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 3pca_1_R DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.641 122.178 122.820 -0.001 0.000 2.366 302 A HA 0.641 4.962 4.320 0.002 0.000 0.249 302 A C 0.186 177.774 177.584 0.007 0.000 1.084 302 A CA 0.764 52.804 52.037 0.004 0.000 0.794 302 A CB -0.289 18.713 19.000 0.003 0.000 1.034 302 A HN 0.970 nan 8.150 nan 0.000 0.491 303 Q N 0.218 120.025 119.800 0.011 0.000 2.397 303 Q HA 0.514 4.855 4.340 0.002 0.000 0.275 303 Q C -0.909 175.100 176.000 0.015 0.000 1.090 303 Q CA -0.295 55.513 55.803 0.009 0.000 0.809 303 Q CB 1.264 30.003 28.738 0.001 0.000 1.362 303 Q HN 0.884 nan 8.270 nan 0.000 0.431 304 D N 0.854 121.261 120.400 0.012 0.000 2.455 304 D HA 0.112 4.753 4.640 0.002 0.000 0.234 304 D C 0.364 176.659 176.300 -0.008 0.000 1.224 304 D CA 0.367 54.376 54.000 0.015 0.000 0.999 304 D CB 0.132 40.942 40.800 0.017 0.000 1.072 304 D HN 0.625 nan 8.370 nan 0.000 0.514 305 N N 0.476 119.165 118.700 -0.018 0.000 2.227 305 N HA 0.083 4.824 4.740 0.002 0.000 0.196 305 N C -0.340 175.110 175.510 -0.101 0.000 1.142 305 N CA -0.403 52.615 53.050 -0.053 0.000 0.887 305 N CB 0.682 39.141 38.487 -0.046 0.000 1.022 305 N HN 0.010 nan 8.380 nan 0.000 0.500 306 S N -0.173 115.457 115.700 -0.117 0.000 2.648 306 S HA 0.620 5.091 4.470 0.002 0.000 0.305 306 S C -0.724 173.712 174.600 -0.272 0.000 1.094 306 S CA -0.826 57.212 58.200 -0.270 0.000 0.983 306 S CB 1.850 64.783 63.200 -0.446 0.000 1.101 306 S HN 0.044 nan 8.310 nan 0.000 0.514 307 R N 0.506 120.756 120.500 -0.416 0.000 2.750 307 R HA 0.549 4.891 4.340 0.002 0.000 0.281 307 R C -1.754 174.270 176.300 -0.459 0.000 0.972 307 R CA -0.462 55.483 56.100 -0.259 0.000 0.912 307 R CB 1.160 31.354 30.300 -0.176 0.000 1.187 307 R HN 0.530 nan 8.270 nan 0.000 0.464 308 F N 0.364 120.332 119.950 0.029 0.000 2.495 308 F HA 0.335 4.863 4.527 0.002 0.000 0.327 308 F C 0.614 176.447 175.800 0.054 0.000 1.103 308 F CA -1.014 57.019 58.000 0.054 0.000 0.949 308 F CB 1.615 40.644 39.000 0.047 0.000 1.142 308 F HN 0.014 nan 8.300 nan 0.000 0.457 309 V N 5.004 125.050 119.914 0.220 0.000 2.617 309 V HA -0.071 4.050 4.120 0.002 0.000 0.304 309 V C 0.682 176.848 176.094 0.119 0.000 1.040 309 V CA -0.303 62.069 62.300 0.121 0.000 1.149 309 V CB -0.256 31.590 31.823 0.039 0.000 0.914 309 V HN 0.363 nan 8.190 nan 0.000 0.487 310 I N 5.222 125.845 120.570 0.089 0.000 2.880 310 I HA 0.032 4.203 4.170 0.002 0.000 0.296 310 I C 1.125 177.289 176.117 0.080 0.000 1.220 310 I CA 0.518 61.868 61.300 0.083 0.000 1.435 310 I CB -0.296 37.743 38.000 0.065 0.000 1.339 310 I HN 0.640 nan 8.210 nan 0.000 0.583 311 R N 3.210 123.770 120.500 0.099 0.000 2.543 311 R HA 0.053 4.394 4.340 0.002 0.000 0.277 311 R C -0.169 176.219 176.300 0.146 0.000 1.074 311 R CA -0.471 55.717 56.100 0.146 0.000 1.076 311 R CB 0.424 30.822 30.300 0.163 0.000 0.993 311 R HN 0.466 nan 8.270 nan 0.000 0.459 312 D N 2.219 122.723 120.400 0.173 0.000 2.411 312 D HA 0.062 4.703 4.640 0.002 0.000 0.225 312 D C 0.399 176.864 176.300 0.275 0.000 1.156 312 D CA -0.142 53.951 54.000 0.155 0.000 0.874 312 D CB 0.606 41.446 40.800 0.066 0.000 1.034 312 D HN 0.335 nan 8.370 nan 0.000 0.502 313 R N 2.562 123.192 120.500 0.216 0.000 2.323 313 R HA 0.090 4.432 4.340 0.002 0.000 0.198 313 R C 0.866 177.279 176.300 0.187 0.000 0.988 313 R CA 0.155 56.384 56.100 0.215 0.000 1.041 313 R CB 0.279 30.662 30.300 0.138 0.000 0.926 313 R HN 0.335 nan 8.270 nan 0.000 0.476 314 N N -0.608 118.204 118.700 0.186 0.000 2.322 314 N HA -0.083 4.658 4.740 0.002 0.000 0.181 314 N C 0.860 176.485 175.510 0.191 0.000 1.088 314 N CA 0.356 53.499 53.050 0.155 0.000 0.885 314 N CB 0.252 38.814 38.487 0.125 0.000 1.013 314 N HN 0.383 nan 8.380 nan 0.000 0.472 315 W N 1.949 123.249 121.300 -0.000 0.000 2.488 315 W HA 0.015 4.675 4.660 0.000 0.000 0.304 315 W C 0.413 176.877 176.519 -0.091 0.000 1.175 315 W CA 0.778 58.076 57.345 -0.078 0.000 1.365 315 W CB -0.276 29.097 29.460 -0.145 0.000 1.131 315 W HN -0.023 nan 8.180 nan 0.000 0.520 316 H N 1.519 120.674 119.070 0.142 0.000 2.671 316 H HA 0.098 4.656 4.556 0.003 0.000 0.372 316 H C -1.746 173.582 175.328 -0.001 0.000 1.227 316 H CA -0.811 55.258 56.048 0.034 0.000 1.426 316 H CB -0.164 29.660 29.762 0.104 0.000 1.480 316 H HN -0.091 nan 8.280 nan 0.000 0.611 317 P HA 0.021 nan 4.420 nan 0.000 0.271 317 P C -0.084 177.277 177.300 0.102 0.000 1.218 317 P CA -0.349 62.798 63.100 0.078 0.000 0.780 317 P CB 1.195 32.939 31.700 0.074 0.000 0.901 318 K N 1.324 121.772 120.400 0.080 0.000 2.102 318 K HA 0.305 4.626 4.320 0.002 0.000 0.244 318 K C 1.525 178.168 176.600 0.072 0.000 1.021 318 K CA -0.417 55.914 56.287 0.073 0.000 0.913 318 K CB 0.117 32.653 32.500 0.059 0.000 1.062 318 K HN 0.437 nan 8.250 nan 0.000 0.485 319 A N 0.857 123.711 122.820 0.057 0.000 1.855 319 A HA -0.100 4.221 4.320 0.002 0.000 0.215 319 A C 0.823 178.432 177.584 0.041 0.000 1.191 319 A CA 1.058 53.123 52.037 0.047 0.000 0.613 319 A CB -0.245 18.774 19.000 0.031 0.000 0.829 319 A HN 0.427 nan 8.150 nan 0.000 0.442 320 L N 1.855 123.099 121.223 0.034 0.000 2.259 320 L HA 0.458 4.799 4.340 0.002 0.000 0.288 320 L C -0.129 176.767 176.870 0.042 0.000 1.051 320 L CA 0.686 55.541 54.840 0.025 0.000 0.824 320 L CB 0.819 42.887 42.059 0.015 0.000 1.206 320 L HN 0.253 nan 8.230 nan 0.000 0.429 321 T N 2.816 117.405 114.554 0.058 0.000 3.209 321 T HA 0.390 4.741 4.350 0.002 0.000 0.366 321 T C -1.938 172.815 174.700 0.089 0.000 1.293 321 T CA -1.480 60.671 62.100 0.085 0.000 1.417 321 T CB 0.838 69.784 68.868 0.132 0.000 1.013 321 T HN 0.384 nan 8.240 nan 0.000 0.572 322 P HA -0.171 nan 4.420 nan 0.000 0.218 322 P C 1.037 178.369 177.300 0.053 0.000 1.150 322 P CA 1.236 64.356 63.100 0.033 0.000 0.841 322 P CB 0.155 31.864 31.700 0.015 0.000 0.784 323 D N -2.408 118.041 120.400 0.081 0.000 2.218 323 D HA -0.148 4.493 4.640 0.002 0.000 0.204 323 D C 0.600 177.004 176.300 0.174 0.000 0.976 323 D CA 0.888 54.942 54.000 0.090 0.000 0.853 323 D CB -0.607 40.239 40.800 0.076 0.000 0.939 323 D HN 0.233 nan 8.370 nan 0.000 0.481 324 Y N 2.289 122.626 120.300 0.062 0.000 2.751 324 Y HA 0.182 4.734 4.550 0.002 0.000 0.333 324 Y C 1.048 176.996 175.900 0.080 0.000 1.122 324 Y CA -1.109 57.066 58.100 0.126 0.000 1.367 324 Y CB -0.409 38.141 38.460 0.150 0.000 1.242 324 Y HN -0.246 nan 8.280 nan 0.000 0.505 325 K N 1.277 121.722 120.400 0.076 0.000 2.097 325 K HA -0.239 4.083 4.320 0.002 0.000 0.214 325 K C 1.676 178.177 176.600 -0.165 0.000 1.052 325 K CA 2.594 58.847 56.287 -0.057 0.000 0.932 325 K CB -0.154 32.316 32.500 -0.051 0.000 0.716 325 K HN 0.538 nan 8.250 nan 0.000 0.455 326 T N 0.718 115.103 114.554 -0.283 0.000 2.833 326 T HA -0.167 4.185 4.350 0.002 0.000 0.269 326 T C 2.064 176.545 174.700 -0.364 0.000 1.054 326 T CA 1.596 63.514 62.100 -0.304 0.000 1.135 326 T CB -0.374 68.337 68.868 -0.262 0.000 0.869 326 T HN 0.455 nan 8.240 nan 0.000 0.466 327 S N 1.532 116.891 115.700 -0.569 0.000 2.419 327 S HA -0.113 4.358 4.470 0.002 0.000 0.235 327 S C 1.984 176.498 174.600 -0.144 0.000 1.019 327 S CA 0.779 58.794 58.200 -0.309 0.000 0.982 327 S CB -0.908 62.162 63.200 -0.217 0.000 0.789 327 S HN 0.537 nan 8.310 nan 0.000 0.490 328 I N 2.187 122.683 120.570 -0.124 0.000 2.091 328 I HA -0.211 3.961 4.170 0.002 0.000 0.239 328 I C 2.991 179.076 176.117 -0.054 0.000 1.061 328 I CA 1.683 62.943 61.300 -0.067 0.000 1.317 328 I CB -0.614 37.354 38.000 -0.053 0.000 1.031 328 I HN 0.487 nan 8.210 nan 0.000 0.401 329 A N -0.015 122.769 122.820 -0.060 0.000 2.169 329 A HA 0.049 4.370 4.320 0.002 0.000 0.212 329 A C 1.834 179.393 177.584 -0.041 0.000 1.153 329 A CA 0.491 52.502 52.037 -0.043 0.000 0.756 329 A CB -0.244 18.733 19.000 -0.039 0.000 0.813 329 A HN 0.348 nan 8.150 nan 0.000 0.471 330 R N 0.539 121.005 120.500 -0.056 0.000 2.696 330 R HA 0.180 4.522 4.340 0.002 0.000 0.355 330 R C -0.636 175.646 176.300 -0.030 0.000 1.138 330 R CA 0.390 56.464 56.100 -0.043 0.000 1.059 330 R CB 0.367 30.636 30.300 -0.053 0.000 1.380 330 R HN 0.465 nan 8.270 nan 0.000 0.578 331 S N -0.119 115.566 115.700 -0.024 0.000 2.532 331 S HA 0.588 5.059 4.470 0.002 0.000 0.299 331 S C -2.595 172.003 174.600 -0.004 0.000 1.105 331 S CA -1.716 56.478 58.200 -0.009 0.000 1.018 331 S CB 2.227 65.422 63.200 -0.009 0.000 1.021 331 S HN -0.113 nan 8.310 nan 0.000 0.483 332 P HA 0.402 nan 4.420 nan 0.000 0.272 332 P C 0.242 177.545 177.300 0.005 0.000 1.223 332 P CA -0.656 62.446 63.100 0.004 0.000 0.784 332 P CB 0.560 32.264 31.700 0.007 0.000 0.923 333 R N -0.297 120.206 120.500 0.004 0.000 2.279 333 R HA 0.148 4.489 4.340 0.002 0.000 0.195 333 R C 0.566 176.871 176.300 0.008 0.000 0.905 333 R CA 0.393 56.497 56.100 0.005 0.000 1.044 333 R CB 0.187 30.489 30.300 0.003 0.000 1.056 333 R HN 0.575 nan 8.270 nan 0.000 0.535 334 Q N 0.397 120.202 119.800 0.008 0.000 2.221 334 Q HA 0.469 4.810 4.340 0.002 0.000 0.242 334 Q C -0.277 175.730 176.000 0.013 0.000 0.940 334 Q CA -0.365 55.444 55.803 0.010 0.000 0.896 334 Q CB 1.413 30.156 28.738 0.009 0.000 1.226 334 Q HN 0.040 nan 8.270 nan 0.000 0.463 335 A N 1.649 124.478 122.820 0.014 0.000 2.386 335 A HA 0.371 4.692 4.320 0.002 0.000 0.248 335 A C 0.136 177.730 177.584 0.017 0.000 1.082 335 A CA -0.433 51.614 52.037 0.017 0.000 0.789 335 A CB 0.146 19.157 19.000 0.018 0.000 1.025 335 A HN 0.670 nan 8.150 nan 0.000 0.490 336 L N 1.037 122.272 121.223 0.020 0.000 2.473 336 L HA 0.223 4.565 4.340 0.002 0.000 0.268 336 L C -0.244 176.638 176.870 0.019 0.000 1.215 336 L CA -0.411 54.441 54.840 0.019 0.000 0.823 336 L CB 0.649 42.721 42.059 0.021 0.000 1.099 336 L HN 0.405 nan 8.230 nan 0.000 0.483 337 V N 1.496 121.421 119.914 0.018 0.000 2.370 337 V HA 0.176 4.297 4.120 0.002 0.000 0.279 337 V C 0.247 176.354 176.094 0.021 0.000 1.029 337 V CA -0.411 61.900 62.300 0.019 0.000 0.870 337 V CB 1.368 33.200 31.823 0.016 0.000 0.984 337 V HN 0.760 nan 8.190 nan 0.000 0.451 338 S N 6.268 121.983 115.700 0.024 0.000 2.545 338 S HA 0.665 5.137 4.470 0.002 0.000 0.275 338 S C -0.146 174.470 174.600 0.027 0.000 1.299 338 S CA -0.293 57.924 58.200 0.028 0.000 1.048 338 S CB 0.431 63.650 63.200 0.030 0.000 0.938 338 S HN 0.691 nan 8.310 nan 0.000 0.496 339 I N 0.532 121.120 120.570 0.030 0.000 2.769 339 I HA 0.666 4.837 4.170 0.002 0.000 0.298 339 I C -2.534 173.604 176.117 0.035 0.000 1.128 339 I CA -2.587 58.731 61.300 0.029 0.000 1.031 339 I CB 1.573 39.589 38.000 0.025 0.000 1.235 339 I HN 0.350 nan 8.210 nan 0.000 0.423 340 P HA 0.172 nan 4.420 nan 0.000 0.269 340 P C -1.132 176.194 177.300 0.044 0.000 1.215 340 P CA -0.106 63.018 63.100 0.039 0.000 0.780 340 P CB 0.689 32.409 31.700 0.034 0.000 0.898 341 Q N 0.444 120.276 119.800 0.054 0.000 2.293 341 Q HA 0.412 4.753 4.340 0.002 0.000 0.251 341 Q C 0.387 176.419 176.000 0.054 0.000 0.930 341 Q CA -0.134 55.709 55.803 0.068 0.000 0.893 341 Q CB 0.971 29.771 28.738 0.103 0.000 1.215 341 Q HN 0.648 nan 8.270 nan 0.000 0.425 342 S N 0.916 116.648 115.700 0.054 0.000 2.732 342 S HA 0.374 4.845 4.470 0.002 0.000 0.293 342 S C 0.592 175.221 174.600 0.049 0.000 1.159 342 S CA -0.929 57.296 58.200 0.042 0.000 0.847 342 S CB 0.507 63.726 63.200 0.031 0.000 1.169 342 S HN 0.786 nan 8.310 nan 0.000 0.501 343 I N 1.209 121.802 120.570 0.038 0.000 2.423 343 I HA -0.149 4.022 4.170 0.002 0.000 0.254 343 I C 1.870 178.009 176.117 0.036 0.000 1.151 343 I CA 1.487 62.811 61.300 0.039 0.000 1.421 343 I CB -0.426 37.589 38.000 0.024 0.000 1.079 343 I HN 0.740 nan 8.210 nan 0.000 0.431 344 S N 0.722 116.439 115.700 0.029 0.000 2.382 344 S HA -0.189 4.282 4.470 0.002 0.000 0.228 344 S C 1.592 176.206 174.600 0.022 0.000 1.027 344 S CA 1.700 59.912 58.200 0.021 0.000 0.991 344 S CB -0.098 63.112 63.200 0.017 0.000 0.823 344 S HN 0.546 nan 8.310 nan 0.000 0.469 345 E N -0.007 120.213 120.200 0.035 0.000 2.364 345 E HA 0.044 4.395 4.350 0.002 0.000 0.196 345 E C 1.907 178.536 176.600 0.048 0.000 0.990 345 E CA 0.844 57.261 56.400 0.030 0.000 0.886 345 E CB 0.003 29.726 29.700 0.039 0.000 0.866 345 E HN 0.582 nan 8.360 nan 0.000 0.493 346 T N -1.775 112.847 114.554 0.114 0.000 3.086 346 T HA 0.089 4.441 4.350 0.002 0.000 0.250 346 T C 0.776 175.599 174.700 0.205 0.000 1.074 346 T CA 0.139 62.393 62.100 0.257 0.000 0.988 346 T CB -0.294 68.745 68.868 0.284 0.000 0.988 346 T HN 0.101 nan 8.240 nan 0.000 0.530 347 T N -1.826 112.780 114.554 0.086 0.000 2.930 347 T HA 0.806 5.157 4.350 0.002 0.000 0.290 347 T C -0.073 174.630 174.700 0.005 0.000 1.052 347 T CA -0.541 61.591 62.100 0.053 0.000 1.017 347 T CB 1.988 70.875 68.868 0.032 0.000 1.137 347 T HN 0.489 nan 8.240 nan 0.000 0.511 348 G N 0.707 109.500 108.800 -0.011 0.000 2.576 348 G HA2 0.667 4.629 3.960 0.002 0.000 0.290 348 G HA3 0.667 4.629 3.960 0.002 0.000 0.290 348 G C -3.109 171.737 174.900 -0.090 0.000 1.442 348 G CA -1.172 43.905 45.100 -0.039 0.000 0.792 348 G HN 0.794 nan 8.290 nan 0.000 0.491 349 P HA 0.256 nan 4.420 nan 0.000 0.274 349 P C -1.082 175.938 177.300 -0.466 0.000 1.231 349 P CA -0.479 62.383 63.100 -0.395 0.000 0.790 349 P CB 1.211 32.516 31.700 -0.658 0.000 0.951 350 N N 1.566 119.987 118.700 -0.466 0.000 2.407 350 N HA 0.182 4.924 4.740 0.002 0.000 0.277 350 N C -0.705 174.590 175.510 -0.359 0.000 0.995 350 N CA -0.484 52.401 53.050 -0.274 0.000 0.903 350 N CB 0.486 38.900 38.487 -0.122 0.000 1.218 350 N HN 0.139 nan 8.380 nan 0.000 0.487 351 F N 1.555 121.525 119.950 0.034 0.000 2.664 351 F HA 0.226 4.754 4.527 0.002 0.000 0.301 351 F C 2.121 177.951 175.800 0.051 0.000 1.126 351 F CA -0.232 57.799 58.000 0.052 0.000 1.373 351 F CB 0.141 39.212 39.000 0.118 0.000 1.042 351 F HN 0.435 nan 8.300 nan 0.000 0.535 352 S N -0.541 115.178 115.700 0.031 0.000 2.387 352 S HA -0.246 4.225 4.470 0.002 0.000 0.230 352 S C 1.321 175.764 174.600 -0.263 0.000 1.035 352 S CA 1.580 59.696 58.200 -0.140 0.000 1.014 352 S CB -0.446 62.560 63.200 -0.323 0.000 0.836 352 S HN 0.571 nan 8.310 nan 0.000 0.466 353 H N -0.615 118.523 119.070 0.113 0.000 2.517 353 H HA 0.353 4.911 4.556 0.002 0.000 0.282 353 H C -0.064 175.280 175.328 0.026 0.000 1.023 353 H CA -0.577 55.512 56.048 0.068 0.000 1.169 353 H CB 0.097 29.878 29.762 0.031 0.000 1.454 353 H HN 0.164 nan 8.280 nan 0.000 0.556 354 L N 1.424 122.676 121.223 0.047 0.000 2.456 354 L HA 0.242 4.583 4.340 0.002 0.000 0.272 354 L C 0.928 177.596 176.870 -0.336 0.000 1.189 354 L CA 0.009 54.726 54.840 -0.205 0.000 0.846 354 L CB 0.670 42.518 42.059 -0.351 0.000 1.111 354 L HN 0.195 nan 8.230 nan 0.000 0.475 355 G N 4.973 113.612 108.800 -0.267 0.000 2.639 355 G HA2 0.294 4.255 3.960 0.002 0.000 0.312 355 G HA3 0.294 4.255 3.960 0.002 0.000 0.312 355 G C -0.584 174.198 174.900 -0.197 0.000 0.911 355 G CA -0.386 44.630 45.100 -0.140 0.000 1.410 355 G HN 0.426 nan 8.290 nan 0.000 0.469 356 F N 1.561 121.538 119.950 0.045 0.000 2.412 356 F HA 0.450 4.978 4.527 0.002 0.000 0.348 356 F C 1.330 177.151 175.800 0.035 0.000 1.102 356 F CA -0.234 57.792 58.000 0.042 0.000 1.196 356 F CB 1.320 40.345 39.000 0.042 0.000 1.144 356 F HN 0.449 nan 8.300 nan 0.000 0.541 357 G N 0.869 109.806 108.800 0.229 0.000 2.539 357 G HA2 0.393 4.354 3.960 0.002 0.000 0.258 357 G HA3 0.393 4.354 3.960 0.002 0.000 0.258 357 G C 0.752 175.730 174.900 0.129 0.000 1.202 357 G CA -0.184 44.992 45.100 0.127 0.000 0.851 357 G HN 0.918 nan 8.290 nan 0.000 0.556 358 A N 0.313 123.128 122.820 -0.008 0.000 1.978 358 A HA -0.068 4.253 4.320 0.002 0.000 0.220 358 A C 1.535 179.107 177.584 -0.021 0.000 1.170 358 A CA 1.352 53.321 52.037 -0.113 0.000 0.636 358 A CB -0.284 18.455 19.000 -0.436 0.000 0.810 358 A HN 0.625 nan 8.150 nan 0.000 0.448 359 H N -1.017 118.151 119.070 0.164 0.000 2.512 359 H HA 0.161 4.718 4.556 0.002 0.000 0.276 359 H C 0.307 175.708 175.328 0.122 0.000 1.126 359 H CA -0.343 55.763 56.048 0.095 0.000 1.060 359 H CB 0.020 29.807 29.762 0.041 0.000 1.646 359 H HN 0.383 nan 8.280 nan 0.000 0.571 360 D N 0.342 120.962 120.400 0.366 0.000 2.158 360 D HA -0.160 4.481 4.640 0.002 0.000 0.197 360 D C 1.649 178.179 176.300 0.382 0.000 0.995 360 D CA 1.458 55.669 54.000 0.351 0.000 0.846 360 D CB -0.038 40.991 40.800 0.382 0.000 0.941 360 D HN 0.767 nan 8.370 nan 0.000 0.456 361 H N -2.675 116.534 119.070 0.232 0.000 2.549 361 H HA 0.294 4.852 4.556 0.002 0.000 0.279 361 H C -0.369 175.158 175.328 0.332 0.000 1.018 361 H CA -0.425 55.825 56.048 0.337 0.000 1.175 361 H CB 0.325 30.109 29.762 0.037 0.000 1.485 361 H HN -0.203 nan 8.280 nan 0.000 0.543 362 D N 1.215 121.452 120.400 -0.273 0.000 2.458 362 D HA 0.086 4.727 4.640 0.002 0.000 0.258 362 D C 0.444 176.725 176.300 -0.032 0.000 1.134 362 D CA -0.617 53.256 54.000 -0.212 0.000 0.915 362 D CB 0.774 41.340 40.800 -0.390 0.000 1.028 362 D HN 0.210 nan 8.370 nan 0.000 0.508 363 L N 2.689 123.941 121.223 0.048 0.000 2.549 363 L HA -0.041 4.300 4.340 0.002 0.000 0.230 363 L C 1.884 178.822 176.870 0.112 0.000 1.162 363 L CA 0.655 55.524 54.840 0.047 0.000 0.834 363 L CB -0.287 41.807 42.059 0.057 0.000 0.947 363 L HN 0.424 nan 8.230 nan 0.000 0.452 364 L N -1.732 119.545 121.223 0.090 0.000 2.446 364 L HA 0.046 4.388 4.340 0.002 0.000 0.219 364 L C 1.667 178.561 176.870 0.039 0.000 1.116 364 L CA 1.297 56.194 54.840 0.094 0.000 0.844 364 L CB 0.015 42.106 42.059 0.054 0.000 0.970 364 L HN 0.192 nan 8.230 nan 0.000 0.457 365 L N -1.188 120.019 121.223 -0.026 0.000 2.948 365 L HA 0.160 4.502 4.340 0.002 0.000 0.259 365 L C 1.275 178.150 176.870 0.009 0.000 1.136 365 L CA 0.062 54.855 54.840 -0.077 0.000 0.959 365 L CB 0.006 41.846 42.059 -0.366 0.000 1.370 365 L HN 0.255 nan 8.230 nan 0.000 0.552 366 N N 0.447 119.182 118.700 0.059 0.000 2.521 366 N HA -0.079 4.662 4.740 0.002 0.000 0.188 366 N C 0.147 175.740 175.510 0.138 0.000 1.146 366 N CA 0.225 53.346 53.050 0.118 0.000 0.893 366 N CB 0.023 38.583 38.487 0.123 0.000 0.975 366 N HN 0.206 nan 8.380 nan 0.000 0.451 372 L N 1.872 123.126 121.223 0.053 0.000 2.325 372 L HA 0.590 4.931 4.340 0.002 0.000 0.279 372 L C -1.858 175.050 176.870 0.064 0.000 1.054 372 L CA -2.047 52.827 54.840 0.057 0.000 0.804 372 L CB 0.948 43.026 42.059 0.031 0.000 1.200 372 L HN 0.250 nan 8.230 nan 0.000 0.436 373 P HA 0.181 nan 4.420 nan 0.000 0.269 373 P C -0.431 176.856 177.300 -0.021 0.000 1.215 373 P CA 0.006 63.141 63.100 0.058 0.000 0.780 373 P CB 0.484 32.236 31.700 0.086 0.000 0.898 374 I N 1.174 121.708 120.570 -0.060 0.000 2.440 374 I HA 0.610 4.782 4.170 0.002 0.000 0.294 374 I C 1.023 177.060 176.117 -0.133 0.000 0.995 374 I CA 0.672 61.928 61.300 -0.073 0.000 1.306 374 I CB 0.782 38.748 38.000 -0.056 0.000 1.407 374 I HN 0.584 nan 8.210 nan 0.000 0.501 375 G N 4.372 113.103 108.800 -0.116 0.000 2.351 375 G HA2 -0.012 3.949 3.960 0.002 0.000 0.353 375 G HA3 -0.012 3.949 3.960 0.002 0.000 0.353 375 G C -1.399 173.434 174.900 -0.113 0.000 1.358 375 G CA -1.002 44.008 45.100 -0.150 0.000 0.995 375 G HN 0.545 nan 8.290 nan 0.000 0.611 376 E N 0.676 120.803 120.200 -0.121 0.000 2.217 376 E HA 0.328 4.680 4.350 0.002 0.000 0.279 376 E C 0.385 176.950 176.600 -0.058 0.000 1.068 376 E CA -0.154 56.197 56.400 -0.081 0.000 0.882 376 E CB 0.752 30.398 29.700 -0.090 0.000 1.039 376 E HN 0.388 nan 8.360 nan 0.000 0.418 377 R N 3.500 123.989 120.500 -0.020 0.000 2.370 377 R HA 0.308 4.649 4.340 0.002 0.000 0.309 377 R C 0.150 176.483 176.300 0.055 0.000 1.059 377 R CA 0.125 56.234 56.100 0.014 0.000 0.981 377 R CB -0.081 30.230 30.300 0.017 0.000 0.972 377 R HN 0.523 nan 8.270 nan 0.000 0.437 378 I N -0.972 119.653 120.570 0.092 0.000 2.994 378 I HA 0.529 4.701 4.170 0.002 0.000 0.306 378 I C -0.823 175.410 176.117 0.194 0.000 1.195 378 I CA -1.327 60.073 61.300 0.165 0.000 1.001 378 I CB 2.022 40.174 38.000 0.254 0.000 1.244 378 I HN 0.355 nan 8.210 nan 0.000 0.437 379 I N 3.924 124.622 120.570 0.214 0.000 2.377 379 I HA 0.452 4.624 4.170 0.002 0.000 0.293 379 I C -0.670 175.630 176.117 0.305 0.000 0.987 379 I CA -0.979 60.455 61.300 0.224 0.000 1.185 379 I CB 1.971 40.060 38.000 0.148 0.000 1.341 379 I HN 0.304 nan 8.210 nan 0.000 0.455 380 V N 6.238 126.378 119.914 0.377 0.000 2.334 380 V HA 0.766 4.887 4.120 0.002 0.000 0.281 380 V C 0.101 176.441 176.094 0.410 0.000 1.016 380 V CA -0.280 62.297 62.300 0.462 0.000 0.832 380 V CB 1.042 33.207 31.823 0.571 0.000 0.999 380 V HN 0.846 nan 8.190 nan 0.000 0.439 381 A N 3.703 126.640 122.820 0.196 0.000 2.479 381 A HA 1.087 5.408 4.320 0.002 0.000 0.296 381 A C 0.012 177.433 177.584 -0.272 0.000 1.121 381 A CA -0.095 51.849 52.037 -0.155 0.000 0.743 381 A CB 2.254 21.216 19.000 -0.064 0.000 1.323 381 A HN 1.461 nan 8.150 nan 0.000 0.415 382 G N -0.363 108.065 108.800 -0.621 0.000 2.317 382 G HA2 0.506 4.467 3.960 0.002 0.000 0.293 382 G HA3 0.506 4.467 3.960 0.002 0.000 0.293 382 G C -1.592 173.128 174.900 -0.301 0.000 1.287 382 G CA -0.770 44.159 45.100 -0.287 0.000 0.850 382 G HN 0.753 nan 8.290 nan 0.000 0.515 383 R N -1.049 119.344 120.500 -0.178 0.000 2.803 383 R HA 0.697 5.038 4.340 0.002 0.000 0.276 383 R C -1.193 175.048 176.300 -0.098 0.000 0.978 383 R CA -0.678 55.232 56.100 -0.318 0.000 0.939 383 R CB 2.341 32.291 30.300 -0.584 0.000 1.179 383 R HN 0.380 nan 8.270 nan 0.000 0.472 384 V N 4.807 124.680 119.914 -0.069 0.000 2.334 384 V HA 0.344 4.465 4.120 0.002 0.000 0.281 384 V C 0.029 176.090 176.094 -0.054 0.000 1.016 384 V CA -0.560 61.730 62.300 -0.017 0.000 0.832 384 V CB 1.169 33.024 31.823 0.054 0.000 0.999 384 V HN 0.576 nan 8.190 nan 0.000 0.439 385 V N 1.698 121.582 119.914 -0.050 0.000 3.113 385 V HA 0.860 4.982 4.120 0.002 0.000 0.316 385 V C -0.486 175.615 176.094 0.011 0.000 1.125 385 V CA -0.772 61.512 62.300 -0.027 0.000 1.026 385 V CB 2.253 34.049 31.823 -0.045 0.000 1.080 385 V HN 0.758 nan 8.190 nan 0.000 0.444 386 D N 0.258 120.685 120.400 0.046 0.000 2.529 386 D HA 0.269 4.910 4.640 0.002 0.000 0.273 386 D C 0.683 176.999 176.300 0.025 0.000 1.197 386 D CA -0.436 53.612 54.000 0.080 0.000 1.070 386 D CB 1.117 42.016 40.800 0.165 0.000 1.134 386 D HN 0.608 nan 8.370 nan 0.000 0.590 387 Q N -1.458 118.325 119.800 -0.029 0.000 2.437 387 Q HA -0.093 4.249 4.340 0.002 0.000 0.210 387 Q C 0.741 176.589 176.000 -0.254 0.000 0.972 387 Q CA 0.953 56.644 55.803 -0.188 0.000 0.903 387 Q CB -0.216 28.344 28.738 -0.296 0.000 0.967 387 Q HN 0.503 nan 8.270 nan 0.000 0.486 388 Y N -1.016 119.275 120.300 -0.015 0.000 2.466 388 Y HA 0.186 4.737 4.550 0.003 0.000 0.272 388 Y C 1.546 177.434 175.900 -0.020 0.000 1.169 388 Y CA 0.472 58.561 58.100 -0.018 0.000 1.285 388 Y CB 0.696 39.146 38.460 -0.016 0.000 1.078 388 Y HN 0.167 nan 8.280 nan 0.000 0.523 389 G N 0.647 109.497 108.800 0.084 0.000 2.141 389 G HA2 -0.317 3.644 3.960 0.002 0.000 0.242 389 G HA3 -0.317 3.644 3.960 0.002 0.000 0.242 389 G C 0.257 175.182 174.900 0.043 0.000 0.982 389 G CA 0.068 45.192 45.100 0.040 0.000 0.662 389 G HN 0.341 nan 8.290 nan 0.000 0.527 390 K N 1.203 121.647 120.400 0.073 0.000 2.276 390 K HA 0.519 4.840 4.320 0.002 0.000 0.283 390 K C -2.254 174.361 176.600 0.025 0.000 1.044 390 K CA -1.928 54.388 56.287 0.047 0.000 0.944 390 K CB 1.136 33.671 32.500 0.060 0.000 1.012 390 K HN 0.028 nan 8.250 nan 0.000 0.472 391 P HA -0.014 nan 4.420 nan 0.000 0.272 391 P C -1.117 176.187 177.300 0.007 0.000 1.223 391 P CA -0.398 62.686 63.100 -0.026 0.000 0.784 391 P CB 0.742 32.421 31.700 -0.035 0.000 0.923 392 V N 4.556 124.474 119.914 0.007 0.000 2.266 392 V HA 0.277 4.398 4.120 0.002 0.000 0.271 392 V C -1.940 174.177 176.094 0.037 0.000 1.032 392 V CA -1.724 60.599 62.300 0.040 0.000 0.806 392 V CB 0.928 32.784 31.823 0.056 0.000 1.052 392 V HN 0.571 nan 8.190 nan 0.000 0.449 393 P HA 0.284 nan 4.420 nan 0.000 0.279 393 P C -0.169 177.161 177.300 0.049 0.000 1.252 393 P CA -0.320 62.804 63.100 0.039 0.000 0.811 393 P CB 0.498 32.218 31.700 0.034 0.000 1.035 394 N N -2.501 116.227 118.700 0.048 0.000 2.714 394 N HA -0.156 4.585 4.740 0.002 0.000 0.252 394 N C -0.289 175.279 175.510 0.096 0.000 1.014 394 N CA 0.936 54.019 53.050 0.056 0.000 0.735 394 N CB -1.910 36.600 38.487 0.038 0.000 0.924 394 N HN 0.447 nan 8.380 nan 0.000 0.540 395 T N 0.025 114.639 114.554 0.101 0.000 2.925 395 T HA 0.591 4.942 4.350 0.002 0.000 0.285 395 T C -0.504 174.285 174.700 0.148 0.000 1.021 395 T CA -0.758 61.428 62.100 0.143 0.000 1.042 395 T CB 1.083 70.019 68.868 0.114 0.000 1.037 395 T HN 0.222 nan 8.240 nan 0.000 0.481 396 L N 4.975 126.318 121.223 0.199 0.000 2.276 396 L HA 0.630 4.971 4.340 0.002 0.000 0.286 396 L C -1.073 175.850 176.870 0.089 0.000 1.061 396 L CA -0.041 54.876 54.840 0.128 0.000 0.807 396 L CB 0.795 42.859 42.059 0.009 0.000 1.177 396 L HN 0.368 nan 8.230 nan 0.000 0.429 397 V N 5.083 125.050 119.914 0.088 0.000 2.444 397 V HA 0.519 4.641 4.120 0.002 0.000 0.294 397 V C -0.379 175.810 176.094 0.158 0.000 1.022 397 V CA -0.683 61.683 62.300 0.110 0.000 0.850 397 V CB 1.514 33.365 31.823 0.047 0.000 0.992 397 V HN 0.786 nan 8.190 nan 0.000 0.426 398 E N 4.721 124.958 120.200 0.061 0.000 2.256 398 E HA 0.849 5.201 4.350 0.002 0.000 0.267 398 E C -0.792 175.674 176.600 -0.224 0.000 0.892 398 E CA -0.886 55.520 56.400 0.011 0.000 0.775 398 E CB 2.515 32.258 29.700 0.071 0.000 1.207 398 E HN 0.738 nan 8.360 nan 0.000 0.420 399 M N 0.288 119.672 119.600 -0.361 0.000 2.484 399 M HA 0.750 5.231 4.480 0.002 0.000 0.289 399 M C -1.971 174.262 176.300 -0.112 0.000 1.206 399 M CA -0.656 54.267 55.300 -0.629 0.000 0.892 399 M CB 1.319 33.014 32.600 -1.508 0.000 1.712 399 M HN 0.597 nan 8.290 nan 0.000 0.462 400 W N 1.023 122.162 121.300 -0.268 0.000 3.213 400 W HA 0.844 5.505 4.660 0.003 0.000 0.318 400 W C -1.877 174.657 176.519 0.026 0.000 1.248 400 W CA -0.429 56.850 57.345 -0.110 0.000 1.187 400 W CB 0.868 30.285 29.460 -0.072 0.000 1.403 400 W HN 1.181 nan 8.180 nan 0.000 0.556 401 Q N 1.688 121.576 119.800 0.147 0.000 2.738 401 Q HA 0.796 5.138 4.340 0.002 0.000 0.301 401 Q C -1.328 174.551 176.000 -0.201 0.000 0.901 401 Q CA -1.236 54.552 55.803 -0.025 0.000 0.756 401 Q CB 1.488 30.167 28.738 -0.098 0.000 1.463 401 Q HN 0.921 nan 8.270 nan 0.000 0.432 402 A N 0.977 123.385 122.820 -0.688 0.000 2.246 402 A HA 0.601 4.922 4.320 0.002 0.000 0.291 402 A C -0.230 177.187 177.584 -0.279 0.000 1.103 402 A CA -0.108 51.443 52.037 -0.811 0.000 0.844 402 A CB 0.066 18.388 19.000 -1.131 0.000 1.136 402 A HN 0.817 nan 8.150 nan 0.000 0.500 403 N N -0.601 117.970 118.700 -0.216 0.000 2.366 403 N HA 0.362 5.103 4.740 0.002 0.000 0.277 403 N C 0.919 176.220 175.510 -0.348 0.000 1.275 403 N CA 0.244 53.061 53.050 -0.388 0.000 0.964 403 N CB 0.019 38.355 38.487 -0.252 0.000 1.167 403 N HN 0.637 nan 8.380 nan 0.000 0.568 404 A N -1.318 121.268 122.820 -0.390 0.000 2.076 404 A HA 0.004 4.326 4.320 0.002 0.000 0.220 404 A C 1.798 179.301 177.584 -0.135 0.000 1.160 404 A CA 1.755 53.632 52.037 -0.265 0.000 0.653 404 A CB -1.467 17.381 19.000 -0.253 0.000 0.801 404 A HN 0.829 nan 8.150 nan 0.000 0.455 405 G N -2.543 106.213 108.800 -0.073 0.000 3.088 405 G HA2 0.387 4.349 3.960 0.002 0.000 0.217 405 G HA3 0.387 4.349 3.960 0.002 0.000 0.217 405 G C 1.066 176.077 174.900 0.185 0.000 1.159 405 G CA 0.475 45.601 45.100 0.043 0.000 0.760 405 G HN 1.609 nan 8.290 nan 0.000 0.550 406 G N -0.420 108.441 108.800 0.101 0.000 2.132 406 G HA2 -0.241 3.721 3.960 0.002 0.000 0.234 406 G HA3 -0.241 3.721 3.960 0.002 0.000 0.234 406 G C 0.296 175.388 174.900 0.320 0.000 0.989 406 G CA 0.181 45.401 45.100 0.200 0.000 0.676 406 G HN 0.659 nan 8.290 nan 0.000 0.522 407 R N 0.029 120.636 120.500 0.178 0.000 2.265 407 R HA 0.674 5.015 4.340 0.002 0.000 0.319 407 R C -0.379 175.948 176.300 0.045 0.000 1.006 407 R CA -0.952 55.283 56.100 0.225 0.000 0.880 407 R CB 0.117 30.512 30.300 0.159 0.000 1.077 407 R HN 0.172 nan 8.270 nan 0.000 0.454 408 Y N 2.174 122.541 120.300 0.112 0.000 2.335 408 Y HA 0.362 4.914 4.550 0.002 0.000 0.323 408 Y C 0.897 176.851 175.900 0.091 0.000 1.224 408 Y CA -0.324 57.812 58.100 0.061 0.000 1.241 408 Y CB 1.211 39.661 38.460 -0.017 0.000 1.235 408 Y HN 0.380 nan 8.280 nan 0.000 0.492 409 R N 3.449 124.093 120.500 0.239 0.000 3.570 409 R HA 0.151 4.493 4.340 0.002 0.000 0.233 409 R C -1.399 175.001 176.300 0.168 0.000 1.492 409 R CA -0.002 56.173 56.100 0.125 0.000 1.504 409 R CB -0.496 29.789 30.300 -0.025 0.000 1.314 409 R HN 0.674 nan 8.270 nan 0.000 0.687 410 H N 1.594 120.716 119.070 0.085 0.000 2.974 410 H HA 0.152 4.709 4.556 0.002 0.000 0.366 410 H C 0.035 175.390 175.328 0.045 0.000 1.155 410 H CA -0.655 55.415 56.048 0.037 0.000 1.186 410 H CB 1.520 31.279 29.762 -0.006 0.000 1.799 410 H HN 0.287 nan 8.280 nan 0.000 0.541 411 K N 2.353 122.921 120.400 0.279 0.000 2.052 411 K HA -0.238 4.084 4.320 0.002 0.000 0.215 411 K C 1.085 177.834 176.600 0.249 0.000 1.053 411 K CA 2.305 58.724 56.287 0.220 0.000 0.934 411 K CB -0.123 32.455 32.500 0.129 0.000 0.717 411 K HN 0.546 nan 8.250 nan 0.000 0.450 412 N N 0.881 119.787 118.700 0.342 0.000 2.512 412 N HA -0.088 4.653 4.740 0.002 0.000 0.183 412 N C -0.029 175.524 175.510 0.072 0.000 1.073 412 N CA 0.019 53.135 53.050 0.109 0.000 0.911 412 N CB 0.018 38.497 38.487 -0.015 0.000 0.964 412 N HN 0.166 nan 8.380 nan 0.000 0.447 413 D N 0.969 121.439 120.400 0.117 0.000 2.336 413 D HA 0.080 4.721 4.640 0.002 0.000 0.249 413 D C 0.257 176.688 176.300 0.219 0.000 1.213 413 D CA -0.173 53.946 54.000 0.197 0.000 0.870 413 D CB 0.490 41.446 40.800 0.260 0.000 1.076 413 D HN -0.070 nan 8.370 nan 0.000 0.483 414 R N 3.424 124.054 120.500 0.218 0.000 2.507 414 R HA 0.045 4.386 4.340 0.002 0.000 0.298 414 R C -0.182 176.240 176.300 0.204 0.000 0.999 414 R CA -0.601 55.601 56.100 0.170 0.000 1.082 414 R CB -0.781 29.589 30.300 0.116 0.000 1.246 414 R HN 0.466 nan 8.270 nan 0.000 0.553 415 Y N 2.857 123.238 120.300 0.135 0.000 2.497 415 Y HA -0.062 4.490 4.550 0.002 0.000 0.334 415 Y C 1.737 177.685 175.900 0.080 0.000 1.199 415 Y CA -0.597 57.551 58.100 0.079 0.000 1.425 415 Y CB 0.872 39.388 38.460 0.092 0.000 1.291 415 Y HN 0.027 nan 8.280 nan 0.000 0.562 416 L N 3.164 124.154 121.223 -0.389 0.000 2.456 416 L HA 0.198 4.539 4.340 0.002 0.000 0.224 416 L C 0.671 177.264 176.870 -0.462 0.000 1.148 416 L CA 1.087 55.713 54.840 -0.357 0.000 0.825 416 L CB -1.786 40.154 42.059 -0.198 0.000 0.937 416 L HN 0.647 nan 8.230 nan 0.000 0.450 417 A N 2.584 124.904 122.820 -0.834 0.000 2.440 417 A HA 0.500 4.822 4.320 0.002 0.000 0.251 417 A C -2.038 175.446 177.584 -0.166 0.000 1.089 417 A CA -1.066 50.731 52.037 -0.400 0.000 0.779 417 A CB -0.553 18.268 19.000 -0.299 0.000 1.022 417 A HN 0.279 nan 8.150 nan 0.000 0.492 418 P HA 0.222 nan 4.420 nan 0.000 0.272 418 P C -0.392 176.906 177.300 -0.002 0.000 1.240 418 P CA -0.167 62.913 63.100 -0.033 0.000 0.791 418 P CB 0.597 32.282 31.700 -0.025 0.000 0.978 419 L N 1.090 122.325 121.223 0.021 0.000 2.439 419 L HA 0.243 4.584 4.340 0.002 0.000 0.261 419 L C 0.908 177.795 176.870 0.028 0.000 1.153 419 L CA -0.076 54.785 54.840 0.034 0.000 0.808 419 L CB 0.238 42.326 42.059 0.048 0.000 1.126 419 L HN 0.379 nan 8.230 nan 0.000 0.460 420 D N 2.586 123.005 120.400 0.032 0.000 2.381 420 D HA 0.221 4.862 4.640 0.002 0.000 0.235 420 D C -1.759 174.591 176.300 0.084 0.000 1.068 420 D CA -2.181 51.847 54.000 0.045 0.000 0.832 420 D CB 1.830 42.638 40.800 0.014 0.000 1.101 420 D HN 0.135 nan 8.370 nan 0.000 0.515 421 P HA -0.089 nan 4.420 nan 0.000 0.221 421 P C 0.081 177.587 177.300 0.343 0.000 1.145 421 P CA 0.898 64.126 63.100 0.214 0.000 0.795 421 P CB 0.286 32.074 31.700 0.148 0.000 0.775 422 N N -2.033 116.824 118.700 0.262 0.000 2.270 422 N HA 0.138 4.879 4.740 0.002 0.000 0.198 422 N C -0.490 175.231 175.510 0.351 0.000 1.117 422 N CA -0.235 53.015 53.050 0.334 0.000 0.845 422 N CB -0.042 38.566 38.487 0.201 0.000 0.980 422 N HN 0.071 nan 8.380 nan 0.000 0.486 423 F N -0.491 119.389 119.950 -0.117 0.000 2.529 423 F HA 0.578 5.107 4.527 0.002 0.000 0.320 423 F C 0.932 176.140 175.800 -0.985 0.000 1.118 423 F CA -0.908 56.879 58.000 -0.354 0.000 0.915 423 F CB 1.502 40.381 39.000 -0.202 0.000 1.161 423 F HN -0.104 nan 8.300 nan 0.000 0.445 424 G N 1.749 109.678 108.800 -1.451 0.000 2.729 424 G HA2 0.382 4.343 3.960 0.002 0.000 0.211 424 G HA3 0.382 4.343 3.960 0.002 0.000 0.211 424 G C 0.873 175.226 174.900 -0.911 0.000 1.182 424 G CA 0.232 44.614 45.100 -1.196 0.000 0.851 424 G HN 1.680 nan 8.290 nan 0.000 0.607 425 G N -1.310 106.788 108.800 -1.170 0.000 2.145 425 G HA2 0.013 3.974 3.960 0.002 0.000 0.176 425 G HA3 0.013 3.974 3.960 0.002 0.000 0.176 425 G C -0.298 174.477 174.900 -0.209 0.000 1.013 425 G CA -0.007 44.692 45.100 -0.669 0.000 0.689 425 G HN 1.075 nan 8.290 nan 0.000 0.506 426 V N -0.597 119.203 119.914 -0.189 0.000 2.789 426 V HA 0.979 5.100 4.120 0.002 0.000 0.311 426 V C 0.554 176.614 176.094 -0.057 0.000 1.073 426 V CA -0.025 62.237 62.300 -0.062 0.000 0.921 426 V CB 1.974 33.776 31.823 -0.035 0.000 1.009 426 V HN 1.230 nan 8.190 nan 0.000 0.426 427 G N 3.154 111.915 108.800 -0.065 0.000 2.704 427 G HA2 0.847 4.808 3.960 0.002 0.000 0.293 427 G HA3 0.847 4.808 3.960 0.002 0.000 0.293 427 G C -1.504 173.489 174.900 0.154 0.000 1.421 427 G CA -0.983 44.149 45.100 0.053 0.000 0.870 427 G HN 0.843 nan 8.290 nan 0.000 0.492 428 R N -1.549 119.214 120.500 0.439 0.000 2.668 428 R HA 0.793 5.134 4.340 0.002 0.000 0.272 428 R C -1.418 175.088 176.300 0.343 0.000 1.019 428 R CA -0.838 55.506 56.100 0.406 0.000 0.894 428 R CB 1.529 32.031 30.300 0.336 0.000 1.228 428 R HN 0.834 nan 8.270 nan 0.000 0.460 429 C N 2.568 121.931 119.300 0.106 0.000 2.891 429 C HA 0.605 5.067 4.460 0.002 0.000 0.342 429 C C -1.465 173.357 174.990 -0.280 0.000 1.126 429 C CA -0.755 58.101 59.018 -0.271 0.000 1.322 429 C CB 1.552 28.998 27.740 -0.489 0.000 1.763 429 C HN 0.925 nan 8.230 nan 0.000 0.491 430 L N 5.494 126.430 121.223 -0.478 0.000 2.275 430 L HA 0.626 4.967 4.340 0.002 0.000 0.288 430 L C 1.027 177.827 176.870 -0.116 0.000 1.046 430 L CA 0.585 55.280 54.840 -0.243 0.000 0.805 430 L CB 1.773 43.633 42.059 -0.331 0.000 1.193 430 L HN 0.952 nan 8.230 nan 0.000 0.426 431 T N 0.441 114.995 114.554 -0.000 0.000 2.855 431 T HA 0.251 4.602 4.350 0.002 0.000 0.314 431 T C 0.084 174.798 174.700 0.025 0.000 1.077 431 T CA -0.443 61.688 62.100 0.051 0.000 1.095 431 T CB 0.467 69.389 68.868 0.090 0.000 0.987 431 T HN 0.702 nan 8.240 nan 0.000 0.546 432 D N 0.707 121.137 120.400 0.049 0.000 2.478 432 D HA 0.244 4.886 4.640 0.002 0.000 0.274 432 D C 1.355 177.689 176.300 0.056 0.000 1.234 432 D CA -0.746 53.281 54.000 0.043 0.000 1.069 432 D CB -0.178 40.653 40.800 0.051 0.000 1.113 432 D HN 0.393 nan 8.370 nan 0.000 0.571 433 S N -1.219 114.514 115.700 0.054 0.000 2.440 433 S HA -0.137 4.334 4.470 0.002 0.000 0.238 433 S C 0.921 175.559 174.600 0.064 0.000 1.010 433 S CA 1.068 59.298 58.200 0.050 0.000 0.972 433 S CB -0.291 62.934 63.200 0.042 0.000 0.774 433 S HN 0.500 nan 8.310 nan 0.000 0.501 434 D N -0.022 120.445 120.400 0.113 0.000 2.340 434 D HA 0.237 4.878 4.640 0.002 0.000 0.217 434 D C 1.233 177.508 176.300 -0.041 0.000 1.081 434 D CA 0.460 54.535 54.000 0.126 0.000 0.842 434 D CB 0.474 41.475 40.800 0.335 0.000 0.934 434 D HN 0.483 nan 8.370 nan 0.000 0.511 435 G N 1.074 109.855 108.800 -0.031 0.000 2.143 435 G HA2 -0.293 3.669 3.960 0.002 0.000 0.249 435 G HA3 -0.293 3.669 3.960 0.002 0.000 0.249 435 G C -0.099 174.696 174.900 -0.175 0.000 0.981 435 G CA -0.166 44.871 45.100 -0.104 0.000 0.665 435 G HN 0.281 nan 8.290 nan 0.000 0.528 436 Y N 0.219 120.535 120.300 0.027 0.000 2.304 436 Y HA 0.591 5.142 4.550 0.002 0.000 0.328 436 Y C 0.671 176.578 175.900 0.010 0.000 1.123 436 Y CA -0.370 57.718 58.100 -0.020 0.000 1.218 436 Y CB 0.727 39.146 38.460 -0.068 0.000 1.207 436 Y HN 0.431 nan 8.280 nan 0.000 0.495 437 Y N -0.611 119.761 120.300 0.121 0.000 2.634 437 Y HA 0.850 5.401 4.550 0.002 0.000 0.340 437 Y C -0.919 174.955 175.900 -0.043 0.000 1.058 437 Y CA -1.578 56.499 58.100 -0.039 0.000 1.081 437 Y CB 1.747 40.175 38.460 -0.054 0.000 1.295 437 Y HN 0.452 nan 8.280 nan 0.000 0.487 438 S N 1.109 116.751 115.700 -0.097 0.000 2.535 438 S HA 0.779 5.251 4.470 0.002 0.000 0.272 438 S C -1.992 172.502 174.600 -0.176 0.000 1.149 438 S CA -0.708 57.444 58.200 -0.082 0.000 0.888 438 S CB 0.838 64.017 63.200 -0.035 0.000 1.110 438 S HN 0.635 nan 8.310 nan 0.000 0.463 439 F N 1.115 121.280 119.950 0.357 0.000 2.577 439 F HA 0.715 5.243 4.527 0.002 0.000 0.318 439 F C 0.398 176.320 175.800 0.203 0.000 1.065 439 F CA -0.810 57.362 58.000 0.288 0.000 0.929 439 F CB 2.017 41.170 39.000 0.254 0.000 1.237 439 F HN 0.661 nan 8.300 nan 0.000 0.468 440 R N 1.301 122.001 120.500 0.333 0.000 2.480 440 R HA 0.685 5.026 4.340 0.002 0.000 0.306 440 R C -1.102 175.316 176.300 0.198 0.000 0.958 440 R CA 0.023 56.244 56.100 0.201 0.000 0.861 440 R CB 1.969 32.331 30.300 0.102 0.000 1.171 440 R HN 0.919 nan 8.270 nan 0.000 0.445 441 T N 2.804 117.473 114.554 0.191 0.000 2.626 441 T HA 0.529 4.880 4.350 0.002 0.000 0.299 441 T C -1.488 173.277 174.700 0.107 0.000 1.181 441 T CA -0.563 61.654 62.100 0.195 0.000 1.053 441 T CB 0.786 69.782 68.868 0.213 0.000 1.566 441 T HN 0.507 nan 8.240 nan 0.000 0.486 442 I N 0.114 120.701 120.570 0.028 0.000 2.530 442 I HA 0.684 4.855 4.170 0.002 0.000 0.297 442 I C -0.272 175.724 176.117 -0.201 0.000 1.011 442 I CA -1.027 60.188 61.300 -0.140 0.000 1.107 442 I CB 1.481 39.310 38.000 -0.285 0.000 1.285 442 I HN 0.558 nan 8.210 nan 0.000 0.436 443 K N 6.312 126.568 120.400 -0.240 0.000 2.416 443 K HA 0.315 4.636 4.320 0.002 0.000 0.283 443 K C -2.247 174.119 176.600 -0.390 0.000 1.037 443 K CA -1.253 54.789 56.287 -0.408 0.000 0.995 443 K CB 0.477 32.660 32.500 -0.528 0.000 0.938 443 K HN 0.527 nan 8.250 nan 0.000 0.475 444 P HA 0.142 nan 4.420 nan 0.000 0.276 444 P C -0.412 176.737 177.300 -0.253 0.000 1.244 444 P CA -0.468 62.450 63.100 -0.304 0.000 0.801 444 P CB 1.110 32.640 31.700 -0.283 0.000 1.006 445 G N 0.998 109.702 108.800 -0.161 0.000 2.437 445 G HA2 0.543 4.504 3.960 0.002 0.000 0.319 445 G HA3 0.543 4.504 3.960 0.002 0.000 0.319 445 G C -2.588 172.343 174.900 0.051 0.000 1.158 445 G CA -1.657 43.412 45.100 -0.051 0.000 0.899 445 G HN 0.354 nan 8.290 nan 0.000 0.502 446 P HA 0.089 nan 4.420 nan 0.000 0.270 446 P C -1.484 176.047 177.300 0.385 0.000 1.223 446 P CA 0.026 63.290 63.100 0.272 0.000 0.785 446 P CB 0.653 32.510 31.700 0.261 0.000 0.923 447 Y N 2.578 123.014 120.300 0.226 0.000 2.373 447 Y HA 0.427 4.978 4.550 0.002 0.000 0.336 447 Y C -2.613 173.224 175.900 -0.104 0.000 0.979 447 Y CA -2.737 55.372 58.100 0.015 0.000 1.080 447 Y CB 2.054 40.575 38.460 0.102 0.000 1.190 447 Y HN 0.232 nan 8.280 nan 0.000 0.446 448 P HA 0.175 nan 4.420 nan 0.000 0.279 448 P C -1.201 175.621 177.300 -0.796 0.000 1.239 448 P CA 0.186 62.479 63.100 -1.346 0.000 0.789 448 P CB 0.836 31.320 31.700 -2.028 0.000 0.933 449 W N 2.079 122.984 121.300 -0.658 0.000 3.062 449 W HA 0.452 5.112 4.660 0.001 0.000 0.336 449 W C -0.845 175.538 176.519 -0.226 0.000 1.224 449 W CA -1.382 55.764 57.345 -0.333 0.000 1.159 449 W CB 0.520 29.956 29.460 -0.039 0.000 1.454 449 W HN 0.188 nan 8.180 nan 0.000 0.569 450 R N 2.705 123.114 120.500 -0.152 0.000 3.268 450 R HA 0.060 4.401 4.340 0.002 0.000 0.217 450 R C -0.063 175.999 176.300 -0.397 0.000 1.568 450 R CA 0.160 56.105 56.100 -0.257 0.000 1.322 450 R CB -0.173 30.064 30.300 -0.103 0.000 1.280 450 R HN 0.503 nan 8.270 nan 0.000 0.667 451 N N 0.306 118.565 118.700 -0.734 0.000 2.871 451 N HA 0.124 4.865 4.740 0.002 0.000 0.204 451 N C 0.606 175.859 175.510 -0.428 0.000 1.233 451 N CA 0.363 52.971 53.050 -0.737 0.000 1.124 451 N CB 0.211 37.850 38.487 -1.413 0.000 1.414 451 N HN 0.331 nan 8.380 nan 0.000 0.511 452 G N -0.392 108.148 108.800 -0.432 0.000 2.557 452 G HA2 0.335 4.296 3.960 0.002 0.000 0.292 452 G HA3 0.335 4.296 3.960 0.002 0.000 0.292 452 G C -1.823 172.937 174.900 -0.234 0.000 1.237 452 G CA -0.786 44.173 45.100 -0.235 0.000 0.978 452 G HN 0.277 nan 8.290 nan 0.000 0.498 453 P HA -0.025 nan 4.420 nan 0.000 0.222 453 P C 0.471 177.707 177.300 -0.106 0.000 1.147 453 P CA 1.078 64.108 63.100 -0.116 0.000 0.790 453 P CB 0.349 32.010 31.700 -0.065 0.000 0.780 454 N N -0.378 118.273 118.700 -0.081 0.000 2.687 454 N HA 0.083 4.824 4.740 0.002 0.000 0.275 454 N C -1.572 173.976 175.510 0.063 0.000 1.789 454 N CA -0.203 52.858 53.050 0.019 0.000 0.806 454 N CB -0.248 38.319 38.487 0.132 0.000 1.256 454 N HN -0.279 nan 8.380 nan 0.000 0.500 455 D N 0.413 120.717 120.400 -0.160 0.000 2.198 455 D HA 0.354 4.995 4.640 0.002 0.000 0.245 455 D C -0.729 175.549 176.300 -0.037 0.000 1.079 455 D CA 0.212 54.154 54.000 -0.097 0.000 0.854 455 D CB 0.650 41.168 40.800 -0.470 0.000 1.148 455 D HN 0.247 nan 8.370 nan 0.000 0.456 456 W N 2.447 123.889 121.300 0.237 0.000 2.619 456 W HA 0.335 4.996 4.660 0.002 0.000 0.327 456 W C 0.217 176.900 176.519 0.273 0.000 1.027 456 W CA -0.902 56.590 57.345 0.246 0.000 1.233 456 W CB 1.080 30.594 29.460 0.089 0.000 1.370 456 W HN -0.096 nan 8.180 nan 0.000 0.453 457 R N 3.053 123.784 120.500 0.386 0.000 2.491 457 R HA 0.293 4.635 4.340 0.002 0.000 0.283 457 R C -2.224 174.234 176.300 0.263 0.000 1.072 457 R CA -2.312 53.870 56.100 0.136 0.000 1.048 457 R CB -0.197 30.085 30.300 -0.030 0.000 0.983 457 R HN 0.115 nan 8.270 nan 0.000 0.450 458 P HA 0.040 nan 4.420 nan 0.000 0.272 458 P C -0.644 176.891 177.300 0.393 0.000 1.230 458 P CA -0.231 62.998 63.100 0.214 0.000 0.788 458 P CB 0.486 32.250 31.700 0.106 0.000 0.949 459 A N 2.643 125.638 122.820 0.291 0.000 2.540 459 A HA 0.339 4.660 4.320 0.002 0.000 0.239 459 A C 0.360 178.191 177.584 0.411 0.000 1.061 459 A CA 0.651 52.826 52.037 0.230 0.000 0.758 459 A CB -0.734 18.292 19.000 0.043 0.000 0.991 459 A HN 0.809 nan 8.150 nan 0.000 0.502 460 H N -0.585 118.549 119.070 0.107 0.000 3.003 460 H HA 0.634 5.191 4.556 0.002 0.000 0.327 460 H C -1.982 173.205 175.328 -0.235 0.000 1.353 460 H CA -1.138 54.808 56.048 -0.172 0.000 1.142 460 H CB 0.832 30.340 29.762 -0.423 0.000 1.864 460 H HN 0.455 nan 8.280 nan 0.000 0.529 461 I N 2.098 122.436 120.570 -0.387 0.000 2.498 461 I HA 0.188 4.360 4.170 0.002 0.000 0.290 461 I C -0.090 175.757 176.117 -0.449 0.000 1.032 461 I CA -0.657 60.433 61.300 -0.350 0.000 1.073 461 I CB 1.862 39.782 38.000 -0.134 0.000 1.251 461 I HN 0.435 nan 8.210 nan 0.000 0.426 462 H N 5.677 124.367 119.070 -0.632 0.000 2.683 462 H HA 0.338 4.896 4.556 0.003 0.000 0.339 462 H C -1.139 173.690 175.328 -0.833 0.000 1.081 462 H CA 0.424 55.882 56.048 -0.983 0.000 1.432 462 H CB 1.101 29.486 29.762 -2.295 0.000 1.462 462 H HN 0.276 nan 8.280 nan 0.000 0.557 463 F N -0.074 119.574 119.950 -0.505 0.000 2.563 463 F HA 0.461 4.990 4.527 0.003 0.000 0.316 463 F C 0.498 176.294 175.800 -0.007 0.000 1.076 463 F CA -0.673 57.204 58.000 -0.204 0.000 0.921 463 F CB 2.484 41.433 39.000 -0.085 0.000 1.209 463 F HN 0.559 nan 8.300 nan 0.000 0.462 464 G N 2.871 111.814 108.800 0.238 0.000 2.723 464 G HA2 0.677 4.638 3.960 0.002 0.000 0.295 464 G HA3 0.677 4.638 3.960 0.002 0.000 0.295 464 G C -1.923 173.086 174.900 0.182 0.000 1.464 464 G CA -0.495 44.751 45.100 0.243 0.000 1.012 464 G HN 0.392 nan 8.290 nan 0.000 0.522 465 I N 1.795 122.462 120.570 0.162 0.000 2.466 465 I HA 0.286 4.457 4.170 0.002 0.000 0.289 465 I C 1.246 177.433 176.117 0.115 0.000 1.026 465 I CA -0.695 60.685 61.300 0.132 0.000 1.078 465 I CB 2.105 40.181 38.000 0.126 0.000 1.249 465 I HN 0.532 nan 8.210 nan 0.000 0.429 466 S N 4.059 119.837 115.700 0.129 0.000 2.348 466 S HA 0.377 4.848 4.470 0.002 0.000 0.219 466 S C 1.165 175.830 174.600 0.108 0.000 1.033 466 S CA 0.509 58.804 58.200 0.158 0.000 0.974 466 S CB -0.671 62.710 63.200 0.301 0.000 0.868 466 S HN 1.491 nan 8.310 nan 0.000 0.459 467 G N 1.918 110.783 108.800 0.107 0.000 2.782 467 G HA2 -0.139 3.822 3.960 0.002 0.000 0.228 467 G HA3 -0.139 3.822 3.960 0.002 0.000 0.228 467 G C -2.106 172.835 174.900 0.068 0.000 1.372 467 G CA -0.231 44.912 45.100 0.070 0.000 0.862 467 G HN 0.379 nan 8.290 nan 0.000 0.547 468 P HA 0.155 nan 4.420 nan 0.000 0.241 468 P C 0.694 178.017 177.300 0.038 0.000 1.191 468 P CA 1.737 64.895 63.100 0.096 0.000 0.771 468 P CB 0.133 31.963 31.700 0.217 0.000 0.929 469 S N -0.950 114.689 115.700 -0.102 0.000 2.643 469 S HA 0.346 4.818 4.470 0.002 0.000 0.270 469 S C 0.806 175.307 174.600 -0.165 0.000 1.166 469 S CA -0.729 57.376 58.200 -0.159 0.000 0.815 469 S CB 0.219 63.231 63.200 -0.314 0.000 1.139 469 S HN -0.038 nan 8.310 nan 0.000 0.472 470 I N -1.230 119.268 120.570 -0.119 0.000 3.001 470 I HA 0.309 4.480 4.170 0.002 0.000 0.268 470 I C 1.979 178.023 176.117 -0.121 0.000 1.267 470 I CA 0.928 62.183 61.300 -0.076 0.000 1.472 470 I CB -0.527 37.453 38.000 -0.033 0.000 1.089 470 I HN 0.655 nan 8.210 nan 0.000 0.468 471 A N 1.758 124.437 122.820 -0.234 0.000 2.016 471 A HA -0.079 4.242 4.320 0.002 0.000 0.217 471 A C 2.405 179.824 177.584 -0.276 0.000 1.162 471 A CA 1.768 53.648 52.037 -0.261 0.000 0.662 471 A CB -0.953 17.839 19.000 -0.348 0.000 0.812 471 A HN 0.618 nan 8.150 nan 0.000 0.450 472 T N -2.390 111.960 114.554 -0.339 0.000 3.051 472 T HA 0.113 4.465 4.350 0.002 0.000 0.255 472 T C 0.921 175.582 174.700 -0.066 0.000 1.085 472 T CA 0.497 62.473 62.100 -0.206 0.000 1.109 472 T CB -0.394 68.346 68.868 -0.214 0.000 0.921 472 T HN 0.317 nan 8.240 nan 0.000 0.488 473 K N 1.673 122.044 120.400 -0.049 0.000 2.530 473 K HA 0.265 4.587 4.320 0.002 0.000 0.280 473 K C -0.805 175.814 176.600 0.032 0.000 1.004 473 K CA -0.147 56.150 56.287 0.017 0.000 1.071 473 K CB -0.106 32.413 32.500 0.033 0.000 0.876 473 K HN 0.388 nan 8.250 nan 0.000 0.487 474 L N 4.994 126.259 121.223 0.070 0.000 2.472 474 L HA 0.580 4.921 4.340 0.002 0.000 0.260 474 L C -1.583 175.364 176.870 0.128 0.000 0.963 474 L CA -0.545 54.349 54.840 0.090 0.000 0.829 474 L CB 1.690 43.813 42.059 0.106 0.000 1.348 474 L HN 0.795 nan 8.230 nan 0.000 0.408 475 I N 3.027 123.677 120.570 0.133 0.000 2.465 475 I HA 0.633 4.804 4.170 0.002 0.000 0.291 475 I C -0.275 175.927 176.117 0.141 0.000 1.014 475 I CA -0.228 61.176 61.300 0.174 0.000 1.093 475 I CB 2.198 40.328 38.000 0.216 0.000 1.267 475 I HN 0.670 nan 8.210 nan 0.000 0.431 476 T N 4.358 118.985 114.554 0.122 0.000 2.647 476 T HA 0.500 4.851 4.350 0.002 0.000 0.295 476 T C -1.824 172.821 174.700 -0.091 0.000 1.126 476 T CA -0.472 61.657 62.100 0.049 0.000 1.040 476 T CB 1.903 70.826 68.868 0.092 0.000 1.472 476 T HN 0.602 nan 8.240 nan 0.000 0.500 477 Q N 0.986 120.633 119.800 -0.255 0.000 2.359 477 Q HA 0.587 4.928 4.340 0.002 0.000 0.274 477 Q C -1.449 174.024 176.000 -0.877 0.000 1.074 477 Q CA -0.711 54.727 55.803 -0.608 0.000 0.810 477 Q CB 3.035 31.296 28.738 -0.796 0.000 1.342 477 Q HN 0.625 nan 8.270 nan 0.000 0.427 478 L N 2.050 122.624 121.223 -1.082 0.000 2.309 478 L HA 0.578 4.919 4.340 0.002 0.000 0.282 478 L C -1.639 174.460 176.870 -1.285 0.000 1.036 478 L CA -0.547 53.463 54.840 -1.384 0.000 0.806 478 L CB 0.667 41.736 42.059 -1.650 0.000 1.220 478 L HN 0.614 nan 8.230 nan 0.000 0.429 479 Y N 3.202 123.132 120.300 -0.616 0.000 2.567 479 Y HA 0.533 5.085 4.550 0.002 0.000 0.333 479 Y C -0.657 174.888 175.900 -0.592 0.000 1.106 479 Y CA -0.622 57.226 58.100 -0.420 0.000 1.157 479 Y CB 1.499 39.838 38.460 -0.202 0.000 1.277 479 Y HN 0.362 nan 8.280 nan 0.000 0.490 480 F N 0.266 120.201 119.950 -0.025 0.000 2.436 480 F HA 0.269 4.797 4.527 0.002 0.000 0.340 480 F C 0.422 176.234 175.800 0.021 0.000 1.113 480 F CA -1.228 56.698 58.000 -0.123 0.000 1.022 480 F CB 1.158 39.980 39.000 -0.298 0.000 1.128 480 F HN 0.439 nan 8.300 nan 0.000 0.466 481 E N 1.919 122.273 120.200 0.257 0.000 2.652 481 E HA 0.192 4.543 4.350 0.002 0.000 0.255 481 E C 1.201 177.914 176.600 0.189 0.000 0.952 481 E CA 1.147 57.680 56.400 0.223 0.000 0.947 481 E CB 0.142 30.012 29.700 0.283 0.000 0.912 481 E HN 0.946 nan 8.360 nan 0.000 0.489 482 G N 4.119 112.989 108.800 0.118 0.000 2.179 482 G HA2 -0.299 3.662 3.960 0.002 0.000 0.260 482 G HA3 -0.299 3.662 3.960 0.002 0.000 0.260 482 G C 0.068 175.006 174.900 0.063 0.000 0.977 482 G CA 0.191 45.340 45.100 0.081 0.000 0.641 482 G HN 0.738 nan 8.290 nan 0.000 0.533 483 D N 1.452 121.900 120.400 0.080 0.000 2.389 483 D HA 0.251 4.893 4.640 0.002 0.000 0.263 483 D C 0.079 176.391 176.300 0.020 0.000 1.255 483 D CA -1.211 52.824 54.000 0.057 0.000 0.914 483 D CB 1.151 42.012 40.800 0.101 0.000 1.116 483 D HN 0.227 nan 8.370 nan 0.000 0.502 484 P HA -0.111 nan 4.420 nan 0.000 0.225 484 P C 1.624 178.914 177.300 -0.017 0.000 1.148 484 P CA 0.630 63.723 63.100 -0.011 0.000 0.779 484 P CB 0.314 32.002 31.700 -0.020 0.000 0.780 485 L N -1.263 119.955 121.223 -0.008 0.000 2.313 485 L HA -0.035 4.306 4.340 0.002 0.000 0.214 485 L C 2.574 179.421 176.870 -0.037 0.000 1.119 485 L CA 0.487 55.328 54.840 0.003 0.000 0.809 485 L CB -0.640 41.448 42.059 0.047 0.000 0.933 485 L HN -0.130 nan 8.230 nan 0.000 0.449 486 I N 0.810 121.336 120.570 -0.074 0.000 2.087 486 I HA -0.266 3.905 4.170 0.002 0.000 0.240 486 I C -0.379 175.638 176.117 -0.166 0.000 1.054 486 I CA 1.747 62.939 61.300 -0.181 0.000 1.311 486 I CB -1.511 36.379 38.000 -0.183 0.000 1.024 486 I HN 0.244 nan 8.210 nan 0.000 0.402 487 P HA -0.080 nan 4.420 nan 0.000 0.230 487 P C 1.409 178.677 177.300 -0.055 0.000 1.158 487 P CA 1.337 64.390 63.100 -0.078 0.000 0.769 487 P CB -0.027 31.643 31.700 -0.051 0.000 0.807 488 M N -2.508 117.070 119.600 -0.037 0.000 2.465 488 M HA 0.079 4.561 4.480 0.002 0.000 0.249 488 M C 0.716 177.029 176.300 0.022 0.000 1.130 488 M CA -0.027 55.274 55.300 0.001 0.000 1.067 488 M CB -0.125 32.492 32.600 0.028 0.000 1.394 488 M HN -0.108 nan 8.290 nan 0.000 0.483 489 C N 3.410 122.701 119.300 -0.015 0.000 2.576 489 C HA 0.192 4.653 4.460 0.002 0.000 0.401 489 C C -1.111 173.879 174.990 -0.000 0.000 1.314 489 C CA -1.401 57.625 59.018 0.013 0.000 1.855 489 C CB 0.398 28.080 27.740 -0.096 0.000 2.537 489 C HN 0.246 nan 8.230 nan 0.000 0.578 490 P HA -0.046 nan 4.420 nan 0.000 0.221 490 P C 1.354 178.664 177.300 0.016 0.000 1.150 490 P CA 1.389 64.548 63.100 0.098 0.000 0.800 490 P CB 0.072 31.888 31.700 0.193 0.000 0.787 491 I N -1.400 119.098 120.570 -0.119 0.000 2.233 491 I HA -0.172 4.000 4.170 0.002 0.000 0.243 491 I C 2.188 178.188 176.117 -0.196 0.000 1.093 491 I CA 1.083 62.182 61.300 -0.335 0.000 1.380 491 I CB -0.657 36.996 38.000 -0.578 0.000 1.067 491 I HN -0.192 nan 8.210 nan 0.000 0.413 492 V N 1.149 120.931 119.914 -0.220 0.000 2.255 492 V HA -0.315 3.806 4.120 0.002 0.000 0.247 492 V C 2.159 178.163 176.094 -0.150 0.000 1.051 492 V CA 1.913 64.064 62.300 -0.249 0.000 1.018 492 V CB -0.690 30.886 31.823 -0.411 0.000 0.641 492 V HN 0.394 nan 8.190 nan 0.000 0.445 493 K N 0.960 121.294 120.400 -0.110 0.000 2.585 493 K HA -0.102 4.219 4.320 0.002 0.000 0.194 493 K C 2.045 178.627 176.600 -0.029 0.000 1.037 493 K CA 1.211 57.461 56.287 -0.063 0.000 0.964 493 K CB -0.304 32.175 32.500 -0.035 0.000 0.787 493 K HN 0.689 nan 8.250 nan 0.000 0.488 494 S N 0.548 116.235 115.700 -0.022 0.000 2.481 494 S HA -0.034 4.437 4.470 0.002 0.000 0.231 494 S C 0.864 175.461 174.600 -0.005 0.000 0.996 494 S CA 0.281 58.497 58.200 0.028 0.000 0.942 494 S CB -0.292 62.950 63.200 0.070 0.000 0.768 494 S HN 0.161 nan 8.310 nan 0.000 0.520 495 I N 2.094 122.630 120.570 -0.057 0.000 2.301 495 I HA 0.302 4.473 4.170 0.002 0.000 0.292 495 I C 1.454 177.502 176.117 -0.115 0.000 1.046 495 I CA -0.395 60.836 61.300 -0.114 0.000 1.282 495 I CB 1.132 39.023 38.000 -0.181 0.000 1.409 495 I HN 0.212 nan 8.210 nan 0.000 0.484 496 A N 5.524 128.288 122.820 -0.093 0.000 1.902 496 A HA -0.187 4.134 4.320 0.002 0.000 0.217 496 A C 1.167 178.696 177.584 -0.091 0.000 1.181 496 A CA 1.134 53.131 52.037 -0.067 0.000 0.623 496 A CB -0.443 18.541 19.000 -0.027 0.000 0.818 496 A HN 0.799 nan 8.150 nan 0.000 0.443 497 N N -0.193 118.416 118.700 -0.153 0.000 2.444 497 N HA 0.282 5.023 4.740 0.002 0.000 0.271 497 N C -2.128 173.262 175.510 -0.201 0.000 1.069 497 N CA -1.679 51.277 53.050 -0.157 0.000 0.965 497 N CB 1.376 39.758 38.487 -0.174 0.000 1.092 497 N HN -0.078 nan 8.380 nan 0.000 0.476 498 P HA -0.117 nan 4.420 nan 0.000 0.220 498 P C 0.207 177.447 177.300 -0.100 0.000 1.148 498 P CA 1.191 64.233 63.100 -0.096 0.000 0.803 498 P CB 0.268 31.939 31.700 -0.048 0.000 0.782 499 E N -0.395 119.757 120.200 -0.080 0.000 2.150 499 E HA -0.096 4.255 4.350 0.002 0.000 0.193 499 E C 2.106 178.629 176.600 -0.128 0.000 0.985 499 E CA 1.218 57.616 56.400 -0.003 0.000 0.814 499 E CB -0.611 29.192 29.700 0.172 0.000 0.752 499 E HN 0.167 nan 8.360 nan 0.000 0.466 500 A N 0.535 123.010 122.820 -0.575 0.000 1.929 500 A HA -0.102 4.219 4.320 0.002 0.000 0.216 500 A C 2.413 179.775 177.584 -0.371 0.000 1.176 500 A CA 0.859 52.337 52.037 -0.933 0.000 0.628 500 A CB -0.477 17.552 19.000 -1.617 0.000 0.816 500 A HN 0.127 nan 8.150 nan 0.000 0.444 501 V N 0.279 120.032 119.914 -0.268 0.000 2.332 501 V HA -0.289 3.832 4.120 0.002 0.000 0.248 501 V C 2.658 178.722 176.094 -0.051 0.000 1.055 501 V CA 2.024 64.238 62.300 -0.143 0.000 1.038 501 V CB -0.806 30.931 31.823 -0.144 0.000 0.651 501 V HN 0.547 nan 8.190 nan 0.000 0.450 502 Q N -0.224 119.555 119.800 -0.035 0.000 2.181 502 Q HA -0.247 4.094 4.340 0.002 0.000 0.205 502 Q C 2.242 178.282 176.000 0.067 0.000 0.980 502 Q CA 1.506 57.323 55.803 0.024 0.000 0.862 502 Q CB -0.359 28.398 28.738 0.033 0.000 0.905 502 Q HN 0.701 nan 8.270 nan 0.000 0.429 503 Q N -0.206 119.635 119.800 0.070 0.000 2.364 503 Q HA -0.013 4.328 4.340 0.002 0.000 0.207 503 Q C 1.612 177.712 176.000 0.166 0.000 0.970 503 Q CA 0.503 56.368 55.803 0.103 0.000 0.888 503 Q CB 0.184 29.002 28.738 0.132 0.000 0.951 503 Q HN 0.372 nan 8.270 nan 0.000 0.469 504 L N 0.244 121.572 121.223 0.174 0.000 2.607 504 L HA 0.223 4.564 4.340 0.002 0.000 0.228 504 L C 0.397 177.363 176.870 0.160 0.000 1.123 504 L CA -0.086 54.900 54.840 0.243 0.000 0.890 504 L CB 0.387 42.569 42.059 0.203 0.000 1.103 504 L HN 0.088 nan 8.230 nan 0.000 0.468 505 I N 0.867 121.534 120.570 0.161 0.000 2.312 505 I HA 0.295 4.466 4.170 0.002 0.000 0.290 505 I C 0.570 176.752 176.117 0.108 0.000 1.008 505 I CA -0.375 60.973 61.300 0.079 0.000 1.226 505 I CB 1.473 39.525 38.000 0.087 0.000 1.371 505 I HN -0.044 nan 8.210 nan 0.000 0.468 506 A N 7.908 130.710 122.820 -0.029 0.000 2.388 506 A HA 0.448 4.769 4.320 0.002 0.000 0.257 506 A C -0.133 177.615 177.584 0.274 0.000 1.095 506 A CA -0.540 51.572 52.037 0.125 0.000 0.791 506 A CB 0.372 19.306 19.000 -0.109 0.000 1.029 506 A HN 0.578 nan 8.150 nan 0.000 0.489 507 K N 2.033 122.596 120.400 0.272 0.000 2.156 507 K HA 0.325 4.646 4.320 0.002 0.000 0.271 507 K C -0.537 176.110 176.600 0.078 0.000 0.995 507 K CA -0.833 55.575 56.287 0.201 0.000 0.890 507 K CB 1.719 34.283 32.500 0.107 0.000 1.073 507 K HN 0.591 nan 8.250 nan 0.000 0.454 508 L N 2.322 123.486 121.223 -0.099 0.000 2.578 508 L HA -0.058 4.283 4.340 0.002 0.000 0.279 508 L C -0.148 176.567 176.870 -0.258 0.000 1.227 508 L CA 0.958 55.475 54.840 -0.537 0.000 0.900 508 L CB 0.001 41.886 42.059 -0.290 0.000 1.144 508 L HN 0.550 nan 8.230 nan 0.000 0.496 509 D N 4.968 125.200 120.400 -0.280 0.000 2.404 509 D HA 0.171 4.813 4.640 0.002 0.000 0.267 509 D C 0.773 177.009 176.300 -0.107 0.000 1.194 509 D CA -0.391 53.535 54.000 -0.122 0.000 0.910 509 D CB 0.689 41.454 40.800 -0.058 0.000 1.090 509 D HN 0.488 nan 8.370 nan 0.000 0.511 510 M N 1.310 120.856 119.600 -0.090 0.000 2.279 510 M HA -0.093 4.388 4.480 0.002 0.000 0.264 510 M C 1.225 177.499 176.300 -0.042 0.000 1.062 510 M CA 0.801 56.063 55.300 -0.064 0.000 1.099 510 M CB -0.649 31.921 32.600 -0.050 0.000 1.394 510 M HN 0.380 nan 8.290 nan 0.000 0.426 511 N N 0.436 119.113 118.700 -0.038 0.000 2.309 511 N HA -0.135 4.607 4.740 0.002 0.000 0.182 511 N C 1.168 176.661 175.510 -0.028 0.000 1.018 511 N CA 0.976 54.009 53.050 -0.029 0.000 0.876 511 N CB -0.353 38.119 38.487 -0.025 0.000 0.972 511 N HN 0.374 nan 8.380 nan 0.000 0.434 512 N N 0.357 119.040 118.700 -0.029 0.000 2.299 512 N HA 0.144 4.885 4.740 0.002 0.000 0.187 512 N C -0.256 175.249 175.510 -0.009 0.000 1.099 512 N CA -0.159 52.879 53.050 -0.020 0.000 0.867 512 N CB 0.291 38.769 38.487 -0.014 0.000 0.974 512 N HN 0.132 nan 8.380 nan 0.000 0.477 513 A N 0.289 123.100 122.820 -0.015 0.000 2.386 513 A HA 0.310 4.631 4.320 0.002 0.000 0.248 513 A C -0.151 177.433 177.584 -0.001 0.000 1.082 513 A CA -0.176 51.857 52.037 -0.006 0.000 0.789 513 A CB 0.123 19.111 19.000 -0.020 0.000 1.025 513 A HN 0.220 nan 8.150 nan 0.000 0.490 514 N N 2.127 120.832 118.700 0.008 0.000 2.485 514 N HA 0.395 5.136 4.740 0.002 0.000 0.243 514 N C -2.833 172.679 175.510 0.004 0.000 0.987 514 N CA -1.474 51.581 53.050 0.007 0.000 0.940 514 N CB 0.995 39.490 38.487 0.014 0.000 1.122 514 N HN 0.294 nan 8.380 nan 0.000 0.509 515 P HA -0.005 nan 4.420 nan 0.000 0.266 515 P C 0.545 177.845 177.300 0.001 0.000 1.193 515 P CA 0.155 63.255 63.100 -0.001 0.000 0.770 515 P CB 0.412 32.111 31.700 -0.003 0.000 0.836 516 M N -0.937 118.663 119.600 0.001 0.000 2.835 516 M HA -0.261 4.220 4.480 0.002 0.000 0.177 516 M C 0.336 176.638 176.300 0.004 0.000 0.640 516 M CA 1.477 56.777 55.300 0.001 0.000 0.635 516 M CB -2.241 30.360 32.600 0.001 0.000 2.307 516 M HN 0.506 nan 8.290 nan 0.000 0.400 517 D N -0.437 119.966 120.400 0.006 0.000 3.093 517 D HA 0.259 4.901 4.640 0.002 0.000 0.206 517 D C 0.165 176.474 176.300 0.014 0.000 1.512 517 D CA 1.552 55.558 54.000 0.010 0.000 1.420 517 D CB 0.746 41.553 40.800 0.012 0.000 1.166 517 D HN 0.580 nan 8.370 nan 0.000 0.285 518 C N 0.658 119.970 119.300 0.020 0.000 3.173 518 C HA 0.800 5.261 4.460 0.002 0.000 0.310 518 C C -0.058 174.952 174.990 0.033 0.000 1.306 518 C CA -1.254 57.783 59.018 0.032 0.000 1.426 518 C CB 0.320 28.087 27.740 0.046 0.000 1.800 518 C HN 0.346 nan 8.230 nan 0.000 0.470 519 L N 1.765 123.017 121.223 0.047 0.000 2.488 519 L HA 0.807 5.149 4.340 0.002 0.000 0.249 519 L C 0.684 177.593 176.870 0.065 0.000 1.151 519 L CA -0.069 54.791 54.840 0.033 0.000 0.806 519 L CB 1.044 43.123 42.059 0.032 0.000 1.261 519 L HN 1.096 nan 8.230 nan 0.000 0.484 520 A N -0.049 122.767 122.820 -0.006 0.000 2.515 520 A HA 0.732 5.053 4.320 0.002 0.000 0.298 520 A C -1.927 175.582 177.584 -0.124 0.000 1.059 520 A CA -0.347 51.718 52.037 0.046 0.000 0.698 520 A CB 1.220 20.241 19.000 0.036 0.000 1.289 520 A HN 0.477 nan 8.150 nan 0.000 0.404 521 Y N -0.059 120.328 120.300 0.145 0.000 2.462 521 Y HA 0.697 5.248 4.550 0.002 0.000 0.346 521 Y C 0.261 176.244 175.900 0.139 0.000 0.976 521 Y CA -0.421 57.773 58.100 0.156 0.000 1.044 521 Y CB 2.288 40.878 38.460 0.218 0.000 1.230 521 Y HN 0.791 nan 8.280 nan 0.000 0.455 522 R N 2.721 123.368 120.500 0.244 0.000 2.387 522 R HA 0.577 4.918 4.340 0.002 0.000 0.314 522 R C -2.289 174.176 176.300 0.275 0.000 0.958 522 R CA -0.462 55.752 56.100 0.188 0.000 0.846 522 R CB 0.532 30.893 30.300 0.101 0.000 1.147 522 R HN 0.543 nan 8.270 nan 0.000 0.447 523 F N 4.411 124.394 119.950 0.055 0.000 2.716 523 F HA 0.408 4.936 4.527 0.001 0.000 0.354 523 F C -1.379 174.456 175.800 0.059 0.000 1.168 523 F CA -1.016 56.992 58.000 0.013 0.000 1.045 523 F CB 1.206 40.162 39.000 -0.074 0.000 1.311 523 F HN 0.564 nan 8.300 nan 0.000 0.477 524 D N 6.365 126.531 120.400 -0.391 0.000 2.175 524 D HA 0.520 5.162 4.640 0.002 0.000 0.248 524 D C -0.191 175.760 176.300 -0.582 0.000 1.047 524 D CA 0.144 53.946 54.000 -0.330 0.000 0.883 524 D CB 2.357 43.052 40.800 -0.175 0.000 1.180 524 D HN 0.403 nan 8.370 nan 0.000 0.438 525 I N 0.745 121.102 120.570 -0.355 0.000 2.509 525 I HA 0.302 4.474 4.170 0.002 0.000 0.293 525 I C -0.587 175.446 176.117 -0.140 0.000 1.020 525 I CA -1.049 60.065 61.300 -0.311 0.000 1.088 525 I CB 2.311 40.175 38.000 -0.226 0.000 1.267 525 I HN -0.095 nan 8.210 nan 0.000 0.430 526 V N 6.587 126.445 119.914 -0.094 0.000 2.378 526 V HA 0.458 4.579 4.120 0.002 0.000 0.288 526 V C 0.060 176.158 176.094 0.005 0.000 1.016 526 V CA -0.497 61.778 62.300 -0.042 0.000 0.840 526 V CB 1.485 33.277 31.823 -0.051 0.000 0.994 526 V HN 0.479 nan 8.190 nan 0.000 0.431 527 L N 3.716 124.956 121.223 0.028 0.000 2.400 527 L HA 0.614 4.955 4.340 0.002 0.000 0.264 527 L C 0.743 177.661 176.870 0.079 0.000 1.061 527 L CA -1.027 53.849 54.840 0.061 0.000 0.799 527 L CB 0.841 42.940 42.059 0.067 0.000 1.240 527 L HN 0.499 nan 8.230 nan 0.000 0.461 528 R N 0.455 121.016 120.500 0.103 0.000 2.566 528 R HA 0.048 4.389 4.340 0.002 0.000 0.273 528 R C 0.281 176.722 176.300 0.235 0.000 0.981 528 R CA 0.080 56.267 56.100 0.145 0.000 1.091 528 R CB -0.005 30.399 30.300 0.172 0.000 0.924 528 R HN 0.818 nan 8.270 nan 0.000 0.411 529 G N 2.213 111.096 108.800 0.137 0.000 2.340 529 G HA2 -0.038 3.923 3.960 0.002 0.000 0.245 529 G HA3 -0.038 3.923 3.960 0.002 0.000 0.245 529 G C -0.478 174.657 174.900 0.391 0.000 1.294 529 G CA -0.310 44.916 45.100 0.211 0.000 0.896 529 G HN 0.575 nan 8.290 nan 0.000 0.522 530 Q N 1.227 121.221 119.800 0.322 0.000 2.256 530 Q HA 0.591 4.932 4.340 0.002 0.000 0.257 530 Q C 0.221 176.095 176.000 -0.210 0.000 0.936 530 Q CA -0.868 54.844 55.803 -0.151 0.000 0.903 530 Q CB 0.967 29.611 28.738 -0.157 0.000 1.263 530 Q HN 0.781 nan 8.270 nan 0.000 0.440 531 R N -0.093 120.197 120.500 -0.350 0.000 2.799 531 R HA 0.730 5.071 4.340 0.002 0.000 0.270 531 R C -1.363 174.745 176.300 -0.321 0.000 1.010 531 R CA -0.860 55.039 56.100 -0.334 0.000 0.916 531 R CB 0.650 30.791 30.300 -0.265 0.000 1.228 531 R HN 0.419 nan 8.270 nan 0.000 0.469 532 K N 0.445 120.685 120.400 -0.268 0.000 2.126 532 K HA 0.346 4.667 4.320 0.002 0.000 0.257 532 K C 0.257 176.696 176.600 -0.269 0.000 1.007 532 K CA -0.034 56.119 56.287 -0.223 0.000 0.928 532 K CB 0.316 32.717 32.500 -0.164 0.000 1.013 532 K HN 0.779 nan 8.250 nan 0.000 0.473 533 T N -0.433 113.991 114.554 -0.216 0.000 2.860 533 T HA 0.517 4.869 4.350 0.002 0.000 0.299 533 T C -0.011 174.579 174.700 -0.182 0.000 1.045 533 T CA 0.089 62.054 62.100 -0.225 0.000 1.071 533 T CB 0.183 68.979 68.868 -0.120 0.000 0.985 533 T HN 1.105 nan 8.240 nan 0.000 0.537 534 H N -1.475 117.571 119.070 -0.041 0.000 3.029 534 H HA 0.430 4.987 4.556 0.002 0.000 0.358 534 H C -0.448 174.915 175.328 0.059 0.000 1.129 534 H CA -2.555 53.425 56.048 -0.114 0.000 1.230 534 H CB -0.371 29.361 29.762 -0.050 0.000 1.827 534 H HN 0.585 nan 8.280 nan 0.000 0.530 535 F N -0.763 119.278 119.950 0.151 0.000 3.105 535 F HA -0.280 4.248 4.527 0.002 0.000 0.280 535 F C 0.710 176.555 175.800 0.075 0.000 0.894 535 F CA 1.275 59.322 58.000 0.078 0.000 0.992 535 F CB -1.597 37.426 39.000 0.039 0.000 1.047 535 F HN 0.709 nan 8.300 nan 0.000 0.607 536 E N 0.000 120.300 120.200 0.166 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.467 56.400 0.111 0.000 0.976 536 E CB 0.000 29.733 29.700 0.055 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440