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 2vhh_1_C DATA FIRST_RESID 5 DATA SEQUENCE ELKNLNDCLE KHLPPDELKE VKRILYGVEE DQTLELPTSA KDIAEQNGFD DATA SEQUENCE IKGYRFTARE EQTRKRRIVR VGAIQNSIVI PTTAPIEKQR EAIWNKVKTM DATA SEQUENCE IKAAAEAGCN IVCTQEAWTM PFAFCTREKF PWCEFAEEAE NGPTTKMLAE DATA SEQUENCE LAKAYNMVII HSILERDMEH GETIWNTAVV ISNSGRYLGK HRKNHIPRVG DATA SEQUENCE DFNESTYYME GNTGHPVFET EFGKLAVNIC YGRHHPQNWM MFGLNGAEIV DATA SEQUENCE FNPSATIGRL SEPLWSIEAR NAAIANSYFT VPINRVGTEQ FPNEYTSGDG DATA SEQUENCE NKAHKEFGPF YGSSYVAAPD GSRTPSLSRD KDGLLVVELD LNLCRQVKDF DATA SEQUENCE WGFRMTQRVP LYAESFKKAS EHGFKPQIIK ET 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.612 176.600 0.020 0.000 1.382 5 E CA 0.000 56.408 56.400 0.014 0.000 0.976 5 E CB 0.000 29.705 29.700 0.009 0.000 0.812 6 L N 2.019 123.252 121.223 0.017 0.000 2.367 6 L HA 0.402 4.741 4.340 -0.001 0.000 0.275 6 L C 0.445 177.338 176.870 0.039 0.000 1.129 6 L CA 0.250 55.104 54.840 0.024 0.000 0.839 6 L CB 1.001 43.068 42.059 0.013 0.000 1.133 6 L HN 0.134 nan 8.230 nan 0.000 0.453 7 K N 1.979 122.408 120.400 0.049 0.000 2.350 7 K HA 0.266 4.585 4.320 -0.001 0.000 0.196 7 K C -0.234 176.410 176.600 0.075 0.000 1.084 7 K CA 0.159 56.482 56.287 0.060 0.000 0.967 7 K CB 0.272 32.806 32.500 0.058 0.000 0.950 7 K HN 0.450 nan 8.250 nan 0.000 0.512 8 N N 0.129 118.874 118.700 0.076 0.000 2.648 8 N HA 0.044 4.783 4.740 -0.001 0.000 0.272 8 N C -0.378 175.186 175.510 0.090 0.000 1.118 8 N CA -0.311 52.794 53.050 0.091 0.000 0.973 8 N CB 1.302 39.846 38.487 0.095 0.000 1.565 8 N HN -0.011 nan 8.380 nan 0.000 0.542 9 L N 4.203 125.484 121.223 0.097 0.000 2.017 9 L HA 0.074 4.413 4.340 -0.001 0.000 0.208 9 L C 1.703 178.644 176.870 0.119 0.000 1.073 9 L CA 1.973 56.868 54.840 0.093 0.000 0.745 9 L CB -0.602 41.507 42.059 0.084 0.000 0.894 9 L HN 0.710 nan 8.230 nan 0.000 0.432 10 N N -0.080 118.706 118.700 0.143 0.000 2.104 10 N HA -0.225 4.514 4.740 -0.001 0.000 0.190 10 N C 1.524 177.088 175.510 0.089 0.000 1.024 10 N CA 1.877 55.000 53.050 0.121 0.000 0.853 10 N CB -0.331 38.180 38.487 0.039 0.000 1.008 10 N HN 0.423 nan 8.380 nan 0.000 0.424 11 D N -0.574 119.877 120.400 0.085 0.000 2.178 11 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 11 D C 1.951 178.311 176.300 0.099 0.000 0.980 11 D CA 0.612 54.659 54.000 0.077 0.000 0.842 11 D CB -0.719 40.124 40.800 0.072 0.000 0.948 11 D HN 0.367 nan 8.370 nan 0.000 0.472 12 C N 0.201 119.570 119.300 0.115 0.000 2.466 12 C HA 0.005 4.464 4.460 -0.001 0.000 0.278 12 C C 2.699 177.813 174.990 0.206 0.000 1.288 12 C CA 0.243 59.355 59.018 0.156 0.000 1.722 12 C CB -1.150 26.642 27.740 0.086 0.000 2.017 12 C HN 0.257 nan 8.230 nan 0.000 0.488 13 L N 1.269 122.575 121.223 0.138 0.000 2.109 13 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 13 L C 2.689 179.632 176.870 0.122 0.000 1.086 13 L CA 1.905 56.822 54.840 0.128 0.000 0.760 13 L CB -0.911 41.214 42.059 0.109 0.000 0.910 13 L HN 0.529 nan 8.230 nan 0.000 0.437 14 E N 0.734 120.990 120.200 0.094 0.000 2.511 14 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 14 E C 1.802 178.417 176.600 0.026 0.000 1.066 14 E CA 0.608 57.040 56.400 0.054 0.000 0.871 14 E CB -0.010 29.712 29.700 0.036 0.000 0.863 14 E HN 0.403 nan 8.360 nan 0.000 0.520 15 K N -0.297 120.125 120.400 0.036 0.000 2.353 15 K HA 0.064 4.383 4.320 -0.001 0.000 0.195 15 K C 0.265 176.649 176.600 -0.359 0.000 1.031 15 K CA 0.247 56.457 56.287 -0.129 0.000 1.079 15 K CB 0.344 32.765 32.500 -0.132 0.000 0.857 15 K HN 0.186 nan 8.250 nan 0.000 0.535 16 H N -1.514 117.566 119.070 0.016 0.000 3.398 16 H HA 0.248 4.804 4.556 -0.001 0.000 0.260 16 H C -1.343 173.992 175.328 0.013 0.000 1.189 16 H CA -0.367 55.689 56.048 0.013 0.000 1.145 16 H CB 0.889 30.658 29.762 0.013 0.000 1.599 16 H HN -0.095 nan 8.280 nan 0.000 0.615 17 L N 2.141 123.423 121.223 0.098 0.000 2.333 17 L HA 0.435 4.774 4.340 -0.001 0.000 0.280 17 L C -2.268 174.623 176.870 0.035 0.000 1.004 17 L CA -2.084 52.795 54.840 0.065 0.000 0.820 17 L CB 1.372 43.470 42.059 0.065 0.000 1.247 17 L HN -0.105 nan 8.230 nan 0.000 0.416 18 P HA 0.048 nan 4.420 nan 0.000 0.262 18 P C -1.984 175.326 177.300 0.017 0.000 1.182 18 P CA -0.730 62.380 63.100 0.017 0.000 0.761 18 P CB 0.129 31.838 31.700 0.016 0.000 0.795 19 P HA -0.248 nan 4.420 nan 0.000 0.218 19 P C 1.158 178.467 177.300 0.014 0.000 1.146 19 P CA 1.374 64.481 63.100 0.011 0.000 0.820 19 P CB 0.054 31.757 31.700 0.006 0.000 0.778 20 D N -0.697 119.711 120.400 0.013 0.000 2.103 20 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 20 D C 1.722 178.032 176.300 0.017 0.000 0.978 20 D CA 1.087 55.095 54.000 0.013 0.000 0.829 20 D CB 0.022 40.829 40.800 0.011 0.000 0.981 20 D HN 0.148 nan 8.370 nan 0.000 0.464 21 E N 0.363 120.575 120.200 0.020 0.000 2.076 21 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 21 E C 2.330 178.948 176.600 0.030 0.000 0.979 21 E CA 0.122 56.536 56.400 0.023 0.000 0.807 21 E CB -0.219 29.495 29.700 0.024 0.000 0.761 21 E HN 0.243 nan 8.360 nan 0.000 0.454 22 L N 1.998 123.240 121.223 0.033 0.000 2.043 22 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 22 L C 2.143 179.040 176.870 0.044 0.000 1.075 22 L CA 1.853 56.718 54.840 0.042 0.000 0.752 22 L CB -0.188 41.894 42.059 0.038 0.000 0.891 22 L HN -0.076 nan 8.230 nan 0.000 0.432 23 K N -0.800 119.620 120.400 0.033 0.000 2.103 23 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 23 K C 2.077 178.700 176.600 0.038 0.000 1.048 23 K CA 1.495 57.801 56.287 0.032 0.000 0.930 23 K CB -0.081 32.432 32.500 0.022 0.000 0.716 23 K HN 0.379 nan 8.250 nan 0.000 0.444 24 E N 0.220 120.441 120.200 0.034 0.000 2.076 24 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 24 E C 2.123 178.744 176.600 0.035 0.000 0.979 24 E CA 0.735 57.154 56.400 0.031 0.000 0.807 24 E CB -0.013 29.700 29.700 0.023 0.000 0.761 24 E HN 0.041 nan 8.360 nan 0.000 0.454 25 V N 1.593 121.530 119.914 0.039 0.000 2.307 25 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 25 V C 2.357 178.490 176.094 0.064 0.000 1.045 25 V CA 1.613 63.936 62.300 0.038 0.000 1.024 25 V CB -0.320 31.527 31.823 0.040 0.000 0.651 25 V HN 0.188 nan 8.190 nan 0.000 0.449 26 K N -0.479 119.988 120.400 0.111 0.000 2.152 26 K HA -0.208 4.112 4.320 -0.001 0.000 0.206 26 K C 2.407 179.114 176.600 0.178 0.000 1.048 26 K CA 1.371 57.786 56.287 0.213 0.000 0.933 26 K CB -0.213 32.385 32.500 0.163 0.000 0.721 26 K HN 0.280 nan 8.250 nan 0.000 0.447 27 R N 1.146 121.705 120.500 0.099 0.000 2.081 27 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 27 R C 2.393 178.730 176.300 0.062 0.000 1.131 27 R CA 1.663 57.811 56.100 0.080 0.000 0.960 27 R CB -0.187 30.146 30.300 0.055 0.000 0.856 27 R HN 0.326 nan 8.270 nan 0.000 0.436 28 I N -1.909 118.681 120.570 0.032 0.000 2.716 28 I HA -0.077 4.093 4.170 -0.001 0.000 0.259 28 I C 1.570 177.656 176.117 -0.052 0.000 1.172 28 I CA 0.943 62.242 61.300 -0.001 0.000 1.478 28 I CB 0.053 38.047 38.000 -0.009 0.000 1.104 28 I HN 0.078 nan 8.210 nan 0.000 0.439 29 L N -0.490 120.676 121.223 -0.095 0.000 2.102 29 L HA 0.074 4.413 4.340 -0.001 0.000 0.202 29 L C 1.321 177.922 176.870 -0.448 0.000 1.076 29 L CA 0.888 55.551 54.840 -0.295 0.000 0.761 29 L CB -0.387 41.430 42.059 -0.403 0.000 0.921 29 L HN 0.235 nan 8.230 nan 0.000 0.444 30 Y N -1.057 119.231 120.300 -0.020 0.000 2.865 30 Y HA 0.384 4.934 4.550 -0.001 0.000 0.404 30 Y C 1.478 177.394 175.900 0.027 0.000 1.281 30 Y CA -0.195 57.900 58.100 -0.008 0.000 1.502 30 Y CB -0.069 38.379 38.460 -0.021 0.000 1.563 30 Y HN -0.220 nan 8.280 nan 0.000 0.763 31 G N -0.614 108.332 108.800 0.244 0.000 3.596 31 G HA2 0.427 4.386 3.960 -0.001 0.000 0.274 31 G HA3 0.427 4.386 3.960 -0.001 0.000 0.274 31 G C -1.158 173.825 174.900 0.139 0.000 1.007 31 G CA 0.205 45.407 45.100 0.168 0.000 0.825 31 G HN 0.372 nan 8.290 nan 0.000 0.508 32 V N -2.444 117.548 119.914 0.131 0.000 2.971 32 V HA 0.563 4.682 4.120 -0.001 0.000 0.309 32 V C 0.916 177.047 176.094 0.061 0.000 1.130 32 V CA -0.781 61.563 62.300 0.074 0.000 0.964 32 V CB 2.072 33.913 31.823 0.030 0.000 1.029 32 V HN 0.155 nan 8.190 nan 0.000 0.427 33 E N 2.170 122.393 120.200 0.038 0.000 2.072 33 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 33 E C 0.451 177.060 176.600 0.015 0.000 0.985 33 E CA 1.397 57.816 56.400 0.032 0.000 0.801 33 E CB 0.127 29.841 29.700 0.023 0.000 0.750 33 E HN 0.970 nan 8.360 nan 0.000 0.452 34 E N 1.462 121.659 120.200 -0.006 0.000 2.369 34 E HA 0.233 4.583 4.350 -0.001 0.000 0.270 34 E C -1.128 175.440 176.600 -0.055 0.000 0.909 34 E CA -0.830 55.555 56.400 -0.026 0.000 0.775 34 E CB 1.207 30.897 29.700 -0.016 0.000 1.270 34 E HN -0.238 nan 8.360 nan 0.000 0.445 35 D N 1.815 122.171 120.400 -0.073 0.000 2.458 35 D HA 0.042 4.681 4.640 -0.001 0.000 0.243 35 D C -0.331 175.952 176.300 -0.028 0.000 1.146 35 D CA 0.403 54.353 54.000 -0.083 0.000 0.877 35 D CB 0.539 41.322 40.800 -0.028 0.000 1.176 35 D HN 0.307 nan 8.370 nan 0.000 0.461 36 Q N 1.268 121.035 119.800 -0.055 0.000 2.678 36 Q HA 0.145 4.484 4.340 -0.001 0.000 0.222 36 Q C -0.302 175.713 176.000 0.025 0.000 1.281 36 Q CA -0.097 55.674 55.803 -0.053 0.000 0.994 36 Q CB 0.366 29.016 28.738 -0.146 0.000 1.452 36 Q HN 0.270 nan 8.270 nan 0.000 0.570 37 T N 2.475 117.042 114.554 0.021 0.000 2.834 37 T HA 0.157 4.506 4.350 -0.001 0.000 0.298 37 T C -0.191 174.452 174.700 -0.095 0.000 0.966 37 T CA -0.100 61.974 62.100 -0.044 0.000 1.141 37 T CB 0.374 69.209 68.868 -0.056 0.000 0.905 37 T HN 0.394 nan 8.240 nan 0.000 0.535 38 L N 3.468 124.595 121.223 -0.159 0.000 2.289 38 L HA 0.430 4.769 4.340 -0.001 0.000 0.285 38 L C 0.299 177.086 176.870 -0.137 0.000 1.049 38 L CA -0.752 54.012 54.840 -0.126 0.000 0.804 38 L CB 1.414 43.402 42.059 -0.119 0.000 1.195 38 L HN 0.611 nan 8.230 nan 0.000 0.428 39 E N 3.529 123.670 120.200 -0.098 0.000 2.289 39 E HA 0.373 4.722 4.350 -0.001 0.000 0.278 39 E C -1.032 175.516 176.600 -0.086 0.000 1.032 39 E CA -0.051 56.296 56.400 -0.089 0.000 0.854 39 E CB 1.045 30.705 29.700 -0.066 0.000 1.046 39 E HN 0.410 nan 8.360 nan 0.000 0.409 40 L N 5.671 126.841 121.223 -0.089 0.000 2.331 40 L HA 0.501 4.841 4.340 -0.001 0.000 0.275 40 L C -2.016 174.813 176.870 -0.069 0.000 1.022 40 L CA -2.423 52.368 54.840 -0.082 0.000 0.812 40 L CB 1.387 43.391 42.059 -0.090 0.000 1.257 40 L HN 0.453 nan 8.230 nan 0.000 0.435 41 P HA -0.066 nan 4.420 nan 0.000 0.265 41 P C 0.654 177.921 177.300 -0.055 0.000 1.187 41 P CA 0.214 63.281 63.100 -0.054 0.000 0.766 41 P CB 0.644 32.312 31.700 -0.052 0.000 0.820 42 T N 0.912 115.437 114.554 -0.049 0.000 2.833 42 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 42 T C 1.796 176.466 174.700 -0.050 0.000 1.054 42 T CA 2.008 64.078 62.100 -0.049 0.000 1.135 42 T CB -0.497 68.347 68.868 -0.041 0.000 0.869 42 T HN 0.539 nan 8.240 nan 0.000 0.466 43 S N 0.932 116.606 115.700 -0.044 0.000 2.383 43 S HA 0.091 4.560 4.470 -0.001 0.000 0.227 43 S C 2.438 177.010 174.600 -0.046 0.000 1.026 43 S CA 1.039 59.216 58.200 -0.039 0.000 0.981 43 S CB -0.775 62.407 63.200 -0.031 0.000 0.818 43 S HN 0.584 nan 8.310 nan 0.000 0.472 44 A N 2.109 124.898 122.820 -0.052 0.000 1.902 44 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 44 A C 2.270 179.806 177.584 -0.080 0.000 1.181 44 A CA 1.550 53.555 52.037 -0.052 0.000 0.623 44 A CB -0.647 18.321 19.000 -0.053 0.000 0.818 44 A HN 0.555 nan 8.150 nan 0.000 0.443 45 K N -0.567 119.778 120.400 -0.092 0.000 2.147 45 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 45 K C 1.380 177.896 176.600 -0.139 0.000 1.049 45 K CA 1.406 57.619 56.287 -0.123 0.000 0.936 45 K CB -0.130 32.312 32.500 -0.098 0.000 0.722 45 K HN 0.414 nan 8.250 nan 0.000 0.446 46 D N 0.697 121.037 120.400 -0.099 0.000 2.084 46 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 46 D C 1.809 178.051 176.300 -0.097 0.000 0.985 46 D CA 1.019 54.968 54.000 -0.085 0.000 0.826 46 D CB -0.124 40.645 40.800 -0.051 0.000 0.978 46 D HN 0.137 nan 8.370 nan 0.000 0.456 47 I N 1.168 121.694 120.570 -0.073 0.000 2.335 47 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 47 I C 2.414 178.432 176.117 -0.165 0.000 1.129 47 I CA 1.053 62.335 61.300 -0.029 0.000 1.402 47 I CB -0.189 37.846 38.000 0.059 0.000 1.069 47 I HN -0.078 nan 8.210 nan 0.000 0.424 48 A N 0.147 122.698 122.820 -0.449 0.000 1.873 48 A HA -0.223 4.097 4.320 -0.001 0.000 0.215 48 A C 2.346 179.505 177.584 -0.708 0.000 1.186 48 A CA 1.710 53.026 52.037 -1.201 0.000 0.616 48 A CB -0.534 17.897 19.000 -0.949 0.000 0.823 48 A HN 0.444 nan 8.150 nan 0.000 0.442 49 E N -0.531 119.455 120.200 -0.356 0.000 2.046 49 E HA -0.205 4.145 4.350 -0.001 0.000 0.190 49 E C 2.248 178.772 176.600 -0.126 0.000 0.982 49 E CA 1.111 57.388 56.400 -0.206 0.000 0.800 49 E CB -0.121 29.497 29.700 -0.137 0.000 0.756 49 E HN 0.720 nan 8.360 nan 0.000 0.449 50 Q N 0.105 119.848 119.800 -0.095 0.000 2.096 50 Q HA -0.120 4.219 4.340 -0.001 0.000 0.204 50 Q C 1.471 177.475 176.000 0.006 0.000 0.982 50 Q CA 1.344 57.128 55.803 -0.032 0.000 0.850 50 Q CB -0.044 28.687 28.738 -0.011 0.000 0.901 50 Q HN 0.334 nan 8.270 nan 0.000 0.422 51 N N -0.881 117.832 118.700 0.022 0.000 2.336 51 N HA 0.050 4.789 4.740 -0.001 0.000 0.189 51 N C 0.275 175.895 175.510 0.184 0.000 1.113 51 N CA 0.482 53.623 53.050 0.153 0.000 0.858 51 N CB 0.871 39.557 38.487 0.333 0.000 0.970 51 N HN 0.292 nan 8.380 nan 0.000 0.471 52 G N 2.005 110.832 108.800 0.044 0.000 2.246 52 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.273 52 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.273 52 G C -0.246 174.742 174.900 0.148 0.000 1.055 52 G CA 0.347 45.481 45.100 0.056 0.000 0.851 52 G HN 0.471 nan 8.290 nan 0.000 0.500 53 F N -1.139 118.823 119.950 0.021 0.000 2.546 53 F HA 0.762 5.288 4.527 -0.001 0.000 0.320 53 F C -0.142 175.669 175.800 0.019 0.000 1.076 53 F CA -2.319 55.695 58.000 0.024 0.000 0.928 53 F CB 1.236 40.252 39.000 0.026 0.000 1.189 53 F HN -0.045 nan 8.300 nan 0.000 0.465 54 D N 2.660 123.157 120.400 0.160 0.000 2.423 54 D HA 0.247 4.887 4.640 -0.001 0.000 0.238 54 D C -0.582 175.785 176.300 0.111 0.000 1.142 54 D CA 0.641 54.686 54.000 0.075 0.000 0.884 54 D CB 1.786 42.656 40.800 0.116 0.000 1.199 54 D HN 0.709 nan 8.370 nan 0.000 0.438 55 I N 1.433 122.003 120.570 -0.001 0.000 2.534 55 I HA 0.260 4.430 4.170 -0.001 0.000 0.288 55 I C -1.144 174.954 176.117 -0.031 0.000 1.077 55 I CA -0.625 60.689 61.300 0.023 0.000 1.051 55 I CB 1.141 39.126 38.000 -0.025 0.000 1.234 55 I HN 0.079 nan 8.210 nan 0.000 0.425 56 K N 4.899 125.280 120.400 -0.032 0.000 2.507 56 K HA 0.598 4.917 4.320 -0.001 0.000 0.251 56 K C -0.685 175.746 176.600 -0.281 0.000 0.943 56 K CA -0.609 55.579 56.287 -0.165 0.000 0.794 56 K CB 2.275 34.734 32.500 -0.067 0.000 1.188 56 K HN 0.698 nan 8.250 nan 0.000 0.428 57 G N 2.287 110.803 108.800 -0.473 0.000 2.415 57 G HA2 0.594 4.554 3.960 -0.001 0.000 0.327 57 G HA3 0.594 4.554 3.960 -0.001 0.000 0.327 57 G C -1.436 173.035 174.900 -0.715 0.000 1.182 57 G CA -0.239 44.615 45.100 -0.410 0.000 0.924 57 G HN 0.433 nan 8.290 nan 0.000 0.470 58 Y N -0.008 120.261 120.300 -0.052 0.000 2.581 58 Y HA 0.684 5.233 4.550 -0.001 0.000 0.345 58 Y C 0.300 176.110 175.900 -0.150 0.000 1.036 58 Y CA -1.123 56.903 58.100 -0.123 0.000 1.042 58 Y CB 2.714 41.086 38.460 -0.147 0.000 1.289 58 Y HN 0.561 nan 8.280 nan 0.000 0.471 59 R N 1.320 121.771 120.500 -0.081 0.000 2.621 59 R HA 0.640 4.980 4.340 -0.001 0.000 0.292 59 R C -2.169 173.940 176.300 -0.318 0.000 0.969 59 R CA -0.472 55.559 56.100 -0.116 0.000 0.887 59 R CB 1.074 31.336 30.300 -0.064 0.000 1.180 59 R HN 0.617 nan 8.270 nan 0.000 0.450 60 F N 0.822 120.820 119.950 0.081 0.000 2.538 60 F HA 0.530 5.056 4.527 -0.001 0.000 0.325 60 F C 0.598 176.448 175.800 0.082 0.000 1.066 60 F CA -0.460 57.608 58.000 0.113 0.000 0.946 60 F CB 2.641 41.778 39.000 0.229 0.000 1.199 60 F HN 0.352 nan 8.300 nan 0.000 0.473 61 T N 0.777 115.501 114.554 0.283 0.000 2.865 61 T HA 0.866 5.215 4.350 -0.001 0.000 0.294 61 T C -1.310 173.471 174.700 0.134 0.000 1.119 61 T CA -0.454 61.739 62.100 0.155 0.000 1.007 61 T CB 1.545 70.458 68.868 0.076 0.000 1.225 61 T HN 0.793 nan 8.240 nan 0.000 0.515 62 A N 1.577 124.443 122.820 0.078 0.000 2.486 62 A HA 0.862 5.181 4.320 -0.001 0.000 0.289 62 A C -0.359 177.225 177.584 0.001 0.000 1.176 62 A CA -0.942 51.117 52.037 0.036 0.000 0.757 62 A CB 1.259 20.289 19.000 0.050 0.000 1.337 62 A HN 0.965 nan 8.150 nan 0.000 0.423 63 R N 0.706 121.188 120.500 -0.031 0.000 2.560 63 R HA 0.380 4.719 4.340 -0.001 0.000 0.270 63 R C -0.345 175.942 176.300 -0.021 0.000 1.074 63 R CA -0.302 55.776 56.100 -0.038 0.000 1.140 63 R CB 0.659 30.918 30.300 -0.068 0.000 1.073 63 R HN 0.732 nan 8.270 nan 0.000 0.527 64 E N 1.167 121.356 120.200 -0.018 0.000 2.360 64 E HA 0.017 4.366 4.350 -0.001 0.000 0.269 64 E C -0.772 175.821 176.600 -0.012 0.000 1.022 64 E CA -0.059 56.335 56.400 -0.010 0.000 0.887 64 E CB 0.811 30.506 29.700 -0.009 0.000 0.990 64 E HN 0.512 nan 8.360 nan 0.000 0.426 65 E N 2.595 122.793 120.200 -0.005 0.000 2.221 65 E HA 0.118 4.467 4.350 -0.001 0.000 0.268 65 E C 0.222 176.821 176.600 -0.002 0.000 0.933 65 E CA -0.506 55.891 56.400 -0.004 0.000 0.809 65 E CB 1.616 31.317 29.700 0.000 0.000 1.190 65 E HN 0.541 nan 8.360 nan 0.000 0.406 66 Q N -0.112 119.687 119.800 -0.002 0.000 2.302 66 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 66 Q C 1.459 177.460 176.000 0.002 0.000 0.936 66 Q CA 1.262 57.065 55.803 -0.001 0.000 0.886 66 Q CB 0.390 29.127 28.738 -0.002 0.000 0.986 66 Q HN 0.603 nan 8.270 nan 0.000 0.487 67 T N -2.555 112.001 114.554 0.003 0.000 3.069 67 T HA 0.297 4.646 4.350 -0.001 0.000 0.252 67 T C 0.470 175.174 174.700 0.007 0.000 1.053 67 T CA -0.245 61.858 62.100 0.005 0.000 0.964 67 T CB 0.448 69.319 68.868 0.005 0.000 1.005 67 T HN -0.094 nan 8.240 nan 0.000 0.532 68 R N 0.851 121.356 120.500 0.008 0.000 2.533 68 R HA 0.454 4.793 4.340 -0.001 0.000 0.288 68 R C -1.005 175.303 176.300 0.013 0.000 1.039 68 R CA -0.651 55.457 56.100 0.012 0.000 0.909 68 R CB 1.693 32.002 30.300 0.015 0.000 1.195 68 R HN 0.138 nan 8.270 nan 0.000 0.438 69 K N 2.318 122.727 120.400 0.015 0.000 2.230 69 K HA 0.179 4.498 4.320 -0.001 0.000 0.253 69 K C -0.165 176.448 176.600 0.022 0.000 1.008 69 K CA -0.223 56.074 56.287 0.017 0.000 0.910 69 K CB 0.542 33.053 32.500 0.017 0.000 0.994 69 K HN 0.360 nan 8.250 nan 0.000 0.495 70 R N 1.888 122.401 120.500 0.022 0.000 2.484 70 R HA 0.009 4.349 4.340 -0.001 0.000 0.293 70 R C -0.004 176.318 176.300 0.036 0.000 1.023 70 R CA 0.240 56.357 56.100 0.028 0.000 1.037 70 R CB 0.147 30.461 30.300 0.024 0.000 0.951 70 R HN 0.338 nan 8.270 nan 0.000 0.418 71 R N 3.222 123.748 120.500 0.044 0.000 3.070 71 R HA 0.248 4.587 4.340 -0.001 0.000 0.252 71 R C -0.301 176.029 176.300 0.050 0.000 1.370 71 R CA -0.117 56.015 56.100 0.053 0.000 1.482 71 R CB 0.198 30.533 30.300 0.058 0.000 1.220 71 R HN 0.490 nan 8.270 nan 0.000 0.622 72 I N 1.590 122.186 120.570 0.043 0.000 2.395 72 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 72 I C -0.193 175.935 176.117 0.019 0.000 1.023 72 I CA -0.542 60.772 61.300 0.023 0.000 1.350 72 I CB 1.463 39.472 38.000 0.016 0.000 1.409 72 I HN 0.058 nan 8.210 nan 0.000 0.507 73 V N 6.439 126.340 119.914 -0.022 0.000 2.888 73 V HA 0.460 4.579 4.120 -0.001 0.000 0.309 73 V C -0.579 175.457 176.094 -0.097 0.000 1.114 73 V CA -0.736 61.534 62.300 -0.049 0.000 0.940 73 V CB 2.611 34.429 31.823 -0.007 0.000 1.021 73 V HN 0.626 nan 8.190 nan 0.000 0.426 74 R N 2.172 122.590 120.500 -0.138 0.000 2.393 74 R HA 0.738 5.078 4.340 -0.001 0.000 0.315 74 R C -0.962 175.272 176.300 -0.109 0.000 0.952 74 R CA -0.351 55.679 56.100 -0.116 0.000 0.842 74 R CB 1.826 32.050 30.300 -0.127 0.000 1.163 74 R HN 0.666 nan 8.270 nan 0.000 0.450 75 V N 0.954 120.839 119.914 -0.048 0.000 2.581 75 V HA 0.918 5.037 4.120 -0.001 0.000 0.303 75 V C -0.173 175.938 176.094 0.028 0.000 1.041 75 V CA -0.555 61.753 62.300 0.014 0.000 0.907 75 V CB 1.853 33.731 31.823 0.092 0.000 0.994 75 V HN 0.744 nan 8.190 nan 0.000 0.442 76 G N 3.452 112.266 108.800 0.022 0.000 2.502 76 G HA2 0.732 4.691 3.960 -0.001 0.000 0.311 76 G HA3 0.732 4.691 3.960 -0.001 0.000 0.311 76 G C -0.329 174.593 174.900 0.038 0.000 1.270 76 G CA -0.234 44.874 45.100 0.013 0.000 0.948 76 G HN 1.570 nan 8.290 nan 0.000 0.487 77 A N 3.131 125.997 122.820 0.076 0.000 2.260 77 A HA 0.724 5.043 4.320 -0.001 0.000 0.314 77 A C -0.138 177.471 177.584 0.041 0.000 1.257 77 A CA -0.536 51.552 52.037 0.086 0.000 0.871 77 A CB 0.443 19.529 19.000 0.143 0.000 1.166 77 A HN 0.670 nan 8.150 nan 0.000 0.522 78 I N 3.100 123.659 120.570 -0.017 0.000 2.328 78 I HA 0.212 4.381 4.170 -0.001 0.000 0.287 78 I C 0.293 176.399 176.117 -0.019 0.000 1.012 78 I CA -0.226 61.041 61.300 -0.056 0.000 1.195 78 I CB 1.427 39.335 38.000 -0.154 0.000 1.350 78 I HN 0.826 nan 8.210 nan 0.000 0.464 79 Q N 7.703 127.514 119.800 0.017 0.000 2.271 79 Q HA 0.536 4.876 4.340 -0.001 0.000 0.258 79 Q C -1.242 174.761 176.000 0.006 0.000 0.936 79 Q CA -0.804 55.015 55.803 0.026 0.000 0.909 79 Q CB 1.936 30.711 28.738 0.062 0.000 1.253 79 Q HN 0.713 nan 8.270 nan 0.000 0.440 80 N N 0.865 119.566 118.700 0.002 0.000 2.732 80 N HA 0.331 5.071 4.740 -0.001 0.000 0.259 80 N C -1.301 174.209 175.510 -0.000 0.000 1.402 80 N CA -0.561 52.494 53.050 0.009 0.000 0.829 80 N CB 1.906 40.404 38.487 0.018 0.000 1.495 80 N HN 0.732 nan 8.380 nan 0.000 0.511 81 S N -0.323 115.386 115.700 0.014 0.000 2.722 81 S HA 0.599 5.068 4.470 -0.001 0.000 0.292 81 S C 0.869 175.477 174.600 0.014 0.000 1.135 81 S CA -0.949 57.252 58.200 0.000 0.000 1.003 81 S CB 0.700 63.911 63.200 0.019 0.000 1.067 81 S HN 0.665 nan 8.310 nan 0.000 0.546 82 I N -0.882 119.684 120.570 -0.007 0.000 3.269 82 I HA 0.413 4.583 4.170 -0.001 0.000 0.287 82 I C 0.184 176.310 176.117 0.015 0.000 1.152 82 I CA -0.687 60.613 61.300 0.000 0.000 1.263 82 I CB 0.267 38.249 38.000 -0.030 0.000 1.439 82 I HN 0.429 nan 8.210 nan 0.000 0.637 83 V N 2.770 122.696 119.914 0.020 0.000 3.278 83 V HA 0.237 4.356 4.120 -0.001 0.000 0.215 83 V C 0.626 176.736 176.094 0.026 0.000 1.287 83 V CA 0.478 62.797 62.300 0.032 0.000 1.302 83 V CB 0.602 32.452 31.823 0.045 0.000 1.228 83 V HN 0.792 nan 8.190 nan 0.000 0.523 84 I N 0.344 120.928 120.570 0.025 0.000 2.793 84 I HA 0.588 4.757 4.170 -0.001 0.000 0.313 84 I C -2.364 173.765 176.117 0.020 0.000 0.998 84 I CA -2.307 59.007 61.300 0.022 0.000 1.140 84 I CB 1.116 39.130 38.000 0.022 0.000 1.327 84 I HN 0.115 nan 8.210 nan 0.000 0.491 85 P HA 0.017 nan 4.420 nan 0.000 0.267 85 P C 0.704 178.031 177.300 0.045 0.000 1.200 85 P CA -0.010 63.100 63.100 0.016 0.000 0.772 85 P CB 0.516 32.230 31.700 0.024 0.000 0.855 86 T N -2.586 111.988 114.554 0.035 0.000 3.098 86 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 86 T C 0.780 175.632 174.700 0.253 0.000 1.145 86 T CA 0.794 62.984 62.100 0.151 0.000 1.092 86 T CB -1.209 67.686 68.868 0.045 0.000 0.908 86 T HN 0.530 nan 8.240 nan 0.000 0.526 87 T N 0.043 114.684 114.554 0.145 0.000 3.471 87 T HA 0.778 5.127 4.350 -0.001 0.000 0.355 87 T C -0.213 174.521 174.700 0.056 0.000 1.775 87 T CA -0.481 61.685 62.100 0.109 0.000 1.305 87 T CB 0.141 69.066 68.868 0.094 0.000 1.171 87 T HN 0.577 nan 8.240 nan 0.000 0.776 88 A N 2.400 125.247 122.820 0.045 0.000 2.612 88 A HA 0.818 5.137 4.320 -0.001 0.000 0.293 88 A C -3.132 174.439 177.584 -0.021 0.000 1.075 88 A CA -1.849 50.194 52.037 0.011 0.000 0.680 88 A CB 0.574 19.587 19.000 0.022 0.000 1.279 88 A HN 0.369 nan 8.150 nan 0.000 0.411 89 P HA 0.173 nan 4.420 nan 0.000 0.264 89 P C 1.102 178.324 177.300 -0.131 0.000 1.193 89 P CA -0.001 63.038 63.100 -0.102 0.000 0.763 89 P CB 0.166 31.807 31.700 -0.098 0.000 0.810 90 I N 0.651 121.086 120.570 -0.225 0.000 2.454 90 I HA -0.214 3.955 4.170 -0.001 0.000 0.254 90 I C 1.482 177.358 176.117 -0.401 0.000 1.156 90 I CA 1.458 62.530 61.300 -0.380 0.000 1.433 90 I CB -0.685 36.805 38.000 -0.850 0.000 1.082 90 I HN 0.264 nan 8.210 nan 0.000 0.432 91 E N 1.216 121.218 120.200 -0.330 0.000 2.106 91 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 91 E C 2.014 178.454 176.600 -0.267 0.000 0.984 91 E CA 1.122 57.334 56.400 -0.314 0.000 0.806 91 E CB -0.010 29.542 29.700 -0.247 0.000 0.750 91 E HN 0.417 nan 8.360 nan 0.000 0.458 92 K N 0.743 121.038 120.400 -0.175 0.000 2.057 92 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 92 K C 2.072 178.615 176.600 -0.094 0.000 1.050 92 K CA 1.069 57.284 56.287 -0.120 0.000 0.935 92 K CB 0.008 32.465 32.500 -0.072 0.000 0.715 92 K HN 0.086 nan 8.250 nan 0.000 0.439 93 Q N -0.290 119.480 119.800 -0.049 0.000 2.061 93 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 93 Q C 2.279 178.273 176.000 -0.009 0.000 0.984 93 Q CA 1.664 57.490 55.803 0.038 0.000 0.846 93 Q CB -0.178 28.688 28.738 0.214 0.000 0.902 93 Q HN 0.241 nan 8.270 nan 0.000 0.421 94 R N 0.945 121.392 120.500 -0.087 0.000 2.066 94 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 94 R C 1.972 177.940 176.300 -0.553 0.000 1.131 94 R CA 1.329 57.247 56.100 -0.304 0.000 0.955 94 R CB 0.048 30.083 30.300 -0.442 0.000 0.851 94 R HN 0.234 nan 8.270 nan 0.000 0.432 95 E N -0.086 119.803 120.200 -0.518 0.000 2.110 95 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 95 E C 1.879 178.459 176.600 -0.033 0.000 0.988 95 E CA 1.202 57.397 56.400 -0.341 0.000 0.804 95 E CB -0.079 29.485 29.700 -0.226 0.000 0.745 95 E HN 0.505 nan 8.360 nan 0.000 0.458 96 A N 1.119 123.921 122.820 -0.030 0.000 1.933 96 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 96 A C 2.140 179.783 177.584 0.099 0.000 1.175 96 A CA 0.979 53.041 52.037 0.042 0.000 0.628 96 A CB -0.467 18.547 19.000 0.025 0.000 0.814 96 A HN 0.138 nan 8.150 nan 0.000 0.444 97 I N -2.401 118.225 120.570 0.093 0.000 2.286 97 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 97 I C 2.412 178.756 176.117 0.377 0.000 1.104 97 I CA 0.748 62.156 61.300 0.180 0.000 1.397 97 I CB -0.368 37.696 38.000 0.107 0.000 1.072 97 I HN 0.445 nan 8.210 nan 0.000 0.417 98 W N 1.907 123.277 121.300 0.117 0.000 2.315 98 W HA -0.224 4.436 4.660 -0.001 0.000 0.323 98 W C 2.586 179.200 176.519 0.158 0.000 1.233 98 W CA 1.103 58.562 57.345 0.190 0.000 1.267 98 W CB -1.365 28.157 29.460 0.104 0.000 1.160 98 W HN 0.191 nan 8.180 nan 0.000 0.474 99 N N 0.011 118.925 118.700 0.357 0.000 2.166 99 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 99 N C 1.664 177.269 175.510 0.158 0.000 1.019 99 N CA 1.552 54.734 53.050 0.219 0.000 0.856 99 N CB -0.691 37.898 38.487 0.170 0.000 0.993 99 N HN 0.288 nan 8.380 nan 0.000 0.426 100 K N 0.946 121.439 120.400 0.154 0.000 2.031 100 K HA 0.002 4.322 4.320 -0.001 0.000 0.205 100 K C 1.795 178.414 176.600 0.032 0.000 1.049 100 K CA 0.704 57.045 56.287 0.090 0.000 0.939 100 K CB 0.102 32.653 32.500 0.086 0.000 0.717 100 K HN -0.126 nan 8.250 nan 0.000 0.438 101 V N 1.769 121.745 119.914 0.102 0.000 2.515 101 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 101 V C 2.154 178.229 176.094 -0.031 0.000 1.058 101 V CA 1.567 63.874 62.300 0.012 0.000 1.064 101 V CB -0.394 31.494 31.823 0.109 0.000 0.675 101 V HN 0.338 nan 8.190 nan 0.000 0.461 102 K N 0.046 120.478 120.400 0.053 0.000 2.044 102 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 102 K C 2.377 179.001 176.600 0.040 0.000 1.049 102 K CA 2.140 58.455 56.287 0.045 0.000 0.927 102 K CB -0.456 32.093 32.500 0.083 0.000 0.713 102 K HN 0.597 nan 8.250 nan 0.000 0.443 103 T N -0.301 114.274 114.554 0.036 0.000 2.951 103 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 103 T C 1.809 176.510 174.700 0.003 0.000 1.073 103 T CA 0.876 63.010 62.100 0.056 0.000 1.134 103 T CB -0.010 68.926 68.868 0.114 0.000 0.884 103 T HN 0.105 nan 8.240 nan 0.000 0.479 104 M N 0.015 119.509 119.600 -0.178 0.000 2.200 104 M HA 0.147 4.626 4.480 -0.001 0.000 0.265 104 M C 2.250 178.446 176.300 -0.174 0.000 1.066 104 M CA 1.398 56.481 55.300 -0.362 0.000 1.127 104 M CB -0.368 31.868 32.600 -0.606 0.000 1.379 104 M HN 0.277 nan 8.290 nan 0.000 0.420 105 I N 0.205 120.690 120.570 -0.142 0.000 2.315 105 I HA -0.291 3.878 4.170 -0.001 0.000 0.248 105 I C 2.573 178.575 176.117 -0.192 0.000 1.117 105 I CA 1.226 62.449 61.300 -0.128 0.000 1.404 105 I CB -0.395 37.568 38.000 -0.063 0.000 1.071 105 I HN 0.290 nan 8.210 nan 0.000 0.419 106 K N 1.346 121.672 120.400 -0.122 0.000 2.057 106 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 106 K C 2.208 178.672 176.600 -0.227 0.000 1.049 106 K CA 1.595 57.743 56.287 -0.231 0.000 0.931 106 K CB -0.118 32.389 32.500 0.012 0.000 0.714 106 K HN 0.299 nan 8.250 nan 0.000 0.440 107 A N 0.996 123.781 122.820 -0.059 0.000 1.902 107 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 107 A C 2.314 179.859 177.584 -0.066 0.000 1.181 107 A CA 1.817 53.858 52.037 0.007 0.000 0.623 107 A CB -0.763 18.377 19.000 0.233 0.000 0.818 107 A HN 0.488 nan 8.150 nan 0.000 0.443 108 A N -0.048 122.711 122.820 -0.101 0.000 1.902 108 A HA 0.131 4.450 4.320 -0.001 0.000 0.217 108 A C 2.514 179.981 177.584 -0.195 0.000 1.181 108 A CA 2.171 54.133 52.037 -0.125 0.000 0.623 108 A CB -1.049 17.873 19.000 -0.130 0.000 0.818 108 A HN 1.064 nan 8.150 nan 0.000 0.443 109 A N -0.241 122.378 122.820 -0.335 0.000 1.883 109 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 109 A C 1.917 179.344 177.584 -0.261 0.000 1.186 109 A CA 1.724 53.513 52.037 -0.413 0.000 0.624 109 A CB -0.561 17.852 19.000 -0.980 0.000 0.822 109 A HN 0.629 nan 8.150 nan 0.000 0.444 110 E N -0.614 119.449 120.200 -0.228 0.000 2.347 110 E HA 0.051 4.400 4.350 -0.001 0.000 0.196 110 E C 1.865 178.405 176.600 -0.100 0.000 1.008 110 E CA 0.515 56.834 56.400 -0.134 0.000 0.852 110 E CB -0.145 29.493 29.700 -0.103 0.000 0.783 110 E HN 0.617 nan 8.360 nan 0.000 0.505 111 A N 0.265 123.023 122.820 -0.104 0.000 2.208 111 A HA 0.214 4.533 4.320 -0.001 0.000 0.209 111 A C 1.627 179.157 177.584 -0.091 0.000 1.161 111 A CA 0.800 52.786 52.037 -0.084 0.000 0.782 111 A CB -0.163 18.794 19.000 -0.071 0.000 0.816 111 A HN 0.298 nan 8.150 nan 0.000 0.477 112 G N -1.728 107.007 108.800 -0.109 0.000 2.132 112 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.228 112 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.228 112 G C 0.192 175.008 174.900 -0.140 0.000 1.000 112 G CA -0.110 44.924 45.100 -0.110 0.000 0.693 112 G HN 0.552 nan 8.290 nan 0.000 0.515 113 C N -0.347 118.860 119.300 -0.154 0.000 2.689 113 C HA 0.409 4.868 4.460 -0.001 0.000 0.409 113 C C 1.808 176.636 174.990 -0.270 0.000 1.293 113 C CA 0.681 59.591 59.018 -0.181 0.000 2.136 113 C CB 0.502 28.154 27.740 -0.146 0.000 2.719 113 C HN 0.679 nan 8.230 nan 0.000 0.644 114 N N 0.125 118.593 118.700 -0.385 0.000 2.397 114 N HA 0.304 5.043 4.740 -0.001 0.000 0.190 114 N C -0.610 174.615 175.510 -0.475 0.000 1.099 114 N CA 0.225 52.828 53.050 -0.745 0.000 0.876 114 N CB 0.207 37.849 38.487 -1.408 0.000 1.143 114 N HN 0.548 nan 8.380 nan 0.000 0.468 115 I N 0.804 121.228 120.570 -0.243 0.000 2.545 115 I HA 0.443 4.613 4.170 -0.001 0.000 0.292 115 I C -1.090 174.962 176.117 -0.108 0.000 1.040 115 I CA -1.039 60.196 61.300 -0.108 0.000 1.068 115 I CB 2.594 40.611 38.000 0.028 0.000 1.251 115 I HN -0.309 nan 8.210 nan 0.000 0.424 116 V N 4.283 124.102 119.914 -0.158 0.000 2.789 116 V HA 0.494 4.613 4.120 -0.001 0.000 0.311 116 V C -0.974 174.958 176.094 -0.269 0.000 1.073 116 V CA -0.575 61.625 62.300 -0.167 0.000 0.921 116 V CB 2.172 33.897 31.823 -0.164 0.000 1.009 116 V HN 0.924 nan 8.190 nan 0.000 0.426 117 C N 3.856 123.014 119.300 -0.236 0.000 2.626 117 C HA 0.867 5.326 4.460 -0.001 0.000 0.310 117 C C 0.531 175.397 174.990 -0.207 0.000 1.191 117 C CA 0.127 58.964 59.018 -0.302 0.000 1.517 117 C CB 1.432 28.942 27.740 -0.384 0.000 2.102 117 C HN 1.122 nan 8.230 nan 0.000 0.479 118 T N 2.619 117.024 114.554 -0.249 0.000 2.912 118 T HA 0.530 4.879 4.350 -0.001 0.000 0.280 118 T C 0.055 174.733 174.700 -0.037 0.000 0.989 118 T CA -0.406 61.557 62.100 -0.228 0.000 0.995 118 T CB 1.082 69.636 68.868 -0.524 0.000 1.077 118 T HN 0.951 nan 8.240 nan 0.000 0.531 119 Q N 0.273 120.093 119.800 0.033 0.000 2.526 119 Q HA 0.302 4.642 4.340 -0.001 0.000 0.207 119 Q C -0.001 176.095 176.000 0.160 0.000 1.078 119 Q CA -0.849 55.009 55.803 0.092 0.000 1.041 119 Q CB 0.454 29.224 28.738 0.052 0.000 1.228 119 Q HN 0.810 nan 8.270 nan 0.000 0.603 120 E N -0.462 119.831 120.200 0.155 0.000 2.373 120 E HA 0.227 4.576 4.350 -0.001 0.000 0.267 120 E C -0.453 176.319 176.600 0.287 0.000 1.032 120 E CA 0.542 57.073 56.400 0.220 0.000 0.889 120 E CB 0.318 30.163 29.700 0.241 0.000 0.984 120 E HN 0.754 nan 8.360 nan 0.000 0.425 121 A N 5.494 128.495 122.820 0.302 0.000 2.511 121 A HA -0.153 4.166 4.320 -0.001 0.000 0.297 121 A C 0.838 178.534 177.584 0.188 0.000 1.476 121 A CA 1.202 53.389 52.037 0.251 0.000 0.757 121 A CB -2.082 17.114 19.000 0.327 0.000 1.072 121 A HN 0.864 nan 8.150 nan 0.000 0.413 122 W N -0.861 120.499 121.300 0.099 0.000 2.525 122 W HA -0.027 4.632 4.660 -0.001 0.000 0.259 122 W C 1.091 177.661 176.519 0.085 0.000 1.253 122 W CA 1.160 58.547 57.345 0.071 0.000 1.262 122 W CB -1.193 28.317 29.460 0.083 0.000 1.122 122 W HN 0.558 nan 8.180 nan 0.000 0.607 123 T N 1.668 115.857 114.554 -0.609 0.000 3.088 123 T HA 0.083 4.432 4.350 -0.001 0.000 0.259 123 T C 0.759 175.253 174.700 -0.344 0.000 1.122 123 T CA 0.864 62.542 62.100 -0.703 0.000 1.095 123 T CB -0.243 68.249 68.868 -0.628 0.000 0.930 123 T HN 0.292 nan 8.240 nan 0.000 0.508 124 M N 0.143 119.508 119.600 -0.391 0.000 2.631 124 M HA 0.677 5.156 4.480 -0.001 0.000 0.288 124 M C -3.023 173.029 176.300 -0.413 0.000 1.260 124 M CA -2.373 52.488 55.300 -0.731 0.000 0.842 124 M CB 1.864 33.666 32.600 -1.330 0.000 1.743 124 M HN -0.397 nan 8.290 nan 0.000 0.461 125 P HA 0.090 nan 4.420 nan 0.000 0.271 125 P C -1.008 176.165 177.300 -0.212 0.000 1.218 125 P CA 0.152 63.140 63.100 -0.186 0.000 0.780 125 P CB 0.313 31.932 31.700 -0.135 0.000 0.901 126 F N 2.197 122.072 119.950 -0.125 0.000 2.678 126 F HA 0.275 4.801 4.527 -0.001 0.000 0.358 126 F C 1.394 176.959 175.800 -0.392 0.000 1.256 126 F CA -0.247 57.670 58.000 -0.138 0.000 1.278 126 F CB -0.619 38.508 39.000 0.213 0.000 1.681 126 F HN 0.374 nan 8.300 nan 0.000 0.661 127 A N 2.498 124.624 122.820 -1.156 0.000 2.252 127 A HA -0.001 4.318 4.320 -0.001 0.000 0.207 127 A C 1.439 178.071 177.584 -1.587 0.000 1.194 127 A CA 0.240 51.326 52.037 -1.585 0.000 0.809 127 A CB -1.130 16.633 19.000 -2.063 0.000 0.814 127 A HN 0.583 nan 8.150 nan 0.000 0.482 128 F N -0.395 118.891 119.950 -1.107 0.000 2.699 128 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 128 F C 2.422 177.774 175.800 -0.746 0.000 1.154 128 F CA 0.657 58.061 58.000 -0.994 0.000 1.457 128 F CB -1.172 37.200 39.000 -1.046 0.000 1.106 128 F HN 0.520 nan 8.300 nan 0.000 0.585 129 C N -1.252 117.467 119.300 -0.968 0.000 2.464 129 C HA -0.055 4.404 4.460 -0.001 0.000 0.278 129 C C 2.776 177.094 174.990 -1.119 0.000 1.375 129 C CA 0.763 59.063 59.018 -1.197 0.000 1.761 129 C CB -1.658 24.874 27.740 -2.015 0.000 1.944 129 C HN 0.543 nan 8.230 nan 0.000 0.509 130 T N -2.414 111.488 114.554 -1.087 0.000 2.904 130 T HA 0.022 4.371 4.350 -0.001 0.000 0.267 130 T C 1.377 175.907 174.700 -0.283 0.000 1.059 130 T CA 1.121 62.818 62.100 -0.673 0.000 1.137 130 T CB -0.570 67.912 68.868 -0.643 0.000 0.879 130 T HN 0.638 nan 8.240 nan 0.000 0.467 131 R N 0.924 121.309 120.500 -0.192 0.000 3.951 131 R HA -0.123 4.216 4.340 -0.001 0.000 0.352 131 R C -0.837 175.435 176.300 -0.046 0.000 1.178 131 R CA 0.988 57.051 56.100 -0.062 0.000 0.949 131 R CB -1.935 28.294 30.300 -0.118 0.000 1.452 131 R HN 0.669 nan 8.270 nan 0.000 0.540 132 E N 0.474 120.727 120.200 0.088 0.000 2.283 132 E HA 0.111 4.461 4.350 -0.001 0.000 0.278 132 E C 0.525 177.272 176.600 0.245 0.000 1.027 132 E CA -0.534 55.985 56.400 0.199 0.000 0.843 132 E CB 0.806 30.738 29.700 0.386 0.000 1.062 132 E HN -0.007 nan 8.360 nan 0.000 0.401 133 K N 1.690 122.044 120.400 -0.077 0.000 2.356 133 K HA 0.144 4.464 4.320 -0.001 0.000 0.195 133 K C -0.214 175.981 176.600 -0.676 0.000 1.037 133 K CA 0.469 56.486 56.287 -0.451 0.000 1.014 133 K CB 0.333 32.278 32.500 -0.925 0.000 0.815 133 K HN 0.357 nan 8.250 nan 0.000 0.507 134 F N 1.504 121.458 119.950 0.007 0.000 2.518 134 F HA 0.282 4.809 4.527 -0.001 0.000 0.323 134 F C -1.739 173.778 175.800 -0.473 0.000 1.129 134 F CA -2.147 55.752 58.000 -0.168 0.000 0.920 134 F CB 1.863 40.794 39.000 -0.116 0.000 1.160 134 F HN -0.197 nan 8.300 nan 0.000 0.440 135 P HA 0.086 nan 4.420 nan 0.000 0.261 135 P C 0.629 177.761 177.300 -0.279 0.000 1.352 135 P CA 0.072 62.962 63.100 -0.351 0.000 0.891 135 P CB -0.097 31.369 31.700 -0.390 0.000 1.383 136 W N -0.441 120.907 121.300 0.080 0.000 2.364 136 W HA -0.122 4.537 4.660 -0.001 0.000 0.281 136 W C 1.968 178.567 176.519 0.132 0.000 1.219 136 W CA 0.224 57.641 57.345 0.121 0.000 1.220 136 W CB -1.429 27.998 29.460 -0.055 0.000 1.127 136 W HN 0.022 nan 8.180 nan 0.000 0.556 137 C N -0.017 119.409 119.300 0.210 0.000 2.456 137 C HA -0.076 4.383 4.460 -0.001 0.000 0.279 137 C C 2.044 177.105 174.990 0.117 0.000 1.427 137 C CA 0.543 59.654 59.018 0.155 0.000 1.778 137 C CB -1.158 26.594 27.740 0.021 0.000 1.842 137 C HN 0.351 nan 8.230 nan 0.000 0.531 138 E N -0.052 120.180 120.200 0.054 0.000 2.472 138 E HA -0.098 4.251 4.350 -0.001 0.000 0.200 138 E C 1.296 177.852 176.600 -0.074 0.000 1.046 138 E CA 0.721 57.103 56.400 -0.031 0.000 0.871 138 E CB -0.121 29.509 29.700 -0.118 0.000 0.806 138 E HN 0.719 nan 8.360 nan 0.000 0.533 139 F N 1.181 121.144 119.950 0.021 0.000 2.456 139 F HA 0.034 4.560 4.527 -0.001 0.000 0.298 139 F C 1.330 177.147 175.800 0.029 0.000 1.104 139 F CA -0.082 57.925 58.000 0.012 0.000 1.435 139 F CB 0.168 39.182 39.000 0.022 0.000 1.078 139 F HN -0.130 nan 8.300 nan 0.000 0.546 140 A N 1.400 124.355 122.820 0.224 0.000 2.488 140 A HA 0.318 4.638 4.320 -0.001 0.000 0.249 140 A C 0.080 177.741 177.584 0.128 0.000 1.083 140 A CA -0.117 52.023 52.037 0.171 0.000 0.768 140 A CB -0.255 18.838 19.000 0.155 0.000 1.017 140 A HN 0.501 nan 8.150 nan 0.000 0.496 141 E N 1.850 122.129 120.200 0.132 0.000 2.429 141 E HA 0.460 4.809 4.350 -0.001 0.000 0.276 141 E C -1.096 175.571 176.600 0.112 0.000 0.953 141 E CA -0.986 55.483 56.400 0.115 0.000 0.787 141 E CB 0.944 30.725 29.700 0.134 0.000 1.307 141 E HN 0.599 nan 8.360 nan 0.000 0.458 142 E N 0.262 120.516 120.200 0.090 0.000 2.415 142 E HA 0.056 4.405 4.350 -0.001 0.000 0.263 142 E C 0.646 177.285 176.600 0.066 0.000 0.995 142 E CA 0.443 56.883 56.400 0.067 0.000 0.915 142 E CB 1.099 30.820 29.700 0.035 0.000 0.951 142 E HN 0.649 nan 8.360 nan 0.000 0.449 143 A N 3.987 126.837 122.820 0.050 0.000 1.883 143 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 143 A C 1.950 179.539 177.584 0.009 0.000 1.186 143 A CA 1.882 53.958 52.037 0.064 0.000 0.624 143 A CB -0.152 18.896 19.000 0.079 0.000 0.822 143 A HN 0.781 nan 8.150 nan 0.000 0.444 144 E N -1.294 118.784 120.200 -0.204 0.000 2.216 144 E HA -0.025 4.324 4.350 -0.001 0.000 0.192 144 E C 0.823 177.313 176.600 -0.184 0.000 0.973 144 E CA 0.505 56.627 56.400 -0.463 0.000 0.851 144 E CB 0.136 29.295 29.700 -0.901 0.000 0.804 144 E HN 0.560 nan 8.360 nan 0.000 0.477 145 N N 0.248 118.891 118.700 -0.094 0.000 2.205 145 N HA 0.082 4.821 4.740 -0.001 0.000 0.201 145 N C 0.282 175.808 175.510 0.025 0.000 1.128 145 N CA 0.252 53.282 53.050 -0.033 0.000 0.867 145 N CB 1.080 39.545 38.487 -0.035 0.000 0.996 145 N HN 0.007 nan 8.380 nan 0.000 0.503 146 G N 2.320 111.154 108.800 0.058 0.000 2.554 146 G HA2 0.103 4.062 3.960 -0.001 0.000 0.238 146 G HA3 0.103 4.062 3.960 -0.001 0.000 0.238 146 G C -1.085 173.900 174.900 0.143 0.000 1.259 146 G CA -0.696 44.471 45.100 0.110 0.000 0.843 146 G HN -0.025 nan 8.290 nan 0.000 0.582 147 P HA -0.132 nan 4.420 nan 0.000 0.217 147 P C 1.708 179.157 177.300 0.249 0.000 1.148 147 P CA 1.494 64.760 63.100 0.276 0.000 0.828 147 P CB 0.089 32.035 31.700 0.410 0.000 0.783 148 T N -0.540 114.213 114.554 0.333 0.000 2.737 148 T HA -0.079 4.270 4.350 -0.001 0.000 0.265 148 T C 1.923 176.606 174.700 -0.029 0.000 1.038 148 T CA 2.009 64.212 62.100 0.171 0.000 1.144 148 T CB -1.146 67.977 68.868 0.424 0.000 0.866 148 T HN 0.185 nan 8.240 nan 0.000 0.434 149 T N 2.309 116.933 114.554 0.118 0.000 2.746 149 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 149 T C 2.070 176.753 174.700 -0.027 0.000 1.039 149 T CA 0.847 62.988 62.100 0.067 0.000 1.142 149 T CB -0.109 68.903 68.868 0.240 0.000 0.866 149 T HN 0.265 nan 8.240 nan 0.000 0.444 150 K N 1.193 121.582 120.400 -0.019 0.000 2.057 150 K HA 0.003 4.322 4.320 -0.001 0.000 0.207 150 K C 2.304 178.836 176.600 -0.114 0.000 1.049 150 K CA 0.889 57.150 56.287 -0.042 0.000 0.931 150 K CB -0.499 31.995 32.500 -0.009 0.000 0.714 150 K HN 0.333 nan 8.250 nan 0.000 0.440 151 M N 0.677 120.148 119.600 -0.215 0.000 2.175 151 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 151 M C 1.751 177.872 176.300 -0.298 0.000 1.063 151 M CA 1.386 56.490 55.300 -0.326 0.000 1.119 151 M CB -0.312 31.867 32.600 -0.701 0.000 1.377 151 M HN 0.007 nan 8.290 nan 0.000 0.415 152 L N 1.007 122.050 121.223 -0.300 0.000 2.240 152 L HA 0.119 4.459 4.340 -0.001 0.000 0.211 152 L C 2.596 179.351 176.870 -0.192 0.000 1.106 152 L CA 1.551 56.223 54.840 -0.279 0.000 0.793 152 L CB -1.046 40.779 42.059 -0.389 0.000 0.927 152 L HN 0.369 nan 8.230 nan 0.000 0.446 153 A N -1.183 121.553 122.820 -0.140 0.000 1.968 153 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 153 A C 2.164 179.690 177.584 -0.097 0.000 1.169 153 A CA 1.201 53.188 52.037 -0.084 0.000 0.638 153 A CB -0.348 18.632 19.000 -0.033 0.000 0.812 153 A HN 0.475 nan 8.150 nan 0.000 0.446 154 E N -0.053 120.074 120.200 -0.122 0.000 2.110 154 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 154 E C 1.861 178.342 176.600 -0.198 0.000 0.988 154 E CA 1.051 57.368 56.400 -0.137 0.000 0.804 154 E CB -0.245 29.374 29.700 -0.136 0.000 0.745 154 E HN 0.627 nan 8.360 nan 0.000 0.458 155 L N 0.301 121.394 121.223 -0.216 0.000 2.056 155 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 155 L C 2.607 179.365 176.870 -0.188 0.000 1.078 155 L CA 0.854 55.522 54.840 -0.286 0.000 0.749 155 L CB -0.515 41.449 42.059 -0.158 0.000 0.901 155 L HN 0.140 nan 8.230 nan 0.000 0.433 156 A N 0.009 122.768 122.820 -0.102 0.000 1.902 156 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 156 A C 2.428 179.997 177.584 -0.026 0.000 1.181 156 A CA 1.759 53.774 52.037 -0.037 0.000 0.623 156 A CB -0.385 18.590 19.000 -0.043 0.000 0.818 156 A HN 0.268 nan 8.150 nan 0.000 0.443 157 K N -0.566 119.795 120.400 -0.064 0.000 2.025 157 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 157 K C 2.242 178.802 176.600 -0.066 0.000 1.049 157 K CA 1.103 57.360 56.287 -0.049 0.000 0.933 157 K CB -0.276 32.189 32.500 -0.058 0.000 0.714 157 K HN 0.383 nan 8.250 nan 0.000 0.438 158 A N -0.032 122.690 122.820 -0.162 0.000 1.930 158 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 158 A C 1.484 178.992 177.584 -0.125 0.000 1.175 158 A CA 1.085 52.992 52.037 -0.217 0.000 0.627 158 A CB -0.525 18.230 19.000 -0.407 0.000 0.815 158 A HN 0.458 nan 8.150 nan 0.000 0.443 159 Y N -1.361 118.924 120.300 -0.025 0.000 2.468 159 Y HA 0.122 4.671 4.550 -0.001 0.000 0.268 159 Y C 0.846 176.737 175.900 -0.015 0.000 1.177 159 Y CA -0.073 58.010 58.100 -0.028 0.000 1.265 159 Y CB 0.032 38.463 38.460 -0.048 0.000 1.103 159 Y HN 0.445 nan 8.280 nan 0.000 0.522 160 N N 2.200 120.979 118.700 0.131 0.000 2.699 160 N HA -0.230 4.509 4.740 -0.001 0.000 0.256 160 N C -0.802 174.800 175.510 0.153 0.000 0.993 160 N CA 1.034 54.163 53.050 0.131 0.000 0.759 160 N CB -0.949 37.617 38.487 0.132 0.000 0.906 160 N HN 0.594 nan 8.380 nan 0.000 0.541 161 M N -2.615 117.059 119.600 0.124 0.000 2.446 161 M HA 0.518 4.997 4.480 -0.001 0.000 0.294 161 M C -0.664 175.683 176.300 0.078 0.000 1.158 161 M CA -1.162 54.182 55.300 0.074 0.000 0.899 161 M CB 1.751 34.332 32.600 -0.032 0.000 1.687 161 M HN -0.213 nan 8.290 nan 0.000 0.455 162 V N 3.885 123.865 119.914 0.110 0.000 2.585 162 V HA 0.255 4.374 4.120 -0.001 0.000 0.296 162 V C 0.066 176.113 176.094 -0.080 0.000 1.035 162 V CA 0.218 62.541 62.300 0.038 0.000 1.084 162 V CB 0.403 32.283 31.823 0.095 0.000 0.953 162 V HN 0.693 nan 8.190 nan 0.000 0.483 163 I N 6.217 126.715 120.570 -0.120 0.000 2.406 163 I HA 0.481 4.651 4.170 -0.001 0.000 0.290 163 I C -0.454 175.542 176.117 -0.203 0.000 0.999 163 I CA -0.383 60.810 61.300 -0.178 0.000 1.124 163 I CB 1.814 39.710 38.000 -0.173 0.000 1.289 163 I HN 0.430 nan 8.210 nan 0.000 0.441 164 I N 6.349 126.743 120.570 -0.293 0.000 2.354 164 I HA 0.335 4.504 4.170 -0.001 0.000 0.292 164 I C -0.424 175.594 176.117 -0.165 0.000 0.989 164 I CA -0.416 60.706 61.300 -0.298 0.000 1.188 164 I CB 1.163 38.829 38.000 -0.557 0.000 1.342 164 I HN 0.671 nan 8.210 nan 0.000 0.457 165 H N 2.446 121.389 119.070 -0.212 0.000 2.895 165 H HA 0.660 5.215 4.556 -0.001 0.000 0.373 165 H C -1.249 174.123 175.328 0.073 0.000 1.174 165 H CA -0.970 54.998 56.048 -0.133 0.000 1.144 165 H CB 1.804 31.502 29.762 -0.108 0.000 1.793 165 H HN 0.373 nan 8.280 nan 0.000 0.551 166 S N 2.439 118.242 115.700 0.172 0.000 2.456 166 S HA 0.585 5.054 4.470 -0.001 0.000 0.316 166 S C -0.627 174.142 174.600 0.282 0.000 1.089 166 S CA -0.639 57.648 58.200 0.145 0.000 1.101 166 S CB -0.348 62.944 63.200 0.154 0.000 0.995 166 S HN 0.643 nan 8.310 nan 0.000 0.468 167 I N 1.687 122.320 120.570 0.105 0.000 3.074 167 I HA 0.570 4.739 4.170 -0.001 0.000 0.310 167 I C -1.052 175.099 176.117 0.057 0.000 1.153 167 I CA -1.305 60.060 61.300 0.108 0.000 0.993 167 I CB 1.470 39.546 38.000 0.127 0.000 1.237 167 I HN 0.398 nan 8.210 nan 0.000 0.443 168 L N 2.819 124.091 121.223 0.082 0.000 2.433 168 L HA 0.257 4.596 4.340 -0.001 0.000 0.275 168 L C 0.288 177.221 176.870 0.105 0.000 1.128 168 L CA 0.436 55.324 54.840 0.080 0.000 0.875 168 L CB 0.465 42.619 42.059 0.159 0.000 1.171 168 L HN 0.773 nan 8.230 nan 0.000 0.463 169 E N 5.525 125.788 120.200 0.105 0.000 2.231 169 E HA 0.261 4.610 4.350 -0.001 0.000 0.277 169 E C -0.695 176.029 176.600 0.207 0.000 0.999 169 E CA -0.787 55.705 56.400 0.155 0.000 0.827 169 E CB 1.340 31.134 29.700 0.156 0.000 1.101 169 E HN 0.457 nan 8.360 nan 0.000 0.393 170 R N 3.315 123.924 120.500 0.182 0.000 2.343 170 R HA 0.134 4.473 4.340 -0.001 0.000 0.320 170 R C -1.138 175.282 176.300 0.201 0.000 0.956 170 R CA -0.614 55.599 56.100 0.188 0.000 0.836 170 R CB 0.938 31.316 30.300 0.130 0.000 1.151 170 R HN 0.424 nan 8.270 nan 0.000 0.450 171 D N 5.580 126.149 120.400 0.282 0.000 2.411 171 D HA 0.067 4.707 4.640 -0.001 0.000 0.225 171 D C 1.052 177.469 176.300 0.195 0.000 1.156 171 D CA -0.290 53.867 54.000 0.261 0.000 0.874 171 D CB 1.036 42.072 40.800 0.395 0.000 1.034 171 D HN 0.496 nan 8.370 nan 0.000 0.502 172 M N 2.357 122.029 119.600 0.119 0.000 2.319 172 M HA -0.062 4.417 4.480 -0.001 0.000 0.265 172 M C 1.301 177.625 176.300 0.039 0.000 1.068 172 M CA 1.045 56.388 55.300 0.072 0.000 1.118 172 M CB -0.490 32.136 32.600 0.043 0.000 1.395 172 M HN 0.281 nan 8.290 nan 0.000 0.435 173 E N -0.751 119.456 120.200 0.012 0.000 2.230 173 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 173 E C 0.346 176.817 176.600 -0.215 0.000 0.987 173 E CA 0.891 57.217 56.400 -0.124 0.000 0.841 173 E CB -0.236 29.339 29.700 -0.208 0.000 0.783 173 E HN 0.567 nan 8.360 nan 0.000 0.481 174 H N -0.849 118.272 119.070 0.086 0.000 2.452 174 H HA 0.417 4.972 4.556 -0.001 0.000 0.240 174 H C 0.511 175.915 175.328 0.127 0.000 1.498 174 H CA 0.135 56.250 56.048 0.112 0.000 1.142 174 H CB 0.389 30.241 29.762 0.150 0.000 1.599 174 H HN 0.208 nan 8.280 nan 0.000 0.527 175 G N 1.331 110.217 108.800 0.144 0.000 2.176 175 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.252 175 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.252 175 G C 0.353 175.316 174.900 0.105 0.000 1.024 175 G CA 0.375 45.540 45.100 0.109 0.000 0.755 175 G HN 0.680 nan 8.290 nan 0.000 0.507 176 E N -1.078 119.194 120.200 0.121 0.000 2.586 176 E HA -0.239 4.110 4.350 -0.001 0.000 0.259 176 E C 0.982 177.645 176.600 0.105 0.000 1.107 176 E CA 0.891 57.356 56.400 0.109 0.000 0.754 176 E CB -1.921 27.823 29.700 0.072 0.000 1.335 176 E HN 1.308 nan 8.360 nan 0.000 0.411 177 T N -1.515 113.126 114.554 0.145 0.000 2.926 177 T HA 0.461 4.810 4.350 -0.001 0.000 0.307 177 T C 0.592 175.284 174.700 -0.014 0.000 1.059 177 T CA -0.398 61.722 62.100 0.033 0.000 1.122 177 T CB 1.183 70.080 68.868 0.048 0.000 0.972 177 T HN 0.174 nan 8.240 nan 0.000 0.545 178 I N 1.956 122.402 120.570 -0.207 0.000 2.385 178 I HA 0.487 4.656 4.170 -0.001 0.000 0.294 178 I C -0.684 175.196 176.117 -0.395 0.000 0.988 178 I CA -0.694 60.541 61.300 -0.108 0.000 1.265 178 I CB 1.003 39.033 38.000 0.050 0.000 1.388 178 I HN 0.669 nan 8.210 nan 0.000 0.480 179 W N 4.419 125.701 121.300 -0.030 0.000 2.950 179 W HA 0.372 5.031 4.660 -0.001 0.000 0.340 179 W C -0.201 176.016 176.519 -0.503 0.000 1.139 179 W CA -0.628 56.589 57.345 -0.214 0.000 1.188 179 W CB 0.923 30.304 29.460 -0.132 0.000 1.426 179 W HN 0.270 nan 8.180 nan 0.000 0.531 180 N N 1.506 119.835 118.700 -0.618 0.000 2.439 180 N HA 0.375 5.114 4.740 -0.001 0.000 0.249 180 N C -1.229 174.159 175.510 -0.205 0.000 1.003 180 N CA 0.366 53.067 53.050 -0.582 0.000 0.942 180 N CB 0.940 38.898 38.487 -0.883 0.000 1.115 180 N HN 0.388 nan 8.380 nan 0.000 0.505 181 T N 1.401 115.888 114.554 -0.110 0.000 2.886 181 T HA 0.595 4.944 4.350 -0.001 0.000 0.292 181 T C -0.574 174.088 174.700 -0.064 0.000 1.012 181 T CA -0.610 61.444 62.100 -0.077 0.000 0.982 181 T CB 1.654 70.501 68.868 -0.036 0.000 1.018 181 T HN 0.512 nan 8.240 nan 0.000 0.451 182 A N 2.394 125.185 122.820 -0.047 0.000 2.290 182 A HA 0.759 5.078 4.320 -0.001 0.000 0.310 182 A C -0.431 177.085 177.584 -0.113 0.000 1.202 182 A CA -0.555 51.440 52.037 -0.070 0.000 0.837 182 A CB 0.552 19.553 19.000 0.002 0.000 1.139 182 A HN 0.675 nan 8.150 nan 0.000 0.509 183 V N 3.383 123.151 119.914 -0.243 0.000 2.448 183 V HA 0.372 4.491 4.120 -0.001 0.000 0.295 183 V C -0.319 175.641 176.094 -0.223 0.000 1.025 183 V CA -0.499 61.691 62.300 -0.184 0.000 0.859 183 V CB 1.654 33.414 31.823 -0.105 0.000 0.988 183 V HN 0.635 nan 8.190 nan 0.000 0.431 184 V N 6.701 126.359 119.914 -0.426 0.000 2.370 184 V HA 0.494 4.613 4.120 -0.001 0.000 0.279 184 V C -0.144 175.749 176.094 -0.335 0.000 1.029 184 V CA -0.312 61.673 62.300 -0.525 0.000 0.870 184 V CB 1.458 32.622 31.823 -1.098 0.000 0.984 184 V HN 0.665 nan 8.190 nan 0.000 0.451 185 I N 3.762 124.227 120.570 -0.175 0.000 2.354 185 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 185 I C 0.631 176.697 176.117 -0.084 0.000 0.989 185 I CA -0.041 61.208 61.300 -0.085 0.000 1.188 185 I CB 1.923 39.909 38.000 -0.023 0.000 1.342 185 I HN 0.630 nan 8.210 nan 0.000 0.457 186 S N 4.161 119.827 115.700 -0.056 0.000 2.593 186 S HA 0.041 4.510 4.470 -0.001 0.000 0.269 186 S C 1.395 176.001 174.600 0.010 0.000 1.334 186 S CA -0.540 57.646 58.200 -0.024 0.000 1.015 186 S CB 0.526 63.714 63.200 -0.020 0.000 0.912 186 S HN 0.770 nan 8.310 nan 0.000 0.541 187 N N 2.018 120.749 118.700 0.052 0.000 2.573 187 N HA -0.111 4.628 4.740 -0.001 0.000 0.187 187 N C 1.453 176.992 175.510 0.048 0.000 1.107 187 N CA 1.227 54.333 53.050 0.093 0.000 0.918 187 N CB -0.771 37.854 38.487 0.230 0.000 0.966 187 N HN 0.563 nan 8.380 nan 0.000 0.448 188 S N -1.436 114.275 115.700 0.018 0.000 2.496 188 S HA 0.266 4.735 4.470 -0.001 0.000 0.224 188 S C 1.544 176.146 174.600 0.004 0.000 0.996 188 S CA 0.641 58.846 58.200 0.008 0.000 0.927 188 S CB -0.382 62.818 63.200 0.001 0.000 0.774 188 S HN 0.575 nan 8.310 nan 0.000 0.524 189 G N 1.065 109.866 108.800 0.003 0.000 2.213 189 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.226 189 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.226 189 G C 0.143 175.054 174.900 0.019 0.000 0.992 189 G CA -0.233 44.865 45.100 -0.003 0.000 0.632 189 G HN 0.556 nan 8.290 nan 0.000 0.511 190 R N -0.157 120.361 120.500 0.030 0.000 2.490 190 R HA 0.433 4.773 4.340 -0.001 0.000 0.278 190 R C 0.081 176.439 176.300 0.097 0.000 1.069 190 R CA -0.601 55.539 56.100 0.066 0.000 1.080 190 R CB 0.815 31.148 30.300 0.055 0.000 1.030 190 R HN 0.322 nan 8.270 nan 0.000 0.491 191 Y N 2.508 122.813 120.300 0.008 0.000 2.442 191 Y HA -0.022 4.528 4.550 -0.001 0.000 0.330 191 Y C 0.672 176.588 175.900 0.027 0.000 1.129 191 Y CA 0.312 58.422 58.100 0.016 0.000 1.365 191 Y CB 0.506 38.983 38.460 0.028 0.000 1.233 191 Y HN 0.545 nan 8.280 nan 0.000 0.529 192 L N 4.995 125.915 121.223 -0.505 0.000 2.221 192 L HA 0.360 4.699 4.340 -0.001 0.000 0.202 192 L C 1.101 177.695 176.870 -0.459 0.000 1.074 192 L CA 0.869 55.504 54.840 -0.342 0.000 0.795 192 L CB -0.137 41.815 42.059 -0.179 0.000 0.960 192 L HN 0.967 nan 8.230 nan 0.000 0.458 193 G N -0.031 108.192 108.800 -0.961 0.000 2.343 193 G HA2 0.166 4.125 3.960 -0.001 0.000 0.289 193 G HA3 0.166 4.125 3.960 -0.001 0.000 0.289 193 G C -1.886 172.887 174.900 -0.211 0.000 1.295 193 G CA -0.524 44.313 45.100 -0.438 0.000 0.869 193 G HN 0.049 nan 8.290 nan 0.000 0.522 194 K N -0.941 119.562 120.400 0.171 0.000 2.512 194 K HA 0.738 5.058 4.320 -0.001 0.000 0.263 194 K C -1.772 175.012 176.600 0.306 0.000 0.966 194 K CA -1.032 55.369 56.287 0.190 0.000 0.851 194 K CB 2.518 35.123 32.500 0.174 0.000 1.395 194 K HN 0.851 nan 8.250 nan 0.000 0.440 195 H N 0.713 119.864 119.070 0.135 0.000 2.679 195 H HA 0.474 5.029 4.556 -0.001 0.000 0.360 195 H C -1.382 173.958 175.328 0.021 0.000 1.105 195 H CA -0.601 55.507 56.048 0.100 0.000 1.196 195 H CB 1.601 31.477 29.762 0.190 0.000 1.636 195 H HN 0.630 nan 8.280 nan 0.000 0.531 196 R N 3.284 123.454 120.500 -0.549 0.000 2.474 196 R HA 0.265 4.604 4.340 -0.001 0.000 0.295 196 R C -0.405 175.545 176.300 -0.583 0.000 0.980 196 R CA -1.110 54.722 56.100 -0.446 0.000 0.934 196 R CB 1.354 31.474 30.300 -0.300 0.000 1.101 196 R HN 0.557 nan 8.270 nan 0.000 0.469 197 K N 1.944 122.182 120.400 -0.269 0.000 2.473 197 K HA -0.156 4.163 4.320 -0.001 0.000 0.277 197 K C 0.401 176.982 176.600 -0.032 0.000 1.052 197 K CA 0.230 56.462 56.287 -0.092 0.000 1.114 197 K CB 0.370 32.893 32.500 0.039 0.000 0.869 197 K HN 0.463 nan 8.250 nan 0.000 0.481 198 N N 1.944 120.656 118.700 0.020 0.000 2.300 198 N HA -0.054 4.685 4.740 -0.001 0.000 0.179 198 N C -0.343 175.038 175.510 -0.215 0.000 1.016 198 N CA 0.946 53.958 53.050 -0.063 0.000 0.876 198 N CB 0.191 38.685 38.487 0.013 0.000 0.979 198 N HN 0.526 nan 8.380 nan 0.000 0.432 199 H N -0.250 118.874 119.070 0.091 0.000 2.646 199 H HA 0.299 4.854 4.556 -0.001 0.000 0.328 199 H C -0.634 174.901 175.328 0.344 0.000 0.998 199 H CA -0.675 55.468 56.048 0.158 0.000 1.225 199 H CB 1.470 31.254 29.762 0.037 0.000 1.457 199 H HN -0.089 nan 8.280 nan 0.000 0.505 200 I N 6.539 127.281 120.570 0.288 0.000 2.336 200 I HA 0.184 4.353 4.170 -0.001 0.000 0.292 200 I C -2.013 174.035 176.117 -0.116 0.000 0.991 200 I CA -2.216 59.162 61.300 0.129 0.000 1.227 200 I CB 1.466 39.503 38.000 0.061 0.000 1.366 200 I HN 0.361 nan 8.210 nan 0.000 0.466 201 P HA 0.331 nan 4.420 nan 0.000 0.277 201 P C -0.683 176.428 177.300 -0.316 0.000 1.240 201 P CA -0.550 62.036 63.100 -0.857 0.000 0.798 201 P CB 0.834 32.068 31.700 -0.778 0.000 0.979 202 R N 0.656 121.025 120.500 -0.218 0.000 2.617 202 R HA 0.336 4.675 4.340 -0.001 0.000 0.432 202 R C -0.888 175.409 176.300 -0.006 0.000 1.018 202 R CA -0.498 55.555 56.100 -0.078 0.000 1.077 202 R CB -0.662 29.600 30.300 -0.063 0.000 1.394 202 R HN 0.274 nan 8.270 nan 0.000 0.608 203 V N 0.141 120.074 119.914 0.032 0.000 2.417 203 V HA 0.684 4.803 4.120 -0.001 0.000 0.291 203 V C 0.906 177.125 176.094 0.208 0.000 1.024 203 V CA 1.042 63.397 62.300 0.093 0.000 0.861 203 V CB 1.078 32.941 31.823 0.068 0.000 0.985 203 V HN 0.716 nan 8.190 nan 0.000 0.436 204 G N 5.997 114.902 108.800 0.175 0.000 2.629 204 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.313 204 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.313 204 G C 0.548 175.571 174.900 0.205 0.000 1.217 204 G CA 0.774 46.004 45.100 0.218 0.000 0.994 204 G HN 0.800 nan 8.290 nan 0.000 0.549 205 D N 0.651 121.220 120.400 0.281 0.000 2.355 205 D HA 0.088 4.727 4.640 -0.001 0.000 0.218 205 D C 0.900 177.093 176.300 -0.179 0.000 1.004 205 D CA 0.526 54.492 54.000 -0.057 0.000 0.880 205 D CB -0.038 40.629 40.800 -0.221 0.000 0.911 205 D HN 0.198 nan 8.370 nan 0.000 0.528 206 F N 1.965 121.959 119.950 0.074 0.000 2.606 206 F HA 0.163 4.689 4.527 -0.001 0.000 0.347 206 F C 0.853 176.639 175.800 -0.024 0.000 1.207 206 F CA -0.583 57.487 58.000 0.117 0.000 1.306 206 F CB -0.383 38.738 39.000 0.202 0.000 1.657 206 F HN -0.267 nan 8.300 nan 0.000 0.606 207 N N 2.165 120.870 118.700 0.009 0.000 3.259 207 N HA 0.012 4.752 4.740 -0.001 0.000 0.308 207 N C 0.960 176.436 175.510 -0.056 0.000 1.334 207 N CA 0.089 53.122 53.050 -0.028 0.000 1.202 207 N CB 0.148 38.611 38.487 -0.040 0.000 1.485 207 N HN 0.602 nan 8.380 nan 0.000 0.549 208 E N 0.146 120.232 120.200 -0.190 0.000 2.216 208 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 208 E C 1.666 177.906 176.600 -0.600 0.000 0.988 208 E CA 0.730 56.812 56.400 -0.530 0.000 0.834 208 E CB 0.192 29.600 29.700 -0.485 0.000 0.772 208 E HN 0.437 nan 8.360 nan 0.000 0.479 209 S N 0.498 115.997 115.700 -0.334 0.000 2.442 209 S HA -0.116 4.353 4.470 -0.001 0.000 0.236 209 S C 1.990 176.428 174.600 -0.270 0.000 1.007 209 S CA 1.265 59.298 58.200 -0.279 0.000 0.965 209 S CB -0.450 62.651 63.200 -0.165 0.000 0.773 209 S HN 0.084 nan 8.310 nan 0.000 0.504 210 T N 0.766 115.172 114.554 -0.247 0.000 2.867 210 T HA -0.001 4.348 4.350 -0.001 0.000 0.268 210 T C 1.128 175.564 174.700 -0.441 0.000 1.057 210 T CA 1.466 63.373 62.100 -0.321 0.000 1.136 210 T CB -0.392 68.264 68.868 -0.354 0.000 0.874 210 T HN 0.626 nan 8.240 nan 0.000 0.466 211 Y N 0.139 120.195 120.300 -0.407 0.000 2.441 211 Y HA 0.266 4.816 4.550 -0.001 0.000 0.288 211 Y C 0.508 176.250 175.900 -0.264 0.000 1.118 211 Y CA -0.660 57.255 58.100 -0.309 0.000 1.215 211 Y CB 0.276 38.616 38.460 -0.201 0.000 1.118 211 Y HN 0.331 nan 8.280 nan 0.000 0.547 212 Y N -3.766 116.465 120.300 -0.115 0.000 2.597 212 Y HA 0.645 5.195 4.550 -0.001 0.000 0.340 212 Y C -0.602 175.137 175.900 -0.268 0.000 1.097 212 Y CA -2.408 55.519 58.100 -0.288 0.000 1.037 212 Y CB 0.617 38.902 38.460 -0.291 0.000 1.305 212 Y HN -0.367 nan 8.280 nan 0.000 0.463 213 M N 1.599 121.071 119.600 -0.214 0.000 2.363 213 M HA 0.266 4.746 4.480 -0.001 0.000 0.280 213 M C -0.046 176.305 176.300 0.084 0.000 1.182 213 M CA -0.768 54.461 55.300 -0.118 0.000 0.974 213 M CB 0.742 33.232 32.600 -0.183 0.000 1.452 213 M HN 0.823 nan 8.290 nan 0.000 0.507 214 E N 0.764 121.026 120.200 0.103 0.000 2.383 214 E HA 0.348 4.697 4.350 -0.001 0.000 0.264 214 E C 0.238 176.980 176.600 0.237 0.000 1.050 214 E CA -0.357 56.117 56.400 0.124 0.000 0.896 214 E CB -0.367 29.334 29.700 0.001 0.000 0.982 214 E HN 0.736 nan 8.360 nan 0.000 0.424 215 G N 1.557 110.436 108.800 0.131 0.000 2.441 215 G HA2 0.049 4.008 3.960 -0.001 0.000 0.243 215 G HA3 0.049 4.008 3.960 -0.001 0.000 0.243 215 G C 0.150 175.018 174.900 -0.053 0.000 1.281 215 G CA -0.570 44.551 45.100 0.035 0.000 0.854 215 G HN 0.543 nan 8.290 nan 0.000 0.560 216 N N 0.567 119.176 118.700 -0.151 0.000 2.553 216 N HA 0.034 4.773 4.740 -0.001 0.000 0.298 216 N C 0.994 176.410 175.510 -0.156 0.000 1.596 216 N CA 0.067 53.038 53.050 -0.131 0.000 0.910 216 N CB 1.082 39.511 38.487 -0.097 0.000 1.336 216 N HN 0.620 nan 8.380 nan 0.000 0.497 217 T N -3.342 111.130 114.554 -0.136 0.000 3.054 217 T HA 0.353 4.702 4.350 -0.001 0.000 0.255 217 T C 1.210 175.905 174.700 -0.008 0.000 1.035 217 T CA 0.289 62.352 62.100 -0.060 0.000 0.941 217 T CB 0.973 69.840 68.868 -0.002 0.000 1.026 217 T HN 0.334 nan 8.240 nan 0.000 0.533 218 G N 2.191 110.949 108.800 -0.069 0.000 2.523 218 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.271 218 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.271 218 G C -0.428 174.253 174.900 -0.365 0.000 1.146 218 G CA 0.031 45.062 45.100 -0.116 0.000 0.961 218 G HN 0.721 nan 8.290 nan 0.000 0.549 219 H N 1.768 120.791 119.070 -0.079 0.000 2.439 219 H HA 0.486 5.041 4.556 -0.001 0.000 0.228 219 H C -2.439 172.890 175.328 0.001 0.000 1.423 219 H CA -0.583 55.347 56.048 -0.196 0.000 1.386 219 H CB 1.217 30.626 29.762 -0.588 0.000 1.641 219 H HN 0.496 nan 8.280 nan 0.000 0.508 220 P HA 0.079 nan 4.420 nan 0.000 0.275 220 P C -0.229 176.902 177.300 -0.281 0.000 1.227 220 P CA -0.228 62.742 63.100 -0.216 0.000 0.781 220 P CB 2.035 33.494 31.700 -0.401 0.000 0.906 221 V N 4.056 123.787 119.914 -0.304 0.000 2.448 221 V HA 0.323 4.443 4.120 -0.001 0.000 0.295 221 V C -0.156 175.736 176.094 -0.337 0.000 1.025 221 V CA -0.457 61.721 62.300 -0.202 0.000 0.859 221 V CB 0.853 32.677 31.823 0.003 0.000 0.988 221 V HN 0.322 nan 8.190 nan 0.000 0.431 222 F N 2.583 122.529 119.950 -0.007 0.000 2.404 222 F HA 0.391 4.917 4.527 -0.001 0.000 0.358 222 F C 0.676 176.474 175.800 -0.004 0.000 1.120 222 F CA -0.440 57.548 58.000 -0.019 0.000 1.144 222 F CB 0.992 39.966 39.000 -0.044 0.000 1.133 222 F HN 0.535 nan 8.300 nan 0.000 0.495 223 E N 3.292 123.562 120.200 0.117 0.000 1.996 223 E HA 0.240 4.590 4.350 -0.001 0.000 0.280 223 E C -0.245 176.388 176.600 0.054 0.000 1.092 223 E CA -0.356 56.085 56.400 0.069 0.000 0.862 223 E CB 0.478 30.194 29.700 0.028 0.000 1.066 223 E HN 0.692 nan 8.360 nan 0.000 0.396 224 T N 0.430 115.012 114.554 0.047 0.000 2.949 224 T HA 0.205 4.554 4.350 -0.001 0.000 0.287 224 T C 0.943 175.576 174.700 -0.111 0.000 1.034 224 T CA -0.462 61.627 62.100 -0.018 0.000 1.018 224 T CB 1.407 70.295 68.868 0.034 0.000 1.135 224 T HN 0.565 nan 8.240 nan 0.000 0.532 225 E N -0.240 119.776 120.200 -0.307 0.000 2.516 225 E HA 0.032 4.381 4.350 -0.001 0.000 0.199 225 E C -0.239 176.021 176.600 -0.567 0.000 1.069 225 E CA 0.500 56.622 56.400 -0.462 0.000 0.876 225 E CB -0.436 28.914 29.700 -0.583 0.000 0.843 225 E HN 0.625 nan 8.360 nan 0.000 0.530 226 F N 0.904 120.867 119.950 0.020 0.000 2.791 226 F HA 0.507 5.033 4.527 -0.001 0.000 0.308 226 F C 0.759 176.578 175.800 0.031 0.000 1.138 226 F CA -0.011 58.000 58.000 0.019 0.000 1.294 226 F CB 1.226 40.234 39.000 0.013 0.000 0.975 226 F HN 0.173 nan 8.300 nan 0.000 0.512 227 G N 0.617 109.496 108.800 0.132 0.000 2.440 227 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.684 227 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.684 227 G C -1.063 173.907 174.900 0.117 0.000 1.309 227 G CA -1.389 43.782 45.100 0.118 0.000 0.931 227 G HN 0.050 nan 8.290 nan 0.000 0.612 228 K N 0.580 121.046 120.400 0.110 0.000 2.284 228 K HA 0.492 4.811 4.320 -0.001 0.000 0.287 228 K C 0.187 176.866 176.600 0.132 0.000 1.081 228 K CA -0.149 56.206 56.287 0.113 0.000 0.910 228 K CB 0.745 33.300 32.500 0.093 0.000 1.088 228 K HN 0.400 nan 8.250 nan 0.000 0.478 229 L N 1.940 123.274 121.223 0.185 0.000 2.334 229 L HA 0.759 5.098 4.340 -0.001 0.000 0.273 229 L C -0.147 176.860 176.870 0.228 0.000 1.013 229 L CA -0.964 54.016 54.840 0.232 0.000 0.816 229 L CB 1.799 44.046 42.059 0.313 0.000 1.278 229 L HN 0.639 nan 8.230 nan 0.000 0.431 230 A N 1.956 124.834 122.820 0.097 0.000 2.527 230 A HA 0.906 5.225 4.320 -0.001 0.000 0.293 230 A C -1.246 176.227 177.584 -0.186 0.000 1.117 230 A CA -0.563 51.394 52.037 -0.134 0.000 0.723 230 A CB 2.206 20.908 19.000 -0.497 0.000 1.313 230 A HN 0.369 nan 8.150 nan 0.000 0.411 231 V N 1.925 121.595 119.914 -0.406 0.000 2.482 231 V HA 0.380 4.499 4.120 -0.001 0.000 0.295 231 V C -0.653 175.222 176.094 -0.366 0.000 1.026 231 V CA -0.866 61.306 62.300 -0.214 0.000 0.856 231 V CB 1.511 33.349 31.823 0.024 0.000 1.001 231 V HN 0.814 nan 8.190 nan 0.000 0.424 232 N N 4.996 123.483 118.700 -0.356 0.000 2.439 232 N HA 0.447 5.186 4.740 -0.001 0.000 0.249 232 N C -0.674 174.802 175.510 -0.057 0.000 1.003 232 N CA -0.395 52.532 53.050 -0.206 0.000 0.942 232 N CB 0.937 39.006 38.487 -0.697 0.000 1.115 232 N HN 0.680 nan 8.380 nan 0.000 0.505 233 I N 3.834 124.464 120.570 0.100 0.000 2.312 233 I HA 0.126 4.296 4.170 -0.001 0.000 0.291 233 I C 1.635 177.837 176.117 0.142 0.000 1.031 233 I CA -0.608 60.761 61.300 0.115 0.000 1.293 233 I CB 0.519 38.587 38.000 0.113 0.000 1.403 233 I HN 0.693 nan 8.210 nan 0.000 0.484 234 C N 6.122 125.515 119.300 0.156 0.000 5.479 234 C HA -0.409 4.050 4.460 -0.001 0.000 0.305 234 C C 2.164 177.275 174.990 0.202 0.000 2.266 234 C CA 1.752 60.903 59.018 0.221 0.000 2.053 234 C CB -1.600 26.318 27.740 0.297 0.000 3.233 234 C HN 0.882 nan 8.230 nan 0.000 0.475 235 Y N 2.476 122.864 120.300 0.146 0.000 2.465 235 Y HA 0.077 4.626 4.550 -0.001 0.000 0.289 235 Y C 2.122 178.110 175.900 0.147 0.000 1.150 235 Y CA 2.589 60.783 58.100 0.156 0.000 1.293 235 Y CB -0.867 37.755 38.460 0.271 0.000 0.977 235 Y HN 0.673 nan 8.280 nan 0.000 0.556 236 G N -0.103 108.777 108.800 0.135 0.000 2.498 236 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 236 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 236 G C 1.787 176.559 174.900 -0.212 0.000 1.119 236 G CA 0.515 45.605 45.100 -0.016 0.000 0.766 236 G HN 0.376 nan 8.290 nan 0.000 0.552 237 R N -0.165 120.212 120.500 -0.205 0.000 2.133 237 R HA -0.177 4.162 4.340 -0.001 0.000 0.247 237 R C 1.661 177.978 176.300 0.028 0.000 1.151 237 R CA 1.530 57.596 56.100 -0.057 0.000 0.971 237 R CB -0.258 29.920 30.300 -0.202 0.000 0.866 237 R HN 0.437 nan 8.270 nan 0.000 0.447 238 H N -1.553 117.474 119.070 -0.072 0.000 2.539 238 H HA 0.067 4.622 4.556 -0.001 0.000 0.267 238 H C -0.162 174.898 175.328 -0.447 0.000 0.982 238 H CA 0.484 56.374 56.048 -0.263 0.000 1.146 238 H CB 0.004 29.462 29.762 -0.506 0.000 1.382 238 H HN 0.276 nan 8.280 nan 0.000 0.577 239 H N 0.326 119.343 119.070 -0.089 0.000 2.725 239 H HA 0.169 4.724 4.556 -0.001 0.000 0.283 239 H C -1.648 173.718 175.328 0.065 0.000 1.110 239 H CA -1.849 54.107 56.048 -0.155 0.000 1.289 239 H CB 1.483 30.899 29.762 -0.576 0.000 1.400 239 H HN -0.007 nan 8.280 nan 0.000 0.493 240 P HA -0.269 nan 4.420 nan 0.000 0.216 240 P C 1.751 179.182 177.300 0.217 0.000 1.150 240 P CA 1.153 64.404 63.100 0.252 0.000 0.843 240 P CB 0.423 32.174 31.700 0.085 0.000 0.787 241 Q N -0.377 119.510 119.800 0.145 0.000 2.167 241 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 241 Q C 1.734 177.757 176.000 0.038 0.000 0.970 241 Q CA 1.703 57.570 55.803 0.105 0.000 0.855 241 Q CB -1.593 27.220 28.738 0.126 0.000 0.911 241 Q HN 0.202 nan 8.270 nan 0.000 0.438 242 N N 0.513 119.249 118.700 0.060 0.000 2.039 242 N HA -0.149 4.590 4.740 -0.001 0.000 0.193 242 N C 1.405 176.928 175.510 0.022 0.000 1.044 242 N CA 1.889 54.938 53.050 -0.000 0.000 0.847 242 N CB -0.559 37.920 38.487 -0.013 0.000 1.030 242 N HN 0.374 nan 8.380 nan 0.000 0.422 243 W N 0.851 122.265 121.300 0.190 0.000 2.321 243 W HA -0.135 4.524 4.660 -0.001 0.000 0.306 243 W C 2.634 179.305 176.519 0.253 0.000 1.217 243 W CA 0.957 58.500 57.345 0.330 0.000 1.257 243 W CB -0.420 29.178 29.460 0.230 0.000 1.145 243 W HN 0.162 nan 8.180 nan 0.000 0.509 244 M N -0.679 119.098 119.600 0.295 0.000 2.159 244 M HA -0.225 4.254 4.480 -0.001 0.000 0.263 244 M C 2.159 178.482 176.300 0.039 0.000 1.063 244 M CA 1.555 56.925 55.300 0.118 0.000 1.110 244 M CB -0.256 32.359 32.600 0.025 0.000 1.374 244 M HN 0.055 nan 8.290 nan 0.000 0.411 245 M N -0.091 119.424 119.600 -0.141 0.000 2.200 245 M HA -0.054 4.425 4.480 -0.001 0.000 0.265 245 M C 1.434 177.625 176.300 -0.182 0.000 1.066 245 M CA 1.841 56.938 55.300 -0.338 0.000 1.127 245 M CB -0.645 31.409 32.600 -0.910 0.000 1.379 245 M HN 0.301 nan 8.290 nan 0.000 0.420 246 F N -0.768 119.230 119.950 0.079 0.000 2.161 246 F HA -0.094 4.432 4.527 -0.001 0.000 0.300 246 F C 2.307 178.243 175.800 0.227 0.000 1.089 246 F CA 1.017 59.105 58.000 0.148 0.000 1.282 246 F CB -1.108 37.986 39.000 0.156 0.000 1.010 246 F HN 0.309 nan 8.300 nan 0.000 0.485 247 G N 0.320 109.430 108.800 0.517 0.000 2.421 247 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 247 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 247 G C 1.641 176.655 174.900 0.190 0.000 1.171 247 G CA 0.586 45.922 45.100 0.393 0.000 0.775 247 G HN 0.276 nan 8.290 nan 0.000 0.543 248 L N 0.605 121.891 121.223 0.105 0.000 2.191 248 L HA -0.040 4.299 4.340 -0.001 0.000 0.212 248 L C 2.019 178.924 176.870 0.060 0.000 1.103 248 L CA 0.647 55.516 54.840 0.049 0.000 0.769 248 L CB -0.327 41.730 42.059 -0.004 0.000 0.908 248 L HN 0.160 nan 8.230 nan 0.000 0.438 249 N N 0.223 118.976 118.700 0.089 0.000 2.461 249 N HA 0.018 4.757 4.740 -0.001 0.000 0.188 249 N C 1.245 176.816 175.510 0.101 0.000 1.134 249 N CA 0.975 54.076 53.050 0.084 0.000 0.878 249 N CB 0.655 39.199 38.487 0.094 0.000 0.972 249 N HN 0.404 nan 8.380 nan 0.000 0.456 250 G N -0.194 108.687 108.800 0.135 0.000 2.130 250 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 250 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 250 G C 0.193 175.188 174.900 0.159 0.000 0.999 250 G CA 0.048 45.226 45.100 0.130 0.000 0.686 250 G HN 0.555 nan 8.290 nan 0.000 0.515 251 A N -0.525 122.423 122.820 0.213 0.000 2.462 251 A HA 0.679 4.998 4.320 -0.001 0.000 0.243 251 A C 1.007 178.716 177.584 0.208 0.000 1.076 251 A CA 1.135 53.272 52.037 0.167 0.000 0.773 251 A CB 0.391 19.453 19.000 0.102 0.000 1.010 251 A HN 0.494 nan 8.150 nan 0.000 0.493 252 E N 0.727 121.005 120.200 0.130 0.000 2.290 252 E HA 0.230 4.579 4.350 -0.001 0.000 0.199 252 E C -0.565 176.123 176.600 0.146 0.000 0.912 252 E CA 0.446 56.959 56.400 0.188 0.000 0.924 252 E CB 0.335 30.138 29.700 0.172 0.000 0.901 252 E HN 0.727 nan 8.360 nan 0.000 0.487 253 I N 1.511 122.067 120.570 -0.023 0.000 2.447 253 I HA 0.242 4.411 4.170 -0.001 0.000 0.287 253 I C -1.036 174.857 176.117 -0.372 0.000 1.023 253 I CA -0.843 60.334 61.300 -0.205 0.000 1.083 253 I CB 2.395 40.225 38.000 -0.283 0.000 1.245 253 I HN -0.248 nan 8.210 nan 0.000 0.434 254 V N 6.528 126.131 119.914 -0.520 0.000 2.357 254 V HA 0.401 4.520 4.120 -0.001 0.000 0.284 254 V C -0.284 175.618 176.094 -0.319 0.000 1.018 254 V CA -0.504 61.550 62.300 -0.410 0.000 0.841 254 V CB 1.067 32.635 31.823 -0.424 0.000 0.991 254 V HN 0.362 nan 8.190 nan 0.000 0.437 255 F N 3.086 122.954 119.950 -0.136 0.000 2.375 255 F HA 0.372 4.898 4.527 -0.001 0.000 0.333 255 F C 1.001 176.761 175.800 -0.067 0.000 1.104 255 F CA -0.211 57.745 58.000 -0.072 0.000 1.149 255 F CB 0.761 39.713 39.000 -0.080 0.000 1.190 255 F HN 0.481 nan 8.300 nan 0.000 0.533 256 N N 3.487 122.284 118.700 0.163 0.000 2.791 256 N HA 0.286 5.025 4.740 -0.001 0.000 0.265 256 N C -3.030 172.582 175.510 0.170 0.000 1.580 256 N CA -1.656 51.462 53.050 0.113 0.000 0.809 256 N CB 0.910 39.495 38.487 0.163 0.000 1.178 256 N HN 0.147 nan 8.380 nan 0.000 0.499 257 P HA 0.125 nan 4.420 nan 0.000 0.267 257 P C -0.824 176.593 177.300 0.195 0.000 1.205 257 P CA 0.303 63.504 63.100 0.169 0.000 0.765 257 P CB 1.124 32.900 31.700 0.127 0.000 0.828 258 S N 1.207 117.031 115.700 0.207 0.000 2.651 258 S HA 0.847 5.316 4.470 -0.001 0.000 0.279 258 S C -1.151 173.459 174.600 0.017 0.000 1.148 258 S CA -0.570 57.751 58.200 0.201 0.000 0.837 258 S CB 2.132 65.570 63.200 0.396 0.000 1.138 258 S HN 0.412 nan 8.310 nan 0.000 0.478 259 A N 1.915 124.708 122.820 -0.044 0.000 2.768 259 A HA 0.646 4.965 4.320 -0.001 0.000 0.299 259 A C -0.572 177.071 177.584 0.099 0.000 1.171 259 A CA -0.679 51.179 52.037 -0.298 0.000 0.759 259 A CB 0.219 18.624 19.000 -0.992 0.000 1.267 259 A HN 0.662 nan 8.150 nan 0.000 0.421 260 T N 0.581 115.160 114.554 0.041 0.000 2.841 260 T HA 0.706 5.056 4.350 -0.001 0.000 0.283 260 T C 0.021 174.649 174.700 -0.120 0.000 1.000 260 T CA -0.503 61.654 62.100 0.095 0.000 0.977 260 T CB 1.524 70.398 68.868 0.011 0.000 0.979 260 T HN 1.069 nan 8.240 nan 0.000 0.446 261 I N -0.260 120.329 120.570 0.031 0.000 2.498 261 I HA 0.936 5.105 4.170 -0.001 0.000 0.301 261 I C 0.334 176.593 176.117 0.236 0.000 0.984 261 I CA -0.365 60.899 61.300 -0.060 0.000 1.204 261 I CB 1.345 39.122 38.000 -0.372 0.000 1.362 261 I HN 1.027 nan 8.210 nan 0.000 0.471 262 G N 4.686 113.660 108.800 0.289 0.000 2.404 262 G HA2 0.076 4.035 3.960 -0.001 0.000 0.253 262 G HA3 0.076 4.035 3.960 -0.001 0.000 0.253 262 G C -0.127 174.831 174.900 0.098 0.000 1.253 262 G CA -0.584 44.607 45.100 0.152 0.000 0.917 262 G HN 0.605 nan 8.290 nan 0.000 0.480 263 R N -0.415 120.120 120.500 0.057 0.000 2.092 263 R HA 0.194 4.533 4.340 -0.001 0.000 0.231 263 R C 2.462 178.770 176.300 0.015 0.000 1.119 263 R CA 1.251 57.360 56.100 0.016 0.000 0.970 263 R CB -0.538 29.771 30.300 0.016 0.000 0.864 263 R HN 0.279 nan 8.270 nan 0.000 0.440 264 L N -0.320 120.930 121.223 0.045 0.000 2.270 264 L HA 0.099 4.438 4.340 -0.001 0.000 0.210 264 L C 2.168 179.076 176.870 0.062 0.000 1.104 264 L CA 1.453 56.319 54.840 0.043 0.000 0.804 264 L CB -0.667 41.422 42.059 0.049 0.000 0.937 264 L HN 0.169 nan 8.230 nan 0.000 0.450 265 S N -0.937 114.826 115.700 0.106 0.000 2.406 265 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 265 S C 1.980 176.687 174.600 0.179 0.000 1.030 265 S CA 0.805 59.119 58.200 0.190 0.000 0.958 265 S CB -0.007 63.354 63.200 0.269 0.000 0.811 265 S HN 0.470 nan 8.310 nan 0.000 0.489 266 E N 1.015 121.185 120.200 -0.050 0.000 2.085 266 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 266 E C -0.860 175.692 176.600 -0.079 0.000 0.994 266 E CA 1.370 57.540 56.400 -0.383 0.000 0.801 266 E CB -0.569 28.698 29.700 -0.721 0.000 0.743 266 E HN 0.468 nan 8.360 nan 0.000 0.453 267 P HA -0.173 nan 4.420 nan 0.000 0.217 267 P C 1.070 178.416 177.300 0.078 0.000 1.148 267 P CA 1.189 64.296 63.100 0.012 0.000 0.828 267 P CB -0.080 31.621 31.700 0.002 0.000 0.783 268 L N -2.682 118.628 121.223 0.144 0.000 2.217 268 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 268 L C 2.533 179.563 176.870 0.267 0.000 1.107 268 L CA 0.956 55.909 54.840 0.189 0.000 0.783 268 L CB -1.142 41.062 42.059 0.240 0.000 0.919 268 L HN 0.142 nan 8.230 nan 0.000 0.442 269 W N 2.351 123.742 121.300 0.152 0.000 2.321 269 W HA -0.288 4.371 4.660 -0.001 0.000 0.306 269 W C 2.510 179.188 176.519 0.266 0.000 1.217 269 W CA 2.192 59.689 57.345 0.254 0.000 1.257 269 W CB -0.021 29.632 29.460 0.321 0.000 1.145 269 W HN 0.377 nan 8.180 nan 0.000 0.509 270 S N -0.525 115.277 115.700 0.170 0.000 2.561 270 S HA -0.070 4.400 4.470 -0.001 0.000 0.225 270 S C 1.468 176.044 174.600 -0.040 0.000 0.977 270 S CA 0.792 58.967 58.200 -0.043 0.000 0.926 270 S CB -0.369 62.763 63.200 -0.114 0.000 0.769 270 S HN 0.132 nan 8.310 nan 0.000 0.533 271 I N 1.694 122.262 120.570 -0.003 0.000 2.899 271 I HA 0.146 4.315 4.170 -0.001 0.000 0.257 271 I C 2.476 178.553 176.117 -0.067 0.000 1.115 271 I CA 0.712 61.992 61.300 -0.035 0.000 1.451 271 I CB -1.306 36.687 38.000 -0.011 0.000 1.251 271 I HN 0.308 nan 8.210 nan 0.000 0.456 272 E N 1.702 121.874 120.200 -0.046 0.000 2.028 272 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 272 E C 2.306 178.740 176.600 -0.277 0.000 0.988 272 E CA 1.378 57.729 56.400 -0.081 0.000 0.799 272 E CB -0.149 29.590 29.700 0.065 0.000 0.755 272 E HN 0.410 nan 8.360 nan 0.000 0.447 273 A N 1.409 124.060 122.820 -0.282 0.000 1.972 273 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 273 A C 2.105 179.413 177.584 -0.460 0.000 1.169 273 A CA 1.648 53.388 52.037 -0.495 0.000 0.635 273 A CB -0.395 18.335 19.000 -0.450 0.000 0.810 273 A HN 0.031 nan 8.150 nan 0.000 0.446 274 R N 0.416 120.792 120.500 -0.207 0.000 2.073 274 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 274 R C 2.150 178.328 176.300 -0.203 0.000 1.134 274 R CA 1.840 57.874 56.100 -0.110 0.000 0.952 274 R CB -0.476 29.812 30.300 -0.020 0.000 0.850 274 R HN 0.563 nan 8.270 nan 0.000 0.433 275 N N 0.350 118.901 118.700 -0.249 0.000 2.120 275 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 275 N C 1.495 176.790 175.510 -0.358 0.000 1.024 275 N CA 1.728 54.621 53.050 -0.262 0.000 0.852 275 N CB -0.278 38.072 38.487 -0.229 0.000 1.003 275 N HN 0.344 nan 8.380 nan 0.000 0.424 276 A N 0.820 123.283 122.820 -0.595 0.000 1.908 276 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 276 A C 2.456 179.793 177.584 -0.411 0.000 1.181 276 A CA 2.300 53.903 52.037 -0.723 0.000 0.627 276 A CB -1.140 16.770 19.000 -1.816 0.000 0.818 276 A HN 0.452 nan 8.150 nan 0.000 0.445 277 A N -0.186 122.447 122.820 -0.312 0.000 1.883 277 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 277 A C 2.148 179.629 177.584 -0.172 0.000 1.186 277 A CA 1.660 53.606 52.037 -0.151 0.000 0.624 277 A CB -0.630 18.285 19.000 -0.141 0.000 0.822 277 A HN 0.515 nan 8.150 nan 0.000 0.444 278 I N -0.348 120.146 120.570 -0.127 0.000 2.113 278 I HA -0.270 3.899 4.170 -0.001 0.000 0.238 278 I C 3.007 179.151 176.117 0.044 0.000 1.070 278 I CA 1.210 62.515 61.300 0.008 0.000 1.332 278 I CB -0.396 37.577 38.000 -0.044 0.000 1.044 278 I HN 0.341 nan 8.210 nan 0.000 0.402 279 A N 0.545 123.272 122.820 -0.155 0.000 1.933 279 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 279 A C 1.912 179.417 177.584 -0.131 0.000 1.175 279 A CA 1.861 53.762 52.037 -0.227 0.000 0.628 279 A CB -0.540 18.285 19.000 -0.291 0.000 0.814 279 A HN 0.494 nan 8.150 nan 0.000 0.444 280 N N -0.485 118.026 118.700 -0.315 0.000 2.236 280 N HA 0.066 4.805 4.740 -0.001 0.000 0.196 280 N C -0.272 174.950 175.510 -0.480 0.000 1.114 280 N CA 0.652 53.401 53.050 -0.502 0.000 0.859 280 N CB 0.430 38.295 38.487 -1.037 0.000 0.982 280 N HN 0.231 nan 8.380 nan 0.000 0.493 281 S N 0.873 116.424 115.700 -0.248 0.000 3.550 281 S HA -0.195 4.274 4.470 -0.001 0.000 0.372 281 S C -0.420 174.102 174.600 -0.131 0.000 0.966 281 S CA 0.749 58.871 58.200 -0.129 0.000 1.229 281 S CB -1.896 61.290 63.200 -0.024 0.000 0.917 281 S HN 0.656 nan 8.310 nan 0.000 0.496 282 Y N -3.435 116.797 120.300 -0.113 0.000 2.705 282 Y HA 0.826 5.376 4.550 -0.001 0.000 0.332 282 Y C -0.214 175.520 175.900 -0.276 0.000 1.157 282 Y CA -2.134 55.888 58.100 -0.130 0.000 1.091 282 Y CB 0.724 39.198 38.460 0.024 0.000 1.301 282 Y HN -0.054 nan 8.280 nan 0.000 0.488 283 F N 0.706 120.736 119.950 0.133 0.000 2.375 283 F HA 0.517 5.044 4.527 -0.001 0.000 0.333 283 F C 0.364 176.061 175.800 -0.172 0.000 1.104 283 F CA -0.105 57.845 58.000 -0.083 0.000 1.149 283 F CB 1.866 40.757 39.000 -0.181 0.000 1.190 283 F HN 0.399 nan 8.300 nan 0.000 0.533 284 T N 2.412 116.959 114.554 -0.013 0.000 2.848 284 T HA 0.544 4.894 4.350 -0.001 0.000 0.285 284 T C -1.038 173.544 174.700 -0.197 0.000 0.995 284 T CA -0.547 61.476 62.100 -0.128 0.000 0.970 284 T CB 1.304 70.063 68.868 -0.182 0.000 0.976 284 T HN 0.287 nan 8.240 nan 0.000 0.441 285 V N 6.775 126.549 119.914 -0.235 0.000 2.315 285 V HA 0.335 4.454 4.120 -0.001 0.000 0.265 285 V C -2.359 173.678 176.094 -0.095 0.000 1.019 285 V CA -1.761 60.417 62.300 -0.203 0.000 0.824 285 V CB 0.841 32.500 31.823 -0.273 0.000 1.072 285 V HN 0.649 nan 8.190 nan 0.000 0.448 286 P HA 0.400 nan 4.420 nan 0.000 0.281 286 P C -0.604 176.800 177.300 0.172 0.000 1.286 286 P CA 0.141 63.139 63.100 -0.170 0.000 0.772 286 P CB 1.162 32.405 31.700 -0.762 0.000 0.862 287 I N 3.259 124.026 120.570 0.328 0.000 2.406 287 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 287 I C 0.319 176.646 176.117 0.350 0.000 0.999 287 I CA -0.669 60.834 61.300 0.337 0.000 1.124 287 I CB 1.721 39.840 38.000 0.198 0.000 1.289 287 I HN 0.212 nan 8.210 nan 0.000 0.441 288 N N 4.687 123.506 118.700 0.197 0.000 2.269 288 N HA 0.390 5.129 4.740 -0.001 0.000 0.304 288 N C -0.534 174.887 175.510 -0.150 0.000 1.072 288 N CA -0.764 52.213 53.050 -0.121 0.000 0.802 288 N CB 2.024 40.112 38.487 -0.664 0.000 1.348 288 N HN 0.529 nan 8.380 nan 0.000 0.484 289 R N 1.293 121.640 120.500 -0.255 0.000 2.861 289 R HA 0.287 4.627 4.340 -0.001 0.000 0.268 289 R C -0.835 175.344 176.300 -0.202 0.000 1.027 289 R CA 0.014 55.926 56.100 -0.314 0.000 1.163 289 R CB 0.252 30.112 30.300 -0.733 0.000 1.060 289 R HN 0.345 nan 8.270 nan 0.000 0.483 290 V N 1.497 121.340 119.914 -0.118 0.000 3.007 290 V HA 0.689 4.808 4.120 -0.001 0.000 0.311 290 V C -0.270 175.856 176.094 0.054 0.000 1.120 290 V CA 0.600 62.902 62.300 0.002 0.000 0.980 290 V CB 1.758 33.592 31.823 0.018 0.000 1.033 290 V HN 1.180 nan 8.190 nan 0.000 0.429 291 G N 2.312 111.168 108.800 0.094 0.000 2.712 291 G HA2 0.045 4.004 3.960 -0.001 0.000 0.683 291 G HA3 0.045 4.004 3.960 -0.001 0.000 0.683 291 G C -0.332 174.643 174.900 0.125 0.000 1.320 291 G CA -0.045 45.106 45.100 0.086 0.000 0.847 291 G HN 1.283 nan 8.290 nan 0.000 0.553 292 T N -0.288 114.304 114.554 0.063 0.000 2.888 292 T HA 0.688 5.038 4.350 -0.001 0.000 0.284 292 T C -0.369 174.353 174.700 0.038 0.000 1.017 292 T CA -0.103 62.017 62.100 0.032 0.000 1.022 292 T CB 1.326 70.191 68.868 -0.005 0.000 1.013 292 T HN 0.625 nan 8.240 nan 0.000 0.465 293 E N 2.844 123.070 120.200 0.043 0.000 2.224 293 E HA 0.343 4.692 4.350 -0.001 0.000 0.265 293 E C -0.791 175.707 176.600 -0.169 0.000 0.878 293 E CA -0.805 55.545 56.400 -0.083 0.000 0.759 293 E CB 2.043 31.698 29.700 -0.075 0.000 1.164 293 E HN 0.718 nan 8.360 nan 0.000 0.414 294 Q N 2.449 122.092 119.800 -0.263 0.000 2.266 294 Q HA 0.601 4.940 4.340 -0.001 0.000 0.261 294 Q C -1.245 174.540 176.000 -0.357 0.000 0.985 294 Q CA -0.673 55.045 55.803 -0.142 0.000 0.873 294 Q CB 1.363 30.113 28.738 0.020 0.000 1.306 294 Q HN 0.350 nan 8.270 nan 0.000 0.447 295 F N 1.224 121.280 119.950 0.176 0.000 2.556 295 F HA 0.414 4.940 4.527 -0.001 0.000 0.327 295 F C -1.456 174.456 175.800 0.187 0.000 1.059 295 F CA -2.312 55.791 58.000 0.171 0.000 0.953 295 F CB 1.519 40.586 39.000 0.112 0.000 1.227 295 F HN 0.521 nan 8.300 nan 0.000 0.478 296 P HA -0.142 nan 4.420 nan 0.000 0.216 296 P C -0.502 176.933 177.300 0.225 0.000 1.153 296 P CA 1.597 64.860 63.100 0.272 0.000 0.858 296 P CB 0.182 32.046 31.700 0.274 0.000 0.789 297 N N -0.134 118.722 118.700 0.260 0.000 2.362 297 N HA 0.183 4.923 4.740 -0.001 0.000 0.299 297 N C -0.058 175.557 175.510 0.176 0.000 1.170 297 N CA -0.693 52.466 53.050 0.182 0.000 0.825 297 N CB 1.337 39.920 38.487 0.160 0.000 1.299 297 N HN 0.051 nan 8.380 nan 0.000 0.502 298 E N 0.279 120.530 120.200 0.086 0.000 2.437 298 E HA 0.044 4.393 4.350 -0.001 0.000 0.263 298 E C -0.877 175.733 176.600 0.017 0.000 1.030 298 E CA 0.584 56.976 56.400 -0.013 0.000 0.934 298 E CB 0.302 29.982 29.700 -0.034 0.000 0.943 298 E HN 0.493 nan 8.360 nan 0.000 0.444 299 Y N -1.925 118.277 120.300 -0.164 0.000 2.597 299 Y HA 0.531 5.080 4.550 -0.001 0.000 0.340 299 Y C -0.622 175.114 175.900 -0.274 0.000 1.097 299 Y CA -1.240 56.732 58.100 -0.212 0.000 1.037 299 Y CB 0.961 39.257 38.460 -0.274 0.000 1.305 299 Y HN 0.411 nan 8.280 nan 0.000 0.463 300 T N -1.587 112.955 114.554 -0.019 0.000 2.940 300 T HA 0.526 4.876 4.350 -0.001 0.000 0.288 300 T C 0.104 174.867 174.700 0.106 0.000 1.033 300 T CA -0.323 61.759 62.100 -0.030 0.000 1.033 300 T CB 1.454 70.321 68.868 -0.002 0.000 1.079 300 T HN 0.889 nan 8.240 nan 0.000 0.496 301 S N -0.479 115.300 115.700 0.131 0.000 2.554 301 S HA 0.488 4.957 4.470 -0.001 0.000 0.226 301 S C 1.726 176.398 174.600 0.121 0.000 0.980 301 S CA -0.153 58.147 58.200 0.167 0.000 0.939 301 S CB -0.024 63.339 63.200 0.271 0.000 0.832 301 S HN 1.871 nan 8.310 nan 0.000 0.486 302 G N 2.584 111.436 108.800 0.086 0.000 2.179 302 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 302 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 302 G C -0.238 174.703 174.900 0.069 0.000 0.977 302 G CA 0.241 45.381 45.100 0.067 0.000 0.641 302 G HN 0.689 nan 8.290 nan 0.000 0.533 303 D N -0.193 120.257 120.400 0.083 0.000 2.466 303 D HA 0.523 5.163 4.640 -0.001 0.000 0.262 303 D C 1.550 177.885 176.300 0.058 0.000 1.177 303 D CA -0.030 54.012 54.000 0.070 0.000 1.035 303 D CB 0.256 41.103 40.800 0.080 0.000 1.105 303 D HN 0.388 nan 8.370 nan 0.000 0.551 304 G N -0.725 108.103 108.800 0.047 0.000 2.776 304 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.209 304 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.209 304 G C 0.501 175.424 174.900 0.039 0.000 1.145 304 G CA -0.050 45.072 45.100 0.037 0.000 0.791 304 G HN 0.279 nan 8.290 nan 0.000 0.530 305 N N 0.331 119.063 118.700 0.053 0.000 2.424 305 N HA 0.291 5.030 4.740 -0.001 0.000 0.257 305 N C 0.361 175.907 175.510 0.060 0.000 1.250 305 N CA -0.385 52.698 53.050 0.055 0.000 0.946 305 N CB 0.632 39.161 38.487 0.070 0.000 1.175 305 N HN -0.053 nan 8.380 nan 0.000 0.477 306 K N 0.327 120.760 120.400 0.055 0.000 2.319 306 K HA 0.329 4.648 4.320 -0.001 0.000 0.265 306 K C -0.352 176.298 176.600 0.084 0.000 1.000 306 K CA -0.241 56.076 56.287 0.050 0.000 0.943 306 K CB 0.229 32.751 32.500 0.036 0.000 0.950 306 K HN 0.614 nan 8.250 nan 0.000 0.485 307 A N 3.859 126.687 122.820 0.013 0.000 2.445 307 A HA 0.296 4.615 4.320 -0.001 0.000 0.242 307 A C -0.396 177.145 177.584 -0.071 0.000 1.075 307 A CA 0.102 52.084 52.037 -0.092 0.000 0.777 307 A CB -0.154 18.788 19.000 -0.096 0.000 1.013 307 A HN 0.936 nan 8.150 nan 0.000 0.493 308 H N -0.763 118.111 119.070 -0.328 0.000 2.990 308 H HA 0.485 5.040 4.556 -0.001 0.000 0.336 308 H C -0.865 174.211 175.328 -0.421 0.000 1.306 308 H CA -0.850 55.021 56.048 -0.294 0.000 1.118 308 H CB 1.077 30.711 29.762 -0.214 0.000 1.856 308 H HN 0.567 nan 8.280 nan 0.000 0.538 309 K N -0.231 120.165 120.400 -0.007 0.000 2.399 309 K HA 0.137 4.456 4.320 -0.001 0.000 0.196 309 K C -0.121 176.724 176.600 0.409 0.000 1.103 309 K CA 0.039 56.428 56.287 0.171 0.000 0.986 309 K CB 0.987 33.590 32.500 0.172 0.000 0.952 309 K HN 0.469 nan 8.250 nan 0.000 0.541 310 E N 1.344 121.763 120.200 0.365 0.000 2.152 310 E HA 0.078 4.427 4.350 -0.001 0.000 0.285 310 E C -1.418 175.532 176.600 0.585 0.000 1.043 310 E CA -0.339 56.283 56.400 0.370 0.000 0.839 310 E CB 0.498 30.316 29.700 0.195 0.000 1.069 310 E HN -0.085 nan 8.360 nan 0.000 0.399 311 F N 3.489 123.675 119.950 0.392 0.000 2.332 311 F HA 0.586 5.112 4.527 -0.001 0.000 0.368 311 F C 0.311 176.144 175.800 0.055 0.000 1.110 311 F CA -0.255 57.940 58.000 0.325 0.000 1.087 311 F CB 0.668 39.934 39.000 0.443 0.000 1.235 311 F HN 0.519 nan 8.300 nan 0.000 0.470 312 G N 5.867 114.498 108.800 -0.282 0.000 2.345 312 G HA2 0.284 4.243 3.960 -0.001 0.000 0.285 312 G HA3 0.284 4.243 3.960 -0.001 0.000 0.285 312 G C -3.357 171.394 174.900 -0.249 0.000 1.297 312 G CA -0.880 43.902 45.100 -0.530 0.000 0.875 312 G HN 0.427 nan 8.290 nan 0.000 0.506 313 P HA 0.634 nan 4.420 nan 0.000 0.288 313 P C -1.004 176.116 177.300 -0.299 0.000 1.267 313 P CA -0.494 62.485 63.100 -0.202 0.000 0.815 313 P CB 0.855 32.525 31.700 -0.051 0.000 0.989 314 F N 1.796 121.626 119.950 -0.201 0.000 2.456 314 F HA 0.091 4.618 4.527 -0.001 0.000 0.358 314 F C 1.449 177.112 175.800 -0.229 0.000 1.095 314 F CA -0.165 57.653 58.000 -0.304 0.000 1.216 314 F CB 0.395 39.189 39.000 -0.342 0.000 1.125 314 F HN 0.354 nan 8.300 nan 0.000 0.549 315 Y N 1.438 121.718 120.300 -0.033 0.000 2.532 315 Y HA 0.489 5.039 4.550 -0.001 0.000 0.283 315 Y C 1.214 177.040 175.900 -0.123 0.000 1.181 315 Y CA -0.879 57.167 58.100 -0.089 0.000 1.256 315 Y CB -0.949 37.439 38.460 -0.120 0.000 1.112 315 Y HN 0.759 nan 8.280 nan 0.000 0.521 316 G N 1.351 110.071 108.800 -0.134 0.000 2.702 316 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.342 316 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.342 316 G C 0.867 175.770 174.900 0.005 0.000 1.258 316 G CA 1.690 46.756 45.100 -0.057 0.000 0.990 316 G HN 1.015 nan 8.290 nan 0.000 0.548 317 S N -1.186 114.622 115.700 0.181 0.000 3.635 317 S HA -0.205 4.264 4.470 -0.001 0.000 0.328 317 S C 0.626 175.617 174.600 0.652 0.000 1.135 317 S CA 1.196 59.606 58.200 0.350 0.000 0.942 317 S CB -1.824 61.580 63.200 0.339 0.000 0.930 317 S HN 1.826 nan 8.310 nan 0.000 0.512 318 S N 1.395 117.400 115.700 0.510 0.000 2.558 318 S HA 0.447 4.916 4.470 -0.001 0.000 0.288 318 S C 0.025 174.962 174.600 0.562 0.000 1.318 318 S CA 0.272 58.804 58.200 0.554 0.000 1.056 318 S CB 0.132 63.532 63.200 0.335 0.000 0.853 318 S HN 0.722 nan 8.310 nan 0.000 0.505 319 Y N -1.290 119.194 120.300 0.307 0.000 2.840 319 Y HA 0.814 5.363 4.550 -0.001 0.000 0.324 319 Y C -1.387 174.610 175.900 0.162 0.000 1.378 319 Y CA -1.514 56.717 58.100 0.218 0.000 1.077 319 Y CB 0.690 39.272 38.460 0.204 0.000 1.361 319 Y HN 0.287 nan 8.280 nan 0.000 0.459 320 V N 1.491 121.573 119.914 0.280 0.000 2.577 320 V HA 0.829 4.949 4.120 -0.001 0.000 0.303 320 V C -0.541 175.694 176.094 0.236 0.000 1.042 320 V CA -0.534 61.854 62.300 0.145 0.000 0.872 320 V CB 1.231 33.190 31.823 0.227 0.000 0.998 320 V HN 1.128 nan 8.190 nan 0.000 0.423 321 A N 3.915 126.769 122.820 0.057 0.000 2.305 321 A HA 0.943 5.262 4.320 -0.001 0.000 0.322 321 A C 0.107 177.587 177.584 -0.173 0.000 1.187 321 A CA -0.146 51.908 52.037 0.029 0.000 0.825 321 A CB 1.272 20.283 19.000 0.019 0.000 1.164 321 A HN 1.300 nan 8.150 nan 0.000 0.498 322 A N 3.370 125.962 122.820 -0.379 0.000 2.306 322 A HA 0.773 5.092 4.320 -0.001 0.000 0.330 322 A C -1.558 175.720 177.584 -0.511 0.000 1.146 322 A CA -1.824 49.775 52.037 -0.729 0.000 0.827 322 A CB 0.492 18.897 19.000 -0.991 0.000 1.178 322 A HN 0.564 nan 8.150 nan 0.000 0.490 323 P HA -0.172 nan 4.420 nan 0.000 0.221 323 P C 0.372 177.610 177.300 -0.104 0.000 1.145 323 P CA 1.503 64.398 63.100 -0.342 0.000 0.795 323 P CB -0.014 31.432 31.700 -0.424 0.000 0.775 324 D N -1.381 118.912 120.400 -0.178 0.000 2.319 324 D HA 0.062 4.701 4.640 -0.001 0.000 0.230 324 D C 1.395 177.814 176.300 0.198 0.000 1.094 324 D CA 0.464 54.390 54.000 -0.124 0.000 0.856 324 D CB -0.739 39.911 40.800 -0.249 0.000 0.915 324 D HN 0.249 nan 8.370 nan 0.000 0.517 325 G N 0.441 109.350 108.800 0.182 0.000 2.195 325 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 325 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 325 G C 0.439 175.416 174.900 0.129 0.000 0.984 325 G CA 0.394 45.604 45.100 0.183 0.000 0.633 325 G HN 0.740 nan 8.290 nan 0.000 0.525 326 S N -0.269 115.511 115.700 0.132 0.000 2.632 326 S HA 0.838 5.307 4.470 -0.001 0.000 0.267 326 S C 0.088 174.846 174.600 0.262 0.000 1.276 326 S CA 0.364 58.701 58.200 0.229 0.000 0.998 326 S CB 1.789 65.193 63.200 0.341 0.000 0.953 326 S HN 1.498 nan 8.310 nan 0.000 0.547 327 R N -0.903 119.839 120.500 0.403 0.000 2.663 327 R HA 0.556 4.895 4.340 -0.001 0.000 0.267 327 R C -1.138 175.410 176.300 0.413 0.000 1.038 327 R CA -0.768 55.607 56.100 0.458 0.000 0.886 327 R CB 0.503 31.001 30.300 0.330 0.000 1.249 327 R HN 0.487 nan 8.270 nan 0.000 0.463 328 T N 2.902 117.680 114.554 0.373 0.000 2.860 328 T HA 0.283 4.632 4.350 -0.001 0.000 0.299 328 T C -2.251 172.357 174.700 -0.154 0.000 1.045 328 T CA -0.862 61.196 62.100 -0.070 0.000 1.071 328 T CB 0.743 69.661 68.868 0.083 0.000 0.985 328 T HN 0.428 nan 8.240 nan 0.000 0.537 329 P HA 0.203 nan 4.420 nan 0.000 0.271 329 P C -0.545 176.780 177.300 0.042 0.000 1.218 329 P CA -0.273 62.655 63.100 -0.287 0.000 0.780 329 P CB 0.417 31.884 31.700 -0.388 0.000 0.901 330 S N 1.438 117.243 115.700 0.176 0.000 2.579 330 S HA 0.162 4.631 4.470 -0.001 0.000 0.275 330 S C 0.715 175.471 174.600 0.259 0.000 1.345 330 S CA -0.401 57.968 58.200 0.281 0.000 1.031 330 S CB -0.145 63.224 63.200 0.280 0.000 0.892 330 S HN 0.257 nan 8.310 nan 0.000 0.529 331 L N 1.695 123.095 121.223 0.294 0.000 2.456 331 L HA 0.175 4.514 4.340 -0.001 0.000 0.246 331 L C 1.265 178.253 176.870 0.197 0.000 1.238 331 L CA -0.313 54.669 54.840 0.237 0.000 0.826 331 L CB 0.133 42.329 42.059 0.229 0.000 1.150 331 L HN 0.698 nan 8.230 nan 0.000 0.514 332 S N -0.021 115.775 115.700 0.160 0.000 2.576 332 S HA 0.033 4.502 4.470 -0.001 0.000 0.272 332 S C 0.971 175.648 174.600 0.129 0.000 1.352 332 S CA -0.251 58.027 58.200 0.131 0.000 1.021 332 S CB 0.591 63.858 63.200 0.110 0.000 0.887 332 S HN 0.626 nan 8.310 nan 0.000 0.542 333 R N 1.002 121.570 120.500 0.113 0.000 2.300 333 R HA 0.178 4.517 4.340 -0.001 0.000 0.199 333 R C -0.087 176.269 176.300 0.094 0.000 0.920 333 R CA 0.689 56.858 56.100 0.115 0.000 1.046 333 R CB -0.263 30.107 30.300 0.116 0.000 0.984 333 R HN 0.779 nan 8.270 nan 0.000 0.493 334 D N -0.125 120.324 120.400 0.082 0.000 2.490 334 D HA 0.041 4.680 4.640 -0.001 0.000 0.246 334 D C 0.123 176.465 176.300 0.070 0.000 1.196 334 D CA -0.204 53.838 54.000 0.070 0.000 0.812 334 D CB 0.160 40.996 40.800 0.060 0.000 1.191 334 D HN -0.029 nan 8.370 nan 0.000 0.531 335 K N 0.774 121.223 120.400 0.081 0.000 2.138 335 K HA 0.276 4.595 4.320 -0.001 0.000 0.263 335 K C -0.828 175.834 176.600 0.104 0.000 0.965 335 K CA -0.605 55.736 56.287 0.090 0.000 0.868 335 K CB 1.201 33.755 32.500 0.090 0.000 1.083 335 K HN -0.282 nan 8.250 nan 0.000 0.443 336 D N 1.205 121.674 120.400 0.115 0.000 2.449 336 D HA 0.231 4.870 4.640 -0.001 0.000 0.236 336 D C 0.017 176.429 176.300 0.187 0.000 1.149 336 D CA 0.744 54.816 54.000 0.121 0.000 0.878 336 D CB 1.266 42.137 40.800 0.119 0.000 1.198 336 D HN 0.681 nan 8.370 nan 0.000 0.446 337 G N -0.062 108.831 108.800 0.155 0.000 2.704 337 G HA2 0.505 4.464 3.960 -0.001 0.000 0.293 337 G HA3 0.505 4.464 3.960 -0.001 0.000 0.293 337 G C -1.927 173.071 174.900 0.164 0.000 1.421 337 G CA -0.712 44.522 45.100 0.223 0.000 0.870 337 G HN 0.375 nan 8.290 nan 0.000 0.492 338 L N 0.799 122.165 121.223 0.238 0.000 2.356 338 L HA 0.835 5.174 4.340 -0.001 0.000 0.277 338 L C -1.370 175.584 176.870 0.141 0.000 0.996 338 L CA -1.036 53.894 54.840 0.150 0.000 0.822 338 L CB 1.759 43.938 42.059 0.199 0.000 1.256 338 L HN 0.480 nan 8.230 nan 0.000 0.413 339 L N 6.572 127.868 121.223 0.123 0.000 2.277 339 L HA 0.601 4.941 4.340 -0.001 0.000 0.284 339 L C -1.112 175.821 176.870 0.106 0.000 1.028 339 L CA -0.200 54.727 54.840 0.144 0.000 0.835 339 L CB 1.439 43.621 42.059 0.205 0.000 1.215 339 L HN 0.448 nan 8.230 nan 0.000 0.425 340 V N 5.783 125.734 119.914 0.063 0.000 2.407 340 V HA 0.543 4.662 4.120 -0.001 0.000 0.278 340 V C -0.324 175.801 176.094 0.053 0.000 1.037 340 V CA -0.511 61.806 62.300 0.029 0.000 0.900 340 V CB 1.584 33.394 31.823 -0.022 0.000 0.983 340 V HN 0.562 nan 8.190 nan 0.000 0.459 341 V N 5.328 125.284 119.914 0.071 0.000 2.577 341 V HA 0.578 4.698 4.120 -0.001 0.000 0.303 341 V C -0.364 175.758 176.094 0.047 0.000 1.042 341 V CA -0.449 61.918 62.300 0.112 0.000 0.872 341 V CB 1.843 33.806 31.823 0.233 0.000 0.998 341 V HN 1.044 nan 8.190 nan 0.000 0.423 342 E N 6.217 126.438 120.200 0.035 0.000 2.283 342 E HA 0.669 5.018 4.350 -0.001 0.000 0.278 342 E C -1.157 175.466 176.600 0.038 0.000 1.027 342 E CA -0.645 55.756 56.400 0.003 0.000 0.843 342 E CB 1.519 31.212 29.700 -0.011 0.000 1.062 342 E HN 0.808 nan 8.360 nan 0.000 0.401 343 L N 1.314 122.514 121.223 -0.039 0.000 2.465 343 L HA 0.604 4.943 4.340 -0.001 0.000 0.257 343 L C -1.169 175.665 176.870 -0.061 0.000 0.988 343 L CA -1.085 53.713 54.840 -0.071 0.000 0.827 343 L CB 1.928 43.697 42.059 -0.484 0.000 1.397 343 L HN 0.324 nan 8.230 nan 0.000 0.410 344 D N 1.453 121.878 120.400 0.042 0.000 2.373 344 D HA 0.368 5.008 4.640 -0.001 0.000 0.227 344 D C 0.715 177.088 176.300 0.120 0.000 1.091 344 D CA -0.115 53.925 54.000 0.066 0.000 0.840 344 D CB 1.461 42.312 40.800 0.085 0.000 1.060 344 D HN 0.768 nan 8.370 nan 0.000 0.502 345 L N 3.332 124.604 121.223 0.082 0.000 2.549 345 L HA -0.121 4.219 4.340 -0.001 0.000 0.230 345 L C 1.495 178.471 176.870 0.177 0.000 1.162 345 L CA 0.394 55.328 54.840 0.157 0.000 0.834 345 L CB -0.195 41.924 42.059 0.099 0.000 0.947 345 L HN 0.320 nan 8.230 nan 0.000 0.452 346 N N -0.333 118.442 118.700 0.124 0.000 2.459 346 N HA -0.117 4.622 4.740 -0.001 0.000 0.181 346 N C 1.677 177.229 175.510 0.070 0.000 1.046 346 N CA 0.544 53.644 53.050 0.083 0.000 0.904 346 N CB -0.075 38.444 38.487 0.053 0.000 0.964 346 N HN 0.200 nan 8.380 nan 0.000 0.444 347 L N 0.537 121.827 121.223 0.111 0.000 2.131 347 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 347 L C 1.837 178.683 176.870 -0.040 0.000 1.092 347 L CA 1.263 56.121 54.840 0.031 0.000 0.759 347 L CB -0.512 41.585 42.059 0.063 0.000 0.903 347 L HN 0.148 nan 8.230 nan 0.000 0.435 348 C N -0.831 118.480 119.300 0.018 0.000 2.413 348 C HA -0.188 4.271 4.460 -0.001 0.000 0.277 348 C C 2.877 177.857 174.990 -0.018 0.000 1.228 348 C CA 1.207 60.217 59.018 -0.013 0.000 1.731 348 C CB -1.111 26.677 27.740 0.080 0.000 2.042 348 C HN 0.592 nan 8.230 nan 0.000 0.468 349 R N 0.738 121.243 120.500 0.009 0.000 2.081 349 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 349 R C 2.249 178.532 176.300 -0.028 0.000 1.131 349 R CA 1.646 57.746 56.100 0.000 0.000 0.960 349 R CB -0.364 29.944 30.300 0.014 0.000 0.856 349 R HN 0.632 nan 8.270 nan 0.000 0.436 350 Q N -0.274 119.498 119.800 -0.046 0.000 2.096 350 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 350 Q C 2.135 178.063 176.000 -0.121 0.000 0.982 350 Q CA 1.834 57.590 55.803 -0.079 0.000 0.850 350 Q CB 0.073 28.750 28.738 -0.100 0.000 0.901 350 Q HN 0.220 nan 8.270 nan 0.000 0.422 351 V N 0.941 120.754 119.914 -0.168 0.000 2.453 351 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 351 V C 2.003 178.009 176.094 -0.146 0.000 1.048 351 V CA 1.580 63.727 62.300 -0.255 0.000 1.049 351 V CB -0.381 31.262 31.823 -0.300 0.000 0.672 351 V HN 0.274 nan 8.190 nan 0.000 0.457 352 K N 0.027 120.378 120.400 -0.082 0.000 2.032 352 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 352 K C 1.917 178.494 176.600 -0.037 0.000 1.048 352 K CA 1.909 58.168 56.287 -0.047 0.000 0.927 352 K CB -0.315 32.177 32.500 -0.013 0.000 0.712 352 K HN 0.429 nan 8.250 nan 0.000 0.441 353 D N -0.077 120.311 120.400 -0.020 0.000 2.178 353 D HA -0.143 4.496 4.640 -0.001 0.000 0.202 353 D C 1.589 177.899 176.300 0.017 0.000 0.974 353 D CA 0.881 54.881 54.000 0.000 0.000 0.841 353 D CB -0.123 40.682 40.800 0.010 0.000 0.953 353 D HN 0.084 nan 8.370 nan 0.000 0.478 354 F N -0.368 119.485 119.950 -0.162 0.000 2.147 354 F HA -0.054 4.473 4.527 -0.001 0.000 0.291 354 F C 1.838 177.574 175.800 -0.107 0.000 1.093 354 F CA 0.938 58.827 58.000 -0.185 0.000 1.263 354 F CB -0.162 38.636 39.000 -0.335 0.000 1.036 354 F HN -0.088 nan 8.300 nan 0.000 0.481 355 W N 0.783 121.875 121.300 -0.347 0.000 2.476 355 W HA 0.251 4.910 4.660 -0.001 0.000 0.281 355 W C 1.881 178.082 176.519 -0.530 0.000 1.230 355 W CA 1.468 58.431 57.345 -0.637 0.000 1.287 355 W CB -1.296 27.549 29.460 -1.024 0.000 1.108 355 W HN 0.317 nan 8.180 nan 0.000 0.567 356 G N -0.186 108.527 108.800 -0.144 0.000 2.198 356 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.257 356 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.257 356 G C 0.736 175.704 174.900 0.113 0.000 1.042 356 G CA 0.192 45.274 45.100 -0.029 0.000 0.791 356 G HN 0.341 nan 8.290 nan 0.000 0.502 357 F N -0.135 119.830 119.950 0.024 0.000 2.186 357 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 357 F C 2.875 178.650 175.800 -0.042 0.000 1.090 357 F CA 1.046 59.026 58.000 -0.032 0.000 1.307 357 F CB -0.133 38.837 39.000 -0.050 0.000 1.019 357 F HN 0.153 nan 8.300 nan 0.000 0.489 358 R N 0.054 120.648 120.500 0.157 0.000 2.119 358 R HA -0.077 4.262 4.340 -0.001 0.000 0.222 358 R C 2.090 178.421 176.300 0.051 0.000 1.088 358 R CA 0.618 56.762 56.100 0.073 0.000 0.984 358 R CB -0.949 29.381 30.300 0.049 0.000 0.884 358 R HN 0.376 nan 8.270 nan 0.000 0.447 359 M N 1.415 121.046 119.600 0.053 0.000 2.144 359 M HA -0.139 4.340 4.480 -0.001 0.000 0.260 359 M C 1.003 177.325 176.300 0.037 0.000 1.067 359 M CA 2.224 57.545 55.300 0.035 0.000 1.095 359 M CB -0.123 32.493 32.600 0.027 0.000 1.365 359 M HN 0.169 nan 8.290 nan 0.000 0.406 360 T N -3.410 111.177 114.554 0.055 0.000 3.176 360 T HA 0.167 4.516 4.350 -0.001 0.000 0.263 360 T C 1.089 175.808 174.700 0.032 0.000 1.021 360 T CA -0.337 61.790 62.100 0.044 0.000 0.905 360 T CB 0.219 69.119 68.868 0.054 0.000 1.057 360 T HN 0.429 nan 8.240 nan 0.000 0.558 361 Q N 1.321 121.133 119.800 0.020 0.000 2.230 361 Q HA 0.108 4.447 4.340 -0.001 0.000 0.202 361 Q C 0.452 176.489 176.000 0.061 0.000 0.963 361 Q CA 0.317 56.110 55.803 -0.016 0.000 0.866 361 Q CB -0.004 28.705 28.738 -0.049 0.000 0.931 361 Q HN 0.398 nan 8.270 nan 0.000 0.452 362 R N -0.583 119.964 120.500 0.078 0.000 3.423 362 R HA -0.173 4.166 4.340 -0.001 0.000 0.271 362 R C 1.034 177.427 176.300 0.155 0.000 1.093 362 R CA 0.476 56.641 56.100 0.108 0.000 0.730 362 R CB -2.676 27.704 30.300 0.133 0.000 1.190 362 R HN 0.280 nan 8.270 nan 0.000 0.437 363 V N -2.335 117.626 119.914 0.078 0.000 2.370 363 V HA -0.214 3.906 4.120 -0.001 0.000 0.252 363 V C -0.480 175.621 176.094 0.012 0.000 1.068 363 V CA 1.847 64.172 62.300 0.042 0.000 1.061 363 V CB -1.241 30.577 31.823 -0.008 0.000 0.656 363 V HN 0.215 nan 8.190 nan 0.000 0.455 364 P HA -0.118 nan 4.420 nan 0.000 0.216 364 P C 2.043 179.297 177.300 -0.077 0.000 1.153 364 P CA 1.266 64.346 63.100 -0.035 0.000 0.848 364 P CB -0.149 31.534 31.700 -0.028 0.000 0.787 365 L N -1.429 119.726 121.223 -0.113 0.000 2.012 365 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 365 L C 2.209 178.853 176.870 -0.376 0.000 1.073 365 L CA 1.962 56.651 54.840 -0.252 0.000 0.748 365 L CB -1.464 40.381 42.059 -0.357 0.000 0.891 365 L HN -0.073 nan 8.230 nan 0.000 0.431 366 Y N -0.325 119.816 120.300 -0.265 0.000 2.314 366 Y HA -0.046 4.503 4.550 -0.001 0.000 0.293 366 Y C 2.553 178.115 175.900 -0.564 0.000 1.129 366 Y CA 1.152 58.938 58.100 -0.523 0.000 1.201 366 Y CB -0.746 37.328 38.460 -0.644 0.000 0.999 366 Y HN 0.334 nan 8.280 nan 0.000 0.541 367 A N -0.017 122.698 122.820 -0.174 0.000 1.933 367 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 367 A C 2.048 179.607 177.584 -0.041 0.000 1.175 367 A CA 2.034 54.020 52.037 -0.084 0.000 0.628 367 A CB -0.495 18.482 19.000 -0.038 0.000 0.814 367 A HN 0.381 nan 8.150 nan 0.000 0.444 368 E N 0.308 120.465 120.200 -0.072 0.000 2.072 368 E HA -0.062 4.287 4.350 -0.001 0.000 0.190 368 E C 2.186 178.773 176.600 -0.021 0.000 0.982 368 E CA 1.536 57.912 56.400 -0.040 0.000 0.803 368 E CB -0.298 29.370 29.700 -0.054 0.000 0.755 368 E HN 0.498 nan 8.360 nan 0.000 0.453 369 S N -0.154 115.507 115.700 -0.065 0.000 2.368 369 S HA -0.061 4.408 4.470 -0.001 0.000 0.225 369 S C 1.843 176.548 174.600 0.173 0.000 1.030 369 S CA 1.007 59.214 58.200 0.012 0.000 0.999 369 S CB -0.484 62.678 63.200 -0.062 0.000 0.844 369 S HN 0.344 nan 8.310 nan 0.000 0.459 370 F N 1.605 121.532 119.950 -0.038 0.000 2.234 370 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 370 F C 2.573 178.310 175.800 -0.104 0.000 1.087 370 F CA 0.531 58.493 58.000 -0.063 0.000 1.340 370 F CB -0.076 38.920 39.000 -0.006 0.000 1.031 370 F HN 0.177 nan 8.300 nan 0.000 0.500 371 K N 0.879 121.349 120.400 0.115 0.000 2.001 371 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 371 K C 2.103 178.689 176.600 -0.023 0.000 1.048 371 K CA 1.090 57.399 56.287 0.036 0.000 0.932 371 K CB 0.042 32.564 32.500 0.036 0.000 0.715 371 K HN -0.022 nan 8.250 nan 0.000 0.437 372 K N 0.332 120.719 120.400 -0.022 0.000 2.063 372 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 372 K C 2.060 178.490 176.600 -0.283 0.000 1.048 372 K CA 1.380 57.654 56.287 -0.021 0.000 0.928 372 K CB -0.465 32.084 32.500 0.082 0.000 0.713 372 K HN 0.243 nan 8.250 nan 0.000 0.442 373 A N 1.530 123.997 122.820 -0.588 0.000 2.019 373 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 373 A C 2.215 179.298 177.584 -0.835 0.000 1.164 373 A CA 2.075 53.262 52.037 -1.415 0.000 0.644 373 A CB -0.427 18.088 19.000 -0.808 0.000 0.805 373 A HN 0.437 nan 8.150 nan 0.000 0.449 374 S N -0.701 114.776 115.700 -0.370 0.000 2.524 374 S HA 0.116 4.586 4.470 -0.001 0.000 0.216 374 S C 0.461 174.982 174.600 -0.131 0.000 0.987 374 S CA -0.225 57.851 58.200 -0.207 0.000 0.909 374 S CB -0.113 63.013 63.200 -0.122 0.000 0.781 374 S HN 0.602 nan 8.310 nan 0.000 0.521 375 E N 0.944 121.103 120.200 -0.068 0.000 2.373 375 E HA 0.186 4.536 4.350 -0.001 0.000 0.263 375 E C 0.651 177.312 176.600 0.103 0.000 1.073 375 E CA -0.344 56.091 56.400 0.058 0.000 0.894 375 E CB 0.405 30.171 29.700 0.110 0.000 1.008 375 E HN 0.403 nan 8.360 nan 0.000 0.420 376 H N 1.846 120.964 119.070 0.079 0.000 2.290 376 H HA -0.097 4.458 4.556 -0.001 0.000 0.298 376 H C 1.503 176.898 175.328 0.112 0.000 1.087 376 H CA 1.330 57.429 56.048 0.085 0.000 1.291 376 H CB -0.001 29.794 29.762 0.056 0.000 1.369 376 H HN 0.626 nan 8.280 nan 0.000 0.492 377 G N 0.695 109.640 108.800 0.241 0.000 3.474 377 G HA2 0.047 4.007 3.960 -0.001 0.000 0.269 377 G HA3 0.047 4.007 3.960 -0.001 0.000 0.269 377 G C -0.182 174.820 174.900 0.171 0.000 1.339 377 G CA -0.453 44.743 45.100 0.160 0.000 1.258 377 G HN 0.101 nan 8.290 nan 0.000 0.560 378 F N 1.391 121.369 119.950 0.046 0.000 2.504 378 F HA 0.453 4.980 4.527 -0.001 0.000 0.369 378 F C 0.248 176.063 175.800 0.025 0.000 1.082 378 F CA -0.979 57.040 58.000 0.032 0.000 1.216 378 F CB 0.717 39.731 39.000 0.022 0.000 1.108 378 F HN -0.105 nan 8.300 nan 0.000 0.554 379 K N 7.946 128.044 120.400 -0.504 0.000 2.425 379 K HA 0.378 4.698 4.320 -0.001 0.000 0.259 379 K C -2.392 173.737 176.600 -0.786 0.000 0.978 379 K CA -1.764 54.177 56.287 -0.576 0.000 0.883 379 K CB 1.137 33.501 32.500 -0.227 0.000 1.110 379 K HN 0.416 nan 8.250 nan 0.000 0.436 380 P HA -0.129 nan 4.420 nan 0.000 0.266 380 P C -0.721 176.467 177.300 -0.186 0.000 1.193 380 P CA -0.111 62.691 63.100 -0.496 0.000 0.770 380 P CB 0.496 32.026 31.700 -0.284 0.000 0.836 381 Q N 2.423 122.200 119.800 -0.038 0.000 2.513 381 Q HA 0.190 4.529 4.340 -0.001 0.000 0.227 381 Q C -0.681 175.310 176.000 -0.015 0.000 1.257 381 Q CA 0.068 55.866 55.803 -0.008 0.000 0.915 381 Q CB -0.550 28.211 28.738 0.039 0.000 1.507 381 Q HN 0.433 nan 8.270 nan 0.000 0.543 382 I N 4.273 124.821 120.570 -0.037 0.000 2.378 382 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 382 I C -0.308 175.796 176.117 -0.023 0.000 0.992 382 I CA -0.736 60.546 61.300 -0.029 0.000 1.154 382 I CB 1.688 39.663 38.000 -0.042 0.000 1.315 382 I HN 0.398 nan 8.210 nan 0.000 0.448 383 I N 6.925 127.486 120.570 -0.015 0.000 2.312 383 I HA 0.313 4.482 4.170 -0.001 0.000 0.290 383 I C 0.049 176.158 176.117 -0.013 0.000 1.008 383 I CA -0.547 60.746 61.300 -0.013 0.000 1.226 383 I CB 0.876 38.871 38.000 -0.009 0.000 1.371 383 I HN 0.488 nan 8.210 nan 0.000 0.468 384 K N 4.218 124.609 120.400 -0.014 0.000 2.106 384 K HA 0.306 4.625 4.320 -0.001 0.000 0.246 384 K C -0.209 176.385 176.600 -0.010 0.000 0.987 384 K CA -0.756 55.523 56.287 -0.013 0.000 0.904 384 K CB 1.213 33.704 32.500 -0.015 0.000 1.071 384 K HN 0.460 nan 8.250 nan 0.000 0.453 385 E N 0.960 121.154 120.200 -0.009 0.000 2.299 385 E HA 0.010 4.360 4.350 -0.001 0.000 0.272 385 E C -0.591 176.004 176.600 -0.008 0.000 1.043 385 E CA 0.001 56.396 56.400 -0.008 0.000 0.895 385 E CB 0.741 30.437 29.700 -0.007 0.000 1.011 385 E HN 0.336 nan 8.360 nan 0.000 0.432 386 T N 0.000 114.550 114.554 -0.007 0.000 3.816 386 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 386 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 386 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 386 T HN 0.000 nan 8.240 nan 0.000 0.658