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 3g4l_1_A DATA FIRST_RESID 249 DATA SEQUENCE GVKTEQEDVL AKELEDVNKW GLHVFRIAEL SGNRPLTVIM HTIFQERDLL DATA SEQUENCE KTFKIPVDTL ITYLMTLEDH YHADVAYHNN IHAADVVQST HVLLSTPALE DATA SEQUENCE AVFTDLEILA AIFASAIHDV DHPGVSNQFL INTNSELALM YNDSSVLENH DATA SEQUENCE HLAVGFKLLQ EENCDIFQNL TKKQRQSLRK MVIDIVLATD MSKHMNLLAD DATA SEQUENCE LKTMVETKKV TXXGVLLLDN YSDRIQVLQN MVHCADLSNP TKPLQLYRQW DATA SEQUENCE TDRIMEEFFR QGDRERERGM EISPMCDKHN ASVEKSQVGF IDYIVHPLWE DATA SEQUENCE TWADLVHPDA QDILDTLEDN REWYQSTIP 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 249 G HA2 0.000 nan 3.960 nan 0.000 0.244 249 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 249 G C 0.000 174.902 174.900 0.004 0.000 0.946 249 G CA 0.000 45.102 45.100 0.003 0.000 0.502 250 V N -0.209 119.706 119.914 0.003 0.000 2.649 250 V HA 0.610 4.726 4.120 -0.006 0.000 0.292 250 V C 0.352 176.447 176.094 0.002 0.000 1.055 250 V CA -1.124 61.178 62.300 0.003 0.000 1.023 250 V CB 1.284 33.109 31.823 0.002 0.000 0.992 250 V HN 0.155 nan 8.190 nan 0.000 0.480 251 K N 2.351 122.754 120.400 0.003 0.000 2.414 251 K HA 0.190 4.507 4.320 -0.006 0.000 0.272 251 K C 0.542 177.143 176.600 0.001 0.000 0.993 251 K CA 0.104 56.392 56.287 0.002 0.000 0.964 251 K CB 0.693 33.196 32.500 0.005 0.000 0.925 251 K HN 0.975 nan 8.250 nan 0.000 0.487 252 T N 1.629 116.182 114.554 -0.002 0.000 2.802 252 T HA -0.015 4.332 4.350 -0.006 0.000 0.305 252 T C 1.208 175.908 174.700 -0.001 0.000 1.053 252 T CA -0.468 61.630 62.100 -0.002 0.000 1.058 252 T CB 0.594 69.459 68.868 -0.005 0.000 0.988 252 T HN 0.467 nan 8.240 nan 0.000 0.539 253 E N 1.477 121.676 120.200 -0.001 0.000 2.150 253 E HA -0.116 4.230 4.350 -0.006 0.000 0.193 253 E C 1.999 178.599 176.600 -0.000 0.000 0.985 253 E CA 1.002 57.402 56.400 -0.000 0.000 0.814 253 E CB -0.159 29.541 29.700 -0.001 0.000 0.752 253 E HN 0.709 nan 8.360 nan 0.000 0.466 254 Q N 0.779 120.578 119.800 -0.003 0.000 2.084 254 Q HA -0.166 4.170 4.340 -0.006 0.000 0.202 254 Q C 1.783 177.781 176.000 -0.002 0.000 0.978 254 Q CA 1.361 57.162 55.803 -0.003 0.000 0.844 254 Q CB 0.114 28.848 28.738 -0.007 0.000 0.898 254 Q HN 0.292 nan 8.270 nan 0.000 0.426 255 E N 0.141 120.340 120.200 -0.002 0.000 2.106 255 E HA -0.203 4.144 4.350 -0.006 0.000 0.192 255 E C 1.523 178.126 176.600 0.005 0.000 0.984 255 E CA 1.240 57.640 56.400 -0.001 0.000 0.806 255 E CB 0.004 29.703 29.700 -0.003 0.000 0.750 255 E HN 0.385 nan 8.360 nan 0.000 0.458 256 D N 0.007 120.410 120.400 0.006 0.000 2.097 256 D HA -0.131 4.505 4.640 -0.006 0.000 0.197 256 D C 1.885 178.191 176.300 0.011 0.000 0.984 256 D CA 0.877 54.883 54.000 0.009 0.000 0.826 256 D CB 0.127 40.931 40.800 0.008 0.000 0.973 256 D HN -0.059 nan 8.370 nan 0.000 0.460 257 V N 0.610 120.530 119.914 0.010 0.000 2.392 257 V HA -0.199 3.917 4.120 -0.006 0.000 0.249 257 V C 2.498 178.603 176.094 0.017 0.000 1.059 257 V CA 1.483 63.791 62.300 0.014 0.000 1.051 257 V CB -0.618 31.211 31.823 0.010 0.000 0.658 257 V HN 0.299 nan 8.190 nan 0.000 0.455 258 L N 1.160 122.390 121.223 0.012 0.000 1.994 258 L HA -0.091 4.245 4.340 -0.006 0.000 0.208 258 L C 2.481 179.361 176.870 0.016 0.000 1.071 258 L CA 2.468 57.315 54.840 0.012 0.000 0.745 258 L CB -1.028 41.034 42.059 0.004 0.000 0.892 258 L HN 0.202 nan 8.230 nan 0.000 0.431 259 A N -0.747 122.082 122.820 0.016 0.000 1.940 259 A HA -0.253 4.064 4.320 -0.006 0.000 0.219 259 A C 2.374 179.970 177.584 0.020 0.000 1.176 259 A CA 2.075 54.124 52.037 0.020 0.000 0.631 259 A CB -0.562 18.450 19.000 0.021 0.000 0.814 259 A HN 0.545 nan 8.150 nan 0.000 0.446 260 K N -0.629 119.783 120.400 0.020 0.000 2.025 260 K HA -0.118 4.198 4.320 -0.006 0.000 0.207 260 K C 2.024 178.637 176.600 0.022 0.000 1.049 260 K CA 1.302 57.602 56.287 0.022 0.000 0.933 260 K CB -0.155 32.359 32.500 0.024 0.000 0.714 260 K HN 0.419 nan 8.250 nan 0.000 0.438 261 E N 1.021 121.239 120.200 0.029 0.000 2.085 261 E HA -0.197 4.149 4.350 -0.006 0.000 0.194 261 E C 1.995 178.597 176.600 0.004 0.000 0.994 261 E CA 1.040 57.458 56.400 0.030 0.000 0.801 261 E CB -0.214 29.519 29.700 0.055 0.000 0.743 261 E HN 0.319 nan 8.360 nan 0.000 0.453 262 L N 0.864 122.093 121.223 0.009 0.000 2.450 262 L HA -0.142 4.194 4.340 -0.006 0.000 0.224 262 L C 2.003 178.879 176.870 0.010 0.000 1.149 262 L CA 0.649 55.492 54.840 0.006 0.000 0.816 262 L CB -0.252 41.815 42.059 0.013 0.000 0.932 262 L HN 0.080 nan 8.230 nan 0.000 0.449 263 E N -0.246 119.961 120.200 0.011 0.000 2.409 263 E HA -0.161 4.186 4.350 -0.006 0.000 0.198 263 E C 0.561 177.169 176.600 0.012 0.000 1.024 263 E CA 0.519 56.928 56.400 0.015 0.000 0.861 263 E CB 0.114 29.823 29.700 0.015 0.000 0.788 263 E HN 0.412 nan 8.360 nan 0.000 0.521 264 D N -0.015 120.381 120.400 -0.007 0.000 2.336 264 D HA -0.028 4.608 4.640 -0.006 0.000 0.228 264 D C 1.290 177.597 176.300 0.011 0.000 1.120 264 D CA 0.051 54.041 54.000 -0.017 0.000 0.839 264 D CB 0.610 41.358 40.800 -0.086 0.000 0.932 264 D HN -0.008 nan 8.370 nan 0.000 0.509 265 V N 0.857 120.795 119.914 0.040 0.000 2.759 265 V HA -0.174 3.943 4.120 -0.006 0.000 0.256 265 V C 1.041 177.249 176.094 0.190 0.000 1.080 265 V CA 1.403 63.748 62.300 0.075 0.000 1.101 265 V CB -0.134 31.713 31.823 0.040 0.000 0.698 265 V HN 0.148 nan 8.190 nan 0.000 0.477 266 N N 0.367 119.168 118.700 0.168 0.000 2.322 266 N HA 0.104 4.840 4.740 -0.006 0.000 0.194 266 N C 0.084 175.660 175.510 0.109 0.000 1.126 266 N CA 0.299 53.441 53.050 0.153 0.000 0.845 266 N CB 0.131 38.685 38.487 0.112 0.000 0.976 266 N HN 0.568 nan 8.380 nan 0.000 0.475 267 K N -0.273 120.190 120.400 0.105 0.000 2.221 267 K HA 0.181 4.497 4.320 -0.006 0.000 0.258 267 K C -0.416 176.280 176.600 0.161 0.000 0.944 267 K CA -0.719 55.639 56.287 0.117 0.000 0.823 267 K CB 1.878 34.412 32.500 0.056 0.000 1.113 267 K HN 0.065 nan 8.250 nan 0.000 0.431 268 W N 1.692 122.981 121.300 -0.019 0.000 2.223 268 W HA 0.014 4.670 4.660 -0.006 0.000 0.334 268 W C 0.734 177.238 176.519 -0.026 0.000 1.334 268 W CA 1.754 59.085 57.345 -0.025 0.000 1.246 268 W CB 0.734 30.169 29.460 -0.042 0.000 1.184 268 W HN 1.000 nan 8.180 nan 0.000 0.563 269 G N 3.944 112.625 108.800 -0.197 0.000 2.132 269 G HA2 -0.330 3.627 3.960 -0.006 0.000 0.234 269 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.234 269 G C -0.278 174.564 174.900 -0.097 0.000 0.989 269 G CA -0.134 44.908 45.100 -0.096 0.000 0.676 269 G HN 0.596 nan 8.290 nan 0.000 0.522 270 L N 1.386 122.532 121.223 -0.129 0.000 2.615 270 L HA 0.224 4.560 4.340 -0.006 0.000 0.284 270 L C 1.081 177.901 176.870 -0.083 0.000 1.237 270 L CA 0.383 55.133 54.840 -0.150 0.000 0.905 270 L CB -0.107 41.891 42.059 -0.103 0.000 1.149 270 L HN 0.383 nan 8.230 nan 0.000 0.499 271 H N 4.355 123.413 119.070 -0.019 0.000 3.629 271 H HA 0.003 4.555 4.556 -0.006 0.000 0.245 271 H C 1.167 176.469 175.328 -0.042 0.000 1.599 271 H CA 0.083 56.126 56.048 -0.008 0.000 1.557 271 H CB 0.250 30.013 29.762 0.001 0.000 1.823 271 H HN 0.632 nan 8.280 nan 0.000 0.614 272 V N 2.292 122.198 119.914 -0.014 0.000 2.548 272 V HA -0.230 3.887 4.120 -0.006 0.000 0.249 272 V C 1.370 177.307 176.094 -0.263 0.000 1.055 272 V CA 1.576 63.770 62.300 -0.177 0.000 1.065 272 V CB -0.430 31.234 31.823 -0.264 0.000 0.681 272 V HN 0.566 nan 8.190 nan 0.000 0.462 273 F N 0.093 119.987 119.950 -0.093 0.000 2.259 273 F HA 0.030 4.554 4.527 -0.006 0.000 0.298 273 F C 2.582 178.325 175.800 -0.095 0.000 1.088 273 F CA 1.575 59.489 58.000 -0.144 0.000 1.358 273 F CB -0.511 38.349 39.000 -0.234 0.000 1.040 273 F HN 0.009 nan 8.300 nan 0.000 0.505 274 R N 0.658 121.220 120.500 0.104 0.000 2.081 274 R HA -0.134 4.202 4.340 -0.006 0.000 0.235 274 R C 2.241 178.556 176.300 0.025 0.000 1.131 274 R CA 1.474 57.601 56.100 0.046 0.000 0.960 274 R CB -0.591 29.733 30.300 0.041 0.000 0.856 274 R HN 0.280 nan 8.270 nan 0.000 0.436 275 I N 0.602 121.182 120.570 0.016 0.000 2.264 275 I HA -0.299 3.867 4.170 -0.006 0.000 0.248 275 I C 2.513 178.613 176.117 -0.028 0.000 1.111 275 I CA 1.324 62.617 61.300 -0.011 0.000 1.382 275 I CB -0.320 37.662 38.000 -0.030 0.000 1.060 275 I HN 0.244 nan 8.210 nan 0.000 0.418 276 A N 0.376 123.173 122.820 -0.038 0.000 1.902 276 A HA -0.235 4.082 4.320 -0.006 0.000 0.217 276 A C 2.213 179.788 177.584 -0.015 0.000 1.181 276 A CA 1.804 53.820 52.037 -0.036 0.000 0.623 276 A CB -0.531 18.449 19.000 -0.035 0.000 0.818 276 A HN 0.444 nan 8.150 nan 0.000 0.443 277 E N -0.195 120.004 120.200 -0.002 0.000 2.028 277 E HA -0.100 4.246 4.350 -0.006 0.000 0.191 277 E C 1.973 178.567 176.600 -0.011 0.000 0.988 277 E CA 1.148 57.544 56.400 -0.006 0.000 0.799 277 E CB -0.281 29.415 29.700 -0.007 0.000 0.755 277 E HN 0.592 nan 8.360 nan 0.000 0.447 278 L N 1.015 122.233 121.223 -0.008 0.000 2.131 278 L HA -0.137 4.200 4.340 -0.006 0.000 0.210 278 L C 2.389 179.251 176.870 -0.013 0.000 1.092 278 L CA 1.197 56.032 54.840 -0.008 0.000 0.759 278 L CB -0.392 41.667 42.059 -0.001 0.000 0.903 278 L HN 0.183 nan 8.230 nan 0.000 0.435 279 S N -0.620 115.070 115.700 -0.017 0.000 2.593 279 S HA 0.150 4.616 4.470 -0.006 0.000 0.217 279 S C 1.365 175.949 174.600 -0.025 0.000 0.966 279 S CA 0.217 58.402 58.200 -0.024 0.000 0.914 279 S CB 0.061 63.243 63.200 -0.031 0.000 0.776 279 S HN 0.508 nan 8.310 nan 0.000 0.523 280 G N 2.088 110.875 108.800 -0.021 0.000 2.314 280 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.292 280 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.292 280 G C 0.212 175.099 174.900 -0.022 0.000 1.059 280 G CA 0.097 45.185 45.100 -0.020 0.000 0.982 280 G HN 0.906 nan 8.290 nan 0.000 0.505 281 N N -1.366 117.321 118.700 -0.023 0.000 2.754 281 N HA -0.186 4.551 4.740 -0.006 0.000 0.248 281 N C 0.830 176.319 175.510 -0.035 0.000 1.093 281 N CA 1.616 54.651 53.050 -0.025 0.000 0.699 281 N CB -0.580 37.899 38.487 -0.015 0.000 1.016 281 N HN 0.793 nan 8.380 nan 0.000 0.552 282 R N -0.333 120.141 120.500 -0.042 0.000 2.816 282 R HA 0.198 4.534 4.340 -0.006 0.000 0.382 282 R C -1.669 174.593 176.300 -0.064 0.000 1.140 282 R CA -0.866 55.203 56.100 -0.052 0.000 1.050 282 R CB 0.783 31.053 30.300 -0.049 0.000 1.396 282 R HN 0.322 nan 8.270 nan 0.000 0.583 283 P HA -0.169 nan 4.420 nan 0.000 0.217 283 P C 1.355 178.593 177.300 -0.103 0.000 1.150 283 P CA 0.768 63.813 63.100 -0.091 0.000 0.832 283 P CB 0.365 31.994 31.700 -0.120 0.000 0.787 284 L N -0.104 121.044 121.223 -0.124 0.000 2.056 284 L HA -0.046 4.291 4.340 -0.006 0.000 0.207 284 L C 2.295 179.108 176.870 -0.095 0.000 1.078 284 L CA 2.168 56.927 54.840 -0.136 0.000 0.749 284 L CB -1.634 40.312 42.059 -0.188 0.000 0.901 284 L HN -0.101 nan 8.230 nan 0.000 0.433 285 T N -0.674 113.830 114.554 -0.083 0.000 2.708 285 T HA -0.160 4.186 4.350 -0.006 0.000 0.266 285 T C 1.913 176.589 174.700 -0.040 0.000 1.037 285 T CA 2.002 64.060 62.100 -0.071 0.000 1.146 285 T CB -0.486 68.337 68.868 -0.075 0.000 0.865 285 T HN 0.396 nan 8.240 nan 0.000 0.435 286 V N -0.027 119.865 119.914 -0.036 0.000 2.453 286 V HA 0.016 4.132 4.120 -0.006 0.000 0.247 286 V C 2.244 178.351 176.094 0.021 0.000 1.048 286 V CA 1.210 63.511 62.300 0.002 0.000 1.049 286 V CB -1.010 30.805 31.823 -0.012 0.000 0.672 286 V HN 0.446 nan 8.190 nan 0.000 0.457 287 I N -0.477 120.081 120.570 -0.021 0.000 2.315 287 I HA -0.154 4.013 4.170 -0.006 0.000 0.248 287 I C 2.855 178.962 176.117 -0.017 0.000 1.117 287 I CA 1.688 62.969 61.300 -0.033 0.000 1.404 287 I CB -0.313 37.649 38.000 -0.064 0.000 1.071 287 I HN 0.244 nan 8.210 nan 0.000 0.419 288 M N -0.383 119.208 119.600 -0.014 0.000 2.132 288 M HA -0.233 4.244 4.480 -0.006 0.000 0.263 288 M C 2.446 178.754 176.300 0.012 0.000 1.065 288 M CA 1.851 57.149 55.300 -0.003 0.000 1.122 288 M CB -1.354 31.181 32.600 -0.108 0.000 1.365 288 M HN 0.290 nan 8.290 nan 0.000 0.411 289 H N 0.404 119.424 119.070 -0.083 0.000 2.321 289 H HA -0.094 4.458 4.556 -0.006 0.000 0.300 289 H C 1.788 177.140 175.328 0.040 0.000 1.087 289 H CA 2.562 58.585 56.048 -0.042 0.000 1.319 289 H CB -0.099 29.635 29.762 -0.046 0.000 1.379 289 H HN 0.265 nan 8.280 nan 0.000 0.501 290 T N 0.697 115.261 114.554 0.017 0.000 2.684 290 T HA -0.147 4.199 4.350 -0.006 0.000 0.267 290 T C 2.243 176.907 174.700 -0.061 0.000 1.036 290 T CA 1.699 63.776 62.100 -0.038 0.000 1.148 290 T CB -0.308 68.553 68.868 -0.013 0.000 0.863 290 T HN 0.284 nan 8.240 nan 0.000 0.436 291 I N -0.041 120.495 120.570 -0.055 0.000 2.179 291 I HA -0.138 4.028 4.170 -0.006 0.000 0.242 291 I C 2.118 178.260 176.117 0.041 0.000 1.088 291 I CA 1.354 62.572 61.300 -0.136 0.000 1.357 291 I CB -0.386 37.502 38.000 -0.187 0.000 1.051 291 I HN 0.128 nan 8.210 nan 0.000 0.409 292 F N 1.075 120.968 119.950 -0.095 0.000 2.095 292 F HA -0.260 4.262 4.527 -0.007 0.000 0.298 292 F C 2.779 178.533 175.800 -0.076 0.000 1.104 292 F CA 1.410 59.383 58.000 -0.046 0.000 1.232 292 F CB -0.769 38.216 39.000 -0.025 0.000 0.987 292 F HN 0.112 nan 8.300 nan 0.000 0.475 293 Q N -0.044 119.758 119.800 0.004 0.000 2.050 293 Q HA -0.232 4.104 4.340 -0.006 0.000 0.202 293 Q C 2.225 178.218 176.000 -0.012 0.000 0.980 293 Q CA 1.684 57.454 55.803 -0.055 0.000 0.840 293 Q CB -0.685 27.964 28.738 -0.149 0.000 0.898 293 Q HN 0.425 nan 8.270 nan 0.000 0.424 294 E N 1.066 121.261 120.200 -0.008 0.000 2.085 294 E HA -0.161 4.185 4.350 -0.006 0.000 0.194 294 E C 1.450 178.076 176.600 0.043 0.000 0.994 294 E CA 1.305 57.719 56.400 0.024 0.000 0.801 294 E CB 0.038 29.758 29.700 0.034 0.000 0.743 294 E HN 0.167 nan 8.360 nan 0.000 0.453 295 R N -0.091 120.429 120.500 0.032 0.000 2.334 295 R HA 0.044 4.381 4.340 -0.006 0.000 0.220 295 R C 0.041 176.347 176.300 0.009 0.000 0.917 295 R CA 0.618 56.737 56.100 0.032 0.000 1.073 295 R CB 0.200 30.512 30.300 0.019 0.000 1.056 295 R HN 0.125 nan 8.270 nan 0.000 0.506 296 D N 0.068 120.474 120.400 0.010 0.000 2.911 296 D HA -0.191 4.445 4.640 -0.006 0.000 0.227 296 D C 0.517 176.827 176.300 0.018 0.000 1.164 296 D CA 0.526 54.533 54.000 0.011 0.000 0.782 296 D CB -1.027 39.773 40.800 0.000 0.000 1.094 296 D HN 0.269 nan 8.370 nan 0.000 0.425 297 L N -0.673 120.561 121.223 0.018 0.000 2.201 297 L HA -0.112 4.224 4.340 -0.006 0.000 0.212 297 L C 2.386 179.382 176.870 0.211 0.000 1.105 297 L CA 0.543 55.427 54.840 0.072 0.000 0.775 297 L CB -0.211 41.684 42.059 -0.273 0.000 0.913 297 L HN 0.179 nan 8.230 nan 0.000 0.440 298 L N -0.287 121.053 121.223 0.195 0.000 2.017 298 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 298 L C 2.540 179.485 176.870 0.125 0.000 1.073 298 L CA 1.704 56.663 54.840 0.199 0.000 0.745 298 L CB -0.524 41.631 42.059 0.160 0.000 0.894 298 L HN 0.079 nan 8.230 nan 0.000 0.432 299 K N -0.937 119.501 120.400 0.063 0.000 2.025 299 K HA -0.123 4.193 4.320 -0.006 0.000 0.207 299 K C 2.122 178.699 176.600 -0.039 0.000 1.049 299 K CA 1.828 58.124 56.287 0.015 0.000 0.933 299 K CB -0.348 32.150 32.500 -0.004 0.000 0.714 299 K HN 0.247 nan 8.250 nan 0.000 0.438 300 T N 0.444 114.933 114.554 -0.108 0.000 2.684 300 T HA -0.133 4.213 4.350 -0.006 0.000 0.267 300 T C 1.130 175.533 174.700 -0.496 0.000 1.036 300 T CA 1.431 63.319 62.100 -0.355 0.000 1.148 300 T CB -0.178 68.371 68.868 -0.530 0.000 0.863 300 T HN 0.097 nan 8.240 nan 0.000 0.436 301 F N 0.720 120.692 119.950 0.035 0.000 2.641 301 F HA 0.374 4.898 4.527 -0.005 0.000 0.302 301 F C 0.675 176.515 175.800 0.067 0.000 1.098 301 F CA -0.486 57.548 58.000 0.056 0.000 1.318 301 F CB 0.084 39.133 39.000 0.083 0.000 1.035 301 F HN -0.183 nan 8.300 nan 0.000 0.551 302 K N 0.927 121.417 120.400 0.150 0.000 3.077 302 K HA -0.210 4.107 4.320 -0.006 0.000 0.264 302 K C -0.316 176.360 176.600 0.127 0.000 1.008 302 K CA 0.488 56.840 56.287 0.109 0.000 0.740 302 K CB -2.295 30.251 32.500 0.077 0.000 1.273 302 K HN 0.399 nan 8.250 nan 0.000 0.477 303 I N 1.948 122.613 120.570 0.160 0.000 2.396 303 I HA 0.098 4.264 4.170 -0.006 0.000 0.289 303 I C -1.679 174.497 176.117 0.098 0.000 1.056 303 I CA -2.073 59.306 61.300 0.131 0.000 1.365 303 I CB 0.416 38.521 38.000 0.175 0.000 1.407 303 I HN -0.139 nan 8.210 nan 0.000 0.509 304 P HA -0.001 nan 4.420 nan 0.000 0.271 304 P C 0.801 178.139 177.300 0.063 0.000 1.216 304 P CA -0.165 62.969 63.100 0.058 0.000 0.771 304 P CB 1.208 32.932 31.700 0.040 0.000 0.864 305 V N 3.118 123.077 119.914 0.075 0.000 2.332 305 V HA -0.243 3.873 4.120 -0.006 0.000 0.248 305 V C 1.674 177.801 176.094 0.056 0.000 1.055 305 V CA 2.683 65.041 62.300 0.095 0.000 1.038 305 V CB -0.912 30.980 31.823 0.115 0.000 0.651 305 V HN 0.671 nan 8.190 nan 0.000 0.450 306 D N -1.499 118.922 120.400 0.034 0.000 2.178 306 D HA -0.161 4.476 4.640 -0.006 0.000 0.202 306 D C 1.917 178.226 176.300 0.014 0.000 0.974 306 D CA 1.764 55.772 54.000 0.014 0.000 0.841 306 D CB -0.745 40.062 40.800 0.012 0.000 0.953 306 D HN 0.501 nan 8.370 nan 0.000 0.478 307 T N 0.984 115.551 114.554 0.020 0.000 2.812 307 T HA -0.068 4.279 4.350 -0.006 0.000 0.264 307 T C 1.909 176.622 174.700 0.021 0.000 1.042 307 T CA 0.674 62.783 62.100 0.016 0.000 1.140 307 T CB -0.270 68.599 68.868 0.001 0.000 0.870 307 T HN 0.060 nan 8.240 nan 0.000 0.445 308 L N 1.155 122.386 121.223 0.013 0.000 2.046 308 L HA 0.000 4.337 4.340 -0.006 0.000 0.208 308 L C 2.023 178.896 176.870 0.006 0.000 1.077 308 L CA 1.500 56.337 54.840 -0.004 0.000 0.747 308 L CB -0.615 41.440 42.059 -0.008 0.000 0.896 308 L HN 0.134 nan 8.230 nan 0.000 0.432 309 I N -0.691 119.876 120.570 -0.006 0.000 2.202 309 I HA -0.232 3.935 4.170 -0.006 0.000 0.242 309 I C 2.358 178.457 176.117 -0.029 0.000 1.091 309 I CA 1.607 62.880 61.300 -0.045 0.000 1.368 309 I CB -1.874 36.077 38.000 -0.082 0.000 1.058 309 I HN 0.280 nan 8.210 nan 0.000 0.410 310 T N 0.521 115.073 114.554 -0.003 0.000 2.684 310 T HA -0.255 4.092 4.350 -0.006 0.000 0.267 310 T C 1.897 176.602 174.700 0.009 0.000 1.036 310 T CA 1.656 63.758 62.100 0.003 0.000 1.148 310 T CB -0.641 68.239 68.868 0.019 0.000 0.863 310 T HN 0.302 nan 8.240 nan 0.000 0.436 311 Y N 1.824 122.088 120.300 -0.060 0.000 2.128 311 Y HA -0.098 4.448 4.550 -0.008 0.000 0.284 311 Y C 2.045 177.911 175.900 -0.057 0.000 1.154 311 Y CA 1.079 59.141 58.100 -0.064 0.000 1.149 311 Y CB -0.574 37.828 38.460 -0.097 0.000 0.976 311 Y HN 0.123 nan 8.280 nan 0.000 0.505 312 L N -0.666 120.504 121.223 -0.088 0.000 2.012 312 L HA -0.310 4.026 4.340 -0.006 0.000 0.210 312 L C 2.566 179.334 176.870 -0.170 0.000 1.073 312 L CA 1.937 56.687 54.840 -0.150 0.000 0.748 312 L CB -0.577 41.431 42.059 -0.085 0.000 0.891 312 L HN 0.333 nan 8.230 nan 0.000 0.431 313 M N -1.078 118.451 119.600 -0.118 0.000 2.132 313 M HA -0.172 4.304 4.480 -0.006 0.000 0.263 313 M C 2.314 178.570 176.300 -0.074 0.000 1.065 313 M CA 1.903 57.154 55.300 -0.081 0.000 1.122 313 M CB -0.591 31.976 32.600 -0.056 0.000 1.365 313 M HN 0.228 nan 8.290 nan 0.000 0.411 314 T N 1.224 115.711 114.554 -0.112 0.000 2.720 314 T HA -0.162 4.185 4.350 -0.006 0.000 0.268 314 T C 1.680 176.320 174.700 -0.099 0.000 1.037 314 T CA 1.284 63.336 62.100 -0.080 0.000 1.144 314 T CB -0.343 68.439 68.868 -0.142 0.000 0.864 314 T HN 0.218 nan 8.240 nan 0.000 0.444 315 L N 1.272 122.282 121.223 -0.355 0.000 2.017 315 L HA -0.006 4.330 4.340 -0.006 0.000 0.208 315 L C 2.447 179.335 176.870 0.029 0.000 1.073 315 L CA 1.936 56.596 54.840 -0.300 0.000 0.745 315 L CB -0.694 41.082 42.059 -0.472 0.000 0.894 315 L HN 0.257 nan 8.230 nan 0.000 0.432 316 E N -0.877 119.335 120.200 0.020 0.000 2.110 316 E HA -0.244 4.103 4.350 -0.006 0.000 0.193 316 E C 1.501 178.194 176.600 0.154 0.000 0.988 316 E CA 1.360 57.825 56.400 0.108 0.000 0.804 316 E CB -0.017 29.677 29.700 -0.009 0.000 0.745 316 E HN 0.522 nan 8.360 nan 0.000 0.458 317 D N -0.679 119.782 120.400 0.101 0.000 2.310 317 D HA -0.107 4.530 4.640 -0.006 0.000 0.212 317 D C 0.794 177.089 176.300 -0.008 0.000 0.965 317 D CA 0.886 54.916 54.000 0.050 0.000 0.879 317 D CB -0.063 40.746 40.800 0.015 0.000 0.921 317 D HN 0.366 nan 8.370 nan 0.000 0.510 318 H N -1.776 117.312 119.070 0.030 0.000 2.551 318 H HA 0.161 4.713 4.556 -0.006 0.000 0.271 318 H C -0.359 174.975 175.328 0.010 0.000 0.984 318 H CA -0.179 55.878 56.048 0.015 0.000 1.164 318 H CB -0.069 29.651 29.762 -0.070 0.000 1.437 318 H HN 0.088 nan 8.280 nan 0.000 0.550 319 Y N 0.837 121.228 120.300 0.152 0.000 2.309 319 Y HA 0.116 4.664 4.550 -0.004 0.000 0.327 319 Y C 0.634 176.679 175.900 0.242 0.000 1.172 319 Y CA -0.244 57.944 58.100 0.146 0.000 1.280 319 Y CB 0.476 38.963 38.460 0.045 0.000 1.234 319 Y HN 0.245 nan 8.280 nan 0.000 0.512 320 H N 2.132 121.314 119.070 0.186 0.000 2.668 320 H HA 0.249 4.800 4.556 -0.007 0.000 0.303 320 H C 0.510 175.907 175.328 0.115 0.000 1.074 320 H CA -0.141 55.978 56.048 0.117 0.000 1.406 320 H CB 1.388 31.221 29.762 0.119 0.000 1.442 320 H HN 0.980 nan 8.280 nan 0.000 0.482 321 A N 3.409 126.334 122.820 0.174 0.000 1.972 321 A HA -0.207 4.110 4.320 -0.006 0.000 0.219 321 A C 1.719 179.365 177.584 0.104 0.000 1.169 321 A CA 1.596 53.699 52.037 0.109 0.000 0.635 321 A CB -0.230 18.803 19.000 0.055 0.000 0.810 321 A HN 0.832 nan 8.150 nan 0.000 0.446 322 D N -0.715 119.753 120.400 0.113 0.000 2.324 322 D HA 0.109 4.745 4.640 -0.006 0.000 0.235 322 D C -0.025 176.351 176.300 0.125 0.000 1.095 322 D CA 0.078 54.136 54.000 0.098 0.000 0.871 322 D CB -0.450 40.395 40.800 0.075 0.000 0.906 322 D HN 0.118 nan 8.370 nan 0.000 0.522 323 V N 0.909 120.920 119.914 0.161 0.000 2.398 323 V HA 0.505 4.621 4.120 -0.006 0.000 0.286 323 V C 1.340 177.506 176.094 0.119 0.000 1.026 323 V CA -0.352 62.042 62.300 0.156 0.000 0.868 323 V CB 1.182 33.125 31.823 0.200 0.000 0.982 323 V HN 0.191 nan 8.190 nan 0.000 0.443 324 A N 3.939 126.815 122.820 0.093 0.000 1.930 324 A HA -0.137 4.180 4.320 -0.006 0.000 0.217 324 A C 1.729 179.371 177.584 0.097 0.000 1.175 324 A CA 1.765 53.845 52.037 0.072 0.000 0.627 324 A CB -0.267 18.758 19.000 0.043 0.000 0.815 324 A HN 0.915 nan 8.150 nan 0.000 0.443 325 Y N -1.194 119.063 120.300 -0.071 0.000 2.447 325 Y HA 0.220 4.766 4.550 -0.007 0.000 0.286 325 Y C 0.797 176.555 175.900 -0.236 0.000 1.153 325 Y CA 0.433 58.430 58.100 -0.172 0.000 1.241 325 Y CB 0.257 38.439 38.460 -0.464 0.000 1.284 325 Y HN 0.349 nan 8.280 nan 0.000 0.520 326 H N 2.109 121.227 119.070 0.080 0.000 2.998 326 H HA 0.190 4.743 4.556 -0.005 0.000 0.241 326 H C -0.845 174.545 175.328 0.103 0.000 1.852 326 H CA -0.114 55.913 56.048 -0.034 0.000 1.419 326 H CB -0.775 28.763 29.762 -0.372 0.000 1.793 326 H HN 0.419 nan 8.280 nan 0.000 0.553 327 N N -0.833 117.963 118.700 0.160 0.000 3.229 327 N HA 0.024 4.760 4.740 -0.006 0.000 0.315 327 N C 0.828 176.238 175.510 -0.165 0.000 1.520 327 N CA -0.956 52.191 53.050 0.162 0.000 0.769 327 N CB 0.298 38.859 38.487 0.122 0.000 1.766 327 N HN 0.114 nan 8.380 nan 0.000 0.618 328 N N 0.130 118.711 118.700 -0.198 0.000 2.364 328 N HA -0.126 4.610 4.740 -0.006 0.000 0.183 328 N C 1.092 176.411 175.510 -0.319 0.000 1.022 328 N CA 1.246 54.039 53.050 -0.429 0.000 0.883 328 N CB -0.452 37.918 38.487 -0.194 0.000 0.965 328 N HN 0.686 nan 8.380 nan 0.000 0.438 329 I N 0.320 120.792 120.570 -0.164 0.000 2.233 329 I HA -0.207 3.960 4.170 -0.006 0.000 0.243 329 I C 2.636 178.699 176.117 -0.090 0.000 1.093 329 I CA 1.295 62.517 61.300 -0.129 0.000 1.380 329 I CB -0.650 37.284 38.000 -0.111 0.000 1.067 329 I HN 0.143 nan 8.210 nan 0.000 0.413 330 H N 1.789 120.740 119.070 -0.199 0.000 2.289 330 H HA -0.194 4.358 4.556 -0.007 0.000 0.296 330 H C 2.192 177.318 175.328 -0.337 0.000 1.091 330 H CA 2.010 57.790 56.048 -0.446 0.000 1.274 330 H CB -0.226 29.174 29.762 -0.602 0.000 1.364 330 H HN 0.278 nan 8.280 nan 0.000 0.490 331 A N 1.157 123.666 122.820 -0.518 0.000 1.873 331 A HA -0.211 4.105 4.320 -0.006 0.000 0.218 331 A C 2.735 180.096 177.584 -0.372 0.000 1.193 331 A CA 2.656 54.384 52.037 -0.514 0.000 0.629 331 A CB -1.685 16.781 19.000 -0.889 0.000 0.826 331 A HN 0.702 nan 8.150 nan 0.000 0.447 332 A N -0.407 122.212 122.820 -0.336 0.000 1.908 332 A HA -0.251 4.065 4.320 -0.006 0.000 0.218 332 A C 1.861 179.311 177.584 -0.223 0.000 1.181 332 A CA 2.419 54.316 52.037 -0.234 0.000 0.627 332 A CB -0.797 18.081 19.000 -0.203 0.000 0.818 332 A HN 0.594 nan 8.150 nan 0.000 0.445 333 D N -0.590 119.647 120.400 -0.273 0.000 2.097 333 D HA -0.113 4.523 4.640 -0.006 0.000 0.195 333 D C 1.779 177.887 176.300 -0.320 0.000 0.989 333 D CA 1.570 55.401 54.000 -0.283 0.000 0.827 333 D CB -0.129 40.479 40.800 -0.321 0.000 0.966 333 D HN 0.152 nan 8.370 nan 0.000 0.456 334 V N -0.211 119.467 119.914 -0.393 0.000 2.427 334 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 334 V C 2.609 178.578 176.094 -0.208 0.000 1.051 334 V CA 1.019 63.115 62.300 -0.340 0.000 1.048 334 V CB -0.233 31.324 31.823 -0.443 0.000 0.666 334 V HN 0.139 nan 8.190 nan 0.000 0.456 335 V N -0.225 119.591 119.914 -0.163 0.000 2.295 335 V HA -0.286 3.830 4.120 -0.006 0.000 0.246 335 V C 2.539 178.623 176.094 -0.016 0.000 1.049 335 V CA 2.301 64.560 62.300 -0.068 0.000 1.024 335 V CB -0.567 31.224 31.823 -0.053 0.000 0.648 335 V HN 0.548 nan 8.190 nan 0.000 0.447 336 Q N -0.296 119.471 119.800 -0.054 0.000 2.119 336 Q HA -0.146 4.191 4.340 -0.006 0.000 0.201 336 Q C 2.384 178.404 176.000 0.033 0.000 0.972 336 Q CA 2.012 57.820 55.803 0.009 0.000 0.847 336 Q CB -0.086 28.619 28.738 -0.055 0.000 0.903 336 Q HN 0.660 nan 8.270 nan 0.000 0.433 337 S N 0.066 115.707 115.700 -0.099 0.000 2.355 337 S HA -0.097 4.369 4.470 -0.006 0.000 0.222 337 S C 1.997 176.681 174.600 0.140 0.000 1.031 337 S CA 1.629 59.769 58.200 -0.100 0.000 0.993 337 S CB -0.455 62.562 63.200 -0.305 0.000 0.859 337 S HN 0.463 nan 8.310 nan 0.000 0.453 338 T N 0.991 115.572 114.554 0.046 0.000 2.720 338 T HA -0.204 4.143 4.350 -0.006 0.000 0.268 338 T C 1.722 176.490 174.700 0.113 0.000 1.037 338 T CA 1.957 64.084 62.100 0.045 0.000 1.144 338 T CB -0.571 68.284 68.868 -0.021 0.000 0.864 338 T HN 0.617 nan 8.240 nan 0.000 0.444 339 H N 0.957 120.056 119.070 0.047 0.000 2.353 339 H HA -0.061 4.492 4.556 -0.006 0.000 0.298 339 H C 1.970 177.366 175.328 0.113 0.000 1.103 339 H CA 1.644 57.732 56.048 0.067 0.000 1.293 339 H CB -0.615 29.179 29.762 0.054 0.000 1.372 339 H HN 0.167 nan 8.280 nan 0.000 0.501 340 V N 0.701 120.630 119.914 0.025 0.000 2.307 340 V HA -0.227 3.890 4.120 -0.006 0.000 0.245 340 V C 2.782 178.938 176.094 0.102 0.000 1.045 340 V CA 1.746 64.078 62.300 0.053 0.000 1.024 340 V CB -0.673 31.361 31.823 0.353 0.000 0.651 340 V HN 0.421 nan 8.190 nan 0.000 0.449 341 L N -0.680 120.659 121.223 0.194 0.000 2.081 341 L HA -0.232 4.104 4.340 -0.006 0.000 0.212 341 L C 2.427 179.402 176.870 0.174 0.000 1.080 341 L CA 1.570 56.512 54.840 0.171 0.000 0.754 341 L CB -0.551 41.557 42.059 0.083 0.000 0.893 341 L HN 0.323 nan 8.230 nan 0.000 0.433 342 L N -0.976 120.312 121.223 0.108 0.000 2.131 342 L HA -0.171 4.165 4.340 -0.006 0.000 0.210 342 L C 2.311 179.241 176.870 0.100 0.000 1.092 342 L CA 0.927 55.840 54.840 0.122 0.000 0.759 342 L CB -0.256 41.851 42.059 0.079 0.000 0.903 342 L HN 0.171 nan 8.230 nan 0.000 0.435 343 S N -1.609 114.100 115.700 0.015 0.000 2.603 343 S HA -0.035 4.432 4.470 -0.006 0.000 0.220 343 S C 0.931 175.548 174.600 0.028 0.000 0.967 343 S CA 0.058 58.257 58.200 -0.002 0.000 0.920 343 S CB -0.264 62.886 63.200 -0.083 0.000 0.773 343 S HN 0.334 nan 8.310 nan 0.000 0.529 344 T N 3.277 117.872 114.554 0.068 0.000 2.946 344 T HA 0.058 4.404 4.350 -0.006 0.000 0.311 344 T C -1.613 173.103 174.700 0.026 0.000 1.063 344 T CA -1.303 60.831 62.100 0.057 0.000 1.139 344 T CB 0.658 69.594 68.868 0.114 0.000 0.994 344 T HN 0.012 nan 8.240 nan 0.000 0.547 345 P HA -0.095 nan 4.420 nan 0.000 0.216 345 P C 1.120 178.402 177.300 -0.031 0.000 1.153 345 P CA 1.283 64.372 63.100 -0.019 0.000 0.858 345 P CB -0.017 31.664 31.700 -0.032 0.000 0.789 346 A N -1.484 121.310 122.820 -0.044 0.000 2.172 346 A HA -0.058 4.259 4.320 -0.006 0.000 0.216 346 A C 1.779 179.317 177.584 -0.077 0.000 1.154 346 A CA 1.092 53.086 52.037 -0.072 0.000 0.701 346 A CB -1.190 17.747 19.000 -0.106 0.000 0.789 346 A HN 0.193 nan 8.150 nan 0.000 0.465 347 L N -0.811 120.391 121.223 -0.034 0.000 2.906 347 L HA 0.190 4.526 4.340 -0.006 0.000 0.255 347 L C 0.124 176.981 176.870 -0.021 0.000 1.166 347 L CA -0.324 54.498 54.840 -0.030 0.000 0.977 347 L CB 0.170 42.292 42.059 0.105 0.000 1.313 347 L HN 0.279 nan 8.230 nan 0.000 0.549 348 E N 1.242 121.431 120.200 -0.019 0.000 2.465 348 E HA 0.064 4.410 4.350 -0.006 0.000 0.260 348 E C 1.159 177.739 176.600 -0.033 0.000 0.980 348 E CA 0.645 57.038 56.400 -0.010 0.000 0.927 348 E CB 0.562 30.254 29.700 -0.014 0.000 0.934 348 E HN 0.317 nan 8.360 nan 0.000 0.459 349 A N 2.466 125.278 122.820 -0.012 0.000 2.829 349 A HA -0.261 4.056 4.320 -0.006 0.000 0.267 349 A C 1.260 178.800 177.584 -0.072 0.000 1.370 349 A CA 1.202 53.225 52.037 -0.024 0.000 0.900 349 A CB -2.026 16.958 19.000 -0.026 0.000 1.044 349 A HN 0.433 nan 8.150 nan 0.000 0.691 350 V N -1.842 117.984 119.914 -0.145 0.000 2.302 350 V HA 0.059 4.175 4.120 -0.006 0.000 0.243 350 V C 1.330 177.220 176.094 -0.341 0.000 1.036 350 V CA 1.824 63.923 62.300 -0.336 0.000 1.020 350 V CB -0.457 30.994 31.823 -0.618 0.000 0.657 350 V HN 0.518 nan 8.190 nan 0.000 0.453 351 F N 1.027 120.988 119.950 0.018 0.000 2.379 351 F HA 0.442 4.965 4.527 -0.006 0.000 0.332 351 F C 1.098 176.919 175.800 0.035 0.000 1.096 351 F CA -0.891 57.126 58.000 0.028 0.000 1.105 351 F CB 0.603 39.624 39.000 0.035 0.000 1.189 351 F HN 0.043 nan 8.300 nan 0.000 0.515 352 T N -1.897 112.809 114.554 0.255 0.000 2.766 352 T HA 0.078 4.424 4.350 -0.006 0.000 0.295 352 T C 0.904 175.713 174.700 0.182 0.000 1.024 352 T CA -0.700 61.501 62.100 0.169 0.000 1.018 352 T CB 0.700 69.655 68.868 0.146 0.000 1.002 352 T HN 0.547 nan 8.240 nan 0.000 0.532 353 D N -0.026 120.475 120.400 0.170 0.000 2.123 353 D HA -0.099 4.538 4.640 -0.006 0.000 0.196 353 D C 1.947 178.458 176.300 0.353 0.000 0.992 353 D CA 0.883 55.027 54.000 0.241 0.000 0.833 353 D CB -0.126 40.772 40.800 0.164 0.000 0.954 353 D HN 0.389 nan 8.370 nan 0.000 0.455 354 L N 1.459 122.903 121.223 0.368 0.000 2.083 354 L HA -0.142 4.194 4.340 -0.006 0.000 0.209 354 L C 2.023 178.907 176.870 0.024 0.000 1.083 354 L CA 1.628 56.572 54.840 0.173 0.000 0.752 354 L CB -0.298 41.862 42.059 0.168 0.000 0.899 354 L HN -0.062 nan 8.230 nan 0.000 0.433 355 E N -0.531 119.718 120.200 0.082 0.000 2.047 355 E HA -0.213 4.133 4.350 -0.006 0.000 0.191 355 E C 2.274 178.840 176.600 -0.058 0.000 0.987 355 E CA 1.540 57.953 56.400 0.021 0.000 0.799 355 E CB -0.193 29.569 29.700 0.104 0.000 0.752 355 E HN 0.517 nan 8.360 nan 0.000 0.449 356 I N 0.852 121.422 120.570 0.000 0.000 2.151 356 I HA -0.292 3.875 4.170 -0.006 0.000 0.243 356 I C 2.459 178.552 176.117 -0.041 0.000 1.080 356 I CA 0.712 62.004 61.300 -0.013 0.000 1.339 356 I CB -0.184 37.852 38.000 0.058 0.000 1.039 356 I HN 0.163 nan 8.210 nan 0.000 0.409 357 L N 1.032 122.210 121.223 -0.074 0.000 2.046 357 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 357 L C 2.528 179.372 176.870 -0.042 0.000 1.077 357 L CA 2.195 56.944 54.840 -0.152 0.000 0.747 357 L CB -0.809 40.997 42.059 -0.421 0.000 0.896 357 L HN 0.202 nan 8.230 nan 0.000 0.432 358 A N -0.608 122.174 122.820 -0.064 0.000 1.902 358 A HA -0.076 4.240 4.320 -0.006 0.000 0.217 358 A C 2.441 180.057 177.584 0.054 0.000 1.181 358 A CA 1.781 53.822 52.037 0.006 0.000 0.623 358 A CB -1.148 17.841 19.000 -0.018 0.000 0.818 358 A HN 0.567 nan 8.150 nan 0.000 0.443 359 A N -0.335 122.473 122.820 -0.020 0.000 1.898 359 A HA -0.025 4.291 4.320 -0.006 0.000 0.216 359 A C 2.106 179.703 177.584 0.022 0.000 1.181 359 A CA 1.512 53.526 52.037 -0.039 0.000 0.620 359 A CB -0.532 18.391 19.000 -0.128 0.000 0.819 359 A HN 0.475 nan 8.150 nan 0.000 0.442 360 I N -2.142 118.467 120.570 0.066 0.000 2.233 360 I HA -0.158 4.009 4.170 -0.006 0.000 0.243 360 I C 2.277 178.521 176.117 0.212 0.000 1.093 360 I CA 1.267 62.645 61.300 0.130 0.000 1.380 360 I CB -0.283 37.803 38.000 0.143 0.000 1.067 360 I HN 0.423 nan 8.210 nan 0.000 0.413 361 F N 1.672 121.700 119.950 0.129 0.000 2.134 361 F HA -0.224 4.298 4.527 -0.008 0.000 0.299 361 F C 2.430 178.285 175.800 0.092 0.000 1.097 361 F CA 1.397 59.494 58.000 0.162 0.000 1.264 361 F CB -0.322 38.791 39.000 0.190 0.000 1.001 361 F HN 0.010 nan 8.300 nan 0.000 0.479 362 A N -0.586 122.307 122.820 0.121 0.000 1.902 362 A HA -0.160 4.156 4.320 -0.006 0.000 0.217 362 A C 2.349 179.923 177.584 -0.018 0.000 1.181 362 A CA 1.964 54.012 52.037 0.019 0.000 0.623 362 A CB -1.246 17.803 19.000 0.082 0.000 0.818 362 A HN 0.422 nan 8.150 nan 0.000 0.443 363 S N -0.041 115.647 115.700 -0.021 0.000 2.383 363 S HA -0.069 4.398 4.470 -0.006 0.000 0.229 363 S C 2.249 176.878 174.600 0.048 0.000 1.030 363 S CA 1.215 59.384 58.200 -0.052 0.000 1.002 363 S CB -0.428 62.724 63.200 -0.080 0.000 0.829 363 S HN 0.801 nan 8.310 nan 0.000 0.467 364 A N 1.744 124.549 122.820 -0.025 0.000 1.930 364 A HA 0.034 4.350 4.320 -0.006 0.000 0.217 364 A C 2.064 179.637 177.584 -0.019 0.000 1.175 364 A CA 1.305 53.314 52.037 -0.048 0.000 0.627 364 A CB -0.647 18.315 19.000 -0.062 0.000 0.815 364 A HN 0.677 nan 8.150 nan 0.000 0.443 365 I N -2.792 117.683 120.570 -0.158 0.000 3.793 365 I HA 0.032 4.198 4.170 -0.006 0.000 0.315 365 I C 1.932 178.000 176.117 -0.081 0.000 1.275 365 I CA 0.791 61.988 61.300 -0.171 0.000 1.214 365 I CB -0.553 37.188 38.000 -0.431 0.000 1.018 365 I HN 0.501 nan 8.210 nan 0.000 0.439 366 H N 0.614 119.646 119.070 -0.064 0.000 2.489 366 H HA -0.065 4.487 4.556 -0.006 0.000 0.293 366 H C 0.112 175.320 175.328 -0.199 0.000 1.066 366 H CA 1.292 57.310 56.048 -0.049 0.000 1.305 366 H CB -0.131 29.628 29.762 -0.004 0.000 1.386 366 H HN 0.401 nan 8.280 nan 0.000 0.551 367 D N 1.183 121.098 120.400 -0.808 0.000 2.563 367 D HA 0.115 4.752 4.640 -0.006 0.000 0.237 367 D C -0.026 175.697 176.300 -0.962 0.000 1.282 367 D CA -0.285 53.034 54.000 -1.134 0.000 0.816 367 D CB 0.943 41.485 40.800 -0.431 0.000 1.066 367 D HN 0.116 nan 8.370 nan 0.000 0.501 368 V N 1.475 120.847 119.914 -0.902 0.000 2.694 368 V HA -0.038 4.079 4.120 -0.006 0.000 0.306 368 V C 0.684 176.468 176.094 -0.516 0.000 1.054 368 V CA 0.783 62.353 62.300 -1.217 0.000 1.161 368 V CB 0.700 32.082 31.823 -0.734 0.000 0.916 368 V HN 0.388 nan 8.190 nan 0.000 0.490 369 D N 3.080 123.202 120.400 -0.463 0.000 2.870 369 D HA -0.224 4.412 4.640 -0.006 0.000 0.228 369 D C 0.136 176.335 176.300 -0.170 0.000 1.147 369 D CA 1.211 55.136 54.000 -0.125 0.000 0.757 369 D CB -1.452 39.407 40.800 0.098 0.000 1.091 369 D HN 0.873 nan 8.370 nan 0.000 0.429 370 H N -0.136 118.762 119.070 -0.286 0.000 3.004 370 H HA 0.119 4.672 4.556 -0.004 0.000 0.316 370 H C -1.500 173.627 175.328 -0.334 0.000 1.014 370 H CA -0.393 55.583 56.048 -0.120 0.000 1.454 370 H CB 1.243 30.966 29.762 -0.065 0.000 1.472 370 H HN 0.163 nan 8.280 nan 0.000 0.571 371 P HA 0.079 nan 4.420 nan 0.000 0.249 371 P C 0.655 178.093 177.300 0.230 0.000 1.229 371 P CA 1.031 64.192 63.100 0.101 0.000 0.788 371 P CB 0.470 32.234 31.700 0.106 0.000 1.072 372 G N -0.169 108.890 108.800 0.431 0.000 2.136 372 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.242 372 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.242 372 G C 0.021 175.034 174.900 0.188 0.000 0.989 372 G CA 0.135 45.408 45.100 0.288 0.000 0.682 372 G HN 0.578 nan 8.290 nan 0.000 0.522 373 V N -2.496 117.539 119.914 0.201 0.000 3.078 373 V HA 0.951 5.067 4.120 -0.006 0.000 0.311 373 V C 0.482 176.666 176.094 0.151 0.000 1.138 373 V CA -0.153 62.167 62.300 0.033 0.000 1.007 373 V CB 1.543 33.253 31.823 -0.188 0.000 1.045 373 V HN 1.505 nan 8.190 nan 0.000 0.432 374 S N 1.687 117.448 115.700 0.101 0.000 2.614 374 S HA 0.265 4.731 4.470 -0.006 0.000 0.265 374 S C 0.840 175.510 174.600 0.116 0.000 1.303 374 S CA 0.046 58.313 58.200 0.111 0.000 1.000 374 S CB 0.628 63.853 63.200 0.042 0.000 0.935 374 S HN 0.838 nan 8.310 nan 0.000 0.551 375 N N 1.168 119.907 118.700 0.065 0.000 2.037 375 N HA -0.199 4.537 4.740 -0.006 0.000 0.196 375 N C 1.727 177.272 175.510 0.058 0.000 1.034 375 N CA 1.946 55.020 53.050 0.039 0.000 0.861 375 N CB -0.868 37.632 38.487 0.022 0.000 1.039 375 N HN 0.813 nan 8.380 nan 0.000 0.427 376 Q N -0.042 119.797 119.800 0.065 0.000 2.135 376 Q HA -0.043 4.294 4.340 -0.006 0.000 0.204 376 Q C 1.902 177.953 176.000 0.085 0.000 0.981 376 Q CA 1.171 57.007 55.803 0.056 0.000 0.856 376 Q CB -0.547 28.218 28.738 0.045 0.000 0.902 376 Q HN 0.450 nan 8.270 nan 0.000 0.425 377 F N -0.212 119.727 119.950 -0.018 0.000 2.075 377 F HA -0.192 4.332 4.527 -0.006 0.000 0.297 377 F C 1.594 177.389 175.800 -0.009 0.000 1.113 377 F CA 1.458 59.452 58.000 -0.011 0.000 1.218 377 F CB -0.147 38.852 39.000 -0.001 0.000 0.984 377 F HN 0.088 nan 8.300 nan 0.000 0.472 378 L N 0.068 121.356 121.223 0.108 0.000 2.081 378 L HA -0.276 4.060 4.340 -0.006 0.000 0.212 378 L C 2.391 179.218 176.870 -0.072 0.000 1.080 378 L CA 1.458 56.296 54.840 -0.003 0.000 0.754 378 L CB -0.727 41.355 42.059 0.037 0.000 0.893 378 L HN 0.258 nan 8.230 nan 0.000 0.433 379 I N -0.294 120.249 120.570 -0.045 0.000 2.233 379 I HA -0.238 3.928 4.170 -0.006 0.000 0.243 379 I C 2.015 178.080 176.117 -0.087 0.000 1.093 379 I CA 1.051 62.322 61.300 -0.048 0.000 1.380 379 I CB -0.339 37.650 38.000 -0.020 0.000 1.067 379 I HN 0.304 nan 8.210 nan 0.000 0.413 380 N N 0.313 118.942 118.700 -0.119 0.000 2.396 380 N HA -0.102 4.634 4.740 -0.006 0.000 0.180 380 N C 1.631 177.021 175.510 -0.200 0.000 1.028 380 N CA 1.630 54.596 53.050 -0.139 0.000 0.893 380 N CB -0.410 38.003 38.487 -0.124 0.000 0.967 380 N HN 0.447 nan 8.380 nan 0.000 0.440 381 T N -2.428 111.951 114.554 -0.290 0.000 3.107 381 T HA 0.104 4.450 4.350 -0.006 0.000 0.249 381 T C 0.354 174.958 174.700 -0.161 0.000 1.096 381 T CA -0.356 61.572 62.100 -0.285 0.000 1.012 381 T CB -0.054 68.544 68.868 -0.449 0.000 0.977 381 T HN -0.017 nan 8.240 nan 0.000 0.527 382 N N 2.403 121.030 118.700 -0.121 0.000 2.727 382 N HA -0.153 4.584 4.740 -0.006 0.000 0.249 382 N C 0.070 175.536 175.510 -0.073 0.000 1.048 382 N CA 1.020 54.022 53.050 -0.080 0.000 0.714 382 N CB -1.637 36.811 38.487 -0.065 0.000 0.959 382 N HN 0.910 nan 8.380 nan 0.000 0.544 383 S N -1.213 114.440 115.700 -0.079 0.000 2.584 383 S HA 0.085 4.551 4.470 -0.006 0.000 0.270 383 S C 1.380 175.949 174.600 -0.052 0.000 1.346 383 S CA -0.070 58.095 58.200 -0.059 0.000 1.018 383 S CB 1.868 65.040 63.200 -0.047 0.000 0.899 383 S HN 0.410 nan 8.310 nan 0.000 0.542 384 E N 0.807 120.976 120.200 -0.051 0.000 2.077 384 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 384 E C 1.770 178.324 176.600 -0.077 0.000 0.989 384 E CA 1.114 57.477 56.400 -0.061 0.000 0.800 384 E CB -0.282 29.384 29.700 -0.057 0.000 0.746 384 E HN 0.761 nan 8.360 nan 0.000 0.452 385 L N 0.401 121.579 121.223 -0.075 0.000 2.042 385 L HA -0.222 4.114 4.340 -0.006 0.000 0.210 385 L C 2.687 179.574 176.870 0.029 0.000 1.076 385 L CA 1.219 56.031 54.840 -0.046 0.000 0.749 385 L CB -0.535 41.468 42.059 -0.095 0.000 0.893 385 L HN 0.268 nan 8.230 nan 0.000 0.432 386 A N -0.201 122.620 122.820 0.001 0.000 1.908 386 A HA -0.246 4.070 4.320 -0.006 0.000 0.218 386 A C 2.178 179.760 177.584 -0.004 0.000 1.181 386 A CA 1.814 53.859 52.037 0.013 0.000 0.627 386 A CB -0.690 18.301 19.000 -0.016 0.000 0.818 386 A HN 0.348 nan 8.150 nan 0.000 0.445 387 L N -1.468 119.731 121.223 -0.040 0.000 2.056 387 L HA -0.088 4.248 4.340 -0.006 0.000 0.207 387 L C 2.362 179.173 176.870 -0.098 0.000 1.078 387 L CA 2.563 57.369 54.840 -0.057 0.000 0.749 387 L CB -0.543 41.480 42.059 -0.061 0.000 0.901 387 L HN 0.396 nan 8.230 nan 0.000 0.433 388 M N -1.224 118.274 119.600 -0.170 0.000 2.132 388 M HA -0.172 4.304 4.480 -0.006 0.000 0.263 388 M C 1.226 177.261 176.300 -0.442 0.000 1.065 388 M CA 1.788 56.873 55.300 -0.359 0.000 1.122 388 M CB -0.399 31.875 32.600 -0.545 0.000 1.365 388 M HN 0.316 nan 8.290 nan 0.000 0.411 389 Y N 0.146 120.432 120.300 -0.022 0.000 2.625 389 Y HA 0.276 4.828 4.550 0.003 0.000 0.285 389 Y C 0.356 176.247 175.900 -0.014 0.000 1.168 389 Y CA -0.716 57.376 58.100 -0.013 0.000 1.250 389 Y CB -0.285 38.164 38.460 -0.017 0.000 1.130 389 Y HN 0.246 nan 8.280 nan 0.000 0.526 390 N N 1.390 120.129 118.700 0.066 0.000 2.716 390 N HA -0.257 4.480 4.740 -0.006 0.000 0.250 390 N C -0.633 174.908 175.510 0.052 0.000 1.033 390 N CA 1.610 54.685 53.050 0.043 0.000 0.727 390 N CB -1.110 37.401 38.487 0.040 0.000 0.950 390 N HN 0.558 nan 8.380 nan 0.000 0.541 391 D N -2.411 118.022 120.400 0.056 0.000 3.039 391 D HA -0.165 4.471 4.640 -0.006 0.000 0.222 391 D C -0.753 175.572 176.300 0.040 0.000 1.179 391 D CA 1.533 55.556 54.000 0.039 0.000 0.880 391 D CB -1.439 39.371 40.800 0.018 0.000 1.115 391 D HN 0.492 nan 8.370 nan 0.000 0.416 392 S N -0.379 115.356 115.700 0.059 0.000 2.530 392 S HA 0.430 4.896 4.470 -0.006 0.000 0.322 392 S C 0.358 174.967 174.600 0.014 0.000 1.085 392 S CA -0.515 57.709 58.200 0.040 0.000 1.096 392 S CB 2.076 65.305 63.200 0.048 0.000 0.988 392 S HN 0.143 nan 8.310 nan 0.000 0.466 393 S N 1.504 117.199 115.700 -0.007 0.000 3.477 393 S HA -0.134 4.332 4.470 -0.006 0.000 0.371 393 S C 1.363 175.887 174.600 -0.128 0.000 0.965 393 S CA 0.350 58.523 58.200 -0.045 0.000 1.239 393 S CB -1.452 61.725 63.200 -0.037 0.000 0.918 393 S HN 0.639 nan 8.310 nan 0.000 0.498 394 V N 0.674 120.533 119.914 -0.091 0.000 2.233 394 V HA -0.244 3.872 4.120 -0.006 0.000 0.247 394 V C 2.235 178.167 176.094 -0.271 0.000 1.050 394 V CA 2.462 64.696 62.300 -0.110 0.000 1.010 394 V CB -0.449 31.367 31.823 -0.011 0.000 0.637 394 V HN 0.687 nan 8.190 nan 0.000 0.444 395 L N -0.559 120.499 121.223 -0.274 0.000 2.027 395 L HA -0.185 4.152 4.340 -0.006 0.000 0.206 395 L C 2.638 179.022 176.870 -0.811 0.000 1.074 395 L CA 1.559 56.086 54.840 -0.521 0.000 0.745 395 L CB -0.549 41.246 42.059 -0.441 0.000 0.898 395 L HN 0.325 nan 8.230 nan 0.000 0.433 396 E N -0.093 119.874 120.200 -0.389 0.000 2.077 396 E HA -0.171 4.176 4.350 -0.006 0.000 0.193 396 E C 1.995 178.461 176.600 -0.223 0.000 0.989 396 E CA 0.831 57.134 56.400 -0.162 0.000 0.800 396 E CB -0.225 29.483 29.700 0.013 0.000 0.746 396 E HN 0.327 nan 8.360 nan 0.000 0.452 397 N N 0.067 118.542 118.700 -0.374 0.000 2.069 397 N HA -0.201 4.535 4.740 -0.006 0.000 0.191 397 N C 1.813 176.992 175.510 -0.552 0.000 1.031 397 N CA 1.362 54.076 53.050 -0.560 0.000 0.852 397 N CB -0.344 37.481 38.487 -1.104 0.000 1.018 397 N HN 0.254 nan 8.380 nan 0.000 0.423 398 H N 0.720 119.371 119.070 -0.698 0.000 2.387 398 H HA -0.056 4.495 4.556 -0.009 0.000 0.299 398 H C 1.746 176.984 175.328 -0.150 0.000 1.090 398 H CA 1.672 57.540 56.048 -0.300 0.000 1.332 398 H CB -0.113 29.508 29.762 -0.234 0.000 1.386 398 H HN 0.320 nan 8.280 nan 0.000 0.516 399 H N -0.267 118.687 119.070 -0.192 0.000 2.353 399 H HA -0.084 4.469 4.556 -0.005 0.000 0.300 399 H C 2.611 177.841 175.328 -0.163 0.000 1.090 399 H CA 1.347 57.258 56.048 -0.228 0.000 1.327 399 H CB -0.509 29.170 29.762 -0.138 0.000 1.383 399 H HN 0.343 nan 8.280 nan 0.000 0.508 400 L N 0.122 121.380 121.223 0.058 0.000 1.976 400 L HA -0.148 4.189 4.340 -0.006 0.000 0.209 400 L C 2.889 179.902 176.870 0.237 0.000 1.071 400 L CA 1.098 56.032 54.840 0.156 0.000 0.746 400 L CB -0.591 41.604 42.059 0.226 0.000 0.890 400 L HN 0.220 nan 8.230 nan 0.000 0.432 401 A N -0.364 122.561 122.820 0.176 0.000 1.903 401 A HA -0.220 4.096 4.320 -0.006 0.000 0.219 401 A C 2.301 179.963 177.584 0.130 0.000 1.191 401 A CA 2.342 54.505 52.037 0.211 0.000 0.638 401 A CB -1.074 18.075 19.000 0.248 0.000 0.823 401 A HN 0.233 nan 8.150 nan 0.000 0.451 402 V N -0.194 119.687 119.914 -0.054 0.000 2.343 402 V HA -0.170 3.946 4.120 -0.006 0.000 0.247 402 V C 2.821 178.875 176.094 -0.065 0.000 1.051 402 V CA 1.946 64.175 62.300 -0.119 0.000 1.036 402 V CB -1.507 30.133 31.823 -0.305 0.000 0.654 402 V HN 0.647 nan 8.190 nan 0.000 0.451 403 G N -0.694 108.062 108.800 -0.074 0.000 2.440 403 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.218 403 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.218 403 G C 1.443 176.365 174.900 0.036 0.000 1.154 403 G CA 0.912 45.954 45.100 -0.095 0.000 0.767 403 G HN 0.472 nan 8.290 nan 0.000 0.552 404 F N 0.576 120.659 119.950 0.223 0.000 2.234 404 F HA 0.209 4.733 4.527 -0.004 0.000 0.296 404 F C 2.543 178.442 175.800 0.164 0.000 1.089 404 F CA 1.089 59.230 58.000 0.236 0.000 1.343 404 F CB -0.176 38.934 39.000 0.182 0.000 1.040 404 F HN -0.019 nan 8.300 nan 0.000 0.498 405 K N 0.832 121.398 120.400 0.277 0.000 2.074 405 K HA -0.144 4.172 4.320 -0.006 0.000 0.209 405 K C 1.908 178.582 176.600 0.124 0.000 1.048 405 K CA 1.255 57.640 56.287 0.164 0.000 0.926 405 K CB -0.601 31.960 32.500 0.101 0.000 0.713 405 K HN 0.208 nan 8.250 nan 0.000 0.444 406 L N 0.436 121.719 121.223 0.100 0.000 2.265 406 L HA -0.166 4.170 4.340 -0.006 0.000 0.215 406 L C 1.921 178.933 176.870 0.236 0.000 1.117 406 L CA 0.658 55.540 54.840 0.070 0.000 0.782 406 L CB -0.387 41.618 42.059 -0.090 0.000 0.914 406 L HN 0.201 nan 8.230 nan 0.000 0.441 407 L N -0.756 120.638 121.223 0.284 0.000 2.191 407 L HA -0.232 4.104 4.340 -0.006 0.000 0.212 407 L C 2.368 179.303 176.870 0.108 0.000 1.103 407 L CA 1.159 56.092 54.840 0.156 0.000 0.769 407 L CB -0.414 41.691 42.059 0.076 0.000 0.908 407 L HN 0.366 nan 8.230 nan 0.000 0.438 408 Q N -0.448 119.419 119.800 0.111 0.000 2.432 408 Q HA 0.008 4.345 4.340 -0.006 0.000 0.205 408 Q C 0.370 176.410 176.000 0.067 0.000 0.945 408 Q CA 0.129 55.979 55.803 0.080 0.000 0.924 408 Q CB 0.203 28.988 28.738 0.078 0.000 1.016 408 Q HN 0.545 nan 8.270 nan 0.000 0.503 409 E N 1.323 121.566 120.200 0.072 0.000 2.416 409 E HA -0.017 4.329 4.350 -0.006 0.000 0.254 409 E C -0.206 176.426 176.600 0.053 0.000 1.241 409 E CA -0.285 56.149 56.400 0.057 0.000 0.969 409 E CB 0.418 30.147 29.700 0.049 0.000 0.999 409 E HN -0.032 nan 8.360 nan 0.000 0.481 410 E N 1.735 121.960 120.200 0.042 0.000 2.498 410 E HA -0.164 4.182 4.350 -0.006 0.000 0.252 410 E C -0.186 176.435 176.600 0.035 0.000 1.025 410 E CA 0.599 57.020 56.400 0.035 0.000 0.938 410 E CB -0.435 29.282 29.700 0.028 0.000 0.947 410 E HN 0.604 nan 8.360 nan 0.000 0.478 411 N N 3.388 122.107 118.700 0.031 0.000 2.727 411 N HA -0.277 4.459 4.740 -0.006 0.000 0.249 411 N C -0.493 175.039 175.510 0.038 0.000 1.048 411 N CA 0.494 53.560 53.050 0.028 0.000 0.714 411 N CB -1.096 37.404 38.487 0.022 0.000 0.959 411 N HN 0.523 nan 8.380 nan 0.000 0.544 412 C N -0.639 118.691 119.300 0.051 0.000 3.228 412 C HA 0.136 4.592 4.460 -0.006 0.000 0.290 412 C C 0.700 175.694 174.990 0.007 0.000 1.301 412 C CA -0.258 58.819 59.018 0.098 0.000 1.703 412 C CB -0.399 27.446 27.740 0.175 0.000 2.141 412 C HN 0.498 nan 8.230 nan 0.000 0.656 413 D N 2.098 122.474 120.400 -0.040 0.000 2.455 413 D HA 0.110 4.746 4.640 -0.006 0.000 0.234 413 D C 1.265 177.438 176.300 -0.211 0.000 1.224 413 D CA -0.118 53.809 54.000 -0.122 0.000 0.999 413 D CB -0.068 40.714 40.800 -0.029 0.000 1.072 413 D HN 0.606 nan 8.370 nan 0.000 0.514 414 I N -0.805 119.478 120.570 -0.478 0.000 3.001 414 I HA 0.013 4.179 4.170 -0.006 0.000 0.268 414 I C 0.339 176.178 176.117 -0.463 0.000 1.267 414 I CA 0.498 61.493 61.300 -0.508 0.000 1.472 414 I CB -0.266 37.323 38.000 -0.684 0.000 1.089 414 I HN 0.021 nan 8.210 nan 0.000 0.468 415 F N 2.103 121.979 119.950 -0.124 0.000 2.647 415 F HA 0.208 4.730 4.527 -0.008 0.000 0.300 415 F C 2.306 178.084 175.800 -0.036 0.000 1.106 415 F CA -0.694 57.246 58.000 -0.100 0.000 1.313 415 F CB -0.736 38.165 39.000 -0.164 0.000 1.007 415 F HN 0.214 nan 8.300 nan 0.000 0.536 416 Q N 0.111 119.961 119.800 0.083 0.000 2.181 416 Q HA -0.213 4.123 4.340 -0.006 0.000 0.205 416 Q C 0.767 176.814 176.000 0.080 0.000 0.980 416 Q CA 1.881 57.724 55.803 0.068 0.000 0.862 416 Q CB -0.418 28.341 28.738 0.035 0.000 0.905 416 Q HN 0.229 nan 8.270 nan 0.000 0.429 417 N N 0.049 118.808 118.700 0.099 0.000 2.336 417 N HA 0.146 4.883 4.740 -0.006 0.000 0.189 417 N C -0.541 175.038 175.510 0.115 0.000 1.113 417 N CA 0.098 53.206 53.050 0.097 0.000 0.858 417 N CB 0.240 38.784 38.487 0.095 0.000 0.970 417 N HN 0.139 nan 8.380 nan 0.000 0.471 418 L N 0.991 122.296 121.223 0.136 0.000 2.395 418 L HA 0.156 4.493 4.340 -0.006 0.000 0.269 418 L C 1.428 178.341 176.870 0.071 0.000 1.133 418 L CA -0.186 54.730 54.840 0.126 0.000 0.812 418 L CB 0.508 42.628 42.059 0.103 0.000 1.125 418 L HN 0.077 nan 8.230 nan 0.000 0.452 419 T N -1.147 113.442 114.554 0.058 0.000 2.748 419 T HA 0.079 4.426 4.350 -0.006 0.000 0.304 419 T C 1.155 175.862 174.700 0.012 0.000 1.041 419 T CA -0.336 61.783 62.100 0.031 0.000 1.033 419 T CB 0.591 69.474 68.868 0.025 0.000 0.995 419 T HN 0.532 nan 8.240 nan 0.000 0.536 420 K N 0.836 121.237 120.400 0.002 0.000 2.063 420 K HA -0.059 4.257 4.320 -0.006 0.000 0.208 420 K C 2.258 178.842 176.600 -0.026 0.000 1.048 420 K CA 1.672 57.951 56.287 -0.013 0.000 0.928 420 K CB -0.438 32.054 32.500 -0.012 0.000 0.713 420 K HN 0.678 nan 8.250 nan 0.000 0.442 421 K N 0.164 120.553 120.400 -0.018 0.000 2.009 421 K HA -0.197 4.120 4.320 -0.006 0.000 0.210 421 K C 2.362 178.946 176.600 -0.026 0.000 1.049 421 K CA 2.035 58.309 56.287 -0.022 0.000 0.929 421 K CB -0.141 32.354 32.500 -0.009 0.000 0.714 421 K HN 0.299 nan 8.250 nan 0.000 0.440 422 Q N 0.067 119.862 119.800 -0.010 0.000 2.061 422 Q HA -0.181 4.155 4.340 -0.006 0.000 0.204 422 Q C 2.168 178.113 176.000 -0.091 0.000 0.984 422 Q CA 1.565 57.359 55.803 -0.014 0.000 0.846 422 Q CB -0.056 28.707 28.738 0.043 0.000 0.902 422 Q HN 0.249 nan 8.270 nan 0.000 0.421 423 R N 0.176 120.617 120.500 -0.097 0.000 2.092 423 R HA -0.123 4.214 4.340 -0.006 0.000 0.231 423 R C 2.273 178.483 176.300 -0.150 0.000 1.119 423 R CA 1.179 57.185 56.100 -0.158 0.000 0.970 423 R CB -0.078 30.166 30.300 -0.095 0.000 0.864 423 R HN 0.366 nan 8.270 nan 0.000 0.440 424 Q N -0.363 119.374 119.800 -0.105 0.000 2.123 424 Q HA -0.090 4.247 4.340 -0.006 0.000 0.199 424 Q C 2.170 178.110 176.000 -0.100 0.000 0.966 424 Q CA 1.322 57.063 55.803 -0.102 0.000 0.845 424 Q CB 0.026 28.715 28.738 -0.082 0.000 0.907 424 Q HN 0.173 nan 8.270 nan 0.000 0.439 425 S N 0.622 116.270 115.700 -0.087 0.000 2.345 425 S HA -0.119 4.347 4.470 -0.006 0.000 0.219 425 S C 1.871 176.438 174.600 -0.055 0.000 1.031 425 S CA 0.643 58.805 58.200 -0.063 0.000 0.984 425 S CB -0.242 62.938 63.200 -0.033 0.000 0.874 425 S HN 0.275 nan 8.310 nan 0.000 0.451 426 L N 2.442 123.592 121.223 -0.121 0.000 1.997 426 L HA -0.157 4.180 4.340 -0.006 0.000 0.216 426 L C 2.432 179.252 176.870 -0.083 0.000 1.074 426 L CA 2.396 57.127 54.840 -0.182 0.000 0.763 426 L CB -0.902 40.896 42.059 -0.435 0.000 0.890 426 L HN 0.329 nan 8.230 nan 0.000 0.434 427 R N -0.513 119.930 120.500 -0.095 0.000 2.080 427 R HA -0.242 4.094 4.340 -0.006 0.000 0.236 427 R C 2.519 178.836 176.300 0.028 0.000 1.137 427 R CA 2.162 58.241 56.100 -0.035 0.000 0.943 427 R CB -0.354 29.810 30.300 -0.226 0.000 0.846 427 R HN 0.414 nan 8.270 nan 0.000 0.431 428 K N 0.032 120.426 120.400 -0.010 0.000 2.032 428 K HA -0.177 4.139 4.320 -0.006 0.000 0.209 428 K C 2.182 178.860 176.600 0.130 0.000 1.048 428 K CA 2.061 58.366 56.287 0.030 0.000 0.927 428 K CB -0.069 32.412 32.500 -0.032 0.000 0.712 428 K HN 0.225 nan 8.250 nan 0.000 0.441 429 M N 0.136 119.828 119.600 0.154 0.000 2.086 429 M HA -0.179 4.297 4.480 -0.006 0.000 0.261 429 M C 2.156 178.543 176.300 0.144 0.000 1.067 429 M CA 1.391 56.799 55.300 0.181 0.000 1.116 429 M CB -0.157 32.526 32.600 0.139 0.000 1.348 429 M HN 0.020 nan 8.290 nan 0.000 0.407 430 V N 0.546 120.567 119.914 0.178 0.000 2.427 430 V HA -0.244 3.872 4.120 -0.006 0.000 0.248 430 V C 2.182 178.425 176.094 0.249 0.000 1.051 430 V CA 1.577 64.024 62.300 0.246 0.000 1.048 430 V CB -0.531 31.542 31.823 0.417 0.000 0.666 430 V HN 0.425 nan 8.190 nan 0.000 0.456 431 I N 0.085 120.806 120.570 0.252 0.000 2.226 431 I HA -0.223 3.944 4.170 -0.006 0.000 0.245 431 I C 2.280 178.477 176.117 0.134 0.000 1.100 431 I CA 1.548 62.966 61.300 0.197 0.000 1.374 431 I CB -0.429 37.651 38.000 0.135 0.000 1.057 431 I HN 0.318 nan 8.210 nan 0.000 0.413 432 D N 0.939 121.413 120.400 0.124 0.000 2.117 432 D HA -0.136 4.500 4.640 -0.006 0.000 0.197 432 D C 2.235 178.574 176.300 0.065 0.000 0.987 432 D CA 1.362 55.419 54.000 0.096 0.000 0.829 432 D CB -0.194 40.678 40.800 0.120 0.000 0.961 432 D HN 0.314 nan 8.370 nan 0.000 0.460 433 I N 0.352 120.962 120.570 0.067 0.000 2.113 433 I HA -0.236 3.930 4.170 -0.006 0.000 0.238 433 I C 2.453 178.605 176.117 0.058 0.000 1.070 433 I CA 0.744 62.067 61.300 0.039 0.000 1.332 433 I CB -0.248 37.768 38.000 0.028 0.000 1.044 433 I HN -0.112 nan 8.210 nan 0.000 0.402 434 V N 0.984 120.956 119.914 0.096 0.000 2.358 434 V HA -0.251 3.865 4.120 -0.006 0.000 0.246 434 V C 2.360 178.526 176.094 0.120 0.000 1.047 434 V CA 1.576 63.953 62.300 0.128 0.000 1.035 434 V CB -0.525 31.389 31.823 0.153 0.000 0.658 434 V HN 0.372 nan 8.190 nan 0.000 0.452 435 L N 0.291 121.568 121.223 0.091 0.000 2.191 435 L HA -0.133 4.203 4.340 -0.006 0.000 0.212 435 L C 2.433 179.331 176.870 0.047 0.000 1.103 435 L CA 1.316 56.193 54.840 0.062 0.000 0.769 435 L CB -0.627 41.461 42.059 0.048 0.000 0.908 435 L HN 0.380 nan 8.230 nan 0.000 0.438 436 A N -0.467 122.373 122.820 0.034 0.000 2.235 436 A HA -0.069 4.248 4.320 -0.006 0.000 0.208 436 A C 2.155 179.732 177.584 -0.011 0.000 1.172 436 A CA 1.235 53.263 52.037 -0.016 0.000 0.786 436 A CB -0.646 18.327 19.000 -0.045 0.000 0.804 436 A HN 0.495 nan 8.150 nan 0.000 0.479 437 T N -2.805 111.803 114.554 0.091 0.000 3.081 437 T HA 0.012 4.359 4.350 -0.006 0.000 0.255 437 T C 0.563 175.390 174.700 0.212 0.000 1.113 437 T CA 0.290 62.508 62.100 0.198 0.000 1.082 437 T CB -0.366 68.665 68.868 0.270 0.000 0.939 437 T HN 0.291 nan 8.240 nan 0.000 0.506 438 D N 1.471 121.955 120.400 0.140 0.000 2.472 438 D HA -0.002 4.635 4.640 -0.006 0.000 0.248 438 D C 1.168 177.550 176.300 0.136 0.000 1.174 438 D CA -0.150 53.925 54.000 0.125 0.000 0.883 438 D CB 0.693 41.537 40.800 0.074 0.000 1.149 438 D HN 0.000 nan 8.370 nan 0.000 0.488 439 M N 2.595 122.301 119.600 0.176 0.000 2.358 439 M HA -0.150 4.326 4.480 -0.006 0.000 0.264 439 M C 2.027 178.428 176.300 0.168 0.000 1.064 439 M CA 0.769 56.195 55.300 0.209 0.000 1.093 439 M CB -1.104 31.611 32.600 0.192 0.000 1.401 439 M HN 0.513 nan 8.290 nan 0.000 0.440 440 S N -0.267 115.502 115.700 0.114 0.000 2.469 440 S HA -0.075 4.391 4.470 -0.006 0.000 0.238 440 S C 1.494 176.140 174.600 0.076 0.000 0.998 440 S CA 0.690 58.943 58.200 0.089 0.000 0.957 440 S CB -0.195 63.042 63.200 0.062 0.000 0.764 440 S HN 0.336 nan 8.310 nan 0.000 0.514 441 K N 0.555 120.991 120.400 0.060 0.000 2.404 441 K HA 0.141 4.458 4.320 -0.006 0.000 0.194 441 K C 1.396 177.985 176.600 -0.018 0.000 1.023 441 K CA 0.485 56.776 56.287 0.007 0.000 1.094 441 K CB -0.450 32.030 32.500 -0.032 0.000 0.841 441 K HN 0.679 nan 8.250 nan 0.000 0.523 442 H N 1.569 120.620 119.070 -0.031 0.000 2.319 442 H HA -0.054 4.498 4.556 -0.006 0.000 0.299 442 H C 1.849 177.184 175.328 0.012 0.000 1.092 442 H CA 1.920 57.958 56.048 -0.016 0.000 1.302 442 H CB 0.214 30.069 29.762 0.155 0.000 1.373 442 H HN -0.099 nan 8.280 nan 0.000 0.497 443 M N 0.476 120.041 119.600 -0.059 0.000 2.086 443 M HA -0.159 4.317 4.480 -0.006 0.000 0.261 443 M C 1.907 178.135 176.300 -0.120 0.000 1.067 443 M CA 1.150 56.390 55.300 -0.100 0.000 1.116 443 M CB -0.967 31.658 32.600 0.042 0.000 1.348 443 M HN 0.399 nan 8.290 nan 0.000 0.407 444 N N 0.732 119.386 118.700 -0.077 0.000 2.069 444 N HA -0.154 4.582 4.740 -0.006 0.000 0.191 444 N C 1.783 177.234 175.510 -0.098 0.000 1.031 444 N CA 1.132 54.142 53.050 -0.066 0.000 0.852 444 N CB -0.642 37.818 38.487 -0.044 0.000 1.018 444 N HN 0.172 nan 8.380 nan 0.000 0.423 445 L N 0.812 121.947 121.223 -0.148 0.000 2.012 445 L HA -0.101 4.235 4.340 -0.006 0.000 0.210 445 L C 2.188 178.973 176.870 -0.142 0.000 1.073 445 L CA 1.142 55.886 54.840 -0.160 0.000 0.748 445 L CB -0.976 40.928 42.059 -0.259 0.000 0.891 445 L HN 0.142 nan 8.230 nan 0.000 0.431 446 L N -0.732 120.359 121.223 -0.220 0.000 2.017 446 L HA -0.110 4.226 4.340 -0.006 0.000 0.208 446 L C 2.523 179.342 176.870 -0.086 0.000 1.073 446 L CA 2.027 56.768 54.840 -0.165 0.000 0.745 446 L CB -1.101 40.801 42.059 -0.261 0.000 0.894 446 L HN 0.248 nan 8.230 nan 0.000 0.432 447 A N -0.576 122.196 122.820 -0.081 0.000 1.873 447 A HA -0.273 4.043 4.320 -0.006 0.000 0.218 447 A C 2.008 179.570 177.584 -0.036 0.000 1.193 447 A CA 2.177 54.188 52.037 -0.043 0.000 0.629 447 A CB -0.989 17.991 19.000 -0.034 0.000 0.826 447 A HN 0.544 nan 8.150 nan 0.000 0.447 448 D N -0.633 119.742 120.400 -0.042 0.000 2.144 448 D HA -0.109 4.527 4.640 -0.006 0.000 0.199 448 D C 1.808 178.092 176.300 -0.028 0.000 0.984 448 D CA 1.144 55.125 54.000 -0.032 0.000 0.834 448 D CB -0.475 40.305 40.800 -0.033 0.000 0.955 448 D HN 0.328 nan 8.370 nan 0.000 0.465 449 L N 1.134 122.341 121.223 -0.026 0.000 2.042 449 L HA -0.165 4.171 4.340 -0.006 0.000 0.210 449 L C 1.902 178.757 176.870 -0.025 0.000 1.076 449 L CA 1.789 56.622 54.840 -0.012 0.000 0.749 449 L CB -0.261 41.808 42.059 0.016 0.000 0.893 449 L HN -0.135 nan 8.230 nan 0.000 0.432 450 K N -1.449 118.937 120.400 -0.023 0.000 2.025 450 K HA -0.119 4.197 4.320 -0.006 0.000 0.207 450 K C 1.887 178.471 176.600 -0.027 0.000 1.049 450 K CA 1.865 58.139 56.287 -0.022 0.000 0.933 450 K CB -0.421 32.070 32.500 -0.014 0.000 0.714 450 K HN 0.337 nan 8.250 nan 0.000 0.438 451 T N 1.359 115.899 114.554 -0.025 0.000 2.737 451 T HA -0.205 4.141 4.350 -0.006 0.000 0.269 451 T C 1.752 176.433 174.700 -0.031 0.000 1.040 451 T CA 1.475 63.561 62.100 -0.025 0.000 1.142 451 T CB -0.117 68.739 68.868 -0.021 0.000 0.861 451 T HN 0.208 nan 8.240 nan 0.000 0.456 452 M N 0.381 119.959 119.600 -0.037 0.000 2.254 452 M HA -0.036 4.440 4.480 -0.006 0.000 0.265 452 M C 2.061 178.324 176.300 -0.062 0.000 1.066 452 M CA 1.018 56.289 55.300 -0.047 0.000 1.123 452 M CB -0.033 32.537 32.600 -0.049 0.000 1.388 452 M HN 0.071 nan 8.290 nan 0.000 0.425 453 V N 0.111 119.987 119.914 -0.064 0.000 2.358 453 V HA -0.231 3.885 4.120 -0.006 0.000 0.246 453 V C 1.874 177.933 176.094 -0.060 0.000 1.047 453 V CA 1.900 64.156 62.300 -0.073 0.000 1.035 453 V CB -0.782 30.998 31.823 -0.070 0.000 0.658 453 V HN 0.488 nan 8.190 nan 0.000 0.452 454 E N 0.582 120.754 120.200 -0.046 0.000 2.106 454 E HA -0.160 4.186 4.350 -0.006 0.000 0.192 454 E C 1.965 178.542 176.600 -0.039 0.000 0.984 454 E CA 1.712 58.089 56.400 -0.039 0.000 0.806 454 E CB -0.194 29.489 29.700 -0.029 0.000 0.750 454 E HN 0.755 nan 8.360 nan 0.000 0.458 455 T N -0.963 113.568 114.554 -0.039 0.000 3.206 455 T HA 0.136 4.483 4.350 -0.006 0.000 0.253 455 T C 0.423 175.096 174.700 -0.046 0.000 1.042 455 T CA -0.478 61.600 62.100 -0.037 0.000 0.931 455 T CB 0.015 68.864 68.868 -0.031 0.000 1.029 455 T HN -0.092 nan 8.240 nan 0.000 0.564 456 K N 1.507 121.873 120.400 -0.055 0.000 2.494 456 K HA 0.140 4.456 4.320 -0.006 0.000 0.273 456 K C -0.490 176.074 176.600 -0.060 0.000 0.970 456 K CA 0.203 56.450 56.287 -0.067 0.000 0.963 456 K CB 0.360 32.813 32.500 -0.078 0.000 0.913 456 K HN 0.270 nan 8.250 nan 0.000 0.502 457 K N 2.048 122.409 120.400 -0.066 0.000 2.557 457 K HA 0.266 4.582 4.320 -0.006 0.000 0.257 457 K C -1.635 174.926 176.600 -0.065 0.000 0.933 457 K CA -0.825 55.427 56.287 -0.058 0.000 0.820 457 K CB 2.003 34.472 32.500 -0.052 0.000 1.330 457 K HN 0.458 nan 8.250 nan 0.000 0.432 458 V N -0.153 119.726 119.914 -0.058 0.000 3.141 458 V HA 0.748 4.864 4.120 -0.006 0.000 0.312 458 V C -0.404 175.659 176.094 -0.051 0.000 1.157 458 V CA -0.280 61.984 62.300 -0.060 0.000 1.041 458 V CB 1.849 33.637 31.823 -0.058 0.000 1.071 458 V HN 0.917 nan 8.190 nan 0.000 0.441 463 V N 0.508 120.385 119.914 -0.060 0.000 3.046 463 V HA 0.730 4.846 4.120 -0.006 0.000 0.316 463 V C 0.088 176.125 176.094 -0.096 0.000 1.104 463 V CA -1.083 61.170 62.300 -0.078 0.000 1.006 463 V CB 2.141 33.915 31.823 -0.082 0.000 1.058 463 V HN 0.253 nan 8.190 nan 0.000 0.440 464 L N 3.174 124.324 121.223 -0.121 0.000 2.514 464 L HA 0.224 4.560 4.340 -0.006 0.000 0.280 464 L C -0.295 176.491 176.870 -0.140 0.000 1.223 464 L CA 0.944 55.702 54.840 -0.137 0.000 0.864 464 L CB 0.510 42.467 42.059 -0.171 0.000 1.118 464 L HN 0.618 nan 8.230 nan 0.000 0.494 465 L N 5.209 126.362 121.223 -0.117 0.000 2.329 465 L HA 0.619 4.955 4.340 -0.006 0.000 0.279 465 L C -1.305 175.504 176.870 -0.102 0.000 1.014 465 L CA -0.215 54.562 54.840 -0.105 0.000 0.814 465 L CB 1.033 43.047 42.059 -0.075 0.000 1.257 465 L HN 0.478 nan 8.230 nan 0.000 0.424 466 L N 4.892 126.053 121.223 -0.102 0.000 2.491 466 L HA 0.365 4.701 4.340 -0.006 0.000 0.267 466 L C -0.345 176.497 176.870 -0.047 0.000 0.971 466 L CA -0.538 54.255 54.840 -0.078 0.000 0.857 466 L CB 1.712 43.709 42.059 -0.103 0.000 1.226 466 L HN 0.557 nan 8.230 nan 0.000 0.408 467 D N 1.276 121.661 120.400 -0.025 0.000 2.213 467 D HA -0.007 4.630 4.640 -0.006 0.000 0.205 467 D C 0.278 176.588 176.300 0.017 0.000 0.961 467 D CA 1.097 55.092 54.000 -0.008 0.000 0.853 467 D CB 0.381 41.177 40.800 -0.007 0.000 0.967 467 D HN 0.705 nan 8.370 nan 0.000 0.496 468 N N -1.980 116.738 118.700 0.029 0.000 2.405 468 N HA 0.112 4.848 4.740 -0.006 0.000 0.285 468 N C 0.335 175.904 175.510 0.099 0.000 1.262 468 N CA -0.809 52.281 53.050 0.067 0.000 0.773 468 N CB 1.039 39.560 38.487 0.057 0.000 1.490 468 N HN -0.277 nan 8.380 nan 0.000 0.486 469 Y N 1.090 121.406 120.300 0.026 0.000 2.114 469 Y HA -0.254 4.293 4.550 -0.006 0.000 0.282 469 Y C 2.346 178.270 175.900 0.040 0.000 1.165 469 Y CA 2.092 60.214 58.100 0.037 0.000 1.148 469 Y CB -0.453 38.022 38.460 0.026 0.000 0.972 469 Y HN 0.702 nan 8.280 nan 0.000 0.504 470 S N -0.197 115.539 115.700 0.060 0.000 2.370 470 S HA -0.205 4.261 4.470 -0.006 0.000 0.226 470 S C 1.567 176.121 174.600 -0.077 0.000 1.033 470 S CA 1.708 59.900 58.200 -0.013 0.000 1.011 470 S CB -0.374 62.855 63.200 0.048 0.000 0.852 470 S HN 0.586 nan 8.310 nan 0.000 0.457 471 D N 0.318 120.693 120.400 -0.043 0.000 2.162 471 D HA 0.042 4.678 4.640 -0.006 0.000 0.203 471 D C 2.239 178.524 176.300 -0.025 0.000 0.967 471 D CA 0.702 54.683 54.000 -0.032 0.000 0.840 471 D CB -0.166 40.622 40.800 -0.020 0.000 0.972 471 D HN 0.326 nan 8.370 nan 0.000 0.482 472 R N 0.045 120.525 120.500 -0.034 0.000 2.066 472 R HA -0.029 4.307 4.340 -0.006 0.000 0.232 472 R C 2.165 178.457 176.300 -0.013 0.000 1.131 472 R CA 0.586 56.727 56.100 0.068 0.000 0.955 472 R CB -0.249 30.107 30.300 0.094 0.000 0.851 472 R HN 0.106 nan 8.270 nan 0.000 0.432 473 I N 1.231 121.624 120.570 -0.296 0.000 2.439 473 I HA -0.193 3.973 4.170 -0.006 0.000 0.251 473 I C 2.195 178.219 176.117 -0.156 0.000 1.139 473 I CA 1.399 62.497 61.300 -0.337 0.000 1.438 473 I CB -0.156 37.426 38.000 -0.696 0.000 1.085 473 I HN 0.123 nan 8.210 nan 0.000 0.427 474 Q N -0.547 119.185 119.800 -0.113 0.000 2.061 474 Q HA -0.197 4.139 4.340 -0.006 0.000 0.204 474 Q C 2.268 178.278 176.000 0.017 0.000 0.984 474 Q CA 2.327 58.104 55.803 -0.045 0.000 0.846 474 Q CB -0.084 28.634 28.738 -0.033 0.000 0.902 474 Q HN 0.420 nan 8.270 nan 0.000 0.421 475 V N 0.555 120.510 119.914 0.068 0.000 2.427 475 V HA -0.257 3.860 4.120 -0.006 0.000 0.248 475 V C 2.102 178.298 176.094 0.169 0.000 1.051 475 V CA 1.453 63.864 62.300 0.184 0.000 1.048 475 V CB -0.384 31.596 31.823 0.263 0.000 0.666 475 V HN 0.379 nan 8.190 nan 0.000 0.456 476 L N -0.833 120.398 121.223 0.014 0.000 2.109 476 L HA -0.185 4.151 4.340 -0.006 0.000 0.207 476 L C 2.645 179.469 176.870 -0.076 0.000 1.086 476 L CA 1.396 56.164 54.840 -0.120 0.000 0.760 476 L CB -0.531 41.379 42.059 -0.248 0.000 0.910 476 L HN 0.348 nan 8.230 nan 0.000 0.437 477 Q N -0.160 119.609 119.800 -0.051 0.000 2.030 477 Q HA -0.202 4.135 4.340 -0.006 0.000 0.204 477 Q C 2.043 178.027 176.000 -0.026 0.000 0.986 477 Q CA 1.527 57.305 55.803 -0.041 0.000 0.843 477 Q CB -0.145 28.565 28.738 -0.047 0.000 0.904 477 Q HN 0.461 nan 8.270 nan 0.000 0.420 478 N N 0.296 118.999 118.700 0.005 0.000 2.223 478 N HA -0.143 4.593 4.740 -0.006 0.000 0.185 478 N C 1.663 177.071 175.510 -0.170 0.000 1.016 478 N CA 0.941 54.002 53.050 0.017 0.000 0.863 478 N CB -0.118 38.448 38.487 0.132 0.000 0.983 478 N HN 0.289 nan 8.380 nan 0.000 0.429 479 M N 0.511 119.998 119.600 -0.188 0.000 2.067 479 M HA -0.133 4.344 4.480 -0.006 0.000 0.260 479 M C 1.783 177.865 176.300 -0.364 0.000 1.069 479 M CA 1.379 56.391 55.300 -0.480 0.000 1.117 479 M CB 0.053 32.538 32.600 -0.193 0.000 1.334 479 M HN -0.137 nan 8.290 nan 0.000 0.407 480 V N -0.416 119.380 119.914 -0.197 0.000 2.427 480 V HA -0.264 3.852 4.120 -0.006 0.000 0.248 480 V C 2.281 178.290 176.094 -0.141 0.000 1.051 480 V CA 2.183 64.381 62.300 -0.169 0.000 1.048 480 V CB -1.188 30.555 31.823 -0.134 0.000 0.666 480 V HN 0.594 nan 8.190 nan 0.000 0.456 481 H N -0.529 118.426 119.070 -0.190 0.000 2.387 481 H HA -0.170 4.383 4.556 -0.006 0.000 0.299 481 H C 2.250 177.470 175.328 -0.179 0.000 1.090 481 H CA 2.188 58.160 56.048 -0.128 0.000 1.332 481 H CB -0.494 29.222 29.762 -0.076 0.000 1.386 481 H HN 0.406 nan 8.280 nan 0.000 0.516 482 C N 0.332 119.389 119.300 -0.404 0.000 2.432 482 C HA -0.063 4.394 4.460 -0.006 0.000 0.277 482 C C 3.110 177.994 174.990 -0.175 0.000 1.249 482 C CA 1.064 59.683 59.018 -0.665 0.000 1.725 482 C CB -1.367 25.518 27.740 -1.426 0.000 2.028 482 C HN 0.791 nan 8.230 nan 0.000 0.477 483 A N 0.263 122.994 122.820 -0.147 0.000 1.908 483 A HA -0.255 4.062 4.320 -0.006 0.000 0.218 483 A C 1.868 179.409 177.584 -0.072 0.000 1.181 483 A CA 2.368 54.389 52.037 -0.028 0.000 0.627 483 A CB -0.734 18.196 19.000 -0.116 0.000 0.818 483 A HN 0.552 nan 8.150 nan 0.000 0.445 484 D N -0.528 119.803 120.400 -0.115 0.000 2.178 484 D HA -0.047 4.589 4.640 -0.006 0.000 0.201 484 D C 1.089 177.435 176.300 0.075 0.000 0.980 484 D CA 0.836 54.833 54.000 -0.005 0.000 0.842 484 D CB -0.092 40.722 40.800 0.023 0.000 0.948 484 D HN 0.405 nan 8.370 nan 0.000 0.472 485 L N 0.206 121.434 121.223 0.009 0.000 2.984 485 L HA 0.184 4.520 4.340 -0.006 0.000 0.246 485 L C 1.374 178.391 176.870 0.245 0.000 1.268 485 L CA -0.070 54.823 54.840 0.088 0.000 1.054 485 L CB 0.319 42.330 42.059 -0.079 0.000 1.393 485 L HN -0.026 nan 8.230 nan 0.000 0.532 486 S N -3.013 112.803 115.700 0.193 0.000 2.535 486 S HA -0.004 4.462 4.470 -0.006 0.000 0.214 486 S C 1.215 175.780 174.600 -0.058 0.000 0.980 486 S CA -0.037 58.279 58.200 0.193 0.000 0.907 486 S CB -0.227 63.107 63.200 0.222 0.000 0.790 486 S HN 0.500 nan 8.310 nan 0.000 0.510 487 N N 2.996 121.646 118.700 -0.085 0.000 2.061 487 N HA -0.065 4.671 4.740 -0.006 0.000 0.193 487 N C -1.365 174.015 175.510 -0.217 0.000 1.030 487 N CA 1.600 54.610 53.050 -0.068 0.000 0.856 487 N CB -0.894 37.632 38.487 0.064 0.000 1.023 487 N HN 0.434 nan 8.380 nan 0.000 0.424 488 P HA -0.036 nan 4.420 nan 0.000 0.242 488 P C 0.685 177.634 177.300 -0.585 0.000 1.197 488 P CA 1.114 63.500 63.100 -1.190 0.000 0.765 488 P CB -0.018 31.248 31.700 -0.724 0.000 0.936 489 T N -5.149 109.199 114.554 -0.345 0.000 3.069 489 T HA 0.183 4.529 4.350 -0.006 0.000 0.252 489 T C 0.758 175.483 174.700 0.043 0.000 1.053 489 T CA -0.198 61.767 62.100 -0.226 0.000 0.964 489 T CB -0.191 68.393 68.868 -0.473 0.000 1.005 489 T HN -0.167 nan 8.240 nan 0.000 0.532 490 K N 2.097 122.496 120.400 -0.002 0.000 2.106 490 K HA 0.477 4.793 4.320 -0.006 0.000 0.246 490 K C -2.838 173.825 176.600 0.105 0.000 0.987 490 K CA -2.751 53.564 56.287 0.046 0.000 0.904 490 K CB 0.530 33.045 32.500 0.025 0.000 1.071 490 K HN 0.014 nan 8.250 nan 0.000 0.453 491 P HA -0.102 nan 4.420 nan 0.000 0.264 491 P C 0.927 178.280 177.300 0.089 0.000 1.179 491 P CA 0.029 63.178 63.100 0.082 0.000 0.763 491 P CB 0.377 32.120 31.700 0.071 0.000 0.806 492 L N 4.543 125.780 121.223 0.024 0.000 2.043 492 L HA -0.305 4.031 4.340 -0.006 0.000 0.212 492 L C 2.794 179.595 176.870 -0.115 0.000 1.075 492 L CA 2.788 57.593 54.840 -0.059 0.000 0.752 492 L CB -1.769 40.097 42.059 -0.321 0.000 0.891 492 L HN 0.473 nan 8.230 nan 0.000 0.432 493 Q N -0.560 119.171 119.800 -0.114 0.000 2.096 493 Q HA -0.238 4.098 4.340 -0.006 0.000 0.208 493 Q C 2.220 178.166 176.000 -0.091 0.000 0.993 493 Q CA 2.705 58.433 55.803 -0.124 0.000 0.862 493 Q CB -1.280 27.405 28.738 -0.089 0.000 0.915 493 Q HN 0.724 nan 8.270 nan 0.000 0.416 494 L N -1.761 119.476 121.223 0.024 0.000 2.049 494 L HA -0.045 4.291 4.340 -0.006 0.000 0.203 494 L C 2.677 179.665 176.870 0.197 0.000 1.074 494 L CA 1.290 56.184 54.840 0.089 0.000 0.749 494 L CB -0.556 41.632 42.059 0.214 0.000 0.907 494 L HN 0.586 nan 8.230 nan 0.000 0.439 495 Y N 1.606 122.010 120.300 0.173 0.000 2.102 495 Y HA -0.297 4.249 4.550 -0.006 0.000 0.280 495 Y C 2.785 178.809 175.900 0.207 0.000 1.178 495 Y CA 1.512 59.777 58.100 0.275 0.000 1.146 495 Y CB -0.456 38.130 38.460 0.210 0.000 0.968 495 Y HN 0.042 nan 8.280 nan 0.000 0.504 496 R N 0.083 120.555 120.500 -0.048 0.000 2.105 496 R HA -0.197 4.140 4.340 -0.006 0.000 0.239 496 R C 2.222 178.444 176.300 -0.131 0.000 1.135 496 R CA 1.788 57.788 56.100 -0.167 0.000 0.967 496 R CB -0.467 29.671 30.300 -0.271 0.000 0.861 496 R HN 0.601 nan 8.270 nan 0.000 0.442 497 Q N -0.993 118.673 119.800 -0.224 0.000 2.079 497 Q HA -0.165 4.171 4.340 -0.006 0.000 0.200 497 Q C 1.992 177.845 176.000 -0.245 0.000 0.974 497 Q CA 1.430 56.982 55.803 -0.419 0.000 0.840 497 Q CB -0.139 28.053 28.738 -0.909 0.000 0.898 497 Q HN 0.457 nan 8.270 nan 0.000 0.430 498 W N 0.447 121.803 121.300 0.094 0.000 2.363 498 W HA -0.153 4.503 4.660 -0.006 0.000 0.296 498 W C 2.384 178.966 176.519 0.105 0.000 1.212 498 W CA 1.068 58.532 57.345 0.198 0.000 1.260 498 W CB -0.218 29.432 29.460 0.318 0.000 1.131 498 W HN 0.090 nan 8.180 nan 0.000 0.530 499 T N -0.058 114.633 114.554 0.229 0.000 2.777 499 T HA -0.193 4.153 4.350 -0.006 0.000 0.266 499 T C 1.075 175.744 174.700 -0.052 0.000 1.040 499 T CA 1.662 63.779 62.100 0.029 0.000 1.141 499 T CB -0.575 68.274 68.868 -0.032 0.000 0.868 499 T HN 0.031 nan 8.240 nan 0.000 0.444 500 D N 1.258 121.636 120.400 -0.037 0.000 2.126 500 D HA -0.106 4.530 4.640 -0.006 0.000 0.190 500 D C 2.366 178.617 176.300 -0.082 0.000 1.001 500 D CA 1.234 55.195 54.000 -0.065 0.000 0.841 500 D CB -0.263 40.483 40.800 -0.089 0.000 0.949 500 D HN 0.343 nan 8.370 nan 0.000 0.446 501 R N -0.343 120.145 120.500 -0.021 0.000 2.075 501 R HA -0.043 4.293 4.340 -0.006 0.000 0.232 501 R C 2.353 178.625 176.300 -0.048 0.000 1.126 501 R CA 0.412 56.529 56.100 0.027 0.000 0.963 501 R CB -0.308 30.086 30.300 0.157 0.000 0.858 501 R HN 0.128 nan 8.270 nan 0.000 0.435 502 I N 0.559 121.041 120.570 -0.147 0.000 2.252 502 I HA -0.234 3.933 4.170 -0.006 0.000 0.245 502 I C 1.830 177.448 176.117 -0.833 0.000 1.102 502 I CA 1.532 62.429 61.300 -0.672 0.000 1.385 502 I CB -0.007 37.382 38.000 -1.019 0.000 1.064 502 I HN 0.112 nan 8.210 nan 0.000 0.414 503 M N -0.435 118.785 119.600 -0.632 0.000 2.132 503 M HA -0.171 4.305 4.480 -0.006 0.000 0.263 503 M C 2.210 178.066 176.300 -0.739 0.000 1.065 503 M CA 1.384 56.200 55.300 -0.807 0.000 1.122 503 M CB -1.490 30.722 32.600 -0.647 0.000 1.365 503 M HN 0.340 nan 8.290 nan 0.000 0.411 504 E N 0.427 120.436 120.200 -0.318 0.000 2.070 504 E HA -0.262 4.084 4.350 -0.006 0.000 0.197 504 E C 1.987 178.552 176.600 -0.058 0.000 1.004 504 E CA 1.763 58.110 56.400 -0.088 0.000 0.805 504 E CB 0.002 29.687 29.700 -0.024 0.000 0.744 504 E HN 0.572 nan 8.360 nan 0.000 0.451 505 E N -0.785 119.353 120.200 -0.103 0.000 2.051 505 E HA -0.193 4.154 4.350 -0.006 0.000 0.192 505 E C 1.896 178.554 176.600 0.097 0.000 0.991 505 E CA 1.172 57.570 56.400 -0.003 0.000 0.799 505 E CB -0.114 29.575 29.700 -0.019 0.000 0.748 505 E HN 0.240 nan 8.360 nan 0.000 0.449 506 F N 0.116 119.926 119.950 -0.234 0.000 2.102 506 F HA -0.164 4.359 4.527 -0.006 0.000 0.298 506 F C 2.111 177.863 175.800 -0.079 0.000 1.105 506 F CA 0.865 58.733 58.000 -0.219 0.000 1.239 506 F CB -1.011 37.781 39.000 -0.347 0.000 0.991 506 F HN 0.113 nan 8.300 nan 0.000 0.474 507 F N 0.362 120.386 119.950 0.125 0.000 2.134 507 F HA -0.147 4.376 4.527 -0.006 0.000 0.299 507 F C 2.466 178.259 175.800 -0.011 0.000 1.097 507 F CA 0.861 58.874 58.000 0.022 0.000 1.264 507 F CB -1.414 37.582 39.000 -0.008 0.000 1.001 507 F HN -0.075 nan 8.300 nan 0.000 0.479 508 R N 0.083 120.689 120.500 0.176 0.000 2.096 508 R HA -0.253 4.084 4.340 -0.006 0.000 0.240 508 R C 2.218 178.518 176.300 0.001 0.000 1.139 508 R CA 1.835 57.979 56.100 0.075 0.000 0.952 508 R CB -0.723 29.610 30.300 0.055 0.000 0.854 508 R HN 0.419 nan 8.270 nan 0.000 0.436 509 Q N 0.053 119.829 119.800 -0.040 0.000 2.084 509 Q HA -0.125 4.212 4.340 -0.006 0.000 0.202 509 Q C 2.041 177.972 176.000 -0.115 0.000 0.978 509 Q CA 1.783 57.462 55.803 -0.207 0.000 0.844 509 Q CB -0.242 28.344 28.738 -0.253 0.000 0.898 509 Q HN 0.411 nan 8.270 nan 0.000 0.426 510 G N 0.636 109.434 108.800 -0.002 0.000 2.440 510 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.218 510 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.218 510 G C 0.929 175.845 174.900 0.027 0.000 1.154 510 G CA 1.071 46.191 45.100 0.034 0.000 0.767 510 G HN 0.392 nan 8.290 nan 0.000 0.552 511 D N 0.409 120.823 120.400 0.023 0.000 2.097 511 D HA -0.047 4.589 4.640 -0.006 0.000 0.195 511 D C 2.703 179.027 176.300 0.040 0.000 0.989 511 D CA 0.575 54.585 54.000 0.016 0.000 0.827 511 D CB -0.261 40.548 40.800 0.014 0.000 0.966 511 D HN 0.226 nan 8.370 nan 0.000 0.456 512 R N 0.663 121.184 120.500 0.035 0.000 2.105 512 R HA -0.105 4.232 4.340 -0.006 0.000 0.239 512 R C 2.129 178.527 176.300 0.164 0.000 1.135 512 R CA 0.927 57.078 56.100 0.086 0.000 0.967 512 R CB -0.230 30.098 30.300 0.046 0.000 0.861 512 R HN 0.387 nan 8.270 nan 0.000 0.442 513 E N 0.041 120.333 120.200 0.154 0.000 2.150 513 E HA -0.166 4.180 4.350 -0.006 0.000 0.193 513 E C 2.106 178.775 176.600 0.115 0.000 0.985 513 E CA 0.721 57.239 56.400 0.196 0.000 0.814 513 E CB 0.020 29.820 29.700 0.167 0.000 0.752 513 E HN 0.223 nan 8.360 nan 0.000 0.466 514 R N 1.111 121.659 120.500 0.080 0.000 2.055 514 R HA -0.123 4.213 4.340 -0.006 0.000 0.228 514 R C 1.951 178.288 176.300 0.061 0.000 1.143 514 R CA 1.321 57.459 56.100 0.062 0.000 0.945 514 R CB 0.038 30.369 30.300 0.052 0.000 0.841 514 R HN 0.067 nan 8.270 nan 0.000 0.429 515 E N 0.084 120.321 120.200 0.062 0.000 2.149 515 E HA -0.290 4.056 4.350 -0.006 0.000 0.215 515 E C 1.726 178.360 176.600 0.056 0.000 1.055 515 E CA 2.072 58.507 56.400 0.059 0.000 0.870 515 E CB -0.124 29.616 29.700 0.067 0.000 0.764 515 E HN 0.346 nan 8.360 nan 0.000 0.463 516 R N -0.804 119.738 120.500 0.070 0.000 2.356 516 R HA 0.134 4.470 4.340 -0.006 0.000 0.234 516 R C 1.138 177.462 176.300 0.040 0.000 0.929 516 R CA 0.440 56.573 56.100 0.055 0.000 1.084 516 R CB 0.504 30.844 30.300 0.067 0.000 1.105 516 R HN 0.294 nan 8.270 nan 0.000 0.515 517 G N 1.260 110.085 108.800 0.042 0.000 2.180 517 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.263 517 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.263 517 G C 0.229 175.147 174.900 0.031 0.000 0.989 517 G CA 0.419 45.538 45.100 0.032 0.000 0.692 517 G HN 0.233 nan 8.290 nan 0.000 0.526 518 M N 0.368 119.993 119.600 0.043 0.000 2.202 518 M HA 0.335 4.811 4.480 -0.006 0.000 0.316 518 M C 0.743 177.070 176.300 0.044 0.000 1.138 518 M CA -0.361 54.963 55.300 0.040 0.000 1.151 518 M CB 0.370 33.005 32.600 0.058 0.000 1.422 518 M HN 0.035 nan 8.290 nan 0.000 0.471 519 E N 1.739 121.960 120.200 0.035 0.000 2.392 519 E HA 0.172 4.518 4.350 -0.006 0.000 0.264 519 E C -0.729 175.897 176.600 0.044 0.000 1.024 519 E CA 0.229 56.648 56.400 0.033 0.000 0.903 519 E CB 0.525 30.238 29.700 0.022 0.000 0.963 519 E HN 0.469 nan 8.360 nan 0.000 0.432 520 I N 2.214 122.806 120.570 0.036 0.000 2.325 520 I HA 0.038 4.205 4.170 -0.006 0.000 0.291 520 I C 0.595 176.718 176.117 0.011 0.000 1.019 520 I CA -0.328 60.992 61.300 0.034 0.000 1.302 520 I CB 0.875 38.896 38.000 0.034 0.000 1.401 520 I HN 0.187 nan 8.210 nan 0.000 0.485 521 S N 7.487 123.182 115.700 -0.009 0.000 2.573 521 S HA 0.136 4.602 4.470 -0.006 0.000 0.277 521 S C -2.174 172.374 174.600 -0.086 0.000 1.346 521 S CA -0.791 57.375 58.200 -0.055 0.000 1.034 521 S CB -0.014 63.125 63.200 -0.100 0.000 0.879 521 S HN 0.418 nan 8.310 nan 0.000 0.528 522 P HA 0.019 nan 4.420 nan 0.000 0.263 522 P C 0.418 177.649 177.300 -0.115 0.000 1.175 522 P CA 0.556 63.611 63.100 -0.075 0.000 0.761 522 P CB 0.131 31.789 31.700 -0.069 0.000 0.794 523 M N -0.363 119.231 119.600 -0.010 0.000 2.961 523 M HA -0.194 4.282 4.480 -0.006 0.000 0.198 523 M C 0.223 176.611 176.300 0.147 0.000 0.610 523 M CA 0.815 56.159 55.300 0.073 0.000 0.755 523 M CB -3.106 29.544 32.600 0.084 0.000 2.707 523 M HN 0.346 nan 8.290 nan 0.000 0.299 524 C N 0.551 119.894 119.300 0.072 0.000 2.780 524 C HA 0.270 4.726 4.460 -0.006 0.000 0.287 524 C C 0.956 176.090 174.990 0.240 0.000 1.288 524 C CA -0.422 58.692 59.018 0.160 0.000 1.713 524 C CB -0.462 27.257 27.740 -0.035 0.000 1.955 524 C HN 0.420 nan 8.230 nan 0.000 0.613 525 D N 1.501 122.008 120.400 0.179 0.000 2.412 525 D HA 0.109 4.745 4.640 -0.006 0.000 0.224 525 D C 1.285 177.509 176.300 -0.125 0.000 1.093 525 D CA -0.081 53.936 54.000 0.027 0.000 0.850 525 D CB 0.821 41.638 40.800 0.029 0.000 1.046 525 D HN 0.470 nan 8.370 nan 0.000 0.507 526 K N 3.185 123.262 120.400 -0.537 0.000 2.209 526 K HA -0.175 4.142 4.320 -0.006 0.000 0.204 526 K C 0.808 177.091 176.600 -0.529 0.000 1.048 526 K CA 1.004 56.624 56.287 -1.112 0.000 0.940 526 K CB -0.083 31.656 32.500 -1.270 0.000 0.729 526 K HN 0.398 nan 8.250 nan 0.000 0.451 527 H N 0.921 119.864 119.070 -0.213 0.000 2.502 527 H HA 0.123 4.675 4.556 -0.006 0.000 0.283 527 H C 0.306 175.591 175.328 -0.071 0.000 1.015 527 H CA 0.608 56.583 56.048 -0.121 0.000 1.298 527 H CB 0.188 29.903 29.762 -0.078 0.000 1.411 527 H HN 0.317 nan 8.280 nan 0.000 0.556 528 N N 0.563 119.294 118.700 0.051 0.000 2.642 528 N HA 0.333 5.070 4.740 -0.006 0.000 0.308 528 N C -0.642 174.906 175.510 0.063 0.000 1.914 528 N CA -0.001 53.082 53.050 0.054 0.000 0.893 528 N CB 1.514 40.036 38.487 0.057 0.000 1.322 528 N HN 0.075 nan 8.380 nan 0.000 0.490 529 A N 0.313 123.171 122.820 0.064 0.000 2.306 529 A HA 0.731 5.047 4.320 -0.006 0.000 0.330 529 A C 0.085 177.742 177.584 0.121 0.000 1.146 529 A CA -0.395 51.727 52.037 0.142 0.000 0.827 529 A CB 0.774 19.931 19.000 0.263 0.000 1.178 529 A HN 0.120 nan 8.150 nan 0.000 0.490 530 S N 1.327 117.105 115.700 0.130 0.000 2.259 530 S HA 0.246 4.712 4.470 -0.006 0.000 0.181 530 S C 0.775 175.444 174.600 0.115 0.000 1.589 530 S CA -0.519 57.745 58.200 0.107 0.000 1.234 530 S CB 0.826 64.077 63.200 0.085 0.000 1.119 530 S HN 0.493 nan 8.310 nan 0.000 0.458 531 V N 2.013 122.010 119.914 0.138 0.000 2.332 531 V HA -0.226 3.890 4.120 -0.006 0.000 0.248 531 V C 2.182 178.335 176.094 0.098 0.000 1.055 531 V CA 2.055 64.426 62.300 0.119 0.000 1.038 531 V CB -0.487 31.428 31.823 0.154 0.000 0.651 531 V HN 0.569 nan 8.190 nan 0.000 0.450 532 E N -0.122 120.175 120.200 0.161 0.000 2.072 532 E HA -0.144 4.203 4.350 -0.006 0.000 0.190 532 E C 2.235 178.918 176.600 0.138 0.000 0.982 532 E CA 0.945 57.484 56.400 0.233 0.000 0.803 532 E CB -0.267 29.567 29.700 0.224 0.000 0.755 532 E HN 0.478 nan 8.360 nan 0.000 0.453 533 K N 0.333 120.798 120.400 0.110 0.000 2.026 533 K HA -0.087 4.230 4.320 -0.006 0.000 0.208 533 K C 2.282 178.945 176.600 0.105 0.000 1.048 533 K CA 1.488 57.837 56.287 0.102 0.000 0.929 533 K CB -0.086 32.467 32.500 0.088 0.000 0.713 533 K HN 0.004 nan 8.250 nan 0.000 0.439 534 S N 1.087 116.839 115.700 0.087 0.000 2.359 534 S HA -0.186 4.281 4.470 -0.006 0.000 0.224 534 S C 1.856 176.514 174.600 0.098 0.000 1.035 534 S CA 1.142 59.393 58.200 0.085 0.000 1.018 534 S CB -0.247 62.984 63.200 0.052 0.000 0.876 534 S HN 0.287 nan 8.310 nan 0.000 0.448 535 Q N 0.751 120.552 119.800 0.002 0.000 2.061 535 Q HA -0.056 4.281 4.340 -0.006 0.000 0.204 535 Q C 2.503 178.587 176.000 0.140 0.000 0.984 535 Q CA 1.068 56.861 55.803 -0.016 0.000 0.846 535 Q CB -1.002 27.408 28.738 -0.547 0.000 0.902 535 Q HN 0.442 nan 8.270 nan 0.000 0.421 536 V N 0.557 120.545 119.914 0.123 0.000 2.324 536 V HA -0.253 3.863 4.120 -0.006 0.000 0.250 536 V C 2.316 178.529 176.094 0.198 0.000 1.060 536 V CA 2.086 64.486 62.300 0.166 0.000 1.042 536 V CB -1.214 30.701 31.823 0.152 0.000 0.650 536 V HN 0.487 nan 8.190 nan 0.000 0.450 537 G N -1.171 107.777 108.800 0.247 0.000 2.421 537 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.216 537 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.216 537 G C 1.525 176.686 174.900 0.435 0.000 1.171 537 G CA 0.916 46.242 45.100 0.378 0.000 0.775 537 G HN 0.446 nan 8.290 nan 0.000 0.543 538 F N 1.719 121.766 119.950 0.163 0.000 2.091 538 F HA -0.090 4.433 4.527 -0.006 0.000 0.299 538 F C 2.502 178.382 175.800 0.133 0.000 1.103 538 F CA 1.196 59.272 58.000 0.127 0.000 1.228 538 F CB -0.361 38.680 39.000 0.068 0.000 0.984 538 F HN 0.115 nan 8.300 nan 0.000 0.477 539 I N -0.073 120.544 120.570 0.079 0.000 2.252 539 I HA -0.279 3.888 4.170 -0.006 0.000 0.245 539 I C 1.939 178.046 176.117 -0.016 0.000 1.102 539 I CA 1.548 62.826 61.300 -0.037 0.000 1.385 539 I CB -0.622 37.422 38.000 0.072 0.000 1.064 539 I HN 0.084 nan 8.210 nan 0.000 0.414 540 D N 0.047 120.426 120.400 -0.035 0.000 2.183 540 D HA -0.147 4.489 4.640 -0.006 0.000 0.203 540 D C 1.894 177.993 176.300 -0.335 0.000 0.969 540 D CA 1.577 55.430 54.000 -0.245 0.000 0.842 540 D CB -0.127 40.396 40.800 -0.461 0.000 0.957 540 D HN 0.416 nan 8.370 nan 0.000 0.484 541 Y N -0.497 119.831 120.300 0.048 0.000 2.509 541 Y HA 0.275 4.822 4.550 -0.006 0.000 0.270 541 Y C 2.100 178.029 175.900 0.047 0.000 1.103 541 Y CA 0.168 58.305 58.100 0.062 0.000 1.278 541 Y CB 0.690 39.196 38.460 0.077 0.000 1.087 541 Y HN -0.107 nan 8.280 nan 0.000 0.542 542 I N -2.587 118.012 120.570 0.049 0.000 3.746 542 I HA -0.057 4.109 4.170 -0.006 0.000 0.262 542 I C 1.602 177.650 176.117 -0.115 0.000 1.153 542 I CA 0.261 61.504 61.300 -0.095 0.000 1.395 542 I CB -0.024 37.800 38.000 -0.294 0.000 1.589 542 I HN -0.224 nan 8.210 nan 0.000 0.441 543 V N 0.950 120.695 119.914 -0.281 0.000 2.323 543 V HA -0.229 3.887 4.120 -0.006 0.000 0.244 543 V C 2.417 178.581 176.094 0.117 0.000 1.041 543 V CA 1.895 64.111 62.300 -0.139 0.000 1.025 543 V CB -0.944 30.685 31.823 -0.323 0.000 0.656 543 V HN 0.463 nan 8.190 nan 0.000 0.451 544 H N 1.075 120.150 119.070 0.008 0.000 2.357 544 H HA -0.063 4.489 4.556 -0.006 0.000 0.301 544 H C -0.096 175.292 175.328 0.101 0.000 1.082 544 H CA 2.027 58.115 56.048 0.067 0.000 1.342 544 H CB -0.864 28.902 29.762 0.007 0.000 1.389 544 H HN 0.325 nan 8.280 nan 0.000 0.511 545 P HA -0.141 nan 4.420 nan 0.000 0.217 545 P C 1.910 179.275 177.300 0.109 0.000 1.150 545 P CA 0.742 63.937 63.100 0.157 0.000 0.832 545 P CB -0.124 31.671 31.700 0.157 0.000 0.787 546 L N -1.713 119.582 121.223 0.120 0.000 2.027 546 L HA -0.017 4.319 4.340 -0.006 0.000 0.206 546 L C 2.058 178.926 176.870 -0.004 0.000 1.074 546 L CA 1.719 56.591 54.840 0.053 0.000 0.745 546 L CB -1.514 40.570 42.059 0.042 0.000 0.898 546 L HN -0.068 nan 8.230 nan 0.000 0.433 547 W N 0.351 121.634 121.300 -0.028 0.000 2.436 547 W HA -0.094 4.562 4.660 -0.006 0.000 0.284 547 W C 2.651 179.149 176.519 -0.035 0.000 1.225 547 W CA 1.359 58.685 57.345 -0.031 0.000 1.271 547 W CB -0.034 29.352 29.460 -0.123 0.000 1.114 547 W HN 0.298 nan 8.180 nan 0.000 0.559 548 E N -0.297 119.932 120.200 0.048 0.000 2.051 548 E HA -0.209 4.137 4.350 -0.006 0.000 0.192 548 E C 1.870 178.506 176.600 0.060 0.000 0.991 548 E CA 2.152 58.548 56.400 -0.006 0.000 0.799 548 E CB -0.161 29.501 29.700 -0.063 0.000 0.748 548 E HN 0.090 nan 8.360 nan 0.000 0.449 549 T N 0.795 115.387 114.554 0.063 0.000 2.746 549 T HA -0.188 4.159 4.350 -0.006 0.000 0.267 549 T C 1.279 176.006 174.700 0.046 0.000 1.039 549 T CA 1.145 63.270 62.100 0.042 0.000 1.142 549 T CB -0.489 68.400 68.868 0.035 0.000 0.866 549 T HN 0.433 nan 8.240 nan 0.000 0.444 550 W N 2.182 123.427 121.300 -0.091 0.000 2.355 550 W HA -0.129 4.528 4.660 -0.006 0.000 0.309 550 W C 2.555 179.059 176.519 -0.025 0.000 1.206 550 W CA 1.292 58.568 57.345 -0.116 0.000 1.284 550 W CB -0.598 28.683 29.460 -0.298 0.000 1.145 550 W HN 0.316 nan 8.180 nan 0.000 0.502 551 A N 0.905 123.834 122.820 0.182 0.000 1.917 551 A HA -0.280 4.036 4.320 -0.006 0.000 0.219 551 A C 1.710 179.302 177.584 0.013 0.000 1.182 551 A CA 2.321 54.425 52.037 0.112 0.000 0.633 551 A CB -1.150 17.939 19.000 0.147 0.000 0.819 551 A HN 0.270 nan 8.150 nan 0.000 0.448 552 D N -0.558 119.839 120.400 -0.004 0.000 2.097 552 D HA -0.134 4.502 4.640 -0.006 0.000 0.195 552 D C 1.844 178.079 176.300 -0.107 0.000 0.989 552 D CA 1.330 55.310 54.000 -0.033 0.000 0.827 552 D CB -0.487 40.284 40.800 -0.049 0.000 0.966 552 D HN 0.329 nan 8.370 nan 0.000 0.456 553 L N 0.742 121.831 121.223 -0.223 0.000 2.079 553 L HA -0.148 4.189 4.340 -0.006 0.000 0.210 553 L C 1.864 178.534 176.870 -0.332 0.000 1.081 553 L CA 1.423 56.070 54.840 -0.321 0.000 0.752 553 L CB -0.134 41.620 42.059 -0.507 0.000 0.896 553 L HN 0.066 nan 8.230 nan 0.000 0.433 554 V N -3.792 115.895 119.914 -0.378 0.000 3.214 554 V HA 0.199 4.315 4.120 -0.006 0.000 0.330 554 V C 1.003 177.025 176.094 -0.121 0.000 1.403 554 V CA -0.672 61.459 62.300 -0.282 0.000 1.143 554 V CB -1.365 30.236 31.823 -0.369 0.000 1.098 554 V HN 0.355 nan 8.190 nan 0.000 0.463 555 H N 4.022 123.003 119.070 -0.147 0.000 3.140 555 H HA 0.103 4.656 4.556 -0.006 0.000 0.316 555 H C -1.516 173.768 175.328 -0.073 0.000 0.986 555 H CA 0.167 56.162 56.048 -0.089 0.000 1.397 555 H CB 1.917 31.634 29.762 -0.074 0.000 1.377 555 H HN 0.326 nan 8.280 nan 0.000 0.585 556 P HA 0.046 nan 4.420 nan 0.000 0.261 556 P C 0.546 177.649 177.300 -0.328 0.000 1.268 556 P CA -0.058 62.541 63.100 -0.834 0.000 0.833 556 P CB 0.500 31.771 31.700 -0.714 0.000 1.231 557 D N 1.799 122.083 120.400 -0.193 0.000 2.191 557 D HA -0.181 4.455 4.640 -0.006 0.000 0.195 557 D C 1.654 177.903 176.300 -0.085 0.000 1.003 557 D CA 1.881 55.815 54.000 -0.110 0.000 0.867 557 D CB -0.542 40.220 40.800 -0.063 0.000 0.926 557 D HN 0.245 nan 8.370 nan 0.000 0.450 558 A N 0.062 122.854 122.820 -0.046 0.000 2.307 558 A HA 0.033 4.350 4.320 -0.006 0.000 0.218 558 A C 1.857 179.406 177.584 -0.058 0.000 1.228 558 A CA 0.142 52.175 52.037 -0.007 0.000 0.857 558 A CB 0.020 19.148 19.000 0.215 0.000 0.897 558 A HN -0.010 nan 8.150 nan 0.000 0.495 559 Q N 1.172 120.925 119.800 -0.078 0.000 2.061 559 Q HA -0.198 4.139 4.340 -0.006 0.000 0.204 559 Q C 1.273 177.229 176.000 -0.074 0.000 0.984 559 Q CA 2.386 58.153 55.803 -0.060 0.000 0.846 559 Q CB -0.266 28.430 28.738 -0.070 0.000 0.902 559 Q HN 0.666 nan 8.270 nan 0.000 0.421 560 D N -0.487 119.855 120.400 -0.098 0.000 2.149 560 D HA -0.156 4.481 4.640 -0.006 0.000 0.198 560 D C 1.917 178.130 176.300 -0.145 0.000 0.990 560 D CA 1.335 55.278 54.000 -0.096 0.000 0.839 560 D CB -0.050 40.698 40.800 -0.087 0.000 0.948 560 D HN 0.371 nan 8.370 nan 0.000 0.460 561 I N 0.547 120.960 120.570 -0.262 0.000 2.179 561 I HA -0.249 3.918 4.170 -0.006 0.000 0.242 561 I C 2.396 178.336 176.117 -0.296 0.000 1.088 561 I CA 0.497 61.550 61.300 -0.412 0.000 1.357 561 I CB -0.087 37.463 38.000 -0.751 0.000 1.051 561 I HN -0.012 nan 8.210 nan 0.000 0.409 562 L N 0.718 121.829 121.223 -0.186 0.000 2.046 562 L HA -0.228 4.108 4.340 -0.006 0.000 0.208 562 L C 1.947 178.795 176.870 -0.036 0.000 1.077 562 L CA 1.952 56.728 54.840 -0.106 0.000 0.747 562 L CB -0.880 41.160 42.059 -0.032 0.000 0.896 562 L HN 0.192 nan 8.230 nan 0.000 0.432 563 D N -1.163 119.221 120.400 -0.026 0.000 2.123 563 D HA -0.178 4.458 4.640 -0.006 0.000 0.196 563 D C 2.040 178.349 176.300 0.015 0.000 0.992 563 D CA 1.915 55.921 54.000 0.009 0.000 0.833 563 D CB -0.267 40.534 40.800 0.001 0.000 0.954 563 D HN 0.351 nan 8.370 nan 0.000 0.455 564 T N 1.085 115.629 114.554 -0.016 0.000 2.777 564 T HA -0.111 4.235 4.350 -0.006 0.000 0.266 564 T C 1.926 176.634 174.700 0.013 0.000 1.040 564 T CA 0.447 62.552 62.100 0.007 0.000 1.141 564 T CB -0.345 68.527 68.868 0.006 0.000 0.868 564 T HN 0.034 nan 8.240 nan 0.000 0.444 565 L N 1.620 122.814 121.223 -0.048 0.000 2.012 565 L HA -0.113 4.223 4.340 -0.006 0.000 0.210 565 L C 2.254 179.176 176.870 0.087 0.000 1.073 565 L CA 1.872 56.689 54.840 -0.039 0.000 0.748 565 L CB -0.698 41.292 42.059 -0.116 0.000 0.891 565 L HN 0.260 nan 8.230 nan 0.000 0.431 566 E N -0.732 119.537 120.200 0.114 0.000 2.077 566 E HA -0.213 4.134 4.350 -0.006 0.000 0.193 566 E C 1.814 178.491 176.600 0.128 0.000 0.989 566 E CA 1.257 57.736 56.400 0.133 0.000 0.800 566 E CB -0.136 29.642 29.700 0.129 0.000 0.746 566 E HN 0.564 nan 8.360 nan 0.000 0.452 567 D N 0.491 120.961 120.400 0.117 0.000 2.097 567 D HA -0.115 4.521 4.640 -0.006 0.000 0.195 567 D C 1.622 178.050 176.300 0.213 0.000 0.989 567 D CA 0.779 54.862 54.000 0.138 0.000 0.827 567 D CB -0.329 40.534 40.800 0.105 0.000 0.966 567 D HN 0.067 nan 8.370 nan 0.000 0.456 568 N N 0.582 119.421 118.700 0.232 0.000 2.244 568 N HA -0.123 4.613 4.740 -0.006 0.000 0.183 568 N C 1.741 177.564 175.510 0.521 0.000 1.016 568 N CA 0.353 53.633 53.050 0.383 0.000 0.866 568 N CB -0.127 38.607 38.487 0.411 0.000 0.980 568 N HN 0.154 nan 8.380 nan 0.000 0.430 569 R N 1.406 122.124 120.500 0.363 0.000 2.075 569 R HA -0.053 4.283 4.340 -0.006 0.000 0.232 569 R C 1.092 177.565 176.300 0.289 0.000 1.126 569 R CA 1.031 57.328 56.100 0.328 0.000 0.963 569 R CB 0.095 30.509 30.300 0.190 0.000 0.858 569 R HN 0.129 nan 8.270 nan 0.000 0.435 570 E N -0.557 119.782 120.200 0.232 0.000 2.106 570 E HA -0.194 4.152 4.350 -0.006 0.000 0.192 570 E C 1.541 178.254 176.600 0.188 0.000 0.984 570 E CA 0.827 57.330 56.400 0.171 0.000 0.806 570 E CB -0.509 29.270 29.700 0.132 0.000 0.750 570 E HN 0.412 nan 8.360 nan 0.000 0.458 571 W N 0.601 121.955 121.300 0.090 0.000 2.354 571 W HA -0.254 4.402 4.660 -0.006 0.000 0.315 571 W C 1.976 178.496 176.519 0.001 0.000 1.206 571 W CA 1.607 58.962 57.345 0.018 0.000 1.290 571 W CB -0.614 28.830 29.460 -0.027 0.000 1.152 571 W HN 0.055 nan 8.180 nan 0.000 0.489 572 Y N 0.570 121.074 120.300 0.339 0.000 2.274 572 Y HA -0.284 4.263 4.550 -0.006 0.000 0.290 572 Y C 2.657 178.533 175.900 -0.039 0.000 1.145 572 Y CA 2.206 60.385 58.100 0.132 0.000 1.203 572 Y CB -1.071 37.566 38.460 0.295 0.000 0.984 572 Y HN 0.076 nan 8.280 nan 0.000 0.533 573 Q N 0.490 120.383 119.800 0.155 0.000 2.050 573 Q HA -0.171 4.165 4.340 -0.006 0.000 0.202 573 Q C 2.286 178.263 176.000 -0.038 0.000 0.980 573 Q CA 2.365 58.209 55.803 0.068 0.000 0.840 573 Q CB -0.544 28.240 28.738 0.077 0.000 0.898 573 Q HN 0.412 nan 8.270 nan 0.000 0.424 574 S N -1.816 113.813 115.700 -0.119 0.000 2.507 574 S HA -0.064 4.403 4.470 -0.006 0.000 0.235 574 S C 1.577 176.015 174.600 -0.271 0.000 0.988 574 S CA 1.117 59.209 58.200 -0.181 0.000 0.944 574 S CB -0.424 62.655 63.200 -0.202 0.000 0.762 574 S HN 0.395 nan 8.310 nan 0.000 0.526 575 T N 1.952 116.286 114.554 -0.367 0.000 3.088 575 T HA 0.322 4.669 4.350 -0.006 0.000 0.259 575 T C 0.596 175.196 174.700 -0.167 0.000 1.122 575 T CA 0.052 61.921 62.100 -0.384 0.000 1.095 575 T CB -0.361 68.162 68.868 -0.575 0.000 0.930 575 T HN 0.437 nan 8.240 nan 0.000 0.508 576 I N 3.426 123.941 120.570 -0.092 0.000 2.494 576 I HA 0.134 4.300 4.170 -0.006 0.000 0.289 576 I C -1.437 174.662 176.117 -0.030 0.000 1.106 576 I CA -1.841 59.443 61.300 -0.026 0.000 1.369 576 I CB 0.044 38.050 38.000 0.009 0.000 1.410 576 I HN 0.070 nan 8.210 nan 0.000 0.523 577 P HA 0.000 nan 4.420 nan 0.000 0.216 577 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 577 P CB 0.000 31.698 31.700 -0.003 0.000 0.726