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 2qh6_1_A DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDX XRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLECAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKCVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFXX XXXXXXXXKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKCKNX VPLSDLLLEM LDAHR 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.495 175.510 -0.025 0.000 1.280 304 N CA 0.000 53.012 53.050 -0.064 0.000 0.885 304 N CB 0.000 38.402 38.487 -0.142 0.000 1.341 305 S N -0.809 114.877 115.700 -0.024 0.000 2.521 305 S HA 0.641 5.116 4.470 0.008 0.000 0.278 305 S C 0.066 174.686 174.600 0.033 0.000 1.140 305 S CA -0.280 57.924 58.200 0.006 0.000 1.028 305 S CB 0.271 63.484 63.200 0.021 0.000 1.203 305 S HN 0.449 nan 8.310 nan 0.000 0.491 306 L N -0.796 120.456 121.223 0.047 0.000 3.122 306 L HA 0.288 4.633 4.340 0.008 0.000 0.296 306 L C 2.125 179.008 176.870 0.021 0.000 1.040 306 L CA 1.036 55.888 54.840 0.021 0.000 1.164 306 L CB -1.221 40.840 42.059 0.003 0.000 1.990 306 L HN 0.819 nan 8.230 nan 0.000 0.579 307 A N 2.057 124.896 122.820 0.031 0.000 1.900 307 A HA -0.319 4.005 4.320 0.008 0.000 0.250 307 A C 1.509 179.098 177.584 0.008 0.000 2.132 307 A CA 2.927 54.976 52.037 0.020 0.000 0.861 307 A CB -1.591 17.429 19.000 0.034 0.000 0.830 307 A HN 0.496 nan 8.150 nan 0.000 0.499 308 L N -0.459 120.777 121.223 0.022 0.000 3.084 308 L HA 0.166 4.510 4.340 0.008 0.000 0.266 308 L C 1.053 177.923 176.870 0.001 0.000 1.149 308 L CA 1.554 56.396 54.840 0.004 0.000 0.931 308 L CB -1.301 40.768 42.059 0.016 0.000 1.211 308 L HN 0.515 nan 8.230 nan 0.000 0.428 309 S N -2.276 113.423 115.700 -0.003 0.000 3.009 309 S HA 0.428 4.903 4.470 0.008 0.000 0.254 309 S C 0.095 174.684 174.600 -0.017 0.000 1.004 309 S CA -0.653 57.542 58.200 -0.009 0.000 1.119 309 S CB -0.375 62.822 63.200 -0.005 0.000 1.075 309 S HN 0.325 nan 8.310 nan 0.000 0.618 310 L N 3.204 124.414 121.223 -0.021 0.000 2.350 310 L HA 0.465 4.809 4.340 0.008 0.000 0.275 310 L C 1.077 177.919 176.870 -0.046 0.000 1.099 310 L CA -0.528 54.295 54.840 -0.029 0.000 0.808 310 L CB 1.276 43.319 42.059 -0.027 0.000 1.149 310 L HN 0.359 nan 8.230 nan 0.000 0.442 311 T N -0.588 113.932 114.554 -0.057 0.000 2.856 311 T HA 0.200 4.554 4.350 0.008 0.000 0.306 311 T C 1.195 175.818 174.700 -0.129 0.000 1.062 311 T CA -0.119 61.923 62.100 -0.096 0.000 1.083 311 T CB 1.278 70.088 68.868 -0.097 0.000 0.984 311 T HN 0.675 nan 8.240 nan 0.000 0.542 312 A N 0.674 123.351 122.820 -0.237 0.000 1.972 312 A HA -0.068 4.257 4.320 0.008 0.000 0.219 312 A C 2.145 179.602 177.584 -0.212 0.000 1.169 312 A CA 1.513 53.378 52.037 -0.288 0.000 0.635 312 A CB -0.857 17.793 19.000 -0.583 0.000 0.810 312 A HN 0.954 nan 8.150 nan 0.000 0.446 313 D N -0.452 119.803 120.400 -0.242 0.000 2.183 313 D HA -0.124 4.521 4.640 0.008 0.000 0.203 313 D C 2.250 178.556 176.300 0.011 0.000 0.969 313 D CA 1.418 55.415 54.000 -0.005 0.000 0.842 313 D CB -0.063 40.757 40.800 0.033 0.000 0.957 313 D HN 0.826 nan 8.370 nan 0.000 0.484 314 Q N -0.883 118.904 119.800 -0.023 0.000 2.398 314 Q HA 0.007 4.351 4.340 0.008 0.000 0.204 314 Q C 1.946 177.942 176.000 -0.006 0.000 0.932 314 Q CA 0.213 56.012 55.803 -0.008 0.000 0.916 314 Q CB 0.003 28.733 28.738 -0.013 0.000 1.024 314 Q HN 0.119 nan 8.270 nan 0.000 0.504 315 M N 1.093 120.684 119.600 -0.014 0.000 2.077 315 M HA -0.098 4.386 4.480 0.008 0.000 0.261 315 M C 2.167 178.471 176.300 0.006 0.000 1.070 315 M CA 0.984 56.278 55.300 -0.010 0.000 1.125 315 M CB -0.380 32.210 32.600 -0.017 0.000 1.339 315 M HN 0.167 nan 8.290 nan 0.000 0.409 316 V N -0.265 119.667 119.914 0.029 0.000 2.317 316 V HA -0.315 3.809 4.120 0.008 0.000 0.251 316 V C 2.453 178.567 176.094 0.033 0.000 1.065 316 V CA 2.157 64.481 62.300 0.040 0.000 1.049 316 V CB -1.003 30.865 31.823 0.075 0.000 0.651 316 V HN 0.455 nan 8.190 nan 0.000 0.450 317 S N -0.559 115.160 115.700 0.032 0.000 2.371 317 S HA -0.073 4.402 4.470 0.008 0.000 0.224 317 S C 2.209 176.824 174.600 0.025 0.000 1.029 317 S CA 1.202 59.420 58.200 0.031 0.000 0.978 317 S CB -0.394 62.823 63.200 0.028 0.000 0.833 317 S HN 0.658 nan 8.310 nan 0.000 0.466 318 A N 1.604 124.432 122.820 0.012 0.000 1.883 318 A HA -0.062 4.262 4.320 0.008 0.000 0.217 318 A C 2.084 179.673 177.584 0.008 0.000 1.186 318 A CA 1.311 53.349 52.037 0.002 0.000 0.624 318 A CB -0.781 18.209 19.000 -0.016 0.000 0.822 318 A HN 0.467 nan 8.150 nan 0.000 0.444 319 L N -0.893 120.337 121.223 0.012 0.000 2.056 319 L HA -0.129 4.216 4.340 0.008 0.000 0.207 319 L C 2.540 179.456 176.870 0.078 0.000 1.078 319 L CA 0.831 55.694 54.840 0.038 0.000 0.749 319 L CB -0.564 41.509 42.059 0.022 0.000 0.901 319 L HN 0.341 nan 8.230 nan 0.000 0.433 320 L N -0.195 121.063 121.223 0.058 0.000 2.079 320 L HA -0.247 4.098 4.340 0.008 0.000 0.210 320 L C 1.922 178.845 176.870 0.088 0.000 1.081 320 L CA 1.285 56.169 54.840 0.073 0.000 0.752 320 L CB -0.523 41.573 42.059 0.061 0.000 0.896 320 L HN 0.257 nan 8.230 nan 0.000 0.433 321 D N -0.361 120.083 120.400 0.074 0.000 2.269 321 D HA -0.088 4.556 4.640 0.008 0.000 0.208 321 D C 1.988 178.347 176.300 0.098 0.000 0.963 321 D CA 1.099 55.143 54.000 0.073 0.000 0.864 321 D CB 0.074 40.904 40.800 0.050 0.000 0.936 321 D HN 0.313 nan 8.370 nan 0.000 0.505 322 A N 0.155 123.050 122.820 0.125 0.000 2.195 322 A HA 0.024 4.348 4.320 0.008 0.000 0.210 322 A C 0.790 178.584 177.584 0.350 0.000 1.165 322 A CA -0.029 52.117 52.037 0.181 0.000 0.806 322 A CB 0.127 19.175 19.000 0.079 0.000 0.847 322 A HN -0.088 nan 8.150 nan 0.000 0.482 323 E N 2.095 122.458 120.200 0.270 0.000 2.694 323 E HA 0.055 4.409 4.350 0.008 0.000 0.250 323 E C -2.112 174.575 176.600 0.145 0.000 0.963 323 E CA -1.026 55.489 56.400 0.192 0.000 0.949 323 E CB 0.217 30.001 29.700 0.139 0.000 0.911 323 E HN 0.394 nan 8.360 nan 0.000 0.500 324 P HA 0.249 nan 4.420 nan 0.000 0.274 324 P C -2.380 174.918 177.300 -0.004 0.000 1.246 324 P CA -1.189 61.947 63.100 0.060 0.000 0.795 324 P CB -0.136 31.578 31.700 0.023 0.000 1.006 325 P HA 0.327 nan 4.420 nan 0.000 0.276 325 P C -0.459 176.782 177.300 -0.099 0.000 1.252 325 P CA -0.369 62.695 63.100 -0.060 0.000 0.802 325 P CB 0.539 32.198 31.700 -0.068 0.000 1.035 326 I N 0.836 121.369 120.570 -0.061 0.000 2.337 326 I HA 0.122 4.297 4.170 0.008 0.000 0.291 326 I C 0.637 176.686 176.117 -0.113 0.000 1.046 326 I CA -0.057 61.183 61.300 -0.100 0.000 1.324 326 I CB -0.019 37.908 38.000 -0.122 0.000 1.409 326 I HN 0.086 nan 8.210 nan 0.000 0.494 327 L N 6.706 127.863 121.223 -0.109 0.000 2.350 327 L HA 0.338 4.682 4.340 0.008 0.000 0.275 327 L C -0.372 176.470 176.870 -0.046 0.000 1.099 327 L CA -0.574 54.250 54.840 -0.026 0.000 0.808 327 L CB 0.371 42.421 42.059 -0.016 0.000 1.149 327 L HN 0.422 nan 8.230 nan 0.000 0.442 328 Y N 0.596 120.910 120.300 0.023 0.000 2.326 328 Y HA 0.160 4.715 4.550 0.008 0.000 0.324 328 Y C 0.853 176.791 175.900 0.063 0.000 1.291 328 Y CA 0.252 58.379 58.100 0.046 0.000 1.348 328 Y CB 1.664 40.157 38.460 0.056 0.000 1.294 328 Y HN 0.515 nan 8.280 nan 0.000 0.525 329 S N 0.368 116.213 115.700 0.242 0.000 2.646 329 S HA 0.076 4.551 4.470 0.008 0.000 0.276 329 S C 0.842 175.584 174.600 0.236 0.000 1.222 329 S CA -0.673 57.642 58.200 0.192 0.000 1.014 329 S CB 0.528 63.817 63.200 0.149 0.000 0.991 329 S HN 0.770 nan 8.310 nan 0.000 0.533 330 E N 2.122 122.428 120.200 0.177 0.000 2.511 330 E HA -0.078 4.276 4.350 0.008 0.000 0.196 330 E C 0.132 176.836 176.600 0.174 0.000 1.066 330 E CA -0.043 56.442 56.400 0.142 0.000 0.871 330 E CB -0.297 29.456 29.700 0.087 0.000 0.863 330 E HN 0.690 nan 8.360 nan 0.000 0.520 331 Y N 2.153 122.504 120.300 0.084 0.000 2.788 331 Y HA 0.009 4.563 4.550 0.008 0.000 0.341 331 Y C -0.011 175.965 175.900 0.128 0.000 1.258 331 Y CA -0.142 58.028 58.100 0.117 0.000 1.503 331 Y CB 0.461 39.020 38.460 0.164 0.000 1.325 331 Y HN -0.164 nan 8.280 nan 0.000 0.614 336 P HA 0.343 nan 4.420 nan 0.000 0.274 336 P C -0.758 176.705 177.300 0.272 0.000 1.246 336 P CA -0.289 62.819 63.100 0.012 0.000 0.795 336 P CB 0.575 32.279 31.700 0.007 0.000 1.006 337 F N 0.360 120.329 119.950 0.030 0.000 2.404 337 F HA 0.238 4.770 4.527 0.008 0.000 0.354 337 F C 1.290 177.096 175.800 0.009 0.000 1.122 337 F CA -1.108 56.908 58.000 0.026 0.000 1.080 337 F CB 0.682 39.701 39.000 0.032 0.000 1.131 337 F HN 0.251 nan 8.300 nan 0.000 0.471 338 S N 1.551 117.353 115.700 0.170 0.000 2.713 338 S HA 0.269 4.744 4.470 0.008 0.000 0.277 338 S C 1.214 175.829 174.600 0.025 0.000 1.168 338 S CA -0.596 57.648 58.200 0.074 0.000 0.994 338 S CB 1.378 64.602 63.200 0.040 0.000 1.054 338 S HN 0.691 nan 8.310 nan 0.000 0.555 339 E N 0.568 120.771 120.200 0.005 0.000 2.077 339 E HA -0.138 4.216 4.350 0.008 0.000 0.193 339 E C 2.094 178.664 176.600 -0.050 0.000 0.989 339 E CA 1.160 57.547 56.400 -0.022 0.000 0.800 339 E CB -0.614 29.078 29.700 -0.014 0.000 0.746 339 E HN 0.756 nan 8.360 nan 0.000 0.452 340 A N 0.911 123.708 122.820 -0.038 0.000 1.865 340 A HA -0.250 4.075 4.320 0.008 0.000 0.217 340 A C 2.404 179.941 177.584 -0.078 0.000 1.191 340 A CA 2.461 54.470 52.037 -0.047 0.000 0.623 340 A CB -1.061 17.924 19.000 -0.026 0.000 0.826 340 A HN 0.484 nan 8.150 nan 0.000 0.444 341 S N -0.729 114.919 115.700 -0.087 0.000 2.356 341 S HA -0.199 4.275 4.470 0.008 0.000 0.223 341 S C 2.105 176.521 174.600 -0.306 0.000 1.032 341 S CA 1.753 59.864 58.200 -0.149 0.000 1.005 341 S CB -0.570 62.577 63.200 -0.087 0.000 0.867 341 S HN 0.471 nan 8.310 nan 0.000 0.449 342 M N -0.281 119.094 119.600 -0.375 0.000 2.159 342 M HA 0.013 4.498 4.480 0.008 0.000 0.263 342 M C 2.193 178.314 176.300 -0.298 0.000 1.063 342 M CA 1.610 56.628 55.300 -0.469 0.000 1.110 342 M CB -0.314 32.076 32.600 -0.349 0.000 1.374 342 M HN 0.443 nan 8.290 nan 0.000 0.411 343 M N -0.444 119.044 119.600 -0.187 0.000 2.419 343 M HA 0.058 4.542 4.480 0.008 0.000 0.264 343 M C 1.754 177.992 176.300 -0.105 0.000 1.082 343 M CA 1.069 56.291 55.300 -0.129 0.000 1.119 343 M CB -0.601 31.953 32.600 -0.078 0.000 1.398 343 M HN 0.241 nan 8.290 nan 0.000 0.453 344 G N -0.714 108.020 108.800 -0.108 0.000 2.453 344 G HA2 -0.039 3.926 3.960 0.008 0.000 0.215 344 G HA3 -0.039 3.926 3.960 0.008 0.000 0.215 344 G C 1.458 176.312 174.900 -0.077 0.000 1.147 344 G CA 0.262 45.317 45.100 -0.074 0.000 0.802 344 G HN 0.425 nan 8.290 nan 0.000 0.535 345 L N 0.074 121.219 121.223 -0.128 0.000 1.994 345 L HA -0.008 4.337 4.340 0.008 0.000 0.208 345 L C 2.883 179.689 176.870 -0.107 0.000 1.071 345 L CA 0.785 55.553 54.840 -0.119 0.000 0.745 345 L CB -0.392 41.544 42.059 -0.206 0.000 0.892 345 L HN 0.171 nan 8.230 nan 0.000 0.431 346 L N -0.745 120.382 121.223 -0.160 0.000 2.083 346 L HA -0.206 4.138 4.340 0.008 0.000 0.209 346 L C 2.751 179.605 176.870 -0.026 0.000 1.083 346 L CA 1.865 56.628 54.840 -0.129 0.000 0.752 346 L CB -0.815 41.123 42.059 -0.203 0.000 0.899 346 L HN 0.396 nan 8.230 nan 0.000 0.433 347 T N -1.259 113.281 114.554 -0.025 0.000 2.951 347 T HA -0.166 4.189 4.350 0.008 0.000 0.268 347 T C 1.708 176.413 174.700 0.010 0.000 1.073 347 T CA 1.359 63.463 62.100 0.007 0.000 1.134 347 T CB -0.238 68.630 68.868 0.000 0.000 0.884 347 T HN 0.333 nan 8.240 nan 0.000 0.479 348 N N 0.464 119.166 118.700 0.003 0.000 2.106 348 N HA -0.085 4.659 4.740 0.008 0.000 0.188 348 N C 2.104 177.638 175.510 0.040 0.000 1.029 348 N CA 1.563 54.624 53.050 0.018 0.000 0.848 348 N CB -0.338 38.159 38.487 0.017 0.000 1.007 348 N HN 0.444 nan 8.380 nan 0.000 0.423 349 L N 1.407 122.655 121.223 0.043 0.000 2.017 349 L HA -0.042 4.303 4.340 0.008 0.000 0.208 349 L C 2.403 179.321 176.870 0.079 0.000 1.073 349 L CA 2.072 56.952 54.840 0.065 0.000 0.745 349 L CB -0.740 41.358 42.059 0.064 0.000 0.894 349 L HN 0.201 nan 8.230 nan 0.000 0.432 350 A N -0.959 121.911 122.820 0.083 0.000 1.930 350 A HA -0.236 4.088 4.320 0.008 0.000 0.217 350 A C 2.031 179.662 177.584 0.078 0.000 1.175 350 A CA 1.691 53.794 52.037 0.110 0.000 0.627 350 A CB -0.960 18.129 19.000 0.148 0.000 0.815 350 A HN 0.588 nan 8.150 nan 0.000 0.443 351 D N -0.619 119.807 120.400 0.043 0.000 2.104 351 D HA -0.149 4.496 4.640 0.008 0.000 0.194 351 D C 2.196 178.522 176.300 0.044 0.000 0.994 351 D CA 1.417 55.424 54.000 0.013 0.000 0.830 351 D CB -0.090 40.712 40.800 0.004 0.000 0.959 351 D HN 0.406 nan 8.370 nan 0.000 0.452 352 R N 0.000 120.545 120.500 0.074 0.000 2.115 352 R HA -0.042 4.302 4.340 0.008 0.000 0.230 352 R C 2.286 178.702 176.300 0.192 0.000 1.111 352 R CA 1.102 57.276 56.100 0.123 0.000 0.976 352 R CB -0.110 30.270 30.300 0.132 0.000 0.870 352 R HN 0.379 nan 8.270 nan 0.000 0.445 353 E N 0.657 120.944 120.200 0.145 0.000 2.106 353 E HA -0.150 4.205 4.350 0.008 0.000 0.192 353 E C 2.028 178.719 176.600 0.152 0.000 0.984 353 E CA 0.747 57.234 56.400 0.146 0.000 0.806 353 E CB -0.027 29.730 29.700 0.095 0.000 0.750 353 E HN 0.291 nan 8.360 nan 0.000 0.458 354 L N 0.649 121.939 121.223 0.112 0.000 2.042 354 L HA -0.206 4.138 4.340 0.008 0.000 0.210 354 L C 2.438 179.356 176.870 0.081 0.000 1.076 354 L CA 0.876 55.767 54.840 0.084 0.000 0.749 354 L CB -0.326 41.734 42.059 0.001 0.000 0.893 354 L HN 0.070 nan 8.230 nan 0.000 0.432 355 V N -1.107 118.844 119.914 0.061 0.000 2.407 355 V HA -0.309 3.815 4.120 0.008 0.000 0.248 355 V C 2.381 178.462 176.094 -0.022 0.000 1.055 355 V CA 1.598 63.895 62.300 -0.004 0.000 1.049 355 V CB -0.860 30.927 31.823 -0.059 0.000 0.662 355 V HN 0.488 nan 8.190 nan 0.000 0.455 356 H N -1.044 118.068 119.070 0.071 0.000 2.395 356 H HA -0.025 4.536 4.556 0.007 0.000 0.299 356 H C 2.252 177.663 175.328 0.139 0.000 1.070 356 H CA 1.832 57.935 56.048 0.092 0.000 1.356 356 H CB 0.041 29.845 29.762 0.070 0.000 1.401 356 H HN 0.395 nan 8.280 nan 0.000 0.524 357 M N 0.660 120.394 119.600 0.224 0.000 2.117 357 M HA -0.133 4.351 4.480 0.008 0.000 0.262 357 M C 1.988 178.477 176.300 0.315 0.000 1.065 357 M CA 1.367 56.809 55.300 0.237 0.000 1.114 357 M CB -0.083 32.600 32.600 0.138 0.000 1.361 357 M HN 0.093 nan 8.290 nan 0.000 0.408 358 I N 0.811 121.488 120.570 0.178 0.000 2.127 358 I HA -0.373 3.802 4.170 0.008 0.000 0.241 358 I C 2.140 178.314 176.117 0.096 0.000 1.075 358 I CA 1.420 62.792 61.300 0.121 0.000 1.334 358 I CB -0.800 37.250 38.000 0.083 0.000 1.040 358 I HN 0.410 nan 8.210 nan 0.000 0.405 359 N N -0.107 118.655 118.700 0.102 0.000 2.166 359 N HA -0.245 4.499 4.740 0.008 0.000 0.186 359 N C 1.635 177.203 175.510 0.096 0.000 1.019 359 N CA 1.625 54.723 53.050 0.079 0.000 0.856 359 N CB -0.377 38.144 38.487 0.057 0.000 0.993 359 N HN 0.527 nan 8.380 nan 0.000 0.426 360 W N 2.345 123.631 121.300 -0.023 0.000 2.358 360 W HA -0.085 4.579 4.660 0.007 0.000 0.303 360 W C 2.371 178.810 176.519 -0.133 0.000 1.208 360 W CA 1.986 59.304 57.345 -0.046 0.000 1.274 360 W CB -0.403 29.042 29.460 -0.026 0.000 1.138 360 W HN 0.037 nan 8.180 nan 0.000 0.515 361 A N 1.170 123.741 122.820 -0.416 0.000 1.917 361 A HA -0.286 4.039 4.320 0.008 0.000 0.219 361 A C 1.974 179.030 177.584 -0.880 0.000 1.182 361 A CA 2.260 53.615 52.037 -1.137 0.000 0.633 361 A CB -0.893 17.522 19.000 -0.976 0.000 0.819 361 A HN 0.436 nan 8.150 nan 0.000 0.448 362 K N -0.895 119.294 120.400 -0.352 0.000 2.360 362 K HA -0.068 4.256 4.320 0.008 0.000 0.201 362 K C 1.705 178.234 176.600 -0.119 0.000 1.046 362 K CA 1.047 57.302 56.287 -0.054 0.000 0.945 362 K CB -0.091 32.431 32.500 0.036 0.000 0.750 362 K HN 0.426 nan 8.250 nan 0.000 0.464 363 R N 0.516 120.847 120.500 -0.283 0.000 2.334 363 R HA 0.101 4.446 4.340 0.008 0.000 0.216 363 R C -0.056 176.053 176.300 -0.319 0.000 0.905 363 R CA -0.120 55.839 56.100 -0.234 0.000 1.064 363 R CB 0.603 30.805 30.300 -0.164 0.000 1.046 363 R HN -0.120 nan 8.270 nan 0.000 0.508 364 V N 4.195 123.806 119.914 -0.505 0.000 2.415 364 V HA 0.097 4.221 4.120 0.008 0.000 0.267 364 V C -2.121 173.878 176.094 -0.158 0.000 1.042 364 V CA -1.599 60.442 62.300 -0.432 0.000 1.000 364 V CB 0.677 32.106 31.823 -0.656 0.000 1.015 364 V HN -0.022 nan 8.190 nan 0.000 0.478 365 P HA 0.238 nan 4.420 nan 0.000 0.262 365 P C 0.995 178.298 177.300 0.005 0.000 1.199 365 P CA 1.286 64.365 63.100 -0.035 0.000 0.763 365 P CB 0.604 32.282 31.700 -0.036 0.000 0.790 366 G N 2.732 111.570 108.800 0.063 0.000 2.284 366 G HA2 -0.347 3.617 3.960 0.008 0.000 0.216 366 G HA3 -0.347 3.617 3.960 0.008 0.000 0.216 366 G C 0.872 175.871 174.900 0.165 0.000 1.009 366 G CA 0.058 45.241 45.100 0.138 0.000 0.625 366 G HN 0.456 nan 8.290 nan 0.000 0.501 367 F N 1.636 121.566 119.950 -0.033 0.000 2.095 367 F HA 0.075 4.606 4.527 0.007 0.000 0.298 367 F C 2.585 178.378 175.800 -0.012 0.000 1.104 367 F CA 2.658 60.635 58.000 -0.039 0.000 1.232 367 F CB -0.348 38.579 39.000 -0.121 0.000 0.987 367 F HN 0.195 nan 8.300 nan 0.000 0.475 368 V N 0.229 120.189 119.914 0.077 0.000 3.141 368 V HA -0.188 3.936 4.120 0.008 0.000 0.265 368 V C 1.546 177.596 176.094 -0.074 0.000 1.126 368 V CA 2.050 64.346 62.300 -0.006 0.000 1.141 368 V CB -0.671 31.176 31.823 0.041 0.000 0.743 368 V HN 0.325 nan 8.190 nan 0.000 0.492 369 D N -0.078 120.282 120.400 -0.066 0.000 2.224 369 D HA 0.017 4.662 4.640 0.008 0.000 0.205 369 D C 1.055 177.247 176.300 -0.180 0.000 0.965 369 D CA 0.389 54.307 54.000 -0.135 0.000 0.852 369 D CB 0.057 40.735 40.800 -0.204 0.000 0.947 369 D HN 0.375 nan 8.370 nan 0.000 0.494 370 L N 0.567 121.686 121.223 -0.173 0.000 2.479 370 L HA 0.019 4.364 4.340 0.008 0.000 0.270 370 L C 1.130 177.878 176.870 -0.203 0.000 1.236 370 L CA 0.238 54.963 54.840 -0.191 0.000 0.823 370 L CB 0.365 42.261 42.059 -0.271 0.000 1.098 370 L HN -0.139 nan 8.230 nan 0.000 0.500 371 T N 0.706 115.162 114.554 -0.164 0.000 2.897 371 T HA 0.122 4.476 4.350 0.008 0.000 0.294 371 T C 0.962 175.523 174.700 -0.232 0.000 1.004 371 T CA -0.533 61.452 62.100 -0.193 0.000 1.106 371 T CB 0.607 69.377 68.868 -0.163 0.000 0.949 371 T HN 0.507 nan 8.240 nan 0.000 0.520 372 L N 5.124 126.168 121.223 -0.299 0.000 2.085 372 L HA -0.241 4.103 4.340 0.008 0.000 0.218 372 L C 2.077 178.859 176.870 -0.146 0.000 1.080 372 L CA 2.370 57.063 54.840 -0.244 0.000 0.776 372 L CB -0.604 41.293 42.059 -0.270 0.000 0.891 372 L HN 0.932 nan 8.230 nan 0.000 0.437 373 H N -1.642 117.420 119.070 -0.013 0.000 2.423 373 H HA -0.095 4.466 4.556 0.007 0.000 0.297 373 H C 1.719 177.050 175.328 0.006 0.000 1.075 373 H CA 0.850 56.895 56.048 -0.005 0.000 1.342 373 H CB -0.147 29.605 29.762 -0.017 0.000 1.395 373 H HN 0.417 nan 8.280 nan 0.000 0.530 374 D N 0.900 121.357 120.400 0.096 0.000 2.117 374 D HA -0.133 4.512 4.640 0.008 0.000 0.198 374 D C 2.076 178.430 176.300 0.090 0.000 0.982 374 D CA 0.827 54.924 54.000 0.161 0.000 0.828 374 D CB -0.277 40.681 40.800 0.264 0.000 0.967 374 D HN 0.469 nan 8.370 nan 0.000 0.464 375 Q N 0.305 120.048 119.800 -0.096 0.000 2.077 375 Q HA -0.131 4.214 4.340 0.008 0.000 0.206 375 Q C 2.346 178.472 176.000 0.210 0.000 0.989 375 Q CA 1.012 56.723 55.803 -0.154 0.000 0.853 375 Q CB -0.172 28.419 28.738 -0.246 0.000 0.907 375 Q HN 0.150 nan 8.270 nan 0.000 0.418 376 V N 0.144 120.154 119.914 0.161 0.000 2.392 376 V HA -0.288 3.836 4.120 0.008 0.000 0.249 376 V C 2.106 178.307 176.094 0.179 0.000 1.059 376 V CA 2.324 64.728 62.300 0.173 0.000 1.051 376 V CB -0.536 31.374 31.823 0.145 0.000 0.658 376 V HN 0.437 nan 8.190 nan 0.000 0.455 377 H N -0.577 118.514 119.070 0.036 0.000 2.363 377 H HA -0.016 4.545 4.556 0.007 0.000 0.301 377 H C 2.056 177.409 175.328 0.041 0.000 1.074 377 H CA 1.670 57.689 56.048 -0.048 0.000 1.354 377 H CB -0.096 29.507 29.762 -0.265 0.000 1.397 377 H HN 0.306 nan 8.280 nan 0.000 0.516 378 L N -0.252 121.072 121.223 0.169 0.000 2.056 378 L HA -0.142 4.202 4.340 0.008 0.000 0.207 378 L C 2.398 179.400 176.870 0.221 0.000 1.078 378 L CA 0.978 55.943 54.840 0.208 0.000 0.749 378 L CB -0.364 41.944 42.059 0.416 0.000 0.901 378 L HN 0.330 nan 8.230 nan 0.000 0.433 379 L N -0.548 120.850 121.223 0.293 0.000 2.093 379 L HA -0.186 4.158 4.340 0.008 0.000 0.208 379 L C 2.485 179.529 176.870 0.291 0.000 1.085 379 L CA 1.138 56.147 54.840 0.282 0.000 0.755 379 L CB -0.272 41.956 42.059 0.282 0.000 0.904 379 L HN 0.265 nan 8.230 nan 0.000 0.435 380 E N -0.977 119.352 120.200 0.216 0.000 2.150 380 E HA -0.213 4.142 4.350 0.008 0.000 0.193 380 E C 2.269 179.057 176.600 0.314 0.000 0.985 380 E CA 1.331 57.886 56.400 0.258 0.000 0.814 380 E CB -0.031 29.718 29.700 0.081 0.000 0.752 380 E HN 0.559 nan 8.360 nan 0.000 0.466 381 C N 0.113 119.449 119.300 0.059 0.000 2.500 381 C HA 0.035 4.499 4.460 0.008 0.000 0.279 381 C C 2.764 177.835 174.990 0.134 0.000 1.288 381 C CA 0.804 59.855 59.018 0.054 0.000 1.710 381 C CB -0.625 27.030 27.740 -0.141 0.000 2.052 381 C HN 0.488 nan 8.230 nan 0.000 0.488 382 A N 1.372 124.274 122.820 0.136 0.000 2.072 382 A HA -0.063 4.261 4.320 0.008 0.000 0.216 382 A C 2.027 179.654 177.584 0.072 0.000 1.156 382 A CA 0.995 53.088 52.037 0.094 0.000 0.701 382 A CB -0.825 18.262 19.000 0.146 0.000 0.816 382 A HN 0.866 nan 8.150 nan 0.000 0.458 383 W N 0.012 121.353 121.300 0.069 0.000 2.302 383 W HA -0.260 4.405 4.660 0.008 0.000 0.320 383 W C 1.274 177.794 176.519 0.002 0.000 1.241 383 W CA 1.619 58.989 57.345 0.042 0.000 1.264 383 W CB -1.233 28.262 29.460 0.059 0.000 1.154 383 W HN 0.321 nan 8.180 nan 0.000 0.483 384 L N 1.798 122.466 121.223 -0.924 0.000 2.418 384 L HA 0.062 4.407 4.340 0.008 0.000 0.218 384 L C 2.430 179.052 176.870 -0.413 0.000 1.125 384 L CA 1.638 55.958 54.840 -0.867 0.000 0.835 384 L CB -0.650 40.541 42.059 -1.446 0.000 0.953 384 L HN -0.013 nan 8.230 nan 0.000 0.454 385 E N -0.247 119.766 120.200 -0.312 0.000 2.046 385 E HA -0.175 4.179 4.350 0.008 0.000 0.190 385 E C 2.189 178.720 176.600 -0.115 0.000 0.982 385 E CA 1.571 57.864 56.400 -0.179 0.000 0.800 385 E CB -0.128 29.501 29.700 -0.118 0.000 0.756 385 E HN 0.538 nan 8.360 nan 0.000 0.449 386 I N 1.199 121.716 120.570 -0.087 0.000 2.163 386 I HA -0.314 3.860 4.170 0.008 0.000 0.243 386 I C 2.364 178.431 176.117 -0.082 0.000 1.085 386 I CA 1.112 62.353 61.300 -0.099 0.000 1.347 386 I CB -0.302 37.629 38.000 -0.115 0.000 1.044 386 I HN 0.116 nan 8.210 nan 0.000 0.408 387 L N -0.418 120.784 121.223 -0.036 0.000 2.042 387 L HA -0.262 4.083 4.340 0.008 0.000 0.210 387 L C 2.661 179.503 176.870 -0.047 0.000 1.076 387 L CA 1.555 56.390 54.840 -0.009 0.000 0.749 387 L CB -0.508 41.593 42.059 0.071 0.000 0.893 387 L HN 0.271 nan 8.230 nan 0.000 0.432 388 M N -0.698 118.849 119.600 -0.088 0.000 2.086 388 M HA -0.233 4.252 4.480 0.008 0.000 0.261 388 M C 2.344 178.617 176.300 -0.045 0.000 1.067 388 M CA 1.802 57.036 55.300 -0.110 0.000 1.116 388 M CB -0.299 32.207 32.600 -0.157 0.000 1.348 388 M HN 0.161 nan 8.290 nan 0.000 0.407 389 I N 0.080 120.661 120.570 0.017 0.000 2.286 389 I HA -0.180 3.994 4.170 0.008 0.000 0.248 389 I C 2.184 178.476 176.117 0.291 0.000 1.115 389 I CA 1.658 63.061 61.300 0.173 0.000 1.392 389 I CB -0.450 37.645 38.000 0.158 0.000 1.065 389 I HN 0.273 nan 8.210 nan 0.000 0.418 390 G N 0.383 109.295 108.800 0.187 0.000 2.402 390 G HA2 -0.267 3.698 3.960 0.008 0.000 0.216 390 G HA3 -0.267 3.698 3.960 0.008 0.000 0.216 390 G C 1.585 176.534 174.900 0.082 0.000 1.162 390 G CA 0.969 46.201 45.100 0.221 0.000 0.777 390 G HN 0.426 nan 8.290 nan 0.000 0.539 391 L N 0.721 121.913 121.223 -0.053 0.000 1.994 391 L HA 0.009 4.353 4.340 0.008 0.000 0.208 391 L C 2.841 179.592 176.870 -0.198 0.000 1.071 391 L CA 1.558 56.262 54.840 -0.228 0.000 0.745 391 L CB -0.740 41.078 42.059 -0.402 0.000 0.892 391 L HN 0.062 nan 8.230 nan 0.000 0.431 392 V N -0.149 119.702 119.914 -0.105 0.000 2.231 392 V HA -0.357 3.767 4.120 0.008 0.000 0.248 392 V C 2.256 178.396 176.094 0.077 0.000 1.054 392 V CA 2.541 64.809 62.300 -0.053 0.000 1.015 392 V CB -0.974 30.837 31.823 -0.018 0.000 0.638 392 V HN 0.838 nan 8.190 nan 0.000 0.444 393 W N 2.340 123.623 121.300 -0.028 0.000 2.342 393 W HA -0.256 4.408 4.660 0.007 0.000 0.297 393 W C 2.547 178.905 176.519 -0.269 0.000 1.213 393 W CA 2.181 59.391 57.345 -0.226 0.000 1.251 393 W CB -0.156 28.821 29.460 -0.805 0.000 1.136 393 W HN 0.359 nan 8.180 nan 0.000 0.526 394 R N 0.065 120.344 120.500 -0.369 0.000 2.246 394 R HA 0.070 4.415 4.340 0.008 0.000 0.199 394 R C 1.655 177.753 176.300 -0.337 0.000 0.984 394 R CA 1.303 57.115 56.100 -0.481 0.000 1.015 394 R CB -0.815 29.309 30.300 -0.294 0.000 0.930 394 R HN -0.122 nan 8.270 nan 0.000 0.475 395 S N 0.934 116.473 115.700 -0.268 0.000 2.603 395 S HA 0.080 4.555 4.470 0.008 0.000 0.220 395 S C 1.520 176.062 174.600 -0.096 0.000 0.967 395 S CA 0.203 58.286 58.200 -0.194 0.000 0.920 395 S CB -0.040 63.012 63.200 -0.247 0.000 0.773 395 S HN 0.291 nan 8.310 nan 0.000 0.529 396 M N 1.218 120.713 119.600 -0.175 0.000 2.144 396 M HA -0.169 4.315 4.480 0.008 0.000 0.260 396 M C 0.427 176.656 176.300 -0.119 0.000 1.067 396 M CA 1.471 56.685 55.300 -0.144 0.000 1.095 396 M CB -0.152 32.292 32.600 -0.260 0.000 1.365 396 M HN 0.152 nan 8.290 nan 0.000 0.406 397 E N -1.292 118.831 120.200 -0.128 0.000 2.349 397 E HA 0.090 4.444 4.350 0.008 0.000 0.201 397 E C -0.769 175.602 176.600 -0.382 0.000 1.087 397 E CA 0.168 56.435 56.400 -0.222 0.000 1.128 397 E CB -0.224 29.297 29.700 -0.299 0.000 1.188 397 E HN 0.436 nan 8.360 nan 0.000 0.445 398 H N -0.774 118.233 119.070 -0.106 0.000 2.597 398 H HA 0.263 4.824 4.556 0.007 0.000 0.225 398 H C -2.598 172.700 175.328 -0.050 0.000 1.422 398 H CA -2.188 53.816 56.048 -0.074 0.000 1.335 398 H CB 0.379 30.091 29.762 -0.083 0.000 1.783 398 H HN 0.069 nan 8.280 nan 0.000 0.513 399 P HA 0.041 nan 4.420 nan 0.000 0.264 399 P C 1.213 178.545 177.300 0.053 0.000 1.183 399 P CA 1.574 64.685 63.100 0.019 0.000 0.763 399 P CB 0.794 32.492 31.700 -0.004 0.000 0.807 400 G N 1.862 110.702 108.800 0.068 0.000 2.225 400 G HA2 -0.257 3.708 3.960 0.008 0.000 0.254 400 G HA3 -0.257 3.708 3.960 0.008 0.000 0.254 400 G C -0.011 175.009 174.900 0.199 0.000 0.988 400 G CA 0.069 45.240 45.100 0.119 0.000 0.625 400 G HN 0.552 nan 8.290 nan 0.000 0.527 401 K N -0.297 120.187 120.400 0.140 0.000 2.371 401 K HA 0.741 5.065 4.320 0.008 0.000 0.251 401 K C -0.357 176.232 176.600 -0.017 0.000 0.934 401 K CA -0.816 55.561 56.287 0.150 0.000 0.798 401 K CB 2.103 34.684 32.500 0.134 0.000 1.204 401 K HN 0.098 nan 8.250 nan 0.000 0.427 402 L N 3.522 124.691 121.223 -0.089 0.000 2.282 402 L HA 0.413 4.757 4.340 0.008 0.000 0.288 402 L C -0.414 176.276 176.870 -0.299 0.000 1.033 402 L CA -0.736 53.892 54.840 -0.353 0.000 0.807 402 L CB 1.100 42.766 42.059 -0.655 0.000 1.209 402 L HN 0.451 nan 8.230 nan 0.000 0.423 403 L N 3.427 124.411 121.223 -0.400 0.000 2.389 403 L HA 0.209 4.553 4.340 0.008 0.000 0.265 403 L C 0.604 177.275 176.870 -0.332 0.000 1.167 403 L CA -0.137 54.487 54.840 -0.359 0.000 1.045 403 L CB 0.008 41.778 42.059 -0.482 0.000 1.351 403 L HN 0.536 nan 8.230 nan 0.000 0.419 404 F N 2.880 122.718 119.950 -0.186 0.000 2.069 404 F HA -0.089 4.443 4.527 0.007 0.000 0.298 404 F C 1.522 177.223 175.800 -0.165 0.000 1.113 404 F CA 1.513 59.422 58.000 -0.151 0.000 1.214 404 F CB -0.157 38.772 39.000 -0.118 0.000 0.978 404 F HN 0.527 nan 8.300 nan 0.000 0.474 405 A N -1.962 120.846 122.820 -0.020 0.000 2.566 405 A HA 0.522 4.847 4.320 0.008 0.000 0.292 405 A C -2.044 175.403 177.584 -0.228 0.000 1.112 405 A CA -1.199 50.744 52.037 -0.158 0.000 0.707 405 A CB 0.503 19.438 19.000 -0.109 0.000 1.302 405 A HN -0.132 nan 8.150 nan 0.000 0.409 406 P HA -0.158 nan 4.420 nan 0.000 0.217 406 P C 0.612 177.865 177.300 -0.079 0.000 1.148 406 P CA 1.884 64.818 63.100 -0.277 0.000 0.834 406 P CB 0.106 31.521 31.700 -0.474 0.000 0.783 407 N N -1.355 117.344 118.700 -0.003 0.000 2.238 407 N HA 0.114 4.859 4.740 0.008 0.000 0.222 407 N C -0.317 175.090 175.510 -0.171 0.000 1.133 407 N CA -0.026 53.100 53.050 0.128 0.000 0.854 407 N CB -0.031 38.699 38.487 0.404 0.000 1.041 407 N HN 0.083 nan 8.380 nan 0.000 0.510 408 L N 0.475 121.567 121.223 -0.219 0.000 2.563 408 L HA 0.501 4.846 4.340 0.008 0.000 0.259 408 L C -1.844 174.970 176.870 -0.094 0.000 1.034 408 L CA -0.446 54.199 54.840 -0.324 0.000 0.899 408 L CB 1.170 43.077 42.059 -0.253 0.000 1.159 408 L HN 0.052 nan 8.230 nan 0.000 0.456 409 L N 4.090 125.260 121.223 -0.088 0.000 2.294 409 L HA 0.588 4.933 4.340 0.008 0.000 0.283 409 L C -1.135 175.790 176.870 0.092 0.000 1.015 409 L CA -0.411 54.420 54.840 -0.016 0.000 0.831 409 L CB 1.309 43.318 42.059 -0.084 0.000 1.217 409 L HN 0.437 nan 8.230 nan 0.000 0.420 410 L N 3.777 125.145 121.223 0.242 0.000 2.325 410 L HA 0.409 4.753 4.340 0.008 0.000 0.279 410 L C -0.265 176.844 176.870 0.399 0.000 1.054 410 L CA -0.273 54.768 54.840 0.335 0.000 0.804 410 L CB 1.435 43.819 42.059 0.541 0.000 1.200 410 L HN 0.566 nan 8.230 nan 0.000 0.436 411 D N 0.837 121.377 120.400 0.233 0.000 2.326 411 D HA 0.296 4.941 4.640 0.008 0.000 0.251 411 D C 1.017 177.205 176.300 -0.187 0.000 1.023 411 D CA -0.783 53.310 54.000 0.155 0.000 0.966 411 D CB 0.795 41.628 40.800 0.054 0.000 1.156 411 D HN 0.207 nan 8.370 nan 0.000 0.494 412 R N 0.640 120.940 120.500 -0.333 0.000 2.224 412 R HA -0.248 4.097 4.340 0.008 0.000 0.255 412 R C 0.753 176.620 176.300 -0.721 0.000 1.130 412 R CA 1.885 57.502 56.100 -0.804 0.000 0.957 412 R CB -0.664 29.482 30.300 -0.258 0.000 0.907 412 R HN 0.629 nan 8.270 nan 0.000 0.446 413 N N 0.272 118.771 118.700 -0.334 0.000 2.412 413 N HA -0.048 4.697 4.740 0.008 0.000 0.184 413 N C 1.508 176.934 175.510 -0.140 0.000 1.101 413 N CA 0.243 53.170 53.050 -0.205 0.000 0.881 413 N CB 0.173 38.591 38.487 -0.114 0.000 0.969 413 N HN 0.433 nan 8.380 nan 0.000 0.459 414 Q N 0.270 119.995 119.800 -0.125 0.000 2.297 414 Q HA 0.022 4.367 4.340 0.008 0.000 0.204 414 Q C 2.040 178.016 176.000 -0.040 0.000 0.962 414 Q CA 0.665 56.455 55.803 -0.021 0.000 0.879 414 Q CB -0.029 28.753 28.738 0.073 0.000 0.947 414 Q HN 0.332 nan 8.270 nan 0.000 0.462 415 G N 1.339 110.025 108.800 -0.190 0.000 2.442 415 G HA2 -0.312 3.653 3.960 0.008 0.000 0.219 415 G HA3 -0.312 3.653 3.960 0.008 0.000 0.219 415 G C 1.471 176.349 174.900 -0.037 0.000 1.141 415 G CA 0.990 46.027 45.100 -0.105 0.000 0.763 415 G HN 0.145 nan 8.290 nan 0.000 0.554 416 K N 0.288 120.644 120.400 -0.072 0.000 2.360 416 K HA -0.006 4.319 4.320 0.008 0.000 0.201 416 K C 2.236 178.832 176.600 -0.007 0.000 1.046 416 K CA 0.708 56.976 56.287 -0.033 0.000 0.945 416 K CB -0.994 31.479 32.500 -0.045 0.000 0.750 416 K HN 0.307 nan 8.250 nan 0.000 0.464 417 C N -0.336 118.966 119.300 0.003 0.000 2.391 417 C HA -0.080 4.385 4.460 0.008 0.000 0.276 417 C C 0.941 175.934 174.990 0.005 0.000 1.217 417 C CA 0.434 59.459 59.018 0.012 0.000 1.766 417 C CB -0.506 27.249 27.740 0.025 0.000 2.046 417 C HN 0.142 nan 8.230 nan 0.000 0.475 418 V N 1.163 121.082 119.914 0.009 0.000 2.532 418 V HA 0.263 4.388 4.120 0.008 0.000 0.295 418 V C 0.095 176.201 176.094 0.020 0.000 1.041 418 V CA -0.583 61.724 62.300 0.011 0.000 0.926 418 V CB 1.334 33.168 31.823 0.018 0.000 0.992 418 V HN 0.243 nan 8.190 nan 0.000 0.457 419 E N 2.464 122.664 120.200 -0.001 0.000 2.351 419 E HA 0.235 4.590 4.350 0.008 0.000 0.266 419 E C 1.186 177.780 176.600 -0.010 0.000 1.031 419 E CA 1.110 57.496 56.400 -0.023 0.000 0.911 419 E CB 0.778 30.439 29.700 -0.065 0.000 0.986 419 E HN 1.072 nan 8.360 nan 0.000 0.446 420 G N 4.452 113.273 108.800 0.034 0.000 2.155 420 G HA2 -0.351 3.614 3.960 0.008 0.000 0.257 420 G HA3 -0.351 3.614 3.960 0.008 0.000 0.257 420 G C 0.785 175.858 174.900 0.288 0.000 0.983 420 G CA 0.801 45.987 45.100 0.144 0.000 0.676 420 G HN 0.610 nan 8.290 nan 0.000 0.528 421 M N -0.351 119.366 119.600 0.195 0.000 2.288 421 M HA 0.190 4.675 4.480 0.008 0.000 0.266 421 M C 2.350 178.780 176.300 0.215 0.000 1.072 421 M CA 1.955 57.375 55.300 0.200 0.000 1.132 421 M CB -0.054 32.640 32.600 0.156 0.000 1.386 421 M HN 0.309 nan 8.290 nan 0.000 0.432 422 V N 1.212 121.217 119.914 0.152 0.000 2.343 422 V HA -0.268 3.857 4.120 0.008 0.000 0.247 422 V C 1.694 177.899 176.094 0.186 0.000 1.051 422 V CA 2.447 64.826 62.300 0.132 0.000 1.036 422 V CB -0.415 31.420 31.823 0.020 0.000 0.654 422 V HN 0.574 nan 8.190 nan 0.000 0.451 423 E N 0.312 120.603 120.200 0.151 0.000 2.085 423 E HA -0.204 4.151 4.350 0.008 0.000 0.194 423 E C 1.919 178.598 176.600 0.131 0.000 0.994 423 E CA 2.195 58.676 56.400 0.135 0.000 0.801 423 E CB -0.352 29.425 29.700 0.129 0.000 0.743 423 E HN 0.719 nan 8.360 nan 0.000 0.453 424 I N -0.223 120.414 120.570 0.112 0.000 2.163 424 I HA -0.220 3.954 4.170 0.008 0.000 0.240 424 I C 1.980 178.142 176.117 0.075 0.000 1.081 424 I CA 0.713 62.037 61.300 0.040 0.000 1.353 424 I CB -0.336 37.651 38.000 -0.023 0.000 1.054 424 I HN 0.036 nan 8.210 nan 0.000 0.407 425 F N 2.349 122.317 119.950 0.029 0.000 2.053 425 F HA -0.424 4.107 4.527 0.007 0.000 0.295 425 F C 2.354 178.163 175.800 0.016 0.000 1.102 425 F CA 2.335 60.359 58.000 0.041 0.000 1.225 425 F CB -0.520 38.520 39.000 0.065 0.000 0.961 425 F HN 0.199 nan 8.300 nan 0.000 0.495 426 D N -0.287 120.312 120.400 0.331 0.000 2.117 426 D HA -0.226 4.419 4.640 0.008 0.000 0.197 426 D C 2.448 178.814 176.300 0.110 0.000 0.987 426 D CA 1.790 55.918 54.000 0.213 0.000 0.829 426 D CB -0.414 40.482 40.800 0.160 0.000 0.961 426 D HN 0.392 nan 8.370 nan 0.000 0.460 427 M N 0.356 120.011 119.600 0.093 0.000 2.080 427 M HA -0.163 4.322 4.480 0.008 0.000 0.260 427 M C 2.458 178.751 176.300 -0.013 0.000 1.068 427 M CA 1.210 56.569 55.300 0.097 0.000 1.109 427 M CB -0.346 32.272 32.600 0.030 0.000 1.342 427 M HN 0.004 nan 8.290 nan 0.000 0.405 428 L N -0.225 120.917 121.223 -0.135 0.000 2.083 428 L HA -0.218 4.127 4.340 0.008 0.000 0.209 428 L C 2.384 179.140 176.870 -0.191 0.000 1.083 428 L CA 0.970 55.675 54.840 -0.225 0.000 0.752 428 L CB -0.612 41.254 42.059 -0.321 0.000 0.899 428 L HN 0.340 nan 8.230 nan 0.000 0.433 429 L N -0.468 120.677 121.223 -0.129 0.000 2.005 429 L HA -0.207 4.138 4.340 0.008 0.000 0.207 429 L C 2.939 179.783 176.870 -0.043 0.000 1.072 429 L CA 1.273 56.071 54.840 -0.070 0.000 0.744 429 L CB -0.744 41.342 42.059 0.045 0.000 0.895 429 L HN 0.269 nan 8.230 nan 0.000 0.433 430 A N -0.243 122.578 122.820 0.001 0.000 1.927 430 A HA -0.272 4.053 4.320 0.008 0.000 0.220 430 A C 2.287 179.838 177.584 -0.055 0.000 1.185 430 A CA 2.697 54.732 52.037 -0.002 0.000 0.639 430 A CB -1.014 18.010 19.000 0.040 0.000 0.820 430 A HN 0.473 nan 8.150 nan 0.000 0.451 431 T N -1.150 113.355 114.554 -0.082 0.000 2.812 431 T HA -0.074 4.281 4.350 0.008 0.000 0.264 431 T C 2.242 176.653 174.700 -0.481 0.000 1.042 431 T CA 1.408 63.345 62.100 -0.272 0.000 1.140 431 T CB -0.299 68.379 68.868 -0.317 0.000 0.870 431 T HN 0.467 nan 8.240 nan 0.000 0.445 432 S N 0.771 116.295 115.700 -0.294 0.000 2.368 432 S HA -0.109 4.366 4.470 0.008 0.000 0.225 432 S C 2.434 176.993 174.600 -0.068 0.000 1.030 432 S CA 1.299 59.397 58.200 -0.171 0.000 0.999 432 S CB -0.504 62.619 63.200 -0.128 0.000 0.844 432 S HN 0.399 nan 8.310 nan 0.000 0.459 433 S N 0.709 116.369 115.700 -0.067 0.000 2.368 433 S HA -0.083 4.391 4.470 0.008 0.000 0.225 433 S C 1.946 176.547 174.600 0.001 0.000 1.030 433 S CA 1.355 59.541 58.200 -0.023 0.000 0.999 433 S CB -0.361 62.826 63.200 -0.022 0.000 0.844 433 S HN 0.417 nan 8.310 nan 0.000 0.459 434 R N 0.901 121.379 120.500 -0.036 0.000 2.081 434 R HA 0.000 4.345 4.340 0.008 0.000 0.235 434 R C 1.738 178.147 176.300 0.182 0.000 1.131 434 R CA 1.557 57.669 56.100 0.020 0.000 0.960 434 R CB -0.975 29.301 30.300 -0.039 0.000 0.856 434 R HN 0.326 nan 8.270 nan 0.000 0.436 435 F N 0.618 120.594 119.950 0.043 0.000 2.134 435 F HA -0.021 4.511 4.527 0.008 0.000 0.299 435 F C 2.396 178.224 175.800 0.047 0.000 1.097 435 F CA 1.315 59.356 58.000 0.067 0.000 1.264 435 F CB -0.858 38.200 39.000 0.098 0.000 1.001 435 F HN 0.121 nan 8.300 nan 0.000 0.479 436 R N 0.737 121.371 120.500 0.223 0.000 2.073 436 R HA -0.213 4.132 4.340 0.008 0.000 0.234 436 R C 2.293 178.639 176.300 0.077 0.000 1.134 436 R CA 1.967 58.126 56.100 0.099 0.000 0.952 436 R CB -0.381 29.944 30.300 0.043 0.000 0.850 436 R HN 0.389 nan 8.270 nan 0.000 0.433 437 M N -1.067 118.578 119.600 0.075 0.000 2.460 437 M HA -0.048 4.436 4.480 0.008 0.000 0.263 437 M C 1.250 177.588 176.300 0.063 0.000 1.071 437 M CA 1.656 56.988 55.300 0.053 0.000 1.096 437 M CB 0.074 32.697 32.600 0.038 0.000 1.408 437 M HN 0.083 nan 8.290 nan 0.000 0.463 438 M N -0.309 119.349 119.600 0.097 0.000 2.414 438 M HA 0.226 4.711 4.480 0.008 0.000 0.251 438 M C 0.141 176.482 176.300 0.068 0.000 1.116 438 M CA -0.120 55.230 55.300 0.083 0.000 1.056 438 M CB 0.088 32.754 32.600 0.110 0.000 1.388 438 M HN 0.389 nan 8.290 nan 0.000 0.487 439 N N 2.385 121.131 118.700 0.076 0.000 2.681 439 N HA -0.148 4.597 4.740 0.008 0.000 0.259 439 N C -0.893 174.657 175.510 0.067 0.000 1.066 439 N CA 0.144 53.231 53.050 0.061 0.000 0.717 439 N CB -0.956 37.552 38.487 0.035 0.000 0.885 439 N HN 0.317 nan 8.380 nan 0.000 0.547 440 L N 0.754 122.025 121.223 0.080 0.000 2.506 440 L HA 0.135 4.479 4.340 0.008 0.000 0.281 440 L C 0.521 177.478 176.870 0.145 0.000 1.228 440 L CA 0.889 55.745 54.840 0.026 0.000 0.850 440 L CB 0.518 42.481 42.059 -0.160 0.000 1.110 440 L HN 0.246 nan 8.230 nan 0.000 0.496 441 Q N 2.815 122.653 119.800 0.064 0.000 2.309 441 Q HA 0.300 4.644 4.340 0.008 0.000 0.264 441 Q C 0.958 176.959 176.000 0.001 0.000 1.008 441 Q CA 0.197 56.061 55.803 0.101 0.000 0.853 441 Q CB 1.719 30.477 28.738 0.034 0.000 1.314 441 Q HN 0.911 nan 8.270 nan 0.000 0.448 442 G N 1.971 110.844 108.800 0.123 0.000 2.550 442 G HA2 -0.315 3.650 3.960 0.008 0.000 0.222 442 G HA3 -0.315 3.650 3.960 0.008 0.000 0.222 442 G C 0.889 175.733 174.900 -0.094 0.000 1.113 442 G CA 1.177 46.247 45.100 -0.049 0.000 0.748 442 G HN 0.529 nan 8.290 nan 0.000 0.585 443 E N 0.002 120.179 120.200 -0.039 0.000 2.230 443 E HA 0.103 4.458 4.350 0.008 0.000 0.192 443 E C 2.406 178.961 176.600 -0.076 0.000 0.987 443 E CA 0.599 56.976 56.400 -0.038 0.000 0.841 443 E CB 0.007 29.701 29.700 -0.010 0.000 0.783 443 E HN 0.575 nan 8.360 nan 0.000 0.481 444 E N -0.097 120.048 120.200 -0.092 0.000 2.072 444 E HA -0.131 4.224 4.350 0.008 0.000 0.190 444 E C 1.630 178.127 176.600 -0.172 0.000 0.982 444 E CA 0.561 56.896 56.400 -0.108 0.000 0.803 444 E CB -0.166 29.479 29.700 -0.091 0.000 0.755 444 E HN 0.195 nan 8.360 nan 0.000 0.453 445 F N 1.909 121.579 119.950 -0.467 0.000 2.115 445 F HA -0.248 4.283 4.527 0.007 0.000 0.300 445 F C 2.116 177.653 175.800 -0.439 0.000 1.092 445 F CA 1.699 59.309 58.000 -0.650 0.000 1.245 445 F CB -0.434 37.764 39.000 -1.337 0.000 0.995 445 F HN -0.076 nan 8.300 nan 0.000 0.481 446 V N -2.573 116.999 119.914 -0.570 0.000 2.788 446 V HA -0.133 3.991 4.120 0.008 0.000 0.251 446 V C 2.383 178.315 176.094 -0.270 0.000 1.068 446 V CA 1.262 63.253 62.300 -0.515 0.000 1.090 446 V CB -1.635 30.059 31.823 -0.215 0.000 0.710 446 V HN 0.468 nan 8.190 nan 0.000 0.467 447 C N 0.461 119.646 119.300 -0.191 0.000 2.432 447 C HA -0.012 4.453 4.460 0.008 0.000 0.277 447 C C 2.749 177.669 174.990 -0.116 0.000 1.249 447 C CA 1.263 60.217 59.018 -0.106 0.000 1.725 447 C CB -1.152 26.548 27.740 -0.067 0.000 2.028 447 C HN 0.590 nan 8.230 nan 0.000 0.477 448 L N 0.928 122.049 121.223 -0.171 0.000 1.990 448 L HA -0.242 4.103 4.340 0.008 0.000 0.213 448 L C 2.657 179.428 176.870 -0.166 0.000 1.072 448 L CA 2.046 56.802 54.840 -0.140 0.000 0.755 448 L CB -0.777 41.194 42.059 -0.146 0.000 0.889 448 L HN 0.401 nan 8.230 nan 0.000 0.432 449 K N 0.180 120.361 120.400 -0.366 0.000 2.113 449 K HA -0.219 4.105 4.320 0.008 0.000 0.208 449 K C 2.209 178.801 176.600 -0.013 0.000 1.047 449 K CA 1.917 58.001 56.287 -0.338 0.000 0.928 449 K CB -0.067 31.997 32.500 -0.725 0.000 0.716 449 K HN 0.391 nan 8.250 nan 0.000 0.446 450 S N -0.199 115.537 115.700 0.060 0.000 2.470 450 S HA -0.002 4.472 4.470 0.008 0.000 0.225 450 S C 1.923 176.570 174.600 0.079 0.000 1.006 450 S CA 0.403 58.697 58.200 0.157 0.000 0.934 450 S CB -0.331 62.916 63.200 0.078 0.000 0.778 450 S HN 0.320 nan 8.310 nan 0.000 0.517 451 I N 1.535 122.126 120.570 0.036 0.000 2.142 451 I HA -0.151 4.024 4.170 0.008 0.000 0.240 451 I C 2.358 178.519 176.117 0.073 0.000 1.078 451 I CA 1.315 62.644 61.300 0.049 0.000 1.343 451 I CB -0.526 37.493 38.000 0.033 0.000 1.046 451 I HN 0.257 nan 8.210 nan 0.000 0.405 452 I N 0.509 121.113 120.570 0.056 0.000 2.074 452 I HA -0.382 3.793 4.170 0.008 0.000 0.238 452 I C 2.612 178.794 176.117 0.109 0.000 1.037 452 I CA 1.818 63.156 61.300 0.063 0.000 1.301 452 I CB -0.545 37.471 38.000 0.027 0.000 1.016 452 I HN 0.266 nan 8.210 nan 0.000 0.400 453 L N 0.531 121.847 121.223 0.154 0.000 2.012 453 L HA -0.215 4.130 4.340 0.008 0.000 0.210 453 L C 2.258 179.249 176.870 0.202 0.000 1.073 453 L CA 1.934 56.892 54.840 0.196 0.000 0.748 453 L CB -0.430 41.766 42.059 0.228 0.000 0.891 453 L HN 0.171 nan 8.230 nan 0.000 0.431 454 L N -0.588 120.735 121.223 0.167 0.000 2.240 454 L HA -0.083 4.262 4.340 0.008 0.000 0.211 454 L C 2.074 179.043 176.870 0.164 0.000 1.106 454 L CA 1.210 56.149 54.840 0.164 0.000 0.793 454 L CB -0.527 41.590 42.059 0.095 0.000 0.927 454 L HN 0.432 nan 8.230 nan 0.000 0.446 455 N N -0.866 117.928 118.700 0.156 0.000 2.409 455 N HA -0.071 4.674 4.740 0.008 0.000 0.174 455 N C 1.831 177.453 175.510 0.186 0.000 1.037 455 N CA 0.632 53.792 53.050 0.184 0.000 0.898 455 N CB 0.298 38.870 38.487 0.141 0.000 1.010 455 N HN -0.047 nan 8.380 nan 0.000 0.445 456 S N -1.246 114.539 115.700 0.142 0.000 2.382 456 S HA 0.014 4.489 4.470 0.008 0.000 0.228 456 S C 1.455 176.122 174.600 0.112 0.000 1.027 456 S CA 1.265 59.524 58.200 0.097 0.000 0.991 456 S CB -0.293 62.945 63.200 0.064 0.000 0.823 456 S HN 0.556 nan 8.310 nan 0.000 0.469 457 G N 0.009 108.900 108.800 0.152 0.000 3.774 457 G HA2 0.274 4.238 3.960 0.008 0.000 0.287 457 G HA3 0.274 4.238 3.960 0.008 0.000 0.287 457 G C 0.821 175.995 174.900 0.457 0.000 1.030 457 G CA -0.118 45.054 45.100 0.121 0.000 0.824 457 G HN 0.321 nan 8.290 nan 0.000 0.518 458 V N -0.219 120.002 119.914 0.512 0.000 2.548 458 V HA 0.025 4.150 4.120 0.008 0.000 0.249 458 V C 1.717 178.144 176.094 0.554 0.000 1.055 458 V CA 1.206 63.843 62.300 0.561 0.000 1.065 458 V CB -0.379 31.575 31.823 0.217 0.000 0.681 458 V HN 0.558 nan 8.190 nan 0.000 0.462 459 Y N 0.330 120.803 120.300 0.289 0.000 2.461 459 Y HA 0.143 4.697 4.550 0.008 0.000 0.277 459 Y C 1.715 177.745 175.900 0.216 0.000 1.182 459 Y CA 0.376 58.611 58.100 0.226 0.000 1.276 459 Y CB 0.163 38.718 38.460 0.159 0.000 1.087 459 Y HN 0.439 nan 8.280 nan 0.000 0.519 460 T N -3.540 111.264 114.554 0.417 0.000 3.182 460 T HA 0.236 4.590 4.350 0.008 0.000 0.277 460 T C -0.001 174.803 174.700 0.175 0.000 1.013 460 T CA -0.289 61.981 62.100 0.283 0.000 0.900 460 T CB -0.642 68.376 68.868 0.250 0.000 1.098 460 T HN -0.092 nan 8.240 nan 0.000 0.543 473 D N 0.877 121.219 120.400 -0.096 0.000 2.323 473 D HA 0.023 4.667 4.640 0.008 0.000 0.209 473 D C 1.644 177.946 176.300 0.003 0.000 0.973 473 D CA 0.799 54.797 54.000 -0.003 0.000 0.874 473 D CB 0.005 40.816 40.800 0.017 0.000 0.930 473 D HN 0.447 nan 8.370 nan 0.000 0.521 474 H N 0.090 119.085 119.070 -0.124 0.000 2.363 474 H HA -0.001 4.559 4.556 0.008 0.000 0.301 474 H C 1.780 177.040 175.328 -0.114 0.000 1.074 474 H CA 1.026 57.011 56.048 -0.104 0.000 1.354 474 H CB -0.029 29.665 29.762 -0.113 0.000 1.397 474 H HN -0.015 nan 8.280 nan 0.000 0.516 475 I N 0.523 120.935 120.570 -0.262 0.000 2.286 475 I HA -0.246 3.928 4.170 0.008 0.000 0.248 475 I C 1.791 177.746 176.117 -0.271 0.000 1.115 475 I CA 1.568 62.678 61.300 -0.315 0.000 1.392 475 I CB -1.261 36.513 38.000 -0.377 0.000 1.065 475 I HN 0.476 nan 8.210 nan 0.000 0.418 476 H N -0.300 118.698 119.070 -0.121 0.000 2.436 476 H HA 0.044 4.604 4.556 0.007 0.000 0.294 476 H C 2.318 177.596 175.328 -0.084 0.000 1.048 476 H CA 0.607 56.605 56.048 -0.083 0.000 1.353 476 H CB 0.151 29.866 29.762 -0.079 0.000 1.414 476 H HN 0.222 nan 8.280 nan 0.000 0.536 477 R N 0.204 120.697 120.500 -0.011 0.000 2.081 477 R HA -0.098 4.247 4.340 0.008 0.000 0.235 477 R C 2.195 178.443 176.300 -0.086 0.000 1.131 477 R CA 1.375 57.449 56.100 -0.044 0.000 0.960 477 R CB -0.362 29.908 30.300 -0.050 0.000 0.856 477 R HN 0.143 nan 8.270 nan 0.000 0.436 478 V N 1.769 121.575 119.914 -0.181 0.000 2.343 478 V HA -0.220 3.904 4.120 0.008 0.000 0.247 478 V C 2.369 178.425 176.094 -0.064 0.000 1.051 478 V CA 1.622 63.827 62.300 -0.158 0.000 1.036 478 V CB -0.508 31.177 31.823 -0.229 0.000 0.654 478 V HN 0.262 nan 8.190 nan 0.000 0.451 479 L N -0.114 121.091 121.223 -0.031 0.000 2.079 479 L HA -0.215 4.129 4.340 0.008 0.000 0.210 479 L C 2.383 179.270 176.870 0.029 0.000 1.081 479 L CA 1.606 56.460 54.840 0.024 0.000 0.752 479 L CB -0.684 41.426 42.059 0.085 0.000 0.896 479 L HN 0.363 nan 8.230 nan 0.000 0.433 480 D N -0.336 120.078 120.400 0.023 0.000 2.144 480 D HA -0.140 4.505 4.640 0.008 0.000 0.200 480 D C 2.227 178.532 176.300 0.009 0.000 0.978 480 D CA 0.837 54.849 54.000 0.020 0.000 0.833 480 D CB -0.018 40.790 40.800 0.013 0.000 0.961 480 D HN 0.129 nan 8.370 nan 0.000 0.470 481 K N 0.692 121.087 120.400 -0.008 0.000 2.057 481 K HA -0.052 4.272 4.320 0.008 0.000 0.207 481 K C 2.252 178.850 176.600 -0.005 0.000 1.049 481 K CA 0.468 56.747 56.287 -0.014 0.000 0.931 481 K CB -0.284 32.198 32.500 -0.030 0.000 0.714 481 K HN 0.294 nan 8.250 nan 0.000 0.440 482 I N 0.731 121.299 120.570 -0.002 0.000 2.439 482 I HA -0.192 3.982 4.170 0.008 0.000 0.251 482 I C 1.911 178.038 176.117 0.017 0.000 1.139 482 I CA 1.026 62.328 61.300 0.003 0.000 1.438 482 I CB -0.536 37.464 38.000 0.001 0.000 1.085 482 I HN 0.093 nan 8.210 nan 0.000 0.427 483 T N 0.071 114.640 114.554 0.025 0.000 2.821 483 T HA -0.134 4.221 4.350 0.008 0.000 0.267 483 T C 1.464 176.190 174.700 0.043 0.000 1.046 483 T CA 1.281 63.403 62.100 0.036 0.000 1.139 483 T CB -0.257 68.636 68.868 0.041 0.000 0.871 483 T HN 0.280 nan 8.240 nan 0.000 0.454 484 D N 1.150 121.572 120.400 0.037 0.000 2.117 484 D HA -0.061 4.584 4.640 0.008 0.000 0.197 484 D C 2.367 178.706 176.300 0.066 0.000 0.987 484 D CA 1.206 55.231 54.000 0.043 0.000 0.829 484 D CB -0.714 40.098 40.800 0.020 0.000 0.961 484 D HN 0.298 nan 8.370 nan 0.000 0.460 485 T N 1.350 115.935 114.554 0.052 0.000 2.652 485 T HA -0.126 4.229 4.350 0.008 0.000 0.267 485 T C 2.191 176.951 174.700 0.099 0.000 1.039 485 T CA 0.564 62.715 62.100 0.086 0.000 1.153 485 T CB -0.454 68.442 68.868 0.048 0.000 0.863 485 T HN 0.110 nan 8.240 nan 0.000 0.428 486 L N 0.425 121.679 121.223 0.051 0.000 2.012 486 L HA -0.115 4.230 4.340 0.008 0.000 0.210 486 L C 2.461 179.349 176.870 0.030 0.000 1.073 486 L CA 1.178 56.035 54.840 0.028 0.000 0.748 486 L CB -0.389 41.680 42.059 0.017 0.000 0.891 486 L HN 0.283 nan 8.230 nan 0.000 0.431 487 I N -0.926 119.673 120.570 0.049 0.000 2.252 487 I HA -0.310 3.864 4.170 0.008 0.000 0.245 487 I C 2.463 178.611 176.117 0.051 0.000 1.102 487 I CA 1.467 62.790 61.300 0.039 0.000 1.385 487 I CB -1.300 36.731 38.000 0.051 0.000 1.064 487 I HN 0.427 nan 8.210 nan 0.000 0.414 488 H N 1.975 121.040 119.070 -0.008 0.000 2.265 488 H HA -0.212 4.349 4.556 0.007 0.000 0.293 488 H C 2.228 177.549 175.328 -0.011 0.000 1.089 488 H CA 2.132 58.175 56.048 -0.009 0.000 1.244 488 H CB -0.618 29.140 29.762 -0.006 0.000 1.355 488 H HN 0.184 nan 8.280 nan 0.000 0.485 489 L N -0.624 120.475 121.223 -0.207 0.000 2.054 489 L HA -0.320 4.024 4.340 0.008 0.000 0.220 489 L C 2.845 179.623 176.870 -0.153 0.000 1.081 489 L CA 2.277 56.985 54.840 -0.221 0.000 0.780 489 L CB -0.526 41.478 42.059 -0.091 0.000 0.893 489 L HN 0.443 nan 8.230 nan 0.000 0.438 490 M N -1.438 118.108 119.600 -0.090 0.000 2.236 490 M HA -0.074 4.410 4.480 0.008 0.000 0.266 490 M C 2.494 178.748 176.300 -0.076 0.000 1.070 490 M CA 1.386 56.645 55.300 -0.069 0.000 1.137 490 M CB -0.411 32.161 32.600 -0.047 0.000 1.378 490 M HN 0.307 nan 8.290 nan 0.000 0.426 491 A N 0.831 123.604 122.820 -0.078 0.000 1.902 491 A HA -0.180 4.144 4.320 0.008 0.000 0.217 491 A C 2.140 179.677 177.584 -0.078 0.000 1.181 491 A CA 1.770 53.769 52.037 -0.064 0.000 0.623 491 A CB -0.525 18.458 19.000 -0.028 0.000 0.818 491 A HN 0.386 nan 8.150 nan 0.000 0.443 492 K N -0.480 119.836 120.400 -0.140 0.000 2.063 492 K HA -0.075 4.249 4.320 0.008 0.000 0.208 492 K C 1.986 178.532 176.600 -0.091 0.000 1.048 492 K CA 1.152 57.355 56.287 -0.141 0.000 0.928 492 K CB -0.304 32.042 32.500 -0.255 0.000 0.713 492 K HN 0.430 nan 8.250 nan 0.000 0.442 493 A N 0.296 123.064 122.820 -0.087 0.000 2.248 493 A HA 0.063 4.388 4.320 0.008 0.000 0.210 493 A C 1.183 178.743 177.584 -0.041 0.000 1.174 493 A CA 1.044 53.048 52.037 -0.055 0.000 0.750 493 A CB -0.676 18.296 19.000 -0.047 0.000 0.780 493 A HN 0.486 nan 8.150 nan 0.000 0.478 494 G N -1.718 107.056 108.800 -0.045 0.000 2.182 494 G HA2 -0.170 3.795 3.960 0.008 0.000 0.248 494 G HA3 -0.170 3.795 3.960 0.008 0.000 0.248 494 G C -0.212 174.669 174.900 -0.032 0.000 1.042 494 G CA 0.183 45.263 45.100 -0.034 0.000 0.775 494 G HN 0.355 nan 8.290 nan 0.000 0.501 495 L N 1.611 122.810 121.223 -0.040 0.000 2.371 495 L HA 0.565 4.909 4.340 0.008 0.000 0.272 495 L C 1.616 178.457 176.870 -0.048 0.000 1.124 495 L CA 0.500 55.317 54.840 -0.039 0.000 0.816 495 L CB 1.030 43.063 42.059 -0.043 0.000 1.129 495 L HN 0.451 nan 8.230 nan 0.000 0.448 496 T N -0.147 114.382 114.554 -0.042 0.000 2.856 496 T HA 0.089 4.444 4.350 0.008 0.000 0.306 496 T C 1.331 175.982 174.700 -0.082 0.000 1.062 496 T CA -0.625 61.447 62.100 -0.047 0.000 1.083 496 T CB 0.482 69.332 68.868 -0.029 0.000 0.984 496 T HN 0.406 nan 8.240 nan 0.000 0.542 497 L N 1.009 122.172 121.223 -0.100 0.000 2.021 497 L HA -0.156 4.189 4.340 0.008 0.000 0.215 497 L C 2.912 179.642 176.870 -0.233 0.000 1.074 497 L CA 1.936 56.659 54.840 -0.196 0.000 0.760 497 L CB -1.360 40.629 42.059 -0.117 0.000 0.889 497 L HN 0.931 nan 8.230 nan 0.000 0.433 498 Q N -0.947 118.811 119.800 -0.070 0.000 2.084 498 Q HA -0.239 4.106 4.340 0.008 0.000 0.202 498 Q C 2.034 178.034 176.000 0.001 0.000 0.978 498 Q CA 1.981 57.791 55.803 0.011 0.000 0.844 498 Q CB -0.008 28.747 28.738 0.028 0.000 0.898 498 Q HN 0.794 nan 8.270 nan 0.000 0.426 499 Q N -0.985 118.799 119.800 -0.028 0.000 2.378 499 Q HA -0.123 4.221 4.340 0.008 0.000 0.205 499 Q C 1.631 177.614 176.000 -0.029 0.000 0.954 499 Q CA 0.629 56.423 55.803 -0.014 0.000 0.901 499 Q CB -0.051 28.680 28.738 -0.011 0.000 0.981 499 Q HN 0.414 nan 8.270 nan 0.000 0.483 500 Q N 0.198 119.943 119.800 -0.092 0.000 2.046 500 Q HA -0.148 4.197 4.340 0.008 0.000 0.200 500 Q C 1.915 177.888 176.000 -0.046 0.000 0.975 500 Q CA 1.418 57.155 55.803 -0.109 0.000 0.836 500 Q CB -0.029 28.578 28.738 -0.219 0.000 0.896 500 Q HN 0.584 nan 8.270 nan 0.000 0.428 501 H N 0.516 119.592 119.070 0.010 0.000 2.423 501 H HA -0.056 4.504 4.556 0.008 0.000 0.297 501 H C 1.948 177.283 175.328 0.012 0.000 1.075 501 H CA 1.136 57.191 56.048 0.011 0.000 1.342 501 H CB 0.093 29.861 29.762 0.010 0.000 1.395 501 H HN 0.367 nan 8.280 nan 0.000 0.530 502 Q N 0.258 120.135 119.800 0.127 0.000 2.079 502 Q HA -0.093 4.252 4.340 0.008 0.000 0.200 502 Q C 2.445 178.480 176.000 0.059 0.000 0.974 502 Q CA 0.848 56.697 55.803 0.076 0.000 0.840 502 Q CB 0.081 28.851 28.738 0.053 0.000 0.898 502 Q HN 0.284 nan 8.270 nan 0.000 0.430 503 R N 0.512 121.040 120.500 0.047 0.000 2.081 503 R HA -0.153 4.191 4.340 0.008 0.000 0.235 503 R C 2.231 178.559 176.300 0.047 0.000 1.131 503 R CA 0.908 57.032 56.100 0.039 0.000 0.960 503 R CB -0.199 30.113 30.300 0.021 0.000 0.856 503 R HN 0.203 nan 8.270 nan 0.000 0.436 504 L N 0.538 121.794 121.223 0.056 0.000 2.046 504 L HA -0.087 4.257 4.340 0.008 0.000 0.208 504 L C 2.220 179.126 176.870 0.060 0.000 1.077 504 L CA 2.137 57.012 54.840 0.059 0.000 0.747 504 L CB -0.596 41.513 42.059 0.082 0.000 0.896 504 L HN 0.230 nan 8.230 nan 0.000 0.432 505 A N -0.893 121.964 122.820 0.063 0.000 1.851 505 A HA -0.304 4.021 4.320 0.008 0.000 0.216 505 A C 2.184 179.798 177.584 0.050 0.000 1.195 505 A CA 2.019 54.086 52.037 0.050 0.000 0.622 505 A CB -0.805 18.222 19.000 0.045 0.000 0.831 505 A HN 0.627 nan 8.150 nan 0.000 0.444 506 Q N -0.403 119.429 119.800 0.053 0.000 2.112 506 Q HA -0.176 4.169 4.340 0.008 0.000 0.206 506 Q C 2.060 178.111 176.000 0.086 0.000 0.987 506 Q CA 1.812 57.652 55.803 0.061 0.000 0.858 506 Q CB -0.432 28.343 28.738 0.062 0.000 0.905 506 Q HN 0.712 nan 8.270 nan 0.000 0.420 507 L N -0.605 120.668 121.223 0.082 0.000 2.072 507 L HA -0.172 4.173 4.340 0.008 0.000 0.205 507 L C 1.921 178.851 176.870 0.100 0.000 1.079 507 L CA 0.455 55.355 54.840 0.100 0.000 0.752 507 L CB -0.322 41.770 42.059 0.056 0.000 0.906 507 L HN 0.232 nan 8.230 nan 0.000 0.436 508 L N -0.421 120.845 121.223 0.071 0.000 2.201 508 L HA -0.135 4.209 4.340 0.008 0.000 0.212 508 L C 2.273 179.180 176.870 0.062 0.000 1.105 508 L CA 1.533 56.410 54.840 0.063 0.000 0.775 508 L CB -0.794 41.295 42.059 0.050 0.000 0.913 508 L HN 0.207 nan 8.230 nan 0.000 0.440 509 L N -1.397 119.862 121.223 0.060 0.000 2.291 509 L HA -0.156 4.189 4.340 0.008 0.000 0.214 509 L C 2.290 179.198 176.870 0.063 0.000 1.120 509 L CA 0.726 55.593 54.840 0.046 0.000 0.799 509 L CB -0.318 41.758 42.059 0.028 0.000 0.925 509 L HN 0.220 nan 8.230 nan 0.000 0.446 510 I N -0.354 120.276 120.570 0.101 0.000 2.315 510 I HA -0.287 3.888 4.170 0.008 0.000 0.248 510 I C 2.389 178.586 176.117 0.133 0.000 1.117 510 I CA 1.033 62.414 61.300 0.135 0.000 1.404 510 I CB -0.256 37.881 38.000 0.228 0.000 1.071 510 I HN 0.220 nan 8.210 nan 0.000 0.419 511 L N 0.207 121.497 121.223 0.112 0.000 2.043 511 L HA -0.250 4.095 4.340 0.008 0.000 0.212 511 L C 2.695 179.603 176.870 0.062 0.000 1.075 511 L CA 1.505 56.392 54.840 0.079 0.000 0.752 511 L CB -0.800 41.295 42.059 0.060 0.000 0.891 511 L HN 0.274 nan 8.230 nan 0.000 0.432 512 S N -1.754 113.984 115.700 0.063 0.000 2.368 512 S HA -0.250 4.225 4.470 0.008 0.000 0.225 512 S C 1.876 176.546 174.600 0.117 0.000 1.030 512 S CA 1.144 59.381 58.200 0.062 0.000 0.999 512 S CB -0.527 62.697 63.200 0.040 0.000 0.844 512 S HN 0.538 nan 8.310 nan 0.000 0.459 513 H N 0.765 119.833 119.070 -0.003 0.000 2.387 513 H HA -0.012 4.549 4.556 0.007 0.000 0.299 513 H C 1.831 177.167 175.328 0.013 0.000 1.090 513 H CA 1.152 57.195 56.048 -0.009 0.000 1.332 513 H CB 0.031 29.762 29.762 -0.052 0.000 1.386 513 H HN 0.251 nan 8.280 nan 0.000 0.516 514 I N 0.885 121.455 120.570 -0.001 0.000 2.286 514 I HA -0.219 3.956 4.170 0.008 0.000 0.248 514 I C 2.667 178.731 176.117 -0.088 0.000 1.115 514 I CA 0.989 62.232 61.300 -0.094 0.000 1.392 514 I CB -0.893 37.086 38.000 -0.035 0.000 1.065 514 I HN 0.235 nan 8.210 nan 0.000 0.418 515 R N 0.713 121.198 120.500 -0.025 0.000 2.073 515 R HA -0.226 4.119 4.340 0.008 0.000 0.234 515 R C 2.506 178.776 176.300 -0.050 0.000 1.134 515 R CA 1.810 57.886 56.100 -0.039 0.000 0.952 515 R CB -0.841 29.457 30.300 -0.005 0.000 0.850 515 R HN 0.359 nan 8.270 nan 0.000 0.433 516 H N -0.390 118.637 119.070 -0.073 0.000 2.321 516 H HA -0.144 4.415 4.556 0.006 0.000 0.295 516 H C 1.816 177.062 175.328 -0.136 0.000 1.102 516 H CA 2.806 58.814 56.048 -0.066 0.000 1.266 516 H CB -0.070 29.704 29.762 0.019 0.000 1.363 516 H HN 0.219 nan 8.280 nan 0.000 0.492 517 M N -1.080 118.422 119.600 -0.164 0.000 2.254 517 M HA -0.131 4.353 4.480 0.008 0.000 0.265 517 M C 2.651 178.781 176.300 -0.284 0.000 1.066 517 M CA 1.396 56.544 55.300 -0.252 0.000 1.123 517 M CB -0.056 32.360 32.600 -0.306 0.000 1.388 517 M HN 0.371 nan 8.290 nan 0.000 0.425 518 S N 0.936 116.473 115.700 -0.271 0.000 2.368 518 S HA -0.145 4.329 4.470 0.008 0.000 0.224 518 S C 1.648 176.041 174.600 -0.345 0.000 1.029 518 S CA 1.539 59.542 58.200 -0.327 0.000 0.988 518 S CB -0.318 62.691 63.200 -0.319 0.000 0.838 518 S HN 0.416 nan 8.310 nan 0.000 0.462 519 N N 1.510 120.034 118.700 -0.294 0.000 2.104 519 N HA -0.033 4.711 4.740 0.008 0.000 0.190 519 N C 1.671 177.014 175.510 -0.279 0.000 1.024 519 N CA 1.230 54.121 53.050 -0.265 0.000 0.853 519 N CB -0.447 37.904 38.487 -0.226 0.000 1.008 519 N HN 0.337 nan 8.380 nan 0.000 0.424 520 K N 0.354 120.539 120.400 -0.358 0.000 2.031 520 K HA 0.102 4.427 4.320 0.008 0.000 0.205 520 K C 1.975 178.304 176.600 -0.453 0.000 1.049 520 K CA 1.018 57.066 56.287 -0.399 0.000 0.939 520 K CB -0.991 31.246 32.500 -0.439 0.000 0.717 520 K HN 0.227 nan 8.250 nan 0.000 0.438 521 G N 0.316 108.896 108.800 -0.367 0.000 2.432 521 G HA2 -0.268 3.697 3.960 0.008 0.000 0.219 521 G HA3 -0.268 3.697 3.960 0.008 0.000 0.219 521 G C 1.580 176.378 174.900 -0.170 0.000 1.135 521 G CA 1.055 45.989 45.100 -0.276 0.000 0.767 521 G HN 0.214 nan 8.290 nan 0.000 0.550 522 M N 1.243 120.711 119.600 -0.220 0.000 2.086 522 M HA -0.048 4.437 4.480 0.008 0.000 0.261 522 M C 2.523 178.829 176.300 0.009 0.000 1.067 522 M CA 2.196 57.401 55.300 -0.158 0.000 1.116 522 M CB -0.353 32.069 32.600 -0.298 0.000 1.348 522 M HN 0.533 nan 8.290 nan 0.000 0.407 523 E N -2.039 118.171 120.200 0.017 0.000 2.208 523 E HA -0.211 4.144 4.350 0.008 0.000 0.193 523 E C 1.683 178.456 176.600 0.289 0.000 0.988 523 E CA 1.441 57.933 56.400 0.153 0.000 0.828 523 E CB -0.639 29.136 29.700 0.125 0.000 0.763 523 E HN 0.718 nan 8.360 nan 0.000 0.478 524 H N -0.230 118.865 119.070 0.042 0.000 2.403 524 H HA -0.011 4.549 4.556 0.007 0.000 0.298 524 H C 1.893 177.256 175.328 0.057 0.000 1.059 524 H CA 0.417 56.491 56.048 0.042 0.000 1.363 524 H CB 0.293 30.067 29.762 0.019 0.000 1.410 524 H HN 0.131 nan 8.280 nan 0.000 0.528 525 L N 0.532 121.876 121.223 0.201 0.000 2.081 525 L HA -0.256 4.089 4.340 0.008 0.000 0.212 525 L C 2.191 179.170 176.870 0.183 0.000 1.080 525 L CA 1.605 56.546 54.840 0.168 0.000 0.754 525 L CB -1.220 40.951 42.059 0.187 0.000 0.893 525 L HN 0.333 nan 8.230 nan 0.000 0.433 526 Y N -0.449 119.901 120.300 0.082 0.000 2.200 526 Y HA -0.264 4.290 4.550 0.008 0.000 0.290 526 Y C 2.939 178.868 175.900 0.049 0.000 1.137 526 Y CA 1.778 59.919 58.100 0.068 0.000 1.163 526 Y CB 0.073 38.573 38.460 0.067 0.000 0.988 526 Y HN 0.269 nan 8.280 nan 0.000 0.518 527 S N -0.317 115.409 115.700 0.043 0.000 2.423 527 S HA -0.228 4.247 4.470 0.008 0.000 0.231 527 S C 1.950 176.498 174.600 -0.087 0.000 1.014 527 S CA 1.305 59.468 58.200 -0.062 0.000 0.965 527 S CB -0.379 62.812 63.200 -0.016 0.000 0.785 527 S HN 0.553 nan 8.310 nan 0.000 0.495 528 M N 1.937 121.514 119.600 -0.037 0.000 2.117 528 M HA 0.063 4.547 4.480 0.008 0.000 0.262 528 M C 2.100 178.361 176.300 -0.064 0.000 1.065 528 M CA 1.641 56.921 55.300 -0.034 0.000 1.114 528 M CB -0.446 32.159 32.600 0.009 0.000 1.361 528 M HN 0.372 nan 8.290 nan 0.000 0.408 529 K N -0.956 119.388 120.400 -0.093 0.000 2.209 529 K HA -0.158 4.167 4.320 0.008 0.000 0.204 529 K C 1.690 178.200 176.600 -0.149 0.000 1.048 529 K CA 1.533 57.753 56.287 -0.112 0.000 0.940 529 K CB -0.128 32.291 32.500 -0.135 0.000 0.729 529 K HN 0.440 nan 8.250 nan 0.000 0.451 530 C N 0.558 119.737 119.300 -0.201 0.000 2.587 530 C HA 0.029 4.493 4.460 0.008 0.000 0.282 530 C C 2.417 177.349 174.990 -0.096 0.000 1.277 530 C CA 0.440 59.361 59.018 -0.162 0.000 1.702 530 C CB -0.673 26.954 27.740 -0.189 0.000 2.113 530 C HN 0.551 nan 8.230 nan 0.000 0.490 531 K N 0.730 121.079 120.400 -0.084 0.000 2.044 531 K HA -0.252 4.072 4.320 0.008 0.000 0.224 531 K C 0.782 177.353 176.600 -0.048 0.000 1.056 531 K CA 2.298 58.551 56.287 -0.058 0.000 0.962 531 K CB -0.315 32.155 32.500 -0.051 0.000 0.730 531 K HN 0.557 nan 8.250 nan 0.000 0.453 535 P HA 0.425 nan 4.420 nan 0.000 0.280 535 P C -0.902 176.391 177.300 -0.013 0.000 1.244 535 P CA -0.207 62.884 63.100 -0.015 0.000 0.784 535 P CB 0.859 32.551 31.700 -0.013 0.000 0.913 536 L N 1.280 122.496 121.223 -0.010 0.000 2.399 536 L HA 0.295 4.640 4.340 0.008 0.000 0.265 536 L C 1.308 178.168 176.870 -0.015 0.000 1.089 536 L CA -0.665 54.169 54.840 -0.009 0.000 0.802 536 L CB 1.228 43.288 42.059 0.000 0.000 1.180 536 L HN 0.480 nan 8.230 nan 0.000 0.454 537 S N 0.197 115.883 115.700 -0.023 0.000 2.584 537 S HA -0.027 4.448 4.470 0.008 0.000 0.270 537 S C 0.848 175.427 174.600 -0.036 0.000 1.346 537 S CA -0.448 57.735 58.200 -0.028 0.000 1.018 537 S CB 0.619 63.797 63.200 -0.036 0.000 0.899 537 S HN 0.607 nan 8.310 nan 0.000 0.542 538 D N 1.587 121.969 120.400 -0.031 0.000 2.117 538 D HA -0.108 4.536 4.640 0.008 0.000 0.197 538 D C 1.777 178.046 176.300 -0.051 0.000 0.987 538 D CA 1.080 55.061 54.000 -0.031 0.000 0.829 538 D CB -0.377 40.410 40.800 -0.021 0.000 0.961 538 D HN 0.487 nan 8.370 nan 0.000 0.460 539 L N 0.476 121.659 121.223 -0.066 0.000 2.083 539 L HA -0.081 4.264 4.340 0.008 0.000 0.209 539 L C 2.043 178.809 176.870 -0.175 0.000 1.083 539 L CA 1.354 56.132 54.840 -0.102 0.000 0.752 539 L CB -0.466 41.536 42.059 -0.094 0.000 0.899 539 L HN -0.008 nan 8.230 nan 0.000 0.433 540 L N -1.473 119.649 121.223 -0.168 0.000 2.179 540 L HA -0.124 4.221 4.340 0.008 0.000 0.208 540 L C 2.411 179.191 176.870 -0.150 0.000 1.096 540 L CA 0.709 55.405 54.840 -0.239 0.000 0.779 540 L CB -0.247 41.718 42.059 -0.156 0.000 0.922 540 L HN 0.304 nan 8.230 nan 0.000 0.443 541 L N -0.633 120.549 121.223 -0.068 0.000 2.056 541 L HA -0.205 4.140 4.340 0.008 0.000 0.207 541 L C 2.521 179.391 176.870 -0.001 0.000 1.078 541 L CA 1.293 56.130 54.840 -0.006 0.000 0.749 541 L CB -0.430 41.633 42.059 0.007 0.000 0.901 541 L HN 0.294 nan 8.230 nan 0.000 0.433 542 E N -0.330 119.846 120.200 -0.041 0.000 2.051 542 E HA -0.223 4.132 4.350 0.008 0.000 0.192 542 E C 2.270 178.850 176.600 -0.033 0.000 0.991 542 E CA 1.115 57.498 56.400 -0.028 0.000 0.799 542 E CB -0.132 29.544 29.700 -0.040 0.000 0.748 542 E HN 0.373 nan 8.360 nan 0.000 0.449 543 M N 0.407 119.915 119.600 -0.154 0.000 2.202 543 M HA -0.136 4.348 4.480 0.008 0.000 0.262 543 M C 2.372 178.756 176.300 0.140 0.000 1.063 543 M CA 1.024 56.185 55.300 -0.232 0.000 1.097 543 M CB -0.781 31.207 32.600 -1.021 0.000 1.382 543 M HN 0.135 nan 8.290 nan 0.000 0.413 544 L N 0.369 121.676 121.223 0.140 0.000 2.209 544 L HA -0.028 4.317 4.340 0.008 0.000 0.207 544 L C 1.289 178.319 176.870 0.266 0.000 1.094 544 L CA 1.675 56.707 54.840 0.320 0.000 0.790 544 L CB -0.572 41.647 42.059 0.267 0.000 0.932 544 L HN 0.104 nan 8.230 nan 0.000 0.447 545 D N -0.297 120.205 120.400 0.171 0.000 2.363 545 D HA 0.043 4.687 4.640 0.008 0.000 0.220 545 D C 2.064 178.417 176.300 0.088 0.000 0.994 545 D CA 0.933 55.008 54.000 0.126 0.000 0.890 545 D CB 0.157 41.016 40.800 0.098 0.000 0.906 545 D HN 0.431 nan 8.370 nan 0.000 0.530 546 A N -0.382 122.509 122.820 0.118 0.000 2.119 546 A HA -0.105 4.219 4.320 0.008 0.000 0.216 546 A C 1.386 178.926 177.584 -0.074 0.000 1.152 546 A CA 0.796 52.848 52.037 0.025 0.000 0.708 546 A CB -0.325 18.684 19.000 0.015 0.000 0.805 546 A HN 0.333 nan 8.150 nan 0.000 0.460 547 H N -1.832 117.254 119.070 0.027 0.000 2.594 547 H HA 0.184 4.744 4.556 0.007 0.000 0.279 547 H C 0.757 176.024 175.328 -0.102 0.000 1.042 547 H CA -0.138 55.899 56.048 -0.018 0.000 1.177 547 H CB 0.474 30.239 29.762 0.004 0.000 1.524 547 H HN 0.256 nan 8.280 nan 0.000 0.537 548 R N 0.000 120.474 120.500 -0.043 0.000 2.786 548 R HA 0.000 4.345 4.340 0.008 0.000 0.208 548 R CA 0.000 56.003 56.100 -0.161 0.000 0.921 548 R CB 0.000 30.144 30.300 -0.260 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535