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 3okh_1_A DATA FIRST_RESID 248 DATA SEQUENCE ELTPDQQTLL HFIMDSYNKQ RMPQEITNKI LKEAFSAEEN FLILTEMATN DATA SEQUENCE HVQVLVEFTK KLPGFQTLDH EDQIALLKGS AVEAMFLRSA EIFNKKLPSG DATA SEQUENCE HSDLLEARIR NSGISDEYIT PMFSFYKSIG ELKMTQEEYA LLTAIVILSP DATA SEQUENCE DRXYIKDREA VEKLQEPLLD VLQKLCKIHQ PENPQHFACL LGRLTELRTF DATA SEQUENCE NHHHAEMLMS WRVNDHKFTP LLCEIWDV 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 248 E HA 0.000 nan 4.350 nan 0.000 0.291 248 E C 0.000 176.594 176.600 -0.009 0.000 1.382 248 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 248 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 249 L N 2.069 123.292 121.223 0.001 0.000 2.343 249 L HA 0.500 4.841 4.340 0.001 0.000 0.275 249 L C 1.132 178.005 176.870 0.004 0.000 1.056 249 L CA -0.649 54.198 54.840 0.011 0.000 0.804 249 L CB 1.743 43.817 42.059 0.025 0.000 1.203 249 L HN 0.584 nan 8.230 nan 0.000 0.440 250 T N -0.771 113.787 114.554 0.007 0.000 2.698 250 T HA 0.201 4.552 4.350 0.001 0.000 0.295 250 T C -1.942 172.758 174.700 -0.001 0.000 1.007 250 T CA -1.180 60.922 62.100 0.003 0.000 0.980 250 T CB 1.027 69.900 68.868 0.008 0.000 1.036 250 T HN 0.376 nan 8.240 nan 0.000 0.526 251 P HA 0.118 nan 4.420 nan 0.000 0.219 251 P C 0.901 178.192 177.300 -0.015 0.000 1.154 251 P CA 0.624 63.714 63.100 -0.016 0.000 0.826 251 P CB 0.012 31.702 31.700 -0.016 0.000 0.795 252 D N -0.824 119.580 120.400 0.006 0.000 2.350 252 D HA -0.093 4.547 4.640 0.001 0.000 0.216 252 D C 1.904 178.226 176.300 0.037 0.000 0.968 252 D CA 0.846 54.863 54.000 0.027 0.000 0.894 252 D CB -0.131 40.692 40.800 0.039 0.000 0.909 252 D HN 0.324 nan 8.370 nan 0.000 0.520 253 Q N -0.307 119.508 119.800 0.025 0.000 2.226 253 Q HA 0.038 4.378 4.340 0.001 0.000 0.199 253 Q C 1.986 178.001 176.000 0.026 0.000 0.945 253 Q CA 0.372 56.197 55.803 0.036 0.000 0.861 253 Q CB 0.218 28.975 28.738 0.032 0.000 0.953 253 Q HN 0.206 nan 8.270 nan 0.000 0.490 254 Q N -0.199 119.602 119.800 0.001 0.000 2.119 254 Q HA -0.135 4.205 4.340 0.001 0.000 0.201 254 Q C 2.163 178.132 176.000 -0.053 0.000 0.972 254 Q CA 1.972 57.768 55.803 -0.011 0.000 0.847 254 Q CB 0.009 28.730 28.738 -0.028 0.000 0.903 254 Q HN 0.474 nan 8.270 nan 0.000 0.433 255 T N -0.547 113.935 114.554 -0.120 0.000 2.737 255 T HA -0.145 4.206 4.350 0.001 0.000 0.265 255 T C 1.772 176.264 174.700 -0.346 0.000 1.038 255 T CA 0.962 62.868 62.100 -0.324 0.000 1.144 255 T CB -0.417 68.279 68.868 -0.286 0.000 0.866 255 T HN 0.155 nan 8.240 nan 0.000 0.434 256 L N 0.959 122.176 121.223 -0.009 0.000 2.012 256 L HA 0.112 4.453 4.340 0.001 0.000 0.210 256 L C 2.388 179.360 176.870 0.170 0.000 1.073 256 L CA 1.598 56.563 54.840 0.208 0.000 0.748 256 L CB -1.207 40.957 42.059 0.175 0.000 0.891 256 L HN 0.342 nan 8.230 nan 0.000 0.431 257 L N -0.743 120.537 121.223 0.094 0.000 1.989 257 L HA -0.268 4.072 4.340 0.001 0.000 0.211 257 L C 2.616 179.543 176.870 0.095 0.000 1.071 257 L CA 2.410 57.306 54.840 0.093 0.000 0.749 257 L CB -1.007 41.097 42.059 0.074 0.000 0.890 257 L HN 0.604 nan 8.230 nan 0.000 0.431 258 H N -1.516 117.528 119.070 -0.043 0.000 2.390 258 H HA -0.231 4.326 4.556 0.001 0.000 0.298 258 H C 1.829 177.173 175.328 0.028 0.000 1.106 258 H CA 2.354 58.365 56.048 -0.061 0.000 1.297 258 H CB -0.218 29.435 29.762 -0.182 0.000 1.375 258 H HN 0.366 nan 8.280 nan 0.000 0.509 259 F N 0.450 120.436 119.950 0.061 0.000 2.051 259 F HA -0.179 4.349 4.527 0.001 0.000 0.296 259 F C 2.471 178.259 175.800 -0.020 0.000 1.122 259 F CA 0.922 58.929 58.000 0.012 0.000 1.201 259 F CB -0.786 38.243 39.000 0.049 0.000 0.978 259 F HN 0.209 nan 8.300 nan 0.000 0.472 260 I N -0.493 120.216 120.570 0.233 0.000 2.194 260 I HA -0.311 3.860 4.170 0.001 0.000 0.246 260 I C 2.275 178.540 176.117 0.248 0.000 1.093 260 I CA 1.410 62.823 61.300 0.189 0.000 1.355 260 I CB -1.129 36.970 38.000 0.166 0.000 1.046 260 I HN 0.170 nan 8.210 nan 0.000 0.413 261 M N 0.030 119.714 119.600 0.139 0.000 2.175 261 M HA -0.142 4.339 4.480 0.001 0.000 0.264 261 M C 1.866 178.219 176.300 0.088 0.000 1.063 261 M CA 1.375 56.744 55.300 0.115 0.000 1.119 261 M CB -1.298 31.321 32.600 0.032 0.000 1.377 261 M HN 0.147 nan 8.290 nan 0.000 0.415 262 D N 0.543 120.931 120.400 -0.019 0.000 2.097 262 D HA -0.095 4.546 4.640 0.001 0.000 0.195 262 D C 2.140 178.493 176.300 0.089 0.000 0.989 262 D CA 1.967 55.951 54.000 -0.027 0.000 0.827 262 D CB -0.144 40.608 40.800 -0.080 0.000 0.966 262 D HN 0.395 nan 8.370 nan 0.000 0.456 263 S N -0.623 115.172 115.700 0.159 0.000 2.383 263 S HA -0.200 4.270 4.470 0.001 0.000 0.227 263 S C 2.192 177.026 174.600 0.390 0.000 1.026 263 S CA 0.588 58.926 58.200 0.230 0.000 0.981 263 S CB -0.980 62.301 63.200 0.136 0.000 0.818 263 S HN 0.372 nan 8.310 nan 0.000 0.472 264 Y N 2.676 123.170 120.300 0.324 0.000 2.274 264 Y HA -0.009 4.542 4.550 0.001 0.000 0.290 264 Y C 2.269 178.180 175.900 0.018 0.000 1.145 264 Y CA 1.384 59.550 58.100 0.111 0.000 1.203 264 Y CB -0.244 38.253 38.460 0.061 0.000 0.984 264 Y HN 0.283 nan 8.280 nan 0.000 0.533 265 N N -0.119 118.628 118.700 0.077 0.000 2.515 265 N HA -0.091 4.650 4.740 0.001 0.000 0.185 265 N C 1.049 176.529 175.510 -0.051 0.000 1.109 265 N CA 0.432 53.473 53.050 -0.016 0.000 0.903 265 N CB 0.133 38.639 38.487 0.032 0.000 0.969 265 N HN 0.323 nan 8.380 nan 0.000 0.450 266 K N 0.794 121.175 120.400 -0.033 0.000 2.365 266 K HA 0.053 4.373 4.320 0.001 0.000 0.197 266 K C 0.315 176.866 176.600 -0.083 0.000 1.042 266 K CA 0.311 56.577 56.287 -0.034 0.000 0.987 266 K CB 0.135 32.639 32.500 0.006 0.000 0.779 266 K HN 0.369 nan 8.250 nan 0.000 0.484 267 Q N 1.845 121.548 119.800 -0.162 0.000 2.381 267 Q HA 0.117 4.458 4.340 0.001 0.000 0.243 267 Q C -0.230 175.664 176.000 -0.177 0.000 1.154 267 Q CA 0.238 55.920 55.803 -0.202 0.000 0.899 267 Q CB 0.401 28.918 28.738 -0.369 0.000 1.396 267 Q HN 0.031 nan 8.270 nan 0.000 0.485 268 R N 1.618 122.049 120.500 -0.115 0.000 2.691 268 R HA 0.636 4.976 4.340 0.001 0.000 0.259 268 R C -0.547 175.706 176.300 -0.079 0.000 1.048 268 R CA -1.002 55.043 56.100 -0.092 0.000 1.086 268 R CB 0.929 31.189 30.300 -0.067 0.000 1.166 268 R HN 0.345 nan 8.270 nan 0.000 0.526 269 M N 1.769 121.328 119.600 -0.068 0.000 2.124 269 M HA 0.333 4.814 4.480 0.001 0.000 0.280 269 M C -2.516 173.755 176.300 -0.048 0.000 0.954 269 M CA -2.310 52.956 55.300 -0.056 0.000 0.958 269 M CB 1.465 34.031 32.600 -0.057 0.000 1.611 269 M HN 0.214 nan 8.290 nan 0.000 0.449 270 P HA 0.000 nan 4.420 nan 0.000 0.259 270 P C -0.158 177.121 177.300 -0.034 0.000 1.163 270 P CA 0.390 63.468 63.100 -0.038 0.000 0.760 270 P CB 0.389 32.067 31.700 -0.037 0.000 0.762 271 Q N 1.388 121.170 119.800 -0.030 0.000 2.308 271 Q HA -0.252 4.089 4.340 0.001 0.000 0.209 271 Q C 1.659 177.646 176.000 -0.021 0.000 0.985 271 Q CA 1.330 57.118 55.803 -0.025 0.000 0.881 271 Q CB -0.121 28.603 28.738 -0.022 0.000 0.917 271 Q HN 0.505 nan 8.270 nan 0.000 0.443 272 E N 0.775 120.961 120.200 -0.023 0.000 2.072 272 E HA -0.119 4.231 4.350 0.001 0.000 0.191 272 E C 1.553 178.139 176.600 -0.024 0.000 0.985 272 E CA 1.012 57.399 56.400 -0.021 0.000 0.801 272 E CB 0.022 29.708 29.700 -0.023 0.000 0.750 272 E HN 0.374 nan 8.360 nan 0.000 0.452 273 I N -0.050 120.502 120.570 -0.030 0.000 2.235 273 I HA -0.197 3.974 4.170 0.001 0.000 0.241 273 I C 2.483 178.584 176.117 -0.027 0.000 1.085 273 I CA 1.517 62.796 61.300 -0.035 0.000 1.378 273 I CB -0.784 37.189 38.000 -0.045 0.000 1.076 273 I HN 0.205 nan 8.210 nan 0.000 0.415 274 T N -1.602 112.937 114.554 -0.024 0.000 2.788 274 T HA -0.229 4.122 4.350 0.001 0.000 0.268 274 T C 1.711 176.411 174.700 -0.001 0.000 1.044 274 T CA 1.617 63.708 62.100 -0.015 0.000 1.139 274 T CB -0.826 68.029 68.868 -0.021 0.000 0.867 274 T HN 0.334 nan 8.240 nan 0.000 0.454 275 N N 0.998 119.696 118.700 -0.003 0.000 2.348 275 N HA -0.118 4.623 4.740 0.001 0.000 0.185 275 N C 1.834 177.352 175.510 0.013 0.000 1.019 275 N CA 0.827 53.880 53.050 0.006 0.000 0.880 275 N CB -0.063 38.424 38.487 0.000 0.000 0.965 275 N HN 0.556 nan 8.380 nan 0.000 0.437 276 K N 0.672 121.076 120.400 0.006 0.000 2.097 276 K HA -0.089 4.231 4.320 0.001 0.000 0.206 276 K C 2.041 178.658 176.600 0.029 0.000 1.049 276 K CA 0.762 57.055 56.287 0.010 0.000 0.933 276 K CB -0.075 32.421 32.500 -0.007 0.000 0.717 276 K HN 0.261 nan 8.250 nan 0.000 0.442 277 I N 1.291 121.882 120.570 0.034 0.000 2.194 277 I HA -0.308 3.862 4.170 0.001 0.000 0.246 277 I C 2.070 178.229 176.117 0.070 0.000 1.093 277 I CA 1.462 62.798 61.300 0.060 0.000 1.355 277 I CB -0.269 37.769 38.000 0.063 0.000 1.046 277 I HN 0.146 nan 8.210 nan 0.000 0.413 278 L N -0.306 120.952 121.223 0.058 0.000 2.529 278 L HA -0.007 4.334 4.340 0.001 0.000 0.223 278 L C 2.030 178.925 176.870 0.041 0.000 1.113 278 L CA 0.610 55.484 54.840 0.055 0.000 0.861 278 L CB -0.129 41.972 42.059 0.070 0.000 1.012 278 L HN 0.194 nan 8.230 nan 0.000 0.461 279 K N -1.399 119.025 120.400 0.039 0.000 2.462 279 K HA 0.153 4.474 4.320 0.001 0.000 0.201 279 K C 0.339 176.962 176.600 0.038 0.000 1.268 279 K CA -0.309 55.997 56.287 0.032 0.000 0.933 279 K CB 0.804 33.318 32.500 0.022 0.000 1.162 279 K HN 0.012 nan 8.250 nan 0.000 0.527 280 E N 1.699 121.924 120.200 0.042 0.000 2.425 280 E HA 0.128 4.479 4.350 0.001 0.000 0.258 280 E C -0.145 176.498 176.600 0.072 0.000 1.151 280 E CA 0.090 56.516 56.400 0.044 0.000 0.958 280 E CB 0.541 30.258 29.700 0.030 0.000 0.968 280 E HN 0.196 nan 8.360 nan 0.000 0.451 281 A N 1.539 124.399 122.820 0.066 0.000 2.371 281 A HA 0.212 4.532 4.320 0.001 0.000 0.257 281 A C -0.439 177.227 177.584 0.135 0.000 1.089 281 A CA -0.313 51.782 52.037 0.097 0.000 0.794 281 A CB 0.009 19.050 19.000 0.067 0.000 1.029 281 A HN 0.488 nan 8.150 nan 0.000 0.488 282 F N 3.251 123.219 119.950 0.031 0.000 2.439 282 F HA 0.442 4.969 4.527 0.001 0.000 0.356 282 F C 0.727 176.557 175.800 0.051 0.000 1.161 282 F CA 0.784 58.810 58.000 0.042 0.000 1.151 282 F CB 0.260 39.283 39.000 0.038 0.000 1.222 282 F HN 0.621 nan 8.300 nan 0.000 0.558 283 S N 3.356 118.908 115.700 -0.247 0.000 2.547 283 S HA 0.633 5.104 4.470 0.001 0.000 0.270 283 S C 0.366 174.848 174.600 -0.196 0.000 1.150 283 S CA -0.449 57.659 58.200 -0.154 0.000 0.850 283 S CB 1.148 64.338 63.200 -0.017 0.000 1.118 283 S HN 0.733 nan 8.310 nan 0.000 0.461 284 A N 1.571 124.336 122.820 -0.092 0.000 1.948 284 A HA -0.112 4.208 4.320 0.001 0.000 0.220 284 A C 1.843 179.464 177.584 0.062 0.000 1.177 284 A CA 2.078 54.118 52.037 0.005 0.000 0.636 284 A CB -1.066 17.998 19.000 0.107 0.000 0.815 284 A HN 0.928 nan 8.150 nan 0.000 0.449 285 E N -0.599 119.651 120.200 0.083 0.000 2.028 285 E HA -0.151 4.200 4.350 0.001 0.000 0.190 285 E C 2.071 178.686 176.600 0.025 0.000 0.984 285 E CA 1.059 57.520 56.400 0.103 0.000 0.800 285 E CB -0.204 29.556 29.700 0.100 0.000 0.758 285 E HN 0.624 nan 8.360 nan 0.000 0.448 286 E N 0.867 121.059 120.200 -0.013 0.000 2.118 286 E HA -0.166 4.184 4.350 0.001 0.000 0.195 286 E C 1.813 178.377 176.600 -0.061 0.000 0.992 286 E CA 0.790 57.169 56.400 -0.034 0.000 0.804 286 E CB -0.178 29.506 29.700 -0.025 0.000 0.741 286 E HN 0.233 nan 8.360 nan 0.000 0.458 287 N N 0.521 119.171 118.700 -0.083 0.000 2.216 287 N HA -0.118 4.622 4.740 0.001 0.000 0.183 287 N C 1.642 177.113 175.510 -0.064 0.000 1.017 287 N CA 0.583 53.589 53.050 -0.073 0.000 0.861 287 N CB -0.524 37.895 38.487 -0.113 0.000 0.986 287 N HN 0.119 nan 8.380 nan 0.000 0.428 288 F N 1.675 121.485 119.950 -0.233 0.000 2.186 288 F HA -0.047 4.480 4.527 0.001 0.000 0.299 288 F C 2.081 177.666 175.800 -0.358 0.000 1.090 288 F CA 0.467 58.221 58.000 -0.410 0.000 1.307 288 F CB -0.326 38.189 39.000 -0.807 0.000 1.019 288 F HN -0.065 nan 8.300 nan 0.000 0.489 289 L N 0.617 121.682 121.223 -0.264 0.000 2.012 289 L HA -0.210 4.131 4.340 0.001 0.000 0.210 289 L C 2.208 178.913 176.870 -0.274 0.000 1.073 289 L CA 1.957 56.642 54.840 -0.258 0.000 0.748 289 L CB -0.873 41.117 42.059 -0.115 0.000 0.891 289 L HN 0.228 nan 8.230 nan 0.000 0.431 290 I N -0.997 119.457 120.570 -0.192 0.000 2.127 290 I HA -0.319 3.851 4.170 0.001 0.000 0.241 290 I C 2.451 178.459 176.117 -0.183 0.000 1.075 290 I CA 1.577 62.792 61.300 -0.141 0.000 1.334 290 I CB -0.608 37.351 38.000 -0.069 0.000 1.040 290 I HN 0.385 nan 8.210 nan 0.000 0.405 291 L N 0.903 121.982 121.223 -0.240 0.000 2.013 291 L HA -0.256 4.084 4.340 0.001 0.000 0.212 291 L C 2.702 179.389 176.870 -0.304 0.000 1.073 291 L CA 2.760 57.456 54.840 -0.241 0.000 0.753 291 L CB -1.159 40.722 42.059 -0.297 0.000 0.890 291 L HN 0.513 nan 8.230 nan 0.000 0.432 292 T N -3.277 110.967 114.554 -0.515 0.000 2.643 292 T HA -0.259 4.091 4.350 0.001 0.000 0.264 292 T C 1.814 176.350 174.700 -0.272 0.000 1.045 292 T CA 1.434 63.264 62.100 -0.449 0.000 1.155 292 T CB -0.801 67.707 68.868 -0.600 0.000 0.863 292 T HN 0.521 nan 8.240 nan 0.000 0.420 293 E N 0.469 120.534 120.200 -0.225 0.000 2.070 293 E HA -0.130 4.221 4.350 0.001 0.000 0.197 293 E C 2.369 178.897 176.600 -0.120 0.000 1.004 293 E CA 1.510 57.819 56.400 -0.152 0.000 0.805 293 E CB -0.252 29.374 29.700 -0.124 0.000 0.744 293 E HN 0.544 nan 8.360 nan 0.000 0.451 294 M N -0.334 119.200 119.600 -0.111 0.000 2.067 294 M HA -0.165 4.316 4.480 0.001 0.000 0.260 294 M C 2.481 178.752 176.300 -0.049 0.000 1.069 294 M CA 1.541 56.797 55.300 -0.073 0.000 1.117 294 M CB -0.291 32.269 32.600 -0.066 0.000 1.334 294 M HN 0.183 nan 8.290 nan 0.000 0.407 295 A N -0.405 122.377 122.820 -0.065 0.000 2.019 295 A HA -0.112 4.208 4.320 0.001 0.000 0.219 295 A C 2.106 179.638 177.584 -0.087 0.000 1.164 295 A CA 1.952 53.975 52.037 -0.022 0.000 0.644 295 A CB -0.906 18.121 19.000 0.045 0.000 0.805 295 A HN 0.497 nan 8.150 nan 0.000 0.449 296 T N 0.028 114.492 114.554 -0.151 0.000 2.809 296 T HA -0.091 4.260 4.350 0.001 0.000 0.260 296 T C 1.842 176.478 174.700 -0.106 0.000 1.039 296 T CA 1.555 63.555 62.100 -0.166 0.000 1.141 296 T CB -0.393 68.373 68.868 -0.171 0.000 0.869 296 T HN 0.594 nan 8.240 nan 0.000 0.437 297 N N 0.458 119.112 118.700 -0.075 0.000 2.104 297 N HA -0.137 4.604 4.740 0.001 0.000 0.190 297 N C 1.766 177.247 175.510 -0.048 0.000 1.024 297 N CA 0.979 53.994 53.050 -0.059 0.000 0.853 297 N CB -0.240 38.218 38.487 -0.047 0.000 1.008 297 N HN 0.461 nan 8.380 nan 0.000 0.424 298 H N 0.212 119.223 119.070 -0.099 0.000 2.352 298 H HA -0.108 4.449 4.556 0.001 0.000 0.299 298 H C 1.867 177.148 175.328 -0.078 0.000 1.097 298 H CA 1.935 57.928 56.048 -0.091 0.000 1.311 298 H CB -0.003 29.709 29.762 -0.084 0.000 1.377 298 H HN 0.191 nan 8.280 nan 0.000 0.504 299 V N -0.486 119.329 119.914 -0.166 0.000 2.358 299 V HA -0.211 3.909 4.120 0.001 0.000 0.246 299 V C 2.261 178.252 176.094 -0.172 0.000 1.047 299 V CA 1.726 63.913 62.300 -0.189 0.000 1.035 299 V CB -0.825 30.918 31.823 -0.133 0.000 0.658 299 V HN 0.310 nan 8.190 nan 0.000 0.452 300 Q N 0.990 120.710 119.800 -0.135 0.000 2.096 300 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 300 Q C 2.480 178.416 176.000 -0.107 0.000 0.982 300 Q CA 2.611 58.353 55.803 -0.101 0.000 0.850 300 Q CB -0.537 28.153 28.738 -0.081 0.000 0.901 300 Q HN 0.821 nan 8.270 nan 0.000 0.422 301 V N -1.730 118.099 119.914 -0.142 0.000 2.591 301 V HA -0.124 3.996 4.120 0.001 0.000 0.249 301 V C 2.044 178.052 176.094 -0.143 0.000 1.053 301 V CA 0.979 63.200 62.300 -0.132 0.000 1.068 301 V CB -0.592 31.156 31.823 -0.125 0.000 0.689 301 V HN 0.207 nan 8.190 nan 0.000 0.462 302 L N 0.572 121.632 121.223 -0.271 0.000 2.056 302 L HA -0.023 4.318 4.340 0.001 0.000 0.207 302 L C 2.495 179.331 176.870 -0.057 0.000 1.078 302 L CA 2.003 56.723 54.840 -0.201 0.000 0.749 302 L CB -0.546 41.296 42.059 -0.363 0.000 0.901 302 L HN 0.180 nan 8.230 nan 0.000 0.433 303 V N -0.307 119.552 119.914 -0.092 0.000 2.332 303 V HA -0.256 3.865 4.120 0.001 0.000 0.248 303 V C 2.658 178.711 176.094 -0.068 0.000 1.055 303 V CA 1.788 64.041 62.300 -0.079 0.000 1.038 303 V CB -0.747 31.044 31.823 -0.053 0.000 0.651 303 V HN 0.444 nan 8.190 nan 0.000 0.450 304 E N -0.396 119.781 120.200 -0.038 0.000 2.077 304 E HA -0.212 4.138 4.350 0.001 0.000 0.193 304 E C 1.983 178.579 176.600 -0.007 0.000 0.989 304 E CA 1.442 57.830 56.400 -0.020 0.000 0.800 304 E CB -0.416 29.277 29.700 -0.011 0.000 0.746 304 E HN 0.659 nan 8.360 nan 0.000 0.452 305 F N 1.884 121.768 119.950 -0.110 0.000 2.113 305 F HA -0.176 4.352 4.527 0.001 0.000 0.297 305 F C 2.266 177.983 175.800 -0.137 0.000 1.103 305 F CA 1.773 59.723 58.000 -0.084 0.000 1.248 305 F CB -0.494 38.476 39.000 -0.050 0.000 0.999 305 F HN -0.084 nan 8.300 nan 0.000 0.475 306 T N 1.769 116.155 114.554 -0.280 0.000 2.684 306 T HA -0.247 4.104 4.350 0.001 0.000 0.267 306 T C 1.920 176.217 174.700 -0.672 0.000 1.036 306 T CA 2.001 63.737 62.100 -0.606 0.000 1.148 306 T CB -0.463 68.020 68.868 -0.641 0.000 0.863 306 T HN 0.459 nan 8.240 nan 0.000 0.436 307 K N 1.359 121.561 120.400 -0.330 0.000 2.288 307 K HA 0.027 4.348 4.320 0.001 0.000 0.201 307 K C 1.676 178.226 176.600 -0.083 0.000 1.048 307 K CA 0.997 57.252 56.287 -0.054 0.000 0.956 307 K CB -0.112 32.433 32.500 0.075 0.000 0.746 307 K HN 0.185 nan 8.250 nan 0.000 0.461 308 K N 1.102 121.394 120.400 -0.180 0.000 2.505 308 K HA 0.170 4.491 4.320 0.001 0.000 0.192 308 K C 0.194 176.643 176.600 -0.250 0.000 1.025 308 K CA -0.097 56.084 56.287 -0.177 0.000 1.086 308 K CB -0.023 32.398 32.500 -0.132 0.000 0.840 308 K HN 0.142 nan 8.250 nan 0.000 0.514 309 L N 2.942 123.990 121.223 -0.290 0.000 2.417 309 L HA 0.141 4.481 4.340 0.001 0.000 0.268 309 L C -1.936 174.855 176.870 -0.131 0.000 1.158 309 L CA -2.007 52.674 54.840 -0.265 0.000 0.819 309 L CB 0.475 42.348 42.059 -0.309 0.000 1.112 309 L HN -0.068 nan 8.230 nan 0.000 0.458 310 P HA 0.110 nan 4.420 nan 0.000 0.274 310 P C 0.536 177.827 177.300 -0.014 0.000 1.291 310 P CA 0.352 63.396 63.100 -0.093 0.000 0.815 310 P CB 0.985 32.656 31.700 -0.048 0.000 0.897 311 G N 3.695 112.489 108.800 -0.011 0.000 2.213 311 G HA2 -0.369 3.592 3.960 0.001 0.000 0.236 311 G HA3 -0.369 3.592 3.960 0.001 0.000 0.236 311 G C 0.555 175.474 174.900 0.032 0.000 0.991 311 G CA 0.121 45.226 45.100 0.008 0.000 0.629 311 G HN 0.441 nan 8.290 nan 0.000 0.517 312 F N 1.885 121.789 119.950 -0.077 0.000 2.065 312 F HA -0.104 4.423 4.527 0.001 0.000 0.298 312 F C 2.796 178.555 175.800 -0.068 0.000 1.112 312 F CA 2.780 60.736 58.000 -0.073 0.000 1.212 312 F CB -0.139 38.804 39.000 -0.096 0.000 0.975 312 F HN 0.269 nan 8.300 nan 0.000 0.476 313 Q N -0.531 119.269 119.800 -0.001 0.000 2.297 313 Q HA -0.170 4.170 4.340 0.001 0.000 0.208 313 Q C 1.517 177.442 176.000 -0.125 0.000 0.981 313 Q CA 1.687 57.441 55.803 -0.081 0.000 0.876 313 Q CB -1.109 27.632 28.738 0.005 0.000 0.921 313 Q HN 0.565 nan 8.270 nan 0.000 0.446 314 T N -1.675 112.816 114.554 -0.106 0.000 3.418 314 T HA 0.491 4.842 4.350 0.001 0.000 0.239 314 T C 0.357 174.984 174.700 -0.121 0.000 0.905 314 T CA -0.148 61.901 62.100 -0.085 0.000 0.929 314 T CB -0.582 68.257 68.868 -0.048 0.000 1.121 314 T HN -0.044 nan 8.240 nan 0.000 0.608 315 L N -0.204 120.895 121.223 -0.206 0.000 2.277 315 L HA 0.584 4.925 4.340 0.001 0.000 0.254 315 L C -0.412 176.341 176.870 -0.194 0.000 1.044 315 L CA -1.484 53.217 54.840 -0.231 0.000 0.842 315 L CB 1.706 43.538 42.059 -0.377 0.000 1.422 315 L HN 0.113 nan 8.230 nan 0.000 0.422 316 D N -0.963 119.349 120.400 -0.146 0.000 2.348 316 D HA 0.005 4.646 4.640 0.001 0.000 0.253 316 D C 1.168 177.418 176.300 -0.084 0.000 1.161 316 D CA 0.140 54.097 54.000 -0.071 0.000 0.876 316 D CB 0.643 41.421 40.800 -0.037 0.000 1.160 316 D HN 0.408 nan 8.370 nan 0.000 0.459 317 H N 2.872 121.895 119.070 -0.078 0.000 2.518 317 H HA -0.137 4.420 4.556 0.001 0.000 0.294 317 H C 0.678 175.995 175.328 -0.018 0.000 1.083 317 H CA 1.461 57.477 56.048 -0.054 0.000 1.264 317 H CB 0.627 30.370 29.762 -0.032 0.000 1.370 317 H HN 0.668 nan 8.280 nan 0.000 0.560 318 E N -0.796 119.437 120.200 0.055 0.000 2.364 318 E HA -0.032 4.319 4.350 0.001 0.000 0.196 318 E C 1.171 177.802 176.600 0.052 0.000 0.990 318 E CA 0.288 56.729 56.400 0.068 0.000 0.886 318 E CB 0.361 30.104 29.700 0.072 0.000 0.866 318 E HN 0.306 nan 8.360 nan 0.000 0.493 319 D N 0.895 121.292 120.400 -0.005 0.000 2.216 319 D HA -0.079 4.562 4.640 0.001 0.000 0.208 319 D C 1.865 178.130 176.300 -0.059 0.000 0.960 319 D CA 0.624 54.617 54.000 -0.012 0.000 0.861 319 D CB 0.041 40.820 40.800 -0.035 0.000 0.985 319 D HN -0.031 nan 8.370 nan 0.000 0.493 320 Q N 0.546 120.217 119.800 -0.214 0.000 2.030 320 Q HA -0.108 4.233 4.340 0.001 0.000 0.204 320 Q C 2.160 178.195 176.000 0.058 0.000 0.986 320 Q CA 1.459 57.043 55.803 -0.364 0.000 0.843 320 Q CB -0.137 28.248 28.738 -0.589 0.000 0.904 320 Q HN 0.517 nan 8.270 nan 0.000 0.420 321 I N -3.338 117.229 120.570 -0.004 0.000 3.059 321 I HA 0.171 4.341 4.170 0.001 0.000 0.270 321 I C 1.925 178.093 176.117 0.085 0.000 1.238 321 I CA 0.778 62.117 61.300 0.065 0.000 1.478 321 I CB -0.362 37.672 38.000 0.058 0.000 1.097 321 I HN 0.103 nan 8.210 nan 0.000 0.455 322 A N 2.889 125.759 122.820 0.083 0.000 1.845 322 A HA -0.068 4.253 4.320 0.001 0.000 0.215 322 A C 2.347 179.962 177.584 0.051 0.000 1.195 322 A CA 1.657 53.735 52.037 0.068 0.000 0.616 322 A CB -0.963 18.093 19.000 0.093 0.000 0.832 322 A HN 0.490 nan 8.150 nan 0.000 0.443 323 L N -0.662 120.623 121.223 0.104 0.000 1.990 323 L HA -0.252 4.089 4.340 0.001 0.000 0.213 323 L C 2.704 179.630 176.870 0.094 0.000 1.072 323 L CA 1.566 56.479 54.840 0.122 0.000 0.755 323 L CB -0.880 41.317 42.059 0.231 0.000 0.889 323 L HN 0.379 nan 8.230 nan 0.000 0.432 324 L N -0.183 121.106 121.223 0.110 0.000 1.989 324 L HA -0.273 4.067 4.340 0.001 0.000 0.211 324 L C 2.779 179.679 176.870 0.050 0.000 1.071 324 L CA 1.569 56.443 54.840 0.057 0.000 0.749 324 L CB -0.495 41.598 42.059 0.057 0.000 0.890 324 L HN 0.249 nan 8.230 nan 0.000 0.431 325 K N -0.239 120.191 120.400 0.050 0.000 2.103 325 K HA -0.168 4.153 4.320 0.001 0.000 0.207 325 K C 1.987 178.613 176.600 0.043 0.000 1.048 325 K CA 1.442 57.756 56.287 0.045 0.000 0.930 325 K CB -0.294 32.223 32.500 0.028 0.000 0.716 325 K HN 0.399 nan 8.250 nan 0.000 0.444 326 G N -0.282 108.530 108.800 0.019 0.000 2.403 326 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 326 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 326 G C 1.407 176.335 174.900 0.047 0.000 1.154 326 G CA 0.927 46.034 45.100 0.013 0.000 0.784 326 G HN 0.464 nan 8.290 nan 0.000 0.538 327 S N 0.543 116.279 115.700 0.060 0.000 2.528 327 S HA 0.423 4.893 4.470 0.001 0.000 0.219 327 S C 2.483 177.141 174.600 0.096 0.000 0.985 327 S CA 1.047 59.292 58.200 0.076 0.000 0.914 327 S CB 0.064 63.309 63.200 0.076 0.000 0.776 327 S HN 0.507 nan 8.310 nan 0.000 0.526 328 A N 2.127 125.009 122.820 0.105 0.000 1.896 328 A HA -0.108 4.213 4.320 0.001 0.000 0.220 328 A C 2.348 180.022 177.584 0.151 0.000 1.206 328 A CA 2.350 54.476 52.037 0.148 0.000 0.647 328 A CB -1.409 17.702 19.000 0.185 0.000 0.828 328 A HN 0.487 nan 8.150 nan 0.000 0.455 329 V N -0.532 119.425 119.914 0.072 0.000 2.244 329 V HA -0.255 3.866 4.120 0.001 0.000 0.244 329 V C 2.419 178.526 176.094 0.023 0.000 1.042 329 V CA 2.353 64.590 62.300 -0.105 0.000 1.006 329 V CB -0.990 30.713 31.823 -0.199 0.000 0.641 329 V HN 0.674 nan 8.190 nan 0.000 0.446 330 E N 0.478 120.748 120.200 0.117 0.000 2.033 330 E HA -0.276 4.075 4.350 0.001 0.000 0.199 330 E C 2.291 178.973 176.600 0.136 0.000 1.011 330 E CA 1.684 58.170 56.400 0.143 0.000 0.815 330 E CB -0.499 29.265 29.700 0.105 0.000 0.755 330 E HN 0.568 nan 8.360 nan 0.000 0.451 331 A N 1.174 124.075 122.820 0.134 0.000 1.948 331 A HA -0.251 4.070 4.320 0.001 0.000 0.220 331 A C 2.139 179.793 177.584 0.115 0.000 1.177 331 A CA 1.845 53.986 52.037 0.173 0.000 0.636 331 A CB -0.601 18.531 19.000 0.220 0.000 0.815 331 A HN 0.357 nan 8.150 nan 0.000 0.449 332 M N -1.921 117.668 119.600 -0.019 0.000 2.099 332 M HA -0.064 4.416 4.480 0.001 0.000 0.262 332 M C 1.674 177.800 176.300 -0.290 0.000 1.067 332 M CA 1.870 56.927 55.300 -0.405 0.000 1.124 332 M CB -0.221 32.177 32.600 -0.337 0.000 1.353 332 M HN 0.304 nan 8.290 nan 0.000 0.410 333 F N 0.476 120.378 119.950 -0.080 0.000 2.325 333 F HA -0.109 4.418 4.527 0.001 0.000 0.299 333 F C 2.056 177.907 175.800 0.085 0.000 1.090 333 F CA 0.778 58.757 58.000 -0.035 0.000 1.392 333 F CB -0.801 38.050 39.000 -0.249 0.000 1.053 333 F HN 0.186 nan 8.300 nan 0.000 0.521 334 L N 0.248 121.622 121.223 0.251 0.000 2.072 334 L HA -0.108 4.232 4.340 0.001 0.000 0.205 334 L C 2.523 179.460 176.870 0.110 0.000 1.079 334 L CA 1.601 56.592 54.840 0.251 0.000 0.752 334 L CB -0.711 41.484 42.059 0.227 0.000 0.906 334 L HN -0.045 nan 8.230 nan 0.000 0.436 335 R N -0.775 119.723 120.500 -0.003 0.000 2.075 335 R HA -0.056 4.284 4.340 0.001 0.000 0.232 335 R C 2.241 178.446 176.300 -0.158 0.000 1.126 335 R CA 1.843 57.872 56.100 -0.118 0.000 0.963 335 R CB -0.721 29.443 30.300 -0.226 0.000 0.858 335 R HN 0.390 nan 8.270 nan 0.000 0.435 336 S N 0.288 115.915 115.700 -0.121 0.000 2.368 336 S HA -0.107 4.364 4.470 0.001 0.000 0.225 336 S C 1.956 176.377 174.600 -0.298 0.000 1.030 336 S CA 1.153 59.281 58.200 -0.121 0.000 0.999 336 S CB -0.445 62.779 63.200 0.040 0.000 0.844 336 S HN 0.558 nan 8.310 nan 0.000 0.459 337 A N 1.421 124.083 122.820 -0.263 0.000 1.877 337 A HA -0.164 4.157 4.320 0.001 0.000 0.216 337 A C 2.051 179.536 177.584 -0.166 0.000 1.186 337 A CA 1.727 53.554 52.037 -0.350 0.000 0.620 337 A CB -0.665 18.294 19.000 -0.070 0.000 0.822 337 A HN 0.591 nan 8.150 nan 0.000 0.443 338 E N -0.381 119.696 120.200 -0.205 0.000 2.058 338 E HA -0.199 4.152 4.350 0.001 0.000 0.194 338 E C 1.848 178.275 176.600 -0.289 0.000 0.997 338 E CA 1.569 57.674 56.400 -0.492 0.000 0.801 338 E CB -0.145 28.989 29.700 -0.944 0.000 0.746 338 E HN 0.484 nan 8.360 nan 0.000 0.450 339 I N 0.565 121.006 120.570 -0.215 0.000 2.163 339 I HA -0.202 3.969 4.170 0.001 0.000 0.240 339 I C 2.383 178.444 176.117 -0.093 0.000 1.081 339 I CA 1.022 62.235 61.300 -0.144 0.000 1.353 339 I CB -1.485 36.445 38.000 -0.117 0.000 1.054 339 I HN 0.202 nan 8.210 nan 0.000 0.407 340 F N 2.535 122.338 119.950 -0.245 0.000 2.154 340 F HA -0.228 4.300 4.527 0.001 0.000 0.301 340 F C 2.055 177.766 175.800 -0.149 0.000 1.087 340 F CA 1.640 59.506 58.000 -0.222 0.000 1.274 340 F CB -0.297 38.431 39.000 -0.452 0.000 1.009 340 F HN 0.176 nan 8.300 nan 0.000 0.485 341 N N 0.767 119.460 118.700 -0.012 0.000 2.434 341 N HA -0.010 4.730 4.740 0.001 0.000 0.196 341 N C -0.156 175.314 175.510 -0.068 0.000 1.183 341 N CA 0.275 53.314 53.050 -0.018 0.000 0.849 341 N CB 0.008 38.549 38.487 0.089 0.000 0.992 341 N HN 0.298 nan 8.380 nan 0.000 0.460 342 K N 0.974 121.304 120.400 -0.116 0.000 2.143 342 K HA 0.137 4.457 4.320 0.001 0.000 0.272 342 K C 0.168 176.697 176.600 -0.118 0.000 1.001 342 K CA -0.550 55.678 56.287 -0.099 0.000 0.915 342 K CB 0.971 33.411 32.500 -0.100 0.000 1.047 342 K HN -0.268 nan 8.250 nan 0.000 0.458 343 K N 3.996 124.343 120.400 -0.088 0.000 2.336 343 K HA 0.107 4.428 4.320 0.001 0.000 0.290 343 K C -0.911 175.630 176.600 -0.099 0.000 1.067 343 K CA 0.384 56.618 56.287 -0.088 0.000 0.962 343 K CB -0.317 32.147 32.500 -0.060 0.000 1.008 343 K HN 0.424 nan 8.250 nan 0.000 0.467 344 L N 5.779 126.935 121.223 -0.111 0.000 2.400 344 L HA 0.571 4.912 4.340 0.001 0.000 0.264 344 L C -1.627 175.180 176.870 -0.104 0.000 1.061 344 L CA -2.458 52.310 54.840 -0.121 0.000 0.799 344 L CB 0.931 42.931 42.059 -0.098 0.000 1.240 344 L HN 0.600 nan 8.230 nan 0.000 0.461 345 P HA 0.109 nan 4.420 nan 0.000 0.289 345 P C -0.961 176.413 177.300 0.123 0.000 1.299 345 P CA -0.673 62.379 63.100 -0.080 0.000 0.766 345 P CB 0.221 31.793 31.700 -0.212 0.000 1.226 346 S N -0.825 114.958 115.700 0.138 0.000 2.885 346 S HA 0.156 4.627 4.470 0.001 0.000 0.334 346 S C 1.291 175.968 174.600 0.129 0.000 1.224 346 S CA 0.089 58.357 58.200 0.114 0.000 1.080 346 S CB -1.603 61.637 63.200 0.066 0.000 0.801 346 S HN 1.024 nan 8.310 nan 0.000 0.510 347 G N 2.640 111.458 108.800 0.030 0.000 2.337 347 G HA2 -0.335 3.626 3.960 0.001 0.000 0.290 347 G HA3 -0.335 3.626 3.960 0.001 0.000 0.290 347 G C 0.356 175.196 174.900 -0.101 0.000 1.003 347 G CA 1.069 46.142 45.100 -0.044 0.000 0.825 347 G HN 0.962 nan 8.290 nan 0.000 0.509 348 H N -0.377 118.661 119.070 -0.053 0.000 2.448 348 H HA 0.151 4.708 4.556 0.001 0.000 0.292 348 H C 2.771 178.063 175.328 -0.060 0.000 1.035 348 H CA 1.497 57.517 56.048 -0.047 0.000 1.349 348 H CB 0.244 29.977 29.762 -0.049 0.000 1.425 348 H HN 0.431 nan 8.280 nan 0.000 0.539 349 S N 0.121 115.829 115.700 0.013 0.000 2.402 349 S HA -0.129 4.341 4.470 0.001 0.000 0.229 349 S C 1.373 175.934 174.600 -0.065 0.000 1.021 349 S CA 1.433 59.573 58.200 -0.100 0.000 0.974 349 S CB -0.083 63.004 63.200 -0.188 0.000 0.800 349 S HN 0.461 nan 8.310 nan 0.000 0.484 350 D N 1.060 121.432 120.400 -0.046 0.000 2.149 350 D HA -0.017 4.624 4.640 0.001 0.000 0.201 350 D C 1.852 178.147 176.300 -0.009 0.000 0.972 350 D CA 0.405 54.384 54.000 -0.035 0.000 0.835 350 D CB -0.129 40.640 40.800 -0.051 0.000 0.966 350 D HN 0.144 nan 8.370 nan 0.000 0.476 351 L N 0.328 121.538 121.223 -0.023 0.000 2.017 351 L HA -0.097 4.244 4.340 0.001 0.000 0.208 351 L C 1.894 178.829 176.870 0.109 0.000 1.073 351 L CA 1.369 56.210 54.840 0.002 0.000 0.745 351 L CB -0.595 41.436 42.059 -0.046 0.000 0.894 351 L HN 0.082 nan 8.230 nan 0.000 0.432 352 L N -0.083 121.206 121.223 0.110 0.000 1.989 352 L HA -0.240 4.101 4.340 0.001 0.000 0.211 352 L C 2.531 179.561 176.870 0.266 0.000 1.071 352 L CA 2.150 57.097 54.840 0.178 0.000 0.749 352 L CB -0.999 41.141 42.059 0.135 0.000 0.890 352 L HN 0.503 nan 8.230 nan 0.000 0.431 353 E N -0.854 119.487 120.200 0.235 0.000 2.118 353 E HA -0.264 4.087 4.350 0.001 0.000 0.195 353 E C 2.017 178.793 176.600 0.292 0.000 0.992 353 E CA 1.171 57.728 56.400 0.261 0.000 0.804 353 E CB -0.102 29.642 29.700 0.073 0.000 0.741 353 E HN 0.643 nan 8.360 nan 0.000 0.458 354 A N 1.309 124.278 122.820 0.249 0.000 1.877 354 A HA -0.172 4.149 4.320 0.001 0.000 0.216 354 A C 2.132 180.061 177.584 0.576 0.000 1.186 354 A CA 1.237 53.471 52.037 0.329 0.000 0.620 354 A CB -0.370 18.699 19.000 0.114 0.000 0.822 354 A HN 0.147 nan 8.150 nan 0.000 0.443 355 R N -0.572 120.243 120.500 0.526 0.000 2.073 355 R HA -0.060 4.281 4.340 0.001 0.000 0.234 355 R C 2.066 178.521 176.300 0.258 0.000 1.134 355 R CA 1.583 57.890 56.100 0.345 0.000 0.952 355 R CB -0.634 29.827 30.300 0.268 0.000 0.850 355 R HN 0.564 nan 8.270 nan 0.000 0.433 356 I N 0.713 121.483 120.570 0.333 0.000 2.194 356 I HA -0.347 3.823 4.170 0.001 0.000 0.246 356 I C 2.581 178.893 176.117 0.325 0.000 1.093 356 I CA 1.565 63.082 61.300 0.362 0.000 1.355 356 I CB -0.261 38.055 38.000 0.526 0.000 1.046 356 I HN 0.193 nan 8.210 nan 0.000 0.413 357 R N 0.380 121.090 120.500 0.350 0.000 2.070 357 R HA -0.126 4.214 4.340 0.001 0.000 0.227 357 R C 1.565 177.996 176.300 0.219 0.000 1.147 357 R CA 1.258 57.531 56.100 0.289 0.000 0.924 357 R CB -0.560 29.927 30.300 0.311 0.000 0.827 357 R HN 0.346 nan 8.270 nan 0.000 0.431 358 N N 1.468 120.287 118.700 0.199 0.000 3.167 358 N HA -0.046 4.695 4.740 0.001 0.000 0.318 358 N C -0.292 175.229 175.510 0.019 0.000 1.268 358 N CA -0.042 53.047 53.050 0.066 0.000 1.197 358 N CB 0.238 38.688 38.487 -0.061 0.000 1.464 358 N HN 0.195 nan 8.380 nan 0.000 0.555 359 S N -0.931 114.865 115.700 0.160 0.000 2.846 359 S HA 0.267 4.738 4.470 0.001 0.000 0.249 359 S C 0.939 175.821 174.600 0.470 0.000 1.028 359 S CA 0.095 58.442 58.200 0.246 0.000 1.043 359 S CB 0.488 63.846 63.200 0.264 0.000 0.990 359 S HN 0.390 nan 8.310 nan 0.000 0.564 360 G N 1.541 110.557 108.800 0.361 0.000 2.137 360 G HA2 -0.193 3.768 3.960 0.001 0.000 0.237 360 G HA3 -0.193 3.768 3.960 0.001 0.000 0.237 360 G C -0.130 174.842 174.900 0.120 0.000 1.002 360 G CA 0.193 45.508 45.100 0.358 0.000 0.702 360 G HN 0.615 nan 8.290 nan 0.000 0.515 361 I N 1.461 122.104 120.570 0.122 0.000 2.354 361 I HA 0.314 4.485 4.170 0.001 0.000 0.292 361 I C 0.432 176.574 176.117 0.041 0.000 0.989 361 I CA -0.571 60.720 61.300 -0.015 0.000 1.188 361 I CB 1.773 39.812 38.000 0.065 0.000 1.342 361 I HN 0.055 nan 8.210 nan 0.000 0.457 362 S N 4.584 120.320 115.700 0.060 0.000 2.505 362 S HA 0.034 4.505 4.470 0.001 0.000 0.276 362 S C 0.646 175.183 174.600 -0.105 0.000 1.274 362 S CA -0.657 57.533 58.200 -0.016 0.000 1.053 362 S CB 0.812 63.974 63.200 -0.064 0.000 0.919 362 S HN 0.540 nan 8.310 nan 0.000 0.490 363 D N 2.470 122.804 120.400 -0.110 0.000 2.276 363 D HA -0.263 4.377 4.640 0.001 0.000 0.200 363 D C 1.779 177.924 176.300 -0.258 0.000 1.004 363 D CA 1.606 55.526 54.000 -0.134 0.000 0.898 363 D CB -0.254 40.504 40.800 -0.070 0.000 0.906 363 D HN 0.888 nan 8.370 nan 0.000 0.457 364 E N -0.305 119.647 120.200 -0.412 0.000 2.396 364 E HA -0.230 4.121 4.350 0.001 0.000 0.200 364 E C 1.118 177.301 176.600 -0.696 0.000 1.023 364 E CA 0.955 57.028 56.400 -0.545 0.000 0.857 364 E CB -0.383 28.933 29.700 -0.639 0.000 0.775 364 E HN 0.527 nan 8.360 nan 0.000 0.525 365 Y N 0.028 120.122 120.300 -0.344 0.000 2.559 365 Y HA 0.267 4.818 4.550 0.001 0.000 0.279 365 Y C 2.241 177.841 175.900 -0.500 0.000 1.117 365 Y CA -0.450 57.327 58.100 -0.538 0.000 1.263 365 Y CB 0.138 38.348 38.460 -0.416 0.000 1.230 365 Y HN -0.101 nan 8.280 nan 0.000 0.528 366 I N 0.212 120.630 120.570 -0.253 0.000 2.163 366 I HA -0.316 3.855 4.170 0.001 0.000 0.243 366 I C 2.108 177.905 176.117 -0.533 0.000 1.085 366 I CA 1.761 62.798 61.300 -0.438 0.000 1.347 366 I CB -0.605 37.238 38.000 -0.262 0.000 1.044 366 I HN 0.259 nan 8.210 nan 0.000 0.408 367 T N 1.736 116.119 114.554 -0.284 0.000 2.607 367 T HA -0.108 4.243 4.350 0.001 0.000 0.267 367 T C -0.411 174.174 174.700 -0.191 0.000 1.049 367 T CA 1.924 63.931 62.100 -0.155 0.000 1.162 367 T CB -1.393 67.408 68.868 -0.111 0.000 0.863 367 T HN 0.296 nan 8.240 nan 0.000 0.424 368 P HA -0.038 nan 4.420 nan 0.000 0.220 368 P C 1.655 178.852 177.300 -0.172 0.000 1.148 368 P CA 1.038 63.982 63.100 -0.261 0.000 0.803 368 P CB -0.188 31.223 31.700 -0.481 0.000 0.782 369 M N -1.163 118.241 119.600 -0.326 0.000 2.067 369 M HA -0.144 4.337 4.480 0.001 0.000 0.260 369 M C 2.048 177.933 176.300 -0.692 0.000 1.069 369 M CA 2.114 57.147 55.300 -0.445 0.000 1.117 369 M CB -0.488 31.692 32.600 -0.700 0.000 1.334 369 M HN -0.198 nan 8.290 nan 0.000 0.407 370 F N -1.223 118.487 119.950 -0.400 0.000 2.234 370 F HA -0.179 4.348 4.527 0.001 0.000 0.299 370 F C 2.845 178.592 175.800 -0.088 0.000 1.087 370 F CA 0.702 58.540 58.000 -0.270 0.000 1.340 370 F CB -0.537 38.413 39.000 -0.084 0.000 1.031 370 F HN 0.272 nan 8.300 nan 0.000 0.500 371 S N 0.593 116.355 115.700 0.102 0.000 2.356 371 S HA -0.257 4.214 4.470 0.001 0.000 0.223 371 S C 1.974 176.671 174.600 0.162 0.000 1.032 371 S CA 1.357 59.626 58.200 0.115 0.000 1.005 371 S CB -0.618 62.622 63.200 0.067 0.000 0.867 371 S HN 0.372 nan 8.310 nan 0.000 0.449 372 F N 1.494 121.448 119.950 0.006 0.000 2.102 372 F HA -0.069 4.458 4.527 0.001 0.000 0.298 372 F C 1.897 177.780 175.800 0.139 0.000 1.105 372 F CA 1.509 59.536 58.000 0.046 0.000 1.239 372 F CB -0.904 38.104 39.000 0.014 0.000 0.991 372 F HN 0.261 nan 8.300 nan 0.000 0.474 373 Y N 1.239 121.479 120.300 -0.101 0.000 2.114 373 Y HA -0.237 4.314 4.550 0.001 0.000 0.282 373 Y C 2.464 178.345 175.900 -0.032 0.000 1.165 373 Y CA 1.443 59.445 58.100 -0.163 0.000 1.148 373 Y CB -1.397 36.921 38.460 -0.237 0.000 0.972 373 Y HN 0.125 nan 8.280 nan 0.000 0.504 374 K N 0.016 120.545 120.400 0.216 0.000 2.026 374 K HA -0.167 4.154 4.320 0.001 0.000 0.208 374 K C 2.373 179.015 176.600 0.070 0.000 1.048 374 K CA 1.739 58.120 56.287 0.158 0.000 0.929 374 K CB -0.487 32.100 32.500 0.145 0.000 0.713 374 K HN 0.377 nan 8.250 nan 0.000 0.439 375 S N 1.453 117.173 115.700 0.032 0.000 2.370 375 S HA -0.143 4.327 4.470 0.001 0.000 0.226 375 S C 2.073 176.629 174.600 -0.073 0.000 1.033 375 S CA 0.890 59.087 58.200 -0.004 0.000 1.011 375 S CB -0.298 62.923 63.200 0.034 0.000 0.852 375 S HN 0.112 nan 8.310 nan 0.000 0.457 376 I N 2.444 122.907 120.570 -0.178 0.000 2.252 376 I HA -0.054 4.117 4.170 0.001 0.000 0.245 376 I C 2.878 178.964 176.117 -0.052 0.000 1.102 376 I CA 1.487 62.669 61.300 -0.198 0.000 1.385 376 I CB -2.034 35.748 38.000 -0.364 0.000 1.064 376 I HN 0.533 nan 8.210 nan 0.000 0.414 377 G N 0.327 109.137 108.800 0.016 0.000 2.422 377 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 377 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 377 G C 1.557 176.480 174.900 0.038 0.000 1.146 377 G CA 0.358 45.494 45.100 0.061 0.000 0.769 377 G HN 0.430 nan 8.290 nan 0.000 0.547 378 E N -0.096 120.118 120.200 0.023 0.000 2.153 378 E HA 0.006 4.356 4.350 0.001 0.000 0.194 378 E C 2.339 178.947 176.600 0.014 0.000 0.988 378 E CA 0.305 56.717 56.400 0.021 0.000 0.811 378 E CB -0.144 29.566 29.700 0.017 0.000 0.746 378 E HN 0.392 nan 8.360 nan 0.000 0.466 379 L N 0.662 121.874 121.223 -0.019 0.000 2.551 379 L HA -0.047 4.293 4.340 0.001 0.000 0.228 379 L C 0.233 177.141 176.870 0.063 0.000 1.153 379 L CA 0.223 55.047 54.840 -0.026 0.000 0.851 379 L CB -0.117 41.843 42.059 -0.164 0.000 0.959 379 L HN -0.009 nan 8.230 nan 0.000 0.451 380 K N 0.711 121.136 120.400 0.042 0.000 3.278 380 K HA -0.196 4.125 4.320 0.001 0.000 0.270 380 K C -0.097 176.529 176.600 0.043 0.000 0.955 380 K CA 1.032 57.351 56.287 0.054 0.000 0.723 380 K CB -1.728 30.806 32.500 0.057 0.000 1.382 380 K HN 0.395 nan 8.250 nan 0.000 0.461 381 M N 0.555 120.135 119.600 -0.033 0.000 2.239 381 M HA -0.010 4.471 4.480 0.001 0.000 0.348 381 M C 1.511 177.777 176.300 -0.055 0.000 1.239 381 M CA 0.457 55.659 55.300 -0.163 0.000 1.114 381 M CB 0.515 32.722 32.600 -0.655 0.000 1.641 381 M HN 0.346 nan 8.290 nan 0.000 0.453 382 T N -0.941 113.578 114.554 -0.058 0.000 2.754 382 T HA 0.096 4.447 4.350 0.001 0.000 0.286 382 T C 0.818 175.575 174.700 0.096 0.000 0.997 382 T CA -0.546 61.553 62.100 -0.003 0.000 0.982 382 T CB 1.089 69.894 68.868 -0.105 0.000 1.027 382 T HN 0.804 nan 8.240 nan 0.000 0.529 383 Q N -0.072 119.793 119.800 0.109 0.000 2.050 383 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 383 Q C 2.033 178.070 176.000 0.061 0.000 0.980 383 Q CA 1.970 57.868 55.803 0.159 0.000 0.840 383 Q CB -0.196 28.608 28.738 0.110 0.000 0.898 383 Q HN 0.833 nan 8.270 nan 0.000 0.424 384 E N 0.675 120.870 120.200 -0.008 0.000 2.118 384 E HA -0.197 4.154 4.350 0.001 0.000 0.195 384 E C 1.720 178.281 176.600 -0.064 0.000 0.992 384 E CA 1.578 57.954 56.400 -0.041 0.000 0.804 384 E CB -0.024 29.648 29.700 -0.047 0.000 0.741 384 E HN 0.463 nan 8.360 nan 0.000 0.458 385 E N -0.763 119.392 120.200 -0.075 0.000 2.152 385 E HA -0.136 4.214 4.350 0.001 0.000 0.192 385 E C 1.655 178.159 176.600 -0.159 0.000 0.983 385 E CA 0.672 57.008 56.400 -0.107 0.000 0.818 385 E CB -0.129 29.495 29.700 -0.127 0.000 0.758 385 E HN 0.332 nan 8.360 nan 0.000 0.467 386 Y N 0.897 121.106 120.300 -0.151 0.000 2.200 386 Y HA -0.149 4.402 4.550 0.001 0.000 0.290 386 Y C 2.431 178.055 175.900 -0.460 0.000 1.137 386 Y CA 1.134 59.110 58.100 -0.207 0.000 1.163 386 Y CB -0.515 37.873 38.460 -0.121 0.000 0.988 386 Y HN 0.029 nan 8.280 nan 0.000 0.518 387 A N 0.054 122.504 122.820 -0.618 0.000 1.858 387 A HA -0.163 4.157 4.320 0.001 0.000 0.216 387 A C 2.282 179.723 177.584 -0.237 0.000 1.190 387 A CA 1.663 53.146 52.037 -0.923 0.000 0.617 387 A CB -1.167 17.413 19.000 -0.699 0.000 0.827 387 A HN 0.439 nan 8.150 nan 0.000 0.443 388 L N -0.647 120.515 121.223 -0.102 0.000 2.012 388 L HA -0.206 4.135 4.340 0.001 0.000 0.210 388 L C 2.654 179.534 176.870 0.017 0.000 1.073 388 L CA 1.239 56.084 54.840 0.009 0.000 0.748 388 L CB -0.512 41.563 42.059 0.026 0.000 0.891 388 L HN 0.402 nan 8.230 nan 0.000 0.431 389 L N -0.620 120.587 121.223 -0.026 0.000 2.043 389 L HA -0.270 4.070 4.340 0.001 0.000 0.212 389 L C 2.590 179.484 176.870 0.040 0.000 1.075 389 L CA 1.862 56.698 54.840 -0.008 0.000 0.752 389 L CB -0.655 41.388 42.059 -0.028 0.000 0.891 389 L HN 0.386 nan 8.230 nan 0.000 0.432 390 T N -0.493 114.078 114.554 0.029 0.000 2.777 390 T HA -0.132 4.219 4.350 0.001 0.000 0.266 390 T C 1.921 176.744 174.700 0.204 0.000 1.040 390 T CA 1.167 63.315 62.100 0.080 0.000 1.141 390 T CB -0.201 68.642 68.868 -0.042 0.000 0.868 390 T HN 0.473 nan 8.240 nan 0.000 0.444 391 A N 1.081 124.059 122.820 0.264 0.000 1.902 391 A HA -0.007 4.314 4.320 0.001 0.000 0.217 391 A C 2.254 179.921 177.584 0.137 0.000 1.181 391 A CA 1.196 53.387 52.037 0.255 0.000 0.623 391 A CB -0.752 18.370 19.000 0.203 0.000 0.818 391 A HN 0.495 nan 8.150 nan 0.000 0.443 392 I N -0.674 119.959 120.570 0.105 0.000 2.252 392 I HA -0.186 3.985 4.170 0.001 0.000 0.245 392 I C 2.291 178.454 176.117 0.077 0.000 1.102 392 I CA 0.914 62.262 61.300 0.079 0.000 1.385 392 I CB -0.217 37.817 38.000 0.056 0.000 1.064 392 I HN 0.133 nan 8.210 nan 0.000 0.414 393 V N 0.861 120.825 119.914 0.083 0.000 2.490 393 V HA -0.256 3.865 4.120 0.001 0.000 0.250 393 V C 2.200 178.346 176.094 0.086 0.000 1.061 393 V CA 1.799 64.148 62.300 0.082 0.000 1.064 393 V CB -0.348 31.529 31.823 0.090 0.000 0.670 393 V HN 0.339 nan 8.190 nan 0.000 0.461 394 I N -0.732 119.897 120.570 0.099 0.000 2.235 394 I HA -0.107 4.063 4.170 0.001 0.000 0.241 394 I C 1.335 177.503 176.117 0.084 0.000 1.085 394 I CA 1.143 62.491 61.300 0.080 0.000 1.378 394 I CB -0.109 37.926 38.000 0.058 0.000 1.076 394 I HN 0.146 nan 8.210 nan 0.000 0.415 395 L N 2.055 123.330 121.223 0.088 0.000 2.912 395 L HA 0.065 4.405 4.340 0.001 0.000 0.246 395 L C 0.548 177.468 176.870 0.084 0.000 1.371 395 L CA -0.201 54.698 54.840 0.099 0.000 1.196 395 L CB -1.000 41.114 42.059 0.093 0.000 1.596 395 L HN 0.245 nan 8.230 nan 0.000 0.429 396 S N 0.551 116.298 115.700 0.078 0.000 2.434 396 S HA 0.357 4.827 4.470 0.001 0.000 0.318 396 S C -2.106 172.529 174.600 0.059 0.000 1.062 396 S CA -1.445 56.793 58.200 0.063 0.000 1.116 396 S CB 0.883 64.116 63.200 0.055 0.000 0.977 396 S HN 0.077 nan 8.310 nan 0.000 0.480 397 P HA 0.338 nan 4.420 nan 0.000 0.249 397 P C -0.835 176.491 177.300 0.044 0.000 1.737 397 P CA 0.438 63.569 63.100 0.051 0.000 1.128 397 P CB -0.181 31.548 31.700 0.049 0.000 1.942 398 D N 1.816 122.240 120.400 0.040 0.000 2.671 398 D HA 0.226 4.867 4.640 0.001 0.000 0.273 398 D C -0.296 176.019 176.300 0.024 0.000 1.264 398 D CA -0.386 53.633 54.000 0.032 0.000 0.788 398 D CB 1.574 42.391 40.800 0.029 0.000 1.324 398 D HN 0.280 nan 8.370 nan 0.000 0.424 402 I N -0.008 120.693 120.570 0.218 0.000 2.775 402 I HA 0.130 4.301 4.170 0.001 0.000 0.290 402 I C 0.721 176.903 176.117 0.108 0.000 1.203 402 I CA 0.102 61.491 61.300 0.149 0.000 1.433 402 I CB 1.379 39.433 38.000 0.089 0.000 1.354 402 I HN 0.370 nan 8.210 nan 0.000 0.579 403 K N 3.809 124.256 120.400 0.077 0.000 2.044 403 K HA -0.135 4.185 4.320 0.001 0.000 0.204 403 K C 1.612 178.234 176.600 0.036 0.000 1.049 403 K CA 1.551 57.867 56.287 0.048 0.000 0.945 403 K CB -0.277 32.240 32.500 0.029 0.000 0.724 403 K HN 0.868 nan 8.250 nan 0.000 0.440 404 D N 0.879 121.296 120.400 0.028 0.000 2.088 404 D HA -0.234 4.407 4.640 0.001 0.000 0.191 404 D C 0.947 177.261 176.300 0.024 0.000 0.992 404 D CA 1.628 55.640 54.000 0.020 0.000 0.831 404 D CB 0.311 41.116 40.800 0.009 0.000 0.973 404 D HN 0.136 nan 8.370 nan 0.000 0.447 405 R N -0.629 119.889 120.500 0.030 0.000 1.242 405 R HA -0.264 4.076 4.340 0.001 0.000 0.031 405 R C 1.970 178.288 176.300 0.030 0.000 0.958 405 R CA 2.063 58.183 56.100 0.034 0.000 1.982 405 R CB -1.892 28.428 30.300 0.034 0.000 0.179 405 R HN 0.380 nan 8.270 nan 0.000 0.729 406 E N 1.044 121.259 120.200 0.025 0.000 2.085 406 E HA -0.143 4.208 4.350 0.001 0.000 0.194 406 E C 2.094 178.708 176.600 0.023 0.000 0.994 406 E CA 1.608 58.022 56.400 0.023 0.000 0.801 406 E CB -0.165 29.546 29.700 0.019 0.000 0.743 406 E HN 0.609 nan 8.360 nan 0.000 0.453 407 A N 0.978 123.809 122.820 0.017 0.000 1.898 407 A HA -0.115 4.206 4.320 0.001 0.000 0.216 407 A C 2.534 180.131 177.584 0.022 0.000 1.181 407 A CA 1.054 53.099 52.037 0.013 0.000 0.620 407 A CB -0.580 18.420 19.000 -0.001 0.000 0.819 407 A HN 0.107 nan 8.150 nan 0.000 0.442 408 V N 0.143 120.075 119.914 0.029 0.000 2.295 408 V HA -0.210 3.911 4.120 0.001 0.000 0.246 408 V C 1.948 178.074 176.094 0.054 0.000 1.049 408 V CA 2.048 64.376 62.300 0.047 0.000 1.024 408 V CB -0.704 31.151 31.823 0.054 0.000 0.648 408 V HN 0.731 nan 8.190 nan 0.000 0.447 409 E N -0.454 119.773 120.200 0.046 0.000 2.351 409 E HA 0.041 4.392 4.350 0.001 0.000 0.236 409 E C 1.359 177.985 176.600 0.044 0.000 1.341 409 E CA 0.069 56.498 56.400 0.048 0.000 1.579 409 E CB -0.135 29.591 29.700 0.044 0.000 1.393 409 E HN 0.480 nan 8.360 nan 0.000 0.438 410 K N -0.507 119.919 120.400 0.044 0.000 2.603 410 K HA 0.109 4.430 4.320 0.001 0.000 0.205 410 K C 1.121 177.749 176.600 0.045 0.000 1.500 410 K CA 0.071 56.382 56.287 0.040 0.000 1.059 410 K CB 0.394 32.913 32.500 0.030 0.000 1.416 410 K HN 0.159 nan 8.250 nan 0.000 0.562 411 L N 1.372 122.625 121.223 0.051 0.000 2.127 411 L HA 0.083 4.424 4.340 0.001 0.000 0.203 411 L C 2.529 179.438 176.870 0.066 0.000 1.080 411 L CA 1.125 55.999 54.840 0.057 0.000 0.768 411 L CB -0.292 41.806 42.059 0.065 0.000 0.924 411 L HN 0.181 nan 8.230 nan 0.000 0.444 412 Q N 0.367 120.209 119.800 0.070 0.000 2.170 412 Q HA -0.272 4.069 4.340 0.001 0.000 0.203 412 Q C 2.079 178.126 176.000 0.079 0.000 0.976 412 Q CA 1.695 57.543 55.803 0.076 0.000 0.858 412 Q CB 0.084 28.867 28.738 0.075 0.000 0.907 412 Q HN 0.566 nan 8.270 nan 0.000 0.433 413 E N 0.054 120.297 120.200 0.071 0.000 2.012 413 E HA -0.178 4.173 4.350 0.001 0.000 0.197 413 E C -0.824 175.820 176.600 0.074 0.000 1.007 413 E CA 1.598 58.041 56.400 0.071 0.000 0.816 413 E CB -0.476 29.258 29.700 0.057 0.000 0.762 413 E HN 0.372 nan 8.360 nan 0.000 0.451 414 P HA -0.166 nan 4.420 nan 0.000 0.219 414 P C 1.619 178.969 177.300 0.083 0.000 1.146 414 P CA 1.080 64.221 63.100 0.068 0.000 0.808 414 P CB -0.123 31.616 31.700 0.066 0.000 0.779 415 L N -0.810 120.468 121.223 0.091 0.000 1.956 415 L HA -0.211 4.130 4.340 0.001 0.000 0.216 415 L C 2.867 179.812 176.870 0.126 0.000 1.073 415 L CA 1.664 56.565 54.840 0.101 0.000 0.762 415 L CB -1.242 40.874 42.059 0.095 0.000 0.889 415 L HN -0.079 nan 8.230 nan 0.000 0.433 416 L N -0.450 120.862 121.223 0.147 0.000 2.042 416 L HA -0.273 4.068 4.340 0.001 0.000 0.210 416 L C 2.173 179.185 176.870 0.236 0.000 1.076 416 L CA 1.360 56.343 54.840 0.239 0.000 0.749 416 L CB -0.647 41.559 42.059 0.244 0.000 0.893 416 L HN 0.305 nan 8.230 nan 0.000 0.432 417 D N -0.751 119.722 120.400 0.122 0.000 2.178 417 D HA -0.144 4.497 4.640 0.001 0.000 0.201 417 D C 2.230 178.567 176.300 0.061 0.000 0.980 417 D CA 1.033 55.064 54.000 0.052 0.000 0.842 417 D CB -0.150 40.671 40.800 0.036 0.000 0.948 417 D HN 0.119 nan 8.370 nan 0.000 0.472 418 V N 0.537 120.507 119.914 0.093 0.000 2.379 418 V HA -0.136 3.984 4.120 0.001 0.000 0.245 418 V C 2.295 178.466 176.094 0.127 0.000 1.044 418 V CA 0.739 63.095 62.300 0.092 0.000 1.036 418 V CB -0.467 31.409 31.823 0.089 0.000 0.664 418 V HN 0.147 nan 8.190 nan 0.000 0.453 419 L N 0.354 121.687 121.223 0.183 0.000 2.079 419 L HA -0.212 4.128 4.340 0.001 0.000 0.210 419 L C 2.474 179.556 176.870 0.354 0.000 1.081 419 L CA 2.274 57.263 54.840 0.249 0.000 0.752 419 L CB -0.858 41.348 42.059 0.244 0.000 0.896 419 L HN 0.461 nan 8.230 nan 0.000 0.433 420 Q N -0.499 119.472 119.800 0.285 0.000 1.993 420 Q HA -0.277 4.064 4.340 0.001 0.000 0.202 420 Q C 2.293 178.306 176.000 0.021 0.000 0.984 420 Q CA 2.114 57.904 55.803 -0.021 0.000 0.837 420 Q CB -0.186 28.302 28.738 -0.416 0.000 0.902 420 Q HN 0.256 nan 8.270 nan 0.000 0.423 421 K N -0.293 120.116 120.400 0.015 0.000 2.089 421 K HA -0.170 4.151 4.320 0.001 0.000 0.210 421 K C 1.805 178.434 176.600 0.049 0.000 1.048 421 K CA 1.327 57.623 56.287 0.015 0.000 0.926 421 K CB -0.479 32.032 32.500 0.018 0.000 0.714 421 K HN 0.207 nan 8.250 nan 0.000 0.448 422 L N -0.014 121.275 121.223 0.110 0.000 2.042 422 L HA -0.244 4.097 4.340 0.001 0.000 0.210 422 L C 2.294 179.269 176.870 0.174 0.000 1.076 422 L CA 1.530 56.480 54.840 0.183 0.000 0.749 422 L CB -0.797 41.360 42.059 0.165 0.000 0.893 422 L HN 0.274 nan 8.230 nan 0.000 0.432 423 C N -0.697 118.687 119.300 0.141 0.000 2.422 423 C HA -0.123 4.337 4.460 0.001 0.000 0.279 423 C C 2.645 177.648 174.990 0.020 0.000 1.305 423 C CA 0.431 59.506 59.018 0.096 0.000 1.757 423 C CB -0.804 27.095 27.740 0.265 0.000 1.962 423 C HN 0.439 nan 8.230 nan 0.000 0.499 424 K N 0.854 121.262 120.400 0.013 0.000 2.098 424 K HA 0.148 4.468 4.320 0.001 0.000 0.203 424 K C 1.657 178.208 176.600 -0.081 0.000 1.051 424 K CA 1.016 57.285 56.287 -0.029 0.000 0.957 424 K CB -0.659 31.821 32.500 -0.033 0.000 0.738 424 K HN 0.460 nan 8.250 nan 0.000 0.447 425 I N 0.693 121.185 120.570 -0.130 0.000 2.179 425 I HA -0.285 3.885 4.170 0.001 0.000 0.242 425 I C 1.902 177.760 176.117 -0.432 0.000 1.088 425 I CA 1.626 62.733 61.300 -0.321 0.000 1.357 425 I CB -0.294 37.421 38.000 -0.475 0.000 1.051 425 I HN 0.238 nan 8.210 nan 0.000 0.409 426 H N -0.876 118.159 119.070 -0.058 0.000 2.520 426 H HA 0.117 4.674 4.556 0.001 0.000 0.279 426 H C 0.534 175.796 175.328 -0.111 0.000 0.990 426 H CA 0.378 56.381 56.048 -0.076 0.000 1.288 426 H CB 0.243 29.960 29.762 -0.075 0.000 1.446 426 H HN 0.229 nan 8.280 nan 0.000 0.538 427 Q N 0.771 120.529 119.800 -0.070 0.000 2.656 427 Q HA 0.158 4.499 4.340 0.001 0.000 0.389 427 Q C -2.058 173.906 176.000 -0.060 0.000 0.883 427 Q CA -1.334 54.398 55.803 -0.118 0.000 1.056 427 Q CB 1.549 30.086 28.738 -0.335 0.000 1.391 427 Q HN 0.292 nan 8.270 nan 0.000 0.399 428 P HA -0.183 nan 4.420 nan 0.000 0.225 428 P C 0.784 178.080 177.300 -0.006 0.000 1.156 428 P CA 1.022 64.106 63.100 -0.026 0.000 0.787 428 P CB 0.508 32.184 31.700 -0.039 0.000 0.802 429 E N 0.843 121.041 120.200 -0.003 0.000 2.051 429 E HA -0.174 4.176 4.350 0.001 0.000 0.192 429 E C 0.682 177.298 176.600 0.026 0.000 0.991 429 E CA 1.140 57.546 56.400 0.010 0.000 0.799 429 E CB -1.417 28.289 29.700 0.010 0.000 0.748 429 E HN 0.158 nan 8.360 nan 0.000 0.449 430 N N 2.430 121.154 118.700 0.040 0.000 2.589 430 N HA 0.113 4.854 4.740 0.001 0.000 0.232 430 N C -2.052 173.516 175.510 0.098 0.000 1.015 430 N CA -2.354 50.742 53.050 0.075 0.000 0.931 430 N CB 1.300 39.854 38.487 0.112 0.000 1.150 430 N HN -0.111 nan 8.380 nan 0.000 0.512 431 P HA 0.037 nan 4.420 nan 0.000 0.249 431 P C 0.362 177.731 177.300 0.115 0.000 1.241 431 P CA 0.467 63.617 63.100 0.084 0.000 0.781 431 P CB 0.676 32.405 31.700 0.048 0.000 1.088 432 Q N -1.668 118.206 119.800 0.123 0.000 2.356 432 Q HA 0.022 4.363 4.340 0.001 0.000 0.205 432 Q C 1.769 177.850 176.000 0.135 0.000 0.901 432 Q CA 0.305 56.178 55.803 0.115 0.000 0.938 432 Q CB -0.800 27.982 28.738 0.074 0.000 1.081 432 Q HN 0.319 nan 8.270 nan 0.000 0.517 433 H N -0.908 118.211 119.070 0.082 0.000 2.289 433 H HA -0.214 4.342 4.556 0.001 0.000 0.294 433 H C 1.474 176.853 175.328 0.085 0.000 1.095 433 H CA 2.372 58.462 56.048 0.069 0.000 1.256 433 H CB -0.185 29.618 29.762 0.069 0.000 1.359 433 H HN 0.360 nan 8.280 nan 0.000 0.487 434 F N 0.551 120.585 119.950 0.139 0.000 2.095 434 F HA -0.225 4.303 4.527 0.001 0.000 0.298 434 F C 2.514 178.324 175.800 0.016 0.000 1.104 434 F CA 1.619 59.666 58.000 0.078 0.000 1.232 434 F CB -0.719 38.328 39.000 0.079 0.000 0.987 434 F HN 0.285 nan 8.300 nan 0.000 0.475 435 A N -0.832 122.099 122.820 0.184 0.000 1.933 435 A HA -0.194 4.126 4.320 0.001 0.000 0.218 435 A C 2.296 179.853 177.584 -0.045 0.000 1.175 435 A CA 1.685 53.770 52.037 0.080 0.000 0.628 435 A CB -1.630 17.443 19.000 0.122 0.000 0.814 435 A HN 0.574 nan 8.150 nan 0.000 0.444 436 C N -0.865 118.392 119.300 -0.073 0.000 2.440 436 C HA 0.023 4.484 4.460 0.001 0.000 0.278 436 C C 2.631 177.514 174.990 -0.177 0.000 1.295 436 C CA 0.797 59.745 59.018 -0.117 0.000 1.738 436 C CB -1.446 26.210 27.740 -0.141 0.000 1.987 436 C HN 0.628 nan 8.230 nan 0.000 0.492 437 L N 0.410 121.468 121.223 -0.275 0.000 1.970 437 L HA -0.184 4.156 4.340 0.001 0.000 0.212 437 L C 2.553 179.295 176.870 -0.213 0.000 1.071 437 L CA 1.548 56.222 54.840 -0.277 0.000 0.751 437 L CB -0.733 41.135 42.059 -0.318 0.000 0.889 437 L HN 0.351 nan 8.230 nan 0.000 0.432 438 L N -0.379 120.672 121.223 -0.288 0.000 2.187 438 L HA -0.165 4.176 4.340 0.001 0.000 0.213 438 L C 2.616 179.435 176.870 -0.084 0.000 1.100 438 L CA 1.173 55.890 54.840 -0.205 0.000 0.765 438 L CB -1.244 40.664 42.059 -0.252 0.000 0.904 438 L HN 0.387 nan 8.230 nan 0.000 0.437 439 G N -0.040 108.718 108.800 -0.069 0.000 2.418 439 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 439 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 439 G C 1.623 176.546 174.900 0.039 0.000 1.158 439 G CA 0.264 45.357 45.100 -0.011 0.000 0.771 439 G HN 0.214 nan 8.290 nan 0.000 0.545 440 R N 0.273 120.807 120.500 0.055 0.000 2.189 440 R HA 0.211 4.551 4.340 0.001 0.000 0.218 440 R C 2.487 178.914 176.300 0.211 0.000 1.074 440 R CA 0.092 56.317 56.100 0.208 0.000 0.991 440 R CB -0.955 29.461 30.300 0.194 0.000 0.883 440 R HN 0.375 nan 8.270 nan 0.000 0.457 441 L N 0.066 121.342 121.223 0.088 0.000 2.083 441 L HA -0.145 4.196 4.340 0.001 0.000 0.209 441 L C 1.717 178.610 176.870 0.038 0.000 1.083 441 L CA 1.645 56.520 54.840 0.058 0.000 0.752 441 L CB -0.805 41.263 42.059 0.016 0.000 0.899 441 L HN 0.218 nan 8.230 nan 0.000 0.433 442 T N -1.019 113.555 114.554 0.034 0.000 2.701 442 T HA -0.240 4.111 4.350 0.001 0.000 0.263 442 T C 1.758 176.468 174.700 0.015 0.000 1.040 442 T CA 1.428 63.540 62.100 0.021 0.000 1.147 442 T CB -0.157 68.723 68.868 0.019 0.000 0.865 442 T HN 0.350 nan 8.240 nan 0.000 0.426 443 E N 0.376 120.599 120.200 0.038 0.000 2.153 443 E HA -0.130 4.221 4.350 0.001 0.000 0.194 443 E C 2.090 178.631 176.600 -0.097 0.000 0.988 443 E CA 0.574 56.986 56.400 0.019 0.000 0.811 443 E CB -0.127 29.661 29.700 0.147 0.000 0.746 443 E HN 0.228 nan 8.360 nan 0.000 0.466 444 L N 1.417 122.528 121.223 -0.187 0.000 1.994 444 L HA -0.151 4.190 4.340 0.001 0.000 0.208 444 L C 2.232 179.095 176.870 -0.012 0.000 1.071 444 L CA 1.741 56.404 54.840 -0.294 0.000 0.745 444 L CB -0.439 41.547 42.059 -0.121 0.000 0.892 444 L HN 0.017 nan 8.230 nan 0.000 0.431 445 R N -0.775 119.732 120.500 0.011 0.000 2.117 445 R HA -0.192 4.148 4.340 0.001 0.000 0.243 445 R C 2.016 178.332 176.300 0.027 0.000 1.143 445 R CA 1.960 58.078 56.100 0.030 0.000 0.968 445 R CB -1.235 29.073 30.300 0.013 0.000 0.863 445 R HN 0.673 nan 8.270 nan 0.000 0.444 446 T N -1.610 112.939 114.554 -0.008 0.000 2.996 446 T HA -0.120 4.230 4.350 0.001 0.000 0.271 446 T C 1.520 176.130 174.700 -0.150 0.000 1.126 446 T CA 0.938 62.982 62.100 -0.094 0.000 1.103 446 T CB -0.365 68.420 68.868 -0.138 0.000 0.870 446 T HN 0.136 nan 8.240 nan 0.000 0.528 447 F N 2.100 121.966 119.950 -0.140 0.000 2.502 447 F HA 0.115 4.643 4.527 0.001 0.000 0.298 447 F C 2.414 178.215 175.800 0.002 0.000 1.111 447 F CA 0.356 58.264 58.000 -0.153 0.000 1.445 447 F CB -0.380 38.344 39.000 -0.460 0.000 1.081 447 F HN 0.198 nan 8.300 nan 0.000 0.558 448 N N -0.586 118.197 118.700 0.138 0.000 2.142 448 N HA -0.221 4.520 4.740 0.001 0.000 0.186 448 N C 1.737 177.298 175.510 0.086 0.000 1.023 448 N CA 1.366 54.492 53.050 0.126 0.000 0.852 448 N CB -0.608 37.931 38.487 0.086 0.000 0.998 448 N HN 0.328 nan 8.380 nan 0.000 0.424 449 H N 0.905 119.906 119.070 -0.116 0.000 2.270 449 H HA -0.035 4.522 4.556 0.001 0.000 0.299 449 H C 1.816 177.008 175.328 -0.227 0.000 1.077 449 H CA 1.935 57.866 56.048 -0.195 0.000 1.294 449 H CB -0.497 29.097 29.762 -0.281 0.000 1.371 449 H HN 0.356 nan 8.280 nan 0.000 0.491 450 H N -1.315 117.583 119.070 -0.288 0.000 2.319 450 H HA -0.188 4.368 4.556 0.001 0.000 0.297 450 H C 2.448 177.456 175.328 -0.534 0.000 1.097 450 H CA 1.574 57.351 56.048 -0.452 0.000 1.285 450 H CB -0.193 29.311 29.762 -0.430 0.000 1.368 450 H HN 0.497 nan 8.280 nan 0.000 0.495 451 H N 0.515 119.472 119.070 -0.188 0.000 2.319 451 H HA -0.155 4.402 4.556 0.001 0.000 0.299 451 H C 2.292 177.459 175.328 -0.269 0.000 1.092 451 H CA 1.233 57.181 56.048 -0.168 0.000 1.302 451 H CB -0.056 29.699 29.762 -0.012 0.000 1.373 451 H HN 0.442 nan 8.280 nan 0.000 0.497 452 A N 1.245 123.884 122.820 -0.302 0.000 1.865 452 A HA -0.223 4.097 4.320 0.001 0.000 0.217 452 A C 2.337 179.703 177.584 -0.364 0.000 1.191 452 A CA 1.921 53.786 52.037 -0.288 0.000 0.623 452 A CB -0.674 18.253 19.000 -0.121 0.000 0.826 452 A HN 0.655 nan 8.150 nan 0.000 0.444 453 E N -0.394 119.535 120.200 -0.453 0.000 2.070 453 E HA -0.264 4.087 4.350 0.001 0.000 0.197 453 E C 2.133 178.400 176.600 -0.556 0.000 1.004 453 E CA 1.914 58.042 56.400 -0.453 0.000 0.805 453 E CB -0.425 29.004 29.700 -0.453 0.000 0.744 453 E HN 0.772 nan 8.360 nan 0.000 0.451 454 M N 0.325 119.408 119.600 -0.861 0.000 2.159 454 M HA -0.112 4.368 4.480 0.001 0.000 0.263 454 M C 2.409 178.249 176.300 -0.766 0.000 1.063 454 M CA 0.879 55.609 55.300 -0.951 0.000 1.110 454 M CB -0.391 31.544 32.600 -1.109 0.000 1.374 454 M HN 0.076 nan 8.290 nan 0.000 0.411 455 L N 1.558 122.498 121.223 -0.473 0.000 1.963 455 L HA -0.233 4.108 4.340 0.001 0.000 0.220 455 L C 2.446 179.369 176.870 0.089 0.000 1.076 455 L CA 2.185 57.000 54.840 -0.041 0.000 0.772 455 L CB -0.587 41.298 42.059 -0.289 0.000 0.892 455 L HN 0.298 nan 8.230 nan 0.000 0.435 456 M N -1.314 118.247 119.600 -0.063 0.000 2.108 456 M HA -0.256 4.225 4.480 0.001 0.000 0.257 456 M C 2.468 178.771 176.300 0.006 0.000 1.071 456 M CA 2.127 57.418 55.300 -0.014 0.000 1.093 456 M CB -1.033 31.531 32.600 -0.060 0.000 1.345 456 M HN 0.495 nan 8.290 nan 0.000 0.403 457 S N 0.208 115.850 115.700 -0.096 0.000 2.359 457 S HA -0.165 4.306 4.470 0.001 0.000 0.222 457 S C 1.713 176.313 174.600 0.000 0.000 1.038 457 S CA 1.401 59.532 58.200 -0.115 0.000 1.051 457 S CB -0.355 62.687 63.200 -0.264 0.000 0.944 457 S HN 0.595 nan 8.310 nan 0.000 0.433 458 W N 1.891 123.229 121.300 0.063 0.000 2.363 458 W HA 0.025 4.685 4.660 0.001 0.000 0.296 458 W C 2.659 179.217 176.519 0.064 0.000 1.212 458 W CA 0.602 57.971 57.345 0.040 0.000 1.260 458 W CB -1.013 28.492 29.460 0.075 0.000 1.131 458 W HN 0.437 nan 8.180 nan 0.000 0.530 459 R N 0.393 121.146 120.500 0.421 0.000 2.082 459 R HA -0.163 4.177 4.340 0.001 0.000 0.234 459 R C 2.168 178.556 176.300 0.147 0.000 1.136 459 R CA 2.500 58.786 56.100 0.309 0.000 0.935 459 R CB -1.227 29.218 30.300 0.241 0.000 0.842 459 R HN 0.187 nan 8.270 nan 0.000 0.430 460 V N -0.633 119.332 119.914 0.086 0.000 2.515 460 V HA -0.093 4.028 4.120 0.001 0.000 0.250 460 V C 1.130 177.227 176.094 0.005 0.000 1.058 460 V CA 1.641 63.962 62.300 0.035 0.000 1.064 460 V CB -0.461 31.370 31.823 0.014 0.000 0.675 460 V HN 0.227 nan 8.190 nan 0.000 0.461 461 N N 0.651 119.343 118.700 -0.014 0.000 2.313 461 N HA 0.074 4.815 4.740 0.001 0.000 0.207 461 N C 0.328 175.736 175.510 -0.170 0.000 1.141 461 N CA 0.927 53.924 53.050 -0.088 0.000 0.830 461 N CB -0.141 38.280 38.487 -0.110 0.000 1.008 461 N HN 0.716 nan 8.380 nan 0.000 0.481 462 D N 0.541 120.886 120.400 -0.090 0.000 2.739 462 D HA -0.205 4.435 4.640 0.001 0.000 0.240 462 D C -0.988 175.215 176.300 -0.161 0.000 1.114 462 D CA 0.803 54.748 54.000 -0.093 0.000 0.695 462 D CB -2.043 38.706 40.800 -0.085 0.000 1.078 462 D HN 0.490 nan 8.370 nan 0.000 0.434 463 H N 0.377 119.359 119.070 -0.147 0.000 2.551 463 H HA 0.416 4.973 4.556 0.001 0.000 0.321 463 H C 0.052 175.169 175.328 -0.353 0.000 1.028 463 H CA -1.169 54.612 56.048 -0.445 0.000 1.215 463 H CB 1.086 30.174 29.762 -1.122 0.000 1.414 463 H HN -0.126 nan 8.280 nan 0.000 0.480 464 K N 3.225 123.599 120.400 -0.044 0.000 2.143 464 K HA 0.288 4.608 4.320 0.001 0.000 0.272 464 K C -1.438 175.068 176.600 -0.155 0.000 1.001 464 K CA -0.347 55.936 56.287 -0.006 0.000 0.915 464 K CB 0.404 32.945 32.500 0.069 0.000 1.047 464 K HN 0.270 nan 8.250 nan 0.000 0.458 465 F N 0.899 120.940 119.950 0.150 0.000 2.492 465 F HA 0.313 4.841 4.527 0.001 0.000 0.327 465 F C 0.703 176.484 175.800 -0.032 0.000 1.079 465 F CA -0.931 57.093 58.000 0.041 0.000 0.967 465 F CB 1.312 40.363 39.000 0.086 0.000 1.169 465 F HN 0.530 nan 8.300 nan 0.000 0.472 466 T N -0.460 114.123 114.554 0.048 0.000 2.932 466 T HA 0.097 4.448 4.350 0.001 0.000 0.312 466 T C -1.975 172.717 174.700 -0.012 0.000 1.071 466 T CA -1.156 60.931 62.100 -0.022 0.000 1.128 466 T CB 0.887 69.696 68.868 -0.098 0.000 0.984 466 T HN 0.348 nan 8.240 nan 0.000 0.549 467 P HA -0.083 nan 4.420 nan 0.000 0.217 467 P C 1.618 178.890 177.300 -0.046 0.000 1.148 467 P CA 0.312 63.405 63.100 -0.011 0.000 0.828 467 P CB -0.046 31.651 31.700 -0.006 0.000 0.783 468 L N -0.975 120.200 121.223 -0.080 0.000 2.017 468 L HA -0.126 4.215 4.340 0.001 0.000 0.208 468 L C 2.167 178.923 176.870 -0.189 0.000 1.073 468 L CA 1.780 56.552 54.840 -0.113 0.000 0.745 468 L CB -1.381 40.606 42.059 -0.119 0.000 0.894 468 L HN -0.110 nan 8.230 nan 0.000 0.432 469 L N -1.469 119.588 121.223 -0.277 0.000 2.083 469 L HA -0.278 4.063 4.340 0.001 0.000 0.209 469 L C 2.603 179.290 176.870 -0.306 0.000 1.083 469 L CA 1.344 55.870 54.840 -0.523 0.000 0.752 469 L CB -0.657 41.006 42.059 -0.660 0.000 0.899 469 L HN 0.405 nan 8.230 nan 0.000 0.433 470 C N -0.242 118.993 119.300 -0.107 0.000 2.413 470 C HA -0.149 4.312 4.460 0.001 0.000 0.277 470 C C 2.628 177.614 174.990 -0.008 0.000 1.265 470 C CA 0.614 59.619 59.018 -0.023 0.000 1.752 470 C CB -0.771 26.988 27.740 0.031 0.000 1.998 470 C HN 0.507 nan 8.230 nan 0.000 0.489 471 E N 0.245 120.427 120.200 -0.030 0.000 2.047 471 E HA -0.131 4.219 4.350 0.001 0.000 0.191 471 E C 2.173 178.780 176.600 0.012 0.000 0.987 471 E CA 0.933 57.332 56.400 -0.003 0.000 0.799 471 E CB -0.152 29.541 29.700 -0.013 0.000 0.752 471 E HN 0.506 nan 8.360 nan 0.000 0.449 472 I N 0.112 120.658 120.570 -0.041 0.000 2.202 472 I HA -0.215 3.956 4.170 0.001 0.000 0.242 472 I C 1.751 177.997 176.117 0.215 0.000 1.091 472 I CA 1.135 62.441 61.300 0.011 0.000 1.368 472 I CB -0.659 37.269 38.000 -0.120 0.000 1.058 472 I HN 0.299 nan 8.210 nan 0.000 0.410 473 W N 0.907 122.219 121.300 0.020 0.000 3.197 473 W HA 0.118 4.778 4.660 0.001 0.000 0.274 473 W C -0.067 176.450 176.519 -0.003 0.000 1.297 473 W CA -0.601 56.772 57.345 0.045 0.000 1.662 473 W CB -0.979 28.523 29.460 0.071 0.000 1.106 473 W HN 0.182 nan 8.180 nan 0.000 0.663 474 D N -0.104 120.401 120.400 0.175 0.000 2.990 474 D HA -0.124 4.516 4.640 0.001 0.000 0.245 474 D C -0.202 176.131 176.300 0.056 0.000 1.120 474 D CA 0.592 54.650 54.000 0.096 0.000 0.838 474 D CB -1.361 39.494 40.800 0.091 0.000 1.000 474 D HN -0.123 nan 8.370 nan 0.000 0.420 475 V N 0.000 119.935 119.914 0.036 0.000 2.409 475 V HA 0.000 4.121 4.120 0.001 0.000 0.244 475 V CA 0.000 62.311 62.300 0.018 0.000 1.235 475 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556