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 3pcc_1_P DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.298 122.520 122.820 -0.003 0.000 2.366 302 A HA 0.638 4.959 4.320 0.001 0.000 0.249 302 A C 0.200 177.788 177.584 0.007 0.000 1.084 302 A CA 0.786 52.824 52.037 0.001 0.000 0.794 302 A CB -0.193 18.806 19.000 -0.002 0.000 1.034 302 A HN 0.963 nan 8.150 nan 0.000 0.491 303 Q N 0.174 119.981 119.800 0.012 0.000 2.397 303 Q HA 0.520 4.861 4.340 0.001 0.000 0.275 303 Q C -0.967 175.044 176.000 0.019 0.000 1.090 303 Q CA -0.265 55.544 55.803 0.011 0.000 0.809 303 Q CB 1.225 29.966 28.738 0.004 0.000 1.362 303 Q HN 0.878 nan 8.270 nan 0.000 0.431 304 D N 0.591 121.001 120.400 0.016 0.000 2.470 304 D HA 0.173 4.814 4.640 0.001 0.000 0.226 304 D C 0.343 176.642 176.300 -0.002 0.000 1.196 304 D CA 0.425 54.438 54.000 0.020 0.000 0.979 304 D CB 0.057 40.868 40.800 0.019 0.000 1.059 304 D HN 0.634 nan 8.370 nan 0.000 0.515 305 N N 0.233 118.928 118.700 -0.009 0.000 2.166 305 N HA 0.110 4.851 4.740 0.001 0.000 0.213 305 N C -0.560 174.898 175.510 -0.087 0.000 1.222 305 N CA -0.484 52.541 53.050 -0.043 0.000 0.900 305 N CB 0.865 39.331 38.487 -0.036 0.000 1.055 305 N HN -0.010 nan 8.380 nan 0.000 0.515 306 S N -0.113 115.531 115.700 -0.092 0.000 2.600 306 S HA 0.617 5.088 4.470 0.001 0.000 0.300 306 S C -0.871 173.577 174.600 -0.254 0.000 1.087 306 S CA -0.863 57.196 58.200 -0.235 0.000 0.965 306 S CB 1.874 64.869 63.200 -0.342 0.000 1.089 306 S HN 0.056 nan 8.310 nan 0.000 0.496 307 R N 0.675 120.926 120.500 -0.415 0.000 2.750 307 R HA 0.554 4.895 4.340 0.001 0.000 0.281 307 R C -1.726 174.276 176.300 -0.497 0.000 0.972 307 R CA -0.490 55.448 56.100 -0.269 0.000 0.912 307 R CB 1.102 31.304 30.300 -0.164 0.000 1.187 307 R HN 0.535 nan 8.270 nan 0.000 0.464 308 F N 0.497 120.465 119.950 0.030 0.000 2.469 308 F HA 0.322 4.850 4.527 0.001 0.000 0.332 308 F C 0.673 176.499 175.800 0.045 0.000 1.103 308 F CA -1.027 57.002 58.000 0.049 0.000 0.979 308 F CB 1.499 40.523 39.000 0.040 0.000 1.137 308 F HN 0.021 nan 8.300 nan 0.000 0.463 309 V N 4.881 124.897 119.914 0.171 0.000 2.720 309 V HA -0.106 4.015 4.120 0.001 0.000 0.307 309 V C 0.656 176.812 176.094 0.105 0.000 1.071 309 V CA -0.213 62.142 62.300 0.092 0.000 1.199 309 V CB -0.302 31.520 31.823 -0.002 0.000 0.900 309 V HN 0.342 nan 8.190 nan 0.000 0.494 310 I N 5.104 125.721 120.570 0.079 0.000 2.815 310 I HA 0.075 4.246 4.170 0.001 0.000 0.291 310 I C 1.107 177.268 176.117 0.074 0.000 1.209 310 I CA 0.392 61.738 61.300 0.076 0.000 1.431 310 I CB -0.336 37.700 38.000 0.060 0.000 1.351 310 I HN 0.640 nan 8.210 nan 0.000 0.585 311 R N 3.261 123.815 120.500 0.091 0.000 2.594 311 R HA 0.058 4.398 4.340 0.001 0.000 0.272 311 R C -0.191 176.195 176.300 0.144 0.000 1.074 311 R CA -0.424 55.756 56.100 0.135 0.000 1.105 311 R CB 0.427 30.802 30.300 0.125 0.000 1.008 311 R HN 0.460 nan 8.270 nan 0.000 0.472 312 D N 1.873 122.394 120.400 0.201 0.000 2.467 312 D HA 0.091 4.732 4.640 0.001 0.000 0.220 312 D C 0.399 176.884 176.300 0.308 0.000 1.103 312 D CA -0.212 53.896 54.000 0.181 0.000 0.886 312 D CB 0.588 41.438 40.800 0.084 0.000 1.025 312 D HN 0.327 nan 8.370 nan 0.000 0.514 313 R N 2.228 122.866 120.500 0.230 0.000 2.323 313 R HA 0.095 4.436 4.340 0.001 0.000 0.198 313 R C 0.944 177.356 176.300 0.187 0.000 0.988 313 R CA 0.220 56.451 56.100 0.218 0.000 1.041 313 R CB 0.316 30.696 30.300 0.134 0.000 0.926 313 R HN 0.319 nan 8.270 nan 0.000 0.476 314 N N -0.563 118.249 118.700 0.186 0.000 2.356 314 N HA -0.094 4.647 4.740 0.001 0.000 0.178 314 N C 0.869 176.502 175.510 0.205 0.000 1.075 314 N CA 0.401 53.545 53.050 0.157 0.000 0.889 314 N CB 0.228 38.790 38.487 0.124 0.000 0.999 314 N HN 0.392 nan 8.380 nan 0.000 0.464 315 W N 1.914 123.212 121.300 -0.003 0.000 2.488 315 W HA 0.006 4.666 4.660 -0.001 0.000 0.304 315 W C 0.496 176.944 176.519 -0.119 0.000 1.175 315 W CA 0.673 57.964 57.345 -0.089 0.000 1.365 315 W CB -0.144 29.215 29.460 -0.168 0.000 1.131 315 W HN -0.007 nan 8.180 nan 0.000 0.520 316 H N 1.384 120.553 119.070 0.165 0.000 2.745 316 H HA 0.083 4.640 4.556 0.002 0.000 0.373 316 H C -1.770 173.561 175.328 0.005 0.000 1.226 316 H CA -0.731 55.346 56.048 0.047 0.000 1.435 316 H CB -0.132 29.692 29.762 0.104 0.000 1.461 316 H HN -0.106 nan 8.280 nan 0.000 0.616 317 P HA 0.029 nan 4.420 nan 0.000 0.272 317 P C 0.102 177.461 177.300 0.097 0.000 1.223 317 P CA -0.369 62.774 63.100 0.071 0.000 0.784 317 P CB 1.054 32.794 31.700 0.067 0.000 0.923 318 K N 1.092 121.536 120.400 0.074 0.000 2.120 318 K HA 0.322 4.643 4.320 0.001 0.000 0.245 318 K C 1.509 178.151 176.600 0.069 0.000 1.024 318 K CA -0.369 55.960 56.287 0.070 0.000 0.906 318 K CB 0.139 32.673 32.500 0.056 0.000 1.051 318 K HN 0.437 nan 8.250 nan 0.000 0.491 319 A N 0.962 123.814 122.820 0.055 0.000 1.855 319 A HA -0.091 4.230 4.320 0.001 0.000 0.215 319 A C 0.761 178.368 177.584 0.038 0.000 1.191 319 A CA 1.012 53.076 52.037 0.045 0.000 0.613 319 A CB -0.246 18.772 19.000 0.029 0.000 0.829 319 A HN 0.428 nan 8.150 nan 0.000 0.442 320 L N 1.896 123.138 121.223 0.033 0.000 2.268 320 L HA 0.472 4.813 4.340 0.001 0.000 0.289 320 L C -0.238 176.657 176.870 0.041 0.000 1.064 320 L CA 0.672 55.527 54.840 0.025 0.000 0.824 320 L CB 0.808 42.876 42.059 0.015 0.000 1.202 320 L HN 0.248 nan 8.230 nan 0.000 0.433 321 T N 2.700 117.288 114.554 0.057 0.000 3.209 321 T HA 0.399 4.750 4.350 0.001 0.000 0.366 321 T C -2.019 172.735 174.700 0.090 0.000 1.293 321 T CA -1.419 60.730 62.100 0.082 0.000 1.417 321 T CB 0.885 69.829 68.868 0.126 0.000 1.013 321 T HN 0.398 nan 8.240 nan 0.000 0.572 322 P HA -0.116 nan 4.420 nan 0.000 0.218 322 P C 1.002 178.338 177.300 0.060 0.000 1.146 322 P CA 1.066 64.190 63.100 0.040 0.000 0.820 322 P CB 0.149 31.860 31.700 0.018 0.000 0.778 323 D N -2.225 118.224 120.400 0.082 0.000 2.219 323 D HA -0.144 4.497 4.640 0.001 0.000 0.205 323 D C 0.543 176.946 176.300 0.172 0.000 0.970 323 D CA 0.867 54.919 54.000 0.087 0.000 0.851 323 D CB -0.605 40.236 40.800 0.067 0.000 0.943 323 D HN 0.226 nan 8.370 nan 0.000 0.488 324 Y N 2.613 122.951 120.300 0.063 0.000 2.691 324 Y HA 0.153 4.704 4.550 0.001 0.000 0.338 324 Y C 1.102 177.053 175.900 0.085 0.000 1.148 324 Y CA -1.046 57.132 58.100 0.131 0.000 1.430 324 Y CB -0.429 38.119 38.460 0.147 0.000 1.303 324 Y HN -0.237 nan 8.280 nan 0.000 0.499 325 K N 1.321 121.798 120.400 0.128 0.000 2.077 325 K HA -0.228 4.093 4.320 0.001 0.000 0.213 325 K C 1.608 178.125 176.600 -0.138 0.000 1.051 325 K CA 2.391 58.666 56.287 -0.020 0.000 0.929 325 K CB -0.134 32.353 32.500 -0.020 0.000 0.715 325 K HN 0.511 nan 8.250 nan 0.000 0.451 326 T N 0.716 115.106 114.554 -0.273 0.000 2.962 326 T HA -0.110 4.241 4.350 0.001 0.000 0.270 326 T C 1.987 176.470 174.700 -0.362 0.000 1.088 326 T CA 1.458 63.372 62.100 -0.309 0.000 1.127 326 T CB -0.221 68.476 68.868 -0.285 0.000 0.883 326 T HN 0.426 nan 8.240 nan 0.000 0.493 327 S N 1.134 116.537 115.700 -0.495 0.000 2.447 327 S HA 0.002 4.472 4.470 0.001 0.000 0.233 327 S C 1.972 176.495 174.600 -0.130 0.000 1.006 327 S CA 0.378 58.410 58.200 -0.280 0.000 0.957 327 S CB -0.731 62.353 63.200 -0.193 0.000 0.773 327 S HN 0.517 nan 8.310 nan 0.000 0.507 328 I N 2.035 122.540 120.570 -0.110 0.000 2.127 328 I HA -0.163 4.008 4.170 0.001 0.000 0.241 328 I C 2.930 179.017 176.117 -0.050 0.000 1.075 328 I CA 1.554 62.819 61.300 -0.058 0.000 1.334 328 I CB -0.502 37.472 38.000 -0.045 0.000 1.040 328 I HN 0.475 nan 8.210 nan 0.000 0.405 329 A N 0.103 122.888 122.820 -0.059 0.000 2.178 329 A HA 0.076 4.397 4.320 0.001 0.000 0.211 329 A C 1.834 179.393 177.584 -0.042 0.000 1.157 329 A CA 0.354 52.364 52.037 -0.043 0.000 0.780 329 A CB -0.175 18.802 19.000 -0.039 0.000 0.828 329 A HN 0.332 nan 8.150 nan 0.000 0.476 330 R N 0.553 121.019 120.500 -0.057 0.000 2.633 330 R HA 0.171 4.512 4.340 0.001 0.000 0.348 330 R C -0.473 175.807 176.300 -0.033 0.000 1.100 330 R CA 0.410 56.482 56.100 -0.046 0.000 1.068 330 R CB 0.345 30.610 30.300 -0.059 0.000 1.351 330 R HN 0.466 nan 8.270 nan 0.000 0.575 331 S N 0.094 115.777 115.700 -0.027 0.000 2.500 331 S HA 0.600 5.071 4.470 0.001 0.000 0.301 331 S C -2.507 172.090 174.600 -0.006 0.000 1.092 331 S CA -1.691 56.502 58.200 -0.011 0.000 1.030 331 S CB 2.175 65.370 63.200 -0.009 0.000 1.031 331 S HN -0.129 nan 8.310 nan 0.000 0.483 332 P HA 0.377 nan 4.420 nan 0.000 0.270 332 P C 0.325 177.628 177.300 0.004 0.000 1.223 332 P CA -0.622 62.479 63.100 0.003 0.000 0.785 332 P CB 0.523 32.227 31.700 0.006 0.000 0.923 333 R N -0.456 120.046 120.500 0.003 0.000 2.279 333 R HA 0.134 4.474 4.340 0.001 0.000 0.195 333 R C 0.605 176.910 176.300 0.007 0.000 0.905 333 R CA 0.467 56.569 56.100 0.005 0.000 1.044 333 R CB 0.083 30.385 30.300 0.002 0.000 1.056 333 R HN 0.577 nan 8.270 nan 0.000 0.535 334 Q N 0.545 120.349 119.800 0.007 0.000 2.260 334 Q HA 0.439 4.779 4.340 0.001 0.000 0.238 334 Q C -0.154 175.853 176.000 0.012 0.000 0.948 334 Q CA -0.300 55.508 55.803 0.009 0.000 0.895 334 Q CB 0.956 29.699 28.738 0.008 0.000 1.218 334 Q HN 0.036 nan 8.270 nan 0.000 0.470 335 A N 1.593 124.420 122.820 0.013 0.000 2.425 335 A HA 0.317 4.638 4.320 0.001 0.000 0.242 335 A C 0.147 177.740 177.584 0.016 0.000 1.077 335 A CA -0.413 51.633 52.037 0.016 0.000 0.781 335 A CB 0.101 19.111 19.000 0.017 0.000 1.020 335 A HN 0.654 nan 8.150 nan 0.000 0.494 336 L N 1.381 122.615 121.223 0.018 0.000 2.439 336 L HA 0.204 4.545 4.340 0.001 0.000 0.269 336 L C -0.201 176.680 176.870 0.018 0.000 1.179 336 L CA -0.409 54.442 54.840 0.017 0.000 0.828 336 L CB 0.775 42.845 42.059 0.020 0.000 1.106 336 L HN 0.403 nan 8.230 nan 0.000 0.467 337 V N 2.100 122.024 119.914 0.016 0.000 2.383 337 V HA 0.145 4.266 4.120 0.001 0.000 0.275 337 V C 0.321 176.427 176.094 0.020 0.000 1.036 337 V CA -0.326 61.985 62.300 0.017 0.000 0.889 337 V CB 1.419 33.251 31.823 0.015 0.000 0.985 337 V HN 0.790 nan 8.190 nan 0.000 0.459 338 S N 6.556 122.269 115.700 0.022 0.000 2.548 338 S HA 0.646 5.117 4.470 0.001 0.000 0.277 338 S C -0.147 174.469 174.600 0.025 0.000 1.315 338 S CA -0.306 57.909 58.200 0.026 0.000 1.050 338 S CB 0.507 63.724 63.200 0.029 0.000 0.918 338 S HN 0.694 nan 8.310 nan 0.000 0.497 339 I N 0.322 120.909 120.570 0.027 0.000 2.769 339 I HA 0.669 4.840 4.170 0.001 0.000 0.298 339 I C -2.582 173.555 176.117 0.034 0.000 1.128 339 I CA -2.580 58.736 61.300 0.028 0.000 1.031 339 I CB 1.610 39.624 38.000 0.024 0.000 1.235 339 I HN 0.350 nan 8.210 nan 0.000 0.423 340 P HA 0.203 nan 4.420 nan 0.000 0.272 340 P C -1.168 176.159 177.300 0.044 0.000 1.230 340 P CA -0.161 62.963 63.100 0.040 0.000 0.788 340 P CB 0.613 32.334 31.700 0.036 0.000 0.949 341 Q N 0.485 120.318 119.800 0.055 0.000 2.304 341 Q HA 0.369 4.709 4.340 0.001 0.000 0.260 341 Q C 0.442 176.475 176.000 0.055 0.000 0.965 341 Q CA -0.131 55.714 55.803 0.069 0.000 0.898 341 Q CB 0.776 29.576 28.738 0.103 0.000 1.196 341 Q HN 0.617 nan 8.270 nan 0.000 0.402 342 S N 1.301 117.032 115.700 0.052 0.000 2.810 342 S HA 0.389 4.860 4.470 0.001 0.000 0.315 342 S C 0.710 175.338 174.600 0.047 0.000 1.138 342 S CA -0.901 57.324 58.200 0.041 0.000 0.889 342 S CB 0.573 63.791 63.200 0.030 0.000 1.236 342 S HN 0.765 nan 8.310 nan 0.000 0.548 343 I N 1.144 121.736 120.570 0.036 0.000 2.423 343 I HA -0.156 4.014 4.170 0.001 0.000 0.254 343 I C 2.029 178.165 176.117 0.032 0.000 1.151 343 I CA 1.406 62.727 61.300 0.036 0.000 1.421 343 I CB -0.361 37.653 38.000 0.023 0.000 1.079 343 I HN 0.730 nan 8.210 nan 0.000 0.431 344 S N 0.622 116.337 115.700 0.026 0.000 2.368 344 S HA -0.200 4.271 4.470 0.001 0.000 0.225 344 S C 1.680 176.290 174.600 0.016 0.000 1.030 344 S CA 1.778 59.989 58.200 0.018 0.000 0.999 344 S CB -0.160 63.049 63.200 0.015 0.000 0.844 344 S HN 0.529 nan 8.310 nan 0.000 0.459 345 E N 0.193 120.409 120.200 0.027 0.000 2.276 345 E HA 0.020 4.371 4.350 0.001 0.000 0.193 345 E C 2.089 178.703 176.600 0.022 0.000 0.983 345 E CA 1.052 57.463 56.400 0.018 0.000 0.861 345 E CB -0.219 29.500 29.700 0.031 0.000 0.817 345 E HN 0.616 nan 8.360 nan 0.000 0.485 346 T N -1.755 112.854 114.554 0.091 0.000 3.107 346 T HA 0.085 4.436 4.350 0.001 0.000 0.249 346 T C 0.774 175.570 174.700 0.160 0.000 1.096 346 T CA 0.259 62.486 62.100 0.212 0.000 1.012 346 T CB -0.375 68.678 68.868 0.309 0.000 0.977 346 T HN 0.119 nan 8.240 nan 0.000 0.527 347 T N -2.070 112.517 114.554 0.055 0.000 2.910 347 T HA 0.822 5.173 4.350 0.001 0.000 0.287 347 T C 0.017 174.707 174.700 -0.016 0.000 1.050 347 T CA -0.494 61.625 62.100 0.031 0.000 1.011 347 T CB 1.908 70.787 68.868 0.019 0.000 1.195 347 T HN 0.560 nan 8.240 nan 0.000 0.540 348 G N 0.265 109.047 108.800 -0.030 0.000 2.451 348 G HA2 0.612 4.573 3.960 0.001 0.000 0.292 348 G HA3 0.612 4.573 3.960 0.001 0.000 0.292 348 G C -3.142 171.690 174.900 -0.112 0.000 1.427 348 G CA -1.065 44.002 45.100 -0.055 0.000 0.792 348 G HN 0.792 nan 8.290 nan 0.000 0.498 349 P HA 0.238 nan 4.420 nan 0.000 0.271 349 P C -1.057 175.919 177.300 -0.539 0.000 1.218 349 P CA -0.378 62.452 63.100 -0.451 0.000 0.780 349 P CB 1.071 32.336 31.700 -0.726 0.000 0.901 350 N N 1.673 120.046 118.700 -0.545 0.000 2.443 350 N HA 0.180 4.921 4.740 0.001 0.000 0.269 350 N C -0.613 174.637 175.510 -0.433 0.000 0.985 350 N CA -0.490 52.351 53.050 -0.347 0.000 0.921 350 N CB 0.452 38.831 38.487 -0.180 0.000 1.195 350 N HN 0.133 nan 8.380 nan 0.000 0.492 351 F N 1.358 121.319 119.950 0.019 0.000 2.660 351 F HA 0.227 4.754 4.527 0.001 0.000 0.302 351 F C 2.109 177.944 175.800 0.060 0.000 1.103 351 F CA -0.245 57.787 58.000 0.052 0.000 1.340 351 F CB 0.159 39.234 39.000 0.126 0.000 1.048 351 F HN 0.424 nan 8.300 nan 0.000 0.551 352 S N -0.657 115.060 115.700 0.028 0.000 2.420 352 S HA -0.244 4.226 4.470 0.001 0.000 0.237 352 S C 1.216 175.757 174.600 -0.099 0.000 1.023 352 S CA 1.565 59.712 58.200 -0.088 0.000 0.991 352 S CB -0.565 62.419 63.200 -0.359 0.000 0.792 352 S HN 0.599 nan 8.310 nan 0.000 0.488 353 H N -0.856 118.294 119.070 0.132 0.000 2.520 353 H HA 0.360 4.917 4.556 0.002 0.000 0.284 353 H C -0.088 175.254 175.328 0.023 0.000 1.037 353 H CA -0.710 55.384 56.048 0.076 0.000 1.168 353 H CB 0.207 29.991 29.762 0.037 0.000 1.497 353 H HN 0.150 nan 8.280 nan 0.000 0.547 354 L N 1.550 122.807 121.223 0.056 0.000 2.426 354 L HA 0.263 4.604 4.340 0.001 0.000 0.271 354 L C 0.879 177.538 176.870 -0.352 0.000 1.169 354 L CA 0.011 54.720 54.840 -0.218 0.000 0.836 354 L CB 0.696 42.480 42.059 -0.458 0.000 1.112 354 L HN 0.183 nan 8.230 nan 0.000 0.465 355 G N 4.549 113.184 108.800 -0.277 0.000 2.546 355 G HA2 0.339 4.300 3.960 0.001 0.000 0.320 355 G HA3 0.339 4.300 3.960 0.001 0.000 0.320 355 G C -0.726 174.041 174.900 -0.222 0.000 0.984 355 G CA -0.364 44.648 45.100 -0.148 0.000 1.183 355 G HN 0.399 nan 8.290 nan 0.000 0.443 356 F N 1.788 121.758 119.950 0.034 0.000 2.412 356 F HA 0.453 4.981 4.527 0.001 0.000 0.348 356 F C 1.344 177.153 175.800 0.015 0.000 1.102 356 F CA -0.268 57.748 58.000 0.027 0.000 1.196 356 F CB 1.405 40.418 39.000 0.021 0.000 1.144 356 F HN 0.495 nan 8.300 nan 0.000 0.541 357 G N 1.036 109.946 108.800 0.182 0.000 2.636 357 G HA2 0.353 4.314 3.960 0.001 0.000 0.246 357 G HA3 0.353 4.314 3.960 0.001 0.000 0.246 357 G C 0.803 175.749 174.900 0.077 0.000 1.216 357 G CA -0.122 45.032 45.100 0.089 0.000 0.854 357 G HN 0.915 nan 8.290 nan 0.000 0.572 358 A N 0.120 122.895 122.820 -0.075 0.000 1.972 358 A HA -0.039 4.282 4.320 0.001 0.000 0.219 358 A C 1.458 178.943 177.584 -0.164 0.000 1.169 358 A CA 1.245 53.166 52.037 -0.194 0.000 0.635 358 A CB -0.270 18.484 19.000 -0.410 0.000 0.810 358 A HN 0.645 nan 8.150 nan 0.000 0.446 359 H N -0.937 118.248 119.070 0.193 0.000 2.475 359 H HA 0.164 4.720 4.556 0.001 0.000 0.276 359 H C 0.124 175.576 175.328 0.207 0.000 1.126 359 H CA -0.290 55.859 56.048 0.169 0.000 1.023 359 H CB 0.020 29.828 29.762 0.076 0.000 1.669 359 H HN 0.375 nan 8.280 nan 0.000 0.573 360 D N 0.378 121.000 120.400 0.369 0.000 2.182 360 D HA -0.142 4.499 4.640 0.001 0.000 0.201 360 D C 1.791 178.327 176.300 0.394 0.000 0.986 360 D CA 1.305 55.505 54.000 0.334 0.000 0.847 360 D CB -0.040 40.966 40.800 0.344 0.000 0.942 360 D HN 0.770 nan 8.370 nan 0.000 0.467 361 H N -2.438 116.771 119.070 0.232 0.000 2.529 361 H HA 0.250 4.807 4.556 0.001 0.000 0.277 361 H C -0.352 175.181 175.328 0.342 0.000 1.004 361 H CA -0.376 55.865 56.048 0.321 0.000 1.167 361 H CB 0.342 30.116 29.762 0.019 0.000 1.445 361 H HN -0.205 nan 8.280 nan 0.000 0.554 362 D N 1.087 121.383 120.400 -0.174 0.000 2.464 362 D HA 0.086 4.727 4.640 0.001 0.000 0.243 362 D C 0.317 176.631 176.300 0.023 0.000 1.104 362 D CA -0.660 53.251 54.000 -0.148 0.000 0.883 362 D CB 1.088 41.718 40.800 -0.284 0.000 1.050 362 D HN 0.221 nan 8.370 nan 0.000 0.524 363 L N 3.202 124.478 121.223 0.087 0.000 2.622 363 L HA 0.012 4.353 4.340 0.001 0.000 0.233 363 L C 1.849 178.817 176.870 0.164 0.000 1.156 363 L CA 0.506 55.400 54.840 0.091 0.000 0.866 363 L CB -0.198 41.928 42.059 0.112 0.000 0.980 363 L HN 0.437 nan 8.230 nan 0.000 0.448 364 L N -1.513 119.786 121.223 0.126 0.000 2.375 364 L HA 0.035 4.376 4.340 0.001 0.000 0.215 364 L C 1.711 178.617 176.870 0.060 0.000 1.108 364 L CA 1.425 56.336 54.840 0.118 0.000 0.830 364 L CB -0.093 42.003 42.059 0.062 0.000 0.959 364 L HN 0.195 nan 8.230 nan 0.000 0.457 365 L N -1.037 120.184 121.223 -0.004 0.000 2.781 365 L HA 0.182 4.522 4.340 0.001 0.000 0.245 365 L C 1.319 178.194 176.870 0.008 0.000 1.118 365 L CA 0.066 54.863 54.840 -0.072 0.000 0.918 365 L CB -0.161 41.692 42.059 -0.343 0.000 1.246 365 L HN 0.261 nan 8.230 nan 0.000 0.526 366 N N 0.282 119.028 118.700 0.077 0.000 2.461 366 N HA -0.071 4.669 4.740 0.001 0.000 0.188 366 N C 0.190 175.784 175.510 0.139 0.000 1.134 366 N CA 0.116 53.244 53.050 0.130 0.000 0.878 366 N CB 0.022 38.601 38.487 0.154 0.000 0.972 366 N HN 0.174 nan 8.380 nan 0.000 0.456 372 L N 1.373 122.625 121.223 0.049 0.000 2.334 372 L HA 0.700 5.041 4.340 0.001 0.000 0.275 372 L C -1.920 174.985 176.870 0.060 0.000 1.036 372 L CA -2.050 52.822 54.840 0.053 0.000 0.807 372 L CB 1.460 43.537 42.059 0.030 0.000 1.231 372 L HN 0.330 nan 8.230 nan 0.000 0.438 373 P HA 0.227 nan 4.420 nan 0.000 0.272 373 P C -0.649 176.631 177.300 -0.034 0.000 1.223 373 P CA -0.031 63.097 63.100 0.047 0.000 0.784 373 P CB 0.450 32.202 31.700 0.088 0.000 0.923 374 I N 1.368 121.896 120.570 -0.071 0.000 2.395 374 I HA 0.591 4.762 4.170 0.001 0.000 0.289 374 I C 1.041 177.071 176.117 -0.145 0.000 1.023 374 I CA 0.700 61.950 61.300 -0.084 0.000 1.350 374 I CB 0.546 38.507 38.000 -0.065 0.000 1.409 374 I HN 0.609 nan 8.210 nan 0.000 0.507 375 G N 4.697 113.424 108.800 -0.122 0.000 2.369 375 G HA2 -0.001 3.959 3.960 0.001 0.000 0.307 375 G HA3 -0.001 3.959 3.960 0.001 0.000 0.307 375 G C -1.395 173.438 174.900 -0.113 0.000 1.327 375 G CA -0.998 44.013 45.100 -0.149 0.000 0.963 375 G HN 0.538 nan 8.290 nan 0.000 0.590 376 E N 0.753 120.882 120.200 -0.118 0.000 2.217 376 E HA 0.306 4.657 4.350 0.001 0.000 0.279 376 E C 0.392 176.960 176.600 -0.053 0.000 1.068 376 E CA -0.097 56.258 56.400 -0.076 0.000 0.882 376 E CB 0.735 30.387 29.700 -0.081 0.000 1.039 376 E HN 0.374 nan 8.360 nan 0.000 0.418 377 R N 3.490 123.978 120.500 -0.019 0.000 2.401 377 R HA 0.331 4.672 4.340 0.001 0.000 0.299 377 R C 0.227 176.560 176.300 0.055 0.000 1.064 377 R CA 0.104 56.212 56.100 0.013 0.000 1.000 377 R CB 0.018 30.328 30.300 0.017 0.000 0.973 377 R HN 0.533 nan 8.270 nan 0.000 0.438 378 I N -0.964 119.661 120.570 0.091 0.000 2.894 378 I HA 0.516 4.687 4.170 0.001 0.000 0.302 378 I C -0.790 175.438 176.117 0.186 0.000 1.188 378 I CA -1.292 60.105 61.300 0.161 0.000 1.014 378 I CB 2.017 40.166 38.000 0.249 0.000 1.242 378 I HN 0.391 nan 8.210 nan 0.000 0.430 379 I N 3.974 124.665 120.570 0.201 0.000 2.392 379 I HA 0.464 4.635 4.170 0.001 0.000 0.295 379 I C -0.666 175.628 176.117 0.295 0.000 0.985 379 I CA -1.044 60.384 61.300 0.214 0.000 1.221 379 I CB 1.978 40.065 38.000 0.144 0.000 1.366 379 I HN 0.304 nan 8.210 nan 0.000 0.467 380 V N 5.945 126.075 119.914 0.361 0.000 2.350 380 V HA 0.762 4.883 4.120 0.001 0.000 0.285 380 V C 0.032 176.379 176.094 0.421 0.000 1.014 380 V CA -0.318 62.250 62.300 0.446 0.000 0.831 380 V CB 1.063 33.203 31.823 0.527 0.000 1.000 380 V HN 0.858 nan 8.190 nan 0.000 0.433 381 A N 3.536 126.474 122.820 0.197 0.000 2.527 381 A HA 1.089 5.410 4.320 0.001 0.000 0.293 381 A C -0.004 177.386 177.584 -0.322 0.000 1.117 381 A CA -0.088 51.839 52.037 -0.184 0.000 0.723 381 A CB 2.267 21.210 19.000 -0.095 0.000 1.313 381 A HN 1.457 nan 8.150 nan 0.000 0.411 382 G N -0.408 107.965 108.800 -0.711 0.000 2.325 382 G HA2 0.534 4.495 3.960 0.001 0.000 0.295 382 G HA3 0.534 4.495 3.960 0.001 0.000 0.295 382 G C -1.618 173.165 174.900 -0.195 0.000 1.274 382 G CA -0.671 44.253 45.100 -0.293 0.000 0.857 382 G HN 0.766 nan 8.290 nan 0.000 0.499 383 R N -0.837 119.626 120.500 -0.062 0.000 2.686 383 R HA 0.666 5.007 4.340 0.001 0.000 0.283 383 R C -1.372 174.908 176.300 -0.033 0.000 0.978 383 R CA -0.599 55.390 56.100 -0.186 0.000 0.897 383 R CB 2.396 32.448 30.300 -0.414 0.000 1.192 383 R HN 0.399 nan 8.270 nan 0.000 0.457 384 V N 4.994 124.897 119.914 -0.019 0.000 2.370 384 V HA 0.447 4.568 4.120 0.001 0.000 0.283 384 V C -0.066 176.005 176.094 -0.038 0.000 1.023 384 V CA -0.492 61.815 62.300 0.012 0.000 0.857 384 V CB 1.320 33.188 31.823 0.075 0.000 0.985 384 V HN 0.591 nan 8.190 nan 0.000 0.443 385 V N 1.459 121.354 119.914 -0.032 0.000 3.160 385 V HA 0.837 4.958 4.120 0.001 0.000 0.310 385 V C -0.776 175.325 176.094 0.011 0.000 1.181 385 V CA -0.914 61.374 62.300 -0.020 0.000 1.047 385 V CB 2.274 34.071 31.823 -0.043 0.000 1.068 385 V HN 0.766 nan 8.190 nan 0.000 0.441 386 D N 0.435 120.859 120.400 0.040 0.000 2.466 386 D HA 0.281 4.922 4.640 0.001 0.000 0.262 386 D C 0.770 177.069 176.300 -0.001 0.000 1.177 386 D CA -0.362 53.673 54.000 0.060 0.000 1.035 386 D CB 0.980 41.864 40.800 0.139 0.000 1.105 386 D HN 0.633 nan 8.370 nan 0.000 0.551 387 Q N -1.320 118.433 119.800 -0.078 0.000 2.291 387 Q HA -0.135 4.206 4.340 0.001 0.000 0.206 387 Q C 0.929 176.774 176.000 -0.258 0.000 0.976 387 Q CA 1.134 56.809 55.803 -0.212 0.000 0.875 387 Q CB -0.313 28.235 28.738 -0.316 0.000 0.927 387 Q HN 0.529 nan 8.270 nan 0.000 0.450 388 Y N -0.826 119.466 120.300 -0.014 0.000 2.490 388 Y HA 0.165 4.716 4.550 0.002 0.000 0.281 388 Y C 1.609 177.497 175.900 -0.019 0.000 1.174 388 Y CA 0.512 58.602 58.100 -0.018 0.000 1.295 388 Y CB 0.378 38.827 38.460 -0.018 0.000 1.062 388 Y HN 0.181 nan 8.280 nan 0.000 0.522 389 G N 0.451 109.298 108.800 0.077 0.000 2.143 389 G HA2 -0.310 3.651 3.960 0.001 0.000 0.249 389 G HA3 -0.310 3.651 3.960 0.001 0.000 0.249 389 G C 0.301 175.225 174.900 0.039 0.000 0.981 389 G CA 0.057 45.179 45.100 0.037 0.000 0.665 389 G HN 0.321 nan 8.290 nan 0.000 0.528 390 K N 1.354 121.795 120.400 0.069 0.000 2.276 390 K HA 0.448 4.769 4.320 0.001 0.000 0.283 390 K C -2.128 174.484 176.600 0.021 0.000 1.044 390 K CA -1.845 54.469 56.287 0.045 0.000 0.944 390 K CB 1.269 33.809 32.500 0.066 0.000 1.012 390 K HN 0.066 nan 8.250 nan 0.000 0.472 391 P HA 0.002 nan 4.420 nan 0.000 0.272 391 P C -0.831 176.469 177.300 -0.001 0.000 1.223 391 P CA -0.327 62.751 63.100 -0.038 0.000 0.784 391 P CB 0.660 32.320 31.700 -0.066 0.000 0.923 392 V N 4.099 124.012 119.914 -0.002 0.000 2.275 392 V HA 0.266 4.387 4.120 0.001 0.000 0.272 392 V C -1.929 174.183 176.094 0.030 0.000 1.028 392 V CA -1.810 60.511 62.300 0.034 0.000 0.810 392 V CB 0.839 32.694 31.823 0.054 0.000 1.043 392 V HN 0.561 nan 8.190 nan 0.000 0.453 393 P HA 0.260 nan 4.420 nan 0.000 0.281 393 P C -0.085 177.241 177.300 0.043 0.000 1.249 393 P CA -0.345 62.774 63.100 0.031 0.000 0.810 393 P CB 0.391 32.106 31.700 0.026 0.000 1.008 394 N N -2.066 116.658 118.700 0.041 0.000 2.699 394 N HA -0.166 4.575 4.740 0.001 0.000 0.256 394 N C -0.260 175.302 175.510 0.088 0.000 0.993 394 N CA 0.807 53.886 53.050 0.049 0.000 0.759 394 N CB -1.437 37.071 38.487 0.035 0.000 0.906 394 N HN 0.466 nan 8.380 nan 0.000 0.541 395 T N 0.149 114.761 114.554 0.097 0.000 2.925 395 T HA 0.561 4.911 4.350 0.001 0.000 0.285 395 T C -0.534 174.257 174.700 0.150 0.000 1.021 395 T CA -0.781 61.404 62.100 0.141 0.000 1.042 395 T CB 1.058 69.996 68.868 0.117 0.000 1.037 395 T HN 0.218 nan 8.240 nan 0.000 0.481 396 L N 5.348 126.694 121.223 0.206 0.000 2.290 396 L HA 0.607 4.948 4.340 0.001 0.000 0.284 396 L C -1.041 175.889 176.870 0.100 0.000 1.078 396 L CA 0.001 54.925 54.840 0.141 0.000 0.815 396 L CB 0.679 42.767 42.059 0.047 0.000 1.162 396 L HN 0.375 nan 8.230 nan 0.000 0.435 397 V N 5.303 125.273 119.914 0.093 0.000 2.378 397 V HA 0.511 4.631 4.120 0.001 0.000 0.288 397 V C -0.294 175.899 176.094 0.165 0.000 1.016 397 V CA -0.676 61.695 62.300 0.118 0.000 0.840 397 V CB 1.399 33.266 31.823 0.073 0.000 0.994 397 V HN 0.784 nan 8.190 nan 0.000 0.431 398 E N 4.867 125.113 120.200 0.077 0.000 2.256 398 E HA 0.845 5.196 4.350 0.001 0.000 0.267 398 E C -0.817 175.666 176.600 -0.195 0.000 0.892 398 E CA -0.878 55.539 56.400 0.027 0.000 0.775 398 E CB 2.529 32.280 29.700 0.085 0.000 1.207 398 E HN 0.742 nan 8.360 nan 0.000 0.420 399 M N 0.169 119.576 119.600 -0.322 0.000 2.531 399 M HA 0.748 5.228 4.480 0.001 0.000 0.286 399 M C -1.882 174.381 176.300 -0.062 0.000 1.232 399 M CA -0.718 54.258 55.300 -0.540 0.000 0.877 399 M CB 1.326 33.085 32.600 -1.401 0.000 1.726 399 M HN 0.589 nan 8.290 nan 0.000 0.463 400 W N 0.559 121.736 121.300 -0.205 0.000 3.167 400 W HA 0.855 5.516 4.660 0.002 0.000 0.324 400 W C -1.849 174.721 176.519 0.084 0.000 1.230 400 W CA -0.439 56.871 57.345 -0.058 0.000 1.184 400 W CB 0.927 30.377 29.460 -0.016 0.000 1.414 400 W HN 1.169 nan 8.180 nan 0.000 0.551 401 Q N 1.551 121.468 119.800 0.194 0.000 2.738 401 Q HA 0.772 5.113 4.340 0.001 0.000 0.301 401 Q C -1.244 174.680 176.000 -0.126 0.000 0.901 401 Q CA -1.205 54.627 55.803 0.049 0.000 0.756 401 Q CB 1.429 30.142 28.738 -0.043 0.000 1.463 401 Q HN 0.912 nan 8.270 nan 0.000 0.432 402 A N 1.012 123.473 122.820 -0.598 0.000 2.240 402 A HA 0.570 4.891 4.320 0.001 0.000 0.292 402 A C -0.150 177.302 177.584 -0.221 0.000 1.121 402 A CA 0.012 51.593 52.037 -0.761 0.000 0.851 402 A CB -0.028 18.387 19.000 -0.977 0.000 1.167 402 A HN 0.831 nan 8.150 nan 0.000 0.503 403 N N -1.106 117.476 118.700 -0.195 0.000 2.431 403 N HA 0.388 5.129 4.740 0.001 0.000 0.289 403 N C 0.870 176.196 175.510 -0.307 0.000 1.277 403 N CA 0.212 53.070 53.050 -0.319 0.000 0.972 403 N CB 0.092 38.462 38.487 -0.194 0.000 1.143 403 N HN 0.619 nan 8.380 nan 0.000 0.578 404 A N -1.321 121.293 122.820 -0.344 0.000 2.076 404 A HA 0.033 4.354 4.320 0.001 0.000 0.220 404 A C 1.744 179.256 177.584 -0.120 0.000 1.160 404 A CA 1.697 53.592 52.037 -0.236 0.000 0.653 404 A CB -1.430 17.430 19.000 -0.232 0.000 0.801 404 A HN 0.824 nan 8.150 nan 0.000 0.455 405 G N -2.543 106.213 108.800 -0.074 0.000 3.088 405 G HA2 0.391 4.351 3.960 0.001 0.000 0.217 405 G HA3 0.391 4.351 3.960 0.001 0.000 0.217 405 G C 1.067 176.067 174.900 0.168 0.000 1.159 405 G CA 0.469 45.587 45.100 0.030 0.000 0.760 405 G HN 1.582 nan 8.290 nan 0.000 0.550 406 G N -0.351 108.510 108.800 0.102 0.000 2.157 406 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 406 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 406 G C 0.392 175.340 174.900 0.079 0.000 0.979 406 G CA 0.257 45.486 45.100 0.216 0.000 0.650 406 G HN 0.711 nan 8.290 nan 0.000 0.529 407 R N 0.083 120.592 120.500 0.015 0.000 2.312 407 R HA 0.666 5.007 4.340 0.001 0.000 0.311 407 R C -0.522 175.709 176.300 -0.116 0.000 1.004 407 R CA -0.707 55.400 56.100 0.012 0.000 0.902 407 R CB 0.162 30.482 30.300 0.033 0.000 1.073 407 R HN 0.165 nan 8.270 nan 0.000 0.457 408 Y N 2.354 122.633 120.300 -0.036 0.000 2.352 408 Y HA 0.354 4.905 4.550 0.001 0.000 0.326 408 Y C 0.716 176.631 175.900 0.025 0.000 1.166 408 Y CA -0.475 57.618 58.100 -0.010 0.000 1.182 408 Y CB 1.371 39.803 38.460 -0.047 0.000 1.216 408 Y HN 0.413 nan 8.280 nan 0.000 0.474 409 R N 3.868 124.475 120.500 0.178 0.000 2.891 409 R HA 0.144 4.485 4.340 0.001 0.000 0.248 409 R C -1.383 175.003 176.300 0.143 0.000 1.439 409 R CA 0.089 56.240 56.100 0.085 0.000 1.288 409 R CB -0.509 29.756 30.300 -0.059 0.000 1.212 409 R HN 0.680 nan 8.270 nan 0.000 0.605 410 H N 1.828 120.927 119.070 0.048 0.000 3.086 410 H HA 0.115 4.672 4.556 0.001 0.000 0.353 410 H C -0.089 175.245 175.328 0.010 0.000 1.134 410 H CA -0.674 55.381 56.048 0.011 0.000 1.248 410 H CB 1.416 31.165 29.762 -0.022 0.000 1.878 410 H HN 0.171 nan 8.280 nan 0.000 0.527 411 K N 2.481 122.949 120.400 0.113 0.000 2.052 411 K HA -0.176 4.145 4.320 0.001 0.000 0.215 411 K C 1.286 178.031 176.600 0.243 0.000 1.053 411 K CA 2.091 58.453 56.287 0.125 0.000 0.934 411 K CB -0.474 32.023 32.500 -0.006 0.000 0.717 411 K HN 0.631 nan 8.250 nan 0.000 0.450 412 N N 0.544 119.521 118.700 0.462 0.000 2.550 412 N HA -0.095 4.645 4.740 0.001 0.000 0.186 412 N C -0.301 175.235 175.510 0.044 0.000 1.110 412 N CA 0.015 53.148 53.050 0.139 0.000 0.912 412 N CB 0.038 38.531 38.487 0.011 0.000 0.968 412 N HN 0.146 nan 8.380 nan 0.000 0.448 413 D N 0.640 121.088 120.400 0.080 0.000 2.380 413 D HA 0.141 4.781 4.640 0.001 0.000 0.230 413 D C 0.179 176.541 176.300 0.103 0.000 1.154 413 D CA -0.277 53.766 54.000 0.071 0.000 0.859 413 D CB 0.616 41.478 40.800 0.103 0.000 1.045 413 D HN -0.185 nan 8.370 nan 0.000 0.495 414 R N 2.516 123.078 120.500 0.103 0.000 2.507 414 R HA 0.119 4.459 4.340 0.001 0.000 0.298 414 R C -0.491 175.897 176.300 0.147 0.000 0.999 414 R CA -0.663 55.498 56.100 0.102 0.000 1.082 414 R CB -1.021 29.325 30.300 0.077 0.000 1.246 414 R HN 0.422 nan 8.270 nan 0.000 0.553 415 Y N 1.849 122.168 120.300 0.033 0.000 2.702 415 Y HA -0.108 4.443 4.550 0.001 0.000 0.336 415 Y C 1.576 177.500 175.900 0.040 0.000 1.235 415 Y CA -0.429 57.694 58.100 0.039 0.000 1.492 415 Y CB 0.722 39.210 38.460 0.047 0.000 1.308 415 Y HN 0.120 nan 8.280 nan 0.000 0.589 416 L N 3.946 125.005 121.223 -0.273 0.000 2.450 416 L HA 0.147 4.488 4.340 0.001 0.000 0.224 416 L C 0.624 177.231 176.870 -0.438 0.000 1.149 416 L CA 1.063 55.724 54.840 -0.298 0.000 0.816 416 L CB -1.150 40.828 42.059 -0.134 0.000 0.932 416 L HN 0.666 nan 8.230 nan 0.000 0.449 417 A N 2.332 124.665 122.820 -0.811 0.000 2.440 417 A HA 0.511 4.832 4.320 0.001 0.000 0.251 417 A C -2.128 175.328 177.584 -0.214 0.000 1.089 417 A CA -1.208 50.557 52.037 -0.453 0.000 0.779 417 A CB -0.433 18.303 19.000 -0.440 0.000 1.022 417 A HN 0.280 nan 8.150 nan 0.000 0.492 418 P HA 0.214 nan 4.420 nan 0.000 0.272 418 P C -0.386 176.888 177.300 -0.043 0.000 1.223 418 P CA -0.124 62.936 63.100 -0.067 0.000 0.784 418 P CB 0.619 32.290 31.700 -0.049 0.000 0.923 419 L N 1.555 122.768 121.223 -0.017 0.000 2.464 419 L HA 0.189 4.530 4.340 0.001 0.000 0.264 419 L C 1.075 177.944 176.870 -0.000 0.000 1.199 419 L CA 0.070 54.908 54.840 -0.004 0.000 0.818 419 L CB 0.112 42.177 42.059 0.011 0.000 1.102 419 L HN 0.382 nan 8.230 nan 0.000 0.473 420 D N 2.637 123.040 120.400 0.006 0.000 2.280 420 D HA 0.192 4.833 4.640 0.001 0.000 0.236 420 D C -1.701 174.635 176.300 0.062 0.000 1.082 420 D CA -2.006 52.009 54.000 0.026 0.000 0.834 420 D CB 1.841 42.652 40.800 0.018 0.000 1.100 420 D HN 0.184 nan 8.370 nan 0.000 0.486 421 P HA -0.076 nan 4.420 nan 0.000 0.222 421 P C 0.004 177.484 177.300 0.301 0.000 1.147 421 P CA 0.880 64.087 63.100 0.178 0.000 0.790 421 P CB 0.325 32.099 31.700 0.122 0.000 0.780 422 N N -1.968 116.881 118.700 0.247 0.000 2.214 422 N HA 0.174 4.915 4.740 0.001 0.000 0.214 422 N C -0.603 175.121 175.510 0.357 0.000 1.132 422 N CA -0.267 52.983 53.050 0.334 0.000 0.856 422 N CB 0.065 38.672 38.487 0.200 0.000 1.020 422 N HN 0.067 nan 8.380 nan 0.000 0.509 423 F N -0.652 119.223 119.950 -0.126 0.000 2.547 423 F HA 0.586 5.114 4.527 0.001 0.000 0.316 423 F C 0.890 176.118 175.800 -0.953 0.000 1.121 423 F CA -0.911 56.883 58.000 -0.343 0.000 0.911 423 F CB 1.517 40.407 39.000 -0.184 0.000 1.179 423 F HN -0.093 nan 8.300 nan 0.000 0.443 424 G N 1.696 109.630 108.800 -1.445 0.000 2.570 424 G HA2 0.368 4.329 3.960 0.001 0.000 0.209 424 G HA3 0.368 4.329 3.960 0.001 0.000 0.209 424 G C 0.970 175.369 174.900 -0.835 0.000 1.168 424 G CA 0.262 44.684 45.100 -1.131 0.000 0.831 424 G HN 1.761 nan 8.290 nan 0.000 0.564 425 G N -1.360 106.772 108.800 -1.114 0.000 2.131 425 G HA2 -0.066 3.895 3.960 0.001 0.000 0.201 425 G HA3 -0.066 3.895 3.960 0.001 0.000 0.201 425 G C -0.185 174.612 174.900 -0.171 0.000 1.000 425 G CA 0.070 44.828 45.100 -0.570 0.000 0.680 425 G HN 0.985 nan 8.290 nan 0.000 0.514 426 V N -0.407 119.409 119.914 -0.164 0.000 2.735 426 V HA 0.968 5.089 4.120 0.001 0.000 0.310 426 V C 0.627 176.701 176.094 -0.033 0.000 1.061 426 V CA 0.038 62.317 62.300 -0.035 0.000 0.913 426 V CB 1.931 33.752 31.823 -0.005 0.000 1.005 426 V HN 1.118 nan 8.190 nan 0.000 0.428 427 G N 3.061 111.833 108.800 -0.047 0.000 2.695 427 G HA2 0.869 4.830 3.960 0.001 0.000 0.290 427 G HA3 0.869 4.830 3.960 0.001 0.000 0.290 427 G C -1.413 173.598 174.900 0.184 0.000 1.410 427 G CA -0.962 44.184 45.100 0.076 0.000 0.844 427 G HN 0.894 nan 8.290 nan 0.000 0.478 428 R N -1.853 118.928 120.500 0.468 0.000 2.643 428 R HA 0.748 5.088 4.340 0.001 0.000 0.269 428 R C -1.648 174.856 176.300 0.340 0.000 1.037 428 R CA -0.847 55.502 56.100 0.416 0.000 0.894 428 R CB 1.406 31.892 30.300 0.309 0.000 1.238 428 R HN 0.974 nan 8.270 nan 0.000 0.459 429 C N 2.822 122.187 119.300 0.109 0.000 3.006 429 C HA 0.573 5.034 4.460 0.001 0.000 0.359 429 C C -1.539 173.294 174.990 -0.261 0.000 1.103 429 C CA -0.737 58.123 59.018 -0.263 0.000 1.286 429 C CB 1.625 29.042 27.740 -0.539 0.000 1.694 429 C HN 0.913 nan 8.230 nan 0.000 0.511 430 L N 5.392 126.340 121.223 -0.458 0.000 2.275 430 L HA 0.602 4.943 4.340 0.001 0.000 0.288 430 L C 1.060 177.852 176.870 -0.130 0.000 1.046 430 L CA 0.675 55.350 54.840 -0.276 0.000 0.805 430 L CB 1.725 43.530 42.059 -0.423 0.000 1.193 430 L HN 0.945 nan 8.230 nan 0.000 0.426 431 T N 0.450 114.997 114.554 -0.013 0.000 2.932 431 T HA 0.242 4.593 4.350 0.001 0.000 0.312 431 T C 0.131 174.844 174.700 0.021 0.000 1.071 431 T CA -0.584 61.543 62.100 0.045 0.000 1.128 431 T CB 0.418 69.335 68.868 0.083 0.000 0.984 431 T HN 0.678 nan 8.240 nan 0.000 0.549 432 D N 1.350 121.780 120.400 0.050 0.000 2.440 432 D HA 0.194 4.835 4.640 0.001 0.000 0.269 432 D C 1.346 177.678 176.300 0.054 0.000 1.249 432 D CA -0.733 53.296 54.000 0.048 0.000 1.055 432 D CB -0.191 40.652 40.800 0.072 0.000 1.104 432 D HN 0.402 nan 8.370 nan 0.000 0.561 433 S N -1.172 114.562 115.700 0.056 0.000 2.419 433 S HA -0.135 4.336 4.470 0.001 0.000 0.235 433 S C 1.037 175.667 174.600 0.051 0.000 1.019 433 S CA 1.077 59.305 58.200 0.048 0.000 0.982 433 S CB -0.267 62.962 63.200 0.048 0.000 0.789 433 S HN 0.495 nan 8.310 nan 0.000 0.490 434 D N -0.249 120.204 120.400 0.089 0.000 2.349 434 D HA 0.212 4.853 4.640 0.001 0.000 0.214 434 D C 1.319 177.533 176.300 -0.144 0.000 1.063 434 D CA 0.600 54.639 54.000 0.065 0.000 0.847 434 D CB 0.547 41.532 40.800 0.309 0.000 0.933 434 D HN 0.497 nan 8.370 nan 0.000 0.513 435 G N 0.857 109.599 108.800 -0.097 0.000 2.157 435 G HA2 -0.270 3.691 3.960 0.001 0.000 0.239 435 G HA3 -0.270 3.691 3.960 0.001 0.000 0.239 435 G C -0.069 174.717 174.900 -0.191 0.000 0.982 435 G CA -0.255 44.753 45.100 -0.154 0.000 0.650 435 G HN 0.250 nan 8.290 nan 0.000 0.527 436 Y N 0.216 120.539 120.300 0.038 0.000 2.309 436 Y HA 0.589 5.140 4.550 0.001 0.000 0.327 436 Y C 0.636 176.565 175.900 0.047 0.000 1.172 436 Y CA -0.186 57.916 58.100 0.004 0.000 1.280 436 Y CB 0.661 39.090 38.460 -0.051 0.000 1.234 436 Y HN 0.455 nan 8.280 nan 0.000 0.512 437 Y N -0.785 119.606 120.300 0.151 0.000 2.581 437 Y HA 0.838 5.389 4.550 0.001 0.000 0.345 437 Y C -0.994 174.910 175.900 0.005 0.000 1.036 437 Y CA -1.490 56.608 58.100 -0.003 0.000 1.042 437 Y CB 1.746 40.208 38.460 0.003 0.000 1.289 437 Y HN 0.513 nan 8.280 nan 0.000 0.471 438 S N 1.360 117.048 115.700 -0.021 0.000 2.547 438 S HA 0.815 5.286 4.470 0.001 0.000 0.270 438 S C -1.986 172.567 174.600 -0.078 0.000 1.150 438 S CA -0.716 57.487 58.200 0.004 0.000 0.850 438 S CB 1.380 64.589 63.200 0.015 0.000 1.118 438 S HN 0.654 nan 8.310 nan 0.000 0.461 439 F N 0.543 120.701 119.950 0.346 0.000 2.613 439 F HA 0.722 5.249 4.527 0.001 0.000 0.314 439 F C 0.219 176.127 175.800 0.180 0.000 1.075 439 F CA -0.719 57.443 58.000 0.269 0.000 0.945 439 F CB 2.175 41.324 39.000 0.250 0.000 1.310 439 F HN 0.711 nan 8.300 nan 0.000 0.467 440 R N 1.331 122.020 120.500 0.315 0.000 2.513 440 R HA 0.705 5.046 4.340 0.001 0.000 0.301 440 R C -1.172 175.243 176.300 0.192 0.000 0.968 440 R CA 0.008 56.223 56.100 0.191 0.000 0.872 440 R CB 2.039 32.391 30.300 0.088 0.000 1.177 440 R HN 0.903 nan 8.270 nan 0.000 0.444 441 T N 2.966 117.632 114.554 0.186 0.000 2.637 441 T HA 0.486 4.837 4.350 0.001 0.000 0.303 441 T C -1.332 173.429 174.700 0.101 0.000 1.288 441 T CA -0.605 61.610 62.100 0.191 0.000 1.040 441 T CB 0.801 69.793 68.868 0.208 0.000 1.644 441 T HN 0.563 nan 8.240 nan 0.000 0.480 442 I N -0.052 120.527 120.570 0.014 0.000 2.603 442 I HA 0.711 4.882 4.170 0.001 0.000 0.300 442 I C -0.293 175.721 176.117 -0.172 0.000 1.017 442 I CA -1.106 60.111 61.300 -0.139 0.000 1.098 442 I CB 1.607 39.417 38.000 -0.317 0.000 1.279 442 I HN 0.550 nan 8.210 nan 0.000 0.437 443 K N 5.802 126.076 120.400 -0.210 0.000 2.412 443 K HA 0.345 4.665 4.320 0.001 0.000 0.284 443 K C -2.289 174.105 176.600 -0.344 0.000 1.046 443 K CA -1.355 54.719 56.287 -0.355 0.000 0.999 443 K CB 0.486 32.697 32.500 -0.482 0.000 0.941 443 K HN 0.458 nan 8.250 nan 0.000 0.474 444 P HA 0.102 nan 4.420 nan 0.000 0.274 444 P C -0.348 176.830 177.300 -0.204 0.000 1.237 444 P CA -0.401 62.553 63.100 -0.243 0.000 0.793 444 P CB 0.990 32.573 31.700 -0.194 0.000 0.977 445 G N 1.485 110.218 108.800 -0.111 0.000 2.437 445 G HA2 0.543 4.504 3.960 0.001 0.000 0.319 445 G HA3 0.543 4.504 3.960 0.001 0.000 0.319 445 G C -2.569 172.400 174.900 0.114 0.000 1.158 445 G CA -1.535 43.561 45.100 -0.007 0.000 0.899 445 G HN 0.340 nan 8.290 nan 0.000 0.502 446 P HA 0.296 nan 4.420 nan 0.000 0.274 446 P C -1.392 176.129 177.300 0.368 0.000 1.256 446 P CA -0.041 63.170 63.100 0.186 0.000 0.795 446 P CB 0.605 32.420 31.700 0.192 0.000 1.038 447 Y N -3.863 116.598 120.300 0.268 0.000 2.558 447 Y HA 0.617 5.168 4.550 0.002 0.000 0.333 447 Y C -3.171 172.594 175.900 -0.226 0.000 1.125 447 Y CA -3.176 54.917 58.100 -0.011 0.000 1.039 447 Y CB 0.421 38.825 38.460 -0.094 0.000 1.331 447 Y HN 0.156 nan 8.280 nan 0.000 0.456 448 P HA 0.226 nan 4.420 nan 0.000 0.277 448 P C -1.137 176.074 177.300 -0.149 0.000 1.240 448 P CA 0.196 62.728 63.100 -0.947 0.000 0.798 448 P CB 1.033 31.838 31.700 -1.490 0.000 0.979 449 W N 1.148 122.221 121.300 -0.378 0.000 3.167 449 W HA 0.411 5.071 4.660 0.001 0.000 0.324 449 W C -1.011 175.428 176.519 -0.133 0.000 1.230 449 W CA -1.195 56.066 57.345 -0.139 0.000 1.184 449 W CB 0.514 29.967 29.460 -0.011 0.000 1.414 449 W HN 0.214 nan 8.180 nan 0.000 0.551 450 R N 2.978 123.422 120.500 -0.094 0.000 2.878 450 R HA 0.060 4.401 4.340 0.001 0.000 0.239 450 R C -0.015 176.062 176.300 -0.372 0.000 1.515 450 R CA 0.235 56.204 56.100 -0.218 0.000 1.210 450 R CB -0.077 30.174 30.300 -0.082 0.000 1.209 450 R HN 0.529 nan 8.270 nan 0.000 0.610 451 N N 0.850 119.120 118.700 -0.717 0.000 2.871 451 N HA 0.128 4.869 4.740 0.001 0.000 0.204 451 N C 0.575 175.837 175.510 -0.412 0.000 1.233 451 N CA 0.296 52.917 53.050 -0.714 0.000 1.124 451 N CB 0.195 37.790 38.487 -1.487 0.000 1.414 451 N HN 0.344 nan 8.380 nan 0.000 0.511 452 G N -0.433 108.115 108.800 -0.420 0.000 2.580 452 G HA2 0.320 4.280 3.960 0.001 0.000 0.278 452 G HA3 0.320 4.280 3.960 0.001 0.000 0.278 452 G C -1.830 172.935 174.900 -0.226 0.000 1.212 452 G CA -0.788 44.173 45.100 -0.232 0.000 0.939 452 G HN 0.333 nan 8.290 nan 0.000 0.513 453 P HA -0.015 nan 4.420 nan 0.000 0.225 453 P C 0.494 177.748 177.300 -0.077 0.000 1.148 453 P CA 1.060 64.102 63.100 -0.098 0.000 0.779 453 P CB 0.369 32.038 31.700 -0.051 0.000 0.780 454 N N -0.500 118.163 118.700 -0.062 0.000 2.636 454 N HA 0.062 4.802 4.740 0.001 0.000 0.287 454 N C -1.385 174.179 175.510 0.091 0.000 1.817 454 N CA -0.169 52.913 53.050 0.054 0.000 0.842 454 N CB -0.149 38.428 38.487 0.149 0.000 1.353 454 N HN -0.265 nan 8.380 nan 0.000 0.500 455 D N 0.196 120.500 120.400 -0.160 0.000 2.255 455 D HA 0.328 4.968 4.640 0.001 0.000 0.249 455 D C -0.553 175.681 176.300 -0.110 0.000 1.078 455 D CA 0.369 54.290 54.000 -0.132 0.000 0.896 455 D CB 0.702 41.224 40.800 -0.463 0.000 1.194 455 D HN 0.218 nan 8.370 nan 0.000 0.429 456 W N 1.779 123.177 121.300 0.163 0.000 2.830 456 W HA 0.281 4.942 4.660 0.001 0.000 0.335 456 W C 0.095 176.661 176.519 0.078 0.000 1.043 456 W CA -0.877 56.556 57.345 0.146 0.000 1.239 456 W CB 1.090 30.569 29.460 0.033 0.000 1.378 456 W HN -0.102 nan 8.180 nan 0.000 0.456 457 R N 2.845 123.338 120.500 -0.012 0.000 2.490 457 R HA 0.313 4.654 4.340 0.001 0.000 0.280 457 R C -2.223 174.042 176.300 -0.058 0.000 1.077 457 R CA -2.031 53.910 56.100 -0.265 0.000 1.065 457 R CB -0.132 29.717 30.300 -0.752 0.000 1.003 457 R HN 0.106 nan 8.270 nan 0.000 0.470 458 P HA 0.031 nan 4.420 nan 0.000 0.272 458 P C -0.597 176.859 177.300 0.261 0.000 1.230 458 P CA -0.224 62.937 63.100 0.101 0.000 0.788 458 P CB 0.445 32.181 31.700 0.061 0.000 0.949 459 A N 2.599 125.547 122.820 0.213 0.000 2.565 459 A HA 0.289 4.610 4.320 0.001 0.000 0.237 459 A C 0.380 178.194 177.584 0.383 0.000 1.053 459 A CA 0.640 52.793 52.037 0.193 0.000 0.755 459 A CB -0.769 18.246 19.000 0.026 0.000 0.980 459 A HN 0.793 nan 8.150 nan 0.000 0.506 460 H N -0.382 118.757 119.070 0.115 0.000 3.042 460 H HA 0.611 5.168 4.556 0.001 0.000 0.346 460 H C -1.876 173.330 175.328 -0.203 0.000 1.294 460 H CA -1.156 54.797 56.048 -0.159 0.000 1.141 460 H CB 0.877 30.377 29.762 -0.436 0.000 1.872 460 H HN 0.452 nan 8.280 nan 0.000 0.541 461 I N 2.573 122.950 120.570 -0.322 0.000 2.406 461 I HA 0.174 4.345 4.170 0.001 0.000 0.290 461 I C 0.080 175.970 176.117 -0.377 0.000 0.999 461 I CA -0.667 60.465 61.300 -0.279 0.000 1.124 461 I CB 1.457 39.401 38.000 -0.093 0.000 1.289 461 I HN 0.430 nan 8.210 nan 0.000 0.441 462 H N 5.913 124.675 119.070 -0.514 0.000 2.683 462 H HA 0.320 4.877 4.556 0.002 0.000 0.339 462 H C -1.096 173.836 175.328 -0.659 0.000 1.081 462 H CA 0.421 55.971 56.048 -0.830 0.000 1.432 462 H CB 1.085 29.625 29.762 -2.037 0.000 1.462 462 H HN 0.286 nan 8.280 nan 0.000 0.557 463 F N -0.137 119.548 119.950 -0.442 0.000 2.576 463 F HA 0.451 4.979 4.527 0.002 0.000 0.313 463 F C 0.511 176.315 175.800 0.008 0.000 1.078 463 F CA -0.720 57.168 58.000 -0.187 0.000 0.921 463 F CB 2.449 41.388 39.000 -0.102 0.000 1.232 463 F HN 0.559 nan 8.300 nan 0.000 0.459 464 G N 2.804 111.758 108.800 0.256 0.000 2.666 464 G HA2 0.693 4.653 3.960 0.001 0.000 0.303 464 G HA3 0.693 4.653 3.960 0.001 0.000 0.303 464 G C -1.879 173.137 174.900 0.193 0.000 1.412 464 G CA -0.497 44.748 45.100 0.242 0.000 0.979 464 G HN 0.379 nan 8.290 nan 0.000 0.507 465 I N 1.657 122.330 120.570 0.172 0.000 2.466 465 I HA 0.281 4.451 4.170 0.001 0.000 0.289 465 I C 1.266 177.458 176.117 0.125 0.000 1.026 465 I CA -0.630 60.757 61.300 0.146 0.000 1.078 465 I CB 2.178 40.265 38.000 0.144 0.000 1.249 465 I HN 0.560 nan 8.210 nan 0.000 0.429 466 S N 4.031 119.815 115.700 0.139 0.000 2.335 466 S HA 0.361 4.832 4.470 0.001 0.000 0.217 466 S C 1.161 175.827 174.600 0.111 0.000 1.032 466 S CA 0.476 58.775 58.200 0.165 0.000 0.985 466 S CB -0.807 62.578 63.200 0.308 0.000 0.896 466 S HN 1.473 nan 8.310 nan 0.000 0.445 467 G N 1.977 110.842 108.800 0.109 0.000 2.855 467 G HA2 -0.139 3.821 3.960 0.001 0.000 0.352 467 G HA3 -0.139 3.821 3.960 0.001 0.000 0.352 467 G C -1.827 173.108 174.900 0.058 0.000 1.415 467 G CA -0.252 44.892 45.100 0.074 0.000 0.871 467 G HN 0.378 nan 8.290 nan 0.000 0.543 468 P HA 0.075 nan 4.420 nan 0.000 0.225 468 P C 0.801 178.101 177.300 -0.000 0.000 1.148 468 P CA 1.977 65.119 63.100 0.070 0.000 0.779 468 P CB -0.012 31.798 31.700 0.184 0.000 0.780 469 S N -1.442 114.179 115.700 -0.132 0.000 2.615 469 S HA 0.341 4.812 4.470 0.001 0.000 0.269 469 S C 0.962 175.454 174.600 -0.180 0.000 1.161 469 S CA -0.713 57.380 58.200 -0.179 0.000 0.817 469 S CB 0.340 63.355 63.200 -0.308 0.000 1.131 469 S HN -0.012 nan 8.310 nan 0.000 0.467 470 I N -1.130 119.365 120.570 -0.124 0.000 2.567 470 I HA 0.138 4.309 4.170 0.001 0.000 0.257 470 I C 2.110 178.151 176.117 -0.127 0.000 1.184 470 I CA 1.387 62.638 61.300 -0.083 0.000 1.451 470 I CB -0.680 37.298 38.000 -0.037 0.000 1.089 470 I HN 0.679 nan 8.210 nan 0.000 0.441 471 A N 1.728 124.412 122.820 -0.227 0.000 2.015 471 A HA -0.130 4.191 4.320 0.001 0.000 0.219 471 A C 2.396 179.827 177.584 -0.256 0.000 1.163 471 A CA 2.047 53.937 52.037 -0.245 0.000 0.646 471 A CB -1.065 17.724 19.000 -0.353 0.000 0.806 471 A HN 0.668 nan 8.150 nan 0.000 0.448 472 T N -2.651 111.710 114.554 -0.321 0.000 3.037 472 T HA 0.150 4.501 4.350 0.001 0.000 0.251 472 T C 0.829 175.493 174.700 -0.060 0.000 1.079 472 T CA 0.427 62.415 62.100 -0.186 0.000 1.067 472 T CB -0.338 68.407 68.868 -0.206 0.000 0.948 472 T HN 0.334 nan 8.240 nan 0.000 0.496 473 K N 1.663 122.035 120.400 -0.047 0.000 2.524 473 K HA 0.325 4.646 4.320 0.001 0.000 0.279 473 K C -0.767 175.855 176.600 0.036 0.000 0.993 473 K CA -0.314 55.985 56.287 0.020 0.000 1.030 473 K CB 0.083 32.602 32.500 0.032 0.000 0.891 473 K HN 0.330 nan 8.250 nan 0.000 0.488 474 L N 4.953 126.221 121.223 0.075 0.000 2.466 474 L HA 0.575 4.916 4.340 0.001 0.000 0.258 474 L C -1.641 175.308 176.870 0.132 0.000 0.973 474 L CA -0.583 54.313 54.840 0.093 0.000 0.826 474 L CB 1.750 43.874 42.059 0.108 0.000 1.372 474 L HN 0.797 nan 8.230 nan 0.000 0.409 475 I N 3.133 123.786 120.570 0.137 0.000 2.465 475 I HA 0.640 4.811 4.170 0.001 0.000 0.291 475 I C -0.250 175.953 176.117 0.144 0.000 1.014 475 I CA -0.241 61.163 61.300 0.173 0.000 1.093 475 I CB 2.113 40.238 38.000 0.209 0.000 1.267 475 I HN 0.721 nan 8.210 nan 0.000 0.431 476 T N 4.570 119.200 114.554 0.127 0.000 2.645 476 T HA 0.467 4.818 4.350 0.001 0.000 0.300 476 T C -1.833 172.823 174.700 -0.073 0.000 1.210 476 T CA -0.462 61.671 62.100 0.056 0.000 1.034 476 T CB 1.955 70.878 68.868 0.092 0.000 1.537 476 T HN 0.604 nan 8.240 nan 0.000 0.492 477 Q N 1.076 120.741 119.800 -0.225 0.000 2.331 477 Q HA 0.552 4.893 4.340 0.001 0.000 0.272 477 Q C -1.419 174.081 176.000 -0.835 0.000 1.062 477 Q CA -0.690 54.780 55.803 -0.554 0.000 0.806 477 Q CB 3.001 31.319 28.738 -0.700 0.000 1.312 477 Q HN 0.627 nan 8.270 nan 0.000 0.431 478 L N 2.619 123.217 121.223 -1.042 0.000 2.289 478 L HA 0.533 4.874 4.340 0.001 0.000 0.285 478 L C -1.618 174.516 176.870 -1.227 0.000 1.049 478 L CA -0.511 53.552 54.840 -1.295 0.000 0.804 478 L CB 0.503 41.608 42.059 -1.590 0.000 1.195 478 L HN 0.622 nan 8.230 nan 0.000 0.428 479 Y N 3.450 123.404 120.300 -0.576 0.000 2.549 479 Y HA 0.509 5.060 4.550 0.002 0.000 0.339 479 Y C -0.597 174.963 175.900 -0.568 0.000 1.053 479 Y CA -0.611 57.244 58.100 -0.409 0.000 1.105 479 Y CB 1.549 39.893 38.460 -0.192 0.000 1.258 479 Y HN 0.354 nan 8.280 nan 0.000 0.478 480 F N 0.319 120.257 119.950 -0.020 0.000 2.420 480 F HA 0.272 4.799 4.527 0.001 0.000 0.342 480 F C 0.492 176.314 175.800 0.037 0.000 1.113 480 F CA -1.194 56.738 58.000 -0.112 0.000 1.059 480 F CB 1.090 39.920 39.000 -0.283 0.000 1.128 480 F HN 0.448 nan 8.300 nan 0.000 0.475 481 E N 1.707 122.076 120.200 0.282 0.000 2.652 481 E HA 0.184 4.534 4.350 0.001 0.000 0.255 481 E C 1.179 177.893 176.600 0.190 0.000 0.952 481 E CA 1.189 57.727 56.400 0.229 0.000 0.947 481 E CB 0.139 30.006 29.700 0.278 0.000 0.912 481 E HN 0.937 nan 8.360 nan 0.000 0.489 482 G N 4.024 112.895 108.800 0.118 0.000 2.179 482 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 482 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 482 G C 0.067 175.003 174.900 0.059 0.000 0.977 482 G CA 0.190 45.337 45.100 0.077 0.000 0.641 482 G HN 0.731 nan 8.290 nan 0.000 0.533 483 D N 1.358 121.804 120.400 0.077 0.000 2.434 483 D HA 0.259 4.899 4.640 0.001 0.000 0.252 483 D C -0.008 176.296 176.300 0.007 0.000 1.185 483 D CA -1.112 52.917 54.000 0.048 0.000 0.886 483 D CB 1.256 42.110 40.800 0.089 0.000 1.148 483 D HN 0.237 nan 8.370 nan 0.000 0.483 484 P HA -0.039 nan 4.420 nan 0.000 0.237 484 P C 1.575 178.851 177.300 -0.039 0.000 1.178 484 P CA 0.382 63.466 63.100 -0.027 0.000 0.766 484 P CB 0.379 32.061 31.700 -0.031 0.000 0.876 485 L N -0.936 120.265 121.223 -0.036 0.000 2.240 485 L HA -0.028 4.313 4.340 0.001 0.000 0.211 485 L C 2.580 179.403 176.870 -0.077 0.000 1.106 485 L CA 0.492 55.311 54.840 -0.036 0.000 0.793 485 L CB -0.627 41.431 42.059 -0.002 0.000 0.927 485 L HN -0.153 nan 8.230 nan 0.000 0.446 486 I N 0.738 121.240 120.570 -0.113 0.000 2.091 486 I HA -0.288 3.882 4.170 0.001 0.000 0.240 486 I C -0.363 175.639 176.117 -0.191 0.000 1.046 486 I CA 1.799 62.968 61.300 -0.217 0.000 1.306 486 I CB -1.664 36.208 38.000 -0.212 0.000 1.018 486 I HN 0.250 nan 8.210 nan 0.000 0.404 487 P HA -0.118 nan 4.420 nan 0.000 0.225 487 P C 1.401 178.656 177.300 -0.074 0.000 1.148 487 P CA 1.470 64.514 63.100 -0.094 0.000 0.779 487 P CB -0.129 31.533 31.700 -0.063 0.000 0.780 488 M N -2.577 116.987 119.600 -0.060 0.000 2.502 488 M HA 0.110 4.591 4.480 0.001 0.000 0.243 488 M C 0.680 176.973 176.300 -0.012 0.000 1.130 488 M CA 0.026 55.311 55.300 -0.025 0.000 1.055 488 M CB -0.470 32.131 32.600 0.002 0.000 1.457 488 M HN -0.126 nan 8.290 nan 0.000 0.488 489 C N 4.098 123.363 119.300 -0.059 0.000 2.482 489 C HA 0.262 4.722 4.460 0.001 0.000 0.378 489 C C -1.066 173.898 174.990 -0.044 0.000 1.284 489 C CA -1.454 57.537 59.018 -0.045 0.000 1.826 489 C CB 0.388 28.034 27.740 -0.156 0.000 2.473 489 C HN 0.256 nan 8.230 nan 0.000 0.562 490 P HA -0.081 nan 4.420 nan 0.000 0.220 490 P C 1.369 178.654 177.300 -0.025 0.000 1.148 490 P CA 1.468 64.603 63.100 0.058 0.000 0.803 490 P CB 0.066 31.854 31.700 0.148 0.000 0.782 491 I N -1.325 119.151 120.570 -0.157 0.000 2.193 491 I HA -0.168 4.003 4.170 0.001 0.000 0.240 491 I C 2.206 178.198 176.117 -0.209 0.000 1.084 491 I CA 1.126 62.223 61.300 -0.339 0.000 1.365 491 I CB -0.765 36.883 38.000 -0.587 0.000 1.064 491 I HN -0.203 nan 8.210 nan 0.000 0.410 492 V N 1.246 121.013 119.914 -0.244 0.000 2.324 492 V HA -0.310 3.811 4.120 0.001 0.000 0.250 492 V C 2.153 178.147 176.094 -0.166 0.000 1.060 492 V CA 1.904 64.047 62.300 -0.262 0.000 1.042 492 V CB -0.765 30.796 31.823 -0.438 0.000 0.650 492 V HN 0.413 nan 8.190 nan 0.000 0.450 493 K N 0.909 121.232 120.400 -0.129 0.000 2.574 493 K HA -0.067 4.253 4.320 0.001 0.000 0.193 493 K C 2.087 178.660 176.600 -0.044 0.000 1.035 493 K CA 1.131 57.370 56.287 -0.080 0.000 0.982 493 K CB -0.259 32.208 32.500 -0.055 0.000 0.795 493 K HN 0.682 nan 8.250 nan 0.000 0.491 494 S N 0.763 116.442 115.700 -0.035 0.000 2.447 494 S HA -0.056 4.414 4.470 0.001 0.000 0.233 494 S C 0.905 175.495 174.600 -0.016 0.000 1.006 494 S CA 0.377 58.585 58.200 0.014 0.000 0.957 494 S CB -0.397 62.839 63.200 0.058 0.000 0.773 494 S HN 0.166 nan 8.310 nan 0.000 0.507 495 I N 1.924 122.454 120.570 -0.068 0.000 2.337 495 I HA 0.302 4.473 4.170 0.001 0.000 0.291 495 I C 1.358 177.403 176.117 -0.120 0.000 1.046 495 I CA -0.323 60.904 61.300 -0.122 0.000 1.324 495 I CB 1.233 39.117 38.000 -0.193 0.000 1.409 495 I HN 0.211 nan 8.210 nan 0.000 0.494 496 A N 5.332 128.092 122.820 -0.100 0.000 2.016 496 A HA -0.091 4.230 4.320 0.001 0.000 0.217 496 A C 1.062 178.590 177.584 -0.092 0.000 1.162 496 A CA 0.710 52.705 52.037 -0.071 0.000 0.662 496 A CB -0.350 18.633 19.000 -0.028 0.000 0.812 496 A HN 0.817 nan 8.150 nan 0.000 0.450 497 N N 0.314 118.920 118.700 -0.156 0.000 2.426 497 N HA 0.242 4.983 4.740 0.001 0.000 0.257 497 N C -1.840 173.540 175.510 -0.217 0.000 1.002 497 N CA -1.939 51.015 53.050 -0.160 0.000 0.942 497 N CB 1.569 39.969 38.487 -0.144 0.000 1.112 497 N HN -0.034 nan 8.380 nan 0.000 0.499 498 P HA -0.169 nan 4.420 nan 0.000 0.217 498 P C 0.478 177.717 177.300 -0.102 0.000 1.148 498 P CA 1.277 64.316 63.100 -0.102 0.000 0.828 498 P CB 0.403 32.072 31.700 -0.051 0.000 0.783 499 E N 0.027 120.184 120.200 -0.071 0.000 2.106 499 E HA -0.085 4.266 4.350 0.001 0.000 0.192 499 E C 2.275 178.803 176.600 -0.120 0.000 0.984 499 E CA 1.417 57.826 56.400 0.016 0.000 0.806 499 E CB -1.043 28.790 29.700 0.222 0.000 0.750 499 E HN 0.175 nan 8.360 nan 0.000 0.458 500 A N 0.180 122.667 122.820 -0.556 0.000 1.902 500 A HA -0.153 4.168 4.320 0.001 0.000 0.217 500 A C 2.411 179.737 177.584 -0.431 0.000 1.181 500 A CA 1.408 52.834 52.037 -1.018 0.000 0.623 500 A CB -0.655 17.300 19.000 -1.742 0.000 0.818 500 A HN 0.157 nan 8.150 nan 0.000 0.443 501 V N 0.237 119.975 119.914 -0.293 0.000 2.407 501 V HA -0.276 3.845 4.120 0.001 0.000 0.248 501 V C 2.636 178.691 176.094 -0.065 0.000 1.055 501 V CA 1.955 64.159 62.300 -0.159 0.000 1.049 501 V CB -0.833 30.897 31.823 -0.155 0.000 0.662 501 V HN 0.550 nan 8.190 nan 0.000 0.455 502 Q N -0.204 119.568 119.800 -0.046 0.000 2.181 502 Q HA -0.260 4.081 4.340 0.001 0.000 0.205 502 Q C 2.239 178.269 176.000 0.050 0.000 0.980 502 Q CA 1.505 57.316 55.803 0.013 0.000 0.862 502 Q CB -0.379 28.373 28.738 0.025 0.000 0.905 502 Q HN 0.684 nan 8.270 nan 0.000 0.429 503 Q N -0.072 119.756 119.800 0.046 0.000 2.291 503 Q HA -0.045 4.296 4.340 0.001 0.000 0.206 503 Q C 1.727 177.797 176.000 0.118 0.000 0.976 503 Q CA 0.577 56.423 55.803 0.071 0.000 0.875 503 Q CB 0.129 28.930 28.738 0.104 0.000 0.927 503 Q HN 0.377 nan 8.270 nan 0.000 0.450 504 L N 0.249 121.560 121.223 0.147 0.000 2.591 504 L HA 0.173 4.514 4.340 0.001 0.000 0.228 504 L C 0.448 177.434 176.870 0.193 0.000 1.133 504 L CA -0.058 54.923 54.840 0.235 0.000 0.880 504 L CB 0.264 42.440 42.059 0.195 0.000 1.033 504 L HN 0.093 nan 8.230 nan 0.000 0.450 505 I N 0.826 121.498 120.570 0.169 0.000 2.315 505 I HA 0.287 4.458 4.170 0.001 0.000 0.291 505 I C 0.527 176.728 176.117 0.142 0.000 1.006 505 I CA -0.372 60.992 61.300 0.107 0.000 1.265 505 I CB 1.425 39.481 38.000 0.094 0.000 1.387 505 I HN -0.058 nan 8.210 nan 0.000 0.475 506 A N 7.834 130.678 122.820 0.040 0.000 2.363 506 A HA 0.473 4.793 4.320 0.001 0.000 0.270 506 A C -0.171 177.591 177.584 0.296 0.000 1.121 506 A CA -0.597 51.534 52.037 0.157 0.000 0.800 506 A CB 0.391 19.333 19.000 -0.097 0.000 1.052 506 A HN 0.576 nan 8.150 nan 0.000 0.493 507 K N 1.997 122.565 120.400 0.280 0.000 2.159 507 K HA 0.312 4.632 4.320 0.001 0.000 0.266 507 K C -0.517 176.128 176.600 0.075 0.000 0.975 507 K CA -0.863 55.548 56.287 0.206 0.000 0.865 507 K CB 1.808 34.371 32.500 0.106 0.000 1.087 507 K HN 0.620 nan 8.250 nan 0.000 0.446 508 L N 2.479 123.638 121.223 -0.106 0.000 2.601 508 L HA -0.067 4.274 4.340 0.001 0.000 0.277 508 L C -0.125 176.594 176.870 -0.252 0.000 1.219 508 L CA 0.894 55.430 54.840 -0.507 0.000 0.915 508 L CB -0.065 41.821 42.059 -0.289 0.000 1.160 508 L HN 0.503 nan 8.230 nan 0.000 0.494 509 D N 5.262 125.498 120.400 -0.274 0.000 2.432 509 D HA 0.163 4.803 4.640 0.001 0.000 0.265 509 D C 0.854 177.093 176.300 -0.101 0.000 1.160 509 D CA -0.379 53.550 54.000 -0.118 0.000 0.911 509 D CB 0.661 41.428 40.800 -0.055 0.000 1.052 509 D HN 0.516 nan 8.370 nan 0.000 0.508 510 M N 1.213 120.761 119.600 -0.087 0.000 2.279 510 M HA -0.098 4.383 4.480 0.001 0.000 0.264 510 M C 1.191 177.466 176.300 -0.042 0.000 1.062 510 M CA 0.785 56.047 55.300 -0.062 0.000 1.099 510 M CB -0.603 31.967 32.600 -0.049 0.000 1.394 510 M HN 0.384 nan 8.290 nan 0.000 0.426 511 N N 0.357 119.035 118.700 -0.037 0.000 2.381 511 N HA -0.124 4.616 4.740 0.001 0.000 0.182 511 N C 1.051 176.545 175.510 -0.028 0.000 1.025 511 N CA 0.894 53.927 53.050 -0.028 0.000 0.888 511 N CB -0.294 38.178 38.487 -0.025 0.000 0.965 511 N HN 0.369 nan 8.380 nan 0.000 0.438 512 N N 0.385 119.068 118.700 -0.028 0.000 2.236 512 N HA 0.156 4.896 4.740 0.001 0.000 0.196 512 N C -0.222 175.282 175.510 -0.010 0.000 1.114 512 N CA -0.179 52.858 53.050 -0.022 0.000 0.859 512 N CB 0.344 38.821 38.487 -0.018 0.000 0.982 512 N HN 0.142 nan 8.380 nan 0.000 0.493 513 A N 0.182 122.993 122.820 -0.015 0.000 2.366 513 A HA 0.363 4.684 4.320 0.001 0.000 0.249 513 A C -0.117 177.466 177.584 -0.001 0.000 1.084 513 A CA -0.224 51.810 52.037 -0.005 0.000 0.794 513 A CB 0.186 19.176 19.000 -0.017 0.000 1.034 513 A HN 0.222 nan 8.150 nan 0.000 0.491 514 N N 1.494 120.198 118.700 0.007 0.000 2.546 514 N HA 0.389 5.130 4.740 0.001 0.000 0.238 514 N C -2.873 172.639 175.510 0.004 0.000 0.984 514 N CA -1.481 51.573 53.050 0.007 0.000 0.935 514 N CB 0.975 39.470 38.487 0.014 0.000 1.122 514 N HN 0.260 nan 8.380 nan 0.000 0.510 515 P HA -0.050 nan 4.420 nan 0.000 0.263 515 P C 0.452 177.752 177.300 0.001 0.000 1.168 515 P CA 0.285 63.384 63.100 -0.001 0.000 0.759 515 P CB 0.376 32.075 31.700 -0.003 0.000 0.782 516 M N -0.526 119.074 119.600 0.000 0.000 2.762 516 M HA -0.255 4.226 4.480 0.001 0.000 0.190 516 M C 0.341 176.643 176.300 0.003 0.000 0.586 516 M CA 1.390 56.690 55.300 0.001 0.000 0.620 516 M CB -2.231 30.369 32.600 0.001 0.000 2.269 516 M HN 0.502 nan 8.290 nan 0.000 0.563 517 D N -0.395 120.009 120.400 0.006 0.000 3.093 517 D HA 0.274 4.915 4.640 0.001 0.000 0.206 517 D C 0.135 176.444 176.300 0.014 0.000 1.512 517 D CA 1.568 55.574 54.000 0.010 0.000 1.420 517 D CB 0.757 41.564 40.800 0.012 0.000 1.166 517 D HN 0.586 nan 8.370 nan 0.000 0.285 518 C N 0.670 119.982 119.300 0.020 0.000 3.239 518 C HA 0.794 5.255 4.460 0.001 0.000 0.317 518 C C 0.052 175.061 174.990 0.032 0.000 1.310 518 C CA -1.259 57.778 59.018 0.031 0.000 1.371 518 C CB 0.323 28.090 27.740 0.046 0.000 1.714 518 C HN 0.359 nan 8.230 nan 0.000 0.473 519 L N 1.715 122.964 121.223 0.044 0.000 2.488 519 L HA 0.790 5.131 4.340 0.001 0.000 0.249 519 L C 0.682 177.589 176.870 0.062 0.000 1.151 519 L CA 0.026 54.883 54.840 0.030 0.000 0.806 519 L CB 0.967 43.044 42.059 0.030 0.000 1.261 519 L HN 1.109 nan 8.230 nan 0.000 0.484 520 A N -0.122 122.700 122.820 0.003 0.000 2.547 520 A HA 0.698 5.018 4.320 0.001 0.000 0.297 520 A C -1.944 175.575 177.584 -0.108 0.000 1.056 520 A CA -0.364 51.703 52.037 0.049 0.000 0.688 520 A CB 1.088 20.107 19.000 0.031 0.000 1.282 520 A HN 0.449 nan 8.150 nan 0.000 0.400 521 Y N 0.089 120.473 120.300 0.140 0.000 2.485 521 Y HA 0.723 5.274 4.550 0.001 0.000 0.345 521 Y C 0.335 176.314 175.900 0.131 0.000 0.998 521 Y CA -0.430 57.758 58.100 0.146 0.000 1.059 521 Y CB 2.227 40.800 38.460 0.188 0.000 1.234 521 Y HN 0.792 nan 8.280 nan 0.000 0.461 522 R N 2.734 123.378 120.500 0.240 0.000 2.387 522 R HA 0.579 4.920 4.340 0.001 0.000 0.314 522 R C -2.293 174.167 176.300 0.268 0.000 0.958 522 R CA -0.450 55.760 56.100 0.184 0.000 0.846 522 R CB 0.520 30.878 30.300 0.098 0.000 1.147 522 R HN 0.555 nan 8.270 nan 0.000 0.447 523 F N 4.452 124.442 119.950 0.067 0.000 2.745 523 F HA 0.413 4.941 4.527 0.001 0.000 0.343 523 F C -1.421 174.429 175.800 0.083 0.000 1.196 523 F CA -0.971 57.049 58.000 0.033 0.000 1.021 523 F CB 1.293 40.272 39.000 -0.036 0.000 1.297 523 F HN 0.559 nan 8.300 nan 0.000 0.486 524 D N 6.652 126.826 120.400 -0.376 0.000 2.210 524 D HA 0.477 5.118 4.640 0.001 0.000 0.249 524 D C -0.156 175.808 176.300 -0.560 0.000 1.062 524 D CA 0.161 53.979 54.000 -0.304 0.000 0.891 524 D CB 2.370 43.077 40.800 -0.154 0.000 1.186 524 D HN 0.425 nan 8.370 nan 0.000 0.432 525 I N 1.063 121.437 120.570 -0.328 0.000 2.474 525 I HA 0.272 4.443 4.170 0.001 0.000 0.294 525 I C -0.452 175.592 176.117 -0.123 0.000 1.005 525 I CA -1.029 60.099 61.300 -0.287 0.000 1.113 525 I CB 2.133 40.037 38.000 -0.160 0.000 1.289 525 I HN -0.088 nan 8.210 nan 0.000 0.436 526 V N 6.886 126.748 119.914 -0.088 0.000 2.357 526 V HA 0.464 4.585 4.120 0.001 0.000 0.284 526 V C 0.079 176.182 176.094 0.015 0.000 1.018 526 V CA -0.504 61.775 62.300 -0.035 0.000 0.841 526 V CB 1.371 33.169 31.823 -0.042 0.000 0.991 526 V HN 0.487 nan 8.190 nan 0.000 0.437 527 L N 3.654 124.896 121.223 0.032 0.000 2.331 527 L HA 0.634 4.975 4.340 0.001 0.000 0.268 527 L C 0.629 177.543 176.870 0.073 0.000 1.015 527 L CA -1.118 53.761 54.840 0.065 0.000 0.807 527 L CB 1.114 43.217 42.059 0.073 0.000 1.293 527 L HN 0.509 nan 8.230 nan 0.000 0.451 528 R N 0.424 120.986 120.500 0.103 0.000 2.566 528 R HA 0.064 4.404 4.340 0.001 0.000 0.273 528 R C 0.315 176.728 176.300 0.188 0.000 0.981 528 R CA 0.125 56.306 56.100 0.134 0.000 1.091 528 R CB -0.058 30.354 30.300 0.186 0.000 0.924 528 R HN 0.813 nan 8.270 nan 0.000 0.411 529 G N 1.880 110.713 108.800 0.054 0.000 2.398 529 G HA2 -0.010 3.951 3.960 0.001 0.000 0.246 529 G HA3 -0.010 3.951 3.960 0.001 0.000 0.246 529 G C -0.625 174.435 174.900 0.266 0.000 1.289 529 G CA -0.343 44.775 45.100 0.031 0.000 0.869 529 G HN 0.563 nan 8.290 nan 0.000 0.543 530 Q N 1.057 121.030 119.800 0.289 0.000 2.307 530 Q HA 0.533 4.874 4.340 0.001 0.000 0.262 530 Q C 0.183 176.106 176.000 -0.130 0.000 0.961 530 Q CA -0.876 54.844 55.803 -0.138 0.000 0.882 530 Q CB 1.068 29.743 28.738 -0.106 0.000 1.264 530 Q HN 0.781 nan 8.270 nan 0.000 0.446 531 R N 0.146 120.478 120.500 -0.281 0.000 2.888 531 R HA 0.764 5.105 4.340 0.001 0.000 0.264 531 R C -1.110 175.008 176.300 -0.303 0.000 1.045 531 R CA -0.883 55.041 56.100 -0.293 0.000 0.962 531 R CB 0.665 30.819 30.300 -0.243 0.000 1.210 531 R HN 0.376 nan 8.270 nan 0.000 0.479 532 K N 0.430 120.671 120.400 -0.266 0.000 2.154 532 K HA 0.293 4.614 4.320 0.001 0.000 0.264 532 K C 0.227 176.644 176.600 -0.304 0.000 1.008 532 K CA -0.067 56.082 56.287 -0.230 0.000 0.937 532 K CB 0.318 32.718 32.500 -0.167 0.000 1.002 532 K HN 0.757 nan 8.250 nan 0.000 0.469 533 T N -0.256 114.156 114.554 -0.238 0.000 2.860 533 T HA 0.514 4.865 4.350 0.001 0.000 0.299 533 T C -0.005 174.571 174.700 -0.207 0.000 1.045 533 T CA 0.025 61.978 62.100 -0.246 0.000 1.071 533 T CB 0.172 68.967 68.868 -0.120 0.000 0.985 533 T HN 1.075 nan 8.240 nan 0.000 0.537 534 H N -1.319 117.719 119.070 -0.054 0.000 3.029 534 H HA 0.433 4.990 4.556 0.001 0.000 0.358 534 H C -0.504 174.835 175.328 0.019 0.000 1.129 534 H CA -2.627 53.337 56.048 -0.140 0.000 1.230 534 H CB -0.352 29.348 29.762 -0.104 0.000 1.827 534 H HN 0.584 nan 8.280 nan 0.000 0.530 535 F N -0.509 119.529 119.950 0.148 0.000 3.056 535 F HA -0.266 4.261 4.527 0.001 0.000 0.266 535 F C 0.565 176.409 175.800 0.073 0.000 0.957 535 F CA 1.218 59.263 58.000 0.075 0.000 0.894 535 F CB -1.564 37.455 39.000 0.031 0.000 0.832 535 F HN 0.690 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.295 120.200 0.159 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.467 56.400 0.112 0.000 0.976 536 E CB 0.000 29.736 29.700 0.061 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440