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 3pck_1_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.187 122.631 122.820 -0.003 0.000 2.448 302 A HA 0.569 4.890 4.320 0.002 0.000 0.239 302 A C 0.236 177.824 177.584 0.007 0.000 1.080 302 A CA 0.984 53.022 52.037 0.002 0.000 0.779 302 A CB -0.432 18.568 19.000 -0.001 0.000 1.026 302 A HN 0.922 nan 8.150 nan 0.000 0.499 303 Q N 0.172 119.979 119.800 0.012 0.000 2.397 303 Q HA 0.517 4.859 4.340 0.002 0.000 0.275 303 Q C -0.902 175.110 176.000 0.020 0.000 1.090 303 Q CA -0.227 55.583 55.803 0.011 0.000 0.809 303 Q CB 1.235 29.975 28.738 0.003 0.000 1.362 303 Q HN 0.881 nan 8.270 nan 0.000 0.431 304 D N 0.636 121.046 120.400 0.016 0.000 2.508 304 D HA 0.151 4.792 4.640 0.002 0.000 0.224 304 D C 0.375 176.676 176.300 0.000 0.000 1.171 304 D CA 0.302 54.315 54.000 0.021 0.000 1.006 304 D CB 0.086 40.897 40.800 0.019 0.000 1.073 304 D HN 0.635 nan 8.370 nan 0.000 0.513 305 N N 0.278 118.976 118.700 -0.004 0.000 2.181 305 N HA 0.090 4.831 4.740 0.002 0.000 0.207 305 N C -0.644 174.818 175.510 -0.080 0.000 1.182 305 N CA -0.433 52.594 53.050 -0.039 0.000 0.893 305 N CB 0.793 39.261 38.487 -0.031 0.000 1.032 305 N HN 0.005 nan 8.380 nan 0.000 0.513 306 S N -0.305 115.346 115.700 -0.081 0.000 2.632 306 S HA 0.627 5.098 4.470 0.002 0.000 0.289 306 S C -0.917 173.556 174.600 -0.212 0.000 1.115 306 S CA -0.946 57.123 58.200 -0.219 0.000 0.889 306 S CB 2.132 65.113 63.200 -0.364 0.000 1.116 306 S HN 0.039 nan 8.310 nan 0.000 0.486 307 R N 0.480 120.754 120.500 -0.376 0.000 2.750 307 R HA 0.570 4.911 4.340 0.002 0.000 0.281 307 R C -1.758 174.272 176.300 -0.451 0.000 0.972 307 R CA -0.509 55.460 56.100 -0.218 0.000 0.912 307 R CB 1.152 31.365 30.300 -0.144 0.000 1.187 307 R HN 0.565 nan 8.270 nan 0.000 0.464 308 F N 0.471 120.439 119.950 0.029 0.000 2.458 308 F HA 0.313 4.841 4.527 0.002 0.000 0.336 308 F C 0.630 176.455 175.800 0.041 0.000 1.114 308 F CA -1.031 56.996 58.000 0.046 0.000 0.987 308 F CB 1.553 40.576 39.000 0.038 0.000 1.130 308 F HN 0.017 nan 8.300 nan 0.000 0.458 309 V N 5.002 125.018 119.914 0.170 0.000 2.617 309 V HA -0.094 4.028 4.120 0.002 0.000 0.304 309 V C 0.644 176.801 176.094 0.103 0.000 1.040 309 V CA -0.271 62.082 62.300 0.088 0.000 1.149 309 V CB -0.301 31.516 31.823 -0.010 0.000 0.914 309 V HN 0.346 nan 8.190 nan 0.000 0.487 310 I N 5.552 126.170 120.570 0.080 0.000 2.826 310 I HA 0.015 4.187 4.170 0.002 0.000 0.295 310 I C 1.181 177.343 176.117 0.074 0.000 1.213 310 I CA 0.525 61.871 61.300 0.076 0.000 1.436 310 I CB -0.506 37.531 38.000 0.061 0.000 1.348 310 I HN 0.641 nan 8.210 nan 0.000 0.570 311 R N 3.633 124.189 120.500 0.093 0.000 2.643 311 R HA 0.025 4.366 4.340 0.002 0.000 0.270 311 R C -0.127 176.262 176.300 0.148 0.000 1.061 311 R CA -0.326 55.857 56.100 0.139 0.000 1.107 311 R CB 0.371 30.750 30.300 0.132 0.000 0.999 311 R HN 0.469 nan 8.270 nan 0.000 0.460 312 D N 1.826 122.345 120.400 0.199 0.000 2.443 312 D HA 0.091 4.732 4.640 0.002 0.000 0.221 312 D C 0.377 176.858 176.300 0.302 0.000 1.097 312 D CA -0.276 53.832 54.000 0.179 0.000 0.865 312 D CB 0.657 41.510 40.800 0.088 0.000 1.034 312 D HN 0.319 nan 8.370 nan 0.000 0.511 313 R N 2.352 122.988 120.500 0.226 0.000 2.339 313 R HA 0.076 4.418 4.340 0.002 0.000 0.199 313 R C 0.974 177.384 176.300 0.183 0.000 1.018 313 R CA 0.345 56.572 56.100 0.210 0.000 1.036 313 R CB 0.209 30.588 30.300 0.132 0.000 0.899 313 R HN 0.358 nan 8.270 nan 0.000 0.473 314 N N -0.634 118.177 118.700 0.184 0.000 2.356 314 N HA -0.092 4.650 4.740 0.002 0.000 0.178 314 N C 0.854 176.477 175.510 0.189 0.000 1.075 314 N CA 0.401 53.543 53.050 0.154 0.000 0.889 314 N CB 0.199 38.759 38.487 0.120 0.000 0.999 314 N HN 0.379 nan 8.380 nan 0.000 0.464 315 W N 2.008 123.310 121.300 0.004 0.000 2.488 315 W HA -0.006 4.654 4.660 0.000 0.000 0.304 315 W C 0.527 176.989 176.519 -0.095 0.000 1.175 315 W CA 0.782 58.081 57.345 -0.077 0.000 1.365 315 W CB -0.229 29.141 29.460 -0.149 0.000 1.131 315 W HN -0.000 nan 8.180 nan 0.000 0.520 316 H N 1.290 120.439 119.070 0.130 0.000 2.745 316 H HA 0.084 4.641 4.556 0.003 0.000 0.373 316 H C -1.767 173.556 175.328 -0.009 0.000 1.226 316 H CA -0.751 55.313 56.048 0.027 0.000 1.435 316 H CB -0.192 29.625 29.762 0.093 0.000 1.461 316 H HN -0.117 nan 8.280 nan 0.000 0.616 317 P HA 0.018 nan 4.420 nan 0.000 0.269 317 P C 0.126 177.484 177.300 0.097 0.000 1.215 317 P CA -0.225 62.916 63.100 0.069 0.000 0.780 317 P CB 1.021 32.760 31.700 0.066 0.000 0.898 318 K N 1.014 121.459 120.400 0.075 0.000 2.102 318 K HA 0.353 4.675 4.320 0.002 0.000 0.244 318 K C 1.487 178.131 176.600 0.073 0.000 1.021 318 K CA -0.453 55.877 56.287 0.072 0.000 0.913 318 K CB 0.476 33.010 32.500 0.058 0.000 1.062 318 K HN 0.409 nan 8.250 nan 0.000 0.485 319 A N 1.210 124.065 122.820 0.058 0.000 1.858 319 A HA -0.114 4.207 4.320 0.002 0.000 0.216 319 A C 0.868 178.480 177.584 0.047 0.000 1.190 319 A CA 1.133 53.200 52.037 0.050 0.000 0.617 319 A CB -0.282 18.738 19.000 0.033 0.000 0.827 319 A HN 0.452 nan 8.150 nan 0.000 0.443 320 L N 1.899 123.146 121.223 0.039 0.000 2.268 320 L HA 0.437 4.779 4.340 0.002 0.000 0.289 320 L C -0.105 176.793 176.870 0.047 0.000 1.064 320 L CA 0.652 55.511 54.840 0.031 0.000 0.824 320 L CB 0.726 42.795 42.059 0.017 0.000 1.202 320 L HN 0.244 nan 8.230 nan 0.000 0.433 321 T N 2.900 117.495 114.554 0.067 0.000 3.226 321 T HA 0.388 4.740 4.350 0.002 0.000 0.378 321 T C -1.791 172.967 174.700 0.098 0.000 1.380 321 T CA -1.491 60.665 62.100 0.094 0.000 1.396 321 T CB 0.747 69.701 68.868 0.142 0.000 1.044 321 T HN 0.432 nan 8.240 nan 0.000 0.586 322 P HA -0.170 nan 4.420 nan 0.000 0.218 322 P C 0.806 178.140 177.300 0.056 0.000 1.150 322 P CA 1.243 64.365 63.100 0.037 0.000 0.841 322 P CB 0.200 31.910 31.700 0.017 0.000 0.784 323 D N -2.244 118.207 120.400 0.085 0.000 2.264 323 D HA -0.130 4.511 4.640 0.002 0.000 0.208 323 D C 0.588 176.994 176.300 0.177 0.000 0.966 323 D CA 0.794 54.849 54.000 0.092 0.000 0.864 323 D CB -0.650 40.195 40.800 0.075 0.000 0.933 323 D HN 0.239 nan 8.370 nan 0.000 0.499 324 Y N 2.393 122.731 120.300 0.063 0.000 2.802 324 Y HA 0.177 4.729 4.550 0.003 0.000 0.330 324 Y C 1.069 177.017 175.900 0.079 0.000 1.193 324 Y CA -1.181 56.995 58.100 0.125 0.000 1.427 324 Y CB -0.456 38.094 38.460 0.149 0.000 1.357 324 Y HN -0.237 nan 8.280 nan 0.000 0.501 325 K N 1.067 121.504 120.400 0.063 0.000 2.071 325 K HA -0.247 4.075 4.320 0.002 0.000 0.217 325 K C 1.567 178.069 176.600 -0.165 0.000 1.054 325 K CA 2.493 58.743 56.287 -0.062 0.000 0.937 325 K CB -0.274 32.190 32.500 -0.060 0.000 0.719 325 K HN 0.490 nan 8.250 nan 0.000 0.454 326 T N 0.942 115.327 114.554 -0.281 0.000 2.929 326 T HA -0.124 4.227 4.350 0.002 0.000 0.271 326 T C 2.046 176.532 174.700 -0.357 0.000 1.085 326 T CA 1.523 63.443 62.100 -0.300 0.000 1.125 326 T CB -0.285 68.424 68.868 -0.265 0.000 0.874 326 T HN 0.446 nan 8.240 nan 0.000 0.494 327 S N 1.307 116.698 115.700 -0.516 0.000 2.447 327 S HA -0.020 4.451 4.470 0.002 0.000 0.233 327 S C 1.983 176.502 174.600 -0.136 0.000 1.006 327 S CA 0.429 58.451 58.200 -0.296 0.000 0.957 327 S CB -0.776 62.306 63.200 -0.196 0.000 0.773 327 S HN 0.539 nan 8.310 nan 0.000 0.507 328 I N 2.158 122.655 120.570 -0.121 0.000 2.118 328 I HA -0.199 3.972 4.170 0.002 0.000 0.241 328 I C 2.908 178.993 176.117 -0.055 0.000 1.070 328 I CA 1.647 62.907 61.300 -0.066 0.000 1.327 328 I CB -0.560 37.409 38.000 -0.053 0.000 1.034 328 I HN 0.480 nan 8.210 nan 0.000 0.405 329 A N -0.031 122.751 122.820 -0.063 0.000 2.238 329 A HA 0.099 4.420 4.320 0.002 0.000 0.210 329 A C 1.892 179.451 177.584 -0.042 0.000 1.179 329 A CA 0.263 52.273 52.037 -0.045 0.000 0.827 329 A CB -0.182 18.792 19.000 -0.042 0.000 0.856 329 A HN 0.310 nan 8.150 nan 0.000 0.488 330 R N 0.546 121.013 120.500 -0.056 0.000 2.609 330 R HA 0.158 4.500 4.340 0.002 0.000 0.326 330 R C -0.494 175.790 176.300 -0.028 0.000 1.090 330 R CA 0.405 56.480 56.100 -0.042 0.000 1.072 330 R CB 0.422 30.689 30.300 -0.054 0.000 1.330 330 R HN 0.469 nan 8.270 nan 0.000 0.572 331 S N 0.202 115.888 115.700 -0.023 0.000 2.502 331 S HA 0.554 5.025 4.470 0.002 0.000 0.304 331 S C -2.451 172.147 174.600 -0.003 0.000 1.097 331 S CA -1.742 56.454 58.200 -0.008 0.000 1.045 331 S CB 1.957 65.154 63.200 -0.006 0.000 1.019 331 S HN -0.096 nan 8.310 nan 0.000 0.481 332 P HA 0.292 nan 4.420 nan 0.000 0.269 332 P C 0.231 177.534 177.300 0.005 0.000 1.209 332 P CA -0.501 62.602 63.100 0.004 0.000 0.776 332 P CB 0.582 32.286 31.700 0.007 0.000 0.876 333 R N 0.041 120.544 120.500 0.004 0.000 2.225 333 R HA 0.116 4.457 4.340 0.002 0.000 0.194 333 R C 0.786 177.090 176.300 0.008 0.000 0.957 333 R CA 0.488 56.591 56.100 0.005 0.000 1.042 333 R CB 0.085 30.387 30.300 0.003 0.000 1.004 333 R HN 0.587 nan 8.270 nan 0.000 0.509 334 Q N 0.485 120.289 119.800 0.008 0.000 2.317 334 Q HA 0.397 4.738 4.340 0.002 0.000 0.229 334 Q C -0.261 175.746 176.000 0.012 0.000 0.984 334 Q CA -0.240 55.568 55.803 0.009 0.000 0.911 334 Q CB 0.969 29.712 28.738 0.008 0.000 1.217 334 Q HN 0.053 nan 8.270 nan 0.000 0.501 335 A N 1.709 124.538 122.820 0.014 0.000 2.371 335 A HA 0.353 4.674 4.320 0.002 0.000 0.257 335 A C 0.167 177.760 177.584 0.016 0.000 1.089 335 A CA -0.467 51.580 52.037 0.017 0.000 0.794 335 A CB 0.088 19.098 19.000 0.017 0.000 1.029 335 A HN 0.656 nan 8.150 nan 0.000 0.488 336 L N 1.562 122.796 121.223 0.018 0.000 2.483 336 L HA 0.141 4.482 4.340 0.002 0.000 0.275 336 L C -0.156 176.725 176.870 0.018 0.000 1.220 336 L CA -0.296 54.554 54.840 0.017 0.000 0.833 336 L CB 0.340 42.410 42.059 0.019 0.000 1.102 336 L HN 0.391 nan 8.230 nan 0.000 0.490 337 V N 2.081 122.005 119.914 0.016 0.000 2.350 337 V HA 0.135 4.256 4.120 0.002 0.000 0.276 337 V C 0.338 176.444 176.094 0.019 0.000 1.028 337 V CA -0.302 62.009 62.300 0.017 0.000 0.860 337 V CB 1.327 33.158 31.823 0.015 0.000 0.990 337 V HN 0.791 nan 8.190 nan 0.000 0.453 338 S N 6.613 122.327 115.700 0.022 0.000 2.549 338 S HA 0.596 5.067 4.470 0.002 0.000 0.279 338 S C -0.102 174.513 174.600 0.025 0.000 1.321 338 S CA -0.231 57.984 58.200 0.026 0.000 1.054 338 S CB 0.357 63.574 63.200 0.029 0.000 0.899 338 S HN 0.686 nan 8.310 nan 0.000 0.497 339 I N 0.219 120.805 120.570 0.027 0.000 2.730 339 I HA 0.670 4.841 4.170 0.002 0.000 0.298 339 I C -2.656 173.481 176.117 0.033 0.000 1.089 339 I CA -2.708 58.608 61.300 0.027 0.000 1.041 339 I CB 1.414 39.428 38.000 0.023 0.000 1.235 339 I HN 0.323 nan 8.210 nan 0.000 0.423 340 P HA 0.231 nan 4.420 nan 0.000 0.272 340 P C -1.100 176.225 177.300 0.042 0.000 1.223 340 P CA -0.178 62.945 63.100 0.038 0.000 0.784 340 P CB 0.576 32.296 31.700 0.034 0.000 0.923 341 Q N 0.522 120.353 119.800 0.053 0.000 2.332 341 Q HA 0.379 4.721 4.340 0.002 0.000 0.263 341 Q C 0.396 176.428 176.000 0.053 0.000 0.979 341 Q CA 0.081 55.924 55.803 0.066 0.000 0.885 341 Q CB 0.615 29.415 28.738 0.102 0.000 1.218 341 Q HN 0.632 nan 8.270 nan 0.000 0.405 342 S N 1.265 116.995 115.700 0.050 0.000 2.740 342 S HA 0.369 4.841 4.470 0.002 0.000 0.300 342 S C 0.625 175.251 174.600 0.044 0.000 1.147 342 S CA -0.888 57.336 58.200 0.039 0.000 0.871 342 S CB 0.628 63.845 63.200 0.028 0.000 1.173 342 S HN 0.763 nan 8.310 nan 0.000 0.510 343 I N 1.498 122.088 120.570 0.034 0.000 2.315 343 I HA -0.182 3.989 4.170 0.002 0.000 0.251 343 I C 2.072 178.206 176.117 0.028 0.000 1.125 343 I CA 1.868 63.188 61.300 0.033 0.000 1.392 343 I CB -0.402 37.611 38.000 0.021 0.000 1.065 343 I HN 0.745 nan 8.210 nan 0.000 0.424 344 S N 0.623 116.336 115.700 0.021 0.000 2.365 344 S HA -0.235 4.236 4.470 0.002 0.000 0.225 344 S C 1.720 176.326 174.600 0.010 0.000 1.039 344 S CA 1.988 60.196 58.200 0.013 0.000 1.033 344 S CB -0.334 62.872 63.200 0.011 0.000 0.887 344 S HN 0.553 nan 8.310 nan 0.000 0.447 345 E N 0.350 120.561 120.200 0.018 0.000 2.318 345 E HA 0.023 4.375 4.350 0.002 0.000 0.193 345 E C 1.957 178.561 176.600 0.007 0.000 0.998 345 E CA 1.029 57.434 56.400 0.008 0.000 0.859 345 E CB -0.157 29.556 29.700 0.023 0.000 0.812 345 E HN 0.666 nan 8.360 nan 0.000 0.492 346 T N -2.049 112.546 114.554 0.070 0.000 3.105 346 T HA 0.126 4.478 4.350 0.002 0.000 0.253 346 T C 0.705 175.491 174.700 0.142 0.000 1.047 346 T CA 0.051 62.257 62.100 0.177 0.000 0.944 346 T CB -0.275 68.765 68.868 0.286 0.000 1.016 346 T HN 0.103 nan 8.240 nan 0.000 0.544 347 T N -1.941 112.639 114.554 0.044 0.000 2.926 347 T HA 0.829 5.180 4.350 0.002 0.000 0.289 347 T C -0.017 174.668 174.700 -0.025 0.000 1.054 347 T CA -0.525 61.589 62.100 0.022 0.000 1.015 347 T CB 1.943 70.821 68.868 0.016 0.000 1.167 347 T HN 0.546 nan 8.240 nan 0.000 0.526 348 G N 0.417 109.194 108.800 -0.038 0.000 2.506 348 G HA2 0.632 4.593 3.960 0.002 0.000 0.292 348 G HA3 0.632 4.593 3.960 0.002 0.000 0.292 348 G C -3.145 171.682 174.900 -0.122 0.000 1.425 348 G CA -1.094 43.968 45.100 -0.063 0.000 0.788 348 G HN 0.798 nan 8.290 nan 0.000 0.490 349 P HA 0.264 nan 4.420 nan 0.000 0.275 349 P C -1.086 175.860 177.300 -0.590 0.000 1.228 349 P CA -0.455 62.366 63.100 -0.465 0.000 0.786 349 P CB 1.199 32.448 31.700 -0.753 0.000 0.927 350 N N 1.708 120.068 118.700 -0.568 0.000 2.407 350 N HA 0.189 4.931 4.740 0.002 0.000 0.277 350 N C -0.710 174.528 175.510 -0.453 0.000 0.995 350 N CA -0.479 52.348 53.050 -0.371 0.000 0.903 350 N CB 0.420 38.801 38.487 -0.177 0.000 1.218 350 N HN 0.139 nan 8.380 nan 0.000 0.487 351 F N 1.445 121.414 119.950 0.033 0.000 2.645 351 F HA 0.239 4.768 4.527 0.002 0.000 0.300 351 F C 2.048 177.892 175.800 0.074 0.000 1.115 351 F CA -0.288 57.750 58.000 0.063 0.000 1.355 351 F CB 0.115 39.193 39.000 0.131 0.000 1.026 351 F HN 0.410 nan 8.300 nan 0.000 0.536 352 S N -0.648 115.067 115.700 0.024 0.000 2.383 352 S HA -0.237 4.234 4.470 0.002 0.000 0.229 352 S C 1.312 175.821 174.600 -0.151 0.000 1.030 352 S CA 1.559 59.694 58.200 -0.107 0.000 1.002 352 S CB -0.492 62.518 63.200 -0.317 0.000 0.829 352 S HN 0.588 nan 8.310 nan 0.000 0.467 353 H N -0.473 118.682 119.070 0.142 0.000 2.524 353 H HA 0.341 4.899 4.556 0.003 0.000 0.280 353 H C -0.059 175.308 175.328 0.066 0.000 1.018 353 H CA -0.573 55.533 56.048 0.098 0.000 1.165 353 H CB 0.057 29.849 29.762 0.050 0.000 1.411 353 H HN 0.145 nan 8.280 nan 0.000 0.569 354 L N 1.654 122.942 121.223 0.108 0.000 2.416 354 L HA 0.213 4.554 4.340 0.002 0.000 0.272 354 L C 0.947 177.654 176.870 -0.272 0.000 1.161 354 L CA 0.029 54.769 54.840 -0.166 0.000 0.845 354 L CB 0.626 42.448 42.059 -0.396 0.000 1.119 354 L HN 0.201 nan 8.230 nan 0.000 0.464 355 G N 5.251 113.925 108.800 -0.210 0.000 2.621 355 G HA2 0.273 4.234 3.960 0.002 0.000 0.306 355 G HA3 0.273 4.234 3.960 0.002 0.000 0.306 355 G C -0.497 174.317 174.900 -0.144 0.000 0.893 355 G CA -0.396 44.653 45.100 -0.085 0.000 1.486 355 G HN 0.429 nan 8.290 nan 0.000 0.477 356 F N 1.519 121.495 119.950 0.044 0.000 2.429 356 F HA 0.448 4.976 4.527 0.003 0.000 0.348 356 F C 1.378 177.198 175.800 0.032 0.000 1.109 356 F CA -0.248 57.777 58.000 0.042 0.000 1.232 356 F CB 1.063 40.090 39.000 0.045 0.000 1.157 356 F HN 0.457 nan 8.300 nan 0.000 0.564 357 G N 0.647 109.575 108.800 0.214 0.000 2.606 357 G HA2 0.372 4.334 3.960 0.002 0.000 0.252 357 G HA3 0.372 4.334 3.960 0.002 0.000 0.252 357 G C 0.753 175.719 174.900 0.110 0.000 1.206 357 G CA -0.178 44.994 45.100 0.119 0.000 0.861 357 G HN 0.911 nan 8.290 nan 0.000 0.561 358 A N -0.196 122.605 122.820 -0.032 0.000 2.015 358 A HA -0.020 4.302 4.320 0.002 0.000 0.219 358 A C 1.552 179.011 177.584 -0.208 0.000 1.163 358 A CA 1.207 53.138 52.037 -0.177 0.000 0.646 358 A CB -0.258 18.483 19.000 -0.432 0.000 0.806 358 A HN 0.639 nan 8.150 nan 0.000 0.448 359 H N -0.856 118.303 119.070 0.148 0.000 2.486 359 H HA 0.133 4.690 4.556 0.002 0.000 0.284 359 H C 0.299 175.676 175.328 0.081 0.000 1.103 359 H CA -0.147 55.938 56.048 0.061 0.000 1.089 359 H CB 0.094 29.868 29.762 0.019 0.000 1.603 359 H HN 0.396 nan 8.280 nan 0.000 0.557 360 D N 0.431 121.008 120.400 0.295 0.000 2.149 360 D HA -0.157 4.484 4.640 0.002 0.000 0.198 360 D C 1.781 178.279 176.300 0.330 0.000 0.990 360 D CA 1.412 55.593 54.000 0.301 0.000 0.839 360 D CB -0.108 40.905 40.800 0.354 0.000 0.948 360 D HN 0.759 nan 8.370 nan 0.000 0.460 361 H N -2.370 116.833 119.070 0.220 0.000 2.539 361 H HA 0.248 4.805 4.556 0.002 0.000 0.269 361 H C -0.243 175.276 175.328 0.318 0.000 0.980 361 H CA -0.251 55.971 56.048 0.290 0.000 1.152 361 H CB 0.298 30.060 29.762 0.000 0.000 1.407 361 H HN -0.195 nan 8.280 nan 0.000 0.564 362 D N 1.049 121.303 120.400 -0.245 0.000 2.464 362 D HA 0.091 4.732 4.640 0.002 0.000 0.243 362 D C 0.409 176.705 176.300 -0.007 0.000 1.104 362 D CA -0.590 53.319 54.000 -0.153 0.000 0.883 362 D CB 1.055 41.689 40.800 -0.277 0.000 1.050 362 D HN 0.206 nan 8.370 nan 0.000 0.524 363 L N 3.230 124.489 121.223 0.060 0.000 2.549 363 L HA -0.039 4.302 4.340 0.002 0.000 0.229 363 L C 1.945 178.874 176.870 0.098 0.000 1.158 363 L CA 0.574 55.439 54.840 0.042 0.000 0.842 363 L CB -0.201 41.901 42.059 0.071 0.000 0.952 363 L HN 0.425 nan 8.230 nan 0.000 0.452 364 L N -1.558 119.718 121.223 0.088 0.000 2.270 364 L HA 0.009 4.350 4.340 0.002 0.000 0.210 364 L C 1.807 178.688 176.870 0.019 0.000 1.104 364 L CA 1.465 56.356 54.840 0.084 0.000 0.804 364 L CB -0.118 41.975 42.059 0.057 0.000 0.937 364 L HN 0.192 nan 8.230 nan 0.000 0.450 365 L N -0.973 120.217 121.223 -0.055 0.000 2.749 365 L HA 0.131 4.473 4.340 0.002 0.000 0.242 365 L C 1.498 178.322 176.870 -0.078 0.000 1.103 365 L CA 0.188 54.940 54.840 -0.147 0.000 0.906 365 L CB -0.177 41.602 42.059 -0.465 0.000 1.228 365 L HN 0.319 nan 8.230 nan 0.000 0.517 366 N N 0.381 119.082 118.700 0.003 0.000 2.515 366 N HA -0.112 4.629 4.740 0.002 0.000 0.185 366 N C 0.419 175.986 175.510 0.094 0.000 1.109 366 N CA 0.268 53.357 53.050 0.064 0.000 0.903 366 N CB -0.068 38.475 38.487 0.095 0.000 0.969 366 N HN 0.164 nan 8.380 nan 0.000 0.450 372 L N 1.420 122.669 121.223 0.043 0.000 2.334 372 L HA 0.571 4.912 4.340 0.002 0.000 0.277 372 L C -1.837 175.070 176.870 0.062 0.000 1.075 372 L CA -2.034 52.836 54.840 0.050 0.000 0.804 372 L CB 0.934 43.010 42.059 0.029 0.000 1.174 372 L HN 0.250 nan 8.230 nan 0.000 0.438 373 P HA 0.205 nan 4.420 nan 0.000 0.269 373 P C -0.495 176.802 177.300 -0.004 0.000 1.209 373 P CA -0.000 63.146 63.100 0.077 0.000 0.776 373 P CB 0.497 32.282 31.700 0.142 0.000 0.876 374 I N 1.504 122.047 120.570 -0.044 0.000 2.396 374 I HA 0.626 4.797 4.170 0.002 0.000 0.292 374 I C 1.004 177.047 176.117 -0.124 0.000 0.999 374 I CA 0.705 61.967 61.300 -0.063 0.000 1.310 374 I CB 0.910 38.880 38.000 -0.050 0.000 1.404 374 I HN 0.577 nan 8.210 nan 0.000 0.496 375 G N 4.485 113.221 108.800 -0.107 0.000 2.369 375 G HA2 0.016 3.977 3.960 0.002 0.000 0.295 375 G HA3 0.016 3.977 3.960 0.002 0.000 0.295 375 G C -1.493 173.344 174.900 -0.104 0.000 1.298 375 G CA -0.978 44.038 45.100 -0.141 0.000 0.940 375 G HN 0.523 nan 8.290 nan 0.000 0.536 376 E N 0.758 120.888 120.200 -0.117 0.000 2.129 376 E HA 0.346 4.698 4.350 0.002 0.000 0.283 376 E C 0.286 176.857 176.600 -0.049 0.000 1.080 376 E CA -0.188 56.166 56.400 -0.075 0.000 0.867 376 E CB 0.812 30.459 29.700 -0.088 0.000 1.056 376 E HN 0.376 nan 8.360 nan 0.000 0.404 377 R N 3.591 124.085 120.500 -0.011 0.000 2.347 377 R HA 0.375 4.717 4.340 0.002 0.000 0.304 377 R C 0.250 176.589 176.300 0.064 0.000 1.072 377 R CA 0.072 56.186 56.100 0.024 0.000 0.980 377 R CB 0.110 30.427 30.300 0.028 0.000 0.986 377 R HN 0.553 nan 8.270 nan 0.000 0.448 378 I N -0.910 119.721 120.570 0.101 0.000 2.918 378 I HA 0.495 4.666 4.170 0.002 0.000 0.301 378 I C -0.938 175.299 176.117 0.199 0.000 1.312 378 I CA -1.248 60.156 61.300 0.173 0.000 1.007 378 I CB 1.981 40.140 38.000 0.265 0.000 1.281 378 I HN 0.424 nan 8.210 nan 0.000 0.440 379 I N 4.036 124.735 120.570 0.215 0.000 2.437 379 I HA 0.494 4.666 4.170 0.002 0.000 0.298 379 I C -0.652 175.649 176.117 0.306 0.000 0.984 379 I CA -1.069 60.368 61.300 0.228 0.000 1.214 379 I CB 2.099 40.192 38.000 0.155 0.000 1.365 379 I HN 0.316 nan 8.210 nan 0.000 0.469 380 V N 5.635 125.767 119.914 0.364 0.000 2.376 380 V HA 0.722 4.843 4.120 0.002 0.000 0.287 380 V C -0.092 176.240 176.094 0.397 0.000 1.015 380 V CA -0.344 62.223 62.300 0.445 0.000 0.834 380 V CB 1.153 33.298 31.823 0.535 0.000 1.001 380 V HN 0.831 nan 8.190 nan 0.000 0.428 381 A N 3.560 126.483 122.820 0.172 0.000 2.469 381 A HA 1.083 5.405 4.320 0.002 0.000 0.299 381 A C 0.039 177.438 177.584 -0.308 0.000 1.098 381 A CA -0.045 51.876 52.037 -0.193 0.000 0.737 381 A CB 2.265 21.210 19.000 -0.092 0.000 1.312 381 A HN 1.380 nan 8.150 nan 0.000 0.414 382 G N -0.241 108.144 108.800 -0.691 0.000 2.341 382 G HA2 0.559 4.520 3.960 0.002 0.000 0.299 382 G HA3 0.559 4.520 3.960 0.002 0.000 0.299 382 G C -1.546 173.231 174.900 -0.206 0.000 1.274 382 G CA -0.593 44.336 45.100 -0.285 0.000 0.853 382 G HN 0.818 nan 8.290 nan 0.000 0.493 383 R N -0.932 119.542 120.500 -0.042 0.000 2.725 383 R HA 0.663 5.005 4.340 0.002 0.000 0.277 383 R C -1.565 174.714 176.300 -0.034 0.000 0.987 383 R CA -0.594 55.418 56.100 -0.147 0.000 0.901 383 R CB 2.404 32.422 30.300 -0.469 0.000 1.207 383 R HN 0.435 nan 8.270 nan 0.000 0.463 384 V N 4.724 124.623 119.914 -0.024 0.000 2.357 384 V HA 0.418 4.540 4.120 0.002 0.000 0.284 384 V C 0.024 176.088 176.094 -0.050 0.000 1.018 384 V CA -0.577 61.717 62.300 -0.011 0.000 0.841 384 V CB 1.164 33.016 31.823 0.048 0.000 0.991 384 V HN 0.578 nan 8.190 nan 0.000 0.437 385 V N 1.325 121.209 119.914 -0.050 0.000 3.126 385 V HA 0.841 4.963 4.120 0.002 0.000 0.314 385 V C -0.539 175.554 176.094 -0.001 0.000 1.138 385 V CA -0.858 61.423 62.300 -0.032 0.000 1.034 385 V CB 2.231 34.024 31.823 -0.050 0.000 1.075 385 V HN 0.766 nan 8.190 nan 0.000 0.442 386 D N 0.558 120.976 120.400 0.030 0.000 2.466 386 D HA 0.252 4.894 4.640 0.002 0.000 0.262 386 D C 0.749 177.041 176.300 -0.013 0.000 1.177 386 D CA -0.327 53.703 54.000 0.049 0.000 1.035 386 D CB 1.016 41.893 40.800 0.128 0.000 1.105 386 D HN 0.634 nan 8.370 nan 0.000 0.551 387 Q N -1.273 118.471 119.800 -0.093 0.000 2.291 387 Q HA -0.119 4.223 4.340 0.002 0.000 0.205 387 Q C 1.049 176.886 176.000 -0.272 0.000 0.970 387 Q CA 1.009 56.676 55.803 -0.226 0.000 0.876 387 Q CB -0.272 28.270 28.738 -0.326 0.000 0.935 387 Q HN 0.517 nan 8.270 nan 0.000 0.455 388 Y N -0.540 119.747 120.300 -0.022 0.000 2.546 388 Y HA 0.104 4.655 4.550 0.003 0.000 0.287 388 Y C 1.690 177.574 175.900 -0.027 0.000 1.158 388 Y CA 0.740 58.825 58.100 -0.025 0.000 1.307 388 Y CB 0.264 38.709 38.460 -0.026 0.000 1.036 388 Y HN 0.218 nan 8.280 nan 0.000 0.532 389 G N 0.277 109.123 108.800 0.077 0.000 2.157 389 G HA2 -0.319 3.643 3.960 0.002 0.000 0.248 389 G HA3 -0.319 3.643 3.960 0.002 0.000 0.248 389 G C 0.362 175.282 174.900 0.033 0.000 0.979 389 G CA 0.116 45.236 45.100 0.034 0.000 0.650 389 G HN 0.349 nan 8.290 nan 0.000 0.529 390 K N 1.255 121.692 120.400 0.062 0.000 2.298 390 K HA 0.474 4.795 4.320 0.002 0.000 0.280 390 K C -2.242 174.366 176.600 0.012 0.000 1.032 390 K CA -1.747 54.562 56.287 0.038 0.000 0.958 390 K CB 0.925 33.462 32.500 0.062 0.000 0.978 390 K HN 0.039 nan 8.250 nan 0.000 0.472 391 P HA -0.039 nan 4.420 nan 0.000 0.269 391 P C -1.179 176.116 177.300 -0.009 0.000 1.215 391 P CA -0.353 62.719 63.100 -0.046 0.000 0.780 391 P CB 0.679 32.338 31.700 -0.068 0.000 0.898 392 V N 4.440 124.348 119.914 -0.010 0.000 2.289 392 V HA 0.284 4.405 4.120 0.002 0.000 0.272 392 V C -1.987 174.123 176.094 0.026 0.000 1.026 392 V CA -1.672 60.645 62.300 0.028 0.000 0.807 392 V CB 1.050 32.901 31.823 0.047 0.000 1.044 392 V HN 0.571 nan 8.190 nan 0.000 0.443 393 P HA 0.295 nan 4.420 nan 0.000 0.282 393 P C -0.178 177.145 177.300 0.038 0.000 1.249 393 P CA -0.213 62.903 63.100 0.025 0.000 0.806 393 P CB 0.681 32.392 31.700 0.019 0.000 0.984 394 N N -1.975 116.747 118.700 0.036 0.000 2.738 394 N HA -0.134 4.607 4.740 0.002 0.000 0.249 394 N C -0.468 175.096 175.510 0.089 0.000 1.047 394 N CA 0.835 53.912 53.050 0.045 0.000 0.707 394 N CB -1.618 36.885 38.487 0.028 0.000 0.937 394 N HN 0.467 nan 8.380 nan 0.000 0.545 395 T N 0.315 114.929 114.554 0.101 0.000 2.888 395 T HA 0.554 4.905 4.350 0.002 0.000 0.284 395 T C -0.614 174.186 174.700 0.166 0.000 1.017 395 T CA -0.693 61.496 62.100 0.148 0.000 1.022 395 T CB 1.134 70.072 68.868 0.116 0.000 1.013 395 T HN 0.211 nan 8.240 nan 0.000 0.465 396 L N 5.816 127.181 121.223 0.237 0.000 2.313 396 L HA 0.568 4.910 4.340 0.002 0.000 0.282 396 L C -0.966 175.983 176.870 0.132 0.000 1.092 396 L CA 0.093 55.038 54.840 0.175 0.000 0.831 396 L CB 0.515 42.615 42.059 0.068 0.000 1.159 396 L HN 0.373 nan 8.230 nan 0.000 0.442 397 V N 5.451 125.446 119.914 0.135 0.000 2.409 397 V HA 0.512 4.633 4.120 0.002 0.000 0.291 397 V C -0.241 175.987 176.094 0.222 0.000 1.020 397 V CA -0.691 61.710 62.300 0.168 0.000 0.848 397 V CB 1.411 33.308 31.823 0.122 0.000 0.990 397 V HN 0.778 nan 8.190 nan 0.000 0.430 398 E N 4.824 125.101 120.200 0.129 0.000 2.256 398 E HA 0.847 5.198 4.350 0.002 0.000 0.267 398 E C -0.816 175.689 176.600 -0.159 0.000 0.892 398 E CA -0.891 55.546 56.400 0.063 0.000 0.775 398 E CB 2.610 32.372 29.700 0.103 0.000 1.207 398 E HN 0.746 nan 8.360 nan 0.000 0.420 399 M N 0.111 119.529 119.600 -0.303 0.000 2.569 399 M HA 0.763 5.245 4.480 0.002 0.000 0.279 399 M C -1.940 174.309 176.300 -0.085 0.000 1.253 399 M CA -0.673 54.285 55.300 -0.570 0.000 0.867 399 M CB 1.466 33.194 32.600 -1.453 0.000 1.727 399 M HN 0.603 nan 8.290 nan 0.000 0.467 400 W N 0.457 121.596 121.300 -0.269 0.000 3.213 400 W HA 0.829 5.491 4.660 0.003 0.000 0.318 400 W C -2.014 174.496 176.519 -0.016 0.000 1.248 400 W CA -0.400 56.874 57.345 -0.118 0.000 1.187 400 W CB 0.815 30.239 29.460 -0.061 0.000 1.403 400 W HN 1.197 nan 8.180 nan 0.000 0.556 401 Q N 1.521 121.380 119.800 0.098 0.000 2.804 401 Q HA 0.732 5.074 4.340 0.002 0.000 0.302 401 Q C -1.311 174.513 176.000 -0.294 0.000 0.885 401 Q CA -1.121 54.610 55.803 -0.119 0.000 0.759 401 Q CB 1.290 29.931 28.738 -0.163 0.000 1.465 401 Q HN 1.005 nan 8.270 nan 0.000 0.432 402 A N 1.068 123.412 122.820 -0.792 0.000 2.249 402 A HA 0.556 4.877 4.320 0.002 0.000 0.281 402 A C -0.085 177.302 177.584 -0.329 0.000 1.127 402 A CA 0.113 51.650 52.037 -0.832 0.000 0.833 402 A CB -0.101 18.312 19.000 -0.979 0.000 1.140 402 A HN 0.835 nan 8.150 nan 0.000 0.502 403 N N -0.960 117.574 118.700 -0.277 0.000 2.431 403 N HA 0.394 5.136 4.740 0.002 0.000 0.289 403 N C 0.901 176.185 175.510 -0.377 0.000 1.277 403 N CA 0.262 53.035 53.050 -0.461 0.000 0.972 403 N CB -0.072 38.231 38.487 -0.306 0.000 1.143 403 N HN 0.609 nan 8.380 nan 0.000 0.578 404 A N -1.479 121.111 122.820 -0.383 0.000 2.024 404 A HA 0.051 4.372 4.320 0.002 0.000 0.220 404 A C 1.757 179.261 177.584 -0.135 0.000 1.164 404 A CA 1.676 53.557 52.037 -0.261 0.000 0.643 404 A CB -1.428 17.428 19.000 -0.240 0.000 0.806 404 A HN 0.816 nan 8.150 nan 0.000 0.451 405 G N -2.488 106.266 108.800 -0.076 0.000 3.126 405 G HA2 0.398 4.359 3.960 0.002 0.000 0.224 405 G HA3 0.398 4.359 3.960 0.002 0.000 0.224 405 G C 1.027 176.040 174.900 0.188 0.000 1.142 405 G CA 0.442 45.566 45.100 0.041 0.000 0.759 405 G HN 1.579 nan 8.290 nan 0.000 0.550 406 G N -0.240 108.628 108.800 0.113 0.000 2.136 406 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 406 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 406 G C 0.297 175.431 174.900 0.390 0.000 0.989 406 G CA 0.288 45.528 45.100 0.232 0.000 0.682 406 G HN 0.728 nan 8.290 nan 0.000 0.522 407 R N -0.169 120.470 120.500 0.232 0.000 2.346 407 R HA 0.683 5.024 4.340 0.002 0.000 0.311 407 R C -0.418 175.946 176.300 0.105 0.000 0.983 407 R CA -0.881 55.396 56.100 0.296 0.000 0.880 407 R CB 0.310 30.730 30.300 0.199 0.000 1.100 407 R HN 0.149 nan 8.270 nan 0.000 0.453 408 Y N 2.222 122.604 120.300 0.137 0.000 2.320 408 Y HA 0.349 4.901 4.550 0.002 0.000 0.324 408 Y C 0.829 176.790 175.900 0.102 0.000 1.190 408 Y CA -0.386 57.765 58.100 0.085 0.000 1.215 408 Y CB 1.262 39.735 38.460 0.021 0.000 1.221 408 Y HN 0.405 nan 8.280 nan 0.000 0.486 409 R N 3.602 124.235 120.500 0.222 0.000 3.657 409 R HA 0.124 4.466 4.340 0.002 0.000 0.220 409 R C -1.309 175.074 176.300 0.138 0.000 1.548 409 R CA 0.059 56.219 56.100 0.099 0.000 1.465 409 R CB -0.547 29.712 30.300 -0.069 0.000 1.330 409 R HN 0.665 nan 8.270 nan 0.000 0.707 410 H N 1.568 120.688 119.070 0.083 0.000 2.954 410 H HA 0.137 4.695 4.556 0.003 0.000 0.361 410 H C -0.020 175.336 175.328 0.048 0.000 1.122 410 H CA -0.586 55.486 56.048 0.040 0.000 1.217 410 H CB 1.502 31.267 29.762 0.004 0.000 1.776 410 H HN 0.279 nan 8.280 nan 0.000 0.533 411 K N 2.466 122.925 120.400 0.098 0.000 2.034 411 K HA -0.195 4.127 4.320 0.002 0.000 0.214 411 K C 1.296 178.058 176.600 0.270 0.000 1.051 411 K CA 2.221 58.597 56.287 0.149 0.000 0.931 411 K CB -0.079 32.446 32.500 0.041 0.000 0.715 411 K HN 0.554 nan 8.250 nan 0.000 0.446 412 N N 0.852 119.836 118.700 0.473 0.000 2.519 412 N HA -0.117 4.625 4.740 0.002 0.000 0.186 412 N C -0.104 175.481 175.510 0.126 0.000 1.062 412 N CA 0.191 53.352 53.050 0.185 0.000 0.910 412 N CB -0.056 38.446 38.487 0.025 0.000 0.958 412 N HN 0.186 nan 8.380 nan 0.000 0.445 413 D N 0.675 121.190 120.400 0.191 0.000 2.365 413 D HA 0.111 4.752 4.640 0.002 0.000 0.237 413 D C 0.305 176.744 176.300 0.231 0.000 1.190 413 D CA -0.260 53.879 54.000 0.231 0.000 0.867 413 D CB 0.519 41.496 40.800 0.294 0.000 1.050 413 D HN -0.122 nan 8.370 nan 0.000 0.491 414 R N 3.124 123.756 120.500 0.220 0.000 2.468 414 R HA 0.039 4.380 4.340 0.002 0.000 0.280 414 R C -0.157 176.262 176.300 0.199 0.000 0.963 414 R CA -0.557 55.645 56.100 0.170 0.000 1.083 414 R CB -0.784 29.587 30.300 0.118 0.000 1.200 414 R HN 0.471 nan 8.270 nan 0.000 0.541 415 Y N 2.449 122.820 120.300 0.119 0.000 2.702 415 Y HA -0.114 4.438 4.550 0.003 0.000 0.336 415 Y C 1.687 177.627 175.900 0.065 0.000 1.235 415 Y CA -0.344 57.790 58.100 0.057 0.000 1.492 415 Y CB 0.775 39.272 38.460 0.062 0.000 1.308 415 Y HN 0.062 nan 8.280 nan 0.000 0.589 416 L N 3.713 124.716 121.223 -0.367 0.000 2.456 416 L HA 0.206 4.547 4.340 0.002 0.000 0.224 416 L C 0.678 177.264 176.870 -0.473 0.000 1.148 416 L CA 0.896 55.525 54.840 -0.351 0.000 0.825 416 L CB -0.972 40.976 42.059 -0.184 0.000 0.937 416 L HN 0.659 nan 8.230 nan 0.000 0.450 417 A N 2.158 124.445 122.820 -0.888 0.000 2.425 417 A HA 0.511 4.832 4.320 0.002 0.000 0.249 417 A C -2.174 175.301 177.584 -0.182 0.000 1.084 417 A CA -1.123 50.645 52.037 -0.448 0.000 0.781 417 A CB -0.443 18.349 19.000 -0.347 0.000 1.019 417 A HN 0.274 nan 8.150 nan 0.000 0.490 418 P HA 0.326 nan 4.420 nan 0.000 0.276 418 P C -0.440 176.856 177.300 -0.006 0.000 1.252 418 P CA -0.316 62.761 63.100 -0.038 0.000 0.802 418 P CB 0.603 32.284 31.700 -0.030 0.000 1.035 419 L N 0.976 122.209 121.223 0.016 0.000 2.453 419 L HA 0.242 4.584 4.340 0.002 0.000 0.261 419 L C 0.948 177.831 176.870 0.023 0.000 1.179 419 L CA -0.008 54.849 54.840 0.028 0.000 0.813 419 L CB 0.164 42.246 42.059 0.039 0.000 1.110 419 L HN 0.364 nan 8.230 nan 0.000 0.466 420 D N 2.471 122.888 120.400 0.028 0.000 2.392 420 D HA 0.212 4.853 4.640 0.002 0.000 0.228 420 D C -1.718 174.632 176.300 0.083 0.000 1.074 420 D CA -2.102 51.925 54.000 0.045 0.000 0.838 420 D CB 1.818 42.634 40.800 0.027 0.000 1.067 420 D HN 0.133 nan 8.370 nan 0.000 0.511 421 P HA -0.151 nan 4.420 nan 0.000 0.217 421 P C 0.095 177.575 177.300 0.301 0.000 1.148 421 P CA 1.220 64.431 63.100 0.184 0.000 0.834 421 P CB 0.242 32.016 31.700 0.124 0.000 0.783 422 N N -2.325 116.519 118.700 0.239 0.000 2.251 422 N HA 0.157 4.899 4.740 0.002 0.000 0.217 422 N C -0.463 175.241 175.510 0.322 0.000 1.124 422 N CA -0.272 52.959 53.050 0.301 0.000 0.843 422 N CB -0.057 38.537 38.487 0.178 0.000 1.024 422 N HN 0.089 nan 8.380 nan 0.000 0.501 423 F N -0.482 119.436 119.950 -0.054 0.000 2.518 423 F HA 0.566 5.094 4.527 0.002 0.000 0.323 423 F C 0.925 176.287 175.800 -0.730 0.000 1.129 423 F CA -0.920 56.940 58.000 -0.234 0.000 0.920 423 F CB 1.437 40.344 39.000 -0.155 0.000 1.160 423 F HN -0.094 nan 8.300 nan 0.000 0.440 424 G N 1.901 109.956 108.800 -1.243 0.000 2.599 424 G HA2 0.367 4.329 3.960 0.002 0.000 0.210 424 G HA3 0.367 4.329 3.960 0.002 0.000 0.210 424 G C 0.959 175.355 174.900 -0.840 0.000 1.177 424 G CA 0.283 44.730 45.100 -1.087 0.000 0.835 424 G HN 1.721 nan 8.290 nan 0.000 0.575 425 G N -1.442 106.679 108.800 -1.131 0.000 2.135 425 G HA2 -0.034 3.927 3.960 0.002 0.000 0.183 425 G HA3 -0.034 3.927 3.960 0.002 0.000 0.183 425 G C -0.207 174.574 174.900 -0.197 0.000 1.004 425 G CA 0.026 44.746 45.100 -0.634 0.000 0.677 425 G HN 0.981 nan 8.290 nan 0.000 0.512 426 V N -0.495 119.304 119.914 -0.192 0.000 2.823 426 V HA 0.996 5.118 4.120 0.002 0.000 0.312 426 V C 0.611 176.677 176.094 -0.047 0.000 1.072 426 V CA 0.008 62.277 62.300 -0.052 0.000 0.937 426 V CB 1.960 33.770 31.823 -0.022 0.000 1.013 426 V HN 1.214 nan 8.190 nan 0.000 0.430 427 G N 2.702 111.481 108.800 -0.035 0.000 2.692 427 G HA2 0.841 4.802 3.960 0.002 0.000 0.291 427 G HA3 0.841 4.802 3.960 0.002 0.000 0.291 427 G C -1.483 173.530 174.900 0.188 0.000 1.423 427 G CA -0.942 44.212 45.100 0.090 0.000 0.843 427 G HN 0.950 nan 8.290 nan 0.000 0.486 428 R N -1.824 118.951 120.500 0.457 0.000 2.643 428 R HA 0.776 5.118 4.340 0.002 0.000 0.269 428 R C -1.614 174.921 176.300 0.391 0.000 1.037 428 R CA -0.846 55.521 56.100 0.446 0.000 0.894 428 R CB 1.453 31.957 30.300 0.339 0.000 1.238 428 R HN 1.039 nan 8.270 nan 0.000 0.459 429 C N 2.820 122.228 119.300 0.179 0.000 3.006 429 C HA 0.570 5.032 4.460 0.002 0.000 0.359 429 C C -1.584 173.285 174.990 -0.201 0.000 1.103 429 C CA -0.759 58.146 59.018 -0.188 0.000 1.286 429 C CB 1.552 29.030 27.740 -0.437 0.000 1.694 429 C HN 0.920 nan 8.230 nan 0.000 0.511 430 L N 5.960 126.934 121.223 -0.414 0.000 2.264 430 L HA 0.596 4.937 4.340 0.002 0.000 0.289 430 L C 1.014 177.812 176.870 -0.120 0.000 1.044 430 L CA 0.655 55.351 54.840 -0.240 0.000 0.807 430 L CB 1.547 43.363 42.059 -0.406 0.000 1.192 430 L HN 0.941 nan 8.230 nan 0.000 0.425 431 T N 0.758 115.310 114.554 -0.003 0.000 2.906 431 T HA 0.230 4.581 4.350 0.002 0.000 0.320 431 T C 0.193 174.902 174.700 0.016 0.000 1.088 431 T CA -0.369 61.760 62.100 0.048 0.000 1.120 431 T CB 0.334 69.255 68.868 0.089 0.000 1.000 431 T HN 0.709 nan 8.240 nan 0.000 0.550 432 D N 1.274 121.697 120.400 0.038 0.000 2.425 432 D HA 0.229 4.870 4.640 0.002 0.000 0.274 432 D C 1.526 177.849 176.300 0.040 0.000 1.242 432 D CA -0.636 53.384 54.000 0.033 0.000 1.060 432 D CB -0.289 40.541 40.800 0.050 0.000 1.112 432 D HN 0.379 nan 8.370 nan 0.000 0.561 433 S N -1.286 114.440 115.700 0.042 0.000 2.387 433 S HA -0.163 4.309 4.470 0.002 0.000 0.230 433 S C 1.082 175.705 174.600 0.038 0.000 1.035 433 S CA 1.340 59.562 58.200 0.037 0.000 1.014 433 S CB -0.400 62.824 63.200 0.039 0.000 0.836 433 S HN 0.478 nan 8.310 nan 0.000 0.466 434 D N -0.383 120.060 120.400 0.072 0.000 2.328 434 D HA 0.208 4.850 4.640 0.002 0.000 0.221 434 D C 1.220 177.424 176.300 -0.159 0.000 1.072 434 D CA 0.561 54.585 54.000 0.040 0.000 0.850 434 D CB 0.348 41.293 40.800 0.242 0.000 0.922 434 D HN 0.506 nan 8.370 nan 0.000 0.516 435 G N 0.978 109.719 108.800 -0.098 0.000 2.148 435 G HA2 -0.299 3.663 3.960 0.002 0.000 0.254 435 G HA3 -0.299 3.663 3.960 0.002 0.000 0.254 435 G C -0.030 174.762 174.900 -0.181 0.000 0.981 435 G CA -0.075 44.942 45.100 -0.139 0.000 0.670 435 G HN 0.286 nan 8.290 nan 0.000 0.528 436 Y N 0.027 120.343 120.300 0.027 0.000 2.309 436 Y HA 0.584 5.136 4.550 0.002 0.000 0.327 436 Y C 0.661 176.580 175.900 0.033 0.000 1.172 436 Y CA -0.160 57.933 58.100 -0.012 0.000 1.280 436 Y CB 0.675 39.096 38.460 -0.065 0.000 1.234 436 Y HN 0.464 nan 8.280 nan 0.000 0.512 437 Y N -0.990 119.390 120.300 0.132 0.000 2.615 437 Y HA 0.834 5.386 4.550 0.002 0.000 0.341 437 Y C -1.044 174.840 175.900 -0.026 0.000 1.089 437 Y CA -1.456 56.632 58.100 -0.020 0.000 1.049 437 Y CB 1.767 40.220 38.460 -0.011 0.000 1.296 437 Y HN 0.514 nan 8.280 nan 0.000 0.470 438 S N 1.172 116.828 115.700 -0.074 0.000 2.558 438 S HA 0.784 5.256 4.470 0.002 0.000 0.277 438 S C -2.013 172.442 174.600 -0.242 0.000 1.143 438 S CA -0.787 57.366 58.200 -0.079 0.000 0.865 438 S CB 1.007 64.182 63.200 -0.040 0.000 1.102 438 S HN 0.672 nan 8.310 nan 0.000 0.454 439 F N 0.853 121.011 119.950 0.347 0.000 2.588 439 F HA 0.729 5.257 4.527 0.002 0.000 0.314 439 F C 0.252 176.174 175.800 0.204 0.000 1.069 439 F CA -0.748 57.420 58.000 0.280 0.000 0.931 439 F CB 2.112 41.256 39.000 0.240 0.000 1.260 439 F HN 0.762 nan 8.300 nan 0.000 0.465 440 R N 1.332 122.036 120.500 0.339 0.000 2.480 440 R HA 0.748 5.090 4.340 0.002 0.000 0.306 440 R C -1.177 175.247 176.300 0.207 0.000 0.958 440 R CA 0.029 56.259 56.100 0.217 0.000 0.861 440 R CB 2.026 32.405 30.300 0.132 0.000 1.171 440 R HN 0.909 nan 8.270 nan 0.000 0.445 441 T N 2.873 117.543 114.554 0.194 0.000 2.630 441 T HA 0.492 4.844 4.350 0.002 0.000 0.300 441 T C -1.469 173.300 174.700 0.115 0.000 1.261 441 T CA -0.535 61.682 62.100 0.196 0.000 1.060 441 T CB 0.696 69.685 68.868 0.202 0.000 1.670 441 T HN 0.544 nan 8.240 nan 0.000 0.473 442 I N -0.052 120.542 120.570 0.039 0.000 2.693 442 I HA 0.714 4.885 4.170 0.002 0.000 0.303 442 I C -0.342 175.665 176.117 -0.183 0.000 1.025 442 I CA -1.040 60.189 61.300 -0.119 0.000 1.086 442 I CB 1.477 39.324 38.000 -0.255 0.000 1.268 442 I HN 0.570 nan 8.210 nan 0.000 0.440 443 K N 5.312 125.576 120.400 -0.226 0.000 2.379 443 K HA 0.388 4.710 4.320 0.002 0.000 0.284 443 K C -2.289 174.081 176.600 -0.384 0.000 1.044 443 K CA -1.470 54.591 56.287 -0.376 0.000 0.974 443 K CB 0.519 32.709 32.500 -0.516 0.000 0.962 443 K HN 0.510 nan 8.250 nan 0.000 0.474 444 P HA 0.075 nan 4.420 nan 0.000 0.272 444 P C -0.309 176.830 177.300 -0.268 0.000 1.230 444 P CA -0.347 62.558 63.100 -0.324 0.000 0.788 444 P CB 0.885 32.397 31.700 -0.313 0.000 0.949 445 G N 1.182 109.878 108.800 -0.174 0.000 2.437 445 G HA2 0.556 4.517 3.960 0.002 0.000 0.319 445 G HA3 0.556 4.517 3.960 0.002 0.000 0.319 445 G C -2.736 172.199 174.900 0.058 0.000 1.158 445 G CA -1.636 43.432 45.100 -0.053 0.000 0.899 445 G HN 0.290 nan 8.290 nan 0.000 0.502 446 P HA 0.206 nan 4.420 nan 0.000 0.272 446 P C -1.368 176.179 177.300 0.412 0.000 1.230 446 P CA -0.039 63.235 63.100 0.289 0.000 0.788 446 P CB 0.478 32.343 31.700 0.275 0.000 0.949 447 Y N 2.246 122.697 120.300 0.252 0.000 2.421 447 Y HA 0.453 5.004 4.550 0.002 0.000 0.339 447 Y C -2.772 173.038 175.900 -0.150 0.000 0.996 447 Y CA -2.708 55.389 58.100 -0.005 0.000 1.046 447 Y CB 1.948 40.471 38.460 0.105 0.000 1.226 447 Y HN 0.276 nan 8.280 nan 0.000 0.445 448 P HA 0.161 nan 4.420 nan 0.000 0.275 448 P C -1.243 175.597 177.300 -0.767 0.000 1.228 448 P CA 0.232 62.513 63.100 -1.364 0.000 0.786 448 P CB 0.872 31.458 31.700 -1.856 0.000 0.927 449 W N 2.244 123.162 121.300 -0.637 0.000 3.167 449 W HA 0.418 5.079 4.660 0.002 0.000 0.324 449 W C -1.108 175.284 176.519 -0.212 0.000 1.230 449 W CA -1.290 55.873 57.345 -0.304 0.000 1.184 449 W CB 0.593 30.044 29.460 -0.014 0.000 1.414 449 W HN 0.229 nan 8.180 nan 0.000 0.551 450 R N 3.143 123.541 120.500 -0.171 0.000 2.893 450 R HA 0.090 4.431 4.340 0.002 0.000 0.243 450 R C -0.092 175.954 176.300 -0.423 0.000 1.481 450 R CA 0.149 56.080 56.100 -0.280 0.000 1.250 450 R CB 0.049 30.272 30.300 -0.128 0.000 1.213 450 R HN 0.525 nan 8.270 nan 0.000 0.609 451 N N 0.744 119.006 118.700 -0.730 0.000 2.690 451 N HA 0.145 4.886 4.740 0.002 0.000 0.187 451 N C 0.521 175.785 175.510 -0.409 0.000 1.295 451 N CA 0.250 52.868 53.050 -0.719 0.000 1.100 451 N CB 0.221 37.875 38.487 -1.387 0.000 1.336 451 N HN 0.351 nan 8.380 nan 0.000 0.458 452 G N -0.414 108.153 108.800 -0.388 0.000 2.580 452 G HA2 0.321 4.282 3.960 0.002 0.000 0.278 452 G HA3 0.321 4.282 3.960 0.002 0.000 0.278 452 G C -1.821 172.946 174.900 -0.223 0.000 1.212 452 G CA -0.796 44.172 45.100 -0.220 0.000 0.939 452 G HN 0.332 nan 8.290 nan 0.000 0.513 453 P HA -0.029 nan 4.420 nan 0.000 0.225 453 P C 0.530 177.769 177.300 -0.103 0.000 1.148 453 P CA 1.077 64.109 63.100 -0.113 0.000 0.779 453 P CB 0.375 32.037 31.700 -0.062 0.000 0.780 454 N N -0.465 118.185 118.700 -0.082 0.000 2.622 454 N HA 0.058 4.800 4.740 0.002 0.000 0.293 454 N C -1.378 174.170 175.510 0.064 0.000 1.788 454 N CA -0.173 52.887 53.050 0.016 0.000 0.860 454 N CB -0.202 38.357 38.487 0.120 0.000 1.388 454 N HN -0.266 nan 8.380 nan 0.000 0.496 455 D N 0.280 120.587 120.400 -0.155 0.000 2.264 455 D HA 0.297 4.939 4.640 0.002 0.000 0.250 455 D C -0.582 175.689 176.300 -0.049 0.000 1.113 455 D CA 0.348 54.297 54.000 -0.085 0.000 0.871 455 D CB 0.594 41.165 40.800 -0.382 0.000 1.167 455 D HN 0.217 nan 8.370 nan 0.000 0.447 456 W N 2.176 123.612 121.300 0.226 0.000 2.781 456 W HA 0.311 4.973 4.660 0.002 0.000 0.333 456 W C 0.228 176.915 176.519 0.281 0.000 1.047 456 W CA -0.914 56.584 57.345 0.255 0.000 1.236 456 W CB 1.126 30.650 29.460 0.107 0.000 1.394 456 W HN -0.102 nan 8.180 nan 0.000 0.466 457 R N 3.101 123.858 120.500 0.428 0.000 2.491 457 R HA 0.279 4.621 4.340 0.002 0.000 0.283 457 R C -2.221 174.260 176.300 0.303 0.000 1.072 457 R CA -1.928 54.288 56.100 0.194 0.000 1.048 457 R CB -0.096 30.217 30.300 0.022 0.000 0.983 457 R HN 0.119 nan 8.270 nan 0.000 0.450 458 P HA 0.049 nan 4.420 nan 0.000 0.272 458 P C -0.633 176.897 177.300 0.383 0.000 1.230 458 P CA -0.331 62.924 63.100 0.258 0.000 0.788 458 P CB 0.451 32.272 31.700 0.201 0.000 0.949 459 A N 2.527 125.511 122.820 0.274 0.000 2.546 459 A HA 0.317 4.639 4.320 0.002 0.000 0.243 459 A C 0.414 178.200 177.584 0.337 0.000 1.063 459 A CA 0.575 52.721 52.037 0.182 0.000 0.757 459 A CB -0.809 18.183 19.000 -0.012 0.000 0.991 459 A HN 0.803 nan 8.150 nan 0.000 0.503 460 H N -0.148 118.951 119.070 0.049 0.000 3.037 460 H HA 0.641 5.198 4.556 0.002 0.000 0.355 460 H C -1.924 173.228 175.328 -0.294 0.000 1.263 460 H CA -1.238 54.663 56.048 -0.244 0.000 1.129 460 H CB 0.945 30.347 29.762 -0.601 0.000 1.861 460 H HN 0.442 nan 8.280 nan 0.000 0.546 461 I N 2.532 122.826 120.570 -0.461 0.000 2.436 461 I HA 0.175 4.347 4.170 0.002 0.000 0.289 461 I C 0.005 175.826 176.117 -0.493 0.000 1.010 461 I CA -0.666 60.378 61.300 -0.425 0.000 1.098 461 I CB 1.541 39.398 38.000 -0.238 0.000 1.266 461 I HN 0.441 nan 8.210 nan 0.000 0.434 462 H N 5.987 124.663 119.070 -0.657 0.000 2.683 462 H HA 0.318 4.876 4.556 0.003 0.000 0.339 462 H C -1.094 173.749 175.328 -0.809 0.000 1.081 462 H CA 0.430 55.919 56.048 -0.933 0.000 1.432 462 H CB 1.078 29.539 29.762 -2.169 0.000 1.462 462 H HN 0.292 nan 8.280 nan 0.000 0.557 463 F N 0.025 119.696 119.950 -0.465 0.000 2.563 463 F HA 0.462 4.991 4.527 0.003 0.000 0.316 463 F C 0.574 176.375 175.800 0.001 0.000 1.076 463 F CA -0.637 57.246 58.000 -0.195 0.000 0.921 463 F CB 2.437 41.389 39.000 -0.080 0.000 1.209 463 F HN 0.545 nan 8.300 nan 0.000 0.462 464 G N 2.611 111.579 108.800 0.280 0.000 2.643 464 G HA2 0.708 4.669 3.960 0.002 0.000 0.305 464 G HA3 0.708 4.669 3.960 0.002 0.000 0.305 464 G C -1.889 173.138 174.900 0.211 0.000 1.387 464 G CA -0.545 44.713 45.100 0.263 0.000 0.982 464 G HN 0.416 nan 8.290 nan 0.000 0.501 465 I N 1.531 122.207 120.570 0.177 0.000 2.499 465 I HA 0.257 4.428 4.170 0.002 0.000 0.288 465 I C 1.184 177.377 176.117 0.128 0.000 1.048 465 I CA -0.664 60.724 61.300 0.147 0.000 1.062 465 I CB 2.165 40.242 38.000 0.128 0.000 1.238 465 I HN 0.551 nan 8.210 nan 0.000 0.426 466 S N 3.998 119.786 115.700 0.146 0.000 2.329 466 S HA 0.364 4.835 4.470 0.002 0.000 0.215 466 S C 1.198 175.863 174.600 0.109 0.000 1.031 466 S CA 0.477 58.779 58.200 0.171 0.000 0.985 466 S CB -0.835 62.559 63.200 0.323 0.000 0.917 466 S HN 1.477 nan 8.310 nan 0.000 0.441 467 G N 1.931 110.797 108.800 0.110 0.000 2.741 467 G HA2 -0.134 3.828 3.960 0.002 0.000 0.222 467 G HA3 -0.134 3.828 3.960 0.002 0.000 0.222 467 G C -2.030 172.905 174.900 0.058 0.000 1.364 467 G CA -0.236 44.908 45.100 0.073 0.000 0.866 467 G HN 0.378 nan 8.290 nan 0.000 0.555 468 P HA 0.094 nan 4.420 nan 0.000 0.223 468 P C 0.918 178.212 177.300 -0.009 0.000 1.151 468 P CA 2.040 65.181 63.100 0.069 0.000 0.787 468 P CB 0.012 31.835 31.700 0.205 0.000 0.788 469 S N -1.358 114.252 115.700 -0.151 0.000 2.671 469 S HA 0.382 4.853 4.470 0.002 0.000 0.277 469 S C 1.035 175.523 174.600 -0.187 0.000 1.165 469 S CA -0.770 57.307 58.200 -0.205 0.000 0.822 469 S CB 0.476 63.449 63.200 -0.379 0.000 1.150 469 S HN 0.018 nan 8.310 nan 0.000 0.479 470 I N -1.335 119.154 120.570 -0.136 0.000 2.676 470 I HA 0.158 4.329 4.170 0.002 0.000 0.259 470 I C 1.990 178.029 176.117 -0.129 0.000 1.194 470 I CA 1.308 62.556 61.300 -0.087 0.000 1.473 470 I CB -0.832 37.143 38.000 -0.041 0.000 1.096 470 I HN 0.671 nan 8.210 nan 0.000 0.443 471 A N 2.069 124.746 122.820 -0.239 0.000 2.015 471 A HA -0.156 4.165 4.320 0.002 0.000 0.219 471 A C 2.403 179.828 177.584 -0.264 0.000 1.163 471 A CA 2.237 54.117 52.037 -0.262 0.000 0.646 471 A CB -1.073 17.711 19.000 -0.361 0.000 0.806 471 A HN 0.675 nan 8.150 nan 0.000 0.448 472 T N -2.605 111.755 114.554 -0.324 0.000 3.057 472 T HA 0.124 4.475 4.350 0.002 0.000 0.254 472 T C 0.873 175.540 174.700 -0.055 0.000 1.094 472 T CA 0.505 62.497 62.100 -0.179 0.000 1.088 472 T CB -0.355 68.403 68.868 -0.183 0.000 0.934 472 T HN 0.324 nan 8.240 nan 0.000 0.497 473 K N 1.686 122.059 120.400 -0.045 0.000 2.511 473 K HA 0.289 4.611 4.320 0.002 0.000 0.280 473 K C -0.793 175.828 176.600 0.034 0.000 1.008 473 K CA -0.239 56.060 56.287 0.020 0.000 1.050 473 K CB -0.065 32.455 32.500 0.034 0.000 0.889 473 K HN 0.370 nan 8.250 nan 0.000 0.484 474 L N 5.239 126.505 121.223 0.071 0.000 2.434 474 L HA 0.590 4.932 4.340 0.002 0.000 0.260 474 L C -1.546 175.400 176.870 0.127 0.000 0.983 474 L CA -0.592 54.301 54.840 0.089 0.000 0.820 474 L CB 1.705 43.825 42.059 0.102 0.000 1.361 474 L HN 0.776 nan 8.230 nan 0.000 0.410 475 I N 3.233 123.882 120.570 0.133 0.000 2.465 475 I HA 0.614 4.785 4.170 0.002 0.000 0.291 475 I C -0.291 175.911 176.117 0.143 0.000 1.014 475 I CA -0.255 61.147 61.300 0.169 0.000 1.093 475 I CB 2.109 40.232 38.000 0.205 0.000 1.267 475 I HN 0.705 nan 8.210 nan 0.000 0.431 476 T N 4.625 119.256 114.554 0.128 0.000 2.626 476 T HA 0.472 4.824 4.350 0.002 0.000 0.299 476 T C -1.825 172.841 174.700 -0.057 0.000 1.181 476 T CA -0.438 61.700 62.100 0.063 0.000 1.053 476 T CB 1.976 70.907 68.868 0.105 0.000 1.566 476 T HN 0.617 nan 8.240 nan 0.000 0.486 477 Q N 0.830 120.511 119.800 -0.198 0.000 2.389 477 Q HA 0.603 4.945 4.340 0.002 0.000 0.277 477 Q C -1.408 174.159 176.000 -0.722 0.000 1.082 477 Q CA -0.795 54.701 55.803 -0.511 0.000 0.810 477 Q CB 3.064 31.358 28.738 -0.740 0.000 1.374 477 Q HN 0.663 nan 8.270 nan 0.000 0.422 478 L N 1.583 122.242 121.223 -0.939 0.000 2.309 478 L HA 0.579 4.920 4.340 0.002 0.000 0.282 478 L C -1.665 174.502 176.870 -1.172 0.000 1.036 478 L CA -0.512 53.584 54.840 -1.240 0.000 0.806 478 L CB 0.714 41.879 42.059 -1.489 0.000 1.220 478 L HN 0.607 nan 8.230 nan 0.000 0.429 479 Y N 3.078 123.036 120.300 -0.569 0.000 2.587 479 Y HA 0.554 5.105 4.550 0.003 0.000 0.337 479 Y C -0.717 174.859 175.900 -0.540 0.000 1.065 479 Y CA -0.543 57.330 58.100 -0.378 0.000 1.126 479 Y CB 1.587 39.950 38.460 -0.161 0.000 1.279 479 Y HN 0.364 nan 8.280 nan 0.000 0.489 480 F N 0.236 120.189 119.950 0.004 0.000 2.443 480 F HA 0.272 4.801 4.527 0.002 0.000 0.335 480 F C 0.320 176.150 175.800 0.050 0.000 1.104 480 F CA -1.354 56.594 58.000 -0.085 0.000 1.013 480 F CB 1.258 40.098 39.000 -0.268 0.000 1.136 480 F HN 0.457 nan 8.300 nan 0.000 0.470 481 E N 1.888 122.268 120.200 0.301 0.000 2.608 481 E HA 0.217 4.569 4.350 0.002 0.000 0.259 481 E C 1.192 177.911 176.600 0.198 0.000 0.951 481 E CA 1.009 57.552 56.400 0.239 0.000 0.945 481 E CB 0.154 30.011 29.700 0.261 0.000 0.916 481 E HN 0.945 nan 8.360 nan 0.000 0.477 482 G N 3.872 112.747 108.800 0.125 0.000 2.184 482 G HA2 -0.311 3.650 3.960 0.002 0.000 0.264 482 G HA3 -0.311 3.650 3.960 0.002 0.000 0.264 482 G C 0.073 175.016 174.900 0.071 0.000 0.975 482 G CA 0.197 45.349 45.100 0.087 0.000 0.642 482 G HN 0.780 nan 8.290 nan 0.000 0.536 483 D N 1.324 121.779 120.400 0.091 0.000 2.434 483 D HA 0.244 4.886 4.640 0.002 0.000 0.252 483 D C 0.020 176.338 176.300 0.030 0.000 1.185 483 D CA -1.116 52.925 54.000 0.068 0.000 0.886 483 D CB 1.216 42.086 40.800 0.117 0.000 1.148 483 D HN 0.223 nan 8.370 nan 0.000 0.483 484 P HA -0.080 nan 4.420 nan 0.000 0.226 484 P C 1.654 178.949 177.300 -0.009 0.000 1.153 484 P CA 0.563 63.660 63.100 -0.006 0.000 0.777 484 P CB 0.321 32.011 31.700 -0.016 0.000 0.794 485 L N -1.186 120.039 121.223 0.003 0.000 2.313 485 L HA -0.046 4.296 4.340 0.002 0.000 0.214 485 L C 2.541 179.401 176.870 -0.016 0.000 1.119 485 L CA 0.514 55.364 54.840 0.018 0.000 0.809 485 L CB -0.683 41.415 42.059 0.064 0.000 0.933 485 L HN -0.136 nan 8.230 nan 0.000 0.449 486 I N 0.942 121.480 120.570 -0.053 0.000 2.091 486 I HA -0.280 3.891 4.170 0.002 0.000 0.240 486 I C -0.218 175.809 176.117 -0.150 0.000 1.046 486 I CA 1.829 63.036 61.300 -0.155 0.000 1.306 486 I CB -1.635 36.265 38.000 -0.166 0.000 1.018 486 I HN 0.263 nan 8.210 nan 0.000 0.404 487 P HA -0.118 nan 4.420 nan 0.000 0.230 487 P C 1.288 178.560 177.300 -0.046 0.000 1.158 487 P CA 1.510 64.567 63.100 -0.071 0.000 0.769 487 P CB -0.040 31.632 31.700 -0.046 0.000 0.807 488 M N -1.675 117.910 119.600 -0.025 0.000 2.428 488 M HA 0.120 4.602 4.480 0.002 0.000 0.239 488 M C 0.899 177.219 176.300 0.033 0.000 1.121 488 M CA -0.077 55.229 55.300 0.010 0.000 1.019 488 M CB -0.159 32.462 32.600 0.034 0.000 1.485 488 M HN -0.109 nan 8.290 nan 0.000 0.484 489 C N 3.219 122.518 119.300 -0.002 0.000 2.394 489 C HA 0.299 4.760 4.460 0.002 0.000 0.362 489 C C -1.146 173.851 174.990 0.011 0.000 1.268 489 C CA -1.546 57.489 59.018 0.028 0.000 1.828 489 C CB 0.551 28.267 27.740 -0.040 0.000 2.442 489 C HN 0.251 nan 8.230 nan 0.000 0.549 490 P HA -0.093 nan 4.420 nan 0.000 0.218 490 P C 1.378 178.683 177.300 0.008 0.000 1.148 490 P CA 1.574 64.733 63.100 0.098 0.000 0.822 490 P CB 0.064 31.881 31.700 0.194 0.000 0.784 491 I N -1.503 118.999 120.570 -0.114 0.000 2.286 491 I HA -0.170 4.001 4.170 0.002 0.000 0.245 491 I C 2.176 178.172 176.117 -0.202 0.000 1.104 491 I CA 1.103 62.208 61.300 -0.325 0.000 1.397 491 I CB -0.620 37.050 38.000 -0.550 0.000 1.072 491 I HN -0.179 nan 8.210 nan 0.000 0.417 492 V N 1.038 120.824 119.914 -0.213 0.000 2.295 492 V HA -0.272 3.849 4.120 0.002 0.000 0.246 492 V C 2.137 178.136 176.094 -0.158 0.000 1.049 492 V CA 1.792 63.940 62.300 -0.253 0.000 1.024 492 V CB -0.646 30.937 31.823 -0.401 0.000 0.648 492 V HN 0.386 nan 8.190 nan 0.000 0.447 493 K N 1.006 121.339 120.400 -0.111 0.000 2.585 493 K HA -0.090 4.231 4.320 0.002 0.000 0.194 493 K C 2.051 178.629 176.600 -0.035 0.000 1.037 493 K CA 1.191 57.438 56.287 -0.065 0.000 0.964 493 K CB -0.265 32.214 32.500 -0.035 0.000 0.787 493 K HN 0.672 nan 8.250 nan 0.000 0.488 494 S N 0.518 116.198 115.700 -0.032 0.000 2.481 494 S HA -0.022 4.449 4.470 0.002 0.000 0.231 494 S C 0.839 175.427 174.600 -0.020 0.000 0.996 494 S CA 0.219 58.427 58.200 0.014 0.000 0.942 494 S CB -0.298 62.933 63.200 0.052 0.000 0.768 494 S HN 0.144 nan 8.310 nan 0.000 0.520 495 I N 2.126 122.652 120.570 -0.074 0.000 2.322 495 I HA 0.314 4.485 4.170 0.002 0.000 0.292 495 I C 1.408 177.448 176.117 -0.129 0.000 1.060 495 I CA -0.375 60.845 61.300 -0.133 0.000 1.309 495 I CB 1.147 39.020 38.000 -0.211 0.000 1.415 495 I HN 0.204 nan 8.210 nan 0.000 0.492 496 A N 5.316 128.074 122.820 -0.104 0.000 1.969 496 A HA -0.162 4.160 4.320 0.002 0.000 0.218 496 A C 1.142 178.669 177.584 -0.096 0.000 1.169 496 A CA 1.036 53.029 52.037 -0.073 0.000 0.635 496 A CB -0.412 18.570 19.000 -0.031 0.000 0.810 496 A HN 0.805 nan 8.150 nan 0.000 0.445 497 N N 0.127 118.728 118.700 -0.165 0.000 2.426 497 N HA 0.253 4.994 4.740 0.002 0.000 0.257 497 N C -1.922 173.456 175.510 -0.221 0.000 1.002 497 N CA -1.897 51.052 53.050 -0.169 0.000 0.942 497 N CB 1.511 39.903 38.487 -0.159 0.000 1.112 497 N HN -0.034 nan 8.380 nan 0.000 0.499 498 P HA -0.149 nan 4.420 nan 0.000 0.221 498 P C 0.237 177.476 177.300 -0.101 0.000 1.145 498 P CA 1.288 64.325 63.100 -0.105 0.000 0.795 498 P CB 0.329 31.996 31.700 -0.056 0.000 0.775 499 E N -0.058 120.094 120.200 -0.080 0.000 2.152 499 E HA -0.041 4.310 4.350 0.002 0.000 0.192 499 E C 2.263 178.810 176.600 -0.088 0.000 0.983 499 E CA 1.063 57.474 56.400 0.019 0.000 0.818 499 E CB -0.549 29.281 29.700 0.216 0.000 0.758 499 E HN 0.176 nan 8.360 nan 0.000 0.467 500 A N 0.674 123.147 122.820 -0.578 0.000 1.930 500 A HA -0.130 4.192 4.320 0.002 0.000 0.217 500 A C 2.434 179.789 177.584 -0.382 0.000 1.175 500 A CA 0.994 52.450 52.037 -0.968 0.000 0.627 500 A CB -0.601 17.341 19.000 -1.762 0.000 0.815 500 A HN 0.126 nan 8.150 nan 0.000 0.443 501 V N 0.265 120.012 119.914 -0.279 0.000 2.332 501 V HA -0.294 3.827 4.120 0.002 0.000 0.248 501 V C 2.699 178.755 176.094 -0.062 0.000 1.055 501 V CA 2.071 64.276 62.300 -0.158 0.000 1.038 501 V CB -0.777 30.950 31.823 -0.159 0.000 0.651 501 V HN 0.555 nan 8.190 nan 0.000 0.450 502 Q N -0.326 119.451 119.800 -0.039 0.000 2.197 502 Q HA -0.274 4.067 4.340 0.002 0.000 0.207 502 Q C 2.217 178.256 176.000 0.066 0.000 0.984 502 Q CA 1.616 57.433 55.803 0.023 0.000 0.869 502 Q CB -0.393 28.368 28.738 0.038 0.000 0.906 502 Q HN 0.688 nan 8.270 nan 0.000 0.426 503 Q N -0.243 119.601 119.800 0.074 0.000 2.364 503 Q HA -0.008 4.333 4.340 0.002 0.000 0.207 503 Q C 1.665 177.768 176.000 0.172 0.000 0.970 503 Q CA 0.412 56.282 55.803 0.110 0.000 0.888 503 Q CB 0.183 29.005 28.738 0.139 0.000 0.951 503 Q HN 0.366 nan 8.270 nan 0.000 0.469 504 L N 0.179 121.506 121.223 0.174 0.000 2.567 504 L HA 0.188 4.529 4.340 0.002 0.000 0.225 504 L C 0.437 177.420 176.870 0.188 0.000 1.119 504 L CA -0.056 54.934 54.840 0.250 0.000 0.871 504 L CB 0.313 42.506 42.059 0.224 0.000 1.036 504 L HN 0.108 nan 8.230 nan 0.000 0.459 505 I N 0.921 121.589 120.570 0.164 0.000 2.325 505 I HA 0.239 4.411 4.170 0.002 0.000 0.291 505 I C 0.625 176.817 176.117 0.124 0.000 1.019 505 I CA -0.311 61.051 61.300 0.102 0.000 1.302 505 I CB 1.303 39.359 38.000 0.093 0.000 1.401 505 I HN -0.043 nan 8.210 nan 0.000 0.485 506 A N 7.980 130.795 122.820 -0.008 0.000 2.363 506 A HA 0.475 4.796 4.320 0.002 0.000 0.270 506 A C -0.134 177.618 177.584 0.280 0.000 1.121 506 A CA -0.590 51.511 52.037 0.107 0.000 0.800 506 A CB 0.391 19.346 19.000 -0.075 0.000 1.052 506 A HN 0.594 nan 8.150 nan 0.000 0.493 507 K N 1.781 122.349 120.400 0.280 0.000 2.123 507 K HA 0.370 4.691 4.320 0.002 0.000 0.259 507 K C -0.659 175.971 176.600 0.051 0.000 0.960 507 K CA -0.920 55.488 56.287 0.201 0.000 0.872 507 K CB 1.799 34.363 32.500 0.107 0.000 1.079 507 K HN 0.559 nan 8.250 nan 0.000 0.440 508 L N 2.145 123.284 121.223 -0.140 0.000 2.499 508 L HA -0.006 4.335 4.340 0.002 0.000 0.273 508 L C -0.137 176.569 176.870 -0.273 0.000 1.195 508 L CA 0.852 55.374 54.840 -0.530 0.000 0.882 508 L CB -0.041 41.850 42.059 -0.279 0.000 1.133 508 L HN 0.514 nan 8.230 nan 0.000 0.483 509 D N 5.010 125.233 120.400 -0.296 0.000 2.434 509 D HA 0.152 4.794 4.640 0.002 0.000 0.275 509 D C 0.891 177.127 176.300 -0.107 0.000 1.172 509 D CA -0.339 53.582 54.000 -0.131 0.000 0.916 509 D CB 0.606 41.365 40.800 -0.069 0.000 1.041 509 D HN 0.485 nan 8.370 nan 0.000 0.501 510 M N 0.904 120.449 119.600 -0.091 0.000 2.267 510 M HA -0.123 4.358 4.480 0.002 0.000 0.263 510 M C 1.280 177.555 176.300 -0.041 0.000 1.063 510 M CA 0.866 56.129 55.300 -0.062 0.000 1.090 510 M CB -0.692 31.879 32.600 -0.049 0.000 1.392 510 M HN 0.347 nan 8.290 nan 0.000 0.422 511 N N 0.566 119.243 118.700 -0.038 0.000 2.244 511 N HA -0.147 4.595 4.740 0.002 0.000 0.183 511 N C 1.173 176.665 175.510 -0.030 0.000 1.016 511 N CA 1.075 54.106 53.050 -0.031 0.000 0.866 511 N CB -0.423 38.047 38.487 -0.029 0.000 0.980 511 N HN 0.386 nan 8.380 nan 0.000 0.430 512 N N 0.358 119.040 118.700 -0.031 0.000 2.280 512 N HA 0.147 4.889 4.740 0.002 0.000 0.192 512 N C -0.295 175.210 175.510 -0.009 0.000 1.109 512 N CA -0.177 52.858 53.050 -0.024 0.000 0.855 512 N CB 0.262 38.736 38.487 -0.022 0.000 0.974 512 N HN 0.155 nan 8.380 nan 0.000 0.482 513 A N 0.149 122.961 122.820 -0.014 0.000 2.366 513 A HA 0.341 4.662 4.320 0.002 0.000 0.249 513 A C -0.163 177.423 177.584 0.002 0.000 1.084 513 A CA -0.230 51.806 52.037 -0.002 0.000 0.794 513 A CB 0.170 19.162 19.000 -0.013 0.000 1.034 513 A HN 0.245 nan 8.150 nan 0.000 0.491 514 N N 1.801 120.508 118.700 0.012 0.000 2.546 514 N HA 0.398 5.139 4.740 0.002 0.000 0.238 514 N C -2.850 172.666 175.510 0.009 0.000 0.984 514 N CA -1.467 51.590 53.050 0.012 0.000 0.935 514 N CB 0.986 39.484 38.487 0.020 0.000 1.122 514 N HN 0.284 nan 8.380 nan 0.000 0.510 515 P HA -0.001 nan 4.420 nan 0.000 0.265 515 P C 0.429 177.732 177.300 0.005 0.000 1.187 515 P CA 0.126 63.228 63.100 0.002 0.000 0.766 515 P CB 0.405 32.105 31.700 -0.000 0.000 0.820 516 M N -0.445 119.158 119.600 0.004 0.000 2.612 516 M HA -0.253 4.228 4.480 0.002 0.000 0.194 516 M C 0.263 176.568 176.300 0.008 0.000 0.530 516 M CA 1.437 56.740 55.300 0.005 0.000 0.548 516 M CB -2.303 30.299 32.600 0.004 0.000 2.013 516 M HN 0.546 nan 8.290 nan 0.000 0.711 517 D N -0.631 119.776 120.400 0.011 0.000 2.846 517 D HA 0.218 4.859 4.640 0.002 0.000 0.200 517 D C 0.042 176.356 176.300 0.022 0.000 1.421 517 D CA 1.511 55.521 54.000 0.016 0.000 1.400 517 D CB 0.695 41.505 40.800 0.018 0.000 1.461 517 D HN 0.598 nan 8.370 nan 0.000 0.352 518 C N 0.781 120.098 119.300 0.028 0.000 3.170 518 C HA 0.809 5.271 4.460 0.002 0.000 0.319 518 C C -0.188 174.828 174.990 0.043 0.000 1.260 518 C CA -1.266 57.776 59.018 0.041 0.000 1.374 518 C CB 0.306 28.080 27.740 0.056 0.000 1.739 518 C HN 0.333 nan 8.230 nan 0.000 0.479 519 L N 1.903 123.162 121.223 0.060 0.000 2.469 519 L HA 0.796 5.137 4.340 0.002 0.000 0.253 519 L C 0.691 177.613 176.870 0.088 0.000 1.143 519 L CA -0.079 54.792 54.840 0.051 0.000 0.804 519 L CB 1.021 43.114 42.059 0.056 0.000 1.214 519 L HN 1.086 nan 8.230 nan 0.000 0.476 520 A N 0.262 123.094 122.820 0.021 0.000 2.475 520 A HA 0.751 5.072 4.320 0.002 0.000 0.301 520 A C -1.869 175.664 177.584 -0.084 0.000 1.059 520 A CA -0.344 51.730 52.037 0.063 0.000 0.710 520 A CB 1.194 20.222 19.000 0.047 0.000 1.288 520 A HN 0.486 nan 8.150 nan 0.000 0.408 521 Y N 0.014 120.397 120.300 0.138 0.000 2.462 521 Y HA 0.683 5.234 4.550 0.002 0.000 0.346 521 Y C 0.246 176.223 175.900 0.129 0.000 0.976 521 Y CA -0.434 57.754 58.100 0.146 0.000 1.044 521 Y CB 2.250 40.825 38.460 0.193 0.000 1.230 521 Y HN 0.803 nan 8.280 nan 0.000 0.455 522 R N 2.770 123.406 120.500 0.228 0.000 2.393 522 R HA 0.606 4.948 4.340 0.002 0.000 0.310 522 R C -2.265 174.198 176.300 0.272 0.000 0.968 522 R CA -0.500 55.708 56.100 0.180 0.000 0.867 522 R CB 0.581 30.938 30.300 0.094 0.000 1.124 522 R HN 0.544 nan 8.270 nan 0.000 0.450 523 F N 4.219 124.209 119.950 0.068 0.000 2.671 523 F HA 0.427 4.955 4.527 0.002 0.000 0.332 523 F C -1.462 174.385 175.800 0.078 0.000 1.189 523 F CA -0.909 57.113 58.000 0.037 0.000 0.988 523 F CB 1.411 40.388 39.000 -0.038 0.000 1.258 523 F HN 0.565 nan 8.300 nan 0.000 0.471 524 D N 6.330 126.529 120.400 -0.334 0.000 2.181 524 D HA 0.540 5.181 4.640 0.002 0.000 0.248 524 D C -0.430 175.536 176.300 -0.556 0.000 1.020 524 D CA 0.040 53.867 54.000 -0.290 0.000 0.891 524 D CB 2.608 43.322 40.800 -0.143 0.000 1.187 524 D HN 0.429 nan 8.370 nan 0.000 0.443 525 I N 0.875 121.227 120.570 -0.363 0.000 2.465 525 I HA 0.255 4.426 4.170 0.002 0.000 0.291 525 I C -0.565 175.463 176.117 -0.148 0.000 1.014 525 I CA -0.938 60.164 61.300 -0.332 0.000 1.093 525 I CB 2.231 40.064 38.000 -0.278 0.000 1.267 525 I HN -0.081 nan 8.210 nan 0.000 0.431 526 V N 6.797 126.647 119.914 -0.107 0.000 2.384 526 V HA 0.462 4.584 4.120 0.002 0.000 0.287 526 V C 0.097 176.187 176.094 -0.005 0.000 1.020 526 V CA -0.548 61.721 62.300 -0.052 0.000 0.850 526 V CB 1.406 33.194 31.823 -0.057 0.000 0.987 526 V HN 0.479 nan 8.190 nan 0.000 0.436 527 L N 3.851 125.084 121.223 0.016 0.000 2.358 527 L HA 0.609 4.951 4.340 0.002 0.000 0.268 527 L C 0.700 177.609 176.870 0.065 0.000 1.032 527 L CA -1.018 53.854 54.840 0.053 0.000 0.805 527 L CB 1.094 43.192 42.059 0.065 0.000 1.253 527 L HN 0.538 nan 8.230 nan 0.000 0.452 528 R N 0.439 120.998 120.500 0.097 0.000 2.566 528 R HA 0.056 4.397 4.340 0.002 0.000 0.273 528 R C 0.326 176.737 176.300 0.184 0.000 0.981 528 R CA 0.074 56.250 56.100 0.126 0.000 1.091 528 R CB 0.007 30.418 30.300 0.185 0.000 0.924 528 R HN 0.817 nan 8.270 nan 0.000 0.411 529 G N 1.753 110.578 108.800 0.041 0.000 2.380 529 G HA2 -0.006 3.956 3.960 0.002 0.000 0.242 529 G HA3 -0.006 3.956 3.960 0.002 0.000 0.242 529 G C -0.583 174.447 174.900 0.217 0.000 1.298 529 G CA -0.304 44.781 45.100 -0.025 0.000 0.878 529 G HN 0.574 nan 8.290 nan 0.000 0.542 530 Q N 1.035 121.005 119.800 0.284 0.000 2.331 530 Q HA 0.563 4.905 4.340 0.002 0.000 0.267 530 Q C 0.056 175.991 176.000 -0.107 0.000 1.006 530 Q CA -0.968 54.746 55.803 -0.148 0.000 0.818 530 Q CB 1.181 29.825 28.738 -0.156 0.000 1.276 530 Q HN 0.778 nan 8.270 nan 0.000 0.450 531 R N 0.377 120.722 120.500 -0.257 0.000 2.836 531 R HA 0.770 5.112 4.340 0.002 0.000 0.269 531 R C -1.160 174.968 176.300 -0.287 0.000 1.010 531 R CA -0.747 55.187 56.100 -0.277 0.000 0.930 531 R CB 0.879 31.064 30.300 -0.191 0.000 1.218 531 R HN 0.425 nan 8.270 nan 0.000 0.473 532 K N 0.453 120.707 120.400 -0.244 0.000 2.107 532 K HA 0.297 4.619 4.320 0.002 0.000 0.251 532 K C 0.266 176.702 176.600 -0.274 0.000 1.012 532 K CA 0.036 56.194 56.287 -0.214 0.000 0.920 532 K CB 0.165 32.570 32.500 -0.157 0.000 1.033 532 K HN 0.790 nan 8.250 nan 0.000 0.478 533 T N -0.566 113.849 114.554 -0.232 0.000 2.868 533 T HA 0.517 4.868 4.350 0.002 0.000 0.292 533 T C -0.051 174.506 174.700 -0.238 0.000 1.028 533 T CA 0.125 62.069 62.100 -0.259 0.000 1.059 533 T CB 0.186 68.971 68.868 -0.138 0.000 0.991 533 T HN 1.167 nan 8.240 nan 0.000 0.531 534 H N -1.295 117.733 119.070 -0.069 0.000 3.086 534 H HA 0.417 4.974 4.556 0.002 0.000 0.353 534 H C -0.523 174.797 175.328 -0.013 0.000 1.134 534 H CA -2.532 53.413 56.048 -0.172 0.000 1.248 534 H CB -0.441 29.248 29.762 -0.123 0.000 1.878 534 H HN 0.574 nan 8.280 nan 0.000 0.527 535 F N -0.741 119.310 119.950 0.169 0.000 3.100 535 F HA -0.265 4.263 4.527 0.002 0.000 0.284 535 F C 0.606 176.455 175.800 0.082 0.000 0.875 535 F CA 1.253 59.308 58.000 0.091 0.000 1.039 535 F CB -1.738 37.291 39.000 0.049 0.000 1.111 535 F HN 0.738 nan 8.300 nan 0.000 0.575 536 E N 0.000 120.288 120.200 0.146 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.462 56.400 0.103 0.000 0.976 536 E CB 0.000 29.731 29.700 0.051 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440