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 3hva_1_A DATA FIRST_RESID 266 DATA SEQUENCE VSSQDPVTGL YNRSHFLDLM DAAVQQAVTA RKPSTLAYIH LNGYPSLQAD DATA SEQUENCE HGLSGIDLLL GQLAGLMREQ FGEEADLARF GDSIFAALFK GKTPEQAQAA DATA SEQUENCE LQRLLKKVEN HLFELNGRSA QATLSIGVAG LDEKTAKAQD VMNRAHRCAD DATA SEQUENCE DAARKGGSQI KQ 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 266 V HA 0.000 nan 4.120 nan 0.000 0.244 266 V C 0.000 176.109 176.094 0.025 0.000 1.182 266 V CA 0.000 62.310 62.300 0.016 0.000 1.235 266 V CB 0.000 31.831 31.823 0.013 0.000 1.184 267 S N 3.309 119.019 115.700 0.018 0.000 2.549 267 S HA 0.221 4.700 4.470 0.015 0.000 0.286 267 S C 1.121 175.743 174.600 0.035 0.000 1.314 267 S CA 0.346 58.558 58.200 0.020 0.000 1.062 267 S CB 1.212 64.413 63.200 0.001 0.000 0.865 267 S HN 1.347 nan 8.310 nan 0.000 0.498 268 S N 1.591 117.326 115.700 0.058 0.000 2.577 268 S HA 0.211 4.690 4.470 0.015 0.000 0.219 268 S C 0.065 174.709 174.600 0.073 0.000 0.962 268 S CA -0.383 57.874 58.200 0.096 0.000 0.921 268 S CB 0.041 63.323 63.200 0.137 0.000 0.789 268 S HN 0.638 nan 8.310 nan 0.000 0.497 269 Q N 1.610 121.407 119.800 -0.006 0.000 2.337 269 Q HA 0.468 4.817 4.340 0.015 0.000 0.266 269 Q C -1.392 174.562 176.000 -0.077 0.000 1.023 269 Q CA -0.552 55.198 55.803 -0.088 0.000 0.829 269 Q CB 1.528 30.164 28.738 -0.170 0.000 1.306 269 Q HN 0.141 nan 8.270 nan 0.000 0.449 270 D N 2.802 123.144 120.400 -0.096 0.000 2.338 270 D HA 0.116 4.765 4.640 0.015 0.000 0.255 270 D C -1.859 174.389 176.300 -0.087 0.000 1.237 270 D CA -1.906 52.038 54.000 -0.094 0.000 0.883 270 D CB 1.178 41.906 40.800 -0.120 0.000 1.087 270 D HN 0.217 nan 8.370 nan 0.000 0.485 271 P HA -0.048 nan 4.420 nan 0.000 0.233 271 P C 1.194 178.465 177.300 -0.048 0.000 1.167 271 P CA 0.139 63.205 63.100 -0.056 0.000 0.770 271 P CB 0.467 32.142 31.700 -0.042 0.000 0.837 272 V N -1.044 118.839 119.914 -0.052 0.000 2.379 272 V HA -0.111 4.018 4.120 0.015 0.000 0.243 272 V C 2.410 178.486 176.094 -0.031 0.000 1.035 272 V CA 2.427 64.704 62.300 -0.039 0.000 1.035 272 V CB -1.121 30.675 31.823 -0.045 0.000 0.673 272 V HN 0.152 nan 8.190 nan 0.000 0.457 273 T N -2.088 112.440 114.554 -0.044 0.000 3.040 273 T HA 0.257 4.616 4.350 0.015 0.000 0.252 273 T C 1.398 176.082 174.700 -0.027 0.000 1.064 273 T CA 1.428 63.522 62.100 -0.010 0.000 1.110 273 T CB 0.310 69.179 68.868 0.002 0.000 0.921 273 T HN 0.775 nan 8.240 nan 0.000 0.480 274 G N 0.804 109.561 108.800 -0.071 0.000 2.213 274 G HA2 -0.174 3.795 3.960 0.015 0.000 0.236 274 G HA3 -0.174 3.795 3.960 0.015 0.000 0.236 274 G C 0.127 174.921 174.900 -0.176 0.000 0.991 274 G CA 0.247 45.282 45.100 -0.108 0.000 0.629 274 G HN 0.555 nan 8.290 nan 0.000 0.517 275 L N 0.157 121.300 121.223 -0.134 0.000 2.466 275 L HA 0.491 4.840 4.340 0.015 0.000 0.257 275 L C 1.340 178.087 176.870 -0.206 0.000 1.189 275 L CA -1.135 53.611 54.840 -0.156 0.000 0.813 275 L CB 0.149 42.198 42.059 -0.018 0.000 1.118 275 L HN 0.141 nan 8.230 nan 0.000 0.471 276 Y N 0.420 120.681 120.300 -0.065 0.000 2.459 276 Y HA -0.061 4.497 4.550 0.014 0.000 0.349 276 Y C 0.829 176.699 175.900 -0.050 0.000 1.266 276 Y CA -0.422 57.608 58.100 -0.115 0.000 1.483 276 Y CB 0.309 38.668 38.460 -0.167 0.000 1.362 276 Y HN 0.639 nan 8.280 nan 0.000 0.628 277 N N 0.399 119.192 118.700 0.155 0.000 2.413 277 N HA 0.173 4.922 4.740 0.015 0.000 0.266 277 N C 0.737 176.303 175.510 0.094 0.000 1.238 277 N CA -0.689 52.396 53.050 0.057 0.000 0.972 277 N CB 0.407 38.907 38.487 0.022 0.000 1.210 277 N HN 0.631 nan 8.380 nan 0.000 0.547 278 R N -0.319 120.151 120.500 -0.051 0.000 2.073 278 R HA -0.155 4.194 4.340 0.015 0.000 0.234 278 R C 1.840 178.166 176.300 0.042 0.000 1.134 278 R CA 1.683 57.721 56.100 -0.102 0.000 0.952 278 R CB -0.548 29.465 30.300 -0.478 0.000 0.850 278 R HN 0.698 nan 8.270 nan 0.000 0.433 279 S N -0.179 115.529 115.700 0.012 0.000 2.365 279 S HA -0.248 4.231 4.470 0.015 0.000 0.225 279 S C 1.986 176.633 174.600 0.079 0.000 1.039 279 S CA 1.570 59.791 58.200 0.035 0.000 1.033 279 S CB -0.507 62.705 63.200 0.021 0.000 0.887 279 S HN 0.545 nan 8.310 nan 0.000 0.447 280 H N -0.711 118.380 119.070 0.035 0.000 2.321 280 H HA -0.125 4.440 4.556 0.014 0.000 0.300 280 H C 2.092 177.425 175.328 0.008 0.000 1.087 280 H CA 1.988 58.035 56.048 -0.002 0.000 1.319 280 H CB -0.675 29.089 29.762 0.004 0.000 1.379 280 H HN 0.571 nan 8.280 nan 0.000 0.501 281 F N 1.349 121.353 119.950 0.090 0.000 2.126 281 F HA -0.196 4.344 4.527 0.021 0.000 0.299 281 F C 2.510 178.310 175.800 0.001 0.000 1.096 281 F CA 1.132 59.166 58.000 0.057 0.000 1.255 281 F CB -0.470 38.610 39.000 0.133 0.000 0.997 281 F HN 0.069 nan 8.300 nan 0.000 0.479 282 L N -0.259 121.070 121.223 0.176 0.000 2.191 282 L HA -0.210 4.139 4.340 0.015 0.000 0.212 282 L C 1.964 178.787 176.870 -0.079 0.000 1.103 282 L CA 1.124 56.015 54.840 0.086 0.000 0.769 282 L CB -0.753 41.380 42.059 0.124 0.000 0.908 282 L HN 0.121 nan 8.230 nan 0.000 0.438 283 D N -0.116 120.197 120.400 -0.145 0.000 2.103 283 D HA -0.118 4.531 4.640 0.015 0.000 0.199 283 D C 2.201 178.349 176.300 -0.254 0.000 0.978 283 D CA 0.934 54.818 54.000 -0.194 0.000 0.829 283 D CB -0.030 40.627 40.800 -0.240 0.000 0.981 283 D HN 0.083 nan 8.370 nan 0.000 0.464 284 L N 0.631 121.637 121.223 -0.362 0.000 2.079 284 L HA -0.155 4.194 4.340 0.015 0.000 0.210 284 L C 2.343 178.992 176.870 -0.368 0.000 1.081 284 L CA 1.183 55.793 54.840 -0.383 0.000 0.752 284 L CB -0.597 41.182 42.059 -0.467 0.000 0.896 284 L HN 0.080 nan 8.230 nan 0.000 0.433 285 M N -1.012 118.333 119.600 -0.425 0.000 2.067 285 M HA -0.218 4.271 4.480 0.015 0.000 0.260 285 M C 2.026 178.234 176.300 -0.152 0.000 1.069 285 M CA 1.588 56.712 55.300 -0.293 0.000 1.117 285 M CB -1.147 31.340 32.600 -0.190 0.000 1.334 285 M HN 0.209 nan 8.290 nan 0.000 0.407 286 D N 0.237 120.566 120.400 -0.119 0.000 2.133 286 D HA -0.120 4.529 4.640 0.015 0.000 0.195 286 D C 1.871 178.120 176.300 -0.085 0.000 0.997 286 D CA 1.761 55.714 54.000 -0.079 0.000 0.840 286 D CB -0.023 40.737 40.800 -0.068 0.000 0.947 286 D HN 0.370 nan 8.370 nan 0.000 0.452 287 A N 0.514 123.266 122.820 -0.114 0.000 1.929 287 A HA 0.063 4.392 4.320 0.015 0.000 0.216 287 A C 2.262 179.793 177.584 -0.088 0.000 1.176 287 A CA 1.837 53.814 52.037 -0.100 0.000 0.628 287 A CB -0.472 18.456 19.000 -0.119 0.000 0.816 287 A HN 0.229 nan 8.150 nan 0.000 0.444 288 A N -0.600 122.156 122.820 -0.107 0.000 2.014 288 A HA 0.115 4.444 4.320 0.015 0.000 0.218 288 A C 2.119 179.670 177.584 -0.055 0.000 1.163 288 A CA 1.532 53.518 52.037 -0.085 0.000 0.652 288 A CB -0.573 18.362 19.000 -0.109 0.000 0.808 288 A HN 0.328 nan 8.150 nan 0.000 0.449 289 V N -0.468 119.414 119.914 -0.053 0.000 2.379 289 V HA -0.203 3.926 4.120 0.015 0.000 0.245 289 V C 2.668 178.746 176.094 -0.027 0.000 1.044 289 V CA 1.796 64.077 62.300 -0.031 0.000 1.036 289 V CB -0.649 31.160 31.823 -0.024 0.000 0.664 289 V HN 0.556 nan 8.190 nan 0.000 0.453 290 Q N -0.068 119.712 119.800 -0.034 0.000 2.096 290 Q HA -0.276 4.073 4.340 0.015 0.000 0.204 290 Q C 2.337 178.321 176.000 -0.026 0.000 0.982 290 Q CA 1.952 57.738 55.803 -0.029 0.000 0.850 290 Q CB -0.136 28.582 28.738 -0.034 0.000 0.901 290 Q HN 0.637 nan 8.270 nan 0.000 0.422 291 Q N -0.495 119.287 119.800 -0.031 0.000 2.124 291 Q HA -0.075 4.274 4.340 0.015 0.000 0.202 291 Q C 1.775 177.763 176.000 -0.019 0.000 0.977 291 Q CA 1.683 57.470 55.803 -0.026 0.000 0.850 291 Q CB -0.214 28.505 28.738 -0.031 0.000 0.901 291 Q HN 0.423 nan 8.270 nan 0.000 0.429 292 A N -0.469 122.340 122.820 -0.018 0.000 1.968 292 A HA -0.055 4.274 4.320 0.015 0.000 0.217 292 A C 1.916 179.494 177.584 -0.009 0.000 1.169 292 A CA 1.379 53.409 52.037 -0.012 0.000 0.638 292 A CB -0.230 18.764 19.000 -0.010 0.000 0.812 292 A HN 0.314 nan 8.150 nan 0.000 0.446 293 V N -3.252 116.656 119.914 -0.011 0.000 3.644 293 V HA 0.082 4.211 4.120 0.015 0.000 0.267 293 V C 1.717 177.806 176.094 -0.009 0.000 1.277 293 V CA 1.563 63.858 62.300 -0.009 0.000 1.096 293 V CB -0.590 31.228 31.823 -0.008 0.000 0.828 293 V HN 0.578 nan 8.190 nan 0.000 0.446 294 T N -2.692 111.855 114.554 -0.011 0.000 3.056 294 T HA 0.416 4.775 4.350 0.015 0.000 0.243 294 T C 1.757 176.451 174.700 -0.010 0.000 0.995 294 T CA 0.993 63.087 62.100 -0.010 0.000 1.091 294 T CB 0.216 69.076 68.868 -0.012 0.000 0.990 294 T HN 0.588 nan 8.240 nan 0.000 0.464 295 A N 1.283 124.097 122.820 -0.011 0.000 2.147 295 A HA 0.444 4.773 4.320 0.015 0.000 0.211 295 A C 1.148 178.727 177.584 -0.008 0.000 1.160 295 A CA 0.121 52.152 52.037 -0.010 0.000 0.781 295 A CB -0.415 18.578 19.000 -0.012 0.000 0.842 295 A HN 0.504 nan 8.150 nan 0.000 0.475 296 R N -1.494 119.001 120.500 -0.008 0.000 3.423 296 R HA -0.145 4.205 4.340 0.015 0.000 0.271 296 R C -0.500 175.797 176.300 -0.005 0.000 1.093 296 R CA 0.929 57.026 56.100 -0.006 0.000 0.730 296 R CB -1.856 28.442 30.300 -0.005 0.000 1.190 296 R HN 0.357 nan 8.270 nan 0.000 0.437 297 K N 1.923 122.319 120.400 -0.006 0.000 2.263 297 K HA 0.300 4.629 4.320 0.015 0.000 0.272 297 K C -2.294 174.305 176.600 -0.003 0.000 1.033 297 K CA -2.268 54.017 56.287 -0.004 0.000 0.884 297 K CB 0.950 33.446 32.500 -0.006 0.000 1.107 297 K HN -0.132 nan 8.250 nan 0.000 0.460 298 P HA 0.146 nan 4.420 nan 0.000 0.276 298 P C -0.872 176.436 177.300 0.013 0.000 1.230 298 P CA -0.329 62.774 63.100 0.005 0.000 0.776 298 P CB 1.427 33.129 31.700 0.003 0.000 0.888 299 S N 0.933 116.645 115.700 0.019 0.000 2.634 299 S HA 0.631 5.110 4.470 0.015 0.000 0.296 299 S C -0.448 174.188 174.600 0.060 0.000 1.104 299 S CA -0.429 57.795 58.200 0.040 0.000 0.920 299 S CB 1.652 64.864 63.200 0.019 0.000 1.111 299 S HN 0.386 nan 8.310 nan 0.000 0.493 300 T N 2.055 116.680 114.554 0.118 0.000 2.824 300 T HA 0.527 4.886 4.350 0.015 0.000 0.282 300 T C -1.208 173.608 174.700 0.194 0.000 0.993 300 T CA -0.389 61.796 62.100 0.141 0.000 0.967 300 T CB 1.083 70.026 68.868 0.125 0.000 0.960 300 T HN 0.365 nan 8.240 nan 0.000 0.441 301 L N 3.789 125.102 121.223 0.150 0.000 2.272 301 L HA 0.810 5.159 4.340 0.015 0.000 0.289 301 L C -0.296 176.672 176.870 0.163 0.000 1.032 301 L CA -0.429 54.511 54.840 0.168 0.000 0.810 301 L CB 0.475 42.624 42.059 0.150 0.000 1.205 301 L HN 0.720 nan 8.230 nan 0.000 0.422 302 A N 4.923 127.841 122.820 0.163 0.000 2.276 302 A HA 0.451 4.780 4.320 0.015 0.000 0.316 302 A C -1.539 176.073 177.584 0.047 0.000 1.229 302 A CA -0.361 51.757 52.037 0.134 0.000 0.851 302 A CB 0.243 19.354 19.000 0.186 0.000 1.165 302 A HN 0.732 nan 8.150 nan 0.000 0.513 303 Y N 3.438 123.679 120.300 -0.098 0.000 2.402 303 Y HA 0.575 5.129 4.550 0.006 0.000 0.332 303 Y C -0.592 175.176 175.900 -0.219 0.000 0.960 303 Y CA -0.483 57.472 58.100 -0.242 0.000 1.228 303 Y CB 0.828 39.123 38.460 -0.275 0.000 1.120 303 Y HN 0.553 nan 8.280 nan 0.000 0.491 304 I N 6.225 126.636 120.570 -0.266 0.000 2.330 304 I HA 0.235 4.414 4.170 0.015 0.000 0.289 304 I C -0.471 175.581 176.117 -0.108 0.000 1.001 304 I CA -0.718 60.527 61.300 -0.091 0.000 1.193 304 I CB 0.643 38.648 38.000 0.008 0.000 1.345 304 I HN 0.510 nan 8.210 nan 0.000 0.461 305 H N 5.550 124.681 119.070 0.101 0.000 2.502 305 H HA 0.286 4.875 4.556 0.054 0.000 0.327 305 H C -0.515 174.861 175.328 0.080 0.000 1.099 305 H CA -0.756 55.356 56.048 0.106 0.000 1.323 305 H CB 2.237 32.082 29.762 0.139 0.000 1.450 305 H HN 0.346 nan 8.280 nan 0.000 0.502 306 L N 4.038 125.393 121.223 0.219 0.000 2.315 306 L HA 0.161 4.510 4.340 0.015 0.000 0.283 306 L C -0.062 176.903 176.870 0.159 0.000 1.089 306 L CA -0.207 54.712 54.840 0.133 0.000 0.833 306 L CB -0.302 41.813 42.059 0.095 0.000 1.170 306 L HN 0.493 nan 8.230 nan 0.000 0.442 307 N N 3.971 122.749 118.700 0.130 0.000 2.492 307 N HA 0.383 5.132 4.740 0.015 0.000 0.260 307 N C 0.868 176.447 175.510 0.115 0.000 1.215 307 N CA 0.581 53.699 53.050 0.113 0.000 0.923 307 N CB 0.441 38.984 38.487 0.094 0.000 1.092 307 N HN 0.974 nan 8.380 nan 0.000 0.448 308 G N 1.067 109.927 108.800 0.101 0.000 2.249 308 G HA2 -0.347 3.622 3.960 0.015 0.000 0.273 308 G HA3 -0.347 3.622 3.960 0.015 0.000 0.273 308 G C 0.456 175.426 174.900 0.116 0.000 1.036 308 G CA 0.611 45.763 45.100 0.087 0.000 0.824 308 G HN 0.782 nan 8.290 nan 0.000 0.504 309 Y N 1.288 121.608 120.300 0.034 0.000 2.114 309 Y HA -0.093 4.455 4.550 -0.003 0.000 0.282 309 Y C 0.345 176.266 175.900 0.036 0.000 1.165 309 Y CA 2.280 60.403 58.100 0.038 0.000 1.148 309 Y CB -1.038 37.453 38.460 0.050 0.000 0.972 309 Y HN 0.393 nan 8.280 nan 0.000 0.504 310 P HA -0.198 nan 4.420 nan 0.000 0.216 310 P C 1.955 179.125 177.300 -0.217 0.000 1.153 310 P CA 2.884 65.798 63.100 -0.310 0.000 0.858 310 P CB -0.318 31.314 31.700 -0.114 0.000 0.789 311 S N -1.519 114.120 115.700 -0.102 0.000 2.406 311 S HA -0.068 4.411 4.470 0.015 0.000 0.228 311 S C 1.783 176.361 174.600 -0.037 0.000 1.020 311 S CA 0.885 59.050 58.200 -0.058 0.000 0.965 311 S CB -1.321 61.870 63.200 -0.015 0.000 0.798 311 S HN -0.068 nan 8.310 nan 0.000 0.488 312 L N 1.694 122.917 121.223 -0.001 0.000 2.109 312 L HA 0.108 4.457 4.340 0.015 0.000 0.207 312 L C 2.859 179.783 176.870 0.090 0.000 1.086 312 L CA 1.576 56.496 54.840 0.133 0.000 0.760 312 L CB -1.402 40.745 42.059 0.146 0.000 0.910 312 L HN 0.367 nan 8.230 nan 0.000 0.437 313 Q N -0.305 119.421 119.800 -0.123 0.000 2.119 313 Q HA -0.094 4.255 4.340 0.015 0.000 0.201 313 Q C 2.210 178.155 176.000 -0.092 0.000 0.972 313 Q CA 1.762 57.478 55.803 -0.144 0.000 0.847 313 Q CB -0.173 28.313 28.738 -0.420 0.000 0.903 313 Q HN 0.412 nan 8.270 nan 0.000 0.433 314 A N 0.377 123.127 122.820 -0.118 0.000 1.902 314 A HA -0.169 4.160 4.320 0.015 0.000 0.217 314 A C 1.655 179.179 177.584 -0.101 0.000 1.181 314 A CA 1.805 53.785 52.037 -0.096 0.000 0.623 314 A CB -0.551 18.393 19.000 -0.093 0.000 0.818 314 A HN 0.470 nan 8.150 nan 0.000 0.443 315 D N -1.606 118.707 120.400 -0.145 0.000 2.213 315 D HA -0.011 4.638 4.640 0.015 0.000 0.205 315 D C 1.437 177.511 176.300 -0.377 0.000 0.961 315 D CA 0.994 54.821 54.000 -0.289 0.000 0.853 315 D CB -0.209 40.339 40.800 -0.420 0.000 0.967 315 D HN 0.622 nan 8.370 nan 0.000 0.496 316 H N -0.662 118.397 119.070 -0.017 0.000 2.885 316 H HA 0.338 4.899 4.556 0.008 0.000 0.260 316 H C 1.393 176.719 175.328 -0.004 0.000 0.985 316 H CA 0.712 56.758 56.048 -0.004 0.000 1.210 316 H CB 1.057 30.822 29.762 0.004 0.000 1.466 316 H HN 0.085 nan 8.280 nan 0.000 0.493 317 G N 1.347 110.193 108.800 0.076 0.000 2.752 317 G HA2 -0.286 3.683 3.960 0.015 0.000 0.234 317 G HA3 -0.286 3.683 3.960 0.015 0.000 0.234 317 G C 1.022 175.960 174.900 0.063 0.000 1.367 317 G CA 0.057 45.183 45.100 0.044 0.000 0.879 317 G HN 0.238 nan 8.290 nan 0.000 0.563 318 L N -0.064 121.187 121.223 0.047 0.000 2.012 318 L HA -0.120 4.229 4.340 0.015 0.000 0.210 318 L C 3.243 180.143 176.870 0.049 0.000 1.073 318 L CA 2.394 57.265 54.840 0.051 0.000 0.748 318 L CB -0.966 41.114 42.059 0.035 0.000 0.891 318 L HN 0.725 nan 8.230 nan 0.000 0.431 319 S N 0.157 115.884 115.700 0.044 0.000 2.356 319 S HA -0.142 4.337 4.470 0.015 0.000 0.223 319 S C 2.021 176.647 174.600 0.043 0.000 1.032 319 S CA 1.455 59.678 58.200 0.039 0.000 1.005 319 S CB -0.497 62.725 63.200 0.037 0.000 0.867 319 S HN 0.521 nan 8.310 nan 0.000 0.449 320 G N 2.142 110.983 108.800 0.068 0.000 2.446 320 G HA2 -0.177 3.792 3.960 0.015 0.000 0.217 320 G HA3 -0.177 3.792 3.960 0.015 0.000 0.217 320 G C 1.479 176.376 174.900 -0.004 0.000 1.168 320 G CA 0.969 46.104 45.100 0.059 0.000 0.771 320 G HN 0.562 nan 8.290 nan 0.000 0.551 321 I N 1.014 121.610 120.570 0.043 0.000 2.353 321 I HA -0.081 4.099 4.170 0.015 0.000 0.248 321 I C 2.089 178.218 176.117 0.020 0.000 1.119 321 I CA 2.261 63.587 61.300 0.042 0.000 1.417 321 I CB -0.671 37.426 38.000 0.161 0.000 1.078 321 I HN 0.254 nan 8.210 nan 0.000 0.421 322 D N 0.908 121.324 120.400 0.027 0.000 2.116 322 D HA -0.254 4.395 4.640 0.015 0.000 0.193 322 D C 2.326 178.628 176.300 0.003 0.000 0.998 322 D CA 1.926 55.934 54.000 0.013 0.000 0.836 322 D CB -0.128 40.680 40.800 0.014 0.000 0.951 322 D HN 0.444 nan 8.370 nan 0.000 0.449 323 L N -0.314 120.908 121.223 -0.002 0.000 2.017 323 L HA -0.108 4.241 4.340 0.015 0.000 0.208 323 L C 2.481 179.337 176.870 -0.023 0.000 1.073 323 L CA 0.487 55.327 54.840 -0.001 0.000 0.745 323 L CB -0.654 41.409 42.059 0.007 0.000 0.894 323 L HN 0.263 nan 8.230 nan 0.000 0.432 324 L N 0.270 121.436 121.223 -0.095 0.000 1.989 324 L HA -0.227 4.122 4.340 0.015 0.000 0.211 324 L C 2.366 179.116 176.870 -0.199 0.000 1.071 324 L CA 1.820 56.506 54.840 -0.257 0.000 0.749 324 L CB -0.676 41.165 42.059 -0.362 0.000 0.890 324 L HN 0.099 nan 8.230 nan 0.000 0.431 325 L N -0.584 120.599 121.223 -0.066 0.000 2.042 325 L HA -0.159 4.190 4.340 0.015 0.000 0.210 325 L C 2.539 179.458 176.870 0.082 0.000 1.076 325 L CA 1.366 56.249 54.840 0.073 0.000 0.749 325 L CB -1.440 40.693 42.059 0.123 0.000 0.893 325 L HN 0.510 nan 8.230 nan 0.000 0.432 326 G N -0.940 107.883 108.800 0.037 0.000 2.418 326 G HA2 -0.256 3.713 3.960 0.015 0.000 0.217 326 G HA3 -0.256 3.713 3.960 0.015 0.000 0.217 326 G C 1.505 176.422 174.900 0.027 0.000 1.158 326 G CA 0.408 45.528 45.100 0.034 0.000 0.771 326 G HN 0.405 nan 8.290 nan 0.000 0.545 327 Q N -0.782 119.041 119.800 0.039 0.000 2.079 327 Q HA 0.022 4.371 4.340 0.015 0.000 0.200 327 Q C 2.505 178.526 176.000 0.035 0.000 0.974 327 Q CA 0.786 56.638 55.803 0.082 0.000 0.840 327 Q CB -0.260 28.638 28.738 0.267 0.000 0.898 327 Q HN 0.375 nan 8.270 nan 0.000 0.430 328 L N 0.784 121.996 121.223 -0.018 0.000 2.042 328 L HA -0.153 4.196 4.340 0.015 0.000 0.210 328 L C 2.145 178.873 176.870 -0.237 0.000 1.076 328 L CA 2.047 56.795 54.840 -0.153 0.000 0.749 328 L CB -0.834 41.018 42.059 -0.346 0.000 0.893 328 L HN 0.146 nan 8.230 nan 0.000 0.432 329 A N -0.983 121.765 122.820 -0.120 0.000 1.898 329 A HA -0.022 4.307 4.320 0.015 0.000 0.216 329 A C 2.331 179.882 177.584 -0.056 0.000 1.181 329 A CA 1.317 53.336 52.037 -0.030 0.000 0.620 329 A CB -1.406 17.684 19.000 0.151 0.000 0.819 329 A HN 0.485 nan 8.150 nan 0.000 0.442 330 G N -0.315 108.454 108.800 -0.052 0.000 2.448 330 G HA2 -0.116 3.853 3.960 0.015 0.000 0.219 330 G HA3 -0.116 3.853 3.960 0.015 0.000 0.219 330 G C 1.476 176.313 174.900 -0.105 0.000 1.127 330 G CA 0.985 46.049 45.100 -0.059 0.000 0.766 330 G HN 0.441 nan 8.290 nan 0.000 0.552 331 L N -0.553 120.576 121.223 -0.156 0.000 2.179 331 L HA 0.126 4.475 4.340 0.015 0.000 0.208 331 L C 2.974 179.680 176.870 -0.273 0.000 1.096 331 L CA 0.466 55.177 54.840 -0.215 0.000 0.779 331 L CB -0.248 41.652 42.059 -0.266 0.000 0.922 331 L HN 0.218 nan 8.230 nan 0.000 0.443 332 M N -0.438 118.991 119.600 -0.285 0.000 2.156 332 M HA -0.168 4.321 4.480 0.015 0.000 0.264 332 M C 2.475 178.624 176.300 -0.253 0.000 1.067 332 M CA 1.508 56.565 55.300 -0.405 0.000 1.131 332 M CB -0.372 32.094 32.600 -0.224 0.000 1.368 332 M HN 0.180 nan 8.290 nan 0.000 0.416 333 R N 0.984 121.429 120.500 -0.091 0.000 2.105 333 R HA -0.218 4.131 4.340 0.015 0.000 0.239 333 R C 1.911 178.194 176.300 -0.028 0.000 1.135 333 R CA 2.062 58.155 56.100 -0.011 0.000 0.967 333 R CB -0.488 29.807 30.300 -0.007 0.000 0.861 333 R HN 0.512 nan 8.270 nan 0.000 0.442 334 E N 0.079 120.228 120.200 -0.085 0.000 2.072 334 E HA -0.239 4.120 4.350 0.015 0.000 0.190 334 E C 1.831 178.385 176.600 -0.077 0.000 0.982 334 E CA 1.173 57.531 56.400 -0.070 0.000 0.803 334 E CB 0.041 29.688 29.700 -0.088 0.000 0.755 334 E HN 0.370 nan 8.360 nan 0.000 0.453 335 Q N -1.021 118.662 119.800 -0.194 0.000 2.269 335 Q HA 0.013 4.362 4.340 0.015 0.000 0.201 335 Q C 1.170 177.164 176.000 -0.011 0.000 0.946 335 Q CA 0.990 56.668 55.803 -0.208 0.000 0.877 335 Q CB 0.146 28.621 28.738 -0.437 0.000 0.963 335 Q HN 0.299 nan 8.270 nan 0.000 0.472 336 F N -1.702 118.297 119.950 0.080 0.000 2.622 336 F HA 0.384 4.918 4.527 0.012 0.000 0.288 336 F C 1.728 177.588 175.800 0.100 0.000 1.120 336 F CA 0.460 58.542 58.000 0.136 0.000 1.423 336 F CB -0.663 38.409 39.000 0.121 0.000 1.127 336 F HN 0.119 nan 8.300 nan 0.000 0.588 337 G N 0.914 109.846 108.800 0.219 0.000 2.660 337 G HA2 -0.461 3.508 3.960 0.015 0.000 0.321 337 G HA3 -0.461 3.508 3.960 0.015 0.000 0.321 337 G C 1.100 176.083 174.900 0.138 0.000 1.246 337 G CA 1.001 46.185 45.100 0.140 0.000 1.000 337 G HN 0.297 nan 8.290 nan 0.000 0.550 338 E N 0.582 120.851 120.200 0.116 0.000 2.435 338 E HA 0.140 4.499 4.350 0.015 0.000 0.195 338 E C 2.303 178.960 176.600 0.095 0.000 1.029 338 E CA 0.934 57.390 56.400 0.092 0.000 0.865 338 E CB 0.049 29.793 29.700 0.073 0.000 0.833 338 E HN 0.473 nan 8.360 nan 0.000 0.510 339 E N -0.035 120.248 120.200 0.138 0.000 2.274 339 E HA -0.002 4.357 4.350 0.015 0.000 0.194 339 E C 0.155 176.794 176.600 0.064 0.000 0.996 339 E CA 0.591 57.090 56.400 0.165 0.000 0.840 339 E CB 0.290 30.158 29.700 0.280 0.000 0.772 339 E HN 0.190 nan 8.360 nan 0.000 0.491 340 A N 1.120 123.891 122.820 -0.081 0.000 2.435 340 A HA 0.390 4.719 4.320 0.015 0.000 0.304 340 A C -1.069 176.431 177.584 -0.139 0.000 1.064 340 A CA -0.813 50.982 52.037 -0.403 0.000 0.727 340 A CB 1.338 19.669 19.000 -1.114 0.000 1.284 340 A HN -0.173 nan 8.150 nan 0.000 0.415 341 D N 1.788 122.120 120.400 -0.114 0.000 2.249 341 D HA 0.444 5.093 4.640 0.015 0.000 0.246 341 D C -0.662 175.745 176.300 0.178 0.000 1.114 341 D CA 0.319 54.360 54.000 0.068 0.000 0.854 341 D CB 1.498 42.322 40.800 0.040 0.000 1.132 341 D HN 0.379 nan 8.370 nan 0.000 0.461 342 L N 1.530 122.900 121.223 0.244 0.000 2.322 342 L HA 0.672 5.021 4.340 0.015 0.000 0.281 342 L C 0.018 177.044 176.870 0.260 0.000 1.014 342 L CA -0.729 54.246 54.840 0.225 0.000 0.815 342 L CB 1.728 43.902 42.059 0.191 0.000 1.247 342 L HN 0.354 nan 8.230 nan 0.000 0.421 343 A N 2.748 125.639 122.820 0.117 0.000 2.454 343 A HA 0.750 5.079 4.320 0.015 0.000 0.302 343 A C -0.875 176.623 177.584 -0.145 0.000 1.079 343 A CA -0.754 51.302 52.037 0.031 0.000 0.731 343 A CB 1.735 20.725 19.000 -0.016 0.000 1.299 343 A HN 0.711 nan 8.150 nan 0.000 0.413 344 R N 1.493 121.860 120.500 -0.222 0.000 2.235 344 R HA 0.394 4.743 4.340 0.015 0.000 0.338 344 R C -0.343 175.754 176.300 -0.338 0.000 1.087 344 R CA -0.230 55.580 56.100 -0.482 0.000 0.948 344 R CB -0.537 29.492 30.300 -0.451 0.000 1.099 344 R HN 0.708 nan 8.270 nan 0.000 0.483 345 F N 2.280 121.919 119.950 -0.517 0.000 2.270 345 F HA 0.356 4.889 4.527 0.010 0.000 0.295 345 F C 0.988 176.595 175.800 -0.321 0.000 1.087 345 F CA 1.551 59.299 58.000 -0.419 0.000 1.365 345 F CB 0.491 39.161 39.000 -0.550 0.000 1.056 345 F HN 0.615 nan 8.300 nan 0.000 0.506 346 G N -1.415 107.255 108.800 -0.216 0.000 2.706 346 G HA2 0.136 4.105 3.960 0.015 0.000 0.307 346 G HA3 0.136 4.105 3.960 0.015 0.000 0.307 346 G C -0.524 174.218 174.900 -0.262 0.000 1.307 346 G CA -0.051 44.930 45.100 -0.199 0.000 0.790 346 G HN -0.127 nan 8.290 nan 0.000 0.503 347 D N 0.171 120.442 120.400 -0.215 0.000 2.104 347 D HA -0.108 4.541 4.640 0.015 0.000 0.194 347 D C 2.308 178.290 176.300 -0.530 0.000 0.994 347 D CA 2.235 56.055 54.000 -0.300 0.000 0.830 347 D CB -0.007 40.679 40.800 -0.190 0.000 0.959 347 D HN 0.401 nan 8.370 nan 0.000 0.452 348 S N -0.962 114.435 115.700 -0.506 0.000 2.749 348 S HA 0.329 4.808 4.470 0.015 0.000 0.246 348 S C 0.368 174.940 174.600 -0.047 0.000 1.023 348 S CA -0.571 57.361 58.200 -0.446 0.000 1.012 348 S CB 0.145 62.967 63.200 -0.630 0.000 0.942 348 S HN 0.052 nan 8.310 nan 0.000 0.531 349 I N 1.749 122.250 120.570 -0.117 0.000 2.447 349 I HA 0.528 4.707 4.170 0.015 0.000 0.287 349 I C -1.104 174.868 176.117 -0.242 0.000 1.023 349 I CA -0.792 60.451 61.300 -0.095 0.000 1.083 349 I CB 1.585 39.503 38.000 -0.137 0.000 1.245 349 I HN 0.113 nan 8.210 nan 0.000 0.434 350 F N 3.903 123.684 119.950 -0.282 0.000 2.497 350 F HA 0.827 5.358 4.527 0.005 0.000 0.331 350 F C 0.432 175.966 175.800 -0.444 0.000 1.060 350 F CA -0.778 57.062 58.000 -0.266 0.000 0.989 350 F CB 1.893 40.800 39.000 -0.156 0.000 1.245 350 F HN 0.421 nan 8.300 nan 0.000 0.486 351 A N 1.048 123.692 122.820 -0.294 0.000 2.449 351 A HA 0.888 5.217 4.320 0.015 0.000 0.302 351 A C -1.598 175.797 177.584 -0.316 0.000 1.048 351 A CA -0.659 51.041 52.037 -0.562 0.000 0.708 351 A CB 1.314 19.580 19.000 -1.222 0.000 1.274 351 A HN 0.962 nan 8.150 nan 0.000 0.410 352 A N 1.371 124.113 122.820 -0.131 0.000 2.359 352 A HA 0.681 5.010 4.320 0.015 0.000 0.303 352 A C -1.396 176.162 177.584 -0.044 0.000 1.066 352 A CA -0.401 51.577 52.037 -0.099 0.000 0.730 352 A CB 1.093 19.904 19.000 -0.315 0.000 1.211 352 A HN 1.587 nan 8.150 nan 0.000 0.439 353 L N 2.432 123.641 121.223 -0.023 0.000 2.287 353 L HA 0.732 5.081 4.340 0.015 0.000 0.287 353 L C -1.548 175.132 176.870 -0.317 0.000 1.022 353 L CA -0.328 54.466 54.840 -0.076 0.000 0.814 353 L CB 0.480 42.472 42.059 -0.111 0.000 1.217 353 L HN 0.536 nan 8.230 nan 0.000 0.420 354 F N 4.876 124.797 119.950 -0.049 0.000 2.329 354 F HA 0.388 4.923 4.527 0.013 0.000 0.362 354 F C 0.564 176.335 175.800 -0.049 0.000 1.113 354 F CA -0.658 57.298 58.000 -0.073 0.000 1.212 354 F CB 0.284 39.218 39.000 -0.109 0.000 1.509 354 F HN 0.297 nan 8.300 nan 0.000 0.546 355 K N 1.369 121.806 120.400 0.062 0.000 2.416 355 K HA 0.321 4.650 4.320 0.015 0.000 0.283 355 K C 1.117 177.746 176.600 0.050 0.000 1.037 355 K CA 0.695 57.000 56.287 0.030 0.000 0.995 355 K CB 0.567 33.059 32.500 -0.013 0.000 0.938 355 K HN 0.885 nan 8.250 nan 0.000 0.475 356 G N 2.691 111.512 108.800 0.035 0.000 2.175 356 G HA2 -0.271 3.698 3.960 0.015 0.000 0.244 356 G HA3 -0.271 3.698 3.960 0.015 0.000 0.244 356 G C -0.221 174.696 174.900 0.028 0.000 0.982 356 G CA -0.069 45.047 45.100 0.027 0.000 0.641 356 G HN 0.530 nan 8.290 nan 0.000 0.527 357 K N 1.432 121.857 120.400 0.042 0.000 2.270 357 K HA 0.575 4.904 4.320 0.015 0.000 0.255 357 K C 0.687 177.287 176.600 0.000 0.000 0.936 357 K CA -0.070 56.225 56.287 0.013 0.000 0.809 357 K CB 1.742 34.241 32.500 -0.003 0.000 1.131 357 K HN 0.295 nan 8.250 nan 0.000 0.427 358 T N -0.515 114.027 114.554 -0.020 0.000 2.813 358 T HA 0.119 4.478 4.350 0.015 0.000 0.297 358 T C -1.858 172.812 174.700 -0.051 0.000 1.036 358 T CA -1.408 60.678 62.100 -0.023 0.000 1.044 358 T CB 0.703 69.558 68.868 -0.023 0.000 0.993 358 T HN 0.205 nan 8.240 nan 0.000 0.535 359 P HA -0.078 nan 4.420 nan 0.000 0.215 359 P C 1.334 178.584 177.300 -0.083 0.000 1.153 359 P CA 1.069 64.133 63.100 -0.061 0.000 0.853 359 P CB 0.016 31.701 31.700 -0.026 0.000 0.788 360 E N -0.016 120.150 120.200 -0.056 0.000 2.049 360 E HA -0.232 4.127 4.350 0.015 0.000 0.198 360 E C 2.125 178.680 176.600 -0.075 0.000 1.007 360 E CA 1.446 57.814 56.400 -0.053 0.000 0.809 360 E CB -1.137 28.543 29.700 -0.035 0.000 0.749 360 E HN 0.404 nan 8.360 nan 0.000 0.450 361 Q N -0.759 118.993 119.800 -0.080 0.000 2.291 361 Q HA 0.004 4.353 4.340 0.015 0.000 0.206 361 Q C 1.703 177.608 176.000 -0.160 0.000 0.976 361 Q CA 1.151 56.900 55.803 -0.090 0.000 0.875 361 Q CB 0.023 28.721 28.738 -0.066 0.000 0.927 361 Q HN 0.304 nan 8.270 nan 0.000 0.450 362 A N -0.107 122.566 122.820 -0.244 0.000 2.220 362 A HA -0.040 4.289 4.320 0.015 0.000 0.211 362 A C 1.801 179.153 177.584 -0.386 0.000 1.176 362 A CA -0.058 51.687 52.037 -0.486 0.000 0.834 362 A CB 0.036 18.553 19.000 -0.804 0.000 0.868 362 A HN 0.226 nan 8.150 nan 0.000 0.488 363 Q N 0.070 119.746 119.800 -0.207 0.000 2.135 363 Q HA -0.234 4.115 4.340 0.015 0.000 0.204 363 Q C 2.199 178.151 176.000 -0.079 0.000 0.981 363 Q CA 1.601 57.332 55.803 -0.120 0.000 0.856 363 Q CB -0.266 28.432 28.738 -0.067 0.000 0.902 363 Q HN 0.654 nan 8.270 nan 0.000 0.425 364 A N 0.785 123.558 122.820 -0.077 0.000 1.873 364 A HA -0.217 4.112 4.320 0.015 0.000 0.218 364 A C 2.253 179.843 177.584 0.009 0.000 1.193 364 A CA 2.135 54.154 52.037 -0.029 0.000 0.629 364 A CB -0.976 18.007 19.000 -0.028 0.000 0.826 364 A HN 0.535 nan 8.150 nan 0.000 0.447 365 A N -0.753 122.067 122.820 0.000 0.000 1.969 365 A HA 0.089 4.418 4.320 0.015 0.000 0.218 365 A C 2.135 179.907 177.584 0.314 0.000 1.169 365 A CA 1.322 53.460 52.037 0.168 0.000 0.635 365 A CB -0.508 18.618 19.000 0.211 0.000 0.810 365 A HN 0.480 nan 8.150 nan 0.000 0.445 366 L N -0.872 120.438 121.223 0.144 0.000 2.109 366 L HA -0.174 4.175 4.340 0.015 0.000 0.207 366 L C 2.773 179.727 176.870 0.140 0.000 1.086 366 L CA 0.871 55.833 54.840 0.204 0.000 0.760 366 L CB -0.479 41.620 42.059 0.066 0.000 0.910 366 L HN 0.344 nan 8.230 nan 0.000 0.437 367 Q N -0.055 119.790 119.800 0.075 0.000 2.079 367 Q HA -0.189 4.160 4.340 0.015 0.000 0.200 367 Q C 2.283 178.313 176.000 0.050 0.000 0.974 367 Q CA 1.354 57.187 55.803 0.051 0.000 0.840 367 Q CB -0.215 28.539 28.738 0.027 0.000 0.898 367 Q HN 0.418 nan 8.270 nan 0.000 0.430 368 R N 0.270 120.806 120.500 0.059 0.000 2.073 368 R HA -0.129 4.220 4.340 0.015 0.000 0.234 368 R C 2.350 178.653 176.300 0.004 0.000 1.134 368 R CA 0.949 57.070 56.100 0.034 0.000 0.952 368 R CB -0.328 29.998 30.300 0.043 0.000 0.850 368 R HN 0.170 nan 8.270 nan 0.000 0.433 369 L N 0.623 121.850 121.223 0.007 0.000 2.017 369 L HA -0.154 4.195 4.340 0.015 0.000 0.208 369 L C 1.998 178.850 176.870 -0.031 0.000 1.073 369 L CA 1.553 56.340 54.840 -0.088 0.000 0.745 369 L CB -0.681 41.282 42.059 -0.160 0.000 0.894 369 L HN 0.217 nan 8.230 nan 0.000 0.432 370 L N -0.162 121.080 121.223 0.030 0.000 2.021 370 L HA -0.309 4.040 4.340 0.015 0.000 0.215 370 L C 2.509 179.393 176.870 0.023 0.000 1.074 370 L CA 2.109 56.971 54.840 0.037 0.000 0.760 370 L CB -0.607 41.485 42.059 0.054 0.000 0.889 370 L HN 0.312 nan 8.230 nan 0.000 0.433 371 K N -1.411 118.998 120.400 0.015 0.000 2.116 371 K HA -0.158 4.171 4.320 0.015 0.000 0.203 371 K C 2.093 178.693 176.600 -0.000 0.000 1.052 371 K CA 0.859 57.153 56.287 0.011 0.000 0.952 371 K CB -0.099 32.407 32.500 0.009 0.000 0.729 371 K HN 0.026 nan 8.250 nan 0.000 0.446 372 K N 1.357 121.745 120.400 -0.020 0.000 2.074 372 K HA -0.138 4.191 4.320 0.015 0.000 0.209 372 K C 1.739 178.322 176.600 -0.028 0.000 1.048 372 K CA 1.434 57.698 56.287 -0.039 0.000 0.926 372 K CB -0.413 32.035 32.500 -0.086 0.000 0.713 372 K HN -0.080 nan 8.250 nan 0.000 0.444 373 V N 0.976 120.877 119.914 -0.022 0.000 2.323 373 V HA -0.180 3.949 4.120 0.015 0.000 0.244 373 V C 2.394 178.537 176.094 0.082 0.000 1.041 373 V CA 2.126 64.447 62.300 0.035 0.000 1.025 373 V CB -0.553 31.301 31.823 0.052 0.000 0.656 373 V HN 0.562 nan 8.190 nan 0.000 0.451 374 E N 0.596 120.832 120.200 0.060 0.000 2.160 374 E HA -0.251 4.108 4.350 0.015 0.000 0.195 374 E C 1.377 178.001 176.600 0.040 0.000 0.991 374 E CA 1.589 58.025 56.400 0.061 0.000 0.810 374 E CB -0.097 29.630 29.700 0.045 0.000 0.742 374 E HN 0.607 nan 8.360 nan 0.000 0.466 375 N N 0.110 118.821 118.700 0.018 0.000 2.251 375 N HA -0.024 4.725 4.740 0.015 0.000 0.217 375 N C -0.653 174.830 175.510 -0.044 0.000 1.124 375 N CA 0.099 53.142 53.050 -0.011 0.000 0.843 375 N CB 0.413 38.893 38.487 -0.013 0.000 1.024 375 N HN 0.231 nan 8.380 nan 0.000 0.501 376 H N 0.877 119.838 119.070 -0.181 0.000 2.459 376 H HA 0.249 4.813 4.556 0.013 0.000 0.332 376 H C -0.930 174.120 175.328 -0.465 0.000 1.094 376 H CA -0.665 55.167 56.048 -0.361 0.000 1.224 376 H CB 1.665 31.111 29.762 -0.528 0.000 1.449 376 H HN -0.054 nan 8.280 nan 0.000 0.484 377 L N 6.300 127.032 121.223 -0.817 0.000 2.265 377 L HA 0.284 4.633 4.340 0.015 0.000 0.288 377 L C -1.228 175.278 176.870 -0.607 0.000 1.058 377 L CA -0.095 54.441 54.840 -0.507 0.000 0.809 377 L CB 0.025 41.897 42.059 -0.313 0.000 1.179 377 L HN 0.422 nan 8.230 nan 0.000 0.429 378 F N 2.819 122.748 119.950 -0.034 0.000 2.408 378 F HA 0.362 4.901 4.527 0.020 0.000 0.344 378 F C 0.387 176.174 175.800 -0.021 0.000 1.112 378 F CA -0.588 57.434 58.000 0.035 0.000 1.096 378 F CB 1.017 40.043 39.000 0.044 0.000 1.129 378 F HN 0.463 nan 8.300 nan 0.000 0.486 379 E N 4.728 125.022 120.200 0.156 0.000 2.081 379 E HA 0.456 4.815 4.350 0.015 0.000 0.281 379 E C -1.195 175.452 176.600 0.079 0.000 0.986 379 E CA -0.348 56.103 56.400 0.084 0.000 0.796 379 E CB 0.881 30.610 29.700 0.048 0.000 1.085 379 E HN 0.500 nan 8.360 nan 0.000 0.398 380 L N 3.472 124.722 121.223 0.045 0.000 2.353 380 L HA 0.357 4.706 4.340 0.015 0.000 0.270 380 L C -0.345 176.558 176.870 0.056 0.000 1.003 380 L CA -1.090 53.758 54.840 0.013 0.000 0.862 380 L CB 0.592 42.576 42.059 -0.125 0.000 1.221 380 L HN 0.491 nan 8.230 nan 0.000 0.430 381 N N 3.431 122.161 118.700 0.049 0.000 2.667 381 N HA -0.225 4.524 4.740 0.015 0.000 0.263 381 N C 1.122 176.666 175.510 0.056 0.000 1.038 381 N CA 1.196 54.277 53.050 0.052 0.000 0.749 381 N CB -0.572 37.951 38.487 0.060 0.000 0.892 381 N HN 1.129 nan 8.380 nan 0.000 0.546 382 G N -0.543 108.285 108.800 0.046 0.000 2.779 382 G HA2 -0.421 3.548 3.960 0.015 0.000 0.230 382 G HA3 -0.421 3.548 3.960 0.015 0.000 0.230 382 G C 0.371 175.304 174.900 0.054 0.000 1.243 382 G CA 0.774 45.899 45.100 0.042 0.000 0.769 382 G HN 0.596 nan 8.290 nan 0.000 0.516 383 R N 0.870 121.419 120.500 0.081 0.000 2.774 383 R HA 0.520 4.869 4.340 0.015 0.000 0.269 383 R C -0.156 176.210 176.300 0.110 0.000 1.068 383 R CA 0.602 56.770 56.100 0.114 0.000 1.180 383 R CB 0.759 31.175 30.300 0.194 0.000 1.077 383 R HN 0.291 nan 8.270 nan 0.000 0.513 384 S N -0.821 114.953 115.700 0.123 0.000 2.513 384 S HA 0.725 5.204 4.470 0.015 0.000 0.299 384 S C -1.278 173.407 174.600 0.141 0.000 1.087 384 S CA -0.444 57.816 58.200 0.099 0.000 1.012 384 S CB 1.624 64.858 63.200 0.056 0.000 1.044 384 S HN 0.703 nan 8.310 nan 0.000 0.485 385 A N 2.911 125.816 122.820 0.141 0.000 2.594 385 A HA 0.840 5.169 4.320 0.015 0.000 0.291 385 A C -1.431 176.305 177.584 0.253 0.000 1.105 385 A CA -0.585 51.559 52.037 0.178 0.000 0.694 385 A CB 1.870 20.927 19.000 0.095 0.000 1.291 385 A HN 0.635 nan 8.150 nan 0.000 0.410 386 Q N 0.078 120.020 119.800 0.236 0.000 2.451 386 Q HA 0.777 5.126 4.340 0.015 0.000 0.281 386 Q C -1.438 174.714 176.000 0.253 0.000 1.099 386 Q CA -0.395 55.562 55.803 0.256 0.000 0.806 386 Q CB 2.375 31.192 28.738 0.133 0.000 1.419 386 Q HN 1.812 nan 8.270 nan 0.000 0.427 387 A N 1.074 124.068 122.820 0.290 0.000 2.604 387 A HA 0.694 5.023 4.320 0.015 0.000 0.295 387 A C -0.914 176.773 177.584 0.172 0.000 1.067 387 A CA -0.106 52.051 52.037 0.200 0.000 0.683 387 A CB 1.555 20.636 19.000 0.135 0.000 1.281 387 A HN 0.777 nan 8.150 nan 0.000 0.407 388 T N -0.564 114.060 114.554 0.116 0.000 2.930 388 T HA 0.821 5.180 4.350 0.015 0.000 0.290 388 T C -0.492 174.258 174.700 0.085 0.000 1.052 388 T CA -0.715 61.441 62.100 0.094 0.000 1.017 388 T CB 0.974 69.890 68.868 0.079 0.000 1.137 388 T HN 0.677 nan 8.240 nan 0.000 0.511 389 L N 0.979 122.248 121.223 0.077 0.000 2.333 389 L HA 0.685 5.034 4.340 0.015 0.000 0.269 389 L C -0.099 176.837 176.870 0.110 0.000 1.010 389 L CA -1.116 53.775 54.840 0.084 0.000 0.818 389 L CB 2.329 44.419 42.059 0.051 0.000 1.306 389 L HN 0.677 nan 8.230 nan 0.000 0.430 390 S N 2.311 118.105 115.700 0.157 0.000 2.530 390 S HA 0.603 5.082 4.470 0.015 0.000 0.322 390 S C -0.436 174.270 174.600 0.176 0.000 1.085 390 S CA -0.399 57.908 58.200 0.178 0.000 1.096 390 S CB 0.749 64.090 63.200 0.235 0.000 0.988 390 S HN 0.321 nan 8.310 nan 0.000 0.466 391 I N 2.879 123.528 120.570 0.133 0.000 2.355 391 I HA 0.431 4.610 4.170 0.015 0.000 0.288 391 I C 0.737 176.920 176.117 0.109 0.000 0.999 391 I CA -0.615 60.756 61.300 0.117 0.000 1.163 391 I CB 1.535 39.604 38.000 0.115 0.000 1.316 391 I HN 0.652 nan 8.210 nan 0.000 0.454 392 G N 6.047 114.916 108.800 0.115 0.000 2.322 392 G HA2 0.568 4.537 3.960 0.015 0.000 0.309 392 G HA3 0.568 4.537 3.960 0.015 0.000 0.309 392 G C -0.653 174.300 174.900 0.087 0.000 1.121 392 G CA -0.259 44.892 45.100 0.086 0.000 0.886 392 G HN 0.351 nan 8.290 nan 0.000 0.447 393 V N 1.130 121.081 119.914 0.062 0.000 2.555 393 V HA 0.841 4.970 4.120 0.015 0.000 0.302 393 V C 0.203 176.324 176.094 0.044 0.000 1.038 393 V CA -0.765 61.572 62.300 0.061 0.000 0.887 393 V CB 1.348 33.197 31.823 0.042 0.000 0.991 393 V HN 1.142 nan 8.190 nan 0.000 0.434 394 A N 2.887 125.739 122.820 0.053 0.000 2.427 394 A HA 0.858 5.187 4.320 0.015 0.000 0.298 394 A C -0.013 177.597 177.584 0.044 0.000 1.036 394 A CA -0.119 51.941 52.037 0.039 0.000 0.701 394 A CB 1.618 20.639 19.000 0.035 0.000 1.250 394 A HN 1.137 nan 8.150 nan 0.000 0.412 395 G N 0.489 109.306 108.800 0.028 0.000 2.476 395 G HA2 0.538 4.507 3.960 0.015 0.000 0.269 395 G HA3 0.538 4.507 3.960 0.015 0.000 0.269 395 G C -0.546 174.368 174.900 0.023 0.000 1.195 395 G CA -0.488 44.627 45.100 0.025 0.000 0.843 395 G HN 0.694 nan 8.290 nan 0.000 0.545 396 L N 1.733 122.970 121.223 0.022 0.000 2.280 396 L HA 0.424 4.773 4.340 0.015 0.000 0.287 396 L C -0.371 176.503 176.870 0.007 0.000 1.023 396 L CA -0.601 54.247 54.840 0.013 0.000 0.819 396 L CB 1.485 43.549 42.059 0.009 0.000 1.212 396 L HN 0.895 nan 8.230 nan 0.000 0.420 397 D N -0.366 120.036 120.400 0.004 0.000 2.744 397 D HA 0.245 4.894 4.640 0.015 0.000 0.304 397 D C 0.153 176.452 176.300 -0.001 0.000 1.179 397 D CA -0.677 53.324 54.000 0.001 0.000 1.024 397 D CB 0.970 41.771 40.800 0.001 0.000 1.453 397 D HN 0.392 nan 8.370 nan 0.000 0.529 398 E N -0.609 119.589 120.200 -0.002 0.000 2.358 398 E HA 0.008 4.367 4.350 0.015 0.000 0.195 398 E C 0.788 177.387 176.600 -0.002 0.000 1.010 398 E CA 0.476 56.875 56.400 -0.003 0.000 0.856 398 E CB -0.100 29.598 29.700 -0.003 0.000 0.795 398 E HN 0.297 nan 8.360 nan 0.000 0.504 399 K N 1.087 121.487 120.400 -0.001 0.000 2.504 399 K HA 0.102 4.431 4.320 0.015 0.000 0.199 399 K C -0.145 176.456 176.600 0.001 0.000 1.028 399 K CA 0.106 56.393 56.287 -0.000 0.000 1.164 399 K CB 0.283 32.783 32.500 -0.000 0.000 0.877 399 K HN -0.019 nan 8.250 nan 0.000 0.508 400 T N 0.455 115.010 114.554 0.001 0.000 2.907 400 T HA 0.199 4.558 4.350 0.015 0.000 0.298 400 T C 1.024 175.725 174.700 0.002 0.000 1.017 400 T CA -0.223 61.879 62.100 0.003 0.000 1.118 400 T CB 1.598 70.468 68.868 0.003 0.000 0.948 400 T HN 0.237 nan 8.240 nan 0.000 0.531 401 A N 3.277 126.099 122.820 0.004 0.000 2.127 401 A HA 0.415 4.744 4.320 0.015 0.000 0.204 401 A C 0.588 178.176 177.584 0.005 0.000 1.243 401 A CA 0.304 52.343 52.037 0.004 0.000 0.887 401 A CB 0.398 19.400 19.000 0.004 0.000 0.933 401 A HN 0.674 nan 8.150 nan 0.000 0.479 402 K N -1.676 118.729 120.400 0.008 0.000 2.561 402 K HA 0.531 4.860 4.320 0.015 0.000 0.254 402 K C 0.429 177.039 176.600 0.017 0.000 0.942 402 K CA 0.166 56.461 56.287 0.012 0.000 0.818 402 K CB 1.920 34.429 32.500 0.015 0.000 1.306 402 K HN 0.082 nan 8.250 nan 0.000 0.435 403 A N 1.489 124.318 122.820 0.016 0.000 1.986 403 A HA -0.234 4.095 4.320 0.015 0.000 0.220 403 A C 1.891 179.500 177.584 0.042 0.000 1.171 403 A CA 1.851 53.901 52.037 0.021 0.000 0.640 403 A CB -0.294 18.714 19.000 0.013 0.000 0.811 403 A HN 0.691 nan 8.150 nan 0.000 0.451 404 Q N 0.286 120.113 119.800 0.045 0.000 2.230 404 Q HA -0.124 4.225 4.340 0.015 0.000 0.202 404 Q C 1.107 177.140 176.000 0.055 0.000 0.963 404 Q CA 1.803 57.643 55.803 0.062 0.000 0.866 404 Q CB -0.331 28.442 28.738 0.057 0.000 0.931 404 Q HN 0.636 nan 8.270 nan 0.000 0.452 405 D N -0.867 119.555 120.400 0.037 0.000 2.144 405 D HA -0.122 4.527 4.640 0.015 0.000 0.199 405 D C 1.799 178.117 176.300 0.029 0.000 0.984 405 D CA 1.333 55.349 54.000 0.027 0.000 0.834 405 D CB -0.092 40.719 40.800 0.018 0.000 0.955 405 D HN 0.201 nan 8.370 nan 0.000 0.465 406 V N 1.161 121.096 119.914 0.036 0.000 2.270 406 V HA -0.241 3.888 4.120 0.015 0.000 0.245 406 V C 2.540 178.665 176.094 0.052 0.000 1.043 406 V CA 1.186 63.510 62.300 0.040 0.000 1.014 406 V CB -0.454 31.395 31.823 0.043 0.000 0.645 406 V HN 0.147 nan 8.190 nan 0.000 0.447 407 M N 0.561 120.207 119.600 0.076 0.000 2.073 407 M HA -0.199 4.290 4.480 0.015 0.000 0.258 407 M C 2.174 178.502 176.300 0.047 0.000 1.070 407 M CA 1.830 57.186 55.300 0.093 0.000 1.103 407 M CB -1.789 30.899 32.600 0.146 0.000 1.321 407 M HN 0.399 nan 8.290 nan 0.000 0.405 408 N N 0.587 119.320 118.700 0.056 0.000 2.036 408 N HA -0.163 4.586 4.740 0.015 0.000 0.195 408 N C 1.783 177.279 175.510 -0.024 0.000 1.037 408 N CA 1.520 54.588 53.050 0.030 0.000 0.855 408 N CB -0.452 38.046 38.487 0.019 0.000 1.033 408 N HN 0.408 nan 8.380 nan 0.000 0.423 409 R N 0.464 120.954 120.500 -0.016 0.000 2.091 409 R HA 0.009 4.358 4.340 0.015 0.000 0.238 409 R C 2.200 178.473 176.300 -0.046 0.000 1.136 409 R CA 1.452 57.536 56.100 -0.027 0.000 0.959 409 R CB -0.388 29.908 30.300 -0.006 0.000 0.856 409 R HN 0.214 nan 8.270 nan 0.000 0.437 410 A N 0.212 123.005 122.820 -0.044 0.000 1.969 410 A HA -0.185 4.144 4.320 0.015 0.000 0.218 410 A C 1.894 179.316 177.584 -0.271 0.000 1.169 410 A CA 1.319 53.321 52.037 -0.058 0.000 0.635 410 A CB -0.685 18.339 19.000 0.039 0.000 0.810 410 A HN 0.470 nan 8.150 nan 0.000 0.445 411 H N -0.846 117.840 119.070 -0.640 0.000 2.256 411 H HA -0.119 4.441 4.556 0.008 0.000 0.299 411 H C 2.459 177.494 175.328 -0.488 0.000 1.071 411 H CA 1.492 56.886 56.048 -1.090 0.000 1.280 411 H CB -0.075 29.268 29.762 -0.699 0.000 1.370 411 H HN 0.397 nan 8.280 nan 0.000 0.490 412 R N -0.087 120.298 120.500 -0.191 0.000 2.103 412 R HA -0.178 4.171 4.340 0.015 0.000 0.242 412 R C 2.569 178.831 176.300 -0.064 0.000 1.142 412 R CA 1.789 57.795 56.100 -0.157 0.000 0.960 412 R CB -0.537 29.688 30.300 -0.125 0.000 0.858 412 R HN 0.420 nan 8.270 nan 0.000 0.439 413 C N -0.534 118.736 119.300 -0.050 0.000 2.429 413 C HA -0.029 4.440 4.460 0.015 0.000 0.277 413 C C 2.854 177.872 174.990 0.046 0.000 1.262 413 C CA 0.795 59.812 59.018 -0.002 0.000 1.733 413 C CB -0.877 26.865 27.740 0.002 0.000 2.010 413 C HN 0.690 nan 8.230 nan 0.000 0.483 414 A N 0.543 123.393 122.820 0.050 0.000 1.930 414 A HA -0.172 4.157 4.320 0.015 0.000 0.217 414 A C 1.742 179.541 177.584 0.358 0.000 1.175 414 A CA 2.027 54.176 52.037 0.188 0.000 0.627 414 A CB -0.519 18.551 19.000 0.116 0.000 0.815 414 A HN 0.536 nan 8.150 nan 0.000 0.443 415 D N -0.308 120.260 120.400 0.279 0.000 2.144 415 D HA -0.111 4.538 4.640 0.015 0.000 0.200 415 D C 1.475 177.828 176.300 0.088 0.000 0.978 415 D CA 1.534 55.654 54.000 0.200 0.000 0.833 415 D CB -0.405 40.458 40.800 0.106 0.000 0.961 415 D HN 0.533 nan 8.370 nan 0.000 0.470 416 D N -0.179 120.259 120.400 0.065 0.000 2.178 416 D HA -0.019 4.630 4.640 0.015 0.000 0.202 416 D C 1.943 178.277 176.300 0.058 0.000 0.974 416 D CA 1.124 55.148 54.000 0.041 0.000 0.841 416 D CB 0.115 40.928 40.800 0.023 0.000 0.953 416 D HN 0.093 nan 8.370 nan 0.000 0.478 417 A N 0.490 123.365 122.820 0.092 0.000 1.858 417 A HA 0.013 4.342 4.320 0.015 0.000 0.216 417 A C 2.288 179.929 177.584 0.095 0.000 1.190 417 A CA 1.901 53.997 52.037 0.099 0.000 0.617 417 A CB -0.990 18.089 19.000 0.132 0.000 0.827 417 A HN 0.275 nan 8.150 nan 0.000 0.443 418 A N -0.879 122.008 122.820 0.112 0.000 2.119 418 A HA -0.056 4.273 4.320 0.015 0.000 0.217 418 A C 2.122 179.720 177.584 0.024 0.000 1.153 418 A CA 1.281 53.352 52.037 0.057 0.000 0.692 418 A CB -0.456 18.521 19.000 -0.037 0.000 0.799 418 A HN 0.520 nan 8.150 nan 0.000 0.458 419 R N -0.039 120.476 120.500 0.026 0.000 2.280 419 R HA -0.043 4.306 4.340 0.015 0.000 0.207 419 R C 1.374 177.686 176.300 0.021 0.000 1.043 419 R CA 1.258 57.367 56.100 0.016 0.000 1.006 419 R CB -0.061 30.248 30.300 0.015 0.000 0.885 419 R HN 0.541 nan 8.270 nan 0.000 0.467 420 K N -0.927 119.491 120.400 0.030 0.000 2.276 420 K HA 0.177 4.506 4.320 0.015 0.000 0.198 420 K C 0.396 177.014 176.600 0.030 0.000 1.052 420 K CA 0.598 56.902 56.287 0.029 0.000 0.984 420 K CB 0.655 33.174 32.500 0.033 0.000 0.836 420 K HN 0.242 nan 8.250 nan 0.000 0.490 421 G N 0.942 109.764 108.800 0.036 0.000 2.895 421 G HA2 0.226 4.195 3.960 0.015 0.000 0.686 421 G HA3 0.226 4.195 3.960 0.015 0.000 0.686 421 G C 0.099 175.025 174.900 0.043 0.000 1.108 421 G CA -0.471 44.652 45.100 0.038 0.000 0.761 421 G HN 0.584 nan 8.290 nan 0.000 0.611 422 G N 0.072 108.901 108.800 0.049 0.000 2.757 422 G HA2 0.316 4.285 3.960 0.015 0.000 0.638 422 G HA3 0.316 4.285 3.960 0.015 0.000 0.638 422 G C 0.316 175.251 174.900 0.059 0.000 1.344 422 G CA 0.299 45.429 45.100 0.052 0.000 0.855 422 G HN 2.181 nan 8.290 nan 0.000 0.537 423 S N 1.722 117.456 115.700 0.057 0.000 2.515 423 S HA 0.455 4.934 4.470 0.015 0.000 0.285 423 S C 0.128 174.763 174.600 0.059 0.000 1.265 423 S CA 0.101 58.337 58.200 0.060 0.000 1.079 423 S CB 0.907 64.139 63.200 0.053 0.000 0.877 423 S HN 0.630 nan 8.310 nan 0.000 0.493 424 Q N 2.217 122.059 119.800 0.070 0.000 2.315 424 Q HA 0.504 4.853 4.340 0.015 0.000 0.273 424 Q C -0.968 175.077 176.000 0.075 0.000 1.053 424 Q CA -0.312 55.532 55.803 0.068 0.000 0.817 424 Q CB 2.419 31.200 28.738 0.071 0.000 1.326 424 Q HN 0.593 nan 8.270 nan 0.000 0.423 425 I N 1.802 122.409 120.570 0.062 0.000 2.436 425 I HA 0.379 4.558 4.170 0.015 0.000 0.289 425 I C -0.410 175.737 176.117 0.050 0.000 1.010 425 I CA -0.765 60.572 61.300 0.062 0.000 1.098 425 I CB 2.065 40.097 38.000 0.053 0.000 1.266 425 I HN 0.309 nan 8.210 nan 0.000 0.434 426 K N 6.311 126.743 120.400 0.053 0.000 2.483 426 K HA 0.361 4.690 4.320 0.015 0.000 0.256 426 K C -0.698 175.921 176.600 0.032 0.000 0.961 426 K CA -0.411 55.900 56.287 0.040 0.000 0.873 426 K CB 1.480 34.006 32.500 0.044 0.000 1.107 426 K HN 0.538 nan 8.250 nan 0.000 0.432 427 Q N 0.000 119.813 119.800 0.022 0.000 2.315 427 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 427 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 427 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 427 Q HN 0.000 nan 8.270 nan 0.000 0.481