 -0.470 0.000 0.824 159 L CB 0.442 41.862 42.059 -1.065 0.000 1.142 159 L HN 0.582 nan 8.230 nan 0.000 0.443 160 F N 4.102 123.956 119.950 -0.159 0.000 2.402 160 F HA 0.488 5.015 4.527 0.000 0.000 0.355 160 F C 0.099 175.885 175.800 -0.023 0.000 1.123 160 F CA -0.536 57.430 58.000 -0.057 0.000 1.021 160 F CB 1.359 40.374 39.000 0.025 0.000 1.160 160 F HN 0.502 nan 8.300 nan 0.000 0.451 161 E N 1.934 122.162 120.200 0.047 0.000 2.256 161 E HA 0.478 4.828 4.350 0.000 0.000 0.268 161 E C -1.192 175.415 176.600 0.011 0.000 0.877 161 E CA -0.708 55.721 56.400 0.047 0.000 0.757 161 E CB 1.552 31.254 29.700 0.003 0.000 1.183 161 E HN 0.581 nan 8.360 nan 0.000 0.418 162 T N 1.344 115.923 114.554 0.041 0.000 2.794 162 T HA 0.543 4.893 4.350 0.000 0.000 0.280 162 T C -0.330 174.366 174.700 -0.007 0.000 0.987 162 T CA -0.792 61.286 62.100 -0.037 0.000 0.993 162 T CB 1.445 70.283 68.868 -0.049 0.000 0.939 162 T HN 0.509 nan 8.240 nan 0.000 0.449 163 E N 1.936 122.114 120.200 -0.037 0.000 2.307 163 E HA 0.493 4.843 4.350 0.000 0.000 0.280 163 E C 0.765 177.349 176.600 -0.027 0.000 0.900 163 E CA -0.089 56.303 56.400 -0.013 0.000 0.790 163 E CB 0.912 30.614 29.700 0.002 0.000 1.261 163 E HN 1.117 nan 8.360 nan 0.000 0.405 164 G N 4.314 113.104 108.800 -0.017 0.000 2.620 164 G HA2 -0.371 3.589 3.960 0.000 0.000 0.315 164 G HA3 -0.371 3.589 3.960 0.000 0.000 0.315 164 G C 0.480 175.359 174.900 -0.036 0.000 1.179 164 G CA 0.633 45.721 45.100 -0.019 0.000 0.971 164 G HN 0.613 nan 8.290 nan 0.000 0.544 165 E N 1.583 121.757 120.200 -0.043 0.000 2.651 165 E HA 0.288 4.638 4.350 0.000 0.000 0.208 165 E C 0.006 176.556 176.600 -0.084 0.000 0.997 165 E CA -0.031 56.334 56.400 -0.058 0.000 1.020 165 E CB 0.587 30.266 29.700 -0.035 0.000 1.052 165 E HN 0.541 nan 8.360 nan 0.000 0.465 166 E N 1.107 121.250 120.200 -0.094 0.000 2.227 166 E HA 0.374 4.724 4.350 0.000 0.000 0.268 166 E C -1.347 175.157 176.600 -0.160 0.000 0.907 166 E CA -1.001 55.333 56.400 -0.111 0.000 0.786 166 E CB 2.344 31.998 29.700 -0.076 0.000 1.191 166 E HN -0.081 nan 8.360 nan 0.000 0.411 167 L N 2.831 123.945 121.223 -0.181 0.000 2.313 167 L HA 0.481 4.821 4.340 0.000 0.000 0.283 167 L C -0.897 175.871 176.870 -0.170 0.000 1.013 167 L CA -0.242 54.475 54.840 -0.205 0.000 0.816 167 L CB 1.226 43.144 42.059 -0.235 0.000 1.236 167 L HN 0.499 nan 8.230 nan 0.000 0.419 168 R N 2.372 122.767 120.500 -0.176 0.000 2.750 168 R HA 0.829 5.169 4.340 0.000 0.000 0.281 168 R C -1.275 174.828 176.300 -0.329 0.000 0.972 168 R CA -0.233 55.731 56.100 -0.228 0.000 0.912 168 R CB 1.759 31.948 30.300 -0.184 0.000 1.187 168 R HN 0.815 nan 8.270 nan 0.000 0.464 169 T N -0.204 114.108 114.554 -0.403 0.000 2.863 169 T HA 0.666 5.016 4.350 0.000 0.000 0.285 169 T C -0.754 173.706 174.700 -0.401 0.000 1.009 169 T CA -0.700 61.093 62.100 -0.512 0.000 0.989 169 T CB 1.814 70.310 68.868 -0.619 0.000 1.004 169 T HN 0.230 nan 8.240 nan 0.000 0.455 170 V N 0.907 120.594 119.914 -0.377 0.000 2.841 170 V HA 0.908 5.028 4.120 0.000 0.000 0.310 170 V C -0.384 175.614 176.094 -0.160 0.000 1.090 170 V CA -0.959 61.187 62.300 -0.256 0.000 0.930 170 V CB 1.678 33.420 31.823 -0.135 0.000 1.014 170 V HN 1.439 nan 8.190 nan 0.000 0.425 171 A N 2.237 125.050 122.820 -0.012 0.000 2.488 171 A HA 0.950 5.270 4.320 0.000 0.000 0.298 171 A C -0.664 176.960 177.584 0.066 0.000 1.044 171 A CA -0.479 51.609 52.037 0.084 0.000 0.693 171 A CB 2.313 21.255 19.000 -0.096 0.000 1.272 171 A HN 0.934 nan 8.150 nan 0.000 0.402 172 T N 0.030 114.643 114.554 0.098 0.000 2.885 172 T HA 0.522 4.872 4.350 0.000 0.000 0.322 172 T C -1.546 173.095 174.700 -0.099 0.000 1.387 172 T CA 0.181 62.260 62.100 -0.036 0.000 1.041 172 T CB 1.506 70.355 68.868 -0.031 0.000 1.287 172 T HN 0.860 nan 8.240 nan 0.000 0.491 173 D N 0.688 120.999 120.400 -0.148 0.000 2.535 173 D HA 0.337 4.977 4.640 0.000 0.000 0.229 173 D C 1.400 177.552 176.300 -0.246 0.000 1.238 173 D CA 0.577 54.459 54.000 -0.196 0.000 0.824 173 D CB -0.032 40.650 40.800 -0.196 0.000 1.045 173 D HN 1.147 nan 8.370 nan 0.000 0.500 174 G N 0.523 109.231 108.800 -0.154 0.000 2.253 174 G HA2 -0.366 3.594 3.960 0.000 0.000 0.251 174 G HA3 -0.366 3.594 3.960 0.000 0.000 0.251 174 G C 0.957 175.917 174.900 0.101 0.000 0.998 174 G CA 0.533 45.589 45.100 -0.073 0.000 0.621 174 G HN 0.555 nan 8.290 nan 0.000 0.524 175 H N 0.036 119.051 119.070 -0.090 0.000 2.615 175 H HA 0.303 4.859 4.556 0.000 0.000 0.275 175 H C 1.352 176.582 175.328 -0.164 0.000 0.981 175 H CA 0.552 56.544 56.048 -0.093 0.000 1.252 175 H CB 0.551 30.264 29.762 -0.082 0.000 1.447 175 H HN 0.563 nan 8.280 nan 0.000 0.498 176 R N 0.670 121.097 120.500 -0.121 0.000 2.739 176 R HA 0.563 4.903 4.340 0.000 0.000 0.271 176 R C -1.896 174.356 176.300 -0.079 0.000 1.010 176 R CA -0.878 55.159 56.100 -0.105 0.000 0.897 176 R CB 1.462 31.638 30.300 -0.207 0.000 1.236 176 R HN 0.093 nan 8.270 nan 0.000 0.466 177 L N -0.072 121.140 121.223 -0.020 0.000 2.393 177 L HA 0.970 5.310 4.340 0.000 0.000 0.260 177 L C -1.417 175.429 176.870 -0.039 0.000 1.002 177 L CA -0.825 53.996 54.840 -0.032 0.000 0.818 177 L CB 2.422 44.492 42.059 0.017 0.000 1.369 177 L HN 1.026 nan 8.230 nan 0.000 0.412 178 A N 3.360 126.095 122.820 -0.141 0.000 2.393 178 A HA 0.769 5.089 4.320 0.000 0.000 0.306 178 A C -1.805 175.569 177.584 -0.349 0.000 1.050 178 A CA -0.508 51.362 52.037 -0.278 0.000 0.724 178 A CB 2.006 20.865 19.000 -0.235 0.000 1.248 178 A HN 0.697 nan 8.150 nan 0.000 0.424 179 V N 1.800 121.412 119.914 -0.502 0.000 2.760 179 V HA 0.729 4.849 4.120 0.000 0.000 0.309 179 V C -1.200 174.606 176.094 -0.480 0.000 1.077 179 V CA -0.339 61.660 62.300 -0.502 0.000 0.910 179 V CB 1.477 32.881 31.823 -0.698 0.000 1.008 179 V HN 1.571 nan 8.190 nan 0.000 0.424 180 C N 5.611 124.674 119.300 -0.394 0.000 2.686 180 C HA 0.921 5.381 4.460 0.000 0.000 0.318 180 C C -0.349 174.486 174.990 -0.258 0.000 1.160 180 C CA 0.299 59.143 59.018 -0.289 0.000 1.396 180 C CB 1.129 28.741 27.740 -0.214 0.000 1.924 180 C HN 1.289 nan 8.230 nan 0.000 0.471 181 S N 5.264 120.847 115.700 -0.195 0.000 2.548 181 S HA 0.896 5.366 4.470 0.000 0.000 0.286 181 S C -1.032 173.503 174.600 -0.109 0.000 1.098 181 S CA -0.658 57.448 58.200 -0.158 0.000 0.930 181 S CB 1.816 64.933 63.200 -0.138 0.000 1.070 181 S HN 0.884 nan 8.310 nan 0.000 0.480 182 M N 2.453 121.993 119.600 -0.098 0.000 2.433 182 M HA 0.571 5.051 4.480 0.000 0.000 0.290 182 M C -2.879 173.381 176.300 -0.068 0.000 1.173 182 M CA -1.703 53.556 55.300 -0.069 0.000 0.905 182 M CB 2.841 35.407 32.600 -0.056 0.000 1.692 182 M HN 0.531 nan 8.290 nan 0.000 0.462 183 P HA 0.129 nan 4.420 nan 0.000 0.276 183 P C -0.311 176.962 177.300 -0.044 0.000 1.230 183 P CA -0.093 62.980 63.100 -0.046 0.000 0.776 183 P CB 0.822 32.505 31.700 -0.028 0.000 0.888 184 I N 1.198 121.732 120.570 -0.060 0.000 3.708 184 I HA 0.123 4.293 4.170 0.000 0.000 0.302 184 I C 1.796 177.905 176.117 -0.013 0.000 1.255 184 I CA 0.824 62.095 61.300 -0.048 0.000 1.362 184 I CB -1.368 36.557 38.000 -0.125 0.000 1.100 184 I HN 0.679 nan 8.210 nan 0.000 0.434 185 G N 2.293 111.083 108.800 -0.017 0.000 2.143 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 185 G C 0.117 175.019 174.900 0.005 0.000 0.981 185 G CA 0.403 45.502 45.100 -0.001 0.000 0.665 185 G HN 0.555 nan 8.290 nan 0.000 0.528 186 Q N -0.936 118.863 119.800 -0.003 0.000 2.340 186 Q HA 0.682 5.022 4.340 0.000 0.000 0.276 186 Q C -0.686 175.310 176.000 -0.006 0.000 1.048 186 Q CA -0.610 55.199 55.803 0.009 0.000 0.832 186 Q CB 1.663 30.424 28.738 0.038 0.000 1.373 186 Q HN 0.375 nan 8.270 nan 0.000 0.409 187 S N 2.766 118.468 115.700 0.004 0.000 2.510 187 S HA 0.358 4.828 4.470 0.000 0.000 0.279 187 S C -0.415 174.189 174.600 0.007 0.000 1.284 187 S CA -0.288 57.913 58.200 0.001 0.000 1.059 187 S CB 0.051 63.256 63.200 0.008 0.000 0.901 187 S HN 0.441 nan 8.310 nan 0.000 0.491 188 L N 6.549 127.768 121.223 -0.007 0.000 2.354 188 L HA 0.655 4.995 4.340 0.000 0.000 0.264 188 L C -2.037 174.847 176.870 0.022 0.000 1.008 188 L CA -2.082 52.761 54.840 0.005 0.000 0.819 188 L CB 1.656 43.685 42.059 -0.050 0.000 1.339 188 L HN 0.517 nan 8.230 nan 0.000 0.420 189 P HA 0.180 nan 4.420 nan 0.000 0.277 189 P C -0.519 176.836 177.300 0.090 0.000 1.240 189 P CA -0.413 62.729 63.100 0.069 0.000 0.798 189 P CB 0.894 32.648 31.700 0.090 0.000 0.979 190 S N 1.808 117.554 115.700 0.077 0.000 2.481 190 S HA 0.144 4.614 4.470 0.000 0.000 0.282 190 S C 0.086 174.762 174.600 0.126 0.000 1.243 190 S CA 0.203 58.447 58.200 0.074 0.000 1.078 190 S CB -0.730 62.492 63.200 0.036 0.000 0.916 190 S HN 0.501 nan 8.310 nan 0.000 0.495 191 H N 1.121 120.212 119.070 0.035 0.000 3.012 191 H HA 0.547 5.103 4.556 0.000 0.000 0.367 191 H C -1.332 174.028 175.328 0.053 0.000 1.211 191 H CA -0.320 55.758 56.048 0.051 0.000 1.139 191 H CB 2.139 31.946 29.762 0.076 0.000 1.838 191 H HN 0.577 nan 8.280 nan 0.000 0.550 192 S N 2.854 118.501 115.700 -0.088 0.000 2.614 192 S HA 0.573 5.043 4.470 0.000 0.000 0.275 192 S C -1.368 173.257 174.600 0.042 0.000 1.161 192 S CA -0.328 57.893 58.200 0.035 0.000 0.969 192 S CB 0.459 63.650 63.200 -0.016 0.000 1.059 192 S HN 0.602 nan 8.310 nan 0.000 0.482 193 V N 2.508 122.496 119.914 0.124 0.000 3.078 193 V HA 0.741 4.861 4.120 0.000 0.000 0.311 193 V C -1.088 175.043 176.094 0.062 0.000 1.138 193 V CA -1.035 61.319 62.300 0.090 0.000 1.007 193 V CB 1.782 33.670 31.823 0.108 0.000 1.045 193 V HN 0.832 nan 8.190 nan 0.000 0.432 194 I N 2.425 123.021 120.570 0.044 0.000 2.355 194 I HA 0.510 4.681 4.170 0.000 0.000 0.288 194 I C -0.434 175.698 176.117 0.025 0.000 0.999 194 I CA -0.914 60.418 61.300 0.054 0.000 1.163 194 I CB 1.801 39.887 38.000 0.143 0.000 1.316 194 I HN 0.446 nan 8.210 nan 0.000 0.454 195 V N 8.567 128.491 119.914 0.016 0.000 2.465 195 V HA 0.268 4.388 4.120 0.000 0.000 0.279 195 V C -1.872 174.240 176.094 0.030 0.000 1.045 195 V CA -1.705 60.565 62.300 -0.051 0.000 0.938 195 V CB 1.040 32.747 31.823 -0.194 0.000 0.986 195 V HN 0.583 nan 8.190 nan 0.000 0.467 196 P HA 0.055 nan 4.420 nan 0.000 0.266 196 P C 0.636 177.968 177.300 0.054 0.000 1.195 196 P CA -0.227 62.900 63.100 0.044 0.000 0.768 196 P CB 0.594 32.309 31.700 0.025 0.000 0.838 197 R N 3.371 123.900 120.500 0.048 0.000 2.103 197 R HA -0.214 4.126 4.340 0.000 0.000 0.242 197 R C 1.977 178.299 176.300 0.037 0.000 1.142 197 R CA 1.710 57.830 56.100 0.032 0.000 0.960 197 R CB -0.820 29.474 30.300 -0.009 0.000 0.858 197 R HN 0.316 nan 8.270 nan 0.000 0.439 198 K N 0.604 121.030 120.400 0.044 0.000 2.097 198 K HA -0.084 4.236 4.320 0.000 0.000 0.206 198 K C 2.156 178.789 176.600 0.055 0.000 1.049 198 K CA 1.643 57.957 56.287 0.045 0.000 0.933 198 K CB -0.387 32.143 32.500 0.050 0.000 0.717 198 K HN 0.408 nan 8.250 nan 0.000 0.442 199 G N 0.224 109.086 108.800 0.104 0.000 2.421 199 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 199 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 199 G C 1.428 176.366 174.900 0.064 0.000 1.143 199 G CA 0.607 45.837 45.100 0.216 0.000 0.784 199 G HN 0.180 nan 8.290 nan 0.000 0.541 200 V N 1.247 121.192 119.914 0.052 0.000 2.295 200 V HA -0.149 3.971 4.120 0.000 0.000 0.246 200 V C 2.774 178.862 176.094 -0.011 0.000 1.049 200 V CA 1.516 63.851 62.300 0.059 0.000 1.024 200 V CB -0.378 31.511 31.823 0.111 0.000 0.648 200 V HN 0.389 nan 8.190 nan 0.000 0.447 201 I N -0.075 120.480 120.570 -0.024 0.000 2.226 201 I HA -0.230 3.940 4.170 0.000 0.000 0.245 201 I C 2.616 178.652 176.117 -0.136 0.000 1.100 201 I CA 1.655 62.925 61.300 -0.050 0.000 1.374 201 I CB -0.357 37.630 38.000 -0.021 0.000 1.057 201 I HN 0.329 nan 8.210 nan 0.000 0.413 202 E N 1.208 121.278 120.200 -0.217 0.000 2.077 202 E HA -0.239 4.111 4.350 0.000 0.000 0.193 202 E C 1.964 178.225 176.600 -0.564 0.000 0.989 202 E CA 1.238 57.402 56.400 -0.392 0.000 0.800 202 E CB -0.255 29.146 29.700 -0.498 0.000 0.746 202 E HN 0.309 nan 8.360 nan 0.000 0.452 203 L N 0.162 121.023 121.223 -0.603 0.000 2.027 203 L HA -0.045 4.295 4.340 0.000 0.000 0.206 203 L C 2.378 179.125 176.870 -0.206 0.000 1.074 203 L CA 2.180 56.748 54.840 -0.454 0.000 0.745 203 L CB -0.684 41.239 42.059 -0.226 0.000 0.898 203 L HN 0.332 nan 8.230 nan 0.000 0.433 204 M N -0.856 118.671 119.600 -0.122 0.000 2.149 204 M HA -0.253 4.227 4.480 0.000 0.000 0.261 204 M C 2.203 178.449 176.300 -0.090 0.000 1.064 204 M CA 1.754 57.019 55.300 -0.057 0.000 1.102 204 M CB -0.142 32.446 32.600 -0.021 0.000 1.369 204 M HN 0.229 nan 8.290 nan 0.000 0.408 205 R N 0.095 120.512 120.500 -0.138 0.000 2.276 205 R HA -0.033 4.307 4.340 0.000 0.000 0.203 205 R C 2.020 178.210 176.300 -0.183 0.000 1.017 205 R CA 1.236 57.249 56.100 -0.144 0.000 1.010 205 R CB -0.346 29.863 30.300 -0.151 0.000 0.900 205 R HN 0.617 nan 8.270 nan 0.000 0.469 206 M N -0.986 118.483 119.600 -0.218 0.000 2.495 206 M HA 0.159 4.639 4.480 0.000 0.000 0.237 206 M C -0.440 175.772 176.300 -0.146 0.000 1.131 206 M CA 0.563 55.714 55.300 -0.248 0.000 1.032 206 M CB 0.448 32.875 32.600 -0.287 0.000 1.513 206 M HN -0.149 nan 8.290 nan 0.000 0.488 207 L N 3.505 124.672 121.223 -0.092 0.000 2.356 207 L HA 0.238 4.578 4.340 0.000 0.000 0.282 207 L C 0.106 176.959 176.870 -0.029 0.000 1.132 207 L CA 0.274 55.093 54.840 -0.036 0.000 0.923 207 L CB -0.012 42.041 42.059 -0.011 0.000 1.278 207 L HN 0.384 nan 8.230 nan 0.000 0.436 208 D N 0.831 121.218 120.400 -0.021 0.000 2.589 208 D HA 0.099 4.739 4.640 0.000 0.000 0.262 208 D C 1.135 177.441 176.300 0.010 0.000 1.410 208 D CA 0.081 54.075 54.000 -0.010 0.000 1.044 208 D CB -0.505 40.288 40.800 -0.012 0.000 1.016 208 D HN 0.301 nan 8.370 nan 0.000 0.349 209 G N -0.460 108.354 108.800 0.022 0.000 2.428 209 G HA2 0.359 4.319 3.960 0.000 0.000 0.293 209 G HA3 0.359 4.319 3.960 0.000 0.000 0.293 209 G C 1.095 176.013 174.900 0.029 0.000 1.059 209 G CA -0.144 44.972 45.100 0.027 0.000 1.194 209 G HN 0.444 nan 8.290 nan 0.000 0.435 210 G N 2.374 111.189 108.800 0.025 0.000 2.562 210 G HA2 -0.297 3.663 3.960 0.000 0.000 0.223 210 G HA3 -0.297 3.663 3.960 0.000 0.000 0.223 210 G C 1.274 176.193 174.900 0.031 0.000 1.102 210 G CA 1.183 46.300 45.100 0.028 0.000 0.742 210 G HN 0.565 nan 8.290 nan 0.000 0.587 211 D N 0.931 121.349 120.400 0.030 0.000 2.119 211 D HA -0.083 4.557 4.640 0.000 0.000 0.199 211 D C 1.042 177.363 176.300 0.035 0.000 0.987 211 D CA 0.492 54.510 54.000 0.030 0.000 0.858 211 D CB -0.631 40.185 40.800 0.027 0.000 1.008 211 D HN 0.127 nan 8.370 nan 0.000 0.450 212 N N 1.713 120.436 118.700 0.038 0.000 2.138 212 N HA -0.051 4.689 4.740 0.000 0.000 0.271 212 N C -2.350 173.189 175.510 0.049 0.000 1.272 212 N CA -0.004 53.072 53.050 0.042 0.000 0.819 212 N CB 0.470 38.986 38.487 0.050 0.000 1.052 212 N HN 0.096 nan 8.380 nan 0.000 0.479 213 P HA 0.091 nan 4.420 nan 0.000 0.274 213 P C -0.954 176.386 177.300 0.067 0.000 1.237 213 P CA -0.458 62.676 63.100 0.056 0.000 0.793 213 P CB 0.832 32.559 31.700 0.045 0.000 0.977 214 L N 1.788 123.058 121.223 0.078 0.000 2.346 214 L HA 0.568 4.908 4.340 0.000 0.000 0.276 214 L C -0.217 176.690 176.870 0.061 0.000 1.006 214 L CA -0.824 54.067 54.840 0.085 0.000 0.817 214 L CB 1.482 43.599 42.059 0.097 0.000 1.272 214 L HN 0.327 nan 8.230 nan 0.000 0.421 215 R N 4.065 124.601 120.500 0.060 0.000 2.343 215 R HA 0.748 5.088 4.340 0.000 0.000 0.320 215 R C -1.760 174.526 176.300 -0.024 0.000 0.956 215 R CA -0.585 55.509 56.100 -0.010 0.000 0.836 215 R CB 1.404 31.676 30.300 -0.047 0.000 1.151 215 R HN 0.613 nan 8.270 nan 0.000 0.450 216 V N 4.625 124.366 119.914 -0.287 0.000 2.495 216 V HA 0.360 4.480 4.120 0.000 0.000 0.298 216 V C -0.511 175.362 176.094 -0.367 0.000 1.031 216 V CA -0.774 61.293 62.300 -0.388 0.000 0.871 216 V CB 1.803 33.153 31.823 -0.788 0.000 0.988 216 V HN 0.779 nan 8.190 nan 0.000 0.432 217 Q N 4.293 124.034 119.800 -0.097 0.000 2.330 217 Q HA 0.672 5.012 4.340 0.000 0.000 0.269 217 Q C -1.308 174.755 176.000 0.105 0.000 1.022 217 Q CA -0.426 55.388 55.803 0.018 0.000 0.796 217 Q CB 2.989 31.805 28.738 0.131 0.000 1.271 217 Q HN 0.656 nan 8.270 nan 0.000 0.450 218 I N 1.570 122.177 120.570 0.063 0.000 2.406 218 I HA 0.545 4.715 4.170 0.000 0.000 0.290 218 I C 0.353 176.528 176.117 0.097 0.000 0.999 218 I CA -0.630 60.683 61.300 0.022 0.000 1.124 218 I CB 1.815 39.772 38.000 -0.071 0.000 1.289 218 I HN 0.658 nan 8.210 nan 0.000 0.441 219 G N 2.191 111.046 108.800 0.092 0.000 2.753 219 G HA2 0.335 4.295 3.960 0.000 0.000 0.285 219 G HA3 0.335 4.295 3.960 0.000 0.000 0.285 219 G C 0.809 175.743 174.900 0.057 0.000 1.344 219 G CA -0.020 45.194 45.100 0.191 0.000 1.050 219 G HN 0.614 nan 8.290 nan 0.000 0.532 220 S N -0.947 114.808 115.700 0.092 0.000 2.402 220 S HA -0.056 4.414 4.470 0.000 0.000 0.229 220 S C 1.107 175.700 174.600 -0.013 0.000 1.021 220 S CA 1.177 59.420 58.200 0.073 0.000 0.974 220 S CB -0.018 63.227 63.200 0.076 0.000 0.800 220 S HN 0.481 nan 8.310 nan 0.000 0.484 221 N N 1.240 119.873 118.700 -0.110 0.000 2.184 221 N HA 0.305 5.045 4.740 0.000 0.000 0.234 221 N C -1.191 174.095 175.510 -0.373 0.000 1.282 221 N CA -0.054 52.887 53.050 -0.182 0.000 0.877 221 N CB 0.599 39.006 38.487 -0.134 0.000 1.184 221 N HN 0.445 nan 8.380 nan 0.000 0.510 222 N N 0.324 118.667 118.700 -0.594 0.000 2.610 222 N HA 0.519 5.259 4.740 0.000 0.000 0.264 222 N C -1.572 173.455 175.510 -0.806 0.000 1.348 222 N CA -0.560 51.936 53.050 -0.923 0.000 0.819 222 N CB 2.548 39.906 38.487 -1.882 0.000 1.521 222 N HN -0.045 nan 8.380 nan 0.000 0.497 223 I N -0.033 120.160 120.570 -0.627 0.000 2.647 223 I HA 0.553 4.723 4.170 0.000 0.000 0.295 223 I C -1.394 174.577 176.117 -0.243 0.000 1.078 223 I CA -0.723 60.367 61.300 -0.349 0.000 1.048 223 I CB 1.689 39.518 38.000 -0.285 0.000 1.239 223 I HN 0.516 nan 8.210 nan 0.000 0.421 224 R N 5.784 126.280 120.500 -0.007 0.000 2.686 224 R HA 0.858 5.198 4.340 0.000 0.000 0.283 224 R C -1.960 174.354 176.300 0.024 0.000 0.978 224 R CA -0.567 55.557 56.100 0.040 0.000 0.897 224 R CB 2.089 32.548 30.300 0.266 0.000 1.192 224 R HN 0.690 nan 8.270 nan 0.000 0.457 225 A N 3.878 126.702 122.820 0.007 0.000 2.343 225 A HA 0.437 4.757 4.320 0.000 0.000 0.308 225 A C -1.419 176.159 177.584 -0.010 0.000 1.092 225 A CA -0.701 51.372 52.037 0.059 0.000 0.751 225 A CB 1.008 20.087 19.000 0.132 0.000 1.203 225 A HN 0.828 nan 8.150 nan 0.000 0.452 226 H N 2.093 121.199 119.070 0.060 0.000 2.581 226 H HA 0.435 4.991 4.556 0.000 0.000 0.308 226 H C -1.074 174.301 175.328 0.078 0.000 1.040 226 H CA -0.254 55.834 56.048 0.067 0.000 1.231 226 H CB 1.495 31.270 29.762 0.021 0.000 1.396 226 H HN 0.334 nan 8.280 nan 0.000 0.467 227 V N 3.441 123.477 119.914 0.202 0.000 2.349 227 V HA 0.323 4.443 4.120 0.000 0.000 0.284 227 V C 1.057 177.284 176.094 0.222 0.000 1.014 227 V CA -0.014 62.396 62.300 0.185 0.000 0.826 227 V CB 0.935 32.852 31.823 0.155 0.000 1.009 227 V HN 1.174 nan 8.190 nan 0.000 0.431 228 G N 4.569 113.458 108.800 0.148 0.000 2.634 228 G HA2 -0.286 3.674 3.960 0.000 0.000 0.318 228 G HA3 -0.286 3.674 3.960 0.000 0.000 0.318 228 G C 0.350 175.271 174.900 0.034 0.000 1.207 228 G CA 0.751 45.912 45.100 0.101 0.000 0.987 228 G HN 0.643 nan 8.290 nan 0.000 0.547 229 D N 0.956 121.298 120.400 -0.096 0.000 2.491 229 D HA 0.396 5.036 4.640 0.000 0.000 0.228 229 D C -0.224 175.790 176.300 -0.477 0.000 1.183 229 D CA 0.285 54.114 54.000 -0.285 0.000 0.827 229 D CB 0.052 40.620 40.800 -0.386 0.000 0.989 229 D HN 0.114 nan 8.370 nan 0.000 0.494 230 F N 0.506 120.469 119.950 0.021 0.000 2.508 230 F HA 0.495 5.022 4.527 0.000 0.000 0.325 230 F C 0.314 176.119 175.800 0.008 0.000 1.090 230 F CA -0.881 57.130 58.000 0.017 0.000 0.945 230 F CB 1.910 40.920 39.000 0.018 0.000 1.156 230 F HN -0.282 nan 8.300 nan 0.000 0.463 231 I N 3.676 124.349 120.570 0.173 0.000 2.468 231 I HA 0.246 4.416 4.170 0.000 0.000 0.284 231 I C -1.363 174.810 176.117 0.094 0.000 1.038 231 I CA -0.615 60.682 61.300 -0.005 0.000 1.083 231 I CB 1.656 39.579 38.000 -0.129 0.000 1.223 231 I HN 0.391 nan 8.210 nan 0.000 0.443 232 F N 5.933 125.839 119.950 -0.074 0.000 2.436 232 F HA 0.644 5.171 4.527 0.000 0.000 0.340 232 F C -0.335 175.432 175.800 -0.054 0.000 1.113 232 F CA -0.120 57.853 58.000 -0.044 0.000 1.022 232 F CB 1.518 40.490 39.000 -0.047 0.000 1.128 232 F HN 0.281 nan 8.300 nan 0.000 0.466 233 T N 4.379 118.449 114.554 -0.807 0.000 2.881 233 T HA 0.524 4.874 4.350 0.000 0.000 0.290 233 T C -1.156 172.985 174.700 -0.931 0.000 1.000 233 T CA -0.749 60.961 62.100 -0.650 0.000 0.978 233 T CB 1.515 70.269 68.868 -0.190 0.000 0.997 233 T HN 0.602 nan 8.240 nan 0.000 0.443 234 S N 1.843 117.086 115.700 -0.761 0.000 2.569 234 S HA 0.574 5.044 4.470 0.000 0.000 0.280 234 S C -0.732 173.622 174.600 -0.410 0.000 1.111 234 S CA -0.908 56.965 58.200 -0.544 0.000 0.887 234 S CB 1.084 64.035 63.200 -0.414 0.000 1.095 234 S HN 0.569 nan 8.310 nan 0.000 0.476 235 K N 1.834 122.057 120.400 -0.296 0.000 2.180 235 K HA 0.457 4.777 4.320 0.000 0.000 0.251 235 K C -0.508 175.963 176.600 -0.214 0.000 1.014 235 K CA -0.337 55.788 56.287 -0.269 0.000 0.913 235 K CB 0.397 32.786 32.500 -0.184 0.000 1.008 235 K HN 0.507 nan 8.250 nan 0.000 0.490 236 L N 0.758 121.870 121.223 -0.186 0.000 2.332 236 L HA 0.412 4.752 4.340 0.000 0.000 0.269 236 L C -0.426 176.410 176.870 -0.057 0.000 1.016 236 L CA -1.264 53.505 54.840 -0.119 0.000 0.809 236 L CB 1.687 43.677 42.059 -0.114 0.000 1.280 236 L HN 0.242 nan 8.230 nan 0.000 0.447 237 V N 0.182 120.095 119.914 -0.001 0.000 2.481 237 V HA 0.191 4.311 4.120 0.000 0.000 0.286 237 V C -0.371 175.769 176.094 0.076 0.000 1.042 237 V CA -0.474 61.856 62.300 0.050 0.000 0.928 237 V CB 1.595 33.487 31.823 0.115 0.000 0.986 237 V HN 0.651 nan 8.190 nan 0.000 0.462 238 D N 1.960 122.404 120.400 0.073 0.000 2.348 238 D HA 0.669 5.309 4.640 0.000 0.000 0.249 238 D C 0.266 176.657 176.300 0.152 0.000 1.110 238 D CA 1.389 55.436 54.000 0.078 0.000 0.967 238 D CB 1.517 42.341 40.800 0.039 0.000 1.139 238 D HN 1.029 nan 8.370 nan 0.000 0.466 239 G N 0.645 109.505 108.800 0.101 0.000 2.459 239 G HA2 0.031 3.991 3.960 0.000 0.000 0.685 239 G HA3 0.031 3.991 3.960 0.000 0.000 0.685 239 G C -1.182 173.681 174.900 -0.060 0.000 1.303 239 G CA -0.677 44.464 45.100 0.068 0.000 0.907 239 G HN 0.697 nan 8.290 nan 0.000 0.632 240 R N -0.099 120.236 120.500 -0.275 0.000 2.205 240 R HA 0.626 4.966 4.340 0.000 0.000 0.342 240 R C -0.367 175.694 176.300 -0.397 0.000 1.058 240 R CA -0.802 55.145 56.100 -0.254 0.000 0.904 240 R CB 0.826 30.985 30.300 -0.235 0.000 1.089 240 R HN 0.411 nan 8.270 nan 0.000 0.471 241 F N 5.510 125.326 119.950 -0.224 0.000 2.484 241 F HA 0.241 4.768 4.527 0.000 0.000 0.360 241 F C -1.383 174.360 175.800 -0.095 0.000 1.101 241 F CA -1.839 56.095 58.000 -0.109 0.000 1.251 241 F CB 0.644 39.659 39.000 0.025 0.000 1.132 241 F HN 0.562 nan 8.300 nan 0.000 0.570 242 P HA -0.027 nan 4.420 nan 0.000 0.270 242 P C -1.181 176.168 177.300 0.081 0.000 1.223 242 P CA -0.206 62.804 63.100 -0.150 0.000 0.785 242 P CB 0.588 32.154 31.700 -0.223 0.000 0.923 243 D N 0.817 121.234 120.400 0.029 0.000 2.380 243 D HA 0.016 4.656 4.640 0.000 0.000 0.230 243 D C 1.188 177.486 176.300 -0.003 0.000 1.154 243 D CA -0.501 53.510 54.000 0.018 0.000 0.859 243 D CB 0.150 40.907 40.800 -0.070 0.000 1.045 243 D HN 0.349 nan 8.370 nan 0.000 0.495 244 Y N 4.019 124.355 120.300 0.060 0.000 2.256 244 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 244 Y C 1.746 177.651 175.900 0.009 0.000 1.155 244 Y CA 1.095 59.216 58.100 0.033 0.000 1.203 244 Y CB -0.375 38.102 38.460 0.028 0.000 0.980 244 Y HN 0.264 nan 8.280 nan 0.000 0.530 245 R N 0.590 120.635 120.500 -0.759 0.000 2.159 245 R HA -0.079 4.261 4.340 0.000 0.000 0.237 245 R C 2.110 178.298 176.300 -0.187 0.000 1.131 245 R CA 1.573 57.366 56.100 -0.512 0.000 0.982 245 R CB -0.339 29.635 30.300 -0.543 0.000 0.868 245 R HN 0.434 nan 8.270 nan 0.000 0.453 246 R N 0.462 120.881 120.500 -0.134 0.000 2.276 246 R HA -0.018 4.322 4.340 0.000 0.000 0.203 246 R C 1.829 178.117 176.300 -0.021 0.000 1.017 246 R CA 0.923 56.984 56.100 -0.065 0.000 1.010 246 R CB 0.298 30.564 30.300 -0.058 0.000 0.900 246 R HN 0.208 nan 8.270 nan 0.000 0.469 247 V N -2.410 117.508 119.914 0.006 0.000 3.661 247 V HA 0.218 4.338 4.120 0.000 0.000 0.271 247 V C 0.752 176.877 176.094 0.051 0.000 1.315 247 V CA -0.072 62.248 62.300 0.034 0.000 1.072 247 V CB -0.159 31.694 31.823 0.051 0.000 0.830 247 V HN -0.001 nan 8.190 nan 0.000 0.443 248 L N 4.020 125.274 121.223 0.052 0.000 2.462 248 L HA 0.285 4.625 4.340 0.000 0.000 0.272 248 L C -1.720 175.179 176.870 0.048 0.000 1.166 248 L CA -1.367 53.512 54.840 0.065 0.000 0.880 248 L CB 0.212 42.313 42.059 0.069 0.000 1.142 248 L HN 0.162 nan 8.230 nan 0.000 0.473 249 P HA -0.004 nan 4.420 nan 0.000 0.265 249 P C -1.232 176.094 177.300 0.043 0.000 1.187 249 P CA -0.055 63.077 63.100 0.054 0.000 0.766 249 P CB 0.305 32.048 31.700 0.071 0.000 0.820 250 K N 1.582 122.002 120.400 0.033 0.000 2.206 250 K HA 0.319 4.639 4.320 0.000 0.000 0.264 250 K C -0.039 176.578 176.600 0.028 0.000 0.967 250 K CA -0.916 55.386 56.287 0.025 0.000 0.844 250 K CB 0.516 33.023 32.500 0.013 0.000 1.099 250 K HN 0.224 nan 8.250 nan 0.000 0.441 251 N N 1.298 120.015 118.700 0.028 0.000 2.725 251 N HA -0.102 4.638 4.740 0.000 0.000 0.251 251 N C -2.276 173.257 175.510 0.038 0.000 1.031 251 N CA 0.546 53.612 53.050 0.027 0.000 0.720 251 N CB -1.330 37.169 38.487 0.019 0.000 0.930 251 N HN 0.716 nan 8.380 nan 0.000 0.543 252 P HA 0.018 nan 4.420 nan 0.000 0.263 252 P C 0.446 177.785 177.300 0.065 0.000 1.195 252 P CA 0.359 63.500 63.100 0.069 0.000 0.762 252 P CB 0.578 32.331 31.700 0.089 0.000 0.799 253 D N 2.176 122.615 120.400 0.065 0.000 2.369 253 D HA 0.050 4.690 4.640 0.000 0.000 0.211 253 D C -0.132 176.202 176.300 0.057 0.000 1.077 253 D CA 0.085 54.115 54.000 0.049 0.000 0.842 253 D CB 0.495 41.319 40.800 0.040 0.000 0.947 253 D HN 0.368 nan 8.370 nan 0.000 0.509 254 K N 0.528 120.991 120.400 0.105 0.000 2.471 254 K HA 0.270 4.590 4.320 0.000 0.000 0.252 254 K C -1.170 175.555 176.600 0.209 0.000 0.938 254 K CA -0.696 55.679 56.287 0.147 0.000 0.796 254 K CB 2.412 35.075 32.500 0.271 0.000 1.161 254 K HN 0.071 nan 8.250 nan 0.000 0.425 255 H N 4.009 123.107 119.070 0.046 0.000 2.667 255 H HA 0.476 5.032 4.556 0.000 0.000 0.353 255 H C -1.916 173.519 175.328 0.178 0.000 1.072 255 H CA -0.679 55.422 56.048 0.088 0.000 1.214 255 H CB 1.452 31.225 29.762 0.018 0.000 1.600 255 H HN 0.602 nan 8.280 nan 0.000 0.527 256 L N 4.004 125.081 121.223 -0.243 0.000 2.401 256 L HA 0.500 4.840 4.340 0.000 0.000 0.266 256 L C -1.185 175.537 176.870 -0.247 0.000 0.991 256 L CA -0.529 54.298 54.840 -0.022 0.000 0.818 256 L CB 2.213 44.347 42.059 0.126 0.000 1.321 256 L HN 0.752 nan 8.230 nan 0.000 0.413 257 E N 3.398 123.576 120.200 -0.038 0.000 2.292 257 E HA 0.818 5.168 4.350 0.000 0.000 0.272 257 E C -1.820 174.804 176.600 0.040 0.000 0.881 257 E CA -0.625 55.774 56.400 -0.001 0.000 0.754 257 E CB 2.312 32.076 29.700 0.107 0.000 1.201 257 E HN 0.814 nan 8.360 nan 0.000 0.425 258 A N 2.170 125.007 122.820 0.029 0.000 2.601 258 A HA 0.700 5.020 4.320 0.000 0.000 0.291 258 A C -0.440 177.157 177.584 0.023 0.000 1.075 258 A CA -0.277 51.777 52.037 0.028 0.000 0.671 258 A CB 1.175 20.187 19.000 0.019 0.000 1.277 258 A HN 0.635 nan 8.150 nan 0.000 0.417 259 G N -0.600 108.210 108.800 0.017 0.000 2.340 259 G HA2 0.342 4.302 3.960 0.000 0.000 0.245 259 G HA3 0.342 4.302 3.960 0.000 0.000 0.245 259 G C 1.082 175.990 174.900 0.012 0.000 1.294 259 G CA 0.483 45.591 45.100 0.013 0.000 0.896 259 G HN 1.514 nan 8.290 nan 0.000 0.522 260 C N 1.654 120.961 119.300 0.011 0.000 2.429 260 C HA -0.098 4.362 4.460 0.000 0.000 0.277 260 C C 2.335 177.330 174.990 0.008 0.000 1.262 260 C CA 1.602 60.626 59.018 0.009 0.000 1.733 260 C CB -0.773 26.966 27.740 -0.001 0.000 2.010 260 C HN 0.900 nan 8.230 nan 0.000 0.483 261 D N -0.102 120.299 120.400 0.002 0.000 2.097 261 D HA -0.140 4.500 4.640 0.000 0.000 0.195 261 D C 2.169 178.469 176.300 0.000 0.000 0.989 261 D CA 1.452 55.451 54.000 -0.000 0.000 0.827 261 D CB -0.307 40.490 40.800 -0.004 0.000 0.966 261 D HN 0.580 nan 8.370 nan 0.000 0.456 262 L N 0.454 121.674 121.223 -0.005 0.000 2.046 262 L HA -0.163 4.177 4.340 0.000 0.000 0.208 262 L C 2.888 179.742 176.870 -0.028 0.000 1.077 262 L CA 0.565 55.394 54.840 -0.018 0.000 0.747 262 L CB -0.373 41.674 42.059 -0.021 0.000 0.896 262 L HN 0.140 nan 8.230 nan 0.000 0.432 263 L N -0.162 121.057 121.223 -0.006 0.000 2.017 263 L HA -0.265 4.075 4.340 0.000 0.000 0.208 263 L C 2.790 179.724 176.870 0.107 0.000 1.073 263 L CA 1.485 56.332 54.840 0.012 0.000 0.745 263 L CB -0.403 41.712 42.059 0.092 0.000 0.894 263 L HN 0.269 nan 8.230 nan 0.000 0.432 264 K N -0.593 119.872 120.400 0.109 0.000 2.032 264 K HA -0.241 4.079 4.320 0.000 0.000 0.209 264 K C 2.167 178.821 176.600 0.090 0.000 1.048 264 K CA 1.464 57.821 56.287 0.118 0.000 0.927 264 K CB 0.044 32.565 32.500 0.034 0.000 0.712 264 K HN 0.232 nan 8.250 nan 0.000 0.441 265 Q N -0.036 119.783 119.800 0.031 0.000 2.124 265 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 265 Q C 2.050 178.046 176.000 -0.005 0.000 0.977 265 Q CA 1.526 57.335 55.803 0.010 0.000 0.850 265 Q CB -0.380 28.354 28.738 -0.007 0.000 0.901 265 Q HN 0.442 nan 8.270 nan 0.000 0.429 266 A N -0.022 122.766 122.820 -0.053 0.000 1.898 266 A HA -0.121 4.199 4.320 0.000 0.000 0.216 266 A C 1.883 179.392 177.584 -0.126 0.000 1.181 266 A CA 1.001 52.958 52.037 -0.133 0.000 0.620 266 A CB -0.695 18.155 19.000 -0.250 0.000 0.819 266 A HN 0.246 nan 8.150 nan 0.000 0.442 267 F N 0.270 120.207 119.950 -0.022 0.000 2.186 267 F HA -0.055 4.472 4.527 0.000 0.000 0.299 267 F C 2.776 178.564 175.800 -0.020 0.000 1.090 267 F CA 0.719 58.707 58.000 -0.021 0.000 1.307 267 F CB -0.638 38.340 39.000 -0.037 0.000 1.019 267 F HN 0.259 nan 8.300 nan 0.000 0.489 268 A N 0.080 122.994 122.820 0.156 0.000 1.902 268 A HA -0.193 4.128 4.320 0.000 0.000 0.217 268 A C 2.362 179.975 177.584 0.049 0.000 1.181 268 A CA 1.637 53.720 52.037 0.078 0.000 0.623 268 A CB -0.602 18.424 19.000 0.043 0.000 0.818 268 A HN 0.304 nan 8.150 nan 0.000 0.443 269 R N -0.754 119.764 120.500 0.030 0.000 2.073 269 R HA -0.008 4.332 4.340 0.000 0.000 0.229 269 R C 2.508 178.820 176.300 0.021 0.000 1.120 269 R CA 1.077 57.185 56.100 0.013 0.000 0.967 269 R CB -0.429 29.867 30.300 -0.005 0.000 0.862 269 R HN 0.507 nan 8.270 nan 0.000 0.436 270 A N 1.396 124.233 122.820 0.029 0.000 1.902 270 A HA -0.120 4.200 4.320 0.000 0.000 0.217 270 A C 2.373 179.994 177.584 0.062 0.000 1.181 270 A CA 1.634 53.696 52.037 0.043 0.000 0.623 270 A CB -0.630 18.401 19.000 0.052 0.000 0.818 270 A HN 0.389 nan 8.150 nan 0.000 0.443 271 A N 0.094 122.961 122.820 0.079 0.000 1.986 271 A HA -0.160 4.160 4.320 0.000 0.000 0.220 271 A C 2.023 179.628 177.584 0.034 0.000 1.171 271 A CA 1.581 53.655 52.037 0.061 0.000 0.640 271 A CB -0.735 18.298 19.000 0.054 0.000 0.811 271 A HN 0.551 nan 8.150 nan 0.000 0.451 272 I N -0.852 119.734 120.570 0.027 0.000 2.335 272 I HA -0.229 3.941 4.170 0.000 0.000 0.251 272 I C 1.331 177.456 176.117 0.015 0.000 1.129 272 I CA 1.159 62.468 61.300 0.015 0.000 1.402 272 I CB -0.169 37.837 38.000 0.011 0.000 1.069 272 I HN 0.251 nan 8.210 nan 0.000 0.424 273 L N 0.314 121.550 121.223 0.022 0.000 2.872 273 L HA 0.188 4.528 4.340 0.000 0.000 0.245 273 L C 0.839 177.728 176.870 0.031 0.000 1.211 273 L CA -0.363 54.490 54.840 0.022 0.000 1.013 273 L CB -0.210 41.861 42.059 0.020 0.000 1.326 273 L HN 0.184 nan 8.230 nan 0.000 0.525 274 S N -1.515 114.205 115.700 0.034 0.000 2.672 274 S HA 0.209 4.679 4.470 0.000 0.000 0.276 274 S C 0.223 174.844 174.600 0.035 0.000 1.207 274 S CA -0.723 57.504 58.200 0.044 0.000 1.002 274 S CB 1.417 64.647 63.200 0.049 0.000 0.998 274 S HN 0.249 nan 8.310 nan 0.000 0.542 275 N N 0.998 119.731 118.700 0.055 0.000 2.411 275 N HA -0.050 4.690 4.740 0.000 0.000 0.265 275 N C 0.831 176.338 175.510 -0.004 0.000 1.266 275 N CA 0.363 53.444 53.050 0.051 0.000 0.889 275 N CB 0.337 38.910 38.487 0.144 0.000 1.069 275 N HN 0.771 nan 8.380 nan 0.000 0.476 276 E N 2.973 123.150 120.200 -0.038 0.000 2.209 276 E HA -0.204 4.146 4.350 0.000 0.000 0.196 276 E C 0.987 177.510 176.600 -0.129 0.000 0.993 276 E CA 1.341 57.700 56.400 -0.069 0.000 0.819 276 E CB 0.329 29.991 29.700 -0.064 0.000 0.745 276 E HN 0.637 nan 8.360 nan 0.000 0.477 277 K N -0.634 119.629 120.400 -0.230 0.000 2.141 277 K HA 0.043 4.363 4.320 0.000 0.000 0.202 277 K C 1.606 177.950 176.600 -0.427 0.000 1.045 277 K CA 0.582 56.619 56.287 -0.416 0.000 0.971 277 K CB 0.124 32.193 32.500 -0.718 0.000 0.795 277 K HN 0.029 nan 8.250 nan 0.000 0.459 278 F N 1.036 120.964 119.950 -0.037 0.000 2.619 278 F HA 0.171 4.698 4.527 0.000 0.000 0.293 278 F C 0.411 176.165 175.800 -0.077 0.000 1.119 278 F CA 0.005 57.973 58.000 -0.053 0.000 1.445 278 F CB 0.092 39.068 39.000 -0.041 0.000 1.119 278 F HN -0.128 nan 8.300 nan 0.000 0.573 279 R N 0.241 120.785 120.500 0.072 0.000 3.627 279 R HA -0.167 4.173 4.340 0.000 0.000 0.281 279 R C 0.478 176.798 176.300 0.033 0.000 1.140 279 R CA 0.696 56.807 56.100 0.018 0.000 0.761 279 R CB -2.665 27.603 30.300 -0.054 0.000 1.181 279 R HN 0.384 nan 8.270 nan 0.000 0.472 280 G N 0.382 109.224 108.800 0.071 0.000 2.403 280 G HA2 0.471 4.431 3.960 0.000 0.000 0.259 280 G HA3 0.471 4.431 3.960 0.000 0.000 0.259 280 G C 0.354 175.297 174.900 0.072 0.000 1.244 280 G CA 0.115 45.247 45.100 0.054 0.000 0.849 280 G HN 0.241 nan 8.290 nan 0.000 0.532 281 V N 0.127 120.100 119.914 0.098 0.000 3.040 281 V HA 0.805 4.925 4.120 0.000 0.000 0.312 281 V C -0.465 175.705 176.094 0.127 0.000 1.115 281 V CA -1.635 60.748 62.300 0.138 0.000 0.998 281 V CB 2.095 34.053 31.823 0.226 0.000 1.042 281 V HN 0.775 nan 8.190 nan 0.000 0.433 282 R N 2.061 122.627 120.500 0.110 0.000 2.514 282 R HA 0.779 5.119 4.340 0.000 0.000 0.301 282 R C -1.733 174.574 176.300 0.012 0.000 0.962 282 R CA -0.745 55.354 56.100 -0.002 0.000 0.882 282 R CB 1.952 32.209 30.300 -0.071 0.000 1.143 282 R HN 0.603 nan 8.270 nan 0.000 0.452 283 L N 3.370 124.542 121.223 -0.085 0.000 2.313 283 L HA 0.395 4.735 4.340 0.000 0.000 0.283 283 L C -1.120 175.600 176.870 -0.251 0.000 1.013 283 L CA -0.394 54.435 54.840 -0.019 0.000 0.816 283 L CB 0.966 43.109 42.059 0.141 0.000 1.236 283 L HN 0.483 nan 8.230 nan 0.000 0.419 284 Y N 2.801 123.089 120.300 -0.020 0.000 2.345 284 Y HA 0.577 5.127 4.550 0.000 0.000 0.331 284 Y C 0.022 175.849 175.900 -0.123 0.000 0.959 284 Y CA -1.202 56.867 58.100 -0.052 0.000 1.204 284 Y CB 1.689 40.126 38.460 -0.038 0.000 1.135 284 Y HN 0.339 nan 8.280 nan 0.000 0.477 285 V N 1.044 120.896 119.914 -0.103 0.000 2.472 285 V HA 0.950 5.070 4.120 0.000 0.000 0.290 285 V C -0.203 175.733 176.094 -0.264 0.000 1.037 285 V CA -0.594 61.469 62.300 -0.396 0.000 0.908 285 V CB 1.102 32.367 31.823 -0.931 0.000 0.985 285 V HN 0.742 nan 8.190 nan 0.000 0.454 286 S N 1.428 117.038 115.700 -0.150 0.000 2.656 286 S HA 0.560 5.030 4.470 0.000 0.000 0.273 286 S C -0.434 174.328 174.600 0.269 0.000 1.168 286 S CA -0.710 57.565 58.200 0.125 0.000 0.817 286 S CB 1.285 64.534 63.200 0.082 0.000 1.146 286 S HN 1.230 nan 8.310 nan 0.000 0.475 287 E N 2.064 122.409 120.200 0.242 0.000 3.306 287 E HA -0.088 4.262 4.350 0.000 0.000 0.230 287 E C -0.011 176.687 176.600 0.163 0.000 0.992 287 E CA 0.940 57.454 56.400 0.191 0.000 0.938 287 E CB -1.219 28.544 29.700 0.106 0.000 0.904 287 E HN 0.540 nan 8.360 nan 0.000 0.568 288 N N 2.891 121.714 118.700 0.205 0.000 2.701 288 N HA -0.288 4.452 4.740 0.000 0.000 0.250 288 N C -0.795 174.777 175.510 0.103 0.000 1.046 288 N CA 1.472 54.614 53.050 0.153 0.000 0.733 288 N CB -0.841 37.703 38.487 0.095 0.000 0.973 288 N HN 0.777 nan 8.380 nan 0.000 0.541 289 Q N -0.132 119.724 119.800 0.093 0.000 2.377 289 Q HA 0.590 4.930 4.340 0.000 0.000 0.279 289 Q C -1.880 174.107 176.000 -0.021 0.000 1.049 289 Q CA -0.853 54.967 55.803 0.029 0.000 0.825 289 Q CB 1.700 30.451 28.738 0.022 0.000 1.401 289 Q HN 0.173 nan 8.270 nan 0.000 0.404 290 L N 2.799 124.000 121.223 -0.035 0.000 2.409 290 L HA 0.609 4.949 4.340 0.000 0.000 0.272 290 L C -1.774 175.070 176.870 -0.043 0.000 0.980 290 L CA -0.135 54.670 54.840 -0.059 0.000 0.826 290 L CB 1.850 43.862 42.059 -0.078 0.000 1.268 290 L HN 0.632 nan 8.230 nan 0.000 0.407 291 K N 5.609 126.015 120.400 0.010 0.000 2.376 291 K HA 0.666 4.986 4.320 0.000 0.000 0.257 291 K C -1.582 175.072 176.600 0.089 0.000 0.939 291 K CA -0.505 55.798 56.287 0.027 0.000 0.809 291 K CB 1.181 33.697 32.500 0.026 0.000 1.121 291 K HN 0.727 nan 8.250 nan 0.000 0.425 292 I N 3.756 124.323 120.570 -0.005 0.000 2.378 292 I HA 0.271 4.441 4.170 0.000 0.000 0.291 292 I C -0.093 176.057 176.117 0.056 0.000 0.992 292 I CA -0.612 60.687 61.300 -0.001 0.000 1.154 292 I CB 2.049 39.905 38.000 -0.239 0.000 1.315 292 I HN 0.711 nan 8.210 nan 0.000 0.448 293 T N 2.690 117.329 114.554 0.141 0.000 2.916 293 T HA 0.930 5.280 4.350 0.000 0.000 0.292 293 T C -0.757 174.012 174.700 0.115 0.000 1.055 293 T CA -0.848 61.326 62.100 0.123 0.000 1.009 293 T CB 2.293 71.268 68.868 0.177 0.000 1.118 293 T HN 0.750 nan 8.240 nan 0.000 0.497 294 A N 2.345 125.215 122.820 0.083 0.000 2.547 294 A HA 0.803 5.123 4.320 0.000 0.000 0.297 294 A C -1.082 176.535 177.584 0.057 0.000 1.056 294 A CA -0.999 51.084 52.037 0.076 0.000 0.688 294 A CB 1.452 20.496 19.000 0.074 0.000 1.282 294 A HN 1.235 nan 8.150 nan 0.000 0.400 295 N N 0.749 119.481 118.700 0.054 0.000 2.329 295 N HA 0.548 5.288 4.740 0.000 0.000 0.282 295 N C -1.400 174.137 175.510 0.044 0.000 1.198 295 N CA -0.489 52.586 53.050 0.043 0.000 0.790 295 N CB 1.788 40.299 38.487 0.040 0.000 1.579 295 N HN 0.731 nan 8.380 nan 0.000 0.475 296 N N -0.474 118.248 118.700 0.037 0.000 2.653 296 N HA 0.579 5.319 4.740 0.000 0.000 0.294 296 N C -2.477 173.055 175.510 0.036 0.000 1.305 296 N CA -1.665 51.409 53.050 0.040 0.000 0.827 296 N CB 0.305 38.809 38.487 0.028 0.000 1.415 296 N HN 0.160 nan 8.380 nan 0.000 0.546 297 P HA -0.051 nan 4.420 nan 0.000 0.219 297 P C -0.013 177.301 177.300 0.022 0.000 1.146 297 P CA 1.291 64.411 63.100 0.034 0.000 0.808 297 P CB 0.142 31.863 31.700 0.035 0.000 0.779 298 E N -0.543 119.668 120.200 0.018 0.000 2.512 298 E HA -0.034 4.316 4.350 0.000 0.000 0.195 298 E C 0.497 177.104 176.600 0.012 0.000 1.083 298 E CA 0.210 56.618 56.400 0.012 0.000 0.873 298 E CB -0.558 29.147 29.700 0.009 0.000 0.897 298 E HN 0.084 nan 8.360 nan 0.000 0.514 299 Q N -0.854 118.955 119.800 0.016 0.000 2.489 299 Q HA -0.211 4.129 4.340 0.000 0.000 0.259 299 Q C -0.790 175.218 176.000 0.013 0.000 0.934 299 Q CA 0.909 56.721 55.803 0.014 0.000 1.131 299 Q CB -2.202 26.543 28.738 0.010 0.000 1.472 299 Q HN 0.535 nan 8.270 nan 0.000 0.560 300 E N 0.633 120.841 120.200 0.014 0.000 2.349 300 E HA 0.412 4.762 4.350 0.000 0.000 0.265 300 E C -0.056 176.554 176.600 0.016 0.000 1.064 300 E CA -0.056 56.351 56.400 0.012 0.000 0.886 300 E CB 0.784 30.491 29.700 0.010 0.000 1.036 300 E HN 0.115 nan 8.360 nan 0.000 0.413 301 E N 0.057 120.265 120.200 0.013 0.000 2.340 301 E HA 0.626 4.976 4.350 0.000 0.000 0.273 301 E C -1.498 175.109 176.600 0.012 0.000 0.891 301 E CA -0.937 55.473 56.400 0.016 0.000 0.757 301 E CB 2.143 31.850 29.700 0.012 0.000 1.231 301 E HN 0.476 nan 8.360 nan 0.000 0.439 302 A N 1.993 124.824 122.820 0.017 0.000 2.401 302 A HA 0.668 4.988 4.320 0.000 0.000 0.310 302 A C -1.119 176.471 177.584 0.008 0.000 1.075 302 A CA -0.527 51.516 52.037 0.010 0.000 0.746 302 A CB 1.739 20.748 19.000 0.015 0.000 1.277 302 A HN 0.615 nan 8.150 nan 0.000 0.425 303 E N 1.277 121.473 120.200 -0.008 0.000 2.291 303 E HA 0.403 4.753 4.350 0.000 0.000 0.276 303 E C -1.567 175.012 176.600 -0.036 0.000 0.896 303 E CA -0.401 55.989 56.400 -0.017 0.000 0.774 303 E CB 1.410 31.094 29.700 -0.026 0.000 1.227 303 E HN 0.619 nan 8.360 nan 0.000 0.413 304 E N 4.362 124.530 120.200 -0.054 0.000 2.234 304 E HA 0.437 4.787 4.350 0.000 0.000 0.266 304 E C -0.581 175.970 176.600 -0.083 0.000 0.877 304 E CA -0.650 55.702 56.400 -0.080 0.000 0.758 304 E CB 2.101 31.724 29.700 -0.128 0.000 1.170 304 E HN 0.505 nan 8.360 nan 0.000 0.415 305 I N 3.691 124.220 120.570 -0.069 0.000 2.433 305 I HA 0.348 4.518 4.170 0.000 0.000 0.292 305 I C -0.688 175.393 176.117 -0.061 0.000 1.001 305 I CA -0.836 60.428 61.300 -0.060 0.000 1.119 305 I CB 1.122 39.095 38.000 -0.045 0.000 1.289 305 I HN 0.138 nan 8.210 nan 0.000 0.438 306 L N 4.512 125.698 121.223 -0.062 0.000 2.370 306 L HA 0.503 4.843 4.340 0.000 0.000 0.266 306 L C -0.702 176.152 176.870 -0.026 0.000 1.002 306 L CA -0.727 54.082 54.840 -0.052 0.000 0.818 306 L CB 1.901 43.915 42.059 -0.075 0.000 1.325 306 L HN 0.446 nan 8.230 nan 0.000 0.418 307 D N 1.736 122.128 120.400 -0.012 0.000 2.308 307 D HA 0.516 5.156 4.640 0.000 0.000 0.251 307 D C 0.056 176.366 176.300 0.017 0.000 1.127 307 D CA 0.199 54.204 54.000 0.008 0.000 0.876 307 D CB 2.021 42.826 40.800 0.010 0.000 1.176 307 D HN 0.370 nan 8.370 nan 0.000 0.446 308 V N -0.635 119.303 119.914 0.040 0.000 3.202 308 V HA 0.639 4.759 4.120 0.000 0.000 0.306 308 V C -0.262 175.890 176.094 0.098 0.000 1.283 308 V CA -0.880 61.455 62.300 0.059 0.000 1.065 308 V CB 1.964 33.820 31.823 0.056 0.000 1.079 308 V HN 0.348 nan 8.190 nan 0.000 0.448 309 T N 2.571 117.196 114.554 0.119 0.000 2.753 309 T HA 0.598 4.948 4.350 0.000 0.000 0.297 309 T C -1.317 173.517 174.700 0.224 0.000 0.981 309 T CA 0.191 62.376 62.100 0.142 0.000 0.956 309 T CB -0.035 68.910 68.868 0.130 0.000 0.936 309 T HN 0.817 nan 8.240 nan 0.000 0.463 310 Y N 2.203 122.550 120.300 0.078 0.000 2.406 310 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 310 Y C -0.791 175.162 175.900 0.087 0.000 0.975 310 Y CA -0.951 57.201 58.100 0.087 0.000 1.056 310 Y CB 1.673 40.170 38.460 0.062 0.000 1.210 310 Y HN 0.522 nan 8.280 nan 0.000 0.448 311 S N 3.560 118.792 115.700 -0.780 0.000 2.532 311 S HA 0.925 5.395 4.470 0.000 0.000 0.299 311 S C -0.421 173.660 174.600 -0.865 0.000 1.105 311 S CA -0.190 57.647 58.200 -0.606 0.000 1.018 311 S CB 1.523 64.579 63.200 -0.240 0.000 1.021 311 S HN 1.345 nan 8.310 nan 0.000 0.483 312 G N 1.073 109.558 108.800 -0.526 0.000 2.353 312 G HA2 0.461 4.421 3.960 0.000 0.000 0.424 312 G HA3 0.461 4.421 3.960 0.000 0.000 0.424 312 G C -0.763 174.134 174.900 -0.004 0.000 1.320 312 G CA -0.455 44.500 45.100 -0.241 0.000 0.995 312 G HN 1.060 nan 8.290 nan 0.000 0.580 313 A N -0.362 122.523 122.820 0.108 0.000 2.386 313 A HA 0.618 4.938 4.320 0.000 0.000 0.248 313 A C 0.640 178.379 177.584 0.258 0.000 1.082 313 A CA 0.339 52.466 52.037 0.149 0.000 0.789 313 A CB 0.062 19.123 19.000 0.101 0.000 1.025 313 A HN 0.736 nan 8.150 nan 0.000 0.490 314 E N 0.159 120.478 120.200 0.199 0.000 2.398 314 E HA 0.384 4.734 4.350 0.000 0.000 0.263 314 E C -0.236 176.436 176.600 0.120 0.000 1.046 314 E CA 0.291 56.794 56.400 0.173 0.000 0.908 314 E CB 0.776 30.552 29.700 0.127 0.000 0.963 314 E HN 0.649 nan 8.360 nan 0.000 0.431 315 M N 1.397 121.042 119.600 0.074 0.000 2.643 315 M HA 0.216 4.696 4.480 0.000 0.000 0.276 315 M C -2.008 174.273 176.300 -0.031 0.000 1.200 315 M CA -0.620 54.702 55.300 0.037 0.000 0.863 315 M CB 2.438 35.066 32.600 0.048 0.000 1.711 315 M HN 0.409 nan 8.290 nan 0.000 0.492 316 E N 3.482 123.625 120.200 -0.094 0.000 2.199 316 E HA 0.651 5.001 4.350 0.000 0.000 0.269 316 E C -2.096 174.365 176.600 -0.232 0.000 0.899 316 E CA -0.494 55.719 56.400 -0.311 0.000 0.772 316 E CB 2.013 31.485 29.700 -0.380 0.000 1.155 316 E HN 0.804 nan 8.360 nan 0.000 0.408 317 I N 2.326 122.747 120.570 -0.248 0.000 2.692 317 I HA 0.551 4.721 4.170 0.000 0.000 0.293 317 I C -0.609 175.386 176.117 -0.204 0.000 1.200 317 I CA -0.580 60.602 61.300 -0.196 0.000 1.036 317 I CB 1.900 39.845 38.000 -0.090 0.000 1.258 317 I HN 0.582 nan 8.210 nan 0.000 0.421 318 G N 5.567 114.180 108.800 -0.312 0.000 2.410 318 G HA2 0.713 4.673 3.960 0.000 0.000 0.330 318 G HA3 0.713 4.673 3.960 0.000 0.000 0.330 318 G C -1.596 173.027 174.900 -0.461 0.000 1.142 318 G CA -0.301 44.654 45.100 -0.240 0.000 0.902 318 G HN 0.455 nan 8.290 nan 0.000 0.491 319 F N -0.505 119.429 119.950 -0.026 0.000 2.645 319 F HA 0.333 4.860 4.527 0.000 0.000 0.310 319 F C -0.032 175.737 175.800 -0.052 0.000 1.102 319 F CA -1.180 56.805 58.000 -0.025 0.000 0.952 319 F CB 2.274 41.248 39.000 -0.043 0.000 1.326 319 F HN 0.376 nan 8.300 nan 0.000 0.456 320 N N 1.625 120.415 118.700 0.151 0.000 2.401 320 N HA 0.038 4.778 4.740 0.000 0.000 0.255 320 N C 0.711 176.179 175.510 -0.069 0.000 1.110 320 N CA 0.286 53.279 53.050 -0.095 0.000 0.949 320 N CB 1.602 39.781 38.487 -0.514 0.000 1.110 320 N HN 0.646 nan 8.380 nan 0.000 0.490 321 V N 3.802 123.683 119.914 -0.055 0.000 2.568 321 V HA -0.205 3.915 4.120 0.000 0.000 0.253 321 V C 1.864 177.887 176.094 -0.120 0.000 1.072 321 V CA 2.016 64.263 62.300 -0.087 0.000 1.084 321 V CB -0.331 31.501 31.823 0.015 0.000 0.676 321 V HN 0.727 nan 8.190 nan 0.000 0.469 322 S N -0.819 114.809 115.700 -0.121 0.000 2.383 322 S HA -0.145 4.325 4.470 0.000 0.000 0.227 322 S C 1.742 176.375 174.600 0.055 0.000 1.026 322 S CA 1.540 59.700 58.200 -0.067 0.000 0.981 322 S CB -0.381 62.769 63.200 -0.083 0.000 0.818 322 S HN 0.736 nan 8.310 nan 0.000 0.472 323 Y N 1.341 121.642 120.300 0.001 0.000 2.242 323 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 323 Y C 2.486 178.330 175.900 -0.094 0.000 1.137 323 Y CA -0.447 57.669 58.100 0.027 0.000 1.181 323 Y CB -1.282 37.236 38.460 0.096 0.000 0.989 323 Y HN 0.060 nan 8.280 nan 0.000 0.527 324 V N -0.089 119.781 119.914 -0.074 0.000 2.307 324 V HA -0.267 3.853 4.120 0.000 0.000 0.245 324 V C 2.431 178.335 176.094 -0.316 0.000 1.045 324 V CA 1.465 63.552 62.300 -0.355 0.000 1.024 324 V CB -0.878 30.471 31.823 -0.791 0.000 0.651 324 V HN 0.308 nan 8.190 nan 0.000 0.449 325 L N -0.186 120.887 121.223 -0.250 0.000 2.083 325 L HA -0.200 4.140 4.340 0.000 0.000 0.209 325 L C 2.393 179.128 176.870 -0.225 0.000 1.083 325 L CA 1.488 56.215 54.840 -0.187 0.000 0.752 325 L CB -0.760 41.233 42.059 -0.109 0.000 0.899 325 L HN 0.346 nan 8.230 nan 0.000 0.433 326 D N -0.276 119.996 120.400 -0.214 0.000 2.104 326 D HA -0.168 4.472 4.640 0.000 0.000 0.194 326 D C 2.304 178.167 176.300 -0.729 0.000 0.994 326 D CA 1.249 54.989 54.000 -0.434 0.000 0.830 326 D CB -0.240 40.427 40.800 -0.222 0.000 0.959 326 D HN 0.094 nan 8.370 nan 0.000 0.452 327 V N 1.081 120.720 119.914 -0.459 0.000 2.261 327 V HA -0.215 3.905 4.120 0.000 0.000 0.246 327 V C 2.692 178.496 176.094 -0.485 0.000 1.047 327 V CA 1.159 63.131 62.300 -0.546 0.000 1.015 327 V CB -0.523 31.085 31.823 -0.358 0.000 0.642 327 V HN 0.213 nan 8.190 nan 0.000 0.446 328 L N 0.029 121.059 121.223 -0.322 0.000 2.079 328 L HA -0.235 4.105 4.340 0.000 0.000 0.210 328 L C 2.213 178.958 176.870 -0.209 0.000 1.081 328 L CA 2.114 56.825 54.840 -0.214 0.000 0.752 328 L CB -0.850 41.131 42.059 -0.130 0.000 0.896 328 L HN 0.459 nan 8.230 nan 0.000 0.433 329 N N -0.326 118.219 118.700 -0.258 0.000 2.331 329 N HA -0.091 4.649 4.740 0.000 0.000 0.180 329 N C 1.846 177.206 175.510 -0.249 0.000 1.019 329 N CA 0.859 53.774 53.050 -0.225 0.000 0.881 329 N CB -0.055 38.294 38.487 -0.231 0.000 0.972 329 N HN 0.300 nan 8.380 nan 0.000 0.435 330 A N 0.567 123.159 122.820 -0.380 0.000 2.016 330 A HA 0.094 4.414 4.320 0.000 0.000 0.217 330 A C 0.803 178.304 177.584 -0.138 0.000 1.162 330 A CA 0.461 52.327 52.037 -0.284 0.000 0.662 330 A CB -0.078 18.684 19.000 -0.397 0.000 0.812 330 A HN 0.139 nan 8.150 nan 0.000 0.450 331 L N 1.148 122.265 121.223 -0.177 0.000 2.328 331 L HA 0.189 4.529 4.340 0.000 0.000 0.280 331 L C -0.364 176.474 176.870 -0.053 0.000 1.111 331 L CA -0.211 54.586 54.840 -0.071 0.000 0.909 331 L CB 0.620 42.632 42.059 -0.078 0.000 1.277 331 L HN 0.157 nan 8.230 nan 0.000 0.433 332 K N 3.342 123.726 120.400 -0.027 0.000 2.333 332 K HA 0.260 4.580 4.320 0.000 0.000 0.241 332 K C -0.287 176.310 176.600 -0.005 0.000 1.193 332 K CA -0.339 55.935 56.287 -0.022 0.000 1.142 332 K CB 0.031 32.520 32.500 -0.017 0.000 1.731 332 K HN 0.639 nan 8.250 nan 0.000 0.344 333 C N -2.277 117.020 119.300 -0.004 0.000 3.161 333 C HA 0.428 4.888 4.460 0.000 0.000 0.330 333 C C 1.658 176.652 174.990 0.006 0.000 1.396 333 C CA -0.878 58.144 59.018 0.007 0.000 1.536 333 C CB 1.697 29.448 27.740 0.018 0.000 1.978 333 C HN 0.575 nan 8.230 nan 0.000 0.454 334 E N 1.500 121.707 120.200 0.012 0.000 2.021 334 E HA 0.082 4.432 4.350 0.000 0.000 0.189 334 E C 0.208 176.817 176.600 0.015 0.000 0.980 334 E CA 1.412 57.820 56.400 0.012 0.000 0.803 334 E CB -0.054 29.655 29.700 0.015 0.000 0.766 334 E HN 0.816 nan 8.360 nan 0.000 0.449 335 N N -1.047 117.666 118.700 0.022 0.000 2.292 335 N HA 0.447 5.187 4.740 0.000 0.000 0.303 335 N C -1.803 173.724 175.510 0.028 0.000 1.140 335 N CA -0.692 52.374 53.050 0.026 0.000 0.788 335 N CB 3.049 41.557 38.487 0.035 0.000 1.361 335 N HN -0.007 nan 8.380 nan 0.000 0.489 336 V N 0.858 120.786 119.914 0.024 0.000 2.769 336 V HA 0.558 4.678 4.120 0.000 0.000 0.312 336 V C -0.992 175.106 176.094 0.006 0.000 1.061 336 V CA -0.642 61.670 62.300 0.020 0.000 0.931 336 V CB 1.702 33.530 31.823 0.008 0.000 1.010 336 V HN 0.661 nan 8.190 nan 0.000 0.433 337 R N 5.857 126.358 120.500 0.002 0.000 2.637 337 R HA 0.723 5.063 4.340 0.000 0.000 0.291 337 R C -1.377 174.883 176.300 -0.067 0.000 0.963 337 R CA -0.728 55.336 56.100 -0.061 0.000 0.901 337 R CB 1.825 32.137 30.300 0.020 0.000 1.160 337 R HN 0.837 nan 8.270 nan 0.000 0.457 338 M N 4.539 124.051 119.600 -0.146 0.000 2.326 338 M HA 0.389 4.869 4.480 0.000 0.000 0.306 338 M C -1.302 174.968 176.300 -0.050 0.000 1.054 338 M CA -0.920 54.344 55.300 -0.060 0.000 0.922 338 M CB 2.502 35.082 32.600 -0.034 0.000 1.632 338 M HN 0.408 nan 8.290 nan 0.000 0.436 339 M N 4.233 123.858 119.600 0.041 0.000 2.181 339 M HA 0.632 5.112 4.480 0.000 0.000 0.323 339 M C -1.295 175.073 176.300 0.114 0.000 1.004 339 M CA -0.134 55.223 55.300 0.096 0.000 0.941 339 M CB 1.585 34.255 32.600 0.116 0.000 1.579 339 M HN 0.452 nan 8.290 nan 0.000 0.427 340 L N 0.697 122.002 121.223 0.136 0.000 2.257 340 L HA 0.905 5.245 4.340 0.000 0.000 0.257 340 L C 0.792 177.734 176.870 0.119 0.000 1.033 340 L CA -0.492 54.431 54.840 0.138 0.000 0.835 340 L CB 1.781 43.938 42.059 0.164 0.000 1.398 340 L HN 0.867 nan 8.230 nan 0.000 0.429 341 T N -3.569 111.045 114.554 0.099 0.000 3.349 341 T HA 0.382 4.732 4.350 0.000 0.000 0.169 341 T C -0.267 174.472 174.700 0.066 0.000 0.938 341 T CA 0.312 62.458 62.100 0.076 0.000 1.017 341 T CB -0.156 68.746 68.868 0.056 0.000 1.476 341 T HN 0.614 nan 8.240 nan 0.000 0.327 342 D N 0.588 121.014 120.400 0.044 0.000 2.506 342 D HA 0.580 5.220 4.640 0.000 0.000 0.254 342 D C 0.832 177.132 176.300 -0.000 0.000 1.089 342 D CA -0.689 53.325 54.000 0.023 0.000 1.050 342 D CB 0.907 41.713 40.800 0.010 0.000 1.221 342 D HN 0.140 nan 8.370 nan 0.000 0.589 343 S N -1.303 114.381 115.700 -0.027 0.000 2.469 343 S HA -0.059 4.411 4.470 0.000 0.000 0.238 343 S C 1.460 175.990 174.600 -0.117 0.000 0.998 343 S CA 0.845 59.000 58.200 -0.076 0.000 0.957 343 S CB -0.420 62.733 63.200 -0.079 0.000 0.764 343 S HN 0.548 nan 8.310 nan 0.000 0.514 344 V N -2.391 117.474 119.914 -0.082 0.000 3.252 344 V HA 0.460 4.580 4.120 0.000 0.000 0.320 344 V C 0.045 176.103 176.094 -0.061 0.000 1.459 344 V CA -0.502 61.741 62.300 -0.095 0.000 1.095 344 V CB 0.273 32.051 31.823 -0.075 0.000 0.997 344 V HN 0.112 nan 8.190 nan 0.000 0.469 345 S N 0.727 116.408 115.700 -0.032 0.000 2.681 345 S HA 0.616 5.086 4.470 0.000 0.000 0.299 345 S C 0.361 174.986 174.600 0.041 0.000 1.113 345 S CA -0.330 57.873 58.200 0.006 0.000 1.013 345 S CB 1.666 64.878 63.200 0.020 0.000 1.076 345 S HN 0.518 nan 8.310 nan 0.000 0.534 346 S N 1.124 116.861 115.700 0.062 0.000 2.561 346 S HA 0.163 4.633 4.470 0.000 0.000 0.294 346 S C -0.296 174.391 174.600 0.145 0.000 1.294 346 S CA -0.329 57.934 58.200 0.106 0.000 1.055 346 S CB 0.086 63.338 63.200 0.086 0.000 0.819 346 S HN 0.458 nan 8.310 nan 0.000 0.503 347 V N 3.438 123.476 119.914 0.206 0.000 2.540 347 V HA 0.382 4.502 4.120 0.000 0.000 0.302 347 V C -0.011 176.165 176.094 0.135 0.000 1.035 347 V CA -0.682 61.738 62.300 0.200 0.000 0.873 347 V CB 1.708 33.724 31.823 0.321 0.000 0.992 347 V HN 0.854 nan 8.190 nan 0.000 0.428 348 Q N 4.181 124.045 119.800 0.107 0.000 2.271 348 Q HA 0.716 5.056 4.340 0.000 0.000 0.258 348 Q C -1.407 174.642 176.000 0.082 0.000 0.936 348 Q CA -0.450 55.412 55.803 0.098 0.000 0.909 348 Q CB 1.548 30.341 28.738 0.092 0.000 1.253 348 Q HN 0.729 nan 8.270 nan 0.000 0.440 349 I N 3.586 124.222 120.570 0.110 0.000 2.545 349 I HA 0.438 4.608 4.170 0.000 0.000 0.292 349 I C -0.714 175.515 176.117 0.188 0.000 1.040 349 I CA -0.594 60.766 61.300 0.099 0.000 1.068 349 I CB 2.039 40.066 38.000 0.045 0.000 1.251 349 I HN 0.738 nan 8.210 nan 0.000 0.424 350 E N 3.113 123.395 120.200 0.135 0.000 2.437 350 E HA 0.276 4.626 4.350 0.000 0.000 0.280 350 E C -1.732 174.932 176.600 0.106 0.000 1.044 350 E CA -0.991 55.507 56.400 0.163 0.000 0.826 350 E CB 1.503 31.271 29.700 0.114 0.000 1.358 350 E HN 0.359 nan 8.360 nan 0.000 0.459 351 D N 0.279 120.744 120.400 0.108 0.000 2.417 351 D HA 0.103 4.743 4.640 0.000 0.000 0.250 351 D C 0.747 177.086 176.300 0.065 0.000 1.166 351 D CA 0.584 54.628 54.000 0.073 0.000 0.881 351 D CB 1.561 42.403 40.800 0.071 0.000 1.164 351 D HN 0.587 nan 8.370 nan 0.000 0.467 352 A N 3.709 126.563 122.820 0.058 0.000 2.070 352 A HA 0.015 4.335 4.320 0.000 0.000 0.220 352 A C 1.677 179.297 177.584 0.059 0.000 1.159 352 A CA 1.565 53.642 52.037 0.067 0.000 0.656 352 A CB -0.090 18.951 19.000 0.068 0.000 0.800 352 A HN 0.591 nan 8.150 nan 0.000 0.453 353 A N -1.426 121.423 122.820 0.047 0.000 2.500 353 A HA 0.563 4.883 4.320 0.000 0.000 0.267 353 A C 0.557 178.161 177.584 0.034 0.000 1.290 353 A CA 0.648 52.708 52.037 0.038 0.000 0.928 353 A CB -0.180 18.839 19.000 0.031 0.000 1.066 353 A HN 0.649 nan 8.150 nan 0.000 0.516 354 S N -1.015 114.708 115.700 0.039 0.000 2.570 354 S HA 0.311 4.781 4.470 0.000 0.000 0.286 354 S C -0.515 174.103 174.600 0.030 0.000 1.143 354 S CA -0.422 57.797 58.200 0.031 0.000 0.921 354 S CB 1.023 64.240 63.200 0.028 0.000 1.108 354 S HN 0.339 nan 8.310 nan 0.000 0.456 355 Q N 1.960 121.771 119.800 0.017 0.000 2.247 355 Q HA 0.107 4.447 4.340 0.000 0.000 0.204 355 Q C 1.617 177.605 176.000 -0.021 0.000 0.872 355 Q CA 0.387 56.194 55.803 0.008 0.000 0.951 355 Q CB 0.392 29.138 28.738 0.013 0.000 1.099 355 Q HN 0.838 nan 8.270 nan 0.000 0.501 356 S N -0.090 115.597 115.700 -0.023 0.000 2.419 356 S HA 0.023 4.493 4.470 0.000 0.000 0.233 356 S C 0.940 175.482 174.600 -0.097 0.000 1.016 356 S CA 0.469 58.638 58.200 -0.051 0.000 0.974 356 S CB 0.118 63.297 63.200 -0.034 0.000 0.786 356 S HN 0.275 nan 8.310 nan 0.000 0.492 357 A N 0.335 123.100 122.820 -0.092 0.000 2.401 357 A HA 0.899 5.219 4.320 0.000 0.000 0.310 357 A C -0.486 176.954 177.584 -0.241 0.000 1.075 357 A CA -0.383 51.533 52.037 -0.202 0.000 0.746 357 A CB 1.717 20.647 19.000 -0.116 0.000 1.277 357 A HN 1.033 nan 8.150 nan 0.000 0.425 358 A N 0.760 123.297 122.820 -0.471 0.000 2.515 358 A HA 0.795 5.115 4.320 0.000 0.000 0.298 358 A C -1.759 175.458 177.584 -0.611 0.000 1.059 358 A CA -0.398 51.438 52.037 -0.335 0.000 0.698 358 A CB 0.973 19.883 19.000 -0.149 0.000 1.289 358 A HN 0.867 nan 8.150 nan 0.000 0.404 359 Y N 0.189 120.500 120.300 0.017 0.000 2.425 359 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 359 Y C -0.156 175.763 175.900 0.031 0.000 0.969 359 Y CA -0.859 57.256 58.100 0.025 0.000 1.052 359 Y CB 2.497 40.995 38.460 0.064 0.000 1.215 359 Y HN 0.435 nan 8.280 nan 0.000 0.451 360 V N 3.910 123.919 119.914 0.159 0.000 2.540 360 V HA 0.623 4.743 4.120 0.000 0.000 0.302 360 V C -0.922 175.250 176.094 0.130 0.000 1.035 360 V CA -0.853 61.523 62.300 0.127 0.000 0.873 360 V CB 1.875 33.757 31.823 0.098 0.000 0.992 360 V HN 0.539 nan 8.190 nan 0.000 0.428 361 V N 5.247 125.258 119.914 0.161 0.000 2.531 361 V HA 0.486 4.606 4.120 0.000 0.000 0.301 361 V C -0.168 176.124 176.094 0.331 0.000 1.034 361 V CA -0.659 61.770 62.300 0.216 0.000 0.865 361 V CB 1.967 33.906 31.823 0.193 0.000 0.995 361 V HN 0.725 nan 8.190 nan 0.000 0.424 362 M N 7.441 127.180 119.600 0.233 0.000 2.185 362 M HA 0.404 4.884 4.480 0.000 0.000 0.357 362 M C -2.125 174.223 176.300 0.080 0.000 1.260 362 M CA -2.437 52.946 55.300 0.140 0.000 1.124 362 M CB 1.119 33.759 32.600 0.067 0.000 1.600 362 M HN 0.382 nan 8.290 nan 0.000 0.467 363 P HA 0.289 nan 4.420 nan 0.000 0.277 363 P C -0.928 176.166 177.300 -0.343 0.000 1.276 363 P CA -0.295 62.406 63.100 -0.665 0.000 0.788 363 P CB 0.881 32.075 31.700 -0.844 0.000 1.114 364 M N -0.206 119.172 119.600 -0.369 0.000 2.508 364 M HA 0.365 4.845 4.480 0.000 0.000 0.327 364 M C 0.584 176.753 176.300 -0.219 0.000 1.160 364 M CA -0.610 54.557 55.300 -0.222 0.000 0.980 364 M CB 1.955 34.460 32.600 -0.160 0.000 1.693 364 M HN 0.118 nan 8.290 nan 0.000 0.452 365 R N 3.935 124.331 120.500 -0.172 0.000 2.248 365 R HA 0.621 4.962 4.340 0.000 0.000 0.337 365 R C -0.802 175.417 176.300 -0.134 0.000 1.085 365 R CA -0.059 55.952 56.100 -0.147 0.000 0.934 365 R CB -0.019 30.207 30.300 -0.123 0.000 1.034 365 R HN 0.673 nan 8.270 nan 0.000 0.465 366 L N 0.000 121.147 121.223 -0.127 0.000 2.949 366 L HA 0.000 4.340 4.340 0.000 0.000 0.249 366 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 366 L CB 0.000 42.005 42.059 -0.091 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502