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 1fnv_1_B DATA FIRST_RESID 301 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 176.120 176.000 0.200 0.000 1.003 301 Q CA 0.000 55.888 55.803 0.142 0.000 1.022 301 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 302 Q N 2.117 122.029 119.800 0.188 0.000 2.195 302 Q HA 0.389 4.729 4.340 -0.000 0.000 0.250 302 Q C -0.884 175.155 176.000 0.065 0.000 0.988 302 Q CA -0.521 55.353 55.803 0.118 0.000 0.911 302 Q CB 0.908 29.677 28.738 0.052 0.000 1.258 302 Q HN 0.576 nan 8.270 nan 0.000 0.475 303 D N 3.480 123.833 120.400 -0.079 0.000 2.662 303 D HA 0.039 4.679 4.640 -0.000 0.000 0.233 303 D C -1.876 174.177 176.300 -0.413 0.000 1.129 303 D CA 0.068 53.886 54.000 -0.303 0.000 0.851 303 D CB 0.047 40.722 40.800 -0.207 0.000 1.152 303 D HN 0.298 nan 8.370 nan 0.000 0.507 304 P HA -0.003 nan 4.420 nan 0.000 0.269 304 P C -0.442 176.583 177.300 -0.457 0.000 1.217 304 P CA -0.196 62.388 63.100 -0.861 0.000 0.783 304 P CB 0.703 31.279 31.700 -1.874 0.000 0.898 305 D N 0.956 121.187 120.400 -0.281 0.000 2.168 305 D HA 0.254 4.894 4.640 -0.000 0.000 0.246 305 D C -1.734 174.502 176.300 -0.107 0.000 1.050 305 D CA -2.482 51.434 54.000 -0.141 0.000 0.857 305 D CB 0.742 41.503 40.800 -0.065 0.000 1.169 305 D HN 0.057 nan 8.370 nan 0.000 0.453 306 P HA -0.109 nan 4.420 nan 0.000 0.231 306 P C 0.335 177.646 177.300 0.018 0.000 1.154 306 P CA 0.916 64.013 63.100 -0.005 0.000 0.762 306 P CB 0.128 31.834 31.700 0.010 0.000 0.790 307 S N -2.899 112.809 115.700 0.013 0.000 2.505 307 S HA 0.074 4.543 4.470 -0.000 0.000 0.216 307 S C 1.590 176.228 174.600 0.064 0.000 1.018 307 S CA -0.219 58.003 58.200 0.036 0.000 0.911 307 S CB -0.407 62.809 63.200 0.027 0.000 0.818 307 S HN 0.142 nan 8.310 nan 0.000 0.497 308 Q N 0.840 120.677 119.800 0.061 0.000 2.403 308 Q HA 0.332 4.672 4.340 -0.000 0.000 0.203 308 Q C -0.204 175.931 176.000 0.225 0.000 0.932 308 Q CA 0.105 55.984 55.803 0.127 0.000 0.945 308 Q CB -0.069 28.738 28.738 0.115 0.000 1.045 308 Q HN 0.552 nan 8.270 nan 0.000 0.511 309 L N 1.213 122.543 121.223 0.177 0.000 2.371 309 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 309 L C 0.227 177.324 176.870 0.379 0.000 1.124 309 L CA -0.377 54.617 54.840 0.258 0.000 0.816 309 L CB 0.531 42.700 42.059 0.183 0.000 1.129 309 L HN 0.197 nan 8.230 nan 0.000 0.448 310 H N 2.683 121.890 119.070 0.229 0.000 2.652 310 H HA 0.266 4.822 4.556 -0.000 0.000 0.349 310 H C -0.446 174.968 175.328 0.143 0.000 1.099 310 H CA -0.767 55.400 56.048 0.198 0.000 1.417 310 H CB 0.868 30.788 29.762 0.262 0.000 1.457 310 H HN 0.415 nan 8.280 nan 0.000 0.568 311 R N 1.489 122.081 120.500 0.153 0.000 2.215 311 R HA 0.049 4.388 4.340 -0.000 0.000 0.336 311 R C 1.095 177.300 176.300 -0.159 0.000 0.996 311 R CA -0.253 55.834 56.100 -0.021 0.000 0.847 311 R CB 1.020 31.321 30.300 0.002 0.000 1.127 311 R HN 0.746 nan 8.270 nan 0.000 0.465 312 S N 0.882 116.268 115.700 -0.524 0.000 2.481 312 S HA -0.243 4.227 4.470 -0.000 0.000 0.253 312 S C 1.642 176.124 174.600 -0.196 0.000 0.998 312 S CA 1.716 59.569 58.200 -0.578 0.000 0.972 312 S CB -0.238 62.320 63.200 -1.070 0.000 0.751 312 S HN 0.659 nan 8.310 nan 0.000 0.515 313 S N 1.099 116.720 115.700 -0.132 0.000 2.496 313 S HA 0.255 4.725 4.470 -0.000 0.000 0.224 313 S C 1.610 176.199 174.600 -0.020 0.000 0.996 313 S CA 0.247 58.411 58.200 -0.059 0.000 0.927 313 S CB -0.541 62.628 63.200 -0.052 0.000 0.774 313 S HN 0.550 nan 8.310 nan 0.000 0.524 314 L N 1.339 122.557 121.223 -0.008 0.000 2.375 314 L HA 0.231 4.571 4.340 -0.000 0.000 0.215 314 L C 0.360 177.259 176.870 0.048 0.000 1.108 314 L CA -0.020 54.831 54.840 0.019 0.000 0.830 314 L CB -0.166 41.907 42.059 0.023 0.000 0.959 314 L HN 0.160 nan 8.230 nan 0.000 0.457 315 V N 1.922 121.886 119.914 0.083 0.000 2.529 315 V HA -0.088 4.032 4.120 -0.000 0.000 0.292 315 V C 1.296 177.441 176.094 0.084 0.000 1.028 315 V CA 0.203 62.588 62.300 0.141 0.000 1.074 315 V CB 1.022 33.005 31.823 0.267 0.000 0.958 315 V HN 0.418 nan 8.190 nan 0.000 0.481 316 K N 4.212 124.633 120.400 0.035 0.000 2.005 316 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 316 K C 0.622 177.229 176.600 0.011 0.000 1.044 316 K CA 0.950 57.240 56.287 0.004 0.000 0.942 316 K CB 0.013 32.493 32.500 -0.033 0.000 0.727 316 K HN 0.511 nan 8.250 nan 0.000 0.439 317 N N 1.553 120.233 118.700 -0.034 0.000 2.920 317 N HA 0.059 4.799 4.740 -0.000 0.000 0.310 317 N C 0.614 176.199 175.510 0.125 0.000 1.384 317 N CA -0.088 52.964 53.050 0.004 0.000 1.083 317 N CB 1.011 39.447 38.487 -0.084 0.000 1.389 317 N HN 0.139 nan 8.380 nan 0.000 0.521 318 L N 1.712 123.053 121.223 0.197 0.000 2.042 318 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 318 L C 2.555 179.619 176.870 0.324 0.000 1.076 318 L CA 1.906 56.937 54.840 0.318 0.000 0.749 318 L CB -0.435 41.791 42.059 0.277 0.000 0.893 318 L HN 0.351 nan 8.230 nan 0.000 0.432 319 Q N -0.203 119.760 119.800 0.272 0.000 2.165 319 Q HA -0.354 3.986 4.340 -0.000 0.000 0.215 319 Q C 1.631 177.913 176.000 0.469 0.000 1.010 319 Q CA 2.447 58.445 55.803 0.325 0.000 0.896 319 Q CB -1.867 27.090 28.738 0.364 0.000 0.956 319 Q HN 0.630 nan 8.270 nan 0.000 0.413 320 N N 0.803 119.787 118.700 0.475 0.000 2.405 320 N HA -0.118 4.621 4.740 -0.000 0.000 0.189 320 N C 1.657 177.399 175.510 0.387 0.000 1.021 320 N CA 1.407 54.749 53.050 0.487 0.000 0.891 320 N CB -0.162 38.540 38.487 0.359 0.000 0.955 320 N HN 0.371 nan 8.380 nan 0.000 0.443 321 I N -0.363 120.357 120.570 0.250 0.000 2.716 321 I HA -0.152 4.018 4.170 -0.000 0.000 0.259 321 I C 2.087 178.171 176.117 -0.055 0.000 1.172 321 I CA 0.355 61.648 61.300 -0.011 0.000 1.478 321 I CB -1.139 36.697 38.000 -0.273 0.000 1.104 321 I HN 0.058 nan 8.210 nan 0.000 0.439 322 Y N 2.329 122.567 120.300 -0.104 0.000 2.070 322 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 322 Y C 2.391 178.242 175.900 -0.082 0.000 1.148 322 Y CA 1.598 59.605 58.100 -0.157 0.000 1.125 322 Y CB -1.001 37.320 38.460 -0.232 0.000 0.975 322 Y HN 0.031 nan 8.280 nan 0.000 0.492 323 F N -0.002 119.904 119.950 -0.074 0.000 2.250 323 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 323 F C 2.246 177.996 175.800 -0.083 0.000 1.077 323 F CA 1.145 59.045 58.000 -0.166 0.000 1.348 323 F CB -0.787 38.209 39.000 -0.006 0.000 1.040 323 F HN 0.077 nan 8.300 nan 0.000 0.509 324 L N -1.836 119.476 121.223 0.148 0.000 2.141 324 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 324 L C 1.630 178.405 176.870 -0.158 0.000 1.094 324 L CA 1.300 56.137 54.840 -0.005 0.000 0.763 324 L CB -0.524 41.539 42.059 0.007 0.000 0.908 324 L HN 0.166 nan 8.230 nan 0.000 0.437 325 Y N -1.619 118.703 120.300 0.038 0.000 2.442 325 Y HA 0.023 4.572 4.550 -0.000 0.000 0.250 325 Y C 2.146 178.143 175.900 0.161 0.000 1.113 325 Y CA 0.011 58.235 58.100 0.206 0.000 1.273 325 Y CB 0.280 38.798 38.460 0.097 0.000 1.138 325 Y HN 0.038 nan 8.280 nan 0.000 0.522 326 E N 0.669 120.890 120.200 0.035 0.000 2.474 326 E HA 0.196 4.545 4.350 -0.000 0.000 0.195 326 E C 0.857 177.425 176.600 -0.055 0.000 1.039 326 E CA 0.033 56.361 56.400 -0.119 0.000 0.881 326 E CB 0.005 29.295 29.700 -0.683 0.000 0.970 326 E HN 0.262 nan 8.360 nan 0.000 0.486 327 G N -0.525 108.287 108.800 0.020 0.000 2.491 327 G HA2 0.264 4.223 3.960 -0.000 0.000 0.327 327 G HA3 0.264 4.223 3.960 -0.000 0.000 0.327 327 G C -0.827 174.095 174.900 0.037 0.000 1.189 327 G CA -0.740 44.383 45.100 0.038 0.000 0.956 327 G HN 0.021 nan 8.290 nan 0.000 0.491 328 D N 1.907 122.317 120.400 0.018 0.000 2.339 328 D HA 0.217 4.857 4.640 -0.000 0.000 0.256 328 D C -1.270 174.940 176.300 -0.151 0.000 1.214 328 D CA -0.510 53.471 54.000 -0.030 0.000 0.877 328 D CB 1.617 42.411 40.800 -0.011 0.000 1.111 328 D HN 0.124 nan 8.370 nan 0.000 0.478 329 P HA 0.053 nan 4.420 nan 0.000 0.288 329 P C -0.200 176.856 177.300 -0.407 0.000 1.291 329 P CA -0.448 62.321 63.100 -0.552 0.000 0.766 329 P CB 0.824 31.896 31.700 -1.046 0.000 1.242 330 V N -0.257 119.378 119.914 -0.465 0.000 2.612 330 V HA 0.536 4.655 4.120 -0.000 0.000 0.301 330 V C 0.392 176.172 176.094 -0.524 0.000 1.046 330 V CA -0.048 62.028 62.300 -0.373 0.000 0.946 330 V CB 1.164 32.806 31.823 -0.301 0.000 1.003 330 V HN 0.889 nan 8.190 nan 0.000 0.459 331 T N 0.428 114.661 114.554 -0.534 0.000 3.293 331 T HA 0.527 4.877 4.350 -0.000 0.000 0.320 331 T C -1.163 173.203 174.700 -0.556 0.000 0.995 331 T CA -0.665 61.178 62.100 -0.429 0.000 1.041 331 T CB 0.872 69.580 68.868 -0.266 0.000 1.058 331 T HN 0.680 nan 8.240 nan 0.000 0.453 332 H N 2.030 121.077 119.070 -0.037 0.000 2.877 332 H HA 0.457 5.013 4.556 -0.000 0.000 0.347 332 H C -0.775 174.554 175.328 0.002 0.000 1.042 332 H CA -0.614 55.425 56.048 -0.015 0.000 1.276 332 H CB 2.140 31.880 29.762 -0.038 0.000 1.681 332 H HN 0.658 nan 8.280 nan 0.000 0.521 333 E N 1.656 121.950 120.200 0.156 0.000 2.191 333 E HA 0.089 4.439 4.350 -0.000 0.000 0.278 333 E C 0.011 176.690 176.600 0.131 0.000 0.972 333 E CA -0.812 55.667 56.400 0.133 0.000 0.804 333 E CB 1.806 31.571 29.700 0.109 0.000 1.110 333 E HN 0.596 nan 8.360 nan 0.000 0.394 334 N N 0.961 119.762 118.700 0.170 0.000 2.560 334 N HA -0.206 4.534 4.740 -0.000 0.000 0.296 334 N C -1.263 174.250 175.510 0.006 0.000 1.257 334 N CA 0.835 53.877 53.050 -0.013 0.000 0.717 334 N CB -0.674 37.660 38.487 -0.255 0.000 0.951 334 N HN 0.387 nan 8.380 nan 0.000 0.542 335 V N -1.027 118.921 119.914 0.057 0.000 3.188 335 V HA 0.829 4.949 4.120 -0.000 0.000 0.305 335 V C -0.372 175.830 176.094 0.180 0.000 1.232 335 V CA -1.050 61.311 62.300 0.101 0.000 1.043 335 V CB 2.181 34.079 31.823 0.124 0.000 1.068 335 V HN 0.483 nan 8.190 nan 0.000 0.439 336 K N 1.610 122.108 120.400 0.163 0.000 2.345 336 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 336 K C 0.137 176.705 176.600 -0.053 0.000 0.934 336 K CA 0.211 56.561 56.287 0.105 0.000 0.801 336 K CB 2.038 34.550 32.500 0.021 0.000 1.137 336 K HN 1.312 nan 8.250 nan 0.000 0.424 337 S N 1.382 116.892 115.700 -0.316 0.000 2.587 337 S HA 0.157 4.627 4.470 -0.000 0.000 0.260 337 S C 0.767 175.141 174.600 -0.377 0.000 1.353 337 S CA 0.054 57.758 58.200 -0.827 0.000 0.995 337 S CB 0.970 63.701 63.200 -0.781 0.000 0.912 337 S HN 0.805 nan 8.310 nan 0.000 0.568 338 V N -3.272 116.437 119.914 -0.343 0.000 3.440 338 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 338 V C -0.537 175.471 176.094 -0.144 0.000 1.555 338 V CA 0.110 62.298 62.300 -0.185 0.000 1.095 338 V CB -0.798 30.944 31.823 -0.134 0.000 0.936 338 V HN 0.923 nan 8.190 nan 0.000 0.452 339 D N 0.290 120.592 120.400 -0.163 0.000 2.997 339 D HA 0.396 5.036 4.640 -0.000 0.000 0.276 339 D C -1.594 174.631 176.300 -0.125 0.000 1.141 339 D CA 0.033 53.965 54.000 -0.114 0.000 0.727 339 D CB 1.325 42.071 40.800 -0.090 0.000 1.306 339 D HN 0.593 nan 8.370 nan 0.000 0.439 340 Q N 1.196 120.939 119.800 -0.095 0.000 2.340 340 Q HA 0.505 4.845 4.340 -0.000 0.000 0.276 340 Q C -1.029 174.921 176.000 -0.082 0.000 1.048 340 Q CA -0.902 54.842 55.803 -0.098 0.000 0.832 340 Q CB 2.100 30.782 28.738 -0.093 0.000 1.373 340 Q HN 0.419 nan 8.270 nan 0.000 0.409 341 L N 2.093 123.260 121.223 -0.094 0.000 2.071 341 L HA 0.357 4.697 4.340 -0.000 0.000 0.201 341 L C -0.177 176.644 176.870 -0.082 0.000 1.076 341 L CA 1.466 56.258 54.840 -0.081 0.000 0.755 341 L CB 0.080 42.089 42.059 -0.083 0.000 0.915 341 L HN 0.764 nan 8.230 nan 0.000 0.445 342 L N -1.587 119.561 121.223 -0.124 0.000 2.286 342 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 342 L C 1.387 178.216 176.870 -0.069 0.000 1.012 342 L CA -0.511 54.278 54.840 -0.086 0.000 0.818 342 L CB 1.624 43.620 42.059 -0.104 0.000 1.337 342 L HN -0.218 nan 8.230 nan 0.000 0.438 343 S N -0.790 114.944 115.700 0.057 0.000 2.595 343 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 343 S C 0.732 175.402 174.600 0.118 0.000 0.974 343 S CA 0.472 58.718 58.200 0.077 0.000 0.942 343 S CB -0.550 62.702 63.200 0.087 0.000 0.766 343 S HN 0.663 nan 8.310 nan 0.000 0.536 344 H N 0.176 119.230 119.070 -0.026 0.000 2.575 344 H HA 0.441 4.996 4.556 -0.000 0.000 0.256 344 H C -1.031 174.271 175.328 -0.042 0.000 1.162 344 H CA -0.662 55.371 56.048 -0.025 0.000 0.969 344 H CB -0.476 29.271 29.762 -0.026 0.000 1.796 344 H HN 0.396 nan 8.280 nan 0.000 0.607 345 D N 0.381 120.600 120.400 -0.302 0.000 2.559 345 D HA 0.582 5.222 4.640 -0.000 0.000 0.250 345 D C -0.710 175.509 176.300 -0.136 0.000 1.135 345 D CA -0.814 53.032 54.000 -0.255 0.000 0.955 345 D CB 1.858 42.446 40.800 -0.354 0.000 1.442 345 D HN 0.116 nan 8.370 nan 0.000 0.471 346 L N -0.195 120.978 121.223 -0.083 0.000 2.422 346 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 346 L C -0.785 176.059 176.870 -0.044 0.000 0.984 346 L CA -1.028 53.776 54.840 -0.061 0.000 0.819 346 L CB 2.111 44.198 42.059 0.047 0.000 1.330 346 L HN 0.393 nan 8.230 nan 0.000 0.410 347 I N 1.408 121.869 120.570 -0.182 0.000 2.493 347 I HA 0.429 4.599 4.170 -0.000 0.000 0.298 347 I C -1.245 174.672 176.117 -0.332 0.000 0.998 347 I CA -0.641 60.582 61.300 -0.128 0.000 1.137 347 I CB 1.877 39.809 38.000 -0.114 0.000 1.310 347 I HN 0.378 nan 8.210 nan 0.000 0.445 348 Y N 2.827 123.078 120.300 -0.082 0.000 2.485 348 Y HA 0.288 4.838 4.550 -0.000 0.000 0.345 348 Y C 0.115 175.969 175.900 -0.077 0.000 0.998 348 Y CA -1.005 57.049 58.100 -0.077 0.000 1.059 348 Y CB 1.413 39.822 38.460 -0.085 0.000 1.234 348 Y HN 0.427 nan 8.280 nan 0.000 0.461 349 N N 2.260 120.986 118.700 0.043 0.000 3.083 349 N HA 0.417 5.157 4.740 -0.000 0.000 0.260 349 N C -1.510 173.994 175.510 -0.010 0.000 1.163 349 N CA -0.241 52.814 53.050 0.007 0.000 1.060 349 N CB 0.063 38.539 38.487 -0.018 0.000 1.345 349 N HN 0.485 nan 8.380 nan 0.000 0.515 350 V N -1.236 118.666 119.914 -0.019 0.000 3.102 350 V HA 0.775 4.895 4.120 -0.000 0.000 0.312 350 V C -0.082 176.047 176.094 0.058 0.000 1.135 350 V CA -0.811 61.413 62.300 -0.127 0.000 1.022 350 V CB 1.740 33.260 31.823 -0.504 0.000 1.056 350 V HN 0.213 nan 8.190 nan 0.000 0.436 351 S N -0.055 115.677 115.700 0.053 0.000 2.607 351 S HA 1.014 5.484 4.470 -0.000 0.000 0.303 351 S C 0.047 174.652 174.600 0.010 0.000 1.086 351 S CA 0.007 58.256 58.200 0.081 0.000 0.995 351 S CB 1.637 64.831 63.200 -0.010 0.000 1.084 351 S HN 1.674 nan 8.310 nan 0.000 0.507 352 G N 0.603 109.061 108.800 -0.570 0.000 2.600 352 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 352 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 352 G C -2.574 171.935 174.900 -0.653 0.000 1.408 352 G CA -0.934 43.678 45.100 -0.814 0.000 0.782 352 G HN 0.411 nan 8.290 nan 0.000 0.482 353 P HA -0.114 nan 4.420 nan 0.000 0.217 353 P C 0.444 177.597 177.300 -0.246 0.000 1.148 353 P CA 1.174 64.129 63.100 -0.242 0.000 0.834 353 P CB 0.309 31.926 31.700 -0.138 0.000 0.783 354 N N -1.925 116.591 118.700 -0.307 0.000 2.194 354 N HA 0.114 4.854 4.740 -0.000 0.000 0.231 354 N C -0.278 175.193 175.510 -0.064 0.000 1.247 354 N CA -0.113 52.815 53.050 -0.203 0.000 0.884 354 N CB 0.739 39.051 38.487 -0.292 0.000 1.146 354 N HN 0.342 nan 8.380 nan 0.000 0.516 355 Y N -1.322 118.980 120.300 0.002 0.000 2.609 355 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 355 Y C -1.033 174.874 175.900 0.012 0.000 1.129 355 Y CA -1.474 56.636 58.100 0.017 0.000 1.040 355 Y CB 0.592 39.090 38.460 0.064 0.000 1.310 355 Y HN -0.195 nan 8.280 nan 0.000 0.460 356 D N -0.414 120.132 120.400 0.243 0.000 2.651 356 D HA 0.266 4.906 4.640 -0.000 0.000 0.280 356 D C -0.853 175.522 176.300 0.125 0.000 1.496 356 D CA -0.347 53.740 54.000 0.145 0.000 0.792 356 D CB 0.477 41.305 40.800 0.047 0.000 1.144 356 D HN 0.407 nan 8.370 nan 0.000 0.470 357 K N 0.331 120.824 120.400 0.154 0.000 2.583 357 K HA 0.479 4.799 4.320 -0.000 0.000 0.260 357 K C -1.836 174.763 176.600 -0.002 0.000 0.931 357 K CA -0.561 55.761 56.287 0.058 0.000 0.849 357 K CB 2.462 34.979 32.500 0.028 0.000 1.347 357 K HN 0.116 nan 8.250 nan 0.000 0.425 358 L N 0.633 121.835 121.223 -0.036 0.000 2.350 358 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 358 L C -1.266 175.573 176.870 -0.052 0.000 1.015 358 L CA -0.367 54.399 54.840 -0.123 0.000 0.821 358 L CB 2.040 43.984 42.059 -0.190 0.000 1.370 358 L HN 0.644 nan 8.230 nan 0.000 0.416 359 K N 0.615 120.948 120.400 -0.112 0.000 2.482 359 K HA 0.699 5.019 4.320 -0.000 0.000 0.257 359 K C -1.758 174.765 176.600 -0.127 0.000 0.969 359 K CA -0.538 55.697 56.287 -0.087 0.000 0.842 359 K CB 2.171 34.599 32.500 -0.119 0.000 1.359 359 K HN 0.657 nan 8.250 nan 0.000 0.441 360 T N 1.824 116.312 114.554 -0.111 0.000 3.186 360 T HA 0.185 4.535 4.350 -0.000 0.000 0.320 360 T C -1.418 173.161 174.700 -0.202 0.000 0.955 360 T CA -0.641 61.364 62.100 -0.157 0.000 1.030 360 T CB 0.697 69.496 68.868 -0.115 0.000 1.013 360 T HN 0.536 nan 8.240 nan 0.000 0.454 361 E N 4.434 124.434 120.200 -0.333 0.000 2.376 361 E HA 0.266 4.616 4.350 -0.000 0.000 0.266 361 E C 0.011 176.507 176.600 -0.173 0.000 1.009 361 E CA 0.030 56.234 56.400 -0.326 0.000 0.902 361 E CB 1.174 30.539 29.700 -0.557 0.000 0.972 361 E HN 0.584 nan 8.360 nan 0.000 0.439 362 L N 1.968 123.151 121.223 -0.067 0.000 2.341 362 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 362 L C 1.846 178.752 176.870 0.059 0.000 1.022 362 L CA -0.747 54.079 54.840 -0.024 0.000 0.844 362 L CB 0.603 42.626 42.059 -0.059 0.000 1.436 362 L HN 0.474 nan 8.230 nan 0.000 0.483 363 K N 0.341 120.759 120.400 0.031 0.000 1.985 363 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 363 K C 0.057 176.679 176.600 0.037 0.000 1.047 363 K CA 1.877 58.183 56.287 0.032 0.000 0.932 363 K CB 0.131 32.638 32.500 0.012 0.000 0.716 363 K HN 0.807 nan 8.250 nan 0.000 0.439 364 N N -2.819 115.914 118.700 0.054 0.000 2.934 364 N HA -0.041 4.699 4.740 -0.000 0.000 0.253 364 N C 0.012 175.574 175.510 0.088 0.000 1.466 364 N CA -0.769 52.307 53.050 0.044 0.000 0.858 364 N CB 0.745 39.236 38.487 0.007 0.000 1.459 364 N HN -0.025 nan 8.380 nan 0.000 0.532 365 Q N -0.473 119.370 119.800 0.073 0.000 2.133 365 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 365 Q C 0.462 176.505 176.000 0.071 0.000 0.991 365 Q CA 2.305 58.155 55.803 0.078 0.000 0.867 365 Q CB -0.098 28.669 28.738 0.047 0.000 0.911 365 Q HN 0.684 nan 8.270 nan 0.000 0.417 366 E N 0.182 120.418 120.200 0.060 0.000 2.110 366 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 366 E C 1.728 178.390 176.600 0.102 0.000 0.988 366 E CA 1.437 57.874 56.400 0.063 0.000 0.804 366 E CB -0.183 29.544 29.700 0.046 0.000 0.745 366 E HN 0.444 nan 8.360 nan 0.000 0.458 367 M N -0.247 119.428 119.600 0.125 0.000 2.160 367 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 367 M C 2.105 178.571 176.300 0.276 0.000 1.073 367 M CA 1.513 56.939 55.300 0.210 0.000 1.142 367 M CB -0.047 32.638 32.600 0.141 0.000 1.358 367 M HN 0.176 nan 8.290 nan 0.000 0.422 368 A N 0.346 123.262 122.820 0.160 0.000 1.849 368 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 368 A C 1.941 179.637 177.584 0.187 0.000 1.202 368 A CA 2.573 54.695 52.037 0.143 0.000 0.629 368 A CB -1.856 17.185 19.000 0.069 0.000 0.834 368 A HN 0.684 nan 8.150 nan 0.000 0.447 369 T N -2.042 112.585 114.554 0.121 0.000 3.570 369 T HA 0.166 4.516 4.350 -0.000 0.000 0.258 369 T C 1.020 175.769 174.700 0.082 0.000 1.178 369 T CA 1.118 63.268 62.100 0.083 0.000 1.002 369 T CB -0.328 68.568 68.868 0.048 0.000 0.993 369 T HN 0.395 nan 8.240 nan 0.000 0.567 370 L N -1.636 119.682 121.223 0.157 0.000 2.577 370 L HA 0.433 4.773 4.340 -0.000 0.000 0.225 370 L C 0.695 177.482 176.870 -0.137 0.000 1.053 370 L CA 0.099 54.938 54.840 -0.001 0.000 0.866 370 L CB 0.497 42.542 42.059 -0.023 0.000 1.132 370 L HN 0.234 nan 8.230 nan 0.000 0.486 371 F N -0.504 119.466 119.950 0.033 0.000 2.653 371 F HA 0.252 4.779 4.527 -0.000 0.000 0.304 371 F C 1.898 177.725 175.800 0.043 0.000 1.092 371 F CA -0.233 57.799 58.000 0.053 0.000 1.279 371 F CB -0.170 38.879 39.000 0.082 0.000 1.044 371 F HN -0.115 nan 8.300 nan 0.000 0.564 372 K N 0.601 121.101 120.400 0.166 0.000 2.063 372 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 372 K C 0.274 176.887 176.600 0.023 0.000 1.048 372 K CA 1.943 58.266 56.287 0.061 0.000 0.928 372 K CB 0.030 32.547 32.500 0.028 0.000 0.713 372 K HN 0.093 nan 8.250 nan 0.000 0.442 373 D N -0.148 120.267 120.400 0.024 0.000 2.501 373 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 373 D C -0.813 175.497 176.300 0.017 0.000 1.202 373 D CA 0.037 54.041 54.000 0.006 0.000 0.829 373 D CB 0.742 41.536 40.800 -0.010 0.000 1.023 373 D HN -0.029 nan 8.370 nan 0.000 0.499 374 K N 0.523 120.952 120.400 0.048 0.000 2.166 374 K HA 0.395 4.714 4.320 -0.000 0.000 0.245 374 K C 0.037 176.699 176.600 0.103 0.000 0.967 374 K CA -0.673 55.642 56.287 0.048 0.000 0.863 374 K CB 0.991 33.491 32.500 0.001 0.000 1.107 374 K HN -0.195 nan 8.250 nan 0.000 0.436 375 N N 1.234 119.980 118.700 0.078 0.000 2.458 375 N HA 0.251 4.991 4.740 -0.000 0.000 0.270 375 N C -0.555 175.049 175.510 0.156 0.000 1.102 375 N CA -0.255 52.844 53.050 0.082 0.000 0.967 375 N CB 1.000 39.475 38.487 -0.020 0.000 1.078 375 N HN 0.387 nan 8.380 nan 0.000 0.471 376 V N -1.002 119.021 119.914 0.182 0.000 3.167 376 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 376 V C -0.887 175.290 176.094 0.138 0.000 1.207 376 V CA -1.040 61.379 62.300 0.198 0.000 1.059 376 V CB 2.717 34.682 31.823 0.237 0.000 1.079 376 V HN 0.335 nan 8.190 nan 0.000 0.446 377 D N 1.211 121.671 120.400 0.101 0.000 2.391 377 D HA 0.620 5.260 4.640 -0.000 0.000 0.245 377 D C -0.903 175.395 176.300 -0.004 0.000 1.069 377 D CA 0.035 54.067 54.000 0.054 0.000 0.831 377 D CB 2.522 43.344 40.800 0.038 0.000 1.204 377 D HN 0.575 nan 8.370 nan 0.000 0.503 378 I N 2.451 122.999 120.570 -0.037 0.000 2.355 378 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 378 I C -1.050 175.040 176.117 -0.045 0.000 0.999 378 I CA -0.855 60.389 61.300 -0.093 0.000 1.163 378 I CB 1.153 39.026 38.000 -0.211 0.000 1.316 378 I HN 0.241 nan 8.210 nan 0.000 0.454 379 Y N 5.522 125.734 120.300 -0.147 0.000 2.329 379 Y HA 0.745 5.295 4.550 -0.000 0.000 0.328 379 Y C -0.051 175.737 175.900 -0.187 0.000 0.992 379 Y CA -0.360 57.650 58.100 -0.151 0.000 1.151 379 Y CB 1.750 40.148 38.460 -0.103 0.000 1.150 379 Y HN 0.608 nan 8.280 nan 0.000 0.450 380 G N 2.688 111.253 108.800 -0.391 0.000 2.623 380 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 380 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 380 G C -2.214 172.467 174.900 -0.364 0.000 1.437 380 G CA -0.829 44.092 45.100 -0.297 0.000 0.798 380 G HN 0.424 nan 8.290 nan 0.000 0.488 381 V N 1.769 121.534 119.914 -0.248 0.000 2.407 381 V HA 0.501 4.621 4.120 -0.000 0.000 0.278 381 V C 0.013 176.038 176.094 -0.115 0.000 1.037 381 V CA -0.646 61.511 62.300 -0.238 0.000 0.900 381 V CB 1.128 32.858 31.823 -0.155 0.000 0.983 381 V HN 0.864 nan 8.190 nan 0.000 0.459 382 E N 5.344 125.430 120.200 -0.190 0.000 2.232 382 E HA 0.501 4.851 4.350 -0.000 0.000 0.264 382 E C -1.419 175.066 176.600 -0.192 0.000 0.973 382 E CA -0.790 55.491 56.400 -0.200 0.000 0.849 382 E CB 2.281 31.762 29.700 -0.364 0.000 1.198 382 E HN 0.618 nan 8.360 nan 0.000 0.407 383 Y N -1.152 118.932 120.300 -0.360 0.000 2.492 383 Y HA 0.512 5.062 4.550 -0.000 0.000 0.346 383 Y C -0.636 175.058 175.900 -0.342 0.000 0.997 383 Y CA -1.159 56.749 58.100 -0.319 0.000 1.025 383 Y CB 0.734 39.162 38.460 -0.053 0.000 1.263 383 Y HN 0.327 nan 8.280 nan 0.000 0.454 384 Y N 0.119 120.492 120.300 0.121 0.000 2.422 384 Y HA 0.131 4.681 4.550 -0.000 0.000 0.291 384 Y C 1.040 177.004 175.900 0.108 0.000 1.144 384 Y CA 0.405 58.524 58.100 0.032 0.000 1.208 384 Y CB -0.586 37.900 38.460 0.043 0.000 1.195 384 Y HN 0.797 nan 8.280 nan 0.000 0.535 385 H N 2.080 121.298 119.070 0.247 0.000 3.004 385 H HA 0.218 4.774 4.556 -0.000 0.000 0.316 385 H C -0.211 175.249 175.328 0.220 0.000 1.014 385 H CA -0.155 56.000 56.048 0.179 0.000 1.454 385 H CB -0.195 29.659 29.762 0.153 0.000 1.472 385 H HN 0.226 nan 8.280 nan 0.000 0.571 386 L N 3.691 124.731 121.223 -0.304 0.000 3.162 386 L HA -0.268 4.072 4.340 -0.000 0.000 0.673 386 L C -0.911 176.010 176.870 0.086 0.000 1.045 386 L CA 0.576 55.308 54.840 -0.180 0.000 1.297 386 L CB -1.516 40.491 42.059 -0.087 0.000 1.732 386 L HN 0.826 nan 8.230 nan 0.000 0.855 387 c N 4.242 122.772 118.600 -0.117 0.000 2.947 387 c HA 0.654 5.224 4.570 -0.000 0.000 0.401 387 c C -0.756 173.251 174.090 -0.138 0.000 1.019 387 c CA -0.582 55.722 56.329 -0.040 0.000 1.230 387 c CB 1.091 43.487 42.510 -0.190 0.000 1.644 387 c HN 0.466 nan 8.230 nan 0.000 0.523 388 Y N 5.006 125.283 120.300 -0.037 0.000 2.429 388 Y HA 0.748 5.298 4.550 -0.001 0.000 0.342 388 Y C 0.319 176.184 175.900 -0.059 0.000 1.004 388 Y CA -0.915 57.162 58.100 -0.038 0.000 1.075 388 Y CB 1.637 40.083 38.460 -0.024 0.000 1.214 388 Y HN 0.605 nan 8.280 nan 0.000 0.455 389 L N 0.218 121.503 121.223 0.104 0.000 2.753 389 L HA 0.511 4.851 4.340 -0.000 0.000 0.238 389 L C -0.539 176.344 176.870 0.022 0.000 1.028 389 L CA 0.279 55.136 54.840 0.028 0.000 0.966 389 L CB 1.022 43.076 42.059 -0.009 0.000 1.681 389 L HN 0.729 nan 8.230 nan 0.000 0.511 390 C N -0.679 118.642 119.300 0.035 0.000 3.302 390 C HA 0.244 4.704 4.460 -0.000 0.000 0.347 390 C C 1.296 176.305 174.990 0.033 0.000 1.218 390 C CA -0.189 58.843 59.018 0.023 0.000 1.234 390 C CB 1.414 29.155 27.740 0.001 0.000 1.551 390 C HN 0.685 nan 8.230 nan 0.000 0.501 391 E N 1.241 121.458 120.200 0.029 0.000 2.209 391 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 391 E C 0.578 177.188 176.600 0.016 0.000 0.993 391 E CA 1.535 57.953 56.400 0.030 0.000 0.819 391 E CB -0.114 29.600 29.700 0.023 0.000 0.745 391 E HN 0.624 nan 8.360 nan 0.000 0.477 392 N N 0.701 119.406 118.700 0.008 0.000 2.230 392 N HA 0.171 4.911 4.740 -0.000 0.000 0.202 392 N C -0.535 174.974 175.510 -0.002 0.000 1.119 392 N CA 0.430 53.481 53.050 0.001 0.000 0.851 392 N CB 1.235 39.721 38.487 -0.002 0.000 0.990 392 N HN 0.152 nan 8.380 nan 0.000 0.497 393 A N 1.034 123.854 122.820 -0.001 0.000 2.271 393 A HA 0.443 4.763 4.320 -0.000 0.000 0.317 393 A C 0.109 177.686 177.584 -0.010 0.000 1.245 393 A CA -0.552 51.482 52.037 -0.004 0.000 0.857 393 A CB 1.205 20.204 19.000 -0.001 0.000 1.175 393 A HN 0.078 nan 8.150 nan 0.000 0.512 394 E N 1.218 121.411 120.200 -0.011 0.000 2.254 394 E HA 0.601 4.950 4.350 -0.000 0.000 0.258 394 E C -0.719 175.877 176.600 -0.007 0.000 1.033 394 E CA -1.161 55.228 56.400 -0.018 0.000 0.893 394 E CB 0.743 30.431 29.700 -0.020 0.000 1.204 394 E HN 0.588 nan 8.360 nan 0.000 0.425 395 R N 0.112 120.606 120.500 -0.010 0.000 2.873 395 R HA -0.100 4.240 4.340 -0.000 0.000 0.281 395 R C -1.093 175.242 176.300 0.058 0.000 0.933 395 R CA 0.060 56.166 56.100 0.011 0.000 0.712 395 R CB -1.914 28.392 30.300 0.009 0.000 1.780 395 R HN 0.411 nan 8.270 nan 0.000 0.488 396 S N 0.150 115.887 115.700 0.062 0.000 2.638 396 S HA 0.898 5.368 4.470 -0.000 0.000 0.302 396 S C -0.460 174.203 174.600 0.106 0.000 1.096 396 S CA -0.374 57.858 58.200 0.053 0.000 0.953 396 S CB 2.354 65.545 63.200 -0.015 0.000 1.107 396 S HN 0.612 nan 8.310 nan 0.000 0.503 397 A N 0.984 123.784 122.820 -0.034 0.000 2.442 397 A HA 0.644 4.964 4.320 -0.000 0.000 0.284 397 A C -0.750 176.619 177.584 -0.359 0.000 1.058 397 A CA -0.528 51.411 52.037 -0.164 0.000 0.738 397 A CB 0.296 19.107 19.000 -0.314 0.000 1.242 397 A HN 0.806 nan 8.150 nan 0.000 0.421 398 c N 2.238 120.506 118.600 -0.552 0.000 2.399 398 c HA 0.936 5.506 4.570 -0.000 0.000 0.348 398 c C 0.183 174.002 174.090 -0.451 0.000 1.183 398 c CA -0.288 55.678 56.329 -0.605 0.000 2.023 398 c CB 0.632 42.599 42.510 -0.906 0.000 2.361 398 c HN 0.894 nan 8.230 nan 0.000 0.521 399 I N -1.386 119.086 120.570 -0.163 0.000 3.229 399 I HA 0.589 4.759 4.170 -0.000 0.000 0.313 399 I C -2.168 173.982 176.117 0.055 0.000 1.317 399 I CA -0.897 60.460 61.300 0.094 0.000 0.940 399 I CB 1.746 39.716 38.000 -0.050 0.000 1.315 399 I HN 0.464 nan 8.210 nan 0.000 0.484 400 Y N 1.668 122.005 120.300 0.062 0.000 2.326 400 Y HA 0.705 5.255 4.550 -0.000 0.000 0.331 400 Y C 0.848 176.745 175.900 -0.007 0.000 0.962 400 Y CA 0.294 58.416 58.100 0.036 0.000 1.167 400 Y CB 1.299 39.786 38.460 0.045 0.000 1.148 400 Y HN 1.135 nan 8.280 nan 0.000 0.463 401 G N 1.937 110.752 108.800 0.025 0.000 2.528 401 G HA2 0.089 4.049 3.960 -0.000 0.000 0.262 401 G HA3 0.089 4.049 3.960 -0.000 0.000 0.262 401 G C 0.678 175.517 174.900 -0.102 0.000 1.200 401 G CA 0.116 45.186 45.100 -0.050 0.000 0.951 401 G HN 1.850 nan 8.290 nan 0.000 0.566 402 G N -2.506 106.231 108.800 -0.104 0.000 2.272 402 G HA2 0.199 4.159 3.960 -0.000 0.000 0.280 402 G HA3 0.199 4.159 3.960 -0.000 0.000 0.280 402 G C 0.050 174.879 174.900 -0.118 0.000 1.067 402 G CA 0.895 45.937 45.100 -0.097 0.000 0.902 402 G HN 1.887 nan 8.290 nan 0.000 0.500 403 V N 0.533 120.354 119.914 -0.155 0.000 2.588 403 V HA 0.917 5.037 4.120 -0.000 0.000 0.304 403 V C 0.349 176.405 176.094 -0.063 0.000 1.042 403 V CA 0.099 62.289 62.300 -0.183 0.000 0.877 403 V CB 2.143 33.715 31.823 -0.418 0.000 0.996 403 V HN 1.078 nan 8.190 nan 0.000 0.425 404 T N 0.503 115.099 114.554 0.071 0.000 2.900 404 T HA 0.481 4.831 4.350 -0.000 0.000 0.303 404 T C -0.596 174.235 174.700 0.218 0.000 1.142 404 T CA -0.932 61.269 62.100 0.168 0.000 1.007 404 T CB 1.674 70.589 68.868 0.078 0.000 1.156 404 T HN 0.417 nan 8.240 nan 0.000 0.490 405 N N 1.027 119.853 118.700 0.211 0.000 2.381 405 N HA 0.028 4.767 4.740 -0.000 0.000 0.241 405 N C 0.747 176.341 175.510 0.140 0.000 1.279 405 N CA -0.197 52.949 53.050 0.160 0.000 0.896 405 N CB 0.632 39.172 38.487 0.088 0.000 1.118 405 N HN 0.761 nan 8.380 nan 0.000 0.438 406 H N 0.895 120.000 119.070 0.058 0.000 2.355 406 H HA -0.009 4.547 4.556 -0.000 0.000 0.312 406 H C -0.129 175.227 175.328 0.047 0.000 1.051 406 H CA 0.583 56.655 56.048 0.039 0.000 1.389 406 H CB 0.363 30.147 29.762 0.037 0.000 1.455 406 H HN 0.641 nan 8.280 nan 0.000 0.575 407 E N 1.142 121.520 120.200 0.297 0.000 2.366 407 E HA 0.194 4.544 4.350 -0.000 0.000 0.266 407 E C 0.938 177.588 176.600 0.082 0.000 1.015 407 E CA 0.646 57.172 56.400 0.209 0.000 0.906 407 E CB 0.885 30.697 29.700 0.186 0.000 0.979 407 E HN 0.653 nan 8.360 nan 0.000 0.443 408 G N 4.916 113.752 108.800 0.060 0.000 3.206 408 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.217 408 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.217 408 G C 1.062 175.982 174.900 0.032 0.000 1.350 408 G CA 0.345 45.469 45.100 0.040 0.000 0.836 408 G HN 0.613 nan 8.290 nan 0.000 0.548 409 N N 1.496 120.210 118.700 0.023 0.000 2.659 409 N HA -0.056 4.684 4.740 -0.000 0.000 0.194 409 N C 0.707 176.245 175.510 0.046 0.000 1.140 409 N CA 1.399 54.462 53.050 0.021 0.000 0.936 409 N CB -0.405 38.089 38.487 0.012 0.000 0.970 409 N HN 0.832 nan 8.380 nan 0.000 0.449 410 H N -0.562 118.451 119.070 -0.094 0.000 2.472 410 H HA 0.356 4.911 4.556 -0.000 0.000 0.335 410 H C -0.439 174.855 175.328 -0.055 0.000 1.136 410 H CA -0.880 55.108 56.048 -0.099 0.000 1.264 410 H CB 0.812 30.480 29.762 -0.156 0.000 1.486 410 H HN -0.007 nan 8.280 nan 0.000 0.517 411 L N 2.904 124.134 121.223 0.012 0.000 2.322 411 L HA 0.160 4.500 4.340 -0.000 0.000 0.269 411 L C 1.181 177.901 176.870 -0.251 0.000 1.012 411 L CA -0.826 53.950 54.840 -0.107 0.000 0.815 411 L CB 1.945 43.992 42.059 -0.021 0.000 1.295 411 L HN 0.734 nan 8.230 nan 0.000 0.438 412 E N 0.958 121.062 120.200 -0.161 0.000 2.033 412 E HA 0.062 4.412 4.350 -0.000 0.000 0.189 412 E C -0.218 176.328 176.600 -0.090 0.000 0.979 412 E CA 1.205 57.519 56.400 -0.143 0.000 0.802 412 E CB 0.276 29.923 29.700 -0.089 0.000 0.763 412 E HN 0.282 nan 8.360 nan 0.000 0.449 413 I N 1.234 121.770 120.570 -0.057 0.000 2.474 413 I HA 0.221 4.391 4.170 -0.000 0.000 0.294 413 I C -2.380 173.725 176.117 -0.020 0.000 1.005 413 I CA -2.636 58.645 61.300 -0.031 0.000 1.113 413 I CB 1.336 39.322 38.000 -0.024 0.000 1.289 413 I HN -0.220 nan 8.210 nan 0.000 0.436 414 P HA 0.048 nan 4.420 nan 0.000 0.261 414 P C -0.675 176.616 177.300 -0.014 0.000 1.183 414 P CA -0.254 62.843 63.100 -0.004 0.000 0.761 414 P CB 0.336 32.037 31.700 0.002 0.000 0.785 415 K N 3.701 124.091 120.400 -0.016 0.000 2.295 415 K HA 0.151 4.471 4.320 -0.000 0.000 0.270 415 K C -0.147 176.433 176.600 -0.033 0.000 1.011 415 K CA 0.110 56.383 56.287 -0.023 0.000 0.953 415 K CB 0.455 32.942 32.500 -0.021 0.000 0.956 415 K HN 0.142 nan 8.250 nan 0.000 0.477 416 K N 4.909 125.285 120.400 -0.039 0.000 2.281 416 K HA 0.335 4.654 4.320 -0.000 0.000 0.272 416 K C -0.483 176.075 176.600 -0.069 0.000 1.048 416 K CA -0.306 55.949 56.287 -0.053 0.000 0.898 416 K CB 0.593 33.064 32.500 -0.048 0.000 1.128 416 K HN 0.588 nan 8.250 nan 0.000 0.460 417 I N 2.758 123.274 120.570 -0.091 0.000 2.404 417 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 417 I C -0.011 176.003 176.117 -0.172 0.000 0.992 417 I CA -1.269 59.964 61.300 -0.113 0.000 1.149 417 I CB 1.833 39.772 38.000 -0.103 0.000 1.315 417 I HN 0.030 nan 8.210 nan 0.000 0.446 418 V N 6.800 126.611 119.914 -0.172 0.000 2.532 418 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 418 V C 0.100 176.030 176.094 -0.274 0.000 1.041 418 V CA -0.658 61.508 62.300 -0.223 0.000 0.926 418 V CB 1.948 33.680 31.823 -0.152 0.000 0.992 418 V HN 0.413 nan 8.190 nan 0.000 0.457 419 V N 4.402 124.067 119.914 -0.415 0.000 2.581 419 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 419 V C -0.221 175.726 176.094 -0.245 0.000 1.041 419 V CA -0.990 61.062 62.300 -0.413 0.000 0.907 419 V CB 1.877 33.249 31.823 -0.752 0.000 0.994 419 V HN 0.861 nan 8.190 nan 0.000 0.442 420 K N 3.089 123.402 120.400 -0.145 0.000 2.358 420 K HA 0.715 5.035 4.320 -0.000 0.000 0.260 420 K C -1.473 175.084 176.600 -0.072 0.000 0.956 420 K CA -0.632 55.604 56.287 -0.086 0.000 0.834 420 K CB 2.276 34.714 32.500 -0.103 0.000 1.102 420 K HN 0.419 nan 8.250 nan 0.000 0.431 421 V N 2.289 122.195 119.914 -0.014 0.000 2.417 421 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 421 V C -0.074 175.946 176.094 -0.122 0.000 1.024 421 V CA -0.721 61.554 62.300 -0.042 0.000 0.861 421 V CB 1.535 33.406 31.823 0.081 0.000 0.985 421 V HN 0.773 nan 8.190 nan 0.000 0.436 422 S N 5.021 120.570 115.700 -0.253 0.000 2.707 422 S HA 0.779 5.249 4.470 -0.000 0.000 0.276 422 S C -0.280 174.238 174.600 -0.136 0.000 1.179 422 S CA -0.562 57.483 58.200 -0.259 0.000 0.992 422 S CB 1.206 64.108 63.200 -0.498 0.000 1.030 422 S HN 0.593 nan 8.310 nan 0.000 0.554 423 I N 1.383 121.903 120.570 -0.083 0.000 2.606 423 I HA 0.157 4.327 4.170 -0.000 0.000 0.275 423 I C -1.547 174.568 176.117 -0.002 0.000 1.220 423 I CA -0.253 61.046 61.300 -0.001 0.000 1.098 423 I CB 1.402 39.426 38.000 0.041 0.000 1.321 423 I HN 0.496 nan 8.210 nan 0.000 0.468 424 D N 4.885 125.290 120.400 0.008 0.000 2.718 424 D HA -0.148 4.491 4.640 -0.000 0.000 0.242 424 D C 1.056 177.350 176.300 -0.010 0.000 1.123 424 D CA 1.939 55.944 54.000 0.009 0.000 0.690 424 D CB -0.793 40.012 40.800 0.009 0.000 1.059 424 D HN 1.118 nan 8.370 nan 0.000 0.429 425 G N -0.268 108.516 108.800 -0.026 0.000 3.329 425 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.220 425 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.220 425 G C 0.652 175.508 174.900 -0.074 0.000 1.358 425 G CA 0.285 45.362 45.100 -0.039 0.000 0.856 425 G HN 1.011 nan 8.290 nan 0.000 0.551 426 I N 0.479 121.016 120.570 -0.056 0.000 2.775 426 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 426 I C 0.543 176.609 176.117 -0.086 0.000 1.203 426 I CA 0.197 61.462 61.300 -0.059 0.000 1.433 426 I CB 0.719 38.697 38.000 -0.036 0.000 1.354 426 I HN 0.390 nan 8.210 nan 0.000 0.579 427 Q N 4.793 124.541 119.800 -0.086 0.000 2.452 427 Q HA 0.159 4.498 4.340 -0.000 0.000 0.230 427 Q C 0.336 176.303 176.000 -0.056 0.000 1.180 427 Q CA -0.300 55.445 55.803 -0.097 0.000 0.914 427 Q CB 0.855 29.538 28.738 -0.091 0.000 1.408 427 Q HN 0.949 nan 8.270 nan 0.000 0.520 428 S N 3.287 118.960 115.700 -0.045 0.000 2.371 428 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 428 S C 0.373 174.974 174.600 0.002 0.000 1.029 428 S CA 1.090 59.280 58.200 -0.017 0.000 0.978 428 S CB -0.078 63.119 63.200 -0.005 0.000 0.833 428 S HN 0.657 nan 8.310 nan 0.000 0.466 429 L N -3.416 117.817 121.223 0.016 0.000 2.910 429 L HA 0.789 5.129 4.340 -0.000 0.000 0.271 429 L C -1.160 175.762 176.870 0.086 0.000 1.056 429 L CA -0.851 54.018 54.840 0.049 0.000 1.006 429 L CB 1.215 43.313 42.059 0.065 0.000 1.589 429 L HN -0.229 nan 8.230 nan 0.000 0.365 430 S N -0.429 115.351 115.700 0.134 0.000 2.537 430 S HA 0.919 5.389 4.470 -0.000 0.000 0.270 430 S C -1.416 173.340 174.600 0.260 0.000 1.142 430 S CA -0.335 57.956 58.200 0.152 0.000 0.870 430 S CB 1.816 65.033 63.200 0.027 0.000 1.112 430 S HN 1.092 nan 8.310 nan 0.000 0.466 431 F N -0.869 119.010 119.950 -0.118 0.000 2.745 431 F HA 0.860 5.387 4.527 -0.000 0.000 0.316 431 F C -1.727 173.936 175.800 -0.229 0.000 1.155 431 F CA -1.064 56.805 58.000 -0.218 0.000 0.937 431 F CB 0.471 39.213 39.000 -0.430 0.000 1.361 431 F HN 0.335 nan 8.300 nan 0.000 0.472 432 D N 1.181 121.445 120.400 -0.227 0.000 2.419 432 D HA 0.751 5.390 4.640 -0.000 0.000 0.234 432 D C -0.653 175.515 176.300 -0.219 0.000 1.014 432 D CA -0.099 53.741 54.000 -0.267 0.000 0.919 432 D CB 2.450 43.167 40.800 -0.139 0.000 1.366 432 D HN 0.843 nan 8.370 nan 0.000 0.490 433 I N -2.951 117.505 120.570 -0.190 0.000 2.894 433 I HA 0.592 4.762 4.170 -0.000 0.000 0.302 433 I C -0.647 175.426 176.117 -0.073 0.000 1.188 433 I CA -0.885 60.354 61.300 -0.103 0.000 1.014 433 I CB 2.650 40.587 38.000 -0.105 0.000 1.242 433 I HN 0.116 nan 8.210 nan 0.000 0.430 434 E N 1.196 121.375 120.200 -0.035 0.000 2.334 434 E HA 0.754 5.104 4.350 -0.000 0.000 0.256 434 E C -0.967 175.609 176.600 -0.039 0.000 0.958 434 E CA -1.026 55.355 56.400 -0.031 0.000 0.821 434 E CB 2.289 31.984 29.700 -0.009 0.000 1.269 434 E HN 0.710 nan 8.360 nan 0.000 0.413 435 T N -0.112 114.421 114.554 -0.035 0.000 3.003 435 T HA 0.172 4.522 4.350 -0.000 0.000 0.354 435 T C -1.623 173.068 174.700 -0.015 0.000 1.651 435 T CA -0.751 61.317 62.100 -0.054 0.000 1.103 435 T CB 0.673 69.496 68.868 -0.076 0.000 1.450 435 T HN 0.407 nan 8.240 nan 0.000 0.484 436 N N 3.165 121.862 118.700 -0.004 0.000 2.538 436 N HA 0.302 5.041 4.740 -0.000 0.000 0.291 436 N C -0.831 174.730 175.510 0.085 0.000 1.323 436 N CA -0.188 52.909 53.050 0.079 0.000 0.934 436 N CB 0.640 39.214 38.487 0.145 0.000 1.255 436 N HN 0.474 nan 8.380 nan 0.000 0.509 437 K N -0.233 120.181 120.400 0.023 0.000 2.477 437 K HA 0.383 4.702 4.320 -0.000 0.000 0.255 437 K C 0.487 177.096 176.600 0.014 0.000 0.952 437 K CA -0.655 55.639 56.287 0.012 0.000 0.826 437 K CB 2.537 35.019 32.500 -0.030 0.000 1.331 437 K HN -0.189 nan 8.250 nan 0.000 0.437 438 K N 0.643 121.054 120.400 0.019 0.000 2.211 438 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 438 K C 0.184 176.795 176.600 0.018 0.000 1.052 438 K CA 0.811 57.108 56.287 0.017 0.000 0.973 438 K CB 0.367 32.878 32.500 0.019 0.000 0.766 438 K HN 0.348 nan 8.250 nan 0.000 0.466 439 M N 2.076 121.688 119.600 0.020 0.000 2.007 439 M HA 0.187 4.667 4.480 -0.000 0.000 0.285 439 M C -0.433 175.880 176.300 0.022 0.000 0.893 439 M CA -0.722 54.596 55.300 0.029 0.000 0.925 439 M CB 0.972 33.596 32.600 0.040 0.000 1.568 439 M HN -0.193 nan 8.290 nan 0.000 0.414 440 V N 0.774 120.699 119.914 0.018 0.000 3.234 440 V HA 0.896 5.016 4.120 -0.000 0.000 0.317 440 V C 0.407 176.515 176.094 0.024 0.000 1.081 440 V CA -0.540 61.761 62.300 0.001 0.000 1.037 440 V CB 1.354 33.161 31.823 -0.026 0.000 1.148 440 V HN 0.820 nan 8.190 nan 0.000 0.453 441 T N -0.982 113.576 114.554 0.006 0.000 2.875 441 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 441 T C 1.035 175.762 174.700 0.045 0.000 0.995 441 T CA -0.041 62.065 62.100 0.010 0.000 1.060 441 T CB 1.392 70.245 68.868 -0.025 0.000 0.967 441 T HN 1.455 nan 8.240 nan 0.000 0.476 442 A N 1.350 124.200 122.820 0.049 0.000 2.076 442 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 442 A C 2.325 180.042 177.584 0.221 0.000 1.160 442 A CA 1.670 53.774 52.037 0.111 0.000 0.653 442 A CB -0.880 17.992 19.000 -0.214 0.000 0.801 442 A HN 0.968 nan 8.150 nan 0.000 0.455 443 Q N -0.464 119.309 119.800 -0.045 0.000 2.016 443 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 443 Q C 2.116 178.132 176.000 0.027 0.000 0.978 443 Q CA 1.768 57.345 55.803 -0.377 0.000 0.833 443 Q CB -0.215 28.077 28.738 -0.744 0.000 0.895 443 Q HN 0.803 nan 8.270 nan 0.000 0.427 444 E N 0.040 120.298 120.200 0.096 0.000 2.065 444 E HA -0.251 4.098 4.350 -0.000 0.000 0.201 444 E C 2.045 178.755 176.600 0.184 0.000 1.016 444 E CA 1.572 58.045 56.400 0.121 0.000 0.818 444 E CB -0.176 29.334 29.700 -0.316 0.000 0.749 444 E HN 0.381 nan 8.360 nan 0.000 0.453 445 L N 0.653 121.984 121.223 0.180 0.000 1.948 445 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 445 L C 2.648 179.733 176.870 0.358 0.000 1.074 445 L CA 1.548 56.535 54.840 0.244 0.000 0.753 445 L CB -0.718 41.528 42.059 0.312 0.000 0.888 445 L HN 0.256 nan 8.230 nan 0.000 0.432 446 D N -0.805 119.917 120.400 0.538 0.000 2.218 446 D HA -0.305 4.335 4.640 -0.000 0.000 0.194 446 D C 1.915 178.551 176.300 0.560 0.000 1.007 446 D CA 1.609 55.993 54.000 0.640 0.000 0.879 446 D CB -0.097 41.251 40.800 0.913 0.000 0.918 446 D HN 0.359 nan 8.370 nan 0.000 0.449 447 Y N 1.294 121.846 120.300 0.419 0.000 2.084 447 Y HA -0.114 4.436 4.550 -0.000 0.000 0.279 447 Y C 2.283 178.397 175.900 0.357 0.000 1.119 447 Y CA 2.032 60.379 58.100 0.411 0.000 1.101 447 Y CB -0.511 38.116 38.460 0.277 0.000 0.989 447 Y HN -0.142 nan 8.280 nan 0.000 0.484 448 K N -0.245 120.213 120.400 0.097 0.000 2.052 448 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 448 K C 1.997 178.625 176.600 0.046 0.000 1.053 448 K CA 2.280 58.561 56.287 -0.010 0.000 0.934 448 K CB -0.881 31.691 32.500 0.121 0.000 0.717 448 K HN 0.265 nan 8.250 nan 0.000 0.450 449 V N 1.523 121.525 119.914 0.147 0.000 2.220 449 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 449 V C 2.380 178.620 176.094 0.242 0.000 1.056 449 V CA 2.085 64.531 62.300 0.243 0.000 1.016 449 V CB -0.601 31.357 31.823 0.226 0.000 0.639 449 V HN 0.351 nan 8.190 nan 0.000 0.446 450 R N 0.054 120.622 120.500 0.114 0.000 2.080 450 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 450 R C 2.370 178.665 176.300 -0.009 0.000 1.137 450 R CA 1.761 57.845 56.100 -0.026 0.000 0.943 450 R CB -0.576 29.642 30.300 -0.137 0.000 0.846 450 R HN 0.366 nan 8.270 nan 0.000 0.431 451 K N 0.696 121.049 120.400 -0.078 0.000 2.127 451 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 451 K C 1.834 178.432 176.600 -0.005 0.000 1.050 451 K CA 1.784 58.012 56.287 -0.099 0.000 0.929 451 K CB -0.699 31.576 32.500 -0.375 0.000 0.715 451 K HN 0.239 nan 8.250 nan 0.000 0.457 452 Y N 1.176 121.430 120.300 -0.076 0.000 2.062 452 Y HA -0.219 4.331 4.550 -0.000 0.000 0.272 452 Y C 2.280 178.068 175.900 -0.187 0.000 1.117 452 Y CA 3.068 61.109 58.100 -0.098 0.000 1.095 452 Y CB -1.145 37.281 38.460 -0.055 0.000 0.985 452 Y HN 0.332 nan 8.280 nan 0.000 0.479 453 T N -1.055 113.390 114.554 -0.182 0.000 3.026 453 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 453 T C 1.605 176.141 174.700 -0.274 0.000 1.149 453 T CA 1.802 63.714 62.100 -0.313 0.000 1.088 453 T CB -0.916 67.822 68.868 -0.217 0.000 0.857 453 T HN 0.505 nan 8.240 nan 0.000 0.551 454 I N 0.230 120.691 120.570 -0.181 0.000 3.081 454 I HA 0.101 4.271 4.170 -0.000 0.000 0.274 454 I C 2.086 178.166 176.117 -0.062 0.000 1.178 454 I CA 0.378 61.632 61.300 -0.076 0.000 1.460 454 I CB -0.030 38.029 38.000 0.097 0.000 1.137 454 I HN 0.081 nan 8.210 nan 0.000 0.443 455 D N 1.007 121.335 120.400 -0.120 0.000 2.234 455 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 455 D C 1.557 177.736 176.300 -0.201 0.000 0.962 455 D CA 0.865 54.796 54.000 -0.114 0.000 0.855 455 D CB 0.160 40.898 40.800 -0.104 0.000 0.951 455 D HN 0.370 nan 8.370 nan 0.000 0.500 456 N N 0.197 118.682 118.700 -0.359 0.000 2.523 456 N HA 0.002 4.742 4.740 -0.000 0.000 0.209 456 N C 1.411 176.783 175.510 -0.230 0.000 1.039 456 N CA 0.278 53.108 53.050 -0.367 0.000 1.002 456 N CB 0.264 38.344 38.487 -0.678 0.000 1.270 456 N HN -0.094 nan 8.380 nan 0.000 0.481 457 K N 1.756 122.013 120.400 -0.239 0.000 2.444 457 K HA 0.121 4.441 4.320 -0.000 0.000 0.193 457 K C -0.427 176.180 176.600 0.011 0.000 1.024 457 K CA 0.116 56.353 56.287 -0.084 0.000 1.077 457 K CB 0.053 32.513 32.500 -0.067 0.000 0.833 457 K HN 0.313 nan 8.250 nan 0.000 0.517 458 Q N 0.376 120.139 119.800 -0.061 0.000 2.438 458 Q HA -0.188 4.152 4.340 -0.000 0.000 0.356 458 Q C 0.550 176.553 176.000 0.006 0.000 1.438 458 Q CA 0.041 55.837 55.803 -0.012 0.000 0.973 458 Q CB -1.364 27.385 28.738 0.017 0.000 1.151 458 Q HN 0.113 nan 8.270 nan 0.000 0.328 459 L N 1.445 122.558 121.223 -0.184 0.000 2.023 459 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 459 L C 0.203 176.801 176.870 -0.452 0.000 1.073 459 L CA 1.982 56.537 54.840 -0.476 0.000 0.745 459 L CB 0.164 41.731 42.059 -0.820 0.000 0.900 459 L HN 0.459 nan 8.230 nan 0.000 0.435 460 Y N -1.156 119.146 120.300 0.003 0.000 2.562 460 Y HA 0.612 5.162 4.550 -0.000 0.000 0.343 460 Y C 0.353 176.170 175.900 -0.138 0.000 1.025 460 Y CA -0.535 57.582 58.100 0.029 0.000 1.082 460 Y CB 1.423 39.940 38.460 0.096 0.000 1.264 460 Y HN 0.047 nan 8.280 nan 0.000 0.478 461 T N -2.489 111.963 114.554 -0.170 0.000 2.787 461 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 461 T C -0.809 173.428 174.700 -0.772 0.000 1.221 461 T CA -1.200 60.519 62.100 -0.635 0.000 1.006 461 T CB 1.535 70.229 68.868 -0.289 0.000 1.328 461 T HN 0.575 nan 8.240 nan 0.000 0.509 462 N N 0.942 119.144 118.700 -0.830 0.000 2.892 462 N HA 0.416 5.156 4.740 -0.000 0.000 0.300 462 N C 0.404 175.830 175.510 -0.140 0.000 1.211 462 N CA 1.135 53.963 53.050 -0.370 0.000 1.158 462 N CB -0.919 37.475 38.487 -0.154 0.000 1.455 462 N HN 1.138 nan 8.380 nan 0.000 0.524 463 G N 1.857 110.606 108.800 -0.085 0.000 2.350 463 G HA2 0.007 3.967 3.960 -0.000 0.000 0.276 463 G HA3 0.007 3.967 3.960 -0.000 0.000 0.276 463 G C -3.158 171.754 174.900 0.020 0.000 1.313 463 G CA -0.934 44.160 45.100 -0.010 0.000 0.903 463 G HN 0.240 nan 8.290 nan 0.000 0.490 464 P HA 0.358 nan 4.420 nan 0.000 0.267 464 P C -0.068 177.255 177.300 0.039 0.000 1.201 464 P CA 0.231 63.350 63.100 0.031 0.000 0.775 464 P CB 0.948 32.650 31.700 0.003 0.000 0.854 465 S N 0.899 116.640 115.700 0.068 0.000 2.616 465 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 465 S C 1.183 175.814 174.600 0.052 0.000 1.234 465 S CA -0.623 57.645 58.200 0.113 0.000 1.028 465 S CB 0.497 63.840 63.200 0.239 0.000 0.988 465 S HN 0.406 nan 8.310 nan 0.000 0.522 466 K N 2.054 122.495 120.400 0.068 0.000 2.148 466 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 466 K C -0.254 176.145 176.600 -0.335 0.000 1.050 466 K CA 1.204 57.395 56.287 -0.159 0.000 0.942 466 K CB -0.068 32.274 32.500 -0.263 0.000 0.724 466 K HN 0.668 nan 8.250 nan 0.000 0.446 467 Y N -0.585 119.715 120.300 0.001 0.000 2.564 467 Y HA 0.223 4.773 4.550 -0.000 0.000 0.347 467 Y C 1.450 177.328 175.900 -0.037 0.000 1.284 467 Y CA -0.755 57.357 58.100 0.020 0.000 1.449 467 Y CB 0.472 38.990 38.460 0.097 0.000 1.606 467 Y HN -0.100 nan 8.280 nan 0.000 0.594 468 E N -0.707 119.578 120.200 0.141 0.000 2.717 468 E HA 0.117 4.466 4.350 -0.000 0.000 0.204 468 E C -0.737 175.832 176.600 -0.052 0.000 0.911 468 E CA 0.600 56.964 56.400 -0.061 0.000 1.370 468 E CB 0.607 30.293 29.700 -0.024 0.000 1.315 468 E HN 0.584 nan 8.360 nan 0.000 0.643 469 T N -1.041 113.626 114.554 0.188 0.000 2.937 469 T HA 0.814 5.164 4.350 -0.000 0.000 0.297 469 T C -0.026 174.881 174.700 0.345 0.000 0.991 469 T CA -0.357 61.926 62.100 0.305 0.000 0.990 469 T CB 1.436 70.424 68.868 0.199 0.000 0.991 469 T HN 0.198 nan 8.240 nan 0.000 0.440 470 G N 1.966 111.025 108.800 0.432 0.000 2.694 470 G HA2 0.779 4.739 3.960 -0.000 0.000 0.290 470 G HA3 0.779 4.739 3.960 -0.000 0.000 0.290 470 G C -1.837 172.932 174.900 -0.218 0.000 1.386 470 G CA -1.145 43.997 45.100 0.071 0.000 0.872 470 G HN 1.319 nan 8.290 nan 0.000 0.475 471 Y N -1.166 118.726 120.300 -0.680 0.000 2.521 471 Y HA 0.660 5.210 4.550 -0.000 0.000 0.326 471 Y C -1.484 174.041 175.900 -0.625 0.000 1.176 471 Y CA -1.584 56.055 58.100 -0.768 0.000 1.079 471 Y CB 0.743 39.083 38.460 -0.200 0.000 1.341 471 Y HN 0.726 nan 8.280 nan 0.000 0.456 472 I N 3.646 124.056 120.570 -0.267 0.000 2.499 472 I HA 0.531 4.701 4.170 -0.000 0.000 0.296 472 I C -0.827 175.374 176.117 0.140 0.000 0.992 472 I CA -0.836 60.451 61.300 -0.021 0.000 1.297 472 I CB 1.263 39.383 38.000 0.200 0.000 1.410 472 I HN 0.840 nan 8.210 nan 0.000 0.507 473 K N 6.275 126.657 120.400 -0.031 0.000 2.397 473 K HA 0.445 4.765 4.320 -0.000 0.000 0.253 473 K C -1.923 174.514 176.600 -0.272 0.000 0.932 473 K CA -0.541 55.758 56.287 0.019 0.000 0.795 473 K CB 1.269 33.813 32.500 0.074 0.000 1.159 473 K HN 0.405 nan 8.250 nan 0.000 0.424 474 F N 4.530 124.310 119.950 -0.284 0.000 2.436 474 F HA 0.457 4.983 4.527 -0.000 0.000 0.340 474 F C 0.189 175.730 175.800 -0.431 0.000 1.113 474 F CA -0.740 56.986 58.000 -0.456 0.000 1.022 474 F CB 1.313 39.764 39.000 -0.915 0.000 1.128 474 F HN 0.278 nan 8.300 nan 0.000 0.466 475 I N 5.131 125.620 120.570 -0.134 0.000 2.621 475 I HA 0.268 4.438 4.170 -0.000 0.000 0.276 475 I C -2.574 173.499 176.117 -0.074 0.000 1.118 475 I CA -1.839 59.400 61.300 -0.102 0.000 1.159 475 I CB 0.726 38.685 38.000 -0.067 0.000 1.357 475 I HN 0.270 nan 8.210 nan 0.000 0.513 476 P HA 0.074 nan 4.420 nan 0.000 0.276 476 P C 0.850 178.140 177.300 -0.017 0.000 1.235 476 P CA -0.442 62.636 63.100 -0.036 0.000 0.772 476 P CB 0.929 32.610 31.700 -0.031 0.000 0.871 477 K N 4.290 124.686 120.400 -0.006 0.000 2.097 477 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 477 K C 1.133 177.734 176.600 0.003 0.000 1.052 477 K CA 2.852 59.137 56.287 -0.002 0.000 0.932 477 K CB -0.567 31.934 32.500 0.001 0.000 0.716 477 K HN 0.617 nan 8.250 nan 0.000 0.455 478 N N 0.382 119.088 118.700 0.010 0.000 2.124 478 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 478 N C 0.213 175.733 175.510 0.017 0.000 1.045 478 N CA 1.131 54.190 53.050 0.015 0.000 0.846 478 N CB -0.130 38.370 38.487 0.022 0.000 1.020 478 N HN 0.291 nan 8.380 nan 0.000 0.432 479 K N -1.653 118.761 120.400 0.023 0.000 2.625 479 K HA 0.286 4.606 4.320 -0.000 0.000 0.284 479 K C -1.554 175.070 176.600 0.040 0.000 0.984 479 K CA -0.850 55.453 56.287 0.028 0.000 0.865 479 K CB 1.332 33.851 32.500 0.032 0.000 1.468 479 K HN 0.135 nan 8.250 nan 0.000 0.407 480 E N 0.817 121.043 120.200 0.043 0.000 6.936 480 E HA -0.181 4.169 4.350 -0.000 0.000 0.409 480 E C -0.964 175.665 176.600 0.049 0.000 0.654 480 E CA 1.065 57.505 56.400 0.066 0.000 0.939 480 E CB -0.531 29.229 29.700 0.099 0.000 0.900 480 E HN 0.736 nan 8.360 nan 0.000 0.312 481 S N 2.170 117.890 115.700 0.033 0.000 2.617 481 S HA 0.830 5.300 4.470 -0.000 0.000 0.283 481 S C -0.328 174.318 174.600 0.077 0.000 1.189 481 S CA -0.867 57.300 58.200 -0.054 0.000 1.036 481 S CB 1.085 64.269 63.200 -0.028 0.000 1.014 481 S HN 0.513 nan 8.310 nan 0.000 0.522 482 F N -1.084 118.928 119.950 0.103 0.000 2.613 482 F HA 0.901 5.428 4.527 -0.000 0.000 0.314 482 F C -1.003 174.820 175.800 0.040 0.000 1.075 482 F CA -1.686 56.323 58.000 0.015 0.000 0.945 482 F CB 0.887 39.798 39.000 -0.147 0.000 1.310 482 F HN 0.841 nan 8.300 nan 0.000 0.467 483 W N 0.760 122.132 121.300 0.119 0.000 2.975 483 W HA 0.791 5.450 4.660 -0.000 0.000 0.342 483 W C -2.642 173.901 176.519 0.041 0.000 1.168 483 W CA -2.344 54.986 57.345 -0.025 0.000 1.141 483 W CB 0.996 30.398 29.460 -0.098 0.000 1.445 483 W HN 0.614 nan 8.180 nan 0.000 0.560 484 F N 1.642 121.834 119.950 0.404 0.000 2.518 484 F HA 0.134 4.661 4.527 -0.000 0.000 0.323 484 F C 0.458 176.446 175.800 0.314 0.000 1.129 484 F CA -1.059 57.063 58.000 0.203 0.000 0.920 484 F CB 1.924 41.083 39.000 0.265 0.000 1.160 484 F HN 0.150 nan 8.300 nan 0.000 0.440 485 D N 2.982 123.650 120.400 0.446 0.000 2.389 485 D HA 0.055 4.695 4.640 -0.000 0.000 0.247 485 D C 0.629 177.142 176.300 0.355 0.000 1.128 485 D CA 0.241 54.439 54.000 0.331 0.000 0.884 485 D CB 0.804 41.654 40.800 0.082 0.000 1.194 485 D HN 0.539 nan 8.370 nan 0.000 0.441 486 F N 2.125 122.132 119.950 0.094 0.000 2.604 486 F HA -0.005 4.521 4.527 -0.000 0.000 0.298 486 F C 0.447 175.884 175.800 -0.604 0.000 1.131 486 F CA 0.099 57.925 58.000 -0.290 0.000 1.457 486 F CB 0.247 38.845 39.000 -0.671 0.000 1.095 486 F HN 0.182 nan 8.300 nan 0.000 0.574 487 F N 0.250 120.351 119.950 0.251 0.000 2.540 487 F HA 0.398 4.925 4.527 -0.000 0.000 0.317 487 F C -2.266 173.549 175.800 0.026 0.000 1.104 487 F CA -3.245 54.803 58.000 0.081 0.000 0.913 487 F CB 0.833 39.951 39.000 0.196 0.000 1.170 487 F HN -0.360 nan 8.300 nan 0.000 0.450 488 P HA 0.123 nan 4.420 nan 0.000 0.275 488 P C -0.571 177.011 177.300 0.470 0.000 1.266 488 P CA -0.321 62.816 63.100 0.061 0.000 0.793 488 P CB 0.973 32.187 31.700 -0.811 0.000 1.074 489 E N 0.652 121.077 120.200 0.374 0.000 2.428 489 E HA -0.040 4.310 4.350 -0.000 0.000 0.257 489 E C -1.528 175.244 176.600 0.287 0.000 1.197 489 E CA -1.050 55.449 56.400 0.166 0.000 0.974 489 E CB -0.633 29.140 29.700 0.121 0.000 0.976 489 E HN 0.362 nan 8.360 nan 0.000 0.463 490 P HA -0.190 nan 4.420 nan 0.000 0.213 490 P C -0.549 176.823 177.300 0.119 0.000 1.176 490 P CA 1.557 64.734 63.100 0.129 0.000 0.919 490 P CB 0.236 31.967 31.700 0.052 0.000 0.791 491 E N -0.918 119.325 120.200 0.071 0.000 2.166 491 E HA 0.511 4.861 4.350 -0.000 0.000 0.275 491 E C -0.533 176.097 176.600 0.050 0.000 0.941 491 E CA -0.611 55.756 56.400 -0.055 0.000 0.784 491 E CB 1.001 30.675 29.700 -0.043 0.000 1.115 491 E HN 0.083 nan 8.360 nan 0.000 0.399 492 F N -1.195 118.787 119.950 0.052 0.000 2.877 492 F HA 0.579 5.106 4.527 -0.000 0.000 0.319 492 F C -0.890 174.948 175.800 0.062 0.000 1.174 492 F CA -1.023 57.013 58.000 0.059 0.000 0.903 492 F CB 0.723 39.766 39.000 0.072 0.000 1.357 492 F HN 0.332 nan 8.300 nan 0.000 0.472 493 T N -2.282 112.592 114.554 0.533 0.000 2.883 493 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 493 T C 0.029 175.013 174.700 0.474 0.000 1.041 493 T CA -0.489 61.852 62.100 0.401 0.000 1.007 493 T CB 2.106 71.115 68.868 0.236 0.000 1.220 493 T HN 0.786 nan 8.240 nan 0.000 0.552 494 Q N 0.295 120.258 119.800 0.272 0.000 2.089 494 Q HA -0.009 4.331 4.340 -0.000 0.000 0.195 494 Q C 2.599 178.490 176.000 -0.183 0.000 0.963 494 Q CA 1.319 57.182 55.803 0.099 0.000 0.834 494 Q CB -0.227 28.588 28.738 0.129 0.000 0.906 494 Q HN 0.889 nan 8.270 nan 0.000 0.452 495 S N 0.960 116.435 115.700 -0.375 0.000 2.440 495 S HA -0.194 4.275 4.470 -0.000 0.000 0.240 495 S C 1.849 176.177 174.600 -0.453 0.000 1.014 495 S CA 1.225 58.976 58.200 -0.748 0.000 0.980 495 S CB -0.100 62.789 63.200 -0.517 0.000 0.775 495 S HN 0.109 nan 8.310 nan 0.000 0.499 496 K N 0.277 120.544 120.400 -0.223 0.000 2.166 496 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 496 K C 1.904 178.355 176.600 -0.248 0.000 1.052 496 K CA 0.823 57.003 56.287 -0.179 0.000 0.969 496 K CB -0.569 31.922 32.500 -0.014 0.000 0.761 496 K HN 0.521 nan 8.250 nan 0.000 0.459 497 Y N 1.724 121.832 120.300 -0.319 0.000 2.293 497 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 497 Y C 1.729 177.334 175.900 -0.492 0.000 1.137 497 Y CA 1.167 59.045 58.100 -0.370 0.000 1.202 497 Y CB -0.139 38.068 38.460 -0.423 0.000 0.990 497 Y HN -0.039 nan 8.280 nan 0.000 0.537 498 L N -0.274 120.561 121.223 -0.647 0.000 2.465 498 L HA -0.172 4.168 4.340 -0.000 0.000 0.224 498 L C 2.150 178.366 176.870 -1.090 0.000 1.145 498 L CA 0.591 54.926 54.840 -0.842 0.000 0.834 498 L CB -0.502 41.214 42.059 -0.571 0.000 0.944 498 L HN 0.288 nan 8.230 nan 0.000 0.451 499 M N 0.308 119.267 119.600 -1.068 0.000 2.521 499 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 499 M C 2.085 178.032 176.300 -0.588 0.000 1.068 499 M CA 1.522 56.294 55.300 -0.881 0.000 1.060 499 M CB -0.526 31.767 32.600 -0.513 0.000 1.398 499 M HN 0.397 nan 8.290 nan 0.000 0.473 500 I N -3.248 116.848 120.570 -0.789 0.000 3.176 500 I HA -0.181 3.989 4.170 -0.000 0.000 0.275 500 I C 0.903 176.674 176.117 -0.578 0.000 1.298 500 I CA 1.178 62.022 61.300 -0.760 0.000 1.445 500 I CB -0.691 36.637 38.000 -1.120 0.000 1.075 500 I HN 0.227 nan 8.210 nan 0.000 0.482 501 Y N 1.248 121.294 120.300 -0.423 0.000 2.571 501 Y HA 0.224 4.773 4.550 -0.000 0.000 0.275 501 Y C 2.218 178.070 175.900 -0.081 0.000 1.179 501 Y CA -0.517 57.439 58.100 -0.239 0.000 1.242 501 Y CB 0.254 38.616 38.460 -0.163 0.000 1.126 501 Y HN 0.151 nan 8.280 nan 0.000 0.524 502 K N 1.076 121.510 120.400 0.057 0.000 2.186 502 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 502 K C 0.966 177.581 176.600 0.025 0.000 1.052 502 K CA 1.423 57.781 56.287 0.118 0.000 0.965 502 K CB 0.063 32.646 32.500 0.138 0.000 0.746 502 K HN 0.335 nan 8.250 nan 0.000 0.457 503 D N 0.304 120.684 120.400 -0.033 0.000 2.332 503 D HA -0.123 4.517 4.640 -0.000 0.000 0.244 503 D C -0.169 176.101 176.300 -0.049 0.000 1.136 503 D CA 0.008 53.976 54.000 -0.054 0.000 0.884 503 D CB -1.071 39.666 40.800 -0.104 0.000 0.906 503 D HN 0.096 nan 8.370 nan 0.000 0.520 504 N N 0.671 119.350 118.700 -0.036 0.000 2.730 504 N HA -0.278 4.462 4.740 -0.000 0.000 0.266 504 N C -0.832 174.655 175.510 -0.039 0.000 0.949 504 N CA 0.486 53.506 53.050 -0.050 0.000 0.829 504 N CB -0.672 37.757 38.487 -0.097 0.000 0.916 504 N HN 0.319 nan 8.380 nan 0.000 0.558 505 E N 0.154 120.321 120.200 -0.055 0.000 2.366 505 E HA 0.203 4.553 4.350 -0.000 0.000 0.266 505 E C -0.436 176.163 176.600 -0.001 0.000 1.015 505 E CA 0.359 56.721 56.400 -0.062 0.000 0.906 505 E CB 0.502 30.079 29.700 -0.205 0.000 0.979 505 E HN 0.278 nan 8.360 nan 0.000 0.443 506 T N 4.247 118.824 114.554 0.039 0.000 2.907 506 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 506 T C -1.233 173.520 174.700 0.088 0.000 1.043 506 T CA -0.785 61.351 62.100 0.061 0.000 1.003 506 T CB 0.742 69.646 68.868 0.059 0.000 1.084 506 T HN 0.367 nan 8.240 nan 0.000 0.483 507 L N -0.586 120.687 121.223 0.084 0.000 2.622 507 L HA 0.721 5.060 4.340 -0.000 0.000 0.258 507 L C -0.915 175.991 176.870 0.060 0.000 0.996 507 L CA -1.141 53.748 54.840 0.081 0.000 0.858 507 L CB 0.383 42.504 42.059 0.104 0.000 1.449 507 L HN 0.515 nan 8.230 nan 0.000 0.411 508 D N 0.593 121.021 120.400 0.047 0.000 2.423 508 D HA 0.195 4.835 4.640 -0.000 0.000 0.238 508 D C 0.738 177.057 176.300 0.030 0.000 1.142 508 D CA 0.520 54.540 54.000 0.033 0.000 0.884 508 D CB 0.877 41.692 40.800 0.025 0.000 1.199 508 D HN 0.804 nan 8.370 nan 0.000 0.438 509 N N 2.454 121.166 118.700 0.020 0.000 2.294 509 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 509 N C 1.071 176.580 175.510 -0.002 0.000 1.107 509 N CA -0.074 52.983 53.050 0.012 0.000 0.884 509 N CB 0.077 38.568 38.487 0.006 0.000 1.030 509 N HN 0.194 nan 8.380 nan 0.000 0.482 510 K N 1.732 122.131 120.400 -0.001 0.000 2.365 510 K HA 0.026 4.346 4.320 -0.000 0.000 0.199 510 K C 0.681 177.275 176.600 -0.010 0.000 1.045 510 K CA 1.196 57.479 56.287 -0.007 0.000 0.962 510 K CB -0.245 32.252 32.500 -0.004 0.000 0.759 510 K HN 0.399 nan 8.250 nan 0.000 0.469 511 T N -2.952 111.598 114.554 -0.006 0.000 3.516 511 T HA 0.392 4.742 4.350 -0.000 0.000 0.300 511 T C -0.383 174.311 174.700 -0.011 0.000 0.995 511 T CA -0.786 61.309 62.100 -0.009 0.000 0.982 511 T CB 0.193 69.059 68.868 -0.004 0.000 1.199 511 T HN -0.137 nan 8.240 nan 0.000 0.481 512 S N 1.428 117.121 115.700 -0.013 0.000 2.503 512 S HA 0.639 5.109 4.470 -0.000 0.000 0.301 512 S C -0.613 173.964 174.600 -0.039 0.000 1.087 512 S CA -0.856 57.336 58.200 -0.014 0.000 1.042 512 S CB 2.097 65.309 63.200 0.019 0.000 1.043 512 S HN 0.491 nan 8.310 nan 0.000 0.489 513 Q N 1.092 120.857 119.800 -0.058 0.000 2.416 513 Q HA 0.685 5.025 4.340 -0.000 0.000 0.279 513 Q C -1.062 174.848 176.000 -0.149 0.000 1.101 513 Q CA -0.823 54.924 55.803 -0.093 0.000 0.830 513 Q CB 2.139 30.830 28.738 -0.078 0.000 1.402 513 Q HN 0.550 nan 8.270 nan 0.000 0.445 514 I N 0.379 120.839 120.570 -0.184 0.000 2.865 514 I HA 0.423 4.593 4.170 -0.000 0.000 0.302 514 I C -0.893 175.120 176.117 -0.173 0.000 1.140 514 I CA -0.626 60.517 61.300 -0.262 0.000 1.021 514 I CB 2.574 40.375 38.000 -0.331 0.000 1.233 514 I HN 0.548 nan 8.210 nan 0.000 0.427 515 E N 3.308 123.428 120.200 -0.133 0.000 2.390 515 E HA 0.639 4.989 4.350 -0.000 0.000 0.277 515 E C -1.716 174.901 176.600 0.027 0.000 0.939 515 E CA -0.790 55.599 56.400 -0.019 0.000 0.769 515 E CB 3.520 33.322 29.700 0.169 0.000 1.251 515 E HN 0.167 nan 8.360 nan 0.000 0.450 516 V N 2.359 122.260 119.914 -0.021 0.000 2.525 516 V HA 0.334 4.454 4.120 -0.000 0.000 0.299 516 V C -1.624 174.379 176.094 -0.152 0.000 1.034 516 V CA -0.845 61.443 62.300 -0.020 0.000 0.863 516 V CB 0.942 32.797 31.823 0.053 0.000 0.999 516 V HN 0.564 nan 8.190 nan 0.000 0.423 517 Y N 5.220 125.211 120.300 -0.514 0.000 2.345 517 Y HA 0.716 5.265 4.550 -0.000 0.000 0.331 517 Y C -0.039 175.637 175.900 -0.373 0.000 0.959 517 Y CA -0.846 56.960 58.100 -0.491 0.000 1.204 517 Y CB 1.302 39.295 38.460 -0.778 0.000 1.135 517 Y HN 0.440 nan 8.280 nan 0.000 0.477 518 L N 2.262 123.457 121.223 -0.046 0.000 2.304 518 L HA 0.860 5.199 4.340 -0.000 0.000 0.268 518 L C -0.151 176.794 176.870 0.125 0.000 1.010 518 L CA -1.090 53.789 54.840 0.065 0.000 0.813 518 L CB 2.437 44.533 42.059 0.062 0.000 1.315 518 L HN 0.582 nan 8.230 nan 0.000 0.445 519 T N -3.039 111.635 114.554 0.200 0.000 3.050 519 T HA 0.301 4.651 4.350 -0.000 0.000 0.310 519 T C -0.475 174.301 174.700 0.127 0.000 0.978 519 T CA -0.603 61.581 62.100 0.140 0.000 1.013 519 T CB 1.047 69.977 68.868 0.104 0.000 1.000 519 T HN 0.397 nan 8.240 nan 0.000 0.447 520 T N 4.535 119.127 114.554 0.063 0.000 2.738 520 T HA 0.503 4.852 4.350 -0.000 0.000 0.293 520 T C 0.011 174.687 174.700 -0.039 0.000 0.913 520 T CA -0.195 61.879 62.100 -0.044 0.000 1.103 520 T CB 0.356 69.173 68.868 -0.085 0.000 0.880 520 T HN 0.614 nan 8.240 nan 0.000 0.526 521 K N 0.000 120.370 120.400 -0.050 0.000 2.780 521 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 521 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 521 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 521 K HN 0.000 nan 8.250 nan 0.000 0.543