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 3o4x_1_D DATA FIRST_RESID 134 DATA SEQUENCE RSAMMYIQEL RSGLRDMHLL SCLESLRVSL NNNPVSWVQT FGAEGLASLL DATA SEQUENCE DILKRLHDEK EETSGNYDSR NQHEIIRCLK AFMNNKFGIK TMLETEEGIL DATA SEQUENCE LLVRAMDPAV PNMMIDAAKL LSALCILPQP EDMNERVLEA MTERAEMDEV DATA SEQUENCE ERFQPLLDGL KSGTSIALKV GCLQLINALI TPAEELDFRV HIRSELMRLG DATA SEQUENCE LHQVLQELRE IENEDMKVQL CVFDEQGDED FFDLKGRLDD IRMEMDDFGE DATA SEQUENCE VFQIILNTVK DSKAEPHFLS ILQHLLLVRN DYEARPQYYK LIEECVSQIV DATA SEQUENCE LHKNGTDPDF KCRHLQIDI 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 134 R HA 0.000 nan 4.340 nan 0.000 0.208 134 R C 0.000 176.444 176.300 0.241 0.000 0.893 134 R CA 0.000 56.255 56.100 0.258 0.000 0.921 134 R CB 0.000 30.582 30.300 0.471 0.000 0.687 135 S N -0.302 115.653 115.700 0.425 0.000 2.847 135 S HA 0.365 4.805 4.470 -0.050 0.000 0.254 135 S C 1.146 175.949 174.600 0.339 0.000 1.039 135 S CA 0.153 58.551 58.200 0.330 0.000 1.113 135 S CB 1.603 65.007 63.200 0.340 0.000 1.092 135 S HN 0.406 nan 8.310 nan 0.000 0.620 136 A N 2.056 124.931 122.820 0.092 0.000 1.930 136 A HA 0.138 4.428 4.320 -0.050 0.000 0.217 136 A C 2.060 179.706 177.584 0.105 0.000 1.175 136 A CA 1.532 53.494 52.037 -0.125 0.000 0.627 136 A CB -0.671 17.748 19.000 -0.969 0.000 0.815 136 A HN 0.483 nan 8.150 nan 0.000 0.443 137 M N -1.022 118.584 119.600 0.009 0.000 2.358 137 M HA -0.021 4.429 4.480 -0.050 0.000 0.264 137 M C 1.659 177.987 176.300 0.046 0.000 1.064 137 M CA 1.388 56.695 55.300 0.012 0.000 1.093 137 M CB -0.435 32.155 32.600 -0.016 0.000 1.401 137 M HN 0.283 nan 8.290 nan 0.000 0.440 138 M N -2.323 117.310 119.600 0.054 0.000 2.435 138 M HA -0.021 4.429 4.480 -0.050 0.000 0.265 138 M C 1.649 177.969 176.300 0.034 0.000 1.104 138 M CA 1.008 56.313 55.300 0.008 0.000 1.140 138 M CB -1.004 31.562 32.600 -0.056 0.000 1.372 138 M HN 0.205 nan 8.290 nan 0.000 0.456 139 Y N 0.811 121.205 120.300 0.158 0.000 2.274 139 Y HA -0.117 4.403 4.550 -0.050 0.000 0.290 139 Y C 2.260 178.266 175.900 0.177 0.000 1.145 139 Y CA 1.242 59.466 58.100 0.208 0.000 1.203 139 Y CB -0.739 37.921 38.460 0.333 0.000 0.984 139 Y HN 0.157 nan 8.280 nan 0.000 0.533 140 I N -0.624 120.104 120.570 0.263 0.000 2.252 140 I HA -0.315 3.825 4.170 -0.050 0.000 0.245 140 I C 2.510 178.671 176.117 0.073 0.000 1.102 140 I CA 1.460 62.823 61.300 0.106 0.000 1.385 140 I CB -0.404 37.588 38.000 -0.013 0.000 1.064 140 I HN 0.221 nan 8.210 nan 0.000 0.414 141 Q N 1.070 120.907 119.800 0.062 0.000 2.119 141 Q HA -0.216 4.094 4.340 -0.050 0.000 0.201 141 Q C 2.028 178.056 176.000 0.047 0.000 0.972 141 Q CA 1.428 57.253 55.803 0.036 0.000 0.847 141 Q CB 0.105 28.854 28.738 0.018 0.000 0.903 141 Q HN 0.496 nan 8.270 nan 0.000 0.433 142 E N 0.101 120.344 120.200 0.071 0.000 2.153 142 E HA -0.187 4.134 4.350 -0.050 0.000 0.194 142 E C 1.983 178.639 176.600 0.093 0.000 0.988 142 E CA 0.978 57.425 56.400 0.078 0.000 0.811 142 E CB 0.015 29.775 29.700 0.100 0.000 0.746 142 E HN 0.369 nan 8.360 nan 0.000 0.466 143 L N 0.204 121.495 121.223 0.113 0.000 2.109 143 L HA -0.100 4.210 4.340 -0.050 0.000 0.207 143 L C 2.295 179.200 176.870 0.059 0.000 1.086 143 L CA 1.000 55.899 54.840 0.098 0.000 0.760 143 L CB -0.092 42.034 42.059 0.111 0.000 0.910 143 L HN -0.011 nan 8.230 nan 0.000 0.437 144 R N -0.605 119.921 120.500 0.043 0.000 2.297 144 R HA 0.019 4.329 4.340 -0.050 0.000 0.197 144 R C 2.236 178.548 176.300 0.020 0.000 0.943 144 R CA 0.874 56.989 56.100 0.024 0.000 1.038 144 R CB -0.060 30.247 30.300 0.012 0.000 0.957 144 R HN 0.391 nan 8.270 nan 0.000 0.484 145 S N 0.047 115.762 115.700 0.024 0.000 2.515 145 S HA 0.024 4.464 4.470 -0.050 0.000 0.231 145 S C 1.226 175.835 174.600 0.016 0.000 0.987 145 S CA 0.429 58.639 58.200 0.015 0.000 0.936 145 S CB 0.131 63.339 63.200 0.012 0.000 0.766 145 S HN 0.433 nan 8.310 nan 0.000 0.528 146 G N 1.301 110.117 108.800 0.026 0.000 2.470 146 G HA2 -0.186 3.744 3.960 -0.050 0.000 0.286 146 G HA3 -0.186 3.744 3.960 -0.050 0.000 0.286 146 G C -0.331 174.589 174.900 0.033 0.000 1.115 146 G CA -0.087 45.030 45.100 0.028 0.000 1.122 146 G HN 0.531 nan 8.290 nan 0.000 0.522 147 L N -0.126 121.126 121.223 0.049 0.000 2.417 147 L HA 0.604 4.914 4.340 -0.050 0.000 0.268 147 L C 1.309 178.228 176.870 0.083 0.000 1.158 147 L CA -0.254 54.627 54.840 0.068 0.000 0.819 147 L CB 0.637 42.752 42.059 0.093 0.000 1.112 147 L HN 0.426 nan 8.230 nan 0.000 0.458 148 R N 0.745 121.312 120.500 0.112 0.000 2.930 148 R HA 0.417 4.727 4.340 -0.050 0.000 0.257 148 R C -0.487 175.896 176.300 0.138 0.000 1.107 148 R CA -0.970 55.195 56.100 0.109 0.000 0.999 148 R CB 1.068 31.421 30.300 0.089 0.000 1.209 148 R HN 0.651 nan 8.270 nan 0.000 0.486 149 D N -0.016 120.452 120.400 0.113 0.000 4.187 149 D HA -0.305 4.305 4.640 -0.050 0.000 0.175 149 D C 1.201 177.537 176.300 0.060 0.000 0.709 149 D CA 2.288 56.357 54.000 0.115 0.000 1.055 149 D CB -0.486 40.394 40.800 0.134 0.000 0.477 149 D HN 0.408 nan 8.370 nan 0.000 0.438 150 M N -1.109 118.482 119.600 -0.015 0.000 2.466 150 M HA 0.063 4.513 4.480 -0.050 0.000 0.265 150 M C 2.134 178.370 176.300 -0.107 0.000 1.122 150 M CA 1.362 56.601 55.300 -0.101 0.000 1.157 150 M CB -1.105 31.382 32.600 -0.188 0.000 1.352 150 M HN 0.327 nan 8.290 nan 0.000 0.464 151 H N 0.169 119.265 119.070 0.042 0.000 2.387 151 H HA -0.122 4.404 4.556 -0.050 0.000 0.299 151 H C 1.949 177.305 175.328 0.047 0.000 1.090 151 H CA 1.410 57.482 56.048 0.040 0.000 1.332 151 H CB -0.071 29.713 29.762 0.037 0.000 1.386 151 H HN 0.146 nan 8.280 nan 0.000 0.516 152 L N 0.153 121.470 121.223 0.156 0.000 2.072 152 L HA -0.069 4.241 4.340 -0.050 0.000 0.205 152 L C 2.072 178.992 176.870 0.082 0.000 1.079 152 L CA 1.095 56.003 54.840 0.112 0.000 0.752 152 L CB -0.476 41.639 42.059 0.093 0.000 0.906 152 L HN 0.265 nan 8.230 nan 0.000 0.436 153 L N -1.379 119.877 121.223 0.054 0.000 2.083 153 L HA -0.135 4.175 4.340 -0.050 0.000 0.209 153 L C 2.485 179.373 176.870 0.030 0.000 1.083 153 L CA 1.985 56.843 54.840 0.029 0.000 0.752 153 L CB -0.775 41.288 42.059 0.006 0.000 0.899 153 L HN 0.313 nan 8.230 nan 0.000 0.433 154 S N -2.160 113.562 115.700 0.037 0.000 2.453 154 S HA -0.167 4.273 4.470 -0.050 0.000 0.231 154 S C 2.122 176.770 174.600 0.081 0.000 1.005 154 S CA 0.934 59.160 58.200 0.043 0.000 0.949 154 S CB -0.624 62.597 63.200 0.036 0.000 0.774 154 S HN 0.734 nan 8.310 nan 0.000 0.510 155 C N 0.792 120.157 119.300 0.107 0.000 2.500 155 C HA 0.177 4.607 4.460 -0.050 0.000 0.279 155 C C 2.330 177.415 174.990 0.158 0.000 1.288 155 C CA 0.429 59.543 59.018 0.160 0.000 1.710 155 C CB -1.441 26.398 27.740 0.166 0.000 2.052 155 C HN 0.618 nan 8.230 nan 0.000 0.488 156 L N 0.540 121.821 121.223 0.095 0.000 2.201 156 L HA -0.068 4.242 4.340 -0.050 0.000 0.212 156 L C 2.579 179.452 176.870 0.005 0.000 1.105 156 L CA 1.686 56.554 54.840 0.047 0.000 0.775 156 L CB -0.720 41.359 42.059 0.032 0.000 0.913 156 L HN 0.452 nan 8.230 nan 0.000 0.440 157 E N -0.117 120.090 120.200 0.013 0.000 2.208 157 E HA -0.155 4.165 4.350 -0.050 0.000 0.193 157 E C 2.199 178.795 176.600 -0.007 0.000 0.988 157 E CA 1.109 57.501 56.400 -0.013 0.000 0.828 157 E CB 0.208 29.901 29.700 -0.011 0.000 0.763 157 E HN 0.516 nan 8.360 nan 0.000 0.478 158 S N -0.016 115.708 115.700 0.040 0.000 2.458 158 S HA -0.069 4.371 4.470 -0.050 0.000 0.223 158 S C 1.914 176.526 174.600 0.020 0.000 1.019 158 S CA 0.137 58.377 58.200 0.067 0.000 0.937 158 S CB -0.056 63.236 63.200 0.153 0.000 0.788 158 S HN 0.221 nan 8.310 nan 0.000 0.511 159 L N 2.397 123.581 121.223 -0.066 0.000 2.056 159 L HA 0.169 4.479 4.340 -0.050 0.000 0.207 159 L C 2.634 179.327 176.870 -0.295 0.000 1.078 159 L CA 1.746 56.335 54.840 -0.418 0.000 0.749 159 L CB -0.824 41.005 42.059 -0.383 0.000 0.901 159 L HN 0.316 nan 8.230 nan 0.000 0.433 160 R N -0.870 119.532 120.500 -0.163 0.000 2.091 160 R HA -0.135 4.175 4.340 -0.050 0.000 0.238 160 R C 2.043 178.266 176.300 -0.128 0.000 1.136 160 R CA 1.936 57.961 56.100 -0.125 0.000 0.959 160 R CB -0.368 29.878 30.300 -0.089 0.000 0.856 160 R HN 0.365 nan 8.270 nan 0.000 0.437 161 V N 0.580 120.425 119.914 -0.115 0.000 2.343 161 V HA -0.235 3.855 4.120 -0.050 0.000 0.247 161 V C 2.282 178.274 176.094 -0.169 0.000 1.051 161 V CA 2.095 64.329 62.300 -0.110 0.000 1.036 161 V CB -0.280 31.500 31.823 -0.071 0.000 0.654 161 V HN 0.391 nan 8.190 nan 0.000 0.451 162 S N 0.193 115.753 115.700 -0.234 0.000 2.343 162 S HA -0.116 4.324 4.470 -0.050 0.000 0.219 162 S C 1.883 176.222 174.600 -0.434 0.000 1.033 162 S CA 1.488 59.438 58.200 -0.418 0.000 1.014 162 S CB -0.437 62.444 63.200 -0.532 0.000 0.915 162 S HN 0.463 nan 8.310 nan 0.000 0.435 163 L N 1.830 122.874 121.223 -0.298 0.000 2.261 163 L HA -0.133 4.177 4.340 -0.050 0.000 0.216 163 L C 2.155 178.961 176.870 -0.105 0.000 1.114 163 L CA 0.706 55.459 54.840 -0.146 0.000 0.777 163 L CB -0.527 41.477 42.059 -0.092 0.000 0.910 163 L HN 0.292 nan 8.230 nan 0.000 0.440 164 N N -0.347 118.279 118.700 -0.123 0.000 2.258 164 N HA -0.064 4.646 4.740 -0.050 0.000 0.183 164 N C 1.504 176.953 175.510 -0.101 0.000 1.029 164 N CA 1.002 53.999 53.050 -0.088 0.000 0.857 164 N CB -0.177 38.265 38.487 -0.075 0.000 1.008 164 N HN 0.329 nan 8.380 nan 0.000 0.433 165 N N 1.159 119.776 118.700 -0.139 0.000 2.376 165 N HA -0.008 4.702 4.740 -0.050 0.000 0.177 165 N C 0.073 175.487 175.510 -0.160 0.000 1.024 165 N CA 0.321 53.292 53.050 -0.133 0.000 0.893 165 N CB -0.327 38.082 38.487 -0.130 0.000 0.980 165 N HN 0.209 nan 8.380 nan 0.000 0.439 166 N N 2.087 120.638 118.700 -0.248 0.000 2.399 166 N HA 0.164 4.874 4.740 -0.050 0.000 0.250 166 N C -1.997 173.447 175.510 -0.110 0.000 1.272 166 N CA -0.797 52.087 53.050 -0.276 0.000 0.928 166 N CB 0.007 38.118 38.487 -0.627 0.000 1.158 166 N HN 0.141 nan 8.380 nan 0.000 0.463 167 P HA 0.086 nan 4.420 nan 0.000 0.286 167 P C 0.609 177.948 177.300 0.066 0.000 1.293 167 P CA -0.372 62.738 63.100 0.018 0.000 0.770 167 P CB 0.566 32.286 31.700 0.033 0.000 1.206 168 V N -0.724 119.215 119.914 0.041 0.000 2.295 168 V HA -0.203 3.887 4.120 -0.050 0.000 0.246 168 V C 2.871 178.984 176.094 0.032 0.000 1.049 168 V CA 2.524 64.841 62.300 0.029 0.000 1.024 168 V CB -1.782 30.041 31.823 0.001 0.000 0.648 168 V HN 0.704 nan 8.190 nan 0.000 0.447 169 S N -1.046 114.675 115.700 0.035 0.000 2.387 169 S HA -0.308 4.132 4.470 -0.050 0.000 0.230 169 S C 1.670 176.311 174.600 0.068 0.000 1.035 169 S CA 2.107 60.316 58.200 0.015 0.000 1.014 169 S CB -0.585 62.633 63.200 0.031 0.000 0.836 169 S HN 0.734 nan 8.310 nan 0.000 0.466 170 W N 1.367 122.651 121.300 -0.028 0.000 2.388 170 W HA -0.047 4.583 4.660 -0.050 0.000 0.294 170 W C 1.948 178.496 176.519 0.048 0.000 1.212 170 W CA 1.336 58.689 57.345 0.013 0.000 1.271 170 W CB -0.237 29.230 29.460 0.011 0.000 1.126 170 W HN 0.134 nan 8.180 nan 0.000 0.535 171 V N 0.194 120.262 119.914 0.256 0.000 2.719 171 V HA -0.243 3.848 4.120 -0.050 0.000 0.252 171 V C 1.992 178.174 176.094 0.147 0.000 1.065 171 V CA 1.821 64.246 62.300 0.209 0.000 1.086 171 V CB -0.813 31.087 31.823 0.127 0.000 0.700 171 V HN 0.216 nan 8.190 nan 0.000 0.467 172 Q N 0.659 120.400 119.800 -0.099 0.000 2.119 172 Q HA -0.153 4.157 4.340 -0.050 0.000 0.201 172 Q C 2.354 178.261 176.000 -0.154 0.000 0.972 172 Q CA 2.040 57.595 55.803 -0.414 0.000 0.847 172 Q CB -0.324 27.984 28.738 -0.717 0.000 0.903 172 Q HN 0.823 nan 8.270 nan 0.000 0.433 173 T N -1.551 112.929 114.554 -0.124 0.000 3.035 173 T HA -0.071 4.249 4.350 -0.050 0.000 0.268 173 T C 1.357 176.015 174.700 -0.069 0.000 1.109 173 T CA 0.348 62.381 62.100 -0.110 0.000 1.119 173 T CB -0.209 68.565 68.868 -0.157 0.000 0.900 173 T HN 0.190 nan 8.240 nan 0.000 0.503 174 F N 2.720 122.561 119.950 -0.182 0.000 2.118 174 F HA 0.312 4.809 4.527 -0.050 0.000 0.293 174 F C 1.857 177.737 175.800 0.135 0.000 1.102 174 F CA 0.879 58.835 58.000 -0.074 0.000 1.247 174 F CB -0.904 38.062 39.000 -0.057 0.000 1.017 174 F HN 0.436 nan 8.300 nan 0.000 0.475 175 G N 0.506 109.573 108.800 0.445 0.000 2.602 175 G HA2 -0.419 3.511 3.960 -0.050 0.000 0.317 175 G HA3 -0.419 3.511 3.960 -0.050 0.000 0.317 175 G C 1.227 176.302 174.900 0.293 0.000 1.327 175 G CA 1.063 46.483 45.100 0.534 0.000 0.971 175 G HN 1.040 nan 8.290 nan 0.000 0.540 176 A N -1.247 121.682 122.820 0.182 0.000 1.933 176 A HA 0.046 4.336 4.320 -0.050 0.000 0.218 176 A C 2.217 179.747 177.584 -0.090 0.000 1.175 176 A CA 2.331 54.393 52.037 0.042 0.000 0.628 176 A CB -0.508 18.518 19.000 0.044 0.000 0.814 176 A HN 0.764 nan 8.150 nan 0.000 0.444 177 E N -0.838 119.281 120.200 -0.134 0.000 2.023 177 E HA -0.162 4.158 4.350 -0.050 0.000 0.196 177 E C 2.170 178.572 176.600 -0.331 0.000 1.003 177 E CA 1.075 57.358 56.400 -0.194 0.000 0.809 177 E CB -0.399 29.198 29.700 -0.172 0.000 0.755 177 E HN 0.592 nan 8.360 nan 0.000 0.449 178 G N 0.955 109.345 108.800 -0.683 0.000 2.443 178 G HA2 -0.206 3.724 3.960 -0.050 0.000 0.219 178 G HA3 -0.206 3.724 3.960 -0.050 0.000 0.219 178 G C 1.523 176.048 174.900 -0.625 0.000 1.131 178 G CA 0.348 44.812 45.100 -1.060 0.000 0.775 178 G HN 0.122 nan 8.290 nan 0.000 0.547 179 L N 1.246 122.176 121.223 -0.487 0.000 2.027 179 L HA 0.256 4.566 4.340 -0.050 0.000 0.206 179 L C 2.918 179.659 176.870 -0.214 0.000 1.074 179 L CA 2.122 56.758 54.840 -0.339 0.000 0.745 179 L CB -0.560 41.213 42.059 -0.477 0.000 0.898 179 L HN 0.168 nan 8.230 nan 0.000 0.433 180 A N -1.625 121.093 122.820 -0.171 0.000 2.121 180 A HA -0.086 4.204 4.320 -0.050 0.000 0.218 180 A C 2.264 179.801 177.584 -0.080 0.000 1.154 180 A CA 1.554 53.527 52.037 -0.106 0.000 0.679 180 A CB -0.635 18.314 19.000 -0.084 0.000 0.795 180 A HN 0.558 nan 8.150 nan 0.000 0.458 181 S N -0.081 115.564 115.700 -0.092 0.000 2.362 181 S HA -0.005 4.435 4.470 -0.050 0.000 0.221 181 S C 1.769 176.363 174.600 -0.010 0.000 1.032 181 S CA 1.036 59.210 58.200 -0.044 0.000 0.973 181 S CB -0.442 62.733 63.200 -0.042 0.000 0.849 181 S HN 0.524 nan 8.310 nan 0.000 0.465 182 L N 1.193 122.412 121.223 -0.006 0.000 2.081 182 L HA -0.134 4.176 4.340 -0.050 0.000 0.212 182 L C 1.939 178.810 176.870 0.002 0.000 1.080 182 L CA 1.180 56.029 54.840 0.016 0.000 0.754 182 L CB -0.555 41.508 42.059 0.007 0.000 0.893 182 L HN 0.291 nan 8.230 nan 0.000 0.433 183 L N -1.277 119.930 121.223 -0.025 0.000 2.492 183 L HA -0.080 4.230 4.340 -0.050 0.000 0.223 183 L C 1.671 178.547 176.870 0.010 0.000 1.132 183 L CA 0.276 55.109 54.840 -0.011 0.000 0.850 183 L CB -0.251 41.783 42.059 -0.042 0.000 0.966 183 L HN 0.161 nan 8.230 nan 0.000 0.454 184 D N 0.008 120.412 120.400 0.006 0.000 2.262 184 D HA -0.006 4.604 4.640 -0.050 0.000 0.212 184 D C 2.084 178.403 176.300 0.032 0.000 0.964 184 D CA 0.674 54.683 54.000 0.014 0.000 0.875 184 D CB 0.353 41.153 40.800 0.001 0.000 0.996 184 D HN 0.058 nan 8.370 nan 0.000 0.497 185 I N 0.455 121.045 120.570 0.034 0.000 2.315 185 I HA -0.149 3.991 4.170 -0.050 0.000 0.248 185 I C 2.103 178.250 176.117 0.051 0.000 1.117 185 I CA 0.496 61.821 61.300 0.041 0.000 1.404 185 I CB -0.165 37.861 38.000 0.043 0.000 1.071 185 I HN 0.084 nan 8.210 nan 0.000 0.419 186 L N 0.574 121.837 121.223 0.067 0.000 2.012 186 L HA -0.216 4.094 4.340 -0.050 0.000 0.210 186 L C 2.411 179.424 176.870 0.238 0.000 1.073 186 L CA 1.944 56.855 54.840 0.120 0.000 0.748 186 L CB -0.867 41.276 42.059 0.139 0.000 0.891 186 L HN 0.121 nan 8.230 nan 0.000 0.431 187 K N -0.437 120.065 120.400 0.169 0.000 2.097 187 K HA -0.200 4.090 4.320 -0.050 0.000 0.206 187 K C 2.355 179.030 176.600 0.125 0.000 1.049 187 K CA 1.123 57.497 56.287 0.145 0.000 0.933 187 K CB -0.192 32.340 32.500 0.055 0.000 0.717 187 K HN 0.318 nan 8.250 nan 0.000 0.442 188 R N 0.670 121.219 120.500 0.081 0.000 2.070 188 R HA -0.086 4.224 4.340 -0.050 0.000 0.233 188 R C 2.483 178.813 176.300 0.051 0.000 1.137 188 R CA 1.216 57.349 56.100 0.056 0.000 0.945 188 R CB -0.482 29.841 30.300 0.039 0.000 0.845 188 R HN 0.165 nan 8.270 nan 0.000 0.430 189 L N -0.093 121.146 121.223 0.026 0.000 2.131 189 L HA -0.206 4.104 4.340 -0.050 0.000 0.210 189 L C 2.601 179.436 176.870 -0.057 0.000 1.092 189 L CA 1.124 55.945 54.840 -0.031 0.000 0.759 189 L CB -0.546 41.462 42.059 -0.085 0.000 0.903 189 L HN 0.332 nan 8.230 nan 0.000 0.435 190 H N -0.301 118.779 119.070 0.018 0.000 2.389 190 H HA -0.102 4.424 4.556 -0.050 0.000 0.299 190 H C 0.745 176.080 175.328 0.012 0.000 1.081 190 H CA 1.381 57.437 56.048 0.013 0.000 1.345 190 H CB -0.025 29.742 29.762 0.008 0.000 1.393 190 H HN 0.350 nan 8.280 nan 0.000 0.520 191 D N 0.417 120.892 120.400 0.126 0.000 2.519 191 D HA -0.006 4.605 4.640 -0.050 0.000 0.238 191 D C 1.090 177.417 176.300 0.045 0.000 1.192 191 D CA 0.187 54.230 54.000 0.072 0.000 0.835 191 D CB 0.130 40.963 40.800 0.055 0.000 0.975 191 D HN 0.279 nan 8.370 nan 0.000 0.490 192 E N 0.299 120.523 120.200 0.039 0.000 2.501 192 E HA 0.034 4.354 4.350 -0.050 0.000 0.201 192 E C 0.593 177.208 176.600 0.026 0.000 1.016 192 E CA 0.017 56.432 56.400 0.026 0.000 0.920 192 E CB 0.161 29.872 29.700 0.019 0.000 1.023 192 E HN -0.174 nan 8.360 nan 0.000 0.474 193 K N 1.157 121.576 120.400 0.033 0.000 3.000 193 K HA 0.049 4.339 4.320 -0.050 0.000 0.265 193 K C 0.013 176.628 176.600 0.025 0.000 1.260 193 K CA 0.188 56.494 56.287 0.031 0.000 1.209 193 K CB -0.490 32.036 32.500 0.042 0.000 1.484 193 K HN 0.034 nan 8.250 nan 0.000 0.283 194 E N 1.099 121.311 120.200 0.020 0.000 2.511 194 E HA 0.095 4.415 4.350 -0.050 0.000 0.214 194 E C -1.165 175.444 176.600 0.014 0.000 1.062 194 E CA -0.044 56.366 56.400 0.015 0.000 1.213 194 E CB 0.257 29.964 29.700 0.012 0.000 1.214 194 E HN 0.402 nan 8.360 nan 0.000 0.441 195 E N -0.120 120.091 120.200 0.018 0.000 2.649 195 E HA 0.050 4.370 4.350 -0.050 0.000 0.308 195 E C -0.938 175.676 176.600 0.023 0.000 1.017 195 E CA -0.229 56.182 56.400 0.019 0.000 0.848 195 E CB 1.050 30.762 29.700 0.021 0.000 1.240 195 E HN 0.236 nan 8.360 nan 0.000 0.421 196 T N -0.626 113.940 114.554 0.020 0.000 2.735 196 T HA 0.516 4.836 4.350 -0.050 0.000 0.262 196 T C 0.543 175.255 174.700 0.019 0.000 0.955 196 T CA 0.208 62.319 62.100 0.019 0.000 1.022 196 T CB 1.134 70.011 68.868 0.015 0.000 1.455 196 T HN 0.504 nan 8.240 nan 0.000 0.583 197 S N -0.958 114.751 115.700 0.015 0.000 3.143 197 S HA 0.003 4.443 4.470 -0.050 0.000 0.291 197 S C 0.516 175.127 174.600 0.018 0.000 1.294 197 S CA 1.238 59.446 58.200 0.014 0.000 1.115 197 S CB -1.839 61.368 63.200 0.013 0.000 1.318 197 S HN 1.948 nan 8.310 nan 0.000 0.685 198 G N 0.430 109.244 108.800 0.024 0.000 1.834 198 G HA2 0.357 4.287 3.960 -0.050 0.000 0.247 198 G HA3 0.357 4.287 3.960 -0.050 0.000 0.247 198 G C -1.269 173.663 174.900 0.054 0.000 1.691 198 G CA -0.717 44.403 45.100 0.034 0.000 0.922 198 G HN 0.159 nan 8.290 nan 0.000 0.682 199 N N 0.512 119.240 118.700 0.048 0.000 2.404 199 N HA 0.468 5.178 4.740 -0.050 0.000 0.297 199 N C -0.148 175.421 175.510 0.098 0.000 1.163 199 N CA -0.610 52.486 53.050 0.075 0.000 0.864 199 N CB 2.388 40.900 38.487 0.042 0.000 1.247 199 N HN 0.449 nan 8.380 nan 0.000 0.510 200 Y N 0.030 120.326 120.300 -0.006 0.000 2.500 200 Y HA 0.158 4.678 4.550 -0.050 0.000 0.284 200 Y C -0.099 175.797 175.900 -0.006 0.000 1.118 200 Y CA 0.579 58.676 58.100 -0.005 0.000 1.241 200 Y CB 0.852 39.311 38.460 -0.002 0.000 1.171 200 Y HN 0.415 nan 8.280 nan 0.000 0.540 201 D N -0.575 119.905 120.400 0.133 0.000 2.513 201 D HA 0.162 4.772 4.640 -0.050 0.000 0.295 201 D C 0.173 176.484 176.300 0.017 0.000 1.202 201 D CA 0.177 54.217 54.000 0.066 0.000 0.849 201 D CB 0.735 41.589 40.800 0.091 0.000 1.116 201 D HN 0.194 nan 8.370 nan 0.000 0.502 202 S N -0.731 114.968 115.700 -0.002 0.000 2.559 202 S HA 0.137 4.577 4.470 -0.050 0.000 0.226 202 S C 1.494 176.097 174.600 0.004 0.000 1.000 202 S CA -0.374 57.814 58.200 -0.020 0.000 0.948 202 S CB 0.624 63.808 63.200 -0.027 0.000 0.870 202 S HN 0.067 nan 8.310 nan 0.000 0.497 203 R N 2.037 122.542 120.500 0.009 0.000 2.153 203 R HA 0.235 4.545 4.340 -0.050 0.000 0.218 203 R C 1.944 178.264 176.300 0.034 0.000 1.072 203 R CA 1.072 57.191 56.100 0.031 0.000 0.990 203 R CB -0.256 30.043 30.300 -0.002 0.000 0.889 203 R HN 0.460 nan 8.270 nan 0.000 0.452 204 N N 0.867 119.578 118.700 0.018 0.000 2.142 204 N HA -0.173 4.537 4.740 -0.050 0.000 0.186 204 N C 1.638 177.157 175.510 0.015 0.000 1.023 204 N CA 1.175 54.234 53.050 0.015 0.000 0.852 204 N CB 0.013 38.510 38.487 0.017 0.000 0.998 204 N HN 0.388 nan 8.380 nan 0.000 0.424 205 Q N 0.127 119.928 119.800 0.000 0.000 2.061 205 Q HA -0.179 4.131 4.340 -0.050 0.000 0.204 205 Q C 1.948 177.991 176.000 0.072 0.000 0.984 205 Q CA 1.202 56.995 55.803 -0.016 0.000 0.846 205 Q CB -0.374 28.303 28.738 -0.102 0.000 0.902 205 Q HN 0.607 nan 8.270 nan 0.000 0.421 206 H N 0.000 119.054 119.070 -0.027 0.000 2.421 206 H HA -0.125 4.401 4.556 -0.050 0.000 0.298 206 H C 1.801 177.126 175.328 -0.004 0.000 1.087 206 H CA 0.904 56.945 56.048 -0.011 0.000 1.330 206 H CB 0.512 30.265 29.762 -0.014 0.000 1.388 206 H HN 0.149 nan 8.280 nan 0.000 0.526 207 E N 0.770 120.950 120.200 -0.033 0.000 2.106 207 E HA -0.087 4.233 4.350 -0.050 0.000 0.192 207 E C 2.251 178.825 176.600 -0.043 0.000 0.984 207 E CA 0.836 57.179 56.400 -0.095 0.000 0.806 207 E CB -0.096 29.570 29.700 -0.057 0.000 0.750 207 E HN 0.554 nan 8.360 nan 0.000 0.458 208 I N 0.355 120.926 120.570 0.003 0.000 2.226 208 I HA -0.255 3.885 4.170 -0.050 0.000 0.245 208 I C 1.781 177.914 176.117 0.027 0.000 1.100 208 I CA 0.556 61.866 61.300 0.017 0.000 1.374 208 I CB -0.301 37.718 38.000 0.032 0.000 1.057 208 I HN 0.166 nan 8.210 nan 0.000 0.413 209 I N 0.861 121.464 120.570 0.055 0.000 2.264 209 I HA -0.245 3.895 4.170 -0.050 0.000 0.248 209 I C 2.610 178.759 176.117 0.053 0.000 1.111 209 I CA 1.635 62.984 61.300 0.081 0.000 1.382 209 I CB -1.217 36.877 38.000 0.157 0.000 1.060 209 I HN 0.297 nan 8.210 nan 0.000 0.418 210 R N -0.483 120.015 120.500 -0.004 0.000 2.090 210 R HA -0.078 4.233 4.340 -0.050 0.000 0.228 210 R C 2.479 178.772 176.300 -0.012 0.000 1.110 210 R CA 1.254 57.332 56.100 -0.036 0.000 0.973 210 R CB -0.463 29.758 30.300 -0.131 0.000 0.869 210 R HN 0.334 nan 8.270 nan 0.000 0.440 211 C N 0.972 120.264 119.300 -0.014 0.000 2.436 211 C HA -0.064 4.366 4.460 -0.050 0.000 0.277 211 C C 2.591 177.619 174.990 0.063 0.000 1.241 211 C CA 0.632 59.649 59.018 -0.002 0.000 1.721 211 C CB -0.875 26.852 27.740 -0.021 0.000 2.043 211 C HN 0.418 nan 8.230 nan 0.000 0.472 212 L N 0.866 122.122 121.223 0.056 0.000 2.127 212 L HA -0.173 4.137 4.340 -0.050 0.000 0.211 212 L C 2.740 179.703 176.870 0.155 0.000 1.089 212 L CA 1.348 56.243 54.840 0.093 0.000 0.757 212 L CB -0.676 41.409 42.059 0.043 0.000 0.899 212 L HN 0.347 nan 8.230 nan 0.000 0.434 213 K N 0.647 121.108 120.400 0.102 0.000 2.031 213 K HA -0.115 4.175 4.320 -0.050 0.000 0.205 213 K C 2.109 178.764 176.600 0.090 0.000 1.049 213 K CA 1.552 57.892 56.287 0.088 0.000 0.939 213 K CB -0.099 32.434 32.500 0.056 0.000 0.717 213 K HN 0.260 nan 8.250 nan 0.000 0.438 214 A N 0.575 123.441 122.820 0.077 0.000 1.930 214 A HA -0.142 4.148 4.320 -0.050 0.000 0.217 214 A C 2.122 179.765 177.584 0.098 0.000 1.175 214 A CA 1.170 53.240 52.037 0.054 0.000 0.627 214 A CB -0.773 18.233 19.000 0.010 0.000 0.815 214 A HN 0.420 nan 8.150 nan 0.000 0.443 215 F N 0.242 120.194 119.950 0.003 0.000 2.069 215 F HA -0.140 4.358 4.527 -0.050 0.000 0.298 215 F C 2.082 177.923 175.800 0.069 0.000 1.113 215 F CA 2.031 60.059 58.000 0.047 0.000 1.214 215 F CB -0.154 38.890 39.000 0.072 0.000 0.978 215 F HN 0.117 nan 8.300 nan 0.000 0.474 216 M N 0.389 120.131 119.600 0.236 0.000 2.691 216 M HA -0.073 4.377 4.480 -0.050 0.000 0.227 216 M C 1.187 177.512 176.300 0.041 0.000 1.120 216 M CA 0.159 55.530 55.300 0.118 0.000 1.034 216 M CB -0.522 32.180 32.600 0.170 0.000 1.675 216 M HN 0.153 nan 8.290 nan 0.000 0.514 217 N N 2.035 120.749 118.700 0.023 0.000 2.459 217 N HA -0.058 4.652 4.740 -0.050 0.000 0.181 217 N C -0.072 175.437 175.510 -0.000 0.000 1.046 217 N CA 0.602 53.660 53.050 0.013 0.000 0.904 217 N CB -0.008 38.484 38.487 0.008 0.000 0.964 217 N HN 0.594 nan 8.380 nan 0.000 0.444 218 N N -1.545 117.144 118.700 -0.019 0.000 2.457 218 N HA 0.249 4.959 4.740 -0.050 0.000 0.290 218 N C 0.334 175.848 175.510 0.006 0.000 1.232 218 N CA -0.701 52.346 53.050 -0.004 0.000 0.852 218 N CB 1.160 39.647 38.487 -0.000 0.000 1.313 218 N HN -0.296 nan 8.380 nan 0.000 0.522 219 K N -0.788 119.633 120.400 0.036 0.000 2.211 219 K HA -0.030 4.260 4.320 -0.050 0.000 0.203 219 K C 1.108 177.747 176.600 0.065 0.000 1.050 219 K CA 0.897 57.210 56.287 0.044 0.000 0.945 219 K CB -0.333 32.197 32.500 0.050 0.000 0.732 219 K HN 0.487 nan 8.250 nan 0.000 0.451 220 F N 1.290 121.203 119.950 -0.062 0.000 2.113 220 F HA -0.041 4.456 4.527 -0.050 0.000 0.297 220 F C 2.111 177.860 175.800 -0.086 0.000 1.103 220 F CA 1.715 59.676 58.000 -0.064 0.000 1.248 220 F CB -0.747 38.206 39.000 -0.078 0.000 0.999 220 F HN -0.017 nan 8.300 nan 0.000 0.475 221 G N 1.041 109.680 108.800 -0.268 0.000 2.440 221 G HA2 -0.255 3.675 3.960 -0.050 0.000 0.218 221 G HA3 -0.255 3.675 3.960 -0.050 0.000 0.218 221 G C 1.840 176.680 174.900 -0.099 0.000 1.154 221 G CA 1.297 46.121 45.100 -0.460 0.000 0.767 221 G HN 0.485 nan 8.290 nan 0.000 0.552 222 I N 0.108 120.641 120.570 -0.061 0.000 2.127 222 I HA -0.192 3.948 4.170 -0.050 0.000 0.241 222 I C 2.867 178.959 176.117 -0.041 0.000 1.075 222 I CA 1.333 62.628 61.300 -0.008 0.000 1.334 222 I CB -0.182 37.819 38.000 0.001 0.000 1.040 222 I HN 0.040 nan 8.210 nan 0.000 0.405 223 K N 0.533 120.876 120.400 -0.095 0.000 2.057 223 K HA -0.155 4.135 4.320 -0.050 0.000 0.207 223 K C 2.088 178.595 176.600 -0.155 0.000 1.049 223 K CA 2.068 58.292 56.287 -0.105 0.000 0.931 223 K CB -0.394 32.051 32.500 -0.091 0.000 0.714 223 K HN 0.339 nan 8.250 nan 0.000 0.440 224 T N 1.347 115.720 114.554 -0.302 0.000 2.821 224 T HA -0.158 4.162 4.350 -0.050 0.000 0.267 224 T C 1.821 176.488 174.700 -0.054 0.000 1.046 224 T CA 1.478 63.421 62.100 -0.261 0.000 1.139 224 T CB -0.142 68.434 68.868 -0.487 0.000 0.871 224 T HN 0.221 nan 8.240 nan 0.000 0.454 225 M N 1.364 120.987 119.600 0.038 0.000 2.065 225 M HA -0.022 4.428 4.480 -0.050 0.000 0.259 225 M C 1.865 178.168 176.300 0.005 0.000 1.069 225 M CA 1.690 57.023 55.300 0.056 0.000 1.110 225 M CB -0.714 31.950 32.600 0.107 0.000 1.328 225 M HN 0.149 nan 8.290 nan 0.000 0.405 226 L N -0.245 120.976 121.223 -0.004 0.000 2.187 226 L HA -0.201 4.109 4.340 -0.050 0.000 0.213 226 L C 2.117 178.977 176.870 -0.017 0.000 1.100 226 L CA 1.345 56.179 54.840 -0.009 0.000 0.765 226 L CB -0.837 41.216 42.059 -0.010 0.000 0.904 226 L HN 0.441 nan 8.230 nan 0.000 0.437 227 E N -0.542 119.643 120.200 -0.026 0.000 2.358 227 E HA -0.059 4.261 4.350 -0.050 0.000 0.195 227 E C 0.901 177.487 176.600 -0.023 0.000 1.010 227 E CA 0.623 57.008 56.400 -0.025 0.000 0.856 227 E CB 0.012 29.693 29.700 -0.032 0.000 0.795 227 E HN 0.531 nan 8.360 nan 0.000 0.504 228 T N -1.077 113.462 114.554 -0.025 0.000 2.900 228 T HA 0.037 4.357 4.350 -0.050 0.000 0.307 228 T C 0.895 175.580 174.700 -0.024 0.000 1.065 228 T CA -0.369 61.714 62.100 -0.028 0.000 1.105 228 T CB 1.786 70.632 68.868 -0.037 0.000 0.979 228 T HN 0.003 nan 8.240 nan 0.000 0.544 229 E N 0.339 120.524 120.200 -0.025 0.000 2.285 229 E HA -0.057 4.263 4.350 -0.050 0.000 0.194 229 E C 1.201 177.785 176.600 -0.026 0.000 0.997 229 E CA 0.684 57.071 56.400 -0.022 0.000 0.845 229 E CB 0.204 29.891 29.700 -0.021 0.000 0.782 229 E HN 0.855 nan 8.360 nan 0.000 0.491 230 E N -1.825 118.356 120.200 -0.030 0.000 2.743 230 E HA 0.108 4.428 4.350 -0.050 0.000 0.222 230 E C 1.196 177.773 176.600 -0.038 0.000 0.959 230 E CA 0.106 56.484 56.400 -0.037 0.000 1.198 230 E CB 1.107 30.783 29.700 -0.040 0.000 1.100 230 E HN 0.243 nan 8.360 nan 0.000 0.518 231 G N 1.540 110.321 108.800 -0.033 0.000 2.446 231 G HA2 -0.243 3.687 3.960 -0.050 0.000 0.217 231 G HA3 -0.243 3.687 3.960 -0.050 0.000 0.217 231 G C 1.505 176.393 174.900 -0.021 0.000 1.168 231 G CA 0.728 45.810 45.100 -0.030 0.000 0.771 231 G HN 0.103 nan 8.290 nan 0.000 0.551 232 I N 0.021 120.580 120.570 -0.018 0.000 2.277 232 I HA -0.012 4.128 4.170 -0.050 0.000 0.243 232 I C 2.511 178.611 176.117 -0.028 0.000 1.094 232 I CA 0.417 61.709 61.300 -0.014 0.000 1.393 232 I CB -0.218 37.777 38.000 -0.009 0.000 1.078 232 I HN 0.192 nan 8.210 nan 0.000 0.417 233 L N 0.963 122.162 121.223 -0.041 0.000 2.043 233 L HA -0.202 4.109 4.340 -0.050 0.000 0.212 233 L C 2.187 179.003 176.870 -0.091 0.000 1.075 233 L CA 1.994 56.798 54.840 -0.061 0.000 0.752 233 L CB -0.567 41.456 42.059 -0.061 0.000 0.891 233 L HN 0.151 nan 8.230 nan 0.000 0.432 234 L N -1.316 119.849 121.223 -0.097 0.000 2.291 234 L HA -0.134 4.176 4.340 -0.050 0.000 0.214 234 L C 2.308 179.129 176.870 -0.082 0.000 1.120 234 L CA 0.332 55.079 54.840 -0.155 0.000 0.799 234 L CB -0.426 41.568 42.059 -0.108 0.000 0.925 234 L HN 0.311 nan 8.230 nan 0.000 0.446 235 L N -1.082 120.125 121.223 -0.027 0.000 2.201 235 L HA -0.115 4.195 4.340 -0.050 0.000 0.212 235 L C 2.166 179.037 176.870 0.002 0.000 1.105 235 L CA 1.282 56.129 54.840 0.012 0.000 0.775 235 L CB -0.110 41.958 42.059 0.016 0.000 0.913 235 L HN -0.041 nan 8.230 nan 0.000 0.440 236 V N -1.025 118.870 119.914 -0.032 0.000 2.535 236 V HA -0.138 3.952 4.120 -0.050 0.000 0.246 236 V C 2.475 178.543 176.094 -0.043 0.000 1.045 236 V CA 1.189 63.466 62.300 -0.038 0.000 1.058 236 V CB -0.437 31.352 31.823 -0.057 0.000 0.689 236 V HN 0.374 nan 8.190 nan 0.000 0.461 237 R N 0.263 120.709 120.500 -0.091 0.000 2.189 237 R HA -0.029 4.281 4.340 -0.050 0.000 0.223 237 R C 2.257 178.594 176.300 0.063 0.000 1.092 237 R CA 1.119 57.157 56.100 -0.103 0.000 0.989 237 R CB -0.377 29.716 30.300 -0.344 0.000 0.876 237 R HN 0.522 nan 8.270 nan 0.000 0.457 238 A N 0.937 123.822 122.820 0.108 0.000 2.015 238 A HA -0.023 4.267 4.320 -0.050 0.000 0.219 238 A C 1.173 178.808 177.584 0.085 0.000 1.163 238 A CA 0.563 52.712 52.037 0.186 0.000 0.646 238 A CB -0.125 18.965 19.000 0.150 0.000 0.806 238 A HN 0.157 nan 8.150 nan 0.000 0.448 239 M N 1.433 121.060 119.600 0.045 0.000 2.350 239 M HA 0.154 4.604 4.480 -0.050 0.000 0.338 239 M C -0.972 175.338 176.300 0.018 0.000 1.559 239 M CA 0.212 55.524 55.300 0.020 0.000 1.217 239 M CB 0.058 32.663 32.600 0.008 0.000 1.808 239 M HN 0.136 nan 8.290 nan 0.000 0.458 240 D N 5.343 125.748 120.400 0.009 0.000 2.736 240 D HA 0.343 4.953 4.640 -0.050 0.000 0.243 240 D C -2.196 174.099 176.300 -0.008 0.000 1.304 240 D CA -1.747 52.256 54.000 0.005 0.000 0.934 240 D CB 2.240 43.046 40.800 0.011 0.000 1.382 240 D HN 0.116 nan 8.370 nan 0.000 0.571 241 P HA 0.003 nan 4.420 nan 0.000 0.221 241 P C 1.030 178.321 177.300 -0.015 0.000 1.150 241 P CA 0.777 63.871 63.100 -0.009 0.000 0.800 241 P CB 0.312 32.011 31.700 -0.003 0.000 0.787 242 A N -0.464 122.349 122.820 -0.012 0.000 1.908 242 A HA -0.096 4.194 4.320 -0.050 0.000 0.218 242 A C 1.353 178.922 177.584 -0.025 0.000 1.181 242 A CA 1.372 53.400 52.037 -0.014 0.000 0.627 242 A CB -1.039 17.956 19.000 -0.008 0.000 0.818 242 A HN 0.220 nan 8.150 nan 0.000 0.445 243 V N 0.924 120.817 119.914 -0.035 0.000 2.266 243 V HA 0.306 4.396 4.120 -0.050 0.000 0.271 243 V C -1.977 174.069 176.094 -0.080 0.000 1.032 243 V CA -1.851 60.414 62.300 -0.057 0.000 0.806 243 V CB 1.337 33.121 31.823 -0.064 0.000 1.052 243 V HN 0.191 nan 8.190 nan 0.000 0.449 244 P HA -0.134 nan 4.420 nan 0.000 0.213 244 P C 1.398 178.635 177.300 -0.105 0.000 1.176 244 P CA 1.527 64.586 63.100 -0.068 0.000 0.919 244 P CB 0.143 31.814 31.700 -0.049 0.000 0.791 245 N N -1.002 117.608 118.700 -0.149 0.000 2.192 245 N HA -0.186 4.524 4.740 -0.050 0.000 0.188 245 N C 1.736 177.035 175.510 -0.352 0.000 1.013 245 N CA 1.227 54.155 53.050 -0.204 0.000 0.863 245 N CB -0.746 37.629 38.487 -0.186 0.000 0.990 245 N HN 0.243 nan 8.380 nan 0.000 0.430 246 M N 0.058 119.367 119.600 -0.485 0.000 2.156 246 M HA -0.032 4.418 4.480 -0.050 0.000 0.264 246 M C 2.165 178.403 176.300 -0.103 0.000 1.067 246 M CA 1.147 56.224 55.300 -0.371 0.000 1.131 246 M CB 0.047 32.483 32.600 -0.273 0.000 1.368 246 M HN 0.055 nan 8.290 nan 0.000 0.416 247 M N 0.566 120.117 119.600 -0.082 0.000 2.229 247 M HA -0.183 4.268 4.480 -0.050 0.000 0.264 247 M C 1.637 177.931 176.300 -0.010 0.000 1.063 247 M CA 1.284 56.568 55.300 -0.027 0.000 1.114 247 M CB -0.121 32.465 32.600 -0.024 0.000 1.387 247 M HN 0.311 nan 8.290 nan 0.000 0.420 248 I N 0.178 120.736 120.570 -0.021 0.000 2.163 248 I HA -0.299 3.841 4.170 -0.050 0.000 0.243 248 I C 1.636 177.768 176.117 0.026 0.000 1.085 248 I CA 1.625 62.927 61.300 0.003 0.000 1.347 248 I CB -1.892 36.108 38.000 0.001 0.000 1.044 248 I HN 0.275 nan 8.210 nan 0.000 0.408 249 D N 1.148 121.573 120.400 0.041 0.000 2.149 249 D HA -0.022 4.588 4.640 -0.050 0.000 0.201 249 D C 2.332 178.670 176.300 0.063 0.000 0.972 249 D CA 1.519 55.563 54.000 0.073 0.000 0.835 249 D CB -0.075 40.807 40.800 0.137 0.000 0.966 249 D HN 0.319 nan 8.370 nan 0.000 0.476 250 A N 0.861 123.714 122.820 0.055 0.000 1.898 250 A HA 0.016 4.306 4.320 -0.050 0.000 0.216 250 A C 2.219 179.827 177.584 0.040 0.000 1.181 250 A CA 1.945 54.012 52.037 0.050 0.000 0.620 250 A CB -0.659 18.369 19.000 0.047 0.000 0.819 250 A HN 0.221 nan 8.150 nan 0.000 0.442 251 A N -0.972 121.867 122.820 0.033 0.000 2.119 251 A HA 0.014 4.304 4.320 -0.050 0.000 0.217 251 A C 1.977 179.585 177.584 0.039 0.000 1.153 251 A CA 1.719 53.775 52.037 0.033 0.000 0.692 251 A CB -0.284 18.734 19.000 0.030 0.000 0.799 251 A HN 0.487 nan 8.150 nan 0.000 0.458 252 K N -0.441 119.983 120.400 0.040 0.000 2.186 252 K HA 0.180 4.471 4.320 -0.050 0.000 0.202 252 K C 1.607 178.233 176.600 0.044 0.000 1.052 252 K CA 0.574 56.886 56.287 0.041 0.000 0.965 252 K CB -0.185 32.340 32.500 0.041 0.000 0.746 252 K HN 0.479 nan 8.250 nan 0.000 0.457 253 L N 0.262 121.513 121.223 0.047 0.000 2.072 253 L HA -0.100 4.211 4.340 -0.050 0.000 0.205 253 L C 2.035 178.932 176.870 0.044 0.000 1.079 253 L CA 0.868 55.737 54.840 0.049 0.000 0.752 253 L CB -0.360 41.732 42.059 0.054 0.000 0.906 253 L HN 0.123 nan 8.230 nan 0.000 0.436 254 L N -0.897 120.350 121.223 0.041 0.000 2.083 254 L HA -0.167 4.143 4.340 -0.050 0.000 0.209 254 L C 2.657 179.554 176.870 0.045 0.000 1.083 254 L CA 0.961 55.824 54.840 0.038 0.000 0.752 254 L CB -0.563 41.515 42.059 0.031 0.000 0.899 254 L HN 0.158 nan 8.230 nan 0.000 0.433 255 S N -0.181 115.548 115.700 0.048 0.000 2.419 255 S HA -0.120 4.320 4.470 -0.050 0.000 0.233 255 S C 2.150 176.779 174.600 0.049 0.000 1.016 255 S CA 1.103 59.335 58.200 0.054 0.000 0.974 255 S CB -0.188 63.044 63.200 0.053 0.000 0.786 255 S HN 0.504 nan 8.310 nan 0.000 0.492 256 A N 1.362 124.208 122.820 0.044 0.000 1.898 256 A HA 0.143 4.433 4.320 -0.050 0.000 0.214 256 A C 2.038 179.645 177.584 0.039 0.000 1.183 256 A CA 0.754 52.815 52.037 0.040 0.000 0.622 256 A CB -0.607 18.417 19.000 0.039 0.000 0.824 256 A HN 0.430 nan 8.150 nan 0.000 0.444 257 L N -0.693 120.553 121.223 0.039 0.000 2.079 257 L HA -0.260 4.050 4.340 -0.050 0.000 0.210 257 L C 2.665 179.557 176.870 0.036 0.000 1.081 257 L CA 1.117 55.978 54.840 0.035 0.000 0.752 257 L CB -0.695 41.384 42.059 0.033 0.000 0.896 257 L HN 0.482 nan 8.230 nan 0.000 0.433 258 C N 0.292 119.619 119.300 0.045 0.000 2.425 258 C HA -0.129 4.301 4.460 -0.050 0.000 0.277 258 C C 2.385 177.405 174.990 0.049 0.000 1.280 258 C CA 0.754 59.804 59.018 0.054 0.000 1.744 258 C CB -0.671 27.111 27.740 0.071 0.000 1.989 258 C HN 0.602 nan 8.230 nan 0.000 0.491 259 I N -1.634 118.963 120.570 0.045 0.000 3.749 259 I HA 0.225 4.365 4.170 -0.050 0.000 0.314 259 I C 0.105 176.241 176.117 0.031 0.000 1.267 259 I CA 0.001 61.325 61.300 0.040 0.000 1.169 259 I CB -0.455 37.569 38.000 0.040 0.000 1.009 259 I HN -0.019 nan 8.210 nan 0.000 0.444 260 L N 2.722 123.961 121.223 0.028 0.000 2.410 260 L HA 0.293 4.603 4.340 -0.050 0.000 0.273 260 L C -1.111 175.769 176.870 0.017 0.000 1.152 260 L CA -0.987 53.866 54.840 0.022 0.000 0.855 260 L CB 0.337 42.408 42.059 0.020 0.000 1.129 260 L HN -0.019 nan 8.230 nan 0.000 0.463 261 P HA -0.091 nan 4.420 nan 0.000 0.212 261 P C -0.551 176.753 177.300 0.007 0.000 1.180 261 P CA 1.091 64.197 63.100 0.011 0.000 0.906 261 P CB 0.216 31.923 31.700 0.011 0.000 0.782 262 Q N 0.128 119.933 119.800 0.008 0.000 2.256 262 Q HA 0.406 4.716 4.340 -0.050 0.000 0.257 262 Q C -2.368 173.635 176.000 0.005 0.000 0.936 262 Q CA -2.012 53.794 55.803 0.005 0.000 0.903 262 Q CB 0.773 29.515 28.738 0.006 0.000 1.263 262 Q HN 0.206 nan 8.270 nan 0.000 0.440 263 P HA 0.226 nan 4.420 nan 0.000 0.301 263 P C 0.227 177.524 177.300 -0.006 0.000 1.337 263 P CA -0.346 62.752 63.100 -0.002 0.000 0.889 263 P CB 1.606 33.304 31.700 -0.004 0.000 1.050 264 E N 1.405 121.599 120.200 -0.009 0.000 3.584 264 E HA -0.254 4.066 4.350 -0.050 0.000 0.469 264 E C -0.112 176.474 176.600 -0.023 0.000 1.660 264 E CA 1.606 57.995 56.400 -0.017 0.000 1.351 264 E CB -1.467 28.220 29.700 -0.021 0.000 1.284 264 E HN 0.606 nan 8.360 nan 0.000 0.397 265 D N 1.399 121.778 120.400 -0.035 0.000 2.619 265 D HA 0.057 4.667 4.640 -0.050 0.000 0.224 265 D C 1.180 177.462 176.300 -0.029 0.000 1.133 265 D CA -0.059 53.910 54.000 -0.052 0.000 1.017 265 D CB 0.262 41.011 40.800 -0.084 0.000 1.077 265 D HN 0.138 nan 8.370 nan 0.000 0.503 266 M N 1.756 121.351 119.600 -0.010 0.000 2.098 266 M HA -0.127 4.323 4.480 -0.050 0.000 0.262 266 M C 1.940 178.254 176.300 0.024 0.000 1.072 266 M CA 1.102 56.406 55.300 0.007 0.000 1.133 266 M CB -0.750 31.858 32.600 0.014 0.000 1.344 266 M HN 0.296 nan 8.290 nan 0.000 0.414 267 N N 0.391 119.116 118.700 0.040 0.000 2.258 267 N HA -0.226 4.485 4.740 -0.050 0.000 0.187 267 N C 1.249 176.820 175.510 0.102 0.000 1.012 267 N CA 1.486 54.585 53.050 0.082 0.000 0.870 267 N CB -0.734 37.825 38.487 0.120 0.000 0.977 267 N HN 0.550 nan 8.380 nan 0.000 0.434 268 E N 0.497 120.731 120.200 0.055 0.000 2.107 268 E HA -0.023 4.298 4.350 -0.050 0.000 0.191 268 E C 2.119 178.750 176.600 0.053 0.000 0.982 268 E CA 0.258 56.694 56.400 0.060 0.000 0.809 268 E CB -0.065 29.596 29.700 -0.064 0.000 0.756 268 E HN 0.395 nan 8.360 nan 0.000 0.459 269 R N 0.779 121.294 120.500 0.024 0.000 2.073 269 R HA -0.117 4.193 4.340 -0.050 0.000 0.234 269 R C 2.477 178.787 176.300 0.016 0.000 1.134 269 R CA 1.090 57.199 56.100 0.015 0.000 0.952 269 R CB -0.446 29.857 30.300 0.006 0.000 0.850 269 R HN 0.064 nan 8.270 nan 0.000 0.433 270 V N 1.586 121.515 119.914 0.025 0.000 2.282 270 V HA -0.275 3.815 4.120 -0.050 0.000 0.249 270 V C 2.343 178.435 176.094 -0.003 0.000 1.057 270 V CA 1.725 64.034 62.300 0.015 0.000 1.032 270 V CB -0.485 31.358 31.823 0.033 0.000 0.645 270 V HN 0.273 nan 8.190 nan 0.000 0.447 271 L N 0.214 121.455 121.223 0.031 0.000 2.046 271 L HA -0.182 4.128 4.340 -0.050 0.000 0.208 271 L C 2.453 179.312 176.870 -0.017 0.000 1.077 271 L CA 2.331 57.176 54.840 0.008 0.000 0.747 271 L CB -0.573 41.572 42.059 0.143 0.000 0.896 271 L HN 0.378 nan 8.230 nan 0.000 0.432 272 E N -0.258 119.951 120.200 0.016 0.000 2.085 272 E HA -0.215 4.105 4.350 -0.050 0.000 0.194 272 E C 2.100 178.686 176.600 -0.023 0.000 0.994 272 E CA 1.552 57.956 56.400 0.006 0.000 0.801 272 E CB -0.354 29.354 29.700 0.014 0.000 0.743 272 E HN 0.562 nan 8.360 nan 0.000 0.453 273 A N 0.355 123.157 122.820 -0.031 0.000 1.877 273 A HA -0.207 4.083 4.320 -0.050 0.000 0.216 273 A C 2.299 179.842 177.584 -0.069 0.000 1.186 273 A CA 2.038 54.048 52.037 -0.045 0.000 0.620 273 A CB -0.609 18.366 19.000 -0.041 0.000 0.822 273 A HN 0.364 nan 8.150 nan 0.000 0.443 274 M N -0.560 118.981 119.600 -0.098 0.000 2.213 274 M HA -0.125 4.325 4.480 -0.050 0.000 0.263 274 M C 2.101 178.317 176.300 -0.140 0.000 1.062 274 M CA 1.901 57.110 55.300 -0.150 0.000 1.105 274 M CB -0.781 31.662 32.600 -0.263 0.000 1.385 274 M HN 0.467 nan 8.290 nan 0.000 0.417 275 T N -0.347 114.142 114.554 -0.108 0.000 2.812 275 T HA -0.144 4.177 4.350 -0.050 0.000 0.264 275 T C 1.660 176.333 174.700 -0.045 0.000 1.042 275 T CA 1.305 63.364 62.100 -0.068 0.000 1.140 275 T CB -0.228 68.623 68.868 -0.028 0.000 0.870 275 T HN 0.472 nan 8.240 nan 0.000 0.445 276 E N 1.138 121.313 120.200 -0.042 0.000 2.077 276 E HA -0.166 4.154 4.350 -0.050 0.000 0.193 276 E C 2.486 179.062 176.600 -0.041 0.000 0.989 276 E CA 0.736 57.115 56.400 -0.034 0.000 0.800 276 E CB -0.019 29.660 29.700 -0.034 0.000 0.746 276 E HN 0.273 nan 8.360 nan 0.000 0.452 277 R N 0.140 120.607 120.500 -0.054 0.000 2.073 277 R HA -0.143 4.167 4.340 -0.050 0.000 0.234 277 R C 2.174 178.449 176.300 -0.042 0.000 1.134 277 R CA 1.342 57.409 56.100 -0.055 0.000 0.952 277 R CB -0.323 29.937 30.300 -0.067 0.000 0.850 277 R HN 0.196 nan 8.270 nan 0.000 0.433 278 A N 0.980 123.773 122.820 -0.046 0.000 1.972 278 A HA -0.162 4.128 4.320 -0.050 0.000 0.219 278 A C 1.942 179.516 177.584 -0.017 0.000 1.169 278 A CA 1.374 53.392 52.037 -0.032 0.000 0.635 278 A CB -0.372 18.605 19.000 -0.038 0.000 0.810 278 A HN 0.487 nan 8.150 nan 0.000 0.446 279 E N -0.343 119.846 120.200 -0.018 0.000 2.031 279 E HA -0.233 4.087 4.350 -0.050 0.000 0.193 279 E C 2.188 178.783 176.600 -0.008 0.000 0.994 279 E CA 1.807 58.202 56.400 -0.010 0.000 0.800 279 E CB -0.304 29.390 29.700 -0.009 0.000 0.752 279 E HN 0.905 nan 8.360 nan 0.000 0.447 280 M N -0.365 119.227 119.600 -0.013 0.000 2.394 280 M HA -0.033 4.417 4.480 -0.050 0.000 0.264 280 M C 0.585 176.881 176.300 -0.006 0.000 1.073 280 M CA 1.614 56.907 55.300 -0.010 0.000 1.111 280 M CB 0.021 32.612 32.600 -0.015 0.000 1.401 280 M HN -0.195 nan 8.290 nan 0.000 0.448 281 D N 1.009 121.404 120.400 -0.007 0.000 2.346 281 D HA 0.030 4.640 4.640 -0.050 0.000 0.206 281 D C 0.045 176.345 176.300 0.001 0.000 1.001 281 D CA 0.540 54.539 54.000 -0.002 0.000 0.871 281 D CB 0.164 40.961 40.800 -0.004 0.000 0.943 281 D HN 0.488 nan 8.370 nan 0.000 0.518 282 E N -0.848 119.352 120.200 0.001 0.000 2.868 282 E HA -0.155 4.165 4.350 -0.050 0.000 0.278 282 E C -0.813 175.791 176.600 0.007 0.000 1.009 282 E CA -0.140 56.262 56.400 0.004 0.000 0.856 282 E CB -1.168 28.535 29.700 0.006 0.000 1.428 282 E HN 0.117 nan 8.360 nan 0.000 0.423 283 V N 0.192 120.109 119.914 0.006 0.000 3.096 283 V HA 0.295 4.385 4.120 -0.050 0.000 0.319 283 V C 0.769 176.871 176.094 0.013 0.000 1.103 283 V CA -0.863 61.443 62.300 0.010 0.000 1.016 283 V CB 1.826 33.654 31.823 0.008 0.000 1.090 283 V HN 0.017 nan 8.190 nan 0.000 0.449 284 E N 1.515 121.730 120.200 0.026 0.000 2.392 284 E HA 0.072 4.392 4.350 -0.050 0.000 0.264 284 E C 1.125 177.743 176.600 0.029 0.000 1.024 284 E CA -0.100 56.325 56.400 0.042 0.000 0.903 284 E CB 0.849 30.589 29.700 0.066 0.000 0.963 284 E HN 0.655 nan 8.360 nan 0.000 0.432 285 R N 1.605 122.112 120.500 0.013 0.000 2.148 285 R HA -0.064 4.246 4.340 -0.050 0.000 0.227 285 R C 1.321 177.495 176.300 -0.210 0.000 1.103 285 R CA 1.236 57.268 56.100 -0.113 0.000 0.983 285 R CB -0.194 29.995 30.300 -0.186 0.000 0.874 285 R HN 0.298 nan 8.270 nan 0.000 0.451 286 F N 1.101 121.047 119.950 -0.007 0.000 2.749 286 F HA 0.156 4.653 4.527 -0.050 0.000 0.300 286 F C 2.429 178.226 175.800 -0.006 0.000 1.103 286 F CA 0.047 58.042 58.000 -0.007 0.000 1.342 286 F CB 0.084 39.075 39.000 -0.014 0.000 1.098 286 F HN 0.011 nan 8.300 nan 0.000 0.586 287 Q N 1.627 121.510 119.800 0.139 0.000 2.096 287 Q HA -0.200 4.110 4.340 -0.050 0.000 0.208 287 Q C -0.899 175.136 176.000 0.058 0.000 0.993 287 Q CA 2.405 58.258 55.803 0.083 0.000 0.862 287 Q CB -1.377 27.392 28.738 0.051 0.000 0.915 287 Q HN 0.157 nan 8.270 nan 0.000 0.416 288 P HA -0.140 nan 4.420 nan 0.000 0.216 288 P C 1.047 178.371 177.300 0.040 0.000 1.153 288 P CA 1.114 64.231 63.100 0.028 0.000 0.848 288 P CB -0.112 31.594 31.700 0.010 0.000 0.787 289 L N -1.266 119.999 121.223 0.069 0.000 2.079 289 L HA -0.178 4.132 4.340 -0.050 0.000 0.210 289 L C 2.368 179.277 176.870 0.064 0.000 1.081 289 L CA 1.203 56.095 54.840 0.087 0.000 0.752 289 L CB -0.802 41.361 42.059 0.173 0.000 0.896 289 L HN 0.031 nan 8.230 nan 0.000 0.433 290 L N -0.499 120.767 121.223 0.072 0.000 2.056 290 L HA -0.218 4.092 4.340 -0.050 0.000 0.207 290 L C 2.191 179.069 176.870 0.014 0.000 1.078 290 L CA 1.756 56.615 54.840 0.033 0.000 0.749 290 L CB -1.073 41.009 42.059 0.039 0.000 0.901 290 L HN 0.307 nan 8.230 nan 0.000 0.433 291 D N -0.341 120.071 120.400 0.020 0.000 2.178 291 D HA -0.117 4.493 4.640 -0.050 0.000 0.201 291 D C 2.073 178.373 176.300 0.001 0.000 0.980 291 D CA 1.302 55.308 54.000 0.009 0.000 0.842 291 D CB -0.108 40.699 40.800 0.011 0.000 0.948 291 D HN 0.343 nan 8.370 nan 0.000 0.472 292 G N 0.207 109.010 108.800 0.004 0.000 2.421 292 G HA2 -0.135 3.795 3.960 -0.050 0.000 0.217 292 G HA3 -0.135 3.795 3.960 -0.050 0.000 0.217 292 G C 1.718 176.611 174.900 -0.012 0.000 1.143 292 G CA 0.072 45.171 45.100 -0.003 0.000 0.784 292 G HN 0.250 nan 8.290 nan 0.000 0.541 293 L N -0.127 121.087 121.223 -0.015 0.000 2.156 293 L HA 0.121 4.431 4.340 -0.050 0.000 0.208 293 L C 1.268 178.117 176.870 -0.035 0.000 1.095 293 L CA 0.335 55.156 54.840 -0.032 0.000 0.770 293 L CB -0.122 41.909 42.059 -0.047 0.000 0.914 293 L HN 0.030 nan 8.230 nan 0.000 0.439 294 K N 0.403 120.788 120.400 -0.026 0.000 2.489 294 K HA -0.067 4.223 4.320 -0.050 0.000 0.278 294 K C 1.499 178.085 176.600 -0.024 0.000 1.000 294 K CA 0.408 56.680 56.287 -0.025 0.000 1.012 294 K CB 0.800 33.290 32.500 -0.017 0.000 0.903 294 K HN 0.087 nan 8.250 nan 0.000 0.485 295 S N 1.976 117.660 115.700 -0.027 0.000 2.493 295 S HA -0.133 4.307 4.470 -0.050 0.000 0.243 295 S C 1.818 176.406 174.600 -0.021 0.000 0.991 295 S CA 1.163 59.347 58.200 -0.026 0.000 0.957 295 S CB -0.302 62.881 63.200 -0.027 0.000 0.756 295 S HN 0.801 nan 8.310 nan 0.000 0.521 296 G N 1.502 110.291 108.800 -0.018 0.000 2.471 296 G HA2 0.005 3.935 3.960 -0.050 0.000 0.219 296 G HA3 0.005 3.935 3.960 -0.050 0.000 0.219 296 G C 1.164 176.055 174.900 -0.016 0.000 1.125 296 G CA 1.168 46.259 45.100 -0.015 0.000 0.775 296 G HN 0.722 nan 8.290 nan 0.000 0.548 297 T N -0.633 113.910 114.554 -0.017 0.000 5.471 297 T HA 0.405 4.725 4.350 -0.050 0.000 0.311 297 T C 0.982 175.671 174.700 -0.018 0.000 0.900 297 T CA 0.543 62.633 62.100 -0.017 0.000 1.367 297 T CB 0.011 68.868 68.868 -0.018 0.000 1.584 297 T HN 0.521 nan 8.240 nan 0.000 0.338 298 S N -1.371 114.318 115.700 -0.018 0.000 2.671 298 S HA 0.537 4.977 4.470 -0.050 0.000 0.299 298 S C 0.804 175.394 174.600 -0.017 0.000 1.116 298 S CA -0.862 57.328 58.200 -0.017 0.000 0.912 298 S CB 1.359 64.549 63.200 -0.016 0.000 1.130 298 S HN 0.586 nan 8.310 nan 0.000 0.501 299 I N 1.108 121.669 120.570 -0.015 0.000 2.439 299 I HA 0.075 4.215 4.170 -0.050 0.000 0.251 299 I C 2.429 178.538 176.117 -0.012 0.000 1.139 299 I CA 1.470 62.761 61.300 -0.015 0.000 1.438 299 I CB -0.495 37.497 38.000 -0.013 0.000 1.085 299 I HN 0.882 nan 8.210 nan 0.000 0.427 300 A N 0.127 122.942 122.820 -0.009 0.000 1.969 300 A HA -0.163 4.127 4.320 -0.050 0.000 0.218 300 A C 2.113 179.693 177.584 -0.006 0.000 1.169 300 A CA 1.346 53.380 52.037 -0.005 0.000 0.635 300 A CB -0.676 18.323 19.000 -0.002 0.000 0.810 300 A HN 0.462 nan 8.150 nan 0.000 0.445 301 L N -0.445 120.772 121.223 -0.011 0.000 2.131 301 L HA 0.044 4.354 4.340 -0.050 0.000 0.206 301 L C 2.077 178.940 176.870 -0.012 0.000 1.087 301 L CA 1.835 56.668 54.840 -0.011 0.000 0.767 301 L CB -0.525 41.524 42.059 -0.016 0.000 0.917 301 L HN 0.287 nan 8.230 nan 0.000 0.441 302 K N -1.124 119.266 120.400 -0.017 0.000 2.063 302 K HA -0.143 4.147 4.320 -0.050 0.000 0.208 302 K C 1.916 178.501 176.600 -0.025 0.000 1.048 302 K CA 1.743 58.015 56.287 -0.025 0.000 0.928 302 K CB -0.266 32.216 32.500 -0.031 0.000 0.713 302 K HN 0.236 nan 8.250 nan 0.000 0.442 303 V N 0.497 120.401 119.914 -0.017 0.000 2.270 303 V HA -0.167 3.923 4.120 -0.050 0.000 0.245 303 V C 2.367 178.462 176.094 0.001 0.000 1.043 303 V CA 2.183 64.477 62.300 -0.010 0.000 1.014 303 V CB -1.020 30.801 31.823 -0.004 0.000 0.645 303 V HN 0.507 nan 8.190 nan 0.000 0.447 304 G N -1.195 107.608 108.800 0.005 0.000 2.475 304 G HA2 -0.298 3.632 3.960 -0.050 0.000 0.220 304 G HA3 -0.298 3.632 3.960 -0.050 0.000 0.220 304 G C 1.669 176.581 174.900 0.021 0.000 1.125 304 G CA 1.506 46.615 45.100 0.015 0.000 0.755 304 G HN 0.544 nan 8.290 nan 0.000 0.565 305 C N -0.719 118.589 119.300 0.013 0.000 2.486 305 C HA 0.170 4.600 4.460 -0.050 0.000 0.279 305 C C 2.626 177.631 174.990 0.025 0.000 1.302 305 C CA 0.477 59.508 59.018 0.022 0.000 1.720 305 C CB -0.779 26.968 27.740 0.012 0.000 2.030 305 C HN 0.425 nan 8.230 nan 0.000 0.490 306 L N 1.038 122.259 121.223 -0.002 0.000 2.141 306 L HA -0.120 4.190 4.340 -0.050 0.000 0.209 306 L C 2.554 179.447 176.870 0.039 0.000 1.094 306 L CA 1.669 56.500 54.840 -0.016 0.000 0.763 306 L CB -0.964 41.055 42.059 -0.066 0.000 0.908 306 L HN 0.418 nan 8.230 nan 0.000 0.437 307 Q N -1.031 118.793 119.800 0.041 0.000 2.030 307 Q HA -0.269 4.041 4.340 -0.050 0.000 0.204 307 Q C 2.217 178.263 176.000 0.077 0.000 0.986 307 Q CA 2.306 58.143 55.803 0.057 0.000 0.843 307 Q CB -0.313 28.451 28.738 0.043 0.000 0.904 307 Q HN 0.469 nan 8.270 nan 0.000 0.420 308 L N 0.638 121.907 121.223 0.076 0.000 2.093 308 L HA -0.166 4.144 4.340 -0.050 0.000 0.208 308 L C 2.046 178.997 176.870 0.135 0.000 1.085 308 L CA 1.311 56.207 54.840 0.095 0.000 0.755 308 L CB -0.525 41.584 42.059 0.083 0.000 0.904 308 L HN 0.326 nan 8.230 nan 0.000 0.435 309 I N 0.068 120.722 120.570 0.140 0.000 2.091 309 I HA -0.335 3.805 4.170 -0.050 0.000 0.239 309 I C 2.242 178.474 176.117 0.192 0.000 1.061 309 I CA 1.446 62.851 61.300 0.175 0.000 1.317 309 I CB -1.534 36.542 38.000 0.126 0.000 1.031 309 I HN 0.381 nan 8.210 nan 0.000 0.401 310 N N 1.235 120.048 118.700 0.188 0.000 2.069 310 N HA -0.137 4.573 4.740 -0.050 0.000 0.191 310 N C 1.897 177.485 175.510 0.130 0.000 1.031 310 N CA 1.815 54.969 53.050 0.174 0.000 0.852 310 N CB -0.430 38.151 38.487 0.157 0.000 1.018 310 N HN 0.396 nan 8.380 nan 0.000 0.423 311 A N 0.636 123.526 122.820 0.118 0.000 2.024 311 A HA -0.064 4.226 4.320 -0.050 0.000 0.220 311 A C 2.367 180.025 177.584 0.123 0.000 1.164 311 A CA 0.936 53.035 52.037 0.104 0.000 0.643 311 A CB -0.615 18.438 19.000 0.088 0.000 0.806 311 A HN 0.241 nan 8.150 nan 0.000 0.451 312 L N -1.460 119.856 121.223 0.154 0.000 2.179 312 L HA -0.069 4.241 4.340 -0.050 0.000 0.208 312 L C 2.175 179.173 176.870 0.214 0.000 1.096 312 L CA 0.727 55.684 54.840 0.195 0.000 0.779 312 L CB -0.151 42.056 42.059 0.248 0.000 0.922 312 L HN 0.318 nan 8.230 nan 0.000 0.443 313 I N -1.463 119.206 120.570 0.165 0.000 2.556 313 I HA -0.134 4.006 4.170 -0.050 0.000 0.251 313 I C 2.370 178.562 176.117 0.124 0.000 1.105 313 I CA 1.225 62.606 61.300 0.135 0.000 1.436 313 I CB -0.491 37.543 38.000 0.056 0.000 1.139 313 I HN 0.032 nan 8.210 nan 0.000 0.438 314 T N 1.248 115.858 114.554 0.093 0.000 2.788 314 T HA -0.064 4.256 4.350 -0.050 0.000 0.268 314 T C -0.399 174.346 174.700 0.075 0.000 1.044 314 T CA 1.400 63.542 62.100 0.069 0.000 1.139 314 T CB -1.159 67.742 68.868 0.055 0.000 0.867 314 T HN 0.233 nan 8.240 nan 0.000 0.454 315 P HA 0.207 nan 4.420 nan 0.000 0.222 315 P C 0.227 177.567 177.300 0.067 0.000 1.153 315 P CA 0.395 63.536 63.100 0.068 0.000 0.798 315 P CB -0.111 31.628 31.700 0.065 0.000 0.796 316 A N 0.689 123.576 122.820 0.112 0.000 2.524 316 A HA -0.028 4.262 4.320 -0.050 0.000 0.250 316 A C 1.265 178.903 177.584 0.090 0.000 1.078 316 A CA 0.319 52.420 52.037 0.107 0.000 0.761 316 A CB -0.060 19.136 19.000 0.327 0.000 1.012 316 A HN 0.159 nan 8.150 nan 0.000 0.500 317 E N 1.731 121.950 120.200 0.031 0.000 2.102 317 E HA -0.038 4.282 4.350 -0.050 0.000 0.190 317 E C -0.052 176.579 176.600 0.051 0.000 0.971 317 E CA 0.379 56.799 56.400 0.034 0.000 0.821 317 E CB 0.096 29.800 29.700 0.007 0.000 0.777 317 E HN 0.845 nan 8.360 nan 0.000 0.460 318 E N 1.509 121.737 120.200 0.047 0.000 2.316 318 E HA -0.004 4.316 4.350 -0.050 0.000 0.275 318 E C 0.629 177.310 176.600 0.134 0.000 1.029 318 E CA -0.379 56.062 56.400 0.069 0.000 0.871 318 E CB 1.360 31.086 29.700 0.043 0.000 1.022 318 E HN 0.011 nan 8.360 nan 0.000 0.418 319 L N 4.123 125.404 121.223 0.097 0.000 1.994 319 L HA -0.199 4.111 4.340 -0.050 0.000 0.208 319 L C 1.242 178.183 176.870 0.120 0.000 1.071 319 L CA 2.040 56.937 54.840 0.096 0.000 0.745 319 L CB -0.334 41.757 42.059 0.054 0.000 0.892 319 L HN 0.517 nan 8.230 nan 0.000 0.431 320 D N -1.172 119.293 120.400 0.108 0.000 2.315 320 D HA -0.248 4.362 4.640 -0.050 0.000 0.211 320 D C 1.789 178.200 176.300 0.185 0.000 0.977 320 D CA 1.266 55.331 54.000 0.108 0.000 0.894 320 D CB -0.218 40.621 40.800 0.065 0.000 0.910 320 D HN 0.470 nan 8.370 nan 0.000 0.490 321 F N 0.807 120.801 119.950 0.075 0.000 2.243 321 F HA 0.104 4.601 4.527 -0.050 0.000 0.287 321 F C 2.197 178.074 175.800 0.128 0.000 1.067 321 F CA 0.632 58.706 58.000 0.123 0.000 1.304 321 F CB 0.095 39.148 39.000 0.089 0.000 1.087 321 F HN -0.282 nan 8.300 nan 0.000 0.513 322 R N 0.139 120.745 120.500 0.176 0.000 2.096 322 R HA -0.163 4.147 4.340 -0.050 0.000 0.240 322 R C 2.077 178.349 176.300 -0.048 0.000 1.139 322 R CA 1.897 58.021 56.100 0.041 0.000 0.952 322 R CB -1.036 29.320 30.300 0.092 0.000 0.854 322 R HN 0.263 nan 8.270 nan 0.000 0.436 323 V N 0.076 119.996 119.914 0.010 0.000 2.307 323 V HA -0.252 3.838 4.120 -0.050 0.000 0.245 323 V C 2.228 178.319 176.094 -0.004 0.000 1.045 323 V CA 2.177 64.483 62.300 0.009 0.000 1.024 323 V CB -0.756 31.096 31.823 0.048 0.000 0.651 323 V HN 0.388 nan 8.190 nan 0.000 0.449 324 H N -0.064 118.952 119.070 -0.090 0.000 2.390 324 H HA -0.177 4.349 4.556 -0.050 0.000 0.298 324 H C 1.983 177.211 175.328 -0.166 0.000 1.106 324 H CA 2.258 58.243 56.048 -0.104 0.000 1.297 324 H CB -0.161 29.544 29.762 -0.094 0.000 1.375 324 H HN 0.411 nan 8.280 nan 0.000 0.509 325 I N -0.639 119.692 120.570 -0.398 0.000 2.339 325 I HA -0.123 4.018 4.170 -0.050 0.000 0.245 325 I C 2.788 178.686 176.117 -0.366 0.000 1.096 325 I CA 0.666 61.691 61.300 -0.458 0.000 1.408 325 I CB -0.228 37.502 38.000 -0.450 0.000 1.092 325 I HN 0.184 nan 8.210 nan 0.000 0.423 326 R N 0.372 120.736 120.500 -0.227 0.000 2.127 326 R HA -0.160 4.150 4.340 -0.050 0.000 0.238 326 R C 2.287 178.521 176.300 -0.110 0.000 1.134 326 R CA 1.687 57.708 56.100 -0.132 0.000 0.975 326 R CB -0.045 30.209 30.300 -0.076 0.000 0.865 326 R HN 0.237 nan 8.270 nan 0.000 0.447 327 S N 0.223 115.856 115.700 -0.113 0.000 2.402 327 S HA -0.131 4.309 4.470 -0.050 0.000 0.229 327 S C 1.584 176.116 174.600 -0.114 0.000 1.021 327 S CA 0.996 59.153 58.200 -0.073 0.000 0.974 327 S CB -0.052 63.139 63.200 -0.015 0.000 0.800 327 S HN 0.431 nan 8.310 nan 0.000 0.484 328 E N 0.479 120.546 120.200 -0.223 0.000 2.150 328 E HA -0.084 4.236 4.350 -0.050 0.000 0.193 328 E C 1.495 177.947 176.600 -0.246 0.000 0.985 328 E CA 0.568 56.833 56.400 -0.225 0.000 0.814 328 E CB 0.065 29.597 29.700 -0.281 0.000 0.752 328 E HN 0.243 nan 8.360 nan 0.000 0.466 329 L N 0.453 121.477 121.223 -0.331 0.000 2.109 329 L HA -0.119 4.191 4.340 -0.050 0.000 0.207 329 L C 2.275 179.081 176.870 -0.107 0.000 1.086 329 L CA 1.262 55.938 54.840 -0.274 0.000 0.760 329 L CB -0.925 40.972 42.059 -0.270 0.000 0.910 329 L HN 0.309 nan 8.230 nan 0.000 0.437 330 M N -1.026 118.539 119.600 -0.060 0.000 2.156 330 M HA -0.104 4.346 4.480 -0.050 0.000 0.264 330 M C 2.294 178.587 176.300 -0.012 0.000 1.067 330 M CA 1.214 56.511 55.300 -0.005 0.000 1.131 330 M CB -1.076 31.530 32.600 0.011 0.000 1.368 330 M HN 0.186 nan 8.290 nan 0.000 0.416 331 R N -0.170 120.317 120.500 -0.021 0.000 2.105 331 R HA -0.096 4.214 4.340 -0.050 0.000 0.239 331 R C 1.918 178.219 176.300 0.001 0.000 1.135 331 R CA 0.906 57.006 56.100 -0.000 0.000 0.967 331 R CB -0.269 30.039 30.300 0.014 0.000 0.861 331 R HN 0.246 nan 8.270 nan 0.000 0.442 332 L N -0.208 121.008 121.223 -0.012 0.000 2.552 332 L HA 0.056 4.367 4.340 -0.050 0.000 0.227 332 L C 0.677 177.547 176.870 0.000 0.000 1.146 332 L CA 1.387 56.227 54.840 0.001 0.000 0.858 332 L CB -0.274 41.788 42.059 0.005 0.000 0.969 332 L HN 0.515 nan 8.230 nan 0.000 0.451 333 G N -0.495 108.304 108.800 -0.002 0.000 2.226 333 G HA2 -0.212 3.718 3.960 -0.050 0.000 0.176 333 G HA3 -0.212 3.718 3.960 -0.050 0.000 0.176 333 G C 0.916 175.818 174.900 0.003 0.000 1.042 333 G CA 0.275 45.380 45.100 0.009 0.000 0.732 333 G HN 0.291 nan 8.290 nan 0.000 0.494 334 L N -0.374 120.847 121.223 -0.002 0.000 2.072 334 L HA -0.030 4.281 4.340 -0.050 0.000 0.205 334 L C 2.511 179.371 176.870 -0.017 0.000 1.079 334 L CA 1.852 56.672 54.840 -0.034 0.000 0.752 334 L CB -0.317 41.709 42.059 -0.055 0.000 0.906 334 L HN 0.611 nan 8.230 nan 0.000 0.436 335 H N 0.042 119.088 119.070 -0.040 0.000 2.387 335 H HA -0.227 4.299 4.556 -0.049 0.000 0.299 335 H C 2.060 177.367 175.328 -0.035 0.000 1.099 335 H CA 2.094 58.127 56.048 -0.026 0.000 1.315 335 H CB 0.340 30.102 29.762 -0.000 0.000 1.380 335 H HN 0.435 nan 8.280 nan 0.000 0.513 336 Q N -0.025 119.801 119.800 0.044 0.000 2.020 336 Q HA -0.088 4.223 4.340 -0.050 0.000 0.202 336 Q C 2.784 178.738 176.000 -0.076 0.000 0.982 336 Q CA 1.580 57.379 55.803 -0.007 0.000 0.838 336 Q CB -0.361 28.388 28.738 0.018 0.000 0.899 336 Q HN 0.227 nan 8.270 nan 0.000 0.423 337 V N 0.580 120.450 119.914 -0.074 0.000 2.343 337 V HA -0.227 3.863 4.120 -0.050 0.000 0.247 337 V C 2.116 178.131 176.094 -0.132 0.000 1.051 337 V CA 1.459 63.705 62.300 -0.089 0.000 1.036 337 V CB -0.563 31.213 31.823 -0.078 0.000 0.654 337 V HN 0.343 nan 8.190 nan 0.000 0.451 338 L N -0.549 120.564 121.223 -0.182 0.000 2.131 338 L HA -0.238 4.072 4.340 -0.050 0.000 0.210 338 L C 2.522 179.273 176.870 -0.199 0.000 1.092 338 L CA 1.546 56.253 54.840 -0.222 0.000 0.759 338 L CB -0.446 41.445 42.059 -0.280 0.000 0.903 338 L HN 0.399 nan 8.230 nan 0.000 0.435 339 Q N -0.676 118.993 119.800 -0.219 0.000 2.472 339 Q HA -0.122 4.188 4.340 -0.050 0.000 0.208 339 Q C 1.626 177.559 176.000 -0.111 0.000 0.958 339 Q CA 0.527 56.225 55.803 -0.176 0.000 0.932 339 Q CB 0.269 28.884 28.738 -0.205 0.000 1.007 339 Q HN 0.542 nan 8.270 nan 0.000 0.508 340 E N -0.041 120.098 120.200 -0.101 0.000 2.216 340 E HA -0.007 4.313 4.350 -0.050 0.000 0.192 340 E C 1.447 178.005 176.600 -0.070 0.000 0.973 340 E CA 0.321 56.677 56.400 -0.073 0.000 0.851 340 E CB 0.331 29.993 29.700 -0.063 0.000 0.804 340 E HN 0.285 nan 8.360 nan 0.000 0.477 341 L N 0.606 121.777 121.223 -0.085 0.000 2.492 341 L HA 0.040 4.350 4.340 -0.050 0.000 0.223 341 L C 2.032 178.860 176.870 -0.069 0.000 1.132 341 L CA 0.375 55.169 54.840 -0.078 0.000 0.850 341 L CB -0.082 41.919 42.059 -0.096 0.000 0.966 341 L HN 0.002 nan 8.230 nan 0.000 0.454 342 R N -0.190 120.267 120.500 -0.072 0.000 2.275 342 R HA -0.028 4.282 4.340 -0.050 0.000 0.199 342 R C 1.588 177.862 176.300 -0.044 0.000 0.989 342 R CA 0.350 56.416 56.100 -0.057 0.000 1.016 342 R CB 0.136 30.399 30.300 -0.061 0.000 0.918 342 R HN 0.388 nan 8.270 nan 0.000 0.473 343 E N 0.826 121.000 120.200 -0.044 0.000 2.112 343 E HA -0.010 4.311 4.350 -0.050 0.000 0.190 343 E C 0.842 177.424 176.600 -0.030 0.000 0.979 343 E CA 0.384 56.763 56.400 -0.035 0.000 0.814 343 E CB 0.173 29.852 29.700 -0.035 0.000 0.762 343 E HN 0.150 nan 8.360 nan 0.000 0.460 344 I N 2.372 122.922 120.570 -0.032 0.000 2.668 344 I HA -0.056 4.084 4.170 -0.050 0.000 0.285 344 I C 0.972 177.075 176.117 -0.023 0.000 1.168 344 I CA 0.450 61.734 61.300 -0.027 0.000 1.424 344 I CB 0.161 38.143 38.000 -0.030 0.000 1.377 344 I HN -0.014 nan 8.210 nan 0.000 0.560 345 E N 5.080 125.269 120.200 -0.019 0.000 2.311 345 E HA 0.033 4.353 4.350 -0.050 0.000 0.198 345 E C 0.336 176.928 176.600 -0.013 0.000 1.115 345 E CA -0.083 56.307 56.400 -0.016 0.000 1.140 345 E CB -0.140 29.552 29.700 -0.014 0.000 1.204 345 E HN 0.438 nan 8.360 nan 0.000 0.446 346 N N 0.855 119.546 118.700 -0.015 0.000 2.514 346 N HA -0.017 4.693 4.740 -0.050 0.000 0.277 346 N C 0.590 176.094 175.510 -0.010 0.000 1.126 346 N CA 0.007 53.050 53.050 -0.012 0.000 0.978 346 N CB 0.973 39.452 38.487 -0.014 0.000 1.106 346 N HN 0.115 nan 8.380 nan 0.000 0.461 347 E N 2.203 122.399 120.200 -0.007 0.000 2.046 347 E HA -0.115 4.205 4.350 -0.050 0.000 0.190 347 E C 0.664 177.263 176.600 -0.002 0.000 0.982 347 E CA 1.192 57.589 56.400 -0.004 0.000 0.800 347 E CB -0.066 29.632 29.700 -0.002 0.000 0.756 347 E HN 0.643 nan 8.360 nan 0.000 0.449 348 D N 0.394 120.793 120.400 -0.001 0.000 2.309 348 D HA -0.144 4.466 4.640 -0.050 0.000 0.212 348 D C 1.872 178.172 176.300 0.000 0.000 0.968 348 D CA 0.716 54.718 54.000 0.002 0.000 0.882 348 D CB -0.089 40.713 40.800 0.003 0.000 0.918 348 D HN 0.123 nan 8.370 nan 0.000 0.503 349 M N 0.747 120.343 119.600 -0.006 0.000 2.216 349 M HA -0.008 4.442 4.480 -0.050 0.000 0.264 349 M C 1.705 177.998 176.300 -0.012 0.000 1.080 349 M CA 1.384 56.676 55.300 -0.014 0.000 1.153 349 M CB 0.098 32.685 32.600 -0.022 0.000 1.356 349 M HN -0.308 nan 8.290 nan 0.000 0.432 350 K N -0.461 119.934 120.400 -0.009 0.000 2.103 350 K HA -0.111 4.179 4.320 -0.050 0.000 0.207 350 K C 1.884 178.488 176.600 0.008 0.000 1.048 350 K CA 1.582 57.866 56.287 -0.004 0.000 0.930 350 K CB -0.577 31.920 32.500 -0.005 0.000 0.716 350 K HN 0.261 nan 8.250 nan 0.000 0.444 351 V N 1.932 121.852 119.914 0.010 0.000 2.282 351 V HA -0.287 3.803 4.120 -0.050 0.000 0.249 351 V C 2.434 178.548 176.094 0.033 0.000 1.057 351 V CA 1.773 64.084 62.300 0.019 0.000 1.032 351 V CB -0.376 31.456 31.823 0.016 0.000 0.645 351 V HN 0.380 nan 8.190 nan 0.000 0.447 352 Q N -0.842 118.976 119.800 0.031 0.000 2.187 352 Q HA -0.016 4.294 4.340 -0.050 0.000 0.199 352 Q C 2.272 178.317 176.000 0.076 0.000 0.957 352 Q CA 1.204 57.037 55.803 0.050 0.000 0.857 352 Q CB -0.225 28.529 28.738 0.027 0.000 0.929 352 Q HN 0.564 nan 8.270 nan 0.000 0.453 353 L N -0.145 121.100 121.223 0.037 0.000 2.027 353 L HA -0.183 4.128 4.340 -0.050 0.000 0.206 353 L C 2.793 179.733 176.870 0.117 0.000 1.074 353 L CA 1.040 55.910 54.840 0.049 0.000 0.745 353 L CB -0.684 41.371 42.059 -0.006 0.000 0.898 353 L HN 0.299 nan 8.230 nan 0.000 0.433 354 C N -0.596 118.746 119.300 0.070 0.000 2.425 354 C HA -0.106 4.324 4.460 -0.050 0.000 0.277 354 C C 2.780 177.811 174.990 0.069 0.000 1.280 354 C CA 0.672 59.725 59.018 0.058 0.000 1.744 354 C CB -0.427 27.331 27.740 0.030 0.000 1.989 354 C HN 0.354 nan 8.230 nan 0.000 0.491 355 V N 0.159 120.123 119.914 0.083 0.000 2.379 355 V HA -0.112 3.978 4.120 -0.050 0.000 0.245 355 V C 2.089 178.243 176.094 0.099 0.000 1.044 355 V CA 2.320 64.666 62.300 0.077 0.000 1.036 355 V CB -0.955 30.913 31.823 0.075 0.000 0.664 355 V HN 0.653 nan 8.190 nan 0.000 0.453 356 F N 1.401 121.354 119.950 0.005 0.000 2.102 356 F HA -0.220 4.277 4.527 -0.050 0.000 0.298 356 F C 2.264 178.068 175.800 0.005 0.000 1.105 356 F CA 2.138 60.142 58.000 0.005 0.000 1.239 356 F CB -0.272 38.726 39.000 -0.002 0.000 0.991 356 F HN 0.217 nan 8.300 nan 0.000 0.474 357 D N 0.338 120.856 120.400 0.195 0.000 2.117 357 D HA -0.176 4.434 4.640 -0.050 0.000 0.197 357 D C 2.158 178.441 176.300 -0.028 0.000 0.987 357 D CA 1.456 55.503 54.000 0.078 0.000 0.829 357 D CB -0.414 40.448 40.800 0.102 0.000 0.961 357 D HN 0.506 nan 8.370 nan 0.000 0.460 358 E N 0.257 120.447 120.200 -0.015 0.000 2.012 358 E HA -0.233 4.087 4.350 -0.050 0.000 0.197 358 E C 2.049 178.616 176.600 -0.054 0.000 1.007 358 E CA 1.031 57.412 56.400 -0.031 0.000 0.816 358 E CB -0.039 29.652 29.700 -0.014 0.000 0.762 358 E HN 0.028 nan 8.360 nan 0.000 0.451 359 Q N 0.152 119.904 119.800 -0.080 0.000 2.197 359 Q HA -0.122 4.188 4.340 -0.050 0.000 0.207 359 Q C 1.906 177.831 176.000 -0.126 0.000 0.984 359 Q CA 1.795 57.541 55.803 -0.095 0.000 0.869 359 Q CB -0.657 28.013 28.738 -0.114 0.000 0.906 359 Q HN 0.334 nan 8.270 nan 0.000 0.426 360 G N -0.439 108.234 108.800 -0.211 0.000 2.421 360 G HA2 -0.203 3.727 3.960 -0.050 0.000 0.217 360 G HA3 -0.203 3.727 3.960 -0.050 0.000 0.217 360 G C 1.039 175.926 174.900 -0.022 0.000 1.143 360 G CA 0.797 45.796 45.100 -0.170 0.000 0.784 360 G HN 0.315 nan 8.290 nan 0.000 0.541 361 D N 0.321 120.712 120.400 -0.015 0.000 2.162 361 D HA -0.006 4.604 4.640 -0.050 0.000 0.203 361 D C 2.348 178.728 176.300 0.134 0.000 0.967 361 D CA 0.425 54.449 54.000 0.040 0.000 0.840 361 D CB -0.107 40.679 40.800 -0.024 0.000 0.972 361 D HN 0.366 nan 8.370 nan 0.000 0.482 362 E N 0.577 120.824 120.200 0.079 0.000 2.070 362 E HA -0.190 4.130 4.350 -0.050 0.000 0.197 362 E C 1.434 178.150 176.600 0.193 0.000 1.004 362 E CA 1.163 57.639 56.400 0.126 0.000 0.805 362 E CB 0.071 29.808 29.700 0.063 0.000 0.744 362 E HN 0.263 nan 8.360 nan 0.000 0.451 363 D N -0.030 120.448 120.400 0.130 0.000 2.123 363 D HA -0.174 4.436 4.640 -0.050 0.000 0.196 363 D C 1.665 178.054 176.300 0.148 0.000 0.992 363 D CA 0.771 54.839 54.000 0.113 0.000 0.833 363 D CB -0.468 40.371 40.800 0.065 0.000 0.954 363 D HN 0.152 nan 8.370 nan 0.000 0.455 364 F N 0.472 120.457 119.950 0.059 0.000 2.075 364 F HA -0.201 4.296 4.527 -0.049 0.000 0.297 364 F C 2.182 178.038 175.800 0.093 0.000 1.113 364 F CA 1.065 59.100 58.000 0.059 0.000 1.218 364 F CB -0.341 38.687 39.000 0.047 0.000 0.984 364 F HN -0.129 nan 8.300 nan 0.000 0.472 365 F N 1.785 121.904 119.950 0.281 0.000 2.091 365 F HA -0.284 4.214 4.527 -0.049 0.000 0.299 365 F C 2.213 178.017 175.800 0.007 0.000 1.103 365 F CA 2.306 60.398 58.000 0.152 0.000 1.228 365 F CB -0.776 38.305 39.000 0.135 0.000 0.984 365 F HN 0.024 nan 8.300 nan 0.000 0.477 366 D N 0.135 120.566 120.400 0.052 0.000 2.178 366 D HA -0.169 4.441 4.640 -0.050 0.000 0.201 366 D C 2.500 178.713 176.300 -0.144 0.000 0.980 366 D CA 0.833 54.794 54.000 -0.064 0.000 0.842 366 D CB -0.524 40.300 40.800 0.040 0.000 0.948 366 D HN 0.294 nan 8.370 nan 0.000 0.472 367 L N 0.702 121.830 121.223 -0.159 0.000 2.156 367 L HA -0.081 4.230 4.340 -0.050 0.000 0.208 367 L C 2.116 178.814 176.870 -0.286 0.000 1.095 367 L CA 1.170 55.887 54.840 -0.204 0.000 0.770 367 L CB -0.201 41.726 42.059 -0.220 0.000 0.914 367 L HN -0.029 nan 8.230 nan 0.000 0.439 368 K N -0.667 119.499 120.400 -0.389 0.000 2.155 368 K HA -0.092 4.198 4.320 -0.050 0.000 0.203 368 K C 1.891 178.309 176.600 -0.303 0.000 1.052 368 K CA 1.065 57.130 56.287 -0.370 0.000 0.948 368 K CB -0.064 32.213 32.500 -0.372 0.000 0.728 368 K HN 0.387 nan 8.250 nan 0.000 0.448 369 G N 0.545 109.128 108.800 -0.362 0.000 2.421 369 G HA2 -0.219 3.711 3.960 -0.050 0.000 0.217 369 G HA3 -0.219 3.711 3.960 -0.050 0.000 0.217 369 G C 1.478 176.266 174.900 -0.187 0.000 1.143 369 G CA 0.159 45.077 45.100 -0.303 0.000 0.784 369 G HN 0.210 nan 8.290 nan 0.000 0.541 370 R N -0.128 120.272 120.500 -0.166 0.000 2.189 370 R HA 0.147 4.457 4.340 -0.050 0.000 0.218 370 R C 2.200 178.436 176.300 -0.108 0.000 1.074 370 R CA 0.368 56.399 56.100 -0.115 0.000 0.991 370 R CB -0.221 30.021 30.300 -0.096 0.000 0.883 370 R HN 0.358 nan 8.270 nan 0.000 0.457 371 L N 0.927 122.071 121.223 -0.131 0.000 2.109 371 L HA -0.142 4.168 4.340 -0.050 0.000 0.207 371 L C 0.805 177.618 176.870 -0.095 0.000 1.086 371 L CA 1.909 56.682 54.840 -0.111 0.000 0.760 371 L CB -0.537 41.445 42.059 -0.130 0.000 0.910 371 L HN 0.123 nan 8.230 nan 0.000 0.437 372 D N 0.291 120.626 120.400 -0.107 0.000 2.117 372 D HA -0.176 4.434 4.640 -0.050 0.000 0.198 372 D C 1.800 178.056 176.300 -0.073 0.000 0.982 372 D CA 1.159 55.107 54.000 -0.088 0.000 0.828 372 D CB -0.103 40.638 40.800 -0.099 0.000 0.967 372 D HN 0.333 nan 8.370 nan 0.000 0.464 373 D N 0.162 120.516 120.400 -0.076 0.000 2.144 373 D HA -0.102 4.508 4.640 -0.050 0.000 0.199 373 D C 2.094 178.361 176.300 -0.056 0.000 0.984 373 D CA 0.374 54.337 54.000 -0.061 0.000 0.834 373 D CB -0.045 40.719 40.800 -0.059 0.000 0.955 373 D HN 0.156 nan 8.370 nan 0.000 0.465 374 I N 0.795 121.329 120.570 -0.060 0.000 2.315 374 I HA -0.155 3.985 4.170 -0.050 0.000 0.248 374 I C 2.260 178.343 176.117 -0.057 0.000 1.117 374 I CA 0.922 62.189 61.300 -0.056 0.000 1.404 374 I CB -0.812 37.154 38.000 -0.057 0.000 1.071 374 I HN 0.007 nan 8.210 nan 0.000 0.419 375 R N -0.244 120.220 120.500 -0.059 0.000 2.193 375 R HA -0.090 4.220 4.340 -0.050 0.000 0.229 375 R C 2.068 178.334 176.300 -0.057 0.000 1.110 375 R CA 1.085 57.150 56.100 -0.060 0.000 0.988 375 R CB -0.107 30.160 30.300 -0.055 0.000 0.871 375 R HN 0.345 nan 8.270 nan 0.000 0.458 376 M N -0.755 118.814 119.600 -0.051 0.000 2.421 376 M HA 0.025 4.475 4.480 -0.050 0.000 0.258 376 M C 1.068 177.344 176.300 -0.040 0.000 1.122 376 M CA 0.808 56.082 55.300 -0.044 0.000 1.078 376 M CB 0.728 33.304 32.600 -0.039 0.000 1.380 376 M HN -0.166 nan 8.290 nan 0.000 0.499 377 E N -0.069 120.106 120.200 -0.042 0.000 2.290 377 E HA 0.182 4.502 4.350 -0.050 0.000 0.197 377 E C -0.169 176.408 176.600 -0.038 0.000 0.948 377 E CA 0.653 57.031 56.400 -0.036 0.000 0.895 377 E CB 0.579 30.259 29.700 -0.033 0.000 0.865 377 E HN 0.259 nan 8.360 nan 0.000 0.486 378 M N 1.995 121.566 119.600 -0.047 0.000 2.103 378 M HA 0.228 4.678 4.480 -0.050 0.000 0.350 378 M C -0.741 175.509 176.300 -0.082 0.000 1.100 378 M CA -0.074 55.195 55.300 -0.052 0.000 1.042 378 M CB 0.950 33.523 32.600 -0.046 0.000 1.368 378 M HN -0.010 nan 8.290 nan 0.000 0.404 379 D N -0.406 119.941 120.400 -0.088 0.000 2.500 379 D HA 0.065 4.675 4.640 -0.050 0.000 0.217 379 D C -0.193 176.008 176.300 -0.165 0.000 1.159 379 D CA -0.068 53.851 54.000 -0.135 0.000 0.828 379 D CB 0.445 41.186 40.800 -0.097 0.000 1.039 379 D HN 0.372 nan 8.370 nan 0.000 0.512 380 D N -0.289 120.053 120.400 -0.096 0.000 2.225 380 D HA 0.167 4.777 4.640 -0.050 0.000 0.248 380 D C 0.602 176.892 176.300 -0.017 0.000 1.096 380 D CA -0.598 53.378 54.000 -0.039 0.000 0.863 380 D CB 0.679 41.494 40.800 0.025 0.000 1.156 380 D HN -0.245 nan 8.370 nan 0.000 0.450 381 F N 2.374 122.349 119.950 0.041 0.000 2.069 381 F HA 0.013 4.520 4.527 -0.033 0.000 0.298 381 F C 2.537 178.400 175.800 0.105 0.000 1.113 381 F CA 1.881 59.917 58.000 0.060 0.000 1.214 381 F CB -0.699 38.314 39.000 0.021 0.000 0.978 381 F HN 0.605 nan 8.300 nan 0.000 0.474 382 G N -1.180 107.796 108.800 0.293 0.000 2.442 382 G HA2 -0.282 3.648 3.960 -0.050 0.000 0.219 382 G HA3 -0.282 3.648 3.960 -0.050 0.000 0.219 382 G C 1.573 176.611 174.900 0.229 0.000 1.141 382 G CA 0.975 46.215 45.100 0.234 0.000 0.763 382 G HN 0.413 nan 8.290 nan 0.000 0.554 383 E N -0.220 120.074 120.200 0.157 0.000 2.046 383 E HA -0.072 4.248 4.350 -0.050 0.000 0.190 383 E C 2.699 179.361 176.600 0.103 0.000 0.982 383 E CA 0.862 57.325 56.400 0.104 0.000 0.800 383 E CB -0.041 29.692 29.700 0.056 0.000 0.756 383 E HN 0.236 nan 8.360 nan 0.000 0.449 384 V N 0.990 120.973 119.914 0.115 0.000 2.295 384 V HA -0.246 3.844 4.120 -0.050 0.000 0.246 384 V C 2.154 178.338 176.094 0.149 0.000 1.049 384 V CA 1.983 64.341 62.300 0.097 0.000 1.024 384 V CB -0.642 31.229 31.823 0.081 0.000 0.648 384 V HN 0.368 nan 8.190 nan 0.000 0.447 385 F N 0.860 120.880 119.950 0.117 0.000 2.161 385 F HA -0.241 4.268 4.527 -0.028 0.000 0.300 385 F C 2.444 178.314 175.800 0.117 0.000 1.089 385 F CA 2.206 60.302 58.000 0.160 0.000 1.282 385 F CB -0.269 38.850 39.000 0.198 0.000 1.010 385 F HN 0.146 nan 8.300 nan 0.000 0.485 386 Q N 0.686 120.523 119.800 0.061 0.000 2.046 386 Q HA -0.147 4.163 4.340 -0.050 0.000 0.200 386 Q C 2.128 178.059 176.000 -0.115 0.000 0.975 386 Q CA 2.064 57.836 55.803 -0.052 0.000 0.836 386 Q CB -0.487 28.283 28.738 0.053 0.000 0.896 386 Q HN 0.434 nan 8.270 nan 0.000 0.428 387 I N 0.417 120.946 120.570 -0.068 0.000 2.127 387 I HA -0.296 3.844 4.170 -0.050 0.000 0.241 387 I C 2.301 178.328 176.117 -0.150 0.000 1.075 387 I CA 1.429 62.678 61.300 -0.084 0.000 1.334 387 I CB -1.242 36.725 38.000 -0.054 0.000 1.040 387 I HN 0.290 nan 8.210 nan 0.000 0.405 388 I N 0.373 120.819 120.570 -0.207 0.000 2.118 388 I HA -0.341 3.799 4.170 -0.050 0.000 0.241 388 I C 2.709 178.605 176.117 -0.367 0.000 1.070 388 I CA 1.358 62.452 61.300 -0.345 0.000 1.327 388 I CB -0.481 37.204 38.000 -0.524 0.000 1.034 388 I HN 0.181 nan 8.210 nan 0.000 0.405 389 L N 0.553 121.543 121.223 -0.388 0.000 2.021 389 L HA -0.295 4.015 4.340 -0.050 0.000 0.215 389 L C 2.425 179.197 176.870 -0.164 0.000 1.074 389 L CA 1.646 56.316 54.840 -0.284 0.000 0.760 389 L CB -0.721 41.107 42.059 -0.385 0.000 0.889 389 L HN 0.395 nan 8.230 nan 0.000 0.433 390 N N -0.656 117.957 118.700 -0.144 0.000 2.120 390 N HA -0.145 4.566 4.740 -0.050 0.000 0.188 390 N C 1.749 177.206 175.510 -0.089 0.000 1.024 390 N CA 1.944 54.938 53.050 -0.092 0.000 0.852 390 N CB -0.562 37.882 38.487 -0.072 0.000 1.003 390 N HN 0.310 nan 8.380 nan 0.000 0.424 391 T N -0.078 114.408 114.554 -0.114 0.000 2.867 391 T HA -0.010 4.310 4.350 -0.050 0.000 0.268 391 T C 2.009 176.649 174.700 -0.100 0.000 1.057 391 T CA 0.605 62.642 62.100 -0.105 0.000 1.136 391 T CB -0.126 68.668 68.868 -0.124 0.000 0.874 391 T HN -0.009 nan 8.240 nan 0.000 0.466 392 V N 0.257 120.098 119.914 -0.121 0.000 2.992 392 V HA 0.173 4.263 4.120 -0.050 0.000 0.250 392 V C 0.989 177.060 176.094 -0.038 0.000 1.090 392 V CA 0.166 62.415 62.300 -0.085 0.000 1.101 392 V CB -0.008 31.744 31.823 -0.118 0.000 0.743 392 V HN 0.267 nan 8.190 nan 0.000 0.468 393 K N 1.257 121.633 120.400 -0.041 0.000 2.530 393 K HA -0.131 4.159 4.320 -0.050 0.000 0.280 393 K C 0.511 177.098 176.600 -0.021 0.000 1.004 393 K CA 1.021 57.294 56.287 -0.023 0.000 1.071 393 K CB -0.243 32.240 32.500 -0.029 0.000 0.876 393 K HN 0.360 nan 8.250 nan 0.000 0.487 394 D N 1.005 121.397 120.400 -0.014 0.000 3.059 394 D HA -0.197 4.414 4.640 -0.050 0.000 0.220 394 D C -0.374 175.915 176.300 -0.018 0.000 1.169 394 D CA 1.538 55.529 54.000 -0.015 0.000 0.902 394 D CB -1.539 39.252 40.800 -0.015 0.000 1.116 394 D HN 0.591 nan 8.370 nan 0.000 0.417 395 S N -1.206 114.482 115.700 -0.020 0.000 2.801 395 S HA 0.527 4.967 4.470 -0.050 0.000 0.312 395 S C 0.869 175.454 174.600 -0.026 0.000 1.112 395 S CA -0.788 57.399 58.200 -0.021 0.000 0.943 395 S CB 2.418 65.605 63.200 -0.022 0.000 1.269 395 S HN -0.028 nan 8.310 nan 0.000 0.558 396 K N -0.168 120.219 120.400 -0.022 0.000 2.426 396 K HA 0.242 4.532 4.320 -0.050 0.000 0.193 396 K C 1.572 178.152 176.600 -0.034 0.000 1.028 396 K CA 0.575 56.840 56.287 -0.037 0.000 1.047 396 K CB -0.128 32.367 32.500 -0.009 0.000 0.821 396 K HN 0.647 nan 8.250 nan 0.000 0.513 397 A N 0.938 123.773 122.820 0.025 0.000 2.178 397 A HA -0.060 4.230 4.320 -0.050 0.000 0.211 397 A C 1.852 179.486 177.584 0.084 0.000 1.157 397 A CA 0.495 52.594 52.037 0.104 0.000 0.780 397 A CB -0.058 18.985 19.000 0.072 0.000 0.828 397 A HN 0.286 nan 8.150 nan 0.000 0.476 398 E N 0.504 120.720 120.200 0.027 0.000 2.023 398 E HA -0.169 4.151 4.350 -0.050 0.000 0.196 398 E C -0.775 175.846 176.600 0.036 0.000 1.003 398 E CA 1.611 58.049 56.400 0.064 0.000 0.809 398 E CB -0.617 29.098 29.700 0.026 0.000 0.755 398 E HN 0.380 nan 8.360 nan 0.000 0.449 399 P HA -0.191 nan 4.420 nan 0.000 0.217 399 P C 0.807 178.055 177.300 -0.087 0.000 1.151 399 P CA 1.429 64.441 63.100 -0.146 0.000 0.849 399 P CB -0.104 31.421 31.700 -0.293 0.000 0.787 400 H N -2.638 116.488 119.070 0.093 0.000 2.395 400 H HA -0.022 4.503 4.556 -0.051 0.000 0.299 400 H C 1.896 177.326 175.328 0.170 0.000 1.070 400 H CA 0.831 56.943 56.048 0.106 0.000 1.356 400 H CB -1.101 28.712 29.762 0.085 0.000 1.401 400 H HN 0.138 nan 8.280 nan 0.000 0.524 401 F N 1.812 121.844 119.950 0.136 0.000 2.146 401 F HA -0.134 4.370 4.527 -0.038 0.000 0.298 401 F C 2.311 178.178 175.800 0.112 0.000 1.096 401 F CA 0.568 58.632 58.000 0.107 0.000 1.275 401 F CB -0.681 38.358 39.000 0.066 0.000 1.008 401 F HN 0.044 nan 8.300 nan 0.000 0.480 402 L N -0.255 120.937 121.223 -0.051 0.000 2.042 402 L HA -0.181 4.129 4.340 -0.050 0.000 0.210 402 L C 2.591 179.423 176.870 -0.063 0.000 1.076 402 L CA 2.352 57.108 54.840 -0.139 0.000 0.749 402 L CB -1.364 40.670 42.059 -0.042 0.000 0.893 402 L HN 0.238 nan 8.230 nan 0.000 0.432 403 S N -0.951 114.780 115.700 0.053 0.000 2.383 403 S HA -0.101 4.339 4.470 -0.050 0.000 0.227 403 S C 1.992 176.729 174.600 0.227 0.000 1.026 403 S CA 1.320 59.611 58.200 0.152 0.000 0.981 403 S CB -0.455 62.873 63.200 0.214 0.000 0.818 403 S HN 0.497 nan 8.310 nan 0.000 0.472 404 I N 1.340 121.992 120.570 0.137 0.000 2.179 404 I HA -0.198 3.942 4.170 -0.050 0.000 0.242 404 I C 2.142 178.298 176.117 0.065 0.000 1.088 404 I CA 1.168 62.537 61.300 0.115 0.000 1.357 404 I CB -0.358 37.739 38.000 0.163 0.000 1.051 404 I HN 0.293 nan 8.210 nan 0.000 0.409 405 L N -0.201 120.989 121.223 -0.055 0.000 2.046 405 L HA -0.237 4.073 4.340 -0.050 0.000 0.208 405 L C 2.641 179.483 176.870 -0.047 0.000 1.077 405 L CA 1.401 56.190 54.840 -0.085 0.000 0.747 405 L CB -0.714 41.211 42.059 -0.224 0.000 0.896 405 L HN 0.288 nan 8.230 nan 0.000 0.432 406 Q N -0.628 119.144 119.800 -0.046 0.000 2.030 406 Q HA -0.246 4.064 4.340 -0.050 0.000 0.204 406 Q C 2.186 178.125 176.000 -0.101 0.000 0.986 406 Q CA 1.960 57.714 55.803 -0.082 0.000 0.843 406 Q CB -0.262 28.411 28.738 -0.108 0.000 0.904 406 Q HN 0.532 nan 8.270 nan 0.000 0.420 407 H N -0.377 118.655 119.070 -0.063 0.000 2.387 407 H HA -0.137 4.391 4.556 -0.047 0.000 0.299 407 H C 1.594 176.849 175.328 -0.122 0.000 1.099 407 H CA 1.101 57.102 56.048 -0.078 0.000 1.315 407 H CB 0.064 29.791 29.762 -0.058 0.000 1.380 407 H HN 0.082 nan 8.280 nan 0.000 0.513 408 L N -0.282 120.939 121.223 -0.003 0.000 2.265 408 L HA -0.127 4.183 4.340 -0.050 0.000 0.215 408 L C 1.420 178.245 176.870 -0.075 0.000 1.117 408 L CA 1.015 55.798 54.840 -0.094 0.000 0.782 408 L CB -0.487 41.559 42.059 -0.022 0.000 0.914 408 L HN 0.292 nan 8.230 nan 0.000 0.441 409 L N -1.671 119.513 121.223 -0.064 0.000 2.599 409 L HA -0.015 4.295 4.340 -0.050 0.000 0.230 409 L C 1.912 178.726 176.870 -0.094 0.000 1.141 409 L CA 1.057 55.859 54.840 -0.064 0.000 0.877 409 L CB -0.424 41.594 42.059 -0.068 0.000 1.009 409 L HN 0.207 nan 8.230 nan 0.000 0.447 410 L N -1.101 120.041 121.223 -0.134 0.000 2.463 410 L HA 0.133 4.444 4.340 -0.050 0.000 0.219 410 L C 0.768 177.483 176.870 -0.259 0.000 1.088 410 L CA -0.136 54.608 54.840 -0.160 0.000 0.849 410 L CB 0.231 42.204 42.059 -0.143 0.000 1.012 410 L HN 0.064 nan 8.230 nan 0.000 0.468 411 V N 0.404 120.096 119.914 -0.370 0.000 2.536 411 V HA -0.076 4.015 4.120 -0.050 0.000 0.287 411 V C 0.906 176.786 176.094 -0.356 0.000 0.979 411 V CA -0.271 61.629 62.300 -0.667 0.000 1.161 411 V CB -0.664 30.838 31.823 -0.534 0.000 0.915 411 V HN 0.307 nan 8.190 nan 0.000 0.467 412 R N 3.756 124.047 120.500 -0.349 0.000 2.644 412 R HA -0.103 4.207 4.340 -0.050 0.000 0.265 412 R C 0.826 177.144 176.300 0.030 0.000 0.985 412 R CA 0.630 56.697 56.100 -0.055 0.000 1.097 412 R CB 0.083 30.438 30.300 0.092 0.000 0.931 412 R HN 0.959 nan 8.270 nan 0.000 0.419 413 N N 1.963 120.684 118.700 0.035 0.000 2.652 413 N HA -0.046 4.664 4.740 -0.050 0.000 0.259 413 N C -1.232 174.327 175.510 0.083 0.000 1.240 413 N CA 0.092 53.173 53.050 0.052 0.000 0.951 413 N CB -0.194 38.312 38.487 0.032 0.000 1.281 413 N HN 0.342 nan 8.380 nan 0.000 0.507 414 D N -0.803 119.663 120.400 0.111 0.000 2.198 414 D HA 0.013 4.623 4.640 -0.050 0.000 0.245 414 D C 0.963 177.352 176.300 0.148 0.000 1.079 414 D CA -0.529 53.550 54.000 0.131 0.000 0.854 414 D CB 0.621 41.499 40.800 0.131 0.000 1.148 414 D HN 0.198 nan 8.370 nan 0.000 0.456 415 Y N 3.487 123.817 120.300 0.050 0.000 2.193 415 Y HA -0.215 4.304 4.550 -0.052 0.000 0.285 415 Y C 1.446 177.377 175.900 0.051 0.000 1.166 415 Y CA 1.962 60.087 58.100 0.042 0.000 1.181 415 Y CB 0.412 38.888 38.460 0.027 0.000 0.976 415 Y HN 0.530 nan 8.280 nan 0.000 0.520 416 E N -0.902 119.347 120.200 0.081 0.000 2.162 416 E HA 0.054 4.375 4.350 -0.050 0.000 0.193 416 E C 2.332 178.935 176.600 0.005 0.000 0.953 416 E CA 0.616 57.021 56.400 0.008 0.000 0.849 416 E CB -0.193 29.573 29.700 0.111 0.000 0.810 416 E HN 0.473 nan 8.360 nan 0.000 0.470 417 A N 1.932 124.788 122.820 0.061 0.000 1.968 417 A HA -0.125 4.165 4.320 -0.050 0.000 0.217 417 A C 2.136 179.830 177.584 0.185 0.000 1.169 417 A CA 0.874 52.953 52.037 0.070 0.000 0.638 417 A CB -0.366 18.700 19.000 0.109 0.000 0.812 417 A HN 0.003 nan 8.150 nan 0.000 0.446 418 R N -0.153 120.474 120.500 0.211 0.000 2.081 418 R HA -0.102 4.208 4.340 -0.050 0.000 0.235 418 R C -0.894 175.591 176.300 0.309 0.000 1.131 418 R CA 1.732 58.011 56.100 0.298 0.000 0.960 418 R CB -1.121 29.289 30.300 0.183 0.000 0.856 418 R HN 0.347 nan 8.270 nan 0.000 0.436 419 P HA -0.120 nan 4.420 nan 0.000 0.215 419 P C 0.891 178.275 177.300 0.140 0.000 1.157 419 P CA 1.344 64.503 63.100 0.099 0.000 0.863 419 P CB -0.092 31.586 31.700 -0.036 0.000 0.787 420 Q N -1.997 117.843 119.800 0.068 0.000 2.170 420 Q HA -0.208 4.102 4.340 -0.050 0.000 0.203 420 Q C 2.000 178.005 176.000 0.008 0.000 0.976 420 Q CA 1.338 57.144 55.803 0.005 0.000 0.858 420 Q CB -0.715 27.979 28.738 -0.074 0.000 0.907 420 Q HN 0.341 nan 8.270 nan 0.000 0.433 421 Y N -0.331 119.997 120.300 0.047 0.000 2.114 421 Y HA -0.259 4.264 4.550 -0.044 0.000 0.284 421 Y C 2.006 177.885 175.900 -0.035 0.000 1.143 421 Y CA 1.419 59.513 58.100 -0.010 0.000 1.135 421 Y CB -0.562 37.873 38.460 -0.042 0.000 0.980 421 Y HN 0.115 nan 8.280 nan 0.000 0.499 422 Y N -0.180 120.227 120.300 0.178 0.000 2.293 422 Y HA -0.208 4.308 4.550 -0.057 0.000 0.291 422 Y C 2.524 178.470 175.900 0.076 0.000 1.137 422 Y CA 1.617 59.782 58.100 0.108 0.000 1.202 422 Y CB -0.315 38.191 38.460 0.078 0.000 0.990 422 Y HN 0.015 nan 8.280 nan 0.000 0.537 423 K N 0.252 120.770 120.400 0.197 0.000 2.002 423 K HA -0.211 4.079 4.320 -0.050 0.000 0.209 423 K C 2.088 178.731 176.600 0.073 0.000 1.048 423 K CA 1.472 57.825 56.287 0.111 0.000 0.930 423 K CB -0.507 32.035 32.500 0.069 0.000 0.714 423 K HN 0.261 nan 8.250 nan 0.000 0.438 424 L N 1.643 122.895 121.223 0.049 0.000 2.017 424 L HA -0.163 4.147 4.340 -0.050 0.000 0.208 424 L C 2.090 178.979 176.870 0.032 0.000 1.073 424 L CA 1.441 56.294 54.840 0.021 0.000 0.745 424 L CB -0.270 41.782 42.059 -0.012 0.000 0.894 424 L HN 0.233 nan 8.230 nan 0.000 0.432 425 I N -0.506 120.090 120.570 0.043 0.000 2.091 425 I HA -0.340 3.800 4.170 -0.050 0.000 0.239 425 I C 2.625 178.772 176.117 0.050 0.000 1.061 425 I CA 1.849 63.167 61.300 0.030 0.000 1.317 425 I CB -0.555 37.435 38.000 -0.017 0.000 1.031 425 I HN 0.440 nan 8.210 nan 0.000 0.401 426 E N 1.057 121.305 120.200 0.081 0.000 2.048 426 E HA -0.338 3.982 4.350 -0.050 0.000 0.202 426 E C 2.057 178.691 176.600 0.057 0.000 1.021 426 E CA 2.197 58.648 56.400 0.084 0.000 0.825 426 E CB -0.176 29.587 29.700 0.105 0.000 0.756 426 E HN 0.451 nan 8.360 nan 0.000 0.454 427 E N -0.089 120.140 120.200 0.048 0.000 2.086 427 E HA -0.251 4.069 4.350 -0.050 0.000 0.200 427 E C 2.350 178.968 176.600 0.029 0.000 1.012 427 E CA 1.912 58.333 56.400 0.034 0.000 0.812 427 E CB -0.393 29.322 29.700 0.026 0.000 0.743 427 E HN 0.466 nan 8.360 nan 0.000 0.453 428 C N -0.405 118.910 119.300 0.024 0.000 2.413 428 C HA -0.139 4.291 4.460 -0.050 0.000 0.277 428 C C 2.583 177.590 174.990 0.029 0.000 1.228 428 C CA 1.098 60.127 59.018 0.019 0.000 1.731 428 C CB -1.005 26.741 27.740 0.009 0.000 2.042 428 C HN 0.308 nan 8.230 nan 0.000 0.468 429 V N 0.861 120.796 119.914 0.035 0.000 2.287 429 V HA -0.187 3.903 4.120 -0.050 0.000 0.248 429 V C 2.903 179.021 176.094 0.040 0.000 1.053 429 V CA 2.540 64.864 62.300 0.041 0.000 1.027 429 V CB -1.225 30.630 31.823 0.053 0.000 0.646 429 V HN 0.748 nan 8.190 nan 0.000 0.447 430 S N -1.289 114.434 115.700 0.038 0.000 2.419 430 S HA -0.227 4.213 4.470 -0.050 0.000 0.235 430 S C 1.987 176.614 174.600 0.044 0.000 1.019 430 S CA 1.363 59.582 58.200 0.031 0.000 0.982 430 S CB -0.188 63.029 63.200 0.028 0.000 0.789 430 S HN 0.614 nan 8.310 nan 0.000 0.490 431 Q N 0.112 119.945 119.800 0.055 0.000 2.212 431 Q HA 0.085 4.396 4.340 -0.050 0.000 0.199 431 Q C 2.135 178.209 176.000 0.123 0.000 0.950 431 Q CA 0.572 56.424 55.803 0.081 0.000 0.863 431 Q CB -0.149 28.626 28.738 0.061 0.000 0.944 431 Q HN 0.534 nan 8.270 nan 0.000 0.465 432 I N 0.101 120.717 120.570 0.078 0.000 2.133 432 I HA -0.182 3.958 4.170 -0.050 0.000 0.238 432 I C 2.405 178.557 176.117 0.057 0.000 1.074 432 I CA 1.028 62.359 61.300 0.051 0.000 1.342 432 I CB -1.249 36.765 38.000 0.023 0.000 1.053 432 I HN -0.049 nan 8.210 nan 0.000 0.404 433 V N 0.795 120.740 119.914 0.052 0.000 2.273 433 V HA -0.103 3.987 4.120 -0.050 0.000 0.242 433 V C 1.752 177.870 176.094 0.040 0.000 1.035 433 V CA 0.866 63.189 62.300 0.039 0.000 1.013 433 V CB -0.318 31.517 31.823 0.020 0.000 0.652 433 V HN 0.292 nan 8.190 nan 0.000 0.452 434 L N 1.189 122.422 121.223 0.017 0.000 2.533 434 L HA 0.225 4.535 4.340 -0.050 0.000 0.239 434 L C 0.320 177.220 176.870 0.050 0.000 1.376 434 L CA -0.259 54.552 54.840 -0.050 0.000 1.240 434 L CB -0.578 41.408 42.059 -0.122 0.000 1.487 434 L HN 0.443 nan 8.230 nan 0.000 0.419 435 H N 2.806 121.890 119.070 0.023 0.000 2.582 435 H HA 0.176 4.702 4.556 -0.050 0.000 0.345 435 H C -0.027 175.443 175.328 0.236 0.000 1.104 435 H CA -0.527 55.577 56.048 0.093 0.000 1.390 435 H CB 0.720 30.495 29.762 0.021 0.000 1.461 435 H HN 0.280 nan 8.280 nan 0.000 0.551 436 K N 3.045 123.306 120.400 -0.231 0.000 2.276 436 K HA -0.016 4.274 4.320 -0.050 0.000 0.259 436 K C -0.066 176.538 176.600 0.006 0.000 1.001 436 K CA -0.063 56.210 56.287 -0.023 0.000 0.927 436 K CB 0.303 32.651 32.500 -0.253 0.000 0.969 436 K HN 0.955 nan 8.250 nan 0.000 0.490 437 N N -0.533 118.198 118.700 0.052 0.000 2.863 437 N HA -0.173 4.537 4.740 -0.050 0.000 0.245 437 N C 0.472 176.040 175.510 0.096 0.000 1.001 437 N CA 1.632 54.715 53.050 0.055 0.000 0.901 437 N CB -1.688 36.829 38.487 0.050 0.000 1.124 437 N HN 1.101 nan 8.380 nan 0.000 0.582 438 G N -0.607 108.298 108.800 0.174 0.000 2.314 438 G HA2 -0.191 3.739 3.960 -0.050 0.000 0.292 438 G HA3 -0.191 3.739 3.960 -0.050 0.000 0.292 438 G C 0.060 175.018 174.900 0.097 0.000 1.059 438 G CA 1.059 46.235 45.100 0.127 0.000 0.982 438 G HN 1.235 nan 8.290 nan 0.000 0.505 439 T N -2.417 112.233 114.554 0.160 0.000 2.896 439 T HA 0.609 4.929 4.350 -0.050 0.000 0.297 439 T C -0.644 174.087 174.700 0.051 0.000 1.108 439 T CA -0.865 61.295 62.100 0.101 0.000 1.004 439 T CB 2.293 71.217 68.868 0.092 0.000 1.159 439 T HN 0.008 nan 8.240 nan 0.000 0.499 440 D N 2.952 123.332 120.400 -0.033 0.000 2.443 440 D HA 0.274 4.884 4.640 -0.050 0.000 0.239 440 D C -1.918 174.081 176.300 -0.501 0.000 1.136 440 D CA -0.939 52.968 54.000 -0.155 0.000 0.879 440 D CB 0.367 41.200 40.800 0.055 0.000 1.195 440 D HN 0.378 nan 8.370 nan 0.000 0.443 441 P HA -0.011 nan 4.420 nan 0.000 0.268 441 P C -0.263 176.484 177.300 -0.921 0.000 1.208 441 P CA -0.195 62.321 63.100 -0.973 0.000 0.777 441 P CB 0.533 31.745 31.700 -0.814 0.000 0.875 442 D N 0.706 120.763 120.400 -0.572 0.000 2.417 442 D HA 0.043 4.653 4.640 -0.050 0.000 0.250 442 D C 0.111 176.153 176.300 -0.431 0.000 1.166 442 D CA 0.124 53.889 54.000 -0.392 0.000 0.881 442 D CB -0.121 40.561 40.800 -0.197 0.000 1.164 442 D HN 0.164 nan 8.370 nan 0.000 0.467 443 F N 2.088 122.000 119.950 -0.063 0.000 2.765 443 F HA 0.221 4.718 4.527 -0.051 0.000 0.302 443 F C 1.514 177.292 175.800 -0.037 0.000 1.111 443 F CA 0.084 58.053 58.000 -0.052 0.000 1.359 443 F CB 0.205 39.177 39.000 -0.046 0.000 1.097 443 F HN 0.331 nan 8.300 nan 0.000 0.577 444 K N -1.423 119.024 120.400 0.078 0.000 2.374 444 K HA 0.229 4.519 4.320 -0.050 0.000 0.202 444 K C 0.121 176.729 176.600 0.013 0.000 1.040 444 K CA 0.058 56.375 56.287 0.049 0.000 1.085 444 K CB 0.638 33.163 32.500 0.042 0.000 0.873 444 K HN 0.212 nan 8.250 nan 0.000 0.539 445 C N 0.909 120.200 119.300 -0.014 0.000 3.277 445 C HA 0.629 5.059 4.460 -0.050 0.000 0.367 445 C C -1.662 173.318 174.990 -0.016 0.000 1.949 445 C CA -0.620 58.384 59.018 -0.022 0.000 1.428 445 C CB 1.806 29.519 27.740 -0.045 0.000 2.409 445 C HN 0.484 nan 8.230 nan 0.000 0.460 446 R N 1.910 122.415 120.500 0.009 0.000 2.561 446 R HA 0.569 4.879 4.340 -0.050 0.000 0.266 446 R C -1.635 174.769 176.300 0.174 0.000 1.091 446 R CA -0.167 55.965 56.100 0.053 0.000 0.927 446 R CB 0.473 30.807 30.300 0.056 0.000 1.240 446 R HN 1.098 nan 8.270 nan 0.000 0.449 447 H N 1.931 120.982 119.070 -0.030 0.000 3.289 447 H HA 0.140 4.667 4.556 -0.049 0.000 0.392 447 H C -1.773 173.547 175.328 -0.012 0.000 1.499 447 H CA -0.118 55.919 56.048 -0.019 0.000 1.881 447 H CB 0.353 30.104 29.762 -0.019 0.000 2.641 447 H HN 0.674 nan 8.280 nan 0.000 0.496 448 L N 1.608 122.772 121.223 -0.099 0.000 2.565 448 L HA 0.489 4.799 4.340 -0.050 0.000 0.261 448 L C -0.933 175.899 176.870 -0.064 0.000 0.932 448 L CA -0.857 53.963 54.840 -0.033 0.000 0.878 448 L CB 1.903 43.957 42.059 -0.008 0.000 1.333 448 L HN 0.488 nan 8.230 nan 0.000 0.409 449 Q N 3.126 122.914 119.800 -0.019 0.000 2.194 449 Q HA 0.913 5.223 4.340 -0.050 0.000 0.245 449 Q C -0.929 175.065 176.000 -0.009 0.000 0.993 449 Q CA -0.713 55.077 55.803 -0.022 0.000 0.930 449 Q CB 2.364 31.099 28.738 -0.005 0.000 1.238 449 Q HN 0.685 nan 8.270 nan 0.000 0.486 450 I N 0.875 121.439 120.570 -0.009 0.000 2.534 450 I HA 0.262 4.402 4.170 -0.050 0.000 0.286 450 I C -1.419 174.699 176.117 0.001 0.000 1.094 450 I CA -0.984 60.316 61.300 -0.001 0.000 1.055 450 I CB 1.732 39.730 38.000 -0.002 0.000 1.225 450 I HN 0.888 nan 8.210 nan 0.000 0.435 451 D N 4.435 124.840 120.400 0.008 0.000 2.262 451 D HA -0.203 4.407 4.640 -0.050 0.000 0.055 451 D C -0.905 175.397 176.300 0.002 0.000 0.874 451 D CA 0.880 54.885 54.000 0.008 0.000 0.270 451 D CB 0.250 41.060 40.800 0.017 0.000 0.709 451 D HN 0.291 nan 8.370 nan 0.000 0.203 452 I N 0.000 120.571 120.570 0.001 0.000 2.984 452 I HA 0.000 4.140 4.170 -0.050 0.000 0.288 452 I CA 0.000 61.302 61.300 0.003 0.000 1.566 452 I CB 0.000 38.004 38.000 0.007 0.000 1.214 452 I HN 0.000 nan 8.210 nan 0.000 0.494