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 2r62_1_A DATA FIRST_RESID 160 DATA SEQUENCE INAEKPNVRF KDMAGNEEAK EEVVEIVDFL KYPERYANLG AKIPKGVLLV DATA SEQUENCE GPPGTGKTLL AKAVAGEAHV PFFSMGGSSF IEMFVGLGAS RVRDLFETAK DATA SEQUENCE KQAPSIIFID EIDAIGKXXX XXXXXXXNDE REQTLNQLLA EMDGFGSENA DATA SEQUENCE PVIVLAATNR PEILDPALMR PGRFDRQVLV DKPDFNGRVE ILKVHIKGVK DATA SEQUENCE LANDVNLQEV AKLTAGLAGA DLANIINEAA LLAGRNNQKE VRQQHLKEAV DATA SEQUENCE ERGIAGLEK 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 160 I HA 0.000 nan 4.170 nan 0.000 0.288 160 I C 0.000 176.148 176.117 0.052 0.000 1.063 160 I CA 0.000 61.330 61.300 0.050 0.000 1.566 160 I CB 0.000 38.029 38.000 0.048 0.000 1.214 161 N N 2.133 120.881 118.700 0.081 0.000 3.779 161 N HA -0.088 4.563 4.740 -0.149 0.000 0.279 161 N C -0.519 174.996 175.510 0.007 0.000 2.052 161 N CA 0.853 53.944 53.050 0.068 0.000 2.429 161 N CB 0.051 38.565 38.487 0.044 0.000 0.554 161 N HN 0.462 nan 8.380 nan 0.000 0.551 162 A N 3.509 126.281 122.820 -0.079 0.000 2.517 162 A HA 0.698 4.928 4.320 -0.149 0.000 0.280 162 A C 0.306 177.747 177.584 -0.238 0.000 1.353 162 A CA 0.182 52.094 52.037 -0.208 0.000 0.907 162 A CB 0.480 19.234 19.000 -0.410 0.000 1.495 162 A HN 0.768 nan 8.150 nan 0.000 0.506 163 E N -0.376 119.699 120.200 -0.208 0.000 2.239 163 E HA 0.593 4.853 4.350 -0.149 0.000 0.261 163 E C -0.851 175.677 176.600 -0.120 0.000 1.016 163 E CA -0.941 55.390 56.400 -0.116 0.000 0.882 163 E CB 1.187 30.868 29.700 -0.033 0.000 1.190 163 E HN 0.353 nan 8.360 nan 0.000 0.415 164 K N 2.364 122.712 120.400 -0.087 0.000 2.701 164 K HA 0.257 4.488 4.320 -0.149 0.000 0.212 164 K C -2.560 173.974 176.600 -0.111 0.000 1.035 164 K CA -1.995 54.245 56.287 -0.080 0.000 1.048 164 K CB 1.140 33.602 32.500 -0.063 0.000 1.234 164 K HN 0.523 nan 8.250 nan 0.000 0.540 165 P HA 0.033 nan 4.420 nan 0.000 0.271 165 P C -0.546 176.650 177.300 -0.175 0.000 1.238 165 P CA -0.252 62.733 63.100 -0.190 0.000 0.794 165 P CB 0.582 32.088 31.700 -0.324 0.000 0.959 166 N N 0.001 118.612 118.700 -0.149 0.000 3.228 166 N HA 0.320 4.970 4.740 -0.149 0.000 0.289 166 N C -1.363 174.068 175.510 -0.132 0.000 1.419 166 N CA -0.336 52.635 53.050 -0.132 0.000 1.088 166 N CB -0.380 38.051 38.487 -0.093 0.000 1.357 166 N HN 0.044 nan 8.380 nan 0.000 0.504 167 V N 1.424 121.239 119.914 -0.164 0.000 2.876 167 V HA 0.690 4.721 4.120 -0.149 0.000 0.312 167 V C -0.411 175.595 176.094 -0.148 0.000 1.085 167 V CA -0.973 61.243 62.300 -0.139 0.000 0.945 167 V CB 2.228 33.952 31.823 -0.164 0.000 1.017 167 V HN 0.268 nan 8.190 nan 0.000 0.428 168 R N 2.056 122.502 120.500 -0.089 0.000 2.566 168 R HA 0.454 4.705 4.340 -0.149 0.000 0.271 168 R C 0.402 176.739 176.300 0.063 0.000 1.071 168 R CA -0.730 55.307 56.100 -0.105 0.000 0.915 168 R CB 1.212 31.431 30.300 -0.134 0.000 1.228 168 R HN 0.662 nan 8.270 nan 0.000 0.449 169 F N 1.434 121.334 119.950 -0.084 0.000 2.088 169 F HA -0.319 4.118 4.527 -0.149 0.000 0.296 169 F C 1.533 177.296 175.800 -0.062 0.000 1.161 169 F CA 1.254 59.212 58.000 -0.070 0.000 1.236 169 F CB -0.104 38.860 39.000 -0.061 0.000 0.936 169 F HN 0.193 nan 8.300 nan 0.000 0.528 170 K N 1.223 121.730 120.400 0.179 0.000 2.243 170 K HA -0.037 4.193 4.320 -0.149 0.000 0.232 170 K C -0.199 176.415 176.600 0.023 0.000 1.237 170 K CA 0.519 56.847 56.287 0.069 0.000 1.161 170 K CB -0.512 32.019 32.500 0.052 0.000 1.505 170 K HN 0.347 nan 8.250 nan 0.000 0.271 171 D N 1.072 121.482 120.400 0.017 0.000 3.531 171 D HA -0.109 4.442 4.640 -0.149 0.000 0.443 171 D C 0.310 176.606 176.300 -0.007 0.000 0.722 171 D CA 0.136 54.130 54.000 -0.009 0.000 0.931 171 D CB -0.407 40.379 40.800 -0.024 0.000 1.666 171 D HN 0.431 nan 8.370 nan 0.000 0.244 172 M N 1.122 120.729 119.600 0.011 0.000 1.925 172 M HA 0.418 4.808 4.480 -0.149 0.000 0.193 172 M C 0.008 176.303 176.300 -0.009 0.000 1.361 172 M CA 1.803 57.107 55.300 0.007 0.000 1.092 172 M CB 0.395 33.010 32.600 0.025 0.000 0.920 172 M HN 0.017 nan 8.290 nan 0.000 0.430 173 A N -0.191 122.619 122.820 -0.016 0.000 3.241 173 A HA 0.456 4.687 4.320 -0.149 0.000 0.198 173 A C 0.374 177.941 177.584 -0.029 0.000 1.003 173 A CA 0.222 52.248 52.037 -0.019 0.000 1.134 173 A CB -0.755 18.284 19.000 0.065 0.000 1.289 173 A HN 1.159 nan 8.150 nan 0.000 0.623 174 G N 0.732 109.502 108.800 -0.049 0.000 2.366 174 G HA2 -0.296 3.574 3.960 -0.149 0.000 0.299 174 G HA3 -0.296 3.574 3.960 -0.149 0.000 0.299 174 G C 0.154 175.024 174.900 -0.050 0.000 1.020 174 G CA 0.648 45.718 45.100 -0.049 0.000 1.026 174 G HN 0.815 nan 8.290 nan 0.000 0.512 175 N N -0.273 118.386 118.700 -0.068 0.000 2.538 175 N HA 0.191 4.842 4.740 -0.149 0.000 0.291 175 N C -0.240 175.191 175.510 -0.131 0.000 1.323 175 N CA -0.376 52.620 53.050 -0.089 0.000 0.934 175 N CB 0.230 38.664 38.487 -0.087 0.000 1.255 175 N HN 0.371 nan 8.380 nan 0.000 0.509 176 E N 1.672 121.803 120.200 -0.114 0.000 2.159 176 E HA -0.032 4.228 4.350 -0.149 0.000 0.272 176 E C 0.709 177.242 176.600 -0.111 0.000 1.138 176 E CA 0.371 56.695 56.400 -0.128 0.000 0.915 176 E CB 0.401 30.053 29.700 -0.080 0.000 1.028 176 E HN 0.472 nan 8.360 nan 0.000 0.423 177 E N 2.075 122.194 120.200 -0.135 0.000 1.167 177 E HA -0.040 4.221 4.350 -0.149 0.000 0.205 177 E C 0.434 176.966 176.600 -0.113 0.000 0.977 177 E CA 0.708 57.046 56.400 -0.103 0.000 0.902 177 E CB -1.110 28.540 29.700 -0.084 0.000 4.818 177 E HN 0.278 nan 8.360 nan 0.000 0.613 178 A N 1.792 124.520 122.820 -0.154 0.000 2.013 178 A HA 0.243 4.473 4.320 -0.149 0.000 0.204 178 A C 2.061 179.498 177.584 -0.245 0.000 1.262 178 A CA 0.940 52.883 52.037 -0.155 0.000 0.800 178 A CB -0.071 18.846 19.000 -0.138 0.000 0.909 178 A HN 0.094 nan 8.150 nan 0.000 0.472 179 K N 0.396 120.556 120.400 -0.400 0.000 2.015 179 K HA -0.303 3.927 4.320 -0.149 0.000 0.220 179 K C 1.961 178.310 176.600 -0.418 0.000 1.055 179 K CA 1.955 57.778 56.287 -0.773 0.000 0.951 179 K CB -0.389 31.603 32.500 -0.846 0.000 0.725 179 K HN 0.664 nan 8.250 nan 0.000 0.449 180 E N 0.728 120.795 120.200 -0.222 0.000 2.132 180 E HA -0.305 3.955 4.350 -0.149 0.000 0.218 180 E C 1.849 178.412 176.600 -0.062 0.000 1.058 180 E CA 2.066 58.413 56.400 -0.088 0.000 0.882 180 E CB 0.064 29.724 29.700 -0.066 0.000 0.774 180 E HN 0.279 nan 8.360 nan 0.000 0.467 181 E N 0.391 120.545 120.200 -0.078 0.000 1.998 181 E HA -0.162 4.099 4.350 -0.149 0.000 0.196 181 E C 2.447 179.024 176.600 -0.038 0.000 1.003 181 E CA 1.213 57.586 56.400 -0.046 0.000 0.829 181 E CB -1.013 28.665 29.700 -0.038 0.000 0.777 181 E HN 0.260 nan 8.360 nan 0.000 0.460 182 V N 2.070 121.957 119.914 -0.045 0.000 2.353 182 V HA -0.302 3.729 4.120 -0.149 0.000 0.260 182 V C 2.709 178.869 176.094 0.109 0.000 1.091 182 V CA 1.966 64.278 62.300 0.020 0.000 1.088 182 V CB -0.895 30.912 31.823 -0.026 0.000 0.672 182 V HN 0.067 nan 8.190 nan 0.000 0.455 183 V N 0.884 120.876 119.914 0.130 0.000 2.317 183 V HA -0.364 3.667 4.120 -0.149 0.000 0.251 183 V C 2.556 178.639 176.094 -0.018 0.000 1.065 183 V CA 2.554 64.983 62.300 0.214 0.000 1.049 183 V CB -0.924 31.009 31.823 0.182 0.000 0.651 183 V HN 0.932 nan 8.190 nan 0.000 0.450 184 E N 0.063 120.186 120.200 -0.128 0.000 2.265 184 E HA -0.192 4.069 4.350 -0.149 0.000 0.196 184 E C 2.007 178.084 176.600 -0.871 0.000 0.996 184 E CA 1.615 57.786 56.400 -0.381 0.000 0.832 184 E CB -0.387 29.139 29.700 -0.289 0.000 0.756 184 E HN 0.627 nan 8.360 nan 0.000 0.491 185 I N 1.332 121.634 120.570 -0.446 0.000 2.761 185 I HA -0.158 3.922 4.170 -0.149 0.000 0.261 185 I C 2.070 178.126 176.117 -0.100 0.000 1.198 185 I CA 0.293 61.452 61.300 -0.236 0.000 1.482 185 I CB 0.031 38.080 38.000 0.081 0.000 1.100 185 I HN 0.056 nan 8.210 nan 0.000 0.445 186 V N 0.093 119.941 119.914 -0.111 0.000 2.239 186 V HA -0.278 3.752 4.120 -0.149 0.000 0.242 186 V C 2.284 178.328 176.094 -0.084 0.000 1.038 186 V CA 1.911 64.167 62.300 -0.072 0.000 1.002 186 V CB -0.798 30.959 31.823 -0.109 0.000 0.641 186 V HN 0.419 nan 8.190 nan 0.000 0.449 187 D N -0.185 120.141 120.400 -0.123 0.000 2.191 187 D HA -0.236 4.315 4.640 -0.149 0.000 0.195 187 D C 2.024 178.472 176.300 0.245 0.000 1.003 187 D CA 1.856 55.842 54.000 -0.022 0.000 0.867 187 D CB -0.140 40.692 40.800 0.053 0.000 0.926 187 D HN 0.521 nan 8.370 nan 0.000 0.450 188 F N 0.364 120.451 119.950 0.227 0.000 2.011 188 F HA -0.235 4.203 4.527 -0.149 0.000 0.296 188 F C 2.764 178.700 175.800 0.226 0.000 1.144 188 F CA 0.497 58.649 58.000 0.252 0.000 1.185 188 F CB -0.491 38.510 39.000 0.002 0.000 0.961 188 F HN -0.066 nan 8.300 nan 0.000 0.485 189 L N -0.195 121.217 121.223 0.315 0.000 2.083 189 L HA -0.220 4.030 4.340 -0.149 0.000 0.209 189 L C 2.347 179.261 176.870 0.073 0.000 1.083 189 L CA 0.996 55.943 54.840 0.179 0.000 0.752 189 L CB -0.513 41.625 42.059 0.132 0.000 0.899 189 L HN 0.050 nan 8.230 nan 0.000 0.433 190 K N 0.406 120.765 120.400 -0.068 0.000 1.991 190 K HA -0.156 4.074 4.320 -0.149 0.000 0.212 190 K C 0.152 176.540 176.600 -0.353 0.000 1.049 190 K CA 1.687 57.743 56.287 -0.385 0.000 0.932 190 K CB -0.197 31.827 32.500 -0.794 0.000 0.717 190 K HN 0.218 nan 8.250 nan 0.000 0.441 191 Y N 0.257 120.646 120.300 0.149 0.000 2.553 191 Y HA 0.313 4.774 4.550 -0.149 0.000 0.369 191 Y C -2.014 173.929 175.900 0.072 0.000 0.964 191 Y CA -2.882 55.244 58.100 0.043 0.000 1.156 191 Y CB 0.769 39.174 38.460 -0.092 0.000 1.218 191 Y HN 0.192 nan 8.280 nan 0.000 0.630 192 P HA -0.144 nan 4.420 nan 0.000 0.228 192 P C 1.026 178.478 177.300 0.254 0.000 1.151 192 P CA 1.184 64.513 63.100 0.381 0.000 0.770 192 P CB 0.734 32.576 31.700 0.236 0.000 0.786 193 E N 0.319 120.599 120.200 0.133 0.000 2.051 193 E HA -0.125 4.136 4.350 -0.149 0.000 0.189 193 E C 2.237 178.826 176.600 -0.019 0.000 0.979 193 E CA 0.673 57.111 56.400 0.063 0.000 0.803 193 E CB -0.598 29.131 29.700 0.048 0.000 0.761 193 E HN -0.129 nan 8.360 nan 0.000 0.451 194 R N -0.337 120.072 120.500 -0.152 0.000 2.133 194 R HA -0.214 4.036 4.340 -0.149 0.000 0.247 194 R C 1.909 178.102 176.300 -0.178 0.000 1.151 194 R CA 1.940 57.892 56.100 -0.246 0.000 0.971 194 R CB -0.833 29.233 30.300 -0.390 0.000 0.866 194 R HN 0.377 nan 8.270 nan 0.000 0.447 195 Y N -0.862 119.496 120.300 0.096 0.000 2.153 195 Y HA 0.112 4.573 4.550 -0.149 0.000 0.289 195 Y C 2.191 178.112 175.900 0.035 0.000 1.127 195 Y CA 0.528 58.668 58.100 0.066 0.000 1.131 195 Y CB -0.470 38.025 38.460 0.057 0.000 0.995 195 Y HN 0.182 nan 8.280 nan 0.000 0.505 196 A N 0.126 123.058 122.820 0.187 0.000 2.263 196 A HA -0.087 4.144 4.320 -0.149 0.000 0.205 196 A C 0.997 178.618 177.584 0.061 0.000 1.226 196 A CA 1.284 53.383 52.037 0.103 0.000 0.810 196 A CB -0.830 18.223 19.000 0.089 0.000 0.784 196 A HN 0.513 nan 8.150 nan 0.000 0.486 197 N N -1.437 117.295 118.700 0.053 0.000 2.382 197 N HA 0.207 4.857 4.740 -0.149 0.000 0.200 197 N C 1.182 176.711 175.510 0.032 0.000 1.122 197 N CA 0.230 53.296 53.050 0.026 0.000 0.870 197 N CB 0.086 38.573 38.487 0.000 0.000 1.176 197 N HN 0.375 nan 8.380 nan 0.000 0.474 198 L N -0.272 120.984 121.223 0.054 0.000 2.307 198 L HA 0.336 4.586 4.340 -0.149 0.000 0.211 198 L C 0.309 177.214 176.870 0.059 0.000 1.099 198 L CA 0.264 55.140 54.840 0.059 0.000 0.816 198 L CB -0.316 41.797 42.059 0.090 0.000 0.952 198 L HN 0.165 nan 8.230 nan 0.000 0.455 199 G N 0.545 109.386 108.800 0.068 0.000 3.445 199 G HA2 0.267 4.138 3.960 -0.149 0.000 0.680 199 G HA3 0.267 4.138 3.960 -0.149 0.000 0.680 199 G C -0.304 174.628 174.900 0.053 0.000 0.972 199 G CA -0.265 44.865 45.100 0.050 0.000 0.798 199 G HN 0.824 nan 8.290 nan 0.000 0.461 200 A N 0.431 123.274 122.820 0.039 0.000 2.586 200 A HA 0.811 5.042 4.320 -0.149 0.000 0.347 200 A C -0.616 176.942 177.584 -0.043 0.000 0.785 200 A CA 0.537 52.575 52.037 0.001 0.000 0.574 200 A CB 0.165 19.178 19.000 0.022 0.000 1.568 200 A HN 2.630 nan 8.150 nan 0.000 0.382 201 K N -0.281 120.032 120.400 -0.145 0.000 2.842 201 K HA 0.666 4.897 4.320 -0.149 0.000 0.293 201 K C -1.825 174.577 176.600 -0.331 0.000 1.068 201 K CA 0.187 56.296 56.287 -0.296 0.000 0.827 201 K CB 0.753 33.155 32.500 -0.164 0.000 1.524 201 K HN 1.912 nan 8.250 nan 0.000 0.368 202 I N 2.158 122.458 120.570 -0.450 0.000 2.884 202 I HA 0.372 4.452 4.170 -0.149 0.000 0.317 202 I C -2.390 173.603 176.117 -0.206 0.000 1.498 202 I CA -1.681 59.430 61.300 -0.316 0.000 0.796 202 I CB 1.393 39.182 38.000 -0.352 0.000 2.162 202 I HN 0.296 nan 8.210 nan 0.000 0.603 203 P HA 0.179 nan 4.420 nan 0.000 0.244 203 P C -1.017 176.290 177.300 0.012 0.000 1.723 203 P CA 0.438 63.529 63.100 -0.014 0.000 1.110 203 P CB -0.097 31.628 31.700 0.042 0.000 1.972 204 K N 0.700 121.096 120.400 -0.007 0.000 2.536 204 K HA 0.525 4.756 4.320 -0.149 0.000 0.269 204 K C 0.567 177.167 176.600 0.000 0.000 0.965 204 K CA -0.783 55.486 56.287 -0.030 0.000 0.860 204 K CB 2.192 34.663 32.500 -0.049 0.000 1.423 204 K HN 0.195 nan 8.250 nan 0.000 0.438 205 G N 0.141 108.899 108.800 -0.069 0.000 2.712 205 G HA2 0.395 4.266 3.960 -0.149 0.000 0.258 205 G HA3 0.395 4.266 3.960 -0.149 0.000 0.258 205 G C -0.635 174.432 174.900 0.278 0.000 1.241 205 G CA -0.206 44.958 45.100 0.107 0.000 0.923 205 G HN 0.199 nan 8.290 nan 0.000 0.548 206 V N -0.512 119.640 119.914 0.396 0.000 3.012 206 V HA 0.349 4.380 4.120 -0.149 0.000 0.307 206 V C -0.306 175.941 176.094 0.256 0.000 1.166 206 V CA -0.541 61.940 62.300 0.301 0.000 0.974 206 V CB 2.192 34.138 31.823 0.205 0.000 1.040 206 V HN 0.610 nan 8.190 nan 0.000 0.428 207 L N 4.293 125.595 121.223 0.132 0.000 2.825 207 L HA 0.444 4.694 4.340 -0.149 0.000 0.236 207 L C -0.240 176.636 176.870 0.010 0.000 1.301 207 L CA -0.316 54.519 54.840 -0.008 0.000 0.977 207 L CB 0.469 42.438 42.059 -0.150 0.000 1.300 207 L HN 0.528 nan 8.230 nan 0.000 0.486 208 L N 1.271 122.525 121.223 0.053 0.000 2.776 208 L HA -0.090 4.160 4.340 -0.149 0.000 0.283 208 L C 0.028 176.910 176.870 0.019 0.000 1.194 208 L CA 0.515 55.376 54.840 0.035 0.000 0.947 208 L CB -0.366 41.720 42.059 0.046 0.000 1.255 208 L HN 0.193 nan 8.230 nan 0.000 0.481 209 V N 3.483 123.398 119.914 0.001 0.000 2.841 209 V HA 1.020 5.051 4.120 -0.149 0.000 0.310 209 V C 0.057 176.146 176.094 -0.009 0.000 1.090 209 V CA 0.535 62.831 62.300 -0.008 0.000 0.930 209 V CB 1.970 33.780 31.823 -0.021 0.000 1.014 209 V HN 0.948 nan 8.190 nan 0.000 0.425 210 G N 5.661 114.456 108.800 -0.007 0.000 2.321 210 G HA2 0.461 4.331 3.960 -0.149 0.000 0.296 210 G HA3 0.461 4.331 3.960 -0.149 0.000 0.296 210 G C -3.304 171.592 174.900 -0.006 0.000 1.287 210 G CA 0.089 45.183 45.100 -0.010 0.000 0.846 210 G HN 0.635 nan 8.290 nan 0.000 0.508 211 P HA 0.174 nan 4.420 nan 0.000 0.273 211 P C -1.685 175.615 177.300 0.001 0.000 1.372 211 P CA 1.490 64.587 63.100 -0.004 0.000 0.736 211 P CB 0.051 31.746 31.700 -0.008 0.000 1.539 212 P HA 0.163 nan 4.420 nan 0.000 0.214 212 P C 0.612 177.918 177.300 0.009 0.000 1.144 212 P CA 1.160 64.264 63.100 0.006 0.000 0.884 212 P CB 0.032 31.734 31.700 0.004 0.000 0.784 213 G N -0.237 108.565 108.800 0.004 0.000 4.040 213 G HA2 0.397 4.268 3.960 -0.149 0.000 0.328 213 G HA3 0.397 4.268 3.960 -0.149 0.000 0.328 213 G C -0.104 174.795 174.900 -0.002 0.000 1.503 213 G CA -0.151 44.951 45.100 0.004 0.000 0.909 213 G HN 0.144 nan 8.290 nan 0.000 0.495 214 T N -2.144 112.408 114.554 -0.003 0.000 3.200 214 T HA 0.421 4.682 4.350 -0.149 0.000 0.284 214 T C 1.538 176.228 174.700 -0.018 0.000 1.009 214 T CA 0.377 62.469 62.100 -0.013 0.000 0.907 214 T CB 0.651 69.506 68.868 -0.021 0.000 1.120 214 T HN 1.573 nan 8.240 nan 0.000 0.534 215 G N 2.692 111.487 108.800 -0.008 0.000 2.176 215 G HA2 -0.362 3.508 3.960 -0.149 0.000 0.252 215 G HA3 -0.362 3.508 3.960 -0.149 0.000 0.252 215 G C 0.792 175.674 174.900 -0.030 0.000 1.024 215 G CA 0.575 45.666 45.100 -0.016 0.000 0.755 215 G HN 0.672 nan 8.290 nan 0.000 0.507 216 K N 0.415 120.806 120.400 -0.014 0.000 2.001 216 K HA -0.124 4.107 4.320 -0.149 0.000 0.214 216 K C 2.443 179.025 176.600 -0.030 0.000 1.050 216 K CA 2.457 58.737 56.287 -0.012 0.000 0.934 216 K CB -1.657 30.862 32.500 0.031 0.000 0.718 216 K HN 0.758 nan 8.250 nan 0.000 0.443 217 T N -0.403 114.174 114.554 0.039 0.000 3.052 217 T HA -0.043 4.217 4.350 -0.149 0.000 0.270 217 T C 1.418 176.097 174.700 -0.035 0.000 1.147 217 T CA 0.692 62.842 62.100 0.082 0.000 1.089 217 T CB -0.096 68.870 68.868 0.164 0.000 0.875 217 T HN 0.018 nan 8.240 nan 0.000 0.541 218 L N 0.111 121.295 121.223 -0.065 0.000 2.327 218 L HA 0.384 4.634 4.340 -0.149 0.000 0.192 218 L C 2.273 179.066 176.870 -0.129 0.000 1.158 218 L CA 0.848 55.633 54.840 -0.091 0.000 0.813 218 L CB -1.305 40.724 42.059 -0.050 0.000 1.021 218 L HN 0.253 nan 8.230 nan 0.000 0.481 219 L N 1.147 122.318 121.223 -0.087 0.000 2.113 219 L HA -0.299 3.951 4.340 -0.149 0.000 0.221 219 L C 2.524 179.342 176.870 -0.087 0.000 1.084 219 L CA 2.324 57.127 54.840 -0.061 0.000 0.787 219 L CB -1.120 40.882 42.059 -0.096 0.000 0.893 219 L HN 0.408 nan 8.230 nan 0.000 0.440 220 A N -0.542 122.145 122.820 -0.222 0.000 1.873 220 A HA -0.379 3.851 4.320 -0.149 0.000 0.219 220 A C 2.291 179.761 177.584 -0.190 0.000 1.269 220 A CA 2.857 54.658 52.037 -0.394 0.000 0.671 220 A CB -0.836 17.529 19.000 -1.059 0.000 0.842 220 A HN 0.591 nan 8.150 nan 0.000 0.460 221 K N -0.564 119.563 120.400 -0.455 0.000 2.074 221 K HA -0.098 4.132 4.320 -0.149 0.000 0.209 221 K C 2.080 178.455 176.600 -0.375 0.000 1.048 221 K CA 1.223 56.987 56.287 -0.873 0.000 0.926 221 K CB -0.421 31.556 32.500 -0.872 0.000 0.713 221 K HN 0.494 nan 8.250 nan 0.000 0.444 222 A N 1.006 123.724 122.820 -0.169 0.000 2.259 222 A HA -0.068 4.163 4.320 -0.149 0.000 0.212 222 A C 2.019 179.581 177.584 -0.037 0.000 1.178 222 A CA 1.030 53.046 52.037 -0.034 0.000 0.734 222 A CB -0.421 18.694 19.000 0.193 0.000 0.774 222 A HN 0.105 nan 8.150 nan 0.000 0.481 223 V N -1.550 118.370 119.914 0.010 0.000 3.125 223 V HA 0.041 4.071 4.120 -0.149 0.000 0.249 223 V C 2.687 178.746 176.094 -0.059 0.000 1.113 223 V CA 1.004 63.294 62.300 -0.017 0.000 1.106 223 V CB -0.850 31.043 31.823 0.117 0.000 0.768 223 V HN 0.526 nan 8.190 nan 0.000 0.468 224 A N 1.671 124.480 122.820 -0.017 0.000 1.824 224 A HA -0.035 4.196 4.320 -0.149 0.000 0.215 224 A C 2.428 179.930 177.584 -0.135 0.000 1.209 224 A CA 1.928 53.968 52.037 0.005 0.000 0.614 224 A CB -1.571 17.499 19.000 0.117 0.000 0.852 224 A HN 0.486 nan 8.150 nan 0.000 0.447 225 G N -0.791 107.879 108.800 -0.217 0.000 2.517 225 G HA2 -0.288 3.582 3.960 -0.149 0.000 0.222 225 G HA3 -0.288 3.582 3.960 -0.149 0.000 0.222 225 G C 1.385 176.048 174.900 -0.395 0.000 1.109 225 G CA 1.568 46.496 45.100 -0.287 0.000 0.746 225 G HN 0.579 nan 8.290 nan 0.000 0.576 226 E N 0.279 120.249 120.200 -0.383 0.000 2.208 226 E HA 0.174 4.434 4.350 -0.149 0.000 0.193 226 E C 2.293 178.690 176.600 -0.339 0.000 0.988 226 E CA 1.085 57.207 56.400 -0.464 0.000 0.828 226 E CB -0.169 29.127 29.700 -0.673 0.000 0.763 226 E HN 0.341 nan 8.360 nan 0.000 0.478 227 A N -1.310 121.377 122.820 -0.221 0.000 2.431 227 A HA 0.232 4.462 4.320 -0.149 0.000 0.239 227 A C -0.264 177.400 177.584 0.133 0.000 1.230 227 A CA 0.372 52.397 52.037 -0.020 0.000 0.928 227 A CB -0.420 18.565 19.000 -0.026 0.000 1.006 227 A HN 0.401 nan 8.150 nan 0.000 0.520 228 H N -1.865 117.158 119.070 -0.077 0.000 3.047 228 H HA -0.171 4.295 4.556 -0.149 0.000 0.263 228 H C 0.252 175.566 175.328 -0.024 0.000 1.168 228 H CA 0.677 56.694 56.048 -0.051 0.000 1.152 228 H CB -2.659 27.077 29.762 -0.044 0.000 1.278 228 H HN 0.785 nan 8.280 nan 0.000 0.339 229 V N -3.185 116.768 119.914 0.066 0.000 2.834 229 V HA 0.727 4.758 4.120 -0.149 0.000 0.313 229 V C -2.156 173.971 176.094 0.056 0.000 1.060 229 V CA -2.418 59.930 62.300 0.079 0.000 0.989 229 V CB 2.253 34.137 31.823 0.101 0.000 1.041 229 V HN -0.138 nan 8.190 nan 0.000 0.459 230 P HA 0.289 nan 4.420 nan 0.000 0.274 230 P C -0.853 176.474 177.300 0.044 0.000 1.260 230 P CA 0.009 63.056 63.100 -0.089 0.000 0.793 230 P CB 0.273 31.748 31.700 -0.375 0.000 1.048 231 F N -0.323 119.462 119.950 -0.274 0.000 2.790 231 F HA 0.402 4.839 4.527 -0.149 0.000 0.371 231 F C -0.697 175.087 175.800 -0.027 0.000 1.293 231 F CA -0.894 57.058 58.000 -0.080 0.000 1.205 231 F CB -0.362 38.600 39.000 -0.063 0.000 1.047 231 F HN -0.030 nan 8.300 nan 0.000 0.510 232 F N 1.688 121.577 119.950 -0.101 0.000 2.623 232 F HA 0.308 4.745 4.527 -0.150 0.000 0.383 232 F C 0.717 176.348 175.800 -0.280 0.000 1.077 232 F CA 0.233 58.149 58.000 -0.139 0.000 1.268 232 F CB -0.049 38.865 39.000 -0.142 0.000 1.053 232 F HN 0.219 nan 8.300 nan 0.000 0.571 233 S N 2.753 118.426 115.700 -0.044 0.000 2.188 233 S HA 0.077 4.458 4.470 -0.149 0.000 0.261 233 S C 0.126 174.685 174.600 -0.069 0.000 0.745 233 S CA -0.950 57.164 58.200 -0.143 0.000 0.907 233 S CB -0.262 62.734 63.200 -0.339 0.000 1.276 233 S HN 0.823 nan 8.310 nan 0.000 0.393 234 M N 2.527 122.098 119.600 -0.047 0.000 2.159 234 M HA 0.195 4.585 4.480 -0.149 0.000 0.263 234 M C 0.981 177.248 176.300 -0.056 0.000 1.063 234 M CA 2.667 57.956 55.300 -0.019 0.000 1.110 234 M CB -0.502 32.098 32.600 -0.000 0.000 1.374 234 M HN 1.602 nan 8.290 nan 0.000 0.411 235 G N -0.545 108.174 108.800 -0.136 0.000 2.719 235 G HA2 -0.110 3.761 3.960 -0.149 0.000 0.686 235 G HA3 -0.110 3.761 3.960 -0.149 0.000 0.686 235 G C -0.036 174.793 174.900 -0.118 0.000 1.201 235 G CA -0.571 44.392 45.100 -0.228 0.000 0.768 235 G HN 0.691 nan 8.290 nan 0.000 0.629 236 G N 0.722 109.441 108.800 -0.136 0.000 2.369 236 G HA2 0.567 4.438 3.960 -0.149 0.000 0.287 236 G HA3 0.567 4.438 3.960 -0.149 0.000 0.287 236 G C 1.052 175.946 174.900 -0.011 0.000 1.009 236 G CA 1.330 46.401 45.100 -0.049 0.000 1.393 236 G HN 2.159 nan 8.290 nan 0.000 0.432 237 S N 0.255 115.977 115.700 0.037 0.000 5.839 237 S HA 0.068 4.449 4.470 -0.149 0.000 0.120 237 S C 1.650 176.294 174.600 0.074 0.000 1.161 237 S CA 0.531 58.756 58.200 0.042 0.000 1.301 237 S CB 0.011 63.221 63.200 0.018 0.000 2.063 237 S HN 0.252 nan 8.310 nan 0.000 0.666 238 S N 0.971 116.706 115.700 0.059 0.000 2.711 238 S HA 0.311 4.691 4.470 -0.149 0.000 0.237 238 S C 0.570 175.185 174.600 0.024 0.000 0.971 238 S CA 0.307 58.524 58.200 0.028 0.000 0.964 238 S CB -0.795 62.398 63.200 -0.012 0.000 0.775 238 S HN 0.464 nan 8.310 nan 0.000 0.540 239 F N 0.612 120.569 119.950 0.012 0.000 2.437 239 F HA 0.260 4.695 4.527 -0.153 0.000 0.288 239 F C 1.683 177.503 175.800 0.033 0.000 1.085 239 F CA 0.389 58.401 58.000 0.020 0.000 1.430 239 F CB 0.152 39.159 39.000 0.012 0.000 1.120 239 F HN 0.178 nan 8.300 nan 0.000 0.556 240 I N -0.000 120.723 120.570 0.255 0.000 2.493 240 I HA -0.245 3.836 4.170 -0.149 0.000 0.254 240 I C 2.056 178.250 176.117 0.128 0.000 1.160 240 I CA 1.342 62.745 61.300 0.172 0.000 1.445 240 I CB -0.494 37.570 38.000 0.106 0.000 1.086 240 I HN 0.202 nan 8.210 nan 0.000 0.433 241 E N 0.553 120.807 120.200 0.091 0.000 2.478 241 E HA -0.095 4.166 4.350 -0.149 0.000 0.198 241 E C 0.521 177.139 176.600 0.030 0.000 1.046 241 E CA 0.493 56.921 56.400 0.046 0.000 0.870 241 E CB 0.374 30.087 29.700 0.023 0.000 0.818 241 E HN 0.143 nan 8.360 nan 0.000 0.527 242 M N 0.875 120.490 119.600 0.025 0.000 2.046 242 M HA 0.179 4.570 4.480 -0.149 0.000 0.309 242 M C -0.155 176.214 176.300 0.115 0.000 0.935 242 M CA -0.661 54.634 55.300 -0.008 0.000 0.915 242 M CB 0.668 33.139 32.600 -0.216 0.000 1.474 242 M HN 0.046 nan 8.290 nan 0.000 0.415 243 F N 3.858 123.804 119.950 -0.007 0.000 1.988 243 F HA 0.033 4.562 4.527 0.003 0.000 0.303 243 F C 0.669 176.491 175.800 0.037 0.000 1.423 243 F CA 0.383 58.397 58.000 0.022 0.000 1.187 243 F CB 0.286 39.292 39.000 0.010 0.000 0.919 243 F HN 0.345 nan 8.300 nan 0.000 0.526 244 V N 0.188 119.690 119.914 -0.687 0.000 2.617 244 V HA 0.723 4.753 4.120 -0.149 0.000 0.298 244 V C 0.025 175.980 176.094 -0.232 0.000 1.048 244 V CA -0.591 61.349 62.300 -0.600 0.000 0.964 244 V CB 0.312 31.611 31.823 -0.873 0.000 1.004 244 V HN 1.207 nan 8.190 nan 0.000 0.466 245 G N 2.175 110.888 108.800 -0.146 0.000 2.915 245 G HA2 -0.002 3.868 3.960 -0.149 0.000 0.686 245 G HA3 -0.002 3.868 3.960 -0.149 0.000 0.686 245 G C -0.259 174.605 174.900 -0.059 0.000 1.414 245 G CA -0.102 44.952 45.100 -0.077 0.000 1.053 245 G HN 2.470 nan 8.290 nan 0.000 0.598 246 L N 0.121 121.320 121.223 -0.040 0.000 3.634 246 L HA -0.121 4.130 4.340 -0.149 0.000 0.647 246 L C 1.422 178.229 176.870 -0.105 0.000 1.199 246 L CA 1.393 56.204 54.840 -0.050 0.000 1.027 246 L CB -1.035 40.995 42.059 -0.048 0.000 1.511 246 L HN 1.913 nan 8.230 nan 0.000 0.855 247 G N 0.547 109.295 108.800 -0.087 0.000 2.831 247 G HA2 0.444 4.314 3.960 -0.149 0.000 0.200 247 G HA3 0.444 4.314 3.960 -0.149 0.000 0.200 247 G C 0.592 175.390 174.900 -0.169 0.000 1.130 247 G CA 0.447 45.356 45.100 -0.318 0.000 0.678 247 G HN 0.808 nan 8.290 nan 0.000 0.795 248 A N 1.065 124.014 122.820 0.214 0.000 3.245 248 A HA 0.668 4.898 4.320 -0.149 0.000 0.282 248 A C 1.018 178.666 177.584 0.105 0.000 1.417 248 A CA 0.181 52.375 52.037 0.260 0.000 1.149 248 A CB -0.008 19.150 19.000 0.263 0.000 1.155 248 A HN 0.150 nan 8.150 nan 0.000 0.602 249 S N -0.563 115.163 115.700 0.043 0.000 2.506 249 S HA 0.100 4.481 4.470 -0.149 0.000 0.219 249 S C 1.737 176.350 174.600 0.022 0.000 1.031 249 S CA 0.051 58.264 58.200 0.021 0.000 0.911 249 S CB 0.148 63.345 63.200 -0.005 0.000 0.812 249 S HN 0.743 nan 8.310 nan 0.000 0.497 250 R N 1.120 121.634 120.500 0.023 0.000 2.397 250 R HA 0.259 4.509 4.340 -0.149 0.000 0.241 250 R C 0.811 177.146 176.300 0.058 0.000 0.914 250 R CA 0.306 56.422 56.100 0.026 0.000 1.071 250 R CB 0.256 30.558 30.300 0.004 0.000 1.116 250 R HN 0.196 nan 8.270 nan 0.000 0.524 251 V N -0.013 119.966 119.914 0.107 0.000 2.795 251 V HA 0.109 4.139 4.120 -0.149 0.000 0.243 251 V C 2.086 178.285 176.094 0.175 0.000 1.069 251 V CA 1.042 63.443 62.300 0.169 0.000 1.089 251 V CB -0.147 31.859 31.823 0.305 0.000 0.756 251 V HN 0.224 nan 8.190 nan 0.000 0.471 252 R N 0.021 120.595 120.500 0.124 0.000 2.334 252 R HA 0.037 4.288 4.340 -0.149 0.000 0.212 252 R C 0.680 177.022 176.300 0.071 0.000 0.897 252 R CA 0.397 56.552 56.100 0.092 0.000 1.056 252 R CB 0.245 30.563 30.300 0.030 0.000 1.046 252 R HN 0.403 nan 8.270 nan 0.000 0.513 253 D N 0.417 120.852 120.400 0.057 0.000 2.340 253 D HA -0.022 4.529 4.640 -0.149 0.000 0.217 253 D C 1.145 177.448 176.300 0.005 0.000 1.081 253 D CA 0.076 54.092 54.000 0.027 0.000 0.842 253 D CB 0.624 41.437 40.800 0.021 0.000 0.934 253 D HN 0.164 nan 8.370 nan 0.000 0.511 254 L N -0.855 120.381 121.223 0.022 0.000 2.102 254 L HA 0.105 4.355 4.340 -0.149 0.000 0.202 254 L C 1.644 178.388 176.870 -0.210 0.000 1.076 254 L CA 1.235 56.031 54.840 -0.073 0.000 0.761 254 L CB -0.210 41.814 42.059 -0.059 0.000 0.921 254 L HN -0.121 nan 8.230 nan 0.000 0.444 255 F N 0.346 120.162 119.950 -0.223 0.000 2.134 255 F HA -0.194 4.242 4.527 -0.150 0.000 0.299 255 F C 2.601 178.209 175.800 -0.319 0.000 1.097 255 F CA 1.786 59.594 58.000 -0.320 0.000 1.264 255 F CB -0.403 38.358 39.000 -0.399 0.000 1.001 255 F HN 0.213 nan 8.300 nan 0.000 0.479 256 E N -0.070 120.104 120.200 -0.044 0.000 2.118 256 E HA -0.212 4.048 4.350 -0.149 0.000 0.195 256 E C 1.968 178.487 176.600 -0.134 0.000 0.992 256 E CA 1.894 58.261 56.400 -0.056 0.000 0.804 256 E CB -0.051 29.641 29.700 -0.013 0.000 0.741 256 E HN 0.384 nan 8.360 nan 0.000 0.458 257 T N 0.653 115.071 114.554 -0.227 0.000 2.607 257 T HA -0.223 4.037 4.350 -0.149 0.000 0.267 257 T C 1.990 176.359 174.700 -0.552 0.000 1.049 257 T CA 1.626 63.526 62.100 -0.333 0.000 1.162 257 T CB -0.526 68.089 68.868 -0.421 0.000 0.863 257 T HN 0.320 nan 8.240 nan 0.000 0.424 258 A N 1.524 123.828 122.820 -0.861 0.000 1.902 258 A HA -0.089 4.142 4.320 -0.149 0.000 0.217 258 A C 2.289 179.734 177.584 -0.233 0.000 1.181 258 A CA 1.837 53.448 52.037 -0.710 0.000 0.623 258 A CB -0.637 17.970 19.000 -0.654 0.000 0.818 258 A HN 0.473 nan 8.150 nan 0.000 0.443 259 K N -0.350 119.956 120.400 -0.157 0.000 2.152 259 K HA -0.194 4.037 4.320 -0.149 0.000 0.206 259 K C 1.701 178.308 176.600 0.012 0.000 1.048 259 K CA 1.430 57.715 56.287 -0.005 0.000 0.933 259 K CB -0.042 32.484 32.500 0.045 0.000 0.721 259 K HN 0.352 nan 8.250 nan 0.000 0.447 260 K N 0.911 121.296 120.400 -0.025 0.000 1.995 260 K HA -0.098 4.133 4.320 -0.149 0.000 0.217 260 K C 0.723 177.347 176.600 0.041 0.000 1.030 260 K CA 1.147 57.442 56.287 0.013 0.000 0.971 260 K CB -0.712 31.794 32.500 0.011 0.000 0.775 260 K HN 0.202 nan 8.250 nan 0.000 0.446 261 Q N 1.146 120.986 119.800 0.067 0.000 2.388 261 Q HA 0.251 4.501 4.340 -0.149 0.000 0.246 261 Q C -0.639 175.456 176.000 0.159 0.000 1.246 261 Q CA -0.321 55.583 55.803 0.168 0.000 0.895 261 Q CB 0.187 29.154 28.738 0.382 0.000 1.510 261 Q HN 0.275 nan 8.270 nan 0.000 0.503 262 A N 3.640 126.531 122.820 0.117 0.000 2.454 262 A HA 0.789 5.020 4.320 -0.149 0.000 0.302 262 A C -2.484 175.166 177.584 0.110 0.000 1.079 262 A CA -1.540 50.561 52.037 0.108 0.000 0.731 262 A CB 1.002 20.050 19.000 0.081 0.000 1.299 262 A HN 0.417 nan 8.150 nan 0.000 0.413 263 P HA 0.607 nan 4.420 nan 0.000 0.274 263 P C -0.421 176.969 177.300 0.150 0.000 1.237 263 P CA -0.053 63.121 63.100 0.123 0.000 0.793 263 P CB 1.363 33.138 31.700 0.124 0.000 0.977 264 S N -0.049 115.744 115.700 0.154 0.000 2.800 264 S HA 0.599 4.980 4.470 -0.149 0.000 0.293 264 S C -0.701 174.001 174.600 0.169 0.000 1.209 264 S CA -0.595 57.733 58.200 0.214 0.000 0.884 264 S CB 0.793 64.231 63.200 0.397 0.000 1.244 264 S HN 0.384 nan 8.310 nan 0.000 0.540 265 I N 1.480 122.166 120.570 0.195 0.000 2.468 265 I HA 0.389 4.470 4.170 -0.149 0.000 0.285 265 I C -1.698 174.423 176.117 0.006 0.000 1.039 265 I CA -0.483 60.886 61.300 0.114 0.000 1.074 265 I CB 1.336 39.441 38.000 0.175 0.000 1.228 265 I HN 0.402 nan 8.210 nan 0.000 0.436 266 I N 6.849 127.373 120.570 -0.078 0.000 2.312 266 I HA 0.232 4.313 4.170 -0.149 0.000 0.291 266 I C -0.508 175.559 176.117 -0.083 0.000 1.031 266 I CA -0.222 60.958 61.300 -0.200 0.000 1.293 266 I CB 0.273 37.993 38.000 -0.466 0.000 1.403 266 I HN 0.314 nan 8.210 nan 0.000 0.484 267 F N 7.989 127.730 119.950 -0.349 0.000 2.325 267 F HA 0.572 5.011 4.527 -0.147 0.000 0.369 267 F C -0.317 175.399 175.800 -0.140 0.000 1.095 267 F CA -1.161 56.696 58.000 -0.237 0.000 1.082 267 F CB 0.403 39.179 39.000 -0.373 0.000 1.289 267 F HN 0.179 nan 8.300 nan 0.000 0.462 268 I N 4.124 124.434 120.570 -0.433 0.000 2.696 268 I HA 0.119 4.199 4.170 -0.149 0.000 0.284 268 I C 0.510 176.100 176.117 -0.877 0.000 1.129 268 I CA 0.036 61.058 61.300 -0.462 0.000 1.410 268 I CB 0.453 38.371 38.000 -0.136 0.000 1.399 268 I HN 0.511 nan 8.210 nan 0.000 0.579 269 D N 3.258 123.307 120.400 -0.585 0.000 2.277 269 D HA 0.145 4.696 4.640 -0.149 0.000 0.250 269 D C -0.180 175.995 176.300 -0.209 0.000 1.032 269 D CA -0.339 53.387 54.000 -0.457 0.000 0.947 269 D CB 0.966 41.606 40.800 -0.266 0.000 1.159 269 D HN 0.448 nan 8.370 nan 0.000 0.460 270 E N 2.035 122.166 120.200 -0.116 0.000 1.666 270 E HA -0.235 4.025 4.350 -0.149 0.000 0.166 270 E C 1.464 178.020 176.600 -0.073 0.000 1.213 270 E CA -0.226 56.137 56.400 -0.061 0.000 0.524 270 E CB -0.630 29.052 29.700 -0.029 0.000 1.037 270 E HN 0.383 nan 8.360 nan 0.000 0.270 271 I N 1.555 122.065 120.570 -0.100 0.000 2.181 271 I HA -0.437 3.644 4.170 -0.149 0.000 0.240 271 I C 1.887 177.969 176.117 -0.057 0.000 1.006 271 I CA 2.579 63.824 61.300 -0.090 0.000 1.284 271 I CB -1.391 36.520 38.000 -0.149 0.000 0.990 271 I HN 0.475 nan 8.210 nan 0.000 0.408 272 D N 1.143 121.511 120.400 -0.054 0.000 2.968 272 D HA -0.357 4.193 4.640 -0.149 0.000 0.215 272 D C 2.108 178.395 176.300 -0.022 0.000 1.086 272 D CA 2.418 56.398 54.000 -0.033 0.000 0.891 272 D CB -0.726 40.059 40.800 -0.024 0.000 1.019 272 D HN 0.519 nan 8.370 nan 0.000 0.494 273 A N 0.917 123.728 122.820 -0.015 0.000 1.906 273 A HA -0.244 3.986 4.320 -0.149 0.000 0.222 273 A C 1.045 178.627 177.584 -0.003 0.000 1.282 273 A CA 1.462 53.501 52.037 0.003 0.000 0.675 273 A CB -1.205 17.802 19.000 0.012 0.000 0.838 273 A HN 0.369 nan 8.150 nan 0.000 0.469 274 I N -0.460 120.094 120.570 -0.026 0.000 2.996 274 I HA 0.187 4.267 4.170 -0.149 0.000 0.310 274 I C 1.458 177.534 176.117 -0.068 0.000 1.225 274 I CA 1.614 62.871 61.300 -0.072 0.000 1.442 274 I CB -1.457 36.501 38.000 -0.070 0.000 1.334 274 I HN 0.696 nan 8.210 nan 0.000 0.550 275 G N 7.194 115.933 108.800 -0.101 0.000 2.083 275 G HA2 -0.113 3.757 3.960 -0.149 0.000 0.199 275 G HA3 -0.113 3.757 3.960 -0.149 0.000 0.199 275 G C 0.168 175.050 174.900 -0.029 0.000 2.367 275 G CA -0.530 44.532 45.100 -0.064 0.000 1.555 275 G HN 0.491 nan 8.290 nan 0.000 0.490 288 D N 0.302 120.712 120.400 0.017 0.000 4.959 288 D HA -0.181 4.370 4.640 -0.149 0.000 0.313 288 D C -0.155 176.168 176.300 0.038 0.000 2.491 288 D CA 1.389 55.400 54.000 0.020 0.000 1.123 288 D CB -0.241 40.564 40.800 0.008 0.000 1.160 288 D HN 0.512 nan 8.370 nan 0.000 1.324 289 E N -0.610 119.613 120.200 0.039 0.000 2.925 289 E HA 0.083 4.344 4.350 -0.149 0.000 0.109 289 E C -0.419 176.207 176.600 0.043 0.000 0.832 289 E CA -0.163 56.270 56.400 0.056 0.000 1.502 289 E CB 0.430 30.160 29.700 0.050 0.000 0.930 289 E HN 0.181 nan 8.360 nan 0.000 0.374 290 R N 0.575 121.094 120.500 0.031 0.000 3.076 290 R HA 0.318 4.569 4.340 -0.149 0.000 0.239 290 R C -0.865 175.441 176.300 0.010 0.000 1.392 290 R CA -0.664 55.447 56.100 0.019 0.000 1.044 290 R CB 0.395 30.701 30.300 0.010 0.000 1.389 290 R HN 0.040 nan 8.270 nan 0.000 0.498 291 E N 1.159 121.358 120.200 -0.002 0.000 2.383 291 E HA 0.027 4.288 4.350 -0.149 0.000 0.264 291 E C -0.484 176.097 176.600 -0.033 0.000 1.050 291 E CA 0.015 56.404 56.400 -0.019 0.000 0.896 291 E CB 1.666 31.354 29.700 -0.021 0.000 0.982 291 E HN 0.598 nan 8.360 nan 0.000 0.424 292 Q N 1.251 121.014 119.800 -0.062 0.000 2.305 292 Q HA -0.022 4.229 4.340 -0.149 0.000 0.176 292 Q C 1.155 177.072 176.000 -0.139 0.000 0.708 292 Q CA 0.475 56.233 55.803 -0.075 0.000 0.888 292 Q CB 0.167 28.875 28.738 -0.050 0.000 1.240 292 Q HN 0.572 nan 8.270 nan 0.000 0.392 293 T N 2.266 116.680 114.554 -0.234 0.000 2.857 293 T HA -0.077 4.184 4.350 -0.149 0.000 0.266 293 T C 1.698 176.235 174.700 -0.271 0.000 1.048 293 T CA 1.161 62.996 62.100 -0.441 0.000 1.139 293 T CB -0.176 68.181 68.868 -0.851 0.000 0.874 293 T HN 0.144 nan 8.240 nan 0.000 0.455 294 L N 2.357 123.478 121.223 -0.170 0.000 1.997 294 L HA -0.143 4.108 4.340 -0.149 0.000 0.216 294 L C 0.769 177.594 176.870 -0.076 0.000 1.074 294 L CA 1.733 56.518 54.840 -0.091 0.000 0.763 294 L CB -0.980 41.046 42.059 -0.054 0.000 0.890 294 L HN 0.199 nan 8.230 nan 0.000 0.434 295 N N -0.494 118.157 118.700 -0.081 0.000 2.926 295 N HA 0.003 4.654 4.740 -0.149 0.000 0.284 295 N C 0.649 176.110 175.510 -0.081 0.000 1.303 295 N CA 0.116 53.127 53.050 -0.065 0.000 1.062 295 N CB 0.115 38.570 38.487 -0.052 0.000 1.389 295 N HN 0.601 nan 8.380 nan 0.000 0.538 296 Q N -0.441 119.302 119.800 -0.095 0.000 2.274 296 Q HA 0.184 4.435 4.340 -0.149 0.000 0.172 296 Q C 1.557 177.494 176.000 -0.105 0.000 0.613 296 Q CA -0.132 55.609 55.803 -0.104 0.000 0.789 296 Q CB -0.195 28.461 28.738 -0.136 0.000 1.125 296 Q HN 0.390 nan 8.270 nan 0.000 0.501 297 L N 0.353 121.522 121.223 -0.090 0.000 2.556 297 L HA -0.099 4.151 4.340 -0.149 0.000 0.230 297 L C 1.388 178.167 176.870 -0.153 0.000 1.163 297 L CA 0.721 55.489 54.840 -0.118 0.000 0.819 297 L CB -0.694 41.369 42.059 0.006 0.000 0.939 297 L HN 0.072 nan 8.230 nan 0.000 0.452 298 L N 0.268 121.428 121.223 -0.106 0.000 2.622 298 L HA 0.076 4.327 4.340 -0.149 0.000 0.233 298 L C 2.321 179.130 176.870 -0.102 0.000 1.156 298 L CA 1.218 56.001 54.840 -0.094 0.000 0.866 298 L CB -0.798 41.229 42.059 -0.052 0.000 0.980 298 L HN 0.428 nan 8.230 nan 0.000 0.448 299 A N -1.270 121.472 122.820 -0.130 0.000 1.983 299 A HA 0.089 4.320 4.320 -0.149 0.000 0.207 299 A C 2.136 179.650 177.584 -0.117 0.000 1.412 299 A CA -0.020 51.953 52.037 -0.106 0.000 0.750 299 A CB -0.076 18.863 19.000 -0.102 0.000 1.047 299 A HN 0.194 nan 8.150 nan 0.000 0.504 300 E N 0.444 120.486 120.200 -0.263 0.000 2.058 300 E HA -0.181 4.080 4.350 -0.149 0.000 0.194 300 E C 1.774 178.206 176.600 -0.280 0.000 0.997 300 E CA 1.288 57.416 56.400 -0.454 0.000 0.801 300 E CB -0.438 28.503 29.700 -1.265 0.000 0.746 300 E HN 0.623 nan 8.360 nan 0.000 0.450 301 M N 0.861 120.303 119.600 -0.263 0.000 2.706 301 M HA -0.151 4.240 4.480 -0.149 0.000 0.251 301 M C 0.219 176.480 176.300 -0.066 0.000 1.070 301 M CA 0.937 56.147 55.300 -0.150 0.000 1.073 301 M CB -0.152 32.298 32.600 -0.251 0.000 1.449 301 M HN 0.013 nan 8.290 nan 0.000 0.531 302 D N -1.006 119.381 120.400 -0.021 0.000 3.106 302 D HA 0.248 4.799 4.640 -0.149 0.000 0.216 302 D C 0.708 177.021 176.300 0.022 0.000 1.540 302 D CA 0.151 54.144 54.000 -0.012 0.000 1.389 302 D CB -0.266 40.507 40.800 -0.044 0.000 1.080 302 D HN 0.186 nan 8.370 nan 0.000 0.270 303 G N -0.812 107.997 108.800 0.016 0.000 2.524 303 G HA2 0.615 4.486 3.960 -0.149 0.000 0.310 303 G HA3 0.615 4.486 3.960 -0.149 0.000 0.310 303 G C -1.001 173.948 174.900 0.082 0.000 1.279 303 G CA -0.835 44.225 45.100 -0.066 0.000 0.974 303 G HN 0.228 nan 8.290 nan 0.000 0.484 304 F N -1.766 118.116 119.950 -0.113 0.000 4.063 304 F HA 0.641 5.079 4.527 -0.148 0.000 0.330 304 F C 1.592 177.348 175.800 -0.073 0.000 1.176 304 F CA -0.389 57.542 58.000 -0.115 0.000 0.895 304 F CB 0.379 39.284 39.000 -0.158 0.000 1.770 304 F HN 0.654 nan 8.300 nan 0.000 0.517 305 G N -0.229 108.687 108.800 0.192 0.000 2.499 305 G HA2 0.229 4.100 3.960 -0.149 0.000 0.221 305 G HA3 0.229 4.100 3.960 -0.149 0.000 0.221 305 G C 0.324 175.116 174.900 -0.180 0.000 1.109 305 G CA 1.385 46.515 45.100 0.051 0.000 0.749 305 G HN 1.066 nan 8.290 nan 0.000 0.568 306 S N -1.544 113.748 115.700 -0.681 0.000 3.127 306 S HA 0.513 4.893 4.470 -0.149 0.000 0.314 306 S C -0.352 173.419 174.600 -1.383 0.000 1.238 306 S CA 0.378 58.142 58.200 -0.726 0.000 1.074 306 S CB 1.239 64.258 63.200 -0.301 0.000 1.417 306 S HN 0.397 nan 8.310 nan 0.000 0.597 307 E N -0.783 118.993 120.200 -0.707 0.000 2.634 307 E HA 0.268 4.528 4.350 -0.149 0.000 0.129 307 E C -0.373 176.156 176.600 -0.118 0.000 0.836 307 E CA -0.351 55.800 56.400 -0.415 0.000 1.403 307 E CB -1.183 28.319 29.700 -0.330 0.000 0.980 307 E HN 0.324 nan 8.360 nan 0.000 0.456 308 N N 0.974 119.624 118.700 -0.084 0.000 2.388 308 N HA 0.205 4.855 4.740 -0.149 0.000 0.176 308 N C 0.392 175.931 175.510 0.047 0.000 1.062 308 N CA 0.729 53.770 53.050 -0.016 0.000 0.895 308 N CB 0.668 39.139 38.487 -0.027 0.000 1.018 308 N HN 0.343 nan 8.380 nan 0.000 0.456 309 A N 2.145 125.027 122.820 0.104 0.000 2.425 309 A HA 0.318 4.548 4.320 -0.149 0.000 0.249 309 A C -1.610 176.046 177.584 0.121 0.000 1.084 309 A CA -0.867 51.246 52.037 0.127 0.000 0.781 309 A CB 0.265 19.368 19.000 0.171 0.000 1.019 309 A HN -0.047 nan 8.150 nan 0.000 0.490 310 P HA 0.079 nan 4.420 nan 0.000 0.256 310 P C 0.246 177.607 177.300 0.102 0.000 1.335 310 P CA 0.110 63.271 63.100 0.102 0.000 0.808 310 P CB -0.749 31.023 31.700 0.120 0.000 1.305 311 V N -1.937 118.038 119.914 0.102 0.000 3.003 311 V HA 0.346 4.376 4.120 -0.149 0.000 0.305 311 V C -0.043 176.101 176.094 0.084 0.000 1.078 311 V CA -0.306 62.045 62.300 0.085 0.000 1.083 311 V CB 0.638 32.486 31.823 0.040 0.000 1.039 311 V HN -0.119 nan 8.190 nan 0.000 0.481 312 I N 2.966 123.584 120.570 0.080 0.000 2.586 312 I HA 0.363 4.444 4.170 -0.149 0.000 0.288 312 I C -0.478 175.694 176.117 0.092 0.000 1.147 312 I CA -0.672 60.686 61.300 0.096 0.000 1.047 312 I CB 2.068 40.151 38.000 0.139 0.000 1.244 312 I HN 0.491 nan 8.210 nan 0.000 0.429 313 V N 6.544 126.517 119.914 0.098 0.000 2.953 313 V HA 0.452 4.483 4.120 -0.149 0.000 0.304 313 V C -0.269 175.978 176.094 0.255 0.000 1.073 313 V CA -0.230 62.152 62.300 0.136 0.000 1.064 313 V CB 1.783 33.683 31.823 0.128 0.000 1.047 313 V HN 0.402 nan 8.190 nan 0.000 0.478 314 L N 2.511 123.939 121.223 0.341 0.000 2.513 314 L HA 0.812 5.062 4.340 -0.149 0.000 0.261 314 L C -0.553 176.656 176.870 0.565 0.000 0.945 314 L CA -0.009 55.085 54.840 0.425 0.000 0.848 314 L CB 2.032 44.298 42.059 0.346 0.000 1.334 314 L HN 0.819 nan 8.230 nan 0.000 0.407 315 A N 2.096 125.151 122.820 0.391 0.000 2.488 315 A HA 0.926 5.157 4.320 -0.149 0.000 0.295 315 A C -0.870 176.815 177.584 0.168 0.000 1.045 315 A CA -0.059 52.110 52.037 0.220 0.000 0.703 315 A CB 1.448 20.430 19.000 -0.030 0.000 1.271 315 A HN 0.886 nan 8.150 nan 0.000 0.400 316 A N 1.496 124.476 122.820 0.267 0.000 2.332 316 A HA 0.863 5.094 4.320 -0.149 0.000 0.258 316 A C 0.470 178.069 177.584 0.025 0.000 1.087 316 A CA 0.429 52.565 52.037 0.166 0.000 0.802 316 A CB 0.213 19.358 19.000 0.242 0.000 1.042 316 A HN 1.345 nan 8.150 nan 0.000 0.489 317 T N -0.404 114.155 114.554 0.007 0.000 2.787 317 T HA 0.500 4.761 4.350 -0.149 0.000 0.297 317 T C 0.378 175.073 174.700 -0.008 0.000 1.221 317 T CA -0.137 61.949 62.100 -0.023 0.000 1.006 317 T CB 1.673 70.504 68.868 -0.061 0.000 1.328 317 T HN 0.730 nan 8.240 nan 0.000 0.509 318 N N -0.574 118.118 118.700 -0.013 0.000 2.357 318 N HA 0.066 4.716 4.740 -0.149 0.000 0.260 318 N C -0.301 175.202 175.510 -0.011 0.000 1.035 318 N CA -0.114 52.932 53.050 -0.007 0.000 0.839 318 N CB 0.815 39.301 38.487 -0.001 0.000 1.723 318 N HN 0.350 nan 8.380 nan 0.000 0.617 319 R N 1.431 121.923 120.500 -0.014 0.000 3.070 319 R HA 0.338 4.589 4.340 -0.149 0.000 0.252 319 R C -1.912 174.375 176.300 -0.021 0.000 1.370 319 R CA -1.507 54.585 56.100 -0.014 0.000 1.482 319 R CB 1.196 31.491 30.300 -0.010 0.000 1.220 319 R HN 0.372 nan 8.270 nan 0.000 0.622 320 P HA -0.230 nan 4.420 nan 0.000 0.221 320 P C 0.943 178.228 177.300 -0.025 0.000 1.145 320 P CA 1.210 64.290 63.100 -0.033 0.000 0.795 320 P CB 0.333 32.016 31.700 -0.029 0.000 0.775 321 E N 2.027 122.218 120.200 -0.016 0.000 2.023 321 E HA -0.195 4.065 4.350 -0.149 0.000 0.196 321 E C 1.901 178.494 176.600 -0.011 0.000 1.003 321 E CA 1.275 57.669 56.400 -0.010 0.000 0.809 321 E CB -1.679 28.017 29.700 -0.007 0.000 0.755 321 E HN 0.399 nan 8.360 nan 0.000 0.449 322 I N -0.224 120.339 120.570 -0.012 0.000 3.386 322 I HA 0.141 4.221 4.170 -0.149 0.000 0.322 322 I C -0.351 175.758 176.117 -0.013 0.000 1.117 322 I CA 0.011 61.305 61.300 -0.010 0.000 1.212 322 I CB -0.674 37.321 38.000 -0.008 0.000 0.989 322 I HN -0.121 nan 8.210 nan 0.000 0.572 323 L N 0.592 121.807 121.223 -0.014 0.000 2.371 323 L HA 0.409 4.660 4.340 -0.149 0.000 0.262 323 L C 0.145 177.012 176.870 -0.005 0.000 1.006 323 L CA -0.520 54.310 54.840 -0.016 0.000 0.818 323 L CB 1.418 43.458 42.059 -0.033 0.000 1.354 323 L HN 0.119 nan 8.230 nan 0.000 0.415 324 D N 3.346 123.746 120.400 0.000 0.000 2.506 324 D HA -0.029 4.521 4.640 -0.149 0.000 0.234 324 D C -1.799 174.513 176.300 0.019 0.000 1.143 324 D CA -0.608 53.398 54.000 0.010 0.000 0.871 324 D CB 1.532 42.340 40.800 0.014 0.000 1.190 324 D HN 0.345 nan 8.370 nan 0.000 0.459 325 P HA 0.064 nan 4.420 nan 0.000 0.235 325 P C 0.892 178.215 177.300 0.038 0.000 1.177 325 P CA 0.324 63.439 63.100 0.025 0.000 0.785 325 P CB 0.118 31.829 31.700 0.017 0.000 0.885 326 A N 0.210 123.052 122.820 0.036 0.000 2.172 326 A HA -0.057 4.173 4.320 -0.149 0.000 0.216 326 A C 2.177 179.802 177.584 0.068 0.000 1.154 326 A CA 0.706 52.766 52.037 0.038 0.000 0.701 326 A CB -1.471 17.543 19.000 0.022 0.000 0.789 326 A HN 0.129 nan 8.150 nan 0.000 0.465 327 L N -1.817 119.472 121.223 0.110 0.000 2.042 327 L HA -0.184 4.066 4.340 -0.149 0.000 0.210 327 L C 2.050 179.061 176.870 0.234 0.000 1.076 327 L CA 1.312 56.292 54.840 0.233 0.000 0.749 327 L CB -0.409 41.804 42.059 0.257 0.000 0.893 327 L HN 0.327 nan 8.230 nan 0.000 0.432 328 M N -0.935 118.754 119.600 0.148 0.000 2.568 328 M HA 0.053 4.443 4.480 -0.149 0.000 0.226 328 M C 0.690 177.036 176.300 0.076 0.000 1.148 328 M CA 0.385 55.760 55.300 0.125 0.000 1.007 328 M CB -0.317 32.335 32.600 0.087 0.000 1.651 328 M HN -0.049 nan 8.290 nan 0.000 0.488 329 R N 1.687 122.221 120.500 0.056 0.000 2.370 329 R HA 0.166 4.417 4.340 -0.149 0.000 0.309 329 R C -2.234 174.075 176.300 0.015 0.000 1.059 329 R CA -1.621 54.495 56.100 0.027 0.000 0.981 329 R CB 0.289 30.598 30.300 0.014 0.000 0.972 329 R HN -0.044 nan 8.270 nan 0.000 0.437 330 P HA -0.126 nan 4.420 nan 0.000 0.262 330 P C 0.170 177.461 177.300 -0.016 0.000 1.151 330 P CA 1.570 64.671 63.100 0.002 0.000 0.757 330 P CB 0.464 32.164 31.700 -0.000 0.000 0.754 331 G N 1.708 110.493 108.800 -0.025 0.000 2.132 331 G HA2 -0.245 3.626 3.960 -0.149 0.000 0.234 331 G HA3 -0.245 3.626 3.960 -0.149 0.000 0.234 331 G C 0.331 175.188 174.900 -0.073 0.000 0.989 331 G CA 0.085 45.159 45.100 -0.044 0.000 0.676 331 G HN 0.597 nan 8.290 nan 0.000 0.522 332 R N -1.992 118.459 120.500 -0.082 0.000 3.208 332 R HA 0.566 4.817 4.340 -0.149 0.000 0.143 332 R C -0.238 175.962 176.300 -0.168 0.000 0.859 332 R CA -0.979 55.009 56.100 -0.187 0.000 0.568 332 R CB 0.008 30.229 30.300 -0.133 0.000 0.945 332 R HN 0.038 nan 8.270 nan 0.000 0.368 333 F N 3.096 123.064 119.950 0.030 0.000 2.659 333 F HA -0.006 4.431 4.527 -0.150 0.000 0.356 333 F C 0.611 176.429 175.800 0.031 0.000 1.273 333 F CA 0.124 58.145 58.000 0.036 0.000 1.243 333 F CB 0.010 39.031 39.000 0.035 0.000 1.683 333 F HN 0.226 nan 8.300 nan 0.000 0.679 334 D N 0.750 121.248 120.400 0.163 0.000 2.347 334 D HA 0.022 4.573 4.640 -0.149 0.000 0.213 334 D C 1.139 177.503 176.300 0.107 0.000 0.985 334 D CA 0.789 54.852 54.000 0.105 0.000 0.879 334 D CB 0.297 41.130 40.800 0.056 0.000 0.919 334 D HN 0.255 nan 8.370 nan 0.000 0.526 335 R N 0.316 120.899 120.500 0.138 0.000 2.808 335 R HA 0.369 4.619 4.340 -0.149 0.000 0.272 335 R C -0.668 175.695 176.300 0.105 0.000 0.995 335 R CA -0.539 55.627 56.100 0.110 0.000 0.917 335 R CB 2.106 32.473 30.300 0.113 0.000 1.217 335 R HN 0.044 nan 8.270 nan 0.000 0.471 336 Q N 0.119 119.960 119.800 0.068 0.000 2.269 336 Q HA 0.406 4.656 4.340 -0.149 0.000 0.263 336 Q C -1.236 174.782 176.000 0.030 0.000 0.983 336 Q CA -0.817 55.014 55.803 0.045 0.000 0.777 336 Q CB 1.839 30.592 28.738 0.024 0.000 1.273 336 Q HN 0.209 nan 8.270 nan 0.000 0.440 337 V N 3.345 123.275 119.914 0.027 0.000 2.583 337 V HA 0.192 4.223 4.120 -0.149 0.000 0.287 337 V C -0.087 176.002 176.094 -0.007 0.000 1.051 337 V CA -0.672 61.632 62.300 0.006 0.000 1.010 337 V CB 1.299 33.123 31.823 0.001 0.000 0.988 337 V HN 0.736 nan 8.190 nan 0.000 0.478 338 L N 6.434 127.646 121.223 -0.019 0.000 2.417 338 L HA 0.403 4.653 4.340 -0.149 0.000 0.258 338 L C -0.129 176.719 176.870 -0.036 0.000 1.088 338 L CA 0.127 54.953 54.840 -0.023 0.000 0.975 338 L CB 1.017 43.064 42.059 -0.020 0.000 1.341 338 L HN 0.485 nan 8.230 nan 0.000 0.431 339 V N 3.047 122.939 119.914 -0.037 0.000 2.607 339 V HA 0.556 4.587 4.120 -0.149 0.000 0.289 339 V C -0.029 176.043 176.094 -0.038 0.000 1.053 339 V CA -0.468 61.805 62.300 -0.046 0.000 0.996 339 V CB 1.669 33.463 31.823 -0.047 0.000 0.995 339 V HN 0.767 nan 8.190 nan 0.000 0.476 340 D N 1.676 122.050 120.400 -0.044 0.000 2.713 340 D HA 0.275 4.826 4.640 -0.149 0.000 0.306 340 D C -1.054 175.217 176.300 -0.048 0.000 1.299 340 D CA -1.010 52.965 54.000 -0.041 0.000 0.823 340 D CB 0.730 41.503 40.800 -0.045 0.000 1.353 340 D HN 0.193 nan 8.370 nan 0.000 0.447 341 K N 0.419 120.791 120.400 -0.046 0.000 2.524 341 K HA 0.222 4.452 4.320 -0.149 0.000 0.279 341 K C -2.089 174.461 176.600 -0.084 0.000 0.993 341 K CA -0.612 55.645 56.287 -0.052 0.000 1.030 341 K CB -0.261 32.213 32.500 -0.042 0.000 0.891 341 K HN 0.412 nan 8.250 nan 0.000 0.488 342 P HA 0.112 nan 4.420 nan 0.000 0.292 342 P C -1.140 176.054 177.300 -0.178 0.000 1.287 342 P CA -0.740 62.296 63.100 -0.106 0.000 0.800 342 P CB 0.481 32.144 31.700 -0.061 0.000 0.945 343 D N 1.723 121.969 120.400 -0.257 0.000 2.515 343 D HA -0.148 4.403 4.640 -0.149 0.000 0.232 343 D C 0.209 176.302 176.300 -0.344 0.000 1.157 343 D CA -0.024 53.691 54.000 -0.476 0.000 0.871 343 D CB -0.375 40.204 40.800 -0.368 0.000 1.200 343 D HN 0.318 nan 8.370 nan 0.000 0.466 344 F N -0.300 119.650 119.950 -0.000 0.000 2.678 344 F HA 0.098 4.536 4.527 -0.149 0.000 0.299 344 F C 1.069 176.869 175.800 0.001 0.000 1.337 344 F CA -0.350 57.651 58.000 0.001 0.000 1.454 344 F CB -1.246 37.754 39.000 0.001 0.000 1.097 344 F HN 0.415 nan 8.300 nan 0.000 0.529 345 N N -1.060 117.680 118.700 0.066 0.000 2.028 345 N HA 0.126 4.777 4.740 -0.149 0.000 0.230 345 N C 1.441 176.957 175.510 0.010 0.000 1.354 345 N CA 0.684 53.766 53.050 0.052 0.000 0.855 345 N CB -0.129 38.385 38.487 0.045 0.000 1.111 345 N HN 0.332 nan 8.380 nan 0.000 0.480 346 G N 1.976 110.764 108.800 -0.021 0.000 2.743 346 G HA2 -0.047 3.824 3.960 -0.149 0.000 0.206 346 G HA3 -0.047 3.824 3.960 -0.149 0.000 0.206 346 G C 1.673 176.568 174.900 -0.008 0.000 1.115 346 G CA 0.176 45.260 45.100 -0.026 0.000 0.782 346 G HN 0.343 nan 8.290 nan 0.000 0.524 347 R N 0.725 121.225 120.500 0.001 0.000 2.159 347 R HA -0.019 4.231 4.340 -0.149 0.000 0.237 347 R C 1.889 178.216 176.300 0.044 0.000 1.131 347 R CA 1.517 57.634 56.100 0.028 0.000 0.982 347 R CB -0.840 29.483 30.300 0.038 0.000 0.868 347 R HN 0.183 nan 8.270 nan 0.000 0.453 348 V N 1.076 121.013 119.914 0.039 0.000 2.626 348 V HA -0.172 3.859 4.120 -0.149 0.000 0.252 348 V C 2.229 178.337 176.094 0.024 0.000 1.067 348 V CA 2.011 64.334 62.300 0.038 0.000 1.081 348 V CB -0.606 31.238 31.823 0.037 0.000 0.686 348 V HN 0.318 nan 8.190 nan 0.000 0.468 349 E N 0.619 120.826 120.200 0.012 0.000 2.158 349 E HA -0.063 4.197 4.350 -0.149 0.000 0.191 349 E C 1.935 178.526 176.600 -0.016 0.000 0.982 349 E CA 0.993 57.389 56.400 -0.007 0.000 0.823 349 E CB -0.199 29.491 29.700 -0.017 0.000 0.766 349 E HN 0.582 nan 8.360 nan 0.000 0.468 350 I N 0.119 120.701 120.570 0.019 0.000 2.072 350 I HA -0.288 3.793 4.170 -0.149 0.000 0.235 350 I C 2.258 178.445 176.117 0.118 0.000 1.058 350 I CA 1.002 62.341 61.300 0.063 0.000 1.320 350 I CB -0.474 37.613 38.000 0.144 0.000 1.047 350 I HN 0.132 nan 8.210 nan 0.000 0.397 351 L N 0.693 122.028 121.223 0.187 0.000 2.054 351 L HA -0.283 3.968 4.340 -0.149 0.000 0.220 351 L C 1.932 178.857 176.870 0.092 0.000 1.081 351 L CA 1.551 56.507 54.840 0.193 0.000 0.780 351 L CB -0.600 41.520 42.059 0.101 0.000 0.893 351 L HN 0.213 nan 8.230 nan 0.000 0.438 352 K N -0.237 120.174 120.400 0.019 0.000 3.233 352 K HA 0.102 4.333 4.320 -0.149 0.000 0.283 352 K C 0.155 176.699 176.600 -0.094 0.000 1.209 352 K CA -0.104 56.169 56.287 -0.023 0.000 1.197 352 K CB 0.090 32.581 32.500 -0.015 0.000 1.431 352 K HN 0.097 nan 8.250 nan 0.000 0.326 353 V N -0.960 118.843 119.914 -0.184 0.000 3.184 353 V HA -0.060 3.970 4.120 -0.149 0.000 0.214 353 V C 1.332 177.230 176.094 -0.327 0.000 1.570 353 V CA -0.107 61.995 62.300 -0.330 0.000 1.160 353 V CB 0.113 31.572 31.823 -0.608 0.000 1.098 353 V HN 0.504 nan 8.190 nan 0.000 0.483 354 H N 0.019 119.089 119.070 0.000 0.000 2.482 354 H HA 0.160 4.626 4.556 -0.149 0.000 0.286 354 H C 2.248 177.578 175.328 0.004 0.000 1.017 354 H CA 1.145 57.193 56.048 0.002 0.000 1.322 354 H CB 0.306 30.070 29.762 0.002 0.000 1.426 354 H HN 0.239 nan 8.280 nan 0.000 0.546 355 I N 1.717 122.337 120.570 0.084 0.000 2.399 355 I HA -0.208 3.873 4.170 -0.149 0.000 0.254 355 I C 1.383 177.515 176.117 0.025 0.000 1.146 355 I CA 0.707 62.037 61.300 0.049 0.000 1.412 355 I CB -0.815 37.204 38.000 0.032 0.000 1.076 355 I HN 0.124 nan 8.210 nan 0.000 0.432 356 K N 0.937 121.339 120.400 0.004 0.000 2.484 356 K HA 0.232 4.463 4.320 -0.149 0.000 0.280 356 K C 1.060 177.668 176.600 0.013 0.000 1.013 356 K CA 0.950 57.236 56.287 -0.000 0.000 1.029 356 K CB 0.435 32.925 32.500 -0.016 0.000 0.902 356 K HN 0.377 nan 8.250 nan 0.000 0.481 357 G N 2.356 111.163 108.800 0.012 0.000 3.597 357 G HA2 -0.305 3.565 3.960 -0.149 0.000 0.256 357 G HA3 -0.305 3.565 3.960 -0.149 0.000 0.256 357 G C -0.284 174.629 174.900 0.021 0.000 1.792 357 G CA -0.316 44.794 45.100 0.017 0.000 1.219 357 G HN 0.802 nan 8.290 nan 0.000 0.577 358 V N 2.802 122.734 119.914 0.030 0.000 3.099 358 V HA -0.005 4.026 4.120 -0.149 0.000 0.268 358 V C 1.255 177.367 176.094 0.030 0.000 0.988 358 V CA 1.631 63.952 62.300 0.035 0.000 1.157 358 V CB -1.014 30.837 31.823 0.046 0.000 0.771 358 V HN 0.764 nan 8.190 nan 0.000 0.439 359 K N 3.576 123.992 120.400 0.027 0.000 2.561 359 K HA 0.224 4.455 4.320 -0.149 0.000 0.280 359 K C -0.207 176.408 176.600 0.024 0.000 0.975 359 K CA 0.093 56.393 56.287 0.022 0.000 1.024 359 K CB 0.288 32.801 32.500 0.022 0.000 0.883 359 K HN 0.598 nan 8.250 nan 0.000 0.496 360 L N 1.980 123.211 121.223 0.013 0.000 2.230 360 L HA 0.500 4.750 4.340 -0.149 0.000 0.255 360 L C 0.283 177.146 176.870 -0.012 0.000 1.039 360 L CA -0.782 54.061 54.840 0.005 0.000 0.846 360 L CB 1.683 43.745 42.059 0.004 0.000 1.419 360 L HN 0.831 nan 8.230 nan 0.000 0.435 361 A N 0.154 122.955 122.820 -0.031 0.000 2.791 361 A HA 0.202 4.433 4.320 -0.149 0.000 0.212 361 A C 0.640 178.206 177.584 -0.029 0.000 1.976 361 A CA 0.478 52.488 52.037 -0.045 0.000 0.920 361 A CB -0.184 18.768 19.000 -0.080 0.000 1.800 361 A HN 0.832 nan 8.150 nan 0.000 0.773 362 N N -1.799 116.882 118.700 -0.032 0.000 2.445 362 N HA 0.069 4.720 4.740 -0.149 0.000 0.204 362 N C -0.287 175.210 175.510 -0.021 0.000 1.098 362 N CA 0.563 53.600 53.050 -0.022 0.000 0.859 362 N CB 0.342 38.817 38.487 -0.020 0.000 1.249 362 N HN 0.574 nan 8.380 nan 0.000 0.462 363 D N 1.044 121.427 120.400 -0.029 0.000 2.593 363 D HA 0.062 4.613 4.640 -0.149 0.000 0.241 363 D C -0.456 175.827 176.300 -0.027 0.000 1.257 363 D CA -0.208 53.777 54.000 -0.026 0.000 0.828 363 D CB 0.383 41.167 40.800 -0.027 0.000 1.049 363 D HN -0.101 nan 8.370 nan 0.000 0.490 364 V N 0.611 120.508 119.914 -0.028 0.000 2.377 364 V HA 0.262 4.293 4.120 -0.149 0.000 0.254 364 V C 0.499 176.589 176.094 -0.008 0.000 1.060 364 V CA -0.791 61.496 62.300 -0.022 0.000 1.068 364 V CB -0.054 31.758 31.823 -0.018 0.000 1.113 364 V HN 0.051 nan 8.190 nan 0.000 0.484 365 N N 5.404 124.100 118.700 -0.005 0.000 2.719 365 N HA 0.218 4.869 4.740 -0.149 0.000 0.243 365 N C 0.923 176.439 175.510 0.010 0.000 1.104 365 N CA -0.487 52.564 53.050 0.002 0.000 0.981 365 N CB 0.783 39.270 38.487 -0.000 0.000 1.290 365 N HN 0.559 nan 8.380 nan 0.000 0.513 366 L N 2.172 123.404 121.223 0.014 0.000 2.064 366 L HA -0.258 3.993 4.340 -0.149 0.000 0.216 366 L C 1.820 178.706 176.870 0.026 0.000 1.077 366 L CA 1.797 56.651 54.840 0.023 0.000 0.766 366 L CB -0.955 41.118 42.059 0.025 0.000 0.890 366 L HN 0.617 nan 8.230 nan 0.000 0.435 367 Q N -0.740 119.074 119.800 0.022 0.000 2.152 367 Q HA -0.228 4.022 4.340 -0.149 0.000 0.206 367 Q C 2.094 178.108 176.000 0.024 0.000 0.985 367 Q CA 1.878 57.696 55.803 0.025 0.000 0.863 367 Q CB 0.040 28.790 28.738 0.020 0.000 0.904 367 Q HN 0.483 nan 8.270 nan 0.000 0.422 368 E N -0.391 119.819 120.200 0.016 0.000 2.072 368 E HA -0.090 4.171 4.350 -0.149 0.000 0.190 368 E C 1.838 178.448 176.600 0.017 0.000 0.982 368 E CA 0.735 57.142 56.400 0.012 0.000 0.803 368 E CB -0.523 29.180 29.700 0.006 0.000 0.755 368 E HN 0.193 nan 8.360 nan 0.000 0.453 369 V N 0.751 120.678 119.914 0.021 0.000 3.592 369 V HA 0.104 4.134 4.120 -0.149 0.000 0.272 369 V C 1.471 177.586 176.094 0.035 0.000 1.228 369 V CA 1.121 63.437 62.300 0.027 0.000 1.173 369 V CB -0.492 31.348 31.823 0.028 0.000 0.873 369 V HN 0.218 nan 8.190 nan 0.000 0.476 370 A N -0.969 121.874 122.820 0.039 0.000 2.197 370 A HA 0.245 4.476 4.320 -0.149 0.000 0.210 370 A C 1.861 179.483 177.584 0.064 0.000 1.180 370 A CA 0.112 52.181 52.037 0.054 0.000 0.846 370 A CB 0.012 19.046 19.000 0.057 0.000 0.884 370 A HN 0.484 nan 8.150 nan 0.000 0.487 371 K N -0.343 120.081 120.400 0.040 0.000 2.412 371 K HA 0.081 4.312 4.320 -0.149 0.000 0.245 371 K C 0.701 177.314 176.600 0.021 0.000 1.054 371 K CA 0.358 56.658 56.287 0.022 0.000 1.116 371 K CB -0.477 32.020 32.500 -0.004 0.000 1.437 371 K HN 0.261 nan 8.250 nan 0.000 0.542 372 L N 2.472 123.690 121.223 -0.007 0.000 2.821 372 L HA -0.053 4.198 4.340 -0.149 0.000 0.254 372 L C 1.471 178.352 176.870 0.019 0.000 1.151 372 L CA 0.379 55.216 54.840 -0.005 0.000 0.937 372 L CB -0.524 41.519 42.059 -0.027 0.000 1.141 372 L HN 0.570 nan 8.230 nan 0.000 0.425 373 T N -3.147 111.426 114.554 0.031 0.000 3.324 373 T HA 0.340 4.600 4.350 -0.149 0.000 0.250 373 T C 0.647 175.380 174.700 0.055 0.000 1.059 373 T CA 0.104 62.225 62.100 0.036 0.000 0.951 373 T CB -0.044 68.844 68.868 0.033 0.000 1.030 373 T HN 0.261 nan 8.240 nan 0.000 0.576 374 A N -0.597 122.270 122.820 0.078 0.000 2.247 374 A HA 0.816 5.047 4.320 -0.149 0.000 0.313 374 A C 1.492 179.131 177.584 0.092 0.000 1.109 374 A CA -0.140 51.970 52.037 0.121 0.000 0.890 374 A CB 0.123 19.275 19.000 0.253 0.000 1.239 374 A HN 1.211 nan 8.150 nan 0.000 0.506 375 G N -2.057 106.802 108.800 0.098 0.000 2.279 375 G HA2 -0.149 3.721 3.960 -0.149 0.000 0.223 375 G HA3 -0.149 3.721 3.960 -0.149 0.000 0.223 375 G C 0.055 174.976 174.900 0.035 0.000 1.015 375 G CA 0.328 45.467 45.100 0.065 0.000 0.621 375 G HN 0.927 nan 8.290 nan 0.000 0.506 376 L N 1.066 122.306 121.223 0.029 0.000 2.431 376 L HA 0.881 5.131 4.340 -0.149 0.000 0.260 376 L C 1.178 178.050 176.870 0.004 0.000 1.098 376 L CA -0.253 54.594 54.840 0.012 0.000 0.800 376 L CB 0.682 42.746 42.059 0.008 0.000 1.210 376 L HN 0.426 nan 8.230 nan 0.000 0.465 377 A N -0.011 122.807 122.820 -0.004 0.000 2.301 377 A HA 0.561 4.791 4.320 -0.149 0.000 0.287 377 A C 1.209 178.788 177.584 -0.009 0.000 1.274 377 A CA 0.145 52.177 52.037 -0.009 0.000 0.865 377 A CB -0.462 18.533 19.000 -0.010 0.000 1.324 377 A HN 0.854 nan 8.150 nan 0.000 0.508 378 G N -2.122 106.675 108.800 -0.006 0.000 2.985 378 G HA2 0.325 4.196 3.960 -0.149 0.000 0.209 378 G HA3 0.325 4.196 3.960 -0.149 0.000 0.209 378 G C 0.784 175.675 174.900 -0.014 0.000 1.165 378 G CA 1.151 46.257 45.100 0.010 0.000 0.776 378 G HN 1.141 nan 8.290 nan 0.000 0.541 379 A N 0.324 123.123 122.820 -0.036 0.000 2.343 379 A HA 0.325 4.556 4.320 -0.149 0.000 0.223 379 A C 1.529 179.066 177.584 -0.078 0.000 1.214 379 A CA 0.830 52.830 52.037 -0.061 0.000 0.900 379 A CB 0.384 19.367 19.000 -0.029 0.000 0.942 379 A HN 0.179 nan 8.150 nan 0.000 0.507 380 D N 0.263 120.626 120.400 -0.062 0.000 2.269 380 D HA 0.035 4.585 4.640 -0.149 0.000 0.220 380 D C 1.894 178.149 176.300 -0.075 0.000 0.962 380 D CA 0.410 54.378 54.000 -0.053 0.000 0.884 380 D CB -0.327 40.457 40.800 -0.027 0.000 1.023 380 D HN 0.300 nan 8.370 nan 0.000 0.484 381 L N 1.038 122.217 121.223 -0.074 0.000 2.012 381 L HA -0.146 4.105 4.340 -0.149 0.000 0.210 381 L C 2.541 179.288 176.870 -0.206 0.000 1.073 381 L CA 1.348 56.140 54.840 -0.079 0.000 0.748 381 L CB -0.787 41.259 42.059 -0.021 0.000 0.891 381 L HN 0.025 nan 8.230 nan 0.000 0.431 382 A N 1.022 123.601 122.820 -0.402 0.000 1.915 382 A HA -0.344 3.887 4.320 -0.149 0.000 0.220 382 A C 2.158 179.512 177.584 -0.383 0.000 1.198 382 A CA 2.552 54.081 52.037 -0.845 0.000 0.647 382 A CB -1.065 17.538 19.000 -0.661 0.000 0.825 382 A HN 0.640 nan 8.150 nan 0.000 0.456 383 N N 0.390 118.965 118.700 -0.208 0.000 2.025 383 N HA -0.185 4.466 4.740 -0.149 0.000 0.194 383 N C 1.691 177.153 175.510 -0.080 0.000 1.044 383 N CA 2.115 55.098 53.050 -0.111 0.000 0.851 383 N CB -0.441 38.001 38.487 -0.075 0.000 1.036 383 N HN 0.370 nan 8.380 nan 0.000 0.422 384 I N 1.597 122.126 120.570 -0.068 0.000 2.132 384 I HA -0.347 3.734 4.170 -0.149 0.000 0.238 384 I C 2.547 178.652 176.117 -0.020 0.000 1.012 384 I CA 1.177 62.457 61.300 -0.033 0.000 1.288 384 I CB -1.284 36.705 38.000 -0.019 0.000 0.997 384 I HN 0.203 nan 8.210 nan 0.000 0.402 385 I N 0.923 121.479 120.570 -0.024 0.000 2.043 385 I HA -0.424 3.657 4.170 -0.149 0.000 0.231 385 I C 2.601 178.724 176.117 0.009 0.000 1.024 385 I CA 2.358 63.664 61.300 0.011 0.000 1.309 385 I CB -0.728 37.296 38.000 0.040 0.000 1.030 385 I HN 0.425 nan 8.210 nan 0.000 0.389 386 N N 0.690 119.388 118.700 -0.004 0.000 2.132 386 N HA -0.276 4.374 4.740 -0.149 0.000 0.191 386 N C 1.663 177.168 175.510 -0.008 0.000 1.015 386 N CA 1.864 54.914 53.050 0.000 0.000 0.864 386 N CB -0.211 38.272 38.487 -0.007 0.000 1.006 386 N HN 0.359 nan 8.380 nan 0.000 0.430 387 E N 1.068 121.258 120.200 -0.018 0.000 2.005 387 E HA -0.143 4.118 4.350 -0.149 0.000 0.198 387 E C 2.064 178.649 176.600 -0.026 0.000 1.010 387 E CA 1.329 57.715 56.400 -0.023 0.000 0.825 387 E CB -0.924 28.762 29.700 -0.023 0.000 0.769 387 E HN 0.501 nan 8.360 nan 0.000 0.456 388 A N 1.537 124.351 122.820 -0.009 0.000 1.985 388 A HA -0.302 3.928 4.320 -0.149 0.000 0.223 388 A C 2.402 179.973 177.584 -0.022 0.000 1.189 388 A CA 3.019 55.057 52.037 0.002 0.000 0.658 388 A CB -0.828 18.211 19.000 0.065 0.000 0.820 388 A HN 0.346 nan 8.150 nan 0.000 0.464 389 A N -0.435 122.390 122.820 0.009 0.000 1.858 389 A HA -0.083 4.147 4.320 -0.149 0.000 0.216 389 A C 2.100 179.658 177.584 -0.042 0.000 1.190 389 A CA 1.532 53.575 52.037 0.010 0.000 0.617 389 A CB -0.732 18.281 19.000 0.023 0.000 0.827 389 A HN 0.523 nan 8.150 nan 0.000 0.443 390 L N -0.279 120.918 121.223 -0.043 0.000 2.270 390 L HA -0.138 4.113 4.340 -0.149 0.000 0.217 390 L C 0.290 177.107 176.870 -0.089 0.000 1.107 390 L CA 0.422 55.231 54.840 -0.052 0.000 0.772 390 L CB -0.583 41.453 42.059 -0.039 0.000 0.902 390 L HN 0.365 nan 8.230 nan 0.000 0.439 391 L N 0.020 121.152 121.223 -0.152 0.000 2.423 391 L HA 0.269 4.519 4.340 -0.149 0.000 0.249 391 L C 0.683 177.367 176.870 -0.310 0.000 1.276 391 L CA -0.047 54.660 54.840 -0.222 0.000 1.199 391 L CB -0.241 41.657 42.059 -0.268 0.000 1.407 391 L HN 0.049 nan 8.230 nan 0.000 0.410 392 A N 0.354 123.082 122.820 -0.153 0.000 2.584 392 A HA 0.397 4.627 4.320 -0.149 0.000 0.220 392 A C 1.297 178.856 177.584 -0.041 0.000 1.182 392 A CA 0.352 52.338 52.037 -0.084 0.000 1.043 392 A CB 0.022 19.001 19.000 -0.035 0.000 1.164 392 A HN 0.559 nan 8.150 nan 0.000 0.506 393 G N 0.330 109.101 108.800 -0.048 0.000 2.564 393 G HA2 0.054 3.925 3.960 -0.149 0.000 0.212 393 G HA3 0.054 3.925 3.960 -0.149 0.000 0.212 393 G C 1.310 176.195 174.900 -0.026 0.000 1.199 393 G CA 0.727 45.809 45.100 -0.030 0.000 0.832 393 G HN 0.391 nan 8.290 nan 0.000 0.565 394 R N 1.042 121.522 120.500 -0.033 0.000 2.293 394 R HA 0.023 4.273 4.340 -0.149 0.000 0.219 394 R C -0.251 176.037 176.300 -0.020 0.000 1.091 394 R CA 0.743 56.828 56.100 -0.025 0.000 1.004 394 R CB -0.104 30.179 30.300 -0.028 0.000 0.865 394 R HN 0.306 nan 8.270 nan 0.000 0.469 395 N N 0.846 119.531 118.700 -0.025 0.000 2.617 395 N HA 0.008 4.659 4.740 -0.149 0.000 0.263 395 N C -1.493 174.016 175.510 -0.000 0.000 1.074 395 N CA -0.412 52.632 53.050 -0.011 0.000 0.841 395 N CB 1.139 39.617 38.487 -0.016 0.000 1.221 395 N HN 0.047 nan 8.380 nan 0.000 0.529 396 N N 2.293 120.997 118.700 0.005 0.000 2.814 396 N HA 0.006 4.657 4.740 -0.149 0.000 0.304 396 N C -0.278 175.244 175.510 0.020 0.000 1.211 396 N CA 0.553 53.608 53.050 0.009 0.000 1.158 396 N CB 0.402 38.893 38.487 0.006 0.000 1.458 396 N HN 0.538 nan 8.380 nan 0.000 0.519 397 Q N 0.460 120.280 119.800 0.033 0.000 2.427 397 Q HA 0.382 4.633 4.340 -0.149 0.000 0.232 397 Q C 0.392 176.425 176.000 0.054 0.000 1.018 397 Q CA -0.656 55.180 55.803 0.055 0.000 0.965 397 Q CB 1.757 30.557 28.738 0.103 0.000 1.232 397 Q HN 0.189 nan 8.270 nan 0.000 0.510 398 K N 0.410 120.846 120.400 0.059 0.000 2.830 398 K HA 0.160 4.391 4.320 -0.149 0.000 0.250 398 K C -0.380 176.251 176.600 0.051 0.000 1.395 398 K CA -0.240 56.075 56.287 0.046 0.000 0.886 398 K CB 0.268 32.783 32.500 0.026 0.000 1.889 398 K HN 0.430 nan 8.250 nan 0.000 0.368 399 E N 2.760 122.975 120.200 0.025 0.000 2.585 399 E HA -0.015 4.245 4.350 -0.149 0.000 0.252 399 E C -0.769 175.825 176.600 -0.011 0.000 0.981 399 E CA -0.092 56.309 56.400 0.002 0.000 0.943 399 E CB 0.591 30.278 29.700 -0.023 0.000 0.923 399 E HN -0.006 nan 8.360 nan 0.000 0.486 400 V N 5.657 125.578 119.914 0.011 0.000 2.415 400 V HA 0.050 4.081 4.120 -0.149 0.000 0.267 400 V C 0.637 176.623 176.094 -0.179 0.000 1.042 400 V CA 0.044 62.359 62.300 0.025 0.000 1.000 400 V CB -0.139 31.767 31.823 0.137 0.000 1.015 400 V HN 0.594 nan 8.190 nan 0.000 0.478 401 R N 3.244 123.377 120.500 -0.612 0.000 2.643 401 R HA 0.507 4.757 4.340 -0.149 0.000 0.272 401 R C 0.882 177.006 176.300 -0.293 0.000 0.995 401 R CA -0.778 55.061 56.100 -0.434 0.000 1.032 401 R CB 1.205 31.239 30.300 -0.444 0.000 1.126 401 R HN 0.414 nan 8.270 nan 0.000 0.505 402 Q N 0.908 120.628 119.800 -0.135 0.000 2.062 402 Q HA -0.269 3.981 4.340 -0.149 0.000 0.209 402 Q C 1.946 177.941 176.000 -0.009 0.000 0.996 402 Q CA 2.806 58.581 55.803 -0.048 0.000 0.859 402 Q CB -0.075 28.643 28.738 -0.033 0.000 0.920 402 Q HN 0.785 nan 8.270 nan 0.000 0.415 403 Q N -0.885 118.903 119.800 -0.019 0.000 2.376 403 Q HA -0.237 4.014 4.340 -0.149 0.000 0.211 403 Q C 1.624 177.711 176.000 0.145 0.000 0.986 403 Q CA 1.925 57.756 55.803 0.047 0.000 0.886 403 Q CB -0.780 27.983 28.738 0.042 0.000 0.927 403 Q HN 0.717 nan 8.270 nan 0.000 0.457 404 H N 0.525 119.597 119.070 0.002 0.000 2.270 404 H HA -0.044 4.422 4.556 -0.149 0.000 0.299 404 H C 1.986 177.315 175.328 0.002 0.000 1.077 404 H CA 0.933 56.982 56.048 0.002 0.000 1.294 404 H CB 0.228 29.992 29.762 0.003 0.000 1.371 404 H HN 0.116 nan 8.280 nan 0.000 0.491 405 L N 1.322 122.635 121.223 0.150 0.000 2.187 405 L HA -0.180 4.070 4.340 -0.149 0.000 0.213 405 L C 2.305 179.207 176.870 0.053 0.000 1.100 405 L CA 1.417 56.303 54.840 0.076 0.000 0.765 405 L CB -1.001 41.091 42.059 0.055 0.000 0.904 405 L HN 0.293 nan 8.230 nan 0.000 0.437 406 K N 0.661 121.096 120.400 0.057 0.000 2.057 406 K HA -0.213 4.017 4.320 -0.149 0.000 0.207 406 K C 1.377 177.996 176.600 0.032 0.000 1.049 406 K CA 1.149 57.458 56.287 0.038 0.000 0.931 406 K CB 0.078 32.600 32.500 0.036 0.000 0.714 406 K HN -0.017 nan 8.250 nan 0.000 0.440 407 E N 0.509 120.733 120.200 0.039 0.000 2.357 407 E HA 0.036 4.296 4.350 -0.149 0.000 0.194 407 E C 0.113 176.720 176.600 0.013 0.000 1.177 407 E CA 0.110 56.523 56.400 0.022 0.000 0.998 407 E CB -0.307 29.402 29.700 0.015 0.000 1.106 407 E HN 0.374 nan 8.360 nan 0.000 0.470 408 A N 0.161 122.991 122.820 0.017 0.000 2.119 408 A HA -0.084 4.146 4.320 -0.149 0.000 0.199 408 A C 0.857 178.443 177.584 0.003 0.000 1.406 408 A CA 0.504 52.547 52.037 0.010 0.000 1.102 408 A CB -0.929 18.079 19.000 0.014 0.000 0.723 408 A HN 0.153 nan 8.150 nan 0.000 0.549 409 V N -0.754 119.160 119.914 0.001 0.000 5.637 409 V HA -0.415 3.615 4.120 -0.149 0.000 0.246 409 V C 1.357 177.452 176.094 0.001 0.000 0.678 409 V CA 1.686 63.985 62.300 -0.001 0.000 0.578 409 V CB -2.671 29.149 31.823 -0.005 0.000 0.235 409 V HN 1.043 nan 8.190 nan 0.000 0.609 410 E N 1.234 121.436 120.200 0.004 0.000 3.079 410 E HA -0.367 3.893 4.350 -0.149 0.000 0.208 410 E C 0.969 177.573 176.600 0.006 0.000 0.922 410 E CA 3.036 59.439 56.400 0.006 0.000 1.679 410 E CB -0.054 29.649 29.700 0.005 0.000 1.651 410 E HN 0.964 nan 8.360 nan 0.000 0.398 411 R N -0.642 119.861 120.500 0.005 0.000 2.984 411 R HA 0.431 4.681 4.340 -0.149 0.000 0.252 411 R C -0.302 176.000 176.300 0.004 0.000 1.842 411 R CA -0.132 55.971 56.100 0.006 0.000 1.389 411 R CB 0.448 30.753 30.300 0.009 0.000 1.454 411 R HN 0.259 nan 8.270 nan 0.000 0.578 412 G N 2.072 110.872 108.800 0.001 0.000 2.138 412 G HA2 -0.005 3.866 3.960 -0.149 0.000 0.256 412 G HA3 -0.005 3.866 3.960 -0.149 0.000 0.256 412 G C 0.452 175.352 174.900 0.001 0.000 1.141 412 G CA -0.245 44.855 45.100 -0.000 0.000 0.967 412 G HN 0.769 nan 8.290 nan 0.000 0.435 413 I N 2.419 122.990 120.570 0.001 0.000 4.181 413 I HA 0.142 4.223 4.170 -0.149 0.000 0.331 413 I C 2.381 178.499 176.117 0.001 0.000 1.312 413 I CA 0.451 61.752 61.300 0.002 0.000 1.146 413 I CB 0.213 38.214 38.000 0.003 0.000 1.074 413 I HN 0.531 nan 8.210 nan 0.000 0.402 414 A N 1.176 123.996 122.820 0.000 0.000 2.032 414 A HA -0.073 4.157 4.320 -0.149 0.000 0.221 414 A C 1.667 179.251 177.584 -0.000 0.000 1.165 414 A CA 1.202 53.239 52.037 -0.000 0.000 0.645 414 A CB -1.500 17.499 19.000 -0.001 0.000 0.807 414 A HN 0.490 nan 8.150 nan 0.000 0.453 415 G N -2.496 106.304 108.800 -0.000 0.000 2.945 415 G HA2 0.241 4.111 3.960 -0.149 0.000 0.248 415 G HA3 0.241 4.111 3.960 -0.149 0.000 0.248 415 G C 0.537 175.438 174.900 0.001 0.000 1.250 415 G CA 0.409 45.508 45.100 -0.000 0.000 0.886 415 G HN 1.106 nan 8.290 nan 0.000 0.609 416 L N -2.423 118.800 121.223 0.001 0.000 4.892 416 L HA -0.134 4.117 4.340 -0.149 0.000 0.403 416 L C 0.528 177.398 176.870 0.001 0.000 0.913 416 L CA 0.974 55.815 54.840 0.001 0.000 1.653 416 L CB -1.179 40.881 42.059 0.001 0.000 1.780 416 L HN 0.610 nan 8.230 nan 0.000 0.597 417 E N 1.330 121.531 120.200 0.000 0.000 2.267 417 E HA 0.399 4.660 4.350 -0.149 0.000 0.241 417 E C -0.094 176.505 176.600 -0.001 0.000 0.950 417 E CA -0.365 56.035 56.400 -0.000 0.000 0.776 417 E CB 0.976 30.676 29.700 -0.001 0.000 1.207 417 E HN 0.057 nan 8.360 nan 0.000 0.436 418 K N 0.000 120.400 120.400 -0.000 0.000 2.780 418 K HA 0.000 4.231 4.320 -0.149 0.000 0.191 418 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 418 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543