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_P 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.007 122.811 122.820 -0.004 0.000 2.406 302 A HA 0.605 4.926 4.320 0.003 0.000 0.243 302 A C 0.269 177.857 177.584 0.007 0.000 1.082 302 A CA 0.830 52.869 52.037 0.002 0.000 0.786 302 A CB -0.291 18.709 19.000 -0.000 0.000 1.029 302 A HN 1.005 nan 8.150 nan 0.000 0.495 303 Q N 0.260 120.068 119.800 0.012 0.000 2.397 303 Q HA 0.512 4.853 4.340 0.003 0.000 0.275 303 Q C -0.863 175.149 176.000 0.019 0.000 1.090 303 Q CA -0.206 55.604 55.803 0.011 0.000 0.809 303 Q CB 1.234 29.974 28.738 0.003 0.000 1.362 303 Q HN 0.904 nan 8.270 nan 0.000 0.431 304 D N 0.753 121.164 120.400 0.017 0.000 2.498 304 D HA 0.139 4.780 4.640 0.003 0.000 0.229 304 D C 0.417 176.718 176.300 0.001 0.000 1.188 304 D CA 0.424 54.438 54.000 0.022 0.000 1.028 304 D CB 0.076 40.889 40.800 0.022 0.000 1.087 304 D HN 0.635 nan 8.370 nan 0.000 0.510 305 N N 0.367 119.064 118.700 -0.005 0.000 2.181 305 N HA 0.101 4.842 4.740 0.003 0.000 0.207 305 N C -0.565 174.896 175.510 -0.082 0.000 1.182 305 N CA -0.460 52.566 53.050 -0.039 0.000 0.893 305 N CB 0.840 39.307 38.487 -0.033 0.000 1.032 305 N HN 0.013 nan 8.380 nan 0.000 0.513 306 S N -0.268 115.379 115.700 -0.088 0.000 2.634 306 S HA 0.616 5.088 4.470 0.003 0.000 0.296 306 S C -0.943 173.513 174.600 -0.239 0.000 1.104 306 S CA -0.908 57.153 58.200 -0.231 0.000 0.920 306 S CB 1.986 64.967 63.200 -0.364 0.000 1.111 306 S HN 0.035 nan 8.310 nan 0.000 0.493 307 R N 0.660 120.922 120.500 -0.398 0.000 2.686 307 R HA 0.554 4.896 4.340 0.003 0.000 0.286 307 R C -1.751 174.257 176.300 -0.486 0.000 0.969 307 R CA -0.468 55.478 56.100 -0.256 0.000 0.898 307 R CB 1.018 31.220 30.300 -0.163 0.000 1.183 307 R HN 0.543 nan 8.270 nan 0.000 0.456 308 F N 0.667 120.633 119.950 0.028 0.000 2.469 308 F HA 0.332 4.860 4.527 0.002 0.000 0.332 308 F C 0.735 176.559 175.800 0.041 0.000 1.103 308 F CA -1.046 56.982 58.000 0.046 0.000 0.979 308 F CB 1.417 40.439 39.000 0.037 0.000 1.137 308 F HN 0.022 nan 8.300 nan 0.000 0.463 309 V N 4.800 124.819 119.914 0.174 0.000 2.694 309 V HA -0.096 4.026 4.120 0.003 0.000 0.306 309 V C 0.676 176.832 176.094 0.104 0.000 1.054 309 V CA -0.238 62.117 62.300 0.092 0.000 1.161 309 V CB -0.211 31.612 31.823 0.001 0.000 0.916 309 V HN 0.355 nan 8.190 nan 0.000 0.490 310 I N 4.873 125.489 120.570 0.077 0.000 2.752 310 I HA 0.094 4.266 4.170 0.003 0.000 0.287 310 I C 1.086 177.246 176.117 0.071 0.000 1.188 310 I CA 0.358 61.702 61.300 0.074 0.000 1.427 310 I CB -0.244 37.791 38.000 0.059 0.000 1.365 310 I HN 0.637 nan 8.210 nan 0.000 0.585 311 R N 3.209 123.759 120.500 0.083 0.000 2.590 311 R HA 0.027 4.369 4.340 0.003 0.000 0.274 311 R C -0.193 176.193 176.300 0.143 0.000 1.061 311 R CA -0.351 55.822 56.100 0.123 0.000 1.081 311 R CB 0.360 30.713 30.300 0.088 0.000 0.984 311 R HN 0.463 nan 8.270 nan 0.000 0.448 312 D N 2.308 122.833 120.400 0.207 0.000 2.456 312 D HA 0.071 4.713 4.640 0.003 0.000 0.219 312 D C 0.395 176.893 176.300 0.330 0.000 1.126 312 D CA -0.205 53.913 54.000 0.196 0.000 0.890 312 D CB 0.579 41.445 40.800 0.110 0.000 1.025 312 D HN 0.330 nan 8.370 nan 0.000 0.511 313 R N 2.437 123.077 120.500 0.233 0.000 2.323 313 R HA 0.093 4.435 4.340 0.003 0.000 0.198 313 R C 0.840 177.255 176.300 0.191 0.000 0.988 313 R CA 0.185 56.414 56.100 0.215 0.000 1.041 313 R CB 0.268 30.641 30.300 0.123 0.000 0.926 313 R HN 0.331 nan 8.270 nan 0.000 0.476 314 N N -0.654 118.164 118.700 0.198 0.000 2.322 314 N HA -0.086 4.656 4.740 0.003 0.000 0.181 314 N C 0.863 176.495 175.510 0.202 0.000 1.088 314 N CA 0.384 53.532 53.050 0.163 0.000 0.885 314 N CB 0.225 38.789 38.487 0.129 0.000 1.013 314 N HN 0.384 nan 8.380 nan 0.000 0.472 315 W N 1.945 123.257 121.300 0.021 0.000 2.480 315 W HA 0.018 4.678 4.660 0.001 0.000 0.299 315 W C 0.342 176.804 176.519 -0.095 0.000 1.187 315 W CA 0.690 57.998 57.345 -0.061 0.000 1.347 315 W CB -0.087 29.298 29.460 -0.124 0.000 1.121 315 W HN -0.008 nan 8.180 nan 0.000 0.533 316 H N 1.455 120.604 119.070 0.131 0.000 2.607 316 H HA 0.111 4.669 4.556 0.003 0.000 0.367 316 H C -1.747 173.581 175.328 0.000 0.000 1.181 316 H CA -0.887 55.183 56.048 0.037 0.000 1.402 316 H CB 0.092 29.913 29.762 0.098 0.000 1.474 316 H HN -0.125 nan 8.280 nan 0.000 0.596 317 P HA 0.007 nan 4.420 nan 0.000 0.269 317 P C 0.109 177.469 177.300 0.101 0.000 1.215 317 P CA -0.262 62.883 63.100 0.076 0.000 0.780 317 P CB 1.138 32.884 31.700 0.077 0.000 0.898 318 K N 0.954 121.401 120.400 0.078 0.000 2.102 318 K HA 0.344 4.665 4.320 0.003 0.000 0.244 318 K C 1.470 178.112 176.600 0.069 0.000 1.021 318 K CA -0.413 55.916 56.287 0.070 0.000 0.913 318 K CB 0.415 32.949 32.500 0.057 0.000 1.062 318 K HN 0.430 nan 8.250 nan 0.000 0.485 319 A N 0.919 123.771 122.820 0.053 0.000 1.872 319 A HA -0.071 4.251 4.320 0.003 0.000 0.214 319 A C 0.753 178.359 177.584 0.037 0.000 1.187 319 A CA 0.962 53.025 52.037 0.043 0.000 0.614 319 A CB -0.144 18.872 19.000 0.027 0.000 0.826 319 A HN 0.395 nan 8.150 nan 0.000 0.442 320 L N 1.963 123.206 121.223 0.033 0.000 2.270 320 L HA 0.446 4.787 4.340 0.003 0.000 0.286 320 L C -0.092 176.804 176.870 0.042 0.000 1.059 320 L CA 0.594 55.449 54.840 0.025 0.000 0.839 320 L CB 0.786 42.854 42.059 0.015 0.000 1.221 320 L HN 0.239 nan 8.230 nan 0.000 0.431 321 T N 2.468 117.058 114.554 0.060 0.000 3.226 321 T HA 0.404 4.756 4.350 0.003 0.000 0.378 321 T C -1.996 172.761 174.700 0.096 0.000 1.380 321 T CA -1.541 60.612 62.100 0.088 0.000 1.396 321 T CB 0.898 69.846 68.868 0.134 0.000 1.044 321 T HN 0.365 nan 8.240 nan 0.000 0.586 322 P HA -0.112 nan 4.420 nan 0.000 0.218 322 P C 0.962 178.300 177.300 0.064 0.000 1.146 322 P CA 1.056 64.182 63.100 0.043 0.000 0.820 322 P CB 0.132 31.845 31.700 0.021 0.000 0.778 323 D N -2.411 118.043 120.400 0.091 0.000 2.264 323 D HA -0.136 4.506 4.640 0.003 0.000 0.208 323 D C 0.518 176.927 176.300 0.182 0.000 0.966 323 D CA 0.851 54.907 54.000 0.094 0.000 0.864 323 D CB -0.566 40.278 40.800 0.073 0.000 0.933 323 D HN 0.226 nan 8.370 nan 0.000 0.499 324 Y N 2.568 122.911 120.300 0.072 0.000 2.802 324 Y HA 0.175 4.727 4.550 0.003 0.000 0.330 324 Y C 1.095 177.052 175.900 0.095 0.000 1.193 324 Y CA -1.140 57.046 58.100 0.143 0.000 1.427 324 Y CB -0.477 38.075 38.460 0.155 0.000 1.357 324 Y HN -0.246 nan 8.280 nan 0.000 0.501 325 K N 1.139 121.616 120.400 0.129 0.000 2.071 325 K HA -0.244 4.078 4.320 0.003 0.000 0.217 325 K C 1.614 178.135 176.600 -0.132 0.000 1.054 325 K CA 2.563 58.840 56.287 -0.018 0.000 0.937 325 K CB -0.180 32.310 32.500 -0.017 0.000 0.719 325 K HN 0.509 nan 8.250 nan 0.000 0.454 326 T N 0.688 115.099 114.554 -0.238 0.000 2.897 326 T HA -0.136 4.215 4.350 0.003 0.000 0.271 326 T C 1.964 176.458 174.700 -0.344 0.000 1.084 326 T CA 1.575 63.508 62.100 -0.279 0.000 1.123 326 T CB -0.274 68.454 68.868 -0.233 0.000 0.865 326 T HN 0.428 nan 8.240 nan 0.000 0.496 327 S N 0.797 116.205 115.700 -0.487 0.000 2.515 327 S HA 0.065 4.537 4.470 0.003 0.000 0.231 327 S C 1.947 176.467 174.600 -0.134 0.000 0.987 327 S CA 0.169 58.194 58.200 -0.292 0.000 0.936 327 S CB -0.701 62.346 63.200 -0.255 0.000 0.766 327 S HN 0.514 nan 8.310 nan 0.000 0.528 328 I N 1.751 122.255 120.570 -0.111 0.000 2.179 328 I HA -0.102 4.069 4.170 0.003 0.000 0.242 328 I C 2.859 178.947 176.117 -0.049 0.000 1.088 328 I CA 1.461 62.725 61.300 -0.059 0.000 1.357 328 I CB -0.411 37.562 38.000 -0.046 0.000 1.051 328 I HN 0.479 nan 8.210 nan 0.000 0.409 329 A N 0.216 123.001 122.820 -0.057 0.000 2.195 329 A HA 0.110 4.432 4.320 0.003 0.000 0.210 329 A C 1.657 179.216 177.584 -0.043 0.000 1.165 329 A CA 0.170 52.181 52.037 -0.043 0.000 0.806 329 A CB -0.130 18.846 19.000 -0.038 0.000 0.847 329 A HN 0.325 nan 8.150 nan 0.000 0.482 330 R N 0.686 121.151 120.500 -0.058 0.000 2.696 330 R HA 0.204 4.545 4.340 0.003 0.000 0.355 330 R C -0.600 175.679 176.300 -0.035 0.000 1.138 330 R CA 0.391 56.463 56.100 -0.047 0.000 1.059 330 R CB 0.319 30.585 30.300 -0.056 0.000 1.380 330 R HN 0.421 nan 8.270 nan 0.000 0.578 331 S N 0.130 115.814 115.700 -0.028 0.000 2.532 331 S HA 0.559 5.031 4.470 0.003 0.000 0.299 331 S C -2.570 172.026 174.600 -0.007 0.000 1.105 331 S CA -1.732 56.460 58.200 -0.013 0.000 1.018 331 S CB 2.110 65.303 63.200 -0.012 0.000 1.021 331 S HN -0.081 nan 8.310 nan 0.000 0.483 332 P HA 0.347 nan 4.420 nan 0.000 0.271 332 P C 0.201 177.503 177.300 0.003 0.000 1.216 332 P CA -0.557 62.544 63.100 0.001 0.000 0.776 332 P CB 0.581 32.283 31.700 0.004 0.000 0.881 333 R N 0.330 120.831 120.500 0.002 0.000 2.254 333 R HA 0.115 4.457 4.340 0.003 0.000 0.195 333 R C 0.709 177.012 176.300 0.006 0.000 0.957 333 R CA 0.467 56.569 56.100 0.004 0.000 1.024 333 R CB 0.118 30.419 30.300 0.002 0.000 0.952 333 R HN 0.583 nan 8.270 nan 0.000 0.484 334 Q N 0.359 120.163 119.800 0.006 0.000 2.227 334 Q HA 0.440 4.782 4.340 0.003 0.000 0.245 334 Q C -0.294 175.712 176.000 0.010 0.000 0.926 334 Q CA -0.373 55.435 55.803 0.008 0.000 0.895 334 Q CB 1.418 30.159 28.738 0.006 0.000 1.230 334 Q HN 0.047 nan 8.270 nan 0.000 0.450 335 A N 2.024 124.851 122.820 0.012 0.000 2.445 335 A HA 0.311 4.633 4.320 0.003 0.000 0.242 335 A C 0.147 177.739 177.584 0.014 0.000 1.075 335 A CA -0.372 51.674 52.037 0.014 0.000 0.777 335 A CB 0.093 19.102 19.000 0.015 0.000 1.013 335 A HN 0.671 nan 8.150 nan 0.000 0.493 336 L N 1.423 122.655 121.223 0.015 0.000 2.452 336 L HA 0.207 4.549 4.340 0.003 0.000 0.267 336 L C -0.188 176.691 176.870 0.015 0.000 1.188 336 L CA -0.436 54.412 54.840 0.014 0.000 0.821 336 L CB 0.629 42.697 42.059 0.015 0.000 1.102 336 L HN 0.398 nan 8.230 nan 0.000 0.470 337 V N 1.873 121.795 119.914 0.013 0.000 2.364 337 V HA 0.144 4.266 4.120 0.003 0.000 0.272 337 V C 0.289 176.393 176.094 0.016 0.000 1.036 337 V CA -0.335 61.974 62.300 0.014 0.000 0.880 337 V CB 1.310 33.140 31.823 0.012 0.000 0.991 337 V HN 0.787 nan 8.190 nan 0.000 0.460 338 S N 6.681 122.392 115.700 0.019 0.000 2.548 338 S HA 0.637 5.108 4.470 0.003 0.000 0.277 338 S C -0.124 174.489 174.600 0.023 0.000 1.315 338 S CA -0.281 57.932 58.200 0.023 0.000 1.050 338 S CB 0.462 63.677 63.200 0.026 0.000 0.918 338 S HN 0.708 nan 8.310 nan 0.000 0.497 339 I N 0.384 120.969 120.570 0.025 0.000 2.769 339 I HA 0.663 4.834 4.170 0.003 0.000 0.298 339 I C -2.596 173.540 176.117 0.032 0.000 1.128 339 I CA -2.569 58.746 61.300 0.025 0.000 1.031 339 I CB 1.756 39.769 38.000 0.021 0.000 1.235 339 I HN 0.357 nan 8.210 nan 0.000 0.423 340 P HA 0.222 nan 4.420 nan 0.000 0.272 340 P C -1.172 176.154 177.300 0.043 0.000 1.223 340 P CA -0.141 62.983 63.100 0.039 0.000 0.784 340 P CB 0.712 32.433 31.700 0.035 0.000 0.923 341 Q N 0.508 120.341 119.800 0.055 0.000 2.314 341 Q HA 0.411 4.752 4.340 0.003 0.000 0.258 341 Q C 0.403 176.436 176.000 0.055 0.000 0.954 341 Q CA -0.142 55.702 55.803 0.068 0.000 0.890 341 Q CB 0.880 29.682 28.738 0.108 0.000 1.210 341 Q HN 0.635 nan 8.270 nan 0.000 0.410 342 S N 1.166 116.897 115.700 0.052 0.000 2.740 342 S HA 0.390 4.861 4.470 0.003 0.000 0.300 342 S C 0.626 175.255 174.600 0.047 0.000 1.147 342 S CA -0.921 57.304 58.200 0.041 0.000 0.871 342 S CB 0.580 63.798 63.200 0.030 0.000 1.173 342 S HN 0.773 nan 8.310 nan 0.000 0.510 343 I N 1.188 121.779 120.570 0.036 0.000 2.423 343 I HA -0.155 4.017 4.170 0.003 0.000 0.254 343 I C 1.946 178.081 176.117 0.031 0.000 1.151 343 I CA 1.363 62.684 61.300 0.035 0.000 1.421 343 I CB -0.353 37.660 38.000 0.023 0.000 1.079 343 I HN 0.747 nan 8.210 nan 0.000 0.431 344 S N 0.551 116.265 115.700 0.024 0.000 2.383 344 S HA -0.169 4.303 4.470 0.003 0.000 0.227 344 S C 1.626 176.233 174.600 0.012 0.000 1.026 344 S CA 1.521 59.730 58.200 0.015 0.000 0.981 344 S CB -0.058 63.149 63.200 0.012 0.000 0.818 344 S HN 0.513 nan 8.310 nan 0.000 0.472 345 E N 0.178 120.392 120.200 0.023 0.000 2.216 345 E HA 0.028 4.380 4.350 0.003 0.000 0.192 345 E C 2.041 178.650 176.600 0.014 0.000 0.973 345 E CA 1.021 57.428 56.400 0.012 0.000 0.851 345 E CB -0.223 29.491 29.700 0.024 0.000 0.804 345 E HN 0.578 nan 8.360 nan 0.000 0.477 346 T N -1.511 113.097 114.554 0.090 0.000 3.144 346 T HA 0.087 4.439 4.350 0.003 0.000 0.249 346 T C 0.716 175.516 174.700 0.166 0.000 1.089 346 T CA 0.208 62.441 62.100 0.222 0.000 0.989 346 T CB -0.457 68.595 68.868 0.307 0.000 0.992 346 T HN 0.119 nan 8.240 nan 0.000 0.540 347 T N -2.058 112.530 114.554 0.058 0.000 2.930 347 T HA 0.813 5.165 4.350 0.003 0.000 0.290 347 T C -0.033 174.660 174.700 -0.012 0.000 1.052 347 T CA -0.507 61.614 62.100 0.034 0.000 1.017 347 T CB 1.967 70.849 68.868 0.023 0.000 1.137 347 T HN 0.526 nan 8.240 nan 0.000 0.511 348 G N 0.544 109.331 108.800 -0.022 0.000 2.506 348 G HA2 0.639 4.601 3.960 0.003 0.000 0.292 348 G HA3 0.639 4.601 3.960 0.003 0.000 0.292 348 G C -3.156 171.685 174.900 -0.098 0.000 1.425 348 G CA -1.114 43.958 45.100 -0.047 0.000 0.788 348 G HN 0.792 nan 8.290 nan 0.000 0.490 349 P HA 0.254 nan 4.420 nan 0.000 0.275 349 P C -1.072 175.930 177.300 -0.498 0.000 1.228 349 P CA -0.463 62.390 63.100 -0.412 0.000 0.786 349 P CB 1.209 32.505 31.700 -0.674 0.000 0.927 350 N N 1.740 120.140 118.700 -0.500 0.000 2.407 350 N HA 0.187 4.928 4.740 0.003 0.000 0.277 350 N C -0.652 174.622 175.510 -0.394 0.000 0.995 350 N CA -0.472 52.392 53.050 -0.309 0.000 0.903 350 N CB 0.431 38.828 38.487 -0.150 0.000 1.218 350 N HN 0.158 nan 8.380 nan 0.000 0.487 351 F N 1.419 121.391 119.950 0.036 0.000 2.645 351 F HA 0.232 4.761 4.527 0.003 0.000 0.300 351 F C 2.102 177.951 175.800 0.081 0.000 1.115 351 F CA -0.296 57.743 58.000 0.066 0.000 1.355 351 F CB 0.214 39.294 39.000 0.132 0.000 1.026 351 F HN 0.417 nan 8.300 nan 0.000 0.536 352 S N -0.527 115.203 115.700 0.050 0.000 2.402 352 S HA -0.245 4.227 4.470 0.003 0.000 0.233 352 S C 1.291 175.801 174.600 -0.149 0.000 1.030 352 S CA 1.592 59.733 58.200 -0.098 0.000 1.003 352 S CB -0.481 62.500 63.200 -0.364 0.000 0.813 352 S HN 0.586 nan 8.310 nan 0.000 0.477 353 H N -0.755 118.392 119.070 0.127 0.000 2.520 353 H HA 0.355 4.913 4.556 0.003 0.000 0.284 353 H C -0.043 175.297 175.328 0.021 0.000 1.037 353 H CA -0.655 55.437 56.048 0.073 0.000 1.168 353 H CB 0.166 29.947 29.762 0.032 0.000 1.497 353 H HN 0.160 nan 8.280 nan 0.000 0.547 354 L N 1.346 122.596 121.223 0.046 0.000 2.439 354 L HA 0.260 4.601 4.340 0.003 0.000 0.269 354 L C 0.918 177.574 176.870 -0.357 0.000 1.179 354 L CA -0.016 54.684 54.840 -0.233 0.000 0.828 354 L CB 0.699 42.477 42.059 -0.468 0.000 1.106 354 L HN 0.177 nan 8.230 nan 0.000 0.467 355 G N 4.535 113.164 108.800 -0.286 0.000 2.639 355 G HA2 0.311 4.272 3.960 0.003 0.000 0.312 355 G HA3 0.311 4.272 3.960 0.003 0.000 0.312 355 G C -0.676 174.102 174.900 -0.204 0.000 0.911 355 G CA -0.368 44.643 45.100 -0.149 0.000 1.410 355 G HN 0.406 nan 8.290 nan 0.000 0.469 356 F N 1.740 121.712 119.950 0.036 0.000 2.427 356 F HA 0.443 4.972 4.527 0.003 0.000 0.352 356 F C 1.338 177.147 175.800 0.016 0.000 1.100 356 F CA -0.351 57.666 58.000 0.028 0.000 1.191 356 F CB 1.348 40.361 39.000 0.021 0.000 1.128 356 F HN 0.466 nan 8.300 nan 0.000 0.533 357 G N 1.062 109.982 108.800 0.202 0.000 2.569 357 G HA2 0.360 4.321 3.960 0.003 0.000 0.249 357 G HA3 0.360 4.321 3.960 0.003 0.000 0.249 357 G C 0.796 175.741 174.900 0.075 0.000 1.216 357 G CA -0.142 45.019 45.100 0.102 0.000 0.845 357 G HN 0.918 nan 8.290 nan 0.000 0.568 358 A N 0.314 123.085 122.820 -0.081 0.000 2.019 358 A HA -0.038 4.284 4.320 0.003 0.000 0.219 358 A C 1.439 178.862 177.584 -0.268 0.000 1.164 358 A CA 1.231 53.124 52.037 -0.239 0.000 0.644 358 A CB -0.261 18.458 19.000 -0.468 0.000 0.805 358 A HN 0.664 nan 8.150 nan 0.000 0.449 359 H N -1.191 117.990 119.070 0.186 0.000 2.475 359 H HA 0.151 4.709 4.556 0.003 0.000 0.276 359 H C 0.161 175.595 175.328 0.177 0.000 1.126 359 H CA -0.225 55.903 56.048 0.133 0.000 1.023 359 H CB 0.037 29.832 29.762 0.055 0.000 1.669 359 H HN 0.368 nan 8.280 nan 0.000 0.573 360 D N 0.623 121.229 120.400 0.344 0.000 2.149 360 D HA -0.154 4.488 4.640 0.003 0.000 0.198 360 D C 1.819 178.348 176.300 0.383 0.000 0.990 360 D CA 1.421 55.618 54.000 0.328 0.000 0.839 360 D CB -0.044 40.959 40.800 0.338 0.000 0.948 360 D HN 0.773 nan 8.370 nan 0.000 0.460 361 H N -2.596 116.604 119.070 0.216 0.000 2.551 361 H HA 0.245 4.802 4.556 0.003 0.000 0.271 361 H C -0.248 175.281 175.328 0.337 0.000 0.984 361 H CA -0.347 55.888 56.048 0.311 0.000 1.164 361 H CB 0.318 30.079 29.762 -0.002 0.000 1.437 361 H HN -0.194 nan 8.280 nan 0.000 0.550 362 D N 1.187 121.467 120.400 -0.200 0.000 2.477 362 D HA 0.083 4.725 4.640 0.003 0.000 0.239 362 D C 0.420 176.738 176.300 0.031 0.000 1.102 362 D CA -0.602 53.312 54.000 -0.143 0.000 0.901 362 D CB 0.970 41.609 40.800 -0.268 0.000 1.026 362 D HN 0.231 nan 8.370 nan 0.000 0.515 363 L N 3.173 124.449 121.223 0.090 0.000 2.551 363 L HA -0.026 4.316 4.340 0.003 0.000 0.228 363 L C 1.930 178.892 176.870 0.153 0.000 1.153 363 L CA 0.506 55.394 54.840 0.079 0.000 0.851 363 L CB -0.237 41.872 42.059 0.084 0.000 0.959 363 L HN 0.419 nan 8.230 nan 0.000 0.451 364 L N -1.491 119.809 121.223 0.129 0.000 2.209 364 L HA -0.012 4.330 4.340 0.003 0.000 0.207 364 L C 1.877 178.787 176.870 0.067 0.000 1.094 364 L CA 1.576 56.489 54.840 0.121 0.000 0.790 364 L CB -0.153 41.952 42.059 0.076 0.000 0.932 364 L HN 0.191 nan 8.230 nan 0.000 0.447 365 L N -0.924 120.299 121.223 0.000 0.000 2.642 365 L HA 0.112 4.453 4.340 0.003 0.000 0.233 365 L C 1.498 178.358 176.870 -0.016 0.000 1.077 365 L CA 0.207 54.999 54.840 -0.079 0.000 0.879 365 L CB -0.261 41.598 42.059 -0.334 0.000 1.151 365 L HN 0.328 nan 8.230 nan 0.000 0.495 366 N N 0.414 119.153 118.700 0.065 0.000 2.571 366 N HA -0.120 4.622 4.740 0.003 0.000 0.189 366 N C 0.199 175.797 175.510 0.146 0.000 1.154 366 N CA 0.483 53.606 53.050 0.122 0.000 0.907 366 N CB -0.026 38.548 38.487 0.145 0.000 0.977 366 N HN 0.222 nan 8.380 nan 0.000 0.449 372 L N 2.254 123.507 121.223 0.050 0.000 2.309 372 L HA 0.695 5.036 4.340 0.003 0.000 0.282 372 L C -1.923 174.984 176.870 0.062 0.000 1.036 372 L CA -1.986 52.886 54.840 0.053 0.000 0.806 372 L CB 1.586 43.662 42.059 0.029 0.000 1.220 372 L HN 0.328 nan 8.230 nan 0.000 0.429 373 P HA 0.231 nan 4.420 nan 0.000 0.272 373 P C -0.780 176.505 177.300 -0.024 0.000 1.230 373 P CA -0.046 63.086 63.100 0.053 0.000 0.788 373 P CB 0.482 32.232 31.700 0.082 0.000 0.949 374 I N 0.971 121.501 120.570 -0.066 0.000 2.353 374 I HA 0.642 4.814 4.170 0.003 0.000 0.293 374 I C 0.901 176.933 176.117 -0.142 0.000 0.992 374 I CA 0.406 61.659 61.300 -0.078 0.000 1.268 374 I CB 0.883 38.849 38.000 -0.057 0.000 1.387 374 I HN 0.577 nan 8.210 nan 0.000 0.478 375 G N 4.564 113.291 108.800 -0.122 0.000 2.368 375 G HA2 0.024 3.985 3.960 0.003 0.000 0.302 375 G HA3 0.024 3.985 3.960 0.003 0.000 0.302 375 G C -1.464 173.369 174.900 -0.112 0.000 1.329 375 G CA -1.011 44.000 45.100 -0.150 0.000 0.935 375 G HN 0.538 nan 8.290 nan 0.000 0.590 376 E N 0.705 120.834 120.200 -0.118 0.000 2.265 376 E HA 0.319 4.670 4.350 0.003 0.000 0.272 376 E C 0.357 176.926 176.600 -0.052 0.000 1.067 376 E CA -0.032 56.323 56.400 -0.076 0.000 0.900 376 E CB 0.711 30.363 29.700 -0.080 0.000 1.017 376 E HN 0.376 nan 8.360 nan 0.000 0.431 377 R N 3.454 123.944 120.500 -0.016 0.000 2.347 377 R HA 0.349 4.691 4.340 0.003 0.000 0.304 377 R C 0.227 176.563 176.300 0.059 0.000 1.072 377 R CA 0.068 56.178 56.100 0.018 0.000 0.980 377 R CB 0.059 30.371 30.300 0.021 0.000 0.986 377 R HN 0.543 nan 8.270 nan 0.000 0.448 378 I N -1.122 119.506 120.570 0.098 0.000 2.994 378 I HA 0.539 4.710 4.170 0.003 0.000 0.306 378 I C -0.897 175.338 176.117 0.197 0.000 1.195 378 I CA -1.284 60.119 61.300 0.172 0.000 1.001 378 I CB 2.097 40.256 38.000 0.264 0.000 1.244 378 I HN 0.409 nan 8.210 nan 0.000 0.437 379 I N 3.816 124.517 120.570 0.218 0.000 2.404 379 I HA 0.451 4.622 4.170 0.003 0.000 0.293 379 I C -0.761 175.540 176.117 0.307 0.000 0.992 379 I CA -1.045 60.391 61.300 0.227 0.000 1.149 379 I CB 2.068 40.158 38.000 0.150 0.000 1.315 379 I HN 0.307 nan 8.210 nan 0.000 0.446 380 V N 6.241 126.382 119.914 0.377 0.000 2.334 380 V HA 0.738 4.860 4.120 0.003 0.000 0.281 380 V C 0.133 176.470 176.094 0.404 0.000 1.016 380 V CA -0.274 62.300 62.300 0.457 0.000 0.832 380 V CB 1.118 33.270 31.823 0.549 0.000 0.999 380 V HN 0.843 nan 8.190 nan 0.000 0.439 381 A N 3.711 126.642 122.820 0.184 0.000 2.479 381 A HA 1.089 5.411 4.320 0.003 0.000 0.296 381 A C 0.048 177.455 177.584 -0.295 0.000 1.121 381 A CA -0.090 51.842 52.037 -0.175 0.000 0.743 381 A CB 2.231 21.186 19.000 -0.075 0.000 1.323 381 A HN 1.452 nan 8.150 nan 0.000 0.415 382 G N -0.443 107.986 108.800 -0.617 0.000 2.323 382 G HA2 0.517 4.478 3.960 0.003 0.000 0.291 382 G HA3 0.517 4.478 3.960 0.003 0.000 0.291 382 G C -1.590 173.170 174.900 -0.234 0.000 1.278 382 G CA -0.685 44.259 45.100 -0.260 0.000 0.860 382 G HN 0.767 nan 8.290 nan 0.000 0.504 383 R N -1.071 119.372 120.500 -0.095 0.000 2.795 383 R HA 0.675 5.017 4.340 0.003 0.000 0.275 383 R C -1.332 174.936 176.300 -0.053 0.000 0.981 383 R CA -0.657 55.306 56.100 -0.228 0.000 0.917 383 R CB 2.453 32.445 30.300 -0.513 0.000 1.202 383 R HN 0.428 nan 8.270 nan 0.000 0.469 384 V N 4.428 124.316 119.914 -0.042 0.000 2.370 384 V HA 0.423 4.545 4.120 0.003 0.000 0.283 384 V C 0.038 176.099 176.094 -0.054 0.000 1.023 384 V CA -0.543 61.746 62.300 -0.017 0.000 0.857 384 V CB 1.213 33.059 31.823 0.038 0.000 0.985 384 V HN 0.578 nan 8.190 nan 0.000 0.443 385 V N 1.477 121.361 119.914 -0.050 0.000 3.141 385 V HA 0.859 4.981 4.120 0.003 0.000 0.312 385 V C -0.775 175.318 176.094 -0.002 0.000 1.157 385 V CA -0.819 61.462 62.300 -0.033 0.000 1.041 385 V CB 2.315 34.106 31.823 -0.053 0.000 1.071 385 V HN 0.783 nan 8.190 nan 0.000 0.441 386 D N 0.345 120.762 120.400 0.028 0.000 2.440 386 D HA 0.296 4.938 4.640 0.003 0.000 0.258 386 D C 0.701 176.991 176.300 -0.016 0.000 1.092 386 D CA -0.450 53.580 54.000 0.050 0.000 1.016 386 D CB 1.411 42.289 40.800 0.131 0.000 1.141 386 D HN 0.632 nan 8.370 nan 0.000 0.552 387 Q N -1.065 118.676 119.800 -0.098 0.000 2.364 387 Q HA -0.146 4.196 4.340 0.003 0.000 0.209 387 Q C 0.855 176.677 176.000 -0.298 0.000 0.977 387 Q CA 1.213 56.870 55.803 -0.243 0.000 0.885 387 Q CB -0.317 28.220 28.738 -0.336 0.000 0.941 387 Q HN 0.522 nan 8.270 nan 0.000 0.464 388 Y N -0.778 119.510 120.300 -0.020 0.000 2.511 388 Y HA 0.165 4.717 4.550 0.003 0.000 0.279 388 Y C 1.609 177.495 175.900 -0.024 0.000 1.157 388 Y CA 0.541 58.627 58.100 -0.023 0.000 1.300 388 Y CB 0.433 38.879 38.460 -0.023 0.000 1.052 388 Y HN 0.178 nan 8.280 nan 0.000 0.529 389 G N 0.690 109.533 108.800 0.072 0.000 2.136 389 G HA2 -0.314 3.648 3.960 0.003 0.000 0.242 389 G HA3 -0.314 3.648 3.960 0.003 0.000 0.242 389 G C 0.224 175.147 174.900 0.038 0.000 0.989 389 G CA 0.095 45.214 45.100 0.032 0.000 0.682 389 G HN 0.344 nan 8.290 nan 0.000 0.522 390 K N 1.191 121.631 120.400 0.068 0.000 2.234 390 K HA 0.503 4.825 4.320 0.003 0.000 0.282 390 K C -2.121 174.492 176.600 0.021 0.000 1.039 390 K CA -1.990 54.325 56.287 0.046 0.000 0.928 390 K CB 1.345 33.885 32.500 0.067 0.000 1.039 390 K HN 0.041 nan 8.250 nan 0.000 0.470 391 P HA -0.029 nan 4.420 nan 0.000 0.269 391 P C -0.890 176.410 177.300 0.000 0.000 1.215 391 P CA -0.324 62.756 63.100 -0.033 0.000 0.780 391 P CB 0.641 32.312 31.700 -0.049 0.000 0.898 392 V N 4.144 124.057 119.914 -0.003 0.000 2.266 392 V HA 0.271 4.392 4.120 0.003 0.000 0.271 392 V C -1.913 174.198 176.094 0.028 0.000 1.032 392 V CA -1.724 60.594 62.300 0.030 0.000 0.806 392 V CB 0.932 32.783 31.823 0.047 0.000 1.052 392 V HN 0.571 nan 8.190 nan 0.000 0.449 393 P HA 0.296 nan 4.420 nan 0.000 0.281 393 P C -0.143 177.181 177.300 0.040 0.000 1.249 393 P CA -0.306 62.813 63.100 0.030 0.000 0.810 393 P CB 0.559 32.275 31.700 0.026 0.000 1.008 394 N N -2.219 116.502 118.700 0.036 0.000 2.727 394 N HA -0.149 4.593 4.740 0.003 0.000 0.249 394 N C -0.272 175.289 175.510 0.085 0.000 1.048 394 N CA 0.860 53.936 53.050 0.043 0.000 0.714 394 N CB -1.718 36.786 38.487 0.028 0.000 0.959 394 N HN 0.453 nan 8.380 nan 0.000 0.544 395 T N 0.137 114.745 114.554 0.090 0.000 2.925 395 T HA 0.576 4.927 4.350 0.003 0.000 0.285 395 T C -0.499 174.283 174.700 0.136 0.000 1.021 395 T CA -0.725 61.456 62.100 0.133 0.000 1.042 395 T CB 1.091 70.023 68.868 0.107 0.000 1.037 395 T HN 0.214 nan 8.240 nan 0.000 0.481 396 L N 5.028 126.362 121.223 0.184 0.000 2.265 396 L HA 0.600 4.942 4.340 0.003 0.000 0.288 396 L C -1.085 175.833 176.870 0.079 0.000 1.058 396 L CA -0.074 54.832 54.840 0.111 0.000 0.809 396 L CB 0.636 42.685 42.059 -0.017 0.000 1.179 396 L HN 0.354 nan 8.230 nan 0.000 0.429 397 V N 5.265 125.229 119.914 0.083 0.000 2.378 397 V HA 0.497 4.619 4.120 0.003 0.000 0.288 397 V C -0.221 175.991 176.094 0.198 0.000 1.016 397 V CA -0.663 61.711 62.300 0.123 0.000 0.840 397 V CB 1.258 33.122 31.823 0.068 0.000 0.994 397 V HN 0.770 nan 8.190 nan 0.000 0.431 398 E N 4.864 125.124 120.200 0.101 0.000 2.244 398 E HA 0.872 5.224 4.350 0.003 0.000 0.266 398 E C -0.713 175.787 176.600 -0.168 0.000 0.914 398 E CA -0.871 55.563 56.400 0.056 0.000 0.794 398 E CB 2.485 32.243 29.700 0.096 0.000 1.210 398 E HN 0.748 nan 8.360 nan 0.000 0.414 399 M N 0.035 119.473 119.600 -0.270 0.000 2.520 399 M HA 0.729 5.211 4.480 0.003 0.000 0.280 399 M C -1.980 174.284 176.300 -0.060 0.000 1.232 399 M CA -0.718 54.258 55.300 -0.540 0.000 0.892 399 M CB 1.346 33.098 32.600 -1.414 0.000 1.728 399 M HN 0.598 nan 8.290 nan 0.000 0.475 400 W N 0.520 121.670 121.300 -0.250 0.000 3.213 400 W HA 0.855 5.517 4.660 0.004 0.000 0.318 400 W C -1.850 174.692 176.519 0.039 0.000 1.248 400 W CA -0.405 56.880 57.345 -0.100 0.000 1.187 400 W CB 0.877 30.299 29.460 -0.064 0.000 1.403 400 W HN 1.189 nan 8.180 nan 0.000 0.556 401 Q N 1.390 121.290 119.800 0.167 0.000 2.841 401 Q HA 0.763 5.105 4.340 0.003 0.000 0.309 401 Q C -1.315 174.625 176.000 -0.100 0.000 0.868 401 Q CA -1.197 54.620 55.803 0.024 0.000 0.760 401 Q CB 1.327 30.002 28.738 -0.106 0.000 1.454 401 Q HN 0.944 nan 8.270 nan 0.000 0.449 402 A N 0.915 123.375 122.820 -0.601 0.000 2.240 402 A HA 0.604 4.926 4.320 0.003 0.000 0.292 402 A C -0.212 177.248 177.584 -0.208 0.000 1.121 402 A CA 0.020 51.624 52.037 -0.723 0.000 0.851 402 A CB 0.006 18.407 19.000 -0.999 0.000 1.167 402 A HN 0.811 nan 8.150 nan 0.000 0.503 403 N N -1.003 117.589 118.700 -0.180 0.000 2.431 403 N HA 0.409 5.150 4.740 0.003 0.000 0.289 403 N C 0.864 176.179 175.510 -0.324 0.000 1.277 403 N CA 0.205 53.051 53.050 -0.340 0.000 0.972 403 N CB 0.079 38.449 38.487 -0.194 0.000 1.143 403 N HN 0.610 nan 8.380 nan 0.000 0.578 404 A N -1.327 121.279 122.820 -0.357 0.000 2.076 404 A HA 0.031 4.352 4.320 0.003 0.000 0.220 404 A C 1.830 179.341 177.584 -0.122 0.000 1.160 404 A CA 1.739 53.630 52.037 -0.244 0.000 0.653 404 A CB -1.492 17.369 19.000 -0.232 0.000 0.801 404 A HN 0.819 nan 8.150 nan 0.000 0.455 405 G N -2.382 106.379 108.800 -0.066 0.000 2.838 405 G HA2 0.373 4.335 3.960 0.003 0.000 0.210 405 G HA3 0.373 4.335 3.960 0.003 0.000 0.210 405 G C 1.068 176.080 174.900 0.186 0.000 1.153 405 G CA 0.519 45.645 45.100 0.043 0.000 0.778 405 G HN 1.635 nan 8.290 nan 0.000 0.539 406 G N -0.684 108.187 108.800 0.119 0.000 2.134 406 G HA2 -0.203 3.759 3.960 0.003 0.000 0.209 406 G HA3 -0.203 3.759 3.960 0.003 0.000 0.209 406 G C 0.199 175.294 174.900 0.325 0.000 0.993 406 G CA 0.096 45.326 45.100 0.218 0.000 0.669 406 G HN 0.641 nan 8.290 nan 0.000 0.519 407 R N 0.126 120.733 120.500 0.179 0.000 2.294 407 R HA 0.686 5.028 4.340 0.003 0.000 0.319 407 R C -0.526 175.799 176.300 0.042 0.000 0.984 407 R CA -0.827 55.404 56.100 0.220 0.000 0.861 407 R CB 0.176 30.578 30.300 0.170 0.000 1.104 407 R HN 0.155 nan 8.270 nan 0.000 0.451 408 Y N 2.261 122.637 120.300 0.126 0.000 2.320 408 Y HA 0.365 4.916 4.550 0.002 0.000 0.324 408 Y C 0.806 176.759 175.900 0.088 0.000 1.190 408 Y CA -0.399 57.741 58.100 0.068 0.000 1.215 408 Y CB 1.318 39.771 38.460 -0.010 0.000 1.221 408 Y HN 0.390 nan 8.280 nan 0.000 0.486 409 R N 3.675 124.310 120.500 0.225 0.000 3.171 409 R HA 0.152 4.494 4.340 0.003 0.000 0.241 409 R C -1.404 174.988 176.300 0.153 0.000 1.421 409 R CA 0.007 56.172 56.100 0.109 0.000 1.444 409 R CB -0.476 29.789 30.300 -0.059 0.000 1.247 409 R HN 0.681 nan 8.270 nan 0.000 0.636 410 H N 1.728 120.843 119.070 0.075 0.000 3.029 410 H HA 0.139 4.697 4.556 0.003 0.000 0.358 410 H C -0.046 175.307 175.328 0.041 0.000 1.129 410 H CA -0.593 55.472 56.048 0.029 0.000 1.230 410 H CB 1.474 31.227 29.762 -0.015 0.000 1.827 410 H HN 0.288 nan 8.280 nan 0.000 0.530 411 K N 2.340 122.824 120.400 0.141 0.000 2.052 411 K HA -0.236 4.086 4.320 0.003 0.000 0.215 411 K C 1.199 177.949 176.600 0.251 0.000 1.053 411 K CA 2.358 58.734 56.287 0.148 0.000 0.934 411 K CB -0.034 32.491 32.500 0.040 0.000 0.717 411 K HN 0.573 nan 8.250 nan 0.000 0.450 412 N N 0.690 119.655 118.700 0.442 0.000 2.550 412 N HA -0.096 4.646 4.740 0.003 0.000 0.186 412 N C -0.118 175.466 175.510 0.122 0.000 1.110 412 N CA -0.068 53.094 53.050 0.187 0.000 0.912 412 N CB 0.051 38.583 38.487 0.075 0.000 0.968 412 N HN 0.155 nan 8.380 nan 0.000 0.448 413 D N 0.673 121.176 120.400 0.171 0.000 2.339 413 D HA 0.106 4.747 4.640 0.003 0.000 0.241 413 D C 0.260 176.698 176.300 0.230 0.000 1.183 413 D CA -0.272 53.862 54.000 0.222 0.000 0.859 413 D CB 0.554 41.529 40.800 0.291 0.000 1.067 413 D HN -0.098 nan 8.370 nan 0.000 0.484 414 R N 3.229 123.867 120.500 0.230 0.000 2.468 414 R HA 0.071 4.413 4.340 0.003 0.000 0.280 414 R C -0.168 176.265 176.300 0.221 0.000 0.963 414 R CA -0.659 55.551 56.100 0.183 0.000 1.083 414 R CB -1.199 29.176 30.300 0.125 0.000 1.200 414 R HN 0.453 nan 8.270 nan 0.000 0.541 415 Y N 2.682 123.069 120.300 0.146 0.000 2.597 415 Y HA -0.087 4.465 4.550 0.003 0.000 0.336 415 Y C 1.704 177.657 175.900 0.088 0.000 1.216 415 Y CA -0.563 57.593 58.100 0.094 0.000 1.463 415 Y CB 0.818 39.361 38.460 0.137 0.000 1.303 415 Y HN 0.092 nan 8.280 nan 0.000 0.576 416 L N 3.820 124.848 121.223 -0.325 0.000 2.362 416 L HA 0.188 4.529 4.340 0.003 0.000 0.219 416 L C 0.697 177.296 176.870 -0.453 0.000 1.134 416 L CA 0.954 55.593 54.840 -0.335 0.000 0.807 416 L CB -1.036 40.909 42.059 -0.190 0.000 0.927 416 L HN 0.673 nan 8.230 nan 0.000 0.447 417 A N 2.400 124.723 122.820 -0.828 0.000 2.477 417 A HA 0.446 4.768 4.320 0.003 0.000 0.246 417 A C -2.087 175.405 177.584 -0.154 0.000 1.078 417 A CA -1.057 50.735 52.037 -0.408 0.000 0.770 417 A CB -0.553 18.258 19.000 -0.315 0.000 1.011 417 A HN 0.302 nan 8.150 nan 0.000 0.494 418 P HA 0.234 nan 4.420 nan 0.000 0.272 418 P C -0.335 176.970 177.300 0.007 0.000 1.230 418 P CA -0.208 62.876 63.100 -0.026 0.000 0.788 418 P CB 0.646 32.333 31.700 -0.021 0.000 0.949 419 L N 1.016 122.257 121.223 0.030 0.000 2.456 419 L HA 0.250 4.592 4.340 0.003 0.000 0.257 419 L C 0.908 177.804 176.870 0.044 0.000 1.162 419 L CA -0.084 54.783 54.840 0.046 0.000 0.808 419 L CB 0.296 42.390 42.059 0.059 0.000 1.136 419 L HN 0.374 nan 8.230 nan 0.000 0.466 420 D N 2.213 122.647 120.400 0.056 0.000 2.381 420 D HA 0.219 4.860 4.640 0.003 0.000 0.235 420 D C -1.769 174.608 176.300 0.129 0.000 1.068 420 D CA -2.005 52.039 54.000 0.073 0.000 0.832 420 D CB 1.907 42.736 40.800 0.049 0.000 1.101 420 D HN 0.158 nan 8.370 nan 0.000 0.515 421 P HA -0.077 nan 4.420 nan 0.000 0.223 421 P C 0.024 177.541 177.300 0.362 0.000 1.144 421 P CA 0.907 64.146 63.100 0.232 0.000 0.783 421 P CB 0.319 32.107 31.700 0.147 0.000 0.771 422 N N -2.115 116.771 118.700 0.310 0.000 2.214 422 N HA 0.167 4.909 4.740 0.003 0.000 0.214 422 N C -0.637 175.144 175.510 0.452 0.000 1.132 422 N CA -0.296 52.981 53.050 0.379 0.000 0.856 422 N CB 0.103 38.716 38.487 0.210 0.000 1.020 422 N HN 0.050 nan 8.380 nan 0.000 0.509 423 F N -0.363 119.618 119.950 0.052 0.000 2.518 423 F HA 0.583 5.112 4.527 0.003 0.000 0.323 423 F C 0.904 176.208 175.800 -0.826 0.000 1.129 423 F CA -0.893 56.980 58.000 -0.211 0.000 0.920 423 F CB 1.466 40.388 39.000 -0.131 0.000 1.160 423 F HN -0.090 nan 8.300 nan 0.000 0.440 424 G N 1.858 109.842 108.800 -1.361 0.000 2.599 424 G HA2 0.377 4.339 3.960 0.003 0.000 0.210 424 G HA3 0.377 4.339 3.960 0.003 0.000 0.210 424 G C 0.918 175.287 174.900 -0.886 0.000 1.177 424 G CA 0.267 44.619 45.100 -1.246 0.000 0.835 424 G HN 1.713 nan 8.290 nan 0.000 0.575 425 G N -1.457 106.682 108.800 -1.101 0.000 2.141 425 G HA2 -0.012 3.949 3.960 0.003 0.000 0.164 425 G HA3 -0.012 3.949 3.960 0.003 0.000 0.164 425 G C -0.281 174.490 174.900 -0.216 0.000 1.009 425 G CA -0.001 44.702 45.100 -0.661 0.000 0.677 425 G HN 0.998 nan 8.290 nan 0.000 0.508 426 V N -0.308 119.490 119.914 -0.193 0.000 2.656 426 V HA 0.961 5.083 4.120 0.003 0.000 0.307 426 V C 0.592 176.665 176.094 -0.034 0.000 1.051 426 V CA 0.046 62.315 62.300 -0.052 0.000 0.893 426 V CB 1.866 33.676 31.823 -0.021 0.000 0.999 426 V HN 1.121 nan 8.190 nan 0.000 0.426 427 G N 3.381 112.162 108.800 -0.031 0.000 2.690 427 G HA2 0.878 4.839 3.960 0.003 0.000 0.291 427 G HA3 0.878 4.839 3.960 0.003 0.000 0.291 427 G C -1.431 173.604 174.900 0.225 0.000 1.403 427 G CA -0.994 44.176 45.100 0.118 0.000 0.864 427 G HN 0.884 nan 8.290 nan 0.000 0.480 428 R N -1.746 119.054 120.500 0.501 0.000 2.594 428 R HA 0.720 5.062 4.340 0.003 0.000 0.265 428 R C -1.554 174.929 176.300 0.305 0.000 1.070 428 R CA -0.814 55.542 56.100 0.427 0.000 0.909 428 R CB 1.279 31.765 30.300 0.311 0.000 1.243 428 R HN 0.872 nan 8.270 nan 0.000 0.455 429 C N 2.998 122.352 119.300 0.089 0.000 2.985 429 C HA 0.640 5.101 4.460 0.003 0.000 0.332 429 C C -1.446 173.384 174.990 -0.266 0.000 1.164 429 C CA -0.767 58.079 59.018 -0.286 0.000 1.347 429 C CB 1.644 29.029 27.740 -0.591 0.000 1.764 429 C HN 0.918 nan 8.230 nan 0.000 0.489 430 L N 5.411 126.360 121.223 -0.456 0.000 2.275 430 L HA 0.594 4.936 4.340 0.003 0.000 0.288 430 L C 1.063 177.849 176.870 -0.141 0.000 1.046 430 L CA 0.621 55.293 54.840 -0.280 0.000 0.805 430 L CB 1.705 43.504 42.059 -0.433 0.000 1.193 430 L HN 0.960 nan 8.230 nan 0.000 0.426 431 T N 0.456 114.997 114.554 -0.022 0.000 2.855 431 T HA 0.264 4.615 4.350 0.003 0.000 0.314 431 T C 0.080 174.786 174.700 0.011 0.000 1.077 431 T CA -0.433 61.688 62.100 0.034 0.000 1.095 431 T CB 0.465 69.380 68.868 0.078 0.000 0.987 431 T HN 0.683 nan 8.240 nan 0.000 0.546 432 D N 0.429 120.854 120.400 0.042 0.000 2.511 432 D HA 0.279 4.921 4.640 0.003 0.000 0.276 432 D C 1.345 177.675 176.300 0.050 0.000 1.220 432 D CA -0.834 53.190 54.000 0.040 0.000 1.077 432 D CB -0.125 40.710 40.800 0.059 0.000 1.126 432 D HN 0.393 nan 8.370 nan 0.000 0.583 433 S N -1.148 114.582 115.700 0.050 0.000 2.440 433 S HA -0.139 4.333 4.470 0.003 0.000 0.238 433 S C 0.878 175.512 174.600 0.057 0.000 1.010 433 S CA 1.123 59.350 58.200 0.046 0.000 0.972 433 S CB -0.289 62.936 63.200 0.041 0.000 0.774 433 S HN 0.494 nan 8.310 nan 0.000 0.501 434 D N -0.331 120.128 120.400 0.100 0.000 2.369 434 D HA 0.240 4.882 4.640 0.003 0.000 0.211 434 D C 1.271 177.517 176.300 -0.091 0.000 1.077 434 D CA 0.535 54.589 54.000 0.091 0.000 0.842 434 D CB 0.625 41.610 40.800 0.308 0.000 0.947 434 D HN 0.479 nan 8.370 nan 0.000 0.509 435 G N 1.066 109.830 108.800 -0.059 0.000 2.141 435 G HA2 -0.284 3.678 3.960 0.003 0.000 0.242 435 G HA3 -0.284 3.678 3.960 0.003 0.000 0.242 435 G C -0.079 174.716 174.900 -0.175 0.000 0.982 435 G CA -0.223 44.806 45.100 -0.119 0.000 0.662 435 G HN 0.263 nan 8.290 nan 0.000 0.527 436 Y N 0.281 120.600 120.300 0.032 0.000 2.319 436 Y HA 0.572 5.123 4.550 0.002 0.000 0.328 436 Y C 0.711 176.627 175.900 0.027 0.000 1.133 436 Y CA -0.156 57.938 58.100 -0.009 0.000 1.265 436 Y CB 0.593 39.017 38.460 -0.061 0.000 1.218 436 Y HN 0.445 nan 8.280 nan 0.000 0.508 437 Y N -0.638 119.736 120.300 0.123 0.000 2.609 437 Y HA 0.851 5.402 4.550 0.002 0.000 0.342 437 Y C -0.913 174.984 175.900 -0.005 0.000 1.058 437 Y CA -1.502 56.584 58.100 -0.023 0.000 1.055 437 Y CB 1.795 40.246 38.460 -0.015 0.000 1.292 437 Y HN 0.480 nan 8.280 nan 0.000 0.476 438 S N 1.038 116.693 115.700 -0.074 0.000 2.558 438 S HA 0.771 5.243 4.470 0.003 0.000 0.277 438 S C -2.034 172.514 174.600 -0.086 0.000 1.143 438 S CA -0.741 57.435 58.200 -0.041 0.000 0.865 438 S CB 0.869 64.061 63.200 -0.012 0.000 1.102 438 S HN 0.680 nan 8.310 nan 0.000 0.454 439 F N 0.835 120.992 119.950 0.344 0.000 2.603 439 F HA 0.719 5.247 4.527 0.002 0.000 0.317 439 F C 0.345 176.263 175.800 0.196 0.000 1.066 439 F CA -0.801 57.370 58.000 0.284 0.000 0.941 439 F CB 2.065 41.220 39.000 0.258 0.000 1.291 439 F HN 0.665 nan 8.300 nan 0.000 0.472 440 R N 1.290 121.989 120.500 0.331 0.000 2.476 440 R HA 0.667 5.008 4.340 0.003 0.000 0.305 440 R C -1.116 175.303 176.300 0.199 0.000 0.965 440 R CA 0.018 56.239 56.100 0.202 0.000 0.867 440 R CB 1.919 32.278 30.300 0.099 0.000 1.176 440 R HN 0.909 nan 8.270 nan 0.000 0.447 441 T N 2.780 117.451 114.554 0.195 0.000 2.637 441 T HA 0.528 4.880 4.350 0.003 0.000 0.303 441 T C -1.537 173.230 174.700 0.113 0.000 1.288 441 T CA -0.541 61.680 62.100 0.202 0.000 1.040 441 T CB 0.827 69.824 68.868 0.215 0.000 1.644 441 T HN 0.505 nan 8.240 nan 0.000 0.480 442 I N -0.048 120.538 120.570 0.027 0.000 2.646 442 I HA 0.725 4.896 4.170 0.003 0.000 0.299 442 I C -0.355 175.652 176.117 -0.184 0.000 1.036 442 I CA -1.069 60.154 61.300 -0.127 0.000 1.074 442 I CB 1.513 39.346 38.000 -0.278 0.000 1.258 442 I HN 0.571 nan 8.210 nan 0.000 0.430 443 K N 6.113 126.378 120.400 -0.226 0.000 2.436 443 K HA 0.316 4.638 4.320 0.003 0.000 0.282 443 K C -2.251 174.134 176.600 -0.358 0.000 1.044 443 K CA -1.149 54.908 56.287 -0.383 0.000 1.028 443 K CB 0.411 32.606 32.500 -0.509 0.000 0.919 443 K HN 0.542 nan 8.250 nan 0.000 0.474 444 P HA 0.148 nan 4.420 nan 0.000 0.274 444 P C -0.398 176.762 177.300 -0.233 0.000 1.246 444 P CA -0.487 62.445 63.100 -0.281 0.000 0.795 444 P CB 1.062 32.602 31.700 -0.267 0.000 1.006 445 G N 0.486 109.195 108.800 -0.151 0.000 2.434 445 G HA2 0.565 4.526 3.960 0.003 0.000 0.330 445 G HA3 0.565 4.526 3.960 0.003 0.000 0.330 445 G C -2.695 172.243 174.900 0.062 0.000 1.155 445 G CA -1.719 43.356 45.100 -0.042 0.000 0.917 445 G HN 0.317 nan 8.290 nan 0.000 0.493 446 P HA 0.090 nan 4.420 nan 0.000 0.268 446 P C -1.390 176.143 177.300 0.389 0.000 1.208 446 P CA 0.053 63.319 63.100 0.276 0.000 0.777 446 P CB 0.484 32.338 31.700 0.258 0.000 0.875 447 Y N 3.533 123.976 120.300 0.239 0.000 2.361 447 Y HA 0.452 5.004 4.550 0.002 0.000 0.337 447 Y C -2.625 173.238 175.900 -0.063 0.000 0.965 447 Y CA -2.763 55.360 58.100 0.039 0.000 1.091 447 Y CB 1.937 40.472 38.460 0.124 0.000 1.182 447 Y HN 0.251 nan 8.280 nan 0.000 0.450 448 P HA 0.225 nan 4.420 nan 0.000 0.284 448 P C -1.300 175.518 177.300 -0.802 0.000 1.253 448 P CA 0.067 62.418 63.100 -1.248 0.000 0.800 448 P CB 0.997 31.497 31.700 -2.000 0.000 0.961 449 W N 1.738 122.630 121.300 -0.679 0.000 3.118 449 W HA 0.417 5.078 4.660 0.002 0.000 0.328 449 W C -0.940 175.438 176.519 -0.235 0.000 1.239 449 W CA -1.252 55.881 57.345 -0.354 0.000 1.176 449 W CB 0.486 29.904 29.460 -0.070 0.000 1.433 449 W HN 0.198 nan 8.180 nan 0.000 0.562 450 R N 2.783 123.174 120.500 -0.180 0.000 2.878 450 R HA 0.066 4.408 4.340 0.003 0.000 0.239 450 R C -0.094 175.965 176.300 -0.402 0.000 1.515 450 R CA 0.197 56.135 56.100 -0.270 0.000 1.210 450 R CB -0.128 30.104 30.300 -0.114 0.000 1.209 450 R HN 0.492 nan 8.270 nan 0.000 0.610 451 N N 0.837 119.093 118.700 -0.740 0.000 2.690 451 N HA 0.133 4.875 4.740 0.003 0.000 0.187 451 N C 0.592 175.845 175.510 -0.428 0.000 1.295 451 N CA 0.370 52.977 53.050 -0.738 0.000 1.100 451 N CB 0.150 37.789 38.487 -1.413 0.000 1.336 451 N HN 0.348 nan 8.380 nan 0.000 0.458 452 G N -0.373 108.170 108.800 -0.429 0.000 2.588 452 G HA2 0.320 4.282 3.960 0.003 0.000 0.281 452 G HA3 0.320 4.282 3.960 0.003 0.000 0.281 452 G C -1.801 172.953 174.900 -0.244 0.000 1.236 452 G CA -0.722 44.233 45.100 -0.242 0.000 0.969 452 G HN 0.329 nan 8.290 nan 0.000 0.504 453 P HA -0.015 nan 4.420 nan 0.000 0.223 453 P C 0.513 177.741 177.300 -0.121 0.000 1.151 453 P CA 1.023 64.048 63.100 -0.125 0.000 0.787 453 P CB 0.356 32.013 31.700 -0.072 0.000 0.788 454 N N -0.271 118.368 118.700 -0.102 0.000 2.664 454 N HA 0.081 4.823 4.740 0.003 0.000 0.287 454 N C -1.415 174.100 175.510 0.007 0.000 1.869 454 N CA -0.202 52.839 53.050 -0.014 0.000 0.832 454 N CB -0.206 38.345 38.487 0.107 0.000 1.293 454 N HN -0.266 nan 8.380 nan 0.000 0.498 455 D N 0.304 120.562 120.400 -0.237 0.000 2.210 455 D HA 0.331 4.973 4.640 0.003 0.000 0.249 455 D C -0.648 175.542 176.300 -0.184 0.000 1.078 455 D CA 0.269 54.158 54.000 -0.186 0.000 0.875 455 D CB 0.699 41.181 40.800 -0.531 0.000 1.175 455 D HN 0.242 nan 8.370 nan 0.000 0.440 456 W N 2.027 123.445 121.300 0.196 0.000 2.900 456 W HA 0.310 4.972 4.660 0.003 0.000 0.336 456 W C 0.180 176.855 176.519 0.260 0.000 1.064 456 W CA -0.904 56.574 57.345 0.223 0.000 1.237 456 W CB 1.179 30.686 29.460 0.079 0.000 1.391 456 W HN -0.103 nan 8.180 nan 0.000 0.468 457 R N 2.773 123.518 120.500 0.409 0.000 2.490 457 R HA 0.352 4.693 4.340 0.003 0.000 0.280 457 R C -2.274 174.195 176.300 0.282 0.000 1.077 457 R CA -2.086 54.129 56.100 0.191 0.000 1.065 457 R CB -0.008 30.319 30.300 0.045 0.000 1.003 457 R HN 0.103 nan 8.270 nan 0.000 0.470 458 P HA 0.052 nan 4.420 nan 0.000 0.272 458 P C -0.651 176.874 177.300 0.375 0.000 1.230 458 P CA -0.263 62.968 63.100 0.218 0.000 0.788 458 P CB 0.487 32.249 31.700 0.104 0.000 0.949 459 A N 2.605 125.591 122.820 0.276 0.000 2.546 459 A HA 0.290 4.612 4.320 0.003 0.000 0.243 459 A C 0.345 178.161 177.584 0.386 0.000 1.063 459 A CA 0.653 52.818 52.037 0.214 0.000 0.757 459 A CB -0.806 18.213 19.000 0.032 0.000 0.991 459 A HN 0.781 nan 8.150 nan 0.000 0.503 460 H N -0.193 118.928 119.070 0.085 0.000 3.037 460 H HA 0.654 5.211 4.556 0.003 0.000 0.355 460 H C -1.847 173.319 175.328 -0.270 0.000 1.263 460 H CA -1.145 54.797 56.048 -0.177 0.000 1.129 460 H CB 0.899 30.439 29.762 -0.369 0.000 1.861 460 H HN 0.450 nan 8.280 nan 0.000 0.546 461 I N 2.232 122.561 120.570 -0.401 0.000 2.474 461 I HA 0.204 4.376 4.170 0.003 0.000 0.294 461 I C 0.017 175.849 176.117 -0.474 0.000 1.005 461 I CA -0.771 60.300 61.300 -0.382 0.000 1.113 461 I CB 1.777 39.680 38.000 -0.162 0.000 1.289 461 I HN 0.443 nan 8.210 nan 0.000 0.436 462 H N 5.509 124.204 119.070 -0.625 0.000 2.548 462 H HA 0.392 4.950 4.556 0.003 0.000 0.331 462 H C -1.185 173.652 175.328 -0.819 0.000 1.093 462 H CA 0.172 55.650 56.048 -0.949 0.000 1.367 462 H CB 1.298 29.822 29.762 -2.063 0.000 1.455 462 H HN 0.288 nan 8.280 nan 0.000 0.519 463 F N -0.090 119.564 119.950 -0.493 0.000 2.576 463 F HA 0.453 4.983 4.527 0.004 0.000 0.313 463 F C 0.456 176.244 175.800 -0.019 0.000 1.078 463 F CA -0.669 57.200 58.000 -0.218 0.000 0.921 463 F CB 2.502 41.443 39.000 -0.097 0.000 1.232 463 F HN 0.573 nan 8.300 nan 0.000 0.459 464 G N 3.062 112.006 108.800 0.240 0.000 2.666 464 G HA2 0.687 4.649 3.960 0.003 0.000 0.303 464 G HA3 0.687 4.649 3.960 0.003 0.000 0.303 464 G C -1.853 173.155 174.900 0.180 0.000 1.412 464 G CA -0.493 44.751 45.100 0.240 0.000 0.979 464 G HN 0.391 nan 8.290 nan 0.000 0.507 465 I N 1.771 122.434 120.570 0.155 0.000 2.436 465 I HA 0.288 4.460 4.170 0.003 0.000 0.289 465 I C 1.302 177.484 176.117 0.108 0.000 1.010 465 I CA -0.623 60.751 61.300 0.123 0.000 1.098 465 I CB 2.168 40.233 38.000 0.108 0.000 1.266 465 I HN 0.559 nan 8.210 nan 0.000 0.434 466 S N 4.142 119.915 115.700 0.122 0.000 2.325 466 S HA 0.390 4.862 4.470 0.003 0.000 0.214 466 S C 1.147 175.810 174.600 0.106 0.000 1.031 466 S CA 0.504 58.797 58.200 0.155 0.000 0.972 466 S CB -0.741 62.639 63.200 0.299 0.000 0.908 466 S HN 1.455 nan 8.310 nan 0.000 0.453 467 G N 1.853 110.716 108.800 0.105 0.000 2.782 467 G HA2 -0.131 3.830 3.960 0.003 0.000 0.228 467 G HA3 -0.131 3.830 3.960 0.003 0.000 0.228 467 G C -1.994 172.947 174.900 0.068 0.000 1.372 467 G CA -0.230 44.913 45.100 0.072 0.000 0.862 467 G HN 0.404 nan 8.290 nan 0.000 0.547 468 P HA 0.122 nan 4.420 nan 0.000 0.233 468 P C 0.790 178.104 177.300 0.025 0.000 1.167 468 P CA 1.879 65.031 63.100 0.087 0.000 0.770 468 P CB 0.079 31.891 31.700 0.188 0.000 0.837 469 S N -1.036 114.601 115.700 -0.104 0.000 2.688 469 S HA 0.365 4.836 4.470 0.003 0.000 0.275 469 S C 0.874 175.375 174.600 -0.164 0.000 1.175 469 S CA -0.663 57.440 58.200 -0.161 0.000 0.818 469 S CB 0.217 63.242 63.200 -0.292 0.000 1.157 469 S HN -0.022 nan 8.310 nan 0.000 0.482 470 I N -1.402 119.090 120.570 -0.131 0.000 2.928 470 I HA 0.332 4.504 4.170 0.003 0.000 0.266 470 I C 1.967 178.005 176.117 -0.133 0.000 1.234 470 I CA 0.884 62.132 61.300 -0.087 0.000 1.483 470 I CB -0.481 37.494 38.000 -0.042 0.000 1.097 470 I HN 0.651 nan 8.210 nan 0.000 0.455 471 A N 1.722 124.392 122.820 -0.250 0.000 2.016 471 A HA -0.088 4.234 4.320 0.003 0.000 0.217 471 A C 2.385 179.805 177.584 -0.275 0.000 1.162 471 A CA 1.778 53.651 52.037 -0.273 0.000 0.662 471 A CB -0.979 17.811 19.000 -0.350 0.000 0.812 471 A HN 0.621 nan 8.150 nan 0.000 0.450 472 T N -2.785 111.568 114.554 -0.335 0.000 3.044 472 T HA 0.145 4.497 4.350 0.003 0.000 0.250 472 T C 0.838 175.499 174.700 -0.064 0.000 1.081 472 T CA 0.401 62.386 62.100 -0.191 0.000 1.040 472 T CB -0.329 68.415 68.868 -0.206 0.000 0.962 472 T HN 0.251 nan 8.240 nan 0.000 0.506 473 K N 1.597 121.966 120.400 -0.052 0.000 2.524 473 K HA 0.335 4.657 4.320 0.003 0.000 0.279 473 K C -0.822 175.797 176.600 0.031 0.000 0.993 473 K CA -0.256 56.039 56.287 0.013 0.000 1.030 473 K CB -0.017 32.496 32.500 0.022 0.000 0.891 473 K HN 0.375 nan 8.250 nan 0.000 0.488 474 L N 5.024 126.288 121.223 0.068 0.000 2.466 474 L HA 0.569 4.911 4.340 0.003 0.000 0.258 474 L C -1.594 175.352 176.870 0.127 0.000 0.973 474 L CA -0.507 54.388 54.840 0.091 0.000 0.826 474 L CB 1.706 43.828 42.059 0.104 0.000 1.372 474 L HN 0.764 nan 8.230 nan 0.000 0.409 475 I N 3.116 123.767 120.570 0.136 0.000 2.436 475 I HA 0.593 4.765 4.170 0.003 0.000 0.289 475 I C -0.336 175.868 176.117 0.146 0.000 1.010 475 I CA -0.217 61.187 61.300 0.173 0.000 1.098 475 I CB 2.118 40.245 38.000 0.211 0.000 1.266 475 I HN 0.675 nan 8.210 nan 0.000 0.434 476 T N 4.718 119.350 114.554 0.131 0.000 2.647 476 T HA 0.487 4.839 4.350 0.003 0.000 0.295 476 T C -1.751 172.920 174.700 -0.048 0.000 1.126 476 T CA -0.446 61.694 62.100 0.067 0.000 1.040 476 T CB 2.007 70.932 68.868 0.096 0.000 1.472 476 T HN 0.592 nan 8.240 nan 0.000 0.500 477 Q N 1.255 120.934 119.800 -0.201 0.000 2.305 477 Q HA 0.535 4.876 4.340 0.003 0.000 0.271 477 Q C -1.358 174.137 176.000 -0.841 0.000 1.046 477 Q CA -0.633 54.855 55.803 -0.525 0.000 0.798 477 Q CB 2.927 31.286 28.738 -0.633 0.000 1.286 477 Q HN 0.625 nan 8.270 nan 0.000 0.435 478 L N 2.470 123.084 121.223 -1.014 0.000 2.325 478 L HA 0.550 4.892 4.340 0.003 0.000 0.279 478 L C -1.596 174.508 176.870 -1.277 0.000 1.054 478 L CA -0.498 53.518 54.840 -1.374 0.000 0.804 478 L CB 0.555 41.617 42.059 -1.662 0.000 1.200 478 L HN 0.610 nan 8.230 nan 0.000 0.436 479 Y N 2.976 122.912 120.300 -0.607 0.000 2.549 479 Y HA 0.509 5.061 4.550 0.003 0.000 0.339 479 Y C -0.627 174.926 175.900 -0.577 0.000 1.053 479 Y CA -0.701 57.150 58.100 -0.414 0.000 1.105 479 Y CB 1.493 39.840 38.460 -0.187 0.000 1.258 479 Y HN 0.349 nan 8.280 nan 0.000 0.478 480 F N 0.366 120.298 119.950 -0.029 0.000 2.408 480 F HA 0.261 4.790 4.527 0.002 0.000 0.344 480 F C 0.564 176.378 175.800 0.022 0.000 1.112 480 F CA -1.182 56.745 58.000 -0.122 0.000 1.096 480 F CB 0.933 39.750 39.000 -0.304 0.000 1.129 480 F HN 0.448 nan 8.300 nan 0.000 0.486 481 E N 1.818 122.172 120.200 0.257 0.000 2.652 481 E HA 0.190 4.541 4.350 0.003 0.000 0.255 481 E C 1.231 177.944 176.600 0.188 0.000 0.952 481 E CA 1.174 57.705 56.400 0.219 0.000 0.947 481 E CB 0.141 30.003 29.700 0.271 0.000 0.912 481 E HN 0.936 nan 8.360 nan 0.000 0.489 482 G N 4.194 113.065 108.800 0.118 0.000 2.253 482 G HA2 -0.307 3.655 3.960 0.003 0.000 0.251 482 G HA3 -0.307 3.655 3.960 0.003 0.000 0.251 482 G C 0.148 175.084 174.900 0.060 0.000 0.998 482 G CA 0.140 45.289 45.100 0.081 0.000 0.621 482 G HN 0.738 nan 8.290 nan 0.000 0.524 483 D N 2.046 122.491 120.400 0.076 0.000 2.502 483 D HA 0.180 4.822 4.640 0.003 0.000 0.249 483 D C 0.075 176.383 176.300 0.014 0.000 1.188 483 D CA -0.622 53.409 54.000 0.051 0.000 0.890 483 D CB 1.169 42.024 40.800 0.092 0.000 1.140 483 D HN 0.273 nan 8.370 nan 0.000 0.505 484 P HA -0.090 nan 4.420 nan 0.000 0.226 484 P C 1.779 179.065 177.300 -0.023 0.000 1.153 484 P CA 0.465 63.555 63.100 -0.016 0.000 0.777 484 P CB 0.386 32.072 31.700 -0.023 0.000 0.794 485 L N -0.891 120.323 121.223 -0.016 0.000 2.156 485 L HA -0.082 4.259 4.340 0.003 0.000 0.208 485 L C 2.652 179.497 176.870 -0.042 0.000 1.095 485 L CA 0.803 55.640 54.840 -0.004 0.000 0.770 485 L CB -0.687 41.393 42.059 0.036 0.000 0.914 485 L HN -0.132 nan 8.230 nan 0.000 0.439 486 I N 0.767 121.283 120.570 -0.089 0.000 2.103 486 I HA -0.298 3.874 4.170 0.003 0.000 0.241 486 I C -0.411 175.599 176.117 -0.177 0.000 1.036 486 I CA 1.843 63.020 61.300 -0.205 0.000 1.300 486 I CB -1.763 36.115 38.000 -0.204 0.000 1.010 486 I HN 0.263 nan 8.210 nan 0.000 0.406 487 P HA -0.106 nan 4.420 nan 0.000 0.234 487 P C 1.401 178.667 177.300 -0.057 0.000 1.167 487 P CA 1.483 64.534 63.100 -0.082 0.000 0.763 487 P CB -0.066 31.601 31.700 -0.055 0.000 0.835 488 M N -2.146 117.430 119.600 -0.041 0.000 2.465 488 M HA 0.074 4.556 4.480 0.003 0.000 0.249 488 M C 0.656 176.966 176.300 0.017 0.000 1.130 488 M CA -0.051 55.248 55.300 -0.002 0.000 1.067 488 M CB 0.090 32.704 32.600 0.024 0.000 1.394 488 M HN -0.141 nan 8.290 nan 0.000 0.483 489 C N 3.108 122.395 119.300 -0.021 0.000 2.555 489 C HA 0.155 4.616 4.460 0.003 0.000 0.385 489 C C -1.009 173.976 174.990 -0.007 0.000 1.296 489 C CA -1.469 57.547 59.018 -0.004 0.000 1.757 489 C CB 0.257 27.928 27.740 -0.115 0.000 2.445 489 C HN 0.273 nan 8.230 nan 0.000 0.571 490 P HA -0.081 nan 4.420 nan 0.000 0.218 490 P C 1.342 178.644 177.300 0.004 0.000 1.149 490 P CA 1.521 64.672 63.100 0.086 0.000 0.817 490 P CB 0.072 31.880 31.700 0.180 0.000 0.785 491 I N -1.421 119.075 120.570 -0.122 0.000 2.233 491 I HA -0.161 4.011 4.170 0.003 0.000 0.243 491 I C 2.232 178.245 176.117 -0.172 0.000 1.093 491 I CA 1.062 62.178 61.300 -0.306 0.000 1.380 491 I CB -0.650 37.024 38.000 -0.544 0.000 1.067 491 I HN -0.200 nan 8.210 nan 0.000 0.413 492 V N 1.102 120.901 119.914 -0.192 0.000 2.295 492 V HA -0.286 3.835 4.120 0.003 0.000 0.246 492 V C 2.175 178.188 176.094 -0.136 0.000 1.049 492 V CA 1.846 64.015 62.300 -0.218 0.000 1.024 492 V CB -0.653 30.931 31.823 -0.399 0.000 0.648 492 V HN 0.389 nan 8.190 nan 0.000 0.447 493 K N 0.892 121.233 120.400 -0.098 0.000 2.515 493 K HA -0.084 4.237 4.320 0.003 0.000 0.196 493 K C 2.093 178.677 176.600 -0.027 0.000 1.038 493 K CA 1.178 57.430 56.287 -0.058 0.000 0.967 493 K CB -0.262 32.218 32.500 -0.034 0.000 0.780 493 K HN 0.662 nan 8.250 nan 0.000 0.483 494 S N 0.662 116.353 115.700 -0.016 0.000 2.474 494 S HA -0.060 4.411 4.470 0.003 0.000 0.235 494 S C 0.836 175.434 174.600 -0.003 0.000 0.997 494 S CA 0.383 58.601 58.200 0.029 0.000 0.949 494 S CB -0.373 62.871 63.200 0.073 0.000 0.766 494 S HN 0.158 nan 8.310 nan 0.000 0.517 495 I N 1.770 122.307 120.570 -0.054 0.000 2.304 495 I HA 0.360 4.532 4.170 0.003 0.000 0.291 495 I C 1.334 177.384 176.117 -0.113 0.000 1.018 495 I CA -0.395 60.839 61.300 -0.110 0.000 1.260 495 I CB 1.350 39.242 38.000 -0.180 0.000 1.390 495 I HN 0.190 nan 8.210 nan 0.000 0.475 496 A N 5.202 127.966 122.820 -0.094 0.000 1.968 496 A HA -0.130 4.192 4.320 0.003 0.000 0.217 496 A C 1.084 178.612 177.584 -0.094 0.000 1.169 496 A CA 0.930 52.926 52.037 -0.069 0.000 0.638 496 A CB -0.411 18.573 19.000 -0.028 0.000 0.812 496 A HN 0.809 nan 8.150 nan 0.000 0.446 497 N N 0.261 118.862 118.700 -0.165 0.000 2.419 497 N HA 0.240 4.981 4.740 0.003 0.000 0.264 497 N C -1.727 173.653 175.510 -0.217 0.000 1.031 497 N CA -1.798 51.147 53.050 -0.175 0.000 0.951 497 N CB 1.544 39.898 38.487 -0.221 0.000 1.101 497 N HN 0.005 nan 8.380 nan 0.000 0.488 498 P HA -0.143 nan 4.420 nan 0.000 0.220 498 P C 0.432 177.676 177.300 -0.094 0.000 1.148 498 P CA 1.201 64.243 63.100 -0.096 0.000 0.803 498 P CB 0.403 32.075 31.700 -0.047 0.000 0.782 499 E N 0.085 120.242 120.200 -0.072 0.000 2.150 499 E HA -0.049 4.302 4.350 0.003 0.000 0.193 499 E C 2.252 178.799 176.600 -0.088 0.000 0.985 499 E CA 1.247 57.659 56.400 0.019 0.000 0.814 499 E CB -0.740 29.090 29.700 0.217 0.000 0.752 499 E HN 0.187 nan 8.360 nan 0.000 0.466 500 A N -0.002 122.499 122.820 -0.532 0.000 1.968 500 A HA -0.087 4.234 4.320 0.003 0.000 0.217 500 A C 2.320 179.690 177.584 -0.357 0.000 1.169 500 A CA 0.922 52.432 52.037 -0.878 0.000 0.638 500 A CB -0.359 17.635 19.000 -1.677 0.000 0.812 500 A HN 0.148 nan 8.150 nan 0.000 0.446 501 V N 0.173 119.936 119.914 -0.253 0.000 2.407 501 V HA -0.252 3.870 4.120 0.003 0.000 0.248 501 V C 2.602 178.677 176.094 -0.032 0.000 1.055 501 V CA 1.858 64.083 62.300 -0.126 0.000 1.049 501 V CB -0.773 30.971 31.823 -0.131 0.000 0.662 501 V HN 0.519 nan 8.190 nan 0.000 0.455 502 Q N -0.134 119.654 119.800 -0.021 0.000 2.181 502 Q HA -0.241 4.101 4.340 0.003 0.000 0.205 502 Q C 2.223 178.268 176.000 0.075 0.000 0.980 502 Q CA 1.484 57.307 55.803 0.034 0.000 0.862 502 Q CB -0.348 28.415 28.738 0.042 0.000 0.905 502 Q HN 0.686 nan 8.270 nan 0.000 0.429 503 Q N -0.293 119.555 119.800 0.079 0.000 2.369 503 Q HA 0.011 4.353 4.340 0.003 0.000 0.206 503 Q C 1.679 177.782 176.000 0.172 0.000 0.963 503 Q CA 0.421 56.287 55.803 0.105 0.000 0.894 503 Q CB 0.228 29.041 28.738 0.126 0.000 0.965 503 Q HN 0.365 nan 8.270 nan 0.000 0.475 504 L N 0.107 121.439 121.223 0.182 0.000 2.567 504 L HA 0.184 4.526 4.340 0.003 0.000 0.225 504 L C 0.424 177.378 176.870 0.140 0.000 1.119 504 L CA -0.044 54.936 54.840 0.233 0.000 0.871 504 L CB 0.355 42.531 42.059 0.194 0.000 1.036 504 L HN 0.090 nan 8.230 nan 0.000 0.459 505 I N 0.860 121.523 120.570 0.155 0.000 2.304 505 I HA 0.259 4.430 4.170 0.003 0.000 0.291 505 I C 0.643 176.821 176.117 0.103 0.000 1.018 505 I CA -0.317 61.031 61.300 0.079 0.000 1.260 505 I CB 1.318 39.375 38.000 0.095 0.000 1.390 505 I HN -0.051 nan 8.210 nan 0.000 0.475 506 A N 7.883 130.678 122.820 -0.042 0.000 2.388 506 A HA 0.470 4.791 4.320 0.003 0.000 0.257 506 A C -0.101 177.634 177.584 0.252 0.000 1.095 506 A CA -0.487 51.611 52.037 0.101 0.000 0.791 506 A CB 0.398 19.313 19.000 -0.142 0.000 1.029 506 A HN 0.587 nan 8.150 nan 0.000 0.489 507 K N 1.417 121.982 120.400 0.274 0.000 2.156 507 K HA 0.360 4.682 4.320 0.003 0.000 0.254 507 K C -0.692 175.977 176.600 0.116 0.000 0.950 507 K CA -0.926 55.491 56.287 0.216 0.000 0.849 507 K CB 1.884 34.455 32.500 0.118 0.000 1.100 507 K HN 0.572 nan 8.250 nan 0.000 0.434 508 L N 2.180 123.384 121.223 -0.032 0.000 2.499 508 L HA -0.010 4.331 4.340 0.003 0.000 0.273 508 L C -0.219 176.524 176.870 -0.211 0.000 1.195 508 L CA 0.848 55.453 54.840 -0.392 0.000 0.882 508 L CB -0.060 41.861 42.059 -0.229 0.000 1.133 508 L HN 0.509 nan 8.230 nan 0.000 0.483 509 D N 4.918 125.165 120.400 -0.254 0.000 2.404 509 D HA 0.176 4.818 4.640 0.003 0.000 0.267 509 D C 0.803 177.041 176.300 -0.103 0.000 1.194 509 D CA -0.359 53.573 54.000 -0.113 0.000 0.910 509 D CB 0.646 41.414 40.800 -0.054 0.000 1.090 509 D HN 0.479 nan 8.370 nan 0.000 0.511 510 M N 1.134 120.682 119.600 -0.086 0.000 2.213 510 M HA -0.087 4.395 4.480 0.003 0.000 0.263 510 M C 1.238 177.513 176.300 -0.041 0.000 1.062 510 M CA 0.843 56.105 55.300 -0.063 0.000 1.105 510 M CB -0.692 31.879 32.600 -0.049 0.000 1.385 510 M HN 0.384 nan 8.290 nan 0.000 0.417 511 N N 0.373 119.051 118.700 -0.036 0.000 2.453 511 N HA -0.145 4.597 4.740 0.003 0.000 0.183 511 N C 1.040 176.533 175.510 -0.027 0.000 1.041 511 N CA 0.925 53.958 53.050 -0.027 0.000 0.900 511 N CB -0.334 38.139 38.487 -0.023 0.000 0.961 511 N HN 0.397 nan 8.380 nan 0.000 0.443 512 N N 0.246 118.929 118.700 -0.028 0.000 2.220 512 N HA 0.154 4.896 4.740 0.003 0.000 0.195 512 N C -0.169 175.335 175.510 -0.010 0.000 1.123 512 N CA -0.183 52.854 53.050 -0.021 0.000 0.874 512 N CB 0.393 38.870 38.487 -0.016 0.000 0.995 512 N HN 0.128 nan 8.380 nan 0.000 0.498 513 A N 0.211 123.021 122.820 -0.017 0.000 2.406 513 A HA 0.313 4.635 4.320 0.003 0.000 0.243 513 A C -0.193 177.390 177.584 -0.002 0.000 1.082 513 A CA -0.120 51.912 52.037 -0.008 0.000 0.786 513 A CB 0.118 19.105 19.000 -0.022 0.000 1.029 513 A HN 0.263 nan 8.150 nan 0.000 0.495 514 N N 1.659 120.363 118.700 0.007 0.000 2.501 514 N HA 0.390 5.132 4.740 0.003 0.000 0.245 514 N C -2.864 172.649 175.510 0.004 0.000 0.974 514 N CA -1.498 51.557 53.050 0.007 0.000 0.941 514 N CB 0.984 39.480 38.487 0.015 0.000 1.122 514 N HN 0.268 nan 8.380 nan 0.000 0.507 515 P HA -0.037 nan 4.420 nan 0.000 0.263 515 P C 0.436 177.737 177.300 0.001 0.000 1.175 515 P CA 0.268 63.367 63.100 -0.002 0.000 0.761 515 P CB 0.378 32.076 31.700 -0.003 0.000 0.794 516 M N -0.411 119.189 119.600 0.000 0.000 2.762 516 M HA -0.251 4.231 4.480 0.003 0.000 0.190 516 M C 0.294 176.597 176.300 0.004 0.000 0.586 516 M CA 1.349 56.650 55.300 0.001 0.000 0.620 516 M CB -2.137 30.463 32.600 0.001 0.000 2.269 516 M HN 0.496 nan 8.290 nan 0.000 0.563 517 D N -0.517 119.886 120.400 0.006 0.000 3.118 517 D HA 0.268 4.910 4.640 0.003 0.000 0.222 517 D C 0.176 176.485 176.300 0.015 0.000 1.470 517 D CA 1.608 55.614 54.000 0.011 0.000 1.347 517 D CB 0.798 41.606 40.800 0.014 0.000 1.221 517 D HN 0.594 nan 8.370 nan 0.000 0.326 518 C N 0.496 119.808 119.300 0.020 0.000 3.239 518 C HA 0.783 5.245 4.460 0.003 0.000 0.317 518 C C -0.119 174.889 174.990 0.030 0.000 1.310 518 C CA -1.248 57.789 59.018 0.032 0.000 1.371 518 C CB 0.324 28.093 27.740 0.048 0.000 1.714 518 C HN 0.315 nan 8.230 nan 0.000 0.473 519 L N 1.647 122.895 121.223 0.042 0.000 2.472 519 L HA 0.835 5.176 4.340 0.003 0.000 0.256 519 L C 0.650 177.548 176.870 0.047 0.000 1.111 519 L CA -0.103 54.748 54.840 0.019 0.000 0.800 519 L CB 1.030 43.096 42.059 0.012 0.000 1.286 519 L HN 1.115 nan 8.230 nan 0.000 0.479 520 A N -0.186 122.612 122.820 -0.035 0.000 2.520 520 A HA 0.696 5.018 4.320 0.003 0.000 0.298 520 A C -1.925 175.560 177.584 -0.165 0.000 1.051 520 A CA -0.355 51.693 52.037 0.017 0.000 0.690 520 A CB 1.045 20.059 19.000 0.023 0.000 1.281 520 A HN 0.458 nan 8.150 nan 0.000 0.402 521 Y N 0.205 120.591 120.300 0.144 0.000 2.429 521 Y HA 0.718 5.269 4.550 0.002 0.000 0.342 521 Y C 0.382 176.361 175.900 0.133 0.000 1.004 521 Y CA -0.432 57.758 58.100 0.150 0.000 1.075 521 Y CB 2.171 40.751 38.460 0.201 0.000 1.214 521 Y HN 0.773 nan 8.280 nan 0.000 0.455 522 R N 2.686 123.331 120.500 0.240 0.000 2.343 522 R HA 0.530 4.871 4.340 0.003 0.000 0.320 522 R C -2.291 174.172 176.300 0.271 0.000 0.956 522 R CA -0.472 55.740 56.100 0.186 0.000 0.836 522 R CB 0.421 30.784 30.300 0.106 0.000 1.151 522 R HN 0.540 nan 8.270 nan 0.000 0.450 523 F N 4.403 124.390 119.950 0.062 0.000 2.577 523 F HA 0.423 4.951 4.527 0.002 0.000 0.344 523 F C -1.293 174.550 175.800 0.071 0.000 1.145 523 F CA -1.081 56.931 58.000 0.019 0.000 0.996 523 F CB 1.209 40.167 39.000 -0.071 0.000 1.248 523 F HN 0.552 nan 8.300 nan 0.000 0.447 524 D N 6.427 126.624 120.400 -0.338 0.000 2.175 524 D HA 0.478 5.120 4.640 0.003 0.000 0.248 524 D C -0.178 175.784 176.300 -0.564 0.000 1.047 524 D CA 0.137 53.956 54.000 -0.303 0.000 0.883 524 D CB 2.318 43.025 40.800 -0.155 0.000 1.180 524 D HN 0.405 nan 8.370 nan 0.000 0.438 525 I N 1.076 121.430 120.570 -0.359 0.000 2.433 525 I HA 0.266 4.438 4.170 0.003 0.000 0.292 525 I C -0.483 175.542 176.117 -0.154 0.000 1.001 525 I CA -1.019 60.086 61.300 -0.324 0.000 1.119 525 I CB 2.114 39.966 38.000 -0.247 0.000 1.289 525 I HN -0.096 nan 8.210 nan 0.000 0.438 526 V N 6.992 126.837 119.914 -0.115 0.000 2.357 526 V HA 0.443 4.564 4.120 0.003 0.000 0.284 526 V C 0.124 176.211 176.094 -0.011 0.000 1.018 526 V CA -0.485 61.780 62.300 -0.058 0.000 0.841 526 V CB 1.388 33.173 31.823 -0.063 0.000 0.991 526 V HN 0.491 nan 8.190 nan 0.000 0.437 527 L N 3.931 125.160 121.223 0.010 0.000 2.358 527 L HA 0.612 4.954 4.340 0.003 0.000 0.268 527 L C 0.705 177.612 176.870 0.060 0.000 1.032 527 L CA -1.034 53.835 54.840 0.048 0.000 0.805 527 L CB 1.113 43.206 42.059 0.058 0.000 1.253 527 L HN 0.524 nan 8.230 nan 0.000 0.452 528 R N 0.467 121.023 120.500 0.093 0.000 2.583 528 R HA 0.069 4.410 4.340 0.003 0.000 0.274 528 R C 0.306 176.721 176.300 0.191 0.000 0.998 528 R CA 0.029 56.205 56.100 0.128 0.000 1.081 528 R CB 0.017 30.423 30.300 0.176 0.000 0.940 528 R HN 0.811 nan 8.270 nan 0.000 0.413 529 G N 1.768 110.603 108.800 0.059 0.000 2.432 529 G HA2 -0.017 3.945 3.960 0.003 0.000 0.239 529 G HA3 -0.017 3.945 3.960 0.003 0.000 0.239 529 G C -0.607 174.453 174.900 0.267 0.000 1.291 529 G CA -0.322 44.809 45.100 0.051 0.000 0.863 529 G HN 0.572 nan 8.290 nan 0.000 0.560 530 Q N 0.746 120.714 119.800 0.280 0.000 2.316 530 Q HA 0.565 4.907 4.340 0.003 0.000 0.264 530 Q C 0.050 175.958 176.000 -0.154 0.000 0.987 530 Q CA -0.935 54.765 55.803 -0.172 0.000 0.852 530 Q CB 1.175 29.816 28.738 -0.162 0.000 1.287 530 Q HN 0.776 nan 8.270 nan 0.000 0.448 531 R N 0.107 120.425 120.500 -0.304 0.000 2.836 531 R HA 0.759 5.100 4.340 0.003 0.000 0.269 531 R C -1.145 174.969 176.300 -0.309 0.000 1.010 531 R CA -0.863 55.052 56.100 -0.307 0.000 0.930 531 R CB 0.728 30.872 30.300 -0.258 0.000 1.218 531 R HN 0.399 nan 8.270 nan 0.000 0.473 532 K N 0.502 120.741 120.400 -0.268 0.000 2.202 532 K HA 0.283 4.605 4.320 0.003 0.000 0.264 532 K C 0.300 176.730 176.600 -0.284 0.000 1.010 532 K CA -0.005 56.148 56.287 -0.223 0.000 0.940 532 K CB 0.217 32.619 32.500 -0.164 0.000 0.983 532 K HN 0.771 nan 8.250 nan 0.000 0.475 533 T N -0.428 113.993 114.554 -0.222 0.000 2.813 533 T HA 0.518 4.870 4.350 0.003 0.000 0.297 533 T C 0.043 174.630 174.700 -0.187 0.000 1.036 533 T CA 0.142 62.104 62.100 -0.229 0.000 1.044 533 T CB 0.215 69.015 68.868 -0.113 0.000 0.993 533 T HN 1.132 nan 8.240 nan 0.000 0.535 534 H N -1.600 117.442 119.070 -0.045 0.000 3.085 534 H HA 0.414 4.972 4.556 0.002 0.000 0.356 534 H C -0.492 174.861 175.328 0.041 0.000 1.178 534 H CA -2.621 53.358 56.048 -0.115 0.000 1.214 534 H CB -0.433 29.273 29.762 -0.094 0.000 1.881 534 H HN 0.598 nan 8.280 nan 0.000 0.538 535 F N -0.642 119.395 119.950 0.144 0.000 3.019 535 F HA -0.265 4.264 4.527 0.003 0.000 0.259 535 F C 0.666 176.509 175.800 0.071 0.000 0.976 535 F CA 1.267 59.307 58.000 0.067 0.000 0.876 535 F CB -1.512 37.496 39.000 0.013 0.000 0.784 535 F HN 0.702 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.296 120.200 0.160 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.738 29.700 0.064 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440