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 1nby_1_B DATA FIRST_RESID 301 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDYWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI 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 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.633 176.600 0.056 0.000 1.382 301 E CA 0.000 56.426 56.400 0.044 0.000 0.976 301 E CB 0.000 29.721 29.700 0.036 0.000 0.812 302 V N 2.603 122.562 119.914 0.075 0.000 2.508 302 V HA 0.260 4.380 4.120 0.000 0.000 0.281 302 V C 0.094 176.244 176.094 0.093 0.000 1.041 302 V CA 0.509 62.869 62.300 0.101 0.000 1.016 302 V CB 1.177 33.094 31.823 0.157 0.000 0.984 302 V HN 0.176 nan 8.190 nan 0.000 0.478 303 Q N 4.588 124.427 119.800 0.066 0.000 2.397 303 Q HA 0.724 5.064 4.340 0.000 0.000 0.275 303 Q C -1.380 174.629 176.000 0.015 0.000 1.090 303 Q CA -0.786 55.049 55.803 0.053 0.000 0.809 303 Q CB 3.107 31.868 28.738 0.037 0.000 1.362 303 Q HN 0.573 nan 8.270 nan 0.000 0.431 304 L N 1.349 122.583 121.223 0.017 0.000 2.354 304 L HA 0.638 4.978 4.340 0.000 0.000 0.264 304 L C -0.874 175.976 176.870 -0.033 0.000 1.008 304 L CA -0.878 53.933 54.840 -0.049 0.000 0.819 304 L CB 2.258 44.291 42.059 -0.044 0.000 1.339 304 L HN 0.581 nan 8.230 nan 0.000 0.420 305 Q N 1.359 121.109 119.800 -0.082 0.000 2.281 305 Q HA 0.370 4.710 4.340 0.000 0.000 0.263 305 Q C -1.703 174.264 176.000 -0.056 0.000 0.989 305 Q CA -0.549 55.231 55.803 -0.039 0.000 0.852 305 Q CB 2.176 30.898 28.738 -0.027 0.000 1.337 305 Q HN 0.492 nan 8.270 nan 0.000 0.418 306 E N 1.167 121.368 120.200 0.003 0.000 2.313 306 E HA 0.716 5.066 4.350 0.000 0.000 0.272 306 E C -1.008 175.615 176.600 0.039 0.000 1.038 306 E CA -0.238 56.198 56.400 0.060 0.000 0.863 306 E CB 1.645 31.434 29.700 0.149 0.000 1.060 306 E HN 0.595 nan 8.360 nan 0.000 0.402 307 S N 0.253 115.979 115.700 0.044 0.000 2.537 307 S HA 0.912 5.382 4.470 0.000 0.000 0.270 307 S C -0.197 174.405 174.600 0.003 0.000 1.142 307 S CA -0.427 57.782 58.200 0.015 0.000 0.870 307 S CB 1.867 65.073 63.200 0.009 0.000 1.112 307 S HN 0.891 nan 8.310 nan 0.000 0.466 308 G N 0.818 109.607 108.800 -0.020 0.000 2.356 308 G HA2 0.465 4.425 3.960 0.000 0.000 0.300 308 G HA3 0.465 4.425 3.960 0.000 0.000 0.300 308 G C -3.498 171.369 174.900 -0.055 0.000 1.331 308 G CA -0.828 44.247 45.100 -0.042 0.000 0.905 308 G HN 0.747 nan 8.290 nan 0.000 0.587 309 P HA 0.203 nan 4.420 nan 0.000 0.264 309 P C 1.001 178.264 177.300 -0.061 0.000 1.183 309 P CA 0.541 63.608 63.100 -0.054 0.000 0.763 309 P CB 0.969 32.636 31.700 -0.056 0.000 0.807 310 S N 2.024 117.701 115.700 -0.039 0.000 2.524 310 S HA 0.127 4.597 4.470 0.000 0.000 0.216 310 S C 0.348 174.944 174.600 -0.006 0.000 0.987 310 S CA -0.052 58.129 58.200 -0.032 0.000 0.909 310 S CB -0.158 63.022 63.200 -0.034 0.000 0.781 310 S HN 0.324 nan 8.310 nan 0.000 0.521 311 L N 1.632 122.860 121.223 0.008 0.000 2.410 311 L HA 0.746 5.086 4.340 0.000 0.000 0.270 311 L C -1.450 175.443 176.870 0.038 0.000 0.983 311 L CA -0.708 54.167 54.840 0.059 0.000 0.822 311 L CB 2.194 44.319 42.059 0.110 0.000 1.285 311 L HN 0.031 nan 8.230 nan 0.000 0.409 312 V N 4.338 124.279 119.914 0.044 0.000 2.709 312 V HA 0.510 4.630 4.120 0.000 0.000 0.308 312 V C -0.291 175.821 176.094 0.031 0.000 1.062 312 V CA -0.976 61.332 62.300 0.014 0.000 0.901 312 V CB 2.029 33.838 31.823 -0.024 0.000 1.003 312 V HN 0.675 nan 8.190 nan 0.000 0.425 313 K N 3.973 124.382 120.400 0.014 0.000 2.185 313 K HA 0.419 4.739 4.320 0.000 0.000 0.271 313 K C -2.604 173.995 176.600 -0.002 0.000 1.013 313 K CA -1.591 54.699 56.287 0.006 0.000 0.943 313 K CB 0.818 33.316 32.500 -0.004 0.000 0.998 313 K HN 0.366 nan 8.250 nan 0.000 0.468 314 P HA -0.140 nan 4.420 nan 0.000 0.264 314 P C 0.151 177.444 177.300 -0.011 0.000 1.183 314 P CA 0.767 63.863 63.100 -0.007 0.000 0.763 314 P CB 0.657 32.349 31.700 -0.014 0.000 0.807 315 S N 0.040 115.734 115.700 -0.010 0.000 2.427 315 S HA -0.184 4.286 4.470 0.000 0.000 0.253 315 S C 0.489 175.079 174.600 -0.018 0.000 1.246 315 S CA 0.638 58.830 58.200 -0.013 0.000 1.421 315 S CB -1.739 61.452 63.200 -0.015 0.000 1.769 315 S HN 0.471 nan 8.310 nan 0.000 0.620 316 Q N 1.608 121.396 119.800 -0.020 0.000 2.222 316 Q HA 0.607 4.947 4.340 0.000 0.000 0.211 316 Q C 0.003 175.981 176.000 -0.037 0.000 1.013 316 Q CA 0.238 56.025 55.803 -0.027 0.000 0.993 316 Q CB 0.553 29.276 28.738 -0.025 0.000 1.151 316 Q HN 0.531 nan 8.270 nan 0.000 0.544 317 T N 1.282 115.806 114.554 -0.049 0.000 2.799 317 T HA 0.465 4.815 4.350 0.000 0.000 0.286 317 T C -0.136 174.509 174.700 -0.092 0.000 0.973 317 T CA -0.529 61.529 62.100 -0.069 0.000 1.035 317 T CB 0.461 69.286 68.868 -0.071 0.000 0.932 317 T HN 0.327 nan 8.240 nan 0.000 0.469 318 L N 2.905 124.053 121.223 -0.124 0.000 2.275 318 L HA 0.594 4.934 4.340 0.000 0.000 0.288 318 L C -0.493 176.245 176.870 -0.220 0.000 1.046 318 L CA -0.111 54.617 54.840 -0.186 0.000 0.805 318 L CB 0.821 42.733 42.059 -0.244 0.000 1.193 318 L HN 0.574 nan 8.230 nan 0.000 0.426 319 S N 6.191 121.762 115.700 -0.214 0.000 2.561 319 S HA 0.681 5.151 4.470 0.000 0.000 0.303 319 S C -0.750 173.719 174.600 -0.218 0.000 1.110 319 S CA -0.556 57.524 58.200 -0.200 0.000 1.034 319 S CB 1.588 64.710 63.200 -0.129 0.000 1.010 319 S HN 0.513 nan 8.310 nan 0.000 0.482 320 L N 1.975 123.037 121.223 -0.269 0.000 2.388 320 L HA 0.654 4.994 4.340 0.000 0.000 0.264 320 L C -0.408 176.462 176.870 -0.000 0.000 0.998 320 L CA -0.621 54.089 54.840 -0.217 0.000 0.817 320 L CB 2.607 44.397 42.059 -0.447 0.000 1.338 320 L HN 0.501 nan 8.230 nan 0.000 0.414 321 T N 0.415 115.046 114.554 0.128 0.000 2.856 321 T HA 0.314 4.664 4.350 0.000 0.000 0.283 321 T C -1.093 173.636 174.700 0.049 0.000 1.008 321 T CA -0.335 61.858 62.100 0.155 0.000 0.997 321 T CB 1.647 70.615 68.868 0.166 0.000 0.992 321 T HN 0.590 nan 8.240 nan 0.000 0.454 322 c N 3.411 121.858 118.600 -0.255 0.000 2.301 322 c HA 0.667 5.237 4.570 0.000 0.000 0.323 322 c C 0.170 173.968 174.090 -0.487 0.000 1.265 322 c CA -0.469 55.553 56.329 -0.512 0.000 1.503 322 c CB -0.703 41.005 42.510 -1.337 0.000 2.195 322 c HN 0.872 nan 8.230 nan 0.000 0.477 323 S N 4.261 119.787 115.700 -0.290 0.000 2.452 323 S HA 0.488 4.958 4.470 0.000 0.000 0.284 323 S C -0.242 174.220 174.600 -0.231 0.000 1.171 323 S CA -0.428 57.638 58.200 -0.223 0.000 1.064 323 S CB 1.148 64.275 63.200 -0.121 0.000 0.967 323 S HN 0.678 nan 8.310 nan 0.000 0.484 324 V N 4.270 124.031 119.914 -0.254 0.000 2.394 324 V HA 0.615 4.735 4.120 0.000 0.000 0.282 324 V C 0.460 176.479 176.094 -0.124 0.000 1.031 324 V CA -0.607 61.539 62.300 -0.257 0.000 0.881 324 V CB 1.278 32.836 31.823 -0.441 0.000 0.982 324 V HN 1.000 nan 8.190 nan 0.000 0.451 325 T N 0.598 115.113 114.554 -0.065 0.000 2.906 325 T HA 0.750 5.100 4.350 0.000 0.000 0.295 325 T C 0.698 175.408 174.700 0.016 0.000 1.061 325 T CA 0.128 62.216 62.100 -0.020 0.000 1.000 325 T CB 1.914 70.773 68.868 -0.014 0.000 1.103 325 T HN 1.508 nan 8.240 nan 0.000 0.486 326 G N 1.168 109.984 108.800 0.026 0.000 2.308 326 G HA2 -0.122 3.838 3.960 0.000 0.000 0.221 326 G HA3 -0.122 3.838 3.960 0.000 0.000 0.221 326 G C -0.237 174.699 174.900 0.059 0.000 1.032 326 G CA 0.394 45.520 45.100 0.043 0.000 0.623 326 G HN 1.044 nan 8.290 nan 0.000 0.506 327 D N -0.681 119.765 120.400 0.077 0.000 2.615 327 D HA 0.602 5.242 4.640 0.000 0.000 0.267 327 D C -0.038 176.331 176.300 0.113 0.000 1.236 327 D CA 0.510 54.573 54.000 0.105 0.000 0.839 327 D CB 1.401 42.292 40.800 0.152 0.000 1.380 327 D HN 0.322 nan 8.370 nan 0.000 0.433 328 S N -0.071 115.707 115.700 0.129 0.000 2.585 328 S HA 0.106 4.576 4.470 0.000 0.000 0.273 328 S C 1.190 175.920 174.600 0.217 0.000 1.339 328 S CA -0.285 57.993 58.200 0.129 0.000 1.028 328 S CB 1.050 64.320 63.200 0.116 0.000 0.906 328 S HN 0.309 nan 8.310 nan 0.000 0.528 329 V N 3.934 123.935 119.914 0.145 0.000 3.141 329 V HA -0.020 4.100 4.120 0.000 0.000 0.265 329 V C 1.974 178.336 176.094 0.446 0.000 1.126 329 V CA 2.245 64.652 62.300 0.178 0.000 1.141 329 V CB -0.895 30.913 31.823 -0.026 0.000 0.743 329 V HN 1.079 nan 8.190 nan 0.000 0.492 330 T N -2.713 112.012 114.554 0.285 0.000 3.144 330 T HA 0.044 4.394 4.350 0.000 0.000 0.249 330 T C 1.413 176.242 174.700 0.215 0.000 1.089 330 T CA 0.671 62.918 62.100 0.245 0.000 0.989 330 T CB -0.075 68.890 68.868 0.161 0.000 0.992 330 T HN 0.622 nan 8.240 nan 0.000 0.540 331 S N -0.273 115.575 115.700 0.247 0.000 2.605 331 S HA 0.301 4.771 4.470 0.000 0.000 0.217 331 S C -0.063 174.546 174.600 0.014 0.000 0.958 331 S CA -0.499 57.781 58.200 0.133 0.000 0.919 331 S CB -0.042 63.243 63.200 0.142 0.000 0.780 331 S HN 0.469 nan 8.310 nan 0.000 0.507 332 D N -1.016 119.348 120.400 -0.060 0.000 2.738 332 D HA 0.328 4.968 4.640 0.000 0.000 0.308 332 D C -1.931 174.030 176.300 -0.566 0.000 1.311 332 D CA -0.549 53.162 54.000 -0.482 0.000 0.799 332 D CB 0.681 40.887 40.800 -0.989 0.000 1.332 332 D HN -0.027 nan 8.370 nan 0.000 0.441 333 Y N -0.018 119.767 120.300 -0.857 0.000 2.334 333 Y HA 0.532 5.082 4.550 0.000 0.000 0.328 333 Y C -0.123 175.275 175.900 -0.835 0.000 1.130 333 Y CA -0.898 56.837 58.100 -0.608 0.000 1.163 333 Y CB 0.850 39.012 38.460 -0.496 0.000 1.207 333 Y HN 0.179 nan 8.280 nan 0.000 0.471 334 W N 0.598 121.886 121.300 -0.020 0.000 2.736 334 W HA 0.696 5.356 4.660 0.000 0.000 0.335 334 W C -0.562 175.875 176.519 -0.137 0.000 1.059 334 W CA -0.509 56.631 57.345 -0.342 0.000 1.226 334 W CB 1.949 30.637 29.460 -1.287 0.000 1.416 334 W HN 0.280 nan 8.180 nan 0.000 0.505 335 S N 0.379 116.174 115.700 0.158 0.000 2.671 335 S HA 0.601 5.071 4.470 0.000 0.000 0.299 335 S C -1.877 172.691 174.600 -0.054 0.000 1.116 335 S CA -0.864 57.449 58.200 0.188 0.000 0.912 335 S CB 1.507 64.790 63.200 0.140 0.000 1.130 335 S HN 0.438 nan 8.310 nan 0.000 0.501 336 W N 1.026 122.434 121.300 0.180 0.000 2.683 336 W HA 0.703 5.363 4.660 0.000 0.000 0.329 336 W C -0.941 175.542 176.519 -0.059 0.000 1.037 336 W CA -0.344 57.077 57.345 0.125 0.000 1.232 336 W CB 0.958 30.556 29.460 0.230 0.000 1.390 336 W HN 0.339 nan 8.180 nan 0.000 0.465 337 I N 4.214 124.883 120.570 0.165 0.000 2.582 337 I HA 0.536 4.706 4.170 0.000 0.000 0.292 337 I C -0.239 175.971 176.117 0.155 0.000 1.066 337 I CA -1.361 59.964 61.300 0.043 0.000 1.053 337 I CB 2.047 40.024 38.000 -0.039 0.000 1.241 337 I HN 0.415 nan 8.210 nan 0.000 0.421 338 R N 4.244 124.695 120.500 -0.081 0.000 2.807 338 R HA 0.676 5.017 4.340 0.000 0.000 0.276 338 R C -1.265 174.812 176.300 -0.373 0.000 0.979 338 R CA -1.097 54.771 56.100 -0.386 0.000 0.928 338 R CB 2.349 32.031 30.300 -1.030 0.000 1.191 338 R HN 0.429 nan 8.270 nan 0.000 0.471 339 K N 2.788 122.988 120.400 -0.332 0.000 2.450 339 K HA 0.295 4.615 4.320 0.000 0.000 0.257 339 K C -1.359 175.092 176.600 -0.248 0.000 0.953 339 K CA -0.618 55.558 56.287 -0.184 0.000 0.844 339 K CB 0.840 33.404 32.500 0.108 0.000 1.103 339 K HN 0.402 nan 8.250 nan 0.000 0.429 340 F N 3.618 123.568 119.950 0.000 0.000 2.370 340 F HA 0.360 4.887 4.527 0.000 0.000 0.319 340 F C -1.617 174.199 175.800 0.028 0.000 1.129 340 F CA -2.199 55.803 58.000 0.003 0.000 1.109 340 F CB 0.014 39.016 39.000 0.003 0.000 1.262 340 F HN 0.451 nan 8.300 nan 0.000 0.534 341 P HA 0.179 nan 4.420 nan 0.000 0.268 341 P C 0.344 177.728 177.300 0.139 0.000 1.208 341 P CA 0.971 64.164 63.100 0.155 0.000 0.777 341 P CB 0.440 32.219 31.700 0.132 0.000 0.875 342 G N 1.614 110.475 108.800 0.102 0.000 2.132 342 G HA2 -0.306 3.654 3.960 0.000 0.000 0.234 342 G HA3 -0.306 3.654 3.960 0.000 0.000 0.234 342 G C 0.272 175.224 174.900 0.086 0.000 0.989 342 G CA 0.138 45.288 45.100 0.083 0.000 0.676 342 G HN 0.733 nan 8.290 nan 0.000 0.522 343 N N -0.967 117.787 118.700 0.091 0.000 2.738 343 N HA -0.168 4.572 4.740 0.000 0.000 0.249 343 N C -0.111 175.458 175.510 0.097 0.000 1.047 343 N CA 1.339 54.435 53.050 0.078 0.000 0.707 343 N CB -0.365 38.152 38.487 0.050 0.000 0.937 343 N HN 0.722 nan 8.380 nan 0.000 0.545 344 K N 1.158 121.648 120.400 0.150 0.000 2.316 344 K HA 0.413 4.733 4.320 0.000 0.000 0.267 344 K C -0.345 176.370 176.600 0.192 0.000 1.025 344 K CA -0.383 56.023 56.287 0.198 0.000 0.896 344 K CB 1.406 34.073 32.500 0.279 0.000 1.124 344 K HN 0.106 nan 8.250 nan 0.000 0.451 345 L N 2.473 123.777 121.223 0.135 0.000 2.312 345 L HA 0.346 4.686 4.340 0.000 0.000 0.281 345 L C 0.027 176.981 176.870 0.140 0.000 1.070 345 L CA -0.324 54.573 54.840 0.095 0.000 0.805 345 L CB 1.173 43.289 42.059 0.096 0.000 1.174 345 L HN 0.630 nan 8.230 nan 0.000 0.434 346 E N 2.299 122.544 120.200 0.074 0.000 2.218 346 E HA 0.181 4.531 4.350 0.000 0.000 0.263 346 E C -1.670 175.044 176.600 0.191 0.000 0.879 346 E CA -0.734 55.755 56.400 0.148 0.000 0.762 346 E CB 1.410 31.166 29.700 0.094 0.000 1.166 346 E HN 0.459 nan 8.360 nan 0.000 0.415 347 Y N 5.885 126.338 120.300 0.255 0.000 2.585 347 Y HA 0.102 4.652 4.550 0.000 0.000 0.354 347 Y C 1.158 177.286 175.900 0.381 0.000 1.024 347 Y CA 0.060 58.334 58.100 0.290 0.000 1.321 347 Y CB 0.486 39.104 38.460 0.264 0.000 1.151 347 Y HN 0.712 nan 8.280 nan 0.000 0.525 348 M N 3.238 123.065 119.600 0.378 0.000 2.175 348 M HA 0.081 4.561 4.480 0.000 0.000 0.264 348 M C 1.083 177.722 176.300 0.564 0.000 1.063 348 M CA 1.445 56.996 55.300 0.419 0.000 1.119 348 M CB -0.098 32.695 32.600 0.321 0.000 1.377 348 M HN 0.785 nan 8.290 nan 0.000 0.415 349 G N -0.919 108.280 108.800 0.665 0.000 2.337 349 G HA2 0.364 4.324 3.960 0.000 0.000 0.298 349 G HA3 0.364 4.324 3.960 0.000 0.000 0.298 349 G C -2.211 173.145 174.900 0.759 0.000 1.335 349 G CA -0.819 44.697 45.100 0.694 0.000 0.875 349 G HN 0.330 nan 8.290 nan 0.000 0.579 350 Y N -1.671 118.948 120.300 0.532 0.000 2.638 350 Y HA 0.841 5.391 4.550 0.000 0.000 0.335 350 Y C -1.282 174.782 175.900 0.274 0.000 1.155 350 Y CA -1.683 56.677 58.100 0.433 0.000 1.046 350 Y CB 1.672 40.443 38.460 0.519 0.000 1.303 350 Y HN 0.821 nan 8.280 nan 0.000 0.460 351 I N 3.446 124.237 120.570 0.369 0.000 2.436 351 I HA 0.599 4.770 4.170 0.000 0.000 0.289 351 I C -0.509 175.646 176.117 0.065 0.000 1.010 351 I CA -0.481 60.900 61.300 0.135 0.000 1.098 351 I CB 1.485 39.570 38.000 0.142 0.000 1.266 351 I HN 0.946 nan 8.210 nan 0.000 0.434 352 S N 5.344 120.937 115.700 -0.178 0.000 2.738 352 S HA 0.216 4.686 4.470 0.000 0.000 0.284 352 S C 0.980 175.291 174.600 -0.481 0.000 1.146 352 S CA -0.280 57.490 58.200 -0.717 0.000 0.997 352 S CB 0.679 63.203 63.200 -1.127 0.000 1.081 352 S HN 0.761 nan 8.310 nan 0.000 0.553 353 Y N 0.555 120.545 120.300 -0.517 0.000 2.193 353 Y HA -0.143 4.407 4.550 0.000 0.000 0.285 353 Y C 2.154 177.994 175.900 -0.099 0.000 1.166 353 Y CA 1.636 59.650 58.100 -0.144 0.000 1.181 353 Y CB -1.202 37.251 38.460 -0.011 0.000 0.976 353 Y HN 0.647 nan 8.280 nan 0.000 0.520 354 S N -0.672 114.290 115.700 -1.231 0.000 2.561 354 S HA 0.276 4.746 4.470 0.000 0.000 0.225 354 S C 1.828 176.206 174.600 -0.370 0.000 0.977 354 S CA 0.507 58.210 58.200 -0.828 0.000 0.926 354 S CB -0.514 62.173 63.200 -0.855 0.000 0.769 354 S HN 1.226 nan 8.310 nan 0.000 0.533 355 G N 1.161 109.786 108.800 -0.292 0.000 2.213 355 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 355 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 355 G C 0.246 175.037 174.900 -0.182 0.000 0.991 355 G CA 0.068 45.075 45.100 -0.155 0.000 0.629 355 G HN 1.378 nan 8.290 nan 0.000 0.517 356 S N 0.637 116.173 115.700 -0.272 0.000 2.572 356 S HA 0.590 5.060 4.470 0.000 0.000 0.279 356 S C 0.337 174.725 174.600 -0.353 0.000 1.341 356 S CA 0.934 58.946 58.200 -0.314 0.000 1.043 356 S CB 1.548 64.543 63.200 -0.341 0.000 0.887 356 S HN 1.670 nan 8.310 nan 0.000 0.516 357 T N -0.544 113.706 114.554 -0.507 0.000 2.924 357 T HA 0.647 4.997 4.350 0.000 0.000 0.291 357 T C -1.451 172.649 174.700 -1.000 0.000 1.045 357 T CA -0.717 61.001 62.100 -0.636 0.000 1.015 357 T CB 0.782 69.229 68.868 -0.703 0.000 1.103 357 T HN 0.631 nan 8.240 nan 0.000 0.496 358 Y N 0.430 120.249 120.300 -0.802 0.000 2.373 358 Y HA 0.587 5.137 4.550 0.000 0.000 0.336 358 Y C -1.179 174.531 175.900 -0.317 0.000 0.979 358 Y CA -0.978 56.756 58.100 -0.610 0.000 1.080 358 Y CB 1.719 39.747 38.460 -0.721 0.000 1.190 358 Y HN 0.631 nan 8.280 nan 0.000 0.446 359 Y N 0.865 121.222 120.300 0.094 0.000 2.429 359 Y HA 0.291 4.841 4.550 0.000 0.000 0.342 359 Y C 0.092 176.119 175.900 0.212 0.000 1.004 359 Y CA -1.870 56.330 58.100 0.167 0.000 1.075 359 Y CB 0.877 39.407 38.460 0.117 0.000 1.214 359 Y HN 0.611 nan 8.280 nan 0.000 0.455 360 H N 5.422 124.707 119.070 0.358 0.000 3.004 360 H HA 0.048 4.604 4.556 0.000 0.000 0.316 360 H C -1.429 174.025 175.328 0.210 0.000 1.014 360 H CA -1.064 55.144 56.048 0.267 0.000 1.454 360 H CB 1.137 31.058 29.762 0.264 0.000 1.472 360 H HN 0.376 nan 8.280 nan 0.000 0.571 361 P HA -0.233 nan 4.420 nan 0.000 0.218 361 P C 1.298 178.768 177.300 0.283 0.000 1.148 361 P CA 1.727 64.962 63.100 0.226 0.000 0.822 361 P CB 0.148 31.919 31.700 0.118 0.000 0.784 362 S N -1.409 114.572 115.700 0.469 0.000 2.442 362 S HA -0.087 4.383 4.470 0.000 0.000 0.236 362 S C 1.827 176.520 174.600 0.155 0.000 1.007 362 S CA 0.876 59.227 58.200 0.252 0.000 0.965 362 S CB -0.965 62.336 63.200 0.169 0.000 0.773 362 S HN -0.026 nan 8.310 nan 0.000 0.504 363 L N 0.554 121.889 121.223 0.186 0.000 2.269 363 L HA 0.448 4.788 4.340 0.000 0.000 0.200 363 L C 0.826 177.749 176.870 0.089 0.000 1.069 363 L CA 0.424 55.332 54.840 0.113 0.000 0.804 363 L CB -1.308 40.820 42.059 0.115 0.000 0.987 363 L HN 0.166 nan 8.230 nan 0.000 0.468 364 K N 0.470 120.953 120.400 0.139 0.000 2.426 364 K HA -0.229 4.091 4.320 0.000 0.000 0.251 364 K C 0.947 177.585 176.600 0.063 0.000 1.049 364 K CA 1.184 57.546 56.287 0.124 0.000 1.147 364 K CB -0.060 32.533 32.500 0.154 0.000 0.750 364 K HN 0.382 nan 8.250 nan 0.000 0.478 365 S N 1.845 117.563 115.700 0.030 0.000 1.312 365 S HA -0.170 4.300 4.470 0.000 0.000 0.250 365 S C 0.970 175.550 174.600 -0.034 0.000 0.638 365 S CA 0.748 58.953 58.200 0.009 0.000 1.075 365 S CB -0.962 62.251 63.200 0.022 0.000 1.133 365 S HN 0.741 nan 8.310 nan 0.000 0.493 366 R N 0.267 120.741 120.500 -0.043 0.000 2.240 366 R HA 0.306 4.646 4.340 0.000 0.000 0.203 366 R C 0.470 176.697 176.300 -0.121 0.000 1.011 366 R CA 0.630 56.694 56.100 -0.060 0.000 1.007 366 R CB 0.077 30.359 30.300 -0.029 0.000 0.911 366 R HN 0.475 nan 8.270 nan 0.000 0.468 367 I N -0.224 120.216 120.570 -0.217 0.000 2.525 367 I HA 0.245 4.415 4.170 0.000 0.000 0.301 367 I C -0.857 174.900 176.117 -0.600 0.000 0.992 367 I CA -0.574 60.508 61.300 -0.364 0.000 1.162 367 I CB 2.080 39.847 38.000 -0.389 0.000 1.332 367 I HN -0.230 nan 8.210 nan 0.000 0.458 368 S N 6.993 122.460 115.700 -0.388 0.000 2.575 368 S HA 0.709 5.179 4.470 0.000 0.000 0.278 368 S C -1.174 173.457 174.600 0.052 0.000 1.139 368 S CA -0.592 57.498 58.200 -0.183 0.000 0.954 368 S CB 0.666 63.844 63.200 -0.038 0.000 1.054 368 S HN 0.471 nan 8.310 nan 0.000 0.483 369 I N 4.186 124.964 120.570 0.348 0.000 2.436 369 I HA 0.498 4.668 4.170 0.000 0.000 0.289 369 I C 0.127 176.482 176.117 0.396 0.000 1.010 369 I CA -0.362 61.211 61.300 0.454 0.000 1.098 369 I CB 2.309 40.693 38.000 0.640 0.000 1.266 369 I HN 0.775 nan 8.210 nan 0.000 0.434 370 T N 3.035 117.841 114.554 0.419 0.000 2.838 370 T HA 0.794 5.144 4.350 0.000 0.000 0.292 370 T C -0.674 174.297 174.700 0.452 0.000 1.113 370 T CA -1.070 61.249 62.100 0.364 0.000 1.008 370 T CB 2.319 71.366 68.868 0.297 0.000 1.259 370 T HN 0.750 nan 8.240 nan 0.000 0.520 371 R N -0.139 120.572 120.500 0.352 0.000 2.774 371 R HA 0.714 5.054 4.340 0.000 0.000 0.272 371 R C -2.007 174.474 176.300 0.300 0.000 1.000 371 R CA -0.875 55.405 56.100 0.300 0.000 0.906 371 R CB 1.775 32.188 30.300 0.189 0.000 1.227 371 R HN 0.621 nan 8.270 nan 0.000 0.468 372 D N 1.688 122.249 120.400 0.268 0.000 2.469 372 D HA 0.094 4.734 4.640 0.000 0.000 0.251 372 D C 0.587 176.961 176.300 0.124 0.000 1.173 372 D CA -0.436 53.701 54.000 0.228 0.000 0.882 372 D CB 2.059 43.054 40.800 0.325 0.000 1.129 372 D HN 0.700 nan 8.370 nan 0.000 0.549 373 T N 0.174 114.790 114.554 0.103 0.000 3.007 373 T HA -0.074 4.276 4.350 0.000 0.000 0.270 373 T C 1.597 176.335 174.700 0.063 0.000 1.107 373 T CA 0.767 62.914 62.100 0.078 0.000 1.118 373 T CB 0.123 69.037 68.868 0.077 0.000 0.889 373 T HN 0.141 nan 8.240 nan 0.000 0.506 374 S N 1.562 117.302 115.700 0.066 0.000 2.414 374 S HA 0.109 4.579 4.470 0.000 0.000 0.227 374 S C 1.819 176.447 174.600 0.047 0.000 1.022 374 S CA 0.576 58.807 58.200 0.053 0.000 0.958 374 S CB -0.072 63.158 63.200 0.051 0.000 0.797 374 S HN 0.596 nan 8.310 nan 0.000 0.493 375 K N 1.141 121.576 120.400 0.058 0.000 2.367 375 K HA 0.233 4.553 4.320 0.000 0.000 0.194 375 K C 0.107 176.712 176.600 0.009 0.000 1.027 375 K CA -0.112 56.202 56.287 0.045 0.000 1.075 375 K CB 0.062 32.611 32.500 0.082 0.000 0.845 375 K HN 0.216 nan 8.250 nan 0.000 0.529 376 N N 2.106 120.808 118.700 0.003 0.000 2.727 376 N HA -0.198 4.542 4.740 0.000 0.000 0.251 376 N C -1.296 174.141 175.510 -0.121 0.000 1.040 376 N CA 0.427 53.452 53.050 -0.042 0.000 0.712 376 N CB -0.412 38.054 38.487 -0.035 0.000 0.912 376 N HN 0.369 nan 8.380 nan 0.000 0.545 377 Q N 0.154 119.867 119.800 -0.145 0.000 2.495 377 Q HA 0.580 4.920 4.340 0.000 0.000 0.287 377 Q C -1.146 174.616 176.000 -0.396 0.000 1.078 377 Q CA -0.844 54.763 55.803 -0.326 0.000 0.793 377 Q CB 1.696 30.205 28.738 -0.382 0.000 1.459 377 Q HN 0.364 nan 8.270 nan 0.000 0.422 378 Y N -1.860 118.013 120.300 -0.713 0.000 2.609 378 Y HA 0.773 5.324 4.550 0.000 0.000 0.342 378 Y C -1.665 173.932 175.900 -0.506 0.000 1.058 378 Y CA -1.147 56.644 58.100 -0.515 0.000 1.055 378 Y CB 1.111 39.471 38.460 -0.167 0.000 1.292 378 Y HN 0.562 nan 8.280 nan 0.000 0.476 379 Y N 1.338 121.920 120.300 0.470 0.000 2.605 379 Y HA 0.712 5.262 4.550 0.000 0.000 0.343 379 Y C -1.303 174.755 175.900 0.263 0.000 1.036 379 Y CA -1.356 56.938 58.100 0.324 0.000 1.065 379 Y CB 2.033 40.565 38.460 0.120 0.000 1.288 379 Y HN 0.752 nan 8.280 nan 0.000 0.481 380 L N 1.957 123.125 121.223 -0.093 0.000 2.386 380 L HA 0.587 4.928 4.340 0.000 0.000 0.271 380 L C -1.147 175.535 176.870 -0.314 0.000 0.993 380 L CA -0.477 54.049 54.840 -0.523 0.000 0.819 380 L CB 2.053 43.172 42.059 -1.567 0.000 1.294 380 L HN 0.758 nan 8.230 nan 0.000 0.414 381 Q N 4.382 124.052 119.800 -0.217 0.000 2.304 381 Q HA 0.580 4.921 4.340 0.000 0.000 0.270 381 Q C -2.164 173.729 176.000 -0.178 0.000 1.035 381 Q CA -0.787 54.911 55.803 -0.175 0.000 0.781 381 Q CB 2.081 30.753 28.738 -0.110 0.000 1.261 381 Q HN 0.733 nan 8.270 nan 0.000 0.444 382 L N 4.526 125.649 121.223 -0.166 0.000 2.406 382 L HA 0.528 4.868 4.340 0.000 0.000 0.270 382 L C -1.340 175.477 176.870 -0.088 0.000 0.982 382 L CA -0.306 54.463 54.840 -0.118 0.000 0.843 382 L CB 1.475 43.480 42.059 -0.091 0.000 1.225 382 L HN 0.632 nan 8.230 nan 0.000 0.412 383 N N 1.690 120.348 118.700 -0.070 0.000 2.408 383 N HA 0.305 5.045 4.740 0.000 0.000 0.260 383 N C 0.106 175.597 175.510 -0.031 0.000 1.242 383 N CA 0.075 53.094 53.050 -0.051 0.000 0.959 383 N CB 0.942 39.401 38.487 -0.046 0.000 1.201 383 N HN 0.588 nan 8.380 nan 0.000 0.511 384 S N -1.552 114.133 115.700 -0.026 0.000 3.477 384 S HA -0.123 4.347 4.470 0.000 0.000 0.371 384 S C 0.549 175.146 174.600 -0.005 0.000 0.965 384 S CA 0.424 58.615 58.200 -0.015 0.000 1.239 384 S CB -2.165 61.028 63.200 -0.011 0.000 0.918 384 S HN 0.512 nan 8.310 nan 0.000 0.498 385 V N -0.878 119.033 119.914 -0.005 0.000 3.185 385 V HA 0.837 4.957 4.120 0.000 0.000 0.305 385 V C 0.679 176.783 176.094 0.017 0.000 1.090 385 V CA 0.113 62.422 62.300 0.014 0.000 1.107 385 V CB 1.414 33.246 31.823 0.016 0.000 1.061 385 V HN 0.816 nan 8.190 nan 0.000 0.480 386 T N -1.562 113.011 114.554 0.032 0.000 2.838 386 T HA 0.382 4.732 4.350 0.000 0.000 0.292 386 T C 0.863 175.589 174.700 0.042 0.000 1.113 386 T CA 0.160 62.275 62.100 0.024 0.000 1.008 386 T CB 1.094 69.969 68.868 0.012 0.000 1.259 386 T HN 0.694 nan 8.240 nan 0.000 0.520 387 T N 0.978 115.550 114.554 0.029 0.000 2.721 387 T HA -0.113 4.237 4.350 0.000 0.000 0.268 387 T C 1.413 176.151 174.700 0.064 0.000 1.038 387 T CA 2.054 64.179 62.100 0.043 0.000 1.145 387 T CB -0.528 68.349 68.868 0.015 0.000 0.858 387 T HN 0.730 nan 8.240 nan 0.000 0.459 388 E N 1.045 121.266 120.200 0.036 0.000 2.463 388 E HA -0.050 4.300 4.350 0.000 0.000 0.201 388 E C 1.439 178.108 176.600 0.114 0.000 1.045 388 E CA 0.508 56.916 56.400 0.013 0.000 0.872 388 E CB -0.167 29.497 29.700 -0.060 0.000 0.797 388 E HN 0.447 nan 8.360 nan 0.000 0.538 389 D N -0.208 120.299 120.400 0.178 0.000 2.339 389 D HA 0.007 4.647 4.640 0.000 0.000 0.217 389 D C -0.188 176.323 176.300 0.352 0.000 1.050 389 D CA 0.271 54.453 54.000 0.304 0.000 0.856 389 D CB 0.218 41.149 40.800 0.219 0.000 0.922 389 D HN 0.018 nan 8.370 nan 0.000 0.518 390 T N 1.450 116.171 114.554 0.278 0.000 2.853 390 T HA 0.448 4.798 4.350 0.000 0.000 0.298 390 T C 0.249 175.122 174.700 0.288 0.000 0.978 390 T CA 0.011 62.269 62.100 0.263 0.000 1.152 390 T CB 1.103 70.092 68.868 0.202 0.000 0.914 390 T HN 0.141 nan 8.240 nan 0.000 0.539 391 A N 3.220 126.182 122.820 0.237 0.000 2.483 391 A HA 0.667 4.987 4.320 0.000 0.000 0.294 391 A C -0.559 177.020 177.584 -0.009 0.000 1.077 391 A CA -0.985 51.058 52.037 0.009 0.000 0.633 391 A CB 0.822 19.572 19.000 -0.417 0.000 1.318 391 A HN 0.542 nan 8.150 nan 0.000 0.455 392 T N 1.261 115.706 114.554 -0.181 0.000 2.767 392 T HA 0.596 4.946 4.350 0.000 0.000 0.284 392 T C -1.402 173.067 174.700 -0.386 0.000 0.973 392 T CA 0.412 62.397 62.100 -0.192 0.000 0.996 392 T CB 0.021 68.754 68.868 -0.224 0.000 0.927 392 T HN 0.328 nan 8.240 nan 0.000 0.456 393 Y N 2.358 122.490 120.300 -0.280 0.000 2.341 393 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 393 Y C -0.375 175.447 175.900 -0.130 0.000 1.014 393 Y CA -1.022 57.011 58.100 -0.111 0.000 1.111 393 Y CB 0.944 39.397 38.460 -0.012 0.000 1.194 393 Y HN 0.578 nan 8.280 nan 0.000 0.462 394 Y N 1.362 121.878 120.300 0.360 0.000 2.485 394 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 394 Y C -0.114 175.851 175.900 0.107 0.000 0.998 394 Y CA -1.432 56.834 58.100 0.277 0.000 1.059 394 Y CB 1.455 40.128 38.460 0.354 0.000 1.234 394 Y HN 0.680 nan 8.280 nan 0.000 0.461 395 c N 0.727 119.299 118.600 -0.047 0.000 2.391 395 c HA 1.036 5.606 4.570 0.000 0.000 0.339 395 c C -0.070 173.828 174.090 -0.320 0.000 1.205 395 c CA -0.771 55.202 56.329 -0.595 0.000 1.937 395 c CB 0.239 42.012 42.510 -1.228 0.000 2.341 395 c HN 1.042 nan 8.230 nan 0.000 0.516 396 A N 2.065 124.667 122.820 -0.365 0.000 2.606 396 A HA 0.852 5.172 4.320 0.000 0.000 0.293 396 A C -0.186 177.296 177.584 -0.170 0.000 1.082 396 A CA -0.088 51.635 52.037 -0.522 0.000 0.685 396 A CB 0.745 18.764 19.000 -1.634 0.000 1.284 396 A HN 1.874 nan 8.150 nan 0.000 0.408 397 S N -0.299 115.337 115.700 -0.107 0.000 2.579 397 S HA 0.187 4.657 4.470 0.000 0.000 0.275 397 S C 0.668 175.189 174.600 -0.131 0.000 1.345 397 S CA 0.346 58.485 58.200 -0.101 0.000 1.031 397 S CB 0.267 63.382 63.200 -0.142 0.000 0.892 397 S HN 1.273 nan 8.310 nan 0.000 0.529 398 W N 2.744 123.853 121.300 -0.318 0.000 2.350 398 W HA 0.036 4.696 4.660 0.000 0.000 0.289 398 W C 2.023 178.409 176.519 -0.222 0.000 1.215 398 W CA 1.470 58.671 57.345 -0.239 0.000 1.236 398 W CB -0.712 28.556 29.460 -0.319 0.000 1.130 398 W HN 0.865 nan 8.180 nan 0.000 0.541 399 G N -0.467 108.354 108.800 0.036 0.000 2.598 399 G HA2 0.131 4.091 3.960 0.000 0.000 0.215 399 G HA3 0.131 4.091 3.960 0.000 0.000 0.215 399 G C 1.448 176.280 174.900 -0.113 0.000 1.131 399 G CA 0.558 45.623 45.100 -0.058 0.000 0.785 399 G HN 0.885 nan 8.290 nan 0.000 0.539 400 G N 1.039 109.778 108.800 -0.101 0.000 2.184 400 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 400 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 400 G C 0.996 176.025 174.900 0.215 0.000 0.975 400 G CA 0.972 46.104 45.100 0.054 0.000 0.642 400 G HN 0.659 nan 8.290 nan 0.000 0.536 401 D N -0.470 119.987 120.400 0.095 0.000 2.347 401 D HA 0.216 4.856 4.640 0.000 0.000 0.215 401 D C 0.980 177.391 176.300 0.185 0.000 0.976 401 D CA 0.862 54.939 54.000 0.127 0.000 0.884 401 D CB 0.364 41.199 40.800 0.058 0.000 0.915 401 D HN 0.890 nan 8.370 nan 0.000 0.526 402 V N -0.259 119.757 119.914 0.170 0.000 2.686 402 V HA 0.560 4.680 4.120 0.000 0.000 0.306 402 V C -2.075 174.102 176.094 0.138 0.000 1.065 402 V CA -0.813 61.612 62.300 0.208 0.000 0.894 402 V CB 1.964 33.892 31.823 0.174 0.000 1.004 402 V HN 0.054 nan 8.190 nan 0.000 0.424 403 W N 3.368 124.699 121.300 0.052 0.000 2.936 403 W HA 0.787 5.447 4.660 0.000 0.000 0.338 403 W C 0.530 177.087 176.519 0.064 0.000 1.121 403 W CA -0.245 57.126 57.345 0.043 0.000 1.209 403 W CB 2.118 31.564 29.460 -0.023 0.000 1.420 403 W HN 0.887 nan 8.180 nan 0.000 0.516 404 G N 0.346 109.323 108.800 0.294 0.000 2.616 404 G HA2 0.444 4.404 3.960 0.000 0.000 0.268 404 G HA3 0.444 4.404 3.960 0.000 0.000 0.268 404 G C 0.666 175.757 174.900 0.318 0.000 1.213 404 G CA -0.055 45.173 45.100 0.213 0.000 0.926 404 G HN 0.732 nan 8.290 nan 0.000 0.523 405 A N -0.983 121.965 122.820 0.214 0.000 2.119 405 A HA 0.498 4.818 4.320 0.000 0.000 0.217 405 A C 1.542 179.276 177.584 0.250 0.000 1.153 405 A CA 1.530 53.694 52.037 0.212 0.000 0.692 405 A CB -0.923 18.146 19.000 0.114 0.000 0.799 405 A HN 2.583 nan 8.150 nan 0.000 0.458 406 G N -2.542 106.368 108.800 0.183 0.000 2.719 406 G HA2 0.220 4.180 3.960 0.000 0.000 0.686 406 G HA3 0.220 4.180 3.960 0.000 0.000 0.686 406 G C -0.366 174.467 174.900 -0.112 0.000 1.201 406 G CA -0.118 44.880 45.100 -0.170 0.000 0.768 406 G HN 1.118 nan 8.290 nan 0.000 0.629 407 T N 0.669 115.149 114.554 -0.124 0.000 2.952 407 T HA 0.693 5.043 4.350 0.000 0.000 0.305 407 T C 0.283 174.977 174.700 -0.009 0.000 1.064 407 T CA 0.400 62.477 62.100 -0.038 0.000 1.008 407 T CB 1.426 70.296 68.868 0.004 0.000 1.078 407 T HN 0.970 nan 8.240 nan 0.000 0.459 408 T N 3.615 118.167 114.554 -0.005 0.000 2.869 408 T HA 0.547 4.897 4.350 0.000 0.000 0.295 408 T C -0.460 174.272 174.700 0.052 0.000 0.987 408 T CA -0.309 61.814 62.100 0.039 0.000 1.109 408 T CB 0.703 69.579 68.868 0.015 0.000 0.932 408 T HN 0.454 nan 8.240 nan 0.000 0.518 409 V N 4.049 124.034 119.914 0.120 0.000 2.483 409 V HA 0.418 4.538 4.120 0.000 0.000 0.297 409 V C 0.117 176.283 176.094 0.120 0.000 1.027 409 V CA -0.824 61.501 62.300 0.042 0.000 0.855 409 V CB 2.110 33.845 31.823 -0.147 0.000 0.995 409 V HN 0.945 nan 8.190 nan 0.000 0.424 410 T N 4.196 118.811 114.554 0.102 0.000 2.824 410 T HA 0.585 4.935 4.350 0.000 0.000 0.280 410 T C -0.321 174.469 174.700 0.149 0.000 0.995 410 T CA -0.424 61.770 62.100 0.156 0.000 1.009 410 T CB 1.786 70.768 68.868 0.190 0.000 0.955 410 T HN 0.334 nan 8.240 nan 0.000 0.452 411 V N 3.054 123.057 119.914 0.148 0.000 2.347 411 V HA 0.761 4.882 4.120 0.000 0.000 0.280 411 V C 0.045 176.204 176.094 0.108 0.000 1.021 411 V CA -0.359 62.006 62.300 0.108 0.000 0.847 411 V CB 1.148 33.022 31.823 0.085 0.000 0.990 411 V HN 0.961 nan 8.190 nan 0.000 0.444 412 S N 2.809 118.565 115.700 0.093 0.000 2.543 412 S HA 0.361 4.831 4.470 0.000 0.000 0.274 412 S C 0.474 175.039 174.600 -0.059 0.000 1.149 412 S CA 0.118 58.328 58.200 0.017 0.000 0.866 412 S CB 2.074 65.318 63.200 0.073 0.000 1.111 412 S HN 0.898 nan 8.310 nan 0.000 0.457 413 S N 1.981 117.598 115.700 -0.138 0.000 2.556 413 S HA 0.511 4.981 4.470 0.000 0.000 0.216 413 S C 0.836 175.291 174.600 -0.243 0.000 0.970 413 S CA 0.185 58.302 58.200 -0.138 0.000 0.912 413 S CB -0.072 63.066 63.200 -0.103 0.000 0.790 413 S HN 1.181 nan 8.310 nan 0.000 0.504 414 A N 1.971 124.498 122.820 -0.489 0.000 2.445 414 A HA 0.437 4.757 4.320 0.000 0.000 0.242 414 A C 0.285 177.549 177.584 -0.534 0.000 1.075 414 A CA -0.170 51.443 52.037 -0.707 0.000 0.777 414 A CB 0.248 18.420 19.000 -1.380 0.000 1.013 414 A HN 0.500 nan 8.150 nan 0.000 0.493 415 K N 0.533 120.783 120.400 -0.251 0.000 2.123 415 K HA 0.408 4.728 4.320 0.000 0.000 0.248 415 K C -0.228 176.484 176.600 0.188 0.000 0.969 415 K CA -0.503 55.783 56.287 -0.001 0.000 0.882 415 K CB 1.228 33.730 32.500 0.004 0.000 1.080 415 K HN 0.688 nan 8.250 nan 0.000 0.441 416 T N 2.203 116.930 114.554 0.287 0.000 2.849 416 T HA 0.009 4.359 4.350 0.000 0.000 0.289 416 T C -0.286 174.578 174.700 0.274 0.000 1.010 416 T CA 0.536 62.846 62.100 0.350 0.000 1.161 416 T CB -0.005 68.998 68.868 0.225 0.000 0.989 416 T HN 0.446 nan 8.240 nan 0.000 0.523 417 T N 2.730 117.485 114.554 0.336 0.000 3.011 417 T HA 0.586 4.936 4.350 0.000 0.000 0.303 417 T C 0.053 174.840 174.700 0.146 0.000 0.997 417 T CA -0.736 61.488 62.100 0.205 0.000 1.007 417 T CB 1.456 70.421 68.868 0.162 0.000 1.017 417 T HN 0.763 nan 8.240 nan 0.000 0.443 418 A N 5.127 128.002 122.820 0.092 0.000 2.445 418 A HA 0.657 4.977 4.320 0.000 0.000 0.242 418 A C -2.085 175.453 177.584 -0.078 0.000 1.075 418 A CA -1.093 50.940 52.037 -0.007 0.000 0.777 418 A CB -0.230 18.796 19.000 0.042 0.000 1.013 418 A HN 0.547 nan 8.150 nan 0.000 0.493 419 P HA 0.265 nan 4.420 nan 0.000 0.279 419 P C -0.565 176.653 177.300 -0.138 0.000 1.252 419 P CA -0.299 62.739 63.100 -0.104 0.000 0.811 419 P CB 1.171 32.746 31.700 -0.208 0.000 1.035 420 S N 0.232 115.823 115.700 -0.181 0.000 2.508 420 S HA 0.405 4.875 4.470 0.000 0.000 0.284 420 S C -0.157 174.094 174.600 -0.583 0.000 1.192 420 S CA -0.562 57.416 58.200 -0.371 0.000 1.070 420 S CB 0.723 63.680 63.200 -0.404 0.000 1.004 420 S HN 0.205 nan 8.310 nan 0.000 0.493 421 V N 4.478 124.041 119.914 -0.585 0.000 2.409 421 V HA 0.443 4.563 4.120 0.000 0.000 0.291 421 V C -1.458 174.383 176.094 -0.422 0.000 1.020 421 V CA -0.680 61.353 62.300 -0.444 0.000 0.848 421 V CB 0.739 32.419 31.823 -0.239 0.000 0.990 421 V HN 0.774 nan 8.190 nan 0.000 0.430 422 Y N 5.909 126.214 120.300 0.009 0.000 2.393 422 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 422 Y C -2.199 173.721 175.900 0.033 0.000 0.988 422 Y CA -3.311 54.802 58.100 0.022 0.000 1.078 422 Y CB 1.834 40.312 38.460 0.029 0.000 1.203 422 Y HN 0.404 nan 8.280 nan 0.000 0.453 423 P HA 0.288 nan 4.420 nan 0.000 0.284 423 P C -1.024 176.362 177.300 0.142 0.000 1.253 423 P CA -0.210 62.986 63.100 0.159 0.000 0.800 423 P CB 1.543 33.329 31.700 0.143 0.000 0.961 424 L N 2.500 123.799 121.223 0.127 0.000 2.318 424 L HA 0.675 5.015 4.340 0.000 0.000 0.277 424 L C 0.286 177.165 176.870 0.015 0.000 1.008 424 L CA -0.561 54.327 54.840 0.080 0.000 0.846 424 L CB 1.399 43.515 42.059 0.094 0.000 1.220 424 L HN 0.419 nan 8.230 nan 0.000 0.423 425 A N 4.907 127.733 122.820 0.009 0.000 2.413 425 A HA 0.936 5.256 4.320 0.000 0.000 0.307 425 A C -2.488 175.098 177.584 0.003 0.000 1.087 425 A CA -1.334 50.680 52.037 -0.037 0.000 0.750 425 A CB 1.104 20.129 19.000 0.043 0.000 1.296 425 A HN 0.492 nan 8.150 nan 0.000 0.423 426 P HA 0.146 nan 4.420 nan 0.000 0.266 426 P C -0.123 177.213 177.300 0.060 0.000 1.193 426 P CA 0.005 63.127 63.100 0.036 0.000 0.770 426 P CB 0.187 31.924 31.700 0.062 0.000 0.836 427 V N 3.406 123.346 119.914 0.043 0.000 2.506 427 V HA -0.131 3.989 4.120 0.000 0.000 0.296 427 V C 1.492 177.618 176.094 0.053 0.000 1.004 427 V CA 0.528 62.852 62.300 0.040 0.000 1.150 427 V CB -1.575 30.264 31.823 0.027 0.000 0.911 427 V HN 1.123 nan 8.190 nan 0.000 0.476 428 C N 2.533 121.866 119.300 0.055 0.000 3.886 428 C HA -0.125 4.335 4.460 0.000 0.000 0.295 428 C C 1.421 176.457 174.990 0.076 0.000 1.411 428 C CA -0.208 58.845 59.018 0.058 0.000 2.059 428 C CB -2.780 24.983 27.740 0.040 0.000 1.329 428 C HN 2.639 nan 8.230 nan 0.000 0.670 429 G N -0.017 108.853 108.800 0.118 0.000 2.296 429 G HA2 -0.206 3.754 3.960 0.000 0.000 0.282 429 G HA3 -0.206 3.754 3.960 0.000 0.000 0.282 429 G C -0.346 174.638 174.900 0.139 0.000 1.014 429 G CA 0.723 45.923 45.100 0.166 0.000 0.812 429 G HN 1.021 nan 8.290 nan 0.000 0.508 430 D N 0.894 121.358 120.400 0.107 0.000 2.336 430 D HA 0.442 5.083 4.640 0.000 0.000 0.249 430 D C 0.578 176.940 176.300 0.102 0.000 1.213 430 D CA 0.438 54.488 54.000 0.084 0.000 0.870 430 D CB 0.745 41.579 40.800 0.056 0.000 1.076 430 D HN 0.070 nan 8.370 nan 0.000 0.483 431 T N 2.155 116.774 114.554 0.109 0.000 2.729 431 T HA 0.209 4.559 4.350 0.000 0.000 0.296 431 T C 1.218 175.960 174.700 0.071 0.000 0.928 431 T CA -0.452 61.719 62.100 0.118 0.000 1.045 431 T CB 1.090 70.039 68.868 0.135 0.000 0.902 431 T HN 0.238 nan 8.240 nan 0.000 0.500 432 T N 2.963 117.552 114.554 0.058 0.000 3.875 432 T HA 0.250 4.600 4.350 0.000 0.000 0.189 432 T C 1.749 176.469 174.700 0.034 0.000 0.742 432 T CA 0.257 62.381 62.100 0.039 0.000 2.566 432 T CB -0.638 68.248 68.868 0.030 0.000 1.859 432 T HN 0.667 nan 8.240 nan 0.000 0.318 433 G N 1.135 109.952 108.800 0.028 0.000 2.421 433 G HA2 0.063 4.023 3.960 0.000 0.000 0.238 433 G HA3 0.063 4.023 3.960 0.000 0.000 0.238 433 G C 1.401 176.317 174.900 0.026 0.000 1.544 433 G CA 0.596 45.709 45.100 0.023 0.000 1.044 433 G HN 0.609 nan 8.290 nan 0.000 0.537 434 S N -1.360 114.353 115.700 0.021 0.000 2.527 434 S HA 0.208 4.678 4.470 0.000 0.000 0.222 434 S C 0.976 175.591 174.600 0.025 0.000 0.985 434 S CA 0.645 58.858 58.200 0.022 0.000 0.921 434 S CB -0.268 62.941 63.200 0.015 0.000 0.772 434 S HN 1.000 nan 8.310 nan 0.000 0.529 435 S N 0.005 115.719 115.700 0.023 0.000 2.599 435 S HA 0.794 5.264 4.470 0.000 0.000 0.294 435 S C -0.999 173.613 174.600 0.020 0.000 1.094 435 S CA -0.734 57.477 58.200 0.018 0.000 0.931 435 S CB 1.878 65.079 63.200 0.002 0.000 1.093 435 S HN 0.491 nan 8.310 nan 0.000 0.488 436 V N 1.044 120.962 119.914 0.007 0.000 2.709 436 V HA 0.742 4.862 4.120 0.000 0.000 0.308 436 V C -1.044 174.991 176.094 -0.100 0.000 1.062 436 V CA -0.088 62.203 62.300 -0.015 0.000 0.901 436 V CB 2.139 33.992 31.823 0.051 0.000 1.003 436 V HN 1.124 nan 8.190 nan 0.000 0.425 437 T N 7.907 122.391 114.554 -0.116 0.000 2.797 437 T HA 0.693 5.043 4.350 0.000 0.000 0.279 437 T C -0.465 174.102 174.700 -0.222 0.000 0.991 437 T CA -0.194 61.815 62.100 -0.153 0.000 0.979 437 T CB 1.058 69.885 68.868 -0.069 0.000 0.943 437 T HN 0.577 nan 8.240 nan 0.000 0.444 438 L N 1.472 122.505 121.223 -0.316 0.000 2.256 438 L HA 0.983 5.323 4.340 0.000 0.000 0.261 438 L C 0.588 177.362 176.870 -0.160 0.000 1.022 438 L CA -1.039 53.608 54.840 -0.322 0.000 0.828 438 L CB 2.136 43.867 42.059 -0.547 0.000 1.374 438 L HN 0.799 nan 8.230 nan 0.000 0.436 439 G N -1.151 107.675 108.800 0.043 0.000 2.645 439 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 439 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 439 G C -2.342 172.814 174.900 0.427 0.000 1.415 439 G CA -0.388 44.882 45.100 0.284 0.000 0.785 439 G HN 0.643 nan 8.290 nan 0.000 0.483 440 c N 0.274 119.099 118.600 0.376 0.000 2.551 440 c HA 0.728 5.298 4.570 0.000 0.000 0.332 440 c C -1.164 173.008 174.090 0.136 0.000 1.139 440 c CA -0.728 55.703 56.329 0.171 0.000 1.328 440 c CB 0.284 42.745 42.510 -0.081 0.000 1.903 440 c HN 0.893 nan 8.230 nan 0.000 0.459 441 L N 7.228 128.527 121.223 0.127 0.000 2.287 441 L HA 0.779 5.119 4.340 0.000 0.000 0.287 441 L C -0.795 176.109 176.870 0.057 0.000 1.022 441 L CA 0.062 54.986 54.840 0.139 0.000 0.814 441 L CB 1.551 43.742 42.059 0.220 0.000 1.217 441 L HN 0.515 nan 8.230 nan 0.000 0.420 442 V N 5.772 125.724 119.914 0.062 0.000 2.334 442 V HA 0.518 4.638 4.120 0.000 0.000 0.281 442 V C -0.100 176.086 176.094 0.153 0.000 1.016 442 V CA -0.633 61.678 62.300 0.018 0.000 0.832 442 V CB 1.072 32.887 31.823 -0.012 0.000 0.999 442 V HN 0.798 nan 8.190 nan 0.000 0.439 443 K N 3.063 123.511 120.400 0.080 0.000 2.371 443 K HA 0.652 4.972 4.320 0.000 0.000 0.251 443 K C 0.600 177.268 176.600 0.113 0.000 0.934 443 K CA 0.082 56.447 56.287 0.130 0.000 0.798 443 K CB 1.901 34.492 32.500 0.152 0.000 1.204 443 K HN 0.906 nan 8.250 nan 0.000 0.427 444 G N 2.765 111.611 108.800 0.078 0.000 2.225 444 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 444 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 444 G C -0.751 174.201 174.900 0.087 0.000 1.060 444 G CA 0.897 46.024 45.100 0.044 0.000 0.833 444 G HN 0.625 nan 8.290 nan 0.000 0.498 445 Y N -2.098 118.220 120.300 0.030 0.000 2.534 445 Y HA 0.882 5.432 4.550 0.000 0.000 0.329 445 Y C -0.415 175.639 175.900 0.257 0.000 1.154 445 Y CA -3.095 54.987 58.100 -0.030 0.000 1.192 445 Y CB 1.470 39.727 38.460 -0.339 0.000 1.275 445 Y HN 0.444 nan 8.280 nan 0.000 0.491 446 F N 3.288 123.402 119.950 0.273 0.000 2.654 446 F HA 0.588 5.115 4.527 0.000 0.000 0.314 446 F C -3.062 173.008 175.800 0.450 0.000 1.116 446 F CA -1.997 56.220 58.000 0.361 0.000 1.017 446 F CB 2.273 41.383 39.000 0.183 0.000 1.285 446 F HN 0.460 nan 8.300 nan 0.000 0.448 447 P HA 0.292 nan 4.420 nan 0.000 0.310 447 P C -1.076 176.159 177.300 -0.107 0.000 1.309 447 P CA -0.320 62.310 63.100 -0.785 0.000 0.769 447 P CB 1.399 32.570 31.700 -0.881 0.000 1.327 448 E N 0.147 120.120 120.200 -0.379 0.000 2.392 448 E HA 0.244 4.594 4.350 0.000 0.000 0.256 448 E C -1.717 174.801 176.600 -0.137 0.000 1.145 448 E CA -1.142 55.127 56.400 -0.220 0.000 0.929 448 E CB -0.135 29.280 29.700 -0.475 0.000 0.998 448 E HN 0.465 nan 8.360 nan 0.000 0.442 449 P HA 0.335 nan 4.420 nan 0.000 0.309 449 P C -1.168 176.106 177.300 -0.043 0.000 1.302 449 P CA -0.551 62.523 63.100 -0.044 0.000 0.835 449 P CB 1.337 32.992 31.700 -0.075 0.000 1.324 450 V N -3.862 115.976 119.914 -0.126 0.000 3.040 450 V HA 0.859 4.979 4.120 0.000 0.000 0.312 450 V C -0.427 175.580 176.094 -0.145 0.000 1.115 450 V CA -0.791 61.389 62.300 -0.199 0.000 0.998 450 V CB 1.210 32.748 31.823 -0.475 0.000 1.042 450 V HN 0.789 nan 8.190 nan 0.000 0.433 451 T N 1.199 115.672 114.554 -0.136 0.000 2.824 451 T HA 0.774 5.124 4.350 0.000 0.000 0.282 451 T C -0.848 173.769 174.700 -0.139 0.000 0.993 451 T CA -0.477 61.557 62.100 -0.111 0.000 0.967 451 T CB 1.583 70.396 68.868 -0.090 0.000 0.960 451 T HN 1.095 nan 8.240 nan 0.000 0.441 452 L N 3.305 124.445 121.223 -0.137 0.000 2.362 452 L HA 0.800 5.140 4.340 0.000 0.000 0.275 452 L C -0.306 176.444 176.870 -0.200 0.000 0.998 452 L CA -0.320 54.397 54.840 -0.205 0.000 0.820 452 L CB 2.014 43.944 42.059 -0.215 0.000 1.270 452 L HN 1.139 nan 8.230 nan 0.000 0.415 453 T N -0.760 113.631 114.554 -0.272 0.000 2.887 453 T HA 0.592 4.942 4.350 0.000 0.000 0.292 453 T C -1.352 173.145 174.700 -0.339 0.000 1.087 453 T CA -0.646 61.344 62.100 -0.183 0.000 1.009 453 T CB 1.301 70.124 68.868 -0.075 0.000 1.203 453 T HN 0.553 nan 8.240 nan 0.000 0.518 454 W N 0.764 122.051 121.300 -0.022 0.000 2.656 454 W HA 0.549 5.209 4.660 0.000 0.000 0.327 454 W C -0.065 176.450 176.519 -0.007 0.000 1.041 454 W CA -0.428 56.908 57.345 -0.015 0.000 1.229 454 W CB 1.078 30.524 29.460 -0.023 0.000 1.397 454 W HN 0.794 nan 8.180 nan 0.000 0.479 455 N N 1.990 120.828 118.700 0.229 0.000 2.714 455 N HA -0.240 4.500 4.740 0.000 0.000 0.252 455 N C 0.281 175.841 175.510 0.084 0.000 1.014 455 N CA 1.672 54.808 53.050 0.143 0.000 0.735 455 N CB -1.582 36.995 38.487 0.151 0.000 0.924 455 N HN 0.540 nan 8.380 nan 0.000 0.540 456 S N -2.854 112.873 115.700 0.045 0.000 3.473 456 S HA -0.186 4.284 4.470 0.000 0.000 0.339 456 S C 1.395 176.011 174.600 0.026 0.000 1.148 456 S CA 1.958 60.168 58.200 0.017 0.000 0.969 456 S CB -1.460 61.748 63.200 0.015 0.000 0.936 456 S HN 1.578 nan 8.310 nan 0.000 0.530 457 G N -0.960 107.871 108.800 0.052 0.000 2.213 457 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 457 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 457 G C 0.684 175.617 174.900 0.056 0.000 0.992 457 G CA 0.474 45.604 45.100 0.050 0.000 0.632 457 G HN 0.800 nan 8.290 nan 0.000 0.511 458 S N -0.648 115.090 115.700 0.062 0.000 2.561 458 S HA 0.292 4.762 4.470 0.000 0.000 0.225 458 S C 0.453 175.087 174.600 0.057 0.000 0.977 458 S CA 0.913 59.144 58.200 0.052 0.000 0.926 458 S CB 0.154 63.384 63.200 0.050 0.000 0.769 458 S HN 0.640 nan 8.310 nan 0.000 0.533 459 L N 1.840 123.116 121.223 0.087 0.000 2.353 459 L HA 0.462 4.803 4.340 0.000 0.000 0.270 459 L C 0.533 177.446 176.870 0.072 0.000 1.003 459 L CA -0.029 54.850 54.840 0.064 0.000 0.862 459 L CB 1.052 43.160 42.059 0.083 0.000 1.221 459 L HN 0.024 nan 8.230 nan 0.000 0.430 460 S N 0.597 116.309 115.700 0.021 0.000 2.589 460 S HA 0.225 4.696 4.470 0.000 0.000 0.235 460 S C 0.745 175.322 174.600 -0.038 0.000 1.051 460 S CA 0.209 58.418 58.200 0.016 0.000 0.978 460 S CB 0.068 63.278 63.200 0.017 0.000 0.929 460 S HN 0.536 nan 8.310 nan 0.000 0.523 461 S N 0.840 116.504 115.700 -0.060 0.000 2.632 461 S HA 0.521 4.991 4.470 0.000 0.000 0.271 461 S C 1.202 175.716 174.600 -0.143 0.000 1.260 461 S CA 0.561 58.708 58.200 -0.088 0.000 1.010 461 S CB 0.291 63.452 63.200 -0.065 0.000 0.965 461 S HN 1.617 nan 8.310 nan 0.000 0.534 462 G N 1.295 109.992 108.800 -0.172 0.000 2.225 462 G HA2 -0.180 3.780 3.960 0.000 0.000 0.267 462 G HA3 -0.180 3.780 3.960 0.000 0.000 0.267 462 G C -0.120 174.589 174.900 -0.318 0.000 1.024 462 G CA 0.355 45.321 45.100 -0.224 0.000 0.784 462 G HN 0.942 nan 8.290 nan 0.000 0.507 463 V N 1.234 120.941 119.914 -0.345 0.000 2.547 463 V HA 0.641 4.762 4.120 0.000 0.000 0.299 463 V C -0.119 175.706 176.094 -0.449 0.000 1.040 463 V CA -0.978 61.142 62.300 -0.301 0.000 0.913 463 V CB 1.867 33.627 31.823 -0.105 0.000 0.992 463 V HN 0.377 nan 8.190 nan 0.000 0.449 464 H N 1.899 120.918 119.070 -0.086 0.000 2.906 464 H HA 0.417 4.973 4.556 0.000 0.000 0.324 464 H C -0.677 174.457 175.328 -0.324 0.000 0.973 464 H CA -0.366 55.517 56.048 -0.276 0.000 1.321 464 H CB 1.978 31.540 29.762 -0.334 0.000 1.535 464 H HN 0.547 nan 8.280 nan 0.000 0.518 465 T N 4.999 119.425 114.554 -0.214 0.000 2.770 465 T HA 0.350 4.700 4.350 0.000 0.000 0.283 465 T C 0.166 174.728 174.700 -0.230 0.000 0.988 465 T CA -0.491 61.558 62.100 -0.085 0.000 0.957 465 T CB 0.254 69.136 68.868 0.023 0.000 0.930 465 T HN 0.154 nan 8.240 nan 0.000 0.443 466 F N 3.201 123.220 119.950 0.114 0.000 2.378 466 F HA 0.468 4.995 4.527 0.000 0.000 0.325 466 F C -1.793 174.057 175.800 0.085 0.000 1.097 466 F CA -2.580 55.475 58.000 0.091 0.000 1.079 466 F CB -0.005 39.044 39.000 0.081 0.000 1.240 466 F HN 0.315 nan 8.300 nan 0.000 0.519 467 P HA 0.202 nan 4.420 nan 0.000 0.271 467 P C -0.943 176.474 177.300 0.195 0.000 1.216 467 P CA -0.282 62.921 63.100 0.172 0.000 0.776 467 P CB 0.535 32.320 31.700 0.142 0.000 0.881 468 A N 2.515 125.441 122.820 0.177 0.000 2.386 468 A HA 0.483 4.803 4.320 0.000 0.000 0.248 468 A C 0.161 177.873 177.584 0.214 0.000 1.082 468 A CA -0.101 52.063 52.037 0.213 0.000 0.789 468 A CB -0.101 19.028 19.000 0.216 0.000 1.025 468 A HN 0.469 nan 8.150 nan 0.000 0.490 469 V N -0.002 120.031 119.914 0.198 0.000 3.001 469 V HA 0.734 4.854 4.120 0.000 0.000 0.314 469 V C -0.609 175.532 176.094 0.078 0.000 1.099 469 V CA -1.226 61.160 62.300 0.142 0.000 0.989 469 V CB 1.521 33.391 31.823 0.079 0.000 1.040 469 V HN 0.729 nan 8.190 nan 0.000 0.434 470 L N 2.805 124.018 121.223 -0.017 0.000 2.290 470 L HA 0.540 4.881 4.340 0.000 0.000 0.284 470 L C 0.045 176.838 176.870 -0.128 0.000 1.078 470 L CA 0.574 55.294 54.840 -0.200 0.000 0.815 470 L CB 0.797 42.732 42.059 -0.207 0.000 1.162 470 L HN 1.004 nan 8.230 nan 0.000 0.435 471 Q N 2.528 122.237 119.800 -0.152 0.000 2.337 471 Q HA 0.305 4.645 4.340 0.000 0.000 0.264 471 Q C -0.365 175.571 176.000 -0.106 0.000 1.007 471 Q CA -0.288 55.460 55.803 -0.092 0.000 0.727 471 Q CB 0.936 29.642 28.738 -0.053 0.000 1.256 471 Q HN 0.723 nan 8.270 nan 0.000 0.467 472 S N 4.379 120.023 115.700 -0.094 0.000 3.628 472 S HA -0.176 4.294 4.470 0.000 0.000 0.373 472 S C -0.133 174.389 174.600 -0.130 0.000 0.968 472 S CA 1.091 59.235 58.200 -0.093 0.000 1.215 472 S CB -1.034 62.126 63.200 -0.067 0.000 0.912 472 S HN 1.048 nan 8.310 nan 0.000 0.495 473 D N -2.431 117.869 120.400 -0.168 0.000 2.705 473 D HA -0.208 4.432 4.640 0.000 0.000 0.187 473 D C 0.100 176.226 176.300 -0.290 0.000 1.015 473 D CA 1.872 55.738 54.000 -0.224 0.000 1.030 473 D CB -0.954 39.717 40.800 -0.216 0.000 1.100 473 D HN 0.607 nan 8.370 nan 0.000 0.439 474 L N -0.115 120.952 121.223 -0.259 0.000 2.330 474 L HA 0.506 4.846 4.340 0.000 0.000 0.271 474 L C 0.130 176.758 176.870 -0.404 0.000 1.013 474 L CA -1.086 53.604 54.840 -0.250 0.000 0.816 474 L CB 0.892 42.885 42.059 -0.110 0.000 1.287 474 L HN -0.221 nan 8.230 nan 0.000 0.435 475 Y N -0.128 119.964 120.300 -0.347 0.000 2.301 475 Y HA 0.448 4.998 4.550 0.000 0.000 0.325 475 Y C 0.394 175.969 175.900 -0.541 0.000 1.203 475 Y CA -0.193 57.566 58.100 -0.569 0.000 1.255 475 Y CB 1.593 39.426 38.460 -1.045 0.000 1.232 475 Y HN 0.407 nan 8.280 nan 0.000 0.501 476 T N 4.690 119.226 114.554 -0.030 0.000 2.916 476 T HA 0.640 4.990 4.350 0.000 0.000 0.298 476 T C -1.433 173.396 174.700 0.214 0.000 1.031 476 T CA -0.750 61.424 62.100 0.122 0.000 0.993 476 T CB 1.243 70.160 68.868 0.082 0.000 1.045 476 T HN 0.616 nan 8.240 nan 0.000 0.454 477 L N 1.813 123.203 121.223 0.277 0.000 2.469 477 L HA 0.915 5.255 4.340 0.000 0.000 0.256 477 L C -1.236 175.758 176.870 0.207 0.000 1.006 477 L CA -0.576 54.414 54.840 0.250 0.000 0.832 477 L CB 2.171 44.404 42.059 0.290 0.000 1.421 477 L HN 0.812 nan 8.230 nan 0.000 0.410 478 S N 1.067 116.913 115.700 0.242 0.000 2.595 478 S HA 0.803 5.273 4.470 0.000 0.000 0.281 478 S C -0.976 173.858 174.600 0.390 0.000 1.117 478 S CA -0.628 57.723 58.200 0.252 0.000 0.873 478 S CB 1.777 65.087 63.200 0.184 0.000 1.108 478 S HN 0.801 nan 8.310 nan 0.000 0.477 479 S N 0.742 116.667 115.700 0.374 0.000 2.547 479 S HA 0.760 5.230 4.470 0.000 0.000 0.281 479 S C -0.826 174.084 174.600 0.515 0.000 1.118 479 S CA -0.414 58.058 58.200 0.453 0.000 0.947 479 S CB 1.295 64.742 63.200 0.412 0.000 1.053 479 S HN 1.421 nan 8.310 nan 0.000 0.482 480 S N 2.665 118.615 115.700 0.417 0.000 2.537 480 S HA 0.848 5.318 4.470 0.000 0.000 0.301 480 S C -0.817 173.739 174.600 -0.072 0.000 1.092 480 S CA -0.718 57.609 58.200 0.211 0.000 1.048 480 S CB 1.558 64.914 63.200 0.259 0.000 1.053 480 S HN 1.077 nan 8.310 nan 0.000 0.501 481 V N 1.969 121.638 119.914 -0.407 0.000 2.686 481 V HA 0.709 4.829 4.120 0.000 0.000 0.306 481 V C -1.001 174.840 176.094 -0.422 0.000 1.065 481 V CA -0.114 61.810 62.300 -0.626 0.000 0.894 481 V CB 2.183 33.177 31.823 -1.381 0.000 1.004 481 V HN 1.135 nan 8.190 nan 0.000 0.424 482 T N 6.329 120.711 114.554 -0.286 0.000 2.797 482 T HA 0.737 5.087 4.350 0.000 0.000 0.279 482 T C -0.475 174.128 174.700 -0.162 0.000 0.991 482 T CA -0.266 61.724 62.100 -0.185 0.000 0.979 482 T CB 1.371 70.180 68.868 -0.097 0.000 0.943 482 T HN 1.150 nan 8.240 nan 0.000 0.444 483 V N 0.246 120.087 119.914 -0.122 0.000 3.160 483 V HA 0.875 4.995 4.120 0.000 0.000 0.310 483 V C 0.215 176.301 176.094 -0.014 0.000 1.181 483 V CA -1.319 60.941 62.300 -0.067 0.000 1.047 483 V CB 1.390 33.181 31.823 -0.054 0.000 1.068 483 V HN 0.900 nan 8.190 nan 0.000 0.441 484 T N -0.967 113.592 114.554 0.009 0.000 2.898 484 T HA 0.241 4.591 4.350 0.000 0.000 0.301 484 T C 1.079 175.814 174.700 0.059 0.000 1.049 484 T CA 0.490 62.605 62.100 0.025 0.000 1.095 484 T CB 0.979 69.859 68.868 0.020 0.000 0.976 484 T HN 0.866 nan 8.240 nan 0.000 0.539 485 S N 1.203 116.939 115.700 0.060 0.000 2.469 485 S HA -0.098 4.372 4.470 0.000 0.000 0.238 485 S C 2.199 176.842 174.600 0.071 0.000 0.998 485 S CA 1.083 59.335 58.200 0.086 0.000 0.957 485 S CB -0.532 62.707 63.200 0.065 0.000 0.764 485 S HN 0.951 nan 8.310 nan 0.000 0.514 486 S N 0.295 116.024 115.700 0.048 0.000 2.527 486 S HA 0.025 4.495 4.470 0.000 0.000 0.222 486 S C 1.544 176.166 174.600 0.037 0.000 0.985 486 S CA 0.618 58.836 58.200 0.029 0.000 0.921 486 S CB -0.371 62.840 63.200 0.018 0.000 0.772 486 S HN 0.395 nan 8.310 nan 0.000 0.529 487 T N 0.098 114.693 114.554 0.070 0.000 2.939 487 T HA 0.136 4.486 4.350 0.000 0.000 0.254 487 T C -0.137 174.653 174.700 0.151 0.000 1.041 487 T CA 0.500 62.654 62.100 0.091 0.000 1.142 487 T CB -0.089 68.833 68.868 0.090 0.000 0.874 487 T HN 0.654 nan 8.240 nan 0.000 0.452 488 W N 2.839 124.130 121.300 -0.014 0.000 2.819 488 W HA 0.441 5.101 4.660 0.000 0.000 0.337 488 W C -2.271 174.246 176.519 -0.003 0.000 1.077 488 W CA -2.257 55.083 57.345 -0.008 0.000 1.226 488 W CB 1.626 31.076 29.460 -0.017 0.000 1.419 488 W HN -0.194 nan 8.180 nan 0.000 0.502 489 P HA -0.073 nan 4.420 nan 0.000 0.245 489 P C 1.179 178.145 177.300 -0.557 0.000 1.212 489 P CA 1.105 63.365 63.100 -1.399 0.000 0.774 489 P CB 0.130 30.953 31.700 -1.461 0.000 0.999 490 S N -0.812 114.722 115.700 -0.277 0.000 2.387 490 S HA -0.198 4.272 4.470 0.000 0.000 0.230 490 S C 1.148 175.697 174.600 -0.086 0.000 1.035 490 S CA 0.632 58.746 58.200 -0.144 0.000 1.014 490 S CB -0.833 62.322 63.200 -0.076 0.000 0.836 490 S HN 0.370 nan 8.310 nan 0.000 0.466 491 Q N 1.761 121.539 119.800 -0.037 0.000 2.312 491 Q HA 0.469 4.809 4.340 0.000 0.000 0.263 491 Q C -0.659 175.405 176.000 0.107 0.000 0.995 491 Q CA -0.699 55.126 55.803 0.037 0.000 0.853 491 Q CB 1.775 30.557 28.738 0.073 0.000 1.300 491 Q HN 0.482 nan 8.270 nan 0.000 0.448 492 S N 3.069 118.837 115.700 0.113 0.000 2.576 492 S HA 0.432 4.902 4.470 0.000 0.000 0.276 492 S C -0.203 174.561 174.600 0.273 0.000 1.339 492 S CA -0.417 57.901 58.200 0.198 0.000 1.039 492 S CB 0.545 63.826 63.200 0.136 0.000 0.902 492 S HN 0.486 nan 8.310 nan 0.000 0.516 493 I N 1.973 122.763 120.570 0.366 0.000 2.466 493 I HA 0.433 4.603 4.170 0.000 0.000 0.289 493 I C -0.111 176.198 176.117 0.320 0.000 1.026 493 I CA -0.015 61.468 61.300 0.306 0.000 1.078 493 I CB 2.116 40.232 38.000 0.193 0.000 1.249 493 I HN 0.783 nan 8.210 nan 0.000 0.429 494 T N 4.249 118.987 114.554 0.307 0.000 2.861 494 T HA 0.309 4.659 4.350 0.000 0.000 0.287 494 T C -0.931 173.818 174.700 0.082 0.000 1.003 494 T CA -0.407 61.811 62.100 0.196 0.000 0.977 494 T CB 1.566 70.498 68.868 0.107 0.000 0.996 494 T HN 0.646 nan 8.240 nan 0.000 0.448 495 c N 4.176 122.678 118.600 -0.163 0.000 2.369 495 c HA 0.598 5.168 4.570 0.000 0.000 0.358 495 c C -0.235 173.640 174.090 -0.358 0.000 1.274 495 c CA -0.663 55.291 56.329 -0.625 0.000 1.935 495 c CB -1.407 40.659 42.510 -0.740 0.000 2.431 495 c HN 0.944 nan 8.230 nan 0.000 0.545 496 N N 3.745 122.225 118.700 -0.366 0.000 2.407 496 N HA 0.610 5.350 4.740 0.000 0.000 0.277 496 N C -1.439 173.927 175.510 -0.240 0.000 0.995 496 N CA -0.560 52.356 53.050 -0.223 0.000 0.903 496 N CB 1.851 40.250 38.487 -0.147 0.000 1.218 496 N HN 0.420 nan 8.380 nan 0.000 0.487 497 V N 1.101 120.897 119.914 -0.197 0.000 2.444 497 V HA 0.785 4.905 4.120 0.000 0.000 0.294 497 V C -0.367 175.641 176.094 -0.143 0.000 1.022 497 V CA -0.791 61.392 62.300 -0.194 0.000 0.850 497 V CB 1.254 32.945 31.823 -0.219 0.000 0.992 497 V HN 0.826 nan 8.190 nan 0.000 0.426 498 A N 3.253 125.997 122.820 -0.127 0.000 2.324 498 A HA 0.723 5.044 4.320 0.000 0.000 0.330 498 A C -0.534 177.016 177.584 -0.057 0.000 1.165 498 A CA -0.480 51.508 52.037 -0.083 0.000 0.813 498 A CB 0.753 19.705 19.000 -0.079 0.000 1.197 498 A HN 0.976 nan 8.150 nan 0.000 0.484 499 H N 3.969 122.950 119.070 -0.149 0.000 2.791 499 H HA 0.272 4.828 4.556 0.000 0.000 0.272 499 H C -2.317 172.955 175.328 -0.093 0.000 1.188 499 H CA -1.800 54.156 56.048 -0.153 0.000 1.436 499 H CB 1.605 31.277 29.762 -0.150 0.000 1.467 499 H HN 0.380 nan 8.280 nan 0.000 0.500 500 P HA -0.200 nan 4.420 nan 0.000 0.216 500 P C 1.455 178.587 177.300 -0.280 0.000 1.157 500 P CA 2.151 65.118 63.100 -0.223 0.000 0.880 500 P CB 0.203 31.793 31.700 -0.184 0.000 0.791 501 A N -0.205 122.324 122.820 -0.485 0.000 1.986 501 A HA -0.209 4.111 4.320 0.000 0.000 0.220 501 A C 2.134 179.604 177.584 -0.191 0.000 1.171 501 A CA 2.471 54.297 52.037 -0.351 0.000 0.640 501 A CB -1.446 17.310 19.000 -0.407 0.000 0.811 501 A HN 0.383 nan 8.150 nan 0.000 0.451 502 S N -2.459 113.140 115.700 -0.168 0.000 2.554 502 S HA 0.305 4.775 4.470 0.000 0.000 0.226 502 S C 0.546 175.159 174.600 0.021 0.000 0.980 502 S CA 0.720 58.950 58.200 0.051 0.000 0.939 502 S CB -0.231 63.128 63.200 0.266 0.000 0.832 502 S HN 0.739 nan 8.310 nan 0.000 0.486 503 S N 1.595 117.273 115.700 -0.036 0.000 3.581 503 S HA -0.138 4.332 4.470 0.000 0.000 0.354 503 S C 0.385 174.982 174.600 -0.006 0.000 1.059 503 S CA 1.017 59.200 58.200 -0.028 0.000 1.060 503 S CB -2.456 60.732 63.200 -0.020 0.000 0.908 503 S HN 1.126 nan 8.310 nan 0.000 0.475 504 T N -1.532 113.029 114.554 0.013 0.000 2.932 504 T HA 0.770 5.120 4.350 0.000 0.000 0.289 504 T C -0.761 173.934 174.700 -0.010 0.000 1.039 504 T CA -0.899 61.209 62.100 0.012 0.000 1.024 504 T CB 2.537 71.426 68.868 0.035 0.000 1.090 504 T HN 0.307 nan 8.240 nan 0.000 0.496 505 K N 1.322 121.707 120.400 -0.026 0.000 2.588 505 K HA 0.546 4.866 4.320 0.000 0.000 0.250 505 K C -1.413 175.157 176.600 -0.051 0.000 0.972 505 K CA -0.810 55.449 56.287 -0.046 0.000 0.821 505 K CB 1.842 34.315 32.500 -0.045 0.000 1.249 505 K HN 0.797 nan 8.250 nan 0.000 0.442 506 V N -0.360 119.510 119.914 -0.072 0.000 2.823 506 V HA 0.678 4.798 4.120 0.000 0.000 0.312 506 V C -1.053 174.991 176.094 -0.084 0.000 1.072 506 V CA -0.741 61.517 62.300 -0.069 0.000 0.937 506 V CB 1.988 33.764 31.823 -0.078 0.000 1.013 506 V HN 0.657 nan 8.190 nan 0.000 0.430 507 D N 2.125 122.489 120.400 -0.061 0.000 2.248 507 D HA 0.649 5.289 4.640 0.000 0.000 0.246 507 D C -0.895 175.379 176.300 -0.043 0.000 1.027 507 D CA -0.343 53.621 54.000 -0.060 0.000 0.853 507 D CB 2.357 43.139 40.800 -0.031 0.000 1.243 507 D HN 0.714 nan 8.370 nan 0.000 0.462 508 K N 1.463 121.834 120.400 -0.047 0.000 2.613 508 K HA 0.206 4.526 4.320 0.000 0.000 0.248 508 K C -0.910 175.716 176.600 0.044 0.000 0.959 508 K CA -0.670 55.615 56.287 -0.004 0.000 0.855 508 K CB 1.089 33.576 32.500 -0.022 0.000 1.143 508 K HN 0.184 nan 8.250 nan 0.000 0.437 509 K N 4.649 125.098 120.400 0.081 0.000 2.298 509 K HA 0.230 4.550 4.320 0.000 0.000 0.280 509 K C -0.214 176.492 176.600 0.176 0.000 1.032 509 K CA -0.501 55.868 56.287 0.136 0.000 0.958 509 K CB 0.441 33.016 32.500 0.125 0.000 0.978 509 K HN 0.502 nan 8.250 nan 0.000 0.472 510 I N 0.000 120.715 120.570 0.242 0.000 2.984 510 I HA 0.000 4.170 4.170 0.000 0.000 0.288 510 I CA 0.000 61.449 61.300 0.249 0.000 1.566 510 I CB 0.000 38.083 38.000 0.139 0.000 1.214 510 I HN 0.000 nan 8.210 nan 0.000 0.494