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 1ror_1_A 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 SMIPQAPA 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 0.000 174.749 174.600 0.248 0.000 1.055 152 S CA 0.000 58.275 58.200 0.125 0.000 1.107 152 S CB 0.000 63.254 63.200 0.090 0.000 0.593 153 I N 2.186 122.904 120.570 0.247 0.000 2.454 153 I HA -0.078 4.092 4.170 0.000 0.000 0.254 153 I C 2.427 178.686 176.117 0.237 0.000 1.156 153 I CA 2.360 63.821 61.300 0.268 0.000 1.433 153 I CB -0.434 37.652 38.000 0.143 0.000 1.082 153 I HN 0.852 nan 8.210 nan 0.000 0.432 154 S N -0.084 115.700 115.700 0.141 0.000 2.436 154 S HA -0.072 4.399 4.470 0.000 0.000 0.228 154 S C 2.132 176.760 174.600 0.045 0.000 1.014 154 S CA 0.226 58.479 58.200 0.088 0.000 0.950 154 S CB -0.407 62.824 63.200 0.051 0.000 0.784 154 S HN 0.368 nan 8.310 nan 0.000 0.504 155 R N 0.263 120.752 120.500 -0.017 0.000 2.148 155 R HA 0.127 4.467 4.340 0.000 0.000 0.227 155 R C 1.351 177.520 176.300 -0.219 0.000 1.103 155 R CA 0.866 56.864 56.100 -0.170 0.000 0.983 155 R CB -0.851 29.256 30.300 -0.323 0.000 0.874 155 R HN 0.548 nan 8.270 nan 0.000 0.451 156 F N 0.066 120.015 119.950 -0.002 0.000 2.710 156 F HA 0.164 4.692 4.527 0.000 0.000 0.298 156 F C 1.609 177.489 175.800 0.134 0.000 1.137 156 F CA 0.768 58.796 58.000 0.046 0.000 1.444 156 F CB -0.144 38.883 39.000 0.046 0.000 1.111 156 F HN 0.212 nan 8.300 nan 0.000 0.580 157 G N 1.027 109.969 108.800 0.236 0.000 2.225 157 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 157 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 157 G C -0.046 175.069 174.900 0.358 0.000 1.024 157 G CA 0.260 45.477 45.100 0.196 0.000 0.784 157 G HN 0.180 nan 8.290 nan 0.000 0.507 158 V N 1.217 121.311 119.914 0.300 0.000 2.439 158 V HA 0.490 4.610 4.120 0.000 0.000 0.282 158 V C 0.658 176.830 176.094 0.130 0.000 1.039 158 V CA -0.495 61.923 62.300 0.197 0.000 0.913 158 V CB 1.461 33.342 31.823 0.096 0.000 0.983 158 V HN 0.656 nan 8.190 nan 0.000 0.460 159 N N 2.348 121.112 118.700 0.107 0.000 2.413 159 N HA 0.146 4.886 4.740 0.000 0.000 0.266 159 N C 1.225 176.753 175.510 0.029 0.000 1.238 159 N CA 0.012 53.103 53.050 0.069 0.000 0.972 159 N CB 0.202 38.731 38.487 0.069 0.000 1.210 159 N HN 0.646 nan 8.380 nan 0.000 0.547 160 T N -3.572 110.989 114.554 0.012 0.000 2.833 160 T HA -0.212 4.138 4.350 0.000 0.000 0.269 160 T C 1.376 176.041 174.700 -0.058 0.000 1.054 160 T CA 1.513 63.602 62.100 -0.020 0.000 1.135 160 T CB -0.400 68.456 68.868 -0.020 0.000 0.869 160 T HN 0.606 nan 8.240 nan 0.000 0.466 161 E N 2.004 122.175 120.200 -0.047 0.000 2.051 161 E HA -0.112 4.238 4.350 0.000 0.000 0.192 161 E C 2.148 178.678 176.600 -0.116 0.000 0.991 161 E CA 1.359 57.702 56.400 -0.095 0.000 0.799 161 E CB -0.448 29.238 29.700 -0.024 0.000 0.748 161 E HN 0.521 nan 8.360 nan 0.000 0.449 162 N N 0.242 118.938 118.700 -0.006 0.000 2.416 162 N HA -0.111 4.630 4.740 0.000 0.000 0.177 162 N C 1.541 177.004 175.510 -0.078 0.000 1.036 162 N CA 0.850 53.914 53.050 0.024 0.000 0.901 162 N CB -0.070 38.461 38.487 0.073 0.000 0.976 162 N HN 0.407 nan 8.380 nan 0.000 0.444 163 E N 1.047 121.204 120.200 -0.072 0.000 2.106 163 E HA -0.149 4.201 4.350 0.000 0.000 0.192 163 E C 0.574 177.101 176.600 -0.123 0.000 0.984 163 E CA 1.019 57.372 56.400 -0.078 0.000 0.806 163 E CB 0.211 29.885 29.700 -0.043 0.000 0.750 163 E HN 0.145 nan 8.360 nan 0.000 0.458 164 D N -0.420 119.877 120.400 -0.173 0.000 2.149 164 D HA -0.116 4.524 4.640 0.000 0.000 0.201 164 D C 1.677 177.811 176.300 -0.277 0.000 0.972 164 D CA 1.044 54.914 54.000 -0.217 0.000 0.835 164 D CB -0.372 40.274 40.800 -0.257 0.000 0.966 164 D HN 0.416 nan 8.370 nan 0.000 0.476 165 H N 0.168 119.020 119.070 -0.363 0.000 2.321 165 H HA 0.035 4.591 4.556 0.000 0.000 0.300 165 H C 2.282 177.301 175.328 -0.514 0.000 1.087 165 H CA 0.563 56.230 56.048 -0.636 0.000 1.319 165 H CB 0.041 28.945 29.762 -1.431 0.000 1.379 165 H HN 0.013 nan 8.280 nan 0.000 0.501 166 L N 0.039 121.111 121.223 -0.252 0.000 2.079 166 L HA -0.228 4.112 4.340 0.000 0.000 0.210 166 L C 2.690 179.521 176.870 -0.064 0.000 1.081 166 L CA 0.848 55.634 54.840 -0.091 0.000 0.752 166 L CB -0.393 41.626 42.059 -0.067 0.000 0.896 166 L HN 0.381 nan 8.230 nan 0.000 0.433 167 A N -0.027 122.743 122.820 -0.084 0.000 1.902 167 A HA -0.287 4.033 4.320 0.000 0.000 0.217 167 A C 2.241 179.801 177.584 -0.041 0.000 1.181 167 A CA 2.118 54.120 52.037 -0.058 0.000 0.623 167 A CB -0.417 18.544 19.000 -0.066 0.000 0.818 167 A HN 0.290 nan 8.150 nan 0.000 0.443 168 K N 0.068 120.437 120.400 -0.052 0.000 2.026 168 K HA -0.150 4.170 4.320 0.000 0.000 0.208 168 K C 1.835 178.440 176.600 0.009 0.000 1.048 168 K CA 1.848 58.123 56.287 -0.021 0.000 0.929 168 K CB -0.214 32.275 32.500 -0.019 0.000 0.713 168 K HN 0.397 nan 8.250 nan 0.000 0.439 169 E N 0.568 120.781 120.200 0.023 0.000 2.077 169 E HA -0.140 4.210 4.350 0.000 0.000 0.193 169 E C 1.926 178.548 176.600 0.038 0.000 0.989 169 E CA 1.092 57.526 56.400 0.057 0.000 0.800 169 E CB -0.232 29.533 29.700 0.109 0.000 0.746 169 E HN 0.382 nan 8.360 nan 0.000 0.452 170 L N 1.118 122.352 121.223 0.019 0.000 2.622 170 L HA -0.068 4.272 4.340 0.000 0.000 0.233 170 L C 1.900 178.783 176.870 0.021 0.000 1.156 170 L CA 0.392 55.241 54.840 0.014 0.000 0.866 170 L CB -0.325 41.731 42.059 -0.005 0.000 0.980 170 L HN 0.076 nan 8.230 nan 0.000 0.448 171 E N 0.115 120.329 120.200 0.022 0.000 2.268 171 E HA -0.160 4.190 4.350 0.000 0.000 0.195 171 E C 0.561 177.187 176.600 0.043 0.000 0.995 171 E CA 0.717 57.133 56.400 0.027 0.000 0.836 171 E CB 0.100 29.812 29.700 0.021 0.000 0.763 171 E HN 0.504 nan 8.360 nan 0.000 0.491 172 D N 0.456 120.886 120.400 0.050 0.000 2.358 172 D HA -0.005 4.635 4.640 0.000 0.000 0.224 172 D C 1.538 177.891 176.300 0.087 0.000 1.123 172 D CA -0.063 53.977 54.000 0.068 0.000 0.833 172 D CB 0.381 41.220 40.800 0.065 0.000 0.946 172 D HN 0.075 nan 8.370 nan 0.000 0.505 173 L N 1.384 122.657 121.223 0.083 0.000 2.051 173 L HA -0.184 4.156 4.340 0.000 0.000 0.214 173 L C 1.070 178.070 176.870 0.217 0.000 1.076 173 L CA 1.766 56.670 54.840 0.106 0.000 0.758 173 L CB -0.336 41.762 42.059 0.066 0.000 0.890 173 L HN -0.045 nan 8.230 nan 0.000 0.433 174 N N -0.314 118.512 118.700 0.212 0.000 2.314 174 N HA 0.072 4.812 4.740 0.000 0.000 0.200 174 N C -0.333 175.271 175.510 0.156 0.000 1.135 174 N CA 0.237 53.414 53.050 0.213 0.000 0.835 174 N CB 0.168 38.747 38.487 0.153 0.000 0.989 174 N HN 0.487 nan 8.380 nan 0.000 0.478 175 K N -0.824 119.676 120.400 0.167 0.000 2.208 175 K HA 0.184 4.504 4.320 0.000 0.000 0.247 175 K C 0.242 176.993 176.600 0.251 0.000 0.953 175 K CA -0.818 55.580 56.287 0.185 0.000 0.837 175 K CB 1.947 34.529 32.500 0.137 0.000 1.131 175 K HN 0.023 nan 8.250 nan 0.000 0.431 176 W N 1.763 123.081 121.300 0.030 0.000 2.465 176 W HA -0.068 4.592 4.660 0.000 0.000 0.268 176 W C 0.954 177.492 176.519 0.030 0.000 1.242 176 W CA 1.385 58.742 57.345 0.020 0.000 1.248 176 W CB 0.370 29.825 29.460 -0.009 0.000 1.118 176 W HN 0.889 nan 8.180 nan 0.000 0.587 177 G N 0.860 109.778 108.800 0.197 0.000 3.026 177 G HA2 -0.006 3.954 3.960 0.000 0.000 0.208 177 G HA3 -0.006 3.954 3.960 0.000 0.000 0.208 177 G C 0.312 175.249 174.900 0.061 0.000 1.169 177 G CA -0.479 44.685 45.100 0.106 0.000 0.788 177 G HN 0.099 nan 8.290 nan 0.000 0.533 178 L N 0.694 121.946 121.223 0.048 0.000 2.514 178 L HA 0.179 4.519 4.340 0.000 0.000 0.280 178 L C -0.124 176.759 176.870 0.021 0.000 1.223 178 L CA -0.282 54.579 54.840 0.035 0.000 0.864 178 L CB 0.648 42.725 42.059 0.030 0.000 1.118 178 L HN -0.009 nan 8.230 nan 0.000 0.494 179 N N 4.596 123.316 118.700 0.034 0.000 2.609 179 N HA 0.068 4.808 4.740 0.000 0.000 0.234 179 N C 0.581 176.090 175.510 -0.001 0.000 1.001 179 N CA -0.273 52.806 53.050 0.047 0.000 0.926 179 N CB 0.958 39.487 38.487 0.071 0.000 1.130 179 N HN 0.773 nan 8.380 nan 0.000 0.510 180 I N 3.480 123.993 120.570 -0.095 0.000 2.756 180 I HA -0.026 4.144 4.170 0.000 0.000 0.262 180 I C 1.011 176.962 176.117 -0.278 0.000 1.225 180 I CA 0.970 62.156 61.300 -0.190 0.000 1.472 180 I CB -0.135 37.729 38.000 -0.227 0.000 1.094 180 I HN 0.394 nan 8.210 nan 0.000 0.454 181 F N 0.523 120.391 119.950 -0.138 0.000 2.146 181 F HA -0.154 4.373 4.527 0.000 0.000 0.298 181 F C 2.306 177.988 175.800 -0.196 0.000 1.096 181 F CA 1.173 59.052 58.000 -0.202 0.000 1.275 181 F CB -0.982 37.855 39.000 -0.272 0.000 1.008 181 F HN 0.133 nan 8.300 nan 0.000 0.480 182 N N 0.248 118.953 118.700 0.009 0.000 2.188 182 N HA -0.115 4.625 4.740 0.000 0.000 0.184 182 N C 2.133 177.581 175.510 -0.104 0.000 1.018 182 N CA 1.060 54.043 53.050 -0.112 0.000 0.858 182 N CB -0.736 37.764 38.487 0.022 0.000 0.989 182 N HN 0.101 nan 8.380 nan 0.000 0.426 183 V N 1.625 121.533 119.914 -0.011 0.000 2.343 183 V HA -0.209 3.911 4.120 0.000 0.000 0.247 183 V C 2.418 178.492 176.094 -0.034 0.000 1.051 183 V CA 1.840 64.151 62.300 0.019 0.000 1.036 183 V CB -0.964 30.850 31.823 -0.014 0.000 0.654 183 V HN 0.296 nan 8.190 nan 0.000 0.451 184 A N 0.485 123.255 122.820 -0.084 0.000 1.902 184 A HA -0.094 4.226 4.320 0.000 0.000 0.217 184 A C 2.411 179.929 177.584 -0.109 0.000 1.181 184 A CA 1.879 53.868 52.037 -0.080 0.000 0.623 184 A CB -1.205 17.742 19.000 -0.087 0.000 0.818 184 A HN 0.542 nan 8.150 nan 0.000 0.443 185 G N -2.176 106.497 108.800 -0.211 0.000 2.448 185 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 185 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 185 G C 1.132 175.811 174.900 -0.368 0.000 1.127 185 G CA 1.091 45.988 45.100 -0.338 0.000 0.766 185 G HN 0.572 nan 8.290 nan 0.000 0.552 186 Y N 0.486 120.721 120.300 -0.108 0.000 2.458 186 Y HA 0.241 4.791 4.550 0.000 0.000 0.256 186 Y C 1.883 177.674 175.900 -0.180 0.000 1.159 186 Y CA -0.187 57.834 58.100 -0.133 0.000 1.261 186 Y CB 0.436 38.850 38.460 -0.077 0.000 1.119 186 Y HN 0.216 nan 8.280 nan 0.000 0.524 187 S N -1.684 113.993 115.700 -0.038 0.000 2.711 187 S HA 0.171 4.641 4.470 0.000 0.000 0.247 187 S C -0.397 174.231 174.600 0.046 0.000 1.079 187 S CA -0.380 57.802 58.200 -0.030 0.000 1.050 187 S CB -0.681 62.520 63.200 0.003 0.000 0.885 187 S HN 0.414 nan 8.310 nan 0.000 0.498 188 H N 1.740 120.852 119.070 0.070 0.000 2.713 188 H HA -0.164 4.392 4.556 0.000 0.000 0.311 188 H C 0.593 175.940 175.328 0.032 0.000 1.175 188 H CA 0.994 57.072 56.048 0.049 0.000 1.143 188 H CB -2.031 27.770 29.762 0.065 0.000 1.434 188 H HN 0.780 nan 8.280 nan 0.000 0.418 189 N N -0.102 118.644 118.700 0.077 0.000 2.727 189 N HA -0.204 4.537 4.740 0.000 0.000 0.249 189 N C -0.479 175.058 175.510 0.046 0.000 1.048 189 N CA 0.847 53.919 53.050 0.037 0.000 0.714 189 N CB -0.211 38.293 38.487 0.028 0.000 0.959 189 N HN 0.346 nan 8.380 nan 0.000 0.544 190 R N -0.070 120.477 120.500 0.078 0.000 3.026 190 R HA 0.273 4.613 4.340 0.000 0.000 0.317 190 R C -1.645 174.698 176.300 0.072 0.000 1.278 190 R CA -1.413 54.739 56.100 0.087 0.000 1.407 190 R CB 0.526 30.931 30.300 0.174 0.000 1.368 190 R HN 0.360 nan 8.270 nan 0.000 0.612 191 P HA -0.176 nan 4.420 nan 0.000 0.217 191 P C 1.330 178.609 177.300 -0.034 0.000 1.150 191 P CA 0.655 63.735 63.100 -0.034 0.000 0.832 191 P CB 0.474 32.119 31.700 -0.092 0.000 0.787 192 L N 0.155 121.334 121.223 -0.073 0.000 2.027 192 L HA -0.073 4.267 4.340 0.000 0.000 0.206 192 L C 2.297 179.170 176.870 0.005 0.000 1.074 192 L CA 2.314 57.101 54.840 -0.088 0.000 0.745 192 L CB -1.709 40.234 42.059 -0.193 0.000 0.898 192 L HN -0.092 nan 8.230 nan 0.000 0.433 193 T N -1.395 113.185 114.554 0.044 0.000 2.777 193 T HA -0.233 4.117 4.350 0.000 0.000 0.266 193 T C 2.049 176.956 174.700 0.345 0.000 1.040 193 T CA 1.451 63.627 62.100 0.126 0.000 1.141 193 T CB -0.871 68.046 68.868 0.082 0.000 0.868 193 T HN 0.620 nan 8.240 nan 0.000 0.444 194 C N 0.906 120.394 119.300 0.314 0.000 2.436 194 C HA -0.027 4.434 4.460 0.000 0.000 0.277 194 C C 2.528 177.594 174.990 0.126 0.000 1.241 194 C CA 0.337 59.425 59.018 0.117 0.000 1.721 194 C CB -1.308 26.385 27.740 -0.078 0.000 2.043 194 C HN 0.490 nan 8.230 nan 0.000 0.472 195 I N 0.806 121.426 120.570 0.084 0.000 2.286 195 I HA -0.130 4.040 4.170 0.000 0.000 0.248 195 I C 2.371 178.567 176.117 0.133 0.000 1.115 195 I CA 1.720 63.058 61.300 0.062 0.000 1.392 195 I CB -0.410 37.595 38.000 0.009 0.000 1.065 195 I HN 0.293 nan 8.210 nan 0.000 0.418 196 M N -1.395 118.327 119.600 0.205 0.000 2.175 196 M HA -0.231 4.249 4.480 0.000 0.000 0.264 196 M C 2.306 178.886 176.300 0.466 0.000 1.063 196 M CA 1.623 57.119 55.300 0.326 0.000 1.119 196 M CB -1.290 31.469 32.600 0.265 0.000 1.377 196 M HN 0.302 nan 8.290 nan 0.000 0.415 197 Y N 1.060 121.581 120.300 0.368 0.000 2.200 197 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 197 Y C 2.413 178.405 175.900 0.154 0.000 1.137 197 Y CA 1.522 59.826 58.100 0.339 0.000 1.163 197 Y CB -0.535 38.181 38.460 0.427 0.000 0.988 197 Y HN 0.194 nan 8.280 nan 0.000 0.518 198 A N 0.336 123.227 122.820 0.120 0.000 1.877 198 A HA -0.182 4.139 4.320 0.000 0.000 0.216 198 A C 2.347 179.888 177.584 -0.072 0.000 1.186 198 A CA 2.020 54.035 52.037 -0.037 0.000 0.620 198 A CB -1.144 17.846 19.000 -0.016 0.000 0.822 198 A HN 0.521 nan 8.150 nan 0.000 0.443 199 I N -1.856 118.698 120.570 -0.027 0.000 2.179 199 I HA -0.250 3.920 4.170 0.000 0.000 0.242 199 I C 2.234 178.351 176.117 -0.001 0.000 1.088 199 I CA 1.390 62.613 61.300 -0.129 0.000 1.357 199 I CB -0.392 37.572 38.000 -0.061 0.000 1.051 199 I HN 0.275 nan 8.210 nan 0.000 0.409 200 F N 0.836 120.687 119.950 -0.164 0.000 2.234 200 F HA -0.184 4.343 4.527 0.000 0.000 0.299 200 F C 2.697 178.353 175.800 -0.241 0.000 1.087 200 F CA 1.127 58.995 58.000 -0.220 0.000 1.340 200 F CB -0.600 38.114 39.000 -0.476 0.000 1.031 200 F HN 0.105 nan 8.300 nan 0.000 0.500 201 Q N -0.059 119.654 119.800 -0.144 0.000 2.079 201 Q HA -0.206 4.135 4.340 0.000 0.000 0.200 201 Q C 2.207 178.140 176.000 -0.111 0.000 0.974 201 Q CA 1.482 57.166 55.803 -0.199 0.000 0.840 201 Q CB -0.547 28.003 28.738 -0.313 0.000 0.898 201 Q HN 0.387 nan 8.270 nan 0.000 0.430 202 E N 1.175 121.322 120.200 -0.088 0.000 2.110 202 E HA -0.150 4.200 4.350 0.000 0.000 0.193 202 E C 1.164 177.760 176.600 -0.007 0.000 0.988 202 E CA 1.241 57.620 56.400 -0.034 0.000 0.804 202 E CB 0.060 29.748 29.700 -0.020 0.000 0.745 202 E HN 0.161 nan 8.360 nan 0.000 0.458 203 R N 0.240 120.720 120.500 -0.033 0.000 2.427 203 R HA 0.095 4.435 4.340 0.000 0.000 0.262 203 R C -0.263 176.002 176.300 -0.059 0.000 0.943 203 R CA 0.553 56.636 56.100 -0.028 0.000 1.081 203 R CB 0.237 30.512 30.300 -0.042 0.000 1.166 203 R HN 0.120 nan 8.270 nan 0.000 0.534 204 D N 0.765 121.126 120.400 -0.065 0.000 2.860 204 D HA -0.228 4.412 4.640 0.000 0.000 0.229 204 D C 0.769 177.032 176.300 -0.063 0.000 1.169 204 D CA 0.736 54.699 54.000 -0.062 0.000 0.737 204 D CB -1.011 39.757 40.800 -0.052 0.000 1.080 204 D HN 0.353 nan 8.370 nan 0.000 0.424 205 L N -0.338 120.833 121.223 -0.086 0.000 2.141 205 L HA -0.121 4.219 4.340 0.000 0.000 0.209 205 L C 2.679 179.626 176.870 0.128 0.000 1.094 205 L CA 0.745 55.570 54.840 -0.025 0.000 0.763 205 L CB -0.199 41.633 42.059 -0.378 0.000 0.908 205 L HN 0.198 nan 8.230 nan 0.000 0.437 206 L N -0.498 120.776 121.223 0.085 0.000 2.056 206 L HA -0.205 4.135 4.340 0.000 0.000 0.207 206 L C 2.544 179.456 176.870 0.070 0.000 1.078 206 L CA 1.367 56.269 54.840 0.104 0.000 0.749 206 L CB -0.455 41.623 42.059 0.031 0.000 0.901 206 L HN 0.196 nan 8.230 nan 0.000 0.433 207 K N -0.452 119.954 120.400 0.010 0.000 2.025 207 K HA -0.100 4.220 4.320 0.000 0.000 0.207 207 K C 2.116 178.676 176.600 -0.067 0.000 1.049 207 K CA 1.767 58.042 56.287 -0.020 0.000 0.933 207 K CB -0.337 32.141 32.500 -0.037 0.000 0.714 207 K HN 0.190 nan 8.250 nan 0.000 0.438 208 T N 0.625 115.096 114.554 -0.139 0.000 2.746 208 T HA -0.106 4.244 4.350 0.000 0.000 0.267 208 T C 1.081 175.479 174.700 -0.504 0.000 1.039 208 T CA 1.314 63.196 62.100 -0.362 0.000 1.142 208 T CB -0.169 68.374 68.868 -0.542 0.000 0.866 208 T HN 0.081 nan 8.240 nan 0.000 0.444 209 F N 0.709 120.680 119.950 0.035 0.000 2.641 209 F HA 0.425 4.952 4.527 0.000 0.000 0.302 209 F C 0.774 176.614 175.800 0.068 0.000 1.098 209 F CA -0.681 57.356 58.000 0.063 0.000 1.318 209 F CB -0.327 38.736 39.000 0.105 0.000 1.035 209 F HN -0.120 nan 8.300 nan 0.000 0.551 210 R N 0.867 121.445 120.500 0.130 0.000 3.264 210 R HA -0.183 4.157 4.340 0.000 0.000 0.251 210 R C -0.967 175.409 176.300 0.128 0.000 0.971 210 R CA 0.307 56.467 56.100 0.101 0.000 0.658 210 R CB -2.385 27.962 30.300 0.077 0.000 1.095 210 R HN 0.296 nan 8.270 nan 0.000 0.443 211 I N 0.954 121.614 120.570 0.151 0.000 2.330 211 I HA 0.164 4.334 4.170 0.000 0.000 0.289 211 I C 1.025 177.218 176.117 0.127 0.000 1.001 211 I CA -0.622 60.767 61.300 0.149 0.000 1.193 211 I CB 1.749 39.871 38.000 0.203 0.000 1.345 211 I HN 0.228 nan 8.210 nan 0.000 0.461 212 S N 3.399 119.162 115.700 0.104 0.000 2.593 212 S HA 0.174 4.644 4.470 0.000 0.000 0.269 212 S C 1.069 175.762 174.600 0.156 0.000 1.334 212 S CA -0.599 57.660 58.200 0.098 0.000 1.015 212 S CB 1.566 64.796 63.200 0.050 0.000 0.912 212 S HN 0.601 nan 8.310 nan 0.000 0.541 213 S N 0.829 116.634 115.700 0.175 0.000 2.399 213 S HA -0.131 4.339 4.470 0.000 0.000 0.231 213 S C 1.500 176.186 174.600 0.144 0.000 1.022 213 S CA 1.540 59.891 58.200 0.253 0.000 0.983 213 S CB -0.666 62.696 63.200 0.269 0.000 0.803 213 S HN 0.926 nan 8.310 nan 0.000 0.480 214 D N 1.114 121.558 120.400 0.073 0.000 2.078 214 D HA -0.104 4.536 4.640 0.000 0.000 0.193 214 D C 1.947 178.262 176.300 0.024 0.000 0.990 214 D CA 1.858 55.867 54.000 0.014 0.000 0.827 214 D CB -0.539 40.245 40.800 -0.026 0.000 0.975 214 D HN 0.273 nan 8.370 nan 0.000 0.451 215 T N -0.369 114.208 114.554 0.039 0.000 2.746 215 T HA -0.129 4.221 4.350 0.000 0.000 0.267 215 T C 1.661 176.410 174.700 0.082 0.000 1.039 215 T CA 1.105 63.234 62.100 0.049 0.000 1.142 215 T CB -0.631 68.257 68.868 0.034 0.000 0.866 215 T HN 0.187 nan 8.240 nan 0.000 0.444 216 F N 1.665 121.608 119.950 -0.011 0.000 2.075 216 F HA -0.035 4.492 4.527 0.000 0.000 0.297 216 F C 2.035 177.820 175.800 -0.026 0.000 1.113 216 F CA 1.017 59.007 58.000 -0.017 0.000 1.218 216 F CB -0.480 38.535 39.000 0.025 0.000 0.984 216 F HN 0.071 nan 8.300 nan 0.000 0.472 217 I N -0.618 119.919 120.570 -0.055 0.000 2.286 217 I HA -0.316 3.854 4.170 0.000 0.000 0.248 217 I C 2.179 178.143 176.117 -0.257 0.000 1.115 217 I CA 1.681 62.823 61.300 -0.263 0.000 1.392 217 I CB -0.889 36.915 38.000 -0.327 0.000 1.065 217 I HN 0.170 nan 8.210 nan 0.000 0.418 218 T N 0.031 114.503 114.554 -0.138 0.000 2.708 218 T HA -0.254 4.096 4.350 0.000 0.000 0.266 218 T C 1.772 176.401 174.700 -0.119 0.000 1.037 218 T CA 1.628 63.669 62.100 -0.098 0.000 1.146 218 T CB -0.481 68.390 68.868 0.005 0.000 0.865 218 T HN 0.370 nan 8.240 nan 0.000 0.435 219 Y N 1.528 121.701 120.300 -0.212 0.000 2.114 219 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 219 Y C 2.311 178.046 175.900 -0.275 0.000 1.143 219 Y CA 1.298 59.261 58.100 -0.229 0.000 1.135 219 Y CB -0.342 37.956 38.460 -0.270 0.000 0.980 219 Y HN -0.001 nan 8.280 nan 0.000 0.499 220 M N -0.438 118.901 119.600 -0.436 0.000 2.108 220 M HA -0.245 4.235 4.480 0.000 0.000 0.261 220 M C 2.046 178.128 176.300 -0.364 0.000 1.066 220 M CA 1.535 56.545 55.300 -0.484 0.000 1.107 220 M CB -1.003 31.251 32.600 -0.576 0.000 1.356 220 M HN 0.413 nan 8.290 nan 0.000 0.406 221 M N -0.776 118.637 119.600 -0.312 0.000 2.229 221 M HA -0.107 4.373 4.480 0.000 0.000 0.264 221 M C 1.987 178.180 176.300 -0.179 0.000 1.063 221 M CA 1.386 56.552 55.300 -0.224 0.000 1.114 221 M CB -1.483 30.979 32.600 -0.230 0.000 1.387 221 M HN 0.261 nan 8.290 nan 0.000 0.420 222 T N 1.149 115.562 114.554 -0.234 0.000 2.812 222 T HA -0.077 4.273 4.350 0.000 0.000 0.264 222 T C 1.833 176.444 174.700 -0.148 0.000 1.042 222 T CA 0.879 62.881 62.100 -0.163 0.000 1.140 222 T CB -0.258 68.482 68.868 -0.213 0.000 0.870 222 T HN 0.250 nan 8.240 nan 0.000 0.445 223 L N 1.494 122.467 121.223 -0.417 0.000 2.017 223 L HA -0.023 4.317 4.340 0.000 0.000 0.208 223 L C 2.456 179.326 176.870 -0.000 0.000 1.073 223 L CA 1.975 56.610 54.840 -0.341 0.000 0.745 223 L CB -0.542 41.181 42.059 -0.560 0.000 0.894 223 L HN 0.246 nan 8.230 nan 0.000 0.432 224 E N -0.823 119.367 120.200 -0.017 0.000 2.160 224 E HA -0.296 4.054 4.350 0.000 0.000 0.195 224 E C 1.630 178.311 176.600 0.135 0.000 0.991 224 E CA 1.507 57.960 56.400 0.087 0.000 0.810 224 E CB -0.141 29.537 29.700 -0.036 0.000 0.742 224 E HN 0.579 nan 8.360 nan 0.000 0.466 225 D N -1.234 119.207 120.400 0.069 0.000 2.348 225 D HA -0.084 4.556 4.640 0.000 0.000 0.216 225 D C 0.731 177.023 176.300 -0.013 0.000 0.970 225 D CA 0.690 54.703 54.000 0.022 0.000 0.889 225 D CB 0.090 40.871 40.800 -0.031 0.000 0.912 225 D HN 0.294 nan 8.370 nan 0.000 0.524 226 H N -1.904 117.170 119.070 0.006 0.000 2.539 226 H HA 0.189 4.745 4.556 0.000 0.000 0.269 226 H C -0.494 174.861 175.328 0.044 0.000 0.980 226 H CA 0.047 56.090 56.048 -0.008 0.000 1.152 226 H CB -0.024 29.686 29.762 -0.087 0.000 1.407 226 H HN 0.118 nan 8.280 nan 0.000 0.564 227 Y N 0.615 121.005 120.300 0.149 0.000 2.310 227 Y HA 0.146 4.696 4.550 0.000 0.000 0.326 227 Y C 0.486 176.536 175.900 0.251 0.000 1.151 227 Y CA -0.481 57.715 58.100 0.161 0.000 1.195 227 Y CB 0.629 39.109 38.460 0.034 0.000 1.210 227 Y HN 0.239 nan 8.280 nan 0.000 0.483 228 H N 1.545 120.707 119.070 0.154 0.000 2.782 228 H HA 0.069 4.625 4.556 0.000 0.000 0.285 228 H C 0.894 176.273 175.328 0.086 0.000 1.093 228 H CA 0.084 56.187 56.048 0.091 0.000 1.410 228 H CB 1.031 30.843 29.762 0.083 0.000 1.439 228 H HN 0.791 nan 8.280 nan 0.000 0.469 229 S N 2.066 117.857 115.700 0.153 0.000 2.507 229 S HA -0.168 4.302 4.470 0.000 0.000 0.235 229 S C 1.248 175.897 174.600 0.081 0.000 0.988 229 S CA 1.113 59.368 58.200 0.092 0.000 0.944 229 S CB 0.030 63.257 63.200 0.046 0.000 0.762 229 S HN 0.752 nan 8.310 nan 0.000 0.526 230 D N 0.773 121.233 120.400 0.100 0.000 2.350 230 D HA 0.068 4.708 4.640 0.000 0.000 0.213 230 D C 0.235 176.592 176.300 0.095 0.000 1.031 230 D CA -0.081 53.967 54.000 0.080 0.000 0.861 230 D CB -0.268 40.571 40.800 0.066 0.000 0.926 230 D HN 0.325 nan 8.370 nan 0.000 0.520 231 V N 1.722 121.712 119.914 0.127 0.000 2.455 231 V HA 0.306 4.426 4.120 0.000 0.000 0.273 231 V C 1.670 177.807 176.094 0.071 0.000 1.045 231 V CA -0.056 62.307 62.300 0.105 0.000 0.976 231 V CB 0.888 32.785 31.823 0.122 0.000 0.993 231 V HN 0.212 nan 8.190 nan 0.000 0.475 232 A N 4.464 127.315 122.820 0.051 0.000 1.908 232 A HA -0.209 4.111 4.320 0.000 0.000 0.218 232 A C 1.820 179.440 177.584 0.059 0.000 1.181 232 A CA 2.169 54.231 52.037 0.042 0.000 0.627 232 A CB -0.371 18.641 19.000 0.020 0.000 0.818 232 A HN 0.933 nan 8.150 nan 0.000 0.445 233 Y N -1.275 118.944 120.300 -0.135 0.000 2.569 233 Y HA 0.207 4.757 4.550 0.000 0.000 0.278 233 Y C 0.915 176.615 175.900 -0.333 0.000 1.130 233 Y CA 0.493 58.444 58.100 -0.247 0.000 1.280 233 Y CB 0.156 38.315 38.460 -0.501 0.000 1.379 233 Y HN 0.367 nan 8.280 nan 0.000 0.508 234 H N 2.045 120.993 119.070 -0.202 0.000 3.319 234 H HA 0.161 4.717 4.556 0.000 0.000 0.213 234 H C -0.641 174.651 175.328 -0.059 0.000 1.782 234 H CA 0.008 55.878 56.048 -0.296 0.000 1.339 234 H CB -1.106 28.258 29.762 -0.664 0.000 1.651 234 H HN 0.411 nan 8.280 nan 0.000 0.622 235 N N -1.733 116.976 118.700 0.014 0.000 2.813 235 N HA 0.096 4.836 4.740 0.000 0.000 0.320 235 N C 1.153 176.561 175.510 -0.171 0.000 1.315 235 N CA -0.354 52.750 53.050 0.091 0.000 0.871 235 N CB 0.408 38.924 38.487 0.049 0.000 1.241 235 N HN 0.043 nan 8.380 nan 0.000 0.602 236 S N -1.112 114.417 115.700 -0.284 0.000 2.474 236 S HA -0.098 4.372 4.470 0.000 0.000 0.235 236 S C 1.477 175.837 174.600 -0.400 0.000 0.997 236 S CA 0.351 58.172 58.200 -0.632 0.000 0.949 236 S CB -0.511 62.472 63.200 -0.362 0.000 0.766 236 S HN 0.481 nan 8.310 nan 0.000 0.517 237 L N 1.698 122.791 121.223 -0.218 0.000 2.109 237 L HA 0.064 4.404 4.340 0.000 0.000 0.207 237 L C 2.400 179.206 176.870 -0.107 0.000 1.086 237 L CA 2.199 56.952 54.840 -0.145 0.000 0.760 237 L CB -1.096 40.910 42.059 -0.088 0.000 0.910 237 L HN 0.564 nan 8.230 nan 0.000 0.437 238 H N -0.537 118.363 119.070 -0.283 0.000 2.357 238 H HA 0.024 4.580 4.556 0.000 0.000 0.301 238 H C 2.001 177.081 175.328 -0.413 0.000 1.082 238 H CA 1.583 57.313 56.048 -0.530 0.000 1.342 238 H CB -0.085 29.188 29.762 -0.816 0.000 1.389 238 H HN 0.345 nan 8.280 nan 0.000 0.511 239 A N 0.959 123.419 122.820 -0.599 0.000 1.933 239 A HA -0.016 4.304 4.320 0.000 0.000 0.218 239 A C 2.611 179.963 177.584 -0.386 0.000 1.175 239 A CA 1.593 53.300 52.037 -0.550 0.000 0.628 239 A CB -1.293 17.242 19.000 -0.775 0.000 0.814 239 A HN 0.632 nan 8.150 nan 0.000 0.444 240 A N 0.067 122.680 122.820 -0.345 0.000 1.902 240 A HA -0.181 4.139 4.320 0.000 0.000 0.217 240 A C 1.841 179.304 177.584 -0.202 0.000 1.181 240 A CA 2.138 54.045 52.037 -0.216 0.000 0.623 240 A CB -0.686 18.206 19.000 -0.179 0.000 0.818 240 A HN 0.556 nan 8.150 nan 0.000 0.443 241 D N -0.392 119.851 120.400 -0.262 0.000 2.097 241 D HA -0.133 4.507 4.640 0.000 0.000 0.195 241 D C 1.765 177.876 176.300 -0.315 0.000 0.989 241 D CA 1.741 55.580 54.000 -0.269 0.000 0.827 241 D CB -0.147 40.443 40.800 -0.350 0.000 0.966 241 D HN 0.137 nan 8.370 nan 0.000 0.456 242 V N 0.653 120.323 119.914 -0.406 0.000 2.407 242 V HA -0.182 3.938 4.120 0.000 0.000 0.248 242 V C 2.548 178.533 176.094 -0.183 0.000 1.055 242 V CA 1.719 63.818 62.300 -0.335 0.000 1.049 242 V CB -0.919 30.651 31.823 -0.421 0.000 0.662 242 V HN 0.359 nan 8.190 nan 0.000 0.455 243 A N -0.854 121.888 122.820 -0.130 0.000 1.898 243 A HA -0.240 4.080 4.320 0.000 0.000 0.216 243 A C 2.266 179.873 177.584 0.038 0.000 1.181 243 A CA 1.727 53.755 52.037 -0.016 0.000 0.620 243 A CB -0.508 18.503 19.000 0.019 0.000 0.819 243 A HN 0.482 nan 8.150 nan 0.000 0.442 244 Q N 0.203 120.000 119.800 -0.004 0.000 2.119 244 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 244 Q C 2.181 178.230 176.000 0.080 0.000 0.972 244 Q CA 1.864 57.701 55.803 0.056 0.000 0.847 244 Q CB -0.219 28.514 28.738 -0.010 0.000 0.903 244 Q HN 0.581 nan 8.270 nan 0.000 0.433 245 S N -0.079 115.587 115.700 -0.057 0.000 2.368 245 S HA -0.086 4.384 4.470 0.000 0.000 0.224 245 S C 1.942 176.626 174.600 0.139 0.000 1.029 245 S CA 1.545 59.702 58.200 -0.072 0.000 0.988 245 S CB -0.282 62.745 63.200 -0.287 0.000 0.838 245 S HN 0.456 nan 8.310 nan 0.000 0.462 246 T N 0.648 115.242 114.554 0.067 0.000 2.788 246 T HA -0.139 4.211 4.350 0.000 0.000 0.268 246 T C 1.706 176.481 174.700 0.125 0.000 1.044 246 T CA 1.701 63.840 62.100 0.065 0.000 1.139 246 T CB -0.411 68.467 68.868 0.016 0.000 0.867 246 T HN 0.617 nan 8.240 nan 0.000 0.454 247 H N 0.972 120.087 119.070 0.075 0.000 2.353 247 H HA -0.009 4.547 4.556 0.000 0.000 0.300 247 H C 1.931 177.334 175.328 0.125 0.000 1.090 247 H CA 1.415 57.516 56.048 0.088 0.000 1.327 247 H CB -0.538 29.274 29.762 0.083 0.000 1.383 247 H HN 0.151 nan 8.280 nan 0.000 0.508 248 V N 0.680 120.596 119.914 0.003 0.000 2.323 248 V HA -0.197 3.923 4.120 0.000 0.000 0.244 248 V C 2.742 178.892 176.094 0.093 0.000 1.041 248 V CA 1.655 63.969 62.300 0.024 0.000 1.025 248 V CB -0.633 31.388 31.823 0.329 0.000 0.656 248 V HN 0.405 nan 8.190 nan 0.000 0.451 249 L N -0.596 120.745 121.223 0.196 0.000 2.079 249 L HA -0.197 4.143 4.340 0.000 0.000 0.210 249 L C 2.372 179.357 176.870 0.192 0.000 1.081 249 L CA 1.443 56.402 54.840 0.199 0.000 0.752 249 L CB -0.524 41.616 42.059 0.135 0.000 0.896 249 L HN 0.315 nan 8.230 nan 0.000 0.433 250 L N -1.075 120.216 121.223 0.115 0.000 2.265 250 L HA -0.146 4.194 4.340 0.000 0.000 0.215 250 L C 1.977 178.922 176.870 0.125 0.000 1.117 250 L CA 0.704 55.622 54.840 0.130 0.000 0.782 250 L CB -0.189 41.911 42.059 0.068 0.000 0.914 250 L HN 0.133 nan 8.230 nan 0.000 0.441 251 S N -1.725 114.002 115.700 0.045 0.000 2.597 251 S HA 0.020 4.490 4.470 0.000 0.000 0.224 251 S C 0.779 175.408 174.600 0.048 0.000 0.955 251 S CA -0.085 58.129 58.200 0.023 0.000 0.933 251 S CB -0.033 63.131 63.200 -0.060 0.000 0.788 251 S HN 0.272 nan 8.310 nan 0.000 0.488 252 T N 3.421 118.031 114.554 0.094 0.000 2.902 252 T HA 0.108 4.458 4.350 0.000 0.000 0.301 252 T C -1.622 173.104 174.700 0.043 0.000 1.012 252 T CA -1.457 60.692 62.100 0.081 0.000 1.151 252 T CB 0.693 69.651 68.868 0.150 0.000 0.946 252 T HN 0.021 nan 8.240 nan 0.000 0.542 253 P HA -0.179 nan 4.420 nan 0.000 0.217 253 P C 1.276 178.562 177.300 -0.025 0.000 1.162 253 P CA 1.635 64.730 63.100 -0.007 0.000 0.901 253 P CB -0.031 31.660 31.700 -0.015 0.000 0.793 254 A N -1.474 121.321 122.820 -0.041 0.000 2.131 254 A HA -0.136 4.184 4.320 0.000 0.000 0.220 254 A C 1.852 179.386 177.584 -0.084 0.000 1.158 254 A CA 1.384 53.374 52.037 -0.077 0.000 0.665 254 A CB -1.349 17.578 19.000 -0.121 0.000 0.795 254 A HN 0.211 nan 8.150 nan 0.000 0.460 255 L N -0.855 120.344 121.223 -0.039 0.000 2.857 255 L HA 0.168 4.508 4.340 0.000 0.000 0.249 255 L C 0.015 176.857 176.870 -0.047 0.000 1.172 255 L CA -0.475 54.336 54.840 -0.049 0.000 0.980 255 L CB -0.004 42.115 42.059 0.100 0.000 1.299 255 L HN 0.198 nan 8.230 nan 0.000 0.535 256 D N 1.049 121.431 120.400 -0.030 0.000 2.533 256 D HA 0.171 4.811 4.640 0.000 0.000 0.236 256 D C 1.284 177.554 176.300 -0.050 0.000 1.137 256 D CA 1.097 55.085 54.000 -0.019 0.000 0.867 256 D CB 0.833 41.622 40.800 -0.018 0.000 1.170 256 D HN 0.289 nan 8.370 nan 0.000 0.474 257 A N 2.174 124.978 122.820 -0.027 0.000 2.910 257 A HA -0.252 4.068 4.320 0.000 0.000 0.267 257 A C 1.662 179.188 177.584 -0.096 0.000 1.310 257 A CA 1.328 53.342 52.037 -0.038 0.000 0.934 257 A CB -1.961 17.016 19.000 -0.037 0.000 1.057 257 A HN 0.444 nan 8.150 nan 0.000 0.742 258 V N -1.824 117.971 119.914 -0.199 0.000 2.407 258 V HA 0.072 4.192 4.120 0.000 0.000 0.245 258 V C 1.228 177.048 176.094 -0.457 0.000 1.041 258 V CA 1.810 63.859 62.300 -0.418 0.000 1.040 258 V CB -0.458 30.925 31.823 -0.734 0.000 0.671 258 V HN 0.520 nan 8.190 nan 0.000 0.455 259 F N 0.773 120.738 119.950 0.025 0.000 2.397 259 F HA 0.489 5.016 4.527 0.000 0.000 0.331 259 F C 1.030 176.859 175.800 0.047 0.000 1.090 259 F CA -1.019 57.004 58.000 0.039 0.000 1.065 259 F CB 0.683 39.712 39.000 0.047 0.000 1.184 259 F HN -0.030 nan 8.300 nan 0.000 0.499 260 T N -2.333 112.380 114.554 0.266 0.000 2.754 260 T HA 0.120 4.470 4.350 0.000 0.000 0.286 260 T C 0.746 175.565 174.700 0.199 0.000 0.997 260 T CA -0.662 61.547 62.100 0.182 0.000 0.982 260 T CB 0.731 69.698 68.868 0.165 0.000 1.027 260 T HN 0.501 nan 8.240 nan 0.000 0.529 261 D N -0.227 120.286 120.400 0.187 0.000 2.144 261 D HA -0.051 4.589 4.640 0.000 0.000 0.200 261 D C 1.918 178.442 176.300 0.373 0.000 0.978 261 D CA 0.647 54.797 54.000 0.249 0.000 0.833 261 D CB -0.229 40.675 40.800 0.172 0.000 0.961 261 D HN 0.389 nan 8.370 nan 0.000 0.470 262 L N 1.286 122.734 121.223 0.375 0.000 2.141 262 L HA -0.111 4.229 4.340 0.000 0.000 0.209 262 L C 1.886 178.783 176.870 0.045 0.000 1.094 262 L CA 1.582 56.522 54.840 0.167 0.000 0.763 262 L CB -0.192 41.961 42.059 0.156 0.000 0.908 262 L HN -0.070 nan 8.230 nan 0.000 0.437 263 E N -0.644 119.621 120.200 0.107 0.000 2.152 263 E HA -0.152 4.198 4.350 0.000 0.000 0.192 263 E C 2.259 178.849 176.600 -0.016 0.000 0.983 263 E CA 1.222 57.657 56.400 0.058 0.000 0.818 263 E CB -0.086 29.696 29.700 0.136 0.000 0.758 263 E HN 0.538 nan 8.360 nan 0.000 0.467 264 I N 0.817 121.409 120.570 0.036 0.000 2.252 264 I HA -0.221 3.949 4.170 0.000 0.000 0.245 264 I C 2.383 178.497 176.117 -0.004 0.000 1.102 264 I CA 0.430 61.735 61.300 0.009 0.000 1.385 264 I CB -0.040 38.000 38.000 0.067 0.000 1.064 264 I HN 0.137 nan 8.210 nan 0.000 0.414 265 L N 1.262 122.472 121.223 -0.021 0.000 2.017 265 L HA -0.140 4.201 4.340 0.000 0.000 0.208 265 L C 2.568 179.471 176.870 0.055 0.000 1.073 265 L CA 2.180 56.978 54.840 -0.071 0.000 0.745 265 L CB -0.797 41.066 42.059 -0.327 0.000 0.894 265 L HN 0.171 nan 8.230 nan 0.000 0.432 266 A N -0.344 122.477 122.820 0.002 0.000 1.908 266 A HA -0.138 4.182 4.320 0.000 0.000 0.218 266 A C 2.449 180.117 177.584 0.140 0.000 1.181 266 A CA 2.051 54.134 52.037 0.075 0.000 0.627 266 A CB -1.253 17.762 19.000 0.024 0.000 0.818 266 A HN 0.614 nan 8.150 nan 0.000 0.445 267 A N -0.295 122.556 122.820 0.053 0.000 1.930 267 A HA -0.007 4.313 4.320 0.000 0.000 0.217 267 A C 2.111 179.746 177.584 0.085 0.000 1.175 267 A CA 1.435 53.487 52.037 0.024 0.000 0.627 267 A CB -0.532 18.419 19.000 -0.082 0.000 0.815 267 A HN 0.503 nan 8.150 nan 0.000 0.443 268 I N -2.017 118.640 120.570 0.144 0.000 2.286 268 I HA -0.162 4.008 4.170 0.000 0.000 0.245 268 I C 2.332 178.632 176.117 0.305 0.000 1.104 268 I CA 1.211 62.641 61.300 0.217 0.000 1.397 268 I CB -0.342 37.816 38.000 0.263 0.000 1.072 268 I HN 0.408 nan 8.210 nan 0.000 0.417 269 F N 2.154 122.243 119.950 0.232 0.000 2.102 269 F HA -0.210 4.317 4.527 0.000 0.000 0.298 269 F C 2.519 178.408 175.800 0.148 0.000 1.105 269 F CA 1.359 59.502 58.000 0.237 0.000 1.239 269 F CB -0.466 38.694 39.000 0.268 0.000 0.991 269 F HN -0.002 nan 8.300 nan 0.000 0.474 270 A N 0.530 123.424 122.820 0.123 0.000 1.917 270 A HA -0.151 4.169 4.320 0.000 0.000 0.219 270 A C 2.442 180.023 177.584 -0.004 0.000 1.182 270 A CA 2.193 54.239 52.037 0.016 0.000 0.633 270 A CB -1.652 17.403 19.000 0.092 0.000 0.819 270 A HN 0.539 nan 8.150 nan 0.000 0.448 271 A N -0.355 122.474 122.820 0.015 0.000 1.902 271 A HA 0.166 4.486 4.320 0.000 0.000 0.217 271 A C 2.500 180.143 177.584 0.099 0.000 1.181 271 A CA 2.112 54.153 52.037 0.005 0.000 0.623 271 A CB -0.973 18.009 19.000 -0.031 0.000 0.818 271 A HN 1.096 nan 8.150 nan 0.000 0.443 272 A N 0.381 123.210 122.820 0.014 0.000 1.930 272 A HA -0.025 4.295 4.320 0.000 0.000 0.217 272 A C 2.046 179.618 177.584 -0.021 0.000 1.175 272 A CA 1.503 53.526 52.037 -0.024 0.000 0.627 272 A CB -0.656 18.341 19.000 -0.005 0.000 0.815 272 A HN 1.045 nan 8.150 nan 0.000 0.443 273 I N -3.117 117.350 120.570 -0.172 0.000 3.860 273 I HA 0.033 4.203 4.170 0.000 0.000 0.319 273 I C 1.952 177.991 176.117 -0.130 0.000 1.279 273 I CA 0.791 61.978 61.300 -0.188 0.000 1.220 273 I CB -0.571 37.150 38.000 -0.465 0.000 1.027 273 I HN 0.494 nan 8.210 nan 0.000 0.428 274 H N 0.735 119.745 119.070 -0.100 0.000 2.518 274 H HA -0.146 4.410 4.556 0.000 0.000 0.294 274 H C 0.078 175.233 175.328 -0.289 0.000 1.083 274 H CA 1.556 57.552 56.048 -0.086 0.000 1.264 274 H CB -0.240 29.506 29.762 -0.027 0.000 1.370 274 H HN 0.423 nan 8.280 nan 0.000 0.560 275 D N 0.962 120.809 120.400 -0.921 0.000 2.582 275 D HA 0.113 4.753 4.640 0.000 0.000 0.246 275 D C -0.185 175.584 176.300 -0.886 0.000 1.334 275 D CA -0.281 53.055 54.000 -1.107 0.000 0.805 275 D CB 0.817 41.362 40.800 -0.425 0.000 1.087 275 D HN 0.126 nan 8.370 nan 0.000 0.499 276 V N 1.504 120.875 119.914 -0.905 0.000 2.599 276 V HA 0.013 4.133 4.120 0.000 0.000 0.300 276 V C 0.595 176.455 176.094 -0.390 0.000 1.034 276 V CA 0.742 62.356 62.300 -1.144 0.000 1.115 276 V CB 0.756 32.141 31.823 -0.729 0.000 0.934 276 V HN 0.358 nan 8.190 nan 0.000 0.485 277 D N 3.313 123.504 120.400 -0.349 0.000 2.907 277 D HA -0.214 4.427 4.640 0.000 0.000 0.226 277 D C 0.049 176.296 176.300 -0.089 0.000 1.141 277 D CA 1.200 55.201 54.000 0.001 0.000 0.779 277 D CB -1.527 39.367 40.800 0.158 0.000 1.095 277 D HN 0.889 nan 8.370 nan 0.000 0.430 278 H N 0.171 119.074 119.070 -0.278 0.000 2.848 278 H HA 0.189 4.745 4.556 0.000 0.000 0.317 278 H C -1.524 173.519 175.328 -0.475 0.000 1.046 278 H CA -0.584 55.364 56.048 -0.166 0.000 1.470 278 H CB 1.352 31.053 29.762 -0.102 0.000 1.483 278 H HN 0.113 nan 8.280 nan 0.000 0.548 279 P HA 0.066 nan 4.420 nan 0.000 0.245 279 P C 0.625 177.948 177.300 0.037 0.000 1.212 279 P CA 1.141 64.174 63.100 -0.112 0.000 0.774 279 P CB 0.483 32.133 31.700 -0.083 0.000 0.999 280 G N -0.213 108.760 108.800 0.288 0.000 2.143 280 G HA2 -0.162 3.798 3.960 0.000 0.000 0.249 280 G HA3 -0.162 3.798 3.960 0.000 0.000 0.249 280 G C 0.038 174.974 174.900 0.061 0.000 0.981 280 G CA 0.104 45.313 45.100 0.183 0.000 0.665 280 G HN 0.578 nan 8.290 nan 0.000 0.528 281 V N -2.331 117.581 119.914 -0.004 0.000 3.078 281 V HA 0.959 5.079 4.120 0.000 0.000 0.311 281 V C 0.518 176.599 176.094 -0.021 0.000 1.138 281 V CA -0.104 62.103 62.300 -0.156 0.000 1.007 281 V CB 1.523 32.958 31.823 -0.647 0.000 1.045 281 V HN 1.452 nan 8.190 nan 0.000 0.432 282 S N 1.356 117.094 115.700 0.063 0.000 2.624 282 S HA 0.295 4.765 4.470 0.000 0.000 0.263 282 S C 0.767 175.424 174.600 0.094 0.000 1.287 282 S CA -0.096 58.169 58.200 0.107 0.000 0.990 282 S CB 0.593 63.886 63.200 0.154 0.000 0.950 282 S HN 0.815 nan 8.310 nan 0.000 0.561 283 N N 0.772 119.511 118.700 0.065 0.000 2.104 283 N HA -0.151 4.590 4.740 0.000 0.000 0.190 283 N C 1.713 177.274 175.510 0.086 0.000 1.024 283 N CA 1.526 54.606 53.050 0.050 0.000 0.853 283 N CB -0.752 37.758 38.487 0.038 0.000 1.008 283 N HN 0.747 nan 8.380 nan 0.000 0.424 284 Q N 0.149 120.010 119.800 0.102 0.000 2.124 284 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 284 Q C 1.795 177.866 176.000 0.118 0.000 0.977 284 Q CA 1.047 56.904 55.803 0.091 0.000 0.850 284 Q CB -0.540 28.247 28.738 0.081 0.000 0.901 284 Q HN 0.382 nan 8.270 nan 0.000 0.429 285 F N -0.211 119.749 119.950 0.017 0.000 2.134 285 F HA -0.133 4.394 4.527 0.000 0.000 0.299 285 F C 1.494 177.297 175.800 0.005 0.000 1.097 285 F CA 1.283 59.293 58.000 0.017 0.000 1.264 285 F CB -0.137 38.882 39.000 0.031 0.000 1.001 285 F HN 0.092 nan 8.300 nan 0.000 0.479 286 L N -0.252 121.146 121.223 0.293 0.000 2.093 286 L HA -0.211 4.129 4.340 0.000 0.000 0.208 286 L C 2.420 179.312 176.870 0.036 0.000 1.085 286 L CA 1.216 56.153 54.840 0.160 0.000 0.755 286 L CB -0.648 41.471 42.059 0.099 0.000 0.904 286 L HN 0.186 nan 8.230 nan 0.000 0.435 287 I N -0.068 120.518 120.570 0.027 0.000 2.252 287 I HA -0.237 3.933 4.170 0.000 0.000 0.245 287 I C 1.976 178.068 176.117 -0.041 0.000 1.102 287 I CA 1.005 62.304 61.300 -0.001 0.000 1.385 287 I CB -0.323 37.685 38.000 0.013 0.000 1.064 287 I HN 0.305 nan 8.210 nan 0.000 0.414 288 N N 0.249 118.902 118.700 -0.078 0.000 2.396 288 N HA -0.101 4.639 4.740 0.000 0.000 0.180 288 N C 1.642 177.048 175.510 -0.174 0.000 1.028 288 N CA 1.647 54.622 53.050 -0.124 0.000 0.893 288 N CB -0.405 37.990 38.487 -0.152 0.000 0.967 288 N HN 0.448 nan 8.380 nan 0.000 0.440 289 T N -2.712 111.714 114.554 -0.213 0.000 3.086 289 T HA 0.134 4.484 4.350 0.000 0.000 0.250 289 T C 0.215 174.859 174.700 -0.094 0.000 1.074 289 T CA -0.391 61.591 62.100 -0.197 0.000 0.988 289 T CB 0.002 68.712 68.868 -0.262 0.000 0.988 289 T HN -0.054 nan 8.240 nan 0.000 0.530 290 N N 1.361 120.020 118.700 -0.068 0.000 2.754 290 N HA -0.148 4.592 4.740 0.000 0.000 0.248 290 N C 0.004 175.497 175.510 -0.028 0.000 1.093 290 N CA 0.925 53.951 53.050 -0.041 0.000 0.699 290 N CB -2.014 36.450 38.487 -0.039 0.000 1.016 290 N HN 0.700 nan 8.380 nan 0.000 0.552 291 S N -0.322 115.366 115.700 -0.019 0.000 2.558 291 S HA -0.045 4.426 4.470 0.000 0.000 0.287 291 S C 1.511 176.099 174.600 -0.020 0.000 1.321 291 S CA 0.483 58.680 58.200 -0.005 0.000 1.048 291 S CB 0.949 64.160 63.200 0.019 0.000 0.844 291 S HN 0.411 nan 8.310 nan 0.000 0.512 292 E N 2.610 122.793 120.200 -0.029 0.000 2.153 292 E HA -0.157 4.193 4.350 0.000 0.000 0.194 292 E C 1.703 178.261 176.600 -0.069 0.000 0.988 292 E CA 0.955 57.327 56.400 -0.047 0.000 0.811 292 E CB -0.136 29.536 29.700 -0.046 0.000 0.746 292 E HN 0.686 nan 8.360 nan 0.000 0.466 293 L N 0.917 122.101 121.223 -0.066 0.000 2.056 293 L HA -0.055 4.285 4.340 0.000 0.000 0.207 293 L C 2.348 179.229 176.870 0.019 0.000 1.078 293 L CA 2.069 56.874 54.840 -0.059 0.000 0.749 293 L CB -0.881 41.118 42.059 -0.101 0.000 0.901 293 L HN 0.217 nan 8.230 nan 0.000 0.433 294 A N -1.109 121.722 122.820 0.017 0.000 1.902 294 A HA -0.168 4.152 4.320 0.000 0.000 0.217 294 A C 2.102 179.697 177.584 0.018 0.000 1.181 294 A CA 1.741 53.802 52.037 0.041 0.000 0.623 294 A CB -0.723 18.290 19.000 0.022 0.000 0.818 294 A HN 0.384 nan 8.150 nan 0.000 0.443 295 L N -1.028 120.182 121.223 -0.023 0.000 2.093 295 L HA -0.079 4.261 4.340 0.000 0.000 0.208 295 L C 2.618 179.439 176.870 -0.080 0.000 1.085 295 L CA 2.044 56.860 54.840 -0.040 0.000 0.755 295 L CB -0.661 41.371 42.059 -0.045 0.000 0.904 295 L HN 0.579 nan 8.230 nan 0.000 0.435 296 M N -1.969 117.538 119.600 -0.156 0.000 2.175 296 M HA -0.216 4.264 4.480 0.000 0.000 0.264 296 M C 1.076 177.144 176.300 -0.387 0.000 1.063 296 M CA 1.740 56.845 55.300 -0.325 0.000 1.119 296 M CB 0.035 32.322 32.600 -0.523 0.000 1.377 296 M HN 0.171 nan 8.290 nan 0.000 0.415 297 Y N 1.134 121.427 120.300 -0.013 0.000 2.571 297 Y HA 0.262 4.812 4.550 0.000 0.000 0.275 297 Y C 0.307 176.205 175.900 -0.004 0.000 1.179 297 Y CA -0.666 57.431 58.100 -0.005 0.000 1.242 297 Y CB -0.535 37.920 38.460 -0.008 0.000 1.126 297 Y HN 0.362 nan 8.280 nan 0.000 0.524 298 N N 1.347 120.099 118.700 0.087 0.000 2.716 298 N HA -0.252 4.488 4.740 0.000 0.000 0.250 298 N C -0.538 175.011 175.510 0.064 0.000 1.033 298 N CA 1.383 54.468 53.050 0.058 0.000 0.727 298 N CB -1.023 37.495 38.487 0.051 0.000 0.950 298 N HN 0.499 nan 8.380 nan 0.000 0.541 299 D N -1.945 118.497 120.400 0.070 0.000 3.067 299 D HA -0.186 4.454 4.640 0.000 0.000 0.216 299 D C -0.139 176.193 176.300 0.054 0.000 1.162 299 D CA 1.345 55.378 54.000 0.055 0.000 0.960 299 D CB -0.516 40.305 40.800 0.034 0.000 1.129 299 D HN 0.503 nan 8.370 nan 0.000 0.408 300 E N 0.025 120.265 120.200 0.067 0.000 2.134 300 E HA 0.332 4.682 4.350 0.000 0.000 0.278 300 E C 0.194 176.804 176.600 0.017 0.000 0.959 300 E CA -0.354 56.073 56.400 0.045 0.000 0.783 300 E CB 1.262 30.992 29.700 0.049 0.000 1.095 300 E HN 0.029 nan 8.360 nan 0.000 0.399 301 S N 1.472 117.175 115.700 0.004 0.000 3.410 301 S HA -0.170 4.300 4.470 0.000 0.000 0.369 301 S C 1.555 176.092 174.600 -0.104 0.000 0.961 301 S CA 0.421 58.605 58.200 -0.027 0.000 1.248 301 S CB -1.299 61.885 63.200 -0.027 0.000 0.914 301 S HN 0.437 nan 8.310 nan 0.000 0.497 302 V N 0.751 120.626 119.914 -0.066 0.000 2.219 302 V HA -0.278 3.842 4.120 0.000 0.000 0.248 302 V C 2.277 178.241 176.094 -0.216 0.000 1.053 302 V CA 2.537 64.787 62.300 -0.083 0.000 1.009 302 V CB -0.522 31.308 31.823 0.012 0.000 0.636 302 V HN 0.693 nan 8.190 nan 0.000 0.445 303 L N -0.581 120.510 121.223 -0.220 0.000 2.046 303 L HA -0.191 4.149 4.340 0.000 0.000 0.208 303 L C 2.650 179.128 176.870 -0.653 0.000 1.077 303 L CA 1.566 56.142 54.840 -0.439 0.000 0.747 303 L CB -0.605 41.215 42.059 -0.398 0.000 0.896 303 L HN 0.351 nan 8.230 nan 0.000 0.432 304 E N -0.044 120.008 120.200 -0.246 0.000 2.110 304 E HA -0.186 4.165 4.350 0.000 0.000 0.193 304 E C 1.974 178.494 176.600 -0.133 0.000 0.988 304 E CA 0.905 57.292 56.400 -0.020 0.000 0.804 304 E CB -0.202 29.541 29.700 0.072 0.000 0.745 304 E HN 0.346 nan 8.360 nan 0.000 0.458 305 N N -0.204 118.305 118.700 -0.319 0.000 2.188 305 N HA -0.160 4.580 4.740 0.000 0.000 0.184 305 N C 1.746 177.008 175.510 -0.413 0.000 1.018 305 N CA 1.077 53.843 53.050 -0.475 0.000 0.858 305 N CB -0.168 37.702 38.487 -1.029 0.000 0.989 305 N HN 0.258 nan 8.380 nan 0.000 0.426 306 H N 0.774 119.528 119.070 -0.525 0.000 2.389 306 H HA -0.025 4.531 4.556 0.000 0.000 0.299 306 H C 1.771 177.025 175.328 -0.123 0.000 1.081 306 H CA 1.653 57.567 56.048 -0.222 0.000 1.345 306 H CB -0.117 29.523 29.762 -0.203 0.000 1.393 306 H HN 0.276 nan 8.280 nan 0.000 0.520 307 H N -0.012 118.963 119.070 -0.158 0.000 2.352 307 H HA -0.112 4.444 4.556 0.000 0.000 0.299 307 H C 2.582 177.833 175.328 -0.129 0.000 1.097 307 H CA 1.497 57.423 56.048 -0.203 0.000 1.311 307 H CB -0.497 29.199 29.762 -0.111 0.000 1.377 307 H HN 0.355 nan 8.280 nan 0.000 0.504 308 L N 0.096 121.379 121.223 0.100 0.000 2.027 308 L HA -0.123 4.217 4.340 0.000 0.000 0.206 308 L C 2.885 179.926 176.870 0.285 0.000 1.074 308 L CA 0.980 55.952 54.840 0.220 0.000 0.745 308 L CB -0.497 41.702 42.059 0.234 0.000 0.898 308 L HN 0.217 nan 8.230 nan 0.000 0.433 309 A N -0.466 122.446 122.820 0.153 0.000 1.908 309 A HA -0.163 4.157 4.320 0.000 0.000 0.218 309 A C 2.304 179.960 177.584 0.120 0.000 1.181 309 A CA 1.943 54.088 52.037 0.180 0.000 0.627 309 A CB -0.821 18.305 19.000 0.210 0.000 0.818 309 A HN 0.213 nan 8.150 nan 0.000 0.445 310 V N -0.191 119.692 119.914 -0.052 0.000 2.307 310 V HA -0.132 3.988 4.120 0.000 0.000 0.245 310 V C 2.846 178.908 176.094 -0.053 0.000 1.045 310 V CA 1.813 64.043 62.300 -0.116 0.000 1.024 310 V CB -1.522 30.126 31.823 -0.292 0.000 0.651 310 V HN 0.603 nan 8.190 nan 0.000 0.449 311 G N -0.521 108.256 108.800 -0.040 0.000 2.476 311 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 311 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 311 G C 1.472 176.431 174.900 0.098 0.000 1.164 311 G CA 1.055 46.132 45.100 -0.039 0.000 0.768 311 G HN 0.467 nan 8.290 nan 0.000 0.560 312 F N 0.712 120.802 119.950 0.234 0.000 2.234 312 F HA 0.173 4.701 4.527 0.000 0.000 0.296 312 F C 2.488 178.386 175.800 0.164 0.000 1.089 312 F CA 1.234 59.382 58.000 0.247 0.000 1.343 312 F CB -0.051 39.068 39.000 0.197 0.000 1.040 312 F HN 0.031 nan 8.300 nan 0.000 0.498 313 K N 1.132 121.695 120.400 0.271 0.000 2.097 313 K HA -0.102 4.218 4.320 0.000 0.000 0.206 313 K C 1.746 178.412 176.600 0.111 0.000 1.049 313 K CA 1.411 57.793 56.287 0.159 0.000 0.933 313 K CB -0.682 31.876 32.500 0.098 0.000 0.717 313 K HN 0.264 nan 8.250 nan 0.000 0.442 314 L N 0.556 121.827 121.223 0.079 0.000 2.450 314 L HA -0.092 4.248 4.340 0.000 0.000 0.224 314 L C 1.878 178.862 176.870 0.190 0.000 1.149 314 L CA 0.475 55.337 54.840 0.036 0.000 0.816 314 L CB -0.334 41.639 42.059 -0.144 0.000 0.932 314 L HN 0.173 nan 8.230 nan 0.000 0.449 315 L N -0.802 120.567 121.223 0.244 0.000 2.275 315 L HA -0.186 4.154 4.340 0.000 0.000 0.215 315 L C 2.232 179.166 176.870 0.106 0.000 1.119 315 L CA 0.944 55.873 54.840 0.148 0.000 0.790 315 L CB -0.300 41.799 42.059 0.067 0.000 0.919 315 L HN 0.353 nan 8.230 nan 0.000 0.443 316 Q N -0.428 119.435 119.800 0.105 0.000 2.451 316 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 316 Q C 0.271 176.305 176.000 0.056 0.000 0.947 316 Q CA 0.144 55.993 55.803 0.077 0.000 0.937 316 Q CB 0.263 29.046 28.738 0.074 0.000 1.025 316 Q HN 0.516 nan 8.270 nan 0.000 0.511 317 E N 1.183 121.415 120.200 0.052 0.000 2.391 317 E HA 0.012 4.362 4.350 0.000 0.000 0.255 317 E C -0.283 176.331 176.600 0.022 0.000 1.187 317 E CA -0.384 56.031 56.400 0.024 0.000 0.941 317 E CB 0.488 30.192 29.700 0.007 0.000 1.010 317 E HN -0.040 nan 8.360 nan 0.000 0.458 318 E N 0.797 120.982 120.200 -0.024 0.000 2.585 318 E HA -0.144 4.206 4.350 0.000 0.000 0.252 318 E C -0.804 175.789 176.600 -0.011 0.000 0.981 318 E CA 0.964 57.311 56.400 -0.088 0.000 0.943 318 E CB -0.517 29.059 29.700 -0.206 0.000 0.923 318 E HN 0.579 nan 8.360 nan 0.000 0.486 319 H N 1.732 120.807 119.070 0.009 0.000 2.862 319 H HA -0.225 4.332 4.556 0.000 0.000 0.290 319 H C 0.105 175.441 175.328 0.012 0.000 1.211 319 H CA 0.263 56.316 56.048 0.008 0.000 1.140 319 H CB -1.667 28.094 29.762 -0.001 0.000 1.341 319 H HN 0.489 nan 8.280 nan 0.000 0.392 320 C N -0.161 119.221 119.300 0.136 0.000 3.183 320 C HA 0.041 4.501 4.460 0.000 0.000 0.285 320 C C 1.143 176.147 174.990 0.023 0.000 1.313 320 C CA -0.205 58.891 59.018 0.129 0.000 1.711 320 C CB -0.012 27.833 27.740 0.175 0.000 2.135 320 C HN 0.493 nan 8.230 nan 0.000 0.651 321 D N 2.048 122.440 120.400 -0.013 0.000 2.470 321 D HA 0.121 4.761 4.640 0.000 0.000 0.226 321 D C 1.309 177.490 176.300 -0.198 0.000 1.196 321 D CA -0.140 53.795 54.000 -0.108 0.000 0.979 321 D CB -0.051 40.744 40.800 -0.008 0.000 1.059 321 D HN 0.592 nan 8.370 nan 0.000 0.515 322 I N -0.958 119.325 120.570 -0.478 0.000 3.001 322 I HA -0.021 4.149 4.170 0.000 0.000 0.268 322 I C 0.389 176.265 176.117 -0.401 0.000 1.267 322 I CA 0.556 61.577 61.300 -0.464 0.000 1.472 322 I CB -0.272 37.342 38.000 -0.643 0.000 1.089 322 I HN 0.019 nan 8.210 nan 0.000 0.468 323 F N 0.637 120.508 119.950 -0.132 0.000 2.641 323 F HA 0.362 4.889 4.527 0.000 0.000 0.302 323 F C 1.925 177.710 175.800 -0.026 0.000 1.098 323 F CA -0.435 57.504 58.000 -0.102 0.000 1.318 323 F CB -0.381 38.524 39.000 -0.158 0.000 1.035 323 F HN 0.042 nan 8.300 nan 0.000 0.551 324 M N 0.460 120.125 119.600 0.109 0.000 2.106 324 M HA -0.235 4.245 4.480 0.000 0.000 0.259 324 M C 1.141 177.501 176.300 0.101 0.000 1.068 324 M CA 1.830 57.184 55.300 0.090 0.000 1.100 324 M CB -0.058 32.575 32.600 0.055 0.000 1.351 324 M HN 0.014 nan 8.290 nan 0.000 0.404 325 N N 0.471 119.243 118.700 0.120 0.000 2.322 325 N HA 0.140 4.880 4.740 0.000 0.000 0.194 325 N C -0.447 175.150 175.510 0.144 0.000 1.126 325 N CA 0.131 53.251 53.050 0.117 0.000 0.845 325 N CB 0.158 38.711 38.487 0.109 0.000 0.976 325 N HN 0.221 nan 8.380 nan 0.000 0.475 326 L N 1.029 122.352 121.223 0.167 0.000 2.418 326 L HA 0.141 4.481 4.340 0.000 0.000 0.265 326 L C 1.413 178.342 176.870 0.098 0.000 1.143 326 L CA -0.084 54.854 54.840 0.164 0.000 0.809 326 L CB 0.568 42.697 42.059 0.117 0.000 1.124 326 L HN 0.088 nan 8.230 nan 0.000 0.456 327 T N -1.315 113.288 114.554 0.083 0.000 2.766 327 T HA 0.128 4.478 4.350 0.000 0.000 0.295 327 T C 1.108 175.826 174.700 0.030 0.000 1.024 327 T CA -0.385 61.745 62.100 0.051 0.000 1.018 327 T CB 0.545 69.439 68.868 0.043 0.000 1.002 327 T HN 0.557 nan 8.240 nan 0.000 0.532 328 K N 0.415 120.827 120.400 0.020 0.000 2.097 328 K HA -0.112 4.208 4.320 0.000 0.000 0.206 328 K C 2.224 178.819 176.600 -0.010 0.000 1.049 328 K CA 1.432 57.722 56.287 0.006 0.000 0.933 328 K CB -0.225 32.277 32.500 0.004 0.000 0.717 328 K HN 0.598 nan 8.250 nan 0.000 0.442 329 K N 0.853 121.249 120.400 -0.006 0.000 2.057 329 K HA -0.110 4.210 4.320 0.000 0.000 0.206 329 K C 1.946 178.532 176.600 -0.024 0.000 1.050 329 K CA 1.684 57.961 56.287 -0.017 0.000 0.935 329 K CB -0.086 32.409 32.500 -0.008 0.000 0.715 329 K HN 0.263 nan 8.250 nan 0.000 0.439 330 Q N -0.210 119.586 119.800 -0.006 0.000 2.084 330 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 330 Q C 2.233 178.181 176.000 -0.088 0.000 0.978 330 Q CA 1.520 57.314 55.803 -0.015 0.000 0.844 330 Q CB -0.097 28.667 28.738 0.043 0.000 0.898 330 Q HN 0.259 nan 8.270 nan 0.000 0.426 331 R N 0.469 120.917 120.500 -0.086 0.000 2.081 331 R HA -0.151 4.189 4.340 0.000 0.000 0.235 331 R C 2.303 178.528 176.300 -0.126 0.000 1.131 331 R CA 1.418 57.433 56.100 -0.141 0.000 0.960 331 R CB -0.150 30.110 30.300 -0.065 0.000 0.856 331 R HN 0.388 nan 8.270 nan 0.000 0.436 332 Q N -0.467 119.282 119.800 -0.085 0.000 2.061 332 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 332 Q C 2.017 177.965 176.000 -0.087 0.000 0.984 332 Q CA 1.964 57.717 55.803 -0.084 0.000 0.846 332 Q CB -0.146 28.552 28.738 -0.067 0.000 0.902 332 Q HN 0.301 nan 8.270 nan 0.000 0.421 333 T N 1.637 116.143 114.554 -0.081 0.000 2.821 333 T HA -0.096 4.254 4.350 0.000 0.000 0.267 333 T C 1.829 176.504 174.700 -0.042 0.000 1.046 333 T CA 0.792 62.851 62.100 -0.068 0.000 1.139 333 T CB -0.187 68.650 68.868 -0.052 0.000 0.871 333 T HN 0.215 nan 8.240 nan 0.000 0.454 334 L N 0.831 121.994 121.223 -0.099 0.000 2.056 334 L HA -0.027 4.313 4.340 0.000 0.000 0.207 334 L C 2.705 179.556 176.870 -0.031 0.000 1.078 334 L CA 1.529 56.292 54.840 -0.129 0.000 0.749 334 L CB -0.236 41.600 42.059 -0.371 0.000 0.901 334 L HN 0.077 nan 8.230 nan 0.000 0.433 335 R N 0.105 120.575 120.500 -0.050 0.000 2.083 335 R HA -0.256 4.084 4.340 0.000 0.000 0.237 335 R C 2.471 178.782 176.300 0.018 0.000 1.137 335 R CA 2.104 58.199 56.100 -0.010 0.000 0.951 335 R CB -0.304 29.869 30.300 -0.212 0.000 0.851 335 R HN 0.347 nan 8.270 nan 0.000 0.434 336 K N 0.223 120.619 120.400 -0.008 0.000 2.020 336 K HA -0.199 4.121 4.320 0.000 0.000 0.212 336 K C 2.140 178.804 176.600 0.106 0.000 1.050 336 K CA 2.164 58.468 56.287 0.028 0.000 0.929 336 K CB -0.108 32.392 32.500 0.001 0.000 0.714 336 K HN 0.233 nan 8.250 nan 0.000 0.443 337 M N 0.352 120.033 119.600 0.135 0.000 2.117 337 M HA -0.159 4.321 4.480 0.000 0.000 0.262 337 M C 2.214 178.603 176.300 0.148 0.000 1.065 337 M CA 1.281 56.678 55.300 0.162 0.000 1.114 337 M CB -0.159 32.534 32.600 0.155 0.000 1.361 337 M HN 0.012 nan 8.290 nan 0.000 0.408 338 V N 0.785 120.817 119.914 0.197 0.000 2.295 338 V HA -0.261 3.859 4.120 0.000 0.000 0.246 338 V C 2.232 178.477 176.094 0.252 0.000 1.049 338 V CA 1.737 64.202 62.300 0.275 0.000 1.024 338 V CB -0.597 31.523 31.823 0.495 0.000 0.648 338 V HN 0.426 nan 8.190 nan 0.000 0.447 339 I N 0.226 120.938 120.570 0.236 0.000 2.208 339 I HA -0.260 3.910 4.170 0.000 0.000 0.245 339 I C 2.519 178.707 176.117 0.119 0.000 1.097 339 I CA 1.988 63.391 61.300 0.170 0.000 1.363 339 I CB -0.485 37.567 38.000 0.088 0.000 1.051 339 I HN 0.426 nan 8.210 nan 0.000 0.413 340 D N 1.081 121.544 120.400 0.106 0.000 2.092 340 D HA -0.213 4.427 4.640 0.000 0.000 0.193 340 D C 2.301 178.640 176.300 0.065 0.000 0.994 340 D CA 1.733 55.781 54.000 0.080 0.000 0.828 340 D CB -0.008 40.844 40.800 0.088 0.000 0.963 340 D HN 0.263 nan 8.370 nan 0.000 0.450 341 M N -0.114 119.529 119.600 0.072 0.000 2.175 341 M HA -0.129 4.351 4.480 0.000 0.000 0.264 341 M C 2.432 178.773 176.300 0.068 0.000 1.063 341 M CA 0.747 56.077 55.300 0.051 0.000 1.119 341 M CB 0.010 32.635 32.600 0.041 0.000 1.377 341 M HN -0.071 nan 8.290 nan 0.000 0.415 342 V N 0.630 120.608 119.914 0.107 0.000 2.379 342 V HA -0.207 3.913 4.120 0.000 0.000 0.245 342 V C 2.247 178.417 176.094 0.126 0.000 1.044 342 V CA 1.390 63.772 62.300 0.137 0.000 1.036 342 V CB -0.595 31.329 31.823 0.169 0.000 0.664 342 V HN 0.461 nan 8.190 nan 0.000 0.453 343 L N 0.379 121.659 121.223 0.094 0.000 2.191 343 L HA -0.140 4.200 4.340 0.000 0.000 0.212 343 L C 2.537 179.438 176.870 0.052 0.000 1.103 343 L CA 1.354 56.234 54.840 0.066 0.000 0.769 343 L CB -0.673 41.413 42.059 0.045 0.000 0.908 343 L HN 0.379 nan 8.230 nan 0.000 0.438 344 A N -0.246 122.595 122.820 0.036 0.000 2.168 344 A HA -0.113 4.207 4.320 0.000 0.000 0.215 344 A C 2.228 179.802 177.584 -0.016 0.000 1.152 344 A CA 1.490 53.515 52.037 -0.019 0.000 0.716 344 A CB -0.676 18.297 19.000 -0.044 0.000 0.794 344 A HN 0.511 nan 8.150 nan 0.000 0.465 345 T N -2.533 112.077 114.554 0.093 0.000 3.113 345 T HA -0.001 4.349 4.350 0.000 0.000 0.256 345 T C 0.545 175.374 174.700 0.215 0.000 1.131 345 T CA 0.378 62.597 62.100 0.198 0.000 1.074 345 T CB -0.347 68.671 68.868 0.250 0.000 0.944 345 T HN 0.311 nan 8.240 nan 0.000 0.516 346 D N 1.586 122.073 120.400 0.145 0.000 2.363 346 D HA 0.042 4.682 4.640 0.000 0.000 0.263 346 D C 1.214 177.601 176.300 0.146 0.000 1.258 346 D CA -0.296 53.788 54.000 0.140 0.000 0.907 346 D CB 0.689 41.543 40.800 0.089 0.000 1.107 346 D HN -0.016 nan 8.370 nan 0.000 0.495 347 M N 2.580 122.297 119.600 0.195 0.000 2.337 347 M HA -0.173 4.307 4.480 0.000 0.000 0.261 347 M C 1.926 178.337 176.300 0.184 0.000 1.067 347 M CA 0.860 56.293 55.300 0.221 0.000 1.074 347 M CB -1.216 31.515 32.600 0.218 0.000 1.395 347 M HN 0.479 nan 8.290 nan 0.000 0.431 348 S N -0.804 114.975 115.700 0.132 0.000 2.555 348 S HA -0.019 4.451 4.470 0.000 0.000 0.230 348 S C 1.430 176.081 174.600 0.085 0.000 0.978 348 S CA 0.461 58.723 58.200 0.104 0.000 0.934 348 S CB -0.022 63.225 63.200 0.077 0.000 0.766 348 S HN 0.308 nan 8.310 nan 0.000 0.533 349 K N 0.358 120.802 120.400 0.074 0.000 2.358 349 K HA 0.204 4.525 4.320 0.000 0.000 0.200 349 K C 1.240 177.836 176.600 -0.007 0.000 1.030 349 K CA 0.295 56.594 56.287 0.019 0.000 1.097 349 K CB -0.466 32.025 32.500 -0.015 0.000 0.862 349 K HN 0.598 nan 8.250 nan 0.000 0.534 350 H N 2.050 121.103 119.070 -0.030 0.000 2.265 350 H HA -0.089 4.467 4.556 0.000 0.000 0.295 350 H C 1.845 177.179 175.328 0.010 0.000 1.084 350 H CA 2.196 58.235 56.048 -0.015 0.000 1.261 350 H CB 0.165 30.012 29.762 0.141 0.000 1.360 350 H HN -0.117 nan 8.280 nan 0.000 0.487 351 M N 0.325 119.881 119.600 -0.074 0.000 2.082 351 M HA -0.188 4.292 4.480 0.000 0.000 0.258 351 M C 2.657 178.879 176.300 -0.129 0.000 1.069 351 M CA 1.977 57.205 55.300 -0.120 0.000 1.102 351 M CB -1.519 31.093 32.600 0.019 0.000 1.336 351 M HN 0.578 nan 8.290 nan 0.000 0.404 352 S N -0.086 115.566 115.700 -0.080 0.000 2.423 352 S HA -0.059 4.411 4.470 0.000 0.000 0.231 352 S C 2.080 176.623 174.600 -0.095 0.000 1.014 352 S CA 0.774 58.934 58.200 -0.066 0.000 0.965 352 S CB -0.739 62.438 63.200 -0.038 0.000 0.785 352 S HN 0.473 nan 8.310 nan 0.000 0.495 353 L N 0.043 121.177 121.223 -0.148 0.000 2.027 353 L HA 0.007 4.347 4.340 0.000 0.000 0.206 353 L C 2.633 179.418 176.870 -0.142 0.000 1.074 353 L CA 1.182 55.928 54.840 -0.156 0.000 0.745 353 L CB -0.529 41.385 42.059 -0.243 0.000 0.898 353 L HN 0.346 nan 8.230 nan 0.000 0.433 354 L N 0.141 121.230 121.223 -0.224 0.000 2.017 354 L HA -0.166 4.174 4.340 0.000 0.000 0.208 354 L C 2.612 179.428 176.870 -0.090 0.000 1.073 354 L CA 2.103 56.841 54.840 -0.169 0.000 0.745 354 L CB -0.852 41.044 42.059 -0.272 0.000 0.894 354 L HN 0.165 nan 8.230 nan 0.000 0.432 355 A N -0.361 122.406 122.820 -0.088 0.000 1.859 355 A HA -0.295 4.025 4.320 0.000 0.000 0.217 355 A C 1.981 179.542 177.584 -0.038 0.000 1.198 355 A CA 2.257 54.265 52.037 -0.048 0.000 0.629 355 A CB -1.262 17.714 19.000 -0.040 0.000 0.830 355 A HN 0.559 nan 8.150 nan 0.000 0.446 356 D N -0.757 119.618 120.400 -0.042 0.000 2.182 356 D HA -0.115 4.525 4.640 0.000 0.000 0.201 356 D C 1.716 177.999 176.300 -0.027 0.000 0.986 356 D CA 1.124 55.105 54.000 -0.031 0.000 0.847 356 D CB -0.270 40.511 40.800 -0.031 0.000 0.942 356 D HN 0.357 nan 8.370 nan 0.000 0.467 357 L N 0.846 122.052 121.223 -0.029 0.000 2.027 357 L HA -0.103 4.237 4.340 0.000 0.000 0.206 357 L C 1.731 178.589 176.870 -0.020 0.000 1.074 357 L CA 1.758 56.590 54.840 -0.014 0.000 0.745 357 L CB -0.263 41.798 42.059 0.003 0.000 0.898 357 L HN -0.153 nan 8.230 nan 0.000 0.433 358 K N -1.094 119.293 120.400 -0.021 0.000 2.009 358 K HA -0.157 4.163 4.320 0.000 0.000 0.210 358 K C 1.923 178.510 176.600 -0.022 0.000 1.049 358 K CA 2.037 58.313 56.287 -0.019 0.000 0.929 358 K CB -0.588 31.905 32.500 -0.011 0.000 0.714 358 K HN 0.371 nan 8.250 nan 0.000 0.440 359 T N 1.847 116.389 114.554 -0.020 0.000 2.624 359 T HA -0.257 4.093 4.350 0.000 0.000 0.268 359 T C 1.748 176.434 174.700 -0.025 0.000 1.041 359 T CA 1.933 64.021 62.100 -0.020 0.000 1.159 359 T CB -0.211 68.647 68.868 -0.017 0.000 0.863 359 T HN 0.301 nan 8.240 nan 0.000 0.434 360 M N 0.791 120.374 119.600 -0.028 0.000 2.159 360 M HA -0.096 4.384 4.480 0.000 0.000 0.263 360 M C 2.022 178.295 176.300 -0.046 0.000 1.063 360 M CA 1.406 56.685 55.300 -0.035 0.000 1.110 360 M CB -0.216 32.364 32.600 -0.034 0.000 1.374 360 M HN 0.084 nan 8.290 nan 0.000 0.411 361 V N 0.773 120.657 119.914 -0.050 0.000 2.759 361 V HA -0.220 3.900 4.120 0.000 0.000 0.256 361 V C 1.900 177.965 176.094 -0.049 0.000 1.080 361 V CA 1.813 64.076 62.300 -0.063 0.000 1.101 361 V CB -0.866 30.919 31.823 -0.064 0.000 0.698 361 V HN 0.545 nan 8.190 nan 0.000 0.477 362 E N 0.488 120.666 120.200 -0.036 0.000 2.152 362 E HA -0.146 4.205 4.350 0.000 0.000 0.192 362 E C 2.106 178.687 176.600 -0.031 0.000 0.983 362 E CA 1.660 58.042 56.400 -0.029 0.000 0.818 362 E CB -0.163 29.524 29.700 -0.021 0.000 0.758 362 E HN 0.772 nan 8.360 nan 0.000 0.467 363 T N -0.923 113.611 114.554 -0.033 0.000 3.086 363 T HA 0.075 4.425 4.350 0.000 0.000 0.250 363 T C 0.667 175.341 174.700 -0.042 0.000 1.074 363 T CA -0.407 61.673 62.100 -0.033 0.000 0.988 363 T CB -0.012 68.839 68.868 -0.028 0.000 0.988 363 T HN -0.102 nan 8.240 nan 0.000 0.530 364 K N 2.181 122.550 120.400 -0.052 0.000 2.511 364 K HA -0.042 4.278 4.320 0.000 0.000 0.277 364 K C -0.694 175.870 176.600 -0.061 0.000 1.025 364 K CA 0.676 56.924 56.287 -0.066 0.000 1.112 364 K CB 0.239 32.692 32.500 -0.078 0.000 0.859 364 K HN 0.365 nan 8.250 nan 0.000 0.485 365 K N 3.654 124.015 120.400 -0.066 0.000 2.378 365 K HA 0.303 4.623 4.320 0.000 0.000 0.252 365 K C -0.365 176.193 176.600 -0.069 0.000 0.931 365 K CA -0.978 55.273 56.287 -0.059 0.000 0.794 365 K CB 2.001 34.470 32.500 -0.052 0.000 1.181 365 K HN 0.472 nan 8.250 nan 0.000 0.425 366 V N -1.535 118.341 119.914 -0.063 0.000 3.417 366 V HA 0.667 4.787 4.120 0.000 0.000 0.297 366 V C 0.010 176.069 176.094 -0.057 0.000 1.271 366 V CA -0.473 61.788 62.300 -0.067 0.000 1.012 366 V CB 1.399 33.184 31.823 -0.064 0.000 1.241 366 V HN 0.950 nan 8.190 nan 0.000 0.477 367 T N -2.297 112.224 114.554 -0.054 0.000 2.669 367 T HA 0.495 4.845 4.350 0.000 0.000 0.283 367 T C 0.002 174.678 174.700 -0.040 0.000 1.019 367 T CA 0.113 62.186 62.100 -0.046 0.000 1.039 367 T CB 1.022 69.861 68.868 -0.049 0.000 1.374 367 T HN 1.749 nan 8.240 nan 0.000 0.523 368 S N 1.091 116.771 115.700 -0.034 0.000 3.517 368 S HA 0.481 4.951 4.470 0.000 0.000 0.284 368 S C 0.830 175.412 174.600 -0.030 0.000 1.260 368 S CA 0.062 58.245 58.200 -0.029 0.000 0.975 368 S CB -1.203 61.982 63.200 -0.025 0.000 1.540 368 S HN 1.751 nan 8.310 nan 0.000 0.506 369 S N 0.631 116.312 115.700 -0.033 0.000 2.733 369 S HA 0.165 4.635 4.470 0.000 0.000 0.102 369 S C 1.191 175.769 174.600 -0.038 0.000 0.641 369 S CA 0.076 58.257 58.200 -0.032 0.000 1.568 369 S CB -1.307 61.874 63.200 -0.032 0.000 0.857 369 S HN 2.087 nan 8.310 nan 0.000 0.521 370 G N 0.861 109.635 108.800 -0.044 0.000 2.184 370 G HA2 -0.113 3.847 3.960 0.000 0.000 0.206 370 G HA3 -0.113 3.847 3.960 0.000 0.000 0.206 370 G C -0.034 174.827 174.900 -0.065 0.000 0.995 370 G CA -0.173 44.895 45.100 -0.052 0.000 0.651 370 G HN 1.375 nan 8.290 nan 0.000 0.511 371 V N 2.581 122.456 119.914 -0.064 0.000 2.521 371 V HA 0.379 4.499 4.120 0.000 0.000 0.286 371 V C 1.497 177.535 176.094 -0.093 0.000 1.034 371 V CA -0.257 61.996 62.300 -0.078 0.000 1.045 371 V CB 1.204 32.984 31.823 -0.072 0.000 0.974 371 V HN 0.369 nan 8.190 nan 0.000 0.480 372 L N 5.419 126.572 121.223 -0.116 0.000 2.483 372 L HA 0.193 4.533 4.340 0.000 0.000 0.275 372 L C -0.072 176.720 176.870 -0.130 0.000 1.220 372 L CA 0.243 55.007 54.840 -0.128 0.000 0.833 372 L CB 0.245 42.209 42.059 -0.158 0.000 1.102 372 L HN 0.453 nan 8.230 nan 0.000 0.490 373 L N 4.684 125.839 121.223 -0.113 0.000 2.319 373 L HA 0.479 4.819 4.340 0.000 0.000 0.281 373 L C -0.837 175.971 176.870 -0.103 0.000 1.005 373 L CA -0.286 54.492 54.840 -0.104 0.000 0.828 373 L CB 1.260 43.274 42.059 -0.076 0.000 1.227 373 L HN 0.463 nan 8.230 nan 0.000 0.415 374 L N 3.676 124.827 121.223 -0.120 0.000 2.492 374 L HA 0.313 4.653 4.340 0.000 0.000 0.258 374 L C -0.314 176.510 176.870 -0.077 0.000 1.028 374 L CA -0.261 54.518 54.840 -0.100 0.000 0.900 374 L CB 1.645 43.623 42.059 -0.135 0.000 1.191 374 L HN 0.461 nan 8.230 nan 0.000 0.459 375 D N 0.608 120.982 120.400 -0.044 0.000 2.354 375 D HA -0.003 4.637 4.640 0.000 0.000 0.209 375 D C 0.355 176.662 176.300 0.011 0.000 1.015 375 D CA 0.529 54.517 54.000 -0.021 0.000 0.867 375 D CB 0.347 41.136 40.800 -0.018 0.000 0.933 375 D HN 0.606 nan 8.370 nan 0.000 0.520 376 N N -1.554 117.158 118.700 0.019 0.000 2.319 376 N HA 0.107 4.847 4.740 0.000 0.000 0.305 376 N C 0.450 176.010 175.510 0.084 0.000 1.103 376 N CA -0.868 52.219 53.050 0.060 0.000 0.815 376 N CB 0.946 39.464 38.487 0.051 0.000 1.288 376 N HN -0.203 nan 8.380 nan 0.000 0.493 377 Y N 2.104 122.423 120.300 0.031 0.000 2.069 377 Y HA -0.289 4.261 4.550 0.000 0.000 0.278 377 Y C 1.811 177.743 175.900 0.052 0.000 1.175 377 Y CA 2.567 60.696 58.100 0.048 0.000 1.134 377 Y CB -0.793 37.690 38.460 0.038 0.000 0.965 377 Y HN 0.679 nan 8.280 nan 0.000 0.498 378 T N 0.156 114.720 114.554 0.017 0.000 2.685 378 T HA -0.247 4.104 4.350 0.000 0.000 0.268 378 T C 1.293 175.922 174.700 -0.118 0.000 1.034 378 T CA 1.924 63.988 62.100 -0.059 0.000 1.149 378 T CB -0.482 68.419 68.868 0.055 0.000 0.860 378 T HN 0.417 nan 8.240 nan 0.000 0.449 379 D N 0.119 120.479 120.400 -0.068 0.000 2.149 379 D HA 0.042 4.682 4.640 0.000 0.000 0.201 379 D C 2.467 178.743 176.300 -0.040 0.000 0.972 379 D CA 0.638 54.609 54.000 -0.048 0.000 0.835 379 D CB -0.046 40.734 40.800 -0.032 0.000 0.966 379 D HN 0.273 nan 8.370 nan 0.000 0.476 380 R N -0.047 120.422 120.500 -0.052 0.000 2.075 380 R HA -0.036 4.304 4.340 0.000 0.000 0.232 380 R C 2.121 178.438 176.300 0.029 0.000 1.126 380 R CA 0.578 56.732 56.100 0.090 0.000 0.963 380 R CB -0.334 30.050 30.300 0.141 0.000 0.858 380 R HN 0.187 nan 8.270 nan 0.000 0.435 381 I N 1.501 121.909 120.570 -0.270 0.000 2.394 381 I HA -0.251 3.919 4.170 0.000 0.000 0.251 381 I C 2.379 178.428 176.117 -0.114 0.000 1.136 381 I CA 1.506 62.638 61.300 -0.279 0.000 1.425 381 I CB -0.289 37.377 38.000 -0.558 0.000 1.079 381 I HN 0.150 nan 8.210 nan 0.000 0.425 382 Q N -0.320 119.429 119.800 -0.085 0.000 2.170 382 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 382 Q C 2.115 178.137 176.000 0.036 0.000 0.976 382 Q CA 1.919 57.707 55.803 -0.025 0.000 0.858 382 Q CB 0.073 28.798 28.738 -0.022 0.000 0.907 382 Q HN 0.457 nan 8.270 nan 0.000 0.433 383 V N 0.783 120.749 119.914 0.087 0.000 2.379 383 V HA -0.239 3.881 4.120 0.000 0.000 0.245 383 V C 2.260 178.471 176.094 0.195 0.000 1.044 383 V CA 1.244 63.665 62.300 0.202 0.000 1.036 383 V CB -0.424 31.573 31.823 0.291 0.000 0.664 383 V HN 0.363 nan 8.190 nan 0.000 0.453 384 L N -0.217 121.035 121.223 0.048 0.000 2.017 384 L HA -0.186 4.154 4.340 0.000 0.000 0.208 384 L C 2.734 179.576 176.870 -0.048 0.000 1.073 384 L CA 1.942 56.723 54.840 -0.099 0.000 0.745 384 L CB -0.697 41.239 42.059 -0.205 0.000 0.894 384 L HN 0.263 nan 8.230 nan 0.000 0.432 385 R N 0.503 120.989 120.500 -0.024 0.000 2.094 385 R HA -0.211 4.129 4.340 0.000 0.000 0.239 385 R C 2.091 178.386 176.300 -0.008 0.000 1.137 385 R CA 2.085 58.174 56.100 -0.019 0.000 0.943 385 R CB -0.260 30.027 30.300 -0.021 0.000 0.850 385 R HN 0.443 nan 8.270 nan 0.000 0.433 386 N N 0.281 118.997 118.700 0.027 0.000 2.270 386 N HA -0.172 4.568 4.740 0.000 0.000 0.181 386 N C 1.811 177.250 175.510 -0.119 0.000 1.016 386 N CA 1.266 54.341 53.050 0.041 0.000 0.870 386 N CB -0.097 38.474 38.487 0.140 0.000 0.979 386 N HN 0.391 nan 8.380 nan 0.000 0.431 387 M N 0.817 120.330 119.600 -0.146 0.000 2.086 387 M HA -0.119 4.362 4.480 0.000 0.000 0.261 387 M C 1.785 177.876 176.300 -0.348 0.000 1.067 387 M CA 1.335 56.355 55.300 -0.466 0.000 1.116 387 M CB 0.060 32.552 32.600 -0.180 0.000 1.348 387 M HN -0.146 nan 8.290 nan 0.000 0.407 388 V N -0.175 119.632 119.914 -0.178 0.000 2.427 388 V HA -0.271 3.849 4.120 0.000 0.000 0.248 388 V C 2.319 178.332 176.094 -0.135 0.000 1.051 388 V CA 2.205 64.416 62.300 -0.149 0.000 1.048 388 V CB -1.214 30.548 31.823 -0.102 0.000 0.666 388 V HN 0.597 nan 8.190 nan 0.000 0.456 389 H N -0.538 118.414 119.070 -0.196 0.000 2.353 389 H HA -0.171 4.385 4.556 0.000 0.000 0.300 389 H C 2.237 177.444 175.328 -0.202 0.000 1.090 389 H CA 2.201 58.161 56.048 -0.147 0.000 1.327 389 H CB -0.514 29.195 29.762 -0.089 0.000 1.383 389 H HN 0.414 nan 8.280 nan 0.000 0.508 390 C N 0.207 119.251 119.300 -0.426 0.000 2.446 390 C HA 0.035 4.495 4.460 0.000 0.000 0.277 390 C C 3.104 177.984 174.990 -0.184 0.000 1.275 390 C CA 0.960 59.566 59.018 -0.687 0.000 1.727 390 C CB -1.286 25.592 27.740 -1.437 0.000 2.010 390 C HN 0.780 nan 8.230 nan 0.000 0.486 391 A N 0.352 123.081 122.820 -0.152 0.000 1.933 391 A HA -0.240 4.080 4.320 0.000 0.000 0.218 391 A C 1.873 179.405 177.584 -0.087 0.000 1.175 391 A CA 2.304 54.330 52.037 -0.018 0.000 0.628 391 A CB -0.700 18.245 19.000 -0.091 0.000 0.814 391 A HN 0.562 nan 8.150 nan 0.000 0.444 392 D N -0.218 120.093 120.400 -0.148 0.000 2.144 392 D HA -0.076 4.565 4.640 0.000 0.000 0.199 392 D C 1.067 177.382 176.300 0.026 0.000 0.984 392 D CA 0.923 54.865 54.000 -0.096 0.000 0.834 392 D CB -0.132 40.604 40.800 -0.107 0.000 0.955 392 D HN 0.401 nan 8.370 nan 0.000 0.465 393 L N 0.461 121.678 121.223 -0.011 0.000 2.978 393 L HA 0.213 4.553 4.340 0.000 0.000 0.239 393 L C 1.338 178.366 176.870 0.264 0.000 1.293 393 L CA -0.086 54.809 54.840 0.092 0.000 1.085 393 L CB 0.269 42.291 42.059 -0.062 0.000 1.432 393 L HN -0.011 nan 8.230 nan 0.000 0.512 394 S N -3.062 112.747 115.700 0.181 0.000 2.548 394 S HA -0.011 4.459 4.470 0.000 0.000 0.215 394 S C 1.231 175.784 174.600 -0.078 0.000 0.976 394 S CA -0.091 58.206 58.200 0.161 0.000 0.908 394 S CB -0.248 63.029 63.200 0.128 0.000 0.781 394 S HN 0.527 nan 8.310 nan 0.000 0.519 395 N N 3.195 121.839 118.700 -0.095 0.000 2.037 395 N HA -0.105 4.636 4.740 0.000 0.000 0.196 395 N C -1.303 174.090 175.510 -0.195 0.000 1.034 395 N CA 1.731 54.746 53.050 -0.058 0.000 0.861 395 N CB -1.150 37.401 38.487 0.106 0.000 1.039 395 N HN 0.420 nan 8.380 nan 0.000 0.427 396 P HA -0.089 nan 4.420 nan 0.000 0.228 396 P C 0.990 177.935 177.300 -0.591 0.000 1.151 396 P CA 1.229 63.665 63.100 -1.106 0.000 0.770 396 P CB -0.091 31.289 31.700 -0.533 0.000 0.786 397 T N -5.378 108.968 114.554 -0.347 0.000 3.086 397 T HA 0.152 4.502 4.350 0.000 0.000 0.250 397 T C 0.852 175.573 174.700 0.036 0.000 1.074 397 T CA -0.106 61.859 62.100 -0.225 0.000 0.988 397 T CB -0.212 68.385 68.868 -0.451 0.000 0.988 397 T HN -0.153 nan 8.240 nan 0.000 0.530 398 K N 1.823 122.220 120.400 -0.005 0.000 2.098 398 K HA 0.446 4.766 4.320 0.000 0.000 0.244 398 K C 0.371 177.031 176.600 0.100 0.000 1.014 398 K CA -0.488 55.837 56.287 0.063 0.000 0.917 398 K CB 1.108 33.639 32.500 0.050 0.000 1.072 398 K HN 0.189 nan 8.250 nan 0.000 0.477 399 S N 0.707 116.466 115.700 0.098 0.000 2.552 399 S HA -0.058 4.412 4.470 0.000 0.000 0.289 399 S C 1.482 176.121 174.600 0.063 0.000 1.304 399 S CA -0.413 57.825 58.200 0.062 0.000 1.063 399 S CB 0.117 63.342 63.200 0.042 0.000 0.848 399 S HN 0.493 nan 8.310 nan 0.000 0.499 400 L N 5.018 126.239 121.223 -0.003 0.000 2.089 400 L HA -0.140 4.201 4.340 0.000 0.000 0.213 400 L C 2.316 179.115 176.870 -0.117 0.000 1.079 400 L CA 2.498 57.293 54.840 -0.074 0.000 0.758 400 L CB -0.872 40.981 42.059 -0.344 0.000 0.891 400 L HN 0.963 nan 8.230 nan 0.000 0.433 401 E N -0.868 119.259 120.200 -0.122 0.000 2.118 401 E HA -0.239 4.111 4.350 0.000 0.000 0.195 401 E C 2.159 178.678 176.600 -0.136 0.000 0.992 401 E CA 1.583 57.893 56.400 -0.150 0.000 0.804 401 E CB -0.141 29.485 29.700 -0.124 0.000 0.741 401 E HN 0.622 nan 8.360 nan 0.000 0.458 402 L N -0.274 120.940 121.223 -0.015 0.000 2.049 402 L HA -0.129 4.211 4.340 0.000 0.000 0.203 402 L C 2.594 179.564 176.870 0.167 0.000 1.074 402 L CA 0.908 55.780 54.840 0.053 0.000 0.749 402 L CB -0.712 41.477 42.059 0.217 0.000 0.907 402 L HN 0.252 nan 8.230 nan 0.000 0.439 403 Y N 1.497 121.896 120.300 0.165 0.000 2.151 403 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 403 Y C 2.761 178.792 175.900 0.219 0.000 1.166 403 Y CA 1.462 59.736 58.100 0.289 0.000 1.163 403 Y CB -0.426 38.161 38.460 0.212 0.000 0.974 403 Y HN 0.022 nan 8.280 nan 0.000 0.511 404 R N 0.001 120.482 120.500 -0.031 0.000 2.120 404 R HA -0.184 4.156 4.340 0.000 0.000 0.234 404 R C 2.212 178.440 176.300 -0.120 0.000 1.123 404 R CA 1.762 57.776 56.100 -0.143 0.000 0.975 404 R CB -0.286 29.891 30.300 -0.205 0.000 0.866 404 R HN 0.587 nan 8.270 nan 0.000 0.446 405 Q N -1.192 118.470 119.800 -0.230 0.000 2.123 405 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 405 Q C 1.871 177.777 176.000 -0.157 0.000 0.966 405 Q CA 1.371 56.932 55.803 -0.402 0.000 0.845 405 Q CB -0.093 28.034 28.738 -1.019 0.000 0.907 405 Q HN 0.447 nan 8.270 nan 0.000 0.439 406 W N 0.367 121.773 121.300 0.176 0.000 2.381 406 W HA -0.138 4.522 4.660 0.000 0.000 0.301 406 W C 2.381 178.977 176.519 0.128 0.000 1.205 406 W CA 0.939 58.452 57.345 0.280 0.000 1.285 406 W CB -0.174 29.515 29.460 0.382 0.000 1.133 406 W HN 0.061 nan 8.180 nan 0.000 0.521 407 T N 0.014 114.715 114.554 0.245 0.000 2.746 407 T HA -0.192 4.158 4.350 0.000 0.000 0.267 407 T C 1.110 175.793 174.700 -0.028 0.000 1.039 407 T CA 1.709 63.827 62.100 0.030 0.000 1.142 407 T CB -0.480 68.340 68.868 -0.081 0.000 0.866 407 T HN 0.054 nan 8.240 nan 0.000 0.444 408 D N 0.951 121.346 120.400 -0.009 0.000 2.123 408 D HA -0.055 4.585 4.640 0.000 0.000 0.196 408 D C 2.381 178.655 176.300 -0.044 0.000 0.992 408 D CA 1.014 54.995 54.000 -0.033 0.000 0.833 408 D CB -0.171 40.598 40.800 -0.051 0.000 0.954 408 D HN 0.345 nan 8.370 nan 0.000 0.455 409 R N -0.101 120.414 120.500 0.024 0.000 2.066 409 R HA -0.049 4.291 4.340 0.000 0.000 0.232 409 R C 2.331 178.590 176.300 -0.069 0.000 1.131 409 R CA 0.435 56.574 56.100 0.063 0.000 0.955 409 R CB -0.300 30.156 30.300 0.259 0.000 0.851 409 R HN 0.106 nan 8.270 nan 0.000 0.432 410 I N 0.595 121.039 120.570 -0.211 0.000 2.286 410 I HA -0.236 3.934 4.170 0.000 0.000 0.248 410 I C 1.794 177.476 176.117 -0.725 0.000 1.115 410 I CA 1.539 62.406 61.300 -0.722 0.000 1.392 410 I CB 0.016 37.439 38.000 -0.963 0.000 1.065 410 I HN 0.131 nan 8.210 nan 0.000 0.418 411 M N -0.493 118.828 119.600 -0.464 0.000 2.200 411 M HA -0.146 4.334 4.480 0.000 0.000 0.265 411 M C 2.198 178.045 176.300 -0.754 0.000 1.066 411 M CA 1.335 56.273 55.300 -0.603 0.000 1.127 411 M CB -1.366 30.954 32.600 -0.467 0.000 1.379 411 M HN 0.367 nan 8.290 nan 0.000 0.420 412 E N 0.404 120.399 120.200 -0.343 0.000 2.072 412 E HA -0.228 4.122 4.350 0.000 0.000 0.191 412 E C 1.931 178.470 176.600 -0.101 0.000 0.985 412 E CA 1.266 57.595 56.400 -0.118 0.000 0.801 412 E CB 0.073 29.760 29.700 -0.022 0.000 0.750 412 E HN 0.560 nan 8.360 nan 0.000 0.452 413 E N -0.724 119.366 120.200 -0.182 0.000 2.106 413 E HA -0.174 4.176 4.350 0.000 0.000 0.192 413 E C 1.755 178.318 176.600 -0.062 0.000 0.984 413 E CA 0.867 57.189 56.400 -0.129 0.000 0.806 413 E CB -0.052 29.537 29.700 -0.184 0.000 0.750 413 E HN 0.226 nan 8.360 nan 0.000 0.458 414 F N -0.026 119.800 119.950 -0.207 0.000 2.134 414 F HA -0.141 4.386 4.527 0.000 0.000 0.299 414 F C 1.967 177.759 175.800 -0.014 0.000 1.097 414 F CA 0.826 58.723 58.000 -0.172 0.000 1.264 414 F CB -0.741 38.075 39.000 -0.306 0.000 1.001 414 F HN 0.111 nan 8.300 nan 0.000 0.479 415 F N 0.101 120.145 119.950 0.156 0.000 2.186 415 F HA -0.160 4.367 4.527 0.000 0.000 0.299 415 F C 2.416 178.244 175.800 0.047 0.000 1.090 415 F CA 0.760 58.798 58.000 0.062 0.000 1.307 415 F CB -1.408 37.598 39.000 0.011 0.000 1.019 415 F HN 0.013 nan 8.300 nan 0.000 0.489 416 Q N 0.196 120.127 119.800 0.217 0.000 2.119 416 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 416 Q C 2.281 178.336 176.000 0.091 0.000 0.972 416 Q CA 1.318 57.197 55.803 0.125 0.000 0.847 416 Q CB -0.672 28.112 28.738 0.077 0.000 0.903 416 Q HN 0.576 nan 8.270 nan 0.000 0.433 417 Q N -0.340 119.513 119.800 0.088 0.000 2.119 417 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 417 Q C 1.898 177.975 176.000 0.129 0.000 0.972 417 Q CA 1.410 57.228 55.803 0.026 0.000 0.847 417 Q CB -0.241 28.517 28.738 0.032 0.000 0.903 417 Q HN 0.404 nan 8.270 nan 0.000 0.433 418 G N 0.663 109.565 108.800 0.170 0.000 2.422 418 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 418 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 418 G C 0.978 175.962 174.900 0.140 0.000 1.146 418 G CA 1.012 46.210 45.100 0.164 0.000 0.769 418 G HN 0.377 nan 8.290 nan 0.000 0.547 419 D N 0.750 121.227 120.400 0.127 0.000 2.117 419 D HA -0.045 4.595 4.640 0.000 0.000 0.198 419 D C 2.478 178.850 176.300 0.120 0.000 0.982 419 D CA 0.810 54.872 54.000 0.104 0.000 0.828 419 D CB -0.128 40.725 40.800 0.087 0.000 0.967 419 D HN 0.315 nan 8.370 nan 0.000 0.464 420 K N 0.738 121.222 120.400 0.141 0.000 2.097 420 K HA -0.102 4.218 4.320 0.000 0.000 0.206 420 K C 2.063 178.834 176.600 0.284 0.000 1.049 420 K CA 0.818 57.225 56.287 0.201 0.000 0.933 420 K CB -0.020 32.586 32.500 0.175 0.000 0.717 420 K HN 0.250 nan 8.250 nan 0.000 0.442 421 E N 0.573 120.959 120.200 0.310 0.000 2.077 421 E HA -0.174 4.176 4.350 0.000 0.000 0.193 421 E C 2.213 178.889 176.600 0.126 0.000 0.989 421 E CA 0.651 57.194 56.400 0.239 0.000 0.800 421 E CB -0.018 29.815 29.700 0.221 0.000 0.746 421 E HN 0.174 nan 8.360 nan 0.000 0.452 422 R N 1.562 122.131 120.500 0.115 0.000 2.073 422 R HA -0.176 4.164 4.340 0.000 0.000 0.234 422 R C 1.795 178.137 176.300 0.069 0.000 1.134 422 R CA 1.589 57.736 56.100 0.079 0.000 0.952 422 R CB -0.118 30.228 30.300 0.076 0.000 0.850 422 R HN 0.223 nan 8.270 nan 0.000 0.433 423 E N 0.042 120.292 120.200 0.084 0.000 2.118 423 E HA -0.186 4.164 4.350 0.000 0.000 0.195 423 E C 1.766 178.403 176.600 0.061 0.000 0.992 423 E CA 1.271 57.714 56.400 0.072 0.000 0.804 423 E CB -0.051 29.699 29.700 0.084 0.000 0.741 423 E HN 0.358 nan 8.360 nan 0.000 0.458 424 R N -0.347 120.195 120.500 0.070 0.000 2.356 424 R HA 0.131 4.471 4.340 0.000 0.000 0.234 424 R C 0.780 177.086 176.300 0.010 0.000 0.929 424 R CA 0.425 56.547 56.100 0.037 0.000 1.084 424 R CB 0.568 30.886 30.300 0.030 0.000 1.105 424 R HN 0.195 nan 8.270 nan 0.000 0.515 425 G N 1.720 110.532 108.800 0.020 0.000 2.198 425 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 425 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 425 G C 0.064 174.962 174.900 -0.004 0.000 1.025 425 G CA 0.333 45.438 45.100 0.008 0.000 0.769 425 G HN 0.215 nan 8.290 nan 0.000 0.507 426 M N -0.171 119.428 119.600 -0.002 0.000 2.528 426 M HA 0.480 4.960 4.480 0.000 0.000 0.318 426 M C 0.490 176.796 176.300 0.010 0.000 1.195 426 M CA -0.662 54.626 55.300 -0.019 0.000 1.000 426 M CB 1.175 33.740 32.600 -0.058 0.000 1.615 426 M HN 0.146 nan 8.290 nan 0.000 0.469 427 E N 1.574 121.777 120.200 0.005 0.000 2.354 427 E HA 0.234 4.584 4.350 0.000 0.000 0.269 427 E C -0.596 176.027 176.600 0.038 0.000 1.036 427 E CA -0.488 55.923 56.400 0.019 0.000 0.876 427 E CB 0.832 30.538 29.700 0.010 0.000 1.009 427 E HN 0.357 nan 8.360 nan 0.000 0.416 428 I N 2.043 122.642 120.570 0.048 0.000 2.754 428 I HA -0.036 4.134 4.170 0.000 0.000 0.285 428 I C 0.752 176.899 176.117 0.050 0.000 1.166 428 I CA 0.424 61.763 61.300 0.064 0.000 1.417 428 I CB 0.513 38.551 38.000 0.063 0.000 1.382 428 I HN 0.399 nan 8.210 nan 0.000 0.588 429 S N 6.110 121.844 115.700 0.057 0.000 2.646 429 S HA 0.389 4.859 4.470 0.000 0.000 0.276 429 S C -2.256 172.332 174.600 -0.019 0.000 1.222 429 S CA -1.017 57.196 58.200 0.021 0.000 1.014 429 S CB 1.123 64.341 63.200 0.031 0.000 0.991 429 S HN 0.415 nan 8.310 nan 0.000 0.533 430 P HA 0.223 nan 4.420 nan 0.000 0.267 430 P C 0.009 177.207 177.300 -0.170 0.000 1.209 430 P CA 0.486 63.539 63.100 -0.078 0.000 0.763 430 P CB 0.061 31.717 31.700 -0.074 0.000 0.816 431 M N 0.443 119.976 119.600 -0.112 0.000 2.976 431 M HA -0.227 4.253 4.480 0.000 0.000 0.206 431 M C 0.041 176.283 176.300 -0.096 0.000 0.591 431 M CA 0.497 55.708 55.300 -0.148 0.000 0.777 431 M CB -2.250 30.120 32.600 -0.383 0.000 2.782 431 M HN 0.347 nan 8.290 nan 0.000 0.331 432 C N -0.171 119.136 119.300 0.011 0.000 3.183 432 C HA 0.204 4.664 4.460 0.000 0.000 0.285 432 C C 0.867 176.008 174.990 0.251 0.000 1.313 432 C CA -0.261 58.852 59.018 0.159 0.000 1.711 432 C CB -0.133 27.661 27.740 0.090 0.000 2.135 432 C HN 0.451 nan 8.230 nan 0.000 0.651 433 D N 1.595 122.097 120.400 0.171 0.000 2.467 433 D HA 0.073 4.714 4.640 0.000 0.000 0.220 433 D C 0.987 177.217 176.300 -0.117 0.000 1.103 433 D CA 0.011 54.040 54.000 0.048 0.000 0.886 433 D CB 0.550 41.379 40.800 0.048 0.000 1.025 433 D HN 0.264 nan 8.370 nan 0.000 0.514 434 K N 2.368 122.404 120.400 -0.608 0.000 2.520 434 K HA -0.160 4.160 4.320 0.000 0.000 0.197 434 K C 0.602 176.701 176.600 -0.835 0.000 1.044 434 K CA 1.100 56.506 56.287 -1.469 0.000 0.938 434 K CB 0.172 31.564 32.500 -1.847 0.000 0.767 434 K HN 0.479 nan 8.250 nan 0.000 0.481 435 H N -1.645 117.285 119.070 -0.233 0.000 2.705 435 H HA 0.068 4.624 4.556 0.000 0.000 0.269 435 H C 0.932 176.225 175.328 -0.058 0.000 0.998 435 H CA 1.120 57.092 56.048 -0.127 0.000 1.193 435 H CB 1.145 30.849 29.762 -0.096 0.000 1.485 435 H HN 0.324 nan 8.280 nan 0.000 0.521 436 T N -2.565 112.018 114.554 0.048 0.000 3.209 436 T HA 0.564 4.914 4.350 0.000 0.000 0.295 436 T C 0.503 175.237 174.700 0.058 0.000 0.977 436 T CA -0.246 61.886 62.100 0.053 0.000 0.922 436 T CB 0.110 69.008 68.868 0.050 0.000 1.152 436 T HN 0.208 nan 8.240 nan 0.000 0.527 437 A N 1.627 124.497 122.820 0.082 0.000 2.317 437 A HA 0.743 5.063 4.320 0.000 0.000 0.327 437 A C 0.247 177.902 177.584 0.118 0.000 1.178 437 A CA -0.747 51.365 52.037 0.126 0.000 0.817 437 A CB 1.009 20.169 19.000 0.267 0.000 1.189 437 A HN 0.669 nan 8.150 nan 0.000 0.489 438 S N 2.395 118.145 115.700 0.083 0.000 2.528 438 S HA 0.378 4.848 4.470 0.000 0.000 0.303 438 S C 0.910 175.542 174.600 0.053 0.000 1.123 438 S CA -0.510 57.731 58.200 0.068 0.000 1.138 438 S CB 0.547 63.775 63.200 0.048 0.000 0.984 438 S HN 0.579 nan 8.310 nan 0.000 0.474 439 V N 2.743 122.699 119.914 0.070 0.000 2.233 439 V HA -0.293 3.827 4.120 0.000 0.000 0.252 439 V C 2.493 178.552 176.094 -0.059 0.000 1.063 439 V CA 2.422 64.734 62.300 0.019 0.000 1.032 439 V CB -1.082 30.784 31.823 0.073 0.000 0.645 439 V HN 0.714 nan 8.190 nan 0.000 0.446 440 E N 0.395 120.611 120.200 0.026 0.000 2.049 440 E HA -0.221 4.129 4.350 0.000 0.000 0.198 440 E C 2.189 178.781 176.600 -0.014 0.000 1.007 440 E CA 1.538 57.972 56.400 0.056 0.000 0.809 440 E CB -0.424 29.347 29.700 0.119 0.000 0.749 440 E HN 0.577 nan 8.360 nan 0.000 0.450 441 K N 0.325 120.734 120.400 0.015 0.000 2.057 441 K HA -0.054 4.266 4.320 0.000 0.000 0.207 441 K C 2.366 178.980 176.600 0.025 0.000 1.049 441 K CA 1.370 57.673 56.287 0.026 0.000 0.931 441 K CB -0.167 32.356 32.500 0.038 0.000 0.714 441 K HN -0.016 nan 8.250 nan 0.000 0.440 442 S N 1.076 116.777 115.700 0.002 0.000 2.368 442 S HA -0.139 4.331 4.470 0.000 0.000 0.225 442 S C 1.894 176.509 174.600 0.024 0.000 1.030 442 S CA 1.084 59.291 58.200 0.012 0.000 0.999 442 S CB -0.116 63.069 63.200 -0.024 0.000 0.844 442 S HN 0.265 nan 8.310 nan 0.000 0.459 443 Q N 0.714 120.456 119.800 -0.096 0.000 2.079 443 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 443 Q C 2.471 178.513 176.000 0.069 0.000 0.974 443 Q CA 0.895 56.648 55.803 -0.082 0.000 0.840 443 Q CB -0.873 27.491 28.738 -0.624 0.000 0.898 443 Q HN 0.439 nan 8.270 nan 0.000 0.430 444 V N 0.453 120.384 119.914 0.027 0.000 2.295 444 V HA -0.189 3.931 4.120 0.000 0.000 0.246 444 V C 2.318 178.412 176.094 0.000 0.000 1.049 444 V CA 1.987 64.317 62.300 0.051 0.000 1.024 444 V CB -1.252 30.595 31.823 0.041 0.000 0.648 444 V HN 0.433 nan 8.190 nan 0.000 0.447 445 G N -0.962 107.865 108.800 0.046 0.000 2.418 445 G HA2 -0.303 3.658 3.960 0.000 0.000 0.217 445 G HA3 -0.303 3.658 3.960 0.000 0.000 0.217 445 G C 1.549 176.551 174.900 0.170 0.000 1.158 445 G CA 0.917 46.060 45.100 0.072 0.000 0.771 445 G HN 0.451 nan 8.290 nan 0.000 0.545 446 F N 1.507 121.495 119.950 0.063 0.000 2.134 446 F HA 0.027 4.554 4.527 0.000 0.000 0.299 446 F C 2.447 178.288 175.800 0.069 0.000 1.097 446 F CA 0.856 58.907 58.000 0.084 0.000 1.264 446 F CB -0.197 38.841 39.000 0.064 0.000 1.001 446 F HN 0.111 nan 8.300 nan 0.000 0.479 447 I N -0.165 120.416 120.570 0.018 0.000 2.163 447 I HA -0.270 3.900 4.170 0.000 0.000 0.240 447 I C 2.096 178.174 176.117 -0.066 0.000 1.081 447 I CA 1.428 62.696 61.300 -0.053 0.000 1.353 447 I CB -0.667 37.371 38.000 0.065 0.000 1.054 447 I HN 0.007 nan 8.210 nan 0.000 0.407 448 D N 0.533 120.831 120.400 -0.170 0.000 2.104 448 D HA -0.204 4.436 4.640 0.000 0.000 0.194 448 D C 2.022 178.192 176.300 -0.216 0.000 0.994 448 D CA 1.825 55.647 54.000 -0.297 0.000 0.830 448 D CB -0.346 40.103 40.800 -0.585 0.000 0.959 448 D HN 0.384 nan 8.370 nan 0.000 0.452 449 Y N -0.449 119.876 120.300 0.042 0.000 2.490 449 Y HA 0.241 4.792 4.550 0.000 0.000 0.285 449 Y C 2.148 178.070 175.900 0.036 0.000 1.117 449 Y CA 0.102 58.234 58.100 0.053 0.000 1.262 449 Y CB 0.184 38.683 38.460 0.066 0.000 1.043 449 Y HN -0.013 nan 8.280 nan 0.000 0.553 450 I N -2.756 117.828 120.570 0.023 0.000 3.814 450 I HA -0.051 4.119 4.170 0.000 0.000 0.264 450 I C 1.733 177.748 176.117 -0.169 0.000 1.145 450 I CA 0.244 61.464 61.300 -0.133 0.000 1.375 450 I CB -0.207 37.517 38.000 -0.460 0.000 1.638 450 I HN -0.254 nan 8.210 nan 0.000 0.432 451 V N 1.518 121.217 119.914 -0.359 0.000 2.261 451 V HA -0.302 3.819 4.120 0.000 0.000 0.246 451 V C 2.481 178.665 176.094 0.150 0.000 1.047 451 V CA 2.318 64.542 62.300 -0.126 0.000 1.015 451 V CB -1.027 30.681 31.823 -0.193 0.000 0.642 451 V HN 0.490 nan 8.190 nan 0.000 0.446 452 H N 1.132 120.228 119.070 0.044 0.000 2.321 452 H HA -0.103 4.453 4.556 0.000 0.000 0.300 452 H C 0.005 175.412 175.328 0.131 0.000 1.087 452 H CA 2.281 58.392 56.048 0.104 0.000 1.319 452 H CB -1.074 28.713 29.762 0.041 0.000 1.379 452 H HN 0.309 nan 8.280 nan 0.000 0.501 453 P HA -0.145 nan 4.420 nan 0.000 0.218 453 P C 1.886 179.249 177.300 0.105 0.000 1.148 453 P CA 0.935 64.143 63.100 0.180 0.000 0.822 453 P CB -0.148 31.674 31.700 0.203 0.000 0.784 454 L N -1.848 119.442 121.223 0.112 0.000 2.023 454 L HA 0.002 4.342 4.340 0.000 0.000 0.205 454 L C 2.015 178.858 176.870 -0.044 0.000 1.073 454 L CA 1.722 56.584 54.840 0.037 0.000 0.745 454 L CB -1.441 40.627 42.059 0.014 0.000 0.900 454 L HN -0.071 nan 8.230 nan 0.000 0.435 455 W N 0.476 121.764 121.300 -0.020 0.000 2.425 455 W HA -0.122 4.538 4.660 0.000 0.000 0.277 455 W C 2.618 179.117 176.519 -0.033 0.000 1.231 455 W CA 1.401 58.739 57.345 -0.012 0.000 1.248 455 W CB -0.075 29.335 29.460 -0.083 0.000 1.117 455 W HN 0.343 nan 8.180 nan 0.000 0.568 456 E N -0.330 119.886 120.200 0.027 0.000 2.072 456 E HA -0.183 4.167 4.350 0.000 0.000 0.191 456 E C 1.881 178.501 176.600 0.033 0.000 0.985 456 E CA 1.992 58.363 56.400 -0.048 0.000 0.801 456 E CB -0.152 29.464 29.700 -0.140 0.000 0.750 456 E HN 0.067 nan 8.360 nan 0.000 0.452 457 T N 0.732 115.312 114.554 0.044 0.000 2.821 457 T HA -0.170 4.180 4.350 0.000 0.000 0.267 457 T C 1.243 175.966 174.700 0.038 0.000 1.046 457 T CA 1.099 63.218 62.100 0.032 0.000 1.139 457 T CB -0.408 68.478 68.868 0.030 0.000 0.871 457 T HN 0.435 nan 8.240 nan 0.000 0.454 458 W N 2.132 123.374 121.300 -0.097 0.000 2.379 458 W HA -0.053 4.608 4.660 0.000 0.000 0.307 458 W C 2.496 178.995 176.519 -0.033 0.000 1.200 458 W CA 1.105 58.383 57.345 -0.113 0.000 1.297 458 W CB -0.563 28.734 29.460 -0.271 0.000 1.140 458 W HN 0.301 nan 8.180 nan 0.000 0.507 459 A N 0.984 123.902 122.820 0.163 0.000 1.917 459 A HA -0.282 4.038 4.320 0.000 0.000 0.219 459 A C 1.594 179.134 177.584 -0.074 0.000 1.182 459 A CA 2.426 54.507 52.037 0.072 0.000 0.633 459 A CB -1.125 17.944 19.000 0.115 0.000 0.819 459 A HN 0.295 nan 8.150 nan 0.000 0.448 460 D N -0.733 119.625 120.400 -0.070 0.000 2.117 460 D HA -0.119 4.521 4.640 0.000 0.000 0.197 460 D C 1.801 178.006 176.300 -0.160 0.000 0.987 460 D CA 1.235 55.181 54.000 -0.089 0.000 0.829 460 D CB -0.332 40.434 40.800 -0.056 0.000 0.961 460 D HN 0.353 nan 8.370 nan 0.000 0.460 461 L N 0.424 121.496 121.223 -0.251 0.000 2.083 461 L HA -0.091 4.249 4.340 0.000 0.000 0.209 461 L C 1.630 178.275 176.870 -0.375 0.000 1.083 461 L CA 1.259 55.898 54.840 -0.334 0.000 0.752 461 L CB -0.072 41.699 42.059 -0.479 0.000 0.899 461 L HN 0.106 nan 8.230 nan 0.000 0.433 462 V N -3.037 116.610 119.914 -0.444 0.000 3.177 462 V HA 0.267 4.388 4.120 0.000 0.000 0.342 462 V C 0.588 176.575 176.094 -0.179 0.000 1.379 462 V CA -0.681 61.420 62.300 -0.332 0.000 1.191 462 V CB -1.052 30.533 31.823 -0.397 0.000 1.167 462 V HN 0.387 nan 8.190 nan 0.000 0.471 463 Q N 3.125 122.837 119.800 -0.146 0.000 2.368 463 Q HA 0.079 4.419 4.340 0.000 0.000 0.331 463 Q C -1.577 174.379 176.000 -0.072 0.000 1.086 463 Q CA 0.332 56.083 55.803 -0.087 0.000 1.031 463 Q CB 0.615 29.310 28.738 -0.072 0.000 1.125 463 Q HN 0.488 nan 8.270 nan 0.000 0.389 464 P HA 0.112 nan 4.420 nan 0.000 0.274 464 P C -0.651 176.627 177.300 -0.036 0.000 1.673 464 P CA -0.086 62.990 63.100 -0.040 0.000 1.193 464 P CB 0.596 32.277 31.700 -0.030 0.000 1.571 465 D N 1.709 122.085 120.400 -0.041 0.000 2.133 465 D HA -0.155 4.486 4.640 0.000 0.000 0.195 465 D C 1.747 178.031 176.300 -0.026 0.000 0.997 465 D CA 1.688 55.671 54.000 -0.029 0.000 0.840 465 D CB -0.447 40.343 40.800 -0.017 0.000 0.947 465 D HN 0.253 nan 8.370 nan 0.000 0.452 466 A N 0.179 123.003 122.820 0.006 0.000 2.275 466 A HA 0.005 4.325 4.320 0.000 0.000 0.212 466 A C 1.895 179.460 177.584 -0.032 0.000 1.201 466 A CA 0.213 52.261 52.037 0.018 0.000 0.843 466 A CB -0.033 19.108 19.000 0.235 0.000 0.873 466 A HN -0.023 nan 8.150 nan 0.000 0.492 467 Q N 1.249 121.031 119.800 -0.030 0.000 2.096 467 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 467 Q C 1.221 177.189 176.000 -0.053 0.000 0.993 467 Q CA 2.453 58.238 55.803 -0.029 0.000 0.862 467 Q CB -0.322 28.403 28.738 -0.022 0.000 0.915 467 Q HN 0.640 nan 8.270 nan 0.000 0.416 468 D N -0.670 119.683 120.400 -0.079 0.000 2.178 468 D HA -0.125 4.515 4.640 0.000 0.000 0.201 468 D C 1.899 178.118 176.300 -0.136 0.000 0.980 468 D CA 1.172 55.120 54.000 -0.087 0.000 0.842 468 D CB -0.056 40.694 40.800 -0.085 0.000 0.948 468 D HN 0.389 nan 8.370 nan 0.000 0.472 469 I N 0.661 121.089 120.570 -0.236 0.000 2.252 469 I HA -0.208 3.963 4.170 0.000 0.000 0.245 469 I C 2.526 178.493 176.117 -0.251 0.000 1.102 469 I CA 0.540 61.623 61.300 -0.361 0.000 1.385 469 I CB -0.096 37.514 38.000 -0.650 0.000 1.064 469 I HN -0.030 nan 8.210 nan 0.000 0.414 470 L N 0.349 121.485 121.223 -0.146 0.000 2.131 470 L HA -0.235 4.105 4.340 0.000 0.000 0.210 470 L C 2.108 178.967 176.870 -0.019 0.000 1.092 470 L CA 1.269 56.068 54.840 -0.068 0.000 0.759 470 L CB -0.531 41.522 42.059 -0.010 0.000 0.903 470 L HN 0.306 nan 8.230 nan 0.000 0.435 471 D N -0.927 119.459 120.400 -0.023 0.000 2.117 471 D HA -0.136 4.504 4.640 0.000 0.000 0.198 471 D C 2.098 178.403 176.300 0.009 0.000 0.982 471 D CA 1.541 55.545 54.000 0.007 0.000 0.828 471 D CB -0.115 40.686 40.800 0.001 0.000 0.967 471 D HN 0.246 nan 8.370 nan 0.000 0.464 472 T N 1.650 116.192 114.554 -0.020 0.000 2.746 472 T HA -0.133 4.217 4.350 0.000 0.000 0.267 472 T C 1.942 176.641 174.700 -0.001 0.000 1.039 472 T CA 0.456 62.553 62.100 -0.005 0.000 1.142 472 T CB -0.337 68.526 68.868 -0.008 0.000 0.866 472 T HN 0.018 nan 8.240 nan 0.000 0.444 473 L N 1.552 122.746 121.223 -0.049 0.000 2.013 473 L HA -0.118 4.222 4.340 0.000 0.000 0.212 473 L C 2.252 179.163 176.870 0.069 0.000 1.073 473 L CA 1.872 56.687 54.840 -0.042 0.000 0.753 473 L CB -0.719 41.285 42.059 -0.092 0.000 0.890 473 L HN 0.281 nan 8.230 nan 0.000 0.432 474 E N -0.771 119.484 120.200 0.092 0.000 2.077 474 E HA -0.212 4.138 4.350 0.000 0.000 0.193 474 E C 1.819 178.487 176.600 0.113 0.000 0.989 474 E CA 1.249 57.716 56.400 0.112 0.000 0.800 474 E CB -0.142 29.621 29.700 0.105 0.000 0.746 474 E HN 0.569 nan 8.360 nan 0.000 0.452 475 D N 0.482 120.943 120.400 0.101 0.000 2.117 475 D HA -0.116 4.524 4.640 0.000 0.000 0.197 475 D C 1.630 178.047 176.300 0.195 0.000 0.987 475 D CA 0.762 54.835 54.000 0.121 0.000 0.829 475 D CB -0.287 40.562 40.800 0.082 0.000 0.961 475 D HN 0.091 nan 8.370 nan 0.000 0.460 476 N N 0.720 119.544 118.700 0.206 0.000 2.188 476 N HA -0.130 4.610 4.740 0.000 0.000 0.184 476 N C 1.781 177.584 175.510 0.489 0.000 1.018 476 N CA 0.434 53.698 53.050 0.357 0.000 0.858 476 N CB -0.223 38.484 38.487 0.367 0.000 0.989 476 N HN 0.124 nan 8.380 nan 0.000 0.426 477 R N 1.517 122.222 120.500 0.341 0.000 2.081 477 R HA -0.004 4.336 4.340 0.000 0.000 0.235 477 R C 1.065 177.523 176.300 0.263 0.000 1.131 477 R CA 1.176 57.459 56.100 0.304 0.000 0.960 477 R CB -0.435 29.963 30.300 0.164 0.000 0.856 477 R HN 0.260 nan 8.270 nan 0.000 0.436 478 N N -0.305 118.519 118.700 0.207 0.000 2.270 478 N HA -0.169 4.572 4.740 0.000 0.000 0.181 478 N C 1.437 177.048 175.510 0.168 0.000 1.016 478 N CA 1.034 54.174 53.050 0.150 0.000 0.870 478 N CB -0.525 38.030 38.487 0.113 0.000 0.979 478 N HN 0.321 nan 8.380 nan 0.000 0.431 479 W N 1.089 122.427 121.300 0.062 0.000 2.358 479 W HA -0.126 4.534 4.660 0.000 0.000 0.303 479 W C 1.724 178.226 176.519 -0.028 0.000 1.208 479 W CA 1.103 58.440 57.345 -0.013 0.000 1.274 479 W CB -0.522 28.894 29.460 -0.073 0.000 1.138 479 W HN -0.020 nan 8.180 nan 0.000 0.515 480 Y N 0.604 120.984 120.300 0.134 0.000 2.263 480 Y HA -0.219 4.331 4.550 0.000 0.000 0.292 480 Y C 2.675 178.498 175.900 -0.129 0.000 1.130 480 Y CA 2.165 60.225 58.100 -0.066 0.000 1.179 480 Y CB -1.182 37.377 38.460 0.165 0.000 0.998 480 Y HN 0.060 nan 8.280 nan 0.000 0.532 481 Q N 0.440 120.309 119.800 0.115 0.000 2.061 481 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 481 Q C 2.341 178.315 176.000 -0.043 0.000 0.984 481 Q CA 2.604 58.431 55.803 0.040 0.000 0.846 481 Q CB -0.461 28.304 28.738 0.045 0.000 0.902 481 Q HN 0.417 nan 8.270 nan 0.000 0.421 482 S N -1.371 114.265 115.700 -0.107 0.000 2.453 482 S HA -0.071 4.399 4.470 0.000 0.000 0.231 482 S C 1.697 176.155 174.600 -0.237 0.000 1.005 482 S CA 0.892 59.003 58.200 -0.149 0.000 0.949 482 S CB -0.156 62.954 63.200 -0.150 0.000 0.774 482 S HN 0.338 nan 8.310 nan 0.000 0.510 483 M N 1.453 120.832 119.600 -0.368 0.000 2.558 483 M HA 0.413 4.893 4.480 0.000 0.000 0.255 483 M C 0.119 176.304 176.300 -0.192 0.000 1.113 483 M CA -0.156 54.888 55.300 -0.427 0.000 1.097 483 M CB -0.628 31.480 32.600 -0.819 0.000 1.426 483 M HN 0.284 nan 8.290 nan 0.000 0.488 484 I N 3.228 123.736 120.570 -0.102 0.000 2.741 484 I HA -0.006 4.164 4.170 0.000 0.000 0.288 484 I C -1.614 174.476 176.117 -0.044 0.000 1.192 484 I CA -1.281 59.996 61.300 -0.039 0.000 1.426 484 I CB -0.096 37.897 38.000 -0.012 0.000 1.367 484 I HN 0.094 nan 8.210 nan 0.000 0.563 485 P HA 0.020 nan 4.420 nan 0.000 0.268 485 P C -1.234 176.056 177.300 -0.017 0.000 1.208 485 P CA -0.055 63.031 63.100 -0.023 0.000 0.777 485 P CB 0.618 32.313 31.700 -0.009 0.000 0.875 486 Q N 0.304 120.094 119.800 -0.017 0.000 2.304 486 Q HA 0.653 4.993 4.340 0.000 0.000 0.270 486 Q C -1.072 174.923 176.000 -0.008 0.000 1.035 486 Q CA -0.741 55.056 55.803 -0.012 0.000 0.781 486 Q CB 2.405 31.133 28.738 -0.016 0.000 1.261 486 Q HN 0.517 nan 8.270 nan 0.000 0.444 487 A N 3.376 126.194 122.820 -0.004 0.000 2.483 487 A HA 0.569 4.889 4.320 0.000 0.000 0.308 487 A C -1.576 176.007 177.584 -0.002 0.000 1.291 487 A CA -0.896 51.140 52.037 -0.003 0.000 0.774 487 A CB 0.087 19.086 19.000 -0.000 0.000 1.134 487 A HN 0.684 nan 8.150 nan 0.000 0.471 488 P HA 0.566 nan 4.420 nan 0.000 0.298 488 P C 0.418 177.718 177.300 -0.001 0.000 1.404 488 P CA 0.478 63.577 63.100 -0.002 0.000 0.795 488 P CB 0.364 32.062 31.700 -0.002 0.000 1.842 489 A N 0.000 122.820 122.820 -0.001 0.000 2.254 489 A HA 0.000 4.320 4.320 0.000 0.000 0.244 489 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 489 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 489 A HN 0.000 nan 8.150 nan 0.000 0.486