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 2dgl_1_C DATA FIRST_RESID 3 DATA SEQUENCE KKQVTDLRSE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DATA SEQUENCE DGNARQNLAT FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN DATA SEQUENCE MVADLWHAPA PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DATA SEQUENCE DKPNLVCGPV QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT DATA SEQUENCE IGVVPTFGVT YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP DATA SEQUENCE FVAPDIVWDF RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN DATA SEQUENCE VDYLGGQIGT FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY DATA SEQUENCE LADEIAKLGP YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR DATA SEQUENCE GWQVPAFTLG GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP DATA SEQUENCE K 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.007 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 4 K N 1.624 122.020 120.400 -0.008 0.000 2.214 4 K HA 0.112 4.432 4.320 -0.000 0.000 0.201 4 K C 1.766 178.359 176.600 -0.012 0.000 1.049 4 K CA 0.673 56.954 56.287 -0.009 0.000 0.978 4 K CB 0.381 32.876 32.500 -0.008 0.000 0.842 4 K HN 0.039 nan 8.250 nan 0.000 0.474 5 Q N 0.274 120.066 119.800 -0.014 0.000 2.170 5 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 5 Q C 1.811 177.801 176.000 -0.018 0.000 0.976 5 Q CA 1.437 57.228 55.803 -0.019 0.000 0.858 5 Q CB 0.267 28.994 28.738 -0.020 0.000 0.907 5 Q HN 0.160 nan 8.270 nan 0.000 0.433 6 V N -0.556 119.350 119.914 -0.013 0.000 2.488 6 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 6 V C 2.056 178.143 176.094 -0.011 0.000 1.046 6 V CA 1.866 64.159 62.300 -0.012 0.000 1.053 6 V CB -0.725 31.093 31.823 -0.009 0.000 0.679 6 V HN 0.340 nan 8.190 nan 0.000 0.458 7 T N 0.107 114.655 114.554 -0.010 0.000 2.737 7 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 7 T C 1.622 176.316 174.700 -0.010 0.000 1.038 7 T CA 1.925 64.019 62.100 -0.009 0.000 1.144 7 T CB -0.360 68.504 68.868 -0.007 0.000 0.866 7 T HN 0.446 nan 8.240 nan 0.000 0.434 8 D N 0.464 120.856 120.400 -0.013 0.000 2.224 8 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 8 D C 1.826 178.115 176.300 -0.018 0.000 0.965 8 D CA 0.231 54.222 54.000 -0.016 0.000 0.852 8 D CB -0.240 40.549 40.800 -0.020 0.000 0.947 8 D HN 0.119 nan 8.370 nan 0.000 0.494 9 L N 0.644 121.855 121.223 -0.019 0.000 2.072 9 L HA 0.006 4.345 4.340 -0.000 0.000 0.205 9 L C 2.128 178.988 176.870 -0.016 0.000 1.079 9 L CA 1.513 56.341 54.840 -0.020 0.000 0.752 9 L CB -0.390 41.658 42.059 -0.020 0.000 0.906 9 L HN -0.154 nan 8.230 nan 0.000 0.436 10 R N -1.170 119.322 120.500 -0.013 0.000 2.127 10 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 10 R C 2.085 178.379 176.300 -0.010 0.000 1.134 10 R CA 1.670 57.764 56.100 -0.011 0.000 0.975 10 R CB -0.139 30.156 30.300 -0.008 0.000 0.865 10 R HN 0.424 nan 8.270 nan 0.000 0.447 11 S N 0.622 116.315 115.700 -0.010 0.000 2.357 11 S HA -0.077 4.392 4.470 -0.000 0.000 0.221 11 S C 1.506 176.099 174.600 -0.012 0.000 1.031 11 S CA 0.824 59.019 58.200 -0.009 0.000 0.982 11 S CB -0.161 63.035 63.200 -0.008 0.000 0.853 11 S HN 0.352 nan 8.310 nan 0.000 0.458 12 E N 0.925 121.116 120.200 -0.016 0.000 2.136 12 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 12 E C 2.012 178.601 176.600 -0.019 0.000 1.019 12 E CA 1.014 57.403 56.400 -0.019 0.000 0.819 12 E CB -0.415 29.272 29.700 -0.022 0.000 0.739 12 E HN 0.343 nan 8.360 nan 0.000 0.458 13 L N 0.171 121.384 121.223 -0.017 0.000 2.034 13 L HA -0.077 4.262 4.340 -0.000 0.000 0.203 13 L C 2.251 179.111 176.870 -0.016 0.000 1.074 13 L CA 1.538 56.368 54.840 -0.016 0.000 0.748 13 L CB -0.519 41.532 42.059 -0.014 0.000 0.905 13 L HN 0.046 nan 8.230 nan 0.000 0.439 14 L N -0.779 120.437 121.223 -0.012 0.000 2.375 14 L HA 0.060 4.400 4.340 -0.000 0.000 0.215 14 L C 0.350 177.214 176.870 -0.008 0.000 1.108 14 L CA -0.346 54.488 54.840 -0.010 0.000 0.830 14 L CB -0.656 41.399 42.059 -0.007 0.000 0.959 14 L HN 0.197 nan 8.230 nan 0.000 0.457 15 D N 0.744 121.139 120.400 -0.009 0.000 2.443 15 D HA -0.046 4.593 4.640 -0.000 0.000 0.234 15 D C 0.525 176.819 176.300 -0.009 0.000 1.172 15 D CA 0.361 54.358 54.000 -0.005 0.000 0.878 15 D CB 0.695 41.492 40.800 -0.005 0.000 1.204 15 D HN -0.055 nan 8.370 nan 0.000 0.453 16 S N 0.579 116.281 115.700 0.002 0.000 2.617 16 S HA 0.064 4.534 4.470 -0.000 0.000 0.259 16 S C 1.307 175.883 174.600 -0.040 0.000 1.301 16 S CA -0.337 57.863 58.200 0.001 0.000 0.984 16 S CB 0.943 64.169 63.200 0.044 0.000 0.954 16 S HN 0.508 nan 8.310 nan 0.000 0.572 17 R N 0.271 120.708 120.500 -0.104 0.000 2.070 17 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 17 R C 1.720 177.838 176.300 -0.305 0.000 1.138 17 R CA 2.166 58.099 56.100 -0.278 0.000 0.936 17 R CB -0.569 29.433 30.300 -0.496 0.000 0.839 17 R HN 0.731 nan 8.270 nan 0.000 0.429 18 F N -0.353 119.606 119.950 0.016 0.000 2.615 18 F HA 0.216 4.743 4.527 -0.000 0.000 0.297 18 F C 2.159 177.963 175.800 0.006 0.000 1.124 18 F CA 0.885 58.892 58.000 0.011 0.000 1.451 18 F CB -0.287 38.719 39.000 0.011 0.000 1.103 18 F HN 0.234 nan 8.300 nan 0.000 0.569 19 G N -0.088 108.796 108.800 0.139 0.000 2.464 19 G HA2 0.132 4.092 3.960 -0.000 0.000 0.217 19 G HA3 0.132 4.092 3.960 -0.000 0.000 0.217 19 G C 0.989 175.917 174.900 0.048 0.000 1.138 19 G CA 0.380 45.531 45.100 0.085 0.000 0.793 19 G HN 0.390 nan 8.290 nan 0.000 0.539 20 A N 0.190 123.023 122.820 0.022 0.000 2.586 20 A HA 0.223 4.543 4.320 -0.000 0.000 0.231 20 A C 1.542 179.134 177.584 0.013 0.000 1.055 20 A CA 0.850 52.888 52.037 0.002 0.000 0.756 20 A CB 0.258 19.242 19.000 -0.027 0.000 0.988 20 A HN 0.361 nan 8.150 nan 0.000 0.509 21 K N 0.792 121.195 120.400 0.005 0.000 2.155 21 K HA -0.080 4.239 4.320 -0.000 0.000 0.203 21 K C 1.787 178.391 176.600 0.006 0.000 1.052 21 K CA 1.459 57.750 56.287 0.007 0.000 0.948 21 K CB -0.117 32.384 32.500 0.000 0.000 0.728 21 K HN 0.720 nan 8.250 nan 0.000 0.448 22 S N 0.948 116.647 115.700 -0.002 0.000 2.442 22 S HA -0.112 4.358 4.470 -0.000 0.000 0.236 22 S C 1.554 176.157 174.600 0.004 0.000 1.007 22 S CA 0.865 59.064 58.200 -0.003 0.000 0.965 22 S CB -0.091 63.102 63.200 -0.012 0.000 0.773 22 S HN 0.371 nan 8.310 nan 0.000 0.504 23 I N 1.935 122.512 120.570 0.012 0.000 3.891 23 I HA 0.073 4.243 4.170 -0.000 0.000 0.331 23 I C 1.420 177.570 176.117 0.055 0.000 1.406 23 I CA 0.008 61.329 61.300 0.035 0.000 1.139 23 I CB 0.058 38.083 38.000 0.043 0.000 1.056 23 I HN 0.284 nan 8.210 nan 0.000 0.399 24 S N -1.289 114.434 115.700 0.037 0.000 2.575 24 S HA 0.086 4.556 4.470 -0.000 0.000 0.215 24 S C 0.855 175.470 174.600 0.025 0.000 0.966 24 S CA 0.112 58.333 58.200 0.035 0.000 0.911 24 S CB -0.432 62.784 63.200 0.027 0.000 0.780 24 S HN 0.438 nan 8.310 nan 0.000 0.514 25 T N -0.471 114.096 114.554 0.021 0.000 2.930 25 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 25 T C -0.085 174.622 174.700 0.012 0.000 1.052 25 T CA -1.049 61.059 62.100 0.014 0.000 1.017 25 T CB 0.878 69.752 68.868 0.011 0.000 1.137 25 T HN 0.189 nan 8.240 nan 0.000 0.511 26 I N 1.634 122.208 120.570 0.006 0.000 2.696 26 I HA 0.420 4.590 4.170 -0.000 0.000 0.284 26 I C 1.278 177.392 176.117 -0.006 0.000 1.129 26 I CA -0.774 60.527 61.300 0.001 0.000 1.410 26 I CB 0.599 38.599 38.000 -0.001 0.000 1.399 26 I HN 0.933 nan 8.210 nan 0.000 0.579 27 A N 4.434 127.246 122.820 -0.013 0.000 2.498 27 A HA 0.096 4.416 4.320 -0.000 0.000 0.239 27 A C 0.112 177.679 177.584 -0.029 0.000 1.068 27 A CA -0.191 51.831 52.037 -0.025 0.000 0.766 27 A CB 0.161 19.140 19.000 -0.035 0.000 1.003 27 A HN 0.714 nan 8.150 nan 0.000 0.497 28 E N 0.687 120.864 120.200 -0.039 0.000 2.384 28 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 28 E C 0.758 177.330 176.600 -0.046 0.000 1.012 28 E CA 1.000 57.376 56.400 -0.040 0.000 0.901 28 E CB 0.488 30.155 29.700 -0.055 0.000 0.967 28 E HN 0.685 nan 8.360 nan 0.000 0.435 29 S N 2.311 117.992 115.700 -0.033 0.000 2.820 29 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 29 S C 0.691 175.280 174.600 -0.018 0.000 1.043 29 S CA -0.526 57.656 58.200 -0.030 0.000 1.245 29 S CB 0.266 63.451 63.200 -0.025 0.000 1.187 29 S HN 0.291 nan 8.310 nan 0.000 0.673 30 K N 1.314 121.707 120.400 -0.011 0.000 2.403 30 K HA 0.463 4.783 4.320 -0.000 0.000 0.199 30 K C 0.349 176.959 176.600 0.017 0.000 1.199 30 K CA 0.501 56.789 56.287 0.002 0.000 0.924 30 K CB 0.572 33.075 32.500 0.004 0.000 1.137 30 K HN 0.352 nan 8.250 nan 0.000 0.510 31 R N -0.834 119.678 120.500 0.020 0.000 2.837 31 R HA 0.326 4.666 4.340 -0.000 0.000 0.271 31 R C -0.985 175.359 176.300 0.073 0.000 0.993 31 R CA -0.992 55.142 56.100 0.057 0.000 0.931 31 R CB 0.990 31.321 30.300 0.052 0.000 1.206 31 R HN -0.132 nan 8.270 nan 0.000 0.474 32 F N 2.966 122.904 119.950 -0.020 0.000 2.578 32 F HA 0.128 4.655 4.527 -0.000 0.000 0.381 32 F C -1.550 174.233 175.800 -0.028 0.000 1.069 32 F CA -1.059 56.928 58.000 -0.023 0.000 1.231 32 F CB 0.358 39.342 39.000 -0.026 0.000 1.086 32 F HN 0.281 nan 8.300 nan 0.000 0.564 33 P HA -0.100 nan 4.420 nan 0.000 0.266 33 P C 0.304 177.635 177.300 0.052 0.000 1.186 33 P CA -0.038 63.023 63.100 -0.065 0.000 0.767 33 P CB 0.628 32.225 31.700 -0.172 0.000 0.820 34 L N 2.465 123.686 121.223 -0.004 0.000 2.145 34 L HA 0.104 4.444 4.340 -0.000 0.000 0.201 34 L C 0.817 177.531 176.870 -0.259 0.000 1.075 34 L CA 1.603 56.368 54.840 -0.126 0.000 0.773 34 L CB -0.453 41.477 42.059 -0.216 0.000 0.936 34 L HN 0.381 nan 8.230 nan 0.000 0.451 35 H N 0.109 119.202 119.070 0.038 0.000 2.676 35 H HA 0.375 4.931 4.556 -0.000 0.000 0.352 35 H C -0.522 174.817 175.328 0.017 0.000 1.193 35 H CA -0.616 55.449 56.048 0.028 0.000 1.243 35 H CB 0.960 30.732 29.762 0.017 0.000 1.751 35 H HN 0.266 nan 8.280 nan 0.000 0.567 36 E N 1.280 121.580 120.200 0.167 0.000 2.314 36 E HA 0.459 4.809 4.350 -0.000 0.000 0.262 36 E C -0.151 176.486 176.600 0.061 0.000 1.093 36 E CA -0.678 55.772 56.400 0.082 0.000 0.908 36 E CB 1.694 31.433 29.700 0.064 0.000 1.091 36 E HN 0.525 nan 8.360 nan 0.000 0.425 37 M N -0.763 118.854 119.600 0.029 0.000 2.716 37 M HA 0.502 4.982 4.480 -0.000 0.000 0.278 37 M C -0.832 175.469 176.300 0.002 0.000 1.281 37 M CA -1.177 54.130 55.300 0.013 0.000 0.814 37 M CB 1.843 34.448 32.600 0.008 0.000 1.719 37 M HN 0.223 nan 8.290 nan 0.000 0.457 38 R N 2.519 123.014 120.500 -0.008 0.000 2.480 38 R HA -0.026 4.314 4.340 -0.000 0.000 0.303 38 R C 0.879 177.173 176.300 -0.009 0.000 0.985 38 R CA 0.676 56.767 56.100 -0.015 0.000 1.051 38 R CB 0.094 30.379 30.300 -0.026 0.000 0.935 38 R HN 0.818 nan 8.270 nan 0.000 0.410 39 D N 3.738 124.133 120.400 -0.008 0.000 2.133 39 D HA -0.265 4.374 4.640 -0.000 0.000 0.195 39 D C 0.766 177.081 176.300 0.025 0.000 0.997 39 D CA 1.749 55.751 54.000 0.004 0.000 0.840 39 D CB -0.041 40.749 40.800 -0.016 0.000 0.947 39 D HN 0.632 nan 8.370 nan 0.000 0.452 40 D N 1.598 121.996 120.400 -0.003 0.000 2.144 40 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 40 D C 2.367 178.685 176.300 0.030 0.000 0.984 40 D CA 0.773 54.781 54.000 0.012 0.000 0.834 40 D CB -0.705 40.069 40.800 -0.042 0.000 0.955 40 D HN 0.307 nan 8.370 nan 0.000 0.465 41 V N 1.681 121.581 119.914 -0.023 0.000 2.270 41 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 41 V C 2.989 179.072 176.094 -0.018 0.000 1.043 41 V CA 1.877 64.143 62.300 -0.055 0.000 1.014 41 V CB -1.099 30.692 31.823 -0.055 0.000 0.645 41 V HN 0.380 nan 8.190 nan 0.000 0.447 42 A N -0.125 122.699 122.820 0.007 0.000 1.892 42 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 42 A C 2.140 179.735 177.584 0.019 0.000 1.188 42 A CA 2.413 54.453 52.037 0.005 0.000 0.631 42 A CB -0.823 18.184 19.000 0.012 0.000 0.822 42 A HN 0.558 nan 8.150 nan 0.000 0.447 43 F N 0.441 120.350 119.950 -0.067 0.000 2.075 43 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 43 F C 2.419 178.180 175.800 -0.066 0.000 1.113 43 F CA 2.421 60.381 58.000 -0.067 0.000 1.218 43 F CB -0.593 38.368 39.000 -0.065 0.000 0.984 43 F HN 0.296 nan 8.300 nan 0.000 0.472 44 Q N 1.085 120.840 119.800 -0.076 0.000 2.045 44 Q HA -0.227 4.112 4.340 -0.000 0.000 0.206 44 Q C 2.167 178.061 176.000 -0.176 0.000 0.991 44 Q CA 2.632 58.341 55.803 -0.157 0.000 0.851 44 Q CB -0.787 27.888 28.738 -0.104 0.000 0.911 44 Q HN 0.672 nan 8.270 nan 0.000 0.418 45 I N -0.383 120.121 120.570 -0.110 0.000 2.091 45 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 45 I C 2.207 178.236 176.117 -0.146 0.000 1.061 45 I CA 1.562 62.817 61.300 -0.075 0.000 1.317 45 I CB -0.376 37.593 38.000 -0.052 0.000 1.031 45 I HN 0.272 nan 8.210 nan 0.000 0.401 46 I N 0.565 121.011 120.570 -0.207 0.000 2.163 46 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 46 I C 2.342 178.249 176.117 -0.349 0.000 1.085 46 I CA 1.911 63.068 61.300 -0.239 0.000 1.347 46 I CB -0.606 37.263 38.000 -0.218 0.000 1.044 46 I HN 0.354 nan 8.210 nan 0.000 0.408 47 N N 1.132 119.495 118.700 -0.561 0.000 2.061 47 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 47 N C 1.474 176.624 175.510 -0.600 0.000 1.030 47 N CA 2.099 54.756 53.050 -0.655 0.000 0.856 47 N CB -0.079 37.880 38.487 -0.880 0.000 1.023 47 N HN 0.230 nan 8.380 nan 0.000 0.424 48 D N 0.179 120.368 120.400 -0.351 0.000 2.117 48 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 48 D C 1.675 177.925 176.300 -0.084 0.000 0.982 48 D CA 0.852 54.778 54.000 -0.123 0.000 0.828 48 D CB -0.372 40.504 40.800 0.127 0.000 0.967 48 D HN 0.529 nan 8.370 nan 0.000 0.464 49 E N 0.492 120.622 120.200 -0.116 0.000 2.085 49 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 49 E C 2.320 178.860 176.600 -0.100 0.000 0.994 49 E CA 0.452 56.808 56.400 -0.074 0.000 0.801 49 E CB -0.185 29.465 29.700 -0.084 0.000 0.743 49 E HN 0.303 nan 8.360 nan 0.000 0.453 50 L N 0.266 121.363 121.223 -0.208 0.000 2.349 50 L HA -0.201 4.139 4.340 -0.000 0.000 0.220 50 L C 2.044 178.822 176.870 -0.154 0.000 1.130 50 L CA 0.748 55.464 54.840 -0.207 0.000 0.791 50 L CB -0.468 41.424 42.059 -0.279 0.000 0.918 50 L HN 0.166 nan 8.230 nan 0.000 0.444 51 Y N -0.897 119.367 120.300 -0.059 0.000 2.403 51 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 51 Y C 2.153 178.024 175.900 -0.047 0.000 1.143 51 Y CA 0.510 58.580 58.100 -0.050 0.000 1.257 51 Y CB -0.225 38.206 38.460 -0.048 0.000 0.984 51 Y HN 0.093 nan 8.280 nan 0.000 0.550 52 L N 0.108 121.385 121.223 0.090 0.000 2.622 52 L HA -0.135 4.205 4.340 -0.000 0.000 0.233 52 L C 1.051 177.928 176.870 0.011 0.000 1.156 52 L CA 1.309 56.172 54.840 0.038 0.000 0.866 52 L CB -0.809 41.259 42.059 0.015 0.000 0.980 52 L HN 0.235 nan 8.230 nan 0.000 0.448 53 D N 0.110 120.513 120.400 0.004 0.000 2.277 53 D HA 0.137 4.776 4.640 -0.000 0.000 0.208 53 D C 1.355 177.652 176.300 -0.005 0.000 0.962 53 D CA 0.940 54.933 54.000 -0.012 0.000 0.865 53 D CB 0.529 41.312 40.800 -0.028 0.000 0.939 53 D HN 0.352 nan 8.370 nan 0.000 0.510 54 G N 0.650 109.456 108.800 0.010 0.000 2.712 54 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.683 54 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.683 54 G C -0.390 174.510 174.900 0.001 0.000 1.320 54 G CA -0.640 44.458 45.100 -0.003 0.000 0.847 54 G HN 0.192 nan 8.290 nan 0.000 0.553 55 N N 0.936 119.625 118.700 -0.018 0.000 2.406 55 N HA 0.513 5.253 4.740 -0.000 0.000 0.251 55 N C 1.470 176.984 175.510 0.007 0.000 1.069 55 N CA 0.745 53.791 53.050 -0.006 0.000 0.947 55 N CB 1.159 39.625 38.487 -0.034 0.000 1.111 55 N HN 1.169 nan 8.380 nan 0.000 0.497 56 A N 5.264 128.098 122.820 0.023 0.000 1.940 56 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 56 A C 2.037 179.659 177.584 0.063 0.000 1.176 56 A CA 1.051 53.105 52.037 0.029 0.000 0.631 56 A CB -0.147 18.868 19.000 0.025 0.000 0.814 56 A HN 0.643 nan 8.150 nan 0.000 0.446 57 R N -0.252 120.316 120.500 0.113 0.000 2.159 57 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 57 R C 1.686 178.141 176.300 0.259 0.000 1.131 57 R CA 1.440 57.670 56.100 0.217 0.000 0.982 57 R CB -0.513 29.933 30.300 0.244 0.000 0.868 57 R HN 0.738 nan 8.270 nan 0.000 0.453 58 Q N 0.227 120.104 119.800 0.128 0.000 2.360 58 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 58 Q C -0.029 176.016 176.000 0.074 0.000 0.915 58 Q CA -0.269 55.553 55.803 0.032 0.000 0.943 58 Q CB 0.148 28.707 28.738 -0.298 0.000 1.064 58 Q HN 0.074 nan 8.270 nan 0.000 0.511 59 N N 1.265 119.980 118.700 0.024 0.000 2.421 59 N HA 0.015 4.755 4.740 -0.000 0.000 0.260 59 N C -0.052 175.423 175.510 -0.058 0.000 1.173 59 N CA 0.191 53.241 53.050 -0.001 0.000 0.960 59 N CB 0.353 38.834 38.487 -0.011 0.000 1.273 59 N HN 0.200 nan 8.380 nan 0.000 0.497 60 L N 2.059 123.241 121.223 -0.068 0.000 2.653 60 L HA 0.246 4.586 4.340 -0.000 0.000 0.232 60 L C 1.556 178.357 176.870 -0.115 0.000 1.169 60 L CA -0.077 54.655 54.840 -0.179 0.000 0.951 60 L CB -0.146 41.766 42.059 -0.246 0.000 1.181 60 L HN 0.499 nan 8.230 nan 0.000 0.460 61 A N -0.772 122.013 122.820 -0.059 0.000 1.973 61 A HA 0.037 4.356 4.320 -0.000 0.000 0.210 61 A C 1.381 178.972 177.584 0.012 0.000 1.200 61 A CA 0.439 52.461 52.037 -0.025 0.000 0.707 61 A CB -0.001 18.987 19.000 -0.020 0.000 0.862 61 A HN 0.256 nan 8.150 nan 0.000 0.461 62 T N -1.652 112.900 114.554 -0.003 0.000 2.856 62 T HA 0.310 4.659 4.350 -0.000 0.000 0.306 62 T C 0.341 175.077 174.700 0.060 0.000 1.062 62 T CA 0.068 62.199 62.100 0.052 0.000 1.083 62 T CB 0.075 68.935 68.868 -0.013 0.000 0.984 62 T HN 0.184 nan 8.240 nan 0.000 0.542 63 F N 1.045 120.924 119.950 -0.118 0.000 2.678 63 F HA 0.306 4.833 4.527 -0.000 0.000 0.291 63 F C 1.594 177.254 175.800 -0.232 0.000 1.123 63 F CA -0.529 57.386 58.000 -0.141 0.000 1.395 63 F CB -0.033 38.942 39.000 -0.042 0.000 1.121 63 F HN 0.477 nan 8.300 nan 0.000 0.592 64 C N 1.654 120.959 119.300 0.008 0.000 2.604 64 C HA 0.224 4.684 4.460 -0.000 0.000 0.396 64 C C 0.681 175.611 174.990 -0.100 0.000 1.282 64 C CA -1.276 57.693 59.018 -0.081 0.000 2.292 64 C CB -0.002 27.621 27.740 -0.195 0.000 2.633 64 C HN 0.200 nan 8.230 nan 0.000 0.620 65 Q N 1.448 121.202 119.800 -0.075 0.000 2.304 65 Q HA 0.055 4.395 4.340 -0.000 0.000 0.301 65 Q C 1.122 177.120 176.000 -0.003 0.000 1.063 65 Q CA 0.877 56.663 55.803 -0.027 0.000 0.947 65 Q CB 0.478 29.221 28.738 0.008 0.000 1.201 65 Q HN 1.005 nan 8.270 nan 0.000 0.389 66 T N -1.226 113.368 114.554 0.067 0.000 3.145 66 T HA 0.373 4.723 4.350 -0.000 0.000 0.281 66 T C -0.288 174.548 174.700 0.228 0.000 1.003 66 T CA -0.545 61.613 62.100 0.096 0.000 0.901 66 T CB 0.074 68.995 68.868 0.089 0.000 1.112 66 T HN 0.533 nan 8.240 nan 0.000 0.535 67 W N 1.251 122.554 121.300 0.006 0.000 3.296 67 W HA 0.557 5.216 4.660 -0.000 0.000 0.314 67 W C -2.421 174.118 176.519 0.034 0.000 1.238 67 W CA -0.560 56.808 57.345 0.038 0.000 1.193 67 W CB 1.504 30.989 29.460 0.041 0.000 1.383 67 W HN 0.055 nan 8.180 nan 0.000 0.545 68 D N 2.592 122.486 120.400 -0.843 0.000 2.756 68 D HA 0.217 4.857 4.640 -0.000 0.000 0.226 68 D C -0.759 174.739 176.300 -1.336 0.000 1.186 68 D CA -0.439 53.111 54.000 -0.750 0.000 0.845 68 D CB 1.795 42.293 40.800 -0.504 0.000 1.610 68 D HN 0.337 nan 8.370 nan 0.000 0.465 69 D N -0.119 119.823 120.400 -0.764 0.000 2.360 69 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 69 D C 0.941 177.124 176.300 -0.195 0.000 1.184 69 D CA -0.342 53.394 54.000 -0.441 0.000 0.930 69 D CB 0.852 41.711 40.800 0.098 0.000 1.161 69 D HN 0.497 nan 8.370 nan 0.000 0.447 70 E N 0.062 120.195 120.200 -0.112 0.000 2.097 70 E HA -0.296 4.053 4.350 -0.000 0.000 0.196 70 E C 1.326 177.873 176.600 -0.089 0.000 1.000 70 E CA 1.298 57.644 56.400 -0.091 0.000 0.804 70 E CB 0.019 29.683 29.700 -0.060 0.000 0.740 70 E HN 0.415 nan 8.360 nan 0.000 0.454 71 N N -0.009 118.604 118.700 -0.146 0.000 2.166 71 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 71 N C 1.940 177.194 175.510 -0.426 0.000 1.019 71 N CA 1.284 54.147 53.050 -0.313 0.000 0.856 71 N CB -0.130 38.064 38.487 -0.487 0.000 0.993 71 N HN 0.099 nan 8.380 nan 0.000 0.426 72 V N 1.695 121.365 119.914 -0.407 0.000 2.343 72 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 72 V C 2.181 178.099 176.094 -0.293 0.000 1.051 72 V CA 1.398 63.482 62.300 -0.359 0.000 1.036 72 V CB -0.715 30.936 31.823 -0.286 0.000 0.654 72 V HN 0.388 nan 8.190 nan 0.000 0.451 73 H N 0.725 119.642 119.070 -0.255 0.000 2.319 73 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 73 H C 2.446 177.676 175.328 -0.163 0.000 1.092 73 H CA 1.950 57.876 56.048 -0.203 0.000 1.302 73 H CB 0.020 29.659 29.762 -0.206 0.000 1.373 73 H HN 0.447 nan 8.280 nan 0.000 0.497 74 K N 0.474 120.844 120.400 -0.049 0.000 2.026 74 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 74 K C 2.488 179.033 176.600 -0.092 0.000 1.048 74 K CA 0.766 57.012 56.287 -0.068 0.000 0.929 74 K CB -0.183 32.270 32.500 -0.078 0.000 0.713 74 K HN 0.173 nan 8.250 nan 0.000 0.439 75 L N 0.625 121.763 121.223 -0.142 0.000 2.079 75 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 75 L C 2.643 179.453 176.870 -0.101 0.000 1.081 75 L CA 0.947 55.715 54.840 -0.120 0.000 0.752 75 L CB -0.376 41.587 42.059 -0.161 0.000 0.896 75 L HN 0.284 nan 8.230 nan 0.000 0.433 76 M N -0.693 118.827 119.600 -0.133 0.000 2.132 76 M HA -0.229 4.250 4.480 -0.000 0.000 0.263 76 M C 1.902 178.148 176.300 -0.090 0.000 1.065 76 M CA 1.718 56.941 55.300 -0.127 0.000 1.122 76 M CB -1.097 31.392 32.600 -0.184 0.000 1.365 76 M HN 0.207 nan 8.290 nan 0.000 0.411 77 D N 0.319 120.674 120.400 -0.075 0.000 2.144 77 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 77 D C 2.102 178.379 176.300 -0.039 0.000 0.984 77 D CA 0.737 54.708 54.000 -0.049 0.000 0.834 77 D CB 0.094 40.873 40.800 -0.036 0.000 0.955 77 D HN 0.262 nan 8.370 nan 0.000 0.465 78 L N -0.506 120.693 121.223 -0.039 0.000 2.217 78 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 78 L C 1.117 177.979 176.870 -0.015 0.000 1.107 78 L CA 0.897 55.724 54.840 -0.022 0.000 0.783 78 L CB 0.121 42.167 42.059 -0.021 0.000 0.919 78 L HN -0.045 nan 8.230 nan 0.000 0.442 79 S N -0.778 114.903 115.700 -0.031 0.000 2.575 79 S HA 0.145 4.614 4.470 -0.000 0.000 0.237 79 S C 1.418 175.985 174.600 -0.054 0.000 0.975 79 S CA -0.326 57.854 58.200 -0.034 0.000 0.960 79 S CB 0.244 63.420 63.200 -0.039 0.000 0.822 79 S HN 0.345 nan 8.310 nan 0.000 0.472 80 I N 1.862 122.403 120.570 -0.048 0.000 2.530 80 I HA -0.166 4.004 4.170 -0.000 0.000 0.257 80 I C 0.636 176.720 176.117 -0.055 0.000 1.179 80 I CA 1.146 62.414 61.300 -0.053 0.000 1.440 80 I CB 0.135 38.111 38.000 -0.041 0.000 1.087 80 I HN 0.233 nan 8.210 nan 0.000 0.440 81 N N 0.691 119.363 118.700 -0.047 0.000 2.170 81 N HA 0.129 4.869 4.740 -0.000 0.000 0.222 81 N C -0.456 174.970 175.510 -0.140 0.000 1.218 81 N CA 0.002 53.020 53.050 -0.053 0.000 0.889 81 N CB 0.528 39.019 38.487 0.007 0.000 1.083 81 N HN 0.269 nan 8.380 nan 0.000 0.520 82 K N 1.610 121.891 120.400 -0.199 0.000 2.316 82 K HA 0.152 4.472 4.320 -0.000 0.000 0.289 82 K C -0.167 176.098 176.600 -0.557 0.000 1.070 82 K CA -0.356 55.636 56.287 -0.491 0.000 0.928 82 K CB 0.677 33.052 32.500 -0.208 0.000 1.039 82 K HN -0.136 nan 8.250 nan 0.000 0.480 83 N N 3.046 121.178 118.700 -0.947 0.000 2.439 83 N HA -0.026 4.714 4.740 -0.000 0.000 0.243 83 N C 0.370 175.694 175.510 -0.309 0.000 1.088 83 N CA -0.369 52.397 53.050 -0.474 0.000 0.940 83 N CB 0.243 38.514 38.487 -0.361 0.000 1.180 83 N HN 0.656 nan 8.380 nan 0.000 0.505 84 W N 4.829 125.935 121.300 -0.324 0.000 2.336 84 W HA -0.203 4.457 4.660 -0.000 0.000 0.277 84 W C 1.300 177.672 176.519 -0.245 0.000 1.211 84 W CA 0.775 57.975 57.345 -0.243 0.000 1.187 84 W CB -0.024 29.313 29.460 -0.205 0.000 1.132 84 W HN 0.597 nan 8.180 nan 0.000 0.562 85 I N 0.574 120.975 120.570 -0.281 0.000 2.584 85 I HA -0.112 4.058 4.170 -0.000 0.000 0.255 85 I C 0.507 176.314 176.117 -0.518 0.000 1.145 85 I CA 1.105 62.045 61.300 -0.600 0.000 1.462 85 I CB -0.495 37.006 38.000 -0.831 0.000 1.102 85 I HN -0.260 nan 8.210 nan 0.000 0.433 86 D N 1.868 122.095 120.400 -0.289 0.000 2.671 86 D HA -0.001 4.639 4.640 -0.000 0.000 0.228 86 D C 1.439 177.703 176.300 -0.060 0.000 1.102 86 D CA 0.035 53.981 54.000 -0.091 0.000 1.044 86 D CB 0.101 40.991 40.800 0.151 0.000 1.113 86 D HN 0.165 nan 8.370 nan 0.000 0.480 87 K N 0.619 120.881 120.400 -0.231 0.000 2.089 87 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 87 K C 1.711 178.274 176.600 -0.063 0.000 1.048 87 K CA 1.090 57.195 56.287 -0.303 0.000 0.926 87 K CB -0.008 32.162 32.500 -0.550 0.000 0.714 87 K HN 0.243 nan 8.250 nan 0.000 0.448 88 E N 1.074 121.299 120.200 0.041 0.000 2.216 88 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 88 E C 1.522 178.151 176.600 0.049 0.000 0.988 88 E CA 0.960 57.437 56.400 0.128 0.000 0.834 88 E CB 0.188 29.949 29.700 0.102 0.000 0.772 88 E HN 0.403 nan 8.360 nan 0.000 0.479 89 E N -1.325 118.885 120.200 0.016 0.000 2.170 89 E HA -0.051 4.298 4.350 -0.000 0.000 0.191 89 E C -0.215 176.150 176.600 -0.391 0.000 0.981 89 E CA 0.472 56.781 56.400 -0.150 0.000 0.830 89 E CB 0.247 29.881 29.700 -0.110 0.000 0.775 89 E HN 0.270 nan 8.360 nan 0.000 0.470 90 Y N 0.274 120.563 120.300 -0.019 0.000 2.562 90 Y HA 0.195 4.745 4.550 -0.000 0.000 0.363 90 Y C -1.842 174.053 175.900 -0.008 0.000 0.991 90 Y CA -2.339 55.752 58.100 -0.014 0.000 1.121 90 Y CB 0.710 39.153 38.460 -0.028 0.000 1.159 90 Y HN 0.033 nan 8.280 nan 0.000 0.651 91 P HA -0.267 nan 4.420 nan 0.000 0.216 91 P C 1.423 178.818 177.300 0.158 0.000 1.153 91 P CA 1.561 64.776 63.100 0.192 0.000 0.858 91 P CB 0.712 32.513 31.700 0.168 0.000 0.789 92 Q N 0.403 120.265 119.800 0.104 0.000 2.119 92 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 92 Q C 2.385 178.419 176.000 0.056 0.000 0.972 92 Q CA 1.763 57.611 55.803 0.075 0.000 0.847 92 Q CB -1.023 27.748 28.738 0.056 0.000 0.903 92 Q HN 0.147 nan 8.270 nan 0.000 0.433 93 S N 0.225 115.971 115.700 0.076 0.000 2.356 93 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 93 S C 1.949 176.566 174.600 0.029 0.000 1.032 93 S CA 1.062 59.300 58.200 0.063 0.000 1.005 93 S CB -0.685 62.569 63.200 0.091 0.000 0.867 93 S HN 0.596 nan 8.310 nan 0.000 0.449 94 A N 1.798 124.604 122.820 -0.023 0.000 1.908 94 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 94 A C 2.381 179.938 177.584 -0.045 0.000 1.181 94 A CA 1.933 53.880 52.037 -0.150 0.000 0.627 94 A CB -1.231 17.554 19.000 -0.358 0.000 0.818 94 A HN 0.533 nan 8.150 nan 0.000 0.445 95 A N 0.034 122.886 122.820 0.053 0.000 1.865 95 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 95 A C 2.129 179.715 177.584 0.002 0.000 1.191 95 A CA 1.621 53.707 52.037 0.081 0.000 0.623 95 A CB -0.709 18.346 19.000 0.091 0.000 0.826 95 A HN 0.520 nan 8.150 nan 0.000 0.444 96 I N -0.196 120.334 120.570 -0.066 0.000 2.208 96 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 96 I C 2.328 178.409 176.117 -0.061 0.000 1.097 96 I CA 1.782 62.944 61.300 -0.230 0.000 1.363 96 I CB -0.531 37.305 38.000 -0.274 0.000 1.051 96 I HN 0.368 nan 8.210 nan 0.000 0.413 97 D N 1.406 121.860 120.400 0.091 0.000 2.106 97 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 97 D C 2.210 178.665 176.300 0.259 0.000 0.997 97 D CA 1.688 55.855 54.000 0.279 0.000 0.834 97 D CB -0.223 40.762 40.800 0.309 0.000 0.956 97 D HN 0.234 nan 8.370 nan 0.000 0.448 98 L N -0.053 121.261 121.223 0.151 0.000 2.043 98 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 98 L C 2.812 179.746 176.870 0.107 0.000 1.075 98 L CA 1.326 56.245 54.840 0.131 0.000 0.752 98 L CB -0.333 41.788 42.059 0.103 0.000 0.891 98 L HN 0.036 nan 8.230 nan 0.000 0.432 99 R N -1.206 119.344 120.500 0.084 0.000 2.127 99 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 99 R C 2.369 178.764 176.300 0.157 0.000 1.134 99 R CA 1.589 57.756 56.100 0.112 0.000 0.975 99 R CB -0.767 29.594 30.300 0.102 0.000 0.865 99 R HN 0.444 nan 8.270 nan 0.000 0.447 100 C N -0.066 119.342 119.300 0.181 0.000 2.453 100 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 100 C C 2.739 177.596 174.990 -0.223 0.000 1.262 100 C CA 0.442 59.523 59.018 0.104 0.000 1.718 100 C CB -0.625 27.203 27.740 0.147 0.000 2.031 100 C HN 0.287 nan 8.230 nan 0.000 0.480 101 V N 2.149 121.977 119.914 -0.143 0.000 2.282 101 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 101 V C 2.220 178.233 176.094 -0.134 0.000 1.057 101 V CA 2.244 64.468 62.300 -0.127 0.000 1.032 101 V CB -0.831 31.056 31.823 0.106 0.000 0.645 101 V HN 0.536 nan 8.190 nan 0.000 0.447 102 N N 0.057 118.720 118.700 -0.063 0.000 2.069 102 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 102 N C 1.815 177.232 175.510 -0.156 0.000 1.031 102 N CA 1.859 54.864 53.050 -0.073 0.000 0.852 102 N CB -0.378 38.097 38.487 -0.020 0.000 1.018 102 N HN 0.475 nan 8.380 nan 0.000 0.423 103 M N -0.042 119.452 119.600 -0.176 0.000 2.229 103 M HA -0.064 4.415 4.480 -0.000 0.000 0.264 103 M C 1.977 177.986 176.300 -0.485 0.000 1.063 103 M CA 0.800 55.919 55.300 -0.301 0.000 1.114 103 M CB -0.017 32.400 32.600 -0.305 0.000 1.387 103 M HN -0.085 nan 8.290 nan 0.000 0.420 104 V N 0.356 119.942 119.914 -0.547 0.000 2.283 104 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 104 V C 2.692 178.332 176.094 -0.757 0.000 1.039 104 V CA 1.859 63.660 62.300 -0.833 0.000 1.016 104 V CB -1.206 30.013 31.823 -1.006 0.000 0.650 104 V HN 0.484 nan 8.190 nan 0.000 0.449 105 A N 0.425 122.999 122.820 -0.410 0.000 1.948 105 A HA -0.354 3.966 4.320 -0.000 0.000 0.220 105 A C 2.016 179.504 177.584 -0.160 0.000 1.177 105 A CA 2.506 54.447 52.037 -0.160 0.000 0.636 105 A CB -0.768 18.165 19.000 -0.112 0.000 0.815 105 A HN 0.651 nan 8.150 nan 0.000 0.449 106 D N -0.815 119.441 120.400 -0.241 0.000 2.117 106 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 106 D C 1.738 177.851 176.300 -0.311 0.000 0.982 106 D CA 1.174 55.030 54.000 -0.240 0.000 0.828 106 D CB -0.222 40.440 40.800 -0.229 0.000 0.967 106 D HN 0.277 nan 8.370 nan 0.000 0.464 107 L N -0.480 120.515 121.223 -0.381 0.000 2.131 107 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 107 L C 1.043 177.831 176.870 -0.137 0.000 1.092 107 L CA 1.102 55.716 54.840 -0.377 0.000 0.759 107 L CB -0.249 41.506 42.059 -0.507 0.000 0.903 107 L HN 0.215 nan 8.230 nan 0.000 0.435 108 W N -0.597 120.590 121.300 -0.189 0.000 3.325 108 W HA 0.229 4.889 4.660 -0.000 0.000 0.370 108 W C 0.746 177.292 176.519 0.045 0.000 1.169 108 W CA -0.048 57.221 57.345 -0.128 0.000 1.874 108 W CB -1.315 28.113 29.460 -0.053 0.000 1.076 108 W HN 0.437 nan 8.180 nan 0.000 0.684 109 H N -1.709 117.392 119.070 0.051 0.000 3.366 109 H HA -0.164 4.392 4.556 -0.000 0.000 0.233 109 H C 1.208 176.539 175.328 0.005 0.000 1.102 109 H CA 0.590 56.633 56.048 -0.009 0.000 1.184 109 H CB -1.684 28.035 29.762 -0.072 0.000 1.216 109 H HN 0.067 nan 8.280 nan 0.000 0.317 110 A N 0.805 123.677 122.820 0.088 0.000 2.603 110 A HA 0.241 4.561 4.320 -0.000 0.000 0.235 110 A C -1.624 175.833 177.584 -0.211 0.000 1.035 110 A CA -0.408 51.409 52.037 -0.367 0.000 0.755 110 A CB 0.103 18.778 19.000 -0.543 0.000 0.954 110 A HN 0.176 nan 8.150 nan 0.000 0.511 111 P HA 0.156 nan 4.420 nan 0.000 0.261 111 P C -0.071 177.167 177.300 -0.103 0.000 1.173 111 P CA 0.890 63.922 63.100 -0.113 0.000 0.760 111 P CB 0.398 32.037 31.700 -0.101 0.000 0.783 112 A N 6.123 128.903 122.820 -0.067 0.000 2.545 112 A HA 0.241 4.561 4.320 -0.000 0.000 0.253 112 A C -1.556 175.999 177.584 -0.048 0.000 1.074 112 A CA -0.763 51.239 52.037 -0.059 0.000 0.760 112 A CB -1.045 17.929 19.000 -0.044 0.000 1.005 112 A HN 0.424 nan 8.150 nan 0.000 0.506 113 P HA 0.149 nan 4.420 nan 0.000 0.276 113 P C 0.185 177.474 177.300 -0.019 0.000 1.230 113 P CA -0.328 62.755 63.100 -0.029 0.000 0.776 113 P CB 1.115 32.802 31.700 -0.021 0.000 0.888 114 K N 2.662 123.054 120.400 -0.014 0.000 2.314 114 K HA -0.076 4.243 4.320 -0.000 0.000 0.198 114 K C 0.811 177.408 176.600 -0.005 0.000 1.045 114 K CA 0.813 57.094 56.287 -0.009 0.000 0.988 114 K CB -0.355 32.140 32.500 -0.009 0.000 0.783 114 K HN 0.227 nan 8.250 nan 0.000 0.484 115 N N 0.615 119.314 118.700 -0.002 0.000 2.494 115 N HA 0.038 4.778 4.740 -0.000 0.000 0.182 115 N C 1.253 176.767 175.510 0.007 0.000 1.076 115 N CA 0.953 54.005 53.050 0.004 0.000 0.908 115 N CB 0.278 38.770 38.487 0.008 0.000 0.967 115 N HN 0.459 nan 8.380 nan 0.000 0.449 116 G N -1.102 107.700 108.800 0.004 0.000 2.213 116 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 116 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 116 G C -0.160 174.747 174.900 0.012 0.000 0.991 116 G CA 0.245 45.349 45.100 0.006 0.000 0.629 116 G HN 0.613 nan 8.290 nan 0.000 0.517 117 Q N 0.899 120.710 119.800 0.019 0.000 2.320 117 Q HA 0.785 5.125 4.340 -0.000 0.000 0.268 117 Q C 0.353 176.371 176.000 0.030 0.000 1.023 117 Q CA 0.483 56.305 55.803 0.032 0.000 0.744 117 Q CB 1.126 29.895 28.738 0.052 0.000 1.246 117 Q HN 1.200 nan 8.270 nan 0.000 0.462 118 A N 2.626 125.458 122.820 0.019 0.000 2.504 118 A HA 0.352 4.671 4.320 -0.000 0.000 0.242 118 A C -0.474 177.155 177.584 0.076 0.000 1.100 118 A CA -0.191 51.856 52.037 0.017 0.000 0.786 118 A CB 0.429 19.420 19.000 -0.014 0.000 1.050 118 A HN 0.588 nan 8.150 nan 0.000 0.512 119 V N 1.377 121.358 119.914 0.110 0.000 2.328 119 V HA 0.666 4.786 4.120 -0.000 0.000 0.278 119 V C 0.697 177.026 176.094 0.392 0.000 1.021 119 V CA 0.730 63.155 62.300 0.208 0.000 0.838 119 V CB 0.310 32.240 31.823 0.178 0.000 0.999 119 V HN 1.464 nan 8.190 nan 0.000 0.447 120 G N 2.748 111.805 108.800 0.428 0.000 2.506 120 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 120 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 120 G C -1.192 174.031 174.900 0.538 0.000 1.425 120 G CA -0.118 45.325 45.100 0.572 0.000 0.788 120 G HN 0.623 nan 8.290 nan 0.000 0.490 121 T N -0.714 114.199 114.554 0.598 0.000 2.868 121 T HA 0.525 4.875 4.350 -0.000 0.000 0.306 121 T C -0.871 174.174 174.700 0.575 0.000 1.224 121 T CA -0.731 61.711 62.100 0.570 0.000 1.012 121 T CB 1.729 70.918 68.868 0.535 0.000 1.221 121 T HN 0.702 nan 8.240 nan 0.000 0.499 122 N N 0.826 119.829 118.700 0.505 0.000 2.493 122 N HA 0.574 5.313 4.740 -0.000 0.000 0.275 122 N C -0.644 174.702 175.510 -0.274 0.000 1.186 122 N CA -0.118 52.887 53.050 -0.076 0.000 0.978 122 N CB 1.273 39.587 38.487 -0.289 0.000 1.184 122 N HN 0.847 nan 8.380 nan 0.000 0.487 123 T N -0.648 113.576 114.554 -0.550 0.000 2.816 123 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 123 T C 1.371 175.748 174.700 -0.537 0.000 1.230 123 T CA -0.779 61.042 62.100 -0.465 0.000 1.007 123 T CB 0.860 69.583 68.868 -0.243 0.000 1.289 123 T HN 0.257 nan 8.240 nan 0.000 0.508 124 I N 0.795 121.126 120.570 -0.398 0.000 2.394 124 I HA 0.191 4.361 4.170 -0.000 0.000 0.251 124 I C 1.417 177.401 176.117 -0.222 0.000 1.136 124 I CA 1.739 62.854 61.300 -0.307 0.000 1.425 124 I CB -1.260 36.622 38.000 -0.198 0.000 1.079 124 I HN 1.022 nan 8.210 nan 0.000 0.425 125 G N -1.800 106.873 108.800 -0.211 0.000 2.488 125 G HA2 0.214 4.173 3.960 -0.000 0.000 0.301 125 G HA3 0.214 4.173 3.960 -0.000 0.000 0.301 125 G C 0.211 175.026 174.900 -0.140 0.000 1.339 125 G CA 0.270 45.258 45.100 -0.186 0.000 0.803 125 G HN -0.160 nan 8.290 nan 0.000 0.482 126 S N -0.780 114.876 115.700 -0.073 0.000 2.382 126 S HA -0.125 4.344 4.470 -0.000 0.000 0.228 126 S C 2.616 177.173 174.600 -0.070 0.000 1.027 126 S CA 2.357 60.547 58.200 -0.016 0.000 0.991 126 S CB -0.422 62.808 63.200 0.050 0.000 0.823 126 S HN 0.806 nan 8.310 nan 0.000 0.469 127 S N 1.092 116.746 115.700 -0.077 0.000 2.377 127 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 127 S C 1.922 176.439 174.600 -0.139 0.000 1.042 127 S CA 2.211 60.337 58.200 -0.123 0.000 1.086 127 S CB -0.763 62.403 63.200 -0.058 0.000 0.995 127 S HN 0.733 nan 8.310 nan 0.000 0.428 128 E N 0.380 120.521 120.200 -0.100 0.000 2.085 128 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 128 E C 2.123 178.633 176.600 -0.150 0.000 0.994 128 E CA 1.189 57.525 56.400 -0.106 0.000 0.801 128 E CB -0.531 29.102 29.700 -0.111 0.000 0.743 128 E HN 0.601 nan 8.360 nan 0.000 0.453 129 A N 0.643 123.388 122.820 -0.124 0.000 1.883 129 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 129 A C 2.539 180.030 177.584 -0.155 0.000 1.186 129 A CA 1.624 53.608 52.037 -0.089 0.000 0.624 129 A CB -1.115 17.891 19.000 0.010 0.000 0.822 129 A HN 0.567 nan 8.150 nan 0.000 0.444 130 C N -0.771 118.398 119.300 -0.219 0.000 2.429 130 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 130 C C 2.937 177.543 174.990 -0.641 0.000 1.262 130 C CA 1.422 60.180 59.018 -0.433 0.000 1.733 130 C CB -1.263 25.958 27.740 -0.865 0.000 2.010 130 C HN 0.644 nan 8.230 nan 0.000 0.483 131 M N -0.028 119.267 119.600 -0.508 0.000 2.229 131 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 131 M C 2.063 178.080 176.300 -0.472 0.000 1.063 131 M CA 1.561 56.556 55.300 -0.508 0.000 1.114 131 M CB -0.524 32.016 32.600 -0.100 0.000 1.387 131 M HN 0.386 nan 8.290 nan 0.000 0.420 132 L N -0.245 120.793 121.223 -0.307 0.000 2.056 132 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 132 L C 2.735 179.711 176.870 0.177 0.000 1.078 132 L CA 1.376 56.123 54.840 -0.156 0.000 0.749 132 L CB -1.212 40.716 42.059 -0.218 0.000 0.901 132 L HN 0.388 nan 8.230 nan 0.000 0.433 133 G N -0.481 108.253 108.800 -0.111 0.000 2.432 133 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.219 133 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.219 133 G C 1.535 176.312 174.900 -0.205 0.000 1.135 133 G CA 0.716 45.663 45.100 -0.254 0.000 0.767 133 G HN 0.485 nan 8.290 nan 0.000 0.550 134 G N 0.984 109.527 108.800 -0.428 0.000 2.453 134 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 134 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 134 G C 1.879 176.733 174.900 -0.077 0.000 1.201 134 G CA 1.007 45.732 45.100 -0.625 0.000 0.784 134 G HN 0.381 nan 8.290 nan 0.000 0.545 135 M N 0.932 120.463 119.600 -0.115 0.000 2.144 135 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 135 M C 3.033 179.481 176.300 0.246 0.000 1.067 135 M CA 1.439 56.772 55.300 0.056 0.000 1.095 135 M CB -0.388 32.086 32.600 -0.210 0.000 1.365 135 M HN 0.348 nan 8.290 nan 0.000 0.406 136 A N 0.542 123.503 122.820 0.235 0.000 1.873 136 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 136 A C 2.134 179.920 177.584 0.337 0.000 1.193 136 A CA 2.027 54.230 52.037 0.278 0.000 0.629 136 A CB -0.681 18.642 19.000 0.538 0.000 0.826 136 A HN 0.482 nan 8.150 nan 0.000 0.447 137 M N -1.096 118.686 119.600 0.305 0.000 2.086 137 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 137 M C 2.359 178.882 176.300 0.372 0.000 1.067 137 M CA 2.160 57.640 55.300 0.301 0.000 1.116 137 M CB -0.409 32.322 32.600 0.220 0.000 1.348 137 M HN 0.496 nan 8.290 nan 0.000 0.407 138 K N 0.011 120.664 120.400 0.421 0.000 2.044 138 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 138 K C 1.996 178.895 176.600 0.498 0.000 1.049 138 K CA 1.650 58.203 56.287 0.443 0.000 0.927 138 K CB -0.184 32.622 32.500 0.510 0.000 0.713 138 K HN 0.456 nan 8.250 nan 0.000 0.443 139 W N 1.163 122.599 121.300 0.226 0.000 2.358 139 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 139 W C 2.226 178.848 176.519 0.173 0.000 1.208 139 W CA 0.922 58.374 57.345 0.178 0.000 1.274 139 W CB -0.132 29.385 29.460 0.095 0.000 1.138 139 W HN 0.210 nan 8.180 nan 0.000 0.515 140 R N -0.879 119.852 120.500 0.384 0.000 2.083 140 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 140 R C 1.956 178.410 176.300 0.256 0.000 1.137 140 R CA 2.147 58.407 56.100 0.267 0.000 0.951 140 R CB -1.301 29.154 30.300 0.258 0.000 0.851 140 R HN 0.237 nan 8.270 nan 0.000 0.434 141 W N 1.907 123.276 121.300 0.114 0.000 2.332 141 W HA -0.216 4.443 4.660 -0.000 0.000 0.321 141 W C 2.457 178.992 176.519 0.027 0.000 1.219 141 W CA 1.595 58.986 57.345 0.077 0.000 1.277 141 W CB -0.351 29.166 29.460 0.094 0.000 1.161 141 W HN -0.066 nan 8.180 nan 0.000 0.476 142 R N 0.760 121.419 120.500 0.264 0.000 2.112 142 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 142 R C 2.305 178.477 176.300 -0.213 0.000 1.137 142 R CA 2.519 58.569 56.100 -0.083 0.000 0.944 142 R CB -0.550 29.704 30.300 -0.076 0.000 0.857 142 R HN 0.191 nan 8.270 nan 0.000 0.435 143 K N -0.173 120.165 120.400 -0.103 0.000 2.020 143 K HA -0.231 4.088 4.320 -0.000 0.000 0.212 143 K C 2.309 178.834 176.600 -0.124 0.000 1.050 143 K CA 1.917 58.151 56.287 -0.088 0.000 0.929 143 K CB -0.304 32.189 32.500 -0.011 0.000 0.714 143 K HN 0.177 nan 8.250 nan 0.000 0.443 144 R N 0.507 120.935 120.500 -0.119 0.000 2.112 144 R HA -0.185 4.154 4.340 -0.000 0.000 0.242 144 R C 2.341 178.506 176.300 -0.226 0.000 1.137 144 R CA 1.975 57.993 56.100 -0.137 0.000 0.944 144 R CB -0.089 30.150 30.300 -0.102 0.000 0.857 144 R HN 0.145 nan 8.270 nan 0.000 0.435 145 M N 0.504 119.856 119.600 -0.413 0.000 2.086 145 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 145 M C 1.946 178.080 176.300 -0.277 0.000 1.067 145 M CA 1.720 56.755 55.300 -0.442 0.000 1.116 145 M CB -0.915 31.201 32.600 -0.806 0.000 1.348 145 M HN 0.250 nan 8.290 nan 0.000 0.407 146 E N 0.446 120.497 120.200 -0.248 0.000 2.118 146 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 146 E C 2.094 178.625 176.600 -0.115 0.000 0.992 146 E CA 1.311 57.616 56.400 -0.159 0.000 0.804 146 E CB -0.187 29.433 29.700 -0.134 0.000 0.741 146 E HN 0.524 nan 8.360 nan 0.000 0.458 147 A N 1.554 124.307 122.820 -0.111 0.000 1.877 147 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 147 A C 2.288 179.828 177.584 -0.073 0.000 1.186 147 A CA 1.575 53.565 52.037 -0.078 0.000 0.620 147 A CB -0.464 18.496 19.000 -0.067 0.000 0.822 147 A HN 0.269 nan 8.150 nan 0.000 0.443 148 A N -0.993 121.772 122.820 -0.091 0.000 2.276 148 A HA 0.426 4.746 4.320 -0.000 0.000 0.212 148 A C 1.502 179.041 177.584 -0.075 0.000 1.230 148 A CA 0.904 52.895 52.037 -0.076 0.000 0.844 148 A CB -1.423 17.528 19.000 -0.081 0.000 0.860 148 A HN 1.929 nan 8.150 nan 0.000 0.486 149 G N 0.533 109.284 108.800 -0.082 0.000 2.372 149 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.297 149 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.297 149 G C -0.063 174.793 174.900 -0.073 0.000 1.005 149 G CA 0.743 45.801 45.100 -0.071 0.000 1.173 149 G HN 0.592 nan 8.290 nan 0.000 0.511 150 K N -0.401 119.936 120.400 -0.106 0.000 2.340 150 K HA 0.542 4.862 4.320 -0.000 0.000 0.244 150 K C -2.767 173.771 176.600 -0.104 0.000 0.973 150 K CA -2.159 54.071 56.287 -0.095 0.000 0.828 150 K CB 1.864 34.297 32.500 -0.111 0.000 1.226 150 K HN -0.023 nan 8.250 nan 0.000 0.437 151 P HA 0.058 nan 4.420 nan 0.000 0.271 151 P C -0.064 177.230 177.300 -0.010 0.000 1.216 151 P CA -0.031 63.062 63.100 -0.013 0.000 0.776 151 P CB 0.367 32.087 31.700 0.034 0.000 0.881 152 T N -2.870 111.699 114.554 0.026 0.000 3.355 152 T HA 0.217 4.567 4.350 -0.000 0.000 0.276 152 T C -0.045 174.845 174.700 0.316 0.000 1.003 152 T CA -0.359 61.830 62.100 0.149 0.000 0.943 152 T CB -0.803 68.038 68.868 -0.044 0.000 1.158 152 T HN 0.276 nan 8.240 nan 0.000 0.513 153 D N 0.361 120.898 120.400 0.229 0.000 2.440 153 D HA 0.192 4.831 4.640 -0.000 0.000 0.216 153 D C 0.543 176.924 176.300 0.135 0.000 1.150 153 D CA -0.437 53.657 54.000 0.156 0.000 0.832 153 D CB 0.289 41.144 40.800 0.092 0.000 0.992 153 D HN 0.342 nan 8.370 nan 0.000 0.502 154 K N 1.175 121.684 120.400 0.181 0.000 3.309 154 K HA 0.217 4.537 4.320 -0.000 0.000 0.187 154 K C -2.719 173.884 176.600 0.006 0.000 1.085 154 K CA -1.269 55.072 56.287 0.091 0.000 0.867 154 K CB 1.563 34.121 32.500 0.097 0.000 0.846 154 K HN 0.127 nan 8.250 nan 0.000 0.522 155 P HA 0.026 nan 4.420 nan 0.000 0.275 155 P C -1.124 175.992 177.300 -0.306 0.000 1.227 155 P CA -0.148 62.615 63.100 -0.561 0.000 0.781 155 P CB 0.805 32.033 31.700 -0.786 0.000 0.906 156 N N 1.634 120.148 118.700 -0.309 0.000 2.357 156 N HA 0.611 5.351 4.740 -0.000 0.000 0.284 156 N C -1.747 173.676 175.510 -0.145 0.000 1.236 156 N CA -1.005 51.950 53.050 -0.159 0.000 0.774 156 N CB 1.153 39.584 38.487 -0.094 0.000 1.534 156 N HN 0.228 nan 8.380 nan 0.000 0.478 157 L N 0.843 122.022 121.223 -0.072 0.000 2.381 157 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 157 L C -1.494 175.330 176.870 -0.077 0.000 0.988 157 L CA -0.847 53.962 54.840 -0.052 0.000 0.824 157 L CB 1.931 44.019 42.059 0.048 0.000 1.263 157 L HN 0.552 nan 8.230 nan 0.000 0.410 158 V N 4.339 124.195 119.914 -0.097 0.000 2.481 158 V HA 0.716 4.836 4.120 -0.000 0.000 0.286 158 V C 0.020 176.036 176.094 -0.130 0.000 1.042 158 V CA -0.142 62.098 62.300 -0.101 0.000 0.928 158 V CB 1.126 32.889 31.823 -0.101 0.000 0.986 158 V HN 1.082 nan 8.190 nan 0.000 0.462 159 C N 2.287 121.520 119.300 -0.111 0.000 3.275 159 C HA 0.897 5.357 4.460 -0.000 0.000 0.340 159 C C 0.501 175.461 174.990 -0.050 0.000 1.366 159 C CA -0.141 58.803 59.018 -0.124 0.000 1.227 159 C CB 1.060 28.666 27.740 -0.224 0.000 1.512 159 C HN 1.015 nan 8.230 nan 0.000 0.461 160 G N -0.167 108.625 108.800 -0.013 0.000 2.714 160 G HA2 0.708 4.668 3.960 -0.000 0.000 0.197 160 G HA3 0.708 4.668 3.960 -0.000 0.000 0.197 160 G C -2.320 172.625 174.900 0.075 0.000 1.449 160 G CA -0.642 44.490 45.100 0.054 0.000 1.065 160 G HN 0.832 nan 8.290 nan 0.000 0.575 161 P HA 0.140 nan 4.420 nan 0.000 0.241 161 P C 0.576 178.025 177.300 0.249 0.000 1.760 161 P CA -0.165 63.016 63.100 0.134 0.000 1.081 161 P CB -0.315 31.453 31.700 0.113 0.000 1.975 162 V N -0.397 119.669 119.914 0.253 0.000 3.376 162 V HA 0.182 4.302 4.120 -0.000 0.000 0.303 162 V C 0.597 176.981 176.094 0.482 0.000 1.100 162 V CA -0.530 61.977 62.300 0.345 0.000 1.126 162 V CB 0.291 32.297 31.823 0.304 0.000 1.085 162 V HN 0.261 nan 8.190 nan 0.000 0.480 163 Q N 0.483 120.564 119.800 0.468 0.000 2.306 163 Q HA 0.202 4.542 4.340 -0.000 0.000 0.241 163 Q C 0.786 176.976 176.000 0.316 0.000 0.948 163 Q CA -0.444 55.540 55.803 0.302 0.000 0.886 163 Q CB 1.353 30.159 28.738 0.114 0.000 1.227 163 Q HN 0.853 nan 8.270 nan 0.000 0.457 164 I N 3.596 124.260 120.570 0.156 0.000 2.227 164 I HA -0.400 3.769 4.170 -0.000 0.000 0.250 164 I C 2.318 178.535 176.117 0.166 0.000 1.087 164 I CA 2.125 63.479 61.300 0.089 0.000 1.352 164 I CB -0.533 37.468 38.000 0.001 0.000 1.043 164 I HN 0.884 nan 8.210 nan 0.000 0.425 165 C N -1.104 118.247 119.300 0.085 0.000 2.411 165 C HA -0.196 4.264 4.460 -0.000 0.000 0.279 165 C C 2.506 177.516 174.990 0.033 0.000 1.288 165 C CA 0.483 59.503 59.018 0.003 0.000 1.764 165 C CB -2.239 25.402 27.740 -0.166 0.000 1.974 165 C HN 0.683 nan 8.230 nan 0.000 0.498 166 W N 0.387 121.849 121.300 0.271 0.000 2.388 166 W HA 0.020 4.679 4.660 -0.000 0.000 0.294 166 W C 2.773 179.466 176.519 0.291 0.000 1.212 166 W CA 1.551 59.072 57.345 0.294 0.000 1.271 166 W CB -0.600 28.993 29.460 0.221 0.000 1.126 166 W HN 0.424 nan 8.180 nan 0.000 0.535 167 H N -0.010 119.254 119.070 0.324 0.000 2.387 167 H HA -0.106 4.449 4.556 -0.000 0.000 0.299 167 H C 1.957 177.323 175.328 0.063 0.000 1.090 167 H CA 1.729 57.882 56.048 0.175 0.000 1.332 167 H CB -0.318 29.510 29.762 0.109 0.000 1.386 167 H HN 0.061 nan 8.280 nan 0.000 0.516 168 K N -0.395 120.106 120.400 0.168 0.000 2.057 168 K HA -0.141 4.178 4.320 -0.000 0.000 0.207 168 K C 1.954 178.541 176.600 -0.021 0.000 1.049 168 K CA 1.219 57.437 56.287 -0.116 0.000 0.931 168 K CB -0.265 32.281 32.500 0.077 0.000 0.714 168 K HN 0.181 nan 8.250 nan 0.000 0.440 169 F N 2.073 122.143 119.950 0.200 0.000 2.069 169 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 169 F C 2.215 178.267 175.800 0.421 0.000 1.113 169 F CA 1.434 59.708 58.000 0.456 0.000 1.214 169 F CB -0.702 38.497 39.000 0.331 0.000 0.978 169 F HN -0.019 nan 8.300 nan 0.000 0.474 170 A N 0.467 123.333 122.820 0.077 0.000 1.892 170 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 170 A C 2.282 179.787 177.584 -0.131 0.000 1.188 170 A CA 2.200 54.175 52.037 -0.104 0.000 0.631 170 A CB -0.908 18.099 19.000 0.012 0.000 0.822 170 A HN 0.478 nan 8.150 nan 0.000 0.447 171 R N -1.366 119.040 120.500 -0.157 0.000 2.062 171 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 171 R C 1.916 178.104 176.300 -0.186 0.000 1.136 171 R CA 2.019 57.989 56.100 -0.216 0.000 0.948 171 R CB -0.855 29.223 30.300 -0.370 0.000 0.845 171 R HN 0.528 nan 8.270 nan 0.000 0.430 172 Y N -1.256 118.973 120.300 -0.118 0.000 2.224 172 Y HA -0.157 4.393 4.550 -0.000 0.000 0.289 172 Y C 1.419 177.028 175.900 -0.485 0.000 1.146 172 Y CA 0.664 58.553 58.100 -0.351 0.000 1.182 172 Y CB -0.351 37.772 38.460 -0.563 0.000 0.983 172 Y HN 0.210 nan 8.280 nan 0.000 0.524 173 W N 0.731 122.008 121.300 -0.039 0.000 3.067 173 W HA 0.174 4.834 4.660 -0.000 0.000 0.417 173 W C -0.313 176.132 176.519 -0.123 0.000 1.029 173 W CA -0.203 57.091 57.345 -0.086 0.000 1.992 173 W CB -0.180 29.151 29.460 -0.214 0.000 1.122 173 W HN 0.057 nan 8.180 nan 0.000 0.681 174 D N 1.323 121.730 120.400 0.011 0.000 2.890 174 D HA -0.154 4.486 4.640 -0.000 0.000 0.226 174 D C -0.513 175.771 176.300 -0.026 0.000 1.207 174 D CA 0.905 54.901 54.000 -0.005 0.000 0.764 174 D CB -1.014 39.802 40.800 0.026 0.000 0.948 174 D HN -0.143 nan 8.370 nan 0.000 0.404 175 V N 1.220 121.085 119.914 -0.081 0.000 2.656 175 V HA 0.202 4.322 4.120 -0.000 0.000 0.307 175 V C 0.493 176.546 176.094 -0.068 0.000 1.051 175 V CA -0.863 61.383 62.300 -0.091 0.000 0.893 175 V CB 2.294 34.041 31.823 -0.127 0.000 0.999 175 V HN 0.175 nan 8.190 nan 0.000 0.426 176 E N 3.200 123.361 120.200 -0.064 0.000 2.299 176 E HA 0.206 4.555 4.350 -0.000 0.000 0.272 176 E C -1.151 175.420 176.600 -0.048 0.000 1.043 176 E CA -0.595 55.776 56.400 -0.049 0.000 0.895 176 E CB 1.092 30.766 29.700 -0.042 0.000 1.011 176 E HN 0.490 nan 8.360 nan 0.000 0.432 177 L N 6.282 127.475 121.223 -0.051 0.000 2.255 177 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 177 L C -0.485 176.343 176.870 -0.069 0.000 1.046 177 L CA -0.122 54.680 54.840 -0.064 0.000 0.816 177 L CB 0.654 42.644 42.059 -0.115 0.000 1.197 177 L HN 0.453 nan 8.230 nan 0.000 0.427 178 R N 4.577 125.041 120.500 -0.061 0.000 2.391 178 R HA 0.223 4.563 4.340 -0.000 0.000 0.310 178 R C -0.495 175.773 176.300 -0.054 0.000 1.174 178 R CA -0.192 55.877 56.100 -0.051 0.000 1.118 178 R CB 0.519 30.792 30.300 -0.046 0.000 1.134 178 R HN 0.592 nan 8.270 nan 0.000 0.524 179 E N 3.940 124.112 120.200 -0.047 0.000 2.046 179 E HA 0.111 4.460 4.350 -0.000 0.000 0.279 179 E C -0.515 176.077 176.600 -0.012 0.000 0.989 179 E CA -0.959 55.423 56.400 -0.030 0.000 0.798 179 E CB 0.633 30.324 29.700 -0.015 0.000 1.086 179 E HN 0.302 nan 8.360 nan 0.000 0.399 180 I N 8.229 128.792 120.570 -0.011 0.000 2.664 180 I HA 0.017 4.186 4.170 -0.000 0.000 0.284 180 I C -1.777 174.336 176.117 -0.006 0.000 1.154 180 I CA -1.572 59.723 61.300 -0.008 0.000 1.402 180 I CB 0.008 38.008 38.000 0.001 0.000 1.395 180 I HN 0.426 nan 8.210 nan 0.000 0.545 181 P HA 0.101 nan 4.420 nan 0.000 0.272 181 P C -0.494 176.778 177.300 -0.046 0.000 1.223 181 P CA -0.440 62.645 63.100 -0.025 0.000 0.784 181 P CB 0.720 32.406 31.700 -0.024 0.000 0.923 182 M N 2.415 121.982 119.600 -0.054 0.000 2.233 182 M HA 0.244 4.724 4.480 -0.000 0.000 0.350 182 M C 0.915 177.166 176.300 -0.081 0.000 1.176 182 M CA 0.270 55.524 55.300 -0.076 0.000 1.150 182 M CB 0.583 33.145 32.600 -0.062 0.000 1.530 182 M HN 0.382 nan 8.290 nan 0.000 0.459 183 R N 2.113 122.548 120.500 -0.108 0.000 2.698 183 R HA 0.650 4.990 4.340 -0.000 0.000 0.275 183 R C -3.135 173.110 176.300 -0.092 0.000 1.001 183 R CA -2.074 53.974 56.100 -0.088 0.000 0.896 183 R CB 0.478 30.727 30.300 -0.085 0.000 1.218 183 R HN 0.238 nan 8.270 nan 0.000 0.462 184 P HA -0.054 nan 4.420 nan 0.000 0.259 184 P C 0.645 177.910 177.300 -0.058 0.000 1.163 184 P CA 2.174 65.244 63.100 -0.050 0.000 0.760 184 P CB 0.580 32.259 31.700 -0.035 0.000 0.762 185 G N 2.862 111.632 108.800 -0.049 0.000 2.268 185 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.240 185 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.240 185 G C -0.149 174.689 174.900 -0.103 0.000 1.010 185 G CA 0.305 45.378 45.100 -0.044 0.000 0.618 185 G HN 0.695 nan 8.290 nan 0.000 0.516 186 Q N -0.237 119.438 119.800 -0.209 0.000 3.147 186 Q HA 0.660 5.000 4.340 -0.000 0.000 0.224 186 Q C -0.227 175.454 176.000 -0.532 0.000 0.901 186 Q CA -0.848 54.642 55.803 -0.521 0.000 0.729 186 Q CB 0.468 28.849 28.738 -0.595 0.000 1.363 186 Q HN 0.287 nan 8.270 nan 0.000 0.467 187 L N 3.921 124.934 121.223 -0.350 0.000 2.796 187 L HA 0.493 4.833 4.340 -0.000 0.000 0.235 187 L C -0.884 176.019 176.870 0.054 0.000 1.344 187 L CA -0.290 54.488 54.840 -0.103 0.000 1.245 187 L CB -1.054 41.035 42.059 0.051 0.000 1.556 187 L HN 0.604 nan 8.230 nan 0.000 0.423 188 F N -2.192 117.792 119.950 0.057 0.000 2.978 188 F HA 0.390 4.917 4.527 -0.000 0.000 0.324 188 F C -0.966 174.863 175.800 0.049 0.000 1.157 188 F CA -1.659 56.381 58.000 0.067 0.000 0.879 188 F CB 1.258 40.316 39.000 0.098 0.000 1.364 188 F HN -0.144 nan 8.300 nan 0.000 0.465 189 M N 3.455 123.326 119.600 0.453 0.000 2.105 189 M HA 0.258 4.738 4.480 -0.000 0.000 0.350 189 M C -0.961 175.582 176.300 0.405 0.000 1.308 189 M CA -0.312 55.154 55.300 0.278 0.000 1.108 189 M CB 0.181 32.870 32.600 0.148 0.000 1.622 189 M HN 0.679 nan 8.290 nan 0.000 0.468 190 D N 5.388 125.954 120.400 0.277 0.000 2.294 190 D HA 0.313 4.953 4.640 -0.000 0.000 0.250 190 D C -2.516 173.865 176.300 0.135 0.000 1.058 190 D CA -1.650 52.514 54.000 0.272 0.000 0.950 190 D CB 0.695 41.600 40.800 0.176 0.000 1.158 190 D HN 0.282 nan 8.370 nan 0.000 0.453 191 P HA -0.204 nan 4.420 nan 0.000 0.213 191 P C 1.529 178.851 177.300 0.036 0.000 1.170 191 P CA 1.696 64.831 63.100 0.059 0.000 0.902 191 P CB 0.167 31.901 31.700 0.057 0.000 0.789 192 K N -0.180 120.246 120.400 0.044 0.000 2.000 192 K HA -0.214 4.106 4.320 -0.000 0.000 0.218 192 K C 2.250 178.861 176.600 0.018 0.000 1.053 192 K CA 1.815 58.122 56.287 0.032 0.000 0.946 192 K CB -0.325 32.195 32.500 0.033 0.000 0.723 192 K HN -0.127 nan 8.250 nan 0.000 0.446 193 R N 0.205 120.715 120.500 0.017 0.000 2.159 193 R HA -0.143 4.196 4.340 -0.000 0.000 0.237 193 R C 2.383 178.676 176.300 -0.012 0.000 1.131 193 R CA 1.595 57.697 56.100 0.003 0.000 0.982 193 R CB -0.224 30.076 30.300 -0.001 0.000 0.868 193 R HN 0.463 nan 8.270 nan 0.000 0.453 194 M N 0.501 120.092 119.600 -0.014 0.000 2.064 194 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 194 M C 1.769 178.004 176.300 -0.109 0.000 1.073 194 M CA 1.734 57.004 55.300 -0.051 0.000 1.124 194 M CB -0.021 32.553 32.600 -0.043 0.000 1.326 194 M HN -0.003 nan 8.290 nan 0.000 0.410 195 I N 1.337 121.837 120.570 -0.117 0.000 2.194 195 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 195 I C 2.082 178.145 176.117 -0.089 0.000 1.093 195 I CA 1.825 63.011 61.300 -0.191 0.000 1.355 195 I CB -1.682 36.292 38.000 -0.044 0.000 1.046 195 I HN 0.487 nan 8.210 nan 0.000 0.413 196 E N 0.581 120.773 120.200 -0.015 0.000 2.396 196 E HA -0.137 4.213 4.350 -0.000 0.000 0.200 196 E C 1.827 178.430 176.600 0.006 0.000 1.023 196 E CA 1.032 57.445 56.400 0.021 0.000 0.857 196 E CB -0.075 29.636 29.700 0.019 0.000 0.775 196 E HN 0.529 nan 8.360 nan 0.000 0.525 197 A N 0.164 122.961 122.820 -0.038 0.000 2.343 197 A HA 0.116 4.436 4.320 -0.000 0.000 0.223 197 A C 0.797 178.349 177.584 -0.053 0.000 1.214 197 A CA -0.314 51.702 52.037 -0.036 0.000 0.900 197 A CB 0.331 19.304 19.000 -0.045 0.000 0.942 197 A HN 0.197 nan 8.150 nan 0.000 0.507 198 C N 1.641 120.867 119.300 -0.122 0.000 2.466 198 C HA 0.658 5.118 4.460 -0.000 0.000 0.379 198 C C -0.003 175.037 174.990 0.083 0.000 1.251 198 C CA -0.522 58.407 59.018 -0.148 0.000 2.263 198 C CB 0.393 27.814 27.740 -0.532 0.000 2.511 198 C HN 0.734 nan 8.230 nan 0.000 0.573 199 D N -0.410 120.084 120.400 0.156 0.000 2.759 199 D HA 0.170 4.810 4.640 -0.000 0.000 0.321 199 D C 0.519 176.980 176.300 0.268 0.000 1.267 199 D CA -0.682 53.471 54.000 0.254 0.000 0.933 199 D CB 0.128 41.029 40.800 0.169 0.000 1.431 199 D HN 0.627 nan 8.370 nan 0.000 0.504 200 E N -0.550 119.799 120.200 0.248 0.000 2.338 200 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 200 E C 0.416 177.284 176.600 0.447 0.000 1.007 200 E CA 0.671 57.237 56.400 0.277 0.000 0.849 200 E CB -0.424 29.381 29.700 0.176 0.000 0.774 200 E HN 0.288 nan 8.360 nan 0.000 0.506 201 N N 0.898 119.828 118.700 0.385 0.000 2.398 201 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 201 N C -0.257 175.274 175.510 0.035 0.000 1.122 201 N CA 0.414 53.734 53.050 0.450 0.000 0.866 201 N CB 0.525 39.164 38.487 0.254 0.000 0.970 201 N HN 0.069 nan 8.380 nan 0.000 0.462 202 T N 2.075 116.681 114.554 0.086 0.000 2.779 202 T HA 0.144 4.494 4.350 -0.000 0.000 0.296 202 T C 1.911 176.526 174.700 -0.141 0.000 0.938 202 T CA -0.307 61.750 62.100 -0.072 0.000 1.119 202 T CB 0.700 69.565 68.868 -0.005 0.000 0.891 202 T HN 0.218 nan 8.240 nan 0.000 0.526 203 I N 0.850 121.202 120.570 -0.363 0.000 2.761 203 I HA 0.412 4.582 4.170 -0.000 0.000 0.261 203 I C 0.931 177.064 176.117 0.026 0.000 1.198 203 I CA 0.157 61.302 61.300 -0.258 0.000 1.482 203 I CB -0.048 37.793 38.000 -0.264 0.000 1.100 203 I HN 0.674 nan 8.210 nan 0.000 0.445 204 G N 0.096 108.893 108.800 -0.004 0.000 2.316 204 G HA2 0.410 4.370 3.960 -0.000 0.000 0.296 204 G HA3 0.410 4.370 3.960 -0.000 0.000 0.296 204 G C -1.775 173.103 174.900 -0.038 0.000 1.399 204 G CA -0.442 44.672 45.100 0.024 0.000 0.833 204 G HN -0.064 nan 8.290 nan 0.000 0.565 205 V N -0.213 119.674 119.914 -0.045 0.000 2.555 205 V HA 0.651 4.770 4.120 -0.000 0.000 0.302 205 V C -0.174 175.840 176.094 -0.134 0.000 1.038 205 V CA -0.688 61.555 62.300 -0.096 0.000 0.887 205 V CB 1.828 33.603 31.823 -0.080 0.000 0.991 205 V HN 0.772 nan 8.190 nan 0.000 0.434 206 V N 6.711 126.488 119.914 -0.229 0.000 2.284 206 V HA 0.357 4.477 4.120 -0.000 0.000 0.274 206 V C -2.479 173.466 176.094 -0.247 0.000 1.023 206 V CA -1.689 60.413 62.300 -0.330 0.000 0.808 206 V CB 1.245 32.621 31.823 -0.745 0.000 1.035 206 V HN 0.731 nan 8.190 nan 0.000 0.445 207 P HA 0.328 nan 4.420 nan 0.000 0.278 207 P C -0.159 177.100 177.300 -0.068 0.000 1.238 207 P CA -0.150 62.900 63.100 -0.085 0.000 0.794 207 P CB 0.746 32.405 31.700 -0.067 0.000 0.955 208 T N 3.031 117.589 114.554 0.007 0.000 2.929 208 T HA 0.255 4.605 4.350 -0.000 0.000 0.331 208 T C -0.400 174.351 174.700 0.086 0.000 1.120 208 T CA -0.092 62.040 62.100 0.052 0.000 0.973 208 T CB -0.744 68.182 68.868 0.096 0.000 1.036 208 T HN 0.148 nan 8.240 nan 0.000 0.502 209 F N 3.813 123.672 119.950 -0.151 0.000 2.678 209 F HA 0.468 4.995 4.527 -0.000 0.000 0.358 209 F C 1.087 176.878 175.800 -0.015 0.000 1.256 209 F CA -0.678 57.188 58.000 -0.223 0.000 1.278 209 F CB -0.668 37.992 39.000 -0.567 0.000 1.681 209 F HN 0.744 nan 8.300 nan 0.000 0.661 210 G N 2.924 111.666 108.800 -0.098 0.000 2.328 210 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.244 210 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.244 210 G C -1.045 173.853 174.900 -0.003 0.000 1.317 210 G CA -0.723 44.285 45.100 -0.153 0.000 1.261 210 G HN 0.339 nan 8.290 nan 0.000 0.648 211 V N 2.096 122.033 119.914 0.039 0.000 2.540 211 V HA 0.217 4.337 4.120 -0.000 0.000 0.297 211 V C 2.244 178.418 176.094 0.134 0.000 1.024 211 V CA 1.075 63.452 62.300 0.129 0.000 1.105 211 V CB 0.671 32.615 31.823 0.203 0.000 0.938 211 V HN 0.987 nan 8.190 nan 0.000 0.482 212 T N 2.543 117.107 114.554 0.018 0.000 2.622 212 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 212 T C 1.493 176.206 174.700 0.021 0.000 1.047 212 T CA 1.904 63.903 62.100 -0.168 0.000 1.159 212 T CB -0.649 67.838 68.868 -0.635 0.000 0.863 212 T HN 0.572 nan 8.240 nan 0.000 0.422 213 Y N 2.762 123.178 120.300 0.194 0.000 2.193 213 Y HA -0.116 4.434 4.550 -0.000 0.000 0.285 213 Y C 3.165 179.259 175.900 0.323 0.000 1.166 213 Y CA 1.511 59.812 58.100 0.335 0.000 1.181 213 Y CB -0.930 37.705 38.460 0.291 0.000 0.976 213 Y HN 0.583 nan 8.280 nan 0.000 0.520 214 T N -5.948 108.818 114.554 0.353 0.000 2.955 214 T HA 0.443 4.792 4.350 -0.000 0.000 0.251 214 T C 1.752 176.556 174.700 0.175 0.000 1.002 214 T CA 0.461 62.704 62.100 0.238 0.000 0.970 214 T CB 0.346 69.338 68.868 0.206 0.000 1.091 214 T HN 0.446 nan 8.240 nan 0.000 0.495 215 G N 1.919 110.818 108.800 0.166 0.000 2.176 215 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 215 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 215 G C -0.113 174.733 174.900 -0.090 0.000 0.979 215 G CA -0.031 45.108 45.100 0.066 0.000 0.641 215 G HN 0.647 nan 8.290 nan 0.000 0.530 216 N N -0.256 118.424 118.700 -0.033 0.000 2.492 216 N HA 0.533 5.273 4.740 -0.000 0.000 0.289 216 N C -0.371 175.048 175.510 -0.153 0.000 1.133 216 N CA -0.340 52.651 53.050 -0.098 0.000 0.961 216 N CB 0.713 39.244 38.487 0.073 0.000 1.186 216 N HN 0.082 nan 8.380 nan 0.000 0.493 217 Y N 0.497 120.666 120.300 -0.218 0.000 2.301 217 Y HA 0.107 4.657 4.550 -0.000 0.000 0.328 217 Y C 0.976 176.728 175.900 -0.247 0.000 1.242 217 Y CA -0.293 57.543 58.100 -0.440 0.000 1.323 217 Y CB 0.553 38.488 38.460 -0.876 0.000 1.266 217 Y HN 0.442 nan 8.280 nan 0.000 0.527 218 E N 2.683 122.891 120.200 0.014 0.000 2.173 218 E HA 0.282 4.632 4.350 -0.000 0.000 0.249 218 E C -1.435 175.199 176.600 0.056 0.000 0.923 218 E CA -0.558 55.854 56.400 0.020 0.000 0.754 218 E CB -0.016 29.721 29.700 0.063 0.000 1.177 218 E HN 0.391 nan 8.360 nan 0.000 0.430 219 F N 4.549 124.485 119.950 -0.022 0.000 2.571 219 F HA 0.061 4.588 4.527 -0.000 0.000 0.390 219 F C -1.449 174.327 175.800 -0.039 0.000 1.043 219 F CA -1.506 56.490 58.000 -0.007 0.000 1.164 219 F CB 0.390 39.368 39.000 -0.036 0.000 1.049 219 F HN 0.507 nan 8.300 nan 0.000 0.552 220 P HA -0.173 nan 4.420 nan 0.000 0.220 220 P C 1.580 178.905 177.300 0.041 0.000 1.152 220 P CA 0.752 63.852 63.100 0.000 0.000 0.812 220 P CB 0.166 31.794 31.700 -0.120 0.000 0.792 221 Q N 0.652 120.485 119.800 0.055 0.000 1.978 221 Q HA -0.194 4.146 4.340 -0.000 0.000 0.211 221 Q C -0.678 175.377 176.000 0.092 0.000 1.013 221 Q CA 3.234 59.074 55.803 0.062 0.000 0.869 221 Q CB -1.971 26.803 28.738 0.060 0.000 0.953 221 Q HN 0.166 nan 8.270 nan 0.000 0.415 222 P HA -0.159 nan 4.420 nan 0.000 0.215 222 P C 0.929 178.268 177.300 0.064 0.000 1.153 222 P CA 1.446 64.578 63.100 0.054 0.000 0.853 222 P CB -0.134 31.586 31.700 0.033 0.000 0.788 223 L N -2.035 119.231 121.223 0.073 0.000 2.141 223 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 223 L C 2.673 179.587 176.870 0.074 0.000 1.094 223 L CA 1.431 56.306 54.840 0.058 0.000 0.763 223 L CB -1.260 40.826 42.059 0.046 0.000 0.908 223 L HN 0.189 nan 8.230 nan 0.000 0.437 224 H N 0.728 119.790 119.070 -0.012 0.000 2.321 224 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 224 H C 1.714 177.044 175.328 0.004 0.000 1.087 224 H CA 1.857 57.896 56.048 -0.015 0.000 1.319 224 H CB 0.303 30.047 29.762 -0.031 0.000 1.379 224 H HN 0.339 nan 8.280 nan 0.000 0.501 225 D N 0.681 121.090 120.400 0.016 0.000 2.104 225 D HA -0.147 4.492 4.640 -0.000 0.000 0.194 225 D C 2.260 178.541 176.300 -0.032 0.000 0.994 225 D CA 1.225 55.203 54.000 -0.037 0.000 0.830 225 D CB -0.647 40.162 40.800 0.014 0.000 0.959 225 D HN 0.470 nan 8.370 nan 0.000 0.452 226 A N 0.948 123.770 122.820 0.003 0.000 1.917 226 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 226 A C 2.441 180.045 177.584 0.033 0.000 1.182 226 A CA 1.158 53.208 52.037 0.022 0.000 0.633 226 A CB -0.865 18.146 19.000 0.017 0.000 0.819 226 A HN 0.235 nan 8.150 nan 0.000 0.448 227 L N -0.898 120.316 121.223 -0.015 0.000 2.141 227 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 227 L C 2.047 178.937 176.870 0.033 0.000 1.094 227 L CA 1.094 55.938 54.840 0.007 0.000 0.763 227 L CB -0.571 41.468 42.059 -0.035 0.000 0.908 227 L HN 0.329 nan 8.230 nan 0.000 0.437 228 D N 0.326 120.678 120.400 -0.080 0.000 2.097 228 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 228 D C 2.107 178.412 176.300 0.008 0.000 0.984 228 D CA 1.184 55.137 54.000 -0.079 0.000 0.826 228 D CB 0.110 40.821 40.800 -0.148 0.000 0.973 228 D HN 0.211 nan 8.370 nan 0.000 0.460 229 K N -0.134 120.285 120.400 0.031 0.000 2.002 229 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 229 K C 2.216 178.871 176.600 0.092 0.000 1.048 229 K CA 0.811 57.128 56.287 0.050 0.000 0.930 229 K CB -0.419 32.114 32.500 0.056 0.000 0.714 229 K HN -0.008 nan 8.250 nan 0.000 0.438 230 F N 2.314 122.254 119.950 -0.018 0.000 2.115 230 F HA -0.323 4.204 4.527 -0.000 0.000 0.300 230 F C 2.557 178.356 175.800 -0.002 0.000 1.092 230 F CA 2.419 60.416 58.000 -0.005 0.000 1.245 230 F CB -0.347 38.654 39.000 0.001 0.000 0.995 230 F HN 0.284 nan 8.300 nan 0.000 0.481 231 Q N -0.016 119.848 119.800 0.106 0.000 2.119 231 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 231 Q C 2.219 178.184 176.000 -0.057 0.000 0.972 231 Q CA 1.378 57.187 55.803 0.010 0.000 0.847 231 Q CB -0.382 28.394 28.738 0.063 0.000 0.903 231 Q HN 0.431 nan 8.270 nan 0.000 0.433 232 A N 0.700 123.500 122.820 -0.035 0.000 2.019 232 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 232 A C 1.291 178.832 177.584 -0.072 0.000 1.164 232 A CA 1.756 53.769 52.037 -0.041 0.000 0.644 232 A CB -0.285 18.702 19.000 -0.021 0.000 0.805 232 A HN 0.522 nan 8.150 nan 0.000 0.449 233 D N -1.697 118.633 120.400 -0.117 0.000 2.355 233 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 233 D C 1.768 177.942 176.300 -0.210 0.000 1.010 233 D CA 1.679 55.593 54.000 -0.143 0.000 0.875 233 D CB 0.019 40.741 40.800 -0.131 0.000 0.966 233 D HN 0.603 nan 8.370 nan 0.000 0.512 234 T N -4.511 109.853 114.554 -0.316 0.000 2.975 234 T HA 0.378 4.728 4.350 -0.000 0.000 0.261 234 T C 1.681 176.264 174.700 -0.194 0.000 0.984 234 T CA 0.532 62.441 62.100 -0.320 0.000 0.911 234 T CB 0.872 69.382 68.868 -0.596 0.000 1.127 234 T HN 0.120 nan 8.240 nan 0.000 0.514 235 G N 2.043 110.755 108.800 -0.147 0.000 2.184 235 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 235 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 235 G C 0.028 174.912 174.900 -0.026 0.000 0.975 235 G CA 0.231 45.291 45.100 -0.066 0.000 0.642 235 G HN 0.700 nan 8.290 nan 0.000 0.536 236 I N 1.530 122.078 120.570 -0.036 0.000 2.322 236 I HA 0.253 4.422 4.170 -0.000 0.000 0.292 236 I C -0.134 176.093 176.117 0.183 0.000 1.060 236 I CA -0.556 60.803 61.300 0.098 0.000 1.309 236 I CB 1.014 39.136 38.000 0.202 0.000 1.415 236 I HN -0.025 nan 8.210 nan 0.000 0.492 237 D N 8.218 128.707 120.400 0.149 0.000 2.347 237 D HA 0.394 5.034 4.640 -0.000 0.000 0.235 237 D C -0.528 175.876 176.300 0.173 0.000 1.149 237 D CA -0.108 53.979 54.000 0.144 0.000 0.850 237 D CB 0.757 41.619 40.800 0.103 0.000 1.061 237 D HN 0.329 nan 8.370 nan 0.000 0.487 238 I N 3.534 124.205 120.570 0.170 0.000 2.377 238 I HA 0.201 4.371 4.170 -0.000 0.000 0.293 238 I C 0.193 176.382 176.117 0.120 0.000 0.987 238 I CA -0.808 60.578 61.300 0.144 0.000 1.185 238 I CB 1.483 39.538 38.000 0.093 0.000 1.341 238 I HN 0.229 nan 8.210 nan 0.000 0.455 239 D N 7.004 127.483 120.400 0.132 0.000 2.332 239 D HA 0.529 5.169 4.640 -0.000 0.000 0.252 239 D C -0.358 176.002 176.300 0.100 0.000 1.050 239 D CA -0.302 53.778 54.000 0.133 0.000 0.970 239 D CB 1.862 42.761 40.800 0.165 0.000 1.141 239 D HN 0.282 nan 8.370 nan 0.000 0.485 240 M N 0.237 119.891 119.600 0.090 0.000 2.598 240 M HA 0.264 4.744 4.480 -0.000 0.000 0.317 240 M C -0.897 175.434 176.300 0.052 0.000 1.179 240 M CA -0.726 54.595 55.300 0.035 0.000 0.936 240 M CB 2.293 34.884 32.600 -0.014 0.000 1.713 240 M HN 0.345 nan 8.290 nan 0.000 0.460 241 H N 2.300 121.321 119.070 -0.082 0.000 2.906 241 H HA 0.456 5.012 4.556 -0.000 0.000 0.324 241 H C -1.538 173.717 175.328 -0.122 0.000 0.973 241 H CA -0.594 55.401 56.048 -0.088 0.000 1.321 241 H CB 0.851 30.595 29.762 -0.030 0.000 1.535 241 H HN 0.473 nan 8.280 nan 0.000 0.518 242 I N 3.631 123.768 120.570 -0.720 0.000 2.441 242 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 242 I C 0.401 176.156 176.117 -0.602 0.000 1.049 242 I CA -0.215 60.761 61.300 -0.540 0.000 1.381 242 I CB 0.859 38.618 38.000 -0.401 0.000 1.409 242 I HN 0.704 nan 8.210 nan 0.000 0.523 243 D N 6.059 126.310 120.400 -0.248 0.000 2.499 243 D HA 0.411 5.051 4.640 -0.000 0.000 0.225 243 D C 0.253 176.549 176.300 -0.007 0.000 1.124 243 D CA -0.344 53.657 54.000 0.001 0.000 0.938 243 D CB 0.784 41.746 40.800 0.270 0.000 1.014 243 D HN 0.602 nan 8.370 nan 0.000 0.517 244 A N 2.949 125.719 122.820 -0.084 0.000 2.833 244 A HA 0.525 4.844 4.320 -0.000 0.000 0.293 244 A C 1.787 179.408 177.584 0.061 0.000 1.338 244 A CA 0.275 52.264 52.037 -0.081 0.000 0.959 244 A CB -0.151 18.636 19.000 -0.355 0.000 1.094 244 A HN 0.521 nan 8.150 nan 0.000 0.569 245 A N 0.080 122.979 122.820 0.131 0.000 1.940 245 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 245 A C 2.358 180.141 177.584 0.330 0.000 1.190 245 A CA 2.707 54.877 52.037 0.221 0.000 0.647 245 A CB -0.466 18.628 19.000 0.157 0.000 0.821 245 A HN 0.533 nan 8.150 nan 0.000 0.457 246 S N -1.257 114.605 115.700 0.270 0.000 2.357 246 S HA 0.206 4.676 4.470 -0.000 0.000 0.209 246 S C 2.202 176.908 174.600 0.177 0.000 1.023 246 S CA 0.494 58.923 58.200 0.382 0.000 0.933 246 S CB -1.140 62.256 63.200 0.326 0.000 0.897 246 S HN 0.736 nan 8.310 nan 0.000 0.529 247 G N 1.691 110.454 108.800 -0.062 0.000 2.503 247 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.221 247 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.221 247 G C 1.475 176.332 174.900 -0.071 0.000 1.131 247 G CA 1.220 46.193 45.100 -0.211 0.000 0.756 247 G HN 0.575 nan 8.290 nan 0.000 0.572 248 G N 0.155 108.910 108.800 -0.074 0.000 2.545 248 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.222 248 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.222 248 G C 1.051 176.042 174.900 0.151 0.000 1.126 248 G CA 0.859 45.934 45.100 -0.042 0.000 0.754 248 G HN 0.415 nan 8.290 nan 0.000 0.583 249 F N -0.274 119.999 119.950 0.539 0.000 2.791 249 F HA 0.508 5.035 4.527 -0.000 0.000 0.308 249 F C 1.403 177.579 175.800 0.627 0.000 1.138 249 F CA -0.391 57.991 58.000 0.636 0.000 1.294 249 F CB 0.478 39.856 39.000 0.630 0.000 0.975 249 F HN -0.006 nan 8.300 nan 0.000 0.512 250 L N -1.450 120.098 121.223 0.543 0.000 2.862 250 L HA 0.293 4.633 4.340 -0.000 0.000 0.169 250 L C 2.468 179.614 176.870 0.460 0.000 1.164 250 L CA 0.768 55.885 54.840 0.462 0.000 0.858 250 L CB -0.997 41.163 42.059 0.167 0.000 1.329 250 L HN 0.028 nan 8.230 nan 0.000 0.514 251 A N 1.288 124.289 122.820 0.302 0.000 1.884 251 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 251 A C -0.350 177.392 177.584 0.264 0.000 1.197 251 A CA 2.320 54.508 52.037 0.251 0.000 0.637 251 A CB -2.092 16.998 19.000 0.150 0.000 0.827 251 A HN 0.271 nan 8.150 nan 0.000 0.450 252 P HA -0.167 nan 4.420 nan 0.000 0.218 252 P C 0.699 177.831 177.300 -0.280 0.000 1.146 252 P CA 1.396 64.464 63.100 -0.054 0.000 0.820 252 P CB -0.139 31.419 31.700 -0.236 0.000 0.778 253 F N -2.416 117.676 119.950 0.237 0.000 2.559 253 F HA 0.055 4.581 4.527 -0.000 0.000 0.286 253 F C 1.921 177.828 175.800 0.178 0.000 1.108 253 F CA 0.346 58.469 58.000 0.206 0.000 1.436 253 F CB -0.599 38.558 39.000 0.261 0.000 1.130 253 F HN -0.254 nan 8.300 nan 0.000 0.584 254 V N -3.259 116.866 119.914 0.352 0.000 3.605 254 V HA 0.661 4.781 4.120 -0.000 0.000 0.284 254 V C 0.582 176.739 176.094 0.105 0.000 1.386 254 V CA 0.412 62.833 62.300 0.201 0.000 1.053 254 V CB 0.010 31.927 31.823 0.157 0.000 0.857 254 V HN 0.095 nan 8.190 nan 0.000 0.436 255 A N 0.844 123.747 122.820 0.138 0.000 3.474 255 A HA 0.672 4.992 4.320 -0.000 0.000 0.251 255 A C -1.839 175.827 177.584 0.135 0.000 1.062 255 A CA -0.419 51.687 52.037 0.114 0.000 0.945 255 A CB 0.287 19.357 19.000 0.118 0.000 1.296 255 A HN 0.316 nan 8.150 nan 0.000 0.592 256 P HA -0.080 nan 4.420 nan 0.000 0.228 256 P C 0.435 177.776 177.300 0.068 0.000 1.151 256 P CA 1.139 64.298 63.100 0.099 0.000 0.770 256 P CB 0.275 32.019 31.700 0.074 0.000 0.786 257 D N -0.730 119.710 120.400 0.066 0.000 2.348 257 D HA 0.061 4.701 4.640 -0.000 0.000 0.211 257 D C 0.923 177.253 176.300 0.051 0.000 0.998 257 D CA 0.195 54.218 54.000 0.038 0.000 0.873 257 D CB 0.079 40.902 40.800 0.039 0.000 0.925 257 D HN 0.254 nan 8.370 nan 0.000 0.524 258 I N 2.128 122.765 120.570 0.111 0.000 2.581 258 I HA -0.052 4.118 4.170 -0.000 0.000 0.285 258 I C 0.080 176.246 176.117 0.081 0.000 1.129 258 I CA -0.084 61.312 61.300 0.159 0.000 1.397 258 I CB 0.901 39.011 38.000 0.182 0.000 1.399 258 I HN -0.346 nan 8.210 nan 0.000 0.537 259 V N 8.390 128.299 119.914 -0.009 0.000 2.372 259 V HA 0.093 4.213 4.120 -0.000 0.000 0.261 259 V C 0.560 176.520 176.094 -0.225 0.000 1.055 259 V CA -0.011 62.172 62.300 -0.195 0.000 0.930 259 V CB 0.216 31.930 31.823 -0.181 0.000 1.031 259 V HN 0.954 nan 8.190 nan 0.000 0.479 260 W N 3.563 124.550 121.300 -0.521 0.000 2.120 260 W HA 0.204 4.864 4.660 -0.000 0.000 0.227 260 W C 0.064 176.136 176.519 -0.744 0.000 0.910 260 W CA 0.253 57.158 57.345 -0.732 0.000 1.111 260 W CB -0.206 28.451 29.460 -1.338 0.000 0.887 260 W HN 0.632 nan 8.180 nan 0.000 0.598 261 D N 1.191 120.553 120.400 -1.730 0.000 2.360 261 D HA 0.114 4.754 4.640 -0.000 0.000 0.289 261 D C 0.873 176.626 176.300 -0.913 0.000 1.183 261 D CA -0.181 52.819 54.000 -1.666 0.000 1.082 261 D CB -0.550 39.181 40.800 -1.782 0.000 1.146 261 D HN -0.211 nan 8.370 nan 0.000 0.545 262 F N -0.534 119.108 119.950 -0.515 0.000 2.722 262 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 262 F C 2.272 177.908 175.800 -0.273 0.000 1.175 262 F CA 0.393 58.223 58.000 -0.283 0.000 1.462 262 F CB -0.380 38.544 39.000 -0.127 0.000 1.111 262 F HN 0.035 nan 8.300 nan 0.000 0.592 263 R N -0.178 120.166 120.500 -0.261 0.000 2.189 263 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 263 R C 0.329 176.484 176.300 -0.242 0.000 1.092 263 R CA 0.488 56.428 56.100 -0.267 0.000 0.989 263 R CB -0.209 29.834 30.300 -0.430 0.000 0.876 263 R HN 0.228 nan 8.270 nan 0.000 0.457 264 L N 1.396 122.412 121.223 -0.344 0.000 2.265 264 L HA 0.193 4.533 4.340 -0.000 0.000 0.288 264 L C -1.674 175.021 176.870 -0.292 0.000 1.058 264 L CA -2.014 52.530 54.840 -0.493 0.000 0.809 264 L CB 1.486 43.067 42.059 -0.796 0.000 1.179 264 L HN -0.219 nan 8.230 nan 0.000 0.429 265 P HA -0.155 nan 4.420 nan 0.000 0.216 265 P C 1.163 178.566 177.300 0.171 0.000 1.153 265 P CA 1.439 64.605 63.100 0.110 0.000 0.858 265 P CB 0.155 31.968 31.700 0.187 0.000 0.789 266 R N -1.061 119.639 120.500 0.333 0.000 2.280 266 R HA 0.038 4.378 4.340 -0.000 0.000 0.207 266 R C 0.170 176.540 176.300 0.116 0.000 1.043 266 R CA 0.192 56.447 56.100 0.258 0.000 1.006 266 R CB -0.484 30.037 30.300 0.368 0.000 0.885 266 R HN 0.079 nan 8.270 nan 0.000 0.467 267 V N 2.373 122.280 119.914 -0.012 0.000 2.403 267 V HA -0.025 4.094 4.120 -0.000 0.000 0.265 267 V C 0.758 176.912 176.094 0.101 0.000 1.034 267 V CA 0.649 62.893 62.300 -0.093 0.000 1.036 267 V CB 0.982 32.590 31.823 -0.359 0.000 1.032 267 V HN 0.068 nan 8.190 nan 0.000 0.478 268 K N 2.527 123.035 120.400 0.180 0.000 2.334 268 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 268 K C 0.544 177.417 176.600 0.455 0.000 1.045 268 K CA 0.398 56.893 56.287 0.346 0.000 1.004 268 K CB 0.456 33.145 32.500 0.315 0.000 0.837 268 K HN 0.798 nan 8.250 nan 0.000 0.510 269 S N -0.643 115.211 115.700 0.257 0.000 2.537 269 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 269 S C -0.705 173.902 174.600 0.012 0.000 1.142 269 S CA -1.049 57.244 58.200 0.154 0.000 0.870 269 S CB 1.612 64.730 63.200 -0.135 0.000 1.112 269 S HN -0.023 nan 8.310 nan 0.000 0.466 270 I N 1.952 122.470 120.570 -0.087 0.000 2.730 270 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 270 I C -0.389 175.727 176.117 -0.001 0.000 1.089 270 I CA -0.670 60.421 61.300 -0.348 0.000 1.041 270 I CB 2.556 40.096 38.000 -0.767 0.000 1.235 270 I HN 0.931 nan 8.210 nan 0.000 0.423 271 S N 3.783 119.449 115.700 -0.055 0.000 2.570 271 S HA 0.977 5.447 4.470 -0.000 0.000 0.286 271 S C -0.908 173.812 174.600 0.200 0.000 1.099 271 S CA -0.648 57.681 58.200 0.214 0.000 0.913 271 S CB 2.649 66.013 63.200 0.274 0.000 1.085 271 S HN 0.955 nan 8.310 nan 0.000 0.480 272 A N 1.129 124.201 122.820 0.420 0.000 2.604 272 A HA 0.770 5.090 4.320 -0.000 0.000 0.295 272 A C -0.684 177.184 177.584 0.474 0.000 1.067 272 A CA -0.805 51.501 52.037 0.447 0.000 0.683 272 A CB 1.313 20.660 19.000 0.577 0.000 1.281 272 A HN 0.863 nan 8.150 nan 0.000 0.407 273 S N 0.739 116.679 115.700 0.400 0.000 2.411 273 S HA 0.419 4.889 4.470 -0.000 0.000 0.294 273 S C 1.437 176.215 174.600 0.296 0.000 1.115 273 S CA 0.170 58.478 58.200 0.180 0.000 1.071 273 S CB 1.178 64.481 63.200 0.172 0.000 0.967 273 S HN 1.230 nan 8.310 nan 0.000 0.488 274 G N 1.963 110.816 108.800 0.089 0.000 2.422 274 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 274 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 274 G C 0.937 175.839 174.900 0.005 0.000 1.140 274 G CA 0.282 45.426 45.100 0.074 0.000 0.775 274 G HN 0.938 nan 8.290 nan 0.000 0.545 275 H N -0.768 118.310 119.070 0.013 0.000 2.547 275 H HA 0.380 4.936 4.556 -0.000 0.000 0.274 275 H C 1.405 176.725 175.328 -0.012 0.000 1.024 275 H CA 0.041 56.072 56.048 -0.029 0.000 1.155 275 H CB 0.253 29.972 29.762 -0.071 0.000 1.344 275 H HN 0.251 nan 8.280 nan 0.000 0.598 276 K N 0.526 121.091 120.400 0.275 0.000 3.533 276 K HA 0.147 4.467 4.320 -0.000 0.000 0.215 276 K C 0.497 177.040 176.600 -0.094 0.000 1.143 276 K CA -0.159 56.194 56.287 0.109 0.000 1.479 276 K CB 0.095 32.776 32.500 0.302 0.000 2.075 276 K HN 0.082 nan 8.250 nan 0.000 0.476 277 F N 1.002 121.141 119.950 0.314 0.000 2.765 277 F HA 0.175 4.702 4.527 -0.000 0.000 0.302 277 F C 1.710 177.703 175.800 0.322 0.000 1.111 277 F CA -0.061 58.119 58.000 0.300 0.000 1.359 277 F CB 0.334 39.536 39.000 0.336 0.000 1.097 277 F HN 0.337 nan 8.300 nan 0.000 0.577 278 G N -0.439 108.519 108.800 0.262 0.000 2.744 278 G HA2 0.029 3.989 3.960 -0.000 0.000 0.211 278 G HA3 0.029 3.989 3.960 -0.000 0.000 0.211 278 G C 1.159 176.106 174.900 0.078 0.000 1.143 278 G CA 0.150 45.130 45.100 -0.201 0.000 0.788 278 G HN 0.426 nan 8.290 nan 0.000 0.534 279 L N -2.043 119.243 121.223 0.106 0.000 4.696 279 L HA -0.198 4.142 4.340 -0.000 0.000 0.425 279 L C 1.115 178.004 176.870 0.031 0.000 1.115 279 L CA 0.012 54.890 54.840 0.063 0.000 0.996 279 L CB -2.204 39.858 42.059 0.005 0.000 2.077 279 L HN 0.405 nan 8.230 nan 0.000 0.792 280 A N 0.419 123.244 122.820 0.008 0.000 2.293 280 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 280 A C -1.899 175.678 177.584 -0.013 0.000 1.119 280 A CA -1.140 50.883 52.037 -0.023 0.000 0.823 280 A CB 0.517 19.481 19.000 -0.060 0.000 1.097 280 A HN 0.064 nan 8.150 nan 0.000 0.491 281 P HA 0.144 nan 4.420 nan 0.000 0.272 281 P C -0.253 177.023 177.300 -0.040 0.000 1.230 281 P CA -0.168 62.880 63.100 -0.087 0.000 0.788 281 P CB 0.474 32.075 31.700 -0.164 0.000 0.949 282 L N 1.189 122.369 121.223 -0.072 0.000 2.628 282 L HA 0.027 4.367 4.340 -0.000 0.000 0.292 282 L C 1.600 178.462 176.870 -0.014 0.000 1.250 282 L CA 1.663 56.445 54.840 -0.097 0.000 0.892 282 L CB -0.936 41.005 42.059 -0.196 0.000 1.138 282 L HN 0.929 nan 8.230 nan 0.000 0.502 283 G N 2.119 111.031 108.800 0.187 0.000 2.155 283 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.135 283 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.135 283 G C -0.467 174.340 174.900 -0.154 0.000 1.023 283 G CA -0.292 44.809 45.100 0.000 0.000 0.688 283 G HN 0.815 nan 8.290 nan 0.000 0.499 284 C N 0.440 119.631 119.300 -0.183 0.000 2.642 284 C HA 0.932 5.392 4.460 -0.000 0.000 0.344 284 C C 0.532 175.101 174.990 -0.702 0.000 1.110 284 C CA 0.703 59.415 59.018 -0.509 0.000 1.298 284 C CB 0.824 28.300 27.740 -0.439 0.000 1.827 284 C HN 1.556 nan 8.230 nan 0.000 0.467 285 G N 3.197 111.567 108.800 -0.717 0.000 2.680 285 G HA2 0.824 4.784 3.960 -0.000 0.000 0.290 285 G HA3 0.824 4.784 3.960 -0.000 0.000 0.290 285 G C -2.087 172.519 174.900 -0.491 0.000 1.355 285 G CA -0.621 44.191 45.100 -0.479 0.000 0.903 285 G HN 0.796 nan 8.290 nan 0.000 0.474 286 W N -0.853 120.531 121.300 0.139 0.000 3.032 286 W HA 0.615 5.275 4.660 -0.000 0.000 0.335 286 W C -0.958 175.702 176.519 0.235 0.000 1.154 286 W CA -0.978 56.489 57.345 0.203 0.000 1.204 286 W CB 2.740 32.373 29.460 0.288 0.000 1.416 286 W HN 0.427 nan 8.180 nan 0.000 0.521 287 V N 5.272 125.475 119.914 0.482 0.000 2.711 287 V HA 0.580 4.699 4.120 -0.000 0.000 0.304 287 V C -1.517 174.691 176.094 0.190 0.000 1.097 287 V CA -0.725 61.717 62.300 0.237 0.000 0.906 287 V CB 1.199 32.996 31.823 -0.043 0.000 1.015 287 V HN 0.392 nan 8.190 nan 0.000 0.427 288 I N 6.072 126.788 120.570 0.243 0.000 2.509 288 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 288 I C -0.440 175.841 176.117 0.274 0.000 1.020 288 I CA -0.726 60.776 61.300 0.336 0.000 1.088 288 I CB 2.000 40.314 38.000 0.523 0.000 1.267 288 I HN 0.588 nan 8.210 nan 0.000 0.430 289 W N 4.598 126.111 121.300 0.355 0.000 2.570 289 W HA 0.313 4.973 4.660 -0.000 0.000 0.337 289 W C 1.362 177.897 176.519 0.027 0.000 1.067 289 W CA -0.580 56.943 57.345 0.298 0.000 1.229 289 W CB 1.841 31.418 29.460 0.194 0.000 1.355 289 W HN 0.636 nan 8.180 nan 0.000 0.555 290 R N 0.599 121.218 120.500 0.199 0.000 2.189 290 R HA -0.108 4.232 4.340 -0.000 0.000 0.223 290 R C -0.222 176.009 176.300 -0.115 0.000 1.092 290 R CA 1.743 57.664 56.100 -0.298 0.000 0.989 290 R CB -0.082 30.203 30.300 -0.024 0.000 0.876 290 R HN 0.430 nan 8.270 nan 0.000 0.457 291 D N -1.964 118.471 120.400 0.059 0.000 2.755 291 D HA -0.014 4.625 4.640 -0.000 0.000 0.277 291 D C -0.436 175.894 176.300 0.051 0.000 1.261 291 D CA -0.813 53.206 54.000 0.032 0.000 0.759 291 D CB 0.284 41.092 40.800 0.013 0.000 1.279 291 D HN -0.003 nan 8.370 nan 0.000 0.420 292 E N -0.743 119.464 120.200 0.012 0.000 2.331 292 E HA -0.151 4.198 4.350 -0.000 0.000 0.199 292 E C 0.575 177.151 176.600 -0.039 0.000 1.008 292 E CA 1.048 57.433 56.400 -0.025 0.000 0.843 292 E CB 0.150 29.834 29.700 -0.027 0.000 0.761 292 E HN 0.355 nan 8.360 nan 0.000 0.507 293 E N -0.364 119.836 120.200 -0.001 0.000 2.371 293 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 293 E C 1.475 178.092 176.600 0.029 0.000 1.012 293 E CA 0.583 56.988 56.400 0.009 0.000 0.860 293 E CB 0.241 29.958 29.700 0.028 0.000 0.811 293 E HN 0.226 nan 8.360 nan 0.000 0.502 294 A N -0.056 122.801 122.820 0.061 0.000 2.123 294 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 294 A C 0.663 178.233 177.584 -0.024 0.000 1.152 294 A CA 0.061 52.186 52.037 0.146 0.000 0.728 294 A CB 0.130 19.344 19.000 0.357 0.000 0.814 294 A HN 0.195 nan 8.150 nan 0.000 0.464 295 L N 1.011 122.061 121.223 -0.288 0.000 2.295 295 L HA 0.494 4.833 4.340 -0.000 0.000 0.281 295 L C -2.839 173.787 176.870 -0.408 0.000 1.018 295 L CA -2.229 52.223 54.840 -0.647 0.000 0.841 295 L CB 1.267 42.665 42.059 -1.102 0.000 1.218 295 L HN -0.148 nan 8.230 nan 0.000 0.424 296 P HA 0.040 nan 4.420 nan 0.000 0.258 296 P C 0.088 177.230 177.300 -0.264 0.000 1.187 296 P CA 0.133 63.132 63.100 -0.168 0.000 0.767 296 P CB 0.728 32.422 31.700 -0.011 0.000 0.770 297 Q N 2.721 122.413 119.800 -0.180 0.000 2.297 297 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 297 Q C 1.089 176.969 176.000 -0.201 0.000 0.981 297 Q CA 1.718 57.408 55.803 -0.188 0.000 0.876 297 Q CB -0.332 28.333 28.738 -0.120 0.000 0.921 297 Q HN 0.451 nan 8.270 nan 0.000 0.446 298 E N -1.045 119.072 120.200 -0.138 0.000 2.347 298 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 298 E C 1.177 177.641 176.600 -0.228 0.000 1.008 298 E CA 0.558 56.892 56.400 -0.109 0.000 0.852 298 E CB 0.051 29.821 29.700 0.116 0.000 0.783 298 E HN 0.351 nan 8.360 nan 0.000 0.505 299 L N -0.070 120.924 121.223 -0.381 0.000 2.529 299 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 299 L C 0.109 176.828 176.870 -0.252 0.000 1.113 299 L CA -0.130 54.436 54.840 -0.457 0.000 0.861 299 L CB 0.502 41.986 42.059 -0.959 0.000 1.012 299 L HN -0.061 nan 8.230 nan 0.000 0.461 300 V N 0.147 119.887 119.914 -0.290 0.000 2.509 300 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 300 V C -0.574 175.484 176.094 -0.061 0.000 1.047 300 V CA -0.273 61.978 62.300 -0.083 0.000 0.952 300 V CB 1.356 33.080 31.823 -0.166 0.000 0.988 300 V HN -0.065 nan 8.190 nan 0.000 0.469 301 F N 3.564 123.532 119.950 0.031 0.000 2.382 301 F HA 0.451 4.978 4.527 -0.000 0.000 0.361 301 F C 0.653 176.477 175.800 0.040 0.000 1.109 301 F CA -0.907 57.120 58.000 0.045 0.000 1.031 301 F CB 0.915 39.964 39.000 0.083 0.000 1.234 301 F HN 0.429 nan 8.300 nan 0.000 0.445 302 N N 2.544 121.318 118.700 0.123 0.000 2.508 302 N HA 0.409 5.149 4.740 -0.000 0.000 0.264 302 N C -0.540 175.040 175.510 0.116 0.000 1.216 302 N CA 0.012 53.117 53.050 0.092 0.000 0.943 302 N CB 1.958 40.471 38.487 0.042 0.000 1.113 302 N HN 0.388 nan 8.380 nan 0.000 0.447 303 V N -1.707 118.262 119.914 0.092 0.000 2.962 303 V HA 0.430 4.550 4.120 -0.000 0.000 0.313 303 V C -0.242 175.908 176.094 0.093 0.000 1.099 303 V CA -1.192 61.161 62.300 0.088 0.000 0.971 303 V CB 2.152 34.006 31.823 0.052 0.000 1.028 303 V HN 0.378 nan 8.190 nan 0.000 0.430 304 D N 2.282 122.737 120.400 0.092 0.000 2.455 304 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 304 D C -1.134 175.271 176.300 0.176 0.000 1.138 304 D CA 0.921 54.982 54.000 0.102 0.000 0.877 304 D CB 0.911 41.756 40.800 0.074 0.000 1.187 304 D HN 0.783 nan 8.370 nan 0.000 0.451 305 Y N 3.258 123.554 120.300 -0.006 0.000 2.325 305 Y HA 0.177 4.727 4.550 -0.000 0.000 0.336 305 Y C -0.450 175.442 175.900 -0.012 0.000 1.130 305 Y CA -0.994 57.097 58.100 -0.015 0.000 1.264 305 Y CB -0.033 38.414 38.460 -0.022 0.000 1.128 305 Y HN 0.406 nan 8.280 nan 0.000 0.469 306 L N 6.290 127.386 121.223 -0.212 0.000 3.721 306 L HA -0.328 4.012 4.340 -0.000 0.000 0.625 306 L C 1.240 177.995 176.870 -0.192 0.000 1.186 306 L CA 1.229 55.897 54.840 -0.286 0.000 0.961 306 L CB -1.396 40.333 42.059 -0.550 0.000 1.418 306 L HN 1.106 nan 8.230 nan 0.000 0.838 307 G N -0.322 108.421 108.800 -0.094 0.000 3.163 307 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.227 307 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.227 307 G C 0.729 175.602 174.900 -0.045 0.000 1.300 307 G CA 0.323 45.385 45.100 -0.062 0.000 0.867 307 G HN 1.189 nan 8.290 nan 0.000 0.533 308 G N -0.984 107.777 108.800 -0.064 0.000 2.531 308 G HA2 0.544 4.504 3.960 -0.000 0.000 0.253 308 G HA3 0.544 4.504 3.960 -0.000 0.000 0.253 308 G C -0.265 174.647 174.900 0.020 0.000 1.439 308 G CA 0.345 45.429 45.100 -0.026 0.000 1.056 308 G HN 0.528 nan 8.290 nan 0.000 0.555 309 Q N -0.951 118.875 119.800 0.044 0.000 2.394 309 Q HA 0.588 4.928 4.340 -0.000 0.000 0.273 309 Q C -1.317 174.749 176.000 0.110 0.000 1.089 309 Q CA -0.531 55.318 55.803 0.076 0.000 0.812 309 Q CB 2.855 31.620 28.738 0.046 0.000 1.353 309 Q HN 0.499 nan 8.270 nan 0.000 0.438 310 I N -0.115 120.529 120.570 0.124 0.000 2.656 310 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 310 I C -0.563 175.589 176.117 0.059 0.000 1.144 310 I CA -0.634 60.729 61.300 0.105 0.000 1.038 310 I CB 2.040 40.116 38.000 0.126 0.000 1.244 310 I HN 0.650 nan 8.210 nan 0.000 0.420 311 G N 3.560 112.390 108.800 0.050 0.000 2.377 311 G HA2 0.509 4.469 3.960 -0.000 0.000 0.299 311 G HA3 0.509 4.469 3.960 -0.000 0.000 0.299 311 G C -0.464 174.485 174.900 0.081 0.000 1.150 311 G CA -0.223 44.912 45.100 0.058 0.000 0.847 311 G HN 0.623 nan 8.290 nan 0.000 0.501 312 T N -0.486 114.150 114.554 0.136 0.000 2.815 312 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 312 T C -1.289 173.607 174.700 0.326 0.000 1.000 312 T CA -0.782 61.415 62.100 0.162 0.000 0.958 312 T CB 1.183 70.094 68.868 0.072 0.000 0.944 312 T HN 0.302 nan 8.240 nan 0.000 0.442 313 F N 4.000 124.032 119.950 0.137 0.000 2.434 313 F HA 0.775 5.302 4.527 -0.000 0.000 0.367 313 F C -0.557 175.367 175.800 0.206 0.000 1.093 313 F CA -1.406 56.684 58.000 0.150 0.000 1.085 313 F CB 0.438 39.485 39.000 0.079 0.000 1.322 313 F HN 1.090 nan 8.300 nan 0.000 0.452 314 A N 6.021 128.862 122.820 0.036 0.000 2.594 314 A HA 0.530 4.850 4.320 -0.000 0.000 0.296 314 A C -0.070 177.504 177.584 -0.016 0.000 1.061 314 A CA -0.632 51.385 52.037 -0.033 0.000 0.689 314 A CB 0.636 19.766 19.000 0.217 0.000 1.280 314 A HN 0.569 nan 8.150 nan 0.000 0.406 315 I N 0.596 121.137 120.570 -0.048 0.000 2.333 315 I HA -0.048 4.122 4.170 -0.000 0.000 0.246 315 I C 0.687 176.832 176.117 0.045 0.000 1.106 315 I CA 0.434 61.737 61.300 0.005 0.000 1.411 315 I CB -0.218 37.793 38.000 0.018 0.000 1.082 315 I HN 0.556 nan 8.210 nan 0.000 0.420 316 N N 0.803 119.534 118.700 0.052 0.000 2.503 316 N HA 0.098 4.838 4.740 -0.000 0.000 0.267 316 N C 0.099 175.741 175.510 0.219 0.000 1.214 316 N CA 0.002 53.105 53.050 0.088 0.000 0.959 316 N CB 1.660 40.157 38.487 0.017 0.000 1.142 316 N HN -0.020 nan 8.380 nan 0.000 0.455 317 F N 0.681 120.652 119.950 0.036 0.000 2.464 317 F HA 0.253 4.780 4.527 -0.000 0.000 0.223 317 F C 0.926 176.786 175.800 0.101 0.000 1.089 317 F CA -0.064 57.969 58.000 0.055 0.000 0.972 317 F CB -0.526 38.476 39.000 0.003 0.000 1.155 317 F HN 0.215 nan 8.300 nan 0.000 0.665 318 S N 1.999 117.801 115.700 0.169 0.000 2.560 318 S HA 0.456 4.926 4.470 -0.000 0.000 0.284 318 S C -0.605 174.017 174.600 0.036 0.000 1.327 318 S CA -0.287 57.928 58.200 0.024 0.000 1.055 318 S CB 0.099 63.355 63.200 0.095 0.000 0.868 318 S HN 0.507 nan 8.310 nan 0.000 0.506 319 R N 0.878 121.381 120.500 0.006 0.000 3.062 319 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 319 R C -3.828 172.437 176.300 -0.058 0.000 1.003 319 R CA -1.696 54.382 56.100 -0.038 0.000 0.872 319 R CB -0.145 30.104 30.300 -0.085 0.000 1.280 319 R HN 0.258 nan 8.270 nan 0.000 0.516 320 P HA 0.038 nan 4.420 nan 0.000 0.262 320 P C -0.068 177.161 177.300 -0.119 0.000 1.182 320 P CA 0.486 63.517 63.100 -0.115 0.000 0.761 320 P CB 0.961 32.587 31.700 -0.123 0.000 0.795 321 A N 3.821 126.595 122.820 -0.076 0.000 2.275 321 A HA 0.170 4.489 4.320 -0.000 0.000 0.212 321 A C 2.197 179.750 177.584 -0.053 0.000 1.201 321 A CA 1.026 53.056 52.037 -0.012 0.000 0.843 321 A CB -1.015 18.009 19.000 0.040 0.000 0.873 321 A HN 0.596 nan 8.150 nan 0.000 0.492 322 G N 0.280 109.029 108.800 -0.086 0.000 2.491 322 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 322 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 322 G C 1.448 176.290 174.900 -0.096 0.000 1.180 322 G CA 1.387 46.435 45.100 -0.086 0.000 0.774 322 G HN 0.533 nan 8.290 nan 0.000 0.562 323 Q N -0.068 119.648 119.800 -0.141 0.000 2.061 323 Q HA -0.035 4.305 4.340 -0.000 0.000 0.204 323 Q C 2.820 178.743 176.000 -0.127 0.000 0.984 323 Q CA 1.303 57.013 55.803 -0.155 0.000 0.846 323 Q CB -0.799 27.810 28.738 -0.215 0.000 0.902 323 Q HN 0.338 nan 8.270 nan 0.000 0.421 324 V N 0.639 120.469 119.914 -0.140 0.000 2.255 324 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 324 V C 2.058 178.207 176.094 0.092 0.000 1.051 324 V CA 1.829 64.116 62.300 -0.022 0.000 1.018 324 V CB -0.527 31.327 31.823 0.052 0.000 0.641 324 V HN 0.390 nan 8.190 nan 0.000 0.445 325 I N 0.170 120.781 120.570 0.069 0.000 2.208 325 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 325 I C 2.613 178.814 176.117 0.140 0.000 1.097 325 I CA 1.603 62.969 61.300 0.109 0.000 1.363 325 I CB -0.633 37.404 38.000 0.061 0.000 1.051 325 I HN 0.332 nan 8.210 nan 0.000 0.413 326 A N 0.196 123.048 122.820 0.053 0.000 1.898 326 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 326 A C 2.244 179.882 177.584 0.090 0.000 1.181 326 A CA 1.799 53.867 52.037 0.052 0.000 0.620 326 A CB -0.624 18.347 19.000 -0.049 0.000 0.819 326 A HN 0.415 nan 8.150 nan 0.000 0.442 327 Q N -1.249 118.551 119.800 0.001 0.000 2.061 327 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 327 Q C 1.850 177.650 176.000 -0.333 0.000 0.984 327 Q CA 2.430 58.128 55.803 -0.174 0.000 0.846 327 Q CB -0.658 28.038 28.738 -0.070 0.000 0.902 327 Q HN 0.709 nan 8.270 nan 0.000 0.421 328 Y N -0.354 119.852 120.300 -0.156 0.000 2.224 328 Y HA -0.284 4.266 4.550 -0.000 0.000 0.289 328 Y C 2.008 177.953 175.900 0.074 0.000 1.146 328 Y CA 1.914 60.001 58.100 -0.021 0.000 1.182 328 Y CB -0.587 37.946 38.460 0.121 0.000 0.983 328 Y HN 0.393 nan 8.280 nan 0.000 0.524 329 Y N 1.024 121.356 120.300 0.053 0.000 2.114 329 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 329 Y C 2.287 178.174 175.900 -0.021 0.000 1.143 329 Y CA 2.223 60.326 58.100 0.004 0.000 1.135 329 Y CB -0.528 37.950 38.460 0.031 0.000 0.980 329 Y HN 0.054 nan 8.280 nan 0.000 0.499 330 E N 0.062 120.220 120.200 -0.070 0.000 2.118 330 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 330 E C 2.085 178.745 176.600 0.099 0.000 0.992 330 E CA 1.204 57.542 56.400 -0.102 0.000 0.804 330 E CB -0.589 29.137 29.700 0.044 0.000 0.741 330 E HN 0.468 nan 8.360 nan 0.000 0.458 331 F N 0.838 120.800 119.950 0.020 0.000 2.051 331 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 331 F C 2.492 178.219 175.800 -0.122 0.000 1.122 331 F CA 0.736 58.747 58.000 0.018 0.000 1.201 331 F CB -1.225 37.727 39.000 -0.080 0.000 0.978 331 F HN -0.016 nan 8.300 nan 0.000 0.472 332 L N -0.650 120.507 121.223 -0.110 0.000 2.083 332 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 332 L C 2.657 179.428 176.870 -0.165 0.000 1.083 332 L CA 1.232 55.959 54.840 -0.188 0.000 0.752 332 L CB -0.670 41.211 42.059 -0.297 0.000 0.899 332 L HN 0.088 nan 8.230 nan 0.000 0.433 333 R N 0.778 121.098 120.500 -0.301 0.000 2.119 333 R HA -0.046 4.293 4.340 -0.000 0.000 0.222 333 R C 1.962 178.169 176.300 -0.155 0.000 1.088 333 R CA 1.185 57.100 56.100 -0.309 0.000 0.984 333 R CB 0.091 29.994 30.300 -0.663 0.000 0.884 333 R HN 0.384 nan 8.270 nan 0.000 0.447 334 L N -0.963 120.207 121.223 -0.088 0.000 2.349 334 L HA 0.240 4.580 4.340 -0.000 0.000 0.200 334 L C 1.211 178.145 176.870 0.107 0.000 1.064 334 L CA 0.528 55.354 54.840 -0.024 0.000 0.821 334 L CB -0.519 41.440 42.059 -0.167 0.000 1.027 334 L HN 0.380 nan 8.230 nan 0.000 0.476 335 G N 0.479 109.413 108.800 0.223 0.000 2.806 335 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.236 335 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.236 335 G C 0.436 175.520 174.900 0.308 0.000 1.387 335 G CA 0.323 45.542 45.100 0.199 0.000 0.884 335 G HN 0.228 nan 8.290 nan 0.000 0.560 336 R N -0.012 120.662 120.500 0.290 0.000 2.096 336 R HA -0.114 4.225 4.340 -0.000 0.000 0.240 336 R C 2.605 179.102 176.300 0.328 0.000 1.139 336 R CA 2.014 58.391 56.100 0.462 0.000 0.952 336 R CB -0.379 30.100 30.300 0.299 0.000 0.854 336 R HN 0.758 nan 8.270 nan 0.000 0.436 337 E N 0.012 120.329 120.200 0.196 0.000 2.033 337 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 337 E C 2.048 178.706 176.600 0.096 0.000 1.011 337 E CA 1.667 58.146 56.400 0.132 0.000 0.815 337 E CB -0.301 29.449 29.700 0.084 0.000 0.755 337 E HN 0.427 nan 8.360 nan 0.000 0.451 338 G N -0.206 108.637 108.800 0.071 0.000 2.514 338 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 338 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 338 G C 1.287 176.129 174.900 -0.096 0.000 1.198 338 G CA 1.262 46.352 45.100 -0.017 0.000 0.780 338 G HN 0.340 nan 8.290 nan 0.000 0.565 339 Y N 1.224 121.394 120.300 -0.216 0.000 2.114 339 Y HA -0.180 4.370 4.550 -0.000 0.000 0.282 339 Y C 3.450 179.164 175.900 -0.310 0.000 1.165 339 Y CA 1.946 59.765 58.100 -0.469 0.000 1.148 339 Y CB -0.783 36.859 38.460 -1.363 0.000 0.972 339 Y HN 0.162 nan 8.280 nan 0.000 0.504 340 T N 0.160 114.722 114.554 0.013 0.000 2.684 340 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 340 T C 1.849 176.616 174.700 0.112 0.000 1.036 340 T CA 1.800 64.001 62.100 0.168 0.000 1.148 340 T CB -0.219 68.794 68.868 0.242 0.000 0.863 340 T HN 0.308 nan 8.240 nan 0.000 0.436 341 K N 0.587 121.023 120.400 0.060 0.000 2.032 341 K HA -0.076 4.243 4.320 -0.000 0.000 0.209 341 K C 2.385 178.999 176.600 0.023 0.000 1.048 341 K CA 1.217 57.527 56.287 0.038 0.000 0.927 341 K CB -0.659 31.848 32.500 0.012 0.000 0.712 341 K HN 0.231 nan 8.250 nan 0.000 0.441 342 V N 1.444 121.346 119.914 -0.021 0.000 2.261 342 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 342 V C 2.372 178.490 176.094 0.039 0.000 1.047 342 V CA 1.763 64.044 62.300 -0.031 0.000 1.015 342 V CB -0.572 31.181 31.823 -0.118 0.000 0.642 342 V HN 0.239 nan 8.190 nan 0.000 0.446 343 Q N 0.428 120.282 119.800 0.090 0.000 2.096 343 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 343 Q C 2.079 178.213 176.000 0.223 0.000 0.982 343 Q CA 2.018 57.926 55.803 0.176 0.000 0.850 343 Q CB -0.734 28.176 28.738 0.286 0.000 0.901 343 Q HN 0.747 nan 8.270 nan 0.000 0.422 344 N N -0.702 118.134 118.700 0.226 0.000 2.061 344 N HA -0.220 4.519 4.740 -0.000 0.000 0.193 344 N C 1.604 177.206 175.510 0.154 0.000 1.030 344 N CA 0.918 54.103 53.050 0.225 0.000 0.856 344 N CB -0.190 38.381 38.487 0.139 0.000 1.023 344 N HN 0.302 nan 8.380 nan 0.000 0.424 345 A N 0.738 123.607 122.820 0.081 0.000 1.917 345 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 345 A C 2.373 179.976 177.584 0.032 0.000 1.182 345 A CA 1.901 53.956 52.037 0.030 0.000 0.633 345 A CB -0.718 18.280 19.000 -0.004 0.000 0.819 345 A HN 0.246 nan 8.150 nan 0.000 0.448 346 S N -1.473 114.251 115.700 0.038 0.000 2.338 346 S HA -0.133 4.337 4.470 -0.000 0.000 0.218 346 S C 1.862 176.456 174.600 -0.011 0.000 1.032 346 S CA 1.534 59.737 58.200 0.006 0.000 0.999 346 S CB -0.632 62.553 63.200 -0.024 0.000 0.905 346 S HN 0.627 nan 8.310 nan 0.000 0.439 347 Y N 2.020 122.353 120.300 0.054 0.000 2.165 347 Y HA -0.195 4.354 4.550 -0.000 0.000 0.286 347 Y C 2.776 178.688 175.900 0.019 0.000 1.155 347 Y CA 1.382 59.499 58.100 0.028 0.000 1.164 347 Y CB -0.673 37.801 38.460 0.025 0.000 0.978 347 Y HN 0.320 nan 8.280 nan 0.000 0.513 348 Q N -0.178 119.723 119.800 0.168 0.000 2.061 348 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 348 Q C 2.255 178.289 176.000 0.057 0.000 0.984 348 Q CA 2.227 58.080 55.803 0.084 0.000 0.846 348 Q CB -0.253 28.506 28.738 0.036 0.000 0.902 348 Q HN 0.364 nan 8.270 nan 0.000 0.421 349 V N 0.687 120.617 119.914 0.026 0.000 2.307 349 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 349 V C 2.367 178.499 176.094 0.064 0.000 1.045 349 V CA 1.742 64.043 62.300 0.002 0.000 1.024 349 V CB -1.048 30.706 31.823 -0.115 0.000 0.651 349 V HN 0.528 nan 8.190 nan 0.000 0.449 350 A N 0.076 122.935 122.820 0.065 0.000 1.892 350 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 350 A C 2.437 180.046 177.584 0.042 0.000 1.188 350 A CA 2.518 54.593 52.037 0.064 0.000 0.631 350 A CB -0.955 18.081 19.000 0.060 0.000 0.822 350 A HN 0.605 nan 8.150 nan 0.000 0.447 351 A N -1.305 121.556 122.820 0.067 0.000 1.865 351 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 351 A C 2.166 179.752 177.584 0.003 0.000 1.191 351 A CA 1.900 53.953 52.037 0.027 0.000 0.623 351 A CB -0.998 18.032 19.000 0.050 0.000 0.826 351 A HN 0.861 nan 8.150 nan 0.000 0.444 352 Y N 0.661 120.909 120.300 -0.086 0.000 2.081 352 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 352 Y C 1.988 177.804 175.900 -0.140 0.000 1.163 352 Y CA 1.964 59.997 58.100 -0.111 0.000 1.135 352 Y CB -0.537 37.855 38.460 -0.113 0.000 0.970 352 Y HN 0.219 nan 8.280 nan 0.000 0.498 353 L N -0.174 120.881 121.223 -0.279 0.000 2.012 353 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 353 L C 2.833 179.482 176.870 -0.368 0.000 1.073 353 L CA 1.311 55.898 54.840 -0.420 0.000 0.748 353 L CB -1.179 40.758 42.059 -0.203 0.000 0.891 353 L HN 0.395 nan 8.230 nan 0.000 0.431 354 A N 0.085 122.756 122.820 -0.249 0.000 1.908 354 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 354 A C 1.972 179.245 177.584 -0.517 0.000 1.181 354 A CA 2.283 54.126 52.037 -0.323 0.000 0.627 354 A CB -0.686 18.137 19.000 -0.295 0.000 0.818 354 A HN 0.491 nan 8.150 nan 0.000 0.445 355 D N -0.799 119.371 120.400 -0.383 0.000 2.097 355 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 355 D C 1.913 178.032 176.300 -0.302 0.000 0.984 355 D CA 1.531 55.335 54.000 -0.327 0.000 0.826 355 D CB -0.126 40.554 40.800 -0.199 0.000 0.973 355 D HN 0.378 nan 8.370 nan 0.000 0.460 356 E N 0.056 120.027 120.200 -0.382 0.000 2.047 356 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 356 E C 2.495 178.923 176.600 -0.286 0.000 0.987 356 E CA 0.505 56.687 56.400 -0.363 0.000 0.799 356 E CB -0.269 29.075 29.700 -0.594 0.000 0.752 356 E HN 0.490 nan 8.360 nan 0.000 0.449 357 I N 1.240 121.594 120.570 -0.360 0.000 2.361 357 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 357 I C 2.413 178.524 176.117 -0.010 0.000 1.133 357 I CA 0.921 62.002 61.300 -0.365 0.000 1.413 357 I CB -0.318 37.286 38.000 -0.660 0.000 1.073 357 I HN -0.021 nan 8.210 nan 0.000 0.424 358 A N 0.965 123.815 122.820 0.049 0.000 2.019 358 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 358 A C 2.139 179.807 177.584 0.140 0.000 1.164 358 A CA 1.488 53.661 52.037 0.228 0.000 0.644 358 A CB -0.390 18.570 19.000 -0.065 0.000 0.805 358 A HN 0.384 nan 8.150 nan 0.000 0.449 359 K N -0.425 119.998 120.400 0.038 0.000 2.487 359 K HA 0.265 4.585 4.320 -0.000 0.000 0.192 359 K C 0.822 177.457 176.600 0.058 0.000 1.027 359 K CA 0.274 56.575 56.287 0.024 0.000 1.054 359 K CB 0.026 32.516 32.500 -0.017 0.000 0.824 359 K HN 0.457 nan 8.250 nan 0.000 0.510 360 L N -0.487 120.818 121.223 0.136 0.000 2.640 360 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 360 L C 0.813 177.777 176.870 0.158 0.000 1.123 360 L CA -0.421 54.532 54.840 0.188 0.000 0.900 360 L CB 0.595 42.819 42.059 0.274 0.000 1.146 360 L HN 0.167 nan 8.230 nan 0.000 0.484 361 G N -0.293 108.466 108.800 -0.068 0.000 2.441 361 G HA2 0.230 4.190 3.960 -0.000 0.000 0.294 361 G HA3 0.230 4.190 3.960 -0.000 0.000 0.294 361 G C -2.899 171.575 174.900 -0.710 0.000 1.393 361 G CA -0.461 44.327 45.100 -0.519 0.000 0.796 361 G HN -0.307 nan 8.290 nan 0.000 0.494 362 P HA 0.223 nan 4.420 nan 0.000 0.231 362 P C -1.156 176.004 177.300 -0.234 0.000 1.756 362 P CA 0.093 63.008 63.100 -0.309 0.000 0.990 362 P CB -0.719 30.857 31.700 -0.207 0.000 1.973 363 Y N -0.450 119.917 120.300 0.111 0.000 2.387 363 Y HA 0.464 5.014 4.550 -0.000 0.000 0.330 363 Y C 1.010 176.973 175.900 0.105 0.000 1.133 363 Y CA -1.405 56.759 58.100 0.107 0.000 1.152 363 Y CB 1.447 39.940 38.460 0.056 0.000 1.215 363 Y HN 0.119 nan 8.280 nan 0.000 0.466 364 E N 2.579 122.916 120.200 0.230 0.000 2.155 364 E HA 0.372 4.722 4.350 -0.000 0.000 0.264 364 E C -1.698 174.999 176.600 0.161 0.000 0.886 364 E CA -0.592 55.931 56.400 0.205 0.000 0.752 364 E CB 0.656 30.431 29.700 0.125 0.000 1.133 364 E HN 0.481 nan 8.360 nan 0.000 0.414 365 F N 4.079 124.114 119.950 0.142 0.000 2.399 365 F HA 0.249 4.776 4.527 -0.000 0.000 0.342 365 F C 1.237 177.101 175.800 0.106 0.000 1.106 365 F CA -0.171 57.908 58.000 0.132 0.000 1.196 365 F CB 0.802 39.834 39.000 0.053 0.000 1.163 365 F HN 0.553 nan 8.300 nan 0.000 0.547 366 I N 0.936 121.649 120.570 0.240 0.000 4.181 366 I HA 0.125 4.295 4.170 -0.000 0.000 0.331 366 I C -0.197 176.030 176.117 0.183 0.000 1.312 366 I CA 0.501 61.903 61.300 0.171 0.000 1.146 366 I CB 0.623 38.684 38.000 0.102 0.000 1.074 366 I HN 0.450 nan 8.210 nan 0.000 0.402 367 C N 0.946 120.385 119.300 0.231 0.000 2.947 367 C HA 0.299 4.759 4.460 -0.000 0.000 0.401 367 C C 0.914 176.032 174.990 0.214 0.000 1.019 367 C CA -0.312 58.813 59.018 0.177 0.000 1.230 367 C CB 0.664 28.483 27.740 0.130 0.000 1.644 367 C HN 0.478 nan 8.230 nan 0.000 0.523 368 T N 0.526 115.152 114.554 0.120 0.000 3.174 368 T HA 0.425 4.774 4.350 -0.000 0.000 0.269 368 T C 1.136 175.855 174.700 0.032 0.000 1.017 368 T CA 0.872 62.992 62.100 0.034 0.000 0.899 368 T CB -0.036 68.772 68.868 -0.099 0.000 1.077 368 T HN 2.397 nan 8.240 nan 0.000 0.552 369 G N 2.127 110.974 108.800 0.077 0.000 2.246 369 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 369 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 369 G C -0.106 174.894 174.900 0.167 0.000 1.055 369 G CA -0.409 44.776 45.100 0.143 0.000 0.851 369 G HN 0.681 nan 8.290 nan 0.000 0.500 370 R N 0.331 120.868 120.500 0.063 0.000 2.202 370 R HA 0.277 4.616 4.340 -0.000 0.000 0.334 370 R C -0.798 175.424 176.300 -0.129 0.000 1.036 370 R CA -1.520 54.564 56.100 -0.027 0.000 0.878 370 R CB 1.310 31.608 30.300 -0.003 0.000 1.067 370 R HN 0.121 nan 8.270 nan 0.000 0.457 371 P HA -0.228 nan 4.420 nan 0.000 0.218 371 P C 0.206 177.445 177.300 -0.101 0.000 1.146 371 P CA 1.432 64.122 63.100 -0.685 0.000 0.813 371 P CB 0.205 31.361 31.700 -0.908 0.000 0.778 372 D N -0.602 119.793 120.400 -0.008 0.000 2.355 372 D HA -0.081 4.559 4.640 -0.000 0.000 0.218 372 D C 1.350 177.842 176.300 0.320 0.000 1.004 372 D CA 0.565 54.659 54.000 0.157 0.000 0.880 372 D CB -0.109 40.755 40.800 0.107 0.000 0.911 372 D HN 0.319 nan 8.370 nan 0.000 0.528 373 E N -0.038 120.293 120.200 0.218 0.000 2.367 373 E HA 0.329 4.679 4.350 -0.000 0.000 0.204 373 E C 1.020 177.602 176.600 -0.029 0.000 0.840 373 E CA 0.268 56.816 56.400 0.247 0.000 1.051 373 E CB 1.330 31.112 29.700 0.136 0.000 1.051 373 E HN 0.285 nan 8.360 nan 0.000 0.509 374 G N 1.072 109.615 108.800 -0.427 0.000 2.435 374 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 374 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 374 G C -1.042 173.361 174.900 -0.829 0.000 1.240 374 G CA -0.752 43.610 45.100 -1.231 0.000 0.872 374 G HN 0.106 nan 8.290 nan 0.000 0.480 375 I N -1.196 118.958 120.570 -0.693 0.000 3.079 375 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 375 I C -2.407 173.530 176.117 -0.300 0.000 1.094 375 I CA -1.990 59.018 61.300 -0.487 0.000 1.295 375 I CB 1.221 38.922 38.000 -0.498 0.000 1.443 375 I HN 0.048 nan 8.210 nan 0.000 0.607 376 P HA 0.284 nan 4.420 nan 0.000 0.263 376 P C -1.006 176.204 177.300 -0.150 0.000 1.601 376 P CA 0.242 63.090 63.100 -0.419 0.000 1.161 376 P CB 0.233 31.546 31.700 -0.646 0.000 1.730 377 A N 2.416 125.198 122.820 -0.064 0.000 2.606 377 A HA 0.641 4.961 4.320 -0.000 0.000 0.293 377 A C -1.344 176.270 177.584 0.050 0.000 1.082 377 A CA -0.561 51.462 52.037 -0.024 0.000 0.685 377 A CB 1.441 20.406 19.000 -0.059 0.000 1.284 377 A HN 0.115 nan 8.150 nan 0.000 0.408 378 V N 0.564 120.529 119.914 0.086 0.000 2.350 378 V HA 0.498 4.618 4.120 -0.000 0.000 0.285 378 V C -0.525 175.700 176.094 0.219 0.000 1.014 378 V CA -0.514 61.885 62.300 0.165 0.000 0.831 378 V CB 0.860 32.759 31.823 0.127 0.000 1.000 378 V HN 1.037 nan 8.190 nan 0.000 0.433 379 C N 7.777 127.226 119.300 0.249 0.000 2.455 379 C HA 0.986 5.446 4.460 -0.000 0.000 0.320 379 C C -0.720 174.386 174.990 0.194 0.000 1.226 379 C CA -0.602 58.529 59.018 0.189 0.000 1.569 379 C CB 0.390 28.203 27.740 0.123 0.000 2.200 379 C HN 0.874 nan 8.230 nan 0.000 0.491 380 F N 3.488 123.261 119.950 -0.294 0.000 2.817 380 F HA 0.810 5.337 4.527 -0.000 0.000 0.317 380 F C -1.202 174.408 175.800 -0.317 0.000 1.168 380 F CA -1.107 56.631 58.000 -0.437 0.000 0.911 380 F CB 0.761 39.138 39.000 -1.038 0.000 1.337 380 F HN 0.676 nan 8.300 nan 0.000 0.464 381 K N 0.681 120.955 120.400 -0.210 0.000 2.499 381 K HA 0.743 5.063 4.320 -0.000 0.000 0.277 381 K C -1.948 174.678 176.600 0.044 0.000 1.025 381 K CA -1.111 55.052 56.287 -0.207 0.000 0.900 381 K CB 2.140 34.550 32.500 -0.150 0.000 1.494 381 K HN 0.806 nan 8.250 nan 0.000 0.442 382 L N 2.119 123.360 121.223 0.031 0.000 2.360 382 L HA 0.261 4.601 4.340 -0.000 0.000 0.276 382 L C 0.052 176.942 176.870 0.035 0.000 1.121 382 L CA -0.603 54.286 54.840 0.082 0.000 0.845 382 L CB 0.588 42.651 42.059 0.006 0.000 1.143 382 L HN 0.568 nan 8.230 nan 0.000 0.452 383 K N 3.168 123.593 120.400 0.041 0.000 2.477 383 K HA -0.078 4.242 4.320 -0.000 0.000 0.275 383 K C -0.230 176.369 176.600 -0.001 0.000 1.054 383 K CA 0.118 56.419 56.287 0.024 0.000 1.135 383 K CB 0.005 32.512 32.500 0.012 0.000 0.854 383 K HN 0.495 nan 8.250 nan 0.000 0.484 384 D N 2.373 122.774 120.400 0.002 0.000 2.793 384 D HA -0.123 4.516 4.640 -0.000 0.000 0.230 384 D C 1.175 177.467 176.300 -0.014 0.000 1.139 384 D CA 1.691 55.687 54.000 -0.008 0.000 0.838 384 D CB 0.435 41.233 40.800 -0.004 0.000 1.149 384 D HN 0.900 nan 8.370 nan 0.000 0.526 385 G N 2.485 111.274 108.800 -0.020 0.000 2.159 385 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 385 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 385 G C 0.385 175.265 174.900 -0.033 0.000 0.977 385 G CA 0.372 45.459 45.100 -0.023 0.000 0.652 385 G HN 0.518 nan 8.290 nan 0.000 0.531 386 E N 0.314 120.488 120.200 -0.043 0.000 2.283 386 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 386 E C -0.752 175.794 176.600 -0.089 0.000 1.045 386 E CA -0.650 55.711 56.400 -0.064 0.000 0.884 386 E CB 1.070 30.726 29.700 -0.074 0.000 1.106 386 E HN 0.103 nan 8.360 nan 0.000 0.408 387 D N 2.326 122.661 120.400 -0.109 0.000 2.375 387 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 387 D C -2.110 174.089 176.300 -0.168 0.000 1.361 387 D CA -1.192 52.725 54.000 -0.137 0.000 0.995 387 D CB 1.214 41.964 40.800 -0.084 0.000 1.312 387 D HN 0.299 nan 8.370 nan 0.000 0.576 388 P HA 0.292 nan 4.420 nan 0.000 0.251 388 P C 0.652 177.850 177.300 -0.170 0.000 1.223 388 P CA 0.277 63.211 63.100 -0.277 0.000 0.796 388 P CB 0.713 32.132 31.700 -0.468 0.000 1.068 389 G N 0.170 108.858 108.800 -0.186 0.000 2.173 389 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.174 389 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.174 389 G C -0.375 174.640 174.900 0.190 0.000 1.025 389 G CA -0.227 44.890 45.100 0.028 0.000 0.706 389 G HN 0.553 nan 8.290 nan 0.000 0.499 390 Y N -2.771 117.562 120.300 0.056 0.000 2.661 390 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 390 Y C -0.285 175.661 175.900 0.076 0.000 1.186 390 Y CA -0.908 57.233 58.100 0.069 0.000 1.137 390 Y CB 0.114 38.620 38.460 0.077 0.000 1.354 390 Y HN 0.885 nan 8.280 nan 0.000 0.469 391 T N -0.297 114.431 114.554 0.291 0.000 2.944 391 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 391 T C 0.594 175.467 174.700 0.287 0.000 1.010 391 T CA -0.919 61.317 62.100 0.226 0.000 1.025 391 T CB 1.254 70.273 68.868 0.252 0.000 1.079 391 T HN 0.876 nan 8.240 nan 0.000 0.516 392 L N 0.229 121.529 121.223 0.129 0.000 2.275 392 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 392 L C 2.176 179.016 176.870 -0.050 0.000 1.119 392 L CA 1.118 55.951 54.840 -0.011 0.000 0.790 392 L CB -0.635 41.264 42.059 -0.267 0.000 0.919 392 L HN 0.738 nan 8.230 nan 0.000 0.443 393 Y N 0.422 120.733 120.300 0.019 0.000 2.114 393 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 393 Y C 2.557 178.467 175.900 0.016 0.000 1.143 393 Y CA 1.399 59.508 58.100 0.016 0.000 1.135 393 Y CB -0.417 38.057 38.460 0.022 0.000 0.980 393 Y HN 0.231 nan 8.280 nan 0.000 0.499 394 D N 0.085 120.615 120.400 0.216 0.000 2.106 394 D HA -0.216 4.423 4.640 -0.000 0.000 0.191 394 D C 2.210 178.526 176.300 0.027 0.000 0.997 394 D CA 1.527 55.600 54.000 0.122 0.000 0.834 394 D CB -0.682 40.210 40.800 0.154 0.000 0.956 394 D HN 0.218 nan 8.370 nan 0.000 0.448 395 L N 1.200 122.413 121.223 -0.018 0.000 1.990 395 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 395 L C 2.512 179.300 176.870 -0.137 0.000 1.072 395 L CA 2.002 56.740 54.840 -0.171 0.000 0.755 395 L CB -1.076 40.854 42.059 -0.215 0.000 0.889 395 L HN -0.023 nan 8.230 nan 0.000 0.432 396 S N -0.888 114.773 115.700 -0.065 0.000 2.369 396 S HA -0.362 4.108 4.470 -0.000 0.000 0.225 396 S C 2.076 176.672 174.600 -0.008 0.000 1.043 396 S CA 1.964 60.148 58.200 -0.027 0.000 1.074 396 S CB -0.599 62.608 63.200 0.011 0.000 0.962 396 S HN 0.640 nan 8.310 nan 0.000 0.433 397 E N 0.294 120.500 120.200 0.010 0.000 2.049 397 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 397 E C 2.375 178.951 176.600 -0.040 0.000 1.007 397 E CA 1.493 57.893 56.400 0.000 0.000 0.809 397 E CB -0.126 29.581 29.700 0.012 0.000 0.749 397 E HN 0.318 nan 8.360 nan 0.000 0.450 398 R N 0.186 120.639 120.500 -0.078 0.000 2.133 398 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 398 R C 2.445 178.696 176.300 -0.082 0.000 1.151 398 R CA 1.129 57.152 56.100 -0.129 0.000 0.971 398 R CB -0.960 29.239 30.300 -0.169 0.000 0.866 398 R HN 0.392 nan 8.270 nan 0.000 0.447 399 L N -0.007 121.190 121.223 -0.043 0.000 2.179 399 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 399 L C 2.584 179.539 176.870 0.140 0.000 1.096 399 L CA 0.488 55.371 54.840 0.072 0.000 0.779 399 L CB -0.349 41.736 42.059 0.044 0.000 0.922 399 L HN 0.014 nan 8.230 nan 0.000 0.443 400 R N 1.023 121.561 120.500 0.064 0.000 2.127 400 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 400 R C 2.054 178.359 176.300 0.007 0.000 1.134 400 R CA 1.318 57.446 56.100 0.047 0.000 0.975 400 R CB -0.724 29.588 30.300 0.020 0.000 0.865 400 R HN 0.378 nan 8.270 nan 0.000 0.447 401 L N 0.256 121.471 121.223 -0.015 0.000 2.450 401 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 401 L C 1.761 178.606 176.870 -0.042 0.000 1.149 401 L CA 0.960 55.772 54.840 -0.047 0.000 0.816 401 L CB -0.139 41.866 42.059 -0.090 0.000 0.932 401 L HN -0.046 nan 8.230 nan 0.000 0.449 402 R N -0.514 119.980 120.500 -0.010 0.000 2.472 402 R HA 0.228 4.568 4.340 -0.000 0.000 0.279 402 R C 1.183 177.325 176.300 -0.263 0.000 0.953 402 R CA 0.692 56.754 56.100 -0.063 0.000 1.088 402 R CB 0.811 31.168 30.300 0.095 0.000 1.197 402 R HN 0.331 nan 8.270 nan 0.000 0.536 403 G N 0.443 109.131 108.800 -0.186 0.000 2.195 403 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 403 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 403 G C -0.215 174.540 174.900 -0.242 0.000 0.984 403 G CA -0.121 44.836 45.100 -0.238 0.000 0.633 403 G HN 0.296 nan 8.290 nan 0.000 0.525 404 W N 1.107 122.394 121.300 -0.023 0.000 2.218 404 W HA 0.612 5.272 4.660 -0.000 0.000 0.326 404 W C 0.894 177.385 176.519 -0.046 0.000 1.276 404 W CA -0.411 56.907 57.345 -0.045 0.000 1.210 404 W CB 0.620 30.054 29.460 -0.045 0.000 1.143 404 W HN 0.061 nan 8.180 nan 0.000 0.563 405 Q N 2.405 122.337 119.800 0.221 0.000 2.508 405 Q HA 0.321 4.661 4.340 -0.000 0.000 0.247 405 Q C -1.120 174.928 176.000 0.079 0.000 1.047 405 Q CA -0.456 55.410 55.803 0.104 0.000 0.783 405 Q CB 1.455 30.221 28.738 0.048 0.000 1.172 405 Q HN 0.234 nan 8.270 nan 0.000 0.515 406 V N 5.111 125.070 119.914 0.075 0.000 2.304 406 V HA 0.301 4.421 4.120 -0.000 0.000 0.278 406 V C -1.894 174.226 176.094 0.044 0.000 1.018 406 V CA -1.697 60.628 62.300 0.042 0.000 0.814 406 V CB 1.028 32.870 31.823 0.032 0.000 1.021 406 V HN 0.577 nan 8.190 nan 0.000 0.440 407 P HA 0.298 nan 4.420 nan 0.000 0.269 407 P C -0.676 176.712 177.300 0.147 0.000 1.209 407 P CA 0.003 63.168 63.100 0.108 0.000 0.776 407 P CB 1.405 33.155 31.700 0.083 0.000 0.876 408 A N 3.461 126.347 122.820 0.110 0.000 2.385 408 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 408 A C -0.824 176.714 177.584 -0.076 0.000 1.094 408 A CA -0.491 51.441 52.037 -0.175 0.000 0.729 408 A CB 0.494 19.220 19.000 -0.458 0.000 1.194 408 A HN 0.498 nan 8.150 nan 0.000 0.442 409 F N -0.292 119.483 119.950 -0.292 0.000 2.715 409 F HA 0.857 5.384 4.527 -0.000 0.000 0.318 409 F C 0.002 175.760 175.800 -0.070 0.000 1.141 409 F CA -0.716 57.220 58.000 -0.105 0.000 0.950 409 F CB 0.970 39.982 39.000 0.020 0.000 1.374 409 F HN 0.466 nan 8.300 nan 0.000 0.477 410 T N 0.164 114.804 114.554 0.144 0.000 2.875 410 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 410 T C -0.191 174.553 174.700 0.073 0.000 0.995 410 T CA -0.691 61.428 62.100 0.032 0.000 1.060 410 T CB 1.007 69.936 68.868 0.102 0.000 0.967 410 T HN 0.758 nan 8.240 nan 0.000 0.476 411 L N 1.866 123.070 121.223 -0.032 0.000 2.475 411 L HA 0.576 4.916 4.340 -0.000 0.000 0.250 411 L C 1.462 178.312 176.870 -0.033 0.000 1.224 411 L CA -0.454 54.377 54.840 -0.015 0.000 0.821 411 L CB 0.094 42.121 42.059 -0.053 0.000 1.141 411 L HN 0.989 nan 8.230 nan 0.000 0.494 412 G N -1.688 107.050 108.800 -0.104 0.000 2.857 412 G HA2 0.543 4.503 3.960 -0.000 0.000 0.217 412 G HA3 0.543 4.503 3.960 -0.000 0.000 0.217 412 G C 0.275 175.133 174.900 -0.069 0.000 1.357 412 G CA -0.130 44.912 45.100 -0.097 0.000 1.033 412 G HN 0.967 nan 8.290 nan 0.000 0.571 413 G N -0.113 108.655 108.800 -0.053 0.000 2.660 413 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.321 413 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.321 413 G C 0.731 175.612 174.900 -0.031 0.000 1.246 413 G CA 0.826 45.904 45.100 -0.037 0.000 1.000 413 G HN 0.728 nan 8.290 nan 0.000 0.550 414 E N 1.481 121.660 120.200 -0.036 0.000 2.394 414 E HA 0.479 4.829 4.350 -0.000 0.000 0.191 414 E C 1.225 177.805 176.600 -0.034 0.000 1.044 414 E CA 0.418 56.799 56.400 -0.031 0.000 0.939 414 E CB 0.359 30.038 29.700 -0.034 0.000 1.089 414 E HN 0.764 nan 8.360 nan 0.000 0.456 415 A N 0.224 123.022 122.820 -0.037 0.000 2.610 415 A HA 0.118 4.438 4.320 -0.000 0.000 0.291 415 A C 1.401 178.967 177.584 -0.031 0.000 1.116 415 A CA -0.325 51.690 52.037 -0.037 0.000 0.963 415 A CB -0.014 18.958 19.000 -0.046 0.000 1.220 415 A HN 0.046 nan 8.150 nan 0.000 0.530 416 T N 1.301 115.843 114.554 -0.020 0.000 2.996 416 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 416 T C 1.310 176.012 174.700 0.003 0.000 1.126 416 T CA 1.631 63.727 62.100 -0.006 0.000 1.103 416 T CB -0.278 68.590 68.868 -0.000 0.000 0.870 416 T HN 0.801 nan 8.240 nan 0.000 0.528 417 D N 0.238 120.634 120.400 -0.006 0.000 2.369 417 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 417 D C 0.380 176.674 176.300 -0.010 0.000 1.077 417 D CA -0.203 53.797 54.000 0.000 0.000 0.842 417 D CB 0.011 40.809 40.800 -0.003 0.000 0.947 417 D HN 0.357 nan 8.370 nan 0.000 0.509 418 I N 1.605 122.156 120.570 -0.032 0.000 2.315 418 I HA 0.167 4.336 4.170 -0.000 0.000 0.291 418 I C -0.314 175.739 176.117 -0.107 0.000 1.006 418 I CA -0.804 60.458 61.300 -0.063 0.000 1.265 418 I CB 2.097 40.054 38.000 -0.071 0.000 1.387 418 I HN -0.258 nan 8.210 nan 0.000 0.475 419 V N 7.799 127.633 119.914 -0.132 0.000 2.370 419 V HA 0.366 4.486 4.120 -0.000 0.000 0.283 419 V C 0.123 175.988 176.094 -0.381 0.000 1.023 419 V CA -0.428 61.730 62.300 -0.237 0.000 0.857 419 V CB 1.899 33.630 31.823 -0.154 0.000 0.985 419 V HN 0.545 nan 8.190 nan 0.000 0.443 420 V N 3.470 123.042 119.914 -0.570 0.000 3.019 420 V HA 0.735 4.855 4.120 -0.000 0.000 0.317 420 V C -0.440 175.198 176.094 -0.759 0.000 1.094 420 V CA -0.986 60.918 62.300 -0.660 0.000 1.000 420 V CB 2.091 33.558 31.823 -0.595 0.000 1.060 420 V HN 0.822 nan 8.190 nan 0.000 0.443 421 M N 2.540 121.685 119.600 -0.757 0.000 2.393 421 M HA 0.644 5.124 4.480 -0.000 0.000 0.316 421 M C -0.842 175.310 176.300 -0.247 0.000 1.087 421 M CA -0.661 54.321 55.300 -0.530 0.000 0.937 421 M CB 1.888 34.049 32.600 -0.732 0.000 1.668 421 M HN 0.919 nan 8.290 nan 0.000 0.438 422 R N 5.287 125.805 120.500 0.030 0.000 2.483 422 R HA 0.579 4.919 4.340 -0.000 0.000 0.303 422 R C -1.946 174.409 176.300 0.093 0.000 0.987 422 R CA -0.441 55.735 56.100 0.127 0.000 0.881 422 R CB 1.285 31.749 30.300 0.274 0.000 1.177 422 R HN 0.799 nan 8.270 nan 0.000 0.451 423 I N 4.883 125.496 120.570 0.072 0.000 2.321 423 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 423 I C -0.132 175.955 176.117 -0.050 0.000 0.998 423 I CA -0.801 60.499 61.300 0.001 0.000 1.227 423 I CB 1.711 39.726 38.000 0.025 0.000 1.368 423 I HN 0.463 nan 8.210 nan 0.000 0.466 424 M N 6.874 126.386 119.600 -0.146 0.000 2.209 424 M HA 0.318 4.798 4.480 -0.000 0.000 0.355 424 M C -0.972 175.235 176.300 -0.154 0.000 1.171 424 M CA -0.086 55.088 55.300 -0.210 0.000 1.069 424 M CB 0.727 33.110 32.600 -0.362 0.000 1.622 424 M HN 0.561 nan 8.290 nan 0.000 0.459 425 C N 6.031 125.326 119.300 -0.010 0.000 2.288 425 C HA 0.508 4.968 4.460 -0.000 0.000 0.328 425 C C 0.534 175.608 174.990 0.140 0.000 1.071 425 C CA -0.932 58.205 59.018 0.199 0.000 1.594 425 C CB -1.261 26.637 27.740 0.264 0.000 1.700 425 C HN 0.840 nan 8.230 nan 0.000 0.436 426 R N 0.814 121.345 120.500 0.051 0.000 2.574 426 R HA 0.402 4.742 4.340 -0.000 0.000 0.266 426 R C 0.649 177.002 176.300 0.088 0.000 1.157 426 R CA -0.681 55.417 56.100 -0.005 0.000 1.187 426 R CB 0.676 30.904 30.300 -0.120 0.000 1.179 426 R HN 0.599 nan 8.270 nan 0.000 0.600 427 R N 0.130 120.656 120.500 0.044 0.000 2.570 427 R HA 0.057 4.397 4.340 -0.000 0.000 0.277 427 R C 0.243 176.561 176.300 0.030 0.000 1.039 427 R CA 1.311 57.433 56.100 0.037 0.000 1.065 427 R CB 0.120 30.444 30.300 0.040 0.000 0.964 427 R HN 0.884 nan 8.270 nan 0.000 0.428 428 G N 3.438 112.208 108.800 -0.050 0.000 2.144 428 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 428 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 428 G C -0.507 174.522 174.900 0.216 0.000 0.988 428 G CA -0.008 45.026 45.100 -0.110 0.000 0.659 428 G HN 0.571 nan 8.290 nan 0.000 0.522 429 F N 3.241 123.240 119.950 0.082 0.000 2.542 429 F HA 0.424 4.951 4.527 -0.000 0.000 0.323 429 F C 0.697 176.580 175.800 0.138 0.000 1.411 429 F CA -1.782 56.352 58.000 0.224 0.000 1.124 429 F CB -0.003 39.056 39.000 0.099 0.000 1.331 429 F HN 0.339 nan 8.300 nan 0.000 0.560 430 E N 1.023 121.271 120.200 0.081 0.000 2.428 430 E HA -0.089 4.261 4.350 -0.000 0.000 0.257 430 E C 1.178 177.674 176.600 -0.175 0.000 1.197 430 E CA -0.268 56.090 56.400 -0.070 0.000 0.974 430 E CB 0.636 30.300 29.700 -0.059 0.000 0.976 430 E HN 0.529 nan 8.360 nan 0.000 0.463 431 M N 1.343 120.832 119.600 -0.186 0.000 2.110 431 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 431 M C 1.677 177.876 176.300 -0.167 0.000 1.071 431 M CA 2.748 57.904 55.300 -0.240 0.000 1.096 431 M CB -0.901 31.548 32.600 -0.251 0.000 1.300 431 M HN 0.802 nan 8.290 nan 0.000 0.411 432 D N -1.042 119.308 120.400 -0.083 0.000 2.133 432 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 432 D C 1.808 178.183 176.300 0.124 0.000 0.997 432 D CA 1.447 55.446 54.000 -0.002 0.000 0.840 432 D CB -0.328 40.474 40.800 0.005 0.000 0.947 432 D HN 0.419 nan 8.370 nan 0.000 0.452 433 F N 1.058 120.976 119.950 -0.054 0.000 2.146 433 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 433 F C 2.216 178.054 175.800 0.063 0.000 1.096 433 F CA 1.311 59.353 58.000 0.071 0.000 1.275 433 F CB -0.997 38.081 39.000 0.130 0.000 1.008 433 F HN 0.046 nan 8.300 nan 0.000 0.480 434 A N -0.016 122.646 122.820 -0.264 0.000 1.972 434 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 434 A C 2.047 179.564 177.584 -0.112 0.000 1.169 434 A CA 1.680 53.417 52.037 -0.500 0.000 0.635 434 A CB -0.877 17.639 19.000 -0.807 0.000 0.810 434 A HN 0.494 nan 8.150 nan 0.000 0.446 435 E N 0.567 120.779 120.200 0.020 0.000 2.110 435 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 435 E C 1.716 178.372 176.600 0.094 0.000 0.988 435 E CA 1.428 57.895 56.400 0.113 0.000 0.804 435 E CB -0.550 29.201 29.700 0.087 0.000 0.745 435 E HN 0.579 nan 8.360 nan 0.000 0.458 436 L N -0.006 121.308 121.223 0.151 0.000 2.083 436 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 436 L C 2.514 179.486 176.870 0.171 0.000 1.083 436 L CA 0.987 55.970 54.840 0.239 0.000 0.752 436 L CB -0.623 41.695 42.059 0.432 0.000 0.899 436 L HN 0.319 nan 8.230 nan 0.000 0.433 437 L N 0.016 121.187 121.223 -0.087 0.000 1.989 437 L HA -0.228 4.111 4.340 -0.000 0.000 0.211 437 L C 2.355 179.080 176.870 -0.242 0.000 1.071 437 L CA 1.713 56.200 54.840 -0.588 0.000 0.749 437 L CB -0.773 40.786 42.059 -0.835 0.000 0.890 437 L HN 0.089 nan 8.230 nan 0.000 0.431 438 L N 0.097 121.235 121.223 -0.141 0.000 2.013 438 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 438 L C 2.488 179.372 176.870 0.023 0.000 1.073 438 L CA 2.052 56.836 54.840 -0.093 0.000 0.753 438 L CB -0.859 41.129 42.059 -0.119 0.000 0.890 438 L HN 0.467 nan 8.230 nan 0.000 0.432 439 E N -0.619 119.612 120.200 0.051 0.000 2.049 439 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 439 E C 1.785 178.446 176.600 0.102 0.000 1.007 439 E CA 1.695 58.147 56.400 0.085 0.000 0.809 439 E CB -0.170 29.594 29.700 0.107 0.000 0.749 439 E HN 0.569 nan 8.360 nan 0.000 0.450 440 D N -0.641 119.828 120.400 0.116 0.000 2.218 440 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 440 D C 1.524 177.862 176.300 0.064 0.000 0.976 440 D CA 0.742 54.814 54.000 0.120 0.000 0.853 440 D CB -0.244 40.693 40.800 0.229 0.000 0.939 440 D HN 0.229 nan 8.370 nan 0.000 0.481 441 Y N 1.596 121.852 120.300 -0.073 0.000 2.133 441 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 441 Y C 2.046 177.924 175.900 -0.037 0.000 1.134 441 Y CA 1.486 59.536 58.100 -0.083 0.000 1.133 441 Y CB 0.109 38.495 38.460 -0.125 0.000 0.987 441 Y HN -0.172 nan 8.280 nan 0.000 0.502 442 K N -0.268 120.266 120.400 0.223 0.000 2.032 442 K HA -0.198 4.121 4.320 -0.000 0.000 0.209 442 K C 2.328 178.978 176.600 0.083 0.000 1.048 442 K CA 1.277 57.654 56.287 0.151 0.000 0.927 442 K CB -0.493 32.071 32.500 0.107 0.000 0.712 442 K HN 0.360 nan 8.250 nan 0.000 0.441 443 A N 1.140 124.003 122.820 0.071 0.000 1.908 443 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 443 A C 2.281 179.886 177.584 0.036 0.000 1.181 443 A CA 2.062 54.136 52.037 0.061 0.000 0.627 443 A CB -0.674 18.363 19.000 0.063 0.000 0.818 443 A HN 0.196 nan 8.150 nan 0.000 0.445 444 S N -0.376 115.303 115.700 -0.035 0.000 2.368 444 S HA -0.086 4.383 4.470 -0.000 0.000 0.225 444 S C 1.850 176.394 174.600 -0.094 0.000 1.030 444 S CA 1.394 59.533 58.200 -0.102 0.000 0.999 444 S CB -0.457 62.600 63.200 -0.239 0.000 0.844 444 S HN 0.516 nan 8.310 nan 0.000 0.459 445 L N 1.204 122.349 121.223 -0.129 0.000 1.989 445 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 445 L C 2.528 179.400 176.870 0.003 0.000 1.071 445 L CA 1.594 56.357 54.840 -0.129 0.000 0.749 445 L CB -0.625 41.416 42.059 -0.030 0.000 0.890 445 L HN 0.258 nan 8.230 nan 0.000 0.431 446 K N 0.059 120.492 120.400 0.056 0.000 2.044 446 K HA -0.300 4.020 4.320 -0.000 0.000 0.210 446 K C 2.140 178.816 176.600 0.126 0.000 1.049 446 K CA 1.942 58.282 56.287 0.087 0.000 0.927 446 K CB -0.809 31.746 32.500 0.091 0.000 0.713 446 K HN 0.240 nan 8.250 nan 0.000 0.443 447 Y N 0.712 121.023 120.300 0.019 0.000 2.145 447 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 447 Y C 1.757 177.706 175.900 0.083 0.000 1.145 447 Y CA 1.918 60.044 58.100 0.043 0.000 1.148 447 Y CB -0.192 38.236 38.460 -0.053 0.000 0.981 447 Y HN 0.052 nan 8.280 nan 0.000 0.507 448 L N -0.762 120.607 121.223 0.244 0.000 2.187 448 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 448 L C 2.778 179.728 176.870 0.134 0.000 1.100 448 L CA 1.587 56.528 54.840 0.168 0.000 0.765 448 L CB -0.708 41.361 42.059 0.018 0.000 0.904 448 L HN 0.283 nan 8.230 nan 0.000 0.437 449 S N -0.193 115.570 115.700 0.104 0.000 2.345 449 S HA -0.173 4.297 4.470 -0.000 0.000 0.219 449 S C 1.530 176.148 174.600 0.030 0.000 1.031 449 S CA 1.355 59.607 58.200 0.087 0.000 0.984 449 S CB -0.135 63.112 63.200 0.078 0.000 0.874 449 S HN 0.411 nan 8.310 nan 0.000 0.451 450 D N 0.356 120.758 120.400 0.003 0.000 2.378 450 D HA 0.012 4.652 4.640 -0.000 0.000 0.222 450 D C -0.226 175.864 176.300 -0.349 0.000 0.980 450 D CA 0.769 54.694 54.000 -0.126 0.000 0.907 450 D CB -0.183 40.546 40.800 -0.119 0.000 0.899 450 D HN 0.560 nan 8.370 nan 0.000 0.527 451 H N -1.321 117.631 119.070 -0.196 0.000 2.429 451 H HA 0.216 4.772 4.556 -0.000 0.000 0.231 451 H C -1.730 173.572 175.328 -0.043 0.000 1.416 451 H CA -1.252 54.697 56.048 -0.166 0.000 1.443 451 H CB 1.135 30.712 29.762 -0.309 0.000 1.591 451 H HN -0.118 nan 8.280 nan 0.000 0.507 452 P HA -0.194 nan 4.420 nan 0.000 0.217 452 P C 0.868 178.209 177.300 0.069 0.000 1.148 452 P CA 1.048 64.182 63.100 0.057 0.000 0.828 452 P CB 0.508 32.220 31.700 0.020 0.000 0.783 453 K N 0.000 120.437 120.400 0.061 0.000 2.780 453 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 453 K CA 0.000 56.324 56.287 0.061 0.000 0.838 453 K CB 0.000 32.534 32.500 0.056 0.000 1.064 453 K HN 0.000 nan 8.250 nan 0.000 0.543