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 1u0d_1_B DATA FIRST_RESID 302 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SHKFKHQLSL TFQVTEKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 302 N HA 0.000 nan 4.740 nan 0.000 0.220 302 N C 0.000 175.501 175.510 -0.014 0.000 1.280 302 N CA 0.000 53.074 53.050 0.040 0.000 0.885 302 N CB 0.000 38.514 38.487 0.046 0.000 1.341 303 T N 0.414 114.928 114.554 -0.066 0.000 2.787 303 T HA 0.512 4.850 4.350 -0.020 0.000 0.297 303 T C -1.499 173.037 174.700 -0.273 0.000 1.221 303 T CA -0.673 61.312 62.100 -0.192 0.000 1.006 303 T CB 1.994 70.672 68.868 -0.317 0.000 1.328 303 T HN 0.299 nan 8.240 nan 0.000 0.509 304 K N 1.073 121.310 120.400 -0.273 0.000 2.270 304 K HA 0.575 4.883 4.320 -0.020 0.000 0.255 304 K C -1.330 175.132 176.600 -0.230 0.000 0.936 304 K CA -0.692 55.506 56.287 -0.148 0.000 0.809 304 K CB 1.556 34.045 32.500 -0.017 0.000 1.131 304 K HN 0.571 nan 8.250 nan 0.000 0.427 305 Y N 0.455 120.843 120.300 0.147 0.000 2.488 305 Y HA 0.157 4.695 4.550 -0.021 0.000 0.325 305 Y C 0.602 176.605 175.900 0.172 0.000 1.204 305 Y CA -1.107 57.105 58.100 0.188 0.000 1.229 305 Y CB 0.672 39.337 38.460 0.342 0.000 1.274 305 Y HN 0.586 nan 8.280 nan 0.000 0.493 306 N N 1.979 120.871 118.700 0.321 0.000 2.411 306 N HA -0.105 4.622 4.740 -0.020 0.000 0.265 306 N C 0.945 176.588 175.510 0.222 0.000 1.266 306 N CA 0.291 53.468 53.050 0.212 0.000 0.889 306 N CB 0.682 39.260 38.487 0.151 0.000 1.069 306 N HN 0.768 nan 8.380 nan 0.000 0.476 307 K N 3.191 123.680 120.400 0.148 0.000 2.127 307 K HA -0.297 4.011 4.320 -0.020 0.000 0.212 307 K C 0.907 177.468 176.600 -0.065 0.000 1.050 307 K CA 2.006 58.336 56.287 0.072 0.000 0.929 307 K CB 0.004 32.540 32.500 0.060 0.000 0.715 307 K HN 0.748 nan 8.250 nan 0.000 0.457 308 E N -0.759 119.445 120.200 0.008 0.000 2.204 308 E HA -0.161 4.177 4.350 -0.020 0.000 0.194 308 E C 1.716 178.374 176.600 0.097 0.000 0.989 308 E CA 0.832 57.232 56.400 0.000 0.000 0.824 308 E CB -0.131 29.587 29.700 0.030 0.000 0.756 308 E HN 0.335 nan 8.360 nan 0.000 0.477 309 F N 1.147 121.099 119.950 0.004 0.000 2.163 309 F HA -0.074 4.440 4.527 -0.020 0.000 0.297 309 F C 1.690 177.530 175.800 0.066 0.000 1.094 309 F CA 1.078 59.105 58.000 0.044 0.000 1.290 309 F CB -0.173 38.864 39.000 0.062 0.000 1.017 309 F HN -0.087 nan 8.300 nan 0.000 0.483 310 L N -0.460 120.732 121.223 -0.052 0.000 2.017 310 L HA -0.233 4.095 4.340 -0.020 0.000 0.208 310 L C 2.568 179.314 176.870 -0.206 0.000 1.073 310 L CA 1.150 55.905 54.840 -0.140 0.000 0.745 310 L CB -0.896 41.239 42.059 0.126 0.000 0.894 310 L HN 0.178 nan 8.230 nan 0.000 0.432 311 L N -1.178 119.792 121.223 -0.421 0.000 1.971 311 L HA -0.322 4.006 4.340 -0.020 0.000 0.215 311 L C 2.667 179.477 176.870 -0.100 0.000 1.072 311 L CA 1.862 56.455 54.840 -0.412 0.000 0.758 311 L CB -0.664 41.155 42.059 -0.399 0.000 0.889 311 L HN 0.228 nan 8.230 nan 0.000 0.433 312 Y N -0.321 119.904 120.300 -0.125 0.000 2.242 312 Y HA -0.247 4.291 4.550 -0.020 0.000 0.291 312 Y C 2.260 178.156 175.900 -0.006 0.000 1.137 312 Y CA 1.339 59.423 58.100 -0.028 0.000 1.181 312 Y CB -0.003 38.472 38.460 0.025 0.000 0.989 312 Y HN 0.063 nan 8.280 nan 0.000 0.527 313 L N 0.561 121.772 121.223 -0.019 0.000 2.217 313 L HA 0.056 4.383 4.340 -0.020 0.000 0.211 313 L C 2.287 179.152 176.870 -0.008 0.000 1.107 313 L CA 1.817 56.606 54.840 -0.084 0.000 0.783 313 L CB -1.195 40.630 42.059 -0.390 0.000 0.919 313 L HN 0.279 nan 8.230 nan 0.000 0.442 314 A N -0.949 121.856 122.820 -0.025 0.000 2.014 314 A HA 0.071 4.379 4.320 -0.020 0.000 0.218 314 A C 2.257 179.838 177.584 -0.005 0.000 1.163 314 A CA 1.150 53.205 52.037 0.030 0.000 0.652 314 A CB -1.106 17.948 19.000 0.091 0.000 0.808 314 A HN 0.480 nan 8.150 nan 0.000 0.449 315 G N -1.501 107.255 108.800 -0.074 0.000 2.395 315 G HA2 -0.101 3.846 3.960 -0.020 0.000 0.214 315 G HA3 -0.101 3.846 3.960 -0.020 0.000 0.214 315 G C 1.399 176.222 174.900 -0.128 0.000 1.177 315 G CA 0.892 45.923 45.100 -0.116 0.000 0.794 315 G HN 0.419 nan 8.290 nan 0.000 0.532 316 F N 1.015 120.772 119.950 -0.323 0.000 2.216 316 F HA -0.025 4.490 4.527 -0.021 0.000 0.300 316 F C 2.656 178.384 175.800 -0.119 0.000 1.085 316 F CA 0.905 58.754 58.000 -0.251 0.000 1.326 316 F CB 0.089 38.954 39.000 -0.225 0.000 1.027 316 F HN -0.006 nan 8.300 nan 0.000 0.497 317 V N -0.218 119.752 119.914 0.093 0.000 2.427 317 V HA -0.259 3.849 4.120 -0.020 0.000 0.248 317 V C 1.990 178.058 176.094 -0.042 0.000 1.051 317 V CA 2.041 64.381 62.300 0.066 0.000 1.048 317 V CB -0.545 31.407 31.823 0.215 0.000 0.666 317 V HN 0.230 nan 8.190 nan 0.000 0.456 318 D N 0.291 120.660 120.400 -0.053 0.000 2.144 318 D HA -0.093 4.535 4.640 -0.020 0.000 0.199 318 D C 2.030 178.250 176.300 -0.134 0.000 0.984 318 D CA 1.545 55.502 54.000 -0.072 0.000 0.834 318 D CB -0.278 40.487 40.800 -0.058 0.000 0.955 318 D HN 0.471 nan 8.370 nan 0.000 0.465 319 G N 0.196 108.865 108.800 -0.218 0.000 2.551 319 G HA2 -0.146 3.801 3.960 -0.020 0.000 0.214 319 G HA3 -0.146 3.801 3.960 -0.020 0.000 0.214 319 G C 0.939 175.654 174.900 -0.309 0.000 1.250 319 G CA 0.362 45.295 45.100 -0.278 0.000 0.825 319 G HN 0.075 nan 8.290 nan 0.000 0.549 320 D N 0.703 120.815 120.400 -0.481 0.000 2.427 320 D HA 0.293 4.921 4.640 -0.020 0.000 0.224 320 D C 0.928 177.054 176.300 -0.290 0.000 1.157 320 D CA 0.007 53.759 54.000 -0.413 0.000 0.828 320 D CB 0.533 40.982 40.800 -0.584 0.000 0.974 320 D HN 0.259 nan 8.370 nan 0.000 0.498 321 G N -0.632 108.032 108.800 -0.226 0.000 2.509 321 G HA2 0.516 4.464 3.960 -0.020 0.000 0.328 321 G HA3 0.516 4.464 3.960 -0.020 0.000 0.328 321 G C -0.852 173.974 174.900 -0.123 0.000 1.194 321 G CA -0.483 44.526 45.100 -0.152 0.000 0.967 321 G HN 0.013 nan 8.290 nan 0.000 0.488 322 S N -0.774 114.838 115.700 -0.146 0.000 2.566 322 S HA 0.495 4.953 4.470 -0.020 0.000 0.273 322 S C -1.032 173.537 174.600 -0.052 0.000 1.157 322 S CA -0.681 57.467 58.200 -0.088 0.000 0.938 322 S CB 0.946 64.095 63.200 -0.085 0.000 1.087 322 S HN 0.455 nan 8.310 nan 0.000 0.474 323 I N 5.729 126.319 120.570 0.034 0.000 2.442 323 I HA 0.372 4.530 4.170 -0.020 0.000 0.279 323 I C -0.601 175.560 176.117 0.075 0.000 1.081 323 I CA -0.397 60.971 61.300 0.113 0.000 1.197 323 I CB 0.586 38.681 38.000 0.158 0.000 1.394 323 I HN 0.537 nan 8.210 nan 0.000 0.488 324 I N 4.425 125.031 120.570 0.061 0.000 2.472 324 I HA 0.517 4.675 4.170 -0.020 0.000 0.290 324 I C 0.568 176.718 176.117 0.056 0.000 1.016 324 I CA -0.158 61.168 61.300 0.044 0.000 1.348 324 I CB 1.358 39.372 38.000 0.024 0.000 1.417 324 I HN 0.486 nan 8.210 nan 0.000 0.521 325 A N 6.045 128.891 122.820 0.043 0.000 2.365 325 A HA 0.806 5.114 4.320 -0.020 0.000 0.318 325 A C -0.791 176.806 177.584 0.021 0.000 1.091 325 A CA -0.489 51.572 52.037 0.040 0.000 0.763 325 A CB 1.416 20.443 19.000 0.045 0.000 1.248 325 A HN 0.753 nan 8.150 nan 0.000 0.442 326 Q N 0.726 120.534 119.800 0.013 0.000 2.377 326 Q HA 0.457 4.785 4.340 -0.020 0.000 0.279 326 Q C -1.506 174.490 176.000 -0.007 0.000 1.049 326 Q CA -0.448 55.358 55.803 0.005 0.000 0.825 326 Q CB 2.629 31.377 28.738 0.016 0.000 1.401 326 Q HN 0.687 nan 8.270 nan 0.000 0.404 327 I N 2.400 122.965 120.570 -0.009 0.000 2.417 327 I HA 0.195 4.353 4.170 -0.020 0.000 0.283 327 I C -0.443 175.709 176.117 0.058 0.000 1.121 327 I CA -0.289 61.009 61.300 -0.003 0.000 1.211 327 I CB 0.254 38.215 38.000 -0.065 0.000 1.492 327 I HN 0.183 nan 8.210 nan 0.000 0.522 328 K N 6.618 127.053 120.400 0.057 0.000 2.349 328 K HA 0.235 4.543 4.320 -0.020 0.000 0.289 328 K C -2.306 174.361 176.600 0.112 0.000 1.064 328 K CA -1.515 54.813 56.287 0.068 0.000 0.947 328 K CB 0.427 32.945 32.500 0.030 0.000 1.007 328 K HN 0.181 nan 8.250 nan 0.000 0.478 329 P HA -0.021 nan 4.420 nan 0.000 0.271 329 P C -0.861 176.426 177.300 -0.021 0.000 1.233 329 P CA 0.090 63.259 63.100 0.114 0.000 0.764 329 P CB 0.598 32.391 31.700 0.154 0.000 0.825 330 N N 2.953 121.602 118.700 -0.085 0.000 2.277 330 N HA 0.103 4.831 4.740 -0.020 0.000 0.286 330 N C 0.376 175.894 175.510 0.013 0.000 1.140 330 N CA -0.353 52.703 53.050 0.011 0.000 0.799 330 N CB 1.970 40.530 38.487 0.121 0.000 1.596 330 N HN 0.046 nan 8.380 nan 0.000 0.473 331 Q N 0.480 120.298 119.800 0.030 0.000 1.961 331 Q HA 0.052 4.380 4.340 -0.020 0.000 0.197 331 Q C 0.554 176.576 176.000 0.036 0.000 0.977 331 Q CA 1.315 57.124 55.803 0.011 0.000 0.830 331 Q CB -0.611 28.125 28.738 -0.004 0.000 0.896 331 Q HN 0.730 nan 8.270 nan 0.000 0.437 332 S N 1.691 117.399 115.700 0.013 0.000 3.570 332 S HA 0.035 4.493 4.470 -0.020 0.000 0.259 332 S C -0.619 173.906 174.600 -0.126 0.000 1.150 332 S CA -0.097 58.067 58.200 -0.059 0.000 1.139 332 S CB -0.655 62.486 63.200 -0.098 0.000 1.624 332 S HN 0.279 nan 8.310 nan 0.000 0.525 333 H N 0.329 119.394 119.070 -0.009 0.000 3.141 333 H HA 0.147 4.689 4.556 -0.022 0.000 0.309 333 H C 0.539 175.872 175.328 0.009 0.000 1.083 333 H CA -0.550 55.496 56.048 -0.004 0.000 1.466 333 H CB 1.227 30.991 29.762 0.002 0.000 2.095 333 H HN 0.371 nan 8.280 nan 0.000 0.467 334 K N 2.446 122.937 120.400 0.151 0.000 2.032 334 K HA -0.223 4.085 4.320 -0.020 0.000 0.225 334 K C 0.900 177.731 176.600 0.384 0.000 0.881 334 K CA 2.376 58.764 56.287 0.167 0.000 1.002 334 K CB -0.538 31.914 32.500 -0.079 0.000 0.748 334 K HN 0.543 nan 8.250 nan 0.000 0.569 335 F N 0.377 120.198 119.950 -0.215 0.000 2.819 335 F HA 0.181 4.704 4.527 -0.008 0.000 0.294 335 F C 0.490 176.257 175.800 -0.055 0.000 1.166 335 F CA -0.655 57.233 58.000 -0.188 0.000 1.374 335 F CB 0.599 39.348 39.000 -0.419 0.000 0.956 335 F HN 0.098 nan 8.300 nan 0.000 0.509 336 K N -0.415 120.023 120.400 0.063 0.000 3.512 336 K HA -0.207 4.101 4.320 -0.020 0.000 0.309 336 K C -0.973 175.332 176.600 -0.493 0.000 1.350 336 K CA 0.831 57.008 56.287 -0.184 0.000 0.960 336 K CB -2.038 30.299 32.500 -0.272 0.000 1.290 336 K HN 0.516 nan 8.250 nan 0.000 0.454 337 H N -0.566 118.556 119.070 0.086 0.000 2.961 337 H HA 0.449 4.992 4.556 -0.021 0.000 0.371 337 H C -0.440 174.820 175.328 -0.113 0.000 1.190 337 H CA -0.682 55.395 56.048 0.049 0.000 1.138 337 H CB 1.672 31.535 29.762 0.168 0.000 1.816 337 H HN 0.087 nan 8.280 nan 0.000 0.551 338 Q N 2.090 121.830 119.800 -0.101 0.000 2.293 338 Q HA 0.289 4.617 4.340 -0.020 0.000 0.261 338 Q C -1.120 174.829 176.000 -0.085 0.000 0.960 338 Q CA -0.979 54.609 55.803 -0.358 0.000 0.882 338 Q CB 1.156 29.622 28.738 -0.454 0.000 1.275 338 Q HN 0.423 nan 8.270 nan 0.000 0.445 339 L N 3.796 124.987 121.223 -0.053 0.000 2.312 339 L HA 0.339 4.667 4.340 -0.020 0.000 0.287 339 L C -0.916 175.952 176.870 -0.003 0.000 1.091 339 L CA 0.743 55.581 54.840 -0.003 0.000 0.846 339 L CB 0.604 42.680 42.059 0.028 0.000 1.219 339 L HN 0.633 nan 8.230 nan 0.000 0.439 340 S N 5.830 121.532 115.700 0.003 0.000 2.473 340 S HA 0.732 5.190 4.470 -0.020 0.000 0.307 340 S C -0.648 173.976 174.600 0.039 0.000 1.094 340 S CA -0.627 57.588 58.200 0.026 0.000 1.070 340 S CB 1.066 64.282 63.200 0.026 0.000 1.019 340 S HN 0.544 nan 8.310 nan 0.000 0.480 341 L N 3.835 125.094 121.223 0.060 0.000 2.365 341 L HA 0.652 4.979 4.340 -0.020 0.000 0.273 341 L C -0.516 176.412 176.870 0.098 0.000 1.000 341 L CA -0.642 54.245 54.840 0.079 0.000 0.819 341 L CB 2.373 44.486 42.059 0.091 0.000 1.284 341 L HN 0.589 nan 8.230 nan 0.000 0.418 342 T N 1.732 116.351 114.554 0.109 0.000 2.916 342 T HA 0.494 4.832 4.350 -0.020 0.000 0.305 342 T C -1.310 173.505 174.700 0.191 0.000 1.119 342 T CA -0.490 61.684 62.100 0.123 0.000 1.008 342 T CB 2.214 71.119 68.868 0.060 0.000 1.129 342 T HN 0.349 nan 8.240 nan 0.000 0.480 343 F N 3.753 123.731 119.950 0.045 0.000 2.499 343 F HA 0.621 5.135 4.527 -0.021 0.000 0.333 343 F C -0.553 175.283 175.800 0.061 0.000 1.138 343 F CA -0.506 57.547 58.000 0.087 0.000 0.945 343 F CB 1.235 40.331 39.000 0.160 0.000 1.181 343 F HN 0.655 nan 8.300 nan 0.000 0.435 344 Q N 4.215 123.688 119.800 -0.546 0.000 2.456 344 Q HA 0.835 5.163 4.340 -0.020 0.000 0.283 344 Q C -2.279 173.470 176.000 -0.418 0.000 1.084 344 Q CA -1.252 54.303 55.803 -0.414 0.000 0.801 344 Q CB 2.916 31.529 28.738 -0.208 0.000 1.434 344 Q HN 0.449 nan 8.270 nan 0.000 0.419 345 V N 1.447 121.257 119.914 -0.174 0.000 2.569 345 V HA 0.611 4.719 4.120 -0.020 0.000 0.301 345 V C -0.574 175.542 176.094 0.037 0.000 1.044 345 V CA -0.223 62.049 62.300 -0.047 0.000 0.874 345 V CB 1.830 33.710 31.823 0.094 0.000 1.002 345 V HN 0.981 nan 8.190 nan 0.000 0.424 346 T N 2.094 116.650 114.554 0.003 0.000 2.912 346 T HA 0.868 5.206 4.350 -0.020 0.000 0.288 346 T C -0.886 173.823 174.700 0.015 0.000 1.030 346 T CA -0.469 61.636 62.100 0.008 0.000 1.020 346 T CB 2.455 71.305 68.868 -0.030 0.000 1.056 346 T HN 0.634 nan 8.240 nan 0.000 0.480 347 E N 0.766 120.978 120.200 0.021 0.000 2.401 347 E HA 0.233 4.571 4.350 -0.020 0.000 0.280 347 E C -1.229 175.370 176.600 -0.002 0.000 1.039 347 E CA -0.941 55.460 56.400 0.001 0.000 0.814 347 E CB 2.138 31.846 29.700 0.014 0.000 1.275 347 E HN 0.811 nan 8.360 nan 0.000 0.448 348 K N 0.713 121.105 120.400 -0.012 0.000 2.504 348 K HA -0.011 4.297 4.320 -0.020 0.000 0.278 348 K C 0.806 177.417 176.600 0.017 0.000 1.025 348 K CA 0.606 56.894 56.287 0.002 0.000 1.093 348 K CB 0.333 32.834 32.500 0.002 0.000 0.873 348 K HN 0.396 nan 8.250 nan 0.000 0.483 349 T N 3.396 117.968 114.554 0.030 0.000 2.869 349 T HA -0.248 4.090 4.350 -0.020 0.000 0.270 349 T C 1.490 176.232 174.700 0.070 0.000 1.082 349 T CA 1.868 63.997 62.100 0.047 0.000 1.123 349 T CB -0.173 68.722 68.868 0.046 0.000 0.856 349 T HN 0.776 nan 8.240 nan 0.000 0.499 350 Q N 0.717 120.560 119.800 0.071 0.000 2.369 350 Q HA 0.055 4.383 4.340 -0.020 0.000 0.206 350 Q C 1.794 177.893 176.000 0.164 0.000 0.963 350 Q CA 0.788 56.657 55.803 0.110 0.000 0.894 350 Q CB -0.109 28.685 28.738 0.093 0.000 0.965 350 Q HN 0.351 nan 8.270 nan 0.000 0.475 351 R N 0.482 121.029 120.500 0.078 0.000 2.507 351 R HA 0.216 4.544 4.340 -0.020 0.000 0.298 351 R C 1.589 177.769 176.300 -0.200 0.000 0.999 351 R CA -0.224 55.841 56.100 -0.057 0.000 1.082 351 R CB 0.156 30.370 30.300 -0.143 0.000 1.246 351 R HN 0.234 nan 8.270 nan 0.000 0.553 352 R N 1.598 122.109 120.500 0.018 0.000 2.133 352 R HA -0.194 4.134 4.340 -0.020 0.000 0.247 352 R C 1.828 178.179 176.300 0.085 0.000 1.151 352 R CA 2.200 58.335 56.100 0.059 0.000 0.971 352 R CB -0.229 30.139 30.300 0.113 0.000 0.866 352 R HN 0.459 nan 8.270 nan 0.000 0.447 353 W N -0.081 121.282 121.300 0.106 0.000 2.304 353 W HA -0.296 4.352 4.660 -0.020 0.000 0.315 353 W C 1.648 178.222 176.519 0.091 0.000 1.233 353 W CA 0.693 58.087 57.345 0.083 0.000 1.261 353 W CB -1.612 27.890 29.460 0.070 0.000 1.150 353 W HN 0.057 nan 8.180 nan 0.000 0.494 354 F N 2.181 121.701 119.950 -0.717 0.000 2.063 354 F HA -0.295 4.219 4.527 -0.020 0.000 0.298 354 F C 2.594 178.233 175.800 -0.267 0.000 1.105 354 F CA 3.091 60.678 58.000 -0.688 0.000 1.215 354 F CB -0.845 37.584 39.000 -0.951 0.000 0.972 354 F HN -0.210 nan 8.300 nan 0.000 0.483 355 L N -0.274 120.924 121.223 -0.042 0.000 1.989 355 L HA -0.267 4.061 4.340 -0.020 0.000 0.211 355 L C 2.304 179.169 176.870 -0.008 0.000 1.071 355 L CA 1.682 56.515 54.840 -0.010 0.000 0.749 355 L CB -1.053 41.072 42.059 0.110 0.000 0.890 355 L HN 0.109 nan 8.230 nan 0.000 0.431 356 D N 0.164 120.598 120.400 0.057 0.000 2.158 356 D HA -0.223 4.405 4.640 -0.020 0.000 0.197 356 D C 2.109 178.428 176.300 0.031 0.000 0.995 356 D CA 1.291 55.343 54.000 0.086 0.000 0.846 356 D CB -0.059 40.815 40.800 0.124 0.000 0.941 356 D HN 0.282 nan 8.370 nan 0.000 0.456 357 K N 0.659 121.048 120.400 -0.018 0.000 2.020 357 K HA -0.139 4.168 4.320 -0.020 0.000 0.212 357 K C 2.395 178.905 176.600 -0.149 0.000 1.050 357 K CA 0.846 57.088 56.287 -0.075 0.000 0.929 357 K CB -0.302 32.129 32.500 -0.115 0.000 0.714 357 K HN 0.070 nan 8.250 nan 0.000 0.443 358 L N 0.746 121.804 121.223 -0.275 0.000 2.089 358 L HA -0.245 4.082 4.340 -0.020 0.000 0.213 358 L C 2.296 179.069 176.870 -0.162 0.000 1.079 358 L CA 1.129 55.786 54.840 -0.304 0.000 0.758 358 L CB -0.378 41.312 42.059 -0.615 0.000 0.891 358 L HN 0.127 nan 8.230 nan 0.000 0.433 359 V N -0.085 119.837 119.914 0.013 0.000 2.490 359 V HA -0.286 3.822 4.120 -0.020 0.000 0.250 359 V C 2.119 178.273 176.094 0.100 0.000 1.061 359 V CA 2.023 64.441 62.300 0.197 0.000 1.064 359 V CB -0.572 31.382 31.823 0.218 0.000 0.670 359 V HN 0.590 nan 8.190 nan 0.000 0.461 360 D N 0.020 120.437 120.400 0.030 0.000 2.162 360 D HA -0.132 4.495 4.640 -0.020 0.000 0.205 360 D C 2.029 178.315 176.300 -0.023 0.000 0.964 360 D CA 1.330 55.335 54.000 0.008 0.000 0.847 360 D CB -0.055 40.737 40.800 -0.012 0.000 0.988 360 D HN 0.515 nan 8.370 nan 0.000 0.480 361 E N 0.178 120.326 120.200 -0.087 0.000 2.028 361 E HA -0.073 4.264 4.350 -0.020 0.000 0.190 361 E C 2.320 178.933 176.600 0.021 0.000 0.984 361 E CA 0.523 56.821 56.400 -0.170 0.000 0.800 361 E CB 0.031 29.437 29.700 -0.490 0.000 0.758 361 E HN 0.334 nan 8.360 nan 0.000 0.448 362 I N 0.197 120.811 120.570 0.073 0.000 2.264 362 I HA -0.171 3.987 4.170 -0.020 0.000 0.248 362 I C 1.989 178.273 176.117 0.278 0.000 1.111 362 I CA 1.777 63.166 61.300 0.149 0.000 1.382 362 I CB -1.230 36.737 38.000 -0.055 0.000 1.060 362 I HN 0.408 nan 8.210 nan 0.000 0.418 363 G N 0.361 109.263 108.800 0.171 0.000 2.176 363 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.232 363 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.232 363 G C 0.212 175.200 174.900 0.146 0.000 0.986 363 G CA 0.304 45.493 45.100 0.149 0.000 0.643 363 G HN 0.375 nan 8.290 nan 0.000 0.522 364 V N -1.075 118.943 119.914 0.174 0.000 3.203 364 V HA 0.900 5.008 4.120 -0.020 0.000 0.305 364 V C 0.731 176.943 176.094 0.198 0.000 1.361 364 V CA 1.117 63.515 62.300 0.163 0.000 1.066 364 V CB 1.619 33.528 31.823 0.143 0.000 1.085 364 V HN 2.389 nan 8.190 nan 0.000 0.456 365 G N 1.108 109.987 108.800 0.131 0.000 2.814 365 G HA2 0.028 3.976 3.960 -0.020 0.000 0.677 365 G HA3 0.028 3.976 3.960 -0.020 0.000 0.677 365 G C -1.340 173.601 174.900 0.069 0.000 1.429 365 G CA 0.364 45.457 45.100 -0.012 0.000 0.868 365 G HN 2.243 nan 8.290 nan 0.000 0.553 366 Y N -3.083 117.077 120.300 -0.233 0.000 2.698 366 Y HA 0.859 5.397 4.550 -0.021 0.000 0.332 366 Y C -0.109 175.720 175.900 -0.119 0.000 1.119 366 Y CA -1.632 56.407 58.100 -0.101 0.000 1.109 366 Y CB 0.918 39.341 38.460 -0.061 0.000 1.308 366 Y HN 0.828 nan 8.280 nan 0.000 0.499 367 V N 1.781 121.742 119.914 0.079 0.000 2.680 367 V HA 0.700 4.808 4.120 -0.020 0.000 0.309 367 V C -0.562 175.594 176.094 0.104 0.000 1.052 367 V CA -0.934 61.383 62.300 0.028 0.000 0.908 367 V CB 1.806 33.694 31.823 0.108 0.000 1.001 367 V HN 0.936 nan 8.190 nan 0.000 0.431 368 R N 1.226 121.758 120.500 0.053 0.000 2.888 368 R HA 0.824 5.152 4.340 -0.020 0.000 0.266 368 R C -1.714 174.622 176.300 0.060 0.000 1.020 368 R CA -0.880 55.276 56.100 0.093 0.000 0.963 368 R CB 1.916 32.283 30.300 0.111 0.000 1.197 368 R HN 0.471 nan 8.270 nan 0.000 0.481 369 D N 0.548 120.985 120.400 0.061 0.000 2.217 369 D HA 0.341 4.969 4.640 -0.020 0.000 0.243 369 D C -0.754 175.568 176.300 0.037 0.000 1.054 369 D CA -0.552 53.477 54.000 0.047 0.000 0.838 369 D CB 1.454 42.282 40.800 0.048 0.000 1.162 369 D HN 0.584 nan 8.370 nan 0.000 0.472 370 R N 1.827 122.344 120.500 0.029 0.000 2.818 370 R HA 0.568 4.895 4.340 -0.020 0.000 0.258 370 R C 0.526 176.837 176.300 0.018 0.000 1.797 370 R CA -0.720 55.393 56.100 0.022 0.000 1.532 370 R CB 0.241 30.552 30.300 0.018 0.000 1.413 370 R HN 0.561 nan 8.270 nan 0.000 0.622 371 G N 1.765 110.577 108.800 0.020 0.000 2.552 371 G HA2 -0.410 3.538 3.960 -0.020 0.000 0.267 371 G HA3 -0.410 3.538 3.960 -0.020 0.000 0.267 371 G C 0.447 175.358 174.900 0.019 0.000 1.174 371 G CA 0.186 45.296 45.100 0.017 0.000 0.955 371 G HN 0.879 nan 8.290 nan 0.000 0.546 372 S N -0.048 115.661 115.700 0.014 0.000 2.679 372 S HA 0.635 5.093 4.470 -0.020 0.000 0.233 372 S C 0.197 174.805 174.600 0.013 0.000 0.951 372 S CA 0.642 58.851 58.200 0.015 0.000 0.973 372 S CB 0.458 63.664 63.200 0.011 0.000 0.778 372 S HN 1.448 nan 8.310 nan 0.000 0.477 373 V N 0.095 120.017 119.914 0.014 0.000 3.147 373 V HA 0.648 4.756 4.120 -0.020 0.000 0.306 373 V C -0.564 175.541 176.094 0.019 0.000 1.209 373 V CA -0.648 61.658 62.300 0.011 0.000 1.023 373 V CB 2.374 34.197 31.823 0.000 0.000 1.059 373 V HN 0.352 nan 8.190 nan 0.000 0.435 374 S N 0.823 116.535 115.700 0.020 0.000 2.599 374 S HA 0.784 5.242 4.470 -0.020 0.000 0.287 374 S C -1.663 172.951 174.600 0.023 0.000 1.105 374 S CA -0.723 57.495 58.200 0.029 0.000 0.899 374 S CB 2.066 65.294 63.200 0.046 0.000 1.100 374 S HN 0.876 nan 8.310 nan 0.000 0.482 375 D N 0.129 120.537 120.400 0.014 0.000 2.645 375 D HA 0.410 5.037 4.640 -0.020 0.000 0.228 375 D C -1.700 174.589 176.300 -0.019 0.000 1.148 375 D CA -0.448 53.547 54.000 -0.008 0.000 0.860 375 D CB 1.223 41.988 40.800 -0.059 0.000 1.548 375 D HN 0.448 nan 8.370 nan 0.000 0.460 376 Y N 1.762 121.983 120.300 -0.132 0.000 2.335 376 Y HA 0.538 5.076 4.550 -0.020 0.000 0.338 376 Y C -1.483 174.260 175.900 -0.262 0.000 0.977 376 Y CA -0.770 57.227 58.100 -0.172 0.000 1.114 376 Y CB 0.669 39.067 38.460 -0.104 0.000 1.182 376 Y HN 0.230 nan 8.280 nan 0.000 0.463 377 I N 8.282 128.186 120.570 -1.111 0.000 2.406 377 I HA 0.376 4.534 4.170 -0.020 0.000 0.290 377 I C -1.065 174.549 176.117 -0.839 0.000 0.999 377 I CA -0.892 59.874 61.300 -0.890 0.000 1.124 377 I CB 1.513 38.933 38.000 -0.967 0.000 1.289 377 I HN 0.692 nan 8.210 nan 0.000 0.441 378 L N 5.209 126.255 121.223 -0.296 0.000 2.372 378 L HA 0.434 4.761 4.340 -0.020 0.000 0.273 378 L C 0.142 177.065 176.870 0.088 0.000 0.989 378 L CA 0.218 55.032 54.840 -0.044 0.000 0.841 378 L CB 1.614 43.801 42.059 0.214 0.000 1.225 378 L HN 0.611 nan 8.230 nan 0.000 0.414 379 S N 1.855 117.605 115.700 0.083 0.000 2.893 379 S HA 0.131 4.589 4.470 -0.020 0.000 0.258 379 S C 0.124 174.790 174.600 0.110 0.000 1.034 379 S CA -0.370 57.895 58.200 0.109 0.000 1.167 379 S CB 0.335 63.596 63.200 0.102 0.000 1.137 379 S HN 0.651 nan 8.310 nan 0.000 0.650 380 E N 2.362 122.628 120.200 0.109 0.000 1.939 380 E HA 0.142 4.480 4.350 -0.020 0.000 0.259 380 E C 1.178 177.844 176.600 0.110 0.000 1.259 380 E CA -0.130 56.332 56.400 0.102 0.000 0.971 380 E CB -0.168 29.592 29.700 0.100 0.000 1.055 380 E HN 0.394 nan 8.360 nan 0.000 0.420 381 I N 3.423 124.055 120.570 0.104 0.000 2.354 381 I HA -0.418 3.740 4.170 -0.020 0.000 0.258 381 I C 1.613 177.806 176.117 0.127 0.000 1.111 381 I CA 1.574 62.940 61.300 0.111 0.000 1.390 381 I CB 0.129 38.182 38.000 0.088 0.000 1.072 381 I HN 0.349 nan 8.210 nan 0.000 0.441 382 K N 0.667 121.133 120.400 0.110 0.000 2.063 382 K HA 0.051 4.359 4.320 -0.020 0.000 0.204 382 K C -0.849 175.850 176.600 0.165 0.000 1.039 382 K CA 1.097 57.452 56.287 0.112 0.000 0.957 382 K CB -1.119 31.422 32.500 0.068 0.000 0.764 382 K HN 0.209 nan 8.250 nan 0.000 0.447 383 P HA -0.094 nan 4.420 nan 0.000 0.230 383 P C 0.740 178.166 177.300 0.210 0.000 1.158 383 P CA 0.624 63.832 63.100 0.180 0.000 0.769 383 P CB 0.207 31.998 31.700 0.152 0.000 0.807 384 L N -0.799 120.537 121.223 0.189 0.000 2.095 384 L HA -0.096 4.232 4.340 -0.020 0.000 0.204 384 L C 2.314 179.295 176.870 0.185 0.000 1.080 384 L CA 1.870 56.822 54.840 0.186 0.000 0.759 384 L CB -1.483 40.674 42.059 0.163 0.000 0.914 384 L HN 0.077 nan 8.230 nan 0.000 0.439 385 H N -0.548 118.584 119.070 0.104 0.000 2.357 385 H HA -0.173 4.371 4.556 -0.020 0.000 0.301 385 H C 1.866 177.238 175.328 0.074 0.000 1.082 385 H CA 1.879 57.971 56.048 0.074 0.000 1.342 385 H CB -0.007 29.791 29.762 0.061 0.000 1.389 385 H HN 0.484 nan 8.280 nan 0.000 0.511 386 N N -0.188 118.660 118.700 0.247 0.000 2.309 386 N HA -0.142 4.585 4.740 -0.020 0.000 0.182 386 N C 1.791 177.408 175.510 0.179 0.000 1.018 386 N CA 0.985 54.160 53.050 0.209 0.000 0.876 386 N CB -0.463 38.171 38.487 0.246 0.000 0.972 386 N HN 0.283 nan 8.380 nan 0.000 0.434 387 F N 0.588 120.559 119.950 0.035 0.000 2.179 387 F HA 0.240 4.754 4.527 -0.021 0.000 0.292 387 F C 1.487 177.195 175.800 -0.154 0.000 1.089 387 F CA 0.778 58.754 58.000 -0.041 0.000 1.295 387 F CB -0.232 38.666 39.000 -0.170 0.000 1.041 387 F HN -0.019 nan 8.300 nan 0.000 0.487 388 L N -0.189 120.836 121.223 -0.331 0.000 2.622 388 L HA -0.105 4.223 4.340 -0.020 0.000 0.233 388 L C 1.940 178.587 176.870 -0.372 0.000 1.156 388 L CA 0.799 55.383 54.840 -0.427 0.000 0.866 388 L CB -1.015 40.934 42.059 -0.184 0.000 0.980 388 L HN 0.255 nan 8.230 nan 0.000 0.448 389 T N -0.756 113.600 114.554 -0.330 0.000 2.814 389 T HA -0.101 4.237 4.350 -0.020 0.000 0.254 389 T C 1.768 176.333 174.700 -0.226 0.000 1.037 389 T CA 1.084 63.020 62.100 -0.273 0.000 1.143 389 T CB 0.145 68.879 68.868 -0.224 0.000 0.866 389 T HN 0.375 nan 8.240 nan 0.000 0.431 390 Q N 0.045 119.733 119.800 -0.185 0.000 2.432 390 Q HA 0.216 4.544 4.340 -0.020 0.000 0.205 390 Q C 1.720 177.607 176.000 -0.190 0.000 0.945 390 Q CA 0.440 56.173 55.803 -0.115 0.000 0.924 390 Q CB 0.168 28.956 28.738 0.083 0.000 1.016 390 Q HN 0.307 nan 8.270 nan 0.000 0.503 391 L N -0.356 120.643 121.223 -0.373 0.000 2.575 391 L HA 0.047 4.374 4.340 -0.020 0.000 0.228 391 L C 2.141 178.834 176.870 -0.295 0.000 1.075 391 L CA 0.637 55.277 54.840 -0.335 0.000 0.867 391 L CB 0.100 41.735 42.059 -0.706 0.000 1.097 391 L HN 0.033 nan 8.230 nan 0.000 0.485 392 Q N 0.901 120.506 119.800 -0.325 0.000 2.197 392 Q HA -0.143 4.185 4.340 -0.020 0.000 0.207 392 Q C -0.831 175.017 176.000 -0.253 0.000 0.984 392 Q CA 2.082 57.739 55.803 -0.243 0.000 0.869 392 Q CB -0.880 27.727 28.738 -0.217 0.000 0.906 392 Q HN 0.421 nan 8.270 nan 0.000 0.426 393 P HA -0.081 nan 4.420 nan 0.000 0.218 393 P C 0.736 177.802 177.300 -0.389 0.000 1.152 393 P CA 0.869 63.696 63.100 -0.454 0.000 0.826 393 P CB -0.393 30.914 31.700 -0.655 0.000 0.790 394 F N -0.305 119.599 119.950 -0.077 0.000 2.802 394 F HA 0.119 4.634 4.527 -0.020 0.000 0.300 394 F C 1.615 177.381 175.800 -0.057 0.000 1.168 394 F CA -0.076 57.889 58.000 -0.059 0.000 1.433 394 F CB -1.244 37.721 39.000 -0.059 0.000 1.115 394 F HN -0.189 nan 8.300 nan 0.000 0.582 395 L N 0.152 121.399 121.223 0.040 0.000 2.466 395 L HA 0.158 4.486 4.340 -0.020 0.000 0.257 395 L C 1.281 178.156 176.870 0.007 0.000 1.189 395 L CA 0.143 54.993 54.840 0.018 0.000 0.813 395 L CB 0.889 42.938 42.059 -0.017 0.000 1.118 395 L HN 0.010 nan 8.230 nan 0.000 0.471 396 K N 0.508 120.908 120.400 -0.000 0.000 2.620 396 K HA 0.265 4.573 4.320 -0.020 0.000 0.208 396 K C 1.071 177.660 176.600 -0.017 0.000 1.582 396 K CA 0.059 56.342 56.287 -0.008 0.000 1.083 396 K CB 0.633 33.131 32.500 -0.003 0.000 1.420 396 K HN 0.434 nan 8.250 nan 0.000 0.582 397 L N 0.209 121.421 121.223 -0.019 0.000 2.701 397 L HA 0.217 4.545 4.340 -0.020 0.000 0.238 397 L C 0.696 177.554 176.870 -0.020 0.000 1.106 397 L CA 0.398 55.224 54.840 -0.024 0.000 0.898 397 L CB 0.461 42.501 42.059 -0.032 0.000 1.188 397 L HN -0.073 nan 8.230 nan 0.000 0.508 398 K N -0.729 119.664 120.400 -0.013 0.000 2.564 398 K HA 0.121 4.428 4.320 -0.020 0.000 0.201 398 K C 1.227 177.822 176.600 -0.008 0.000 1.086 398 K CA -0.122 56.163 56.287 -0.004 0.000 1.062 398 K CB 0.778 33.286 32.500 0.014 0.000 0.849 398 K HN 0.010 nan 8.250 nan 0.000 0.529 399 Q N 1.761 121.547 119.800 -0.024 0.000 2.135 399 Q HA -0.171 4.157 4.340 -0.020 0.000 0.204 399 Q C 1.336 177.309 176.000 -0.045 0.000 0.981 399 Q CA 1.502 57.279 55.803 -0.043 0.000 0.856 399 Q CB 0.318 29.024 28.738 -0.053 0.000 0.902 399 Q HN 0.106 nan 8.270 nan 0.000 0.425 400 K N 0.748 121.124 120.400 -0.039 0.000 1.965 400 K HA -0.201 4.107 4.320 -0.020 0.000 0.218 400 K C 1.921 178.502 176.600 -0.033 0.000 1.048 400 K CA 1.740 58.001 56.287 -0.044 0.000 0.960 400 K CB -0.825 31.651 32.500 -0.041 0.000 0.732 400 K HN 0.466 nan 8.250 nan 0.000 0.444 401 Q N 0.671 120.462 119.800 -0.016 0.000 2.576 401 Q HA -0.051 4.276 4.340 -0.020 0.000 0.218 401 Q C 1.454 177.466 176.000 0.021 0.000 0.983 401 Q CA 1.280 57.086 55.803 0.005 0.000 0.920 401 Q CB -0.324 28.422 28.738 0.014 0.000 0.973 401 Q HN 0.287 nan 8.270 nan 0.000 0.528 402 A N 1.699 124.522 122.820 0.005 0.000 1.862 402 A HA -0.075 4.233 4.320 -0.020 0.000 0.211 402 A C 1.910 179.488 177.584 -0.010 0.000 1.220 402 A CA 0.714 52.755 52.037 0.008 0.000 0.616 402 A CB -0.298 18.687 19.000 -0.025 0.000 0.878 402 A HN 0.317 nan 8.150 nan 0.000 0.453 403 N N 0.729 119.408 118.700 -0.036 0.000 2.036 403 N HA -0.212 4.516 4.740 -0.020 0.000 0.199 403 N C 1.768 177.277 175.510 -0.001 0.000 1.036 403 N CA 1.883 54.909 53.050 -0.040 0.000 0.870 403 N CB -0.773 37.679 38.487 -0.059 0.000 1.055 403 N HN 0.470 nan 8.380 nan 0.000 0.436 404 L N 0.832 122.056 121.223 0.002 0.000 1.991 404 L HA -0.248 4.080 4.340 -0.020 0.000 0.221 404 L C 2.466 179.413 176.870 0.129 0.000 1.079 404 L CA 1.317 56.190 54.840 0.055 0.000 0.778 404 L CB -0.922 41.166 42.059 0.049 0.000 0.893 404 L HN 0.005 nan 8.230 nan 0.000 0.437 405 V N -0.389 119.584 119.914 0.097 0.000 2.282 405 V HA -0.317 3.791 4.120 -0.020 0.000 0.249 405 V C 2.347 178.503 176.094 0.104 0.000 1.057 405 V CA 1.977 64.340 62.300 0.104 0.000 1.032 405 V CB -0.565 31.315 31.823 0.094 0.000 0.645 405 V HN 0.325 nan 8.190 nan 0.000 0.447 406 L N -0.297 120.963 121.223 0.063 0.000 2.275 406 L HA -0.064 4.264 4.340 -0.020 0.000 0.215 406 L C 1.758 178.693 176.870 0.108 0.000 1.119 406 L CA 1.810 56.677 54.840 0.044 0.000 0.790 406 L CB -0.531 41.490 42.059 -0.064 0.000 0.919 406 L HN 0.262 nan 8.230 nan 0.000 0.443 407 K N -1.497 118.972 120.400 0.115 0.000 2.576 407 K HA 0.304 4.612 4.320 -0.020 0.000 0.209 407 K C 0.910 177.651 176.600 0.235 0.000 1.049 407 K CA 0.004 56.380 56.287 0.148 0.000 1.140 407 K CB 0.520 33.075 32.500 0.093 0.000 0.871 407 K HN 0.244 nan 8.250 nan 0.000 0.479 408 I N -0.800 119.888 120.570 0.196 0.000 4.033 408 I HA 0.012 4.170 4.170 -0.020 0.000 0.296 408 I C 1.571 177.738 176.117 0.082 0.000 1.210 408 I CA 0.101 61.487 61.300 0.143 0.000 1.341 408 I CB 0.295 38.361 38.000 0.110 0.000 1.369 408 I HN 0.068 nan 8.210 nan 0.000 0.453 409 I N 1.390 122.025 120.570 0.108 0.000 2.163 409 I HA -0.316 3.842 4.170 -0.020 0.000 0.243 409 I C 2.173 178.331 176.117 0.069 0.000 1.085 409 I CA 1.727 63.083 61.300 0.093 0.000 1.347 409 I CB -0.305 37.783 38.000 0.148 0.000 1.044 409 I HN 0.258 nan 8.210 nan 0.000 0.408 410 E N 0.263 120.524 120.200 0.101 0.000 2.455 410 E HA -0.210 4.128 4.350 -0.020 0.000 0.202 410 E C 1.139 177.768 176.600 0.048 0.000 1.045 410 E CA 0.796 57.235 56.400 0.065 0.000 0.872 410 E CB 0.274 30.041 29.700 0.112 0.000 0.792 410 E HN 0.443 nan 8.360 nan 0.000 0.542 411 Q N -1.246 118.583 119.800 0.049 0.000 2.103 411 Q HA 0.132 4.460 4.340 -0.020 0.000 0.219 411 Q C 1.553 177.552 176.000 -0.002 0.000 0.784 411 Q CA -0.126 55.694 55.803 0.028 0.000 1.014 411 Q CB 0.359 29.123 28.738 0.043 0.000 1.183 411 Q HN 0.305 nan 8.270 nan 0.000 0.469 412 L N 1.989 123.214 121.223 0.004 0.000 2.265 412 L HA -0.102 4.225 4.340 -0.020 0.000 0.215 412 L C -0.468 176.401 176.870 -0.002 0.000 1.117 412 L CA 1.277 56.116 54.840 -0.002 0.000 0.782 412 L CB -1.165 40.902 42.059 0.015 0.000 0.914 412 L HN 0.142 nan 8.230 nan 0.000 0.441 413 P HA -0.169 nan 4.420 nan 0.000 0.215 413 P C 1.754 179.047 177.300 -0.012 0.000 1.157 413 P CA 1.512 64.609 63.100 -0.005 0.000 0.859 413 P CB 0.024 31.722 31.700 -0.003 0.000 0.786 414 S N -0.016 115.679 115.700 -0.009 0.000 2.419 414 S HA -0.156 4.302 4.470 -0.020 0.000 0.235 414 S C 2.022 176.607 174.600 -0.024 0.000 1.019 414 S CA 1.330 59.524 58.200 -0.011 0.000 0.982 414 S CB -1.176 62.022 63.200 -0.003 0.000 0.789 414 S HN 0.177 nan 8.310 nan 0.000 0.490 415 A N 2.336 125.142 122.820 -0.023 0.000 1.891 415 A HA -0.322 3.986 4.320 -0.020 0.000 0.221 415 A C 2.029 179.567 177.584 -0.077 0.000 1.394 415 A CA 2.609 54.652 52.037 0.010 0.000 0.730 415 A CB -1.450 17.580 19.000 0.050 0.000 0.845 415 A HN 0.566 nan 8.150 nan 0.000 0.471 416 K N -0.417 119.864 120.400 -0.197 0.000 2.090 416 K HA -0.243 4.065 4.320 -0.020 0.000 0.218 416 K C 1.538 177.927 176.600 -0.353 0.000 1.055 416 K CA 1.894 57.920 56.287 -0.436 0.000 0.941 416 K CB -0.746 31.627 32.500 -0.212 0.000 0.722 416 K HN 0.621 nan 8.250 nan 0.000 0.458 417 E N 0.338 120.472 120.200 -0.111 0.000 2.235 417 E HA -0.210 4.128 4.350 -0.020 0.000 0.232 417 E C 0.422 177.076 176.600 0.091 0.000 0.881 417 E CA 1.668 58.069 56.400 0.000 0.000 0.915 417 E CB -0.661 29.045 29.700 0.010 0.000 0.933 417 E HN 0.232 nan 8.360 nan 0.000 0.555 418 S N -0.310 115.449 115.700 0.097 0.000 2.508 418 S HA 0.306 4.764 4.470 -0.020 0.000 0.284 418 S C -2.108 172.648 174.600 0.260 0.000 1.192 418 S CA -1.527 56.778 58.200 0.175 0.000 1.070 418 S CB 1.210 64.477 63.200 0.111 0.000 1.004 418 S HN -0.048 nan 8.310 nan 0.000 0.493 419 P HA -0.041 nan 4.420 nan 0.000 0.219 419 P C 0.179 177.649 177.300 0.283 0.000 1.146 419 P CA 1.012 64.404 63.100 0.486 0.000 0.808 419 P CB 0.112 31.988 31.700 0.294 0.000 0.779 420 D N -1.693 118.810 120.400 0.172 0.000 2.339 420 D HA -0.013 4.615 4.640 -0.020 0.000 0.217 420 D C 1.647 177.990 176.300 0.071 0.000 1.050 420 D CA 0.574 54.636 54.000 0.103 0.000 0.856 420 D CB 0.258 41.104 40.800 0.077 0.000 0.922 420 D HN 0.137 nan 8.370 nan 0.000 0.518 421 K N -0.445 120.009 120.400 0.089 0.000 2.350 421 K HA 0.071 4.379 4.320 -0.020 0.000 0.196 421 K C 1.417 178.019 176.600 0.002 0.000 1.084 421 K CA 0.052 56.360 56.287 0.035 0.000 0.967 421 K CB -0.079 32.448 32.500 0.045 0.000 0.950 421 K HN -0.084 nan 8.250 nan 0.000 0.512 422 F N 1.234 121.110 119.950 -0.123 0.000 2.074 422 F HA 0.057 4.577 4.527 -0.012 0.000 0.290 422 F C 1.469 177.151 175.800 -0.197 0.000 1.118 422 F CA 1.349 59.229 58.000 -0.200 0.000 1.199 422 F CB -0.547 38.320 39.000 -0.223 0.000 1.012 422 F HN -0.076 nan 8.300 nan 0.000 0.472 423 L N 0.483 121.664 121.223 -0.072 0.000 2.054 423 L HA -0.341 3.987 4.340 -0.020 0.000 0.220 423 L C 2.396 179.062 176.870 -0.340 0.000 1.081 423 L CA 1.954 56.676 54.840 -0.197 0.000 0.780 423 L CB -1.011 41.038 42.059 -0.017 0.000 0.893 423 L HN 0.308 nan 8.230 nan 0.000 0.438 424 E N 0.123 120.140 120.200 -0.304 0.000 2.054 424 E HA -0.274 4.064 4.350 -0.020 0.000 0.225 424 E C 2.019 177.904 176.600 -1.192 0.000 1.048 424 E CA 2.687 58.801 56.400 -0.476 0.000 0.899 424 E CB -0.374 29.137 29.700 -0.315 0.000 0.801 424 E HN 0.168 nan 8.360 nan 0.000 0.495 425 V N 0.178 119.384 119.914 -1.181 0.000 2.282 425 V HA -0.345 3.762 4.120 -0.020 0.000 0.249 425 V C 2.536 178.025 176.094 -1.009 0.000 1.057 425 V CA 1.846 63.294 62.300 -1.420 0.000 1.032 425 V CB -0.678 30.681 31.823 -0.775 0.000 0.645 425 V HN 0.688 nan 8.190 nan 0.000 0.447 426 C N 0.293 119.101 119.300 -0.820 0.000 2.452 426 C HA -0.102 4.346 4.460 -0.020 0.000 0.300 426 C C 2.488 177.275 174.990 -0.338 0.000 1.509 426 C CA 1.605 60.245 59.018 -0.629 0.000 1.722 426 C CB -2.006 25.246 27.740 -0.813 0.000 1.591 426 C HN 0.738 nan 8.230 nan 0.000 0.592 427 T N -1.621 112.772 114.554 -0.267 0.000 3.044 427 T HA -0.018 4.320 4.350 -0.020 0.000 0.237 427 T C 1.601 176.496 174.700 0.325 0.000 1.001 427 T CA 0.643 62.796 62.100 0.088 0.000 1.160 427 T CB -0.353 68.698 68.868 0.306 0.000 0.889 427 T HN 0.720 nan 8.240 nan 0.000 0.442 428 W N 1.302 122.553 121.300 -0.080 0.000 2.275 428 W HA -0.158 4.492 4.660 -0.016 0.000 0.321 428 W C 1.947 178.432 176.519 -0.057 0.000 1.269 428 W CA 0.038 57.347 57.345 -0.059 0.000 1.274 428 W CB -0.713 28.715 29.460 -0.054 0.000 1.141 428 W HN 0.026 nan 8.180 nan 0.000 0.493 429 V N 1.536 121.548 119.914 0.163 0.000 3.515 429 V HA -0.111 3.997 4.120 -0.020 0.000 0.298 429 V C 0.495 176.608 176.094 0.031 0.000 1.206 429 V CA 1.522 63.855 62.300 0.055 0.000 1.253 429 V CB -1.008 30.797 31.823 -0.029 0.000 1.035 429 V HN 0.108 nan 8.190 nan 0.000 0.428 430 D N -1.646 118.791 120.400 0.063 0.000 2.434 430 D HA 0.037 4.665 4.640 -0.020 0.000 0.288 430 D C 1.801 178.125 176.300 0.039 0.000 1.083 430 D CA 0.202 54.224 54.000 0.037 0.000 0.903 430 D CB 0.506 41.328 40.800 0.037 0.000 1.476 430 D HN 0.470 nan 8.370 nan 0.000 0.502 431 Q N 0.943 120.780 119.800 0.061 0.000 1.967 431 Q HA -0.056 4.272 4.340 -0.020 0.000 0.202 431 Q C 2.409 178.420 176.000 0.017 0.000 0.985 431 Q CA 1.106 56.925 55.803 0.027 0.000 0.839 431 Q CB 0.085 28.828 28.738 0.008 0.000 0.906 431 Q HN 0.256 nan 8.270 nan 0.000 0.423 432 I N 1.085 121.674 120.570 0.033 0.000 2.087 432 I HA -0.361 3.797 4.170 -0.020 0.000 0.240 432 I C 2.498 178.625 176.117 0.017 0.000 1.054 432 I CA 1.288 62.603 61.300 0.026 0.000 1.311 432 I CB -0.688 37.338 38.000 0.044 0.000 1.024 432 I HN 0.221 nan 8.210 nan 0.000 0.402 433 A N 0.588 123.420 122.820 0.020 0.000 2.042 433 A HA -0.218 4.090 4.320 -0.020 0.000 0.222 433 A C 2.479 180.065 177.584 0.004 0.000 1.167 433 A CA 2.146 54.190 52.037 0.011 0.000 0.649 433 A CB -0.758 18.248 19.000 0.010 0.000 0.809 433 A HN 0.537 nan 8.150 nan 0.000 0.457 434 A N -0.288 122.534 122.820 0.004 0.000 1.854 434 A HA 0.055 4.362 4.320 -0.020 0.000 0.214 434 A C 2.098 179.677 177.584 -0.008 0.000 1.192 434 A CA 1.281 53.316 52.037 -0.003 0.000 0.611 434 A CB -0.615 18.383 19.000 -0.004 0.000 0.832 434 A HN 0.452 nan 8.150 nan 0.000 0.442 435 L N 0.151 121.369 121.223 -0.009 0.000 2.127 435 L HA -0.183 4.145 4.340 -0.020 0.000 0.211 435 L C 1.133 177.996 176.870 -0.013 0.000 1.089 435 L CA 0.519 55.351 54.840 -0.013 0.000 0.757 435 L CB -0.778 41.273 42.059 -0.014 0.000 0.899 435 L HN 0.396 nan 8.230 nan 0.000 0.434 436 N N 0.120 118.815 118.700 -0.009 0.000 2.332 436 N HA 0.023 4.751 4.740 -0.020 0.000 0.285 436 N C -0.254 175.246 175.510 -0.016 0.000 1.292 436 N CA 0.038 53.081 53.050 -0.012 0.000 0.947 436 N CB 0.064 38.546 38.487 -0.008 0.000 1.084 436 N HN -0.071 nan 8.380 nan 0.000 0.529 437 D N -0.787 119.602 120.400 -0.019 0.000 2.863 437 D HA 0.123 4.751 4.640 -0.020 0.000 0.323 437 D C -0.510 175.780 176.300 -0.017 0.000 1.286 437 D CA -0.102 53.886 54.000 -0.020 0.000 0.921 437 D CB 0.015 40.799 40.800 -0.026 0.000 1.024 437 D HN 0.195 nan 8.370 nan 0.000 0.505 438 S N 1.262 116.955 115.700 -0.012 0.000 2.562 438 S HA 0.134 4.592 4.470 -0.020 0.000 0.281 438 S C 0.963 175.558 174.600 -0.009 0.000 1.333 438 S CA 0.007 58.202 58.200 -0.009 0.000 1.052 438 S CB 0.380 63.577 63.200 -0.005 0.000 0.884 438 S HN 0.505 nan 8.310 nan 0.000 0.506 439 K N 1.098 121.493 120.400 -0.008 0.000 2.614 439 K HA 0.126 4.434 4.320 -0.020 0.000 0.198 439 K C 0.021 176.618 176.600 -0.005 0.000 1.338 439 K CA 0.037 56.320 56.287 -0.007 0.000 1.066 439 K CB -0.042 32.452 32.500 -0.010 0.000 1.119 439 K HN 0.592 nan 8.250 nan 0.000 0.609 440 T N -1.690 112.863 114.554 -0.003 0.000 3.684 440 T HA 0.251 4.589 4.350 -0.020 0.000 0.317 440 T C -0.166 174.536 174.700 0.003 0.000 0.922 440 T CA -0.568 61.532 62.100 0.000 0.000 0.999 440 T CB 0.135 69.003 68.868 -0.000 0.000 1.204 440 T HN 0.122 nan 8.240 nan 0.000 0.534 441 R N 2.227 122.729 120.500 0.002 0.000 2.623 441 R HA 0.358 4.686 4.340 -0.020 0.000 0.271 441 R C 0.351 176.655 176.300 0.007 0.000 1.043 441 R CA 0.439 56.541 56.100 0.004 0.000 1.083 441 R CB 0.293 30.594 30.300 0.002 0.000 0.974 441 R HN 0.349 nan 8.270 nan 0.000 0.436 442 K N 1.975 122.381 120.400 0.010 0.000 3.307 442 K HA 0.164 4.472 4.320 -0.020 0.000 0.188 442 K C -1.645 174.967 176.600 0.021 0.000 1.063 442 K CA -0.137 56.159 56.287 0.015 0.000 0.949 442 K CB 0.598 33.109 32.500 0.017 0.000 0.707 442 K HN 0.725 nan 8.250 nan 0.000 0.441 443 T N 0.214 114.776 114.554 0.014 0.000 4.374 443 T HA 0.021 4.359 4.350 -0.020 0.000 0.374 443 T C -1.259 173.432 174.700 -0.015 0.000 0.869 443 T CA -0.533 61.575 62.100 0.012 0.000 0.976 443 T CB 1.392 70.279 68.868 0.032 0.000 1.201 443 T HN 0.200 nan 8.240 nan 0.000 0.452 444 T N 0.281 114.819 114.554 -0.027 0.000 2.905 444 T HA 0.649 4.987 4.350 -0.020 0.000 0.283 444 T C 1.850 176.504 174.700 -0.077 0.000 1.031 444 T CA 0.227 62.301 62.100 -0.044 0.000 1.002 444 T CB 1.337 70.191 68.868 -0.023 0.000 1.200 444 T HN 0.536 nan 8.240 nan 0.000 0.560 445 S N 0.797 116.447 115.700 -0.083 0.000 2.387 445 S HA -0.169 4.288 4.470 -0.020 0.000 0.230 445 S C 1.732 176.294 174.600 -0.062 0.000 1.035 445 S CA 1.944 60.081 58.200 -0.105 0.000 1.014 445 S CB -0.707 62.440 63.200 -0.090 0.000 0.836 445 S HN 0.766 nan 8.310 nan 0.000 0.466 446 E N 2.006 122.185 120.200 -0.034 0.000 2.031 446 E HA -0.129 4.209 4.350 -0.020 0.000 0.193 446 E C 2.348 178.943 176.600 -0.007 0.000 0.994 446 E CA 2.249 58.642 56.400 -0.012 0.000 0.800 446 E CB -1.059 28.639 29.700 -0.003 0.000 0.752 446 E HN 0.831 nan 8.360 nan 0.000 0.447 447 T N -1.684 112.862 114.554 -0.013 0.000 2.897 447 T HA -0.159 4.178 4.350 -0.020 0.000 0.271 447 T C 1.667 176.369 174.700 0.003 0.000 1.084 447 T CA 1.454 63.558 62.100 0.006 0.000 1.123 447 T CB -0.578 68.299 68.868 0.015 0.000 0.865 447 T HN 0.137 nan 8.240 nan 0.000 0.496 448 V N -1.835 118.039 119.914 -0.067 0.000 3.444 448 V HA 0.561 4.669 4.120 -0.020 0.000 0.308 448 V C 2.104 178.220 176.094 0.037 0.000 1.371 448 V CA -0.085 62.163 62.300 -0.086 0.000 1.141 448 V CB -0.252 31.355 31.823 -0.361 0.000 1.037 448 V HN 0.250 nan 8.190 nan 0.000 0.433 449 R N 2.320 122.836 120.500 0.027 0.000 2.090 449 R HA 0.391 4.718 4.340 -0.020 0.000 0.219 449 R C 1.639 177.970 176.300 0.051 0.000 1.100 449 R CA 1.424 57.550 56.100 0.043 0.000 0.991 449 R CB -0.792 29.522 30.300 0.023 0.000 0.893 449 R HN 0.503 nan 8.270 nan 0.000 0.443 450 A N 1.143 123.990 122.820 0.045 0.000 3.004 450 A HA 0.134 4.442 4.320 -0.020 0.000 0.252 450 A C 0.601 178.225 177.584 0.067 0.000 1.802 450 A CA 0.265 52.329 52.037 0.046 0.000 1.424 450 A CB -0.571 18.454 19.000 0.041 0.000 1.005 450 A HN 0.218 nan 8.150 nan 0.000 0.631 451 V N 1.162 121.118 119.914 0.069 0.000 3.214 451 V HA 0.273 4.381 4.120 -0.020 0.000 0.330 451 V C 0.179 176.282 176.094 0.015 0.000 1.403 451 V CA -0.144 62.200 62.300 0.074 0.000 1.143 451 V CB -0.539 31.348 31.823 0.107 0.000 1.098 451 V HN 0.567 nan 8.190 nan 0.000 0.463 452 L N 2.724 123.956 121.223 0.015 0.000 2.485 452 L HA 0.360 4.688 4.340 -0.020 0.000 0.279 452 L C 0.083 176.946 176.870 -0.012 0.000 1.124 452 L CA 0.479 55.317 54.840 -0.003 0.000 0.888 452 L CB -0.044 42.018 42.059 0.005 0.000 1.217 452 L HN 0.307 nan 8.230 nan 0.000 0.464 453 D N 0.000 120.382 120.400 -0.030 0.000 6.856 453 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 453 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 453 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 453 D HN 0.000 nan 8.370 nan 0.000 0.683