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 3et2_1_B DATA FIRST_RESID 173 DATA SEQUENCE ADLKAFSKHI YNAYLKNFNM TKKKARSILT GKASHTAPFV IHDIETLWQA DATA SEQUENCE EKGLVWKXXV NGLPPYKEIS VHVFYRCQCT TVETVRELTE FAKSIPSFSS DATA SEQUENCE LFLNDQVTLL KYGVHEAIFA MLASIVNKDG LLVANGSGFV TREFLRSLRK DATA SEQUENCE PFSDIIEPKF EFAVKFNALE LDDSDLALFI AAIILCGDRP GLMNVPRVEA DATA SEQUENCE IQDTILRALE FHLQANHPDA QYLFPKLLQK MADLRQLVTE HAQMMQRIKK DATA SEQUENCE TETETSLHPL LQEIYKDMY 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 173 A HA 0.000 nan 4.320 nan 0.000 0.244 173 A C 0.000 177.517 177.584 -0.112 0.000 1.274 173 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 173 A CB 0.000 18.910 19.000 -0.149 0.000 0.831 174 D N 2.277 122.637 120.400 -0.066 0.000 2.336 174 D HA 0.414 5.054 4.640 0.000 0.000 0.249 174 D C 1.123 177.369 176.300 -0.090 0.000 1.213 174 D CA -0.206 53.741 54.000 -0.088 0.000 0.870 174 D CB 0.514 41.294 40.800 -0.034 0.000 1.076 174 D HN 0.419 nan 8.370 nan 0.000 0.483 175 L N 3.665 124.732 121.223 -0.259 0.000 2.017 175 L HA -0.145 4.195 4.340 0.000 0.000 0.208 175 L C 2.519 179.342 176.870 -0.078 0.000 1.073 175 L CA 0.690 55.370 54.840 -0.266 0.000 0.745 175 L CB -0.451 41.241 42.059 -0.612 0.000 0.894 175 L HN 0.409 nan 8.230 nan 0.000 0.432 176 K N 0.480 120.782 120.400 -0.164 0.000 2.049 176 K HA -0.281 4.039 4.320 0.000 0.000 0.219 176 K C 2.062 178.754 176.600 0.153 0.000 1.056 176 K CA 2.238 58.599 56.287 0.123 0.000 0.946 176 K CB -0.439 32.139 32.500 0.131 0.000 0.723 176 K HN 0.360 nan 8.250 nan 0.000 0.453 177 A N -0.134 122.754 122.820 0.113 0.000 1.968 177 A HA -0.113 4.207 4.320 0.000 0.000 0.217 177 A C 2.047 179.729 177.584 0.165 0.000 1.169 177 A CA 0.972 53.085 52.037 0.127 0.000 0.638 177 A CB -0.535 18.518 19.000 0.088 0.000 0.812 177 A HN 0.394 nan 8.150 nan 0.000 0.446 178 F N 1.142 121.105 119.950 0.022 0.000 2.146 178 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 178 F C 2.491 178.350 175.800 0.098 0.000 1.096 178 F CA 1.897 59.910 58.000 0.021 0.000 1.275 178 F CB -0.169 38.815 39.000 -0.027 0.000 1.008 178 F HN 0.194 nan 8.300 nan 0.000 0.480 179 S N 0.258 116.129 115.700 0.286 0.000 2.356 179 S HA -0.216 4.254 4.470 0.000 0.000 0.223 179 S C 1.893 176.570 174.600 0.129 0.000 1.032 179 S CA 1.503 59.811 58.200 0.181 0.000 1.005 179 S CB -0.401 62.914 63.200 0.191 0.000 0.867 179 S HN 0.219 nan 8.310 nan 0.000 0.449 180 K N 1.276 121.776 120.400 0.167 0.000 2.063 180 K HA -0.160 4.160 4.320 0.000 0.000 0.208 180 K C 1.905 178.600 176.600 0.157 0.000 1.048 180 K CA 1.767 58.169 56.287 0.191 0.000 0.928 180 K CB -0.628 31.974 32.500 0.169 0.000 0.713 180 K HN 0.570 nan 8.250 nan 0.000 0.442 181 H N -0.439 118.632 119.070 0.002 0.000 2.290 181 H HA -0.017 4.539 4.556 0.000 0.000 0.298 181 H C 1.792 177.088 175.328 -0.054 0.000 1.087 181 H CA 2.446 58.458 56.048 -0.060 0.000 1.291 181 H CB -0.089 29.584 29.762 -0.148 0.000 1.369 181 H HN 0.209 nan 8.280 nan 0.000 0.492 182 I N -0.174 120.435 120.570 0.065 0.000 2.493 182 I HA -0.254 3.916 4.170 0.000 0.000 0.254 182 I C 1.875 178.172 176.117 0.300 0.000 1.160 182 I CA 0.826 62.189 61.300 0.105 0.000 1.445 182 I CB -0.252 37.761 38.000 0.022 0.000 1.086 182 I HN 0.393 nan 8.210 nan 0.000 0.433 183 Y N 2.197 122.539 120.300 0.071 0.000 2.220 183 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 183 Y C 2.313 178.295 175.900 0.137 0.000 1.129 183 Y CA 1.313 59.458 58.100 0.075 0.000 1.161 183 Y CB -0.530 37.931 38.460 0.002 0.000 0.997 183 Y HN 0.194 nan 8.280 nan 0.000 0.522 184 N N 0.544 119.236 118.700 -0.014 0.000 2.120 184 N HA -0.143 4.597 4.740 0.000 0.000 0.188 184 N C 2.037 177.512 175.510 -0.058 0.000 1.024 184 N CA 1.506 54.475 53.050 -0.136 0.000 0.852 184 N CB -0.766 37.627 38.487 -0.158 0.000 1.003 184 N HN 0.454 nan 8.380 nan 0.000 0.424 185 A N 0.254 123.064 122.820 -0.016 0.000 1.933 185 A HA -0.191 4.129 4.320 0.000 0.000 0.218 185 A C 2.157 179.903 177.584 0.269 0.000 1.175 185 A CA 1.136 53.204 52.037 0.051 0.000 0.628 185 A CB -0.863 18.127 19.000 -0.018 0.000 0.814 185 A HN 0.439 nan 8.150 nan 0.000 0.444 186 Y N 0.399 120.874 120.300 0.291 0.000 2.133 186 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 186 Y C 1.939 177.903 175.900 0.106 0.000 1.134 186 Y CA 1.770 59.996 58.100 0.210 0.000 1.133 186 Y CB -0.421 38.198 38.460 0.264 0.000 0.987 186 Y HN 0.185 nan 8.280 nan 0.000 0.502 187 L N 0.997 122.378 121.223 0.263 0.000 2.081 187 L HA -0.270 4.070 4.340 0.000 0.000 0.212 187 L C 2.289 179.117 176.870 -0.070 0.000 1.080 187 L CA 2.267 57.136 54.840 0.048 0.000 0.754 187 L CB -0.657 41.332 42.059 -0.117 0.000 0.893 187 L HN 0.340 nan 8.230 nan 0.000 0.433 188 K N -1.659 118.684 120.400 -0.096 0.000 2.417 188 K HA 0.038 4.358 4.320 0.000 0.000 0.196 188 K C 0.979 177.461 176.600 -0.197 0.000 1.023 188 K CA 0.370 56.581 56.287 -0.127 0.000 1.122 188 K CB 0.156 32.590 32.500 -0.111 0.000 0.850 188 K HN 0.278 nan 8.250 nan 0.000 0.521 189 N N -0.017 118.479 118.700 -0.341 0.000 2.297 189 N HA 0.122 4.862 4.740 0.000 0.000 0.208 189 N C -0.966 174.096 175.510 -0.748 0.000 1.176 189 N CA 0.107 52.822 53.050 -0.558 0.000 0.882 189 N CB 0.578 38.653 38.487 -0.688 0.000 1.134 189 N HN 0.042 nan 8.380 nan 0.000 0.489 190 F N 1.426 121.205 119.950 -0.285 0.000 2.375 190 F HA 0.361 4.888 4.527 0.000 0.000 0.361 190 F C 1.371 177.038 175.800 -0.221 0.000 1.117 190 F CA -1.064 56.748 58.000 -0.314 0.000 1.037 190 F CB 1.119 39.788 39.000 -0.552 0.000 1.192 190 F HN -0.212 nan 8.300 nan 0.000 0.452 191 N N 2.266 120.972 118.700 0.010 0.000 2.120 191 N HA -0.153 4.587 4.740 0.000 0.000 0.188 191 N C 0.625 176.143 175.510 0.013 0.000 1.024 191 N CA 1.192 54.240 53.050 -0.003 0.000 0.852 191 N CB 0.015 38.499 38.487 -0.004 0.000 1.003 191 N HN 0.553 nan 8.380 nan 0.000 0.424 192 M N 1.416 121.028 119.600 0.021 0.000 2.111 192 M HA 0.210 4.690 4.480 0.000 0.000 0.351 192 M C -0.237 176.073 176.300 0.015 0.000 1.214 192 M CA -0.409 54.903 55.300 0.019 0.000 1.120 192 M CB 0.394 33.003 32.600 0.015 0.000 1.443 192 M HN 0.160 nan 8.290 nan 0.000 0.429 193 T N 0.998 115.584 114.554 0.052 0.000 2.770 193 T HA 0.333 4.683 4.350 0.000 0.000 0.281 193 T C 0.921 175.691 174.700 0.117 0.000 0.981 193 T CA -0.554 61.615 62.100 0.116 0.000 0.955 193 T CB 0.860 69.840 68.868 0.187 0.000 1.060 193 T HN 0.760 nan 8.240 nan 0.000 0.531 194 K N 0.018 120.515 120.400 0.163 0.000 2.155 194 K HA 0.003 4.323 4.320 0.000 0.000 0.203 194 K C 2.315 178.975 176.600 0.101 0.000 1.052 194 K CA 0.822 57.182 56.287 0.122 0.000 0.948 194 K CB -0.135 32.440 32.500 0.124 0.000 0.728 194 K HN 0.636 nan 8.250 nan 0.000 0.448 195 K N 1.003 121.474 120.400 0.117 0.000 2.002 195 K HA -0.179 4.141 4.320 0.000 0.000 0.209 195 K C 1.828 178.470 176.600 0.070 0.000 1.048 195 K CA 1.735 58.077 56.287 0.092 0.000 0.930 195 K CB 0.061 32.628 32.500 0.111 0.000 0.714 195 K HN 0.024 nan 8.250 nan 0.000 0.438 196 K N 0.070 120.513 120.400 0.072 0.000 2.032 196 K HA -0.143 4.177 4.320 0.000 0.000 0.209 196 K C 2.178 178.808 176.600 0.050 0.000 1.048 196 K CA 1.436 57.755 56.287 0.053 0.000 0.927 196 K CB -0.231 32.298 32.500 0.048 0.000 0.712 196 K HN 0.221 nan 8.250 nan 0.000 0.441 197 A N 1.608 124.464 122.820 0.060 0.000 1.908 197 A HA -0.183 4.137 4.320 0.000 0.000 0.218 197 A C 2.052 179.672 177.584 0.059 0.000 1.181 197 A CA 1.408 53.484 52.037 0.064 0.000 0.627 197 A CB -0.341 18.704 19.000 0.074 0.000 0.818 197 A HN 0.121 nan 8.150 nan 0.000 0.445 198 R N 0.247 120.779 120.500 0.055 0.000 2.115 198 R HA -0.084 4.256 4.340 0.000 0.000 0.230 198 R C 2.600 178.913 176.300 0.022 0.000 1.111 198 R CA 1.610 57.734 56.100 0.041 0.000 0.976 198 R CB -1.075 29.248 30.300 0.039 0.000 0.870 198 R HN 0.745 nan 8.270 nan 0.000 0.445 199 S N 0.226 115.938 115.700 0.020 0.000 2.406 199 S HA -0.002 4.468 4.470 0.000 0.000 0.228 199 S C 2.087 176.683 174.600 -0.006 0.000 1.020 199 S CA 0.577 58.779 58.200 0.003 0.000 0.965 199 S CB -0.226 62.977 63.200 0.006 0.000 0.798 199 S HN 0.219 nan 8.310 nan 0.000 0.488 200 I N 0.812 121.388 120.570 0.010 0.000 2.406 200 I HA 0.001 4.171 4.170 0.000 0.000 0.249 200 I C 2.125 178.237 176.117 -0.009 0.000 1.122 200 I CA 0.839 62.144 61.300 0.008 0.000 1.431 200 I CB -0.229 37.788 38.000 0.029 0.000 1.087 200 I HN 0.275 nan 8.210 nan 0.000 0.424 201 L N 0.230 121.454 121.223 0.001 0.000 2.240 201 L HA -0.094 4.246 4.340 0.000 0.000 0.211 201 L C 2.542 179.381 176.870 -0.051 0.000 1.106 201 L CA 1.375 56.198 54.840 -0.027 0.000 0.793 201 L CB -0.593 41.483 42.059 0.028 0.000 0.927 201 L HN 0.360 nan 8.230 nan 0.000 0.446 202 T N -4.256 110.278 114.554 -0.033 0.000 3.067 202 T HA 0.187 4.537 4.350 0.000 0.000 0.257 202 T C 1.505 176.172 174.700 -0.055 0.000 1.105 202 T CA 0.491 62.567 62.100 -0.040 0.000 1.104 202 T CB 0.368 69.219 68.868 -0.027 0.000 0.925 202 T HN 0.381 nan 8.240 nan 0.000 0.498 203 G N 0.965 109.729 108.800 -0.060 0.000 2.136 203 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 203 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 203 G C 0.123 174.953 174.900 -0.116 0.000 0.989 203 G CA 0.393 45.447 45.100 -0.076 0.000 0.682 203 G HN 0.615 nan 8.290 nan 0.000 0.522 204 K N -0.217 120.126 120.400 -0.095 0.000 2.727 204 K HA 0.913 5.233 4.320 0.000 0.000 0.299 204 K C 1.672 178.203 176.600 -0.115 0.000 0.996 204 K CA 0.785 57.008 56.287 -0.107 0.000 1.212 204 K CB -0.345 32.118 32.500 -0.063 0.000 1.529 204 K HN 1.542 nan 8.250 nan 0.000 0.646 205 A N -0.261 122.512 122.820 -0.079 0.000 5.778 205 A HA -0.350 3.970 4.320 0.000 0.000 0.313 205 A C 1.622 179.165 177.584 -0.069 0.000 1.849 205 A CA 1.810 53.815 52.037 -0.054 0.000 0.746 205 A CB -2.280 16.707 19.000 -0.023 0.000 1.308 205 A HN 0.643 nan 8.150 nan 0.000 0.397 206 S N -1.227 114.461 115.700 -0.019 0.000 2.506 206 S HA -0.087 4.383 4.470 0.000 0.000 0.312 206 S C 0.925 175.557 174.600 0.054 0.000 1.079 206 S CA 2.799 61.012 58.200 0.023 0.000 1.755 206 S CB -0.355 62.869 63.200 0.038 0.000 1.371 206 S HN 1.944 nan 8.310 nan 0.000 0.430 207 H N -3.377 115.692 119.070 -0.002 0.000 2.826 207 H HA 0.269 4.825 4.556 0.000 0.000 0.255 207 H C -1.634 173.691 175.328 -0.005 0.000 1.441 207 H CA -0.024 56.021 56.048 -0.005 0.000 1.108 207 H CB 0.159 29.917 29.762 -0.006 0.000 1.754 207 H HN 0.579 nan 8.280 nan 0.000 0.500 208 T N -0.094 114.612 114.554 0.254 0.000 1.707 208 T HA 0.111 4.461 4.350 0.000 0.000 0.639 208 T C -0.549 174.198 174.700 0.078 0.000 0.934 208 T CA 0.337 62.498 62.100 0.103 0.000 3.388 208 T CB -1.205 67.697 68.868 0.056 0.000 1.984 208 T HN 0.911 nan 8.240 nan 0.000 0.452 209 A N 4.405 127.265 122.820 0.068 0.000 2.302 209 A HA 0.803 5.123 4.320 0.000 0.000 0.285 209 A C -1.931 175.684 177.584 0.052 0.000 1.105 209 A CA -1.437 50.626 52.037 0.044 0.000 0.816 209 A CB 0.106 19.126 19.000 0.033 0.000 1.067 209 A HN 0.539 nan 8.150 nan 0.000 0.489 210 P HA 0.264 nan 4.420 nan 0.000 0.278 210 P C -0.648 176.744 177.300 0.154 0.000 1.238 210 P CA -0.319 62.834 63.100 0.089 0.000 0.794 210 P CB 0.257 32.020 31.700 0.106 0.000 0.955 211 F N 3.623 123.571 119.950 -0.002 0.000 2.541 211 F HA 0.091 4.618 4.527 -0.000 0.000 0.378 211 F C -0.211 175.629 175.800 0.066 0.000 1.068 211 F CA -0.572 57.436 58.000 0.013 0.000 1.199 211 F CB 0.049 39.038 39.000 -0.019 0.000 1.091 211 F HN -0.026 nan 8.300 nan 0.000 0.555 212 V N 8.707 128.488 119.914 -0.222 0.000 2.439 212 V HA 0.053 4.173 4.120 0.000 0.000 0.271 212 V C 0.624 176.376 176.094 -0.569 0.000 1.040 212 V CA -0.243 61.937 62.300 -0.199 0.000 1.002 212 V CB 0.268 32.077 31.823 -0.022 0.000 1.000 212 V HN 0.492 nan 8.190 nan 0.000 0.477 213 I N 6.750 127.079 120.570 -0.403 0.000 2.312 213 I HA 0.302 4.472 4.170 0.000 0.000 0.291 213 I C 0.796 176.681 176.117 -0.388 0.000 1.031 213 I CA -0.053 60.975 61.300 -0.452 0.000 1.293 213 I CB 0.406 38.246 38.000 -0.267 0.000 1.403 213 I HN 0.955 nan 8.210 nan 0.000 0.484 214 H N 2.407 121.117 119.070 -0.600 0.000 3.540 214 H HA 0.337 4.893 4.556 -0.000 0.000 0.259 214 H C -0.829 174.205 175.328 -0.490 0.000 1.197 214 H CA -0.580 55.196 56.048 -0.453 0.000 1.136 214 H CB 0.398 30.073 29.762 -0.145 0.000 1.605 214 H HN 0.578 nan 8.280 nan 0.000 0.657 215 D N -0.772 118.990 120.400 -1.064 0.000 2.851 215 D HA 0.112 4.752 4.640 0.000 0.000 0.339 215 D C 0.665 176.773 176.300 -0.319 0.000 1.347 215 D CA -0.688 53.037 54.000 -0.459 0.000 0.888 215 D CB 0.156 40.802 40.800 -0.256 0.000 1.431 215 D HN 0.024 nan 8.370 nan 0.000 0.509 216 I N -0.429 120.162 120.570 0.036 0.000 2.252 216 I HA -0.154 4.016 4.170 0.000 0.000 0.245 216 I C 2.275 178.444 176.117 0.086 0.000 1.102 216 I CA 1.478 62.843 61.300 0.108 0.000 1.385 216 I CB -0.273 37.796 38.000 0.116 0.000 1.064 216 I HN 0.534 nan 8.210 nan 0.000 0.414 217 E N 1.662 121.882 120.200 0.033 0.000 2.013 217 E HA -0.268 4.082 4.350 0.000 0.000 0.202 217 E C 2.131 178.843 176.600 0.187 0.000 1.018 217 E CA 3.077 59.548 56.400 0.119 0.000 0.834 217 E CB -0.527 29.206 29.700 0.056 0.000 0.770 217 E HN 0.506 nan 8.360 nan 0.000 0.459 218 T N -0.342 114.211 114.554 -0.001 0.000 2.759 218 T HA -0.219 4.131 4.350 0.000 0.000 0.269 218 T C 1.940 176.694 174.700 0.090 0.000 1.042 218 T CA 1.460 63.594 62.100 0.056 0.000 1.140 218 T CB -0.607 68.051 68.868 -0.349 0.000 0.864 218 T HN 0.232 nan 8.240 nan 0.000 0.455 219 L N 0.047 121.255 121.223 -0.024 0.000 1.994 219 L HA 0.079 4.419 4.340 0.000 0.000 0.208 219 L C 2.362 179.397 176.870 0.274 0.000 1.071 219 L CA 1.787 56.699 54.840 0.120 0.000 0.745 219 L CB -1.241 40.896 42.059 0.130 0.000 0.892 219 L HN 0.481 nan 8.230 nan 0.000 0.431 220 W N 0.683 122.028 121.300 0.075 0.000 2.338 220 W HA -0.240 4.420 4.660 0.000 0.000 0.304 220 W C 2.511 179.101 176.519 0.118 0.000 1.212 220 W CA 2.248 59.623 57.345 0.050 0.000 1.264 220 W CB -0.395 29.063 29.460 -0.004 0.000 1.142 220 W HN 0.323 nan 8.180 nan 0.000 0.512 221 Q N -0.110 119.739 119.800 0.081 0.000 2.112 221 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 221 Q C 2.452 178.427 176.000 -0.043 0.000 0.987 221 Q CA 2.097 57.824 55.803 -0.127 0.000 0.858 221 Q CB -0.763 28.072 28.738 0.161 0.000 0.905 221 Q HN 0.405 nan 8.270 nan 0.000 0.420 222 A N 1.121 124.162 122.820 0.368 0.000 1.898 222 A HA -0.193 4.127 4.320 0.000 0.000 0.216 222 A C 1.911 179.737 177.584 0.403 0.000 1.181 222 A CA 1.178 53.496 52.037 0.468 0.000 0.620 222 A CB -0.333 19.028 19.000 0.601 0.000 0.819 222 A HN 0.210 nan 8.150 nan 0.000 0.442 223 E N 0.437 120.845 120.200 0.346 0.000 2.171 223 E HA -0.182 4.168 4.350 0.000 0.000 0.197 223 E C 0.358 176.999 176.600 0.068 0.000 0.997 223 E CA 1.579 58.118 56.400 0.231 0.000 0.810 223 E CB -0.209 29.518 29.700 0.046 0.000 0.738 223 E HN 0.881 nan 8.360 nan 0.000 0.467 224 K N -0.898 119.427 120.400 -0.125 0.000 2.762 224 K HA 0.581 4.901 4.320 0.000 0.000 0.180 224 K C -0.228 176.251 176.600 -0.202 0.000 1.067 224 K CA -0.348 55.831 56.287 -0.180 0.000 0.973 224 K CB 1.001 33.310 32.500 -0.317 0.000 1.290 224 K HN 0.009 nan 8.250 nan 0.000 0.604 225 G N 2.891 111.627 108.800 -0.107 0.000 2.040 225 G HA2 0.193 4.153 3.960 0.000 0.000 0.195 225 G HA3 0.193 4.153 3.960 0.000 0.000 0.195 225 G C -0.088 174.733 174.900 -0.131 0.000 2.245 225 G CA -0.809 44.197 45.100 -0.157 0.000 0.911 225 G HN 0.258 nan 8.290 nan 0.000 0.566 226 L N -0.796 120.378 121.223 -0.082 0.000 3.888 226 L HA -0.248 4.092 4.340 0.000 0.000 0.362 226 L C 1.450 178.299 176.870 -0.035 0.000 0.963 226 L CA 2.238 57.039 54.840 -0.065 0.000 2.926 226 L CB -1.833 40.164 42.059 -0.104 0.000 0.851 226 L HN 0.679 nan 8.230 nan 0.000 0.728 227 V N 0.362 120.266 119.914 -0.016 0.000 2.649 227 V HA 0.185 4.305 4.120 0.000 0.000 0.292 227 V C 1.118 177.267 176.094 0.091 0.000 1.055 227 V CA 0.290 62.536 62.300 -0.090 0.000 1.023 227 V CB 1.183 32.918 31.823 -0.147 0.000 0.992 227 V HN 0.477 nan 8.190 nan 0.000 0.480 228 W N 1.692 123.025 121.300 0.056 0.000 2.396 228 W HA -0.306 4.354 4.660 -0.000 0.000 0.293 228 W C 0.607 177.138 176.519 0.021 0.000 1.500 228 W CA 1.077 58.446 57.345 0.041 0.000 1.481 228 W CB -1.380 28.112 29.460 0.054 0.000 0.903 228 W HN 0.529 nan 8.180 nan 0.000 0.498 233 N N 1.905 120.603 118.700 -0.004 0.000 2.370 233 N HA 0.063 4.803 4.740 0.000 0.000 0.198 233 N C 1.208 176.709 175.510 -0.016 0.000 1.156 233 N CA 0.636 53.684 53.050 -0.002 0.000 0.839 233 N CB 0.689 39.179 38.487 0.006 0.000 0.989 233 N HN 0.837 nan 8.380 nan 0.000 0.468 234 G N 0.218 109.005 108.800 -0.022 0.000 3.474 234 G HA2 0.367 4.327 3.960 0.000 0.000 0.269 234 G HA3 0.367 4.327 3.960 0.000 0.000 0.269 234 G C -0.622 174.246 174.900 -0.054 0.000 1.339 234 G CA -0.166 44.918 45.100 -0.028 0.000 1.258 234 G HN 0.258 nan 8.290 nan 0.000 0.560 235 L N -0.017 121.162 121.223 -0.073 0.000 2.422 235 L HA 0.529 4.869 4.340 0.000 0.000 0.264 235 L C -2.288 174.480 176.870 -0.170 0.000 0.984 235 L CA -1.827 52.936 54.840 -0.129 0.000 0.819 235 L CB 2.783 44.782 42.059 -0.100 0.000 1.330 235 L HN -0.111 nan 8.230 nan 0.000 0.410 236 P HA 0.153 nan 4.420 nan 0.000 0.269 236 P C -2.537 174.676 177.300 -0.145 0.000 1.211 236 P CA -0.697 62.180 63.100 -0.372 0.000 0.781 236 P CB -0.360 30.827 31.700 -0.855 0.000 0.877 237 P HA -0.086 nan 4.420 nan 0.000 0.261 237 P C -0.438 176.991 177.300 0.216 0.000 1.173 237 P CA 0.309 63.468 63.100 0.097 0.000 0.760 237 P CB -0.037 31.707 31.700 0.074 0.000 0.783 238 Y N 4.076 124.463 120.300 0.145 0.000 2.788 238 Y HA -0.099 4.451 4.550 -0.000 0.000 0.341 238 Y C 1.387 177.378 175.900 0.151 0.000 1.258 238 Y CA 1.104 59.320 58.100 0.193 0.000 1.503 238 Y CB 0.549 39.093 38.460 0.140 0.000 1.325 238 Y HN 0.339 nan 8.280 nan 0.000 0.614 239 K N 2.770 122.829 120.400 -0.569 0.000 2.703 239 K HA 0.157 4.477 4.320 0.000 0.000 0.196 239 K C -0.719 175.514 176.600 -0.610 0.000 1.457 239 K CA 0.781 56.835 56.287 -0.389 0.000 1.115 239 K CB 0.732 33.114 32.500 -0.197 0.000 1.661 239 K HN 0.878 nan 8.250 nan 0.000 0.552 240 E N -0.659 119.022 120.200 -0.865 0.000 2.421 240 E HA 0.197 4.547 4.350 0.000 0.000 0.278 240 E C 0.260 176.639 176.600 -0.368 0.000 1.141 240 E CA -0.679 55.400 56.400 -0.535 0.000 0.880 240 E CB 0.082 29.624 29.700 -0.264 0.000 1.381 240 E HN -0.255 nan 8.360 nan 0.000 0.436 241 I N 0.456 120.956 120.570 -0.116 0.000 2.163 241 I HA -0.159 4.011 4.170 0.000 0.000 0.240 241 I C 2.183 178.264 176.117 -0.060 0.000 1.081 241 I CA 1.483 62.797 61.300 0.023 0.000 1.353 241 I CB -1.595 36.460 38.000 0.092 0.000 1.054 241 I HN 0.576 nan 8.210 nan 0.000 0.407 242 S N 0.680 116.270 115.700 -0.184 0.000 2.370 242 S HA -0.118 4.352 4.470 0.000 0.000 0.226 242 S C 2.238 176.439 174.600 -0.665 0.000 1.033 242 S CA 1.210 59.217 58.200 -0.321 0.000 1.011 242 S CB -0.246 62.810 63.200 -0.240 0.000 0.852 242 S HN 0.250 nan 8.310 nan 0.000 0.457 243 V N 0.775 120.218 119.914 -0.785 0.000 2.379 243 V HA -0.134 3.986 4.120 0.000 0.000 0.245 243 V C 2.114 177.789 176.094 -0.699 0.000 1.044 243 V CA 1.958 63.659 62.300 -0.998 0.000 1.036 243 V CB -0.766 30.528 31.823 -0.881 0.000 0.664 243 V HN 0.540 nan 8.190 nan 0.000 0.453 244 H N 0.070 118.872 119.070 -0.446 0.000 2.357 244 H HA -0.186 4.370 4.556 0.000 0.000 0.296 244 H C 2.029 177.337 175.328 -0.033 0.000 1.108 244 H CA 2.402 58.376 56.048 -0.124 0.000 1.273 244 H CB -0.097 29.707 29.762 0.070 0.000 1.367 244 H HN 0.205 nan 8.280 nan 0.000 0.498 245 V N -0.060 119.859 119.914 0.009 0.000 2.379 245 V HA -0.165 3.955 4.120 0.000 0.000 0.245 245 V C 2.188 178.286 176.094 0.006 0.000 1.044 245 V CA 1.604 63.939 62.300 0.059 0.000 1.036 245 V CB -0.790 31.098 31.823 0.108 0.000 0.664 245 V HN 0.453 nan 8.190 nan 0.000 0.453 246 F N 0.210 120.032 119.950 -0.213 0.000 2.126 246 F HA -0.263 4.264 4.527 0.000 0.000 0.299 246 F C 2.287 178.075 175.800 -0.019 0.000 1.096 246 F CA 1.882 59.803 58.000 -0.132 0.000 1.255 246 F CB -0.333 38.499 39.000 -0.280 0.000 0.997 246 F HN 0.173 nan 8.300 nan 0.000 0.479 247 Y N 0.562 120.872 120.300 0.017 0.000 2.181 247 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 247 Y C 2.636 178.415 175.900 -0.202 0.000 1.146 247 Y CA 1.158 59.205 58.100 -0.089 0.000 1.164 247 Y CB -1.030 37.374 38.460 -0.093 0.000 0.982 247 Y HN -0.005 nan 8.280 nan 0.000 0.515 248 R N -0.759 119.688 120.500 -0.087 0.000 2.081 248 R HA -0.144 4.196 4.340 0.000 0.000 0.235 248 R C 2.350 178.634 176.300 -0.027 0.000 1.131 248 R CA 1.317 57.351 56.100 -0.109 0.000 0.960 248 R CB -1.281 28.941 30.300 -0.130 0.000 0.856 248 R HN 0.358 nan 8.270 nan 0.000 0.436 249 C N 0.316 119.583 119.300 -0.055 0.000 2.453 249 C HA -0.085 4.375 4.460 0.000 0.000 0.277 249 C C 2.793 177.711 174.990 -0.120 0.000 1.262 249 C CA 0.668 59.650 59.018 -0.061 0.000 1.718 249 C CB -0.849 26.851 27.740 -0.066 0.000 2.031 249 C HN 0.550 nan 8.230 nan 0.000 0.480 250 Q N -0.317 119.328 119.800 -0.260 0.000 2.096 250 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 250 Q C 2.334 178.268 176.000 -0.110 0.000 0.982 250 Q CA 2.270 57.944 55.803 -0.216 0.000 0.850 250 Q CB -0.423 28.144 28.738 -0.284 0.000 0.901 250 Q HN 0.748 nan 8.270 nan 0.000 0.422 251 C N 0.063 119.319 119.300 -0.073 0.000 2.429 251 C HA -0.108 4.352 4.460 0.000 0.000 0.277 251 C C 2.663 177.624 174.990 -0.049 0.000 1.262 251 C CA 1.640 60.624 59.018 -0.056 0.000 1.733 251 C CB -1.112 26.604 27.740 -0.039 0.000 2.010 251 C HN 0.661 nan 8.230 nan 0.000 0.483 252 T N 0.040 114.583 114.554 -0.019 0.000 2.777 252 T HA -0.120 4.230 4.350 0.000 0.000 0.266 252 T C 1.766 176.440 174.700 -0.044 0.000 1.040 252 T CA 2.168 64.268 62.100 -0.000 0.000 1.141 252 T CB -0.540 68.353 68.868 0.042 0.000 0.868 252 T HN 0.650 nan 8.240 nan 0.000 0.444 253 T N 2.012 116.526 114.554 -0.066 0.000 2.622 253 T HA -0.116 4.234 4.350 0.000 0.000 0.266 253 T C 2.173 176.778 174.700 -0.158 0.000 1.047 253 T CA 1.278 63.316 62.100 -0.103 0.000 1.159 253 T CB -0.657 68.175 68.868 -0.060 0.000 0.863 253 T HN 0.134 nan 8.240 nan 0.000 0.422 254 V N 1.461 121.259 119.914 -0.194 0.000 2.324 254 V HA -0.197 3.923 4.120 0.000 0.000 0.250 254 V C 2.569 178.564 176.094 -0.166 0.000 1.060 254 V CA 2.155 64.298 62.300 -0.262 0.000 1.042 254 V CB -0.652 30.892 31.823 -0.464 0.000 0.650 254 V HN 0.458 nan 8.190 nan 0.000 0.450 255 E N 0.438 120.572 120.200 -0.110 0.000 2.072 255 E HA -0.175 4.175 4.350 0.000 0.000 0.191 255 E C 2.156 178.727 176.600 -0.048 0.000 0.985 255 E CA 2.014 58.376 56.400 -0.062 0.000 0.801 255 E CB -0.482 29.201 29.700 -0.027 0.000 0.750 255 E HN 0.603 nan 8.360 nan 0.000 0.452 256 T N -0.089 114.433 114.554 -0.052 0.000 2.821 256 T HA -0.098 4.252 4.350 0.000 0.000 0.267 256 T C 1.889 176.566 174.700 -0.039 0.000 1.046 256 T CA 1.216 63.301 62.100 -0.025 0.000 1.139 256 T CB -0.315 68.517 68.868 -0.059 0.000 0.871 256 T HN 0.014 nan 8.240 nan 0.000 0.454 257 V N 1.565 121.413 119.914 -0.110 0.000 2.332 257 V HA -0.221 3.899 4.120 0.000 0.000 0.248 257 V C 2.665 178.719 176.094 -0.067 0.000 1.055 257 V CA 1.653 63.882 62.300 -0.119 0.000 1.038 257 V CB -0.580 31.137 31.823 -0.177 0.000 0.651 257 V HN 0.400 nan 8.190 nan 0.000 0.450 258 R N -0.291 120.170 120.500 -0.065 0.000 2.083 258 R HA -0.188 4.152 4.340 0.000 0.000 0.237 258 R C 2.358 178.627 176.300 -0.053 0.000 1.137 258 R CA 1.887 57.957 56.100 -0.051 0.000 0.951 258 R CB -0.302 29.968 30.300 -0.050 0.000 0.851 258 R HN 0.649 nan 8.270 nan 0.000 0.434 259 E N 0.593 120.768 120.200 -0.043 0.000 2.051 259 E HA -0.179 4.171 4.350 0.000 0.000 0.192 259 E C 2.129 178.680 176.600 -0.082 0.000 0.991 259 E CA 1.028 57.363 56.400 -0.107 0.000 0.799 259 E CB -0.150 29.518 29.700 -0.054 0.000 0.748 259 E HN 0.269 nan 8.360 nan 0.000 0.449 260 L N 0.892 122.178 121.223 0.104 0.000 2.079 260 L HA -0.201 4.139 4.340 0.000 0.000 0.210 260 L C 2.554 179.457 176.870 0.056 0.000 1.081 260 L CA 1.201 56.152 54.840 0.185 0.000 0.752 260 L CB -0.592 41.543 42.059 0.126 0.000 0.896 260 L HN 0.189 nan 8.230 nan 0.000 0.433 261 T N -1.188 113.355 114.554 -0.019 0.000 2.746 261 T HA -0.139 4.211 4.350 0.000 0.000 0.267 261 T C 1.790 176.428 174.700 -0.102 0.000 1.039 261 T CA 1.074 63.139 62.100 -0.059 0.000 1.142 261 T CB -0.076 68.778 68.868 -0.023 0.000 0.866 261 T HN 0.276 nan 8.240 nan 0.000 0.444 262 E N 0.599 120.743 120.200 -0.093 0.000 2.107 262 E HA 0.001 4.351 4.350 0.000 0.000 0.191 262 E C 1.846 178.363 176.600 -0.139 0.000 0.982 262 E CA 0.514 56.845 56.400 -0.116 0.000 0.809 262 E CB -0.461 29.162 29.700 -0.127 0.000 0.756 262 E HN 0.520 nan 8.360 nan 0.000 0.459 263 F N 1.987 121.760 119.950 -0.295 0.000 2.069 263 F HA -0.189 4.338 4.527 0.000 0.000 0.298 263 F C 2.238 177.896 175.800 -0.236 0.000 1.113 263 F CA 1.710 59.548 58.000 -0.270 0.000 1.214 263 F CB -0.606 38.258 39.000 -0.226 0.000 0.978 263 F HN -0.016 nan 8.300 nan 0.000 0.474 264 A N 0.526 123.050 122.820 -0.494 0.000 1.908 264 A HA -0.251 4.069 4.320 0.000 0.000 0.218 264 A C 2.224 179.277 177.584 -0.884 0.000 1.181 264 A CA 2.020 53.489 52.037 -0.948 0.000 0.627 264 A CB -0.865 17.393 19.000 -1.237 0.000 0.818 264 A HN 0.524 nan 8.150 nan 0.000 0.445 265 K N 0.205 120.320 120.400 -0.475 0.000 2.360 265 K HA -0.054 4.266 4.320 0.000 0.000 0.201 265 K C 1.325 177.869 176.600 -0.094 0.000 1.046 265 K CA 1.311 57.532 56.287 -0.110 0.000 0.940 265 K CB -0.094 32.388 32.500 -0.031 0.000 0.748 265 K HN 0.452 nan 8.250 nan 0.000 0.465 266 S N 0.416 115.988 115.700 -0.214 0.000 2.540 266 S HA 0.193 4.663 4.470 0.000 0.000 0.218 266 S C 0.483 175.019 174.600 -0.106 0.000 0.977 266 S CA -0.221 57.900 58.200 -0.132 0.000 0.918 266 S CB 0.231 63.325 63.200 -0.177 0.000 0.806 266 S HN 0.138 nan 8.310 nan 0.000 0.496 267 I N 3.108 123.528 120.570 -0.249 0.000 2.379 267 I HA 0.154 4.324 4.170 0.000 0.000 0.290 267 I C -1.477 174.607 176.117 -0.055 0.000 1.063 267 I CA -2.276 58.897 61.300 -0.212 0.000 1.351 267 I CB 1.223 39.064 38.000 -0.265 0.000 1.410 267 I HN -0.038 nan 8.210 nan 0.000 0.505 268 P HA -0.345 nan 4.420 nan 0.000 0.220 268 P C 1.330 178.643 177.300 0.022 0.000 0.849 268 P CA 1.593 64.637 63.100 -0.093 0.000 1.048 268 P CB 0.064 31.768 31.700 0.007 0.000 0.727 269 S N -3.083 112.668 115.700 0.084 0.000 2.605 269 S HA 0.059 4.529 4.470 0.000 0.000 0.217 269 S C 1.464 176.104 174.600 0.066 0.000 0.958 269 S CA -0.407 57.825 58.200 0.054 0.000 0.919 269 S CB -1.235 61.990 63.200 0.041 0.000 0.780 269 S HN 0.036 nan 8.310 nan 0.000 0.507 270 F N 2.105 122.033 119.950 -0.037 0.000 2.102 270 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 270 F C 2.293 178.061 175.800 -0.054 0.000 1.105 270 F CA 1.801 59.776 58.000 -0.042 0.000 1.239 270 F CB -0.468 38.496 39.000 -0.059 0.000 0.991 270 F HN 0.216 nan 8.300 nan 0.000 0.474 271 S N -0.418 115.385 115.700 0.170 0.000 2.474 271 S HA -0.167 4.303 4.470 0.000 0.000 0.235 271 S C 2.129 176.663 174.600 -0.111 0.000 0.997 271 S CA 1.044 59.271 58.200 0.046 0.000 0.949 271 S CB -0.616 62.627 63.200 0.072 0.000 0.766 271 S HN 0.621 nan 8.310 nan 0.000 0.517 272 S N 1.178 116.801 115.700 -0.128 0.000 2.453 272 S HA 0.098 4.568 4.470 0.000 0.000 0.231 272 S C 0.663 175.081 174.600 -0.304 0.000 1.005 272 S CA 0.044 58.129 58.200 -0.191 0.000 0.949 272 S CB -0.602 62.520 63.200 -0.131 0.000 0.774 272 S HN 0.362 nan 8.310 nan 0.000 0.510 273 L N 1.286 122.329 121.223 -0.300 0.000 2.467 273 L HA 0.303 4.643 4.340 0.000 0.000 0.270 273 L C 0.307 176.983 176.870 -0.323 0.000 1.205 273 L CA -0.733 53.924 54.840 -0.304 0.000 0.828 273 L CB 0.010 41.859 42.059 -0.349 0.000 1.101 273 L HN 0.153 nan 8.230 nan 0.000 0.479 274 F N 0.795 120.672 119.950 -0.122 0.000 2.450 274 F HA 0.026 4.553 4.527 -0.000 0.000 0.339 274 F C 1.114 176.853 175.800 -0.102 0.000 1.146 274 F CA -0.162 57.785 58.000 -0.088 0.000 1.267 274 F CB 0.385 39.351 39.000 -0.057 0.000 1.178 274 F HN 0.276 nan 8.300 nan 0.000 0.585 275 L N 2.461 123.790 121.223 0.175 0.000 2.081 275 L HA -0.290 4.050 4.340 0.000 0.000 0.212 275 L C 2.308 179.214 176.870 0.059 0.000 1.080 275 L CA 1.580 56.467 54.840 0.077 0.000 0.754 275 L CB -1.039 41.075 42.059 0.091 0.000 0.893 275 L HN 0.695 nan 8.230 nan 0.000 0.433 276 N N -1.416 117.332 118.700 0.080 0.000 2.166 276 N HA -0.196 4.544 4.740 0.000 0.000 0.186 276 N C 1.348 176.884 175.510 0.042 0.000 1.019 276 N CA 1.595 54.676 53.050 0.051 0.000 0.856 276 N CB -0.655 37.852 38.487 0.032 0.000 0.993 276 N HN 0.309 nan 8.380 nan 0.000 0.426 277 D N 0.859 121.275 120.400 0.027 0.000 2.149 277 D HA -0.058 4.582 4.640 0.000 0.000 0.201 277 D C 2.090 178.352 176.300 -0.064 0.000 0.972 277 D CA 0.655 54.648 54.000 -0.011 0.000 0.835 277 D CB -0.148 40.633 40.800 -0.032 0.000 0.966 277 D HN 0.420 nan 8.370 nan 0.000 0.476 278 Q N 0.305 120.013 119.800 -0.154 0.000 2.045 278 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 278 Q C 2.371 178.433 176.000 0.104 0.000 0.991 278 Q CA 1.124 56.815 55.803 -0.187 0.000 0.851 278 Q CB -0.161 28.458 28.738 -0.197 0.000 0.911 278 Q HN 0.133 nan 8.270 nan 0.000 0.418 279 V N 0.550 120.513 119.914 0.082 0.000 2.287 279 V HA -0.303 3.817 4.120 0.000 0.000 0.248 279 V C 2.257 178.415 176.094 0.107 0.000 1.053 279 V CA 2.263 64.618 62.300 0.093 0.000 1.027 279 V CB -0.837 31.024 31.823 0.064 0.000 0.646 279 V HN 0.476 nan 8.190 nan 0.000 0.447 280 T N 0.268 114.889 114.554 0.111 0.000 2.684 280 T HA -0.152 4.198 4.350 0.000 0.000 0.267 280 T C 1.849 176.680 174.700 0.218 0.000 1.036 280 T CA 1.682 63.885 62.100 0.173 0.000 1.148 280 T CB -0.301 68.650 68.868 0.138 0.000 0.863 280 T HN 0.309 nan 8.240 nan 0.000 0.436 281 L N 0.322 121.649 121.223 0.174 0.000 2.017 281 L HA -0.068 4.272 4.340 0.000 0.000 0.208 281 L C 2.505 179.499 176.870 0.207 0.000 1.073 281 L CA 1.224 56.189 54.840 0.208 0.000 0.745 281 L CB -0.629 41.585 42.059 0.258 0.000 0.894 281 L HN 0.259 nan 8.230 nan 0.000 0.432 282 L N -0.235 121.108 121.223 0.200 0.000 2.056 282 L HA -0.219 4.121 4.340 0.000 0.000 0.207 282 L C 2.740 179.638 176.870 0.047 0.000 1.078 282 L CA 1.226 56.136 54.840 0.117 0.000 0.749 282 L CB -0.591 41.535 42.059 0.111 0.000 0.901 282 L HN 0.270 nan 8.230 nan 0.000 0.433 283 K N 0.173 120.594 120.400 0.035 0.000 2.034 283 K HA -0.252 4.068 4.320 0.000 0.000 0.214 283 K C 1.931 178.442 176.600 -0.149 0.000 1.051 283 K CA 2.059 58.291 56.287 -0.091 0.000 0.931 283 K CB -0.252 32.164 32.500 -0.141 0.000 0.715 283 K HN 0.228 nan 8.250 nan 0.000 0.446 284 Y N -1.061 119.255 120.300 0.026 0.000 2.490 284 Y HA 0.147 4.697 4.550 0.000 0.000 0.281 284 Y C 1.981 177.881 175.900 -0.000 0.000 1.174 284 Y CA 0.616 58.727 58.100 0.017 0.000 1.295 284 Y CB 0.869 39.335 38.460 0.010 0.000 1.062 284 Y HN 0.261 nan 8.280 nan 0.000 0.522 285 G N -1.235 107.628 108.800 0.104 0.000 2.759 285 G HA2 -0.007 3.953 3.960 0.000 0.000 0.208 285 G HA3 -0.007 3.953 3.960 0.000 0.000 0.208 285 G C 1.499 176.366 174.900 -0.055 0.000 1.076 285 G CA 0.637 45.758 45.100 0.035 0.000 0.789 285 G HN 0.236 nan 8.290 nan 0.000 0.546 286 V N -1.192 118.671 119.914 -0.087 0.000 2.343 286 V HA -0.140 3.980 4.120 0.000 0.000 0.247 286 V C 2.222 178.100 176.094 -0.359 0.000 1.051 286 V CA 2.262 64.444 62.300 -0.195 0.000 1.036 286 V CB -1.204 30.483 31.823 -0.227 0.000 0.654 286 V HN 0.326 nan 8.190 nan 0.000 0.451 287 H N 0.836 119.694 119.070 -0.352 0.000 2.387 287 H HA -0.041 4.515 4.556 0.000 0.000 0.299 287 H C 2.429 177.157 175.328 -0.999 0.000 1.090 287 H CA 2.113 57.731 56.048 -0.717 0.000 1.332 287 H CB -0.058 29.329 29.762 -0.625 0.000 1.386 287 H HN 0.563 nan 8.280 nan 0.000 0.516 288 E N 0.086 120.022 120.200 -0.440 0.000 2.077 288 E HA -0.166 4.184 4.350 0.000 0.000 0.193 288 E C 2.409 178.833 176.600 -0.293 0.000 0.989 288 E CA 0.778 56.972 56.400 -0.343 0.000 0.800 288 E CB -0.073 29.525 29.700 -0.170 0.000 0.746 288 E HN 0.515 nan 8.360 nan 0.000 0.452 289 A N 1.153 123.827 122.820 -0.244 0.000 1.898 289 A HA -0.158 4.162 4.320 0.000 0.000 0.216 289 A C 2.179 179.639 177.584 -0.207 0.000 1.181 289 A CA 1.002 52.936 52.037 -0.170 0.000 0.620 289 A CB -0.554 18.376 19.000 -0.117 0.000 0.819 289 A HN 0.123 nan 8.150 nan 0.000 0.442 290 I N -1.134 119.250 120.570 -0.310 0.000 2.163 290 I HA -0.257 3.913 4.170 0.000 0.000 0.243 290 I C 2.189 178.258 176.117 -0.080 0.000 1.085 290 I CA 1.310 62.457 61.300 -0.254 0.000 1.347 290 I CB -0.410 37.379 38.000 -0.351 0.000 1.044 290 I HN 0.285 nan 8.210 nan 0.000 0.408 291 F N 1.000 120.819 119.950 -0.220 0.000 2.171 291 F HA -0.149 4.378 4.527 0.000 0.000 0.300 291 F C 2.620 178.251 175.800 -0.281 0.000 1.090 291 F CA 0.800 58.628 58.000 -0.286 0.000 1.293 291 F CB -1.664 37.082 39.000 -0.422 0.000 1.013 291 F HN 0.034 nan 8.300 nan 0.000 0.486 292 A N -0.009 122.756 122.820 -0.091 0.000 1.902 292 A HA -0.184 4.136 4.320 0.000 0.000 0.217 292 A C 2.315 179.894 177.584 -0.008 0.000 1.181 292 A CA 1.642 53.615 52.037 -0.108 0.000 0.623 292 A CB -0.740 18.298 19.000 0.063 0.000 0.818 292 A HN 0.320 nan 8.150 nan 0.000 0.443 293 M N -1.279 118.308 119.600 -0.022 0.000 2.254 293 M HA -0.054 4.426 4.480 0.000 0.000 0.265 293 M C 2.090 178.383 176.300 -0.011 0.000 1.066 293 M CA 0.909 56.185 55.300 -0.039 0.000 1.123 293 M CB -0.395 32.089 32.600 -0.192 0.000 1.388 293 M HN 0.422 nan 8.290 nan 0.000 0.425 294 L N 1.053 122.272 121.223 -0.007 0.000 2.129 294 L HA -0.178 4.162 4.340 0.000 0.000 0.212 294 L C 2.517 179.396 176.870 0.015 0.000 1.087 294 L CA 1.995 56.826 54.840 -0.015 0.000 0.757 294 L CB -0.708 41.330 42.059 -0.035 0.000 0.896 294 L HN 0.235 nan 8.230 nan 0.000 0.434 295 A N -1.930 120.942 122.820 0.087 0.000 1.969 295 A HA -0.163 4.157 4.320 0.000 0.000 0.218 295 A C 2.364 180.030 177.584 0.136 0.000 1.169 295 A CA 1.702 53.828 52.037 0.149 0.000 0.635 295 A CB -0.725 18.453 19.000 0.297 0.000 0.810 295 A HN 0.525 nan 8.150 nan 0.000 0.445 296 S N 0.181 115.954 115.700 0.121 0.000 2.370 296 S HA -0.163 4.307 4.470 0.000 0.000 0.226 296 S C 1.610 176.264 174.600 0.091 0.000 1.033 296 S CA 1.576 59.840 58.200 0.105 0.000 1.011 296 S CB -0.565 62.691 63.200 0.094 0.000 0.852 296 S HN 0.843 nan 8.310 nan 0.000 0.457 297 I N -1.090 119.523 120.570 0.072 0.000 3.861 297 I HA 0.363 4.533 4.170 0.000 0.000 0.329 297 I C -0.204 175.982 176.117 0.116 0.000 1.321 297 I CA -0.189 61.160 61.300 0.082 0.000 1.126 297 I CB 0.115 38.143 38.000 0.047 0.000 1.018 297 I HN -0.061 nan 8.210 nan 0.000 0.407 298 V N 2.660 122.648 119.914 0.124 0.000 2.769 298 V HA 0.490 4.610 4.120 0.000 0.000 0.312 298 V C -0.629 175.615 176.094 0.249 0.000 1.061 298 V CA -0.464 61.943 62.300 0.177 0.000 0.931 298 V CB 2.161 34.022 31.823 0.063 0.000 1.010 298 V HN 0.687 nan 8.190 nan 0.000 0.433 299 N N 2.346 121.257 118.700 0.352 0.000 3.038 299 N HA 0.361 5.101 4.740 0.000 0.000 0.307 299 N C 0.391 176.076 175.510 0.292 0.000 1.441 299 N CA -0.902 52.316 53.050 0.280 0.000 0.772 299 N CB 0.717 39.335 38.487 0.217 0.000 1.651 299 N HN 0.207 nan 8.380 nan 0.000 0.593 300 K N -0.987 119.514 120.400 0.169 0.000 2.293 300 K HA -0.089 4.231 4.320 0.000 0.000 0.204 300 K C -0.141 176.447 176.600 -0.020 0.000 1.045 300 K CA 1.744 58.077 56.287 0.076 0.000 0.933 300 K CB -0.296 32.230 32.500 0.044 0.000 0.736 300 K HN 0.574 nan 8.250 nan 0.000 0.463 301 D N -1.407 119.048 120.400 0.092 0.000 2.433 301 D HA 0.232 4.872 4.640 0.000 0.000 0.211 301 D C 0.480 176.876 176.300 0.160 0.000 1.114 301 D CA 0.762 54.818 54.000 0.092 0.000 0.837 301 D CB 1.159 42.053 40.800 0.156 0.000 0.984 301 D HN 0.302 nan 8.370 nan 0.000 0.505 302 G N 0.632 109.552 108.800 0.200 0.000 2.333 302 G HA2 0.359 4.319 3.960 0.000 0.000 0.288 302 G HA3 0.359 4.319 3.960 0.000 0.000 0.288 302 G C -1.977 172.881 174.900 -0.070 0.000 1.286 302 G CA -0.715 44.326 45.100 -0.098 0.000 0.865 302 G HN 0.133 nan 8.290 nan 0.000 0.506 303 L N -1.655 119.295 121.223 -0.455 0.000 2.409 303 L HA 0.899 5.239 4.340 0.000 0.000 0.262 303 L C -0.483 176.232 176.870 -0.258 0.000 0.992 303 L CA -1.311 53.412 54.840 -0.194 0.000 0.817 303 L CB 1.827 43.839 42.059 -0.078 0.000 1.350 303 L HN 0.581 nan 8.230 nan 0.000 0.411 304 L N 3.194 124.447 121.223 0.049 0.000 2.456 304 L HA 0.515 4.855 4.340 0.000 0.000 0.272 304 L C 0.329 177.202 176.870 0.005 0.000 1.189 304 L CA -0.230 54.669 54.840 0.099 0.000 0.846 304 L CB 1.154 43.294 42.059 0.135 0.000 1.111 304 L HN 0.675 nan 8.230 nan 0.000 0.475 305 V N 0.066 119.960 119.914 -0.033 0.000 3.158 305 V HA 0.887 5.007 4.120 0.000 0.000 0.311 305 V C 0.142 176.130 176.094 -0.177 0.000 1.181 305 V CA -0.743 61.521 62.300 -0.060 0.000 1.054 305 V CB 1.470 33.275 31.823 -0.030 0.000 1.085 305 V HN 1.071 nan 8.190 nan 0.000 0.446 306 A N 1.667 124.367 122.820 -0.199 0.000 2.183 306 A HA -0.179 4.141 4.320 0.000 0.000 0.278 306 A C 0.816 178.313 177.584 -0.145 0.000 1.404 306 A CA 1.129 52.975 52.037 -0.317 0.000 0.737 306 A CB -2.529 15.960 19.000 -0.851 0.000 1.172 306 A HN 2.491 nan 8.150 nan 0.000 0.338 307 N N -0.884 117.790 118.700 -0.044 0.000 2.693 307 N HA -0.063 4.677 4.740 0.000 0.000 0.255 307 N C 1.625 177.124 175.510 -0.018 0.000 0.975 307 N CA 3.016 56.057 53.050 -0.016 0.000 0.792 307 N CB -1.054 37.432 38.487 -0.002 0.000 0.931 307 N HN 2.487 nan 8.380 nan 0.000 0.541 308 G N -2.445 106.342 108.800 -0.021 0.000 2.195 308 G HA2 -0.333 3.627 3.960 0.000 0.000 0.246 308 G HA3 -0.333 3.627 3.960 0.000 0.000 0.246 308 G C 0.895 175.790 174.900 -0.009 0.000 0.984 308 G CA 0.972 46.075 45.100 0.005 0.000 0.633 308 G HN 1.288 nan 8.290 nan 0.000 0.525 309 S N -0.135 115.528 115.700 -0.062 0.000 2.561 309 S HA 0.525 4.995 4.470 0.000 0.000 0.225 309 S C 1.186 175.751 174.600 -0.058 0.000 0.977 309 S CA 1.156 59.321 58.200 -0.059 0.000 0.926 309 S CB 0.502 63.652 63.200 -0.083 0.000 0.769 309 S HN 1.803 nan 8.310 nan 0.000 0.533 310 G N -0.062 108.678 108.800 -0.100 0.000 2.658 310 G HA2 0.643 4.603 3.960 0.000 0.000 0.292 310 G HA3 0.643 4.603 3.960 0.000 0.000 0.292 310 G C -1.879 173.060 174.900 0.066 0.000 1.320 310 G CA -1.020 44.038 45.100 -0.070 0.000 0.933 310 G HN 0.271 nan 8.290 nan 0.000 0.476 311 F N 1.451 121.347 119.950 -0.090 0.000 2.745 311 F HA 0.508 5.035 4.527 -0.000 0.000 0.343 311 F C -0.715 175.071 175.800 -0.023 0.000 1.196 311 F CA -0.685 57.295 58.000 -0.033 0.000 1.021 311 F CB 1.801 40.789 39.000 -0.020 0.000 1.297 311 F HN 0.345 nan 8.300 nan 0.000 0.486 312 V N 4.553 124.258 119.914 -0.348 0.000 2.465 312 V HA 0.324 4.444 4.120 0.000 0.000 0.279 312 V C 0.418 176.338 176.094 -0.290 0.000 1.045 312 V CA -0.351 61.849 62.300 -0.166 0.000 0.938 312 V CB 1.586 33.447 31.823 0.062 0.000 0.986 312 V HN 0.798 nan 8.190 nan 0.000 0.467 313 T N 2.593 117.134 114.554 -0.021 0.000 2.910 313 T HA 0.265 4.615 4.350 0.000 0.000 0.293 313 T C 1.052 175.801 174.700 0.082 0.000 1.015 313 T CA -0.358 61.766 62.100 0.039 0.000 1.094 313 T CB 1.035 70.007 68.868 0.174 0.000 0.968 313 T HN 0.659 nan 8.240 nan 0.000 0.521 314 R N 1.126 121.587 120.500 -0.063 0.000 2.092 314 R HA -0.101 4.239 4.340 0.000 0.000 0.231 314 R C 2.270 178.528 176.300 -0.070 0.000 1.119 314 R CA 1.708 57.679 56.100 -0.215 0.000 0.970 314 R CB -0.312 29.572 30.300 -0.693 0.000 0.864 314 R HN 0.960 nan 8.270 nan 0.000 0.440 315 E N -0.262 119.934 120.200 -0.008 0.000 2.049 315 E HA -0.266 4.084 4.350 0.000 0.000 0.198 315 E C 1.699 178.373 176.600 0.122 0.000 1.007 315 E CA 1.670 58.099 56.400 0.049 0.000 0.809 315 E CB -0.307 29.438 29.700 0.074 0.000 0.749 315 E HN 0.353 nan 8.360 nan 0.000 0.450 316 F N 1.421 121.394 119.950 0.038 0.000 2.065 316 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 316 F C 2.016 177.850 175.800 0.058 0.000 1.112 316 F CA 1.694 59.728 58.000 0.056 0.000 1.212 316 F CB -0.548 38.493 39.000 0.069 0.000 0.975 316 F HN 0.041 nan 8.300 nan 0.000 0.476 317 L N -0.043 121.155 121.223 -0.043 0.000 2.043 317 L HA -0.260 4.080 4.340 0.000 0.000 0.212 317 L C 2.687 179.498 176.870 -0.098 0.000 1.075 317 L CA 1.621 56.392 54.840 -0.115 0.000 0.752 317 L CB -0.653 41.460 42.059 0.091 0.000 0.891 317 L HN 0.079 nan 8.230 nan 0.000 0.432 318 R N -0.445 120.030 120.500 -0.042 0.000 2.189 318 R HA -0.110 4.230 4.340 0.000 0.000 0.223 318 R C 2.351 178.624 176.300 -0.044 0.000 1.092 318 R CA 1.375 57.459 56.100 -0.027 0.000 0.989 318 R CB -0.187 30.103 30.300 -0.016 0.000 0.876 318 R HN 0.448 nan 8.270 nan 0.000 0.457 319 S N -0.146 115.503 115.700 -0.085 0.000 2.593 319 S HA 0.102 4.572 4.470 0.000 0.000 0.217 319 S C 0.888 175.426 174.600 -0.103 0.000 0.966 319 S CA -0.294 57.866 58.200 -0.067 0.000 0.914 319 S CB -0.021 63.167 63.200 -0.020 0.000 0.776 319 S HN 0.063 nan 8.310 nan 0.000 0.523 320 L N 1.898 123.028 121.223 -0.154 0.000 2.473 320 L HA 0.317 4.657 4.340 0.000 0.000 0.268 320 L C 1.067 177.931 176.870 -0.011 0.000 1.215 320 L CA -0.661 54.112 54.840 -0.112 0.000 0.823 320 L CB 0.241 42.236 42.059 -0.106 0.000 1.099 320 L HN 0.266 nan 8.230 nan 0.000 0.483 321 R N 2.040 122.558 120.500 0.029 0.000 2.484 321 R HA 0.052 4.392 4.340 0.000 0.000 0.293 321 R C -0.252 176.118 176.300 0.117 0.000 1.023 321 R CA -0.287 55.853 56.100 0.067 0.000 1.037 321 R CB 0.402 30.748 30.300 0.077 0.000 0.951 321 R HN 0.464 nan 8.270 nan 0.000 0.418 322 K N 5.013 125.426 120.400 0.022 0.000 2.469 322 K HA -0.011 4.309 4.320 0.000 0.000 0.274 322 K C -1.685 174.821 176.600 -0.156 0.000 0.983 322 K CA -1.014 55.237 56.287 -0.060 0.000 0.974 322 K CB 0.618 33.075 32.500 -0.072 0.000 0.913 322 K HN 0.535 nan 8.250 nan 0.000 0.493 323 P HA 0.034 nan 4.420 nan 0.000 0.255 323 P C 0.164 177.249 177.300 -0.358 0.000 1.248 323 P CA 0.420 63.286 63.100 -0.390 0.000 0.807 323 P CB 0.162 31.579 31.700 -0.472 0.000 1.150 324 F N 0.779 120.686 119.950 -0.072 0.000 2.546 324 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 324 F C 2.140 177.935 175.800 -0.008 0.000 1.120 324 F CA 1.232 59.215 58.000 -0.028 0.000 1.456 324 F CB -1.013 37.962 39.000 -0.041 0.000 1.088 324 F HN 0.023 nan 8.300 nan 0.000 0.572 325 S N -1.905 113.852 115.700 0.095 0.000 2.548 325 S HA 0.004 4.474 4.470 0.000 0.000 0.215 325 S C 1.144 175.765 174.600 0.035 0.000 0.976 325 S CA 0.228 58.458 58.200 0.051 0.000 0.908 325 S CB -0.142 63.066 63.200 0.012 0.000 0.781 325 S HN 0.227 nan 8.310 nan 0.000 0.519 326 D N 1.389 121.797 120.400 0.013 0.000 2.367 326 D HA 0.299 4.939 4.640 0.000 0.000 0.207 326 D C 1.636 177.946 176.300 0.018 0.000 1.034 326 D CA 0.188 54.188 54.000 -0.000 0.000 0.861 326 D CB 0.106 40.880 40.800 -0.042 0.000 0.943 326 D HN 0.445 nan 8.370 nan 0.000 0.515 327 I N 0.515 121.115 120.570 0.050 0.000 2.193 327 I HA -0.102 4.068 4.170 0.000 0.000 0.240 327 I C 2.348 178.508 176.117 0.071 0.000 1.084 327 I CA 0.801 62.148 61.300 0.078 0.000 1.365 327 I CB 0.051 38.145 38.000 0.157 0.000 1.064 327 I HN -0.105 nan 8.210 nan 0.000 0.410 328 I N 0.690 121.311 120.570 0.084 0.000 3.251 328 I HA -0.159 4.011 4.170 0.000 0.000 0.277 328 I C 2.297 178.472 176.117 0.096 0.000 1.268 328 I CA 0.616 61.939 61.300 0.039 0.000 1.449 328 I CB 0.103 38.147 38.000 0.074 0.000 1.083 328 I HN 0.186 nan 8.210 nan 0.000 0.464 329 E N 1.901 122.183 120.200 0.137 0.000 2.051 329 E HA -0.166 4.184 4.350 0.000 0.000 0.192 329 E C -0.845 175.841 176.600 0.145 0.000 0.991 329 E CA 1.719 58.233 56.400 0.190 0.000 0.799 329 E CB -1.063 28.699 29.700 0.104 0.000 0.748 329 E HN 0.306 nan 8.360 nan 0.000 0.449 330 P HA -0.065 nan 4.420 nan 0.000 0.223 330 P C 0.549 177.845 177.300 -0.007 0.000 1.151 330 P CA 1.285 64.399 63.100 0.024 0.000 0.787 330 P CB 0.138 31.825 31.700 -0.022 0.000 0.788 331 K N -1.375 118.957 120.400 -0.114 0.000 2.062 331 K HA -0.009 4.311 4.320 0.000 0.000 0.205 331 K C 1.656 178.220 176.600 -0.060 0.000 1.051 331 K CA 1.158 57.316 56.287 -0.215 0.000 0.941 331 K CB -1.164 31.065 32.500 -0.452 0.000 0.719 331 K HN 0.052 nan 8.250 nan 0.000 0.440 332 F N 1.815 121.775 119.950 0.016 0.000 2.091 332 F HA -0.218 4.309 4.527 0.000 0.000 0.299 332 F C 2.032 177.871 175.800 0.066 0.000 1.103 332 F CA 1.611 59.639 58.000 0.046 0.000 1.228 332 F CB -0.446 38.571 39.000 0.029 0.000 0.984 332 F HN 0.133 nan 8.300 nan 0.000 0.477 333 E N -0.623 119.728 120.200 0.251 0.000 2.038 333 E HA -0.276 4.074 4.350 0.000 0.000 0.195 333 E C 2.102 178.792 176.600 0.149 0.000 1.000 333 E CA 1.668 58.167 56.400 0.165 0.000 0.803 333 E CB -0.599 29.177 29.700 0.126 0.000 0.750 333 E HN 0.423 nan 8.360 nan 0.000 0.448 334 F N 1.557 121.529 119.950 0.035 0.000 2.120 334 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 334 F C 2.201 178.049 175.800 0.079 0.000 1.095 334 F CA 1.636 59.656 58.000 0.034 0.000 1.249 334 F CB -0.253 38.729 39.000 -0.030 0.000 0.995 334 F HN -0.034 nan 8.300 nan 0.000 0.480 335 A N -0.202 122.713 122.820 0.158 0.000 1.930 335 A HA -0.090 4.230 4.320 0.000 0.000 0.217 335 A C 2.259 179.876 177.584 0.055 0.000 1.175 335 A CA 1.813 53.920 52.037 0.116 0.000 0.627 335 A CB -1.317 17.770 19.000 0.145 0.000 0.815 335 A HN 0.302 nan 8.150 nan 0.000 0.443 336 V N 0.347 120.303 119.914 0.070 0.000 2.307 336 V HA -0.269 3.851 4.120 0.000 0.000 0.245 336 V C 2.418 178.499 176.094 -0.021 0.000 1.045 336 V CA 2.300 64.631 62.300 0.051 0.000 1.024 336 V CB -0.732 31.136 31.823 0.074 0.000 0.651 336 V HN 0.548 nan 8.190 nan 0.000 0.449 337 K N -0.525 119.836 120.400 -0.066 0.000 2.026 337 K HA -0.199 4.121 4.320 0.000 0.000 0.208 337 K C 2.150 178.652 176.600 -0.162 0.000 1.048 337 K CA 1.898 58.120 56.287 -0.109 0.000 0.929 337 K CB -0.442 31.991 32.500 -0.112 0.000 0.713 337 K HN 0.388 nan 8.250 nan 0.000 0.439 338 F N 2.836 122.515 119.950 -0.452 0.000 2.161 338 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 338 F C 1.711 177.359 175.800 -0.254 0.000 1.089 338 F CA 1.380 59.100 58.000 -0.468 0.000 1.282 338 F CB -0.118 38.426 39.000 -0.759 0.000 1.010 338 F HN 0.038 nan 8.300 nan 0.000 0.485 339 N N 0.264 118.905 118.700 -0.097 0.000 2.459 339 N HA -0.026 4.714 4.740 0.000 0.000 0.181 339 N C 1.715 177.137 175.510 -0.146 0.000 1.046 339 N CA 0.960 53.950 53.050 -0.100 0.000 0.904 339 N CB -0.394 38.101 38.487 0.013 0.000 0.964 339 N HN 0.360 nan 8.380 nan 0.000 0.444 340 A N 0.200 122.927 122.820 -0.155 0.000 2.206 340 A HA 0.108 4.428 4.320 0.000 0.000 0.211 340 A C 1.974 179.450 177.584 -0.180 0.000 1.158 340 A CA 0.230 52.188 52.037 -0.130 0.000 0.761 340 A CB -0.292 18.648 19.000 -0.101 0.000 0.801 340 A HN 0.188 nan 8.150 nan 0.000 0.473 341 L N -0.502 120.546 121.223 -0.291 0.000 2.478 341 L HA -0.023 4.317 4.340 0.000 0.000 0.223 341 L C 0.128 176.810 176.870 -0.314 0.000 1.140 341 L CA 0.414 55.046 54.840 -0.347 0.000 0.842 341 L CB -0.650 41.084 42.059 -0.542 0.000 0.953 341 L HN 0.515 nan 8.230 nan 0.000 0.452 342 E N 0.777 120.833 120.200 -0.239 0.000 2.269 342 E HA -0.220 4.130 4.350 0.000 0.000 0.223 342 E C -0.258 176.283 176.600 -0.099 0.000 1.244 342 E CA 0.043 56.367 56.400 -0.127 0.000 0.713 342 E CB -2.073 27.597 29.700 -0.051 0.000 1.178 342 E HN 0.488 nan 8.360 nan 0.000 0.370 343 L N 1.161 122.259 121.223 -0.208 0.000 2.452 343 L HA 0.190 4.530 4.340 0.000 0.000 0.267 343 L C 1.076 177.946 176.870 0.000 0.000 1.188 343 L CA -0.062 54.714 54.840 -0.107 0.000 0.821 343 L CB 0.142 42.059 42.059 -0.236 0.000 1.102 343 L HN 0.182 nan 8.230 nan 0.000 0.470 344 D N -1.077 119.357 120.400 0.057 0.000 2.569 344 D HA 0.127 4.767 4.640 0.000 0.000 0.266 344 D C 0.308 176.587 176.300 -0.036 0.000 1.164 344 D CA -0.622 53.390 54.000 0.019 0.000 1.071 344 D CB 0.650 41.455 40.800 0.008 0.000 1.183 344 D HN 0.360 nan 8.370 nan 0.000 0.613 345 D N -0.541 119.843 120.400 -0.026 0.000 2.104 345 D HA -0.183 4.457 4.640 0.000 0.000 0.194 345 D C 2.059 178.085 176.300 -0.457 0.000 0.994 345 D CA 2.232 56.166 54.000 -0.109 0.000 0.830 345 D CB -0.336 40.627 40.800 0.271 0.000 0.959 345 D HN 0.525 nan 8.370 nan 0.000 0.452 346 S N 1.274 116.541 115.700 -0.721 0.000 2.374 346 S HA -0.205 4.265 4.470 0.000 0.000 0.227 346 S C 1.557 175.855 174.600 -0.505 0.000 1.037 346 S CA 1.313 58.870 58.200 -1.072 0.000 1.024 346 S CB -0.333 62.309 63.200 -0.930 0.000 0.861 346 S HN 0.107 nan 8.310 nan 0.000 0.456 347 D N 2.118 122.436 120.400 -0.137 0.000 2.078 347 D HA -0.027 4.613 4.640 0.000 0.000 0.193 347 D C 2.133 178.428 176.300 -0.008 0.000 0.990 347 D CA 1.240 55.270 54.000 0.050 0.000 0.827 347 D CB -0.640 40.237 40.800 0.130 0.000 0.975 347 D HN 0.355 nan 8.370 nan 0.000 0.451 348 L N 0.924 122.094 121.223 -0.088 0.000 2.043 348 L HA -0.235 4.105 4.340 0.000 0.000 0.212 348 L C 2.605 179.422 176.870 -0.088 0.000 1.075 348 L CA 1.257 56.077 54.840 -0.034 0.000 0.752 348 L CB -0.479 41.534 42.059 -0.077 0.000 0.891 348 L HN -0.004 nan 8.230 nan 0.000 0.432 349 A N -0.101 122.473 122.820 -0.410 0.000 1.908 349 A HA -0.194 4.126 4.320 0.000 0.000 0.218 349 A C 2.229 179.928 177.584 0.192 0.000 1.181 349 A CA 1.596 53.520 52.037 -0.189 0.000 0.627 349 A CB -0.626 18.301 19.000 -0.122 0.000 0.818 349 A HN 0.391 nan 8.150 nan 0.000 0.445 350 L N -2.429 118.875 121.223 0.136 0.000 2.109 350 L HA -0.059 4.281 4.340 0.000 0.000 0.207 350 L C 2.408 179.456 176.870 0.297 0.000 1.086 350 L CA 1.158 56.139 54.840 0.234 0.000 0.760 350 L CB -0.370 41.802 42.059 0.188 0.000 0.910 350 L HN 0.528 nan 8.230 nan 0.000 0.437 351 F N 0.440 120.478 119.950 0.148 0.000 2.146 351 F HA -0.208 4.319 4.527 0.000 0.000 0.298 351 F C 2.281 178.179 175.800 0.162 0.000 1.096 351 F CA 1.316 59.415 58.000 0.164 0.000 1.275 351 F CB 0.052 39.158 39.000 0.176 0.000 1.008 351 F HN -0.121 nan 8.300 nan 0.000 0.480 352 I N 1.124 121.833 120.570 0.231 0.000 2.226 352 I HA -0.243 3.927 4.170 0.000 0.000 0.245 352 I C 2.794 179.048 176.117 0.228 0.000 1.100 352 I CA 1.394 62.776 61.300 0.137 0.000 1.374 352 I CB -2.219 35.844 38.000 0.105 0.000 1.057 352 I HN 0.249 nan 8.210 nan 0.000 0.413 353 A N 0.775 123.833 122.820 0.396 0.000 1.940 353 A HA -0.134 4.186 4.320 0.000 0.000 0.219 353 A C 2.536 180.225 177.584 0.174 0.000 1.176 353 A CA 2.053 54.296 52.037 0.343 0.000 0.631 353 A CB -0.758 18.432 19.000 0.317 0.000 0.814 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 A N -0.385 122.501 122.820 0.111 0.000 1.968 354 A HA 0.016 4.336 4.320 0.000 0.000 0.217 354 A C 2.092 179.651 177.584 -0.042 0.000 1.169 354 A CA 1.286 53.349 52.037 0.045 0.000 0.638 354 A CB -0.501 18.514 19.000 0.025 0.000 0.812 354 A HN 0.485 nan 8.150 nan 0.000 0.446 355 I N -0.494 119.993 120.570 -0.139 0.000 2.226 355 I HA -0.250 3.920 4.170 0.000 0.000 0.245 355 I C 2.197 178.301 176.117 -0.022 0.000 1.100 355 I CA 1.358 62.568 61.300 -0.150 0.000 1.374 355 I CB -0.188 37.673 38.000 -0.231 0.000 1.057 355 I HN 0.300 nan 8.210 nan 0.000 0.413 356 I N -0.177 120.418 120.570 0.042 0.000 2.406 356 I HA -0.169 4.001 4.170 0.000 0.000 0.249 356 I C 0.841 177.041 176.117 0.138 0.000 1.122 356 I CA 0.597 61.955 61.300 0.096 0.000 1.431 356 I CB 0.071 38.137 38.000 0.111 0.000 1.087 356 I HN 0.074 nan 8.210 nan 0.000 0.424 357 L N 1.943 123.245 121.223 0.132 0.000 2.536 357 L HA 0.145 4.485 4.340 0.000 0.000 0.242 357 L C -0.312 176.611 176.870 0.089 0.000 1.280 357 L CA 0.179 55.107 54.840 0.146 0.000 1.221 357 L CB -0.201 41.956 42.059 0.163 0.000 1.449 357 L HN 0.296 nan 8.230 nan 0.000 0.405 358 C N 0.543 119.886 119.300 0.071 0.000 2.298 358 C HA 0.617 5.077 4.460 0.000 0.000 0.323 358 C C 1.780 176.782 174.990 0.021 0.000 1.284 358 C CA -0.617 58.422 59.018 0.035 0.000 1.577 358 C CB 0.709 28.461 27.740 0.020 0.000 2.249 358 C HN 0.867 nan 8.230 nan 0.000 0.497 359 G N 3.006 111.815 108.800 0.014 0.000 2.776 359 G HA2 -0.037 3.923 3.960 0.000 0.000 0.209 359 G HA3 -0.037 3.923 3.960 0.000 0.000 0.209 359 G C 0.813 175.703 174.900 -0.016 0.000 1.145 359 G CA 0.519 45.621 45.100 0.004 0.000 0.791 359 G HN 0.821 nan 8.290 nan 0.000 0.530 360 D N -0.166 120.216 120.400 -0.030 0.000 2.349 360 D HA 0.080 4.720 4.640 0.000 0.000 0.214 360 D C 0.878 177.107 176.300 -0.119 0.000 1.063 360 D CA -0.108 53.858 54.000 -0.057 0.000 0.847 360 D CB 0.280 41.052 40.800 -0.046 0.000 0.933 360 D HN 0.001 nan 8.370 nan 0.000 0.513 361 R N 1.691 122.108 120.500 -0.137 0.000 2.570 361 R HA 0.194 4.534 4.340 0.000 0.000 0.277 361 R C -2.297 173.817 176.300 -0.309 0.000 1.039 361 R CA -1.832 54.087 56.100 -0.302 0.000 1.065 361 R CB -0.988 29.203 30.300 -0.181 0.000 0.964 361 R HN 0.009 nan 8.270 nan 0.000 0.428 362 P HA 0.036 nan 4.420 nan 0.000 0.265 362 P C 0.669 177.907 177.300 -0.105 0.000 1.193 362 P CA 0.616 63.563 63.100 -0.256 0.000 0.765 362 P CB 0.491 32.028 31.700 -0.271 0.000 0.823 363 G N 1.756 110.540 108.800 -0.026 0.000 2.159 363 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 363 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 363 G C 0.041 174.952 174.900 0.018 0.000 0.977 363 G CA -0.432 44.681 45.100 0.022 0.000 0.652 363 G HN 0.500 nan 8.290 nan 0.000 0.531 364 L N 0.365 121.585 121.223 -0.004 0.000 2.499 364 L HA 0.244 4.584 4.340 0.000 0.000 0.273 364 L C 1.990 178.864 176.870 0.006 0.000 1.195 364 L CA 0.347 55.188 54.840 0.003 0.000 0.882 364 L CB 0.882 42.935 42.059 -0.011 0.000 1.133 364 L HN 0.432 nan 8.230 nan 0.000 0.483 365 M N 3.218 122.826 119.600 0.013 0.000 2.276 365 M HA -0.023 4.457 4.480 0.000 0.000 0.262 365 M C 0.804 177.114 176.300 0.017 0.000 1.098 365 M CA 1.253 56.561 55.300 0.014 0.000 1.167 365 M CB 0.228 32.838 32.600 0.017 0.000 1.337 365 M HN 0.555 nan 8.290 nan 0.000 0.446 366 N N 1.245 119.958 118.700 0.022 0.000 3.234 366 N HA 0.161 4.901 4.740 0.000 0.000 0.272 366 N C 0.474 175.988 175.510 0.006 0.000 1.254 366 N CA -0.086 52.976 53.050 0.019 0.000 1.087 366 N CB 0.382 38.889 38.487 0.033 0.000 1.356 366 N HN 0.113 nan 8.380 nan 0.000 0.511 367 V N 2.540 122.457 119.914 0.004 0.000 2.332 367 V HA -0.154 3.966 4.120 0.000 0.000 0.248 367 V C -0.689 175.407 176.094 0.002 0.000 1.055 367 V CA 1.700 64.001 62.300 0.001 0.000 1.038 367 V CB -1.123 30.699 31.823 -0.002 0.000 0.651 367 V HN 0.440 nan 8.190 nan 0.000 0.450 368 P HA -0.162 nan 4.420 nan 0.000 0.215 368 P C 1.785 179.085 177.300 0.001 0.000 1.157 368 P CA 1.458 64.559 63.100 0.002 0.000 0.863 368 P CB -0.074 31.628 31.700 0.002 0.000 0.787 369 R N -0.016 120.483 120.500 -0.001 0.000 2.091 369 R HA -0.121 4.219 4.340 0.000 0.000 0.238 369 R C 1.885 178.183 176.300 -0.002 0.000 1.136 369 R CA 1.705 57.801 56.100 -0.006 0.000 0.959 369 R CB -1.346 28.945 30.300 -0.014 0.000 0.856 369 R HN -0.032 nan 8.270 nan 0.000 0.437 370 V N 1.086 121.000 119.914 -0.000 0.000 2.358 370 V HA -0.209 3.911 4.120 0.000 0.000 0.246 370 V C 2.084 178.191 176.094 0.022 0.000 1.047 370 V CA 2.199 64.506 62.300 0.013 0.000 1.035 370 V CB -0.560 31.270 31.823 0.012 0.000 0.658 370 V HN 0.438 nan 8.190 nan 0.000 0.452 371 E N 0.402 120.611 120.200 0.014 0.000 2.097 371 E HA -0.261 4.089 4.350 0.000 0.000 0.196 371 E C 2.314 178.921 176.600 0.013 0.000 1.000 371 E CA 1.494 57.904 56.400 0.015 0.000 0.804 371 E CB -0.333 29.372 29.700 0.010 0.000 0.740 371 E HN 0.624 nan 8.360 nan 0.000 0.454 372 A N 1.040 123.862 122.820 0.005 0.000 1.873 372 A HA -0.149 4.171 4.320 0.000 0.000 0.215 372 A C 2.175 179.754 177.584 -0.008 0.000 1.186 372 A CA 1.033 53.066 52.037 -0.007 0.000 0.616 372 A CB -0.534 18.458 19.000 -0.013 0.000 0.823 372 A HN 0.129 nan 8.150 nan 0.000 0.442 373 I N -0.510 120.068 120.570 0.014 0.000 2.179 373 I HA -0.325 3.845 4.170 0.000 0.000 0.242 373 I C 2.780 178.930 176.117 0.054 0.000 1.088 373 I CA 1.857 63.182 61.300 0.043 0.000 1.357 373 I CB -0.484 37.569 38.000 0.088 0.000 1.051 373 I HN 0.535 nan 8.210 nan 0.000 0.409 374 Q N 1.146 120.982 119.800 0.060 0.000 2.077 374 Q HA -0.324 4.016 4.340 0.000 0.000 0.206 374 Q C 1.821 177.853 176.000 0.053 0.000 0.989 374 Q CA 2.560 58.405 55.803 0.070 0.000 0.853 374 Q CB -0.127 28.645 28.738 0.057 0.000 0.907 374 Q HN 0.472 nan 8.270 nan 0.000 0.418 375 D N -1.057 119.357 120.400 0.024 0.000 2.097 375 D HA -0.137 4.503 4.640 0.000 0.000 0.195 375 D C 1.665 177.945 176.300 -0.034 0.000 0.989 375 D CA 1.997 56.006 54.000 0.014 0.000 0.827 375 D CB -0.091 40.709 40.800 0.001 0.000 0.966 375 D HN 0.305 nan 8.370 nan 0.000 0.456 376 T N 0.195 114.683 114.554 -0.110 0.000 2.635 376 T HA -0.203 4.147 4.350 0.000 0.000 0.267 376 T C 2.066 176.601 174.700 -0.275 0.000 1.040 376 T CA 1.413 63.346 62.100 -0.278 0.000 1.156 376 T CB -0.425 68.165 68.868 -0.463 0.000 0.863 376 T HN 0.201 nan 8.240 nan 0.000 0.430 377 I N 0.671 121.184 120.570 -0.095 0.000 2.163 377 I HA -0.177 3.993 4.170 0.000 0.000 0.243 377 I C 2.351 178.572 176.117 0.174 0.000 1.085 377 I CA 1.317 62.705 61.300 0.146 0.000 1.347 377 I CB -0.469 37.686 38.000 0.260 0.000 1.044 377 I HN 0.196 nan 8.210 nan 0.000 0.408 378 L N 0.096 121.420 121.223 0.167 0.000 2.079 378 L HA -0.224 4.116 4.340 0.000 0.000 0.210 378 L C 2.763 179.758 176.870 0.209 0.000 1.081 378 L CA 1.470 56.483 54.840 0.288 0.000 0.752 378 L CB -0.612 41.623 42.059 0.294 0.000 0.896 378 L HN 0.206 nan 8.230 nan 0.000 0.433 379 R N -0.161 120.373 120.500 0.058 0.000 2.092 379 R HA -0.099 4.241 4.340 0.000 0.000 0.231 379 R C 2.465 178.780 176.300 0.025 0.000 1.119 379 R CA 1.176 57.261 56.100 -0.025 0.000 0.970 379 R CB -0.503 29.750 30.300 -0.077 0.000 0.864 379 R HN 0.349 nan 8.270 nan 0.000 0.440 380 A N 1.647 124.492 122.820 0.043 0.000 1.877 380 A HA -0.176 4.144 4.320 0.000 0.000 0.216 380 A C 2.098 179.856 177.584 0.290 0.000 1.186 380 A CA 1.113 53.247 52.037 0.162 0.000 0.620 380 A CB -0.574 18.577 19.000 0.252 0.000 0.822 380 A HN 0.213 nan 8.150 nan 0.000 0.443 381 L N 0.262 121.665 121.223 0.300 0.000 1.971 381 L HA -0.235 4.105 4.340 0.000 0.000 0.215 381 L C 2.385 179.435 176.870 0.301 0.000 1.072 381 L CA 2.939 58.011 54.840 0.387 0.000 0.758 381 L CB -0.997 41.384 42.059 0.536 0.000 0.889 381 L HN 0.657 nan 8.230 nan 0.000 0.433 382 E N -1.253 118.940 120.200 -0.012 0.000 2.049 382 E HA -0.346 4.004 4.350 0.000 0.000 0.198 382 E C 2.270 178.824 176.600 -0.076 0.000 1.007 382 E CA 2.001 58.156 56.400 -0.408 0.000 0.809 382 E CB -0.593 28.509 29.700 -0.997 0.000 0.749 382 E HN 0.472 nan 8.360 nan 0.000 0.450 383 F N 0.911 120.797 119.950 -0.107 0.000 2.091 383 F HA -0.298 4.229 4.527 0.000 0.000 0.299 383 F C 2.431 178.252 175.800 0.035 0.000 1.103 383 F CA 2.500 60.480 58.000 -0.033 0.000 1.228 383 F CB -0.609 38.388 39.000 -0.005 0.000 0.984 383 F HN 0.245 nan 8.300 nan 0.000 0.477 384 H N -0.225 118.971 119.070 0.211 0.000 2.319 384 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 384 H C 2.030 177.365 175.328 0.013 0.000 1.092 384 H CA 2.322 58.437 56.048 0.111 0.000 1.302 384 H CB -0.413 29.453 29.762 0.173 0.000 1.373 384 H HN 0.232 nan 8.280 nan 0.000 0.497 385 L N 0.796 122.033 121.223 0.023 0.000 2.046 385 L HA -0.180 4.160 4.340 0.000 0.000 0.208 385 L C 2.437 179.254 176.870 -0.087 0.000 1.077 385 L CA 1.678 56.523 54.840 0.009 0.000 0.747 385 L CB -1.254 40.885 42.059 0.134 0.000 0.896 385 L HN 0.460 nan 8.230 nan 0.000 0.432 386 Q N -1.262 118.448 119.800 -0.149 0.000 2.096 386 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 386 Q C 2.275 178.138 176.000 -0.228 0.000 0.982 386 Q CA 1.806 57.500 55.803 -0.182 0.000 0.850 386 Q CB -0.250 28.347 28.738 -0.235 0.000 0.901 386 Q HN 0.578 nan 8.270 nan 0.000 0.422 387 A N 0.945 123.568 122.820 -0.328 0.000 1.872 387 A HA -0.176 4.144 4.320 0.000 0.000 0.214 387 A C 1.843 179.246 177.584 -0.303 0.000 1.187 387 A CA 1.631 53.477 52.037 -0.318 0.000 0.614 387 A CB -0.499 18.287 19.000 -0.358 0.000 0.826 387 A HN 0.282 nan 8.150 nan 0.000 0.442 388 N N -0.921 117.527 118.700 -0.421 0.000 2.300 388 N HA -0.068 4.672 4.740 0.000 0.000 0.179 388 N C 0.207 175.414 175.510 -0.506 0.000 1.016 388 N CA 0.889 53.647 53.050 -0.487 0.000 0.876 388 N CB -0.066 38.016 38.487 -0.676 0.000 0.979 388 N HN 0.529 nan 8.380 nan 0.000 0.432 389 H N -1.025 117.931 119.070 -0.190 0.000 2.336 389 H HA 0.265 4.821 4.556 -0.000 0.000 0.230 389 H C -1.822 173.443 175.328 -0.105 0.000 1.426 389 H CA -1.334 54.640 56.048 -0.124 0.000 1.359 389 H CB 1.510 31.213 29.762 -0.099 0.000 1.555 389 H HN 0.250 nan 8.280 nan 0.000 0.512 390 P HA -0.109 nan 4.420 nan 0.000 0.217 390 P C 0.947 178.233 177.300 -0.024 0.000 1.150 390 P CA 1.102 64.171 63.100 -0.051 0.000 0.832 390 P CB 0.517 32.173 31.700 -0.073 0.000 0.787 391 D N -0.894 119.503 120.400 -0.006 0.000 2.349 391 D HA 0.080 4.720 4.640 0.000 0.000 0.224 391 D C 0.716 177.026 176.300 0.017 0.000 1.029 391 D CA 0.326 54.327 54.000 0.001 0.000 0.879 391 D CB -0.358 40.443 40.800 0.000 0.000 0.906 391 D HN 0.081 nan 8.370 nan 0.000 0.528 392 A N 1.536 124.376 122.820 0.032 0.000 2.923 392 A HA 0.155 4.475 4.320 0.000 0.000 0.306 392 A C 0.479 178.074 177.584 0.018 0.000 1.542 392 A CA -0.412 51.639 52.037 0.023 0.000 1.225 392 A CB 0.071 19.077 19.000 0.011 0.000 1.147 392 A HN -0.154 nan 8.150 nan 0.000 0.542 393 Q N 0.116 119.937 119.800 0.036 0.000 2.260 393 Q HA 0.360 4.700 4.340 0.000 0.000 0.242 393 Q C -0.235 175.855 176.000 0.149 0.000 0.932 393 Q CA -0.083 55.737 55.803 0.029 0.000 0.891 393 Q CB 0.556 29.292 28.738 -0.002 0.000 1.222 393 Q HN 0.704 nan 8.270 nan 0.000 0.453 394 Y N -1.053 119.262 120.300 0.026 0.000 4.929 394 Y HA -0.327 4.223 4.550 0.000 0.000 0.253 394 Y C 1.109 177.025 175.900 0.026 0.000 0.946 394 Y CA 0.443 58.562 58.100 0.033 0.000 1.905 394 Y CB -1.300 37.166 38.460 0.011 0.000 1.400 394 Y HN 0.511 nan 8.280 nan 0.000 0.531 395 L N -0.408 120.883 121.223 0.114 0.000 2.046 395 L HA -0.140 4.200 4.340 0.000 0.000 0.208 395 L C 2.148 179.078 176.870 0.100 0.000 1.077 395 L CA 2.297 57.163 54.840 0.043 0.000 0.747 395 L CB -0.846 41.183 42.059 -0.050 0.000 0.896 395 L HN 0.325 nan 8.230 nan 0.000 0.432 396 F N 1.192 121.155 119.950 0.022 0.000 2.051 396 F HA -0.103 4.424 4.527 0.000 0.000 0.296 396 F C -0.474 175.383 175.800 0.096 0.000 1.122 396 F CA 1.646 59.683 58.000 0.062 0.000 1.201 396 F CB -1.816 37.213 39.000 0.049 0.000 0.978 396 F HN 0.141 nan 8.300 nan 0.000 0.472 397 P HA -0.191 nan 4.420 nan 0.000 0.217 397 P C 1.248 178.552 177.300 0.008 0.000 1.148 397 P CA 2.094 65.203 63.100 0.015 0.000 0.828 397 P CB -0.148 31.661 31.700 0.181 0.000 0.783 398 K N -0.676 119.751 120.400 0.045 0.000 2.057 398 K HA -0.059 4.261 4.320 0.000 0.000 0.206 398 K C 2.071 178.694 176.600 0.038 0.000 1.050 398 K CA 1.061 57.368 56.287 0.034 0.000 0.935 398 K CB -0.618 31.888 32.500 0.010 0.000 0.715 398 K HN 0.158 nan 8.250 nan 0.000 0.439 399 L N 0.885 122.115 121.223 0.011 0.000 2.046 399 L HA -0.186 4.154 4.340 0.000 0.000 0.208 399 L C 2.241 179.232 176.870 0.203 0.000 1.077 399 L CA 1.084 56.009 54.840 0.140 0.000 0.747 399 L CB -0.482 41.660 42.059 0.137 0.000 0.896 399 L HN 0.209 nan 8.230 nan 0.000 0.432 400 L N -0.571 120.625 121.223 -0.045 0.000 2.131 400 L HA -0.233 4.107 4.340 0.000 0.000 0.210 400 L C 2.620 179.521 176.870 0.052 0.000 1.092 400 L CA 0.906 55.718 54.840 -0.047 0.000 0.759 400 L CB -0.470 41.486 42.059 -0.173 0.000 0.903 400 L HN 0.313 nan 8.230 nan 0.000 0.435 401 Q N 0.463 120.307 119.800 0.074 0.000 2.083 401 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 401 Q C 2.154 178.259 176.000 0.175 0.000 0.969 401 Q CA 1.413 57.277 55.803 0.101 0.000 0.838 401 Q CB 0.064 28.852 28.738 0.082 0.000 0.900 401 Q HN 0.115 nan 8.270 nan 0.000 0.436 402 K N 0.103 120.660 120.400 0.263 0.000 2.113 402 K HA -0.127 4.193 4.320 0.000 0.000 0.208 402 K C 2.043 178.875 176.600 0.386 0.000 1.047 402 K CA 1.715 58.256 56.287 0.423 0.000 0.928 402 K CB -0.479 32.382 32.500 0.602 0.000 0.716 402 K HN 0.425 nan 8.250 nan 0.000 0.446 403 M N 0.092 119.874 119.600 0.303 0.000 2.117 403 M HA -0.134 4.346 4.480 0.000 0.000 0.262 403 M C 2.368 178.717 176.300 0.082 0.000 1.065 403 M CA 1.754 57.127 55.300 0.121 0.000 1.114 403 M CB -0.532 32.070 32.600 0.004 0.000 1.361 403 M HN 0.117 nan 8.290 nan 0.000 0.408 404 A N 0.635 123.512 122.820 0.094 0.000 1.902 404 A HA -0.180 4.140 4.320 0.000 0.000 0.217 404 A C 1.726 179.362 177.584 0.085 0.000 1.181 404 A CA 1.952 54.032 52.037 0.071 0.000 0.623 404 A CB -0.683 18.357 19.000 0.066 0.000 0.818 404 A HN 0.401 nan 8.150 nan 0.000 0.443 405 D N 0.171 120.653 120.400 0.136 0.000 2.117 405 D HA -0.126 4.514 4.640 0.000 0.000 0.197 405 D C 1.931 178.283 176.300 0.087 0.000 0.987 405 D CA 1.072 55.164 54.000 0.154 0.000 0.829 405 D CB -0.431 40.537 40.800 0.280 0.000 0.961 405 D HN 0.447 nan 8.370 nan 0.000 0.460 406 L N 0.355 121.604 121.223 0.043 0.000 2.083 406 L HA -0.143 4.197 4.340 0.000 0.000 0.209 406 L C 2.633 179.499 176.870 -0.008 0.000 1.083 406 L CA 0.953 55.744 54.840 -0.082 0.000 0.752 406 L CB -0.256 41.727 42.059 -0.127 0.000 0.899 406 L HN -0.036 nan 8.230 nan 0.000 0.433 407 R N -0.202 120.306 120.500 0.013 0.000 2.105 407 R HA -0.247 4.093 4.340 0.000 0.000 0.239 407 R C 2.328 178.649 176.300 0.036 0.000 1.135 407 R CA 1.675 57.787 56.100 0.020 0.000 0.967 407 R CB -0.038 30.273 30.300 0.017 0.000 0.861 407 R HN 0.239 nan 8.270 nan 0.000 0.442 408 Q N 0.406 120.231 119.800 0.041 0.000 2.137 408 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 408 Q C 1.946 177.979 176.000 0.055 0.000 0.960 408 Q CA 1.229 57.059 55.803 0.044 0.000 0.847 408 Q CB -0.116 28.651 28.738 0.048 0.000 0.915 408 Q HN 0.413 nan 8.270 nan 0.000 0.448 409 L N -0.703 120.555 121.223 0.058 0.000 2.083 409 L HA -0.170 4.170 4.340 0.000 0.000 0.209 409 L C 2.102 179.085 176.870 0.188 0.000 1.083 409 L CA 0.891 55.773 54.840 0.069 0.000 0.752 409 L CB -0.281 41.776 42.059 -0.004 0.000 0.899 409 L HN 0.160 nan 8.230 nan 0.000 0.433 410 V N -0.865 119.172 119.914 0.206 0.000 2.358 410 V HA -0.268 3.852 4.120 0.000 0.000 0.246 410 V C 2.502 178.672 176.094 0.128 0.000 1.047 410 V CA 2.181 64.606 62.300 0.208 0.000 1.035 410 V CB -0.621 31.243 31.823 0.068 0.000 0.658 410 V HN 0.474 nan 8.190 nan 0.000 0.452 411 T N 0.032 114.628 114.554 0.070 0.000 2.624 411 T HA -0.292 4.058 4.350 0.000 0.000 0.268 411 T C 1.806 176.514 174.700 0.014 0.000 1.041 411 T CA 2.209 64.323 62.100 0.024 0.000 1.159 411 T CB -0.294 68.580 68.868 0.009 0.000 0.863 411 T HN 0.602 nan 8.240 nan 0.000 0.434 412 E N -0.418 119.803 120.200 0.035 0.000 2.072 412 E HA -0.142 4.208 4.350 0.000 0.000 0.191 412 E C 2.089 178.684 176.600 -0.007 0.000 0.985 412 E CA 1.062 57.467 56.400 0.009 0.000 0.801 412 E CB -0.199 29.511 29.700 0.015 0.000 0.750 412 E HN 0.596 nan 8.360 nan 0.000 0.452 413 H N 0.552 119.594 119.070 -0.046 0.000 2.289 413 H HA -0.129 4.427 4.556 0.000 0.000 0.296 413 H C 1.919 177.108 175.328 -0.233 0.000 1.091 413 H CA 2.082 58.087 56.048 -0.072 0.000 1.274 413 H CB -0.213 29.605 29.762 0.092 0.000 1.364 413 H HN 0.174 nan 8.280 nan 0.000 0.490 414 A N 0.301 122.976 122.820 -0.242 0.000 1.908 414 A HA -0.271 4.049 4.320 0.000 0.000 0.218 414 A C 2.313 179.648 177.584 -0.416 0.000 1.181 414 A CA 1.981 53.703 52.037 -0.525 0.000 0.627 414 A CB -0.664 18.212 19.000 -0.207 0.000 0.818 414 A HN 0.683 nan 8.150 nan 0.000 0.445 415 Q N -1.084 118.582 119.800 -0.223 0.000 2.050 415 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 415 Q C 2.262 178.139 176.000 -0.204 0.000 0.980 415 Q CA 1.681 57.387 55.803 -0.162 0.000 0.840 415 Q CB -0.282 28.404 28.738 -0.086 0.000 0.898 415 Q HN 0.689 nan 8.270 nan 0.000 0.424 416 M N -0.389 119.071 119.600 -0.233 0.000 2.106 416 M HA -0.190 4.290 4.480 0.000 0.000 0.259 416 M C 1.896 178.023 176.300 -0.290 0.000 1.068 416 M CA 1.169 56.324 55.300 -0.242 0.000 1.100 416 M CB -0.119 32.334 32.600 -0.244 0.000 1.351 416 M HN 0.298 nan 8.290 nan 0.000 0.404 417 M N -1.001 118.351 119.600 -0.414 0.000 2.492 417 M HA -0.090 4.390 4.480 0.000 0.000 0.262 417 M C 1.843 177.991 176.300 -0.253 0.000 1.090 417 M CA 1.262 56.340 55.300 -0.370 0.000 1.110 417 M CB -0.946 31.287 32.600 -0.612 0.000 1.407 417 M HN 0.209 nan 8.290 nan 0.000 0.470 418 Q N 0.452 120.100 119.800 -0.253 0.000 2.096 418 Q HA 0.013 4.353 4.340 0.000 0.000 0.197 418 Q C 2.113 178.045 176.000 -0.113 0.000 0.964 418 Q CA 1.389 57.108 55.803 -0.141 0.000 0.838 418 Q CB 0.099 28.768 28.738 -0.114 0.000 0.906 418 Q HN 0.377 nan 8.270 nan 0.000 0.444 419 R N -0.303 120.114 120.500 -0.139 0.000 2.073 419 R HA -0.088 4.252 4.340 0.000 0.000 0.234 419 R C 2.269 178.478 176.300 -0.152 0.000 1.134 419 R CA 1.495 57.516 56.100 -0.132 0.000 0.952 419 R CB -0.511 29.702 30.300 -0.144 0.000 0.850 419 R HN 0.293 nan 8.270 nan 0.000 0.433 420 I N 1.255 121.706 120.570 -0.197 0.000 2.264 420 I HA -0.302 3.868 4.170 0.000 0.000 0.248 420 I C 2.706 178.735 176.117 -0.147 0.000 1.111 420 I CA 1.299 62.456 61.300 -0.240 0.000 1.382 420 I CB -0.195 37.622 38.000 -0.305 0.000 1.060 420 I HN 0.159 nan 8.210 nan 0.000 0.418 421 K N 0.758 121.105 120.400 -0.089 0.000 2.097 421 K HA -0.240 4.080 4.320 0.000 0.000 0.206 421 K C 2.053 178.631 176.600 -0.037 0.000 1.049 421 K CA 1.485 57.753 56.287 -0.032 0.000 0.933 421 K CB 0.120 32.621 32.500 0.001 0.000 0.717 421 K HN 0.015 nan 8.250 nan 0.000 0.442 422 K N -0.377 119.990 120.400 -0.056 0.000 2.137 422 K HA -0.037 4.283 4.320 0.000 0.000 0.202 422 K C 2.017 178.585 176.600 -0.054 0.000 1.052 422 K CA 1.708 57.966 56.287 -0.047 0.000 0.961 422 K CB -0.121 32.350 32.500 -0.049 0.000 0.741 422 K HN 0.396 nan 8.250 nan 0.000 0.452 423 T N -2.186 112.320 114.554 -0.080 0.000 3.034 423 T HA 0.120 4.470 4.350 0.000 0.000 0.248 423 T C 0.581 175.234 174.700 -0.078 0.000 1.040 423 T CA 0.025 62.077 62.100 -0.080 0.000 1.107 423 T CB 0.093 68.900 68.868 -0.100 0.000 0.932 423 T HN -0.142 nan 8.240 nan 0.000 0.474 424 E N 3.128 123.268 120.200 -0.099 0.000 2.341 424 E HA 0.151 4.501 4.350 0.000 0.000 0.279 424 E C 1.341 177.923 176.600 -0.030 0.000 1.395 424 E CA 0.096 56.455 56.400 -0.068 0.000 1.648 424 E CB 0.307 29.945 29.700 -0.103 0.000 1.524 424 E HN 0.769 nan 8.360 nan 0.000 0.462 425 T N -1.644 112.898 114.554 -0.020 0.000 2.897 425 T HA -0.152 4.198 4.350 0.000 0.000 0.271 425 T C 1.169 175.879 174.700 0.016 0.000 1.084 425 T CA 0.854 62.953 62.100 -0.001 0.000 1.123 425 T CB 0.125 68.992 68.868 -0.003 0.000 0.865 425 T HN 0.055 nan 8.240 nan 0.000 0.496 426 E N 1.302 121.511 120.200 0.015 0.000 2.427 426 E HA 0.053 4.403 4.350 0.000 0.000 0.196 426 E C 0.478 177.113 176.600 0.058 0.000 1.028 426 E CA 0.394 56.810 56.400 0.027 0.000 0.864 426 E CB -0.273 29.433 29.700 0.009 0.000 0.813 426 E HN 0.526 nan 8.360 nan 0.000 0.514 427 T N 1.050 115.635 114.554 0.051 0.000 2.817 427 T HA 0.161 4.511 4.350 0.000 0.000 0.293 427 T C 0.094 174.911 174.700 0.196 0.000 0.964 427 T CA -0.154 62.000 62.100 0.089 0.000 1.085 427 T CB 1.494 70.324 68.868 -0.063 0.000 0.921 427 T HN -0.157 nan 8.240 nan 0.000 0.502 428 S N 3.823 119.754 115.700 0.385 0.000 2.416 428 S HA 0.375 4.845 4.470 0.000 0.000 0.287 428 S C -0.107 174.708 174.600 0.357 0.000 1.139 428 S CA -0.815 57.545 58.200 0.266 0.000 1.058 428 S CB -0.485 62.768 63.200 0.089 0.000 0.967 428 S HN 0.470 nan 8.310 nan 0.000 0.495 429 L N 6.122 127.504 121.223 0.265 0.000 2.257 429 L HA 0.349 4.689 4.340 0.000 0.000 0.290 429 L C 0.942 177.953 176.870 0.236 0.000 1.044 429 L CA -0.868 54.167 54.840 0.325 0.000 0.810 429 L CB 0.575 42.801 42.059 0.279 0.000 1.193 429 L HN 0.647 nan 8.230 nan 0.000 0.425 430 H N 5.835 125.005 119.070 0.167 0.000 3.140 430 H HA -0.020 4.536 4.556 -0.000 0.000 0.316 430 H C -1.723 173.644 175.328 0.065 0.000 0.986 430 H CA -0.716 55.382 56.048 0.082 0.000 1.397 430 H CB 1.465 31.260 29.762 0.055 0.000 1.377 430 H HN 0.400 nan 8.280 nan 0.000 0.585 431 P HA -0.152 nan 4.420 nan 0.000 0.220 431 P C 1.739 179.103 177.300 0.108 0.000 1.148 431 P CA 0.511 63.618 63.100 0.013 0.000 0.803 431 P CB 0.226 31.879 31.700 -0.079 0.000 0.782 432 L N -0.760 120.640 121.223 0.295 0.000 2.056 432 L HA -0.069 4.271 4.340 0.000 0.000 0.207 432 L C 2.077 178.965 176.870 0.029 0.000 1.078 432 L CA 1.700 56.641 54.840 0.168 0.000 0.749 432 L CB -1.244 40.922 42.059 0.179 0.000 0.901 432 L HN -0.161 nan 8.230 nan 0.000 0.433 433 L N -0.996 120.258 121.223 0.052 0.000 2.201 433 L HA -0.121 4.219 4.340 0.000 0.000 0.212 433 L C 2.563 179.282 176.870 -0.252 0.000 1.105 433 L CA 0.418 55.160 54.840 -0.163 0.000 0.775 433 L CB -0.750 41.307 42.059 -0.003 0.000 0.913 433 L HN 0.329 nan 8.230 nan 0.000 0.440 434 Q N 0.013 119.821 119.800 0.014 0.000 2.079 434 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 434 Q C 2.159 178.167 176.000 0.012 0.000 0.974 434 Q CA 1.143 56.993 55.803 0.078 0.000 0.840 434 Q CB -0.107 28.693 28.738 0.104 0.000 0.898 434 Q HN 0.416 nan 8.270 nan 0.000 0.430 435 E N 0.733 120.919 120.200 -0.023 0.000 2.038 435 E HA -0.122 4.228 4.350 0.000 0.000 0.195 435 E C 2.178 178.722 176.600 -0.094 0.000 1.000 435 E CA 0.678 57.058 56.400 -0.034 0.000 0.803 435 E CB -0.282 29.403 29.700 -0.024 0.000 0.750 435 E HN 0.366 nan 8.360 nan 0.000 0.448 436 I N 0.288 120.743 120.570 -0.191 0.000 2.194 436 I HA -0.320 3.850 4.170 0.000 0.000 0.246 436 I C 2.154 178.130 176.117 -0.235 0.000 1.093 436 I CA 1.383 62.514 61.300 -0.281 0.000 1.355 436 I CB -0.360 37.426 38.000 -0.357 0.000 1.046 436 I HN 0.127 nan 8.210 nan 0.000 0.413 437 Y N 0.558 120.837 120.300 -0.034 0.000 2.420 437 Y HA 0.064 4.614 4.550 0.000 0.000 0.292 437 Y C 1.357 177.240 175.900 -0.028 0.000 1.119 437 Y CA -0.296 57.778 58.100 -0.044 0.000 1.229 437 Y CB -0.676 37.774 38.460 -0.016 0.000 1.026 437 Y HN 0.040 nan 8.280 nan 0.000 0.554 438 K N 1.841 122.308 120.400 0.112 0.000 2.504 438 K HA -0.161 4.159 4.320 0.000 0.000 0.278 438 K C -0.202 176.447 176.600 0.082 0.000 1.025 438 K CA 1.037 57.375 56.287 0.085 0.000 1.093 438 K CB 0.014 32.544 32.500 0.051 0.000 0.873 438 K HN 0.335 nan 8.250 nan 0.000 0.483 439 D N 1.316 121.790 120.400 0.122 0.000 2.911 439 D HA -0.205 4.435 4.640 0.000 0.000 0.199 439 D C -0.175 176.262 176.300 0.229 0.000 1.041 439 D CA 1.247 55.355 54.000 0.179 0.000 1.013 439 D CB -0.972 39.928 40.800 0.167 0.000 1.093 439 D HN 0.555 nan 8.370 nan 0.000 0.431 440 M N 0.164 119.851 119.600 0.146 0.000 2.250 440 M HA 0.404 4.884 4.480 0.000 0.000 0.344 440 M C 0.354 176.735 176.300 0.134 0.000 1.150 440 M CA -0.013 55.331 55.300 0.074 0.000 1.147 440 M CB 0.877 33.509 32.600 0.054 0.000 1.498 440 M HN 0.125 nan 8.290 nan 0.000 0.461 441 Y N 0.000 120.348 120.300 0.080 0.000 2.660 441 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 441 Y CA 0.000 58.127 58.100 0.044 0.000 1.940 441 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 441 Y HN 0.000 nan 8.280 nan 0.000 0.758