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 1f0j_1_B DATA FIRST_RESID 152 DATA SEQUENCE SISRFGVNTE NEDHLAKELE DLNKWGLNIF NVAGYSHNRP LTCIMYAIFQ DATA SEQUENCE ERDLLKTFRI SSDTFITYMM TLEDHYHSDV AYHNSLHAAD VAQSTHVLLS DATA SEQUENCE TPALDAVFTD LEILAAIFAA AIHDVDHPGV SNQFLINTNS ELALMYNDES DATA SEQUENCE VLENHHLAVG FKLLQEEHCD IFMNLTKKQR QTLRKMVIDM VLATDMSKHM DATA SEQUENCE SLLADLKTMV ETKKVTSSGV LLLDNYTDRI QVLRNMVHCA DLSNPTKSLE DATA SEQUENCE LYRQWTDRIM EEFFQQGDKE RERGMEISPM CDKHTASVEK SQVGFIDYIV DATA SEQUENCE HPLWETWADL VQPDAQDILD TLEDNRNWYQ SMIPQAP 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 152 S HA 0.000 nan 4.470 nan 0.000 0.327 152 S C 0.000 174.622 174.600 0.037 0.000 1.055 152 S CA 0.000 58.208 58.200 0.013 0.000 1.107 152 S CB 0.000 63.208 63.200 0.014 0.000 0.593 153 I N 3.839 124.524 120.570 0.193 0.000 2.358 153 I HA -0.250 3.919 4.170 -0.000 0.000 0.257 153 I C 2.150 178.431 176.117 0.272 0.000 1.123 153 I CA 2.238 63.739 61.300 0.335 0.000 1.393 153 I CB -0.310 37.857 38.000 0.278 0.000 1.073 153 I HN 0.565 nan 8.210 nan 0.000 0.437 154 S N -0.098 115.679 115.700 0.127 0.000 2.447 154 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 154 S C 2.084 176.700 174.600 0.026 0.000 1.006 154 S CA 0.379 58.630 58.200 0.084 0.000 0.957 154 S CB -0.517 62.709 63.200 0.044 0.000 0.773 154 S HN 0.419 nan 8.310 nan 0.000 0.507 155 R N 0.547 120.995 120.500 -0.087 0.000 2.159 155 R HA 0.012 4.352 4.340 -0.000 0.000 0.237 155 R C 1.438 177.560 176.300 -0.297 0.000 1.131 155 R CA 1.076 57.020 56.100 -0.261 0.000 0.982 155 R CB -1.000 29.013 30.300 -0.478 0.000 0.868 155 R HN 0.579 nan 8.270 nan 0.000 0.453 156 F N -0.110 119.843 119.950 0.005 0.000 2.512 156 F HA 0.162 4.689 4.527 -0.000 0.000 0.296 156 F C 1.739 177.619 175.800 0.132 0.000 1.110 156 F CA 0.759 58.793 58.000 0.057 0.000 1.446 156 F CB -0.370 38.668 39.000 0.064 0.000 1.092 156 F HN 0.204 nan 8.300 nan 0.000 0.554 157 G N 1.193 110.140 108.800 0.246 0.000 2.258 157 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 157 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 157 G C 0.205 175.311 174.900 0.343 0.000 1.021 157 G CA 0.207 45.434 45.100 0.211 0.000 0.798 157 G HN 0.182 nan 8.290 nan 0.000 0.507 158 V N 1.357 121.444 119.914 0.288 0.000 2.673 158 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 158 V C 1.008 177.194 176.094 0.153 0.000 1.046 158 V CA 0.282 62.686 62.300 0.174 0.000 1.126 158 V CB 0.725 32.600 31.823 0.087 0.000 0.934 158 V HN 0.630 nan 8.190 nan 0.000 0.487 159 N N 3.915 122.694 118.700 0.131 0.000 2.767 159 N HA 0.083 4.823 4.740 -0.000 0.000 0.238 159 N C 1.128 176.665 175.510 0.045 0.000 1.083 159 N CA 0.580 53.693 53.050 0.106 0.000 0.964 159 N CB 1.026 39.596 38.487 0.138 0.000 1.252 159 N HN 0.957 nan 8.380 nan 0.000 0.512 160 T N 1.557 116.128 114.554 0.029 0.000 11.629 160 T HA -0.444 3.906 4.350 -0.000 0.000 0.417 160 T C 1.169 175.842 174.700 -0.044 0.000 1.442 160 T CA 2.557 64.654 62.100 -0.004 0.000 2.397 160 T CB -1.546 67.322 68.868 0.001 0.000 2.877 160 T HN 0.644 nan 8.240 nan 0.000 0.943 161 E N 2.118 122.293 120.200 -0.041 0.000 2.516 161 E HA 0.149 4.499 4.350 -0.000 0.000 0.199 161 E C 1.528 178.042 176.600 -0.142 0.000 1.069 161 E CA 0.922 57.267 56.400 -0.090 0.000 0.876 161 E CB -0.230 29.442 29.700 -0.046 0.000 0.843 161 E HN 0.704 nan 8.360 nan 0.000 0.530 162 N N 0.099 118.742 118.700 -0.095 0.000 2.187 162 N HA 0.041 4.781 4.740 -0.000 0.000 0.212 162 N C 0.731 176.122 175.510 -0.198 0.000 1.152 162 N CA 0.015 52.983 53.050 -0.137 0.000 0.872 162 N CB 0.520 39.026 38.487 0.032 0.000 1.025 162 N HN 0.090 nan 8.380 nan 0.000 0.514 163 E N 1.048 121.159 120.200 -0.148 0.000 2.051 163 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 163 E C 0.643 177.156 176.600 -0.146 0.000 0.979 163 E CA 0.930 57.262 56.400 -0.113 0.000 0.803 163 E CB 0.195 29.854 29.700 -0.068 0.000 0.761 163 E HN 0.322 nan 8.360 nan 0.000 0.451 164 D N -0.338 119.945 120.400 -0.195 0.000 2.144 164 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 164 D C 1.888 178.080 176.300 -0.181 0.000 0.978 164 D CA 0.840 54.731 54.000 -0.183 0.000 0.833 164 D CB -0.371 40.298 40.800 -0.217 0.000 0.961 164 D HN 0.420 nan 8.370 nan 0.000 0.470 165 H N 0.053 118.917 119.070 -0.344 0.000 2.293 165 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 165 H C 2.143 177.174 175.328 -0.495 0.000 1.082 165 H CA 0.491 56.208 56.048 -0.552 0.000 1.308 165 H CB 0.095 29.157 29.762 -1.168 0.000 1.375 165 H HN -0.015 nan 8.280 nan 0.000 0.495 166 L N 0.914 121.931 121.223 -0.343 0.000 2.017 166 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 166 L C 2.458 179.300 176.870 -0.046 0.000 1.073 166 L CA 1.822 56.601 54.840 -0.102 0.000 0.745 166 L CB -0.862 41.161 42.059 -0.059 0.000 0.894 166 L HN 0.241 nan 8.230 nan 0.000 0.432 167 A N -0.892 121.888 122.820 -0.067 0.000 1.978 167 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 167 A C 2.377 179.950 177.584 -0.020 0.000 1.170 167 A CA 1.748 53.760 52.037 -0.040 0.000 0.636 167 A CB -0.591 18.381 19.000 -0.046 0.000 0.810 167 A HN 0.379 nan 8.150 nan 0.000 0.448 168 K N -0.036 120.352 120.400 -0.019 0.000 2.025 168 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 168 K C 1.871 178.489 176.600 0.030 0.000 1.049 168 K CA 1.554 57.847 56.287 0.010 0.000 0.933 168 K CB -0.319 32.199 32.500 0.030 0.000 0.714 168 K HN 0.482 nan 8.250 nan 0.000 0.438 169 E N 0.992 121.220 120.200 0.047 0.000 2.058 169 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 169 E C 2.114 178.743 176.600 0.049 0.000 0.997 169 E CA 0.819 57.261 56.400 0.071 0.000 0.801 169 E CB -0.321 29.455 29.700 0.127 0.000 0.746 169 E HN 0.325 nan 8.360 nan 0.000 0.450 170 L N 1.038 122.280 121.223 0.031 0.000 2.549 170 L HA -0.131 4.209 4.340 -0.000 0.000 0.230 170 L C 2.039 178.926 176.870 0.027 0.000 1.162 170 L CA 0.606 55.459 54.840 0.021 0.000 0.834 170 L CB -0.357 41.700 42.059 -0.004 0.000 0.947 170 L HN 0.105 nan 8.230 nan 0.000 0.452 171 E N -0.066 120.152 120.200 0.030 0.000 2.338 171 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 171 E C 0.714 177.343 176.600 0.049 0.000 1.007 171 E CA 0.633 57.052 56.400 0.033 0.000 0.849 171 E CB 0.151 29.867 29.700 0.028 0.000 0.774 171 E HN 0.489 nan 8.360 nan 0.000 0.506 172 D N 0.279 120.713 120.400 0.056 0.000 2.342 172 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 172 D C 1.583 177.940 176.300 0.094 0.000 1.101 172 D CA -0.057 53.987 54.000 0.073 0.000 0.837 172 D CB 0.430 41.271 40.800 0.068 0.000 0.938 172 D HN 0.095 nan 8.370 nan 0.000 0.508 173 L N 1.452 122.729 121.223 0.091 0.000 2.051 173 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 173 L C 1.057 178.063 176.870 0.227 0.000 1.076 173 L CA 1.733 56.645 54.840 0.120 0.000 0.758 173 L CB -0.305 41.802 42.059 0.081 0.000 0.890 173 L HN -0.042 nan 8.230 nan 0.000 0.433 174 N N -0.258 118.565 118.700 0.206 0.000 2.276 174 N HA 0.081 4.821 4.740 -0.000 0.000 0.212 174 N C -0.405 175.191 175.510 0.143 0.000 1.127 174 N CA 0.234 53.398 53.050 0.189 0.000 0.834 174 N CB 0.177 38.749 38.487 0.141 0.000 1.014 174 N HN 0.486 nan 8.380 nan 0.000 0.491 175 K N -0.783 119.715 120.400 0.163 0.000 2.259 175 K HA 0.180 4.500 4.320 -0.000 0.000 0.249 175 K C 0.237 176.989 176.600 0.253 0.000 0.942 175 K CA -0.816 55.581 56.287 0.183 0.000 0.816 175 K CB 1.999 34.581 32.500 0.136 0.000 1.155 175 K HN 0.019 nan 8.250 nan 0.000 0.428 176 W N 2.026 123.346 121.300 0.033 0.000 2.392 176 W HA -0.098 4.562 4.660 -0.000 0.000 0.279 176 W C 1.051 177.592 176.519 0.037 0.000 1.225 176 W CA 1.548 58.908 57.345 0.026 0.000 1.233 176 W CB 0.329 29.788 29.460 -0.002 0.000 1.122 176 W HN 0.902 nan 8.180 nan 0.000 0.561 177 G N 0.883 109.794 108.800 0.186 0.000 2.848 177 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.208 177 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.208 177 G C 0.426 175.356 174.900 0.051 0.000 1.152 177 G CA -0.451 44.704 45.100 0.091 0.000 0.789 177 G HN 0.122 nan 8.290 nan 0.000 0.531 178 L N 0.581 121.831 121.223 0.044 0.000 2.514 178 L HA 0.151 4.491 4.340 -0.000 0.000 0.280 178 L C -0.118 176.768 176.870 0.027 0.000 1.223 178 L CA -0.286 54.577 54.840 0.038 0.000 0.864 178 L CB 0.632 42.714 42.059 0.039 0.000 1.118 178 L HN -0.004 nan 8.230 nan 0.000 0.494 179 N N 4.455 123.180 118.700 0.041 0.000 2.609 179 N HA 0.068 4.808 4.740 -0.000 0.000 0.234 179 N C 0.621 176.145 175.510 0.024 0.000 1.001 179 N CA -0.323 52.765 53.050 0.063 0.000 0.926 179 N CB 1.019 39.546 38.487 0.066 0.000 1.130 179 N HN 0.744 nan 8.380 nan 0.000 0.510 180 I N 3.553 124.095 120.570 -0.046 0.000 2.493 180 I HA -0.077 4.093 4.170 -0.000 0.000 0.254 180 I C 1.123 177.093 176.117 -0.244 0.000 1.160 180 I CA 1.101 62.309 61.300 -0.153 0.000 1.445 180 I CB -0.199 37.688 38.000 -0.188 0.000 1.086 180 I HN 0.409 nan 8.210 nan 0.000 0.433 181 F N 0.663 120.518 119.950 -0.159 0.000 2.134 181 F HA -0.213 4.314 4.527 0.000 0.000 0.299 181 F C 2.343 178.004 175.800 -0.231 0.000 1.097 181 F CA 1.442 59.306 58.000 -0.228 0.000 1.264 181 F CB -0.997 37.826 39.000 -0.295 0.000 1.001 181 F HN 0.152 nan 8.300 nan 0.000 0.479 182 N N 0.256 118.938 118.700 -0.029 0.000 2.188 182 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 182 N C 2.112 177.495 175.510 -0.211 0.000 1.018 182 N CA 1.165 54.091 53.050 -0.206 0.000 0.858 182 N CB -0.751 37.698 38.487 -0.064 0.000 0.989 182 N HN 0.115 nan 8.380 nan 0.000 0.426 183 V N 1.661 121.545 119.914 -0.050 0.000 2.343 183 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 183 V C 2.440 178.502 176.094 -0.054 0.000 1.051 183 V CA 1.782 64.084 62.300 0.003 0.000 1.036 183 V CB -0.957 30.857 31.823 -0.015 0.000 0.654 183 V HN 0.287 nan 8.190 nan 0.000 0.451 184 A N 0.578 123.334 122.820 -0.107 0.000 1.902 184 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 184 A C 2.427 179.938 177.584 -0.121 0.000 1.181 184 A CA 1.870 53.848 52.037 -0.099 0.000 0.623 184 A CB -1.225 17.705 19.000 -0.116 0.000 0.818 184 A HN 0.530 nan 8.150 nan 0.000 0.443 185 G N -1.966 106.699 108.800 -0.223 0.000 2.432 185 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.219 185 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.219 185 G C 1.218 175.936 174.900 -0.304 0.000 1.135 185 G CA 1.152 46.065 45.100 -0.312 0.000 0.767 185 G HN 0.567 nan 8.290 nan 0.000 0.550 186 Y N 0.703 120.948 120.300 -0.092 0.000 2.462 186 Y HA 0.212 4.762 4.550 -0.000 0.000 0.261 186 Y C 2.098 177.883 175.900 -0.191 0.000 1.146 186 Y CA -0.061 57.967 58.100 -0.120 0.000 1.283 186 Y CB 0.326 38.751 38.460 -0.059 0.000 1.090 186 Y HN 0.231 nan 8.280 nan 0.000 0.526 187 S N -1.462 114.214 115.700 -0.040 0.000 2.624 187 S HA 0.159 4.629 4.470 -0.000 0.000 0.246 187 S C -0.430 174.197 174.600 0.045 0.000 1.072 187 S CA -0.404 57.780 58.200 -0.025 0.000 1.045 187 S CB -0.790 62.418 63.200 0.013 0.000 0.851 187 S HN 0.421 nan 8.310 nan 0.000 0.480 188 H N 1.730 120.846 119.070 0.077 0.000 2.692 188 H HA -0.163 4.393 4.556 -0.000 0.000 0.316 188 H C 0.584 175.933 175.328 0.035 0.000 1.176 188 H CA 0.983 57.063 56.048 0.054 0.000 1.142 188 H CB -2.055 27.747 29.762 0.066 0.000 1.475 188 H HN 0.770 nan 8.280 nan 0.000 0.423 189 N N -0.034 118.710 118.700 0.075 0.000 2.727 189 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 189 N C -0.457 175.078 175.510 0.042 0.000 1.048 189 N CA 0.865 53.935 53.050 0.033 0.000 0.714 189 N CB -0.213 38.291 38.487 0.029 0.000 0.959 189 N HN 0.386 nan 8.380 nan 0.000 0.544 190 R N -0.137 120.405 120.500 0.070 0.000 2.989 190 R HA 0.270 4.610 4.340 -0.000 0.000 0.340 190 R C -1.687 174.650 176.300 0.062 0.000 1.205 190 R CA -1.254 54.898 56.100 0.086 0.000 1.235 190 R CB 0.587 31.000 30.300 0.188 0.000 1.394 190 R HN 0.355 nan 8.270 nan 0.000 0.598 191 P HA -0.161 nan 4.420 nan 0.000 0.218 191 P C 1.310 178.585 177.300 -0.041 0.000 1.149 191 P CA 0.590 63.663 63.100 -0.044 0.000 0.817 191 P CB 0.488 32.129 31.700 -0.099 0.000 0.785 192 L N 0.287 121.469 121.223 -0.070 0.000 2.027 192 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 192 L C 2.298 179.173 176.870 0.008 0.000 1.074 192 L CA 2.320 57.111 54.840 -0.083 0.000 0.745 192 L CB -1.708 40.240 42.059 -0.184 0.000 0.898 192 L HN -0.099 nan 8.230 nan 0.000 0.433 193 T N -1.390 113.198 114.554 0.056 0.000 2.777 193 T HA -0.227 4.123 4.350 -0.000 0.000 0.266 193 T C 2.046 176.945 174.700 0.333 0.000 1.040 193 T CA 1.462 63.653 62.100 0.153 0.000 1.141 193 T CB -0.859 68.105 68.868 0.161 0.000 0.868 193 T HN 0.611 nan 8.240 nan 0.000 0.444 194 C N 0.894 120.341 119.300 0.245 0.000 2.432 194 C HA -0.012 4.448 4.460 -0.000 0.000 0.277 194 C C 2.532 177.553 174.990 0.052 0.000 1.249 194 C CA 0.317 59.312 59.018 -0.037 0.000 1.725 194 C CB -1.303 26.313 27.740 -0.206 0.000 2.028 194 C HN 0.497 nan 8.230 nan 0.000 0.477 195 I N 0.686 121.286 120.570 0.050 0.000 2.315 195 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 195 I C 2.342 178.533 176.117 0.122 0.000 1.117 195 I CA 1.637 62.966 61.300 0.047 0.000 1.404 195 I CB -0.385 37.621 38.000 0.011 0.000 1.071 195 I HN 0.285 nan 8.210 nan 0.000 0.419 196 M N -1.323 118.397 119.600 0.200 0.000 2.175 196 M HA -0.218 4.262 4.480 -0.000 0.000 0.264 196 M C 2.288 178.874 176.300 0.477 0.000 1.063 196 M CA 1.585 57.085 55.300 0.333 0.000 1.119 196 M CB -1.249 31.517 32.600 0.276 0.000 1.377 196 M HN 0.305 nan 8.290 nan 0.000 0.415 197 Y N 1.214 121.727 120.300 0.356 0.000 2.163 197 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 197 Y C 2.419 178.407 175.900 0.147 0.000 1.136 197 Y CA 1.660 59.962 58.100 0.336 0.000 1.147 197 Y CB -0.701 37.997 38.460 0.397 0.000 0.987 197 Y HN 0.193 nan 8.280 nan 0.000 0.509 198 A N 0.334 123.185 122.820 0.050 0.000 1.908 198 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 198 A C 2.386 179.911 177.584 -0.098 0.000 1.181 198 A CA 2.027 54.003 52.037 -0.102 0.000 0.627 198 A CB -1.161 17.804 19.000 -0.058 0.000 0.818 198 A HN 0.551 nan 8.150 nan 0.000 0.445 199 I N -1.974 118.577 120.570 -0.031 0.000 2.179 199 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 199 I C 2.212 178.318 176.117 -0.019 0.000 1.088 199 I CA 1.304 62.516 61.300 -0.146 0.000 1.357 199 I CB -0.367 37.594 38.000 -0.065 0.000 1.051 199 I HN 0.275 nan 8.210 nan 0.000 0.409 200 F N 1.187 121.038 119.950 -0.164 0.000 2.234 200 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 200 F C 2.645 178.316 175.800 -0.214 0.000 1.087 200 F CA 1.268 59.141 58.000 -0.211 0.000 1.340 200 F CB -0.732 37.983 39.000 -0.475 0.000 1.031 200 F HN 0.110 nan 8.300 nan 0.000 0.500 201 Q N -0.349 119.389 119.800 -0.104 0.000 2.016 201 Q HA -0.237 4.103 4.340 -0.000 0.000 0.200 201 Q C 2.134 178.073 176.000 -0.102 0.000 0.978 201 Q CA 1.685 57.388 55.803 -0.166 0.000 0.833 201 Q CB -0.368 28.191 28.738 -0.298 0.000 0.895 201 Q HN 0.238 nan 8.270 nan 0.000 0.427 202 E N 1.243 121.386 120.200 -0.094 0.000 2.097 202 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 202 E C 1.359 177.951 176.600 -0.014 0.000 1.000 202 E CA 1.502 57.876 56.400 -0.044 0.000 0.804 202 E CB 0.070 29.745 29.700 -0.041 0.000 0.740 202 E HN 0.164 nan 8.360 nan 0.000 0.454 203 R N -0.231 120.245 120.500 -0.040 0.000 2.317 203 R HA 0.066 4.406 4.340 -0.000 0.000 0.208 203 R C 0.088 176.351 176.300 -0.061 0.000 0.914 203 R CA 0.618 56.699 56.100 -0.033 0.000 1.060 203 R CB 0.108 30.373 30.300 -0.059 0.000 1.015 203 R HN 0.129 nan 8.270 nan 0.000 0.498 204 D N 0.318 120.680 120.400 -0.064 0.000 2.811 204 D HA -0.188 4.452 4.640 -0.000 0.000 0.231 204 D C 0.461 176.725 176.300 -0.060 0.000 1.157 204 D CA 0.419 54.385 54.000 -0.056 0.000 0.716 204 D CB -0.889 39.882 40.800 -0.048 0.000 1.077 204 D HN 0.259 nan 8.370 nan 0.000 0.428 205 L N -0.558 120.616 121.223 -0.081 0.000 2.217 205 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 205 L C 2.455 179.411 176.870 0.144 0.000 1.107 205 L CA 0.558 55.384 54.840 -0.022 0.000 0.783 205 L CB -0.243 41.597 42.059 -0.365 0.000 0.919 205 L HN 0.313 nan 8.230 nan 0.000 0.442 206 L N -0.415 120.874 121.223 0.109 0.000 2.056 206 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 206 L C 2.573 179.495 176.870 0.087 0.000 1.078 206 L CA 1.438 56.352 54.840 0.123 0.000 0.749 206 L CB -0.482 41.615 42.059 0.064 0.000 0.901 206 L HN 0.212 nan 8.230 nan 0.000 0.433 207 K N -0.450 119.966 120.400 0.026 0.000 2.025 207 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 207 K C 2.106 178.673 176.600 -0.054 0.000 1.049 207 K CA 1.757 58.041 56.287 -0.006 0.000 0.933 207 K CB -0.395 32.090 32.500 -0.025 0.000 0.714 207 K HN 0.203 nan 8.250 nan 0.000 0.438 208 T N 0.874 115.349 114.554 -0.133 0.000 2.699 208 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 208 T C 1.060 175.470 174.700 -0.484 0.000 1.036 208 T CA 1.427 63.314 62.100 -0.355 0.000 1.147 208 T CB -0.186 68.358 68.868 -0.539 0.000 0.862 208 T HN 0.089 nan 8.240 nan 0.000 0.446 209 F N 0.701 120.676 119.950 0.040 0.000 2.647 209 F HA 0.425 4.952 4.527 -0.000 0.000 0.300 209 F C 0.727 176.568 175.800 0.068 0.000 1.106 209 F CA -0.836 57.204 58.000 0.066 0.000 1.313 209 F CB -0.355 38.709 39.000 0.107 0.000 1.007 209 F HN -0.107 nan 8.300 nan 0.000 0.536 210 R N 0.794 121.379 120.500 0.141 0.000 3.251 210 R HA -0.196 4.144 4.340 -0.000 0.000 0.249 210 R C -0.842 175.536 176.300 0.130 0.000 0.949 210 R CA 0.367 56.532 56.100 0.108 0.000 0.645 210 R CB -2.387 27.965 30.300 0.086 0.000 1.065 210 R HN 0.319 nan 8.270 nan 0.000 0.452 211 I N 1.075 121.737 120.570 0.153 0.000 2.330 211 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 211 I C 1.023 177.214 176.117 0.124 0.000 1.001 211 I CA -0.597 60.791 61.300 0.147 0.000 1.193 211 I CB 1.652 39.771 38.000 0.200 0.000 1.345 211 I HN 0.234 nan 8.210 nan 0.000 0.461 212 S N 3.475 119.234 115.700 0.098 0.000 2.585 212 S HA 0.145 4.615 4.470 -0.000 0.000 0.273 212 S C 1.092 175.772 174.600 0.133 0.000 1.339 212 S CA -0.618 57.635 58.200 0.087 0.000 1.028 212 S CB 1.495 64.719 63.200 0.040 0.000 0.906 212 S HN 0.614 nan 8.310 nan 0.000 0.528 213 S N 1.438 117.224 115.700 0.144 0.000 2.382 213 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 213 S C 1.321 175.985 174.600 0.106 0.000 1.027 213 S CA 1.387 59.709 58.200 0.202 0.000 0.991 213 S CB -0.562 62.773 63.200 0.225 0.000 0.823 213 S HN 0.797 nan 8.310 nan 0.000 0.469 214 D N 1.139 121.564 120.400 0.042 0.000 2.097 214 D HA -0.059 4.581 4.640 -0.000 0.000 0.195 214 D C 2.102 178.398 176.300 -0.006 0.000 0.989 214 D CA 1.311 55.299 54.000 -0.020 0.000 0.827 214 D CB -0.756 40.010 40.800 -0.057 0.000 0.966 214 D HN 0.305 nan 8.370 nan 0.000 0.456 215 T N 0.458 115.027 114.554 0.025 0.000 2.777 215 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 215 T C 1.709 176.451 174.700 0.070 0.000 1.040 215 T CA 0.554 62.679 62.100 0.042 0.000 1.141 215 T CB -0.399 68.491 68.868 0.038 0.000 0.868 215 T HN 0.083 nan 8.240 nan 0.000 0.444 216 F N 1.632 121.562 119.950 -0.033 0.000 2.102 216 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 216 F C 1.967 177.736 175.800 -0.052 0.000 1.105 216 F CA 1.005 58.977 58.000 -0.047 0.000 1.239 216 F CB -0.387 38.596 39.000 -0.029 0.000 0.991 216 F HN 0.072 nan 8.300 nan 0.000 0.474 217 I N -0.734 119.792 120.570 -0.072 0.000 2.394 217 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 217 I C 2.155 178.121 176.117 -0.252 0.000 1.136 217 I CA 1.506 62.650 61.300 -0.260 0.000 1.425 217 I CB -0.846 36.942 38.000 -0.353 0.000 1.079 217 I HN 0.142 nan 8.210 nan 0.000 0.425 218 T N 0.046 114.514 114.554 -0.144 0.000 2.737 218 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 218 T C 1.789 176.420 174.700 -0.114 0.000 1.038 218 T CA 1.537 63.577 62.100 -0.099 0.000 1.144 218 T CB -0.426 68.442 68.868 0.001 0.000 0.866 218 T HN 0.362 nan 8.240 nan 0.000 0.434 219 Y N 1.486 121.661 120.300 -0.209 0.000 2.145 219 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 219 Y C 2.291 178.034 175.900 -0.262 0.000 1.145 219 Y CA 1.288 59.255 58.100 -0.221 0.000 1.148 219 Y CB -0.321 37.981 38.460 -0.263 0.000 0.981 219 Y HN 0.004 nan 8.280 nan 0.000 0.507 220 M N -0.462 118.897 119.600 -0.402 0.000 2.108 220 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 220 M C 2.050 178.155 176.300 -0.324 0.000 1.066 220 M CA 1.540 56.578 55.300 -0.438 0.000 1.107 220 M CB -1.024 31.264 32.600 -0.520 0.000 1.356 220 M HN 0.406 nan 8.290 nan 0.000 0.406 221 M N -0.729 118.707 119.600 -0.273 0.000 2.229 221 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 221 M C 2.059 178.266 176.300 -0.155 0.000 1.063 221 M CA 1.445 56.631 55.300 -0.190 0.000 1.114 221 M CB -1.571 30.910 32.600 -0.199 0.000 1.387 221 M HN 0.264 nan 8.290 nan 0.000 0.420 222 T N 1.305 115.733 114.554 -0.211 0.000 2.737 222 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 222 T C 1.851 176.477 174.700 -0.124 0.000 1.038 222 T CA 1.074 63.086 62.100 -0.146 0.000 1.144 222 T CB -0.336 68.405 68.868 -0.212 0.000 0.866 222 T HN 0.263 nan 8.240 nan 0.000 0.434 223 L N 1.418 122.402 121.223 -0.398 0.000 2.017 223 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 223 L C 2.484 179.363 176.870 0.015 0.000 1.073 223 L CA 2.052 56.696 54.840 -0.326 0.000 0.745 223 L CB -0.569 41.167 42.059 -0.537 0.000 0.894 223 L HN 0.277 nan 8.230 nan 0.000 0.432 224 E N -0.840 119.356 120.200 -0.007 0.000 2.118 224 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 224 E C 1.620 178.308 176.600 0.147 0.000 0.992 224 E CA 1.529 57.986 56.400 0.095 0.000 0.804 224 E CB -0.175 29.511 29.700 -0.024 0.000 0.741 224 E HN 0.584 nan 8.360 nan 0.000 0.458 225 D N -1.192 119.253 120.400 0.076 0.000 2.371 225 D HA -0.089 4.551 4.640 -0.000 0.000 0.221 225 D C 0.725 177.015 176.300 -0.016 0.000 0.986 225 D CA 0.661 54.677 54.000 0.027 0.000 0.899 225 D CB 0.068 40.852 40.800 -0.026 0.000 0.902 225 D HN 0.298 nan 8.370 nan 0.000 0.530 226 H N -1.923 117.153 119.070 0.011 0.000 2.539 226 H HA 0.189 4.745 4.556 -0.000 0.000 0.269 226 H C -0.435 174.910 175.328 0.029 0.000 0.980 226 H CA 0.032 56.072 56.048 -0.013 0.000 1.152 226 H CB 0.013 29.719 29.762 -0.093 0.000 1.407 226 H HN 0.110 nan 8.280 nan 0.000 0.564 227 Y N 0.512 120.896 120.300 0.140 0.000 2.301 227 Y HA 0.141 4.691 4.550 -0.000 0.000 0.325 227 Y C 0.538 176.588 175.900 0.250 0.000 1.203 227 Y CA -0.384 57.809 58.100 0.156 0.000 1.255 227 Y CB 0.638 39.118 38.460 0.034 0.000 1.232 227 Y HN 0.227 nan 8.280 nan 0.000 0.501 228 H N 1.294 120.448 119.070 0.140 0.000 2.761 228 H HA 0.091 4.647 4.556 -0.000 0.000 0.284 228 H C 0.844 176.219 175.328 0.077 0.000 1.105 228 H CA 0.064 56.160 56.048 0.080 0.000 1.352 228 H CB 1.038 30.842 29.762 0.070 0.000 1.423 228 H HN 0.792 nan 8.280 nan 0.000 0.464 229 S N 1.963 117.752 115.700 0.149 0.000 2.469 229 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 229 S C 1.285 175.930 174.600 0.075 0.000 0.998 229 S CA 1.170 59.423 58.200 0.087 0.000 0.957 229 S CB 0.019 63.246 63.200 0.045 0.000 0.764 229 S HN 0.752 nan 8.310 nan 0.000 0.514 230 D N 0.808 121.262 120.400 0.090 0.000 2.339 230 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 230 D C 0.153 176.504 176.300 0.085 0.000 1.050 230 D CA -0.169 53.874 54.000 0.071 0.000 0.856 230 D CB -0.226 40.607 40.800 0.054 0.000 0.922 230 D HN 0.318 nan 8.370 nan 0.000 0.518 231 V N 1.463 121.444 119.914 0.112 0.000 2.432 231 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 231 V C 1.622 177.743 176.094 0.045 0.000 1.043 231 V CA -0.130 62.220 62.300 0.084 0.000 0.925 231 V CB 1.046 32.926 31.823 0.096 0.000 0.985 231 V HN 0.217 nan 8.190 nan 0.000 0.466 232 A N 4.390 127.225 122.820 0.026 0.000 1.908 232 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 232 A C 1.803 179.405 177.584 0.030 0.000 1.181 232 A CA 2.216 54.266 52.037 0.021 0.000 0.627 232 A CB -0.377 18.626 19.000 0.005 0.000 0.818 232 A HN 0.939 nan 8.150 nan 0.000 0.445 233 Y N -1.179 119.005 120.300 -0.193 0.000 2.569 233 Y HA 0.211 4.761 4.550 -0.000 0.000 0.278 233 Y C 0.932 176.593 175.900 -0.398 0.000 1.130 233 Y CA 0.501 58.409 58.100 -0.320 0.000 1.280 233 Y CB 0.077 38.178 38.460 -0.598 0.000 1.379 233 Y HN 0.376 nan 8.280 nan 0.000 0.508 234 H N 2.071 120.968 119.070 -0.287 0.000 3.775 234 H HA 0.157 4.713 4.556 -0.000 0.000 0.200 234 H C -0.647 174.623 175.328 -0.097 0.000 1.655 234 H CA -0.014 55.810 56.048 -0.372 0.000 1.359 234 H CB -1.106 28.203 29.762 -0.755 0.000 1.643 234 H HN 0.401 nan 8.280 nan 0.000 0.706 235 N N -1.644 117.051 118.700 -0.008 0.000 2.813 235 N HA 0.092 4.832 4.740 -0.000 0.000 0.320 235 N C 1.151 176.578 175.510 -0.138 0.000 1.315 235 N CA -0.367 52.739 53.050 0.094 0.000 0.871 235 N CB 0.407 38.916 38.487 0.036 0.000 1.241 235 N HN 0.055 nan 8.380 nan 0.000 0.602 236 S N -1.065 114.482 115.700 -0.257 0.000 2.447 236 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 236 S C 1.532 175.896 174.600 -0.393 0.000 1.006 236 S CA 0.452 58.283 58.200 -0.614 0.000 0.957 236 S CB -0.547 62.433 63.200 -0.367 0.000 0.773 236 S HN 0.485 nan 8.310 nan 0.000 0.507 237 L N 1.685 122.776 121.223 -0.220 0.000 2.093 237 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 237 L C 2.431 179.230 176.870 -0.118 0.000 1.085 237 L CA 2.209 56.955 54.840 -0.158 0.000 0.755 237 L CB -1.021 40.959 42.059 -0.131 0.000 0.904 237 L HN 0.530 nan 8.230 nan 0.000 0.435 238 H N -0.511 118.382 119.070 -0.295 0.000 2.357 238 H HA -0.015 4.541 4.556 -0.000 0.000 0.301 238 H C 2.033 177.148 175.328 -0.356 0.000 1.082 238 H CA 1.668 57.420 56.048 -0.493 0.000 1.342 238 H CB -0.161 29.145 29.762 -0.761 0.000 1.389 238 H HN 0.367 nan 8.280 nan 0.000 0.511 239 A N 1.035 123.540 122.820 -0.526 0.000 1.902 239 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 239 A C 2.648 180.025 177.584 -0.345 0.000 1.181 239 A CA 1.812 53.564 52.037 -0.474 0.000 0.623 239 A CB -1.396 17.147 19.000 -0.762 0.000 0.818 239 A HN 0.636 nan 8.150 nan 0.000 0.443 240 A N 0.073 122.701 122.820 -0.320 0.000 1.883 240 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 240 A C 1.860 179.336 177.584 -0.180 0.000 1.186 240 A CA 2.274 54.192 52.037 -0.198 0.000 0.624 240 A CB -0.761 18.137 19.000 -0.169 0.000 0.822 240 A HN 0.565 nan 8.150 nan 0.000 0.444 241 D N -0.478 119.782 120.400 -0.233 0.000 2.097 241 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 241 D C 1.761 177.889 176.300 -0.286 0.000 0.989 241 D CA 1.683 55.538 54.000 -0.242 0.000 0.827 241 D CB -0.159 40.450 40.800 -0.319 0.000 0.966 241 D HN 0.145 nan 8.370 nan 0.000 0.456 242 V N 0.640 120.330 119.914 -0.374 0.000 2.407 242 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 242 V C 2.557 178.547 176.094 -0.175 0.000 1.055 242 V CA 1.682 63.789 62.300 -0.322 0.000 1.049 242 V CB -0.907 30.643 31.823 -0.455 0.000 0.662 242 V HN 0.352 nan 8.190 nan 0.000 0.455 243 A N -0.819 121.929 122.820 -0.121 0.000 1.873 243 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 243 A C 2.268 179.886 177.584 0.056 0.000 1.186 243 A CA 1.798 53.831 52.037 -0.007 0.000 0.616 243 A CB -0.543 18.472 19.000 0.024 0.000 0.823 243 A HN 0.481 nan 8.150 nan 0.000 0.442 244 Q N 0.159 119.972 119.800 0.020 0.000 2.119 244 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 244 Q C 2.173 178.239 176.000 0.110 0.000 0.972 244 Q CA 1.851 57.705 55.803 0.085 0.000 0.847 244 Q CB -0.200 28.549 28.738 0.018 0.000 0.903 244 Q HN 0.591 nan 8.270 nan 0.000 0.433 245 S N -0.144 115.550 115.700 -0.010 0.000 2.383 245 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 245 S C 1.917 176.643 174.600 0.210 0.000 1.026 245 S CA 1.481 59.694 58.200 0.021 0.000 0.981 245 S CB -0.210 62.882 63.200 -0.179 0.000 0.818 245 S HN 0.445 nan 8.310 nan 0.000 0.472 246 T N 0.635 115.251 114.554 0.104 0.000 2.821 246 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 246 T C 1.706 176.495 174.700 0.148 0.000 1.046 246 T CA 1.565 63.717 62.100 0.086 0.000 1.139 246 T CB -0.378 68.505 68.868 0.025 0.000 0.871 246 T HN 0.586 nan 8.240 nan 0.000 0.454 247 H N 1.193 120.322 119.070 0.098 0.000 2.353 247 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 247 H C 1.962 177.376 175.328 0.143 0.000 1.090 247 H CA 1.458 57.571 56.048 0.108 0.000 1.327 247 H CB -0.629 29.195 29.762 0.103 0.000 1.383 247 H HN 0.135 nan 8.280 nan 0.000 0.508 248 V N 0.707 120.630 119.914 0.015 0.000 2.358 248 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 248 V C 2.769 178.917 176.094 0.090 0.000 1.047 248 V CA 1.728 64.045 62.300 0.027 0.000 1.035 248 V CB -0.638 31.392 31.823 0.347 0.000 0.658 248 V HN 0.403 nan 8.190 nan 0.000 0.452 249 L N -0.722 120.614 121.223 0.188 0.000 2.131 249 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 249 L C 2.349 179.344 176.870 0.208 0.000 1.092 249 L CA 1.328 56.279 54.840 0.186 0.000 0.759 249 L CB -0.456 41.670 42.059 0.112 0.000 0.903 249 L HN 0.317 nan 8.230 nan 0.000 0.435 250 L N -0.505 120.801 121.223 0.138 0.000 2.201 250 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 250 L C 2.131 179.090 176.870 0.149 0.000 1.105 250 L CA 1.140 56.083 54.840 0.170 0.000 0.775 250 L CB -0.246 41.881 42.059 0.113 0.000 0.913 250 L HN 0.342 nan 8.230 nan 0.000 0.440 251 S N -2.826 112.902 115.700 0.047 0.000 2.583 251 S HA 0.044 4.514 4.470 -0.000 0.000 0.239 251 S C 0.721 175.344 174.600 0.038 0.000 0.966 251 S CA -0.436 57.776 58.200 0.020 0.000 0.973 251 S CB -0.337 62.821 63.200 -0.071 0.000 0.794 251 S HN 0.192 nan 8.310 nan 0.000 0.463 252 T N 3.363 117.968 114.554 0.084 0.000 2.916 252 T HA 0.227 4.577 4.350 -0.000 0.000 0.303 252 T C -1.561 173.158 174.700 0.032 0.000 1.025 252 T CA -1.307 60.835 62.100 0.070 0.000 1.142 252 T CB 0.566 69.516 68.868 0.138 0.000 0.947 252 T HN 0.023 nan 8.240 nan 0.000 0.544 253 P HA -0.156 nan 4.420 nan 0.000 0.217 253 P C 1.238 178.517 177.300 -0.035 0.000 1.158 253 P CA 1.536 64.627 63.100 -0.015 0.000 0.887 253 P CB -0.014 31.673 31.700 -0.021 0.000 0.792 254 A N -1.462 121.327 122.820 -0.053 0.000 2.131 254 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 254 A C 1.818 179.341 177.584 -0.102 0.000 1.158 254 A CA 1.276 53.259 52.037 -0.090 0.000 0.665 254 A CB -1.277 17.643 19.000 -0.134 0.000 0.795 254 A HN 0.203 nan 8.150 nan 0.000 0.460 255 L N -0.568 120.617 121.223 -0.063 0.000 2.910 255 L HA 0.166 4.506 4.340 -0.000 0.000 0.252 255 L C -0.042 176.778 176.870 -0.083 0.000 1.195 255 L CA -0.486 54.299 54.840 -0.091 0.000 1.003 255 L CB 0.008 42.088 42.059 0.034 0.000 1.328 255 L HN 0.196 nan 8.230 nan 0.000 0.540 256 D N 1.107 121.475 120.400 -0.052 0.000 2.493 256 D HA 0.179 4.819 4.640 -0.000 0.000 0.240 256 D C 1.263 177.526 176.300 -0.062 0.000 1.142 256 D CA 1.066 55.046 54.000 -0.034 0.000 0.872 256 D CB 0.874 41.658 40.800 -0.027 0.000 1.173 256 D HN 0.289 nan 8.370 nan 0.000 0.467 257 A N 2.244 125.043 122.820 -0.036 0.000 2.829 257 A HA -0.238 4.082 4.320 -0.000 0.000 0.267 257 A C 1.595 179.121 177.584 -0.098 0.000 1.370 257 A CA 1.292 53.303 52.037 -0.042 0.000 0.900 257 A CB -1.940 17.037 19.000 -0.039 0.000 1.044 257 A HN 0.443 nan 8.150 nan 0.000 0.691 258 V N -1.886 117.904 119.914 -0.206 0.000 2.535 258 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 258 V C 1.148 176.995 176.094 -0.411 0.000 1.045 258 V CA 1.692 63.748 62.300 -0.406 0.000 1.058 258 V CB -0.406 30.981 31.823 -0.726 0.000 0.689 258 V HN 0.520 nan 8.190 nan 0.000 0.461 259 F N 0.870 120.841 119.950 0.034 0.000 2.397 259 F HA 0.496 5.023 4.527 -0.000 0.000 0.331 259 F C 1.012 176.846 175.800 0.056 0.000 1.090 259 F CA -1.108 56.922 58.000 0.050 0.000 1.065 259 F CB 0.674 39.710 39.000 0.061 0.000 1.184 259 F HN -0.043 nan 8.300 nan 0.000 0.499 260 T N -2.313 112.410 114.554 0.280 0.000 2.788 260 T HA 0.112 4.462 4.350 -0.000 0.000 0.287 260 T C 0.744 175.570 174.700 0.209 0.000 1.007 260 T CA -0.708 61.507 62.100 0.192 0.000 1.005 260 T CB 0.737 69.709 68.868 0.173 0.000 1.012 260 T HN 0.520 nan 8.240 nan 0.000 0.530 261 D N -0.124 120.393 120.400 0.195 0.000 2.219 261 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 261 D C 1.815 178.377 176.300 0.437 0.000 0.970 261 D CA 0.550 54.709 54.000 0.264 0.000 0.851 261 D CB -0.106 40.774 40.800 0.133 0.000 0.943 261 D HN 0.365 nan 8.370 nan 0.000 0.488 262 L N 1.247 122.708 121.223 0.397 0.000 2.072 262 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 262 L C 1.930 178.838 176.870 0.063 0.000 1.079 262 L CA 1.590 56.544 54.840 0.190 0.000 0.752 262 L CB -0.240 41.915 42.059 0.160 0.000 0.906 262 L HN -0.119 nan 8.230 nan 0.000 0.436 263 E N -0.550 119.721 120.200 0.118 0.000 2.150 263 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 263 E C 2.264 178.855 176.600 -0.015 0.000 0.985 263 E CA 1.317 57.755 56.400 0.063 0.000 0.814 263 E CB -0.106 29.676 29.700 0.138 0.000 0.752 263 E HN 0.535 nan 8.360 nan 0.000 0.466 264 I N 0.720 121.319 120.570 0.047 0.000 2.286 264 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 264 I C 2.395 178.522 176.117 0.017 0.000 1.104 264 I CA 0.436 61.751 61.300 0.025 0.000 1.397 264 I CB -0.053 38.000 38.000 0.089 0.000 1.072 264 I HN 0.140 nan 8.210 nan 0.000 0.417 265 L N 1.262 122.493 121.223 0.013 0.000 2.017 265 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 265 L C 2.550 179.480 176.870 0.099 0.000 1.073 265 L CA 2.171 57.001 54.840 -0.017 0.000 0.745 265 L CB -0.745 41.176 42.059 -0.230 0.000 0.894 265 L HN 0.168 nan 8.230 nan 0.000 0.432 266 A N -0.372 122.468 122.820 0.033 0.000 1.902 266 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 266 A C 2.459 180.135 177.584 0.154 0.000 1.181 266 A CA 1.915 54.010 52.037 0.096 0.000 0.623 266 A CB -1.235 17.784 19.000 0.033 0.000 0.818 266 A HN 0.605 nan 8.150 nan 0.000 0.443 267 A N -0.102 122.754 122.820 0.060 0.000 1.877 267 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 267 A C 2.128 179.766 177.584 0.090 0.000 1.186 267 A CA 1.555 53.606 52.037 0.024 0.000 0.620 267 A CB -0.589 18.359 19.000 -0.086 0.000 0.822 267 A HN 0.500 nan 8.150 nan 0.000 0.443 268 I N -2.000 118.662 120.570 0.153 0.000 2.252 268 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 268 I C 2.344 178.650 176.117 0.315 0.000 1.102 268 I CA 1.298 62.735 61.300 0.228 0.000 1.385 268 I CB -0.340 37.830 38.000 0.283 0.000 1.064 268 I HN 0.423 nan 8.210 nan 0.000 0.414 269 F N 2.098 122.191 119.950 0.238 0.000 2.102 269 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 269 F C 2.515 178.401 175.800 0.143 0.000 1.105 269 F CA 1.382 59.525 58.000 0.237 0.000 1.239 269 F CB -0.508 38.655 39.000 0.272 0.000 0.991 269 F HN 0.003 nan 8.300 nan 0.000 0.474 270 A N 0.631 123.515 122.820 0.107 0.000 1.892 270 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 270 A C 2.455 180.021 177.584 -0.030 0.000 1.188 270 A CA 2.342 54.372 52.037 -0.012 0.000 0.631 270 A CB -1.698 17.346 19.000 0.073 0.000 0.822 270 A HN 0.559 nan 8.150 nan 0.000 0.447 271 A N -0.364 122.451 122.820 -0.009 0.000 1.902 271 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 271 A C 2.508 180.129 177.584 0.062 0.000 1.181 271 A CA 2.209 54.218 52.037 -0.047 0.000 0.623 271 A CB -1.015 17.945 19.000 -0.067 0.000 0.818 271 A HN 1.144 nan 8.150 nan 0.000 0.443 272 A N 0.365 123.192 122.820 0.011 0.000 1.933 272 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 272 A C 2.042 179.622 177.584 -0.006 0.000 1.175 272 A CA 1.562 53.592 52.037 -0.011 0.000 0.628 272 A CB -0.664 18.341 19.000 0.009 0.000 0.814 272 A HN 1.078 nan 8.150 nan 0.000 0.444 273 I N -3.275 117.206 120.570 -0.147 0.000 3.860 273 I HA 0.055 4.225 4.170 -0.000 0.000 0.319 273 I C 1.941 177.996 176.117 -0.104 0.000 1.279 273 I CA 0.738 61.938 61.300 -0.166 0.000 1.220 273 I CB -0.517 37.205 38.000 -0.462 0.000 1.027 273 I HN 0.475 nan 8.210 nan 0.000 0.428 274 H N 0.738 119.742 119.070 -0.111 0.000 2.492 274 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 274 H C 0.132 175.268 175.328 -0.320 0.000 1.095 274 H CA 1.637 57.623 56.048 -0.104 0.000 1.281 274 H CB -0.285 29.450 29.762 -0.044 0.000 1.374 274 H HN 0.412 nan 8.280 nan 0.000 0.545 275 D N 0.935 120.768 120.400 -0.946 0.000 2.563 275 D HA 0.124 4.764 4.640 -0.000 0.000 0.237 275 D C -0.141 175.590 176.300 -0.949 0.000 1.282 275 D CA -0.293 53.004 54.000 -1.173 0.000 0.816 275 D CB 0.779 41.278 40.800 -0.501 0.000 1.066 275 D HN 0.121 nan 8.370 nan 0.000 0.501 276 V N 1.423 120.796 119.914 -0.902 0.000 2.673 276 V HA -0.006 4.114 4.120 -0.000 0.000 0.303 276 V C 0.676 176.535 176.094 -0.392 0.000 1.046 276 V CA 0.750 62.378 62.300 -1.120 0.000 1.126 276 V CB 0.801 32.241 31.823 -0.638 0.000 0.934 276 V HN 0.358 nan 8.190 nan 0.000 0.487 277 D N 3.083 123.264 120.400 -0.365 0.000 2.981 277 D HA -0.216 4.424 4.640 -0.000 0.000 0.223 277 D C 0.090 176.338 176.300 -0.086 0.000 1.151 277 D CA 1.223 55.224 54.000 0.001 0.000 0.827 277 D CB -1.521 39.369 40.800 0.149 0.000 1.101 277 D HN 0.877 nan 8.370 nan 0.000 0.426 278 H N 0.140 119.035 119.070 -0.292 0.000 2.848 278 H HA 0.171 4.727 4.556 -0.000 0.000 0.317 278 H C -1.494 173.516 175.328 -0.531 0.000 1.046 278 H CA -0.539 55.394 56.048 -0.192 0.000 1.470 278 H CB 1.322 31.011 29.762 -0.122 0.000 1.483 278 H HN 0.121 nan 8.280 nan 0.000 0.548 279 P HA 0.058 nan 4.420 nan 0.000 0.241 279 P C 0.631 177.954 177.300 0.038 0.000 1.191 279 P CA 1.201 64.233 63.100 -0.114 0.000 0.771 279 P CB 0.529 32.188 31.700 -0.069 0.000 0.929 280 G N -0.287 108.671 108.800 0.263 0.000 2.141 280 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.242 280 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.242 280 G C 0.029 174.949 174.900 0.033 0.000 0.982 280 G CA 0.074 45.261 45.100 0.144 0.000 0.662 280 G HN 0.579 nan 8.290 nan 0.000 0.527 281 V N -2.204 117.708 119.914 -0.003 0.000 3.078 281 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 281 V C 0.519 176.609 176.094 -0.007 0.000 1.138 281 V CA -0.117 62.091 62.300 -0.154 0.000 1.007 281 V CB 1.529 32.981 31.823 -0.619 0.000 1.045 281 V HN 1.454 nan 8.190 nan 0.000 0.432 282 S N 1.386 117.127 115.700 0.068 0.000 2.614 282 S HA 0.283 4.753 4.470 -0.000 0.000 0.265 282 S C 0.759 175.412 174.600 0.088 0.000 1.303 282 S CA -0.106 58.155 58.200 0.102 0.000 1.000 282 S CB 0.577 63.870 63.200 0.155 0.000 0.935 282 S HN 0.813 nan 8.310 nan 0.000 0.551 283 N N 0.793 119.521 118.700 0.046 0.000 2.149 283 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 283 N C 1.710 177.264 175.510 0.072 0.000 1.019 283 N CA 1.463 54.531 53.050 0.029 0.000 0.857 283 N CB -0.714 37.781 38.487 0.014 0.000 0.997 283 N HN 0.756 nan 8.380 nan 0.000 0.426 284 Q N 0.196 120.053 119.800 0.094 0.000 2.084 284 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 284 Q C 1.814 177.878 176.000 0.107 0.000 0.978 284 Q CA 1.100 56.954 55.803 0.085 0.000 0.844 284 Q CB -0.579 28.208 28.738 0.082 0.000 0.898 284 Q HN 0.373 nan 8.270 nan 0.000 0.426 285 F N -0.091 119.868 119.950 0.015 0.000 2.126 285 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 285 F C 1.535 177.335 175.800 0.000 0.000 1.096 285 F CA 1.364 59.373 58.000 0.015 0.000 1.255 285 F CB -0.176 38.842 39.000 0.030 0.000 0.997 285 F HN 0.101 nan 8.300 nan 0.000 0.479 286 L N -0.209 121.175 121.223 0.268 0.000 2.046 286 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 286 L C 2.465 179.347 176.870 0.020 0.000 1.077 286 L CA 1.397 56.321 54.840 0.140 0.000 0.747 286 L CB -0.725 41.381 42.059 0.080 0.000 0.896 286 L HN 0.192 nan 8.230 nan 0.000 0.432 287 I N -0.060 120.517 120.570 0.012 0.000 2.252 287 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 287 I C 2.090 178.176 176.117 -0.052 0.000 1.102 287 I CA 1.025 62.317 61.300 -0.013 0.000 1.385 287 I CB -0.403 37.599 38.000 0.002 0.000 1.064 287 I HN 0.321 nan 8.210 nan 0.000 0.414 288 N N 0.475 119.122 118.700 -0.088 0.000 2.309 288 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 288 N C 1.682 177.084 175.510 -0.181 0.000 1.018 288 N CA 1.835 54.804 53.050 -0.134 0.000 0.876 288 N CB -0.541 37.846 38.487 -0.166 0.000 0.972 288 N HN 0.457 nan 8.380 nan 0.000 0.434 289 T N -2.308 112.108 114.554 -0.229 0.000 3.144 289 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 289 T C 0.243 174.883 174.700 -0.100 0.000 1.089 289 T CA -0.383 61.593 62.100 -0.208 0.000 0.989 289 T CB -0.066 68.633 68.868 -0.281 0.000 0.992 289 T HN -0.006 nan 8.240 nan 0.000 0.540 290 N N 1.342 119.998 118.700 -0.075 0.000 2.740 290 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 290 N C -0.078 175.412 175.510 -0.033 0.000 1.062 290 N CA 0.877 53.899 53.050 -0.046 0.000 0.704 290 N CB -1.819 36.642 38.487 -0.042 0.000 0.968 290 N HN 0.657 nan 8.380 nan 0.000 0.547 291 S N -0.329 115.356 115.700 -0.024 0.000 2.563 291 S HA -0.011 4.459 4.470 -0.000 0.000 0.284 291 S C 1.526 176.110 174.600 -0.026 0.000 1.331 291 S CA 0.207 58.400 58.200 -0.011 0.000 1.047 291 S CB 1.058 64.263 63.200 0.008 0.000 0.859 291 S HN 0.395 nan 8.310 nan 0.000 0.514 292 E N 3.233 123.413 120.200 -0.032 0.000 2.118 292 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 292 E C 1.775 178.334 176.600 -0.069 0.000 0.992 292 E CA 1.222 57.593 56.400 -0.049 0.000 0.804 292 E CB -0.151 29.521 29.700 -0.046 0.000 0.741 292 E HN 0.822 nan 8.360 nan 0.000 0.458 293 L N 0.319 121.501 121.223 -0.069 0.000 2.042 293 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 293 L C 2.674 179.550 176.870 0.009 0.000 1.076 293 L CA 1.239 56.044 54.840 -0.059 0.000 0.749 293 L CB -0.495 41.503 42.059 -0.102 0.000 0.893 293 L HN 0.255 nan 8.230 nan 0.000 0.432 294 A N -0.314 122.509 122.820 0.004 0.000 1.933 294 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 294 A C 2.255 179.843 177.584 0.005 0.000 1.175 294 A CA 1.528 53.580 52.037 0.026 0.000 0.628 294 A CB -0.642 18.364 19.000 0.009 0.000 0.814 294 A HN 0.446 nan 8.150 nan 0.000 0.444 295 L N -1.572 119.632 121.223 -0.031 0.000 2.109 295 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 295 L C 2.527 179.346 176.870 -0.085 0.000 1.086 295 L CA 1.932 56.745 54.840 -0.046 0.000 0.760 295 L CB -0.186 41.844 42.059 -0.049 0.000 0.910 295 L HN 0.470 nan 8.230 nan 0.000 0.437 296 M N -0.510 118.996 119.600 -0.158 0.000 2.117 296 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 296 M C 1.120 177.182 176.300 -0.396 0.000 1.065 296 M CA 1.956 57.058 55.300 -0.329 0.000 1.114 296 M CB -0.457 31.835 32.600 -0.512 0.000 1.361 296 M HN 0.228 nan 8.290 nan 0.000 0.408 297 Y N 0.900 121.189 120.300 -0.018 0.000 2.532 297 Y HA 0.323 4.873 4.550 -0.000 0.000 0.283 297 Y C 0.323 176.217 175.900 -0.010 0.000 1.181 297 Y CA -0.676 57.417 58.100 -0.012 0.000 1.256 297 Y CB -0.853 37.597 38.460 -0.016 0.000 1.112 297 Y HN 0.343 nan 8.280 nan 0.000 0.521 298 N N 1.319 120.066 118.700 0.077 0.000 2.716 298 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 298 N C -0.490 175.055 175.510 0.058 0.000 1.033 298 N CA 1.391 54.472 53.050 0.051 0.000 0.727 298 N CB -1.026 37.489 38.487 0.047 0.000 0.950 298 N HN 0.496 nan 8.380 nan 0.000 0.541 299 D N -1.877 118.560 120.400 0.061 0.000 3.067 299 D HA -0.189 4.451 4.640 -0.000 0.000 0.216 299 D C -0.228 176.099 176.300 0.045 0.000 1.162 299 D CA 1.398 55.425 54.000 0.046 0.000 0.960 299 D CB -0.498 40.318 40.800 0.027 0.000 1.129 299 D HN 0.527 nan 8.370 nan 0.000 0.408 300 E N -0.097 120.139 120.200 0.060 0.000 2.113 300 E HA 0.371 4.721 4.350 -0.000 0.000 0.273 300 E C 0.266 176.872 176.600 0.009 0.000 0.924 300 E CA -0.409 56.014 56.400 0.038 0.000 0.764 300 E CB 1.438 31.163 29.700 0.041 0.000 1.104 300 E HN 0.016 nan 8.360 nan 0.000 0.406 301 S N 1.173 116.867 115.700 -0.009 0.000 3.559 301 S HA -0.168 4.302 4.470 -0.000 0.000 0.369 301 S C 1.506 176.033 174.600 -0.123 0.000 0.987 301 S CA 0.473 58.645 58.200 -0.047 0.000 1.187 301 S CB -1.406 61.766 63.200 -0.047 0.000 0.914 301 S HN 0.444 nan 8.310 nan 0.000 0.480 302 V N 0.707 120.572 119.914 -0.081 0.000 2.219 302 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 302 V C 2.277 178.229 176.094 -0.237 0.000 1.053 302 V CA 2.589 64.833 62.300 -0.094 0.000 1.009 302 V CB -0.520 31.300 31.823 -0.005 0.000 0.636 302 V HN 0.691 nan 8.190 nan 0.000 0.445 303 L N -0.623 120.446 121.223 -0.256 0.000 2.083 303 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 303 L C 2.641 179.091 176.870 -0.700 0.000 1.083 303 L CA 1.489 56.036 54.840 -0.488 0.000 0.752 303 L CB -0.573 41.197 42.059 -0.481 0.000 0.899 303 L HN 0.362 nan 8.230 nan 0.000 0.433 304 E N -0.039 119.982 120.200 -0.299 0.000 2.077 304 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 304 E C 1.982 178.481 176.600 -0.170 0.000 0.989 304 E CA 0.941 57.295 56.400 -0.076 0.000 0.800 304 E CB -0.226 29.490 29.700 0.027 0.000 0.746 304 E HN 0.340 nan 8.360 nan 0.000 0.452 305 N N -0.102 118.391 118.700 -0.345 0.000 2.166 305 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 305 N C 1.785 177.036 175.510 -0.433 0.000 1.019 305 N CA 1.201 53.948 53.050 -0.506 0.000 0.856 305 N CB -0.214 37.604 38.487 -1.115 0.000 0.993 305 N HN 0.262 nan 8.380 nan 0.000 0.426 306 H N 0.728 119.469 119.070 -0.548 0.000 2.357 306 H HA -0.033 4.522 4.556 -0.000 0.000 0.301 306 H C 1.802 177.047 175.328 -0.139 0.000 1.082 306 H CA 1.679 57.579 56.048 -0.246 0.000 1.342 306 H CB -0.128 29.492 29.762 -0.236 0.000 1.389 306 H HN 0.281 nan 8.280 nan 0.000 0.511 307 H N -0.051 118.929 119.070 -0.151 0.000 2.352 307 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 307 H C 2.590 177.831 175.328 -0.145 0.000 1.097 307 H CA 1.511 57.436 56.048 -0.205 0.000 1.311 307 H CB -0.500 29.184 29.762 -0.129 0.000 1.377 307 H HN 0.355 nan 8.280 nan 0.000 0.504 308 L N 0.047 121.315 121.223 0.075 0.000 2.027 308 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 308 L C 2.887 179.903 176.870 0.244 0.000 1.074 308 L CA 0.968 55.914 54.840 0.177 0.000 0.745 308 L CB -0.496 41.690 42.059 0.211 0.000 0.898 308 L HN 0.215 nan 8.230 nan 0.000 0.433 309 A N -0.426 122.475 122.820 0.135 0.000 1.908 309 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 309 A C 2.311 179.958 177.584 0.104 0.000 1.181 309 A CA 2.025 54.162 52.037 0.166 0.000 0.627 309 A CB -0.886 18.231 19.000 0.195 0.000 0.818 309 A HN 0.209 nan 8.150 nan 0.000 0.445 310 V N -0.145 119.725 119.914 -0.072 0.000 2.307 310 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 310 V C 2.860 178.914 176.094 -0.066 0.000 1.045 310 V CA 1.924 64.141 62.300 -0.138 0.000 1.024 310 V CB -1.558 30.074 31.823 -0.319 0.000 0.651 310 V HN 0.614 nan 8.190 nan 0.000 0.449 311 G N -0.702 108.066 108.800 -0.054 0.000 2.469 311 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 311 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 311 G C 1.477 176.441 174.900 0.108 0.000 1.150 311 G CA 1.062 46.136 45.100 -0.043 0.000 0.763 311 G HN 0.463 nan 8.290 nan 0.000 0.561 312 F N 0.676 120.762 119.950 0.227 0.000 2.234 312 F HA 0.178 4.705 4.527 -0.000 0.000 0.296 312 F C 2.486 178.386 175.800 0.167 0.000 1.089 312 F CA 1.237 59.385 58.000 0.247 0.000 1.343 312 F CB -0.056 39.058 39.000 0.189 0.000 1.040 312 F HN 0.028 nan 8.300 nan 0.000 0.498 313 K N 1.097 121.661 120.400 0.274 0.000 2.097 313 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 313 K C 1.762 178.431 176.600 0.115 0.000 1.049 313 K CA 1.414 57.796 56.287 0.159 0.000 0.933 313 K CB -0.699 31.857 32.500 0.093 0.000 0.717 313 K HN 0.264 nan 8.250 nan 0.000 0.442 314 L N 0.529 121.803 121.223 0.084 0.000 2.353 314 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 314 L C 1.906 178.903 176.870 0.212 0.000 1.133 314 L CA 0.506 55.369 54.840 0.038 0.000 0.798 314 L CB -0.342 41.622 42.059 -0.158 0.000 0.922 314 L HN 0.179 nan 8.230 nan 0.000 0.445 315 L N -0.785 120.604 121.223 0.276 0.000 2.275 315 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 315 L C 2.278 179.219 176.870 0.119 0.000 1.119 315 L CA 0.975 55.919 54.840 0.174 0.000 0.790 315 L CB -0.304 41.821 42.059 0.110 0.000 0.919 315 L HN 0.367 nan 8.230 nan 0.000 0.443 316 Q N -0.425 119.443 119.800 0.113 0.000 2.432 316 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 316 Q C 0.262 176.291 176.000 0.049 0.000 0.945 316 Q CA 0.166 56.014 55.803 0.076 0.000 0.924 316 Q CB 0.273 29.055 28.738 0.073 0.000 1.016 316 Q HN 0.527 nan 8.270 nan 0.000 0.503 317 E N 1.270 121.497 120.200 0.045 0.000 2.391 317 E HA 0.019 4.369 4.350 -0.000 0.000 0.255 317 E C -0.344 176.255 176.600 -0.001 0.000 1.187 317 E CA -0.334 56.073 56.400 0.012 0.000 0.941 317 E CB 0.478 30.178 29.700 -0.000 0.000 1.010 317 E HN -0.002 nan 8.360 nan 0.000 0.458 318 E N 0.516 120.680 120.200 -0.060 0.000 2.585 318 E HA -0.144 4.206 4.350 -0.000 0.000 0.252 318 E C -0.787 175.760 176.600 -0.088 0.000 0.981 318 E CA 0.886 57.187 56.400 -0.164 0.000 0.943 318 E CB -0.399 29.124 29.700 -0.295 0.000 0.923 318 E HN 0.562 nan 8.360 nan 0.000 0.486 319 H N 1.522 120.598 119.070 0.009 0.000 2.820 319 H HA -0.226 4.329 4.556 -0.000 0.000 0.295 319 H C 0.095 175.430 175.328 0.013 0.000 1.187 319 H CA 0.255 56.307 56.048 0.006 0.000 1.144 319 H CB -1.783 27.977 29.762 -0.004 0.000 1.354 319 H HN 0.481 nan 8.280 nan 0.000 0.395 320 C N -0.225 119.155 119.300 0.132 0.000 3.183 320 C HA 0.047 4.507 4.460 -0.000 0.000 0.285 320 C C 1.177 176.184 174.990 0.029 0.000 1.313 320 C CA -0.253 58.848 59.018 0.138 0.000 1.711 320 C CB -0.000 27.858 27.740 0.196 0.000 2.135 320 C HN 0.501 nan 8.230 nan 0.000 0.651 321 D N 2.135 122.531 120.400 -0.007 0.000 2.508 321 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 321 D C 1.324 177.508 176.300 -0.193 0.000 1.171 321 D CA -0.146 53.796 54.000 -0.097 0.000 1.006 321 D CB -0.145 40.655 40.800 0.001 0.000 1.073 321 D HN 0.601 nan 8.370 nan 0.000 0.513 322 I N -1.389 118.898 120.570 -0.472 0.000 3.083 322 I HA -0.032 4.138 4.170 -0.000 0.000 0.273 322 I C 0.338 176.180 176.117 -0.459 0.000 1.297 322 I CA 0.622 61.630 61.300 -0.487 0.000 1.452 322 I CB -0.304 37.284 38.000 -0.687 0.000 1.078 322 I HN -0.001 nan 8.210 nan 0.000 0.484 323 F N 0.437 120.305 119.950 -0.137 0.000 2.654 323 F HA 0.367 4.894 4.527 -0.000 0.000 0.303 323 F C 1.903 177.682 175.800 -0.035 0.000 1.099 323 F CA -0.446 57.485 58.000 -0.115 0.000 1.270 323 F CB -0.286 38.611 39.000 -0.172 0.000 1.024 323 F HN 0.027 nan 8.300 nan 0.000 0.548 324 M N 0.507 120.171 119.600 0.106 0.000 2.106 324 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 324 M C 1.164 177.524 176.300 0.099 0.000 1.068 324 M CA 1.877 57.231 55.300 0.090 0.000 1.100 324 M CB -0.081 32.554 32.600 0.058 0.000 1.351 324 M HN -0.004 nan 8.290 nan 0.000 0.404 325 N N 0.724 119.494 118.700 0.116 0.000 2.383 325 N HA 0.191 4.931 4.740 -0.000 0.000 0.192 325 N C -0.158 175.441 175.510 0.148 0.000 1.141 325 N CA 0.249 53.370 53.050 0.118 0.000 0.851 325 N CB -0.012 38.544 38.487 0.115 0.000 0.976 325 N HN 0.384 nan 8.380 nan 0.000 0.465 326 L N 0.836 122.156 121.223 0.162 0.000 2.439 326 L HA 0.197 4.537 4.340 -0.000 0.000 0.261 326 L C 1.347 178.275 176.870 0.097 0.000 1.153 326 L CA -0.485 54.451 54.840 0.160 0.000 0.808 326 L CB 0.429 42.549 42.059 0.103 0.000 1.126 326 L HN 0.055 nan 8.230 nan 0.000 0.460 327 T N -2.156 112.448 114.554 0.082 0.000 2.766 327 T HA 0.054 4.404 4.350 -0.000 0.000 0.295 327 T C 0.952 175.667 174.700 0.026 0.000 1.024 327 T CA -0.483 61.647 62.100 0.049 0.000 1.018 327 T CB 1.155 70.048 68.868 0.042 0.000 1.002 327 T HN 0.695 nan 8.240 nan 0.000 0.532 328 K N 0.251 120.660 120.400 0.015 0.000 2.057 328 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 328 K C 2.231 178.820 176.600 -0.017 0.000 1.049 328 K CA 1.452 57.739 56.287 -0.000 0.000 0.931 328 K CB -0.232 32.267 32.500 -0.001 0.000 0.714 328 K HN 0.569 nan 8.250 nan 0.000 0.440 329 K N 1.238 121.631 120.400 -0.013 0.000 2.032 329 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 329 K C 2.008 178.587 176.600 -0.035 0.000 1.048 329 K CA 1.771 58.043 56.287 -0.025 0.000 0.927 329 K CB -0.123 32.368 32.500 -0.014 0.000 0.712 329 K HN 0.266 nan 8.250 nan 0.000 0.441 330 Q N -0.258 119.532 119.800 -0.016 0.000 2.084 330 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 330 Q C 2.271 178.211 176.000 -0.100 0.000 0.978 330 Q CA 1.513 57.300 55.803 -0.028 0.000 0.844 330 Q CB -0.128 28.629 28.738 0.031 0.000 0.898 330 Q HN 0.274 nan 8.270 nan 0.000 0.426 331 R N 0.568 121.010 120.500 -0.096 0.000 2.081 331 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 331 R C 2.297 178.512 176.300 -0.142 0.000 1.131 331 R CA 1.421 57.430 56.100 -0.151 0.000 0.960 331 R CB -0.156 30.098 30.300 -0.076 0.000 0.856 331 R HN 0.395 nan 8.270 nan 0.000 0.436 332 Q N -0.464 119.276 119.800 -0.100 0.000 2.084 332 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 332 Q C 2.038 177.975 176.000 -0.104 0.000 0.978 332 Q CA 1.956 57.700 55.803 -0.098 0.000 0.844 332 Q CB -0.145 28.546 28.738 -0.078 0.000 0.898 332 Q HN 0.312 nan 8.270 nan 0.000 0.426 333 T N 1.770 116.261 114.554 -0.104 0.000 2.737 333 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 333 T C 1.847 176.503 174.700 -0.074 0.000 1.038 333 T CA 0.953 62.992 62.100 -0.103 0.000 1.144 333 T CB -0.274 68.539 68.868 -0.092 0.000 0.866 333 T HN 0.227 nan 8.240 nan 0.000 0.434 334 L N 0.857 122.006 121.223 -0.123 0.000 2.017 334 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 334 L C 2.752 179.590 176.870 -0.052 0.000 1.073 334 L CA 1.568 56.317 54.840 -0.151 0.000 0.745 334 L CB -0.254 41.564 42.059 -0.401 0.000 0.894 334 L HN 0.098 nan 8.230 nan 0.000 0.432 335 R N 0.141 120.599 120.500 -0.070 0.000 2.091 335 R HA -0.266 4.074 4.340 -0.000 0.000 0.238 335 R C 2.443 178.757 176.300 0.023 0.000 1.136 335 R CA 2.126 58.225 56.100 -0.002 0.000 0.959 335 R CB -0.269 29.899 30.300 -0.220 0.000 0.856 335 R HN 0.367 nan 8.270 nan 0.000 0.437 336 K N 0.161 120.555 120.400 -0.009 0.000 2.026 336 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 336 K C 2.118 178.785 176.600 0.112 0.000 1.048 336 K CA 1.943 58.248 56.287 0.030 0.000 0.929 336 K CB -0.053 32.447 32.500 -0.000 0.000 0.713 336 K HN 0.219 nan 8.250 nan 0.000 0.439 337 M N 0.251 119.932 119.600 0.136 0.000 2.132 337 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 337 M C 2.173 178.563 176.300 0.149 0.000 1.065 337 M CA 1.162 56.562 55.300 0.166 0.000 1.122 337 M CB -0.124 32.572 32.600 0.161 0.000 1.365 337 M HN -0.013 nan 8.290 nan 0.000 0.411 338 V N 0.908 120.941 119.914 0.197 0.000 2.343 338 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 338 V C 2.255 178.497 176.094 0.247 0.000 1.051 338 V CA 1.707 64.165 62.300 0.264 0.000 1.036 338 V CB -0.566 31.529 31.823 0.453 0.000 0.654 338 V HN 0.419 nan 8.190 nan 0.000 0.451 339 I N 0.188 120.909 120.570 0.252 0.000 2.163 339 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 339 I C 2.513 178.702 176.117 0.120 0.000 1.085 339 I CA 1.988 63.399 61.300 0.186 0.000 1.347 339 I CB -0.506 37.559 38.000 0.109 0.000 1.044 339 I HN 0.408 nan 8.210 nan 0.000 0.408 340 D N 1.059 121.522 120.400 0.105 0.000 2.092 340 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 340 D C 2.311 178.645 176.300 0.057 0.000 0.994 340 D CA 1.750 55.794 54.000 0.074 0.000 0.828 340 D CB -0.022 40.826 40.800 0.080 0.000 0.963 340 D HN 0.256 nan 8.370 nan 0.000 0.450 341 M N -0.170 119.469 119.600 0.065 0.000 2.117 341 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 341 M C 2.439 178.773 176.300 0.056 0.000 1.065 341 M CA 0.831 56.157 55.300 0.043 0.000 1.114 341 M CB -0.027 32.595 32.600 0.037 0.000 1.361 341 M HN -0.064 nan 8.290 nan 0.000 0.408 342 V N 0.602 120.571 119.914 0.092 0.000 2.379 342 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 342 V C 2.241 178.399 176.094 0.106 0.000 1.044 342 V CA 1.410 63.781 62.300 0.118 0.000 1.036 342 V CB -0.610 31.298 31.823 0.141 0.000 0.664 342 V HN 0.463 nan 8.190 nan 0.000 0.453 343 L N 0.336 121.605 121.223 0.076 0.000 2.191 343 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 343 L C 2.534 179.422 176.870 0.031 0.000 1.103 343 L CA 1.324 56.193 54.840 0.047 0.000 0.769 343 L CB -0.657 41.420 42.059 0.031 0.000 0.908 343 L HN 0.381 nan 8.230 nan 0.000 0.438 344 A N -0.277 122.553 122.820 0.017 0.000 2.168 344 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 344 A C 2.219 179.767 177.584 -0.059 0.000 1.152 344 A CA 1.462 53.475 52.037 -0.039 0.000 0.716 344 A CB -0.661 18.307 19.000 -0.053 0.000 0.794 344 A HN 0.501 nan 8.150 nan 0.000 0.465 345 T N -2.428 112.156 114.554 0.049 0.000 3.148 345 T HA 0.004 4.354 4.350 -0.000 0.000 0.253 345 T C 0.490 175.286 174.700 0.160 0.000 1.134 345 T CA 0.349 62.534 62.100 0.142 0.000 1.051 345 T CB -0.376 68.638 68.868 0.242 0.000 0.959 345 T HN 0.304 nan 8.240 nan 0.000 0.525 346 D N 1.380 121.837 120.400 0.095 0.000 2.382 346 D HA 0.052 4.692 4.640 -0.000 0.000 0.259 346 D C 1.198 177.559 176.300 0.102 0.000 1.224 346 D CA -0.337 53.722 54.000 0.098 0.000 0.894 346 D CB 0.772 41.605 40.800 0.055 0.000 1.127 346 D HN -0.040 nan 8.370 nan 0.000 0.487 347 M N 2.617 122.311 119.600 0.157 0.000 2.346 347 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 347 M C 2.003 178.401 176.300 0.164 0.000 1.064 347 M CA 0.850 56.267 55.300 0.195 0.000 1.083 347 M CB -1.220 31.503 32.600 0.206 0.000 1.399 347 M HN 0.514 nan 8.290 nan 0.000 0.435 348 S N -0.511 115.257 115.700 0.113 0.000 2.507 348 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 348 S C 1.485 176.130 174.600 0.075 0.000 0.988 348 S CA 0.656 58.911 58.200 0.091 0.000 0.944 348 S CB -0.105 63.134 63.200 0.065 0.000 0.762 348 S HN 0.322 nan 8.310 nan 0.000 0.526 349 K N 0.340 120.773 120.400 0.055 0.000 2.358 349 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 349 K C 1.332 177.921 176.600 -0.019 0.000 1.025 349 K CA 0.403 56.693 56.287 0.005 0.000 1.104 349 K CB -0.549 31.932 32.500 -0.033 0.000 0.855 349 K HN 0.612 nan 8.250 nan 0.000 0.531 350 H N 2.188 121.230 119.070 -0.047 0.000 2.265 350 H HA -0.114 4.442 4.556 -0.000 0.000 0.293 350 H C 1.819 177.167 175.328 0.032 0.000 1.089 350 H CA 2.271 58.313 56.048 -0.010 0.000 1.244 350 H CB 0.128 29.989 29.762 0.165 0.000 1.355 350 H HN -0.103 nan 8.280 nan 0.000 0.485 351 M N 0.025 119.575 119.600 -0.085 0.000 2.144 351 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 351 M C 2.463 178.687 176.300 -0.126 0.000 1.067 351 M CA 1.580 56.804 55.300 -0.126 0.000 1.095 351 M CB -1.005 31.612 32.600 0.028 0.000 1.365 351 M HN 0.293 nan 8.290 nan 0.000 0.406 352 S N 0.620 116.270 115.700 -0.083 0.000 2.387 352 S HA 0.027 4.497 4.470 -0.000 0.000 0.226 352 S C 2.075 176.621 174.600 -0.089 0.000 1.026 352 S CA 0.759 58.920 58.200 -0.065 0.000 0.972 352 S CB -0.202 62.975 63.200 -0.039 0.000 0.814 352 S HN 0.416 nan 8.310 nan 0.000 0.477 353 L N 0.692 121.835 121.223 -0.133 0.000 2.017 353 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 353 L C 2.422 179.228 176.870 -0.106 0.000 1.073 353 L CA 0.903 55.670 54.840 -0.122 0.000 0.745 353 L CB -0.572 41.385 42.059 -0.169 0.000 0.894 353 L HN 0.292 nan 8.230 nan 0.000 0.432 354 L N 0.358 121.469 121.223 -0.185 0.000 2.012 354 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 354 L C 2.677 179.500 176.870 -0.078 0.000 1.073 354 L CA 2.107 56.860 54.840 -0.146 0.000 0.748 354 L CB -0.814 41.094 42.059 -0.253 0.000 0.891 354 L HN 0.174 nan 8.230 nan 0.000 0.431 355 A N -0.792 121.982 122.820 -0.077 0.000 1.892 355 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 355 A C 2.014 179.578 177.584 -0.033 0.000 1.188 355 A CA 2.196 54.208 52.037 -0.042 0.000 0.631 355 A CB -1.044 17.936 19.000 -0.034 0.000 0.822 355 A HN 0.544 nan 8.150 nan 0.000 0.447 356 D N -0.829 119.549 120.400 -0.037 0.000 2.117 356 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 356 D C 1.780 178.067 176.300 -0.022 0.000 0.987 356 D CA 1.099 55.083 54.000 -0.027 0.000 0.829 356 D CB -0.301 40.481 40.800 -0.029 0.000 0.961 356 D HN 0.324 nan 8.370 nan 0.000 0.460 357 L N 0.934 122.146 121.223 -0.018 0.000 2.083 357 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 357 L C 1.723 178.582 176.870 -0.019 0.000 1.083 357 L CA 1.739 56.577 54.840 -0.004 0.000 0.752 357 L CB -0.213 41.859 42.059 0.022 0.000 0.899 357 L HN -0.108 nan 8.230 nan 0.000 0.433 358 K N -1.305 119.082 120.400 -0.021 0.000 2.025 358 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 358 K C 1.846 178.431 176.600 -0.025 0.000 1.049 358 K CA 1.857 58.131 56.287 -0.022 0.000 0.933 358 K CB -0.458 32.033 32.500 -0.016 0.000 0.714 358 K HN 0.365 nan 8.250 nan 0.000 0.438 359 T N 1.538 116.078 114.554 -0.022 0.000 2.759 359 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 359 T C 1.741 176.425 174.700 -0.027 0.000 1.042 359 T CA 1.448 63.535 62.100 -0.022 0.000 1.140 359 T CB -0.160 68.697 68.868 -0.018 0.000 0.864 359 T HN 0.142 nan 8.240 nan 0.000 0.455 360 M N 1.491 121.073 119.600 -0.031 0.000 2.086 360 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 360 M C 2.141 178.409 176.300 -0.053 0.000 1.067 360 M CA 1.433 56.710 55.300 -0.039 0.000 1.116 360 M CB -0.780 31.798 32.600 -0.037 0.000 1.348 360 M HN 0.074 nan 8.290 nan 0.000 0.407 361 V N 0.644 120.522 119.914 -0.060 0.000 2.332 361 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 361 V C 2.152 178.212 176.094 -0.058 0.000 1.055 361 V CA 2.273 64.529 62.300 -0.073 0.000 1.038 361 V CB -1.160 30.620 31.823 -0.072 0.000 0.651 361 V HN 0.547 nan 8.190 nan 0.000 0.450 362 E N 0.614 120.789 120.200 -0.043 0.000 2.118 362 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 362 E C 1.916 178.495 176.600 -0.035 0.000 0.992 362 E CA 1.812 58.191 56.400 -0.034 0.000 0.804 362 E CB -0.268 29.416 29.700 -0.025 0.000 0.741 362 E HN 0.780 nan 8.360 nan 0.000 0.458 363 T N -0.446 114.086 114.554 -0.037 0.000 3.214 363 T HA 0.120 4.470 4.350 -0.000 0.000 0.264 363 T C 0.281 174.955 174.700 -0.044 0.000 1.012 363 T CA -0.678 61.401 62.100 -0.035 0.000 0.901 363 T CB -0.239 68.612 68.868 -0.029 0.000 1.070 363 T HN 0.051 nan 8.240 nan 0.000 0.561 364 K N 1.376 121.743 120.400 -0.055 0.000 2.319 364 K HA 0.358 4.678 4.320 -0.000 0.000 0.265 364 K C -0.507 176.056 176.600 -0.062 0.000 1.000 364 K CA -0.396 55.851 56.287 -0.067 0.000 0.943 364 K CB 0.612 33.059 32.500 -0.088 0.000 0.950 364 K HN 0.178 nan 8.250 nan 0.000 0.485 365 K N 0.905 121.266 120.400 -0.066 0.000 2.443 365 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 365 K C -0.911 175.647 176.600 -0.070 0.000 0.972 365 K CA -1.157 55.094 56.287 -0.060 0.000 0.833 365 K CB 2.299 34.769 32.500 -0.051 0.000 1.317 365 K HN 0.592 nan 8.250 nan 0.000 0.441 366 V N -2.637 117.240 119.914 -0.062 0.000 3.141 366 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 366 V C -0.021 176.039 176.094 -0.056 0.000 1.157 366 V CA -0.838 61.422 62.300 -0.066 0.000 1.041 366 V CB 1.468 33.253 31.823 -0.064 0.000 1.071 366 V HN 0.973 nan 8.190 nan 0.000 0.441 367 T N -1.002 113.518 114.554 -0.058 0.000 2.810 367 T HA 0.331 4.681 4.350 -0.000 0.000 0.277 367 T C 1.335 176.010 174.700 -0.041 0.000 0.973 367 T CA 0.271 62.342 62.100 -0.048 0.000 0.949 367 T CB 0.947 69.784 68.868 -0.051 0.000 1.075 367 T HN 1.734 nan 8.240 nan 0.000 0.537 368 S N -0.255 115.424 115.700 -0.035 0.000 2.500 368 S HA -0.083 4.387 4.470 -0.000 0.000 0.239 368 S C 1.734 176.315 174.600 -0.031 0.000 0.989 368 S CA 0.726 58.908 58.200 -0.030 0.000 0.951 368 S CB -0.942 62.243 63.200 -0.025 0.000 0.759 368 S HN 0.952 nan 8.310 nan 0.000 0.523 369 S N -0.575 115.104 115.700 -0.035 0.000 2.540 369 S HA 0.550 5.020 4.470 -0.000 0.000 0.218 369 S C 1.472 176.049 174.600 -0.040 0.000 0.977 369 S CA 0.272 58.451 58.200 -0.034 0.000 0.918 369 S CB -0.120 63.060 63.200 -0.033 0.000 0.806 369 S HN 1.313 nan 8.310 nan 0.000 0.496 370 G N 0.710 109.484 108.800 -0.044 0.000 2.176 370 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 370 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 370 G C 0.084 174.945 174.900 -0.064 0.000 0.979 370 G CA 0.020 45.089 45.100 -0.051 0.000 0.641 370 G HN 0.685 nan 8.290 nan 0.000 0.530 371 V N 2.188 122.063 119.914 -0.065 0.000 2.715 371 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 371 V C 1.560 177.597 176.094 -0.096 0.000 1.054 371 V CA -0.352 61.900 62.300 -0.080 0.000 1.077 371 V CB 1.363 33.141 31.823 -0.075 0.000 0.972 371 V HN 0.372 nan 8.190 nan 0.000 0.484 372 L N 4.996 126.147 121.223 -0.120 0.000 2.514 372 L HA 0.149 4.489 4.340 -0.000 0.000 0.280 372 L C -0.080 176.706 176.870 -0.139 0.000 1.223 372 L CA 0.311 55.071 54.840 -0.135 0.000 0.864 372 L CB 0.175 42.134 42.059 -0.167 0.000 1.118 372 L HN 0.457 nan 8.230 nan 0.000 0.494 373 L N 5.340 126.491 121.223 -0.119 0.000 2.316 373 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 373 L C -0.669 176.138 176.870 -0.105 0.000 1.006 373 L CA -0.294 54.481 54.840 -0.109 0.000 0.836 373 L CB 1.185 43.198 42.059 -0.077 0.000 1.221 373 L HN 0.491 nan 8.230 nan 0.000 0.418 374 L N 3.937 125.084 121.223 -0.126 0.000 2.335 374 L HA 0.269 4.609 4.340 -0.000 0.000 0.268 374 L C 0.681 177.516 176.870 -0.059 0.000 1.037 374 L CA -0.401 54.381 54.840 -0.096 0.000 0.895 374 L CB 1.139 43.123 42.059 -0.125 0.000 1.266 374 L HN 0.582 nan 8.230 nan 0.000 0.439 375 D N 1.355 121.733 120.400 -0.036 0.000 2.144 375 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 375 D C 0.536 176.847 176.300 0.019 0.000 0.978 375 D CA 1.170 55.163 54.000 -0.012 0.000 0.833 375 D CB 0.305 41.097 40.800 -0.012 0.000 0.961 375 D HN 0.687 nan 8.370 nan 0.000 0.470 376 N N -1.699 117.018 118.700 0.028 0.000 2.432 376 N HA 0.085 4.825 4.740 -0.000 0.000 0.292 376 N C 0.654 176.222 175.510 0.097 0.000 1.193 376 N CA -0.814 52.278 53.050 0.069 0.000 0.878 376 N CB 1.104 39.627 38.487 0.060 0.000 1.252 376 N HN -0.215 nan 8.380 nan 0.000 0.520 377 Y N 1.366 121.688 120.300 0.037 0.000 2.081 377 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 377 Y C 2.020 177.953 175.900 0.054 0.000 1.163 377 Y CA 2.259 60.391 58.100 0.052 0.000 1.135 377 Y CB -0.793 37.691 38.460 0.040 0.000 0.970 377 Y HN 0.690 nan 8.280 nan 0.000 0.498 378 T N 0.527 115.039 114.554 -0.069 0.000 2.685 378 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 378 T C 1.440 176.041 174.700 -0.165 0.000 1.034 378 T CA 1.816 63.829 62.100 -0.146 0.000 1.149 378 T CB -0.396 68.475 68.868 0.005 0.000 0.860 378 T HN 0.471 nan 8.240 nan 0.000 0.449 379 D N 0.393 120.741 120.400 -0.086 0.000 2.149 379 D HA 0.023 4.663 4.640 -0.000 0.000 0.201 379 D C 2.444 178.725 176.300 -0.032 0.000 0.972 379 D CA 0.716 54.685 54.000 -0.051 0.000 0.835 379 D CB -0.151 40.633 40.800 -0.027 0.000 0.966 379 D HN 0.340 nan 8.370 nan 0.000 0.476 380 R N 0.208 120.691 120.500 -0.029 0.000 2.073 380 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 380 R C 2.287 178.603 176.300 0.025 0.000 1.134 380 R CA 0.664 56.838 56.100 0.123 0.000 0.952 380 R CB -0.291 30.121 30.300 0.186 0.000 0.850 380 R HN 0.110 nan 8.270 nan 0.000 0.433 381 I N 1.220 121.629 120.570 -0.269 0.000 2.394 381 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 381 I C 2.337 178.377 176.117 -0.128 0.000 1.136 381 I CA 1.463 62.598 61.300 -0.276 0.000 1.425 381 I CB -0.265 37.400 38.000 -0.557 0.000 1.079 381 I HN 0.160 nan 8.210 nan 0.000 0.425 382 Q N -0.385 119.351 119.800 -0.106 0.000 2.124 382 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 382 Q C 2.117 178.132 176.000 0.026 0.000 0.977 382 Q CA 2.120 57.899 55.803 -0.040 0.000 0.850 382 Q CB 0.026 28.741 28.738 -0.038 0.000 0.901 382 Q HN 0.431 nan 8.270 nan 0.000 0.429 383 V N 0.682 120.642 119.914 0.077 0.000 2.323 383 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 383 V C 2.269 178.473 176.094 0.183 0.000 1.041 383 V CA 1.328 63.742 62.300 0.189 0.000 1.025 383 V CB -0.442 31.546 31.823 0.276 0.000 0.656 383 V HN 0.390 nan 8.190 nan 0.000 0.451 384 L N -0.189 121.062 121.223 0.046 0.000 2.046 384 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 384 L C 2.742 179.583 176.870 -0.048 0.000 1.077 384 L CA 1.862 56.645 54.840 -0.095 0.000 0.747 384 L CB -0.625 41.302 42.059 -0.219 0.000 0.896 384 L HN 0.286 nan 8.230 nan 0.000 0.432 385 R N 0.344 120.830 120.500 -0.024 0.000 2.083 385 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 385 R C 2.083 178.381 176.300 -0.002 0.000 1.137 385 R CA 1.810 57.900 56.100 -0.018 0.000 0.951 385 R CB -0.176 30.110 30.300 -0.023 0.000 0.851 385 R HN 0.429 nan 8.270 nan 0.000 0.434 386 N N 0.371 119.090 118.700 0.032 0.000 2.270 386 N HA -0.167 4.573 4.740 -0.000 0.000 0.181 386 N C 1.808 177.252 175.510 -0.111 0.000 1.016 386 N CA 1.216 54.295 53.050 0.048 0.000 0.870 386 N CB -0.082 38.486 38.487 0.134 0.000 0.979 386 N HN 0.358 nan 8.380 nan 0.000 0.431 387 M N 0.839 120.359 119.600 -0.133 0.000 2.086 387 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 387 M C 1.810 177.903 176.300 -0.344 0.000 1.067 387 M CA 1.385 56.419 55.300 -0.444 0.000 1.116 387 M CB 0.034 32.534 32.600 -0.166 0.000 1.348 387 M HN -0.142 nan 8.290 nan 0.000 0.407 388 V N -0.181 119.629 119.914 -0.174 0.000 2.407 388 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 388 V C 2.365 178.383 176.094 -0.126 0.000 1.055 388 V CA 2.278 64.489 62.300 -0.148 0.000 1.049 388 V CB -1.277 30.485 31.823 -0.102 0.000 0.662 388 V HN 0.596 nan 8.190 nan 0.000 0.455 389 H N -0.355 118.604 119.070 -0.185 0.000 2.353 389 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 389 H C 2.244 177.457 175.328 -0.192 0.000 1.090 389 H CA 2.131 58.100 56.048 -0.131 0.000 1.327 389 H CB -0.598 29.120 29.762 -0.072 0.000 1.383 389 H HN 0.422 nan 8.280 nan 0.000 0.508 390 C N 0.259 119.288 119.300 -0.452 0.000 2.446 390 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 390 C C 3.113 177.963 174.990 -0.234 0.000 1.275 390 C CA 0.947 59.522 59.018 -0.738 0.000 1.727 390 C CB -1.307 25.541 27.740 -1.486 0.000 2.010 390 C HN 0.770 nan 8.230 nan 0.000 0.486 391 A N 0.412 123.125 122.820 -0.177 0.000 1.933 391 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 391 A C 1.860 179.406 177.584 -0.063 0.000 1.175 391 A CA 2.344 54.374 52.037 -0.012 0.000 0.628 391 A CB -0.693 18.254 19.000 -0.089 0.000 0.814 391 A HN 0.567 nan 8.150 nan 0.000 0.444 392 D N -0.388 119.943 120.400 -0.116 0.000 2.178 392 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 392 D C 1.038 177.397 176.300 0.098 0.000 0.974 392 D CA 0.845 54.825 54.000 -0.033 0.000 0.841 392 D CB -0.111 40.689 40.800 -0.001 0.000 0.953 392 D HN 0.396 nan 8.370 nan 0.000 0.478 393 L N 0.460 121.709 121.223 0.042 0.000 3.034 393 L HA 0.226 4.566 4.340 -0.000 0.000 0.245 393 L C 1.195 178.249 176.870 0.307 0.000 1.295 393 L CA -0.074 54.849 54.840 0.137 0.000 1.068 393 L CB 0.298 42.331 42.059 -0.043 0.000 1.426 393 L HN 0.001 nan 8.230 nan 0.000 0.531 394 S N -3.279 112.564 115.700 0.238 0.000 2.556 394 S HA 0.010 4.480 4.470 -0.000 0.000 0.216 394 S C 1.178 175.761 174.600 -0.029 0.000 0.970 394 S CA -0.212 58.127 58.200 0.233 0.000 0.912 394 S CB -0.212 63.151 63.200 0.270 0.000 0.790 394 S HN 0.505 nan 8.310 nan 0.000 0.504 395 N N 2.957 121.631 118.700 -0.043 0.000 2.061 395 N HA -0.079 4.661 4.740 -0.000 0.000 0.193 395 N C -1.331 174.149 175.510 -0.051 0.000 1.030 395 N CA 1.605 54.651 53.050 -0.006 0.000 0.856 395 N CB -0.871 37.702 38.487 0.144 0.000 1.023 395 N HN 0.432 nan 8.380 nan 0.000 0.424 396 P HA -0.050 nan 4.420 nan 0.000 0.234 396 P C 0.896 177.877 177.300 -0.531 0.000 1.167 396 P CA 1.134 63.667 63.100 -0.944 0.000 0.763 396 P CB -0.006 31.374 31.700 -0.534 0.000 0.835 397 T N -5.272 109.092 114.554 -0.315 0.000 3.086 397 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 397 T C 0.855 175.563 174.700 0.013 0.000 1.074 397 T CA -0.093 61.873 62.100 -0.223 0.000 0.988 397 T CB -0.169 68.444 68.868 -0.426 0.000 0.988 397 T HN -0.154 nan 8.240 nan 0.000 0.530 398 K N 2.579 122.958 120.400 -0.035 0.000 2.148 398 K HA 0.457 4.777 4.320 -0.000 0.000 0.239 398 K C 0.668 177.302 176.600 0.058 0.000 1.018 398 K CA -0.352 55.941 56.287 0.011 0.000 0.923 398 K CB 0.937 33.458 32.500 0.034 0.000 1.117 398 K HN 0.442 nan 8.250 nan 0.000 0.477 399 S N 0.153 115.890 115.700 0.061 0.000 2.563 399 S HA -0.059 4.411 4.470 -0.000 0.000 0.284 399 S C 1.366 175.986 174.600 0.034 0.000 1.331 399 S CA -0.455 57.764 58.200 0.032 0.000 1.047 399 S CB 0.278 63.485 63.200 0.011 0.000 0.859 399 S HN 0.542 nan 8.310 nan 0.000 0.514 400 L N 1.750 122.950 121.223 -0.038 0.000 2.043 400 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 400 L C 2.593 179.357 176.870 -0.177 0.000 1.075 400 L CA 2.535 57.300 54.840 -0.126 0.000 0.752 400 L CB -1.176 40.668 42.059 -0.359 0.000 0.891 400 L HN 1.040 nan 8.230 nan 0.000 0.432 401 E N -0.631 119.463 120.200 -0.177 0.000 2.070 401 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 401 E C 2.162 178.641 176.600 -0.202 0.000 1.004 401 E CA 1.956 58.232 56.400 -0.206 0.000 0.805 401 E CB -0.252 29.346 29.700 -0.170 0.000 0.744 401 E HN 0.636 nan 8.360 nan 0.000 0.451 402 L N -0.238 120.935 121.223 -0.084 0.000 2.044 402 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 402 L C 2.664 179.606 176.870 0.119 0.000 1.075 402 L CA 1.034 55.850 54.840 -0.040 0.000 0.747 402 L CB -0.672 41.492 42.059 0.175 0.000 0.903 402 L HN 0.254 nan 8.230 nan 0.000 0.435 403 Y N 1.544 121.922 120.300 0.130 0.000 2.151 403 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 403 Y C 2.678 178.696 175.900 0.197 0.000 1.166 403 Y CA 1.469 59.728 58.100 0.266 0.000 1.163 403 Y CB -0.383 38.184 38.460 0.179 0.000 0.974 403 Y HN 0.020 nan 8.280 nan 0.000 0.511 404 R N -0.274 120.168 120.500 -0.097 0.000 2.120 404 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 404 R C 2.302 178.520 176.300 -0.137 0.000 1.123 404 R CA 1.638 57.624 56.100 -0.189 0.000 0.975 404 R CB -0.279 29.845 30.300 -0.294 0.000 0.866 404 R HN 0.527 nan 8.270 nan 0.000 0.446 405 Q N -0.788 118.871 119.800 -0.235 0.000 2.119 405 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 405 Q C 1.750 177.678 176.000 -0.120 0.000 0.972 405 Q CA 1.419 56.999 55.803 -0.371 0.000 0.847 405 Q CB -0.065 28.099 28.738 -0.957 0.000 0.903 405 Q HN 0.470 nan 8.270 nan 0.000 0.433 406 W N 0.632 122.024 121.300 0.154 0.000 2.381 406 W HA -0.169 4.491 4.660 0.000 0.000 0.301 406 W C 2.734 179.299 176.519 0.076 0.000 1.205 406 W CA 1.370 58.865 57.345 0.250 0.000 1.285 406 W CB -0.367 29.305 29.460 0.354 0.000 1.133 406 W HN 0.242 nan 8.180 nan 0.000 0.521 407 T N -2.540 112.120 114.554 0.177 0.000 2.788 407 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 407 T C 1.264 175.941 174.700 -0.038 0.000 1.044 407 T CA 1.656 63.740 62.100 -0.027 0.000 1.139 407 T CB -0.573 68.197 68.868 -0.164 0.000 0.867 407 T HN -0.066 nan 8.240 nan 0.000 0.454 408 D N 1.476 121.877 120.400 0.002 0.000 2.123 408 D HA -0.044 4.596 4.640 -0.000 0.000 0.196 408 D C 2.488 178.779 176.300 -0.015 0.000 0.992 408 D CA 1.056 55.053 54.000 -0.004 0.000 0.833 408 D CB -0.257 40.532 40.800 -0.017 0.000 0.954 408 D HN 0.478 nan 8.370 nan 0.000 0.455 409 R N 0.047 120.573 120.500 0.043 0.000 2.075 409 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 409 R C 2.588 178.847 176.300 -0.068 0.000 1.126 409 R CA 0.572 56.715 56.100 0.072 0.000 0.963 409 R CB -0.234 30.226 30.300 0.266 0.000 0.858 409 R HN 0.229 nan 8.270 nan 0.000 0.435 410 I N 0.543 120.990 120.570 -0.206 0.000 2.163 410 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 410 I C 2.268 178.026 176.117 -0.598 0.000 1.085 410 I CA 1.241 62.166 61.300 -0.625 0.000 1.347 410 I CB -0.215 37.384 38.000 -0.668 0.000 1.044 410 I HN 0.167 nan 8.210 nan 0.000 0.408 411 M N -0.165 119.211 119.600 -0.373 0.000 2.175 411 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 411 M C 2.197 178.078 176.300 -0.698 0.000 1.063 411 M CA 1.520 56.511 55.300 -0.516 0.000 1.119 411 M CB -1.335 31.025 32.600 -0.399 0.000 1.377 411 M HN 0.287 nan 8.290 nan 0.000 0.415 412 E N 0.412 120.433 120.200 -0.298 0.000 2.085 412 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 412 E C 1.965 178.506 176.600 -0.099 0.000 0.994 412 E CA 1.498 57.846 56.400 -0.088 0.000 0.801 412 E CB 0.051 29.748 29.700 -0.005 0.000 0.743 412 E HN 0.578 nan 8.360 nan 0.000 0.453 413 E N -0.778 119.303 120.200 -0.198 0.000 2.106 413 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 413 E C 1.804 178.321 176.600 -0.138 0.000 0.984 413 E CA 0.784 57.082 56.400 -0.170 0.000 0.806 413 E CB -0.065 29.491 29.700 -0.240 0.000 0.750 413 E HN 0.201 nan 8.360 nan 0.000 0.458 414 F N 0.112 119.912 119.950 -0.250 0.000 2.095 414 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 414 F C 1.982 177.758 175.800 -0.039 0.000 1.104 414 F CA 1.028 58.899 58.000 -0.214 0.000 1.232 414 F CB -0.702 38.067 39.000 -0.386 0.000 0.987 414 F HN 0.124 nan 8.300 nan 0.000 0.475 415 F N 0.253 120.307 119.950 0.173 0.000 2.269 415 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 415 F C 2.332 178.167 175.800 0.057 0.000 1.082 415 F CA 0.692 58.743 58.000 0.086 0.000 1.360 415 F CB -1.630 37.406 39.000 0.060 0.000 1.041 415 F HN 0.137 nan 8.300 nan 0.000 0.512 416 Q N -0.242 119.678 119.800 0.198 0.000 2.079 416 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 416 Q C 2.263 178.304 176.000 0.068 0.000 0.974 416 Q CA 1.452 57.319 55.803 0.107 0.000 0.840 416 Q CB -0.353 28.415 28.738 0.051 0.000 0.898 416 Q HN 0.509 nan 8.270 nan 0.000 0.430 417 Q N 0.052 119.885 119.800 0.056 0.000 2.119 417 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 417 Q C 2.021 178.088 176.000 0.113 0.000 0.972 417 Q CA 1.387 57.184 55.803 -0.009 0.000 0.847 417 Q CB -0.206 28.536 28.738 0.006 0.000 0.903 417 Q HN 0.423 nan 8.270 nan 0.000 0.433 418 G N 0.718 109.618 108.800 0.166 0.000 2.440 418 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.218 418 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.218 418 G C 0.971 175.947 174.900 0.126 0.000 1.154 418 G CA 1.067 46.261 45.100 0.157 0.000 0.767 418 G HN 0.379 nan 8.290 nan 0.000 0.552 419 D N 0.764 121.235 120.400 0.118 0.000 2.117 419 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 419 D C 2.488 178.852 176.300 0.105 0.000 0.982 419 D CA 0.842 54.897 54.000 0.093 0.000 0.828 419 D CB -0.159 40.691 40.800 0.082 0.000 0.967 419 D HN 0.318 nan 8.370 nan 0.000 0.464 420 K N 0.763 121.236 120.400 0.120 0.000 2.057 420 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 420 K C 2.104 178.852 176.600 0.247 0.000 1.049 420 K CA 0.969 57.359 56.287 0.171 0.000 0.931 420 K CB -0.069 32.513 32.500 0.137 0.000 0.714 420 K HN 0.255 nan 8.250 nan 0.000 0.440 421 E N 0.531 120.900 120.200 0.281 0.000 2.051 421 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 421 E C 2.220 178.890 176.600 0.118 0.000 0.991 421 E CA 0.719 57.252 56.400 0.223 0.000 0.799 421 E CB -0.058 29.767 29.700 0.209 0.000 0.748 421 E HN 0.176 nan 8.360 nan 0.000 0.449 422 R N 1.536 122.097 120.500 0.101 0.000 2.081 422 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 422 R C 1.754 178.092 176.300 0.063 0.000 1.131 422 R CA 1.662 57.803 56.100 0.068 0.000 0.960 422 R CB -0.114 30.222 30.300 0.060 0.000 0.856 422 R HN 0.257 nan 8.270 nan 0.000 0.436 423 E N -0.071 120.174 120.200 0.076 0.000 2.110 423 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 423 E C 1.701 178.337 176.600 0.060 0.000 0.988 423 E CA 1.071 57.511 56.400 0.066 0.000 0.804 423 E CB -0.024 29.721 29.700 0.075 0.000 0.745 423 E HN 0.350 nan 8.360 nan 0.000 0.458 424 R N -0.202 120.341 120.500 0.071 0.000 2.388 424 R HA 0.142 4.482 4.340 -0.000 0.000 0.247 424 R C 0.676 176.987 176.300 0.019 0.000 0.931 424 R CA 0.400 56.528 56.100 0.045 0.000 1.082 424 R CB 0.614 30.945 30.300 0.051 0.000 1.135 424 R HN 0.169 nan 8.270 nan 0.000 0.525 425 G N 1.863 110.678 108.800 0.025 0.000 2.221 425 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 425 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 425 G C 0.029 174.930 174.900 0.003 0.000 1.041 425 G CA 0.313 45.421 45.100 0.014 0.000 0.807 425 G HN 0.215 nan 8.290 nan 0.000 0.502 426 M N 0.270 119.874 119.600 0.007 0.000 2.478 426 M HA 0.434 4.914 4.480 -0.000 0.000 0.327 426 M C 0.727 177.034 176.300 0.012 0.000 1.187 426 M CA -0.838 54.457 55.300 -0.009 0.000 1.022 426 M CB 1.191 33.770 32.600 -0.035 0.000 1.629 426 M HN 0.404 nan 8.290 nan 0.000 0.461 427 E N 1.963 122.165 120.200 0.003 0.000 2.392 427 E HA 0.179 4.529 4.350 -0.000 0.000 0.264 427 E C -0.922 175.693 176.600 0.025 0.000 1.024 427 E CA -0.496 55.910 56.400 0.011 0.000 0.903 427 E CB 0.596 30.298 29.700 0.003 0.000 0.963 427 E HN 0.381 nan 8.360 nan 0.000 0.432 428 I N 2.946 123.531 120.570 0.024 0.000 2.517 428 I HA 0.000 4.170 4.170 -0.000 0.000 0.285 428 I C 0.490 176.619 176.117 0.020 0.000 1.106 428 I CA -0.129 61.189 61.300 0.030 0.000 1.402 428 I CB 0.240 38.240 38.000 0.000 0.000 1.399 428 I HN 0.522 nan 8.210 nan 0.000 0.535 429 S N 8.240 123.967 115.700 0.044 0.000 2.589 429 S HA 0.199 4.669 4.470 -0.000 0.000 0.265 429 S C -2.090 172.491 174.600 -0.032 0.000 1.342 429 S CA -0.619 57.594 58.200 0.021 0.000 1.005 429 S CB 0.073 63.311 63.200 0.062 0.000 0.909 429 S HN 0.452 nan 8.310 nan 0.000 0.555 430 P HA 0.143 nan 4.420 nan 0.000 0.265 430 P C 0.496 177.658 177.300 -0.231 0.000 1.193 430 P CA 0.425 63.455 63.100 -0.117 0.000 0.765 430 P CB 0.200 31.835 31.700 -0.107 0.000 0.823 431 M N -0.270 119.199 119.600 -0.220 0.000 2.920 431 M HA -0.280 4.200 4.480 -0.000 0.000 0.186 431 M C 0.402 176.585 176.300 -0.195 0.000 0.634 431 M CA 0.881 55.982 55.300 -0.332 0.000 0.709 431 M CB -2.098 30.022 32.600 -0.800 0.000 2.552 431 M HN 0.356 nan 8.290 nan 0.000 0.289 432 C N 0.609 119.871 119.300 -0.063 0.000 2.697 432 C HA 0.133 4.593 4.460 -0.000 0.000 0.267 432 C C 0.908 176.036 174.990 0.231 0.000 1.278 432 C CA -0.201 58.914 59.018 0.162 0.000 1.708 432 C CB -0.647 27.168 27.740 0.125 0.000 1.860 432 C HN 0.411 nan 8.230 nan 0.000 0.589 433 D N 1.146 121.584 120.400 0.063 0.000 2.359 433 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 433 D C 1.022 177.140 176.300 -0.303 0.000 1.118 433 D CA -0.040 53.859 54.000 -0.169 0.000 0.844 433 D CB 0.638 41.248 40.800 -0.317 0.000 1.059 433 D HN 0.079 nan 8.370 nan 0.000 0.493 434 K N 2.568 122.598 120.400 -0.618 0.000 2.360 434 K HA -0.158 4.162 4.320 -0.000 0.000 0.201 434 K C 1.307 177.650 176.600 -0.429 0.000 1.046 434 K CA 0.840 56.490 56.287 -1.062 0.000 0.945 434 K CB -0.023 31.806 32.500 -1.118 0.000 0.750 434 K HN 0.668 nan 8.250 nan 0.000 0.464 435 H N -3.252 115.684 119.070 -0.224 0.000 2.549 435 H HA 0.213 4.769 4.556 -0.000 0.000 0.279 435 H C 0.465 175.753 175.328 -0.068 0.000 1.018 435 H CA 0.036 56.009 56.048 -0.125 0.000 1.175 435 H CB 0.735 30.441 29.762 -0.095 0.000 1.485 435 H HN -0.106 nan 8.280 nan 0.000 0.543 436 T N 0.009 114.515 114.554 -0.081 0.000 3.105 436 T HA 0.300 4.650 4.350 -0.000 0.000 0.257 436 T C 0.927 175.626 174.700 -0.001 0.000 0.949 436 T CA 0.361 62.453 62.100 -0.013 0.000 0.959 436 T CB 0.178 68.999 68.868 -0.078 0.000 1.205 436 T HN 0.503 nan 8.240 nan 0.000 0.496 437 A N 1.763 124.589 122.820 0.010 0.000 2.520 437 A HA 0.497 4.817 4.320 -0.000 0.000 0.245 437 A C 0.413 178.053 177.584 0.095 0.000 1.072 437 A CA 0.161 52.247 52.037 0.082 0.000 0.761 437 A CB 0.049 19.216 19.000 0.279 0.000 1.004 437 A HN 0.265 nan 8.150 nan 0.000 0.499 438 S N 2.735 118.463 115.700 0.047 0.000 2.532 438 S HA 0.272 4.742 4.470 -0.000 0.000 0.318 438 S C 0.851 175.462 174.600 0.018 0.000 1.083 438 S CA -0.164 58.062 58.200 0.044 0.000 1.131 438 S CB 0.736 63.953 63.200 0.027 0.000 0.973 438 S HN 1.279 nan 8.310 nan 0.000 0.468 439 V N 5.286 125.220 119.914 0.034 0.000 2.332 439 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 439 V C 2.559 178.563 176.094 -0.150 0.000 1.055 439 V CA 2.733 65.004 62.300 -0.047 0.000 1.038 439 V CB -0.540 31.280 31.823 -0.004 0.000 0.651 439 V HN 0.975 nan 8.190 nan 0.000 0.450 440 E N 0.146 120.318 120.200 -0.046 0.000 2.047 440 E HA -0.297 4.053 4.350 -0.000 0.000 0.191 440 E C 2.157 178.762 176.600 0.009 0.000 0.987 440 E CA 1.732 58.130 56.400 -0.003 0.000 0.799 440 E CB -0.618 29.178 29.700 0.159 0.000 0.752 440 E HN 0.630 nan 8.360 nan 0.000 0.449 441 K N 0.773 121.189 120.400 0.026 0.000 2.097 441 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 441 K C 2.475 179.102 176.600 0.046 0.000 1.049 441 K CA 1.538 57.852 56.287 0.044 0.000 0.933 441 K CB -0.061 32.460 32.500 0.035 0.000 0.717 441 K HN 0.040 nan 8.250 nan 0.000 0.442 442 S N 0.872 116.574 115.700 0.002 0.000 2.387 442 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 442 S C 1.871 176.513 174.600 0.070 0.000 1.026 442 S CA 0.882 59.086 58.200 0.008 0.000 0.972 442 S CB -0.039 63.119 63.200 -0.070 0.000 0.814 442 S HN 0.247 nan 8.310 nan 0.000 0.477 443 Q N 0.834 120.631 119.800 -0.005 0.000 2.079 443 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 443 Q C 2.455 178.591 176.000 0.227 0.000 0.974 443 Q CA 0.957 56.813 55.803 0.087 0.000 0.840 443 Q CB -0.834 27.753 28.738 -0.253 0.000 0.898 443 Q HN 0.416 nan 8.270 nan 0.000 0.430 444 V N 0.428 120.443 119.914 0.169 0.000 2.407 444 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 444 V C 2.274 178.482 176.094 0.190 0.000 1.055 444 V CA 1.955 64.368 62.300 0.188 0.000 1.049 444 V CB -1.112 30.805 31.823 0.156 0.000 0.662 444 V HN 0.436 nan 8.190 nan 0.000 0.455 445 G N -1.101 107.835 108.800 0.226 0.000 2.403 445 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 445 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 445 G C 1.520 176.659 174.900 0.399 0.000 1.154 445 G CA 0.746 46.045 45.100 0.332 0.000 0.784 445 G HN 0.460 nan 8.290 nan 0.000 0.538 446 F N 1.528 121.575 119.950 0.161 0.000 2.134 446 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 446 F C 2.399 178.289 175.800 0.149 0.000 1.097 446 F CA 0.792 58.877 58.000 0.140 0.000 1.264 446 F CB -0.219 38.841 39.000 0.100 0.000 1.001 446 F HN 0.097 nan 8.300 nan 0.000 0.479 447 I N 0.009 120.641 120.570 0.103 0.000 2.163 447 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 447 I C 2.068 178.190 176.117 0.010 0.000 1.081 447 I CA 1.506 62.805 61.300 -0.001 0.000 1.353 447 I CB -0.619 37.447 38.000 0.110 0.000 1.054 447 I HN 0.028 nan 8.210 nan 0.000 0.407 448 D N 0.244 120.640 120.400 -0.007 0.000 2.117 448 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 448 D C 1.984 178.142 176.300 -0.236 0.000 0.987 448 D CA 1.783 55.680 54.000 -0.172 0.000 0.829 448 D CB -0.237 40.368 40.800 -0.325 0.000 0.961 448 D HN 0.390 nan 8.370 nan 0.000 0.460 449 Y N -0.506 119.829 120.300 0.059 0.000 2.503 449 Y HA 0.097 4.647 4.550 -0.000 0.000 0.278 449 Y C 2.021 177.954 175.900 0.055 0.000 1.111 449 Y CA 0.177 58.321 58.100 0.072 0.000 1.270 449 Y CB 0.518 39.029 38.460 0.085 0.000 1.063 449 Y HN -0.065 nan 8.280 nan 0.000 0.548 450 I N -2.362 118.238 120.570 0.050 0.000 3.623 450 I HA -0.016 4.154 4.170 -0.000 0.000 0.253 450 I C 2.001 177.999 176.117 -0.198 0.000 1.144 450 I CA 0.507 61.717 61.300 -0.151 0.000 1.461 450 I CB -1.008 36.742 38.000 -0.416 0.000 1.575 450 I HN -0.142 nan 8.210 nan 0.000 0.445 451 V N 1.793 121.477 119.914 -0.384 0.000 2.261 451 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 451 V C 2.608 178.769 176.094 0.112 0.000 1.047 451 V CA 2.257 64.456 62.300 -0.169 0.000 1.015 451 V CB -1.093 30.574 31.823 -0.259 0.000 0.642 451 V HN 0.489 nan 8.190 nan 0.000 0.446 452 H N 1.053 120.135 119.070 0.020 0.000 2.321 452 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 452 H C 0.009 175.403 175.328 0.109 0.000 1.087 452 H CA 2.210 58.306 56.048 0.080 0.000 1.319 452 H CB -1.016 28.759 29.762 0.021 0.000 1.379 452 H HN 0.316 nan 8.280 nan 0.000 0.501 453 P HA -0.149 nan 4.420 nan 0.000 0.216 453 P C 1.940 179.272 177.300 0.052 0.000 1.150 453 P CA 0.936 64.099 63.100 0.106 0.000 0.837 453 P CB -0.152 31.649 31.700 0.167 0.000 0.786 454 L N -1.757 119.515 121.223 0.082 0.000 2.005 454 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 454 L C 2.060 178.895 176.870 -0.058 0.000 1.072 454 L CA 1.783 56.634 54.840 0.019 0.000 0.744 454 L CB -1.441 40.620 42.059 0.004 0.000 0.895 454 L HN -0.054 nan 8.230 nan 0.000 0.433 455 W N 0.375 121.649 121.300 -0.044 0.000 2.425 455 W HA -0.128 4.532 4.660 0.000 0.000 0.277 455 W C 2.612 179.101 176.519 -0.049 0.000 1.231 455 W CA 1.347 58.676 57.345 -0.025 0.000 1.248 455 W CB -0.051 29.360 29.460 -0.083 0.000 1.117 455 W HN 0.356 nan 8.180 nan 0.000 0.568 456 E N -0.396 119.804 120.200 -0.001 0.000 2.072 456 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 456 E C 1.774 178.377 176.600 0.005 0.000 0.985 456 E CA 1.876 58.218 56.400 -0.096 0.000 0.801 456 E CB -0.148 29.394 29.700 -0.265 0.000 0.750 456 E HN 0.074 nan 8.360 nan 0.000 0.452 457 T N 0.762 115.329 114.554 0.022 0.000 2.812 457 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 457 T C 1.212 175.931 174.700 0.033 0.000 1.042 457 T CA 0.971 63.082 62.100 0.018 0.000 1.140 457 T CB -0.426 68.452 68.868 0.016 0.000 0.870 457 T HN 0.425 nan 8.240 nan 0.000 0.445 458 W N 2.273 123.509 121.300 -0.108 0.000 2.354 458 W HA -0.162 4.498 4.660 -0.000 0.000 0.315 458 W C 2.502 178.997 176.519 -0.040 0.000 1.206 458 W CA 1.370 58.642 57.345 -0.122 0.000 1.290 458 W CB -0.588 28.704 29.460 -0.279 0.000 1.152 458 W HN 0.296 nan 8.180 nan 0.000 0.489 459 A N 0.532 123.437 122.820 0.141 0.000 1.948 459 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 459 A C 1.851 179.376 177.584 -0.098 0.000 1.177 459 A CA 2.284 54.345 52.037 0.039 0.000 0.636 459 A CB -1.276 17.788 19.000 0.106 0.000 0.815 459 A HN 0.379 nan 8.150 nan 0.000 0.449 460 D N -0.385 119.963 120.400 -0.086 0.000 2.104 460 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 460 D C 1.886 178.084 176.300 -0.169 0.000 0.994 460 D CA 1.593 55.534 54.000 -0.099 0.000 0.830 460 D CB -0.251 40.508 40.800 -0.069 0.000 0.959 460 D HN 0.299 nan 8.370 nan 0.000 0.452 461 L N 0.762 121.828 121.223 -0.262 0.000 2.012 461 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 461 L C 2.064 178.709 176.870 -0.375 0.000 1.073 461 L CA 1.680 56.315 54.840 -0.342 0.000 0.748 461 L CB -0.452 41.310 42.059 -0.495 0.000 0.891 461 L HN 0.104 nan 8.230 nan 0.000 0.431 462 V N -2.053 117.573 119.914 -0.480 0.000 3.249 462 V HA 0.174 4.294 4.120 -0.000 0.000 0.338 462 V C 0.860 176.833 176.094 -0.201 0.000 1.363 462 V CA -0.442 61.643 62.300 -0.358 0.000 1.205 462 V CB -1.248 30.316 31.823 -0.432 0.000 1.164 462 V HN 0.506 nan 8.190 nan 0.000 0.458 463 Q N 3.098 122.799 119.800 -0.165 0.000 2.368 463 Q HA 0.035 4.375 4.340 -0.000 0.000 0.331 463 Q C -1.403 174.547 176.000 -0.082 0.000 1.086 463 Q CA -0.022 55.720 55.803 -0.100 0.000 1.031 463 Q CB 1.028 29.715 28.738 -0.083 0.000 1.125 463 Q HN 0.520 nan 8.270 nan 0.000 0.389 464 P HA 0.130 nan 4.420 nan 0.000 0.266 464 P C -0.534 176.740 177.300 -0.043 0.000 1.561 464 P CA -0.115 62.957 63.100 -0.047 0.000 1.089 464 P CB 0.565 32.244 31.700 -0.035 0.000 1.534 465 D N 2.144 122.512 120.400 -0.052 0.000 2.170 465 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 465 D C 1.605 177.884 176.300 -0.034 0.000 1.004 465 D CA 1.958 55.934 54.000 -0.040 0.000 0.860 465 D CB -0.497 40.282 40.800 -0.035 0.000 0.931 465 D HN 0.250 nan 8.370 nan 0.000 0.448 466 A N 0.022 122.841 122.820 -0.002 0.000 2.507 466 A HA 0.075 4.395 4.320 -0.000 0.000 0.270 466 A C 1.638 179.207 177.584 -0.024 0.000 1.318 466 A CA -0.181 51.860 52.037 0.006 0.000 0.924 466 A CB 0.189 19.326 19.000 0.229 0.000 1.061 466 A HN -0.073 nan 8.150 nan 0.000 0.516 467 Q N 0.757 120.538 119.800 -0.031 0.000 2.119 467 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 467 Q C 0.744 176.719 176.000 -0.042 0.000 0.972 467 Q CA 1.690 57.478 55.803 -0.025 0.000 0.847 467 Q CB -0.115 28.611 28.738 -0.019 0.000 0.903 467 Q HN 0.654 nan 8.270 nan 0.000 0.433 468 D N -0.172 120.190 120.400 -0.063 0.000 2.219 468 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 468 D C 1.918 178.158 176.300 -0.099 0.000 0.970 468 D CA 0.484 54.446 54.000 -0.063 0.000 0.851 468 D CB -0.049 40.718 40.800 -0.056 0.000 0.943 468 D HN 0.291 nan 8.370 nan 0.000 0.488 469 I N 0.354 120.814 120.570 -0.182 0.000 2.252 469 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 469 I C 2.285 178.278 176.117 -0.207 0.000 1.102 469 I CA 0.658 61.786 61.300 -0.288 0.000 1.385 469 I CB -0.058 37.615 38.000 -0.545 0.000 1.064 469 I HN -0.018 nan 8.210 nan 0.000 0.414 470 L N 0.197 121.350 121.223 -0.117 0.000 2.083 470 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 470 L C 2.138 179.005 176.870 -0.005 0.000 1.083 470 L CA 1.176 55.992 54.840 -0.040 0.000 0.752 470 L CB -0.680 41.388 42.059 0.014 0.000 0.899 470 L HN 0.274 nan 8.230 nan 0.000 0.433 471 D N -0.563 119.829 120.400 -0.013 0.000 2.097 471 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 471 D C 2.171 178.472 176.300 0.002 0.000 0.989 471 D CA 1.697 55.700 54.000 0.005 0.000 0.827 471 D CB -0.256 40.545 40.800 0.001 0.000 0.966 471 D HN 0.234 nan 8.370 nan 0.000 0.456 472 T N 1.467 116.009 114.554 -0.021 0.000 2.746 472 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 472 T C 1.915 176.597 174.700 -0.029 0.000 1.039 472 T CA 0.512 62.602 62.100 -0.017 0.000 1.142 472 T CB -0.346 68.512 68.868 -0.017 0.000 0.866 472 T HN 0.022 nan 8.240 nan 0.000 0.444 473 L N 1.498 122.681 121.223 -0.067 0.000 2.079 473 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 473 L C 2.336 179.221 176.870 0.025 0.000 1.081 473 L CA 1.880 56.678 54.840 -0.069 0.000 0.752 473 L CB -0.703 41.303 42.059 -0.089 0.000 0.896 473 L HN 0.105 nan 8.230 nan 0.000 0.433 474 E N -0.246 119.984 120.200 0.051 0.000 2.047 474 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 474 E C 1.856 178.503 176.600 0.078 0.000 0.987 474 E CA 1.628 58.067 56.400 0.065 0.000 0.799 474 E CB -0.251 29.484 29.700 0.057 0.000 0.752 474 E HN 0.543 nan 8.360 nan 0.000 0.449 475 D N 0.087 120.530 120.400 0.071 0.000 2.117 475 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 475 D C 1.563 177.957 176.300 0.157 0.000 0.987 475 D CA 0.960 55.017 54.000 0.096 0.000 0.829 475 D CB -0.423 40.417 40.800 0.067 0.000 0.961 475 D HN 0.193 nan 8.370 nan 0.000 0.460 476 N N 0.766 119.554 118.700 0.145 0.000 2.166 476 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 476 N C 1.782 177.533 175.510 0.402 0.000 1.019 476 N CA 0.425 53.632 53.050 0.262 0.000 0.856 476 N CB -0.245 38.347 38.487 0.175 0.000 0.993 476 N HN 0.142 nan 8.380 nan 0.000 0.426 477 R N 1.522 122.190 120.500 0.281 0.000 2.083 477 R HA -0.020 4.320 4.340 -0.000 0.000 0.237 477 R C 1.070 177.535 176.300 0.275 0.000 1.137 477 R CA 1.215 57.490 56.100 0.291 0.000 0.951 477 R CB -0.465 29.929 30.300 0.156 0.000 0.851 477 R HN 0.255 nan 8.270 nan 0.000 0.434 478 N N -0.290 118.531 118.700 0.201 0.000 2.381 478 N HA -0.175 4.565 4.740 -0.000 0.000 0.182 478 N C 1.404 177.012 175.510 0.163 0.000 1.025 478 N CA 0.917 54.058 53.050 0.151 0.000 0.888 478 N CB -0.455 38.096 38.487 0.105 0.000 0.965 478 N HN 0.325 nan 8.380 nan 0.000 0.438 479 W N 0.892 122.214 121.300 0.037 0.000 2.381 479 W HA -0.115 4.545 4.660 -0.000 0.000 0.301 479 W C 1.545 178.011 176.519 -0.088 0.000 1.205 479 W CA 1.085 58.393 57.345 -0.061 0.000 1.285 479 W CB -0.383 28.991 29.460 -0.143 0.000 1.133 479 W HN -0.001 nan 8.180 nan 0.000 0.521 480 Y N 0.047 120.497 120.300 0.251 0.000 2.337 480 Y HA -0.153 4.397 4.550 -0.000 0.000 0.293 480 Y C 2.519 178.419 175.900 -0.001 0.000 1.123 480 Y CA 1.790 59.948 58.100 0.097 0.000 1.201 480 Y CB -1.184 37.415 38.460 0.232 0.000 1.011 480 Y HN 0.002 nan 8.280 nan 0.000 0.545 481 Q N 0.169 120.076 119.800 0.178 0.000 2.181 481 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 481 Q C 2.026 178.031 176.000 0.008 0.000 0.980 481 Q CA 2.068 57.926 55.803 0.092 0.000 0.862 481 Q CB -0.415 28.372 28.738 0.081 0.000 0.905 481 Q HN 0.256 nan 8.270 nan 0.000 0.429 482 S N -0.449 115.210 115.700 -0.070 0.000 2.469 482 S HA -0.049 4.421 4.470 -0.000 0.000 0.238 482 S C 1.500 176.016 174.600 -0.139 0.000 0.998 482 S CA 1.228 59.350 58.200 -0.131 0.000 0.957 482 S CB -0.153 62.905 63.200 -0.236 0.000 0.764 482 S HN 0.473 nan 8.310 nan 0.000 0.514 483 M N 0.399 119.923 119.600 -0.127 0.000 2.541 483 M HA 0.228 4.708 4.480 -0.000 0.000 0.252 483 M C -0.079 176.209 176.300 -0.020 0.000 1.125 483 M CA 0.477 55.724 55.300 -0.089 0.000 1.091 483 M CB -0.015 32.543 32.600 -0.070 0.000 1.420 483 M HN 0.122 nan 8.290 nan 0.000 0.486 484 I N 3.670 124.243 120.570 0.004 0.000 2.379 484 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 484 I C -1.580 174.539 176.117 0.005 0.000 1.063 484 I CA -1.830 59.482 61.300 0.019 0.000 1.351 484 I CB 0.167 38.190 38.000 0.038 0.000 1.410 484 I HN -0.028 nan 8.210 nan 0.000 0.505 485 P HA -0.053 nan 4.420 nan 0.000 0.273 485 P C 0.262 177.565 177.300 0.004 0.000 1.258 485 P CA -0.105 62.995 63.100 -0.000 0.000 0.802 485 P CB 0.390 32.091 31.700 0.002 0.000 1.040 486 Q N 0.565 120.366 119.800 0.002 0.000 2.527 486 Q HA -0.340 4.000 4.340 -0.000 0.000 0.231 486 Q C 0.985 176.991 176.000 0.010 0.000 1.114 486 Q CA 2.512 58.318 55.803 0.005 0.000 1.008 486 Q CB -2.340 26.402 28.738 0.006 0.000 1.007 486 Q HN 0.923 nan 8.270 nan 0.000 0.546 487 A N -0.497 122.332 122.820 0.015 0.000 5.865 487 A HA 0.033 4.353 4.320 -0.000 0.000 0.441 487 A C -2.025 175.572 177.584 0.021 0.000 1.559 487 A CA 0.054 52.104 52.037 0.022 0.000 0.547 487 A CB -2.109 16.905 19.000 0.024 0.000 2.441 487 A HN 0.487 nan 8.150 nan 0.000 0.448 488 P HA 0.000 nan 4.420 nan 0.000 0.216 488 P CA 0.000 63.114 63.100 0.024 0.000 0.800 488 P CB 0.000 31.718 31.700 0.031 0.000 0.726