REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pck_1_N 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 -0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 0.320 123.139 122.820 -0.001 0.000 2.366 302 A HA 0.633 4.955 4.320 0.003 0.000 0.249 302 A C 0.101 177.690 177.584 0.008 0.000 1.084 302 A CA 0.759 52.799 52.037 0.004 0.000 0.794 302 A CB -0.081 18.920 19.000 0.001 0.000 1.034 302 A HN 0.859 nan 8.150 nan 0.000 0.491 303 Q N 0.287 120.095 119.800 0.013 0.000 2.389 303 Q HA 0.512 4.854 4.340 0.003 0.000 0.277 303 Q C -0.959 175.053 176.000 0.020 0.000 1.082 303 Q CA -0.296 55.514 55.803 0.012 0.000 0.810 303 Q CB 1.273 30.014 28.738 0.004 0.000 1.374 303 Q HN 0.882 nan 8.270 nan 0.000 0.422 304 D N 0.878 121.289 120.400 0.017 0.000 2.455 304 D HA 0.143 4.785 4.640 0.003 0.000 0.234 304 D C 0.380 176.680 176.300 -0.000 0.000 1.224 304 D CA 0.408 54.421 54.000 0.021 0.000 0.999 304 D CB 0.162 40.975 40.800 0.022 0.000 1.072 304 D HN 0.634 nan 8.370 nan 0.000 0.514 305 N N 0.432 119.127 118.700 -0.008 0.000 2.166 305 N HA 0.097 4.838 4.740 0.003 0.000 0.213 305 N C -0.517 174.943 175.510 -0.083 0.000 1.222 305 N CA -0.435 52.591 53.050 -0.041 0.000 0.900 305 N CB 0.782 39.248 38.487 -0.035 0.000 1.055 305 N HN 0.007 nan 8.380 nan 0.000 0.515 306 S N -0.158 115.490 115.700 -0.087 0.000 2.634 306 S HA 0.636 5.108 4.470 0.003 0.000 0.296 306 S C -0.904 173.556 174.600 -0.233 0.000 1.104 306 S CA -0.853 57.212 58.200 -0.225 0.000 0.920 306 S CB 1.917 64.922 63.200 -0.325 0.000 1.111 306 S HN 0.057 nan 8.310 nan 0.000 0.493 307 R N 0.643 120.909 120.500 -0.390 0.000 2.750 307 R HA 0.567 4.908 4.340 0.003 0.000 0.281 307 R C -1.728 174.293 176.300 -0.465 0.000 0.972 307 R CA -0.469 55.481 56.100 -0.249 0.000 0.912 307 R CB 1.048 31.261 30.300 -0.145 0.000 1.187 307 R HN 0.521 nan 8.270 nan 0.000 0.464 308 F N 0.200 120.166 119.950 0.027 0.000 2.495 308 F HA 0.340 4.868 4.527 0.002 0.000 0.327 308 F C 0.641 176.464 175.800 0.039 0.000 1.103 308 F CA -1.119 56.907 58.000 0.043 0.000 0.949 308 F CB 1.455 40.478 39.000 0.038 0.000 1.142 308 F HN 0.009 nan 8.300 nan 0.000 0.457 309 V N 4.765 124.791 119.914 0.188 0.000 2.617 309 V HA -0.076 4.045 4.120 0.003 0.000 0.304 309 V C 0.569 176.725 176.094 0.104 0.000 1.040 309 V CA -0.231 62.127 62.300 0.097 0.000 1.149 309 V CB -0.234 31.593 31.823 0.008 0.000 0.914 309 V HN 0.342 nan 8.190 nan 0.000 0.487 310 I N 5.673 126.288 120.570 0.075 0.000 2.683 310 I HA 0.080 4.252 4.170 0.003 0.000 0.286 310 I C 1.134 177.292 176.117 0.068 0.000 1.175 310 I CA 0.405 61.748 61.300 0.071 0.000 1.429 310 I CB -0.404 37.630 38.000 0.058 0.000 1.371 310 I HN 0.629 nan 8.210 nan 0.000 0.569 311 R N 3.629 124.177 120.500 0.081 0.000 2.623 311 R HA -0.008 4.333 4.340 0.003 0.000 0.271 311 R C -0.030 176.351 176.300 0.135 0.000 1.043 311 R CA -0.232 55.940 56.100 0.120 0.000 1.083 311 R CB 0.384 30.737 30.300 0.087 0.000 0.974 311 R HN 0.475 nan 8.270 nan 0.000 0.436 312 D N 2.413 122.929 120.400 0.193 0.000 2.441 312 D HA 0.067 4.708 4.640 0.003 0.000 0.221 312 D C 0.507 176.994 176.300 0.312 0.000 1.156 312 D CA -0.136 53.976 54.000 0.187 0.000 0.896 312 D CB 0.575 41.438 40.800 0.106 0.000 1.028 312 D HN 0.339 nan 8.370 nan 0.000 0.509 313 R N 2.352 122.982 120.500 0.217 0.000 2.339 313 R HA 0.071 4.412 4.340 0.003 0.000 0.199 313 R C 1.056 177.468 176.300 0.187 0.000 1.018 313 R CA 0.321 56.541 56.100 0.200 0.000 1.036 313 R CB 0.302 30.672 30.300 0.117 0.000 0.899 313 R HN 0.353 nan 8.270 nan 0.000 0.473 314 N N -0.637 118.179 118.700 0.193 0.000 2.325 314 N HA -0.085 4.657 4.740 0.003 0.000 0.182 314 N C 0.817 176.454 175.510 0.213 0.000 1.088 314 N CA 0.348 53.496 53.050 0.165 0.000 0.879 314 N CB 0.276 38.842 38.487 0.132 0.000 0.983 314 N HN 0.394 nan 8.380 nan 0.000 0.471 315 W N 1.839 123.157 121.300 0.029 0.000 2.526 315 W HA 0.027 4.687 4.660 0.001 0.000 0.294 315 W C 0.519 176.986 176.519 -0.086 0.000 1.181 315 W CA 0.623 57.937 57.345 -0.051 0.000 1.373 315 W CB -0.112 29.283 29.460 -0.108 0.000 1.112 315 W HN -0.015 nan 8.180 nan 0.000 0.545 316 H N 1.519 120.684 119.070 0.158 0.000 2.679 316 H HA 0.086 4.644 4.556 0.003 0.000 0.369 316 H C -1.778 173.553 175.328 0.005 0.000 1.178 316 H CA -0.666 55.412 56.048 0.050 0.000 1.419 316 H CB -0.005 29.819 29.762 0.104 0.000 1.458 316 H HN -0.129 nan 8.280 nan 0.000 0.605 317 P HA 0.023 nan 4.420 nan 0.000 0.271 317 P C 0.095 177.456 177.300 0.102 0.000 1.218 317 P CA -0.312 62.833 63.100 0.076 0.000 0.780 317 P CB 1.086 32.832 31.700 0.077 0.000 0.901 318 K N 1.331 121.777 120.400 0.078 0.000 2.120 318 K HA 0.276 4.598 4.320 0.003 0.000 0.245 318 K C 1.522 178.164 176.600 0.071 0.000 1.024 318 K CA -0.265 56.065 56.287 0.071 0.000 0.906 318 K CB 0.241 32.775 32.500 0.057 0.000 1.051 318 K HN 0.441 nan 8.250 nan 0.000 0.491 319 A N 1.041 123.893 122.820 0.055 0.000 1.854 319 A HA -0.089 4.233 4.320 0.003 0.000 0.214 319 A C 0.824 178.430 177.584 0.036 0.000 1.192 319 A CA 0.931 52.994 52.037 0.044 0.000 0.611 319 A CB -0.197 18.819 19.000 0.028 0.000 0.832 319 A HN 0.419 nan 8.150 nan 0.000 0.442 320 L N 2.168 123.410 121.223 0.031 0.000 2.282 320 L HA 0.430 4.772 4.340 0.003 0.000 0.287 320 L C -0.184 176.710 176.870 0.040 0.000 1.075 320 L CA 0.722 55.575 54.840 0.022 0.000 0.839 320 L CB 0.467 42.534 42.059 0.013 0.000 1.219 320 L HN 0.256 nan 8.230 nan 0.000 0.434 321 T N 2.692 117.279 114.554 0.055 0.000 3.209 321 T HA 0.395 4.746 4.350 0.003 0.000 0.366 321 T C -2.014 172.742 174.700 0.093 0.000 1.293 321 T CA -1.420 60.732 62.100 0.087 0.000 1.417 321 T CB 0.909 69.859 68.868 0.136 0.000 1.013 321 T HN 0.350 nan 8.240 nan 0.000 0.572 322 P HA -0.120 nan 4.420 nan 0.000 0.217 322 P C 1.068 178.404 177.300 0.060 0.000 1.148 322 P CA 1.099 64.222 63.100 0.038 0.000 0.834 322 P CB 0.149 31.860 31.700 0.019 0.000 0.783 323 D N -2.266 118.185 120.400 0.084 0.000 2.218 323 D HA -0.149 4.492 4.640 0.003 0.000 0.204 323 D C 0.514 176.921 176.300 0.177 0.000 0.976 323 D CA 0.895 54.950 54.000 0.091 0.000 0.853 323 D CB -0.572 40.273 40.800 0.076 0.000 0.939 323 D HN 0.227 nan 8.370 nan 0.000 0.481 324 Y N 2.444 122.785 120.300 0.068 0.000 2.676 324 Y HA 0.168 4.719 4.550 0.003 0.000 0.338 324 Y C 1.093 177.045 175.900 0.086 0.000 1.057 324 Y CA -1.133 57.048 58.100 0.135 0.000 1.314 324 Y CB -0.264 38.291 38.460 0.159 0.000 1.164 324 Y HN -0.251 nan 8.280 nan 0.000 0.509 325 K N 1.634 122.102 120.400 0.113 0.000 2.049 325 K HA -0.235 4.087 4.320 0.003 0.000 0.219 325 K C 1.601 178.115 176.600 -0.144 0.000 1.056 325 K CA 2.596 58.862 56.287 -0.034 0.000 0.946 325 K CB -0.249 32.231 32.500 -0.033 0.000 0.723 325 K HN 0.555 nan 8.250 nan 0.000 0.453 326 T N 0.804 115.212 114.554 -0.243 0.000 2.897 326 T HA -0.140 4.211 4.350 0.003 0.000 0.271 326 T C 2.016 176.523 174.700 -0.321 0.000 1.084 326 T CA 1.510 63.455 62.100 -0.259 0.000 1.123 326 T CB -0.294 68.455 68.868 -0.198 0.000 0.865 326 T HN 0.442 nan 8.240 nan 0.000 0.496 327 S N 1.145 116.562 115.700 -0.472 0.000 2.423 327 S HA -0.037 4.434 4.470 0.003 0.000 0.231 327 S C 1.990 176.507 174.600 -0.138 0.000 1.014 327 S CA 0.506 58.522 58.200 -0.305 0.000 0.965 327 S CB -0.694 62.359 63.200 -0.246 0.000 0.785 327 S HN 0.515 nan 8.310 nan 0.000 0.495 328 I N 2.083 122.585 120.570 -0.114 0.000 2.127 328 I HA -0.172 3.999 4.170 0.003 0.000 0.241 328 I C 2.943 179.028 176.117 -0.052 0.000 1.075 328 I CA 1.616 62.878 61.300 -0.063 0.000 1.334 328 I CB -0.473 37.498 38.000 -0.048 0.000 1.040 328 I HN 0.487 nan 8.210 nan 0.000 0.405 329 A N -0.060 122.725 122.820 -0.059 0.000 2.178 329 A HA 0.079 4.400 4.320 0.003 0.000 0.211 329 A C 1.815 179.373 177.584 -0.043 0.000 1.157 329 A CA 0.332 52.342 52.037 -0.044 0.000 0.780 329 A CB -0.169 18.807 19.000 -0.040 0.000 0.828 329 A HN 0.325 nan 8.150 nan 0.000 0.476 330 R N 0.713 121.177 120.500 -0.060 0.000 2.609 330 R HA 0.172 4.514 4.340 0.003 0.000 0.326 330 R C -0.612 175.666 176.300 -0.036 0.000 1.090 330 R CA 0.342 56.413 56.100 -0.049 0.000 1.072 330 R CB 0.273 30.537 30.300 -0.061 0.000 1.330 330 R HN 0.466 nan 8.270 nan 0.000 0.572 331 S N 0.508 116.190 115.700 -0.029 0.000 2.502 331 S HA 0.539 5.010 4.470 0.003 0.000 0.304 331 S C -2.339 172.256 174.600 -0.008 0.000 1.097 331 S CA -1.697 56.495 58.200 -0.015 0.000 1.045 331 S CB 2.040 65.233 63.200 -0.012 0.000 1.019 331 S HN -0.060 nan 8.310 nan 0.000 0.481 332 P HA 0.316 nan 4.420 nan 0.000 0.270 332 P C 0.093 177.394 177.300 0.002 0.000 1.223 332 P CA -0.508 62.592 63.100 0.000 0.000 0.785 332 P CB 0.605 32.307 31.700 0.003 0.000 0.923 333 R N -0.474 120.027 120.500 0.002 0.000 2.316 333 R HA 0.155 4.496 4.340 0.003 0.000 0.201 333 R C 0.638 176.942 176.300 0.006 0.000 0.888 333 R CA 0.360 56.462 56.100 0.003 0.000 1.041 333 R CB 0.177 30.478 30.300 0.001 0.000 1.115 333 R HN 0.562 nan 8.270 nan 0.000 0.559 334 Q N 0.486 120.289 119.800 0.005 0.000 2.260 334 Q HA 0.450 4.791 4.340 0.003 0.000 0.242 334 Q C -0.282 175.724 176.000 0.010 0.000 0.932 334 Q CA -0.346 55.461 55.803 0.007 0.000 0.891 334 Q CB 1.433 30.175 28.738 0.006 0.000 1.222 334 Q HN 0.058 nan 8.270 nan 0.000 0.453 335 A N 2.112 124.939 122.820 0.011 0.000 2.445 335 A HA 0.285 4.606 4.320 0.003 0.000 0.242 335 A C 0.145 177.737 177.584 0.013 0.000 1.075 335 A CA -0.370 51.675 52.037 0.014 0.000 0.777 335 A CB 0.067 19.076 19.000 0.015 0.000 1.013 335 A HN 0.683 nan 8.150 nan 0.000 0.493 336 L N 1.570 122.801 121.223 0.015 0.000 2.461 336 L HA 0.164 4.505 4.340 0.003 0.000 0.272 336 L C -0.152 176.727 176.870 0.014 0.000 1.197 336 L CA -0.342 54.506 54.840 0.013 0.000 0.836 336 L CB 0.517 42.585 42.059 0.014 0.000 1.105 336 L HN 0.407 nan 8.230 nan 0.000 0.477 337 V N 2.107 122.029 119.914 0.013 0.000 2.383 337 V HA 0.142 4.264 4.120 0.003 0.000 0.275 337 V C 0.311 176.415 176.094 0.017 0.000 1.036 337 V CA -0.358 61.951 62.300 0.014 0.000 0.889 337 V CB 1.385 33.215 31.823 0.012 0.000 0.985 337 V HN 0.784 nan 8.190 nan 0.000 0.459 338 S N 6.601 122.313 115.700 0.019 0.000 2.528 338 S HA 0.603 5.074 4.470 0.003 0.000 0.277 338 S C -0.112 174.502 174.600 0.023 0.000 1.297 338 S CA -0.298 57.916 58.200 0.023 0.000 1.052 338 S CB 0.368 63.583 63.200 0.026 0.000 0.917 338 S HN 0.683 nan 8.310 nan 0.000 0.492 339 I N 0.668 121.253 120.570 0.025 0.000 2.689 339 I HA 0.706 4.878 4.170 0.003 0.000 0.299 339 I C -2.570 173.566 176.117 0.032 0.000 1.059 339 I CA -2.653 58.663 61.300 0.026 0.000 1.055 339 I CB 1.569 39.583 38.000 0.022 0.000 1.243 339 I HN 0.328 nan 8.210 nan 0.000 0.425 340 P HA 0.273 nan 4.420 nan 0.000 0.274 340 P C -1.147 176.179 177.300 0.043 0.000 1.231 340 P CA -0.255 62.868 63.100 0.039 0.000 0.790 340 P CB 0.761 32.482 31.700 0.035 0.000 0.951 341 Q N 0.593 120.426 119.800 0.054 0.000 2.352 341 Q HA 0.389 4.731 4.340 0.003 0.000 0.260 341 Q C 0.430 176.463 176.000 0.055 0.000 0.976 341 Q CA 0.099 55.943 55.803 0.067 0.000 0.881 341 Q CB 0.622 29.422 28.738 0.103 0.000 1.235 341 Q HN 0.656 nan 8.270 nan 0.000 0.419 342 S N 0.971 116.704 115.700 0.054 0.000 2.732 342 S HA 0.362 4.833 4.470 0.003 0.000 0.293 342 S C 0.539 175.168 174.600 0.049 0.000 1.159 342 S CA -0.904 57.322 58.200 0.043 0.000 0.847 342 S CB 0.598 63.817 63.200 0.031 0.000 1.169 342 S HN 0.763 nan 8.310 nan 0.000 0.501 343 I N 1.357 121.950 120.570 0.038 0.000 2.335 343 I HA -0.154 4.018 4.170 0.003 0.000 0.251 343 I C 2.079 178.216 176.117 0.033 0.000 1.129 343 I CA 1.644 62.966 61.300 0.037 0.000 1.402 343 I CB -0.333 37.682 38.000 0.024 0.000 1.069 343 I HN 0.740 nan 8.210 nan 0.000 0.424 344 S N 0.446 116.161 115.700 0.026 0.000 2.368 344 S HA -0.186 4.286 4.470 0.003 0.000 0.225 344 S C 1.685 176.295 174.600 0.016 0.000 1.030 344 S CA 1.695 59.905 58.200 0.017 0.000 0.999 344 S CB -0.158 63.051 63.200 0.014 0.000 0.844 344 S HN 0.521 nan 8.310 nan 0.000 0.459 345 E N 0.204 120.420 120.200 0.026 0.000 2.318 345 E HA 0.019 4.371 4.350 0.003 0.000 0.193 345 E C 2.040 178.653 176.600 0.022 0.000 0.998 345 E CA 1.029 57.439 56.400 0.018 0.000 0.859 345 E CB -0.168 29.550 29.700 0.030 0.000 0.812 345 E HN 0.612 nan 8.360 nan 0.000 0.492 346 T N -1.920 112.688 114.554 0.090 0.000 3.107 346 T HA 0.089 4.441 4.350 0.003 0.000 0.249 346 T C 0.824 175.627 174.700 0.172 0.000 1.096 346 T CA 0.236 62.464 62.100 0.213 0.000 1.012 346 T CB -0.319 68.720 68.868 0.284 0.000 0.977 346 T HN 0.124 nan 8.240 nan 0.000 0.527 347 T N -1.909 112.685 114.554 0.066 0.000 2.927 347 T HA 0.810 5.162 4.350 0.003 0.000 0.286 347 T C 0.017 174.711 174.700 -0.009 0.000 1.040 347 T CA -0.462 61.661 62.100 0.038 0.000 1.010 347 T CB 1.883 70.766 68.868 0.026 0.000 1.177 347 T HN 0.584 nan 8.240 nan 0.000 0.546 348 G N 0.468 109.254 108.800 -0.024 0.000 2.466 348 G HA2 0.606 4.567 3.960 0.003 0.000 0.291 348 G HA3 0.606 4.567 3.960 0.003 0.000 0.291 348 G C -3.171 171.667 174.900 -0.103 0.000 1.460 348 G CA -1.068 44.003 45.100 -0.049 0.000 0.791 348 G HN 0.803 nan 8.290 nan 0.000 0.505 349 P HA 0.271 nan 4.420 nan 0.000 0.275 349 P C -1.088 175.890 177.300 -0.536 0.000 1.228 349 P CA -0.467 62.381 63.100 -0.420 0.000 0.786 349 P CB 1.325 32.654 31.700 -0.619 0.000 0.927 350 N N 1.701 120.086 118.700 -0.525 0.000 2.417 350 N HA 0.188 4.929 4.740 0.003 0.000 0.274 350 N C -0.750 174.491 175.510 -0.448 0.000 0.987 350 N CA -0.514 52.327 53.050 -0.347 0.000 0.912 350 N CB 0.479 38.870 38.487 -0.160 0.000 1.177 350 N HN 0.155 nan 8.380 nan 0.000 0.490 351 F N 1.468 121.433 119.950 0.026 0.000 2.639 351 F HA 0.263 4.792 4.527 0.003 0.000 0.300 351 F C 2.061 177.894 175.800 0.054 0.000 1.109 351 F CA -0.338 57.687 58.000 0.042 0.000 1.335 351 F CB 0.175 39.233 39.000 0.097 0.000 1.014 351 F HN 0.416 nan 8.300 nan 0.000 0.537 352 S N -0.434 115.286 115.700 0.034 0.000 2.387 352 S HA -0.245 4.226 4.470 0.003 0.000 0.230 352 S C 1.369 175.899 174.600 -0.118 0.000 1.035 352 S CA 1.682 59.826 58.200 -0.092 0.000 1.014 352 S CB -0.458 62.521 63.200 -0.367 0.000 0.836 352 S HN 0.591 nan 8.310 nan 0.000 0.466 353 H N -0.730 118.406 119.070 0.109 0.000 2.551 353 H HA 0.351 4.909 4.556 0.003 0.000 0.271 353 H C 0.032 175.362 175.328 0.003 0.000 0.984 353 H CA -0.589 55.495 56.048 0.059 0.000 1.164 353 H CB 0.122 29.898 29.762 0.024 0.000 1.437 353 H HN 0.161 nan 8.280 nan 0.000 0.550 354 L N 1.608 122.842 121.223 0.018 0.000 2.456 354 L HA 0.212 4.553 4.340 0.003 0.000 0.272 354 L C 0.961 177.603 176.870 -0.380 0.000 1.189 354 L CA 0.039 54.735 54.840 -0.240 0.000 0.846 354 L CB 0.634 42.447 42.059 -0.410 0.000 1.111 354 L HN 0.198 nan 8.230 nan 0.000 0.475 355 G N 5.071 113.716 108.800 -0.259 0.000 2.621 355 G HA2 0.260 4.222 3.960 0.003 0.000 0.306 355 G HA3 0.260 4.222 3.960 0.003 0.000 0.306 355 G C -0.549 174.261 174.900 -0.151 0.000 0.893 355 G CA -0.391 44.634 45.100 -0.125 0.000 1.486 355 G HN 0.428 nan 8.290 nan 0.000 0.477 356 F N 1.630 121.600 119.950 0.034 0.000 2.412 356 F HA 0.446 4.974 4.527 0.003 0.000 0.348 356 F C 1.328 177.135 175.800 0.011 0.000 1.102 356 F CA -0.311 57.703 58.000 0.025 0.000 1.196 356 F CB 1.277 40.287 39.000 0.016 0.000 1.144 356 F HN 0.446 nan 8.300 nan 0.000 0.541 357 G N 0.942 109.867 108.800 0.208 0.000 2.572 357 G HA2 0.391 4.353 3.960 0.003 0.000 0.261 357 G HA3 0.391 4.353 3.960 0.003 0.000 0.261 357 G C 0.801 175.746 174.900 0.076 0.000 1.197 357 G CA -0.208 44.954 45.100 0.103 0.000 0.870 357 G HN 0.904 nan 8.290 nan 0.000 0.548 358 A N 0.098 122.882 122.820 -0.059 0.000 1.940 358 A HA -0.096 4.226 4.320 0.003 0.000 0.219 358 A C 1.499 178.981 177.584 -0.170 0.000 1.176 358 A CA 1.410 53.325 52.037 -0.204 0.000 0.631 358 A CB -0.383 18.353 19.000 -0.440 0.000 0.814 358 A HN 0.658 nan 8.150 nan 0.000 0.446 359 H N -1.085 118.107 119.070 0.202 0.000 2.467 359 H HA 0.169 4.727 4.556 0.003 0.000 0.275 359 H C 0.122 175.592 175.328 0.237 0.000 1.131 359 H CA -0.163 56.008 56.048 0.205 0.000 0.989 359 H CB 0.032 29.853 29.762 0.097 0.000 1.696 359 H HN 0.397 nan 8.280 nan 0.000 0.574 360 D N 0.455 121.082 120.400 0.379 0.000 2.182 360 D HA -0.146 4.496 4.640 0.003 0.000 0.201 360 D C 1.922 178.456 176.300 0.391 0.000 0.986 360 D CA 1.350 55.550 54.000 0.334 0.000 0.847 360 D CB -0.022 40.972 40.800 0.324 0.000 0.942 360 D HN 0.777 nan 8.370 nan 0.000 0.467 361 H N -2.552 116.645 119.070 0.211 0.000 2.575 361 H HA 0.214 4.771 4.556 0.003 0.000 0.267 361 H C -0.178 175.347 175.328 0.327 0.000 0.966 361 H CA -0.283 55.935 56.048 0.283 0.000 1.165 361 H CB 0.371 30.118 29.762 -0.026 0.000 1.433 361 H HN -0.195 nan 8.280 nan 0.000 0.544 362 D N 0.980 121.264 120.400 -0.194 0.000 2.472 362 D HA 0.085 4.726 4.640 0.003 0.000 0.234 362 D C 0.520 176.834 176.300 0.024 0.000 1.088 362 D CA -0.583 53.320 54.000 -0.161 0.000 0.882 362 D CB 1.095 41.727 40.800 -0.281 0.000 1.037 362 D HN 0.187 nan 8.370 nan 0.000 0.520 363 L N 3.248 124.517 121.223 0.076 0.000 2.362 363 L HA -0.063 4.278 4.340 0.003 0.000 0.219 363 L C 1.991 178.944 176.870 0.137 0.000 1.134 363 L CA 0.647 55.535 54.840 0.079 0.000 0.807 363 L CB -0.259 41.865 42.059 0.108 0.000 0.927 363 L HN 0.459 nan 8.230 nan 0.000 0.447 364 L N -1.504 119.788 121.223 0.114 0.000 2.217 364 L HA -0.079 4.262 4.340 0.003 0.000 0.211 364 L C 1.905 178.802 176.870 0.044 0.000 1.107 364 L CA 1.658 56.559 54.840 0.102 0.000 0.783 364 L CB -0.285 41.809 42.059 0.058 0.000 0.919 364 L HN 0.214 nan 8.230 nan 0.000 0.442 365 L N -1.305 119.903 121.223 -0.025 0.000 2.685 365 L HA 0.113 4.455 4.340 0.003 0.000 0.235 365 L C 1.631 178.485 176.870 -0.027 0.000 1.070 365 L CA 0.186 54.959 54.840 -0.112 0.000 0.888 365 L CB -0.270 41.526 42.059 -0.437 0.000 1.203 365 L HN 0.270 nan 8.230 nan 0.000 0.499 366 N N 0.712 119.446 118.700 0.057 0.000 2.573 366 N HA -0.155 4.587 4.740 0.003 0.000 0.187 366 N C 0.385 175.978 175.510 0.139 0.000 1.107 366 N CA 0.560 53.686 53.050 0.127 0.000 0.918 366 N CB -0.185 38.396 38.487 0.158 0.000 0.966 366 N HN 0.207 nan 8.380 nan 0.000 0.448 372 L N 1.804 123.055 121.223 0.046 0.000 2.322 372 L HA 0.648 4.990 4.340 0.003 0.000 0.279 372 L C -1.754 175.152 176.870 0.059 0.000 1.036 372 L CA -2.263 52.608 54.840 0.051 0.000 0.807 372 L CB 1.206 43.281 42.059 0.026 0.000 1.226 372 L HN 0.348 nan 8.230 nan 0.000 0.433 373 P HA 0.235 nan 4.420 nan 0.000 0.272 373 P C -0.516 176.766 177.300 -0.031 0.000 1.223 373 P CA -0.162 62.964 63.100 0.044 0.000 0.784 373 P CB 0.696 32.440 31.700 0.072 0.000 0.923 374 I N 0.922 121.452 120.570 -0.066 0.000 2.396 374 I HA 0.620 4.792 4.170 0.003 0.000 0.292 374 I C 1.054 177.089 176.117 -0.136 0.000 0.999 374 I CA 0.557 61.810 61.300 -0.077 0.000 1.310 374 I CB 0.777 38.742 38.000 -0.059 0.000 1.404 374 I HN 0.634 nan 8.210 nan 0.000 0.496 375 G N 4.167 112.896 108.800 -0.118 0.000 2.339 375 G HA2 -0.007 3.955 3.960 0.003 0.000 0.381 375 G HA3 -0.007 3.955 3.960 0.003 0.000 0.381 375 G C -1.329 173.503 174.900 -0.114 0.000 1.400 375 G CA -1.050 43.962 45.100 -0.148 0.000 1.002 375 G HN 0.579 nan 8.290 nan 0.000 0.633 376 E N 0.908 121.037 120.200 -0.119 0.000 2.238 376 E HA 0.247 4.599 4.350 0.003 0.000 0.264 376 E C 0.490 177.058 176.600 -0.054 0.000 1.136 376 E CA -0.004 56.349 56.400 -0.079 0.000 0.929 376 E CB 0.547 30.197 29.700 -0.082 0.000 1.010 376 E HN 0.393 nan 8.360 nan 0.000 0.440 377 R N 3.376 123.863 120.500 -0.021 0.000 2.449 377 R HA 0.247 4.589 4.340 0.003 0.000 0.296 377 R C 0.305 176.636 176.300 0.053 0.000 1.047 377 R CA 0.278 56.385 56.100 0.012 0.000 1.018 377 R CB -0.034 30.275 30.300 0.015 0.000 0.962 377 R HN 0.561 nan 8.270 nan 0.000 0.428 378 I N -0.775 119.848 120.570 0.089 0.000 2.913 378 I HA 0.503 4.675 4.170 0.003 0.000 0.302 378 I C -0.885 175.342 176.117 0.183 0.000 1.246 378 I CA -1.251 60.147 61.300 0.163 0.000 1.010 378 I CB 2.058 40.214 38.000 0.260 0.000 1.259 378 I HN 0.384 nan 8.210 nan 0.000 0.434 379 I N 4.430 125.122 120.570 0.202 0.000 2.377 379 I HA 0.492 4.664 4.170 0.003 0.000 0.293 379 I C -0.667 175.622 176.117 0.287 0.000 0.987 379 I CA -1.057 60.366 61.300 0.205 0.000 1.185 379 I CB 2.010 40.091 38.000 0.134 0.000 1.341 379 I HN 0.307 nan 8.210 nan 0.000 0.455 380 V N 5.878 125.999 119.914 0.346 0.000 2.378 380 V HA 0.777 4.899 4.120 0.003 0.000 0.288 380 V C 0.022 176.342 176.094 0.376 0.000 1.016 380 V CA -0.305 62.250 62.300 0.425 0.000 0.840 380 V CB 1.201 33.331 31.823 0.511 0.000 0.994 380 V HN 0.859 nan 8.190 nan 0.000 0.431 381 A N 3.621 126.544 122.820 0.173 0.000 2.527 381 A HA 1.084 5.405 4.320 0.003 0.000 0.293 381 A C 0.002 177.418 177.584 -0.279 0.000 1.117 381 A CA -0.057 51.866 52.037 -0.189 0.000 0.723 381 A CB 2.264 21.203 19.000 -0.102 0.000 1.313 381 A HN 1.432 nan 8.150 nan 0.000 0.411 382 G N -0.323 108.081 108.800 -0.660 0.000 2.341 382 G HA2 0.536 4.498 3.960 0.003 0.000 0.299 382 G HA3 0.536 4.498 3.960 0.003 0.000 0.299 382 G C -1.619 173.172 174.900 -0.182 0.000 1.274 382 G CA -0.692 44.264 45.100 -0.239 0.000 0.853 382 G HN 0.767 nan 8.290 nan 0.000 0.493 383 R N -0.762 119.694 120.500 -0.074 0.000 2.686 383 R HA 0.637 4.979 4.340 0.003 0.000 0.283 383 R C -1.255 175.005 176.300 -0.067 0.000 0.978 383 R CA -0.601 55.350 56.100 -0.248 0.000 0.897 383 R CB 2.365 32.349 30.300 -0.527 0.000 1.192 383 R HN 0.404 nan 8.270 nan 0.000 0.457 384 V N 5.174 125.065 119.914 -0.038 0.000 2.350 384 V HA 0.345 4.467 4.120 0.003 0.000 0.276 384 V C 0.251 176.314 176.094 -0.052 0.000 1.028 384 V CA -0.541 61.749 62.300 -0.017 0.000 0.860 384 V CB 1.012 32.859 31.823 0.040 0.000 0.990 384 V HN 0.566 nan 8.190 nan 0.000 0.453 385 V N 1.669 121.553 119.914 -0.050 0.000 3.113 385 V HA 0.862 4.984 4.120 0.003 0.000 0.316 385 V C -0.538 175.559 176.094 0.006 0.000 1.125 385 V CA -0.812 61.471 62.300 -0.029 0.000 1.026 385 V CB 2.248 34.044 31.823 -0.045 0.000 1.080 385 V HN 0.780 nan 8.190 nan 0.000 0.444 386 D N 0.273 120.696 120.400 0.038 0.000 2.487 386 D HA 0.278 4.920 4.640 0.003 0.000 0.262 386 D C 0.756 177.060 176.300 0.006 0.000 1.130 386 D CA -0.451 53.588 54.000 0.065 0.000 1.038 386 D CB 1.178 42.067 40.800 0.147 0.000 1.142 386 D HN 0.611 nan 8.370 nan 0.000 0.575 387 Q N -1.210 118.553 119.800 -0.062 0.000 2.297 387 Q HA -0.163 4.179 4.340 0.003 0.000 0.208 387 Q C 1.091 176.923 176.000 -0.280 0.000 0.981 387 Q CA 1.297 56.969 55.803 -0.217 0.000 0.876 387 Q CB -0.302 28.245 28.738 -0.318 0.000 0.921 387 Q HN 0.535 nan 8.270 nan 0.000 0.446 388 Y N -1.121 119.168 120.300 -0.018 0.000 2.544 388 Y HA 0.104 4.656 4.550 0.003 0.000 0.286 388 Y C 1.687 177.573 175.900 -0.022 0.000 1.141 388 Y CA 0.731 58.817 58.100 -0.022 0.000 1.299 388 Y CB 0.503 38.950 38.460 -0.022 0.000 1.030 388 Y HN 0.206 nan 8.280 nan 0.000 0.543 389 G N 0.324 109.176 108.800 0.086 0.000 2.179 389 G HA2 -0.280 3.681 3.960 0.003 0.000 0.220 389 G HA3 -0.280 3.681 3.960 0.003 0.000 0.220 389 G C 0.240 175.165 174.900 0.042 0.000 0.990 389 G CA -0.038 45.087 45.100 0.041 0.000 0.646 389 G HN 0.334 nan 8.290 nan 0.000 0.517 390 K N 1.334 121.778 120.400 0.073 0.000 2.276 390 K HA 0.523 4.844 4.320 0.003 0.000 0.283 390 K C -2.361 174.255 176.600 0.026 0.000 1.044 390 K CA -1.699 54.617 56.287 0.048 0.000 0.944 390 K CB 1.137 33.672 32.500 0.058 0.000 1.012 390 K HN 0.036 nan 8.250 nan 0.000 0.472 391 P HA -0.036 nan 4.420 nan 0.000 0.269 391 P C -1.102 176.202 177.300 0.006 0.000 1.215 391 P CA -0.417 62.667 63.100 -0.027 0.000 0.780 391 P CB 0.711 32.385 31.700 -0.043 0.000 0.898 392 V N 4.318 124.234 119.914 0.004 0.000 2.284 392 V HA 0.298 4.419 4.120 0.003 0.000 0.274 392 V C -2.034 174.081 176.094 0.035 0.000 1.023 392 V CA -1.759 60.564 62.300 0.038 0.000 0.808 392 V CB 1.047 32.905 31.823 0.057 0.000 1.035 392 V HN 0.562 nan 8.190 nan 0.000 0.445 393 P HA 0.309 nan 4.420 nan 0.000 0.279 393 P C -0.169 177.161 177.300 0.050 0.000 1.252 393 P CA -0.486 62.637 63.100 0.037 0.000 0.811 393 P CB 0.376 32.095 31.700 0.031 0.000 1.035 394 N N -2.556 116.174 118.700 0.050 0.000 2.705 394 N HA -0.161 4.581 4.740 0.003 0.000 0.255 394 N C -0.387 175.187 175.510 0.106 0.000 1.008 394 N CA 0.905 53.992 53.050 0.062 0.000 0.742 394 N CB -1.737 36.776 38.487 0.043 0.000 0.906 394 N HN 0.429 nan 8.380 nan 0.000 0.541 395 T N 0.160 114.781 114.554 0.112 0.000 2.888 395 T HA 0.560 4.912 4.350 0.003 0.000 0.284 395 T C -0.493 174.309 174.700 0.171 0.000 1.017 395 T CA -0.767 61.427 62.100 0.157 0.000 1.022 395 T CB 1.066 70.008 68.868 0.122 0.000 1.013 395 T HN 0.227 nan 8.240 nan 0.000 0.465 396 L N 5.423 126.782 121.223 0.227 0.000 2.319 396 L HA 0.579 4.921 4.340 0.003 0.000 0.280 396 L C -0.982 175.954 176.870 0.109 0.000 1.099 396 L CA 0.049 54.980 54.840 0.152 0.000 0.828 396 L CB 0.629 42.687 42.059 -0.001 0.000 1.150 396 L HN 0.368 nan 8.230 nan 0.000 0.442 397 V N 5.289 125.274 119.914 0.118 0.000 2.378 397 V HA 0.514 4.636 4.120 0.003 0.000 0.288 397 V C -0.281 175.933 176.094 0.200 0.000 1.016 397 V CA -0.659 61.729 62.300 0.147 0.000 0.840 397 V CB 1.378 33.262 31.823 0.101 0.000 0.994 397 V HN 0.777 nan 8.190 nan 0.000 0.431 398 E N 4.707 124.967 120.200 0.100 0.000 2.266 398 E HA 0.828 5.180 4.350 0.003 0.000 0.268 398 E C -0.825 175.676 176.600 -0.165 0.000 0.879 398 E CA -0.804 55.624 56.400 0.048 0.000 0.762 398 E CB 2.497 32.257 29.700 0.100 0.000 1.199 398 E HN 0.762 nan 8.360 nan 0.000 0.422 399 M N 0.516 119.930 119.600 -0.309 0.000 2.575 399 M HA 0.782 5.264 4.480 0.003 0.000 0.284 399 M C -1.889 174.327 176.300 -0.141 0.000 1.253 399 M CA -0.703 54.239 55.300 -0.597 0.000 0.861 399 M CB 1.411 33.142 32.600 -1.447 0.000 1.733 399 M HN 0.552 nan 8.290 nan 0.000 0.462 400 W N 0.543 121.682 121.300 -0.269 0.000 3.296 400 W HA 0.818 5.480 4.660 0.003 0.000 0.314 400 W C -2.019 174.518 176.519 0.030 0.000 1.238 400 W CA -0.402 56.880 57.345 -0.106 0.000 1.193 400 W CB 0.763 30.187 29.460 -0.060 0.000 1.383 400 W HN 1.190 nan 8.180 nan 0.000 0.545 401 Q N 1.812 121.693 119.800 0.134 0.000 2.738 401 Q HA 0.781 5.123 4.340 0.003 0.000 0.301 401 Q C -1.218 174.687 176.000 -0.158 0.000 0.901 401 Q CA -1.151 54.639 55.803 -0.021 0.000 0.756 401 Q CB 1.445 30.106 28.738 -0.129 0.000 1.463 401 Q HN 0.958 nan 8.270 nan 0.000 0.432 402 A N 1.046 123.453 122.820 -0.688 0.000 2.249 402 A HA 0.547 4.869 4.320 0.003 0.000 0.281 402 A C -0.099 177.345 177.584 -0.234 0.000 1.127 402 A CA 0.074 51.652 52.037 -0.765 0.000 0.833 402 A CB -0.078 18.290 19.000 -1.054 0.000 1.140 402 A HN 0.844 nan 8.150 nan 0.000 0.502 403 N N -1.133 117.453 118.700 -0.190 0.000 2.431 403 N HA 0.400 5.142 4.740 0.003 0.000 0.289 403 N C 0.892 176.214 175.510 -0.313 0.000 1.277 403 N CA 0.257 53.111 53.050 -0.327 0.000 0.972 403 N CB 0.004 38.374 38.487 -0.195 0.000 1.143 403 N HN 0.603 nan 8.380 nan 0.000 0.578 404 A N -1.292 121.321 122.820 -0.344 0.000 1.972 404 A HA 0.047 4.369 4.320 0.003 0.000 0.219 404 A C 1.823 179.333 177.584 -0.122 0.000 1.169 404 A CA 1.733 53.624 52.037 -0.242 0.000 0.635 404 A CB -1.467 17.396 19.000 -0.228 0.000 0.810 404 A HN 0.815 nan 8.150 nan 0.000 0.446 405 G N -2.415 106.345 108.800 -0.066 0.000 3.042 405 G HA2 0.382 4.344 3.960 0.003 0.000 0.212 405 G HA3 0.382 4.344 3.960 0.003 0.000 0.212 405 G C 1.060 176.068 174.900 0.180 0.000 1.166 405 G CA 0.490 45.613 45.100 0.038 0.000 0.767 405 G HN 1.625 nan 8.290 nan 0.000 0.546 406 G N -0.475 108.395 108.800 0.117 0.000 2.131 406 G HA2 -0.235 3.727 3.960 0.003 0.000 0.223 406 G HA3 -0.235 3.727 3.960 0.003 0.000 0.223 406 G C 0.305 175.418 174.900 0.354 0.000 0.990 406 G CA 0.126 45.365 45.100 0.232 0.000 0.671 406 G HN 0.648 nan 8.290 nan 0.000 0.521 407 R N 0.204 120.831 120.500 0.211 0.000 2.254 407 R HA 0.649 4.991 4.340 0.003 0.000 0.318 407 R C -0.389 175.953 176.300 0.070 0.000 1.031 407 R CA -0.977 55.272 56.100 0.247 0.000 0.905 407 R CB -0.014 30.381 30.300 0.158 0.000 1.050 407 R HN 0.185 nan 8.270 nan 0.000 0.456 408 Y N 2.437 122.820 120.300 0.139 0.000 2.320 408 Y HA 0.328 4.879 4.550 0.002 0.000 0.324 408 Y C 0.992 176.950 175.900 0.097 0.000 1.190 408 Y CA -0.316 57.831 58.100 0.078 0.000 1.215 408 Y CB 1.174 39.639 38.460 0.008 0.000 1.221 408 Y HN 0.392 nan 8.280 nan 0.000 0.486 409 R N 3.605 124.235 120.500 0.218 0.000 3.657 409 R HA 0.108 4.450 4.340 0.003 0.000 0.220 409 R C -1.257 175.125 176.300 0.136 0.000 1.548 409 R CA 0.056 56.217 56.100 0.101 0.000 1.465 409 R CB -0.563 29.696 30.300 -0.068 0.000 1.330 409 R HN 0.649 nan 8.270 nan 0.000 0.707 410 H N 1.538 120.655 119.070 0.078 0.000 2.865 410 H HA 0.143 4.701 4.556 0.003 0.000 0.362 410 H C 0.058 175.414 175.328 0.046 0.000 1.114 410 H CA -0.568 55.501 56.048 0.035 0.000 1.208 410 H CB 1.508 31.270 29.762 0.000 0.000 1.727 410 H HN 0.277 nan 8.280 nan 0.000 0.534 411 K N 2.509 122.986 120.400 0.128 0.000 2.034 411 K HA -0.220 4.102 4.320 0.003 0.000 0.214 411 K C 1.215 177.969 176.600 0.257 0.000 1.051 411 K CA 2.195 58.574 56.287 0.153 0.000 0.931 411 K CB -0.077 32.459 32.500 0.061 0.000 0.715 411 K HN 0.563 nan 8.250 nan 0.000 0.446 412 N N 0.923 119.896 118.700 0.455 0.000 2.585 412 N HA -0.109 4.632 4.740 0.003 0.000 0.188 412 N C -0.077 175.507 175.510 0.124 0.000 1.102 412 N CA 0.087 53.248 53.050 0.186 0.000 0.920 412 N CB -0.048 38.473 38.487 0.056 0.000 0.963 412 N HN 0.187 nan 8.380 nan 0.000 0.447 413 D N 0.610 121.119 120.400 0.182 0.000 2.316 413 D HA 0.117 4.759 4.640 0.003 0.000 0.245 413 D C 0.451 176.888 176.300 0.228 0.000 1.171 413 D CA -0.252 53.892 54.000 0.239 0.000 0.856 413 D CB 0.600 41.594 40.800 0.324 0.000 1.090 413 D HN -0.077 nan 8.370 nan 0.000 0.476 414 R N 3.199 123.832 120.500 0.222 0.000 2.432 414 R HA 0.022 4.364 4.340 0.003 0.000 0.260 414 R C -0.060 176.358 176.300 0.197 0.000 0.935 414 R CA -0.526 55.675 56.100 0.169 0.000 1.080 414 R CB -0.624 29.747 30.300 0.117 0.000 1.155 414 R HN 0.477 nan 8.270 nan 0.000 0.531 415 Y N 3.296 123.664 120.300 0.114 0.000 2.712 415 Y HA -0.115 4.437 4.550 0.003 0.000 0.333 415 Y C 1.757 177.700 175.900 0.071 0.000 1.225 415 Y CA -0.416 57.718 58.100 0.057 0.000 1.499 415 Y CB 0.744 39.224 38.460 0.033 0.000 1.288 415 Y HN 0.044 nan 8.280 nan 0.000 0.575 416 L N 4.074 125.126 121.223 -0.284 0.000 2.353 416 L HA 0.094 4.436 4.340 0.003 0.000 0.220 416 L C 0.780 177.387 176.870 -0.439 0.000 1.133 416 L CA 1.076 55.733 54.840 -0.306 0.000 0.798 416 L CB -1.089 40.867 42.059 -0.172 0.000 0.922 416 L HN 0.688 nan 8.230 nan 0.000 0.445 417 A N 2.336 124.652 122.820 -0.840 0.000 2.477 417 A HA 0.446 4.768 4.320 0.003 0.000 0.246 417 A C -2.081 175.401 177.584 -0.170 0.000 1.078 417 A CA -1.059 50.712 52.037 -0.444 0.000 0.770 417 A CB -0.548 18.219 19.000 -0.388 0.000 1.011 417 A HN 0.305 nan 8.150 nan 0.000 0.494 418 P HA 0.256 nan 4.420 nan 0.000 0.274 418 P C -0.438 176.861 177.300 -0.001 0.000 1.237 418 P CA -0.214 62.866 63.100 -0.034 0.000 0.793 418 P CB 0.610 32.293 31.700 -0.029 0.000 0.977 419 L N 1.228 122.464 121.223 0.022 0.000 2.436 419 L HA 0.232 4.574 4.340 0.003 0.000 0.265 419 L C 0.987 177.877 176.870 0.034 0.000 1.168 419 L CA -0.090 54.772 54.840 0.036 0.000 0.815 419 L CB 0.202 42.289 42.059 0.046 0.000 1.109 419 L HN 0.372 nan 8.230 nan 0.000 0.462 420 D N 3.295 123.722 120.400 0.045 0.000 2.329 420 D HA 0.191 4.833 4.640 0.003 0.000 0.232 420 D C -1.690 174.677 176.300 0.111 0.000 1.088 420 D CA -2.058 51.979 54.000 0.062 0.000 0.835 420 D CB 1.824 42.650 40.800 0.045 0.000 1.078 420 D HN 0.185 nan 8.370 nan 0.000 0.495 421 P HA -0.086 nan 4.420 nan 0.000 0.221 421 P C -0.013 177.487 177.300 0.333 0.000 1.145 421 P CA 0.856 64.084 63.100 0.212 0.000 0.795 421 P CB 0.308 32.092 31.700 0.140 0.000 0.775 422 N N -1.794 117.072 118.700 0.277 0.000 2.238 422 N HA 0.173 4.915 4.740 0.003 0.000 0.222 422 N C -0.679 175.079 175.510 0.413 0.000 1.133 422 N CA -0.265 52.992 53.050 0.346 0.000 0.854 422 N CB -0.014 38.592 38.487 0.199 0.000 1.041 422 N HN 0.067 nan 8.380 nan 0.000 0.510 423 F N -0.430 119.532 119.950 0.019 0.000 2.536 423 F HA 0.560 5.089 4.527 0.003 0.000 0.322 423 F C 0.969 176.340 175.800 -0.716 0.000 1.144 423 F CA -0.930 56.948 58.000 -0.204 0.000 0.924 423 F CB 1.352 40.276 39.000 -0.127 0.000 1.181 423 F HN -0.073 nan 8.300 nan 0.000 0.438 424 G N 2.015 110.063 108.800 -1.254 0.000 2.564 424 G HA2 0.354 4.316 3.960 0.003 0.000 0.212 424 G HA3 0.354 4.316 3.960 0.003 0.000 0.212 424 G C 1.055 175.403 174.900 -0.920 0.000 1.199 424 G CA 0.364 44.797 45.100 -1.111 0.000 0.832 424 G HN 1.717 nan 8.290 nan 0.000 0.565 425 G N -1.650 106.434 108.800 -1.194 0.000 2.148 425 G HA2 -0.088 3.874 3.960 0.003 0.000 0.203 425 G HA3 -0.088 3.874 3.960 0.003 0.000 0.203 425 G C -0.097 174.679 174.900 -0.206 0.000 0.993 425 G CA 0.087 44.804 45.100 -0.637 0.000 0.661 425 G HN 1.012 nan 8.290 nan 0.000 0.518 426 V N 0.043 119.844 119.914 -0.188 0.000 2.555 426 V HA 0.935 5.056 4.120 0.003 0.000 0.302 426 V C 0.642 176.713 176.094 -0.040 0.000 1.038 426 V CA -0.003 62.266 62.300 -0.051 0.000 0.887 426 V CB 1.713 33.524 31.823 -0.020 0.000 0.991 426 V HN 1.069 nan 8.190 nan 0.000 0.434 427 G N 3.620 112.392 108.800 -0.047 0.000 2.660 427 G HA2 0.862 4.824 3.960 0.003 0.000 0.294 427 G HA3 0.862 4.824 3.960 0.003 0.000 0.294 427 G C -1.296 173.703 174.900 0.166 0.000 1.369 427 G CA -1.008 44.129 45.100 0.061 0.000 0.912 427 G HN 0.910 nan 8.290 nan 0.000 0.479 428 R N -1.525 119.262 120.500 0.478 0.000 2.604 428 R HA 0.751 5.092 4.340 0.003 0.000 0.270 428 R C -1.544 174.977 176.300 0.369 0.000 1.052 428 R CA -0.852 55.512 56.100 0.442 0.000 0.902 428 R CB 1.367 31.852 30.300 0.309 0.000 1.233 428 R HN 0.947 nan 8.270 nan 0.000 0.455 429 C N 2.929 122.328 119.300 0.165 0.000 3.006 429 C HA 0.594 5.056 4.460 0.003 0.000 0.359 429 C C -1.419 173.447 174.990 -0.207 0.000 1.103 429 C CA -0.758 58.134 59.018 -0.211 0.000 1.286 429 C CB 1.524 28.991 27.740 -0.455 0.000 1.694 429 C HN 0.941 nan 8.230 nan 0.000 0.511 430 L N 5.323 126.280 121.223 -0.444 0.000 2.292 430 L HA 0.605 4.947 4.340 0.003 0.000 0.284 430 L C 1.087 177.894 176.870 -0.105 0.000 1.065 430 L CA 0.674 55.381 54.840 -0.220 0.000 0.806 430 L CB 1.764 43.616 42.059 -0.345 0.000 1.175 430 L HN 0.943 nan 8.230 nan 0.000 0.431 431 T N 0.318 114.879 114.554 0.012 0.000 2.900 431 T HA 0.261 4.613 4.350 0.003 0.000 0.307 431 T C 0.023 174.741 174.700 0.030 0.000 1.065 431 T CA -0.636 61.499 62.100 0.058 0.000 1.105 431 T CB 0.482 69.407 68.868 0.096 0.000 0.979 431 T HN 0.679 nan 8.240 nan 0.000 0.544 432 D N 1.144 121.576 120.400 0.054 0.000 2.447 432 D HA 0.226 4.867 4.640 0.003 0.000 0.265 432 D C 1.342 177.678 176.300 0.059 0.000 1.250 432 D CA -0.766 53.264 54.000 0.049 0.000 1.046 432 D CB -0.056 40.784 40.800 0.067 0.000 1.095 432 D HN 0.388 nan 8.370 nan 0.000 0.555 433 S N -0.997 114.737 115.700 0.056 0.000 2.402 433 S HA -0.161 4.311 4.470 0.003 0.000 0.233 433 S C 0.914 175.550 174.600 0.061 0.000 1.030 433 S CA 1.316 59.547 58.200 0.051 0.000 1.003 433 S CB -0.315 62.913 63.200 0.046 0.000 0.813 433 S HN 0.525 nan 8.310 nan 0.000 0.477 434 D N -0.103 120.362 120.400 0.108 0.000 2.340 434 D HA 0.243 4.884 4.640 0.003 0.000 0.217 434 D C 1.248 177.499 176.300 -0.082 0.000 1.081 434 D CA 0.535 54.600 54.000 0.108 0.000 0.842 434 D CB 0.451 41.445 40.800 0.322 0.000 0.934 434 D HN 0.489 nan 8.370 nan 0.000 0.511 435 G N 1.151 109.917 108.800 -0.056 0.000 2.136 435 G HA2 -0.291 3.671 3.960 0.003 0.000 0.242 435 G HA3 -0.291 3.671 3.960 0.003 0.000 0.242 435 G C -0.132 174.643 174.900 -0.208 0.000 0.989 435 G CA -0.177 44.847 45.100 -0.127 0.000 0.682 435 G HN 0.281 nan 8.290 nan 0.000 0.522 436 Y N 0.042 120.368 120.300 0.044 0.000 2.299 436 Y HA 0.603 5.154 4.550 0.002 0.000 0.326 436 Y C 0.670 176.597 175.900 0.044 0.000 1.164 436 Y CA -0.381 57.722 58.100 0.006 0.000 1.234 436 Y CB 0.793 39.221 38.460 -0.053 0.000 1.219 436 Y HN 0.432 nan 8.280 nan 0.000 0.497 437 Y N -0.773 119.612 120.300 0.141 0.000 2.605 437 Y HA 0.856 5.407 4.550 0.002 0.000 0.343 437 Y C -0.874 175.031 175.900 0.009 0.000 1.036 437 Y CA -1.507 56.593 58.100 -0.001 0.000 1.065 437 Y CB 1.787 40.245 38.460 -0.003 0.000 1.288 437 Y HN 0.482 nan 8.280 nan 0.000 0.481 438 S N 1.009 116.647 115.700 -0.103 0.000 2.543 438 S HA 0.790 5.262 4.470 0.003 0.000 0.274 438 S C -2.006 172.470 174.600 -0.206 0.000 1.149 438 S CA -0.722 57.425 58.200 -0.089 0.000 0.866 438 S CB 1.067 64.249 63.200 -0.030 0.000 1.111 438 S HN 0.650 nan 8.310 nan 0.000 0.457 439 F N 0.800 120.930 119.950 0.300 0.000 2.603 439 F HA 0.717 5.246 4.527 0.002 0.000 0.317 439 F C 0.323 176.205 175.800 0.138 0.000 1.066 439 F CA -0.763 57.369 58.000 0.220 0.000 0.941 439 F CB 2.136 41.263 39.000 0.211 0.000 1.291 439 F HN 0.683 nan 8.300 nan 0.000 0.472 440 R N 1.269 121.930 120.500 0.268 0.000 2.513 440 R HA 0.696 5.038 4.340 0.003 0.000 0.301 440 R C -1.078 175.324 176.300 0.170 0.000 0.968 440 R CA 0.018 56.214 56.100 0.160 0.000 0.872 440 R CB 2.021 32.354 30.300 0.055 0.000 1.177 440 R HN 0.917 nan 8.270 nan 0.000 0.444 441 T N 3.115 117.771 114.554 0.170 0.000 2.627 441 T HA 0.511 4.862 4.350 0.003 0.000 0.294 441 T C -1.311 173.447 174.700 0.096 0.000 1.230 441 T CA -0.583 61.625 62.100 0.181 0.000 1.084 441 T CB 0.777 69.759 68.868 0.190 0.000 1.693 441 T HN 0.579 nan 8.240 nan 0.000 0.465 442 I N -0.183 120.394 120.570 0.012 0.000 2.740 442 I HA 0.701 4.873 4.170 0.003 0.000 0.303 442 I C -0.522 175.489 176.117 -0.176 0.000 1.044 442 I CA -1.187 60.031 61.300 -0.137 0.000 1.064 442 I CB 1.923 39.736 38.000 -0.311 0.000 1.249 442 I HN 0.511 nan 8.210 nan 0.000 0.433 443 K N 5.525 125.789 120.400 -0.227 0.000 2.383 443 K HA 0.367 4.688 4.320 0.003 0.000 0.286 443 K C -2.306 174.073 176.600 -0.369 0.000 1.051 443 K CA -1.398 54.658 56.287 -0.386 0.000 0.974 443 K CB 0.521 32.709 32.500 -0.520 0.000 0.968 443 K HN 0.425 nan 8.250 nan 0.000 0.475 444 P HA 0.085 nan 4.420 nan 0.000 0.272 444 P C -0.260 176.893 177.300 -0.245 0.000 1.230 444 P CA -0.378 62.547 63.100 -0.291 0.000 0.788 444 P CB 0.922 32.453 31.700 -0.281 0.000 0.949 445 G N 1.322 110.026 108.800 -0.161 0.000 2.477 445 G HA2 0.537 4.499 3.960 0.003 0.000 0.304 445 G HA3 0.537 4.499 3.960 0.003 0.000 0.304 445 G C -2.670 172.260 174.900 0.050 0.000 1.175 445 G CA -1.561 43.508 45.100 -0.051 0.000 0.907 445 G HN 0.304 nan 8.290 nan 0.000 0.509 446 P HA 0.190 nan 4.420 nan 0.000 0.272 446 P C -1.366 176.179 177.300 0.408 0.000 1.230 446 P CA -0.060 63.199 63.100 0.265 0.000 0.788 446 P CB 0.484 32.321 31.700 0.227 0.000 0.949 447 Y N 2.382 122.845 120.300 0.272 0.000 2.386 447 Y HA 0.451 5.002 4.550 0.002 0.000 0.334 447 Y C -2.757 173.111 175.900 -0.054 0.000 1.002 447 Y CA -2.748 55.388 58.100 0.060 0.000 1.068 447 Y CB 1.989 40.528 38.460 0.132 0.000 1.203 447 Y HN 0.262 nan 8.280 nan 0.000 0.443 448 P HA 0.169 nan 4.420 nan 0.000 0.280 448 P C -1.222 175.609 177.300 -0.783 0.000 1.244 448 P CA 0.210 62.512 63.100 -1.330 0.000 0.784 448 P CB 0.673 31.096 31.700 -2.128 0.000 0.913 449 W N 2.984 123.902 121.300 -0.637 0.000 3.031 449 W HA 0.463 5.124 4.660 0.002 0.000 0.337 449 W C -0.866 175.515 176.519 -0.230 0.000 1.187 449 W CA -1.471 55.684 57.345 -0.317 0.000 1.166 449 W CB 0.539 29.987 29.460 -0.021 0.000 1.437 449 W HN 0.210 nan 8.180 nan 0.000 0.551 450 R N 2.864 123.269 120.500 -0.159 0.000 2.893 450 R HA 0.091 4.433 4.340 0.003 0.000 0.243 450 R C -0.153 175.884 176.300 -0.439 0.000 1.481 450 R CA 0.119 56.050 56.100 -0.282 0.000 1.250 450 R CB -0.066 30.158 30.300 -0.128 0.000 1.213 450 R HN 0.513 nan 8.270 nan 0.000 0.609 451 N N 0.936 119.173 118.700 -0.771 0.000 2.833 451 N HA 0.141 4.883 4.740 0.003 0.000 0.168 451 N C 0.578 175.831 175.510 -0.428 0.000 1.383 451 N CA 0.268 52.866 53.050 -0.753 0.000 1.103 451 N CB 0.146 37.758 38.487 -1.458 0.000 1.235 451 N HN 0.349 nan 8.380 nan 0.000 0.437 452 G N -0.309 108.248 108.800 -0.405 0.000 2.616 452 G HA2 0.283 4.245 3.960 0.003 0.000 0.268 452 G HA3 0.283 4.245 3.960 0.003 0.000 0.268 452 G C -1.764 172.994 174.900 -0.238 0.000 1.213 452 G CA -0.692 44.270 45.100 -0.230 0.000 0.926 452 G HN 0.355 nan 8.290 nan 0.000 0.523 453 P HA -0.031 nan 4.420 nan 0.000 0.220 453 P C 0.576 177.803 177.300 -0.122 0.000 1.148 453 P CA 1.049 64.074 63.100 -0.126 0.000 0.803 453 P CB 0.342 31.999 31.700 -0.072 0.000 0.782 454 N N -0.287 118.357 118.700 -0.093 0.000 2.672 454 N HA 0.091 4.833 4.740 0.003 0.000 0.295 454 N C -1.430 174.093 175.510 0.021 0.000 1.924 454 N CA -0.213 52.834 53.050 -0.005 0.000 0.851 454 N CB -0.278 38.274 38.487 0.110 0.000 1.281 454 N HN -0.265 nan 8.380 nan 0.000 0.494 455 D N 0.319 120.598 120.400 -0.201 0.000 2.177 455 D HA 0.362 5.004 4.640 0.003 0.000 0.247 455 D C -0.740 175.518 176.300 -0.070 0.000 1.063 455 D CA 0.227 54.151 54.000 -0.127 0.000 0.867 455 D CB 0.637 41.148 40.800 -0.480 0.000 1.168 455 D HN 0.230 nan 8.370 nan 0.000 0.445 456 W N 2.133 123.574 121.300 0.234 0.000 2.900 456 W HA 0.334 4.996 4.660 0.003 0.000 0.336 456 W C 0.111 176.791 176.519 0.268 0.000 1.064 456 W CA -0.920 56.577 57.345 0.254 0.000 1.237 456 W CB 1.069 30.589 29.460 0.099 0.000 1.391 456 W HN -0.103 nan 8.180 nan 0.000 0.468 457 R N 2.914 123.670 120.500 0.428 0.000 2.389 457 R HA 0.289 4.631 4.340 0.003 0.000 0.295 457 R C -2.246 174.229 176.300 0.291 0.000 1.075 457 R CA -2.290 53.924 56.100 0.190 0.000 1.005 457 R CB -0.145 30.194 30.300 0.065 0.000 0.987 457 R HN 0.107 nan 8.270 nan 0.000 0.452 458 P HA 0.018 nan 4.420 nan 0.000 0.269 458 P C -0.631 176.894 177.300 0.375 0.000 1.215 458 P CA -0.185 63.044 63.100 0.215 0.000 0.780 458 P CB 0.498 32.260 31.700 0.104 0.000 0.898 459 A N 2.956 125.941 122.820 0.275 0.000 2.546 459 A HA 0.302 4.624 4.320 0.003 0.000 0.243 459 A C 0.343 178.158 177.584 0.384 0.000 1.063 459 A CA 0.632 52.789 52.037 0.200 0.000 0.757 459 A CB -0.778 18.226 19.000 0.007 0.000 0.991 459 A HN 0.793 nan 8.150 nan 0.000 0.503 460 H N -0.097 119.041 119.070 0.114 0.000 3.064 460 H HA 0.589 5.146 4.556 0.003 0.000 0.352 460 H C -1.945 173.216 175.328 -0.279 0.000 1.260 460 H CA -1.169 54.784 56.048 -0.158 0.000 1.160 460 H CB 0.737 30.273 29.762 -0.376 0.000 1.879 460 H HN 0.448 nan 8.280 nan 0.000 0.544 461 I N 2.768 123.076 120.570 -0.437 0.000 2.406 461 I HA 0.191 4.363 4.170 0.003 0.000 0.290 461 I C 0.065 175.863 176.117 -0.533 0.000 0.999 461 I CA -0.738 60.300 61.300 -0.438 0.000 1.124 461 I CB 1.579 39.429 38.000 -0.250 0.000 1.289 461 I HN 0.443 nan 8.210 nan 0.000 0.441 462 H N 5.746 124.415 119.070 -0.670 0.000 2.683 462 H HA 0.325 4.883 4.556 0.003 0.000 0.339 462 H C -1.098 173.696 175.328 -0.891 0.000 1.081 462 H CA 0.363 55.834 56.048 -0.962 0.000 1.432 462 H CB 1.079 29.555 29.762 -2.142 0.000 1.462 462 H HN 0.289 nan 8.280 nan 0.000 0.557 463 F N 0.090 119.717 119.950 -0.538 0.000 2.532 463 F HA 0.437 4.966 4.527 0.004 0.000 0.321 463 F C 0.643 176.411 175.800 -0.053 0.000 1.089 463 F CA -0.662 57.178 58.000 -0.267 0.000 0.926 463 F CB 2.354 41.271 39.000 -0.139 0.000 1.168 463 F HN 0.540 nan 8.300 nan 0.000 0.459 464 G N 3.153 112.086 108.800 0.222 0.000 2.609 464 G HA2 0.704 4.666 3.960 0.003 0.000 0.308 464 G HA3 0.704 4.666 3.960 0.003 0.000 0.308 464 G C -1.744 173.269 174.900 0.187 0.000 1.369 464 G CA -0.527 44.717 45.100 0.240 0.000 0.958 464 G HN 0.426 nan 8.290 nan 0.000 0.499 465 I N 1.761 122.428 120.570 0.162 0.000 2.478 465 I HA 0.244 4.415 4.170 0.003 0.000 0.287 465 I C 1.211 177.398 176.117 0.117 0.000 1.042 465 I CA -0.641 60.739 61.300 0.133 0.000 1.067 465 I CB 2.162 40.236 38.000 0.122 0.000 1.233 465 I HN 0.563 nan 8.210 nan 0.000 0.431 466 S N 4.244 120.024 115.700 0.133 0.000 2.329 466 S HA 0.384 4.855 4.470 0.003 0.000 0.215 466 S C 1.160 175.827 174.600 0.112 0.000 1.031 466 S CA 0.568 58.867 58.200 0.165 0.000 0.985 466 S CB -0.690 62.701 63.200 0.318 0.000 0.917 466 S HN 1.489 nan 8.310 nan 0.000 0.441 467 G N 1.667 110.537 108.800 0.116 0.000 2.725 467 G HA2 -0.115 3.847 3.960 0.003 0.000 0.220 467 G HA3 -0.115 3.847 3.960 0.003 0.000 0.220 467 G C -2.187 172.754 174.900 0.069 0.000 1.357 467 G CA -0.243 44.903 45.100 0.076 0.000 0.866 467 G HN 0.392 nan 8.290 nan 0.000 0.548 468 P HA 0.144 nan 4.420 nan 0.000 0.229 468 P C 0.821 178.130 177.300 0.015 0.000 1.160 468 P CA 1.859 65.008 63.100 0.083 0.000 0.777 468 P CB 0.117 31.942 31.700 0.209 0.000 0.814 469 S N -1.346 114.280 115.700 -0.124 0.000 2.688 469 S HA 0.372 4.844 4.470 0.003 0.000 0.275 469 S C 1.007 175.504 174.600 -0.171 0.000 1.175 469 S CA -0.720 57.375 58.200 -0.174 0.000 0.818 469 S CB 0.283 63.277 63.200 -0.344 0.000 1.157 469 S HN -0.016 nan 8.310 nan 0.000 0.482 470 I N -1.293 119.202 120.570 -0.125 0.000 2.493 470 I HA 0.180 4.352 4.170 0.003 0.000 0.254 470 I C 2.230 178.269 176.117 -0.130 0.000 1.160 470 I CA 1.220 62.471 61.300 -0.082 0.000 1.445 470 I CB -0.801 37.175 38.000 -0.040 0.000 1.086 470 I HN 0.673 nan 8.210 nan 0.000 0.433 471 A N 1.890 124.571 122.820 -0.232 0.000 2.019 471 A HA -0.168 4.154 4.320 0.003 0.000 0.219 471 A C 2.407 179.821 177.584 -0.282 0.000 1.164 471 A CA 2.335 54.214 52.037 -0.264 0.000 0.644 471 A CB -1.138 17.659 19.000 -0.338 0.000 0.805 471 A HN 0.679 nan 8.150 nan 0.000 0.449 472 T N -2.764 111.586 114.554 -0.341 0.000 3.037 472 T HA 0.157 4.509 4.350 0.003 0.000 0.251 472 T C 0.802 175.462 174.700 -0.067 0.000 1.079 472 T CA 0.423 62.401 62.100 -0.204 0.000 1.067 472 T CB -0.348 68.384 68.868 -0.227 0.000 0.948 472 T HN 0.362 nan 8.240 nan 0.000 0.496 473 K N 1.592 121.962 120.400 -0.050 0.000 2.511 473 K HA 0.293 4.614 4.320 0.003 0.000 0.280 473 K C -0.772 175.848 176.600 0.033 0.000 1.008 473 K CA -0.217 56.080 56.287 0.016 0.000 1.050 473 K CB 0.009 32.528 32.500 0.032 0.000 0.889 473 K HN 0.358 nan 8.250 nan 0.000 0.484 474 L N 5.054 126.320 121.223 0.071 0.000 2.466 474 L HA 0.591 4.932 4.340 0.003 0.000 0.258 474 L C -1.689 175.258 176.870 0.129 0.000 0.973 474 L CA -0.543 54.354 54.840 0.095 0.000 0.826 474 L CB 1.744 43.866 42.059 0.106 0.000 1.372 474 L HN 0.799 nan 8.230 nan 0.000 0.409 475 I N 3.210 123.863 120.570 0.139 0.000 2.498 475 I HA 0.678 4.849 4.170 0.003 0.000 0.290 475 I C -0.296 175.907 176.117 0.145 0.000 1.032 475 I CA -0.099 61.304 61.300 0.172 0.000 1.073 475 I CB 2.231 40.358 38.000 0.213 0.000 1.251 475 I HN 0.724 nan 8.210 nan 0.000 0.426 476 T N 4.354 118.982 114.554 0.124 0.000 2.645 476 T HA 0.508 4.860 4.350 0.003 0.000 0.300 476 T C -1.937 172.729 174.700 -0.057 0.000 1.210 476 T CA -0.464 61.672 62.100 0.060 0.000 1.034 476 T CB 1.797 70.718 68.868 0.088 0.000 1.537 476 T HN 0.597 nan 8.240 nan 0.000 0.492 477 Q N 0.889 120.560 119.800 -0.215 0.000 2.345 477 Q HA 0.563 4.905 4.340 0.003 0.000 0.275 477 Q C -1.478 174.014 176.000 -0.846 0.000 1.063 477 Q CA -0.706 54.775 55.803 -0.538 0.000 0.819 477 Q CB 3.052 31.348 28.738 -0.737 0.000 1.356 477 Q HN 0.662 nan 8.270 nan 0.000 0.418 478 L N 2.031 122.635 121.223 -1.032 0.000 2.307 478 L HA 0.562 4.904 4.340 0.003 0.000 0.282 478 L C -1.629 174.533 176.870 -1.179 0.000 1.051 478 L CA -0.443 53.614 54.840 -1.305 0.000 0.804 478 L CB 0.567 41.697 42.059 -1.548 0.000 1.197 478 L HN 0.601 nan 8.230 nan 0.000 0.431 479 Y N 3.032 122.998 120.300 -0.556 0.000 2.587 479 Y HA 0.527 5.079 4.550 0.003 0.000 0.337 479 Y C -0.685 174.872 175.900 -0.573 0.000 1.065 479 Y CA -0.702 57.167 58.100 -0.386 0.000 1.126 479 Y CB 1.448 39.808 38.460 -0.168 0.000 1.279 479 Y HN 0.338 nan 8.280 nan 0.000 0.489 480 F N 0.315 120.262 119.950 -0.005 0.000 2.415 480 F HA 0.274 4.803 4.527 0.002 0.000 0.348 480 F C 0.542 176.367 175.800 0.041 0.000 1.119 480 F CA -1.276 56.667 58.000 -0.094 0.000 1.069 480 F CB 0.882 39.721 39.000 -0.267 0.000 1.124 480 F HN 0.436 nan 8.300 nan 0.000 0.472 481 E N 1.755 122.111 120.200 0.261 0.000 2.708 481 E HA 0.135 4.487 4.350 0.003 0.000 0.260 481 E C 1.284 177.999 176.600 0.192 0.000 0.937 481 E CA 1.175 57.709 56.400 0.223 0.000 0.953 481 E CB 0.192 30.058 29.700 0.277 0.000 0.915 481 E HN 0.964 nan 8.360 nan 0.000 0.487 482 G N 4.115 112.988 108.800 0.121 0.000 2.189 482 G HA2 -0.316 3.646 3.960 0.003 0.000 0.267 482 G HA3 -0.316 3.646 3.960 0.003 0.000 0.267 482 G C 0.116 175.056 174.900 0.065 0.000 0.975 482 G CA 0.307 45.457 45.100 0.083 0.000 0.644 482 G HN 0.735 nan 8.290 nan 0.000 0.537 483 D N 1.400 121.849 120.400 0.082 0.000 2.389 483 D HA 0.216 4.858 4.640 0.003 0.000 0.263 483 D C 0.151 176.462 176.300 0.019 0.000 1.255 483 D CA -1.038 52.998 54.000 0.059 0.000 0.914 483 D CB 1.142 42.003 40.800 0.102 0.000 1.116 483 D HN 0.251 nan 8.370 nan 0.000 0.502 484 P HA -0.104 nan 4.420 nan 0.000 0.222 484 P C 1.738 179.027 177.300 -0.019 0.000 1.147 484 P CA 0.545 63.637 63.100 -0.012 0.000 0.790 484 P CB 0.336 32.024 31.700 -0.020 0.000 0.780 485 L N -1.147 120.069 121.223 -0.012 0.000 2.291 485 L HA -0.095 4.246 4.340 0.003 0.000 0.214 485 L C 2.582 179.430 176.870 -0.038 0.000 1.120 485 L CA 0.649 55.488 54.840 -0.001 0.000 0.799 485 L CB -0.759 41.324 42.059 0.040 0.000 0.925 485 L HN -0.134 nan 8.230 nan 0.000 0.446 486 I N 0.640 121.161 120.570 -0.082 0.000 2.087 486 I HA -0.271 3.901 4.170 0.003 0.000 0.240 486 I C -0.291 175.727 176.117 -0.164 0.000 1.054 486 I CA 1.834 63.021 61.300 -0.188 0.000 1.311 486 I CB -1.530 36.346 38.000 -0.207 0.000 1.024 486 I HN 0.245 nan 8.210 nan 0.000 0.402 487 P HA -0.131 nan 4.420 nan 0.000 0.228 487 P C 1.409 178.678 177.300 -0.052 0.000 1.151 487 P CA 1.597 64.651 63.100 -0.075 0.000 0.770 487 P CB -0.105 31.565 31.700 -0.051 0.000 0.786 488 M N -1.886 117.693 119.600 -0.035 0.000 2.509 488 M HA 0.074 4.556 4.480 0.003 0.000 0.250 488 M C 0.961 177.273 176.300 0.021 0.000 1.132 488 M CA 0.008 55.309 55.300 0.001 0.000 1.080 488 M CB -0.169 32.448 32.600 0.029 0.000 1.408 488 M HN -0.112 nan 8.290 nan 0.000 0.484 489 C N 3.206 122.496 119.300 -0.017 0.000 2.566 489 C HA 0.191 4.653 4.460 0.003 0.000 0.393 489 C C -1.019 173.973 174.990 0.004 0.000 1.309 489 C CA -1.500 57.522 59.018 0.007 0.000 1.801 489 C CB 0.417 28.102 27.740 -0.093 0.000 2.493 489 C HN 0.244 nan 8.230 nan 0.000 0.575 490 P HA -0.113 nan 4.420 nan 0.000 0.215 490 P C 1.511 178.818 177.300 0.011 0.000 1.157 490 P CA 1.665 64.825 63.100 0.101 0.000 0.868 490 P CB 0.043 31.868 31.700 0.207 0.000 0.788 491 I N -1.203 119.294 120.570 -0.121 0.000 2.163 491 I HA -0.220 3.952 4.170 0.003 0.000 0.243 491 I C 2.242 178.257 176.117 -0.170 0.000 1.085 491 I CA 1.370 62.479 61.300 -0.318 0.000 1.347 491 I CB -0.753 36.900 38.000 -0.579 0.000 1.044 491 I HN -0.179 nan 8.210 nan 0.000 0.408 492 V N 0.836 120.639 119.914 -0.185 0.000 2.295 492 V HA -0.302 3.819 4.120 0.003 0.000 0.246 492 V C 2.264 178.281 176.094 -0.128 0.000 1.049 492 V CA 1.874 64.051 62.300 -0.205 0.000 1.024 492 V CB -0.658 30.941 31.823 -0.372 0.000 0.648 492 V HN 0.387 nan 8.190 nan 0.000 0.447 493 K N 0.801 121.145 120.400 -0.094 0.000 2.442 493 K HA -0.121 4.201 4.320 0.003 0.000 0.198 493 K C 2.191 178.778 176.600 -0.022 0.000 1.044 493 K CA 1.299 57.554 56.287 -0.053 0.000 0.948 493 K CB -0.282 32.201 32.500 -0.029 0.000 0.762 493 K HN 0.666 nan 8.250 nan 0.000 0.472 494 S N 0.714 116.410 115.700 -0.007 0.000 2.469 494 S HA -0.084 4.388 4.470 0.003 0.000 0.238 494 S C 0.850 175.452 174.600 0.002 0.000 0.998 494 S CA 0.446 58.670 58.200 0.039 0.000 0.957 494 S CB -0.374 62.881 63.200 0.091 0.000 0.764 494 S HN 0.154 nan 8.310 nan 0.000 0.514 495 I N 1.840 122.380 120.570 -0.049 0.000 2.312 495 I HA 0.341 4.512 4.170 0.003 0.000 0.291 495 I C 1.386 177.435 176.117 -0.114 0.000 1.031 495 I CA -0.309 60.927 61.300 -0.107 0.000 1.293 495 I CB 1.267 39.163 38.000 -0.175 0.000 1.403 495 I HN 0.211 nan 8.210 nan 0.000 0.484 496 A N 5.318 128.079 122.820 -0.099 0.000 1.929 496 A HA -0.138 4.183 4.320 0.003 0.000 0.216 496 A C 1.121 178.644 177.584 -0.101 0.000 1.176 496 A CA 0.946 52.939 52.037 -0.074 0.000 0.628 496 A CB -0.397 18.584 19.000 -0.032 0.000 0.816 496 A HN 0.808 nan 8.150 nan 0.000 0.444 497 N N 0.338 118.931 118.700 -0.178 0.000 2.414 497 N HA 0.239 4.980 4.740 0.003 0.000 0.256 497 N C -1.791 173.578 175.510 -0.235 0.000 1.029 497 N CA -1.817 51.120 53.050 -0.189 0.000 0.948 497 N CB 1.461 39.807 38.487 -0.234 0.000 1.102 497 N HN 0.004 nan 8.380 nan 0.000 0.496 498 P HA -0.166 nan 4.420 nan 0.000 0.219 498 P C 0.297 177.533 177.300 -0.107 0.000 1.146 498 P CA 1.310 64.346 63.100 -0.106 0.000 0.808 498 P CB 0.333 32.000 31.700 -0.056 0.000 0.779 499 E N -0.003 120.143 120.200 -0.090 0.000 2.150 499 E HA -0.079 4.272 4.350 0.003 0.000 0.193 499 E C 2.263 178.787 176.600 -0.125 0.000 0.985 499 E CA 1.219 57.619 56.400 -0.000 0.000 0.814 499 E CB -0.539 29.281 29.700 0.201 0.000 0.752 499 E HN 0.207 nan 8.360 nan 0.000 0.466 500 A N 0.491 122.959 122.820 -0.586 0.000 1.929 500 A HA -0.108 4.213 4.320 0.003 0.000 0.216 500 A C 2.420 179.792 177.584 -0.354 0.000 1.176 500 A CA 0.880 52.382 52.037 -0.891 0.000 0.628 500 A CB -0.513 17.466 19.000 -1.703 0.000 0.816 500 A HN 0.123 nan 8.150 nan 0.000 0.444 501 V N 0.307 120.064 119.914 -0.263 0.000 2.287 501 V HA -0.303 3.819 4.120 0.003 0.000 0.248 501 V C 2.707 178.775 176.094 -0.044 0.000 1.053 501 V CA 2.100 64.319 62.300 -0.135 0.000 1.027 501 V CB -0.811 30.931 31.823 -0.135 0.000 0.646 501 V HN 0.545 nan 8.190 nan 0.000 0.447 502 Q N -0.266 119.516 119.800 -0.031 0.000 2.152 502 Q HA -0.281 4.060 4.340 0.003 0.000 0.206 502 Q C 2.232 178.267 176.000 0.058 0.000 0.985 502 Q CA 1.680 57.498 55.803 0.024 0.000 0.863 502 Q CB -0.471 28.287 28.738 0.033 0.000 0.904 502 Q HN 0.695 nan 8.270 nan 0.000 0.422 503 Q N -0.176 119.659 119.800 0.059 0.000 2.291 503 Q HA -0.062 4.279 4.340 0.003 0.000 0.206 503 Q C 1.766 177.840 176.000 0.122 0.000 0.976 503 Q CA 0.624 56.474 55.803 0.078 0.000 0.875 503 Q CB 0.076 28.877 28.738 0.105 0.000 0.927 503 Q HN 0.385 nan 8.270 nan 0.000 0.450 504 L N 0.086 121.402 121.223 0.155 0.000 2.592 504 L HA 0.162 4.503 4.340 0.003 0.000 0.227 504 L C 0.379 177.368 176.870 0.199 0.000 1.127 504 L CA -0.122 54.864 54.840 0.243 0.000 0.884 504 L CB 0.256 42.445 42.059 0.216 0.000 1.065 504 L HN 0.082 nan 8.230 nan 0.000 0.457 505 I N 1.009 121.680 120.570 0.169 0.000 2.297 505 I HA 0.259 4.430 4.170 0.003 0.000 0.291 505 I C 0.738 176.932 176.117 0.128 0.000 1.033 505 I CA -0.351 61.014 61.300 0.109 0.000 1.253 505 I CB 1.180 39.239 38.000 0.098 0.000 1.396 505 I HN -0.047 nan 8.210 nan 0.000 0.476 506 A N 7.974 130.810 122.820 0.028 0.000 2.462 506 A HA 0.357 4.678 4.320 0.003 0.000 0.243 506 A C 0.009 177.745 177.584 0.254 0.000 1.076 506 A CA -0.315 51.802 52.037 0.133 0.000 0.773 506 A CB 0.252 19.181 19.000 -0.118 0.000 1.010 506 A HN 0.604 nan 8.150 nan 0.000 0.493 507 K N 2.015 122.575 120.400 0.268 0.000 2.159 507 K HA 0.332 4.654 4.320 0.003 0.000 0.266 507 K C -0.629 176.059 176.600 0.146 0.000 0.975 507 K CA -0.904 55.513 56.287 0.217 0.000 0.865 507 K CB 1.840 34.411 32.500 0.119 0.000 1.087 507 K HN 0.588 nan 8.250 nan 0.000 0.446 508 L N 2.494 123.717 121.223 -0.001 0.000 2.601 508 L HA -0.059 4.282 4.340 0.003 0.000 0.277 508 L C -0.185 176.551 176.870 -0.223 0.000 1.219 508 L CA 0.929 55.502 54.840 -0.445 0.000 0.915 508 L CB -0.097 41.797 42.059 -0.276 0.000 1.160 508 L HN 0.524 nan 8.230 nan 0.000 0.494 509 D N 5.271 125.519 120.400 -0.254 0.000 2.432 509 D HA 0.168 4.809 4.640 0.003 0.000 0.265 509 D C 0.832 177.073 176.300 -0.098 0.000 1.160 509 D CA -0.404 53.532 54.000 -0.106 0.000 0.911 509 D CB 0.727 41.503 40.800 -0.040 0.000 1.052 509 D HN 0.501 nan 8.370 nan 0.000 0.508 510 M N 1.481 121.031 119.600 -0.085 0.000 2.213 510 M HA -0.098 4.384 4.480 0.003 0.000 0.263 510 M C 1.209 177.484 176.300 -0.042 0.000 1.062 510 M CA 0.838 56.099 55.300 -0.064 0.000 1.105 510 M CB -0.692 31.876 32.600 -0.053 0.000 1.385 510 M HN 0.362 nan 8.290 nan 0.000 0.417 511 N N 0.398 119.076 118.700 -0.036 0.000 2.381 511 N HA -0.128 4.614 4.740 0.003 0.000 0.182 511 N C 1.054 176.547 175.510 -0.029 0.000 1.025 511 N CA 0.903 53.936 53.050 -0.029 0.000 0.888 511 N CB -0.374 38.098 38.487 -0.025 0.000 0.965 511 N HN 0.378 nan 8.380 nan 0.000 0.438 512 N N 0.179 118.861 118.700 -0.029 0.000 2.236 512 N HA 0.167 4.909 4.740 0.003 0.000 0.196 512 N C -0.371 175.132 175.510 -0.012 0.000 1.114 512 N CA -0.194 52.843 53.050 -0.022 0.000 0.859 512 N CB 0.390 38.867 38.487 -0.016 0.000 0.982 512 N HN 0.123 nan 8.380 nan 0.000 0.493 513 A N 0.226 123.035 122.820 -0.019 0.000 2.407 513 A HA 0.333 4.654 4.320 0.003 0.000 0.248 513 A C -0.150 177.431 177.584 -0.006 0.000 1.082 513 A CA -0.200 51.830 52.037 -0.012 0.000 0.785 513 A CB 0.127 19.110 19.000 -0.028 0.000 1.020 513 A HN 0.236 nan 8.150 nan 0.000 0.489 514 N N 2.066 120.768 118.700 0.002 0.000 2.500 514 N HA 0.388 5.129 4.740 0.003 0.000 0.236 514 N C -2.835 172.676 175.510 0.001 0.000 1.022 514 N CA -1.482 51.571 53.050 0.004 0.000 0.935 514 N CB 0.824 39.319 38.487 0.012 0.000 1.147 514 N HN 0.292 nan 8.380 nan 0.000 0.512 515 P HA -0.030 nan 4.420 nan 0.000 0.263 515 P C 0.382 177.681 177.300 -0.002 0.000 1.175 515 P CA 0.292 63.389 63.100 -0.004 0.000 0.761 515 P CB 0.384 32.081 31.700 -0.005 0.000 0.794 516 M N -0.282 119.317 119.600 -0.002 0.000 2.811 516 M HA -0.263 4.218 4.480 0.003 0.000 0.183 516 M C 0.324 176.625 176.300 0.001 0.000 0.618 516 M CA 1.428 56.727 55.300 -0.001 0.000 0.633 516 M CB -2.006 30.593 32.600 -0.001 0.000 2.305 516 M HN 0.500 nan 8.290 nan 0.000 0.472 517 D N -0.359 120.042 120.400 0.003 0.000 3.118 517 D HA 0.239 4.881 4.640 0.003 0.000 0.222 517 D C 0.153 176.460 176.300 0.011 0.000 1.470 517 D CA 1.549 55.553 54.000 0.007 0.000 1.347 517 D CB 0.765 41.570 40.800 0.010 0.000 1.221 517 D HN 0.584 nan 8.370 nan 0.000 0.326 518 C N 0.808 120.117 119.300 0.016 0.000 3.170 518 C HA 0.786 5.247 4.460 0.003 0.000 0.319 518 C C -0.045 174.961 174.990 0.027 0.000 1.260 518 C CA -1.291 57.743 59.018 0.026 0.000 1.374 518 C CB 0.210 27.974 27.740 0.041 0.000 1.739 518 C HN 0.340 nan 8.230 nan 0.000 0.479 519 L N 2.008 123.253 121.223 0.037 0.000 2.490 519 L HA 0.789 5.131 4.340 0.003 0.000 0.245 519 L C 0.744 177.647 176.870 0.054 0.000 1.185 519 L CA 0.056 54.907 54.840 0.018 0.000 0.813 519 L CB 0.881 42.943 42.059 0.004 0.000 1.233 519 L HN 1.098 nan 8.230 nan 0.000 0.489 520 A N -0.104 122.705 122.820 -0.019 0.000 2.572 520 A HA 0.736 5.058 4.320 0.003 0.000 0.295 520 A C -1.924 175.583 177.584 -0.128 0.000 1.072 520 A CA -0.361 51.700 52.037 0.039 0.000 0.691 520 A CB 1.208 20.232 19.000 0.041 0.000 1.291 520 A HN 0.472 nan 8.150 nan 0.000 0.404 521 Y N -0.079 120.304 120.300 0.137 0.000 2.462 521 Y HA 0.694 5.245 4.550 0.002 0.000 0.346 521 Y C 0.256 176.235 175.900 0.132 0.000 0.976 521 Y CA -0.478 57.709 58.100 0.145 0.000 1.044 521 Y CB 2.238 40.816 38.460 0.196 0.000 1.230 521 Y HN 0.780 nan 8.280 nan 0.000 0.455 522 R N 2.836 123.487 120.500 0.252 0.000 2.338 522 R HA 0.559 4.900 4.340 0.003 0.000 0.317 522 R C -2.233 174.226 176.300 0.265 0.000 0.968 522 R CA -0.502 55.713 56.100 0.192 0.000 0.849 522 R CB 0.423 30.789 30.300 0.110 0.000 1.128 522 R HN 0.562 nan 8.270 nan 0.000 0.448 523 F N 4.488 124.483 119.950 0.075 0.000 2.659 523 F HA 0.416 4.945 4.527 0.002 0.000 0.342 523 F C -1.353 174.493 175.800 0.078 0.000 1.168 523 F CA -0.870 57.144 58.000 0.023 0.000 1.003 523 F CB 1.232 40.183 39.000 -0.081 0.000 1.267 523 F HN 0.545 nan 8.300 nan 0.000 0.463 524 D N 6.153 126.356 120.400 -0.328 0.000 2.225 524 D HA 0.518 5.160 4.640 0.003 0.000 0.249 524 D C -0.321 175.631 176.300 -0.580 0.000 1.052 524 D CA 0.150 53.979 54.000 -0.286 0.000 0.909 524 D CB 2.419 43.130 40.800 -0.149 0.000 1.186 524 D HN 0.444 nan 8.370 nan 0.000 0.431 525 I N 0.850 121.207 120.570 -0.356 0.000 2.545 525 I HA 0.247 4.418 4.170 0.003 0.000 0.292 525 I C -0.623 175.400 176.117 -0.157 0.000 1.040 525 I CA -0.946 60.149 61.300 -0.341 0.000 1.068 525 I CB 2.269 40.111 38.000 -0.263 0.000 1.251 525 I HN -0.081 nan 8.210 nan 0.000 0.424 526 V N 6.780 126.623 119.914 -0.117 0.000 2.384 526 V HA 0.471 4.592 4.120 0.003 0.000 0.287 526 V C 0.071 176.161 176.094 -0.007 0.000 1.020 526 V CA -0.525 61.741 62.300 -0.056 0.000 0.850 526 V CB 1.355 33.142 31.823 -0.061 0.000 0.987 526 V HN 0.476 nan 8.190 nan 0.000 0.436 527 L N 3.759 124.992 121.223 0.016 0.000 2.365 527 L HA 0.626 4.968 4.340 0.003 0.000 0.267 527 L C 0.641 177.553 176.870 0.070 0.000 1.033 527 L CA -1.082 53.789 54.840 0.053 0.000 0.802 527 L CB 1.050 43.147 42.059 0.062 0.000 1.267 527 L HN 0.516 nan 8.230 nan 0.000 0.457 528 R N 0.512 121.072 120.500 0.100 0.000 2.583 528 R HA 0.068 4.410 4.340 0.003 0.000 0.274 528 R C 0.356 176.791 176.300 0.224 0.000 0.998 528 R CA 0.055 56.240 56.100 0.141 0.000 1.081 528 R CB -0.071 30.332 30.300 0.172 0.000 0.940 528 R HN 0.823 nan 8.270 nan 0.000 0.413 529 G N 2.021 110.883 108.800 0.104 0.000 2.321 529 G HA2 -0.096 3.865 3.960 0.003 0.000 0.237 529 G HA3 -0.096 3.865 3.960 0.003 0.000 0.237 529 G C -0.498 174.569 174.900 0.277 0.000 1.282 529 G CA -0.237 44.922 45.100 0.100 0.000 0.886 529 G HN 0.576 nan 8.290 nan 0.000 0.528 530 Q N 1.040 121.010 119.800 0.283 0.000 2.333 530 Q HA 0.507 4.848 4.340 0.003 0.000 0.265 530 Q C 0.168 176.071 176.000 -0.162 0.000 0.989 530 Q CA -0.905 54.803 55.803 -0.159 0.000 0.842 530 Q CB 1.008 29.677 28.738 -0.114 0.000 1.262 530 Q HN 0.787 nan 8.270 nan 0.000 0.451 531 R N 0.245 120.577 120.500 -0.281 0.000 2.837 531 R HA 0.766 5.107 4.340 0.003 0.000 0.271 531 R C -1.108 175.007 176.300 -0.308 0.000 0.993 531 R CA -0.874 55.049 56.100 -0.295 0.000 0.931 531 R CB 0.827 30.983 30.300 -0.239 0.000 1.206 531 R HN 0.347 nan 8.270 nan 0.000 0.474 532 K N 0.596 120.835 120.400 -0.268 0.000 2.185 532 K HA 0.269 4.591 4.320 0.003 0.000 0.271 532 K C 0.252 176.684 176.600 -0.279 0.000 1.013 532 K CA -0.059 56.092 56.287 -0.226 0.000 0.943 532 K CB 0.343 32.742 32.500 -0.168 0.000 0.998 532 K HN 0.775 nan 8.250 nan 0.000 0.468 533 T N -0.139 114.285 114.554 -0.216 0.000 2.898 533 T HA 0.484 4.836 4.350 0.003 0.000 0.301 533 T C 0.015 174.615 174.700 -0.167 0.000 1.049 533 T CA 0.052 62.023 62.100 -0.216 0.000 1.095 533 T CB 0.114 68.920 68.868 -0.105 0.000 0.976 533 T HN 1.067 nan 8.240 nan 0.000 0.539 534 H N -0.962 118.090 119.070 -0.029 0.000 2.974 534 H HA 0.444 5.001 4.556 0.002 0.000 0.366 534 H C -0.408 174.975 175.328 0.092 0.000 1.155 534 H CA -2.687 53.315 56.048 -0.077 0.000 1.186 534 H CB -0.251 29.485 29.762 -0.044 0.000 1.799 534 H HN 0.590 nan 8.280 nan 0.000 0.541 535 F N -0.805 119.238 119.950 0.156 0.000 3.097 535 F HA -0.270 4.258 4.527 0.003 0.000 0.278 535 F C 0.680 176.525 175.800 0.076 0.000 0.917 535 F CA 1.247 59.289 58.000 0.070 0.000 0.962 535 F CB -1.694 37.307 39.000 0.002 0.000 0.964 535 F HN 0.720 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.311 120.200 0.184 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.475 56.400 0.125 0.000 0.976 536 E CB 0.000 29.745 29.700 0.075 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440