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 2oic_1_C DATA FIRST_RESID 161 DATA SEQUENCE SDTRFHSFSF YELKNVTNNF DERPISVGGN KMGEGGFGVV YKGYVNNTTV DATA SEQUENCE AVKKLXXXXX XXXEELKQQF DQEIKVMAKC QHENLVELLG FSSDGDDLCL DATA SEQUENCE VYVYMPNGSL LDRLSCLDGT PPLSWHMRCK IAQGAANGIN FLHENHHIHR DATA SEQUENCE DIKSANILLD EAFTAKISDF GXXXXXXXXX XXVMXXRIVG TTAYMAPEAL DATA SEQUENCE RGEITPKSDI YSFGVVLLEI ITGLPAVDEH REPQLLLDIK EEIEDEEKTI DATA SEQUENCE EDYIDKKMND ADSTSVEAMY SVASQCLHEK KNKRPDIKKV QQLLQEMT 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 161 S HA 0.000 nan 4.470 nan 0.000 0.327 161 S C 0.000 174.675 174.600 0.125 0.000 1.055 161 S CA 0.000 58.274 58.200 0.124 0.000 1.107 161 S CB 0.000 63.273 63.200 0.122 0.000 0.593 162 D N 2.071 122.493 120.400 0.035 0.000 2.349 162 D HA 0.072 4.710 4.640 -0.004 0.000 0.224 162 D C 1.127 177.380 176.300 -0.080 0.000 1.029 162 D CA 1.397 55.397 54.000 -0.001 0.000 0.879 162 D CB 0.171 40.966 40.800 -0.008 0.000 0.906 162 D HN 0.617 nan 8.370 nan 0.000 0.528 163 T N -1.626 112.867 114.554 -0.102 0.000 3.182 163 T HA 0.254 4.602 4.350 -0.004 0.000 0.277 163 T C 0.530 175.110 174.700 -0.199 0.000 1.013 163 T CA -0.728 61.291 62.100 -0.134 0.000 0.900 163 T CB 0.333 69.155 68.868 -0.076 0.000 1.098 163 T HN 0.188 nan 8.240 nan 0.000 0.543 164 R N -0.618 119.693 120.500 -0.314 0.000 2.752 164 R HA 0.720 5.058 4.340 -0.004 0.000 0.271 164 R C -1.789 174.127 176.300 -0.639 0.000 1.026 164 R CA -1.094 54.775 56.100 -0.384 0.000 0.901 164 R CB 0.624 30.758 30.300 -0.277 0.000 1.243 164 R HN 0.025 nan 8.270 nan 0.000 0.463 165 F N 0.598 120.388 119.950 -0.267 0.000 2.404 165 F HA 0.384 4.909 4.527 -0.004 0.000 0.339 165 F C 0.036 175.585 175.800 -0.419 0.000 1.105 165 F CA -0.497 57.385 58.000 -0.196 0.000 1.087 165 F CB 1.356 40.413 39.000 0.096 0.000 1.143 165 F HN 0.427 nan 8.300 nan 0.000 0.491 166 H N -0.016 118.978 119.070 -0.127 0.000 2.467 166 H HA 0.329 4.883 4.556 -0.004 0.000 0.326 166 H C -0.241 174.518 175.328 -0.948 0.000 1.094 166 H CA -0.737 54.978 56.048 -0.554 0.000 1.253 166 H CB 1.525 30.775 29.762 -0.854 0.000 1.439 166 H HN 0.474 nan 8.280 nan 0.000 0.479 167 S N 2.905 118.162 115.700 -0.738 0.000 2.523 167 S HA 0.332 4.800 4.470 -0.004 0.000 0.275 167 S C -0.864 173.374 174.600 -0.603 0.000 1.281 167 S CA -0.506 57.238 58.200 -0.760 0.000 1.050 167 S CB -0.176 62.811 63.200 -0.355 0.000 0.937 167 S HN 0.405 nan 8.310 nan 0.000 0.492 168 F N 2.356 122.210 119.950 -0.160 0.000 2.508 168 F HA 0.406 4.931 4.527 -0.004 0.000 0.325 168 F C 0.815 176.632 175.800 0.028 0.000 1.090 168 F CA -0.834 57.143 58.000 -0.039 0.000 0.945 168 F CB 1.737 40.722 39.000 -0.025 0.000 1.156 168 F HN 0.574 nan 8.300 nan 0.000 0.463 169 S N 2.630 118.477 115.700 0.244 0.000 2.549 169 S HA 0.069 4.537 4.470 -0.004 0.000 0.279 169 S C 0.959 175.695 174.600 0.227 0.000 1.321 169 S CA -0.592 57.748 58.200 0.233 0.000 1.054 169 S CB 0.274 63.617 63.200 0.239 0.000 0.899 169 S HN 0.691 nan 8.310 nan 0.000 0.497 170 F N 3.367 123.331 119.950 0.023 0.000 2.147 170 F HA -0.198 4.327 4.527 -0.003 0.000 0.301 170 F C 1.490 177.205 175.800 -0.142 0.000 1.084 170 F CA 1.613 59.563 58.000 -0.083 0.000 1.268 170 F CB -0.563 38.277 39.000 -0.266 0.000 1.009 170 F HN 0.790 nan 8.300 nan 0.000 0.486 171 Y N 0.006 120.429 120.300 0.205 0.000 2.373 171 Y HA -0.151 4.397 4.550 -0.004 0.000 0.293 171 Y C 2.600 178.442 175.900 -0.097 0.000 1.129 171 Y CA 1.394 59.527 58.100 0.054 0.000 1.226 171 Y CB -0.504 38.039 38.460 0.137 0.000 1.000 171 Y HN 0.224 nan 8.280 nan 0.000 0.549 172 E N 0.491 120.739 120.200 0.079 0.000 2.107 172 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 172 E C 1.955 178.465 176.600 -0.150 0.000 0.982 172 E CA 0.707 57.106 56.400 -0.001 0.000 0.809 172 E CB -0.095 29.652 29.700 0.078 0.000 0.756 172 E HN 0.457 nan 8.360 nan 0.000 0.459 173 L N 0.867 121.962 121.223 -0.214 0.000 2.027 173 L HA -0.160 4.177 4.340 -0.004 0.000 0.206 173 L C 2.836 179.288 176.870 -0.696 0.000 1.074 173 L CA 1.358 56.002 54.840 -0.326 0.000 0.745 173 L CB -0.582 41.372 42.059 -0.175 0.000 0.898 173 L HN 0.129 nan 8.230 nan 0.000 0.433 174 K N 0.671 120.456 120.400 -1.024 0.000 2.020 174 K HA -0.283 4.035 4.320 -0.004 0.000 0.212 174 K C 1.992 178.107 176.600 -0.808 0.000 1.050 174 K CA 2.107 57.512 56.287 -1.470 0.000 0.929 174 K CB -0.246 31.659 32.500 -0.992 0.000 0.714 174 K HN 0.312 nan 8.250 nan 0.000 0.443 175 N N 0.388 118.837 118.700 -0.420 0.000 2.025 175 N HA -0.166 4.572 4.740 -0.004 0.000 0.194 175 N C 1.859 177.229 175.510 -0.233 0.000 1.044 175 N CA 2.206 55.112 53.050 -0.241 0.000 0.851 175 N CB -0.037 38.380 38.487 -0.116 0.000 1.036 175 N HN 0.228 nan 8.380 nan 0.000 0.422 176 V N -0.594 119.187 119.914 -0.221 0.000 3.141 176 V HA 0.021 4.138 4.120 -0.004 0.000 0.265 176 V C 1.682 177.702 176.094 -0.122 0.000 1.126 176 V CA 1.700 63.921 62.300 -0.133 0.000 1.141 176 V CB -0.960 30.811 31.823 -0.088 0.000 0.743 176 V HN 0.424 nan 8.190 nan 0.000 0.492 177 T N -2.007 112.399 114.554 -0.247 0.000 3.244 177 T HA 0.204 4.552 4.350 -0.004 0.000 0.254 177 T C 0.855 175.459 174.700 -0.159 0.000 1.024 177 T CA 0.295 62.287 62.100 -0.179 0.000 0.920 177 T CB -1.000 67.710 68.868 -0.263 0.000 1.042 177 T HN 0.640 nan 8.240 nan 0.000 0.572 178 N N 2.552 121.159 118.700 -0.154 0.000 2.725 178 N HA -0.261 4.477 4.740 -0.004 0.000 0.251 178 N C -0.417 175.004 175.510 -0.148 0.000 1.031 178 N CA 0.995 53.977 53.050 -0.114 0.000 0.720 178 N CB -2.422 36.041 38.487 -0.038 0.000 0.930 178 N HN 0.814 nan 8.380 nan 0.000 0.543 179 N N -0.887 117.639 118.700 -0.289 0.000 2.780 179 N HA -0.235 4.503 4.740 -0.004 0.000 0.248 179 N C -0.794 174.563 175.510 -0.254 0.000 1.102 179 N CA 0.799 53.660 53.050 -0.314 0.000 0.697 179 N CB -1.914 36.499 38.487 -0.124 0.000 1.028 179 N HN 0.534 nan 8.380 nan 0.000 0.554 180 F N -1.911 117.866 119.950 -0.289 0.000 2.983 180 F HA -0.241 4.283 4.527 -0.004 0.000 0.288 180 F C 0.580 176.292 175.800 -0.147 0.000 0.980 180 F CA 0.340 58.014 58.000 -0.544 0.000 0.965 180 F CB -0.871 37.714 39.000 -0.692 0.000 0.967 180 F HN 0.213 nan 8.300 nan 0.000 0.800 181 D N 2.146 122.629 120.400 0.138 0.000 2.383 181 D HA -0.027 4.611 4.640 -0.004 0.000 0.275 181 D C 1.272 177.769 176.300 0.328 0.000 1.344 181 D CA 0.508 54.624 54.000 0.192 0.000 0.984 181 D CB 0.483 41.355 40.800 0.120 0.000 1.104 181 D HN 0.483 nan 8.370 nan 0.000 0.524 182 E N 2.691 123.073 120.200 0.303 0.000 2.516 182 E HA -0.074 4.274 4.350 -0.004 0.000 0.199 182 E C 0.156 176.830 176.600 0.123 0.000 1.069 182 E CA 0.312 56.867 56.400 0.258 0.000 0.876 182 E CB 0.337 30.164 29.700 0.212 0.000 0.843 182 E HN 0.360 nan 8.360 nan 0.000 0.530 183 R N 1.992 122.559 120.500 0.112 0.000 2.340 183 R HA 0.135 4.472 4.340 -0.004 0.000 0.300 183 R C -2.250 174.087 176.300 0.062 0.000 1.069 183 R CA -1.666 54.477 56.100 0.071 0.000 0.984 183 R CB 0.293 30.631 30.300 0.063 0.000 1.003 183 R HN -0.040 nan 8.270 nan 0.000 0.459 184 P HA -0.093 nan 4.420 nan 0.000 0.269 184 P C -0.134 177.189 177.300 0.038 0.000 1.217 184 P CA 0.034 63.150 63.100 0.027 0.000 0.783 184 P CB 0.602 32.310 31.700 0.014 0.000 0.898 185 I N 1.516 122.110 120.570 0.040 0.000 2.357 185 I HA -0.012 4.156 4.170 -0.004 0.000 0.300 185 I C 0.458 176.599 176.117 0.040 0.000 1.159 185 I CA 0.884 62.211 61.300 0.046 0.000 1.339 185 I CB -0.663 37.369 38.000 0.053 0.000 1.458 185 I HN 0.506 nan 8.210 nan 0.000 0.577 186 S N 3.557 119.279 115.700 0.036 0.000 4.419 186 S HA -0.129 4.339 4.470 -0.004 0.000 0.161 186 S C 0.924 175.541 174.600 0.028 0.000 1.008 186 S CA 0.465 58.684 58.200 0.031 0.000 1.336 186 S CB -0.413 62.804 63.200 0.028 0.000 1.536 186 S HN 0.335 nan 8.310 nan 0.000 0.429 187 V N 2.821 122.752 119.914 0.029 0.000 2.594 187 V HA 0.322 4.440 4.120 -0.004 0.000 0.253 187 V C 1.668 177.779 176.094 0.028 0.000 1.069 187 V CA 2.692 65.009 62.300 0.027 0.000 1.082 187 V CB -0.315 31.526 31.823 0.029 0.000 0.680 187 V HN 1.691 nan 8.190 nan 0.000 0.469 188 G N -2.451 106.368 108.800 0.033 0.000 2.227 188 G HA2 -0.085 3.872 3.960 -0.004 0.000 0.168 188 G HA3 -0.085 3.872 3.960 -0.004 0.000 0.168 188 G C 0.539 175.463 174.900 0.040 0.000 1.006 188 G CA 0.135 45.254 45.100 0.032 0.000 0.684 188 G HN 1.034 nan 8.290 nan 0.000 0.489 189 G N 0.188 109.018 108.800 0.050 0.000 2.580 189 G HA2 0.429 4.387 3.960 -0.004 0.000 0.225 189 G HA3 0.429 4.387 3.960 -0.004 0.000 0.225 189 G C 0.664 175.615 174.900 0.085 0.000 1.521 189 G CA 0.825 45.966 45.100 0.069 0.000 1.068 189 G HN 0.323 nan 8.290 nan 0.000 0.564 190 N N -1.956 116.820 118.700 0.126 0.000 2.166 190 N HA 0.106 4.844 4.740 -0.004 0.000 0.222 190 N C 0.394 175.997 175.510 0.155 0.000 1.282 190 N CA -0.291 52.855 53.050 0.159 0.000 0.890 190 N CB 0.776 39.391 38.487 0.214 0.000 1.114 190 N HN 0.284 nan 8.380 nan 0.000 0.494 191 K N 1.804 122.265 120.400 0.102 0.000 2.412 191 K HA 0.079 4.397 4.320 -0.004 0.000 0.281 191 K C 0.354 176.915 176.600 -0.064 0.000 1.027 191 K CA 0.365 56.597 56.287 -0.091 0.000 0.989 191 K CB 0.408 32.829 32.500 -0.131 0.000 0.935 191 K HN 0.170 nan 8.250 nan 0.000 0.475 192 M N 1.664 121.204 119.600 -0.100 0.000 2.279 192 M HA 0.315 4.793 4.480 -0.004 0.000 0.306 192 M C 0.541 176.798 176.300 -0.072 0.000 0.965 192 M CA -0.576 54.696 55.300 -0.046 0.000 1.038 192 M CB 1.381 33.988 32.600 0.012 0.000 1.636 192 M HN 0.593 nan 8.290 nan 0.000 0.574 193 G N 0.695 109.421 108.800 -0.123 0.000 2.368 193 G HA2 0.372 4.330 3.960 -0.004 0.000 0.293 193 G HA3 0.372 4.330 3.960 -0.004 0.000 0.293 193 G C -1.401 173.416 174.900 -0.138 0.000 1.467 193 G CA -0.474 44.559 45.100 -0.111 0.000 0.804 193 G HN 0.161 nan 8.290 nan 0.000 0.535 194 E N -0.934 119.205 120.200 -0.102 0.000 2.876 194 E HA 0.341 4.689 4.350 -0.004 0.000 0.208 194 E C 0.992 177.553 176.600 -0.065 0.000 0.981 194 E CA 0.152 56.501 56.400 -0.087 0.000 1.174 194 E CB 0.526 30.189 29.700 -0.062 0.000 1.047 194 E HN 0.752 nan 8.360 nan 0.000 0.477 195 G N -0.578 108.171 108.800 -0.085 0.000 2.532 195 G HA2 0.576 4.534 3.960 -0.004 0.000 0.291 195 G HA3 0.576 4.534 3.960 -0.004 0.000 0.291 195 G C 0.563 175.396 174.900 -0.113 0.000 1.349 195 G CA 0.061 45.101 45.100 -0.099 0.000 1.038 195 G HN 0.348 nan 8.290 nan 0.000 0.518 196 G N -1.292 107.393 108.800 -0.191 0.000 2.601 196 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.252 196 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.252 196 G C -0.032 174.687 174.900 -0.302 0.000 1.294 196 G CA 0.153 45.084 45.100 -0.282 0.000 0.912 196 G HN 0.886 nan 8.290 nan 0.000 0.574 197 F N 2.773 122.750 119.950 0.046 0.000 2.759 197 F HA 0.543 5.068 4.527 -0.003 0.000 0.322 197 F C 1.416 177.240 175.800 0.041 0.000 1.199 197 F CA 0.635 58.660 58.000 0.040 0.000 1.272 197 F CB 0.249 39.278 39.000 0.049 0.000 1.467 197 F HN 1.022 nan 8.300 nan 0.000 0.561 198 G N -0.523 108.364 108.800 0.145 0.000 2.512 198 G HA2 0.393 4.351 3.960 -0.004 0.000 0.181 198 G HA3 0.393 4.351 3.960 -0.004 0.000 0.181 198 G C -1.815 173.102 174.900 0.029 0.000 1.173 198 G CA -0.563 44.595 45.100 0.097 0.000 0.988 198 G HN -0.078 nan 8.290 nan 0.000 0.485 199 V N -0.088 119.835 119.914 0.015 0.000 2.841 199 V HA 0.695 4.812 4.120 -0.004 0.000 0.310 199 V C -0.496 175.495 176.094 -0.172 0.000 1.090 199 V CA -0.728 61.490 62.300 -0.136 0.000 0.930 199 V CB 1.857 33.538 31.823 -0.238 0.000 1.014 199 V HN 0.747 nan 8.190 nan 0.000 0.425 200 V N 4.223 123.967 119.914 -0.284 0.000 2.357 200 V HA 0.529 4.647 4.120 -0.004 0.000 0.284 200 V C -1.074 174.881 176.094 -0.231 0.000 1.018 200 V CA -0.575 61.651 62.300 -0.124 0.000 0.841 200 V CB 1.086 32.869 31.823 -0.066 0.000 0.991 200 V HN 0.752 nan 8.190 nan 0.000 0.437 201 Y N 2.457 122.803 120.300 0.077 0.000 2.528 201 Y HA 0.560 5.108 4.550 -0.003 0.000 0.335 201 Y C 0.284 176.213 175.900 0.049 0.000 1.093 201 Y CA -1.112 57.038 58.100 0.082 0.000 1.134 201 Y CB 1.463 40.015 38.460 0.154 0.000 1.253 201 Y HN 0.451 nan 8.280 nan 0.000 0.478 202 K N 0.857 121.358 120.400 0.168 0.000 2.172 202 K HA 0.713 5.031 4.320 -0.004 0.000 0.276 202 K C -0.367 176.215 176.600 -0.030 0.000 1.013 202 K CA -0.333 55.953 56.287 -0.002 0.000 0.913 202 K CB 0.744 33.199 32.500 -0.075 0.000 1.055 202 K HN 0.957 nan 8.250 nan 0.000 0.461 203 G N 2.140 110.840 108.800 -0.166 0.000 2.694 203 G HA2 0.445 4.403 3.960 -0.004 0.000 0.290 203 G HA3 0.445 4.403 3.960 -0.004 0.000 0.290 203 G C -2.041 172.687 174.900 -0.287 0.000 1.386 203 G CA -0.624 44.399 45.100 -0.128 0.000 0.872 203 G HN 0.524 nan 8.290 nan 0.000 0.475 204 Y N 0.089 120.307 120.300 -0.137 0.000 2.338 204 Y HA 0.546 5.094 4.550 -0.004 0.000 0.328 204 Y C -0.092 175.742 175.900 -0.110 0.000 0.965 204 Y CA -0.687 57.340 58.100 -0.121 0.000 1.208 204 Y CB 2.403 40.801 38.460 -0.104 0.000 1.132 204 Y HN 0.326 nan 8.280 nan 0.000 0.469 205 V N 2.954 122.862 119.914 -0.009 0.000 2.735 205 V HA 0.310 4.428 4.120 -0.004 0.000 0.310 205 V C -0.322 175.780 176.094 0.014 0.000 1.061 205 V CA -1.450 60.839 62.300 -0.017 0.000 0.913 205 V CB 1.843 33.593 31.823 -0.122 0.000 1.005 205 V HN 0.885 nan 8.190 nan 0.000 0.428 206 N N 3.058 121.776 118.700 0.030 0.000 2.727 206 N HA -0.238 4.500 4.740 -0.004 0.000 0.249 206 N C 0.312 175.834 175.510 0.019 0.000 1.048 206 N CA 1.243 54.301 53.050 0.013 0.000 0.714 206 N CB -1.484 36.989 38.487 -0.023 0.000 0.959 206 N HN 1.038 nan 8.380 nan 0.000 0.544 207 N N -2.686 116.038 118.700 0.040 0.000 2.735 207 N HA -0.212 4.525 4.740 -0.004 0.000 0.248 207 N C -1.267 174.285 175.510 0.070 0.000 1.083 207 N CA 1.455 54.540 53.050 0.058 0.000 0.703 207 N CB -0.966 37.540 38.487 0.032 0.000 1.005 207 N HN 0.487 nan 8.380 nan 0.000 0.550 208 T N -0.982 113.608 114.554 0.061 0.000 3.071 208 T HA 0.291 4.639 4.350 -0.004 0.000 0.311 208 T C -0.077 174.553 174.700 -0.116 0.000 1.042 208 T CA -0.776 61.325 62.100 0.003 0.000 1.028 208 T CB 1.629 70.493 68.868 -0.005 0.000 1.068 208 T HN -0.003 nan 8.240 nan 0.000 0.451 209 T N 2.991 117.378 114.554 -0.279 0.000 2.902 209 T HA 0.450 4.798 4.350 -0.004 0.000 0.301 209 T C 0.705 175.221 174.700 -0.307 0.000 1.012 209 T CA -0.480 61.240 62.100 -0.634 0.000 1.151 209 T CB 0.146 68.469 68.868 -0.909 0.000 0.946 209 T HN 0.702 nan 8.240 nan 0.000 0.542 210 V N -0.409 119.323 119.914 -0.303 0.000 3.126 210 V HA 1.000 5.117 4.120 -0.004 0.000 0.314 210 V C -0.502 175.576 176.094 -0.028 0.000 1.138 210 V CA -1.709 60.541 62.300 -0.084 0.000 1.034 210 V CB 1.807 33.570 31.823 -0.101 0.000 1.075 210 V HN 1.008 nan 8.190 nan 0.000 0.442 211 A N 1.571 124.473 122.820 0.138 0.000 2.303 211 A HA 0.834 5.151 4.320 -0.004 0.000 0.320 211 A C -0.659 177.083 177.584 0.263 0.000 1.192 211 A CA -0.626 51.531 52.037 0.200 0.000 0.821 211 A CB 1.253 20.392 19.000 0.232 0.000 1.188 211 A HN 1.344 nan 8.150 nan 0.000 0.492 212 V N 2.964 123.018 119.914 0.233 0.000 2.384 212 V HA 0.364 4.482 4.120 -0.004 0.000 0.287 212 V C 0.179 176.473 176.094 0.333 0.000 1.020 212 V CA -0.621 61.831 62.300 0.255 0.000 0.850 212 V CB 1.364 33.307 31.823 0.201 0.000 0.987 212 V HN 0.881 nan 8.190 nan 0.000 0.436 213 K N 4.484 125.101 120.400 0.362 0.000 2.264 213 K HA 0.360 4.678 4.320 -0.004 0.000 0.277 213 K C -0.155 176.585 176.600 0.234 0.000 1.067 213 K CA -0.549 55.924 56.287 0.311 0.000 0.900 213 K CB 0.636 33.372 32.500 0.393 0.000 1.124 213 K HN 0.650 nan 8.250 nan 0.000 0.469 214 K N 6.515 127.023 120.400 0.180 0.000 2.267 214 K HA 0.194 4.512 4.320 -0.004 0.000 0.282 214 K C -0.365 176.277 176.600 0.070 0.000 1.078 214 K CA -0.468 55.834 56.287 0.024 0.000 0.903 214 K CB 0.474 32.811 32.500 -0.271 0.000 1.111 214 K HN 0.569 nan 8.250 nan 0.000 0.475 225 E N 1.731 121.904 120.200 -0.045 0.000 2.115 225 E HA 0.205 4.553 4.350 -0.004 0.000 0.282 225 E C -0.290 176.285 176.600 -0.042 0.000 0.987 225 E CA -0.137 56.241 56.400 -0.037 0.000 0.797 225 E CB 1.002 30.688 29.700 -0.023 0.000 1.086 225 E HN 0.114 nan 8.360 nan 0.000 0.397 226 L N 1.686 122.888 121.223 -0.035 0.000 2.906 226 L HA 0.316 4.654 4.340 -0.004 0.000 0.255 226 L C 1.482 178.389 176.870 0.061 0.000 1.166 226 L CA -0.125 54.703 54.840 -0.020 0.000 0.977 226 L CB -0.072 41.954 42.059 -0.054 0.000 1.313 226 L HN 0.261 nan 8.230 nan 0.000 0.549 227 K N 0.478 120.907 120.400 0.049 0.000 2.362 227 K HA -0.124 4.194 4.320 -0.004 0.000 0.200 227 K C 1.893 178.587 176.600 0.157 0.000 1.046 227 K CA 0.988 57.345 56.287 0.116 0.000 0.952 227 K CB 0.180 32.710 32.500 0.050 0.000 0.753 227 K HN 0.580 nan 8.250 nan 0.000 0.466 228 Q N 0.258 120.110 119.800 0.087 0.000 2.079 228 Q HA -0.196 4.141 4.340 -0.004 0.000 0.200 228 Q C 1.598 177.650 176.000 0.087 0.000 0.974 228 Q CA 1.559 57.401 55.803 0.065 0.000 0.840 228 Q CB 0.190 28.947 28.738 0.032 0.000 0.898 228 Q HN 0.318 nan 8.270 nan 0.000 0.430 229 Q N -0.993 118.881 119.800 0.123 0.000 2.378 229 Q HA -0.055 4.283 4.340 -0.004 0.000 0.205 229 Q C 1.341 177.460 176.000 0.198 0.000 0.954 229 Q CA 0.730 56.635 55.803 0.171 0.000 0.901 229 Q CB 0.028 28.917 28.738 0.251 0.000 0.981 229 Q HN 0.380 nan 8.270 nan 0.000 0.483 230 F N 0.920 120.898 119.950 0.048 0.000 2.118 230 F HA -0.123 4.401 4.527 -0.004 0.000 0.293 230 F C 1.195 176.965 175.800 -0.050 0.000 1.102 230 F CA 1.221 59.233 58.000 0.021 0.000 1.247 230 F CB 0.171 39.184 39.000 0.023 0.000 1.017 230 F HN -0.012 nan 8.300 nan 0.000 0.475 231 D N 0.126 120.490 120.400 -0.059 0.000 2.144 231 D HA -0.206 4.432 4.640 -0.004 0.000 0.199 231 D C 2.129 178.316 176.300 -0.188 0.000 0.984 231 D CA 1.130 55.013 54.000 -0.195 0.000 0.834 231 D CB -0.420 40.350 40.800 -0.050 0.000 0.955 231 D HN 0.435 nan 8.370 nan 0.000 0.465 232 Q N 0.333 120.084 119.800 -0.082 0.000 2.002 232 Q HA -0.219 4.119 4.340 -0.004 0.000 0.204 232 Q C 2.097 178.041 176.000 -0.093 0.000 0.988 232 Q CA 1.503 57.275 55.803 -0.052 0.000 0.843 232 Q CB -0.035 28.716 28.738 0.022 0.000 0.908 232 Q HN 0.300 nan 8.270 nan 0.000 0.420 233 E N -0.006 120.141 120.200 -0.089 0.000 2.085 233 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 233 E C 2.045 178.519 176.600 -0.211 0.000 0.994 233 E CA 1.184 57.528 56.400 -0.094 0.000 0.801 233 E CB -0.130 29.562 29.700 -0.013 0.000 0.743 233 E HN 0.415 nan 8.360 nan 0.000 0.453 234 I N 0.906 121.249 120.570 -0.378 0.000 2.163 234 I HA -0.310 3.858 4.170 -0.004 0.000 0.243 234 I C 2.719 178.579 176.117 -0.428 0.000 1.085 234 I CA 1.280 62.268 61.300 -0.519 0.000 1.347 234 I CB -0.264 37.234 38.000 -0.836 0.000 1.044 234 I HN 0.094 nan 8.210 nan 0.000 0.408 235 K N 0.783 120.991 120.400 -0.320 0.000 2.025 235 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 235 K C 2.137 178.642 176.600 -0.159 0.000 1.049 235 K CA 1.373 57.526 56.287 -0.224 0.000 0.933 235 K CB 0.020 32.426 32.500 -0.155 0.000 0.714 235 K HN 0.098 nan 8.250 nan 0.000 0.438 236 V N 1.642 121.473 119.914 -0.137 0.000 2.287 236 V HA -0.298 3.819 4.120 -0.004 0.000 0.248 236 V C 2.485 178.472 176.094 -0.179 0.000 1.053 236 V CA 1.643 63.863 62.300 -0.133 0.000 1.027 236 V CB -0.336 31.401 31.823 -0.144 0.000 0.646 236 V HN 0.416 nan 8.190 nan 0.000 0.447 237 M N -0.454 119.043 119.600 -0.172 0.000 2.254 237 M HA -0.035 4.443 4.480 -0.004 0.000 0.265 237 M C 2.367 178.652 176.300 -0.024 0.000 1.066 237 M CA 1.860 57.093 55.300 -0.112 0.000 1.123 237 M CB -1.404 31.171 32.600 -0.042 0.000 1.388 237 M HN 0.414 nan 8.290 nan 0.000 0.425 238 A N 0.221 122.972 122.820 -0.115 0.000 1.933 238 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 238 A C 2.360 179.985 177.584 0.069 0.000 1.175 238 A CA 1.748 53.773 52.037 -0.020 0.000 0.628 238 A CB -0.518 18.329 19.000 -0.254 0.000 0.814 238 A HN 0.466 nan 8.150 nan 0.000 0.444 239 K N -1.041 119.370 120.400 0.018 0.000 2.116 239 K HA -0.042 4.276 4.320 -0.004 0.000 0.203 239 K C -0.144 176.546 176.600 0.150 0.000 1.052 239 K CA 1.037 57.368 56.287 0.074 0.000 0.952 239 K CB -0.112 32.424 32.500 0.060 0.000 0.729 239 K HN 0.461 nan 8.250 nan 0.000 0.446 240 C N 2.666 122.018 119.300 0.087 0.000 2.379 240 C HA 0.322 4.780 4.460 -0.004 0.000 0.476 240 C C -0.671 174.334 174.990 0.024 0.000 1.068 240 C CA -0.772 58.353 59.018 0.178 0.000 1.406 240 C CB -1.164 26.548 27.740 -0.047 0.000 1.496 240 C HN 0.334 nan 8.230 nan 0.000 0.551 241 Q N 1.485 121.296 119.800 0.019 0.000 2.340 241 Q HA 0.471 4.809 4.340 -0.004 0.000 0.259 241 Q C -0.516 175.327 176.000 -0.261 0.000 0.964 241 Q CA 0.160 55.925 55.803 -0.064 0.000 0.900 241 Q CB 1.381 30.128 28.738 0.014 0.000 1.228 241 Q HN 0.786 nan 8.270 nan 0.000 0.449 242 H N 0.233 119.049 119.070 -0.423 0.000 3.085 242 H HA 0.060 4.614 4.556 -0.004 0.000 0.356 242 H C -0.025 175.141 175.328 -0.269 0.000 1.178 242 H CA -0.404 55.316 56.048 -0.546 0.000 1.214 242 H CB 1.485 30.596 29.762 -1.084 0.000 1.881 242 H HN 0.619 nan 8.280 nan 0.000 0.538 243 E N 2.347 122.080 120.200 -0.777 0.000 2.331 243 E HA -0.160 4.187 4.350 -0.004 0.000 0.199 243 E C -0.175 176.265 176.600 -0.267 0.000 1.008 243 E CA 1.095 57.226 56.400 -0.448 0.000 0.843 243 E CB 0.166 29.607 29.700 -0.432 0.000 0.761 243 E HN 0.633 nan 8.360 nan 0.000 0.507 244 N N -0.482 118.115 118.700 -0.173 0.000 2.234 244 N HA 0.206 4.944 4.740 -0.004 0.000 0.227 244 N C -0.898 174.695 175.510 0.138 0.000 1.151 244 N CA -0.173 52.915 53.050 0.063 0.000 0.865 244 N CB 0.801 39.377 38.487 0.149 0.000 1.066 244 N HN -0.057 nan 8.380 nan 0.000 0.515 245 L N 0.721 122.020 121.223 0.127 0.000 2.354 245 L HA 0.546 4.884 4.340 -0.004 0.000 0.269 245 L C 0.236 177.202 176.870 0.159 0.000 1.005 245 L CA -1.541 53.425 54.840 0.210 0.000 0.819 245 L CB 1.716 43.919 42.059 0.239 0.000 1.311 245 L HN -0.130 nan 8.230 nan 0.000 0.423 246 V N -0.871 119.169 119.914 0.210 0.000 2.673 246 V HA 0.165 4.283 4.120 -0.004 0.000 0.303 246 V C 0.171 176.410 176.094 0.242 0.000 1.046 246 V CA -0.265 62.139 62.300 0.174 0.000 1.126 246 V CB 0.777 32.667 31.823 0.113 0.000 0.934 246 V HN 0.864 nan 8.190 nan 0.000 0.487 247 E N 2.988 123.307 120.200 0.198 0.000 2.259 247 E HA 0.354 4.702 4.350 -0.004 0.000 0.281 247 E C -0.671 176.100 176.600 0.286 0.000 1.037 247 E CA -0.786 55.730 56.400 0.192 0.000 0.854 247 E CB 1.527 31.292 29.700 0.108 0.000 1.051 247 E HN 0.781 nan 8.360 nan 0.000 0.409 248 L N 5.366 126.757 121.223 0.280 0.000 2.360 248 L HA 0.093 4.430 4.340 -0.004 0.000 0.276 248 L C 0.299 177.351 176.870 0.304 0.000 1.121 248 L CA 0.568 55.540 54.840 0.220 0.000 0.845 248 L CB 0.601 42.775 42.059 0.192 0.000 1.143 248 L HN 0.745 nan 8.230 nan 0.000 0.452 249 L N 4.197 125.568 121.223 0.246 0.000 2.316 249 L HA 0.440 4.778 4.340 -0.004 0.000 0.207 249 L C 1.027 178.201 176.870 0.506 0.000 1.070 249 L CA 0.608 55.635 54.840 0.313 0.000 0.820 249 L CB -0.040 42.188 42.059 0.282 0.000 0.992 249 L HN 0.864 nan 8.230 nan 0.000 0.466 250 G N -0.781 108.327 108.800 0.513 0.000 2.335 250 G HA2 0.343 4.301 3.960 -0.004 0.000 0.291 250 G HA3 0.343 4.301 3.960 -0.004 0.000 0.291 250 G C -1.866 173.359 174.900 0.542 0.000 1.261 250 G CA -0.187 45.233 45.100 0.534 0.000 0.871 250 G HN -0.014 nan 8.290 nan 0.000 0.491 251 F N -2.222 118.003 119.950 0.458 0.000 2.858 251 F HA 0.885 5.410 4.527 -0.004 0.000 0.319 251 F C -0.616 175.466 175.800 0.471 0.000 1.166 251 F CA -0.848 57.392 58.000 0.400 0.000 0.899 251 F CB 1.483 40.649 39.000 0.277 0.000 1.332 251 F HN 1.033 nan 8.300 nan 0.000 0.461 252 S N 0.117 116.197 115.700 0.634 0.000 2.566 252 S HA 0.658 5.125 4.470 -0.004 0.000 0.273 252 S C -1.289 173.492 174.600 0.302 0.000 1.157 252 S CA -0.019 58.428 58.200 0.412 0.000 0.938 252 S CB 1.415 64.807 63.200 0.319 0.000 1.087 252 S HN 1.488 nan 8.310 nan 0.000 0.474 253 S N 3.376 119.215 115.700 0.231 0.000 2.128 253 S HA 0.505 4.973 4.470 -0.004 0.000 0.157 253 S C -0.647 173.971 174.600 0.030 0.000 1.650 253 S CA -0.699 57.524 58.200 0.039 0.000 1.269 253 S CB 0.319 63.561 63.200 0.069 0.000 1.227 253 S HN 0.599 nan 8.310 nan 0.000 0.405 254 D N 2.064 122.472 120.400 0.013 0.000 3.208 254 D HA 0.265 4.903 4.640 -0.004 0.000 0.193 254 D C 1.257 177.392 176.300 -0.273 0.000 1.283 254 D CA -0.151 53.814 54.000 -0.059 0.000 1.473 254 D CB -0.945 39.868 40.800 0.021 0.000 1.040 254 D HN 0.481 nan 8.370 nan 0.000 0.173 255 G N 1.203 109.605 108.800 -0.663 0.000 2.800 255 G HA2 0.058 4.016 3.960 -0.004 0.000 0.268 255 G HA3 0.058 4.016 3.960 -0.004 0.000 0.268 255 G C 0.326 174.666 174.900 -0.934 0.000 0.707 255 G CA 1.181 45.566 45.100 -1.192 0.000 2.070 255 G HN 0.445 nan 8.290 nan 0.000 0.579 256 D N -0.498 119.642 120.400 -0.434 0.000 2.382 256 D HA -0.179 4.458 4.640 -0.004 0.000 0.163 256 D C -0.163 176.029 176.300 -0.179 0.000 1.469 256 D CA 2.066 55.915 54.000 -0.251 0.000 1.338 256 D CB -1.006 39.670 40.800 -0.205 0.000 1.241 256 D HN 0.419 nan 8.370 nan 0.000 0.441 257 D N 0.645 120.944 120.400 -0.168 0.000 2.381 257 D HA 0.366 5.004 4.640 -0.004 0.000 0.235 257 D C 0.325 176.644 176.300 0.031 0.000 1.068 257 D CA -0.457 53.544 54.000 0.001 0.000 0.832 257 D CB 1.020 41.906 40.800 0.144 0.000 1.101 257 D HN 0.265 nan 8.370 nan 0.000 0.515 258 L N 1.429 122.594 121.223 -0.096 0.000 2.426 258 L HA 0.336 4.674 4.340 -0.004 0.000 0.271 258 L C 0.037 176.900 176.870 -0.010 0.000 1.169 258 L CA -0.211 54.498 54.840 -0.219 0.000 0.836 258 L CB 0.554 42.289 42.059 -0.539 0.000 1.112 258 L HN 0.298 nan 8.230 nan 0.000 0.465 259 C N 3.590 122.963 119.300 0.121 0.000 2.797 259 C HA 0.692 5.150 4.460 -0.004 0.000 0.306 259 C C -0.162 175.072 174.990 0.406 0.000 1.207 259 C CA -0.839 58.321 59.018 0.238 0.000 1.507 259 C CB 1.722 29.576 27.740 0.190 0.000 2.028 259 C HN 0.597 nan 8.230 nan 0.000 0.475 260 L N 2.001 123.408 121.223 0.306 0.000 2.354 260 L HA 0.852 5.190 4.340 -0.004 0.000 0.269 260 L C -0.777 176.092 176.870 -0.001 0.000 1.005 260 L CA -0.519 54.417 54.840 0.160 0.000 0.819 260 L CB 1.785 43.877 42.059 0.055 0.000 1.311 260 L HN 0.385 nan 8.230 nan 0.000 0.423 261 V N 2.113 121.931 119.914 -0.160 0.000 2.531 261 V HA 0.499 4.617 4.120 -0.004 0.000 0.301 261 V C -1.074 174.915 176.094 -0.175 0.000 1.034 261 V CA -0.700 61.547 62.300 -0.088 0.000 0.865 261 V CB 1.429 33.195 31.823 -0.094 0.000 0.995 261 V HN 0.473 nan 8.190 nan 0.000 0.424 262 Y N 1.838 122.211 120.300 0.122 0.000 2.598 262 Y HA 0.623 5.171 4.550 -0.003 0.000 0.340 262 Y C 0.263 176.222 175.900 0.099 0.000 1.038 262 Y CA -1.394 56.784 58.100 0.128 0.000 1.100 262 Y CB 1.645 40.173 38.460 0.114 0.000 1.281 262 Y HN 0.335 nan 8.280 nan 0.000 0.488 263 V N 2.020 122.096 119.914 0.269 0.000 2.673 263 V HA -0.170 3.948 4.120 -0.004 0.000 0.303 263 V C -0.366 175.828 176.094 0.166 0.000 1.046 263 V CA -0.003 62.399 62.300 0.170 0.000 1.126 263 V CB -0.239 31.651 31.823 0.111 0.000 0.934 263 V HN 0.671 nan 8.190 nan 0.000 0.487 264 Y N 6.136 126.437 120.300 0.002 0.000 2.319 264 Y HA 0.387 4.935 4.550 -0.003 0.000 0.328 264 Y C 0.233 176.099 175.900 -0.057 0.000 1.133 264 Y CA -0.733 57.343 58.100 -0.041 0.000 1.265 264 Y CB 0.875 39.280 38.460 -0.092 0.000 1.218 264 Y HN 0.477 nan 8.280 nan 0.000 0.508 265 M N 9.239 128.410 119.600 -0.716 0.000 2.055 265 M HA 0.235 4.712 4.480 -0.004 0.000 0.346 265 M C -2.114 173.616 176.300 -0.950 0.000 1.074 265 M CA -2.697 52.222 55.300 -0.634 0.000 1.009 265 M CB 0.687 33.074 32.600 -0.356 0.000 1.423 265 M HN 0.503 nan 8.290 nan 0.000 0.410 266 P HA -0.040 nan 4.420 nan 0.000 0.221 266 P C 0.668 177.770 177.300 -0.331 0.000 1.150 266 P CA 1.165 63.943 63.100 -0.537 0.000 0.800 266 P CB 0.310 31.898 31.700 -0.186 0.000 0.787 267 N N -0.469 118.003 118.700 -0.380 0.000 2.314 267 N HA 0.089 4.826 4.740 -0.004 0.000 0.200 267 N C 1.261 176.661 175.510 -0.184 0.000 1.135 267 N CA 0.865 53.729 53.050 -0.310 0.000 0.835 267 N CB 0.042 38.151 38.487 -0.629 0.000 0.989 267 N HN 0.093 nan 8.380 nan 0.000 0.478 268 G N 1.156 109.824 108.800 -0.219 0.000 2.574 268 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.282 268 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.282 268 G C -0.002 174.832 174.900 -0.110 0.000 1.257 268 G CA 0.344 45.355 45.100 -0.149 0.000 0.956 268 G HN 0.496 nan 8.290 nan 0.000 0.560 269 S N -0.678 114.983 115.700 -0.066 0.000 2.617 269 S HA 0.580 5.047 4.470 -0.004 0.000 0.283 269 S C 1.302 175.896 174.600 -0.011 0.000 1.189 269 S CA 0.248 58.417 58.200 -0.052 0.000 1.036 269 S CB 1.875 65.041 63.200 -0.057 0.000 1.014 269 S HN 1.812 nan 8.310 nan 0.000 0.522 270 L N 2.279 123.498 121.223 -0.007 0.000 2.042 270 L HA 0.003 4.341 4.340 -0.004 0.000 0.210 270 L C 2.115 178.998 176.870 0.021 0.000 1.076 270 L CA 1.776 56.627 54.840 0.018 0.000 0.749 270 L CB -1.159 40.906 42.059 0.010 0.000 0.893 270 L HN 0.887 nan 8.230 nan 0.000 0.432 271 L N -0.256 120.972 121.223 0.010 0.000 1.978 271 L HA -0.297 4.041 4.340 -0.004 0.000 0.218 271 L C 2.094 178.981 176.870 0.027 0.000 1.075 271 L CA 2.405 57.260 54.840 0.024 0.000 0.767 271 L CB -0.950 41.119 42.059 0.017 0.000 0.890 271 L HN 0.348 nan 8.230 nan 0.000 0.434 272 D N -1.059 119.353 120.400 0.019 0.000 2.144 272 D HA -0.123 4.515 4.640 -0.004 0.000 0.200 272 D C 2.315 178.637 176.300 0.038 0.000 0.978 272 D CA 0.766 54.780 54.000 0.024 0.000 0.833 272 D CB -0.174 40.635 40.800 0.014 0.000 0.961 272 D HN 0.276 nan 8.370 nan 0.000 0.470 273 R N 0.400 120.930 120.500 0.049 0.000 2.092 273 R HA 0.011 4.349 4.340 -0.004 0.000 0.231 273 R C 2.545 178.875 176.300 0.050 0.000 1.119 273 R CA 0.286 56.428 56.100 0.070 0.000 0.970 273 R CB -0.925 29.447 30.300 0.119 0.000 0.864 273 R HN 0.309 nan 8.270 nan 0.000 0.440 274 L N 1.060 122.309 121.223 0.043 0.000 2.083 274 L HA -0.141 4.197 4.340 -0.004 0.000 0.209 274 L C 2.308 179.201 176.870 0.038 0.000 1.083 274 L CA 1.658 56.521 54.840 0.039 0.000 0.752 274 L CB -0.523 41.559 42.059 0.039 0.000 0.899 274 L HN 0.231 nan 8.230 nan 0.000 0.433 275 S N -1.985 113.737 115.700 0.037 0.000 2.561 275 S HA -0.104 4.364 4.470 -0.004 0.000 0.225 275 S C 1.154 175.774 174.600 0.033 0.000 0.977 275 S CA 0.200 58.421 58.200 0.034 0.000 0.926 275 S CB -0.696 62.524 63.200 0.033 0.000 0.769 275 S HN 0.487 nan 8.310 nan 0.000 0.533 276 C N 0.780 120.102 119.300 0.036 0.000 4.350 276 C HA -0.135 4.323 4.460 -0.004 0.000 0.302 276 C C 0.357 175.368 174.990 0.036 0.000 1.390 276 C CA -0.063 58.978 59.018 0.037 0.000 2.016 276 C CB -3.061 24.698 27.740 0.031 0.000 1.271 276 C HN 0.832 nan 8.230 nan 0.000 0.760 277 L N 1.799 123.044 121.223 0.036 0.000 2.499 277 L HA 0.341 4.679 4.340 -0.004 0.000 0.273 277 L C 0.966 177.857 176.870 0.034 0.000 1.195 277 L CA 1.496 56.355 54.840 0.032 0.000 0.882 277 L CB 0.235 42.311 42.059 0.028 0.000 1.133 277 L HN 0.471 nan 8.230 nan 0.000 0.483 278 D N 3.638 124.056 120.400 0.031 0.000 3.041 278 D HA -0.196 4.442 4.640 -0.004 0.000 0.220 278 D C 0.930 177.250 176.300 0.034 0.000 1.157 278 D CA 1.247 55.267 54.000 0.032 0.000 0.876 278 D CB -1.457 39.363 40.800 0.034 0.000 1.107 278 D HN 1.283 nan 8.370 nan 0.000 0.422 279 G N -0.866 107.954 108.800 0.033 0.000 2.157 279 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.239 279 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.239 279 G C 0.476 175.399 174.900 0.038 0.000 0.982 279 G CA 0.998 46.117 45.100 0.032 0.000 0.650 279 G HN 1.054 nan 8.290 nan 0.000 0.527 280 T N 0.664 115.245 114.554 0.046 0.000 2.932 280 T HA 0.501 4.849 4.350 -0.004 0.000 0.312 280 T C -1.561 173.167 174.700 0.047 0.000 1.071 280 T CA -0.415 61.720 62.100 0.058 0.000 1.128 280 T CB 1.543 70.459 68.868 0.080 0.000 0.984 280 T HN 0.278 nan 8.240 nan 0.000 0.549 281 P HA 0.283 nan 4.420 nan 0.000 0.271 281 P C -2.506 174.800 177.300 0.009 0.000 1.216 281 P CA -1.523 61.591 63.100 0.023 0.000 0.776 281 P CB -0.640 31.070 31.700 0.016 0.000 0.881 282 P HA 0.076 nan 4.420 nan 0.000 0.266 282 P C -0.003 177.281 177.300 -0.026 0.000 1.195 282 P CA 0.285 63.387 63.100 0.003 0.000 0.768 282 P CB 0.325 32.033 31.700 0.014 0.000 0.838 283 L N 1.699 122.898 121.223 -0.039 0.000 2.416 283 L HA 0.114 4.452 4.340 -0.004 0.000 0.272 283 L C 1.358 178.213 176.870 -0.025 0.000 1.161 283 L CA -0.195 54.588 54.840 -0.094 0.000 0.845 283 L CB 0.137 42.132 42.059 -0.106 0.000 1.119 283 L HN 0.480 nan 8.230 nan 0.000 0.464 284 S N 2.469 118.148 115.700 -0.036 0.000 2.600 284 S HA -0.009 4.459 4.470 -0.004 0.000 0.265 284 S C 0.888 175.561 174.600 0.121 0.000 1.325 284 S CA -0.662 57.572 58.200 0.057 0.000 1.002 284 S CB 0.702 63.931 63.200 0.050 0.000 0.921 284 S HN 0.866 nan 8.310 nan 0.000 0.554 285 W N 1.734 123.039 121.300 0.008 0.000 2.363 285 W HA -0.235 4.423 4.660 -0.003 0.000 0.296 285 W C 1.890 178.424 176.519 0.025 0.000 1.212 285 W CA 1.972 59.325 57.345 0.013 0.000 1.260 285 W CB -0.595 28.879 29.460 0.024 0.000 1.131 285 W HN 1.085 nan 8.180 nan 0.000 0.530 286 H N 0.293 119.343 119.070 -0.033 0.000 2.319 286 H HA -0.225 4.330 4.556 -0.003 0.000 0.299 286 H C 2.189 177.388 175.328 -0.214 0.000 1.092 286 H CA 2.996 58.962 56.048 -0.135 0.000 1.302 286 H CB -0.496 29.248 29.762 -0.030 0.000 1.373 286 H HN 0.034 nan 8.280 nan 0.000 0.497 287 M N -0.206 119.307 119.600 -0.144 0.000 2.254 287 M HA -0.001 4.477 4.480 -0.004 0.000 0.265 287 M C 2.157 178.307 176.300 -0.251 0.000 1.066 287 M CA 1.151 56.329 55.300 -0.203 0.000 1.123 287 M CB 0.062 32.544 32.600 -0.196 0.000 1.388 287 M HN 0.159 nan 8.290 nan 0.000 0.425 288 R N -1.439 118.892 120.500 -0.282 0.000 2.096 288 R HA -0.149 4.189 4.340 -0.004 0.000 0.235 288 R C 2.231 178.267 176.300 -0.440 0.000 1.127 288 R CA 1.668 57.582 56.100 -0.310 0.000 0.968 288 R CB -0.942 29.208 30.300 -0.250 0.000 0.861 288 R HN 0.403 nan 8.270 nan 0.000 0.440 289 C N 0.661 119.564 119.300 -0.662 0.000 2.425 289 C HA -0.058 4.399 4.460 -0.004 0.000 0.277 289 C C 2.337 177.131 174.990 -0.326 0.000 1.280 289 C CA 0.630 59.306 59.018 -0.570 0.000 1.744 289 C CB -0.557 26.786 27.740 -0.663 0.000 1.989 289 C HN 0.451 nan 8.230 nan 0.000 0.491 290 K N 0.577 120.794 120.400 -0.305 0.000 2.097 290 K HA -0.010 4.308 4.320 -0.004 0.000 0.205 290 K C 1.725 178.261 176.600 -0.107 0.000 1.050 290 K CA 1.140 57.313 56.287 -0.188 0.000 0.938 290 K CB -0.180 32.215 32.500 -0.175 0.000 0.718 290 K HN 0.481 nan 8.250 nan 0.000 0.442 291 I N 0.903 121.410 120.570 -0.105 0.000 2.252 291 I HA -0.269 3.899 4.170 -0.004 0.000 0.245 291 I C 2.441 178.554 176.117 -0.006 0.000 1.102 291 I CA 1.063 62.340 61.300 -0.039 0.000 1.385 291 I CB -0.263 37.718 38.000 -0.031 0.000 1.064 291 I HN 0.139 nan 8.210 nan 0.000 0.414 292 A N 0.129 122.929 122.820 -0.033 0.000 1.877 292 A HA -0.263 4.055 4.320 -0.004 0.000 0.216 292 A C 2.239 179.904 177.584 0.134 0.000 1.186 292 A CA 1.613 53.695 52.037 0.074 0.000 0.620 292 A CB -0.660 18.322 19.000 -0.029 0.000 0.822 292 A HN 0.449 nan 8.150 nan 0.000 0.443 293 Q N -0.708 119.105 119.800 0.022 0.000 2.002 293 Q HA -0.131 4.207 4.340 -0.004 0.000 0.204 293 Q C 2.288 178.292 176.000 0.007 0.000 0.988 293 Q CA 1.394 57.203 55.803 0.010 0.000 0.843 293 Q CB -0.661 28.058 28.738 -0.032 0.000 0.908 293 Q HN 0.668 nan 8.270 nan 0.000 0.420 294 G N 0.964 109.763 108.800 -0.001 0.000 2.574 294 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.220 294 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.220 294 G C 1.521 176.424 174.900 0.005 0.000 1.173 294 G CA 1.386 46.489 45.100 0.005 0.000 0.772 294 G HN 0.468 nan 8.290 nan 0.000 0.585 295 A N 0.992 123.822 122.820 0.016 0.000 1.902 295 A HA 0.236 4.553 4.320 -0.004 0.000 0.217 295 A C 2.860 180.309 177.584 -0.225 0.000 1.181 295 A CA 2.497 54.518 52.037 -0.026 0.000 0.623 295 A CB -0.853 18.229 19.000 0.137 0.000 0.818 295 A HN 0.985 nan 8.150 nan 0.000 0.443 296 A N 0.360 123.034 122.820 -0.242 0.000 1.902 296 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 296 A C 1.908 179.354 177.584 -0.231 0.000 1.181 296 A CA 1.880 53.678 52.037 -0.399 0.000 0.623 296 A CB -0.683 18.216 19.000 -0.168 0.000 0.818 296 A HN 0.547 nan 8.150 nan 0.000 0.443 297 N N 0.267 118.914 118.700 -0.088 0.000 2.104 297 N HA -0.124 4.614 4.740 -0.004 0.000 0.190 297 N C 1.795 177.286 175.510 -0.032 0.000 1.024 297 N CA 1.588 54.635 53.050 -0.005 0.000 0.853 297 N CB -0.877 37.675 38.487 0.108 0.000 1.008 297 N HN 0.488 nan 8.380 nan 0.000 0.424 298 G N 0.909 109.698 108.800 -0.019 0.000 2.408 298 G HA2 -0.117 3.840 3.960 -0.004 0.000 0.217 298 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.217 298 G C 1.631 176.479 174.900 -0.086 0.000 1.150 298 G CA 0.296 45.387 45.100 -0.014 0.000 0.776 298 G HN 0.273 nan 8.290 nan 0.000 0.542 299 I N 0.822 121.261 120.570 -0.219 0.000 2.252 299 I HA -0.152 4.016 4.170 -0.004 0.000 0.245 299 I C 2.575 178.461 176.117 -0.386 0.000 1.102 299 I CA 1.192 62.279 61.300 -0.356 0.000 1.385 299 I CB -0.296 37.370 38.000 -0.557 0.000 1.064 299 I HN 0.162 nan 8.210 nan 0.000 0.414 300 N N 1.467 120.002 118.700 -0.274 0.000 2.061 300 N HA -0.291 4.446 4.740 -0.004 0.000 0.193 300 N C 1.878 177.313 175.510 -0.124 0.000 1.030 300 N CA 1.663 54.606 53.050 -0.177 0.000 0.856 300 N CB -0.385 38.037 38.487 -0.108 0.000 1.023 300 N HN 0.280 nan 8.380 nan 0.000 0.424 301 F N 0.784 120.557 119.950 -0.295 0.000 2.126 301 F HA -0.093 4.432 4.527 -0.004 0.000 0.299 301 F C 1.914 177.627 175.800 -0.144 0.000 1.096 301 F CA 1.265 59.081 58.000 -0.307 0.000 1.255 301 F CB -0.307 38.293 39.000 -0.668 0.000 0.997 301 F HN 0.085 nan 8.300 nan 0.000 0.479 302 L N -0.547 120.681 121.223 0.007 0.000 1.989 302 L HA -0.309 4.029 4.340 -0.004 0.000 0.211 302 L C 2.584 179.499 176.870 0.075 0.000 1.071 302 L CA 2.042 56.924 54.840 0.070 0.000 0.749 302 L CB -1.167 41.001 42.059 0.183 0.000 0.890 302 L HN 0.257 nan 8.230 nan 0.000 0.431 303 H N -0.683 118.328 119.070 -0.099 0.000 2.353 303 H HA -0.173 4.381 4.556 -0.003 0.000 0.300 303 H C 2.192 177.332 175.328 -0.313 0.000 1.090 303 H CA 1.066 57.019 56.048 -0.159 0.000 1.327 303 H CB 0.173 29.863 29.762 -0.121 0.000 1.383 303 H HN 0.397 nan 8.280 nan 0.000 0.508 304 E N 0.471 120.562 120.200 -0.183 0.000 2.209 304 E HA -0.124 4.224 4.350 -0.004 0.000 0.196 304 E C 1.021 177.408 176.600 -0.356 0.000 0.993 304 E CA 0.638 56.862 56.400 -0.294 0.000 0.819 304 E CB 0.104 29.649 29.700 -0.259 0.000 0.745 304 E HN 0.469 nan 8.360 nan 0.000 0.477 305 N N 0.040 118.542 118.700 -0.329 0.000 2.251 305 N HA 0.009 4.747 4.740 -0.004 0.000 0.217 305 N C -0.917 174.598 175.510 0.009 0.000 1.124 305 N CA 0.092 53.055 53.050 -0.146 0.000 0.843 305 N CB 0.503 38.812 38.487 -0.296 0.000 1.024 305 N HN 0.173 nan 8.380 nan 0.000 0.501 306 H N -0.444 118.537 119.070 -0.148 0.000 2.819 306 H HA -0.144 4.410 4.556 -0.003 0.000 0.315 306 H C -0.868 174.243 175.328 -0.362 0.000 1.242 306 H CA 0.751 56.674 56.048 -0.208 0.000 1.157 306 H CB -2.266 27.361 29.762 -0.224 0.000 1.451 306 H HN 0.446 nan 8.280 nan 0.000 0.430 307 H N -0.837 118.258 119.070 0.042 0.000 2.538 307 H HA 0.580 5.134 4.556 -0.004 0.000 0.353 307 H C -0.073 175.341 175.328 0.144 0.000 1.109 307 H CA -0.878 55.217 56.048 0.078 0.000 1.192 307 H CB 1.215 31.018 29.762 0.068 0.000 1.555 307 H HN 0.140 nan 8.280 nan 0.000 0.518 308 I N 2.312 123.024 120.570 0.237 0.000 2.377 308 I HA 0.055 4.223 4.170 -0.004 0.000 0.293 308 I C 1.448 177.732 176.117 0.278 0.000 0.987 308 I CA -0.223 61.219 61.300 0.236 0.000 1.185 308 I CB 1.213 39.277 38.000 0.106 0.000 1.341 308 I HN 0.754 nan 8.210 nan 0.000 0.455 309 H N 6.545 125.753 119.070 0.230 0.000 2.333 309 H HA -0.027 4.527 4.556 -0.003 0.000 0.302 309 H C 0.767 176.153 175.328 0.097 0.000 1.075 309 H CA 1.738 57.888 56.048 0.170 0.000 1.348 309 H CB 0.465 30.283 29.762 0.094 0.000 1.393 309 H HN 0.588 nan 8.280 nan 0.000 0.509 310 R N -0.734 119.897 120.500 0.218 0.000 3.590 310 R HA -0.153 4.184 4.340 -0.004 0.000 0.463 310 R C -0.452 175.935 176.300 0.145 0.000 0.657 310 R CA 1.225 57.403 56.100 0.130 0.000 1.512 310 R CB -1.818 28.513 30.300 0.051 0.000 2.154 310 R HN 0.394 nan 8.270 nan 0.000 0.409 311 D N 0.567 121.143 120.400 0.293 0.000 2.945 311 D HA 0.235 4.873 4.640 -0.004 0.000 0.340 311 D C -0.480 175.904 176.300 0.140 0.000 1.240 311 D CA -0.286 53.827 54.000 0.187 0.000 0.749 311 D CB 0.182 41.012 40.800 0.050 0.000 1.217 311 D HN -0.000 nan 8.370 nan 0.000 0.514 312 I N 2.684 123.269 120.570 0.025 0.000 2.505 312 I HA 0.131 4.299 4.170 -0.004 0.000 0.287 312 I C 0.722 176.665 176.117 -0.290 0.000 1.104 312 I CA 0.460 61.632 61.300 -0.213 0.000 1.387 312 I CB -0.156 37.792 38.000 -0.087 0.000 1.404 312 I HN 0.216 nan 8.210 nan 0.000 0.528 313 K N 2.550 122.692 120.400 -0.430 0.000 2.579 313 K HA 0.361 4.679 4.320 -0.004 0.000 0.284 313 K C 0.404 176.784 176.600 -0.367 0.000 0.990 313 K CA -0.639 55.184 56.287 -0.773 0.000 0.880 313 K CB 1.057 32.758 32.500 -1.332 0.000 1.488 313 K HN 0.263 nan 8.250 nan 0.000 0.425 314 S N -0.057 115.508 115.700 -0.225 0.000 2.423 314 S HA -0.116 4.352 4.470 -0.004 0.000 0.231 314 S C 1.994 176.543 174.600 -0.085 0.000 1.014 314 S CA 0.844 59.001 58.200 -0.073 0.000 0.965 314 S CB -0.492 62.724 63.200 0.026 0.000 0.785 314 S HN 0.665 nan 8.310 nan 0.000 0.495 315 A N 2.333 125.087 122.820 -0.110 0.000 2.070 315 A HA 0.001 4.319 4.320 -0.004 0.000 0.220 315 A C 1.810 179.317 177.584 -0.129 0.000 1.159 315 A CA 1.364 53.343 52.037 -0.097 0.000 0.656 315 A CB -0.563 18.387 19.000 -0.083 0.000 0.800 315 A HN 0.559 nan 8.150 nan 0.000 0.453 316 N N -0.600 117.998 118.700 -0.171 0.000 2.270 316 N HA 0.208 4.946 4.740 -0.004 0.000 0.198 316 N C -0.432 174.971 175.510 -0.178 0.000 1.117 316 N CA 0.220 53.161 53.050 -0.181 0.000 0.845 316 N CB 0.221 38.594 38.487 -0.191 0.000 0.980 316 N HN 0.445 nan 8.380 nan 0.000 0.486 317 I N 1.687 122.176 120.570 -0.135 0.000 2.307 317 I HA 0.214 4.381 4.170 -0.004 0.000 0.287 317 I C -0.129 175.940 176.117 -0.080 0.000 1.054 317 I CA -0.326 60.916 61.300 -0.097 0.000 1.218 317 I CB 0.901 38.868 38.000 -0.054 0.000 1.398 317 I HN -0.259 nan 8.210 nan 0.000 0.475 318 L N 6.718 127.884 121.223 -0.094 0.000 2.379 318 L HA 0.564 4.902 4.340 -0.004 0.000 0.269 318 L C -0.477 176.335 176.870 -0.097 0.000 1.084 318 L CA -0.782 53.993 54.840 -0.108 0.000 0.802 318 L CB 1.314 43.289 42.059 -0.139 0.000 1.175 318 L HN 0.430 nan 8.230 nan 0.000 0.448 319 L N 1.553 122.698 121.223 -0.130 0.000 2.381 319 L HA 0.348 4.686 4.340 -0.004 0.000 0.274 319 L C -0.476 176.233 176.870 -0.269 0.000 0.988 319 L CA -0.840 53.914 54.840 -0.143 0.000 0.824 319 L CB 1.807 43.829 42.059 -0.062 0.000 1.263 319 L HN 0.614 nan 8.230 nan 0.000 0.410 320 D N 1.025 121.279 120.400 -0.244 0.000 2.469 320 D HA 0.067 4.705 4.640 -0.004 0.000 0.278 320 D C 0.791 176.869 176.300 -0.371 0.000 1.231 320 D CA -0.362 53.477 54.000 -0.268 0.000 1.075 320 D CB 0.632 41.334 40.800 -0.163 0.000 1.121 320 D HN 0.426 nan 8.370 nan 0.000 0.571 321 E N -0.759 119.280 120.200 -0.267 0.000 2.171 321 E HA -0.101 4.247 4.350 -0.004 0.000 0.197 321 E C 1.682 178.151 176.600 -0.219 0.000 0.997 321 E CA 2.076 58.330 56.400 -0.243 0.000 0.810 321 E CB -0.422 29.210 29.700 -0.114 0.000 0.738 321 E HN 0.530 nan 8.360 nan 0.000 0.467 322 A N -0.668 122.074 122.820 -0.130 0.000 2.251 322 A HA 0.152 4.470 4.320 -0.004 0.000 0.209 322 A C 0.061 177.736 177.584 0.153 0.000 1.187 322 A CA -0.153 51.892 52.037 0.013 0.000 0.823 322 A CB -0.460 18.548 19.000 0.013 0.000 0.846 322 A HN 0.328 nan 8.150 nan 0.000 0.486 323 F N -0.659 119.266 119.950 -0.040 0.000 3.080 323 F HA -0.176 4.349 4.527 -0.002 0.000 0.292 323 F C 0.363 176.132 175.800 -0.051 0.000 0.891 323 F CA 0.740 58.713 58.000 -0.046 0.000 1.086 323 F CB -2.504 36.474 39.000 -0.037 0.000 1.095 323 F HN 0.065 nan 8.300 nan 0.000 0.633 324 T N 1.064 115.640 114.554 0.035 0.000 2.794 324 T HA 0.598 4.946 4.350 -0.004 0.000 0.296 324 T C 0.635 175.331 174.700 -0.008 0.000 0.949 324 T CA 0.152 62.256 62.100 0.006 0.000 1.101 324 T CB 1.086 69.935 68.868 -0.031 0.000 0.905 324 T HN 0.544 nan 8.240 nan 0.000 0.516 325 A N 3.906 126.729 122.820 0.004 0.000 2.540 325 A HA 0.371 4.688 4.320 -0.004 0.000 0.239 325 A C 0.394 177.970 177.584 -0.014 0.000 1.061 325 A CA 0.063 52.099 52.037 -0.002 0.000 0.758 325 A CB 0.027 19.033 19.000 0.010 0.000 0.991 325 A HN 0.687 nan 8.150 nan 0.000 0.502 326 K N 2.824 123.209 120.400 -0.025 0.000 2.675 326 K HA 0.322 4.640 4.320 -0.004 0.000 0.224 326 K C -0.662 175.922 176.600 -0.026 0.000 1.003 326 K CA -0.309 55.970 56.287 -0.014 0.000 1.034 326 K CB 0.662 33.142 32.500 -0.033 0.000 1.218 326 K HN 0.617 nan 8.250 nan 0.000 0.507 327 I N 2.601 123.168 120.570 -0.005 0.000 2.752 327 I HA -0.021 4.147 4.170 -0.004 0.000 0.289 327 I C 0.607 176.663 176.117 -0.101 0.000 1.197 327 I CA 0.765 62.021 61.300 -0.073 0.000 1.432 327 I CB -0.304 37.676 38.000 -0.034 0.000 1.359 327 I HN 0.580 nan 8.210 nan 0.000 0.571 328 S N 3.963 119.490 115.700 -0.289 0.000 2.811 328 S HA 0.464 4.932 4.470 -0.004 0.000 0.311 328 S C -0.665 173.570 174.600 -0.608 0.000 1.152 328 S CA -0.921 57.012 58.200 -0.445 0.000 0.864 328 S CB 1.873 64.916 63.200 -0.260 0.000 1.226 328 S HN 0.642 nan 8.310 nan 0.000 0.541 329 D N -0.172 119.901 120.400 -0.545 0.000 3.908 329 D HA -0.142 4.495 4.640 -0.004 0.000 0.237 329 D C -0.836 175.070 176.300 -0.657 0.000 1.091 329 D CA 0.307 54.046 54.000 -0.435 0.000 1.147 329 D CB -1.139 39.487 40.800 -0.290 0.000 0.857 329 D HN 0.507 nan 8.370 nan 0.000 0.410 330 F N 0.701 120.537 119.950 -0.190 0.000 2.695 330 F HA 0.316 4.840 4.527 -0.004 0.000 0.303 330 F C 2.203 177.882 175.800 -0.203 0.000 1.091 330 F CA 0.204 58.050 58.000 -0.256 0.000 1.300 330 F CB 0.235 39.156 39.000 -0.133 0.000 1.071 330 F HN 0.329 nan 8.300 nan 0.000 0.578 348 I N 3.895 124.485 120.570 0.034 0.000 2.304 348 I HA 0.286 4.454 4.170 -0.004 0.000 0.291 348 I C 0.476 176.619 176.117 0.043 0.000 1.018 348 I CA -0.893 60.428 61.300 0.034 0.000 1.260 348 I CB 1.537 39.553 38.000 0.027 0.000 1.390 348 I HN 0.322 nan 8.210 nan 0.000 0.475 349 V N 3.726 123.668 119.914 0.046 0.000 2.630 349 V HA 1.094 5.212 4.120 -0.004 0.000 0.305 349 V C 0.102 176.225 176.094 0.048 0.000 1.046 349 V CA -0.104 62.224 62.300 0.048 0.000 0.934 349 V CB 1.125 32.977 31.823 0.047 0.000 1.003 349 V HN 0.981 nan 8.190 nan 0.000 0.451 350 G N 2.447 111.275 108.800 0.046 0.000 2.369 350 G HA2 0.380 4.337 3.960 -0.004 0.000 0.295 350 G HA3 0.380 4.337 3.960 -0.004 0.000 0.295 350 G C -0.745 174.196 174.900 0.068 0.000 1.298 350 G CA -0.244 44.893 45.100 0.061 0.000 0.940 350 G HN 1.148 nan 8.290 nan 0.000 0.536 351 T N 0.546 115.164 114.554 0.106 0.000 2.815 351 T HA 0.513 4.861 4.350 -0.004 0.000 0.289 351 T C 1.609 176.425 174.700 0.193 0.000 1.000 351 T CA 0.384 62.572 62.100 0.146 0.000 0.958 351 T CB 1.377 70.351 68.868 0.177 0.000 0.944 351 T HN 1.320 nan 8.240 nan 0.000 0.442 352 T N 0.474 115.102 114.554 0.123 0.000 2.962 352 T HA -0.060 4.288 4.350 -0.004 0.000 0.270 352 T C 2.210 176.955 174.700 0.075 0.000 1.088 352 T CA 0.834 62.987 62.100 0.088 0.000 1.127 352 T CB -0.227 68.670 68.868 0.048 0.000 0.883 352 T HN 0.564 nan 8.240 nan 0.000 0.493 353 A N 0.019 122.871 122.820 0.053 0.000 2.067 353 A HA 0.155 4.473 4.320 -0.004 0.000 0.219 353 A C 1.715 179.195 177.584 -0.173 0.000 1.158 353 A CA 0.671 52.654 52.037 -0.091 0.000 0.661 353 A CB -0.747 18.136 19.000 -0.195 0.000 0.801 353 A HN 0.678 nan 8.150 nan 0.000 0.452 354 Y N -1.400 118.945 120.300 0.075 0.000 2.449 354 Y HA 0.363 4.910 4.550 -0.004 0.000 0.254 354 Y C 0.913 176.926 175.900 0.188 0.000 1.140 354 Y CA -0.234 57.931 58.100 0.108 0.000 1.272 354 Y CB 0.052 38.555 38.460 0.072 0.000 1.114 354 Y HN 0.105 nan 8.280 nan 0.000 0.525 355 M N 0.970 120.727 119.600 0.262 0.000 2.200 355 M HA 0.322 4.800 4.480 -0.004 0.000 0.355 355 M C 0.483 176.803 176.300 0.033 0.000 1.283 355 M CA -0.504 54.895 55.300 0.166 0.000 1.124 355 M CB 0.719 33.373 32.600 0.090 0.000 1.625 355 M HN 0.165 nan 8.290 nan 0.000 0.463 356 A N 5.526 128.292 122.820 -0.089 0.000 2.531 356 A HA 0.180 4.498 4.320 -0.004 0.000 0.236 356 A C -1.745 175.617 177.584 -0.370 0.000 1.062 356 A CA -1.095 50.610 52.037 -0.554 0.000 0.760 356 A CB -0.467 18.374 19.000 -0.264 0.000 0.995 356 A HN 0.630 nan 8.150 nan 0.000 0.501 357 P HA -0.246 nan 4.420 nan 0.000 0.216 357 P C 1.424 178.646 177.300 -0.131 0.000 1.157 357 P CA 1.842 64.808 63.100 -0.223 0.000 0.880 357 P CB 0.115 31.693 31.700 -0.204 0.000 0.791 358 E N 0.025 120.151 120.200 -0.123 0.000 2.152 358 E HA -0.099 4.249 4.350 -0.004 0.000 0.192 358 E C 1.865 178.438 176.600 -0.045 0.000 0.983 358 E CA 1.511 57.871 56.400 -0.066 0.000 0.818 358 E CB -1.206 28.464 29.700 -0.050 0.000 0.758 358 E HN 0.143 nan 8.360 nan 0.000 0.467 359 A N 1.645 124.435 122.820 -0.050 0.000 1.969 359 A HA -0.011 4.306 4.320 -0.004 0.000 0.218 359 A C 2.436 180.015 177.584 -0.008 0.000 1.169 359 A CA 0.993 53.021 52.037 -0.014 0.000 0.635 359 A CB -0.693 18.311 19.000 0.006 0.000 0.810 359 A HN 0.251 nan 8.150 nan 0.000 0.445 360 L N -1.366 119.843 121.223 -0.024 0.000 2.201 360 L HA -0.117 4.221 4.340 -0.004 0.000 0.212 360 L C 2.722 179.585 176.870 -0.012 0.000 1.105 360 L CA 1.152 55.983 54.840 -0.014 0.000 0.775 360 L CB -0.262 41.781 42.059 -0.026 0.000 0.913 360 L HN 0.304 nan 8.230 nan 0.000 0.440 361 R N -0.736 119.753 120.500 -0.020 0.000 2.153 361 R HA 0.044 4.382 4.340 -0.004 0.000 0.218 361 R C 1.321 177.618 176.300 -0.006 0.000 1.072 361 R CA 0.897 56.989 56.100 -0.014 0.000 0.990 361 R CB 0.155 30.443 30.300 -0.019 0.000 0.889 361 R HN 0.426 nan 8.270 nan 0.000 0.452 362 G N -0.234 108.564 108.800 -0.004 0.000 2.273 362 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.162 362 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.162 362 G C -0.286 174.615 174.900 0.003 0.000 1.006 362 G CA -0.625 44.477 45.100 0.003 0.000 0.704 362 G HN 0.241 nan 8.290 nan 0.000 0.487 363 E N -0.211 119.987 120.200 -0.003 0.000 2.408 363 E HA 0.478 4.825 4.350 -0.004 0.000 0.259 363 E C 0.010 176.612 176.600 0.003 0.000 1.110 363 E CA 0.132 56.531 56.400 -0.003 0.000 0.929 363 E CB 0.758 30.453 29.700 -0.009 0.000 0.971 363 E HN 0.300 nan 8.360 nan 0.000 0.438 364 I N 2.363 122.934 120.570 0.002 0.000 2.563 364 I HA 0.159 4.327 4.170 -0.004 0.000 0.276 364 I C -0.338 175.775 176.117 -0.006 0.000 1.074 364 I CA -0.220 61.084 61.300 0.006 0.000 1.124 364 I CB 1.615 39.621 38.000 0.010 0.000 1.225 364 I HN 0.306 nan 8.210 nan 0.000 0.482 365 T N 5.047 119.596 114.554 -0.008 0.000 2.933 365 T HA 0.445 4.793 4.350 -0.004 0.000 0.305 365 T C -2.258 172.414 174.700 -0.048 0.000 1.092 365 T CA -1.763 60.317 62.100 -0.033 0.000 1.008 365 T CB 2.246 71.099 68.868 -0.026 0.000 1.102 365 T HN 0.226 nan 8.240 nan 0.000 0.469 366 P HA 0.069 nan 4.420 nan 0.000 0.236 366 P C 0.619 177.866 177.300 -0.088 0.000 1.172 366 P CA 0.584 63.504 63.100 -0.300 0.000 0.759 366 P CB 0.096 31.351 31.700 -0.742 0.000 0.843 367 K N -0.666 119.723 120.400 -0.019 0.000 2.365 367 K HA 0.092 4.409 4.320 -0.004 0.000 0.197 367 K C 2.091 178.756 176.600 0.109 0.000 1.042 367 K CA 0.486 56.805 56.287 0.053 0.000 0.987 367 K CB -0.034 32.482 32.500 0.027 0.000 0.779 367 K HN 0.023 nan 8.250 nan 0.000 0.484 368 S N 1.322 117.079 115.700 0.095 0.000 2.414 368 S HA -0.087 4.381 4.470 -0.004 0.000 0.227 368 S C 1.099 175.821 174.600 0.203 0.000 1.022 368 S CA 1.061 59.336 58.200 0.126 0.000 0.958 368 S CB -0.075 63.173 63.200 0.080 0.000 0.797 368 S HN 0.259 nan 8.310 nan 0.000 0.493 369 D N 1.560 122.088 120.400 0.213 0.000 2.178 369 D HA -0.034 4.603 4.640 -0.004 0.000 0.201 369 D C 1.745 178.189 176.300 0.239 0.000 0.980 369 D CA 0.645 54.789 54.000 0.240 0.000 0.842 369 D CB -0.156 40.841 40.800 0.328 0.000 0.948 369 D HN 0.268 nan 8.370 nan 0.000 0.472 370 I N -0.030 120.690 120.570 0.251 0.000 2.202 370 I HA -0.237 3.931 4.170 -0.004 0.000 0.242 370 I C 2.261 178.536 176.117 0.263 0.000 1.091 370 I CA 0.846 62.294 61.300 0.246 0.000 1.368 370 I CB -1.370 36.751 38.000 0.201 0.000 1.058 370 I HN 0.058 nan 8.210 nan 0.000 0.410 371 Y N 1.980 122.362 120.300 0.137 0.000 2.114 371 Y HA -0.306 4.242 4.550 -0.003 0.000 0.282 371 Y C 2.957 178.931 175.900 0.123 0.000 1.165 371 Y CA 2.315 60.478 58.100 0.106 0.000 1.148 371 Y CB -0.203 38.307 38.460 0.084 0.000 0.972 371 Y HN 0.061 nan 8.280 nan 0.000 0.504 372 S N -0.037 115.869 115.700 0.343 0.000 2.370 372 S HA -0.245 4.223 4.470 -0.004 0.000 0.226 372 S C 1.794 176.536 174.600 0.237 0.000 1.033 372 S CA 1.541 59.924 58.200 0.306 0.000 1.011 372 S CB -0.809 62.558 63.200 0.279 0.000 0.852 372 S HN 0.615 nan 8.310 nan 0.000 0.457 373 F N 2.065 122.045 119.950 0.049 0.000 2.186 373 F HA 0.018 4.543 4.527 -0.003 0.000 0.299 373 F C 2.293 178.078 175.800 -0.025 0.000 1.090 373 F CA 1.021 59.021 58.000 -0.000 0.000 1.307 373 F CB -0.654 38.333 39.000 -0.021 0.000 1.019 373 F HN 0.265 nan 8.300 nan 0.000 0.489 374 G N 0.047 108.781 108.800 -0.110 0.000 2.469 374 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.220 374 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.220 374 G C 1.625 176.352 174.900 -0.288 0.000 1.136 374 G CA 1.296 46.239 45.100 -0.262 0.000 0.759 374 G HN 0.344 nan 8.290 nan 0.000 0.562 375 V N 0.404 120.189 119.914 -0.215 0.000 2.283 375 V HA -0.152 3.966 4.120 -0.004 0.000 0.243 375 V C 2.996 179.032 176.094 -0.096 0.000 1.039 375 V CA 1.367 63.565 62.300 -0.170 0.000 1.016 375 V CB -0.500 31.240 31.823 -0.137 0.000 0.650 375 V HN 0.245 nan 8.190 nan 0.000 0.449 376 V N 0.187 120.097 119.914 -0.007 0.000 2.277 376 V HA -0.351 3.766 4.120 -0.004 0.000 0.253 376 V C 2.381 178.365 176.094 -0.182 0.000 1.067 376 V CA 2.351 64.629 62.300 -0.037 0.000 1.047 376 V CB -0.716 31.067 31.823 -0.067 0.000 0.649 376 V HN 0.463 nan 8.190 nan 0.000 0.447 377 L N -1.022 119.979 121.223 -0.371 0.000 2.127 377 L HA -0.209 4.128 4.340 -0.004 0.000 0.211 377 L C 2.382 179.181 176.870 -0.119 0.000 1.089 377 L CA 1.450 56.106 54.840 -0.307 0.000 0.757 377 L CB -0.478 41.339 42.059 -0.404 0.000 0.899 377 L HN 0.352 nan 8.230 nan 0.000 0.434 378 L N -0.720 120.434 121.223 -0.116 0.000 2.109 378 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 378 L C 2.484 179.337 176.870 -0.029 0.000 1.086 378 L CA 1.059 55.867 54.840 -0.054 0.000 0.760 378 L CB -0.438 41.561 42.059 -0.099 0.000 0.910 378 L HN 0.307 nan 8.230 nan 0.000 0.437 379 E N 0.480 120.659 120.200 -0.035 0.000 2.077 379 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 379 E C 2.267 178.884 176.600 0.028 0.000 0.989 379 E CA 1.244 57.644 56.400 0.001 0.000 0.800 379 E CB -0.096 29.620 29.700 0.027 0.000 0.746 379 E HN 0.478 nan 8.360 nan 0.000 0.452 380 I N 0.966 121.549 120.570 0.021 0.000 2.127 380 I HA -0.297 3.871 4.170 -0.004 0.000 0.241 380 I C 2.437 178.653 176.117 0.164 0.000 1.075 380 I CA 1.211 62.546 61.300 0.058 0.000 1.334 380 I CB -0.279 37.718 38.000 -0.004 0.000 1.040 380 I HN 0.102 nan 8.210 nan 0.000 0.405 381 I N 0.501 121.184 120.570 0.187 0.000 2.226 381 I HA -0.284 3.884 4.170 -0.004 0.000 0.245 381 I C 2.603 178.789 176.117 0.114 0.000 1.100 381 I CA 2.120 63.550 61.300 0.218 0.000 1.374 381 I CB -0.479 37.623 38.000 0.170 0.000 1.057 381 I HN 0.406 nan 8.210 nan 0.000 0.413 382 T N -2.771 111.831 114.554 0.080 0.000 3.037 382 T HA 0.238 4.586 4.350 -0.004 0.000 0.252 382 T C 1.687 176.428 174.700 0.067 0.000 1.073 382 T CA 0.476 62.620 62.100 0.072 0.000 1.091 382 T CB 0.346 69.242 68.868 0.047 0.000 0.935 382 T HN 0.485 nan 8.240 nan 0.000 0.488 383 G N 1.533 110.370 108.800 0.062 0.000 2.166 383 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.260 383 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.260 383 G C -0.068 174.857 174.900 0.042 0.000 0.986 383 G CA 0.509 45.640 45.100 0.052 0.000 0.683 383 G HN 0.649 nan 8.290 nan 0.000 0.527 384 L N 1.637 122.880 121.223 0.033 0.000 2.325 384 L HA 0.478 4.816 4.340 -0.004 0.000 0.279 384 L C -1.443 175.429 176.870 0.004 0.000 1.054 384 L CA -2.382 52.471 54.840 0.022 0.000 0.804 384 L CB 1.384 43.455 42.059 0.020 0.000 1.200 384 L HN -0.076 nan 8.230 nan 0.000 0.436 385 P HA 0.029 nan 4.420 nan 0.000 0.272 385 P C 0.123 177.391 177.300 -0.054 0.000 1.223 385 P CA -0.289 62.813 63.100 0.003 0.000 0.784 385 P CB 1.086 32.794 31.700 0.015 0.000 0.923 386 A N 2.488 125.244 122.820 -0.105 0.000 2.076 386 A HA -0.007 4.311 4.320 -0.004 0.000 0.220 386 A C 0.985 178.452 177.584 -0.195 0.000 1.160 386 A CA 1.405 53.279 52.037 -0.271 0.000 0.653 386 A CB -0.402 18.170 19.000 -0.713 0.000 0.801 386 A HN 0.459 nan 8.150 nan 0.000 0.455 387 V N -0.099 119.750 119.914 -0.109 0.000 2.777 387 V HA 0.541 4.658 4.120 -0.004 0.000 0.306 387 V C -2.358 173.707 176.094 -0.048 0.000 1.112 387 V CA -0.789 61.465 62.300 -0.076 0.000 0.917 387 V CB 2.207 33.989 31.823 -0.068 0.000 1.018 387 V HN 0.304 nan 8.190 nan 0.000 0.426 388 D N 3.647 124.018 120.400 -0.047 0.000 2.575 388 D HA 0.274 4.912 4.640 -0.004 0.000 0.250 388 D C 0.670 176.924 176.300 -0.077 0.000 1.279 388 D CA -0.062 53.912 54.000 -0.043 0.000 0.925 388 D CB 2.285 43.084 40.800 -0.003 0.000 1.261 388 D HN 0.813 nan 8.370 nan 0.000 0.567 389 E N 2.390 122.488 120.200 -0.170 0.000 2.427 389 E HA -0.123 4.224 4.350 -0.004 0.000 0.196 389 E C 0.057 176.485 176.600 -0.285 0.000 1.028 389 E CA 0.764 57.019 56.400 -0.241 0.000 0.864 389 E CB 0.044 29.562 29.700 -0.303 0.000 0.813 389 E HN 0.361 nan 8.360 nan 0.000 0.514 390 H N 0.441 119.515 119.070 0.007 0.000 2.487 390 H HA 0.358 4.912 4.556 -0.004 0.000 0.290 390 H C -0.224 175.110 175.328 0.009 0.000 1.081 390 H CA -0.137 55.916 56.048 0.008 0.000 1.116 390 H CB 0.106 29.873 29.762 0.008 0.000 1.560 390 H HN 0.102 nan 8.280 nan 0.000 0.548 391 R N 0.902 121.447 120.500 0.076 0.000 2.892 391 R HA 0.398 4.736 4.340 -0.004 0.000 0.265 391 R C -1.104 175.219 176.300 0.039 0.000 1.025 391 R CA -0.592 55.542 56.100 0.057 0.000 0.982 391 R CB 2.178 32.504 30.300 0.044 0.000 1.185 391 R HN 0.191 nan 8.270 nan 0.000 0.484 392 E N 2.916 123.142 120.200 0.043 0.000 2.260 392 E HA 0.375 4.723 4.350 -0.004 0.000 0.266 392 E C -2.343 174.288 176.600 0.052 0.000 0.887 392 E CA -1.866 54.556 56.400 0.036 0.000 0.777 392 E CB 1.403 31.123 29.700 0.034 0.000 1.205 392 E HN 0.425 nan 8.360 nan 0.000 0.414 393 P HA 0.011 nan 4.420 nan 0.000 0.266 393 P C -0.018 177.281 177.300 -0.002 0.000 1.195 393 P CA 0.087 63.195 63.100 0.013 0.000 0.768 393 P CB 1.061 32.759 31.700 -0.003 0.000 0.838 394 Q N 0.515 120.308 119.800 -0.011 0.000 2.167 394 Q HA 0.004 4.342 4.340 -0.004 0.000 0.202 394 Q C 0.395 176.368 176.000 -0.045 0.000 0.970 394 Q CA 0.856 56.644 55.803 -0.025 0.000 0.855 394 Q CB -0.015 28.706 28.738 -0.027 0.000 0.911 394 Q HN 0.467 nan 8.270 nan 0.000 0.438 395 L N 1.052 122.245 121.223 -0.052 0.000 2.296 395 L HA 0.095 4.433 4.340 -0.004 0.000 0.286 395 L C 0.672 177.482 176.870 -0.100 0.000 1.023 395 L CA -0.476 54.317 54.840 -0.078 0.000 0.812 395 L CB 1.265 43.286 42.059 -0.063 0.000 1.223 395 L HN 0.149 nan 8.230 nan 0.000 0.421 396 L N 4.630 125.771 121.223 -0.137 0.000 2.127 396 L HA -0.196 4.141 4.340 -0.004 0.000 0.211 396 L C 2.117 178.884 176.870 -0.171 0.000 1.089 396 L CA 1.761 56.501 54.840 -0.166 0.000 0.757 396 L CB -0.352 41.599 42.059 -0.179 0.000 0.899 396 L HN 0.691 nan 8.230 nan 0.000 0.434 397 L N -3.109 118.025 121.223 -0.150 0.000 2.353 397 L HA -0.130 4.208 4.340 -0.004 0.000 0.220 397 L C 1.322 178.138 176.870 -0.089 0.000 1.133 397 L CA 1.571 56.334 54.840 -0.128 0.000 0.798 397 L CB -1.071 40.931 42.059 -0.095 0.000 0.922 397 L HN 0.183 nan 8.230 nan 0.000 0.445 398 D N 1.390 121.741 120.400 -0.081 0.000 2.378 398 D HA -0.051 4.587 4.640 -0.004 0.000 0.227 398 D C 2.165 178.423 176.300 -0.070 0.000 1.012 398 D CA 1.271 55.237 54.000 -0.056 0.000 0.905 398 D CB 0.101 40.878 40.800 -0.039 0.000 0.895 398 D HN 0.773 nan 8.370 nan 0.000 0.532 399 I N -1.946 118.542 120.570 -0.137 0.000 2.876 399 I HA -0.012 4.156 4.170 -0.004 0.000 0.264 399 I C 2.029 178.109 176.117 -0.060 0.000 1.204 399 I CA 0.531 61.714 61.300 -0.195 0.000 1.485 399 I CB -0.037 37.617 38.000 -0.577 0.000 1.103 399 I HN -0.244 nan 8.210 nan 0.000 0.446 400 K N 1.474 121.865 120.400 -0.015 0.000 2.147 400 K HA -0.183 4.135 4.320 -0.004 0.000 0.205 400 K C 1.984 178.617 176.600 0.055 0.000 1.049 400 K CA 1.525 57.853 56.287 0.068 0.000 0.936 400 K CB -0.014 32.478 32.500 -0.014 0.000 0.722 400 K HN 0.479 nan 8.250 nan 0.000 0.446 401 E N 0.501 120.712 120.200 0.017 0.000 2.046 401 E HA -0.165 4.183 4.350 -0.004 0.000 0.190 401 E C 1.849 178.467 176.600 0.031 0.000 0.982 401 E CA 1.078 57.489 56.400 0.018 0.000 0.800 401 E CB 0.089 29.793 29.700 0.006 0.000 0.756 401 E HN 0.396 nan 8.360 nan 0.000 0.449 402 E N 0.494 120.716 120.200 0.037 0.000 2.097 402 E HA -0.216 4.132 4.350 -0.004 0.000 0.196 402 E C 2.143 178.776 176.600 0.055 0.000 1.000 402 E CA 1.144 57.579 56.400 0.058 0.000 0.804 402 E CB -0.167 29.599 29.700 0.110 0.000 0.740 402 E HN 0.290 nan 8.360 nan 0.000 0.454 403 I N 0.750 121.355 120.570 0.057 0.000 2.286 403 I HA -0.201 3.967 4.170 -0.004 0.000 0.245 403 I C 2.294 178.437 176.117 0.043 0.000 1.104 403 I CA 0.990 62.309 61.300 0.032 0.000 1.397 403 I CB -0.137 37.852 38.000 -0.019 0.000 1.072 403 I HN 0.042 nan 8.210 nan 0.000 0.417 404 E N 0.795 121.034 120.200 0.064 0.000 2.077 404 E HA -0.221 4.127 4.350 -0.004 0.000 0.193 404 E C 1.128 177.746 176.600 0.030 0.000 0.989 404 E CA 1.212 57.642 56.400 0.051 0.000 0.800 404 E CB 0.034 29.759 29.700 0.042 0.000 0.746 404 E HN 0.384 nan 8.360 nan 0.000 0.452 405 D N 0.624 121.040 120.400 0.025 0.000 2.352 405 D HA -0.104 4.534 4.640 -0.004 0.000 0.232 405 D C 0.196 176.504 176.300 0.014 0.000 1.055 405 D CA 0.577 54.588 54.000 0.018 0.000 0.891 405 D CB -0.273 40.536 40.800 0.016 0.000 0.897 405 D HN 0.369 nan 8.370 nan 0.000 0.529 406 E N 0.205 120.414 120.200 0.014 0.000 2.670 406 E HA -0.368 3.980 4.350 -0.004 0.000 0.257 406 E C 0.353 176.953 176.600 -0.001 0.000 1.186 406 E CA 1.087 57.490 56.400 0.004 0.000 0.734 406 E CB -1.972 27.728 29.700 0.000 0.000 1.325 406 E HN 0.636 nan 8.360 nan 0.000 0.426 407 E N 0.859 121.063 120.200 0.007 0.000 2.418 407 E HA 0.080 4.428 4.350 -0.004 0.000 0.197 407 E C 0.707 177.306 176.600 -0.002 0.000 1.026 407 E CA 0.481 56.883 56.400 0.003 0.000 0.862 407 E CB 0.118 29.825 29.700 0.010 0.000 0.799 407 E HN 0.378 nan 8.360 nan 0.000 0.518 408 K N -0.511 119.892 120.400 0.005 0.000 2.466 408 K HA 0.375 4.693 4.320 -0.004 0.000 0.277 408 K C -1.108 175.481 176.600 -0.019 0.000 1.039 408 K CA -0.624 55.656 56.287 -0.011 0.000 0.904 408 K CB 2.446 34.967 32.500 0.035 0.000 1.506 408 K HN -0.101 nan 8.250 nan 0.000 0.441 409 T N -0.244 114.282 114.554 -0.048 0.000 2.887 409 T HA 0.283 4.631 4.350 -0.004 0.000 0.292 409 T C 0.557 175.209 174.700 -0.081 0.000 1.087 409 T CA -0.609 61.446 62.100 -0.075 0.000 1.009 409 T CB 1.208 70.023 68.868 -0.088 0.000 1.203 409 T HN 0.483 nan 8.240 nan 0.000 0.518 410 I N 1.846 122.305 120.570 -0.185 0.000 2.226 410 I HA 0.001 4.169 4.170 -0.004 0.000 0.245 410 I C 2.278 178.324 176.117 -0.118 0.000 1.100 410 I CA 1.924 63.091 61.300 -0.221 0.000 1.374 410 I CB -0.401 37.331 38.000 -0.447 0.000 1.057 410 I HN 0.888 nan 8.210 nan 0.000 0.413 411 E N 0.224 120.344 120.200 -0.134 0.000 2.114 411 E HA -0.291 4.056 4.350 -0.004 0.000 0.199 411 E C 1.507 178.033 176.600 -0.124 0.000 1.008 411 E CA 1.775 58.100 56.400 -0.125 0.000 0.810 411 E CB -0.127 29.505 29.700 -0.114 0.000 0.739 411 E HN 0.557 nan 8.360 nan 0.000 0.456 412 D N -1.032 119.275 120.400 -0.154 0.000 2.350 412 D HA -0.134 4.504 4.640 -0.004 0.000 0.216 412 D C 0.906 177.011 176.300 -0.325 0.000 0.968 412 D CA 0.848 54.702 54.000 -0.243 0.000 0.894 412 D CB 0.049 40.656 40.800 -0.322 0.000 0.909 412 D HN 0.350 nan 8.370 nan 0.000 0.520 413 Y N 0.294 120.532 120.300 -0.104 0.000 2.462 413 Y HA 0.266 4.814 4.550 -0.003 0.000 0.253 413 Y C 1.025 176.877 175.900 -0.080 0.000 1.095 413 Y CA -0.659 57.389 58.100 -0.086 0.000 1.283 413 Y CB 0.384 38.788 38.460 -0.094 0.000 1.138 413 Y HN -0.182 nan 8.280 nan 0.000 0.522 414 I N 1.570 122.155 120.570 0.026 0.000 2.826 414 I HA -0.139 4.029 4.170 -0.004 0.000 0.295 414 I C 0.508 176.617 176.117 -0.012 0.000 1.213 414 I CA 0.255 61.535 61.300 -0.033 0.000 1.436 414 I CB 0.132 38.057 38.000 -0.126 0.000 1.348 414 I HN 0.062 nan 8.210 nan 0.000 0.570 415 D N 6.729 127.136 120.400 0.013 0.000 2.502 415 D HA -0.081 4.557 4.640 -0.004 0.000 0.249 415 D C 0.867 177.167 176.300 0.000 0.000 1.188 415 D CA 0.565 54.581 54.000 0.026 0.000 0.890 415 D CB 0.702 41.535 40.800 0.055 0.000 1.140 415 D HN 0.420 nan 8.370 nan 0.000 0.505 416 K N 2.358 122.756 120.400 -0.003 0.000 2.486 416 K HA -0.027 4.291 4.320 -0.004 0.000 0.194 416 K C 0.943 177.540 176.600 -0.004 0.000 1.033 416 K CA 0.537 56.815 56.287 -0.015 0.000 1.004 416 K CB 0.309 32.797 32.500 -0.020 0.000 0.798 416 K HN 0.329 nan 8.250 nan 0.000 0.495 417 K N 0.525 120.930 120.400 0.010 0.000 2.627 417 K HA 0.169 4.486 4.320 -0.004 0.000 0.212 417 K C -0.007 176.607 176.600 0.023 0.000 1.041 417 K CA 0.158 56.454 56.287 0.015 0.000 1.205 417 K CB 0.141 32.653 32.500 0.020 0.000 0.936 417 K HN 0.072 nan 8.250 nan 0.000 0.489 418 M N 0.790 120.403 119.600 0.022 0.000 2.598 418 M HA 0.162 4.640 4.480 -0.004 0.000 0.317 418 M C 0.207 176.516 176.300 0.014 0.000 1.179 418 M CA -0.635 54.688 55.300 0.037 0.000 0.936 418 M CB 1.705 34.346 32.600 0.068 0.000 1.713 418 M HN 0.035 nan 8.290 nan 0.000 0.460 419 N N -0.818 117.896 118.700 0.023 0.000 2.159 419 N HA 0.027 4.764 4.740 -0.004 0.000 0.217 419 N C -0.445 175.074 175.510 0.015 0.000 1.223 419 N CA -0.275 52.780 53.050 0.007 0.000 0.896 419 N CB 0.341 38.831 38.487 0.005 0.000 1.064 419 N HN 0.609 nan 8.380 nan 0.000 0.518 420 D N -0.402 120.027 120.400 0.048 0.000 2.650 420 D HA 0.246 4.884 4.640 -0.004 0.000 0.265 420 D C -0.597 175.754 176.300 0.085 0.000 1.339 420 D CA -0.588 53.459 54.000 0.079 0.000 0.816 420 D CB -0.111 40.765 40.800 0.125 0.000 1.091 420 D HN 0.217 nan 8.370 nan 0.000 0.483 421 A N 1.807 124.591 122.820 -0.060 0.000 2.621 421 A HA 0.349 4.667 4.320 -0.004 0.000 0.329 421 A C -0.070 177.293 177.584 -0.369 0.000 1.458 421 A CA -0.750 51.069 52.037 -0.363 0.000 1.052 421 A CB -0.003 18.731 19.000 -0.444 0.000 1.142 421 A HN 0.228 nan 8.150 nan 0.000 0.523 422 D N 2.418 122.648 120.400 -0.282 0.000 2.351 422 D HA 0.084 4.722 4.640 -0.004 0.000 0.251 422 D C 0.916 177.084 176.300 -0.219 0.000 1.137 422 D CA -0.049 53.852 54.000 -0.165 0.000 0.879 422 D CB 0.952 41.734 40.800 -0.031 0.000 1.181 422 D HN 0.211 nan 8.370 nan 0.000 0.448 423 S N 2.120 117.722 115.700 -0.163 0.000 2.399 423 S HA -0.245 4.223 4.470 -0.004 0.000 0.235 423 S C 1.783 176.326 174.600 -0.094 0.000 1.063 423 S CA 2.109 60.225 58.200 -0.139 0.000 1.070 423 S CB -0.313 62.833 63.200 -0.090 0.000 0.904 423 S HN 0.700 nan 8.310 nan 0.000 0.456 424 T N 1.751 116.280 114.554 -0.042 0.000 2.732 424 T HA -0.062 4.286 4.350 -0.004 0.000 0.261 424 T C 2.386 177.121 174.700 0.060 0.000 1.040 424 T CA 1.493 63.601 62.100 0.012 0.000 1.145 424 T CB -0.458 68.427 68.868 0.028 0.000 0.866 424 T HN 0.676 nan 8.240 nan 0.000 0.427 425 S N 1.328 117.094 115.700 0.109 0.000 2.402 425 S HA -0.045 4.423 4.470 -0.004 0.000 0.229 425 S C 2.163 176.957 174.600 0.322 0.000 1.021 425 S CA 0.618 58.976 58.200 0.263 0.000 0.974 425 S CB -0.866 62.607 63.200 0.456 0.000 0.800 425 S HN 0.261 nan 8.310 nan 0.000 0.484 426 V N 2.459 122.372 119.914 -0.002 0.000 2.295 426 V HA -0.164 3.954 4.120 -0.004 0.000 0.246 426 V C 2.703 178.820 176.094 0.039 0.000 1.049 426 V CA 2.214 64.398 62.300 -0.193 0.000 1.024 426 V CB -0.869 30.592 31.823 -0.603 0.000 0.648 426 V HN 0.535 nan 8.190 nan 0.000 0.447 427 E N 0.267 120.480 120.200 0.021 0.000 2.150 427 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 427 E C 2.283 178.974 176.600 0.152 0.000 0.985 427 E CA 1.164 57.617 56.400 0.088 0.000 0.814 427 E CB -0.365 29.357 29.700 0.037 0.000 0.752 427 E HN 0.603 nan 8.360 nan 0.000 0.466 428 A N 1.340 124.241 122.820 0.136 0.000 1.883 428 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 428 A C 2.159 179.833 177.584 0.149 0.000 1.186 428 A CA 1.602 53.719 52.037 0.134 0.000 0.624 428 A CB -0.510 18.567 19.000 0.129 0.000 0.822 428 A HN 0.259 nan 8.150 nan 0.000 0.444 429 M N -2.158 117.572 119.600 0.217 0.000 2.117 429 M HA -0.145 4.332 4.480 -0.004 0.000 0.262 429 M C 2.135 178.518 176.300 0.138 0.000 1.065 429 M CA 2.091 57.507 55.300 0.194 0.000 1.114 429 M CB -0.285 32.510 32.600 0.325 0.000 1.361 429 M HN 0.567 nan 8.290 nan 0.000 0.408 430 Y N 0.271 120.609 120.300 0.063 0.000 2.165 430 Y HA -0.280 4.268 4.550 -0.003 0.000 0.286 430 Y C 2.754 178.657 175.900 0.005 0.000 1.155 430 Y CA 2.175 60.283 58.100 0.014 0.000 1.164 430 Y CB -0.696 37.764 38.460 0.001 0.000 0.978 430 Y HN 0.426 nan 8.280 nan 0.000 0.513 431 S N -0.702 115.009 115.700 0.019 0.000 2.374 431 S HA -0.200 4.268 4.470 -0.004 0.000 0.227 431 S C 2.007 176.546 174.600 -0.102 0.000 1.037 431 S CA 1.940 60.109 58.200 -0.051 0.000 1.024 431 S CB -1.020 62.211 63.200 0.052 0.000 0.861 431 S HN 0.303 nan 8.310 nan 0.000 0.456 432 V N 2.381 122.265 119.914 -0.052 0.000 2.295 432 V HA -0.120 3.998 4.120 -0.004 0.000 0.246 432 V C 3.079 179.109 176.094 -0.106 0.000 1.049 432 V CA 1.791 64.068 62.300 -0.039 0.000 1.024 432 V CB -1.652 30.177 31.823 0.011 0.000 0.648 432 V HN 0.673 nan 8.190 nan 0.000 0.447 433 A N -0.594 122.110 122.820 -0.193 0.000 1.877 433 A HA -0.257 4.060 4.320 -0.004 0.000 0.216 433 A C 2.553 179.938 177.584 -0.333 0.000 1.186 433 A CA 2.283 54.156 52.037 -0.274 0.000 0.620 433 A CB -0.943 17.876 19.000 -0.301 0.000 0.822 433 A HN 0.463 nan 8.150 nan 0.000 0.443 434 S N -0.631 114.782 115.700 -0.479 0.000 2.368 434 S HA -0.289 4.179 4.470 -0.004 0.000 0.226 434 S C 2.203 176.711 174.600 -0.153 0.000 1.044 434 S CA 2.002 59.966 58.200 -0.394 0.000 1.062 434 S CB -0.428 62.514 63.200 -0.430 0.000 0.931 434 S HN 0.694 nan 8.310 nan 0.000 0.440 435 Q N -0.607 119.146 119.800 -0.078 0.000 2.084 435 Q HA -0.137 4.201 4.340 -0.004 0.000 0.202 435 Q C 2.560 178.593 176.000 0.055 0.000 0.978 435 Q CA 1.684 57.506 55.803 0.031 0.000 0.844 435 Q CB -0.471 28.280 28.738 0.022 0.000 0.898 435 Q HN 0.617 nan 8.270 nan 0.000 0.426 436 C N 0.440 119.736 119.300 -0.007 0.000 2.422 436 C HA -0.076 4.382 4.460 -0.004 0.000 0.279 436 C C 2.095 177.072 174.990 -0.021 0.000 1.305 436 C CA 0.508 59.535 59.018 0.013 0.000 1.757 436 C CB -0.682 27.045 27.740 -0.021 0.000 1.962 436 C HN 0.425 nan 8.230 nan 0.000 0.499 437 L N -0.287 120.853 121.223 -0.138 0.000 2.653 437 L HA 0.122 4.460 4.340 -0.004 0.000 0.232 437 L C 0.830 177.744 176.870 0.074 0.000 1.169 437 L CA -0.069 54.612 54.840 -0.265 0.000 0.951 437 L CB -0.792 41.032 42.059 -0.392 0.000 1.181 437 L HN 0.471 nan 8.230 nan 0.000 0.460 438 H N 1.839 120.962 119.070 0.089 0.000 3.046 438 H HA -0.016 4.538 4.556 -0.004 0.000 0.303 438 H C 0.865 176.303 175.328 0.184 0.000 1.002 438 H CA 0.414 56.527 56.048 0.107 0.000 1.460 438 H CB 1.074 30.875 29.762 0.064 0.000 1.493 438 H HN 0.243 nan 8.280 nan 0.000 0.559 439 E N 3.823 124.121 120.200 0.164 0.000 2.150 439 E HA -0.101 4.247 4.350 -0.004 0.000 0.193 439 E C -0.005 176.663 176.600 0.112 0.000 0.985 439 E CA 0.991 57.472 56.400 0.134 0.000 0.814 439 E CB 0.312 30.037 29.700 0.042 0.000 0.752 439 E HN 0.541 nan 8.360 nan 0.000 0.466 440 K N 1.601 122.128 120.400 0.212 0.000 2.248 440 K HA 0.114 4.431 4.320 -0.004 0.000 0.281 440 K C 1.092 177.758 176.600 0.110 0.000 1.054 440 K CA -0.193 56.172 56.287 0.130 0.000 0.903 440 K CB 1.073 33.648 32.500 0.126 0.000 1.077 440 K HN -0.046 nan 8.250 nan 0.000 0.474 441 K N 1.758 122.189 120.400 0.053 0.000 2.160 441 K HA -0.218 4.100 4.320 -0.004 0.000 0.206 441 K C 0.890 177.508 176.600 0.030 0.000 1.047 441 K CA 1.460 57.774 56.287 0.045 0.000 0.930 441 K CB -0.073 32.436 32.500 0.015 0.000 0.720 441 K HN 0.377 nan 8.250 nan 0.000 0.450 442 N N 0.532 119.236 118.700 0.007 0.000 2.457 442 N HA -0.030 4.708 4.740 -0.004 0.000 0.180 442 N C 0.564 176.040 175.510 -0.056 0.000 1.050 442 N CA 0.701 53.740 53.050 -0.018 0.000 0.906 442 N CB 0.211 38.686 38.487 -0.019 0.000 0.968 442 N HN 0.211 nan 8.380 nan 0.000 0.445 443 K N 0.979 121.319 120.400 -0.099 0.000 2.446 443 K HA 0.164 4.482 4.320 -0.004 0.000 0.203 443 K C 0.285 176.751 176.600 -0.223 0.000 1.027 443 K CA -0.033 56.081 56.287 -0.288 0.000 1.166 443 K CB 0.417 32.500 32.500 -0.695 0.000 0.869 443 K HN 0.162 nan 8.250 nan 0.000 0.504 444 R N 1.676 122.154 120.500 -0.036 0.000 2.486 444 R HA 0.262 4.600 4.340 -0.004 0.000 0.286 444 R C -2.128 174.184 176.300 0.020 0.000 0.999 444 R CA -1.683 54.442 56.100 0.041 0.000 0.993 444 R CB 0.413 30.779 30.300 0.110 0.000 1.084 444 R HN -0.026 nan 8.270 nan 0.000 0.487 445 P HA -0.016 nan 4.420 nan 0.000 0.272 445 P C -1.037 176.292 177.300 0.049 0.000 1.230 445 P CA -0.264 62.856 63.100 0.034 0.000 0.788 445 P CB 0.496 32.221 31.700 0.042 0.000 0.949 446 D N 0.584 121.006 120.400 0.038 0.000 2.423 446 D HA 0.025 4.663 4.640 -0.004 0.000 0.255 446 D C 1.131 177.463 176.300 0.053 0.000 1.174 446 D CA -0.620 53.410 54.000 0.050 0.000 1.008 446 D CB 0.364 41.181 40.800 0.028 0.000 1.101 446 D HN 0.133 nan 8.370 nan 0.000 0.516 447 I N -0.240 120.370 120.570 0.066 0.000 2.226 447 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 447 I C 2.120 178.227 176.117 -0.017 0.000 1.100 447 I CA 1.623 62.923 61.300 0.000 0.000 1.374 447 I CB -0.424 37.536 38.000 -0.065 0.000 1.057 447 I HN 0.417 nan 8.210 nan 0.000 0.413 448 K N 0.551 120.949 120.400 -0.003 0.000 2.097 448 K HA -0.234 4.084 4.320 -0.004 0.000 0.206 448 K C 2.136 178.740 176.600 0.006 0.000 1.049 448 K CA 1.438 57.723 56.287 -0.005 0.000 0.933 448 K CB -0.227 32.271 32.500 -0.003 0.000 0.717 448 K HN 0.087 nan 8.250 nan 0.000 0.442 449 K N -0.031 120.378 120.400 0.014 0.000 2.025 449 K HA -0.040 4.278 4.320 -0.004 0.000 0.207 449 K C 1.735 178.354 176.600 0.031 0.000 1.049 449 K CA 1.424 57.724 56.287 0.021 0.000 0.933 449 K CB -0.521 31.992 32.500 0.022 0.000 0.714 449 K HN -0.007 nan 8.250 nan 0.000 0.438 450 V N 1.363 121.301 119.914 0.040 0.000 2.231 450 V HA -0.346 3.772 4.120 -0.004 0.000 0.248 450 V C 2.460 178.587 176.094 0.056 0.000 1.054 450 V CA 2.256 64.597 62.300 0.068 0.000 1.015 450 V CB -0.609 31.273 31.823 0.098 0.000 0.638 450 V HN 0.469 nan 8.190 nan 0.000 0.444 451 Q N -0.695 119.115 119.800 0.017 0.000 2.118 451 Q HA -0.362 3.976 4.340 -0.004 0.000 0.211 451 Q C 2.431 178.443 176.000 0.020 0.000 0.998 451 Q CA 2.590 58.398 55.803 0.008 0.000 0.872 451 Q CB -0.256 28.475 28.738 -0.011 0.000 0.925 451 Q HN 0.754 nan 8.270 nan 0.000 0.414 452 Q N 0.382 120.194 119.800 0.021 0.000 2.020 452 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 452 Q C 2.133 178.150 176.000 0.028 0.000 0.982 452 Q CA 1.207 57.023 55.803 0.022 0.000 0.838 452 Q CB -0.118 28.632 28.738 0.019 0.000 0.899 452 Q HN 0.404 nan 8.270 nan 0.000 0.423 453 L N 0.524 121.768 121.223 0.035 0.000 2.083 453 L HA -0.202 4.136 4.340 -0.004 0.000 0.209 453 L C 2.461 179.358 176.870 0.044 0.000 1.083 453 L CA 0.814 55.678 54.840 0.041 0.000 0.752 453 L CB -0.300 41.785 42.059 0.044 0.000 0.899 453 L HN 0.293 nan 8.230 nan 0.000 0.433 454 L N -1.120 120.131 121.223 0.046 0.000 2.141 454 L HA -0.195 4.143 4.340 -0.004 0.000 0.209 454 L C 2.610 179.490 176.870 0.017 0.000 1.094 454 L CA 0.766 55.628 54.840 0.037 0.000 0.763 454 L CB -0.300 41.789 42.059 0.050 0.000 0.908 454 L HN 0.248 nan 8.230 nan 0.000 0.437 455 Q N 0.345 120.155 119.800 0.017 0.000 2.079 455 Q HA -0.184 4.154 4.340 -0.004 0.000 0.200 455 Q C 2.033 178.043 176.000 0.018 0.000 0.974 455 Q CA 1.490 57.299 55.803 0.010 0.000 0.840 455 Q CB 0.043 28.788 28.738 0.011 0.000 0.898 455 Q HN 0.410 nan 8.270 nan 0.000 0.430 456 E N -0.323 119.892 120.200 0.026 0.000 2.204 456 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 456 E C 1.823 178.448 176.600 0.042 0.000 0.990 456 E CA 0.989 57.408 56.400 0.032 0.000 0.821 456 E CB -0.200 29.520 29.700 0.033 0.000 0.750 456 E HN 0.441 nan 8.360 nan 0.000 0.477 457 M N 1.444 121.072 119.600 0.047 0.000 2.108 457 M HA -0.111 4.367 4.480 -0.004 0.000 0.261 457 M C 1.204 177.543 176.300 0.066 0.000 1.066 457 M CA 1.459 56.799 55.300 0.068 0.000 1.107 457 M CB -0.241 32.404 32.600 0.074 0.000 1.356 457 M HN 0.034 nan 8.290 nan 0.000 0.406 458 T N 0.000 114.573 114.554 0.032 0.000 3.816 458 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 458 T CA 0.000 62.114 62.100 0.023 0.000 1.349 458 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658