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 3pcn_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 31.698 31.700 -0.003 0.000 0.726 302 A N -0.064 122.755 122.820 -0.003 0.000 2.448 302 A HA 0.571 4.893 4.320 0.003 0.000 0.239 302 A C 0.374 177.962 177.584 0.007 0.000 1.080 302 A CA 0.936 52.974 52.037 0.003 0.000 0.779 302 A CB -0.392 18.607 19.000 -0.000 0.000 1.026 302 A HN 1.066 nan 8.150 nan 0.000 0.499 303 Q N 0.223 120.031 119.800 0.013 0.000 2.372 303 Q HA 0.504 4.846 4.340 0.003 0.000 0.273 303 Q C -0.857 175.156 176.000 0.021 0.000 1.078 303 Q CA -0.219 55.591 55.803 0.012 0.000 0.806 303 Q CB 1.282 30.023 28.738 0.005 0.000 1.332 303 Q HN 0.886 nan 8.270 nan 0.000 0.435 304 D N 0.900 121.311 120.400 0.018 0.000 2.498 304 D HA 0.115 4.757 4.640 0.003 0.000 0.229 304 D C 0.395 176.697 176.300 0.003 0.000 1.188 304 D CA 0.372 54.386 54.000 0.024 0.000 1.028 304 D CB 0.008 40.821 40.800 0.022 0.000 1.087 304 D HN 0.642 nan 8.370 nan 0.000 0.510 305 N N 0.114 118.813 118.700 -0.002 0.000 2.197 305 N HA 0.094 4.836 4.740 0.003 0.000 0.201 305 N C -0.402 175.061 175.510 -0.078 0.000 1.148 305 N CA -0.449 52.580 53.050 -0.037 0.000 0.883 305 N CB 0.780 39.248 38.487 -0.032 0.000 1.012 305 N HN -0.016 nan 8.380 nan 0.000 0.507 306 S N -0.230 115.425 115.700 -0.075 0.000 2.638 306 S HA 0.626 5.097 4.470 0.003 0.000 0.302 306 S C -0.831 173.638 174.600 -0.218 0.000 1.096 306 S CA -0.866 57.205 58.200 -0.215 0.000 0.953 306 S CB 1.861 64.871 63.200 -0.317 0.000 1.107 306 S HN 0.055 nan 8.310 nan 0.000 0.503 307 R N 0.555 120.807 120.500 -0.412 0.000 2.744 307 R HA 0.549 4.891 4.340 0.003 0.000 0.279 307 R C -1.800 174.179 176.300 -0.536 0.000 0.977 307 R CA -0.465 55.479 56.100 -0.259 0.000 0.906 307 R CB 1.181 31.383 30.300 -0.164 0.000 1.197 307 R HN 0.540 nan 8.270 nan 0.000 0.463 308 F N 0.348 120.315 119.950 0.028 0.000 2.495 308 F HA 0.342 4.870 4.527 0.002 0.000 0.327 308 F C 0.633 176.459 175.800 0.043 0.000 1.103 308 F CA -1.059 56.969 58.000 0.048 0.000 0.949 308 F CB 1.593 40.618 39.000 0.040 0.000 1.142 308 F HN 0.011 nan 8.300 nan 0.000 0.457 309 V N 4.873 124.891 119.914 0.174 0.000 2.617 309 V HA -0.076 4.045 4.120 0.003 0.000 0.304 309 V C 0.643 176.799 176.094 0.105 0.000 1.040 309 V CA -0.295 62.060 62.300 0.092 0.000 1.149 309 V CB -0.238 31.587 31.823 0.003 0.000 0.914 309 V HN 0.352 nan 8.190 nan 0.000 0.487 310 I N 5.196 125.814 120.570 0.079 0.000 2.775 310 I HA 0.041 4.212 4.170 0.003 0.000 0.290 310 I C 1.117 177.280 176.117 0.076 0.000 1.203 310 I CA 0.501 61.847 61.300 0.077 0.000 1.433 310 I CB -0.408 37.629 38.000 0.061 0.000 1.354 310 I HN 0.644 nan 8.210 nan 0.000 0.579 311 R N 3.289 123.848 120.500 0.098 0.000 2.594 311 R HA 0.054 4.396 4.340 0.003 0.000 0.272 311 R C -0.172 176.217 176.300 0.148 0.000 1.074 311 R CA -0.397 55.791 56.100 0.146 0.000 1.105 311 R CB 0.389 30.787 30.300 0.163 0.000 1.008 311 R HN 0.470 nan 8.270 nan 0.000 0.472 312 D N 1.817 122.330 120.400 0.188 0.000 2.443 312 D HA 0.086 4.727 4.640 0.003 0.000 0.221 312 D C 0.324 176.798 176.300 0.291 0.000 1.097 312 D CA -0.244 53.856 54.000 0.167 0.000 0.865 312 D CB 0.659 41.499 40.800 0.067 0.000 1.034 312 D HN 0.326 nan 8.370 nan 0.000 0.511 313 R N 2.418 123.052 120.500 0.224 0.000 2.339 313 R HA 0.101 4.443 4.340 0.003 0.000 0.199 313 R C 0.800 177.211 176.300 0.185 0.000 1.018 313 R CA 0.245 56.474 56.100 0.214 0.000 1.036 313 R CB 0.255 30.636 30.300 0.135 0.000 0.899 313 R HN 0.343 nan 8.270 nan 0.000 0.473 314 N N -0.757 118.056 118.700 0.187 0.000 2.282 314 N HA -0.078 4.663 4.740 0.003 0.000 0.185 314 N C 0.777 176.408 175.510 0.201 0.000 1.099 314 N CA 0.307 53.451 53.050 0.158 0.000 0.878 314 N CB 0.262 38.822 38.487 0.122 0.000 0.993 314 N HN 0.377 nan 8.380 nan 0.000 0.481 315 W N 1.912 123.213 121.300 0.001 0.000 2.488 315 W HA 0.019 4.679 4.660 0.001 0.000 0.304 315 W C 0.443 176.911 176.519 -0.084 0.000 1.175 315 W CA 0.729 58.029 57.345 -0.075 0.000 1.365 315 W CB -0.143 29.224 29.460 -0.155 0.000 1.131 315 W HN -0.014 nan 8.180 nan 0.000 0.520 316 H N 1.380 120.529 119.070 0.132 0.000 2.671 316 H HA 0.098 4.656 4.556 0.003 0.000 0.372 316 H C -1.747 173.580 175.328 -0.002 0.000 1.227 316 H CA -0.825 55.241 56.048 0.031 0.000 1.426 316 H CB -0.167 29.653 29.762 0.097 0.000 1.480 316 H HN -0.107 nan 8.280 nan 0.000 0.611 317 P HA 0.015 nan 4.420 nan 0.000 0.269 317 P C 0.061 177.420 177.300 0.098 0.000 1.215 317 P CA -0.246 62.901 63.100 0.079 0.000 0.780 317 P CB 1.100 32.846 31.700 0.077 0.000 0.898 318 K N 1.045 121.490 120.400 0.076 0.000 2.098 318 K HA 0.350 4.672 4.320 0.003 0.000 0.244 318 K C 1.490 178.130 176.600 0.066 0.000 1.014 318 K CA -0.464 55.865 56.287 0.069 0.000 0.917 318 K CB 0.527 33.061 32.500 0.056 0.000 1.072 318 K HN 0.423 nan 8.250 nan 0.000 0.477 319 A N 1.198 124.049 122.820 0.051 0.000 1.858 319 A HA -0.112 4.210 4.320 0.003 0.000 0.216 319 A C 0.851 178.454 177.584 0.033 0.000 1.190 319 A CA 1.130 53.190 52.037 0.039 0.000 0.617 319 A CB -0.253 18.761 19.000 0.024 0.000 0.827 319 A HN 0.437 nan 8.150 nan 0.000 0.443 320 L N 1.916 123.156 121.223 0.029 0.000 2.282 320 L HA 0.436 4.777 4.340 0.003 0.000 0.287 320 L C -0.085 176.808 176.870 0.039 0.000 1.075 320 L CA 0.638 55.491 54.840 0.022 0.000 0.839 320 L CB 0.704 42.770 42.059 0.013 0.000 1.219 320 L HN 0.240 nan 8.230 nan 0.000 0.434 321 T N 2.441 117.029 114.554 0.056 0.000 3.226 321 T HA 0.401 4.753 4.350 0.003 0.000 0.378 321 T C -1.914 172.841 174.700 0.093 0.000 1.380 321 T CA -1.575 60.576 62.100 0.086 0.000 1.396 321 T CB 0.797 69.745 68.868 0.133 0.000 1.044 321 T HN 0.374 nan 8.240 nan 0.000 0.586 322 P HA -0.142 nan 4.420 nan 0.000 0.218 322 P C 0.928 178.265 177.300 0.061 0.000 1.147 322 P CA 1.142 64.266 63.100 0.040 0.000 0.827 322 P CB 0.127 31.839 31.700 0.020 0.000 0.778 323 D N -2.731 117.722 120.400 0.089 0.000 2.269 323 D HA -0.120 4.522 4.640 0.003 0.000 0.208 323 D C 0.494 176.901 176.300 0.178 0.000 0.963 323 D CA 0.777 54.832 54.000 0.092 0.000 0.864 323 D CB -0.558 40.285 40.800 0.071 0.000 0.936 323 D HN 0.215 nan 8.370 nan 0.000 0.505 324 Y N 2.426 122.767 120.300 0.067 0.000 2.802 324 Y HA 0.182 4.734 4.550 0.003 0.000 0.330 324 Y C 1.081 177.035 175.900 0.090 0.000 1.193 324 Y CA -1.119 57.062 58.100 0.136 0.000 1.427 324 Y CB -0.480 38.072 38.460 0.152 0.000 1.357 324 Y HN -0.241 nan 8.280 nan 0.000 0.501 325 K N 1.131 121.608 120.400 0.128 0.000 2.097 325 K HA -0.236 4.085 4.320 0.003 0.000 0.214 325 K C 1.569 178.097 176.600 -0.120 0.000 1.052 325 K CA 2.472 58.751 56.287 -0.013 0.000 0.932 325 K CB -0.137 32.355 32.500 -0.013 0.000 0.716 325 K HN 0.499 nan 8.250 nan 0.000 0.455 326 T N 0.679 115.099 114.554 -0.223 0.000 2.929 326 T HA -0.122 4.229 4.350 0.003 0.000 0.271 326 T C 1.991 176.485 174.700 -0.343 0.000 1.085 326 T CA 1.486 63.426 62.100 -0.266 0.000 1.125 326 T CB -0.242 68.493 68.868 -0.222 0.000 0.874 326 T HN 0.424 nan 8.240 nan 0.000 0.494 327 S N 1.126 116.530 115.700 -0.495 0.000 2.453 327 S HA 0.012 4.483 4.470 0.003 0.000 0.231 327 S C 1.985 176.500 174.600 -0.142 0.000 1.005 327 S CA 0.303 58.317 58.200 -0.310 0.000 0.949 327 S CB -0.729 62.311 63.200 -0.266 0.000 0.774 327 S HN 0.522 nan 8.310 nan 0.000 0.510 328 I N 1.956 122.456 120.570 -0.116 0.000 2.127 328 I HA -0.167 4.005 4.170 0.003 0.000 0.241 328 I C 2.904 178.990 176.117 -0.052 0.000 1.075 328 I CA 1.589 62.851 61.300 -0.063 0.000 1.334 328 I CB -0.503 37.468 38.000 -0.048 0.000 1.040 328 I HN 0.489 nan 8.210 nan 0.000 0.405 329 A N -0.038 122.747 122.820 -0.059 0.000 2.238 329 A HA 0.093 4.415 4.320 0.003 0.000 0.210 329 A C 1.862 179.420 177.584 -0.043 0.000 1.179 329 A CA 0.262 52.273 52.037 -0.044 0.000 0.827 329 A CB -0.169 18.809 19.000 -0.037 0.000 0.856 329 A HN 0.314 nan 8.150 nan 0.000 0.488 330 R N 0.549 121.014 120.500 -0.058 0.000 2.586 330 R HA 0.162 4.503 4.340 0.003 0.000 0.336 330 R C -0.543 175.736 176.300 -0.036 0.000 1.060 330 R CA 0.393 56.464 56.100 -0.048 0.000 1.079 330 R CB 0.402 30.665 30.300 -0.062 0.000 1.317 330 R HN 0.473 nan 8.270 nan 0.000 0.568 331 S N 0.251 115.933 115.700 -0.030 0.000 2.502 331 S HA 0.562 5.033 4.470 0.003 0.000 0.304 331 S C -2.561 172.034 174.600 -0.008 0.000 1.097 331 S CA -1.785 56.406 58.200 -0.015 0.000 1.045 331 S CB 2.066 65.258 63.200 -0.013 0.000 1.019 331 S HN -0.120 nan 8.310 nan 0.000 0.481 332 P HA 0.342 nan 4.420 nan 0.000 0.269 332 P C 0.313 177.614 177.300 0.003 0.000 1.209 332 P CA -0.578 62.523 63.100 0.001 0.000 0.776 332 P CB 0.540 32.243 31.700 0.004 0.000 0.876 333 R N 0.275 120.776 120.500 0.002 0.000 2.237 333 R HA 0.116 4.458 4.340 0.003 0.000 0.195 333 R C 0.589 176.892 176.300 0.006 0.000 0.956 333 R CA 0.474 56.576 56.100 0.004 0.000 1.029 333 R CB 0.140 30.441 30.300 0.001 0.000 0.972 333 R HN 0.583 nan 8.270 nan 0.000 0.493 334 Q N 0.447 120.250 119.800 0.006 0.000 2.260 334 Q HA 0.420 4.761 4.340 0.003 0.000 0.242 334 Q C -0.291 175.715 176.000 0.010 0.000 0.932 334 Q CA -0.296 55.511 55.803 0.008 0.000 0.891 334 Q CB 1.425 30.168 28.738 0.007 0.000 1.222 334 Q HN 0.051 nan 8.270 nan 0.000 0.453 335 A N 2.185 125.013 122.820 0.012 0.000 2.386 335 A HA 0.344 4.666 4.320 0.003 0.000 0.248 335 A C 0.127 177.720 177.584 0.015 0.000 1.082 335 A CA -0.441 51.605 52.037 0.015 0.000 0.789 335 A CB 0.137 19.147 19.000 0.017 0.000 1.025 335 A HN 0.688 nan 8.150 nan 0.000 0.490 336 L N 1.328 122.561 121.223 0.017 0.000 2.461 336 L HA 0.177 4.519 4.340 0.003 0.000 0.272 336 L C -0.208 176.672 176.870 0.017 0.000 1.197 336 L CA -0.379 54.471 54.840 0.016 0.000 0.836 336 L CB 0.503 42.573 42.059 0.018 0.000 1.105 336 L HN 0.392 nan 8.230 nan 0.000 0.477 337 V N 2.165 122.089 119.914 0.016 0.000 2.364 337 V HA 0.135 4.256 4.120 0.003 0.000 0.272 337 V C 0.341 176.447 176.094 0.019 0.000 1.036 337 V CA -0.328 61.982 62.300 0.017 0.000 0.880 337 V CB 1.261 33.093 31.823 0.014 0.000 0.991 337 V HN 0.797 nan 8.190 nan 0.000 0.460 338 S N 6.630 122.344 115.700 0.022 0.000 2.549 338 S HA 0.621 5.093 4.470 0.003 0.000 0.279 338 S C -0.108 174.507 174.600 0.025 0.000 1.321 338 S CA -0.253 57.962 58.200 0.026 0.000 1.054 338 S CB 0.408 63.626 63.200 0.029 0.000 0.899 338 S HN 0.691 nan 8.310 nan 0.000 0.497 339 I N -0.004 120.582 120.570 0.028 0.000 2.769 339 I HA 0.662 4.833 4.170 0.003 0.000 0.298 339 I C -2.650 173.487 176.117 0.034 0.000 1.128 339 I CA -2.689 58.628 61.300 0.028 0.000 1.031 339 I CB 1.494 39.508 38.000 0.023 0.000 1.235 339 I HN 0.330 nan 8.210 nan 0.000 0.423 340 P HA 0.225 nan 4.420 nan 0.000 0.272 340 P C -1.138 176.188 177.300 0.044 0.000 1.223 340 P CA -0.152 62.971 63.100 0.039 0.000 0.784 340 P CB 0.642 32.363 31.700 0.035 0.000 0.923 341 Q N 0.591 120.424 119.800 0.055 0.000 2.332 341 Q HA 0.386 4.727 4.340 0.003 0.000 0.263 341 Q C 0.443 176.476 176.000 0.055 0.000 0.979 341 Q CA 0.001 55.845 55.803 0.068 0.000 0.885 341 Q CB 0.712 29.514 28.738 0.107 0.000 1.218 341 Q HN 0.646 nan 8.270 nan 0.000 0.405 342 S N 1.091 116.822 115.700 0.052 0.000 2.811 342 S HA 0.376 4.847 4.470 0.003 0.000 0.311 342 S C 0.575 175.203 174.600 0.046 0.000 1.152 342 S CA -0.882 57.342 58.200 0.041 0.000 0.864 342 S CB 0.540 63.757 63.200 0.029 0.000 1.226 342 S HN 0.746 nan 8.310 nan 0.000 0.541 343 I N 1.359 121.950 120.570 0.036 0.000 2.423 343 I HA -0.139 4.033 4.170 0.003 0.000 0.254 343 I C 2.056 178.190 176.117 0.029 0.000 1.151 343 I CA 1.550 62.871 61.300 0.035 0.000 1.421 343 I CB -0.344 37.669 38.000 0.023 0.000 1.079 343 I HN 0.723 nan 8.210 nan 0.000 0.431 344 S N 0.588 116.302 115.700 0.023 0.000 2.368 344 S HA -0.201 4.271 4.470 0.003 0.000 0.225 344 S C 1.695 176.301 174.600 0.010 0.000 1.030 344 S CA 1.835 60.044 58.200 0.014 0.000 0.999 344 S CB -0.220 62.987 63.200 0.012 0.000 0.844 344 S HN 0.541 nan 8.310 nan 0.000 0.459 345 E N 0.227 120.438 120.200 0.019 0.000 2.340 345 E HA 0.032 4.384 4.350 0.003 0.000 0.194 345 E C 1.972 178.573 176.600 0.001 0.000 0.996 345 E CA 0.958 57.362 56.400 0.006 0.000 0.869 345 E CB -0.160 29.553 29.700 0.022 0.000 0.835 345 E HN 0.620 nan 8.360 nan 0.000 0.493 346 T N -1.855 112.742 114.554 0.072 0.000 3.122 346 T HA 0.106 4.457 4.350 0.003 0.000 0.250 346 T C 0.719 175.505 174.700 0.144 0.000 1.067 346 T CA 0.150 62.364 62.100 0.190 0.000 0.966 346 T CB -0.322 68.726 68.868 0.299 0.000 1.002 346 T HN 0.111 nan 8.240 nan 0.000 0.542 347 T N -2.036 112.544 114.554 0.043 0.000 2.930 347 T HA 0.816 5.168 4.350 0.003 0.000 0.290 347 T C -0.086 174.600 174.700 -0.023 0.000 1.052 347 T CA -0.508 61.605 62.100 0.023 0.000 1.017 347 T CB 1.981 70.860 68.868 0.018 0.000 1.137 347 T HN 0.524 nan 8.240 nan 0.000 0.511 348 G N 0.583 109.364 108.800 -0.032 0.000 2.506 348 G HA2 0.657 4.618 3.960 0.003 0.000 0.292 348 G HA3 0.657 4.618 3.960 0.003 0.000 0.292 348 G C -3.123 171.716 174.900 -0.102 0.000 1.425 348 G CA -1.111 43.957 45.100 -0.053 0.000 0.788 348 G HN 0.800 nan 8.290 nan 0.000 0.490 349 P HA 0.256 nan 4.420 nan 0.000 0.274 349 P C -1.110 175.883 177.300 -0.512 0.000 1.231 349 P CA -0.435 62.418 63.100 -0.411 0.000 0.790 349 P CB 1.222 32.522 31.700 -0.667 0.000 0.951 350 N N 1.591 119.974 118.700 -0.528 0.000 2.443 350 N HA 0.193 4.935 4.740 0.003 0.000 0.269 350 N C -0.747 174.490 175.510 -0.455 0.000 0.985 350 N CA -0.521 52.320 53.050 -0.349 0.000 0.921 350 N CB 0.319 38.702 38.487 -0.173 0.000 1.195 350 N HN 0.153 nan 8.380 nan 0.000 0.492 351 F N 1.406 121.369 119.950 0.021 0.000 2.660 351 F HA 0.233 4.761 4.527 0.002 0.000 0.297 351 F C 1.961 177.798 175.800 0.062 0.000 1.132 351 F CA -0.279 57.751 58.000 0.050 0.000 1.372 351 F CB 0.151 39.229 39.000 0.130 0.000 1.003 351 F HN 0.407 nan 8.300 nan 0.000 0.524 352 S N -0.900 114.795 115.700 -0.009 0.000 2.399 352 S HA -0.201 4.271 4.470 0.003 0.000 0.231 352 S C 1.223 175.689 174.600 -0.224 0.000 1.022 352 S CA 1.315 59.429 58.200 -0.144 0.000 0.983 352 S CB -0.476 62.538 63.200 -0.311 0.000 0.803 352 S HN 0.593 nan 8.310 nan 0.000 0.480 353 H N -0.448 118.702 119.070 0.134 0.000 2.517 353 H HA 0.363 4.921 4.556 0.003 0.000 0.282 353 H C -0.059 175.296 175.328 0.045 0.000 1.023 353 H CA -0.593 55.505 56.048 0.084 0.000 1.169 353 H CB 0.116 29.902 29.762 0.040 0.000 1.454 353 H HN 0.148 nan 8.280 nan 0.000 0.556 354 L N 1.555 122.813 121.223 0.058 0.000 2.416 354 L HA 0.242 4.583 4.340 0.003 0.000 0.272 354 L C 0.966 177.650 176.870 -0.310 0.000 1.161 354 L CA -0.007 54.713 54.840 -0.199 0.000 0.845 354 L CB 0.687 42.508 42.059 -0.397 0.000 1.119 354 L HN 0.203 nan 8.230 nan 0.000 0.464 355 G N 5.055 113.709 108.800 -0.242 0.000 2.741 355 G HA2 0.243 4.205 3.960 0.003 0.000 0.301 355 G HA3 0.243 4.205 3.960 0.003 0.000 0.301 355 G C -0.460 174.344 174.900 -0.161 0.000 0.834 355 G CA -0.387 44.644 45.100 -0.114 0.000 1.683 355 G HN 0.429 nan 8.290 nan 0.000 0.506 356 F N 1.456 121.436 119.950 0.050 0.000 2.443 356 F HA 0.419 4.948 4.527 0.003 0.000 0.353 356 F C 1.398 177.222 175.800 0.039 0.000 1.101 356 F CA -0.152 57.877 58.000 0.048 0.000 1.226 356 F CB 1.117 40.147 39.000 0.050 0.000 1.140 356 F HN 0.426 nan 8.300 nan 0.000 0.557 357 G N 0.837 109.767 108.800 0.216 0.000 2.606 357 G HA2 0.384 4.346 3.960 0.003 0.000 0.252 357 G HA3 0.384 4.346 3.960 0.003 0.000 0.252 357 G C 0.720 175.688 174.900 0.113 0.000 1.206 357 G CA -0.198 44.976 45.100 0.123 0.000 0.861 357 G HN 0.906 nan 8.290 nan 0.000 0.561 358 A N -0.090 122.716 122.820 -0.024 0.000 2.067 358 A HA 0.004 4.326 4.320 0.003 0.000 0.219 358 A C 1.391 178.866 177.584 -0.181 0.000 1.158 358 A CA 1.066 53.011 52.037 -0.153 0.000 0.661 358 A CB -0.222 18.566 19.000 -0.354 0.000 0.801 358 A HN 0.630 nan 8.150 nan 0.000 0.452 359 H N -0.872 118.285 119.070 0.146 0.000 2.475 359 H HA 0.151 4.709 4.556 0.002 0.000 0.276 359 H C 0.116 175.495 175.328 0.085 0.000 1.126 359 H CA -0.308 55.772 56.048 0.052 0.000 1.023 359 H CB 0.118 29.890 29.762 0.017 0.000 1.669 359 H HN 0.377 nan 8.280 nan 0.000 0.573 360 D N 0.289 120.873 120.400 0.307 0.000 2.144 360 D HA -0.134 4.507 4.640 0.003 0.000 0.199 360 D C 1.756 178.267 176.300 0.351 0.000 0.984 360 D CA 1.304 55.492 54.000 0.313 0.000 0.834 360 D CB -0.025 40.990 40.800 0.358 0.000 0.955 360 D HN 0.754 nan 8.370 nan 0.000 0.465 361 H N -2.381 116.838 119.070 0.249 0.000 2.529 361 H HA 0.262 4.819 4.556 0.002 0.000 0.277 361 H C -0.298 175.241 175.328 0.352 0.000 1.004 361 H CA -0.322 55.938 56.048 0.354 0.000 1.167 361 H CB 0.285 30.080 29.762 0.055 0.000 1.445 361 H HN -0.209 nan 8.280 nan 0.000 0.554 362 D N 1.113 121.388 120.400 -0.209 0.000 2.462 362 D HA 0.087 4.728 4.640 0.003 0.000 0.249 362 D C 0.442 176.751 176.300 0.015 0.000 1.117 362 D CA -0.568 53.349 54.000 -0.138 0.000 0.900 362 D CB 0.929 41.572 40.800 -0.262 0.000 1.039 362 D HN 0.210 nan 8.370 nan 0.000 0.516 363 L N 3.112 124.388 121.223 0.087 0.000 2.456 363 L HA -0.049 4.292 4.340 0.003 0.000 0.224 363 L C 1.996 178.951 176.870 0.142 0.000 1.148 363 L CA 0.570 55.462 54.840 0.086 0.000 0.825 363 L CB -0.266 41.865 42.059 0.121 0.000 0.937 363 L HN 0.424 nan 8.230 nan 0.000 0.450 364 L N -1.414 119.876 121.223 0.111 0.000 2.179 364 L HA -0.065 4.277 4.340 0.003 0.000 0.208 364 L C 1.892 178.785 176.870 0.037 0.000 1.096 364 L CA 1.651 56.548 54.840 0.096 0.000 0.779 364 L CB -0.239 41.852 42.059 0.054 0.000 0.922 364 L HN 0.198 nan 8.230 nan 0.000 0.443 365 L N -0.814 120.384 121.223 -0.042 0.000 2.701 365 L HA 0.132 4.473 4.340 0.003 0.000 0.238 365 L C 1.269 178.103 176.870 -0.059 0.000 1.106 365 L CA 0.086 54.847 54.840 -0.131 0.000 0.898 365 L CB -0.202 41.586 42.059 -0.452 0.000 1.188 365 L HN 0.334 nan 8.230 nan 0.000 0.508 366 N N 0.213 118.929 118.700 0.027 0.000 2.461 366 N HA -0.066 4.675 4.740 0.003 0.000 0.188 366 N C 0.052 175.636 175.510 0.123 0.000 1.134 366 N CA 0.185 53.288 53.050 0.088 0.000 0.878 366 N CB 0.088 38.642 38.487 0.112 0.000 0.972 366 N HN 0.231 nan 8.380 nan 0.000 0.456 372 L N 1.725 122.975 121.223 0.045 0.000 2.317 372 L HA 0.680 5.022 4.340 0.003 0.000 0.281 372 L C -1.971 174.930 176.870 0.051 0.000 1.024 372 L CA -2.037 52.830 54.840 0.045 0.000 0.810 372 L CB 1.609 43.681 42.059 0.023 0.000 1.240 372 L HN 0.316 nan 8.230 nan 0.000 0.427 373 P HA 0.222 nan 4.420 nan 0.000 0.269 373 P C -0.689 176.593 177.300 -0.031 0.000 1.215 373 P CA -0.004 63.123 63.100 0.045 0.000 0.780 373 P CB 0.495 32.240 31.700 0.076 0.000 0.898 374 I N 1.023 121.553 120.570 -0.068 0.000 2.385 374 I HA 0.646 4.818 4.170 0.003 0.000 0.294 374 I C 0.934 176.965 176.117 -0.142 0.000 0.988 374 I CA 0.465 61.718 61.300 -0.079 0.000 1.265 374 I CB 1.016 38.981 38.000 -0.058 0.000 1.388 374 I HN 0.587 nan 8.210 nan 0.000 0.480 375 G N 4.468 113.194 108.800 -0.123 0.000 2.369 375 G HA2 0.012 3.974 3.960 0.003 0.000 0.307 375 G HA3 0.012 3.974 3.960 0.003 0.000 0.307 375 G C -1.471 173.359 174.900 -0.117 0.000 1.327 375 G CA -1.006 44.001 45.100 -0.154 0.000 0.963 375 G HN 0.539 nan 8.290 nan 0.000 0.590 376 E N 0.623 120.749 120.200 -0.124 0.000 2.257 376 E HA 0.330 4.682 4.350 0.003 0.000 0.278 376 E C 0.295 176.860 176.600 -0.058 0.000 1.049 376 E CA -0.098 56.254 56.400 -0.080 0.000 0.876 376 E CB 0.805 30.453 29.700 -0.086 0.000 1.035 376 E HN 0.381 nan 8.360 nan 0.000 0.419 377 R N 3.455 123.942 120.500 -0.020 0.000 2.316 377 R HA 0.320 4.661 4.340 0.003 0.000 0.314 377 R C 0.154 176.487 176.300 0.055 0.000 1.069 377 R CA 0.064 56.172 56.100 0.013 0.000 0.959 377 R CB -0.061 30.250 30.300 0.018 0.000 0.987 377 R HN 0.527 nan 8.270 nan 0.000 0.446 378 I N -0.902 119.723 120.570 0.091 0.000 2.894 378 I HA 0.535 4.707 4.170 0.003 0.000 0.302 378 I C -0.791 175.443 176.117 0.196 0.000 1.188 378 I CA -1.268 60.133 61.300 0.168 0.000 1.014 378 I CB 2.055 40.209 38.000 0.256 0.000 1.242 378 I HN 0.389 nan 8.210 nan 0.000 0.430 379 I N 4.225 124.925 120.570 0.217 0.000 2.377 379 I HA 0.456 4.628 4.170 0.003 0.000 0.293 379 I C -0.707 175.595 176.117 0.309 0.000 0.987 379 I CA -1.048 60.388 61.300 0.228 0.000 1.185 379 I CB 2.036 40.128 38.000 0.153 0.000 1.341 379 I HN 0.316 nan 8.210 nan 0.000 0.455 380 V N 6.169 126.307 119.914 0.375 0.000 2.350 380 V HA 0.742 4.864 4.120 0.003 0.000 0.285 380 V C 0.041 176.388 176.094 0.421 0.000 1.014 380 V CA -0.250 62.326 62.300 0.461 0.000 0.831 380 V CB 1.132 33.285 31.823 0.550 0.000 1.000 380 V HN 0.853 nan 8.190 nan 0.000 0.433 381 A N 3.716 126.658 122.820 0.204 0.000 2.527 381 A HA 1.081 5.403 4.320 0.003 0.000 0.293 381 A C 0.010 177.433 177.584 -0.269 0.000 1.117 381 A CA -0.043 51.891 52.037 -0.171 0.000 0.723 381 A CB 2.262 21.207 19.000 -0.091 0.000 1.313 381 A HN 1.365 nan 8.150 nan 0.000 0.411 382 G N -0.360 108.065 108.800 -0.624 0.000 2.348 382 G HA2 0.546 4.507 3.960 0.003 0.000 0.296 382 G HA3 0.546 4.507 3.960 0.003 0.000 0.296 382 G C -1.557 173.234 174.900 -0.181 0.000 1.258 382 G CA -0.586 44.372 45.100 -0.237 0.000 0.868 382 G HN 0.787 nan 8.290 nan 0.000 0.488 383 R N -0.979 119.497 120.500 -0.040 0.000 2.725 383 R HA 0.653 4.994 4.340 0.003 0.000 0.277 383 R C -1.498 174.788 176.300 -0.024 0.000 0.987 383 R CA -0.603 55.412 56.100 -0.142 0.000 0.901 383 R CB 2.449 32.508 30.300 -0.401 0.000 1.207 383 R HN 0.417 nan 8.270 nan 0.000 0.463 384 V N 4.786 124.693 119.914 -0.012 0.000 2.347 384 V HA 0.397 4.519 4.120 0.003 0.000 0.280 384 V C 0.122 176.188 176.094 -0.047 0.000 1.021 384 V CA -0.515 61.786 62.300 0.001 0.000 0.847 384 V CB 1.178 33.036 31.823 0.059 0.000 0.990 384 V HN 0.578 nan 8.190 nan 0.000 0.444 385 V N 1.663 121.550 119.914 -0.046 0.000 3.155 385 V HA 0.867 4.988 4.120 0.003 0.000 0.313 385 V C -0.687 175.408 176.094 0.002 0.000 1.162 385 V CA -0.810 61.471 62.300 -0.032 0.000 1.048 385 V CB 2.302 34.094 31.823 -0.052 0.000 1.092 385 V HN 0.770 nan 8.190 nan 0.000 0.447 386 D N -0.069 120.348 120.400 0.030 0.000 2.487 386 D HA 0.299 4.940 4.640 0.003 0.000 0.262 386 D C 0.708 177.006 176.300 -0.004 0.000 1.130 386 D CA -0.466 53.567 54.000 0.055 0.000 1.038 386 D CB 1.399 42.279 40.800 0.133 0.000 1.142 386 D HN 0.608 nan 8.370 nan 0.000 0.575 387 Q N -1.214 118.539 119.800 -0.077 0.000 2.291 387 Q HA -0.147 4.194 4.340 0.003 0.000 0.206 387 Q C 0.939 176.771 176.000 -0.280 0.000 0.976 387 Q CA 1.247 56.914 55.803 -0.226 0.000 0.875 387 Q CB -0.266 28.268 28.738 -0.339 0.000 0.927 387 Q HN 0.522 nan 8.270 nan 0.000 0.450 388 Y N -0.982 119.303 120.300 -0.024 0.000 2.546 388 Y HA 0.133 4.685 4.550 0.003 0.000 0.287 388 Y C 1.602 177.486 175.900 -0.028 0.000 1.158 388 Y CA 0.631 58.715 58.100 -0.027 0.000 1.307 388 Y CB 0.406 38.850 38.460 -0.027 0.000 1.036 388 Y HN 0.183 nan 8.280 nan 0.000 0.532 389 G N 0.508 109.352 108.800 0.072 0.000 2.143 389 G HA2 -0.311 3.651 3.960 0.003 0.000 0.249 389 G HA3 -0.311 3.651 3.960 0.003 0.000 0.249 389 G C 0.287 175.206 174.900 0.032 0.000 0.981 389 G CA 0.129 45.246 45.100 0.030 0.000 0.665 389 G HN 0.337 nan 8.290 nan 0.000 0.528 390 K N 1.042 121.479 120.400 0.061 0.000 2.205 390 K HA 0.509 4.831 4.320 0.003 0.000 0.279 390 K C -2.328 174.279 176.600 0.012 0.000 1.027 390 K CA -1.911 54.397 56.287 0.036 0.000 0.932 390 K CB 1.311 33.844 32.500 0.055 0.000 1.032 390 K HN 0.033 nan 8.250 nan 0.000 0.466 391 P HA 0.006 nan 4.420 nan 0.000 0.272 391 P C -1.036 176.258 177.300 -0.010 0.000 1.223 391 P CA -0.416 62.656 63.100 -0.047 0.000 0.784 391 P CB 0.700 32.354 31.700 -0.076 0.000 0.923 392 V N 4.226 124.135 119.914 -0.008 0.000 2.266 392 V HA 0.288 4.409 4.120 0.003 0.000 0.271 392 V C -1.925 174.184 176.094 0.024 0.000 1.032 392 V CA -1.687 60.629 62.300 0.028 0.000 0.806 392 V CB 0.929 32.781 31.823 0.049 0.000 1.052 392 V HN 0.579 nan 8.190 nan 0.000 0.449 393 P HA 0.299 nan 4.420 nan 0.000 0.281 393 P C -0.177 177.146 177.300 0.038 0.000 1.249 393 P CA -0.310 62.804 63.100 0.024 0.000 0.810 393 P CB 0.662 32.372 31.700 0.018 0.000 1.008 394 N N -2.180 116.541 118.700 0.036 0.000 2.725 394 N HA -0.140 4.601 4.740 0.003 0.000 0.251 394 N C -0.332 175.230 175.510 0.087 0.000 1.031 394 N CA 0.840 53.917 53.050 0.045 0.000 0.720 394 N CB -1.559 36.946 38.487 0.030 0.000 0.930 394 N HN 0.461 nan 8.380 nan 0.000 0.543 395 T N 0.151 114.762 114.554 0.096 0.000 2.940 395 T HA 0.589 4.941 4.350 0.003 0.000 0.288 395 T C -0.618 174.175 174.700 0.156 0.000 1.033 395 T CA -0.693 61.492 62.100 0.143 0.000 1.033 395 T CB 1.166 70.103 68.868 0.115 0.000 1.079 395 T HN 0.191 nan 8.240 nan 0.000 0.496 396 L N 4.809 126.158 121.223 0.210 0.000 2.265 396 L HA 0.616 4.957 4.340 0.003 0.000 0.288 396 L C -1.081 175.857 176.870 0.113 0.000 1.058 396 L CA -0.105 54.824 54.840 0.149 0.000 0.809 396 L CB 0.699 42.784 42.059 0.043 0.000 1.179 396 L HN 0.360 nan 8.230 nan 0.000 0.429 397 V N 5.176 125.162 119.914 0.120 0.000 2.409 397 V HA 0.522 4.644 4.120 0.003 0.000 0.291 397 V C -0.279 175.944 176.094 0.214 0.000 1.020 397 V CA -0.694 61.700 62.300 0.157 0.000 0.848 397 V CB 1.421 33.310 31.823 0.111 0.000 0.990 397 V HN 0.761 nan 8.190 nan 0.000 0.430 398 E N 4.823 125.094 120.200 0.119 0.000 2.256 398 E HA 0.848 5.199 4.350 0.003 0.000 0.267 398 E C -0.797 175.715 176.600 -0.147 0.000 0.892 398 E CA -0.867 55.567 56.400 0.056 0.000 0.775 398 E CB 2.570 32.326 29.700 0.094 0.000 1.207 398 E HN 0.756 nan 8.360 nan 0.000 0.420 399 M N 0.142 119.570 119.600 -0.287 0.000 2.569 399 M HA 0.764 5.246 4.480 0.003 0.000 0.279 399 M C -1.900 174.369 176.300 -0.052 0.000 1.253 399 M CA -0.702 54.282 55.300 -0.527 0.000 0.867 399 M CB 1.438 33.207 32.600 -1.385 0.000 1.727 399 M HN 0.595 nan 8.290 nan 0.000 0.467 400 W N 0.343 121.490 121.300 -0.254 0.000 3.137 400 W HA 0.841 5.504 4.660 0.003 0.000 0.324 400 W C -1.884 174.636 176.519 0.001 0.000 1.253 400 W CA -0.368 56.905 57.345 -0.120 0.000 1.183 400 W CB 0.803 30.216 29.460 -0.078 0.000 1.424 400 W HN 1.201 nan 8.180 nan 0.000 0.566 401 Q N 1.345 121.213 119.800 0.113 0.000 2.841 401 Q HA 0.764 5.106 4.340 0.003 0.000 0.309 401 Q C -1.429 174.398 176.000 -0.289 0.000 0.868 401 Q CA -1.163 54.585 55.803 -0.090 0.000 0.760 401 Q CB 1.228 29.880 28.738 -0.143 0.000 1.454 401 Q HN 0.988 nan 8.270 nan 0.000 0.449 402 A N 0.809 123.217 122.820 -0.687 0.000 2.239 402 A HA 0.668 4.990 4.320 0.003 0.000 0.303 402 A C -0.351 177.092 177.584 -0.235 0.000 1.114 402 A CA -0.090 51.524 52.037 -0.705 0.000 0.871 402 A CB 0.106 18.558 19.000 -0.912 0.000 1.201 402 A HN 0.790 nan 8.150 nan 0.000 0.506 403 N N -0.839 117.743 118.700 -0.198 0.000 2.418 403 N HA 0.397 5.138 4.740 0.003 0.000 0.283 403 N C 0.841 176.152 175.510 -0.332 0.000 1.267 403 N CA 0.156 52.972 53.050 -0.390 0.000 0.975 403 N CB 0.145 38.490 38.487 -0.237 0.000 1.167 403 N HN 0.635 nan 8.380 nan 0.000 0.581 404 A N -1.326 121.277 122.820 -0.362 0.000 2.076 404 A HA 0.011 4.333 4.320 0.003 0.000 0.220 404 A C 1.726 179.236 177.584 -0.122 0.000 1.160 404 A CA 1.691 53.581 52.037 -0.244 0.000 0.653 404 A CB -1.430 17.428 19.000 -0.235 0.000 0.801 404 A HN 0.829 nan 8.150 nan 0.000 0.455 405 G N -2.634 106.129 108.800 -0.063 0.000 3.126 405 G HA2 0.396 4.358 3.960 0.003 0.000 0.224 405 G HA3 0.396 4.358 3.960 0.003 0.000 0.224 405 G C 1.032 176.053 174.900 0.202 0.000 1.142 405 G CA 0.458 45.588 45.100 0.050 0.000 0.759 405 G HN 1.588 nan 8.290 nan 0.000 0.550 406 G N -0.372 108.513 108.800 0.143 0.000 2.131 406 G HA2 -0.230 3.731 3.960 0.003 0.000 0.223 406 G HA3 -0.230 3.731 3.960 0.003 0.000 0.223 406 G C 0.252 175.396 174.900 0.407 0.000 0.990 406 G CA 0.190 45.453 45.100 0.272 0.000 0.671 406 G HN 0.682 nan 8.290 nan 0.000 0.521 407 R N -0.061 120.579 120.500 0.233 0.000 2.346 407 R HA 0.690 5.032 4.340 0.003 0.000 0.311 407 R C -0.544 175.810 176.300 0.090 0.000 0.983 407 R CA -0.857 55.405 56.100 0.269 0.000 0.880 407 R CB 0.275 30.683 30.300 0.180 0.000 1.100 407 R HN 0.154 nan 8.270 nan 0.000 0.453 408 Y N 2.231 122.606 120.300 0.125 0.000 2.352 408 Y HA 0.366 4.917 4.550 0.002 0.000 0.326 408 Y C 0.766 176.719 175.900 0.088 0.000 1.166 408 Y CA -0.419 57.724 58.100 0.072 0.000 1.182 408 Y CB 1.360 39.823 38.460 0.005 0.000 1.216 408 Y HN 0.388 nan 8.280 nan 0.000 0.474 409 R N 3.875 124.499 120.500 0.208 0.000 3.235 409 R HA 0.136 4.477 4.340 0.003 0.000 0.232 409 R C -1.392 174.996 176.300 0.146 0.000 1.475 409 R CA 0.068 56.225 56.100 0.095 0.000 1.405 409 R CB -0.508 29.743 30.300 -0.082 0.000 1.266 409 R HN 0.676 nan 8.270 nan 0.000 0.650 410 H N 2.004 121.122 119.070 0.080 0.000 3.026 410 H HA 0.126 4.683 4.556 0.003 0.000 0.352 410 H C -0.047 175.306 175.328 0.041 0.000 1.090 410 H CA -0.583 55.486 56.048 0.035 0.000 1.268 410 H CB 1.427 31.187 29.762 -0.005 0.000 1.816 410 H HN 0.320 nan 8.280 nan 0.000 0.518 411 K N 2.360 122.797 120.400 0.062 0.000 2.052 411 K HA -0.245 4.077 4.320 0.003 0.000 0.215 411 K C 1.232 177.981 176.600 0.248 0.000 1.053 411 K CA 2.397 58.754 56.287 0.117 0.000 0.934 411 K CB -0.056 32.455 32.500 0.017 0.000 0.717 411 K HN 0.575 nan 8.250 nan 0.000 0.450 412 N N 0.707 119.686 118.700 0.464 0.000 2.520 412 N HA -0.107 4.635 4.740 0.003 0.000 0.185 412 N C -0.043 175.548 175.510 0.135 0.000 1.068 412 N CA 0.008 53.178 53.050 0.201 0.000 0.911 412 N CB 0.020 38.552 38.487 0.074 0.000 0.961 412 N HN 0.157 nan 8.380 nan 0.000 0.446 413 D N 0.807 121.320 120.400 0.188 0.000 2.365 413 D HA 0.087 4.729 4.640 0.003 0.000 0.237 413 D C 0.055 176.491 176.300 0.227 0.000 1.190 413 D CA -0.237 53.898 54.000 0.225 0.000 0.867 413 D CB 0.483 41.451 40.800 0.280 0.000 1.050 413 D HN -0.070 nan 8.370 nan 0.000 0.491 414 R N 3.464 124.097 120.500 0.222 0.000 2.633 414 R HA 0.077 4.418 4.340 0.003 0.000 0.348 414 R C -0.235 176.193 176.300 0.214 0.000 1.100 414 R CA -0.711 55.493 56.100 0.174 0.000 1.068 414 R CB -1.134 29.238 30.300 0.119 0.000 1.351 414 R HN 0.428 nan 8.270 nan 0.000 0.575 415 Y N 2.486 122.870 120.300 0.141 0.000 2.497 415 Y HA -0.021 4.531 4.550 0.003 0.000 0.334 415 Y C 1.673 177.627 175.900 0.091 0.000 1.199 415 Y CA -0.880 57.278 58.100 0.098 0.000 1.425 415 Y CB 0.871 39.427 38.460 0.161 0.000 1.291 415 Y HN 0.132 nan 8.280 nan 0.000 0.562 416 L N 3.643 124.653 121.223 -0.355 0.000 2.450 416 L HA 0.175 4.516 4.340 0.003 0.000 0.224 416 L C 0.631 177.226 176.870 -0.458 0.000 1.149 416 L CA 0.943 55.580 54.840 -0.339 0.000 0.816 416 L CB -0.989 40.974 42.059 -0.160 0.000 0.932 416 L HN 0.656 nan 8.230 nan 0.000 0.449 417 A N 2.076 124.374 122.820 -0.870 0.000 2.425 417 A HA 0.538 4.860 4.320 0.003 0.000 0.249 417 A C -2.171 175.300 177.584 -0.187 0.000 1.084 417 A CA -1.160 50.611 52.037 -0.445 0.000 0.781 417 A CB -0.367 18.403 19.000 -0.383 0.000 1.019 417 A HN 0.270 nan 8.150 nan 0.000 0.490 418 P HA 0.353 nan 4.420 nan 0.000 0.276 418 P C -0.473 176.828 177.300 0.001 0.000 1.252 418 P CA -0.372 62.708 63.100 -0.033 0.000 0.802 418 P CB 0.627 32.313 31.700 -0.025 0.000 1.035 419 L N 0.848 122.085 121.223 0.024 0.000 2.453 419 L HA 0.248 4.590 4.340 0.003 0.000 0.261 419 L C 0.917 177.809 176.870 0.036 0.000 1.179 419 L CA -0.038 54.825 54.840 0.039 0.000 0.813 419 L CB 0.175 42.265 42.059 0.051 0.000 1.110 419 L HN 0.359 nan 8.230 nan 0.000 0.466 420 D N 2.722 123.150 120.400 0.047 0.000 2.392 420 D HA 0.205 4.846 4.640 0.003 0.000 0.228 420 D C -1.681 174.683 176.300 0.106 0.000 1.074 420 D CA -2.144 51.893 54.000 0.062 0.000 0.838 420 D CB 1.683 42.507 40.800 0.040 0.000 1.067 420 D HN 0.141 nan 8.370 nan 0.000 0.511 421 P HA -0.152 nan 4.420 nan 0.000 0.217 421 P C 0.020 177.511 177.300 0.319 0.000 1.148 421 P CA 1.160 64.379 63.100 0.199 0.000 0.834 421 P CB 0.262 32.040 31.700 0.129 0.000 0.783 422 N N -2.291 116.566 118.700 0.262 0.000 2.238 422 N HA 0.168 4.910 4.740 0.003 0.000 0.222 422 N C -0.549 175.180 175.510 0.364 0.000 1.133 422 N CA -0.278 52.968 53.050 0.326 0.000 0.854 422 N CB -0.005 38.595 38.487 0.189 0.000 1.041 422 N HN 0.069 nan 8.380 nan 0.000 0.510 423 F N -0.353 119.575 119.950 -0.037 0.000 2.518 423 F HA 0.593 5.121 4.527 0.003 0.000 0.323 423 F C 0.924 176.197 175.800 -0.879 0.000 1.129 423 F CA -0.959 56.878 58.000 -0.272 0.000 0.920 423 F CB 1.442 40.336 39.000 -0.176 0.000 1.160 423 F HN -0.078 nan 8.300 nan 0.000 0.440 424 G N 1.913 109.822 108.800 -1.485 0.000 2.641 424 G HA2 0.376 4.337 3.960 0.003 0.000 0.211 424 G HA3 0.376 4.337 3.960 0.003 0.000 0.211 424 G C 0.885 175.186 174.900 -0.998 0.000 1.190 424 G CA 0.252 44.562 45.100 -1.318 0.000 0.842 424 G HN 1.725 nan 8.290 nan 0.000 0.585 425 G N -1.334 106.741 108.800 -1.208 0.000 2.145 425 G HA2 0.025 3.986 3.960 0.003 0.000 0.176 425 G HA3 0.025 3.986 3.960 0.003 0.000 0.176 425 G C -0.304 174.459 174.900 -0.229 0.000 1.013 425 G CA -0.037 44.642 45.100 -0.703 0.000 0.689 425 G HN 1.062 nan 8.290 nan 0.000 0.506 426 V N -0.710 119.076 119.914 -0.213 0.000 2.789 426 V HA 0.999 5.121 4.120 0.003 0.000 0.311 426 V C 0.570 176.629 176.094 -0.059 0.000 1.073 426 V CA -0.033 62.225 62.300 -0.071 0.000 0.921 426 V CB 1.980 33.780 31.823 -0.039 0.000 1.009 426 V HN 1.282 nan 8.190 nan 0.000 0.426 427 G N 2.831 111.597 108.800 -0.057 0.000 2.692 427 G HA2 0.845 4.807 3.960 0.003 0.000 0.291 427 G HA3 0.845 4.807 3.960 0.003 0.000 0.291 427 G C -1.507 173.490 174.900 0.162 0.000 1.423 427 G CA -0.965 44.173 45.100 0.062 0.000 0.843 427 G HN 0.957 nan 8.290 nan 0.000 0.486 428 R N -1.767 119.003 120.500 0.449 0.000 2.604 428 R HA 0.764 5.105 4.340 0.003 0.000 0.270 428 R C -1.554 174.983 176.300 0.394 0.000 1.052 428 R CA -0.818 55.545 56.100 0.438 0.000 0.902 428 R CB 1.396 31.893 30.300 0.328 0.000 1.233 428 R HN 0.943 nan 8.270 nan 0.000 0.455 429 C N 3.016 122.427 119.300 0.186 0.000 2.985 429 C HA 0.639 5.100 4.460 0.003 0.000 0.332 429 C C -1.486 173.372 174.990 -0.220 0.000 1.164 429 C CA -0.779 58.122 59.018 -0.195 0.000 1.347 429 C CB 1.603 29.068 27.740 -0.458 0.000 1.764 429 C HN 0.928 nan 8.230 nan 0.000 0.489 430 L N 5.747 126.709 121.223 -0.435 0.000 2.272 430 L HA 0.597 4.938 4.340 0.003 0.000 0.289 430 L C 0.994 177.783 176.870 -0.134 0.000 1.032 430 L CA 0.545 55.230 54.840 -0.258 0.000 0.810 430 L CB 1.639 43.446 42.059 -0.420 0.000 1.205 430 L HN 0.955 nan 8.230 nan 0.000 0.422 431 T N 0.612 115.158 114.554 -0.012 0.000 2.906 431 T HA 0.211 4.563 4.350 0.003 0.000 0.320 431 T C 0.145 174.851 174.700 0.010 0.000 1.088 431 T CA -0.326 61.798 62.100 0.039 0.000 1.120 431 T CB 0.343 69.262 68.868 0.084 0.000 1.000 431 T HN 0.714 nan 8.240 nan 0.000 0.550 432 D N 0.840 121.260 120.400 0.034 0.000 2.478 432 D HA 0.257 4.898 4.640 0.003 0.000 0.274 432 D C 1.394 177.716 176.300 0.036 0.000 1.234 432 D CA -0.740 53.279 54.000 0.032 0.000 1.069 432 D CB -0.104 40.727 40.800 0.052 0.000 1.113 432 D HN 0.388 nan 8.370 nan 0.000 0.571 433 S N -1.089 114.635 115.700 0.039 0.000 2.402 433 S HA -0.153 4.318 4.470 0.003 0.000 0.233 433 S C 0.977 175.594 174.600 0.029 0.000 1.030 433 S CA 1.261 59.480 58.200 0.033 0.000 1.003 433 S CB -0.322 62.899 63.200 0.036 0.000 0.813 433 S HN 0.501 nan 8.310 nan 0.000 0.477 434 D N -0.133 120.300 120.400 0.055 0.000 2.339 434 D HA 0.214 4.856 4.640 0.003 0.000 0.217 434 D C 1.277 177.456 176.300 -0.203 0.000 1.050 434 D CA 0.550 54.553 54.000 0.006 0.000 0.856 434 D CB 0.393 41.313 40.800 0.201 0.000 0.922 434 D HN 0.486 nan 8.370 nan 0.000 0.518 435 G N 1.078 109.804 108.800 -0.123 0.000 2.143 435 G HA2 -0.291 3.670 3.960 0.003 0.000 0.248 435 G HA3 -0.291 3.670 3.960 0.003 0.000 0.248 435 G C -0.155 174.630 174.900 -0.191 0.000 0.991 435 G CA -0.159 44.853 45.100 -0.146 0.000 0.689 435 G HN 0.256 nan 8.290 nan 0.000 0.522 436 Y N 0.037 120.348 120.300 0.019 0.000 2.308 436 Y HA 0.612 5.163 4.550 0.002 0.000 0.329 436 Y C 0.601 176.502 175.900 0.001 0.000 1.111 436 Y CA -0.674 57.408 58.100 -0.031 0.000 1.179 436 Y CB 0.825 39.239 38.460 -0.077 0.000 1.201 436 Y HN 0.442 nan 8.280 nan 0.000 0.483 437 Y N -0.721 119.653 120.300 0.123 0.000 2.609 437 Y HA 0.848 5.400 4.550 0.002 0.000 0.342 437 Y C -0.987 174.886 175.900 -0.044 0.000 1.058 437 Y CA -1.557 56.519 58.100 -0.040 0.000 1.055 437 Y CB 1.830 40.269 38.460 -0.036 0.000 1.292 437 Y HN 0.481 nan 8.280 nan 0.000 0.476 438 S N 1.356 116.986 115.700 -0.116 0.000 2.542 438 S HA 0.771 5.243 4.470 0.003 0.000 0.276 438 S C -2.002 172.490 174.600 -0.180 0.000 1.148 438 S CA -0.722 57.427 58.200 -0.085 0.000 0.886 438 S CB 0.835 64.008 63.200 -0.045 0.000 1.109 438 S HN 0.645 nan 8.310 nan 0.000 0.458 439 F N 0.955 121.118 119.950 0.355 0.000 2.603 439 F HA 0.725 5.253 4.527 0.002 0.000 0.317 439 F C 0.365 176.295 175.800 0.217 0.000 1.066 439 F CA -0.783 57.395 58.000 0.296 0.000 0.941 439 F CB 2.134 41.285 39.000 0.252 0.000 1.291 439 F HN 0.723 nan 8.300 nan 0.000 0.472 440 R N 1.159 121.879 120.500 0.365 0.000 2.513 440 R HA 0.693 5.035 4.340 0.003 0.000 0.301 440 R C -1.077 175.348 176.300 0.208 0.000 0.968 440 R CA -0.035 56.200 56.100 0.225 0.000 0.872 440 R CB 1.956 32.338 30.300 0.136 0.000 1.177 440 R HN 0.902 nan 8.270 nan 0.000 0.444 441 T N 2.866 117.534 114.554 0.189 0.000 2.637 441 T HA 0.516 4.868 4.350 0.003 0.000 0.303 441 T C -1.499 173.252 174.700 0.085 0.000 1.288 441 T CA -0.572 61.635 62.100 0.179 0.000 1.040 441 T CB 0.756 69.736 68.868 0.187 0.000 1.644 441 T HN 0.508 nan 8.240 nan 0.000 0.480 442 I N -0.102 120.459 120.570 -0.014 0.000 2.603 442 I HA 0.700 4.872 4.170 0.003 0.000 0.300 442 I C -0.307 175.683 176.117 -0.211 0.000 1.017 442 I CA -1.026 60.179 61.300 -0.160 0.000 1.098 442 I CB 1.466 39.282 38.000 -0.307 0.000 1.279 442 I HN 0.543 nan 8.210 nan 0.000 0.437 443 K N 5.689 125.943 120.400 -0.242 0.000 2.383 443 K HA 0.348 4.669 4.320 0.003 0.000 0.286 443 K C -2.249 174.124 176.600 -0.378 0.000 1.051 443 K CA -1.413 54.639 56.287 -0.390 0.000 0.974 443 K CB 0.474 32.676 32.500 -0.497 0.000 0.968 443 K HN 0.520 nan 8.250 nan 0.000 0.475 444 P HA 0.107 nan 4.420 nan 0.000 0.274 444 P C -0.344 176.806 177.300 -0.251 0.000 1.246 444 P CA -0.418 62.498 63.100 -0.307 0.000 0.795 444 P CB 0.970 32.489 31.700 -0.302 0.000 1.006 445 G N 0.625 109.333 108.800 -0.154 0.000 2.461 445 G HA2 0.567 4.529 3.960 0.003 0.000 0.329 445 G HA3 0.567 4.529 3.960 0.003 0.000 0.329 445 G C -2.758 172.184 174.900 0.070 0.000 1.170 445 G CA -1.749 43.327 45.100 -0.041 0.000 0.935 445 G HN 0.287 nan 8.290 nan 0.000 0.492 446 P HA 0.139 nan 4.420 nan 0.000 0.269 446 P C -1.351 176.197 177.300 0.414 0.000 1.217 446 P CA 0.096 63.374 63.100 0.297 0.000 0.783 446 P CB 0.381 32.256 31.700 0.291 0.000 0.898 447 Y N 2.749 123.204 120.300 0.258 0.000 2.373 447 Y HA 0.461 5.013 4.550 0.002 0.000 0.336 447 Y C -2.756 173.079 175.900 -0.107 0.000 0.979 447 Y CA -2.826 55.294 58.100 0.032 0.000 1.080 447 Y CB 1.829 40.367 38.460 0.130 0.000 1.190 447 Y HN 0.265 nan 8.280 nan 0.000 0.446 448 P HA 0.215 nan 4.420 nan 0.000 0.284 448 P C -1.264 175.503 177.300 -0.888 0.000 1.253 448 P CA 0.139 62.410 63.100 -1.382 0.000 0.800 448 P CB 0.862 31.445 31.700 -1.863 0.000 0.961 449 W N 1.849 122.707 121.300 -0.737 0.000 3.167 449 W HA 0.421 5.082 4.660 0.002 0.000 0.324 449 W C -1.060 175.305 176.519 -0.257 0.000 1.230 449 W CA -1.226 55.880 57.345 -0.398 0.000 1.184 449 W CB 0.571 29.959 29.460 -0.120 0.000 1.414 449 W HN 0.201 nan 8.180 nan 0.000 0.551 450 R N 2.940 123.342 120.500 -0.163 0.000 2.612 450 R HA 0.099 4.440 4.340 0.003 0.000 0.273 450 R C -0.161 175.924 176.300 -0.359 0.000 1.376 450 R CA 0.157 56.106 56.100 -0.252 0.000 1.171 450 R CB 0.056 30.290 30.300 -0.110 0.000 1.151 450 R HN 0.503 nan 8.270 nan 0.000 0.560 451 N N 0.844 119.145 118.700 -0.665 0.000 2.833 451 N HA 0.152 4.894 4.740 0.003 0.000 0.168 451 N C 0.532 175.802 175.510 -0.399 0.000 1.383 451 N CA 0.319 52.969 53.050 -0.667 0.000 1.103 451 N CB 0.199 37.878 38.487 -1.346 0.000 1.235 451 N HN 0.366 nan 8.380 nan 0.000 0.437 452 G N -0.349 108.203 108.800 -0.412 0.000 2.588 452 G HA2 0.317 4.279 3.960 0.003 0.000 0.281 452 G HA3 0.317 4.279 3.960 0.003 0.000 0.281 452 G C -1.809 172.949 174.900 -0.236 0.000 1.236 452 G CA -0.731 44.229 45.100 -0.233 0.000 0.969 452 G HN 0.332 nan 8.290 nan 0.000 0.504 453 P HA -0.020 nan 4.420 nan 0.000 0.226 453 P C 0.502 177.731 177.300 -0.118 0.000 1.153 453 P CA 1.016 64.042 63.100 -0.123 0.000 0.777 453 P CB 0.369 32.026 31.700 -0.072 0.000 0.794 454 N N -0.176 118.464 118.700 -0.101 0.000 2.646 454 N HA 0.075 4.816 4.740 0.003 0.000 0.296 454 N C -1.373 174.151 175.510 0.024 0.000 1.886 454 N CA -0.199 52.847 53.050 -0.006 0.000 0.855 454 N CB -0.172 38.378 38.487 0.106 0.000 1.336 454 N HN -0.262 nan 8.380 nan 0.000 0.496 455 D N 0.248 120.513 120.400 -0.224 0.000 2.210 455 D HA 0.319 4.961 4.640 0.003 0.000 0.249 455 D C -0.586 175.601 176.300 -0.187 0.000 1.078 455 D CA 0.273 54.159 54.000 -0.189 0.000 0.875 455 D CB 0.715 41.191 40.800 -0.540 0.000 1.175 455 D HN 0.227 nan 8.370 nan 0.000 0.440 456 W N 1.936 123.337 121.300 0.167 0.000 2.715 456 W HA 0.303 4.965 4.660 0.003 0.000 0.331 456 W C 0.227 176.921 176.519 0.292 0.000 1.031 456 W CA -0.908 56.571 57.345 0.223 0.000 1.237 456 W CB 1.148 30.658 29.460 0.083 0.000 1.378 456 W HN -0.117 nan 8.180 nan 0.000 0.454 457 R N 3.076 123.853 120.500 0.462 0.000 2.438 457 R HA 0.309 4.651 4.340 0.003 0.000 0.287 457 R C -2.231 174.264 176.300 0.325 0.000 1.077 457 R CA -2.140 54.106 56.100 0.244 0.000 1.034 457 R CB -0.029 30.336 30.300 0.109 0.000 0.993 457 R HN 0.119 nan 8.270 nan 0.000 0.459 458 P HA 0.067 nan 4.420 nan 0.000 0.272 458 P C -0.692 176.839 177.300 0.385 0.000 1.230 458 P CA -0.362 62.892 63.100 0.256 0.000 0.788 458 P CB 0.481 32.275 31.700 0.156 0.000 0.949 459 A N 2.448 125.428 122.820 0.268 0.000 2.546 459 A HA 0.325 4.647 4.320 0.003 0.000 0.243 459 A C 0.382 178.171 177.584 0.342 0.000 1.063 459 A CA 0.565 52.710 52.037 0.180 0.000 0.757 459 A CB -0.779 18.216 19.000 -0.008 0.000 0.991 459 A HN 0.802 nan 8.150 nan 0.000 0.503 460 H N -0.227 118.891 119.070 0.080 0.000 3.017 460 H HA 0.654 5.211 4.556 0.002 0.000 0.346 460 H C -1.898 173.273 175.328 -0.261 0.000 1.286 460 H CA -1.198 54.731 56.048 -0.199 0.000 1.120 460 H CB 0.998 30.469 29.762 -0.484 0.000 1.860 460 H HN 0.455 nan 8.280 nan 0.000 0.542 461 I N 2.429 122.763 120.570 -0.393 0.000 2.436 461 I HA 0.187 4.358 4.170 0.003 0.000 0.289 461 I C -0.068 175.786 176.117 -0.438 0.000 1.010 461 I CA -0.685 60.399 61.300 -0.359 0.000 1.098 461 I CB 1.766 39.657 38.000 -0.183 0.000 1.266 461 I HN 0.454 nan 8.210 nan 0.000 0.434 462 H N 5.792 124.489 119.070 -0.621 0.000 2.610 462 H HA 0.354 4.912 4.556 0.003 0.000 0.336 462 H C -1.162 173.695 175.328 -0.786 0.000 1.087 462 H CA 0.324 55.819 56.048 -0.921 0.000 1.405 462 H CB 1.298 29.802 29.762 -2.096 0.000 1.460 462 H HN 0.295 nan 8.280 nan 0.000 0.538 463 F N -0.072 119.603 119.950 -0.459 0.000 2.563 463 F HA 0.446 4.975 4.527 0.003 0.000 0.316 463 F C 0.482 176.282 175.800 -0.000 0.000 1.076 463 F CA -0.623 57.263 58.000 -0.190 0.000 0.921 463 F CB 2.468 41.423 39.000 -0.074 0.000 1.209 463 F HN 0.560 nan 8.300 nan 0.000 0.462 464 G N 3.097 112.060 108.800 0.272 0.000 2.666 464 G HA2 0.688 4.650 3.960 0.003 0.000 0.303 464 G HA3 0.688 4.650 3.960 0.003 0.000 0.303 464 G C -1.863 173.158 174.900 0.202 0.000 1.412 464 G CA -0.500 44.755 45.100 0.259 0.000 0.979 464 G HN 0.387 nan 8.290 nan 0.000 0.507 465 I N 1.628 122.301 120.570 0.171 0.000 2.498 465 I HA 0.308 4.479 4.170 0.003 0.000 0.290 465 I C 1.231 177.421 176.117 0.121 0.000 1.032 465 I CA -0.681 60.704 61.300 0.141 0.000 1.073 465 I CB 2.151 40.226 38.000 0.124 0.000 1.251 465 I HN 0.543 nan 8.210 nan 0.000 0.426 466 S N 3.956 119.737 115.700 0.136 0.000 2.336 466 S HA 0.427 4.899 4.470 0.003 0.000 0.216 466 S C 1.162 175.826 174.600 0.107 0.000 1.032 466 S CA 0.490 58.785 58.200 0.160 0.000 0.973 466 S CB -0.757 62.622 63.200 0.299 0.000 0.888 466 S HN 1.498 nan 8.310 nan 0.000 0.455 467 G N 1.897 110.763 108.800 0.109 0.000 2.741 467 G HA2 -0.140 3.821 3.960 0.003 0.000 0.222 467 G HA3 -0.140 3.821 3.960 0.003 0.000 0.222 467 G C -2.042 172.896 174.900 0.065 0.000 1.364 467 G CA -0.226 44.919 45.100 0.076 0.000 0.866 467 G HN 0.395 nan 8.290 nan 0.000 0.555 468 P HA 0.122 nan 4.420 nan 0.000 0.226 468 P C 0.844 178.144 177.300 -0.001 0.000 1.153 468 P CA 1.973 65.118 63.100 0.075 0.000 0.777 468 P CB 0.047 31.866 31.700 0.199 0.000 0.794 469 S N -1.307 114.312 115.700 -0.134 0.000 2.656 469 S HA 0.358 4.829 4.470 0.003 0.000 0.273 469 S C 0.848 175.341 174.600 -0.178 0.000 1.168 469 S CA -0.736 57.349 58.200 -0.191 0.000 0.817 469 S CB 0.283 63.266 63.200 -0.363 0.000 1.146 469 S HN -0.003 nan 8.310 nan 0.000 0.475 470 I N -1.269 119.222 120.570 -0.132 0.000 3.001 470 I HA 0.258 4.429 4.170 0.003 0.000 0.268 470 I C 1.909 177.950 176.117 -0.127 0.000 1.267 470 I CA 0.997 62.247 61.300 -0.084 0.000 1.472 470 I CB -0.563 37.413 38.000 -0.040 0.000 1.089 470 I HN 0.653 nan 8.210 nan 0.000 0.468 471 A N 1.898 124.570 122.820 -0.247 0.000 1.970 471 A HA -0.101 4.221 4.320 0.003 0.000 0.216 471 A C 2.401 179.831 177.584 -0.256 0.000 1.170 471 A CA 1.847 53.721 52.037 -0.272 0.000 0.645 471 A CB -0.960 17.809 19.000 -0.384 0.000 0.816 471 A HN 0.620 nan 8.150 nan 0.000 0.447 472 T N -2.495 111.871 114.554 -0.314 0.000 3.044 472 T HA 0.140 4.492 4.350 0.003 0.000 0.250 472 T C 0.822 175.493 174.700 -0.048 0.000 1.081 472 T CA 0.438 62.441 62.100 -0.161 0.000 1.040 472 T CB -0.372 68.399 68.868 -0.162 0.000 0.962 472 T HN 0.310 nan 8.240 nan 0.000 0.506 473 K N 1.583 121.959 120.400 -0.041 0.000 2.484 473 K HA 0.340 4.661 4.320 0.003 0.000 0.280 473 K C -0.795 175.827 176.600 0.037 0.000 1.013 473 K CA -0.296 56.003 56.287 0.020 0.000 1.029 473 K CB 0.060 32.579 32.500 0.031 0.000 0.902 473 K HN 0.350 nan 8.250 nan 0.000 0.481 474 L N 4.957 126.224 121.223 0.073 0.000 2.466 474 L HA 0.579 4.921 4.340 0.003 0.000 0.258 474 L C -1.633 175.313 176.870 0.127 0.000 0.973 474 L CA -0.551 54.344 54.840 0.090 0.000 0.826 474 L CB 1.736 43.856 42.059 0.101 0.000 1.372 474 L HN 0.791 nan 8.230 nan 0.000 0.409 475 I N 3.056 123.706 120.570 0.133 0.000 2.465 475 I HA 0.644 4.816 4.170 0.003 0.000 0.291 475 I C -0.237 175.962 176.117 0.138 0.000 1.014 475 I CA -0.183 61.219 61.300 0.169 0.000 1.093 475 I CB 2.149 40.276 38.000 0.212 0.000 1.267 475 I HN 0.686 nan 8.210 nan 0.000 0.431 476 T N 4.364 118.991 114.554 0.121 0.000 2.626 476 T HA 0.498 4.850 4.350 0.003 0.000 0.299 476 T C -1.833 172.824 174.700 -0.072 0.000 1.181 476 T CA -0.470 61.664 62.100 0.056 0.000 1.053 476 T CB 1.863 70.791 68.868 0.100 0.000 1.566 476 T HN 0.599 nan 8.240 nan 0.000 0.486 477 Q N 0.905 120.575 119.800 -0.216 0.000 2.345 477 Q HA 0.579 4.921 4.340 0.003 0.000 0.275 477 Q C -1.485 174.045 176.000 -0.782 0.000 1.063 477 Q CA -0.690 54.783 55.803 -0.549 0.000 0.819 477 Q CB 3.070 31.360 28.738 -0.746 0.000 1.356 477 Q HN 0.616 nan 8.270 nan 0.000 0.418 478 L N 2.068 122.706 121.223 -0.974 0.000 2.309 478 L HA 0.572 4.913 4.340 0.003 0.000 0.282 478 L C -1.631 174.520 176.870 -1.197 0.000 1.036 478 L CA -0.503 53.568 54.840 -1.282 0.000 0.806 478 L CB 0.656 41.844 42.059 -1.452 0.000 1.220 478 L HN 0.613 nan 8.230 nan 0.000 0.429 479 Y N 2.952 122.903 120.300 -0.582 0.000 2.549 479 Y HA 0.522 5.074 4.550 0.003 0.000 0.339 479 Y C -0.701 174.871 175.900 -0.547 0.000 1.053 479 Y CA -0.636 57.236 58.100 -0.380 0.000 1.105 479 Y CB 1.490 39.851 38.460 -0.164 0.000 1.258 479 Y HN 0.332 nan 8.280 nan 0.000 0.478 480 F N 0.310 120.249 119.950 -0.020 0.000 2.420 480 F HA 0.269 4.798 4.527 0.002 0.000 0.342 480 F C 0.470 176.287 175.800 0.029 0.000 1.113 480 F CA -1.263 56.668 58.000 -0.114 0.000 1.059 480 F CB 1.095 39.918 39.000 -0.294 0.000 1.128 480 F HN 0.452 nan 8.300 nan 0.000 0.475 481 E N 1.864 122.222 120.200 0.262 0.000 2.652 481 E HA 0.210 4.562 4.350 0.003 0.000 0.255 481 E C 1.220 177.936 176.600 0.193 0.000 0.952 481 E CA 1.119 57.654 56.400 0.225 0.000 0.947 481 E CB 0.094 29.963 29.700 0.282 0.000 0.912 481 E HN 0.934 nan 8.360 nan 0.000 0.489 482 G N 4.098 112.972 108.800 0.123 0.000 2.179 482 G HA2 -0.304 3.657 3.960 0.003 0.000 0.260 482 G HA3 -0.304 3.657 3.960 0.003 0.000 0.260 482 G C 0.096 175.037 174.900 0.068 0.000 0.977 482 G CA 0.166 45.317 45.100 0.086 0.000 0.641 482 G HN 0.744 nan 8.290 nan 0.000 0.533 483 D N 1.498 121.948 120.400 0.084 0.000 2.451 483 D HA 0.217 4.858 4.640 0.003 0.000 0.254 483 D C 0.090 176.406 176.300 0.026 0.000 1.204 483 D CA -0.882 53.156 54.000 0.063 0.000 0.896 483 D CB 1.210 42.074 40.800 0.106 0.000 1.136 483 D HN 0.239 nan 8.370 nan 0.000 0.499 484 P HA -0.087 nan 4.420 nan 0.000 0.223 484 P C 1.688 178.982 177.300 -0.011 0.000 1.151 484 P CA 0.581 63.677 63.100 -0.007 0.000 0.787 484 P CB 0.321 32.011 31.700 -0.017 0.000 0.788 485 L N -1.111 120.112 121.223 -0.000 0.000 2.217 485 L HA -0.061 4.280 4.340 0.003 0.000 0.211 485 L C 2.625 179.481 176.870 -0.023 0.000 1.107 485 L CA 0.594 55.442 54.840 0.014 0.000 0.783 485 L CB -0.737 41.359 42.059 0.062 0.000 0.919 485 L HN -0.142 nan 8.230 nan 0.000 0.442 486 I N 0.963 121.495 120.570 -0.064 0.000 2.074 486 I HA -0.276 3.896 4.170 0.003 0.000 0.238 486 I C -0.241 175.782 176.117 -0.158 0.000 1.037 486 I CA 1.816 63.013 61.300 -0.173 0.000 1.301 486 I CB -1.729 36.166 38.000 -0.176 0.000 1.016 486 I HN 0.265 nan 8.210 nan 0.000 0.400 487 P HA -0.117 nan 4.420 nan 0.000 0.234 487 P C 1.229 178.501 177.300 -0.048 0.000 1.167 487 P CA 1.523 64.580 63.100 -0.072 0.000 0.763 487 P CB -0.022 31.649 31.700 -0.047 0.000 0.835 488 M N -1.892 117.690 119.600 -0.030 0.000 2.333 488 M HA 0.124 4.605 4.480 0.003 0.000 0.257 488 M C 0.859 177.174 176.300 0.025 0.000 1.078 488 M CA -0.138 55.164 55.300 0.003 0.000 1.005 488 M CB 0.130 32.745 32.600 0.025 0.000 1.444 488 M HN -0.123 nan 8.290 nan 0.000 0.496 489 C N 3.417 122.714 119.300 -0.006 0.000 2.482 489 C HA 0.252 4.714 4.460 0.003 0.000 0.378 489 C C -1.101 173.895 174.990 0.011 0.000 1.284 489 C CA -1.467 57.566 59.018 0.026 0.000 1.826 489 C CB 0.420 28.133 27.740 -0.045 0.000 2.473 489 C HN 0.258 nan 8.230 nan 0.000 0.562 490 P HA -0.107 nan 4.420 nan 0.000 0.218 490 P C 1.366 178.677 177.300 0.018 0.000 1.148 490 P CA 1.615 64.771 63.100 0.094 0.000 0.822 490 P CB 0.067 31.873 31.700 0.176 0.000 0.784 491 I N -1.638 118.872 120.570 -0.099 0.000 2.286 491 I HA -0.154 4.018 4.170 0.003 0.000 0.245 491 I C 2.124 178.142 176.117 -0.165 0.000 1.104 491 I CA 1.015 62.146 61.300 -0.281 0.000 1.397 491 I CB -0.514 37.169 38.000 -0.530 0.000 1.072 491 I HN -0.185 nan 8.210 nan 0.000 0.417 492 V N 1.020 120.822 119.914 -0.186 0.000 2.343 492 V HA -0.268 3.854 4.120 0.003 0.000 0.247 492 V C 2.192 178.205 176.094 -0.136 0.000 1.051 492 V CA 1.764 63.931 62.300 -0.222 0.000 1.036 492 V CB -0.632 30.960 31.823 -0.385 0.000 0.654 492 V HN 0.376 nan 8.190 nan 0.000 0.451 493 K N 0.835 121.178 120.400 -0.095 0.000 2.515 493 K HA -0.087 4.235 4.320 0.003 0.000 0.196 493 K C 2.169 178.755 176.600 -0.025 0.000 1.038 493 K CA 1.200 57.454 56.287 -0.055 0.000 0.967 493 K CB -0.232 32.251 32.500 -0.028 0.000 0.780 493 K HN 0.668 nan 8.250 nan 0.000 0.483 494 S N 0.724 116.416 115.700 -0.013 0.000 2.442 494 S HA -0.074 4.398 4.470 0.003 0.000 0.236 494 S C 0.895 175.493 174.600 -0.003 0.000 1.007 494 S CA 0.434 58.653 58.200 0.032 0.000 0.965 494 S CB -0.376 62.868 63.200 0.073 0.000 0.773 494 S HN 0.151 nan 8.310 nan 0.000 0.504 495 I N 1.913 122.451 120.570 -0.053 0.000 2.312 495 I HA 0.327 4.498 4.170 0.003 0.000 0.291 495 I C 1.397 177.447 176.117 -0.112 0.000 1.031 495 I CA -0.321 60.913 61.300 -0.109 0.000 1.293 495 I CB 1.250 39.141 38.000 -0.180 0.000 1.403 495 I HN 0.205 nan 8.210 nan 0.000 0.484 496 A N 5.363 128.126 122.820 -0.094 0.000 1.969 496 A HA -0.140 4.182 4.320 0.003 0.000 0.218 496 A C 1.102 178.632 177.584 -0.090 0.000 1.169 496 A CA 0.959 52.956 52.037 -0.067 0.000 0.635 496 A CB -0.384 18.600 19.000 -0.027 0.000 0.810 496 A HN 0.818 nan 8.150 nan 0.000 0.445 497 N N 0.143 118.747 118.700 -0.159 0.000 2.426 497 N HA 0.253 4.995 4.740 0.003 0.000 0.257 497 N C -1.919 173.465 175.510 -0.209 0.000 1.002 497 N CA -1.911 51.041 53.050 -0.163 0.000 0.942 497 N CB 1.546 39.937 38.487 -0.159 0.000 1.112 497 N HN -0.041 nan 8.380 nan 0.000 0.499 498 P HA -0.155 nan 4.420 nan 0.000 0.221 498 P C 0.239 177.483 177.300 -0.094 0.000 1.145 498 P CA 1.301 64.345 63.100 -0.095 0.000 0.795 498 P CB 0.323 31.995 31.700 -0.046 0.000 0.775 499 E N -0.252 119.899 120.200 -0.081 0.000 2.208 499 E HA -0.018 4.334 4.350 0.003 0.000 0.193 499 E C 2.193 178.735 176.600 -0.097 0.000 0.988 499 E CA 0.931 57.337 56.400 0.010 0.000 0.828 499 E CB -0.399 29.415 29.700 0.189 0.000 0.763 499 E HN 0.193 nan 8.360 nan 0.000 0.478 500 A N 0.493 122.983 122.820 -0.549 0.000 1.970 500 A HA -0.068 4.253 4.320 0.003 0.000 0.216 500 A C 2.358 179.727 177.584 -0.358 0.000 1.170 500 A CA 0.628 52.126 52.037 -0.899 0.000 0.645 500 A CB -0.298 17.662 19.000 -1.734 0.000 0.816 500 A HN 0.110 nan 8.150 nan 0.000 0.447 501 V N 0.228 119.990 119.914 -0.254 0.000 2.407 501 V HA -0.253 3.869 4.120 0.003 0.000 0.248 501 V C 2.608 178.679 176.094 -0.038 0.000 1.055 501 V CA 1.893 64.114 62.300 -0.131 0.000 1.049 501 V CB -0.732 31.012 31.823 -0.132 0.000 0.662 501 V HN 0.528 nan 8.190 nan 0.000 0.455 502 Q N -0.265 119.520 119.800 -0.024 0.000 2.234 502 Q HA -0.254 4.088 4.340 0.003 0.000 0.206 502 Q C 2.190 178.235 176.000 0.075 0.000 0.980 502 Q CA 1.483 57.305 55.803 0.032 0.000 0.869 502 Q CB -0.316 28.447 28.738 0.041 0.000 0.912 502 Q HN 0.685 nan 8.270 nan 0.000 0.436 503 Q N -0.322 119.525 119.800 0.078 0.000 2.369 503 Q HA 0.034 4.375 4.340 0.003 0.000 0.206 503 Q C 1.647 177.757 176.000 0.183 0.000 0.963 503 Q CA 0.305 56.174 55.803 0.110 0.000 0.894 503 Q CB 0.265 29.081 28.738 0.130 0.000 0.965 503 Q HN 0.356 nan 8.270 nan 0.000 0.475 504 L N 0.242 121.580 121.223 0.190 0.000 2.567 504 L HA 0.186 4.527 4.340 0.003 0.000 0.225 504 L C 0.416 177.391 176.870 0.174 0.000 1.119 504 L CA 0.019 55.012 54.840 0.255 0.000 0.871 504 L CB 0.312 42.511 42.059 0.234 0.000 1.036 504 L HN 0.105 nan 8.230 nan 0.000 0.459 505 I N 0.767 121.435 120.570 0.163 0.000 2.315 505 I HA 0.279 4.450 4.170 0.003 0.000 0.291 505 I C 0.552 176.733 176.117 0.107 0.000 1.006 505 I CA -0.380 60.971 61.300 0.084 0.000 1.265 505 I CB 1.433 39.488 38.000 0.092 0.000 1.387 505 I HN -0.067 nan 8.210 nan 0.000 0.475 506 A N 7.846 130.640 122.820 -0.042 0.000 2.363 506 A HA 0.443 4.765 4.320 0.003 0.000 0.270 506 A C -0.103 177.639 177.584 0.262 0.000 1.121 506 A CA -0.562 51.525 52.037 0.082 0.000 0.800 506 A CB 0.321 19.203 19.000 -0.197 0.000 1.052 506 A HN 0.589 nan 8.150 nan 0.000 0.493 507 K N 1.903 122.469 120.400 0.278 0.000 2.110 507 K HA 0.343 4.665 4.320 0.003 0.000 0.263 507 K C -0.525 176.161 176.600 0.143 0.000 0.975 507 K CA -0.894 55.528 56.287 0.224 0.000 0.895 507 K CB 1.705 34.278 32.500 0.122 0.000 1.060 507 K HN 0.568 nan 8.250 nan 0.000 0.448 508 L N 2.106 123.307 121.223 -0.037 0.000 2.540 508 L HA -0.026 4.315 4.340 0.003 0.000 0.276 508 L C -0.142 176.585 176.870 -0.239 0.000 1.212 508 L CA 0.898 55.466 54.840 -0.453 0.000 0.893 508 L CB -0.032 41.868 42.059 -0.266 0.000 1.138 508 L HN 0.541 nan 8.230 nan 0.000 0.491 509 D N 4.792 125.029 120.400 -0.271 0.000 2.412 509 D HA 0.164 4.806 4.640 0.003 0.000 0.276 509 D C 0.798 177.036 176.300 -0.102 0.000 1.196 509 D CA -0.349 53.582 54.000 -0.115 0.000 0.905 509 D CB 0.612 41.382 40.800 -0.050 0.000 1.081 509 D HN 0.479 nan 8.370 nan 0.000 0.502 510 M N 1.075 120.622 119.600 -0.089 0.000 2.279 510 M HA -0.097 4.384 4.480 0.003 0.000 0.264 510 M C 1.193 177.467 176.300 -0.043 0.000 1.062 510 M CA 0.800 56.061 55.300 -0.065 0.000 1.099 510 M CB -0.618 31.951 32.600 -0.052 0.000 1.394 510 M HN 0.372 nan 8.290 nan 0.000 0.426 511 N N 0.434 119.111 118.700 -0.039 0.000 2.309 511 N HA -0.133 4.609 4.740 0.003 0.000 0.182 511 N C 1.084 176.575 175.510 -0.031 0.000 1.018 511 N CA 0.977 54.008 53.050 -0.031 0.000 0.876 511 N CB -0.366 38.105 38.487 -0.027 0.000 0.972 511 N HN 0.376 nan 8.380 nan 0.000 0.434 512 N N 0.341 119.022 118.700 -0.032 0.000 2.280 512 N HA 0.159 4.901 4.740 0.003 0.000 0.192 512 N C -0.338 175.164 175.510 -0.013 0.000 1.109 512 N CA -0.193 52.842 53.050 -0.026 0.000 0.855 512 N CB 0.332 38.805 38.487 -0.024 0.000 0.974 512 N HN 0.153 nan 8.380 nan 0.000 0.482 513 A N 0.145 122.955 122.820 -0.018 0.000 2.386 513 A HA 0.368 4.689 4.320 0.003 0.000 0.248 513 A C -0.180 177.402 177.584 -0.003 0.000 1.082 513 A CA -0.255 51.777 52.037 -0.009 0.000 0.789 513 A CB 0.189 19.176 19.000 -0.023 0.000 1.025 513 A HN 0.236 nan 8.150 nan 0.000 0.490 514 N N 1.814 120.518 118.700 0.007 0.000 2.501 514 N HA 0.399 5.140 4.740 0.003 0.000 0.245 514 N C -2.858 172.655 175.510 0.004 0.000 0.974 514 N CA -1.485 51.569 53.050 0.007 0.000 0.941 514 N CB 1.027 39.523 38.487 0.015 0.000 1.122 514 N HN 0.282 nan 8.380 nan 0.000 0.507 515 P HA -0.022 nan 4.420 nan 0.000 0.264 515 P C 0.424 177.725 177.300 0.001 0.000 1.179 515 P CA 0.210 63.309 63.100 -0.002 0.000 0.763 515 P CB 0.383 32.081 31.700 -0.003 0.000 0.806 516 M N -0.480 119.120 119.600 0.000 0.000 2.762 516 M HA -0.252 4.230 4.480 0.003 0.000 0.190 516 M C 0.252 176.555 176.300 0.004 0.000 0.586 516 M CA 1.345 56.645 55.300 0.001 0.000 0.620 516 M CB -2.189 30.412 32.600 0.001 0.000 2.269 516 M HN 0.509 nan 8.290 nan 0.000 0.563 517 D N -0.581 119.823 120.400 0.007 0.000 3.018 517 D HA 0.255 4.896 4.640 0.003 0.000 0.198 517 D C 0.118 176.427 176.300 0.015 0.000 1.474 517 D CA 1.597 55.604 54.000 0.011 0.000 1.429 517 D CB 0.800 41.609 40.800 0.014 0.000 1.289 517 D HN 0.604 nan 8.370 nan 0.000 0.310 518 C N 0.610 119.923 119.300 0.020 0.000 3.285 518 C HA 0.774 5.236 4.460 0.003 0.000 0.325 518 C C -0.116 174.893 174.990 0.031 0.000 1.304 518 C CA -1.248 57.789 59.018 0.032 0.000 1.319 518 C CB 0.296 28.064 27.740 0.048 0.000 1.640 518 C HN 0.311 nan 8.230 nan 0.000 0.477 519 L N 1.727 122.976 121.223 0.044 0.000 2.488 519 L HA 0.827 5.168 4.340 0.003 0.000 0.249 519 L C 0.696 177.602 176.870 0.060 0.000 1.151 519 L CA -0.022 54.833 54.840 0.025 0.000 0.806 519 L CB 1.020 43.089 42.059 0.018 0.000 1.261 519 L HN 1.118 nan 8.230 nan 0.000 0.484 520 A N -0.210 122.605 122.820 -0.008 0.000 2.549 520 A HA 0.728 5.050 4.320 0.003 0.000 0.297 520 A C -1.969 175.558 177.584 -0.095 0.000 1.061 520 A CA -0.341 51.726 52.037 0.051 0.000 0.690 520 A CB 1.223 20.247 19.000 0.041 0.000 1.287 520 A HN 0.472 nan 8.150 nan 0.000 0.402 521 Y N -0.035 120.350 120.300 0.143 0.000 2.477 521 Y HA 0.703 5.254 4.550 0.002 0.000 0.347 521 Y C 0.194 176.176 175.900 0.136 0.000 0.981 521 Y CA -0.475 57.715 58.100 0.151 0.000 1.033 521 Y CB 2.329 40.914 38.460 0.208 0.000 1.245 521 Y HN 0.793 nan 8.280 nan 0.000 0.455 522 R N 2.726 123.383 120.500 0.262 0.000 2.387 522 R HA 0.595 4.936 4.340 0.003 0.000 0.314 522 R C -2.312 174.158 176.300 0.283 0.000 0.958 522 R CA -0.527 55.693 56.100 0.199 0.000 0.846 522 R CB 0.547 30.914 30.300 0.112 0.000 1.147 522 R HN 0.534 nan 8.270 nan 0.000 0.447 523 F N 4.172 124.165 119.950 0.072 0.000 2.659 523 F HA 0.417 4.945 4.527 0.002 0.000 0.342 523 F C -1.388 174.459 175.800 0.077 0.000 1.168 523 F CA -1.030 56.988 58.000 0.030 0.000 1.003 523 F CB 1.332 40.302 39.000 -0.051 0.000 1.267 523 F HN 0.562 nan 8.300 nan 0.000 0.463 524 D N 6.273 126.487 120.400 -0.311 0.000 2.193 524 D HA 0.520 5.161 4.640 0.003 0.000 0.249 524 D C -0.300 175.677 176.300 -0.539 0.000 1.034 524 D CA 0.135 53.968 54.000 -0.277 0.000 0.902 524 D CB 2.329 43.047 40.800 -0.137 0.000 1.182 524 D HN 0.412 nan 8.370 nan 0.000 0.436 525 I N 0.953 121.316 120.570 -0.344 0.000 2.465 525 I HA 0.284 4.456 4.170 0.003 0.000 0.291 525 I C -0.551 175.479 176.117 -0.144 0.000 1.014 525 I CA -0.994 60.115 61.300 -0.319 0.000 1.093 525 I CB 2.157 40.003 38.000 -0.256 0.000 1.267 525 I HN -0.091 nan 8.210 nan 0.000 0.431 526 V N 6.843 126.693 119.914 -0.106 0.000 2.357 526 V HA 0.458 4.579 4.120 0.003 0.000 0.284 526 V C 0.072 176.164 176.094 -0.004 0.000 1.018 526 V CA -0.519 61.750 62.300 -0.050 0.000 0.841 526 V CB 1.409 33.197 31.823 -0.057 0.000 0.991 526 V HN 0.487 nan 8.190 nan 0.000 0.437 527 L N 3.825 125.060 121.223 0.018 0.000 2.358 527 L HA 0.610 4.952 4.340 0.003 0.000 0.268 527 L C 0.701 177.615 176.870 0.073 0.000 1.032 527 L CA -1.026 53.849 54.840 0.057 0.000 0.805 527 L CB 1.174 43.273 42.059 0.067 0.000 1.253 527 L HN 0.535 nan 8.230 nan 0.000 0.452 528 R N 0.586 121.149 120.500 0.106 0.000 2.523 528 R HA 0.033 4.374 4.340 0.003 0.000 0.281 528 R C 0.339 176.765 176.300 0.210 0.000 0.969 528 R CA 0.078 56.264 56.100 0.144 0.000 1.093 528 R CB -0.024 30.394 30.300 0.197 0.000 0.917 528 R HN 0.815 nan 8.270 nan 0.000 0.408 529 G N 2.029 110.878 108.800 0.081 0.000 2.380 529 G HA2 -0.019 3.942 3.960 0.003 0.000 0.242 529 G HA3 -0.019 3.942 3.960 0.003 0.000 0.242 529 G C -0.552 174.506 174.900 0.263 0.000 1.298 529 G CA -0.312 44.836 45.100 0.080 0.000 0.878 529 G HN 0.579 nan 8.290 nan 0.000 0.542 530 Q N 0.882 120.838 119.800 0.261 0.000 2.312 530 Q HA 0.602 4.944 4.340 0.003 0.000 0.263 530 Q C 0.076 175.973 176.000 -0.172 0.000 0.995 530 Q CA -0.964 54.717 55.803 -0.203 0.000 0.853 530 Q CB 1.227 29.860 28.738 -0.176 0.000 1.300 530 Q HN 0.785 nan 8.270 nan 0.000 0.448 531 R N -0.070 120.238 120.500 -0.320 0.000 2.799 531 R HA 0.756 5.097 4.340 0.003 0.000 0.270 531 R C -1.246 174.868 176.300 -0.309 0.000 1.010 531 R CA -0.873 55.039 56.100 -0.312 0.000 0.916 531 R CB 0.716 30.871 30.300 -0.243 0.000 1.228 531 R HN 0.428 nan 8.270 nan 0.000 0.469 532 K N 0.482 120.725 120.400 -0.262 0.000 2.126 532 K HA 0.310 4.632 4.320 0.003 0.000 0.257 532 K C 0.283 176.714 176.600 -0.281 0.000 1.007 532 K CA -0.006 56.148 56.287 -0.222 0.000 0.928 532 K CB 0.217 32.619 32.500 -0.163 0.000 1.013 532 K HN 0.766 nan 8.250 nan 0.000 0.473 533 T N -0.367 114.050 114.554 -0.229 0.000 2.860 533 T HA 0.495 4.846 4.350 0.003 0.000 0.299 533 T C 0.027 174.599 174.700 -0.213 0.000 1.045 533 T CA 0.237 62.193 62.100 -0.240 0.000 1.071 533 T CB 0.141 68.936 68.868 -0.122 0.000 0.985 533 T HN 1.207 nan 8.240 nan 0.000 0.537 534 H N -1.588 117.438 119.070 -0.073 0.000 3.123 534 H HA 0.384 4.941 4.556 0.002 0.000 0.346 534 H C -0.553 174.771 175.328 -0.007 0.000 1.138 534 H CA -2.580 53.355 56.048 -0.187 0.000 1.273 534 H CB -0.546 29.097 29.762 -0.199 0.000 1.926 534 H HN 0.586 nan 8.280 nan 0.000 0.524 535 F N -0.670 119.376 119.950 0.160 0.000 3.079 535 F HA -0.259 4.269 4.527 0.002 0.000 0.274 535 F C 0.623 176.469 175.800 0.077 0.000 0.940 535 F CA 1.260 59.308 58.000 0.078 0.000 0.932 535 F CB -1.672 37.344 39.000 0.027 0.000 0.891 535 F HN 0.743 nan 8.300 nan 0.000 0.722 536 E N 0.000 120.293 120.200 0.154 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.465 56.400 0.108 0.000 0.976 536 E CB 0.000 29.735 29.700 0.058 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440