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 2pcd_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 0.000 177.299 177.300 -0.002 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 -0.720 122.098 122.820 -0.002 0.000 2.302 302 A HA 0.679 5.000 4.320 0.001 0.000 0.285 302 A C 0.142 177.730 177.584 0.007 0.000 1.105 302 A CA 0.573 52.611 52.037 0.002 0.000 0.816 302 A CB -0.038 18.962 19.000 0.001 0.000 1.067 302 A HN 0.887 nan 8.150 nan 0.000 0.489 303 Q N 0.244 120.050 119.800 0.010 0.000 2.348 303 Q HA 0.537 4.878 4.340 0.001 0.000 0.271 303 Q C -0.924 175.086 176.000 0.017 0.000 1.067 303 Q CA -0.367 55.441 55.803 0.009 0.000 0.839 303 Q CB 1.257 29.997 28.738 0.002 0.000 1.354 303 Q HN 0.836 nan 8.270 nan 0.000 0.447 304 D N 0.526 120.933 120.400 0.013 0.000 2.522 304 D HA 0.176 4.817 4.640 0.001 0.000 0.218 304 D C 0.103 176.400 176.300 -0.006 0.000 1.149 304 D CA -0.038 53.972 54.000 0.017 0.000 0.981 304 D CB 0.028 40.839 40.800 0.018 0.000 1.041 304 D HN 0.629 nan 8.370 nan 0.000 0.518 305 N N 0.173 118.863 118.700 -0.016 0.000 2.171 305 N HA 0.111 4.852 4.740 0.001 0.000 0.212 305 N C -0.560 174.892 175.510 -0.098 0.000 1.184 305 N CA -0.472 52.547 53.050 -0.051 0.000 0.888 305 N CB 0.775 39.235 38.487 -0.046 0.000 1.038 305 N HN -0.028 nan 8.380 nan 0.000 0.517 306 S N -0.064 115.570 115.700 -0.110 0.000 2.600 306 S HA 0.630 5.101 4.470 0.001 0.000 0.300 306 S C -0.726 173.701 174.600 -0.288 0.000 1.087 306 S CA -0.851 57.185 58.200 -0.272 0.000 0.965 306 S CB 1.963 64.910 63.200 -0.422 0.000 1.089 306 S HN 0.046 nan 8.310 nan 0.000 0.496 307 R N 0.541 120.770 120.500 -0.451 0.000 2.744 307 R HA 0.575 4.916 4.340 0.001 0.000 0.279 307 R C -1.749 174.240 176.300 -0.518 0.000 0.977 307 R CA -0.527 55.401 56.100 -0.287 0.000 0.906 307 R CB 1.179 31.373 30.300 -0.175 0.000 1.197 307 R HN 0.555 nan 8.270 nan 0.000 0.463 308 F N 0.167 120.132 119.950 0.025 0.000 2.508 308 F HA 0.345 4.873 4.527 0.001 0.000 0.325 308 F C 0.571 176.395 175.800 0.039 0.000 1.090 308 F CA -1.056 56.970 58.000 0.043 0.000 0.945 308 F CB 1.608 40.630 39.000 0.037 0.000 1.156 308 F HN 0.006 nan 8.300 nan 0.000 0.463 309 V N 5.115 125.138 119.914 0.182 0.000 2.557 309 V HA -0.073 4.048 4.120 0.001 0.000 0.301 309 V C 0.655 176.809 176.094 0.099 0.000 1.026 309 V CA -0.291 62.065 62.300 0.093 0.000 1.137 309 V CB -0.531 31.295 31.823 0.005 0.000 0.917 309 V HN 0.354 nan 8.190 nan 0.000 0.484 310 I N 5.318 125.934 120.570 0.077 0.000 2.948 310 I HA -0.003 4.168 4.170 0.001 0.000 0.303 310 I C 1.128 177.288 176.117 0.071 0.000 1.224 310 I CA 0.580 61.924 61.300 0.074 0.000 1.442 310 I CB -0.396 37.639 38.000 0.057 0.000 1.328 310 I HN 0.644 nan 8.210 nan 0.000 0.578 311 R N 3.033 123.587 120.500 0.090 0.000 2.539 311 R HA 0.084 4.425 4.340 0.001 0.000 0.275 311 R C -0.158 176.227 176.300 0.142 0.000 1.077 311 R CA -0.486 55.696 56.100 0.137 0.000 1.097 311 R CB 0.432 30.816 30.300 0.140 0.000 1.018 311 R HN 0.475 nan 8.270 nan 0.000 0.483 312 D N 1.831 122.344 120.400 0.188 0.000 2.428 312 D HA 0.076 4.717 4.640 0.001 0.000 0.221 312 D C 0.292 176.770 176.300 0.297 0.000 1.123 312 D CA -0.169 53.931 54.000 0.168 0.000 0.869 312 D CB 0.651 41.497 40.800 0.077 0.000 1.032 312 D HN 0.333 nan 8.370 nan 0.000 0.506 313 R N 2.562 123.197 120.500 0.225 0.000 2.328 313 R HA 0.107 4.447 4.340 0.001 0.000 0.200 313 R C 0.688 177.102 176.300 0.189 0.000 0.983 313 R CA 0.117 56.347 56.100 0.217 0.000 1.062 313 R CB 0.300 30.677 30.300 0.128 0.000 0.956 313 R HN 0.323 nan 8.270 nan 0.000 0.479 314 N N -0.757 118.058 118.700 0.192 0.000 2.250 314 N HA -0.070 4.670 4.740 0.001 0.000 0.190 314 N C 0.754 176.383 175.510 0.197 0.000 1.116 314 N CA 0.256 53.400 53.050 0.157 0.000 0.881 314 N CB 0.316 38.878 38.487 0.126 0.000 1.006 314 N HN 0.392 nan 8.380 nan 0.000 0.491 315 W N 1.604 122.910 121.300 0.009 0.000 2.526 315 W HA 0.048 4.708 4.660 -0.001 0.000 0.294 315 W C 0.205 176.670 176.519 -0.091 0.000 1.181 315 W CA 0.653 57.954 57.345 -0.073 0.000 1.373 315 W CB -0.084 29.284 29.460 -0.153 0.000 1.112 315 W HN -0.039 nan 8.180 nan 0.000 0.545 316 H N 1.781 120.943 119.070 0.153 0.000 2.615 316 H HA 0.126 4.683 4.556 0.002 0.000 0.363 316 H C -1.768 173.565 175.328 0.008 0.000 1.148 316 H CA -1.092 54.986 56.048 0.050 0.000 1.401 316 H CB 0.206 30.036 29.762 0.113 0.000 1.461 316 H HN -0.133 nan 8.280 nan 0.000 0.588 317 P HA -0.026 nan 4.420 nan 0.000 0.266 317 P C 0.002 177.363 177.300 0.101 0.000 1.195 317 P CA -0.185 62.962 63.100 0.079 0.000 0.768 317 P CB 1.017 32.763 31.700 0.077 0.000 0.838 318 K N 1.673 122.119 120.400 0.077 0.000 2.120 318 K HA 0.273 4.594 4.320 0.001 0.000 0.245 318 K C 1.536 178.176 176.600 0.067 0.000 1.024 318 K CA -0.345 55.983 56.287 0.069 0.000 0.906 318 K CB 0.049 32.582 32.500 0.055 0.000 1.051 318 K HN 0.432 nan 8.250 nan 0.000 0.491 319 A N 0.926 123.778 122.820 0.052 0.000 1.855 319 A HA -0.092 4.229 4.320 0.001 0.000 0.215 319 A C 0.810 178.416 177.584 0.036 0.000 1.191 319 A CA 0.999 53.061 52.037 0.042 0.000 0.613 319 A CB -0.220 18.797 19.000 0.027 0.000 0.829 319 A HN 0.441 nan 8.150 nan 0.000 0.442 320 L N 1.796 123.037 121.223 0.031 0.000 2.259 320 L HA 0.488 4.829 4.340 0.001 0.000 0.288 320 L C -0.234 176.659 176.870 0.038 0.000 1.051 320 L CA 0.636 55.490 54.840 0.023 0.000 0.824 320 L CB 0.909 42.976 42.059 0.012 0.000 1.206 320 L HN 0.244 nan 8.230 nan 0.000 0.429 321 T N 2.511 117.098 114.554 0.055 0.000 3.133 321 T HA 0.406 4.757 4.350 0.001 0.000 0.368 321 T C -2.048 172.705 174.700 0.088 0.000 1.190 321 T CA -1.466 60.682 62.100 0.079 0.000 1.282 321 T CB 1.020 69.958 68.868 0.116 0.000 1.042 321 T HN 0.379 nan 8.240 nan 0.000 0.536 322 P HA -0.124 nan 4.420 nan 0.000 0.218 322 P C 0.980 178.314 177.300 0.057 0.000 1.146 322 P CA 1.083 64.204 63.100 0.035 0.000 0.820 322 P CB 0.120 31.831 31.700 0.017 0.000 0.778 323 D N -2.516 117.934 120.400 0.083 0.000 2.218 323 D HA -0.143 4.497 4.640 0.001 0.000 0.204 323 D C 0.501 176.903 176.300 0.171 0.000 0.976 323 D CA 0.946 55.000 54.000 0.090 0.000 0.853 323 D CB -0.585 40.256 40.800 0.068 0.000 0.939 323 D HN 0.231 nan 8.370 nan 0.000 0.481 324 Y N 2.016 122.353 120.300 0.061 0.000 2.700 324 Y HA 0.214 4.765 4.550 0.001 0.000 0.333 324 Y C 0.998 176.949 175.900 0.085 0.000 1.036 324 Y CA -1.178 57.000 58.100 0.130 0.000 1.287 324 Y CB -0.142 38.411 38.460 0.156 0.000 1.132 324 Y HN -0.264 nan 8.280 nan 0.000 0.510 325 K N 1.539 122.005 120.400 0.109 0.000 2.089 325 K HA -0.183 4.137 4.320 0.001 0.000 0.210 325 K C 1.574 178.085 176.600 -0.148 0.000 1.048 325 K CA 2.335 58.600 56.287 -0.036 0.000 0.926 325 K CB -0.012 32.469 32.500 -0.032 0.000 0.714 325 K HN 0.572 nan 8.250 nan 0.000 0.448 326 T N 0.628 115.020 114.554 -0.270 0.000 2.881 326 T HA -0.139 4.212 4.350 0.001 0.000 0.270 326 T C 2.011 176.501 174.700 -0.350 0.000 1.068 326 T CA 1.514 63.442 62.100 -0.286 0.000 1.131 326 T CB -0.276 68.441 68.868 -0.252 0.000 0.871 326 T HN 0.393 nan 8.240 nan 0.000 0.479 327 S N 1.282 116.668 115.700 -0.523 0.000 2.469 327 S HA -0.023 4.448 4.470 0.001 0.000 0.238 327 S C 1.981 176.498 174.600 -0.139 0.000 0.998 327 S CA 0.405 58.424 58.200 -0.301 0.000 0.957 327 S CB -0.841 62.211 63.200 -0.247 0.000 0.764 327 S HN 0.524 nan 8.310 nan 0.000 0.514 328 I N 1.733 122.232 120.570 -0.118 0.000 2.163 328 I HA -0.141 4.030 4.170 0.001 0.000 0.243 328 I C 2.833 178.919 176.117 -0.051 0.000 1.085 328 I CA 1.533 62.795 61.300 -0.064 0.000 1.347 328 I CB -0.444 37.526 38.000 -0.050 0.000 1.044 328 I HN 0.493 nan 8.210 nan 0.000 0.408 329 A N -0.011 122.774 122.820 -0.058 0.000 2.275 329 A HA 0.140 4.461 4.320 0.001 0.000 0.212 329 A C 1.591 179.150 177.584 -0.041 0.000 1.201 329 A CA 0.100 52.111 52.037 -0.042 0.000 0.843 329 A CB -0.123 18.854 19.000 -0.038 0.000 0.873 329 A HN 0.317 nan 8.150 nan 0.000 0.492 330 R N 0.625 121.092 120.500 -0.056 0.000 2.700 330 R HA 0.205 4.546 4.340 0.001 0.000 0.377 330 R C -0.779 175.501 176.300 -0.033 0.000 1.130 330 R CA 0.312 56.386 56.100 -0.044 0.000 1.055 330 R CB 0.476 30.744 30.300 -0.055 0.000 1.387 330 R HN 0.426 nan 8.270 nan 0.000 0.580 331 S N -0.091 115.594 115.700 -0.026 0.000 2.557 331 S HA 0.574 5.045 4.470 0.001 0.000 0.291 331 S C -2.655 171.942 174.600 -0.006 0.000 1.116 331 S CA -1.741 56.452 58.200 -0.011 0.000 0.992 331 S CB 2.252 65.445 63.200 -0.011 0.000 1.028 331 S HN -0.116 nan 8.310 nan 0.000 0.484 332 P HA 0.391 nan 4.420 nan 0.000 0.272 332 P C 0.329 177.631 177.300 0.003 0.000 1.223 332 P CA -0.654 62.447 63.100 0.002 0.000 0.784 332 P CB 0.534 32.237 31.700 0.005 0.000 0.923 333 R N 0.051 120.553 120.500 0.003 0.000 2.282 333 R HA 0.149 4.490 4.340 0.001 0.000 0.195 333 R C 0.525 176.829 176.300 0.006 0.000 0.909 333 R CA 0.400 56.502 56.100 0.004 0.000 1.039 333 R CB 0.159 30.460 30.300 0.002 0.000 1.015 333 R HN 0.570 nan 8.270 nan 0.000 0.513 334 Q N 0.301 120.105 119.800 0.007 0.000 2.212 334 Q HA 0.479 4.820 4.340 0.001 0.000 0.238 334 Q C -0.292 175.714 176.000 0.011 0.000 0.955 334 Q CA -0.406 55.402 55.803 0.008 0.000 0.906 334 Q CB 1.441 30.183 28.738 0.007 0.000 1.215 334 Q HN 0.045 nan 8.270 nan 0.000 0.478 335 A N 1.488 124.316 122.820 0.012 0.000 2.386 335 A HA 0.376 4.697 4.320 0.001 0.000 0.248 335 A C 0.099 177.692 177.584 0.015 0.000 1.082 335 A CA -0.430 51.616 52.037 0.015 0.000 0.789 335 A CB 0.126 19.136 19.000 0.016 0.000 1.025 335 A HN 0.662 nan 8.150 nan 0.000 0.490 336 L N 1.137 122.371 121.223 0.017 0.000 2.467 336 L HA 0.217 4.558 4.340 0.001 0.000 0.270 336 L C -0.228 176.652 176.870 0.017 0.000 1.205 336 L CA -0.396 54.454 54.840 0.016 0.000 0.828 336 L CB 0.594 42.664 42.059 0.018 0.000 1.101 336 L HN 0.400 nan 8.230 nan 0.000 0.479 337 V N 1.682 121.606 119.914 0.016 0.000 2.394 337 V HA 0.188 4.309 4.120 0.001 0.000 0.282 337 V C 0.268 176.373 176.094 0.019 0.000 1.031 337 V CA -0.381 61.928 62.300 0.016 0.000 0.881 337 V CB 1.442 33.274 31.823 0.014 0.000 0.982 337 V HN 0.770 nan 8.190 nan 0.000 0.451 338 S N 6.062 121.775 115.700 0.022 0.000 2.545 338 S HA 0.706 5.177 4.470 0.001 0.000 0.275 338 S C -0.173 174.442 174.600 0.025 0.000 1.299 338 S CA -0.339 57.876 58.200 0.025 0.000 1.048 338 S CB 0.585 63.802 63.200 0.028 0.000 0.938 338 S HN 0.678 nan 8.310 nan 0.000 0.496 339 I N 0.211 120.797 120.570 0.028 0.000 2.865 339 I HA 0.678 4.849 4.170 0.001 0.000 0.302 339 I C -2.563 173.574 176.117 0.034 0.000 1.140 339 I CA -2.598 58.718 61.300 0.028 0.000 1.021 339 I CB 1.329 39.343 38.000 0.024 0.000 1.233 339 I HN 0.347 nan 8.210 nan 0.000 0.427 340 P HA 0.212 nan 4.420 nan 0.000 0.272 340 P C -1.213 176.114 177.300 0.044 0.000 1.240 340 P CA -0.179 62.944 63.100 0.039 0.000 0.791 340 P CB 0.554 32.275 31.700 0.034 0.000 0.978 341 Q N 0.221 120.053 119.800 0.054 0.000 2.293 341 Q HA 0.445 4.786 4.340 0.001 0.000 0.251 341 Q C 0.295 176.328 176.000 0.055 0.000 0.930 341 Q CA -0.283 55.561 55.803 0.068 0.000 0.893 341 Q CB 1.088 29.888 28.738 0.103 0.000 1.215 341 Q HN 0.629 nan 8.270 nan 0.000 0.425 342 S N 0.758 116.490 115.700 0.055 0.000 2.811 342 S HA 0.388 4.859 4.470 0.001 0.000 0.311 342 S C 0.572 175.202 174.600 0.049 0.000 1.152 342 S CA -0.879 57.346 58.200 0.042 0.000 0.864 342 S CB 0.489 63.708 63.200 0.032 0.000 1.226 342 S HN 0.758 nan 8.310 nan 0.000 0.541 343 I N 1.160 121.753 120.570 0.038 0.000 2.454 343 I HA -0.125 4.045 4.170 0.001 0.000 0.254 343 I C 2.056 178.195 176.117 0.037 0.000 1.156 343 I CA 1.408 62.731 61.300 0.039 0.000 1.433 343 I CB -0.312 37.703 38.000 0.025 0.000 1.082 343 I HN 0.715 nan 8.210 nan 0.000 0.432 344 S N 0.455 116.172 115.700 0.030 0.000 2.382 344 S HA -0.172 4.299 4.470 0.001 0.000 0.228 344 S C 1.645 176.258 174.600 0.021 0.000 1.027 344 S CA 1.647 59.860 58.200 0.021 0.000 0.991 344 S CB -0.129 63.081 63.200 0.018 0.000 0.823 344 S HN 0.537 nan 8.310 nan 0.000 0.469 345 E N -0.074 120.146 120.200 0.034 0.000 2.364 345 E HA 0.048 4.399 4.350 0.001 0.000 0.196 345 E C 1.907 178.531 176.600 0.040 0.000 0.990 345 E CA 0.843 57.259 56.400 0.026 0.000 0.886 345 E CB -0.012 29.712 29.700 0.041 0.000 0.866 345 E HN 0.577 nan 8.360 nan 0.000 0.493 346 T N -1.874 112.747 114.554 0.111 0.000 3.086 346 T HA 0.095 4.446 4.350 0.001 0.000 0.250 346 T C 0.826 175.642 174.700 0.193 0.000 1.074 346 T CA 0.135 62.389 62.100 0.258 0.000 0.988 346 T CB -0.303 68.764 68.868 0.331 0.000 0.988 346 T HN 0.105 nan 8.240 nan 0.000 0.530 347 T N -1.728 112.872 114.554 0.076 0.000 2.942 347 T HA 0.811 5.162 4.350 0.001 0.000 0.289 347 T C 0.018 174.717 174.700 -0.001 0.000 1.044 347 T CA -0.500 61.627 62.100 0.046 0.000 1.023 347 T CB 1.961 70.848 68.868 0.031 0.000 1.123 347 T HN 0.500 nan 8.240 nan 0.000 0.512 348 G N 0.450 109.240 108.800 -0.018 0.000 2.550 348 G HA2 0.655 4.616 3.960 0.001 0.000 0.293 348 G HA3 0.655 4.616 3.960 0.001 0.000 0.293 348 G C -3.101 171.743 174.900 -0.095 0.000 1.402 348 G CA -1.127 43.947 45.100 -0.043 0.000 0.784 348 G HN 0.802 nan 8.290 nan 0.000 0.482 349 P HA 0.265 nan 4.420 nan 0.000 0.274 349 P C -1.082 175.922 177.300 -0.493 0.000 1.231 349 P CA -0.499 62.363 63.100 -0.396 0.000 0.790 349 P CB 1.252 32.588 31.700 -0.606 0.000 0.951 350 N N 1.644 120.025 118.700 -0.532 0.000 2.399 350 N HA 0.182 4.923 4.740 0.001 0.000 0.280 350 N C -0.740 174.504 175.510 -0.443 0.000 1.008 350 N CA -0.406 52.441 53.050 -0.338 0.000 0.894 350 N CB 0.710 39.104 38.487 -0.155 0.000 1.273 350 N HN 0.132 nan 8.380 nan 0.000 0.486 351 F N 1.724 121.694 119.950 0.034 0.000 2.663 351 F HA 0.227 4.755 4.527 0.001 0.000 0.299 351 F C 2.111 177.943 175.800 0.053 0.000 1.143 351 F CA -0.301 57.730 58.000 0.052 0.000 1.387 351 F CB 0.200 39.278 39.000 0.131 0.000 1.019 351 F HN 0.432 nan 8.300 nan 0.000 0.523 352 S N -0.647 115.061 115.700 0.014 0.000 2.387 352 S HA -0.245 4.226 4.470 0.001 0.000 0.230 352 S C 1.285 175.733 174.600 -0.254 0.000 1.035 352 S CA 1.544 59.661 58.200 -0.139 0.000 1.014 352 S CB -0.476 62.501 63.200 -0.372 0.000 0.836 352 S HN 0.582 nan 8.310 nan 0.000 0.466 353 H N -0.554 118.575 119.070 0.099 0.000 2.519 353 H HA 0.362 4.919 4.556 0.002 0.000 0.289 353 H C -0.089 175.236 175.328 -0.005 0.000 1.040 353 H CA -0.562 55.516 56.048 0.051 0.000 1.165 353 H CB 0.087 29.861 29.762 0.020 0.000 1.462 353 H HN 0.163 nan 8.280 nan 0.000 0.555 354 L N 1.345 122.562 121.223 -0.010 0.000 2.416 354 L HA 0.235 4.576 4.340 0.001 0.000 0.272 354 L C 0.951 177.560 176.870 -0.434 0.000 1.161 354 L CA -0.060 54.600 54.840 -0.300 0.000 0.845 354 L CB 0.708 42.477 42.059 -0.484 0.000 1.119 354 L HN 0.192 nan 8.230 nan 0.000 0.464 355 G N 5.015 113.639 108.800 -0.293 0.000 2.621 355 G HA2 0.229 4.190 3.960 0.001 0.000 0.306 355 G HA3 0.229 4.190 3.960 0.001 0.000 0.306 355 G C -0.503 174.282 174.900 -0.192 0.000 0.893 355 G CA -0.390 44.619 45.100 -0.151 0.000 1.486 355 G HN 0.411 nan 8.290 nan 0.000 0.477 356 F N 1.685 121.665 119.950 0.050 0.000 2.443 356 F HA 0.415 4.943 4.527 0.002 0.000 0.353 356 F C 1.414 177.236 175.800 0.037 0.000 1.101 356 F CA -0.118 57.910 58.000 0.046 0.000 1.226 356 F CB 1.113 40.139 39.000 0.043 0.000 1.140 356 F HN 0.461 nan 8.300 nan 0.000 0.557 357 G N 1.048 109.979 108.800 0.219 0.000 2.684 357 G HA2 0.361 4.322 3.960 0.001 0.000 0.255 357 G HA3 0.361 4.322 3.960 0.001 0.000 0.255 357 G C 0.709 175.679 174.900 0.118 0.000 1.219 357 G CA -0.118 45.054 45.100 0.120 0.000 0.901 357 G HN 0.878 nan 8.290 nan 0.000 0.548 358 A N -0.975 121.834 122.820 -0.019 0.000 2.072 358 A HA 0.113 4.434 4.320 0.001 0.000 0.216 358 A C 1.399 178.998 177.584 0.025 0.000 1.156 358 A CA 0.921 52.907 52.037 -0.085 0.000 0.701 358 A CB -0.110 18.707 19.000 -0.304 0.000 0.816 358 A HN 0.571 nan 8.150 nan 0.000 0.458 359 H N -0.677 118.506 119.070 0.189 0.000 2.512 359 H HA 0.163 4.719 4.556 0.001 0.000 0.276 359 H C 0.141 175.576 175.328 0.179 0.000 1.126 359 H CA -0.490 55.641 56.048 0.140 0.000 1.060 359 H CB 0.062 29.866 29.762 0.071 0.000 1.646 359 H HN 0.349 nan 8.280 nan 0.000 0.571 360 D N 0.089 120.730 120.400 0.402 0.000 2.221 360 D HA -0.137 4.504 4.640 0.001 0.000 0.204 360 D C 1.539 178.082 176.300 0.404 0.000 0.982 360 D CA 1.267 55.479 54.000 0.353 0.000 0.857 360 D CB -0.046 40.966 40.800 0.354 0.000 0.934 360 D HN 0.769 nan 8.370 nan 0.000 0.475 361 H N -2.697 116.523 119.070 0.249 0.000 2.542 361 H HA 0.308 4.865 4.556 0.001 0.000 0.283 361 H C -0.425 175.111 175.328 0.346 0.000 1.059 361 H CA -0.503 55.762 56.048 0.362 0.000 1.162 361 H CB 0.363 30.194 29.762 0.115 0.000 1.539 361 H HN -0.224 nan 8.280 nan 0.000 0.543 362 D N 1.290 121.574 120.400 -0.193 0.000 2.432 362 D HA 0.084 4.725 4.640 0.001 0.000 0.265 362 D C 0.513 176.806 176.300 -0.011 0.000 1.160 362 D CA -0.599 53.291 54.000 -0.183 0.000 0.911 362 D CB 0.794 41.383 40.800 -0.352 0.000 1.052 362 D HN 0.214 nan 8.370 nan 0.000 0.508 363 L N 2.555 123.818 121.223 0.068 0.000 2.450 363 L HA -0.072 4.269 4.340 0.001 0.000 0.224 363 L C 1.998 178.954 176.870 0.144 0.000 1.149 363 L CA 0.700 55.584 54.840 0.073 0.000 0.816 363 L CB -0.361 41.746 42.059 0.080 0.000 0.932 363 L HN 0.420 nan 8.230 nan 0.000 0.449 364 L N -1.528 119.763 121.223 0.112 0.000 2.313 364 L HA -0.026 4.315 4.340 0.001 0.000 0.214 364 L C 1.689 178.594 176.870 0.057 0.000 1.119 364 L CA 1.455 56.361 54.840 0.110 0.000 0.809 364 L CB -0.081 42.017 42.059 0.065 0.000 0.933 364 L HN 0.212 nan 8.230 nan 0.000 0.449 365 L N -1.331 119.885 121.223 -0.011 0.000 3.039 365 L HA 0.186 4.527 4.340 0.001 0.000 0.269 365 L C 1.155 178.036 176.870 0.019 0.000 1.169 365 L CA 0.022 54.829 54.840 -0.055 0.000 0.986 365 L CB -0.083 41.782 42.059 -0.323 0.000 1.377 365 L HN 0.241 nan 8.230 nan 0.000 0.575 366 N N 0.394 119.137 118.700 0.072 0.000 2.461 366 N HA -0.054 4.687 4.740 0.001 0.000 0.188 366 N C 0.129 175.727 175.510 0.146 0.000 1.134 366 N CA 0.081 53.212 53.050 0.135 0.000 0.878 366 N CB 0.067 38.645 38.487 0.151 0.000 0.972 366 N HN 0.231 nan 8.380 nan 0.000 0.456 372 L N 2.459 123.713 121.223 0.053 0.000 2.325 372 L HA 0.595 4.935 4.340 0.001 0.000 0.279 372 L C -1.888 175.018 176.870 0.060 0.000 1.054 372 L CA -2.086 52.787 54.840 0.056 0.000 0.804 372 L CB 0.801 42.878 42.059 0.030 0.000 1.200 372 L HN 0.237 nan 8.230 nan 0.000 0.436 373 P HA 0.213 nan 4.420 nan 0.000 0.269 373 P C -0.376 176.902 177.300 -0.038 0.000 1.215 373 P CA -0.111 63.012 63.100 0.039 0.000 0.780 373 P CB 0.549 32.274 31.700 0.042 0.000 0.898 374 I N 1.129 121.654 120.570 -0.074 0.000 2.428 374 I HA 0.581 4.752 4.170 0.001 0.000 0.289 374 I C 1.033 177.063 176.117 -0.145 0.000 1.019 374 I CA 0.764 62.013 61.300 -0.085 0.000 1.351 374 I CB 0.560 38.521 38.000 -0.065 0.000 1.412 374 I HN 0.588 nan 8.210 nan 0.000 0.513 375 G N 4.618 113.344 108.800 -0.124 0.000 2.369 375 G HA2 -0.011 3.950 3.960 0.001 0.000 0.307 375 G HA3 -0.011 3.950 3.960 0.001 0.000 0.307 375 G C -1.370 173.459 174.900 -0.120 0.000 1.327 375 G CA -0.993 44.014 45.100 -0.155 0.000 0.963 375 G HN 0.533 nan 8.290 nan 0.000 0.590 376 E N 0.617 120.742 120.200 -0.126 0.000 2.299 376 E HA 0.311 4.662 4.350 0.001 0.000 0.272 376 E C 0.394 176.958 176.600 -0.060 0.000 1.043 376 E CA -0.028 56.322 56.400 -0.084 0.000 0.895 376 E CB 0.716 30.359 29.700 -0.096 0.000 1.011 376 E HN 0.377 nan 8.360 nan 0.000 0.432 377 R N 3.460 123.947 120.500 -0.022 0.000 2.347 377 R HA 0.392 4.733 4.340 0.001 0.000 0.304 377 R C 0.176 176.507 176.300 0.053 0.000 1.072 377 R CA 0.042 56.149 56.100 0.012 0.000 0.980 377 R CB 0.100 30.409 30.300 0.015 0.000 0.986 377 R HN 0.517 nan 8.270 nan 0.000 0.448 378 I N -1.225 119.400 120.570 0.091 0.000 3.006 378 I HA 0.534 4.704 4.170 0.001 0.000 0.306 378 I C -0.983 175.249 176.117 0.192 0.000 1.250 378 I CA -1.326 60.073 61.300 0.164 0.000 0.996 378 I CB 2.008 40.160 38.000 0.252 0.000 1.261 378 I HN 0.382 nan 8.210 nan 0.000 0.442 379 I N 3.453 124.153 120.570 0.218 0.000 2.441 379 I HA 0.520 4.691 4.170 0.001 0.000 0.295 379 I C -0.754 175.550 176.117 0.312 0.000 0.994 379 I CA -1.067 60.371 61.300 0.230 0.000 1.144 379 I CB 2.117 40.210 38.000 0.155 0.000 1.314 379 I HN 0.295 nan 8.210 nan 0.000 0.445 380 V N 5.616 125.759 119.914 0.382 0.000 2.378 380 V HA 0.823 4.944 4.120 0.001 0.000 0.288 380 V C -0.018 176.312 176.094 0.393 0.000 1.016 380 V CA -0.324 62.256 62.300 0.467 0.000 0.840 380 V CB 1.138 33.313 31.823 0.587 0.000 0.994 380 V HN 0.848 nan 8.190 nan 0.000 0.431 381 A N 3.556 126.486 122.820 0.183 0.000 2.556 381 A HA 1.077 5.398 4.320 0.001 0.000 0.294 381 A C -0.051 177.358 177.584 -0.292 0.000 1.091 381 A CA -0.038 51.877 52.037 -0.203 0.000 0.704 381 A CB 2.256 21.207 19.000 -0.082 0.000 1.300 381 A HN 1.443 nan 8.150 nan 0.000 0.406 382 G N -0.269 108.140 108.800 -0.651 0.000 2.348 382 G HA2 0.563 4.524 3.960 0.001 0.000 0.296 382 G HA3 0.563 4.524 3.960 0.001 0.000 0.296 382 G C -1.596 173.147 174.900 -0.262 0.000 1.258 382 G CA -0.634 44.313 45.100 -0.255 0.000 0.868 382 G HN 0.760 nan 8.290 nan 0.000 0.488 383 R N -1.031 119.371 120.500 -0.162 0.000 2.771 383 R HA 0.656 4.997 4.340 0.001 0.000 0.274 383 R C -1.358 174.872 176.300 -0.117 0.000 0.987 383 R CA -0.610 55.289 56.100 -0.334 0.000 0.908 383 R CB 2.513 32.445 30.300 -0.614 0.000 1.213 383 R HN 0.426 nan 8.270 nan 0.000 0.468 384 V N 4.181 124.048 119.914 -0.079 0.000 2.435 384 V HA 0.483 4.604 4.120 0.001 0.000 0.290 384 V C 0.105 176.155 176.094 -0.073 0.000 1.030 384 V CA -0.547 61.725 62.300 -0.045 0.000 0.881 384 V CB 1.314 33.146 31.823 0.015 0.000 0.983 384 V HN 0.592 nan 8.190 nan 0.000 0.445 385 V N 1.038 120.915 119.914 -0.061 0.000 3.158 385 V HA 0.863 4.984 4.120 0.001 0.000 0.311 385 V C -0.905 175.187 176.094 -0.003 0.000 1.181 385 V CA -0.860 61.419 62.300 -0.036 0.000 1.054 385 V CB 2.279 34.071 31.823 -0.051 0.000 1.085 385 V HN 0.808 nan 8.190 nan 0.000 0.446 386 D N -0.298 120.120 120.400 0.030 0.000 2.494 386 D HA 0.307 4.948 4.640 0.001 0.000 0.259 386 D C 0.669 176.966 176.300 -0.005 0.000 1.109 386 D CA -0.599 53.433 54.000 0.053 0.000 1.040 386 D CB 1.339 42.220 40.800 0.135 0.000 1.175 386 D HN 0.605 nan 8.370 nan 0.000 0.584 387 Q N -1.219 118.535 119.800 -0.077 0.000 2.368 387 Q HA -0.145 4.195 4.340 0.001 0.000 0.210 387 Q C 0.681 176.511 176.000 -0.283 0.000 0.982 387 Q CA 1.204 56.875 55.803 -0.220 0.000 0.884 387 Q CB -0.280 28.270 28.738 -0.314 0.000 0.933 387 Q HN 0.511 nan 8.270 nan 0.000 0.460 388 Y N -1.114 119.174 120.300 -0.020 0.000 2.482 388 Y HA 0.190 4.741 4.550 0.002 0.000 0.270 388 Y C 1.588 177.475 175.900 -0.022 0.000 1.152 388 Y CA 0.496 58.583 58.100 -0.022 0.000 1.292 388 Y CB 0.693 39.141 38.460 -0.020 0.000 1.070 388 Y HN 0.163 nan 8.280 nan 0.000 0.528 389 G N 0.498 109.349 108.800 0.084 0.000 2.141 389 G HA2 -0.296 3.665 3.960 0.001 0.000 0.242 389 G HA3 -0.296 3.665 3.960 0.001 0.000 0.242 389 G C 0.285 175.211 174.900 0.043 0.000 0.982 389 G CA 0.023 45.147 45.100 0.040 0.000 0.662 389 G HN 0.297 nan 8.290 nan 0.000 0.527 390 K N 0.935 121.377 120.400 0.071 0.000 2.205 390 K HA 0.491 4.812 4.320 0.001 0.000 0.279 390 K C -2.306 174.308 176.600 0.024 0.000 1.027 390 K CA -1.892 54.423 56.287 0.046 0.000 0.932 390 K CB 1.141 33.678 32.500 0.061 0.000 1.032 390 K HN 0.030 nan 8.250 nan 0.000 0.466 391 P HA 0.011 nan 4.420 nan 0.000 0.272 391 P C -1.190 176.114 177.300 0.007 0.000 1.230 391 P CA -0.432 62.654 63.100 -0.023 0.000 0.788 391 P CB 0.715 32.400 31.700 -0.026 0.000 0.949 392 V N 3.992 123.908 119.914 0.003 0.000 2.289 392 V HA 0.285 4.406 4.120 0.001 0.000 0.272 392 V C -2.045 174.068 176.094 0.031 0.000 1.026 392 V CA -1.709 60.612 62.300 0.034 0.000 0.807 392 V CB 1.037 32.888 31.823 0.046 0.000 1.044 392 V HN 0.567 nan 8.190 nan 0.000 0.443 393 P HA 0.274 nan 4.420 nan 0.000 0.279 393 P C -0.118 177.211 177.300 0.048 0.000 1.252 393 P CA -0.330 62.793 63.100 0.038 0.000 0.811 393 P CB 0.438 32.159 31.700 0.035 0.000 1.035 394 N N -2.504 116.224 118.700 0.048 0.000 2.714 394 N HA -0.157 4.584 4.740 0.001 0.000 0.252 394 N C -0.271 175.297 175.510 0.098 0.000 1.014 394 N CA 0.811 53.896 53.050 0.059 0.000 0.735 394 N CB -1.653 36.860 38.487 0.043 0.000 0.924 394 N HN 0.446 nan 8.380 nan 0.000 0.540 395 T N 0.064 114.679 114.554 0.102 0.000 2.945 395 T HA 0.601 4.952 4.350 0.001 0.000 0.286 395 T C -0.525 174.268 174.700 0.155 0.000 1.025 395 T CA -0.735 61.453 62.100 0.146 0.000 1.039 395 T CB 1.181 70.116 68.868 0.112 0.000 1.068 395 T HN 0.206 nan 8.240 nan 0.000 0.497 396 L N 4.395 125.744 121.223 0.210 0.000 2.292 396 L HA 0.656 4.997 4.340 0.001 0.000 0.284 396 L C -1.106 175.820 176.870 0.093 0.000 1.065 396 L CA -0.120 54.800 54.840 0.134 0.000 0.806 396 L CB 1.015 43.081 42.059 0.012 0.000 1.175 396 L HN 0.369 nan 8.230 nan 0.000 0.431 397 V N 4.932 124.901 119.914 0.091 0.000 2.407 397 V HA 0.513 4.634 4.120 0.001 0.000 0.291 397 V C -0.452 175.759 176.094 0.194 0.000 1.018 397 V CA -0.680 61.697 62.300 0.128 0.000 0.842 397 V CB 1.434 33.296 31.823 0.065 0.000 0.996 397 V HN 0.784 nan 8.190 nan 0.000 0.426 398 E N 5.072 125.337 120.200 0.108 0.000 2.238 398 E HA 0.849 5.200 4.350 0.001 0.000 0.267 398 E C -0.849 175.672 176.600 -0.131 0.000 0.887 398 E CA -0.895 55.541 56.400 0.060 0.000 0.769 398 E CB 2.548 32.307 29.700 0.099 0.000 1.187 398 E HN 0.737 nan 8.360 nan 0.000 0.416 399 M N 0.309 119.752 119.600 -0.262 0.000 2.470 399 M HA 0.704 5.185 4.480 0.001 0.000 0.285 399 M C -1.965 174.296 176.300 -0.064 0.000 1.213 399 M CA -0.700 54.290 55.300 -0.516 0.000 0.901 399 M CB 1.115 32.895 32.600 -1.367 0.000 1.718 399 M HN 0.581 nan 8.290 nan 0.000 0.469 400 W N 1.033 122.209 121.300 -0.205 0.000 3.083 400 W HA 0.896 5.557 4.660 0.002 0.000 0.333 400 W C -1.534 175.035 176.519 0.083 0.000 1.217 400 W CA -0.449 56.859 57.345 -0.063 0.000 1.170 400 W CB 1.001 30.450 29.460 -0.018 0.000 1.437 400 W HN 1.179 nan 8.180 nan 0.000 0.557 401 Q N 1.227 121.162 119.800 0.224 0.000 2.841 401 Q HA 0.757 5.097 4.340 0.001 0.000 0.309 401 Q C -1.421 174.504 176.000 -0.125 0.000 0.868 401 Q CA -1.228 54.621 55.803 0.077 0.000 0.760 401 Q CB 1.286 30.008 28.738 -0.027 0.000 1.454 401 Q HN 0.916 nan 8.270 nan 0.000 0.449 402 A N 0.901 123.380 122.820 -0.568 0.000 2.242 402 A HA 0.622 4.943 4.320 0.001 0.000 0.304 402 A C -0.251 177.217 177.584 -0.193 0.000 1.100 402 A CA -0.077 51.550 52.037 -0.684 0.000 0.860 402 A CB 0.076 18.476 19.000 -1.000 0.000 1.168 402 A HN 0.802 nan 8.150 nan 0.000 0.503 403 N N -0.646 117.957 118.700 -0.162 0.000 2.374 403 N HA 0.371 5.112 4.740 0.001 0.000 0.284 403 N C 0.883 176.213 175.510 -0.300 0.000 1.280 403 N CA 0.207 53.066 53.050 -0.318 0.000 0.963 403 N CB -0.006 38.362 38.487 -0.199 0.000 1.141 403 N HN 0.632 nan 8.380 nan 0.000 0.565 404 A N -1.578 121.034 122.820 -0.347 0.000 2.131 404 A HA 0.035 4.355 4.320 0.001 0.000 0.220 404 A C 1.707 179.221 177.584 -0.117 0.000 1.158 404 A CA 1.644 53.539 52.037 -0.236 0.000 0.665 404 A CB -1.402 17.461 19.000 -0.230 0.000 0.795 404 A HN 0.828 nan 8.150 nan 0.000 0.460 405 G N -2.718 106.044 108.800 -0.064 0.000 3.159 405 G HA2 0.401 4.362 3.960 0.001 0.000 0.232 405 G HA3 0.401 4.362 3.960 0.001 0.000 0.232 405 G C 1.008 176.018 174.900 0.184 0.000 1.116 405 G CA 0.456 45.583 45.100 0.044 0.000 0.767 405 G HN 1.571 nan 8.290 nan 0.000 0.547 406 G N -0.392 108.468 108.800 0.100 0.000 2.141 406 G HA2 -0.223 3.738 3.960 0.001 0.000 0.231 406 G HA3 -0.223 3.738 3.960 0.001 0.000 0.231 406 G C 0.238 175.191 174.900 0.088 0.000 0.984 406 G CA 0.149 45.364 45.100 0.192 0.000 0.660 406 G HN 0.653 nan 8.290 nan 0.000 0.525 407 R N 0.029 120.542 120.500 0.022 0.000 2.346 407 R HA 0.694 5.035 4.340 0.001 0.000 0.311 407 R C -0.397 175.856 176.300 -0.078 0.000 0.983 407 R CA -0.882 55.236 56.100 0.031 0.000 0.880 407 R CB 0.250 30.586 30.300 0.060 0.000 1.100 407 R HN 0.163 nan 8.270 nan 0.000 0.453 408 Y N 2.048 122.332 120.300 -0.027 0.000 2.335 408 Y HA 0.364 4.915 4.550 0.001 0.000 0.323 408 Y C 0.845 176.761 175.900 0.027 0.000 1.224 408 Y CA -0.377 57.722 58.100 -0.002 0.000 1.241 408 Y CB 1.191 39.626 38.460 -0.042 0.000 1.235 408 Y HN 0.389 nan 8.280 nan 0.000 0.492 409 R N 3.226 123.844 120.500 0.196 0.000 3.570 409 R HA 0.158 4.499 4.340 0.001 0.000 0.233 409 R C -1.399 174.985 176.300 0.139 0.000 1.492 409 R CA -0.006 56.149 56.100 0.091 0.000 1.504 409 R CB -0.478 29.795 30.300 -0.046 0.000 1.314 409 R HN 0.679 nan 8.270 nan 0.000 0.687 410 H N 1.228 120.326 119.070 0.047 0.000 2.974 410 H HA 0.161 4.717 4.556 0.002 0.000 0.366 410 H C -0.064 175.271 175.328 0.011 0.000 1.155 410 H CA -0.656 55.398 56.048 0.010 0.000 1.186 410 H CB 1.695 31.444 29.762 -0.023 0.000 1.799 410 H HN 0.128 nan 8.280 nan 0.000 0.541 411 K N 2.137 122.657 120.400 0.199 0.000 2.034 411 K HA -0.167 4.153 4.320 0.001 0.000 0.214 411 K C 1.337 178.077 176.600 0.235 0.000 1.051 411 K CA 2.303 58.695 56.287 0.175 0.000 0.931 411 K CB -0.310 32.240 32.500 0.083 0.000 0.715 411 K HN 0.633 nan 8.250 nan 0.000 0.446 412 N N 0.520 119.437 118.700 0.363 0.000 2.573 412 N HA -0.103 4.638 4.740 0.001 0.000 0.187 412 N C -0.283 175.240 175.510 0.021 0.000 1.107 412 N CA 0.122 53.227 53.050 0.093 0.000 0.918 412 N CB -0.001 38.478 38.487 -0.014 0.000 0.966 412 N HN 0.166 nan 8.380 nan 0.000 0.448 413 D N 0.933 121.366 120.400 0.055 0.000 2.380 413 D HA 0.102 4.743 4.640 0.001 0.000 0.230 413 D C 0.020 176.376 176.300 0.093 0.000 1.154 413 D CA -0.439 53.594 54.000 0.055 0.000 0.859 413 D CB 0.503 41.347 40.800 0.073 0.000 1.045 413 D HN -0.125 nan 8.370 nan 0.000 0.495 414 R N 3.320 123.876 120.500 0.094 0.000 2.609 414 R HA 0.099 4.440 4.340 0.001 0.000 0.326 414 R C -0.286 176.098 176.300 0.139 0.000 1.090 414 R CA -0.725 55.430 56.100 0.093 0.000 1.072 414 R CB -1.295 29.046 30.300 0.069 0.000 1.330 414 R HN 0.435 nan 8.270 nan 0.000 0.572 415 Y N 2.087 122.402 120.300 0.025 0.000 2.480 415 Y HA -0.027 4.524 4.550 0.002 0.000 0.338 415 Y C 1.661 177.583 175.900 0.036 0.000 1.220 415 Y CA -0.756 57.363 58.100 0.032 0.000 1.430 415 Y CB 0.858 39.341 38.460 0.039 0.000 1.311 415 Y HN 0.146 nan 8.280 nan 0.000 0.575 416 L N 2.971 123.949 121.223 -0.408 0.000 2.465 416 L HA 0.261 4.602 4.340 0.001 0.000 0.224 416 L C 0.701 177.293 176.870 -0.464 0.000 1.145 416 L CA 0.713 55.335 54.840 -0.364 0.000 0.834 416 L CB -0.937 41.007 42.059 -0.191 0.000 0.944 416 L HN 0.630 nan 8.230 nan 0.000 0.451 417 A N 2.388 124.727 122.820 -0.801 0.000 2.440 417 A HA 0.509 4.829 4.320 0.001 0.000 0.251 417 A C -2.126 175.345 177.584 -0.188 0.000 1.089 417 A CA -1.165 50.638 52.037 -0.391 0.000 0.779 417 A CB -0.409 18.408 19.000 -0.305 0.000 1.022 417 A HN 0.250 nan 8.150 nan 0.000 0.492 418 P HA 0.284 nan 4.420 nan 0.000 0.274 418 P C -0.326 176.955 177.300 -0.032 0.000 1.246 418 P CA -0.304 62.762 63.100 -0.057 0.000 0.795 418 P CB 0.664 32.339 31.700 -0.042 0.000 1.006 419 L N 0.875 122.092 121.223 -0.010 0.000 2.466 419 L HA 0.221 4.562 4.340 0.001 0.000 0.257 419 L C 0.968 177.839 176.870 0.002 0.000 1.189 419 L CA 0.132 54.973 54.840 0.001 0.000 0.813 419 L CB 0.087 42.153 42.059 0.013 0.000 1.118 419 L HN 0.386 nan 8.230 nan 0.000 0.471 420 D N 1.712 122.117 120.400 0.007 0.000 2.440 420 D HA 0.233 4.874 4.640 0.001 0.000 0.239 420 D C -1.835 174.498 176.300 0.055 0.000 1.084 420 D CA -2.105 51.909 54.000 0.024 0.000 0.843 420 D CB 1.865 42.669 40.800 0.007 0.000 1.097 420 D HN 0.108 nan 8.370 nan 0.000 0.531 421 P HA -0.087 nan 4.420 nan 0.000 0.220 421 P C 0.082 177.574 177.300 0.320 0.000 1.144 421 P CA 0.991 64.205 63.100 0.190 0.000 0.800 421 P CB 0.228 32.011 31.700 0.139 0.000 0.772 422 N N -2.237 116.609 118.700 0.243 0.000 2.235 422 N HA 0.159 4.900 4.740 0.001 0.000 0.209 422 N C -0.558 175.154 175.510 0.336 0.000 1.122 422 N CA -0.247 53.002 53.050 0.332 0.000 0.845 422 N CB 0.009 38.617 38.487 0.202 0.000 1.004 422 N HN 0.054 nan 8.380 nan 0.000 0.499 423 F N -0.712 119.141 119.950 -0.162 0.000 2.547 423 F HA 0.593 5.121 4.527 0.001 0.000 0.316 423 F C 0.852 176.114 175.800 -0.897 0.000 1.121 423 F CA -0.913 56.879 58.000 -0.346 0.000 0.911 423 F CB 1.617 40.496 39.000 -0.201 0.000 1.179 423 F HN -0.098 nan 8.300 nan 0.000 0.443 424 G N 1.508 109.511 108.800 -1.328 0.000 2.763 424 G HA2 0.386 4.347 3.960 0.001 0.000 0.205 424 G HA3 0.386 4.347 3.960 0.001 0.000 0.205 424 G C 0.799 175.199 174.900 -0.832 0.000 1.137 424 G CA 0.205 44.698 45.100 -1.010 0.000 0.839 424 G HN 1.703 nan 8.290 nan 0.000 0.596 425 G N -0.960 107.154 108.800 -1.144 0.000 2.207 425 G HA2 0.036 3.997 3.960 0.001 0.000 0.216 425 G HA3 0.036 3.997 3.960 0.001 0.000 0.216 425 G C -0.379 174.405 174.900 -0.194 0.000 1.053 425 G CA -0.020 44.677 45.100 -0.672 0.000 0.764 425 G HN 1.122 nan 8.290 nan 0.000 0.495 426 V N -0.773 119.037 119.914 -0.172 0.000 2.760 426 V HA 0.975 5.096 4.120 0.001 0.000 0.309 426 V C 0.541 176.614 176.094 -0.035 0.000 1.077 426 V CA 0.008 62.284 62.300 -0.040 0.000 0.910 426 V CB 1.968 33.782 31.823 -0.015 0.000 1.008 426 V HN 1.329 nan 8.190 nan 0.000 0.424 427 G N 3.365 112.141 108.800 -0.040 0.000 2.692 427 G HA2 0.879 4.840 3.960 0.001 0.000 0.291 427 G HA3 0.879 4.840 3.960 0.001 0.000 0.291 427 G C -1.504 173.494 174.900 0.164 0.000 1.423 427 G CA -0.950 44.191 45.100 0.068 0.000 0.843 427 G HN 0.904 nan 8.290 nan 0.000 0.486 428 R N -1.907 118.858 120.500 0.443 0.000 2.663 428 R HA 0.776 5.117 4.340 0.001 0.000 0.267 428 R C -1.540 174.961 176.300 0.336 0.000 1.038 428 R CA -0.863 55.477 56.100 0.401 0.000 0.886 428 R CB 1.410 31.887 30.300 0.296 0.000 1.249 428 R HN 0.997 nan 8.270 nan 0.000 0.463 429 C N 2.281 121.632 119.300 0.086 0.000 3.090 429 C HA 0.597 5.058 4.460 0.001 0.000 0.347 429 C C -1.552 173.259 174.990 -0.299 0.000 1.147 429 C CA -0.730 58.120 59.018 -0.280 0.000 1.305 429 C CB 1.625 29.076 27.740 -0.480 0.000 1.692 429 C HN 0.902 nan 8.230 nan 0.000 0.506 430 L N 5.390 126.320 121.223 -0.489 0.000 2.264 430 L HA 0.584 4.925 4.340 0.001 0.000 0.289 430 L C 1.098 177.900 176.870 -0.114 0.000 1.044 430 L CA 0.639 55.330 54.840 -0.248 0.000 0.807 430 L CB 1.726 43.585 42.059 -0.333 0.000 1.192 430 L HN 0.955 nan 8.230 nan 0.000 0.425 431 T N 0.431 114.983 114.554 -0.002 0.000 2.906 431 T HA 0.194 4.545 4.350 0.001 0.000 0.320 431 T C 0.130 174.848 174.700 0.029 0.000 1.088 431 T CA -0.453 61.678 62.100 0.052 0.000 1.120 431 T CB 0.371 69.290 68.868 0.085 0.000 1.000 431 T HN 0.687 nan 8.240 nan 0.000 0.550 432 D N 0.693 121.128 120.400 0.058 0.000 2.469 432 D HA 0.230 4.871 4.640 0.001 0.000 0.278 432 D C 1.432 177.772 176.300 0.066 0.000 1.231 432 D CA -0.700 53.332 54.000 0.053 0.000 1.075 432 D CB -0.190 40.647 40.800 0.062 0.000 1.121 432 D HN 0.371 nan 8.370 nan 0.000 0.571 433 S N -1.238 114.500 115.700 0.063 0.000 2.400 433 S HA -0.133 4.338 4.470 0.001 0.000 0.232 433 S C 0.941 175.584 174.600 0.071 0.000 1.025 433 S CA 1.103 59.337 58.200 0.058 0.000 0.993 433 S CB -0.335 62.895 63.200 0.050 0.000 0.808 433 S HN 0.472 nan 8.310 nan 0.000 0.478 434 D N 0.012 120.488 120.400 0.126 0.000 2.325 434 D HA 0.217 4.858 4.640 0.001 0.000 0.225 434 D C 1.151 177.437 176.300 -0.023 0.000 1.096 434 D CA 0.417 54.504 54.000 0.144 0.000 0.844 434 D CB 0.334 41.346 40.800 0.352 0.000 0.925 434 D HN 0.477 nan 8.370 nan 0.000 0.513 435 G N 1.197 109.986 108.800 -0.019 0.000 2.147 435 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 435 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 435 G C -0.166 174.624 174.900 -0.184 0.000 1.005 435 G CA -0.101 44.941 45.100 -0.097 0.000 0.713 435 G HN 0.298 nan 8.290 nan 0.000 0.515 436 Y N -0.134 120.184 120.300 0.030 0.000 2.310 436 Y HA 0.618 5.169 4.550 0.001 0.000 0.326 436 Y C 0.600 176.512 175.900 0.019 0.000 1.151 436 Y CA -0.489 57.603 58.100 -0.013 0.000 1.195 436 Y CB 0.989 39.410 38.460 -0.065 0.000 1.210 436 Y HN 0.438 nan 8.280 nan 0.000 0.483 437 Y N -0.607 119.757 120.300 0.107 0.000 2.609 437 Y HA 0.845 5.395 4.550 0.001 0.000 0.342 437 Y C -0.931 174.941 175.900 -0.046 0.000 1.058 437 Y CA -1.468 56.601 58.100 -0.051 0.000 1.055 437 Y CB 1.713 40.135 38.460 -0.063 0.000 1.292 437 Y HN 0.480 nan 8.280 nan 0.000 0.476 438 S N 1.210 116.832 115.700 -0.129 0.000 2.547 438 S HA 0.826 5.297 4.470 0.001 0.000 0.270 438 S C -2.004 172.513 174.600 -0.139 0.000 1.150 438 S CA -0.675 57.471 58.200 -0.090 0.000 0.850 438 S CB 1.470 64.650 63.200 -0.034 0.000 1.118 438 S HN 0.634 nan 8.310 nan 0.000 0.461 439 F N 0.575 120.733 119.950 0.347 0.000 2.613 439 F HA 0.704 5.232 4.527 0.001 0.000 0.314 439 F C 0.242 176.157 175.800 0.193 0.000 1.075 439 F CA -0.743 57.428 58.000 0.285 0.000 0.945 439 F CB 2.164 41.333 39.000 0.281 0.000 1.310 439 F HN 0.712 nan 8.300 nan 0.000 0.467 440 R N 1.320 122.019 120.500 0.331 0.000 2.476 440 R HA 0.674 5.015 4.340 0.001 0.000 0.305 440 R C -1.091 175.324 176.300 0.192 0.000 0.965 440 R CA 0.031 56.249 56.100 0.196 0.000 0.867 440 R CB 1.935 32.288 30.300 0.089 0.000 1.176 440 R HN 0.911 nan 8.270 nan 0.000 0.447 441 T N 3.051 117.718 114.554 0.189 0.000 2.612 441 T HA 0.546 4.897 4.350 0.001 0.000 0.296 441 T C -1.246 173.517 174.700 0.104 0.000 1.148 441 T CA -0.618 61.599 62.100 0.195 0.000 1.077 441 T CB 0.803 69.799 68.868 0.214 0.000 1.591 441 T HN 0.546 nan 8.240 nan 0.000 0.479 442 I N -0.063 120.516 120.570 0.014 0.000 2.603 442 I HA 0.692 4.863 4.170 0.001 0.000 0.300 442 I C -0.360 175.650 176.117 -0.178 0.000 1.017 442 I CA -1.189 60.025 61.300 -0.143 0.000 1.098 442 I CB 1.677 39.473 38.000 -0.339 0.000 1.279 442 I HN 0.526 nan 8.210 nan 0.000 0.437 443 K N 5.897 126.163 120.400 -0.223 0.000 2.379 443 K HA 0.349 4.670 4.320 0.001 0.000 0.284 443 K C -2.268 174.120 176.600 -0.353 0.000 1.044 443 K CA -1.348 54.711 56.287 -0.380 0.000 0.974 443 K CB 0.559 32.752 32.500 -0.511 0.000 0.962 443 K HN 0.475 nan 8.250 nan 0.000 0.474 444 P HA 0.129 nan 4.420 nan 0.000 0.274 444 P C -0.374 176.804 177.300 -0.202 0.000 1.246 444 P CA -0.459 62.500 63.100 -0.235 0.000 0.795 444 P CB 1.035 32.624 31.700 -0.185 0.000 1.006 445 G N 0.821 109.553 108.800 -0.112 0.000 2.434 445 G HA2 0.561 4.522 3.960 0.001 0.000 0.330 445 G HA3 0.561 4.522 3.960 0.001 0.000 0.330 445 G C -2.591 172.354 174.900 0.076 0.000 1.155 445 G CA -1.599 43.487 45.100 -0.023 0.000 0.917 445 G HN 0.350 nan 8.290 nan 0.000 0.493 446 P HA 0.293 nan 4.420 nan 0.000 0.274 446 P C -1.428 176.037 177.300 0.275 0.000 1.256 446 P CA -0.047 63.125 63.100 0.120 0.000 0.795 446 P CB 0.620 32.405 31.700 0.142 0.000 1.038 447 Y N -3.424 117.017 120.300 0.235 0.000 2.581 447 Y HA 0.659 5.210 4.550 0.002 0.000 0.337 447 Y C -3.114 172.676 175.900 -0.183 0.000 1.108 447 Y CA -3.309 54.775 58.100 -0.027 0.000 1.033 447 Y CB 0.495 38.875 38.460 -0.133 0.000 1.318 447 Y HN 0.164 nan 8.280 nan 0.000 0.459 448 P HA 0.220 nan 4.420 nan 0.000 0.281 448 P C -1.120 176.106 177.300 -0.124 0.000 1.249 448 P CA 0.173 62.713 63.100 -0.934 0.000 0.810 448 P CB 1.245 32.034 31.700 -1.519 0.000 1.008 449 W N 1.358 122.441 121.300 -0.361 0.000 3.118 449 W HA 0.420 5.080 4.660 0.001 0.000 0.328 449 W C -1.124 175.319 176.519 -0.126 0.000 1.239 449 W CA -1.202 56.067 57.345 -0.128 0.000 1.176 449 W CB 0.569 30.040 29.460 0.018 0.000 1.433 449 W HN 0.212 nan 8.180 nan 0.000 0.562 450 R N 2.825 123.244 120.500 -0.135 0.000 2.893 450 R HA 0.105 4.445 4.340 0.001 0.000 0.243 450 R C -0.092 175.961 176.300 -0.413 0.000 1.481 450 R CA 0.129 56.077 56.100 -0.253 0.000 1.250 450 R CB 0.012 30.253 30.300 -0.098 0.000 1.213 450 R HN 0.499 nan 8.270 nan 0.000 0.609 451 N N 0.676 118.933 118.700 -0.739 0.000 2.871 451 N HA 0.143 4.884 4.740 0.001 0.000 0.204 451 N C 0.587 175.853 175.510 -0.408 0.000 1.233 451 N CA 0.291 52.907 53.050 -0.724 0.000 1.124 451 N CB 0.220 37.844 38.487 -1.438 0.000 1.414 451 N HN 0.352 nan 8.380 nan 0.000 0.511 452 G N -0.389 108.174 108.800 -0.396 0.000 2.580 452 G HA2 0.313 4.273 3.960 0.001 0.000 0.278 452 G HA3 0.313 4.273 3.960 0.001 0.000 0.278 452 G C -1.814 172.960 174.900 -0.210 0.000 1.212 452 G CA -0.768 44.203 45.100 -0.215 0.000 0.939 452 G HN 0.318 nan 8.290 nan 0.000 0.513 453 P HA -0.026 nan 4.420 nan 0.000 0.225 453 P C 0.492 177.747 177.300 -0.075 0.000 1.148 453 P CA 1.056 64.101 63.100 -0.092 0.000 0.779 453 P CB 0.357 32.028 31.700 -0.048 0.000 0.780 454 N N -0.380 118.287 118.700 -0.056 0.000 2.651 454 N HA 0.076 4.817 4.740 0.001 0.000 0.277 454 N C -1.451 174.111 175.510 0.087 0.000 1.787 454 N CA -0.197 52.883 53.050 0.049 0.000 0.818 454 N CB -0.181 38.399 38.487 0.155 0.000 1.316 454 N HN -0.263 nan 8.380 nan 0.000 0.503 455 D N 0.257 120.568 120.400 -0.148 0.000 2.210 455 D HA 0.337 4.978 4.640 0.001 0.000 0.249 455 D C -0.593 175.674 176.300 -0.056 0.000 1.078 455 D CA 0.299 54.245 54.000 -0.090 0.000 0.875 455 D CB 0.698 41.257 40.800 -0.401 0.000 1.175 455 D HN 0.228 nan 8.370 nan 0.000 0.440 456 W N 1.922 123.315 121.300 0.154 0.000 2.781 456 W HA 0.313 4.974 4.660 0.001 0.000 0.333 456 W C 0.175 176.734 176.519 0.066 0.000 1.047 456 W CA -0.903 56.522 57.345 0.133 0.000 1.236 456 W CB 1.134 30.610 29.460 0.026 0.000 1.394 456 W HN -0.112 nan 8.180 nan 0.000 0.466 457 R N 2.926 123.452 120.500 0.045 0.000 2.438 457 R HA 0.325 4.666 4.340 0.001 0.000 0.287 457 R C -2.231 174.025 176.300 -0.073 0.000 1.077 457 R CA -2.315 53.645 56.100 -0.233 0.000 1.034 457 R CB -0.134 29.746 30.300 -0.700 0.000 0.993 457 R HN 0.103 nan 8.270 nan 0.000 0.459 458 P HA 0.022 nan 4.420 nan 0.000 0.270 458 P C -0.597 176.829 177.300 0.209 0.000 1.223 458 P CA -0.170 62.960 63.100 0.050 0.000 0.785 458 P CB 0.463 32.142 31.700 -0.036 0.000 0.923 459 A N 2.648 125.576 122.820 0.181 0.000 2.540 459 A HA 0.330 4.651 4.320 0.001 0.000 0.239 459 A C 0.399 178.200 177.584 0.361 0.000 1.061 459 A CA 0.667 52.809 52.037 0.175 0.000 0.758 459 A CB -0.690 18.338 19.000 0.047 0.000 0.991 459 A HN 0.830 nan 8.150 nan 0.000 0.502 460 H N -0.816 118.328 119.070 0.125 0.000 3.003 460 H HA 0.608 5.165 4.556 0.001 0.000 0.327 460 H C -1.993 173.227 175.328 -0.180 0.000 1.353 460 H CA -1.071 54.895 56.048 -0.138 0.000 1.142 460 H CB 0.817 30.348 29.762 -0.386 0.000 1.864 460 H HN 0.475 nan 8.280 nan 0.000 0.529 461 I N 2.190 122.576 120.570 -0.306 0.000 2.466 461 I HA 0.193 4.363 4.170 0.001 0.000 0.289 461 I C -0.080 175.787 176.117 -0.415 0.000 1.026 461 I CA -0.666 60.458 61.300 -0.293 0.000 1.078 461 I CB 1.906 39.826 38.000 -0.132 0.000 1.249 461 I HN 0.442 nan 8.210 nan 0.000 0.429 462 H N 5.588 124.318 119.070 -0.566 0.000 2.652 462 H HA 0.348 4.905 4.556 0.002 0.000 0.349 462 H C -1.192 173.681 175.328 -0.758 0.000 1.099 462 H CA 0.441 55.963 56.048 -0.878 0.000 1.417 462 H CB 1.260 29.749 29.762 -2.122 0.000 1.457 462 H HN 0.297 nan 8.280 nan 0.000 0.568 463 F N -0.207 119.493 119.950 -0.418 0.000 2.565 463 F HA 0.433 4.962 4.527 0.002 0.000 0.313 463 F C 0.425 176.243 175.800 0.029 0.000 1.091 463 F CA -0.569 57.342 58.000 -0.148 0.000 0.915 463 F CB 2.454 41.423 39.000 -0.052 0.000 1.208 463 F HN 0.562 nan 8.300 nan 0.000 0.453 464 G N 3.219 112.178 108.800 0.264 0.000 2.590 464 G HA2 0.714 4.675 3.960 0.001 0.000 0.310 464 G HA3 0.714 4.675 3.960 0.001 0.000 0.310 464 G C -1.853 173.166 174.900 0.198 0.000 1.347 464 G CA -0.555 44.699 45.100 0.257 0.000 0.963 464 G HN 0.422 nan 8.290 nan 0.000 0.494 465 I N 1.541 122.210 120.570 0.165 0.000 2.499 465 I HA 0.244 4.415 4.170 0.001 0.000 0.288 465 I C 1.248 177.433 176.117 0.114 0.000 1.048 465 I CA -0.635 60.744 61.300 0.131 0.000 1.062 465 I CB 2.257 40.325 38.000 0.112 0.000 1.238 465 I HN 0.571 nan 8.210 nan 0.000 0.426 466 S N 4.030 119.809 115.700 0.132 0.000 2.345 466 S HA 0.319 4.790 4.470 0.001 0.000 0.219 466 S C 1.189 175.852 174.600 0.105 0.000 1.031 466 S CA 0.512 58.809 58.200 0.161 0.000 0.984 466 S CB -0.678 62.713 63.200 0.318 0.000 0.874 466 S HN 1.439 nan 8.310 nan 0.000 0.451 467 G N 1.805 110.667 108.800 0.102 0.000 2.741 467 G HA2 -0.133 3.827 3.960 0.001 0.000 0.222 467 G HA3 -0.133 3.827 3.960 0.001 0.000 0.222 467 G C -2.267 172.668 174.900 0.059 0.000 1.364 467 G CA -0.261 44.877 45.100 0.064 0.000 0.866 467 G HN 0.386 nan 8.290 nan 0.000 0.555 468 P HA 0.180 nan 4.420 nan 0.000 0.236 468 P C 0.760 178.067 177.300 0.012 0.000 1.177 468 P CA 1.662 64.807 63.100 0.075 0.000 0.773 468 P CB 0.221 32.035 31.700 0.190 0.000 0.878 469 S N -1.155 114.464 115.700 -0.135 0.000 2.656 469 S HA 0.382 4.852 4.470 0.001 0.000 0.273 469 S C 0.777 175.266 174.600 -0.185 0.000 1.168 469 S CA -0.790 57.294 58.200 -0.194 0.000 0.817 469 S CB 0.335 63.274 63.200 -0.435 0.000 1.146 469 S HN -0.024 nan 8.310 nan 0.000 0.475 470 I N -1.213 119.278 120.570 -0.132 0.000 3.111 470 I HA 0.304 4.475 4.170 0.001 0.000 0.272 470 I C 1.992 178.031 176.117 -0.131 0.000 1.268 470 I CA 0.800 62.049 61.300 -0.084 0.000 1.467 470 I CB -0.578 37.401 38.000 -0.036 0.000 1.087 470 I HN 0.643 nan 8.210 nan 0.000 0.467 471 A N 1.924 124.593 122.820 -0.252 0.000 2.014 471 A HA -0.098 4.223 4.320 0.001 0.000 0.218 471 A C 2.423 179.841 177.584 -0.277 0.000 1.163 471 A CA 1.871 53.746 52.037 -0.270 0.000 0.652 471 A CB -0.969 17.821 19.000 -0.351 0.000 0.808 471 A HN 0.612 nan 8.150 nan 0.000 0.449 472 T N -2.404 111.941 114.554 -0.348 0.000 3.051 472 T HA 0.106 4.457 4.350 0.001 0.000 0.255 472 T C 0.946 175.604 174.700 -0.069 0.000 1.085 472 T CA 0.542 62.521 62.100 -0.201 0.000 1.109 472 T CB -0.347 68.395 68.868 -0.209 0.000 0.921 472 T HN 0.306 nan 8.240 nan 0.000 0.488 473 K N 1.706 122.074 120.400 -0.053 0.000 2.527 473 K HA 0.324 4.645 4.320 0.001 0.000 0.278 473 K C -0.784 175.833 176.600 0.029 0.000 0.981 473 K CA -0.329 55.967 56.287 0.015 0.000 1.009 473 K CB -0.042 32.478 32.500 0.033 0.000 0.895 473 K HN 0.388 nan 8.250 nan 0.000 0.493 474 L N 4.382 125.646 121.223 0.068 0.000 2.506 474 L HA 0.565 4.906 4.340 0.001 0.000 0.257 474 L C -1.619 175.327 176.870 0.127 0.000 0.964 474 L CA -0.501 54.391 54.840 0.087 0.000 0.836 474 L CB 1.671 43.790 42.059 0.100 0.000 1.384 474 L HN 0.796 nan 8.230 nan 0.000 0.410 475 I N 2.622 123.273 120.570 0.135 0.000 2.474 475 I HA 0.680 4.851 4.170 0.001 0.000 0.294 475 I C -0.232 175.971 176.117 0.144 0.000 1.005 475 I CA -0.252 61.153 61.300 0.175 0.000 1.113 475 I CB 2.206 40.337 38.000 0.220 0.000 1.289 475 I HN 0.677 nan 8.210 nan 0.000 0.436 476 T N 4.031 118.662 114.554 0.128 0.000 2.681 476 T HA 0.471 4.822 4.350 0.001 0.000 0.296 476 T C -1.739 172.913 174.700 -0.080 0.000 1.157 476 T CA -0.482 61.649 62.100 0.051 0.000 1.025 476 T CB 1.861 70.785 68.868 0.094 0.000 1.441 476 T HN 0.593 nan 8.240 nan 0.000 0.504 477 Q N 0.963 120.604 119.800 -0.266 0.000 2.372 477 Q HA 0.605 4.946 4.340 0.001 0.000 0.273 477 Q C -1.364 174.104 176.000 -0.887 0.000 1.078 477 Q CA -0.722 54.706 55.803 -0.626 0.000 0.806 477 Q CB 3.010 31.224 28.738 -0.873 0.000 1.332 477 Q HN 0.599 nan 8.270 nan 0.000 0.435 478 L N 2.296 122.902 121.223 -1.028 0.000 2.309 478 L HA 0.546 4.887 4.340 0.001 0.000 0.282 478 L C -1.626 174.508 176.870 -1.227 0.000 1.036 478 L CA -0.464 53.586 54.840 -1.316 0.000 0.806 478 L CB 0.553 41.812 42.059 -1.332 0.000 1.220 478 L HN 0.613 nan 8.230 nan 0.000 0.429 479 Y N 3.234 123.139 120.300 -0.658 0.000 2.621 479 Y HA 0.538 5.089 4.550 0.002 0.000 0.334 479 Y C -0.756 174.780 175.900 -0.606 0.000 1.074 479 Y CA -0.692 57.128 58.100 -0.466 0.000 1.149 479 Y CB 1.444 39.761 38.460 -0.239 0.000 1.302 479 Y HN 0.339 nan 8.280 nan 0.000 0.501 480 F N 0.238 120.167 119.950 -0.035 0.000 2.427 480 F HA 0.281 4.808 4.527 0.001 0.000 0.346 480 F C 0.370 176.178 175.800 0.012 0.000 1.120 480 F CA -1.199 56.724 58.000 -0.129 0.000 1.033 480 F CB 1.280 40.100 39.000 -0.300 0.000 1.126 480 F HN 0.444 nan 8.300 nan 0.000 0.462 481 E N 1.948 122.303 120.200 0.257 0.000 2.820 481 E HA 0.159 4.510 4.350 0.001 0.000 0.251 481 E C 1.190 177.894 176.600 0.174 0.000 0.944 481 E CA 1.271 57.799 56.400 0.213 0.000 0.955 481 E CB 0.098 29.963 29.700 0.275 0.000 0.904 481 E HN 0.952 nan 8.360 nan 0.000 0.513 482 G N 4.024 112.886 108.800 0.102 0.000 2.179 482 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 482 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 482 G C 0.037 174.964 174.900 0.045 0.000 0.977 482 G CA 0.159 45.298 45.100 0.065 0.000 0.641 482 G HN 0.735 nan 8.290 nan 0.000 0.533 483 D N 1.364 121.798 120.400 0.057 0.000 2.434 483 D HA 0.258 4.899 4.640 0.001 0.000 0.252 483 D C 0.092 176.384 176.300 -0.012 0.000 1.185 483 D CA -1.202 52.813 54.000 0.026 0.000 0.886 483 D CB 1.215 42.049 40.800 0.057 0.000 1.148 483 D HN 0.227 nan 8.370 nan 0.000 0.483 484 P HA -0.084 nan 4.420 nan 0.000 0.230 484 P C 1.555 178.825 177.300 -0.051 0.000 1.158 484 P CA 0.562 63.639 63.100 -0.039 0.000 0.769 484 P CB 0.321 31.996 31.700 -0.041 0.000 0.807 485 L N -1.206 119.986 121.223 -0.052 0.000 2.418 485 L HA -0.003 4.338 4.340 0.001 0.000 0.218 485 L C 2.560 179.374 176.870 -0.093 0.000 1.125 485 L CA 0.378 55.186 54.840 -0.053 0.000 0.835 485 L CB -0.596 41.448 42.059 -0.026 0.000 0.953 485 L HN -0.147 nan 8.230 nan 0.000 0.454 486 I N 0.731 121.224 120.570 -0.129 0.000 2.113 486 I HA -0.267 3.904 4.170 0.001 0.000 0.242 486 I C -0.339 175.658 176.117 -0.200 0.000 1.064 486 I CA 1.781 62.943 61.300 -0.231 0.000 1.320 486 I CB -1.344 36.518 38.000 -0.230 0.000 1.028 486 I HN 0.228 nan 8.210 nan 0.000 0.406 487 P HA -0.098 nan 4.420 nan 0.000 0.222 487 P C 1.476 178.728 177.300 -0.079 0.000 1.147 487 P CA 1.379 64.420 63.100 -0.099 0.000 0.790 487 P CB 0.011 31.670 31.700 -0.067 0.000 0.780 488 M N -2.537 117.023 119.600 -0.066 0.000 2.428 488 M HA 0.072 4.553 4.480 0.001 0.000 0.239 488 M C 0.553 176.844 176.300 -0.016 0.000 1.121 488 M CA -0.097 55.186 55.300 -0.029 0.000 1.019 488 M CB 0.002 32.600 32.600 -0.004 0.000 1.485 488 M HN -0.078 nan 8.290 nan 0.000 0.484 489 C N 2.239 121.503 119.300 -0.060 0.000 2.435 489 C HA 0.269 4.730 4.460 0.001 0.000 0.375 489 C C -1.215 173.753 174.990 -0.036 0.000 1.281 489 C CA -1.559 57.439 59.018 -0.034 0.000 1.963 489 C CB 0.607 28.262 27.740 -0.142 0.000 2.490 489 C HN 0.254 nan 8.230 nan 0.000 0.557 490 P HA -0.029 nan 4.420 nan 0.000 0.221 490 P C 1.351 178.637 177.300 -0.023 0.000 1.150 490 P CA 1.356 64.491 63.100 0.058 0.000 0.800 490 P CB 0.076 31.870 31.700 0.157 0.000 0.787 491 I N -1.358 119.115 120.570 -0.161 0.000 2.233 491 I HA -0.171 4.000 4.170 0.001 0.000 0.243 491 I C 2.184 178.184 176.117 -0.195 0.000 1.093 491 I CA 1.070 62.170 61.300 -0.334 0.000 1.380 491 I CB -0.739 36.910 38.000 -0.584 0.000 1.067 491 I HN -0.197 nan 8.210 nan 0.000 0.413 492 V N 1.263 121.040 119.914 -0.229 0.000 2.252 492 V HA -0.334 3.787 4.120 0.001 0.000 0.249 492 V C 2.210 178.213 176.094 -0.152 0.000 1.056 492 V CA 1.977 64.129 62.300 -0.247 0.000 1.022 492 V CB -0.761 30.820 31.823 -0.404 0.000 0.641 492 V HN 0.405 nan 8.190 nan 0.000 0.445 493 K N 0.980 121.308 120.400 -0.119 0.000 2.520 493 K HA -0.119 4.202 4.320 0.001 0.000 0.197 493 K C 2.077 178.654 176.600 -0.038 0.000 1.043 493 K CA 1.284 57.527 56.287 -0.073 0.000 0.944 493 K CB -0.336 32.134 32.500 -0.049 0.000 0.770 493 K HN 0.704 nan 8.250 nan 0.000 0.480 494 S N 0.722 116.406 115.700 -0.027 0.000 2.474 494 S HA -0.055 4.416 4.470 0.001 0.000 0.235 494 S C 0.917 175.512 174.600 -0.009 0.000 0.997 494 S CA 0.371 58.586 58.200 0.024 0.000 0.949 494 S CB -0.357 62.883 63.200 0.066 0.000 0.766 494 S HN 0.176 nan 8.310 nan 0.000 0.517 495 I N 2.227 122.760 120.570 -0.060 0.000 2.308 495 I HA 0.254 4.424 4.170 0.001 0.000 0.293 495 I C 1.556 177.600 176.117 -0.120 0.000 1.078 495 I CA -0.324 60.906 61.300 -0.117 0.000 1.292 495 I CB 0.883 38.772 38.000 -0.185 0.000 1.423 495 I HN 0.216 nan 8.210 nan 0.000 0.493 496 A N 5.737 128.499 122.820 -0.096 0.000 1.908 496 A HA -0.211 4.110 4.320 0.001 0.000 0.218 496 A C 1.182 178.706 177.584 -0.099 0.000 1.181 496 A CA 1.240 53.234 52.037 -0.072 0.000 0.627 496 A CB -0.449 18.532 19.000 -0.032 0.000 0.818 496 A HN 0.813 nan 8.150 nan 0.000 0.445 497 N N -0.331 118.273 118.700 -0.160 0.000 2.422 497 N HA 0.286 5.027 4.740 0.001 0.000 0.264 497 N C -2.149 173.234 175.510 -0.211 0.000 1.063 497 N CA -1.706 51.244 53.050 -0.167 0.000 0.959 497 N CB 1.385 39.752 38.487 -0.200 0.000 1.087 497 N HN -0.098 nan 8.380 nan 0.000 0.483 498 P HA -0.153 nan 4.420 nan 0.000 0.217 498 P C 0.254 177.486 177.300 -0.113 0.000 1.148 498 P CA 1.270 64.306 63.100 -0.105 0.000 0.828 498 P CB 0.262 31.929 31.700 -0.054 0.000 0.783 499 E N -0.710 119.432 120.200 -0.096 0.000 2.150 499 E HA -0.104 4.247 4.350 0.001 0.000 0.193 499 E C 2.089 178.600 176.600 -0.148 0.000 0.985 499 E CA 1.152 57.541 56.400 -0.017 0.000 0.814 499 E CB -0.554 29.245 29.700 0.164 0.000 0.752 499 E HN 0.157 nan 8.360 nan 0.000 0.466 500 A N 0.466 122.918 122.820 -0.614 0.000 1.930 500 A HA -0.113 4.208 4.320 0.001 0.000 0.217 500 A C 2.402 179.756 177.584 -0.384 0.000 1.175 500 A CA 0.914 52.375 52.037 -0.961 0.000 0.627 500 A CB -0.460 17.601 19.000 -1.564 0.000 0.815 500 A HN 0.129 nan 8.150 nan 0.000 0.443 501 V N 0.180 119.931 119.914 -0.271 0.000 2.343 501 V HA -0.267 3.854 4.120 0.001 0.000 0.247 501 V C 2.631 178.691 176.094 -0.057 0.000 1.051 501 V CA 1.955 64.168 62.300 -0.146 0.000 1.036 501 V CB -0.769 30.965 31.823 -0.147 0.000 0.654 501 V HN 0.536 nan 8.190 nan 0.000 0.451 502 Q N -0.259 119.517 119.800 -0.040 0.000 2.234 502 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 502 Q C 2.218 178.258 176.000 0.066 0.000 0.980 502 Q CA 1.451 57.266 55.803 0.020 0.000 0.869 502 Q CB -0.348 28.407 28.738 0.029 0.000 0.912 502 Q HN 0.691 nan 8.270 nan 0.000 0.436 503 Q N -0.304 119.539 119.800 0.071 0.000 2.364 503 Q HA 0.001 4.342 4.340 0.001 0.000 0.207 503 Q C 1.521 177.632 176.000 0.184 0.000 0.970 503 Q CA 0.475 56.349 55.803 0.118 0.000 0.888 503 Q CB 0.228 29.056 28.738 0.151 0.000 0.951 503 Q HN 0.358 nan 8.270 nan 0.000 0.469 504 L N 0.390 121.714 121.223 0.168 0.000 2.607 504 L HA 0.224 4.565 4.340 0.001 0.000 0.228 504 L C 0.274 177.206 176.870 0.104 0.000 1.123 504 L CA -0.095 54.872 54.840 0.211 0.000 0.890 504 L CB 0.381 42.546 42.059 0.176 0.000 1.103 504 L HN 0.093 nan 8.230 nan 0.000 0.468 505 I N 0.903 121.550 120.570 0.129 0.000 2.304 505 I HA 0.273 4.444 4.170 0.001 0.000 0.291 505 I C 0.632 176.806 176.117 0.095 0.000 1.018 505 I CA -0.346 60.991 61.300 0.061 0.000 1.260 505 I CB 1.410 39.453 38.000 0.070 0.000 1.390 505 I HN -0.032 nan 8.210 nan 0.000 0.475 506 A N 8.087 130.887 122.820 -0.033 0.000 2.388 506 A HA 0.418 4.739 4.320 0.001 0.000 0.257 506 A C -0.037 177.712 177.584 0.274 0.000 1.095 506 A CA -0.488 51.621 52.037 0.120 0.000 0.791 506 A CB 0.333 19.263 19.000 -0.117 0.000 1.029 506 A HN 0.665 nan 8.150 nan 0.000 0.489 507 K N 2.243 122.809 120.400 0.276 0.000 2.159 507 K HA 0.386 4.707 4.320 0.001 0.000 0.266 507 K C -0.681 175.980 176.600 0.103 0.000 0.975 507 K CA -0.878 55.536 56.287 0.212 0.000 0.865 507 K CB 1.717 34.287 32.500 0.117 0.000 1.087 507 K HN 0.546 nan 8.250 nan 0.000 0.446 508 L N 2.269 123.445 121.223 -0.079 0.000 2.540 508 L HA -0.047 4.294 4.340 0.001 0.000 0.276 508 L C -0.277 176.437 176.870 -0.260 0.000 1.212 508 L CA 0.937 55.456 54.840 -0.535 0.000 0.893 508 L CB -0.052 41.823 42.059 -0.307 0.000 1.138 508 L HN 0.601 nan 8.230 nan 0.000 0.491 509 D N 5.180 125.410 120.400 -0.282 0.000 2.432 509 D HA 0.167 4.807 4.640 0.001 0.000 0.265 509 D C 0.822 177.060 176.300 -0.103 0.000 1.160 509 D CA -0.389 53.540 54.000 -0.118 0.000 0.911 509 D CB 0.687 41.457 40.800 -0.050 0.000 1.052 509 D HN 0.518 nan 8.370 nan 0.000 0.508 510 M N 1.369 120.916 119.600 -0.088 0.000 2.358 510 M HA -0.106 4.375 4.480 0.001 0.000 0.264 510 M C 1.208 177.484 176.300 -0.041 0.000 1.064 510 M CA 0.747 56.008 55.300 -0.064 0.000 1.093 510 M CB -0.603 31.967 32.600 -0.051 0.000 1.401 510 M HN 0.379 nan 8.290 nan 0.000 0.440 511 N N 0.549 119.227 118.700 -0.036 0.000 2.244 511 N HA -0.139 4.602 4.740 0.001 0.000 0.183 511 N C 1.211 176.706 175.510 -0.025 0.000 1.016 511 N CA 1.067 54.101 53.050 -0.027 0.000 0.866 511 N CB -0.391 38.083 38.487 -0.023 0.000 0.980 511 N HN 0.367 nan 8.380 nan 0.000 0.430 512 N N 0.365 119.050 118.700 -0.025 0.000 2.280 512 N HA 0.147 4.888 4.740 0.001 0.000 0.192 512 N C -0.302 175.204 175.510 -0.007 0.000 1.109 512 N CA -0.166 52.874 53.050 -0.017 0.000 0.855 512 N CB 0.252 38.734 38.487 -0.009 0.000 0.974 512 N HN 0.149 nan 8.380 nan 0.000 0.482 513 A N 0.195 123.007 122.820 -0.014 0.000 2.386 513 A HA 0.321 4.642 4.320 0.001 0.000 0.248 513 A C -0.108 177.476 177.584 -0.000 0.000 1.082 513 A CA -0.221 51.812 52.037 -0.006 0.000 0.789 513 A CB 0.167 19.154 19.000 -0.021 0.000 1.025 513 A HN 0.226 nan 8.150 nan 0.000 0.490 514 N N 1.797 120.502 118.700 0.008 0.000 2.457 514 N HA 0.388 5.129 4.740 0.001 0.000 0.250 514 N C -2.852 172.660 175.510 0.004 0.000 0.982 514 N CA -1.437 51.617 53.050 0.007 0.000 0.941 514 N CB 1.018 39.514 38.487 0.014 0.000 1.120 514 N HN 0.280 nan 8.380 nan 0.000 0.505 515 P HA -0.006 nan 4.420 nan 0.000 0.263 515 P C 0.475 177.775 177.300 0.001 0.000 1.175 515 P CA 0.265 63.364 63.100 -0.002 0.000 0.761 515 P CB 0.386 32.084 31.700 -0.003 0.000 0.794 516 M N -0.321 119.278 119.600 -0.000 0.000 2.856 516 M HA -0.254 4.227 4.480 0.001 0.000 0.189 516 M C 0.331 176.633 176.300 0.003 0.000 0.612 516 M CA 1.508 56.808 55.300 0.001 0.000 0.673 516 M CB -2.233 30.367 32.600 0.000 0.000 2.440 516 M HN 0.516 nan 8.290 nan 0.000 0.437 517 D N -0.295 120.109 120.400 0.006 0.000 3.018 517 D HA 0.217 4.858 4.640 0.001 0.000 0.198 517 D C 0.190 176.498 176.300 0.014 0.000 1.474 517 D CA 1.520 55.526 54.000 0.009 0.000 1.429 517 D CB 0.711 41.518 40.800 0.011 0.000 1.289 517 D HN 0.592 nan 8.370 nan 0.000 0.310 518 C N 0.712 120.024 119.300 0.019 0.000 3.086 518 C HA 0.810 5.271 4.460 0.001 0.000 0.311 518 C C -0.075 174.934 174.990 0.033 0.000 1.260 518 C CA -1.259 57.778 59.018 0.031 0.000 1.426 518 C CB 0.315 28.083 27.740 0.046 0.000 1.826 518 C HN 0.347 nan 8.230 nan 0.000 0.474 519 L N 1.862 123.113 121.223 0.046 0.000 2.469 519 L HA 0.798 5.139 4.340 0.001 0.000 0.253 519 L C 0.688 177.599 176.870 0.069 0.000 1.143 519 L CA -0.067 54.792 54.840 0.032 0.000 0.804 519 L CB 1.107 43.183 42.059 0.029 0.000 1.214 519 L HN 1.087 nan 8.230 nan 0.000 0.476 520 A N 0.128 122.950 122.820 0.003 0.000 2.515 520 A HA 0.729 5.050 4.320 0.001 0.000 0.298 520 A C -1.904 175.622 177.584 -0.097 0.000 1.059 520 A CA -0.338 51.734 52.037 0.058 0.000 0.698 520 A CB 1.205 20.227 19.000 0.038 0.000 1.289 520 A HN 0.484 nan 8.150 nan 0.000 0.404 521 Y N -0.008 120.382 120.300 0.150 0.000 2.462 521 Y HA 0.702 5.252 4.550 0.001 0.000 0.346 521 Y C 0.247 176.236 175.900 0.148 0.000 0.976 521 Y CA -0.423 57.776 58.100 0.164 0.000 1.044 521 Y CB 2.290 40.891 38.460 0.235 0.000 1.230 521 Y HN 0.808 nan 8.280 nan 0.000 0.455 522 R N 2.603 123.260 120.500 0.262 0.000 2.445 522 R HA 0.615 4.956 4.340 0.001 0.000 0.308 522 R C -2.318 174.154 176.300 0.287 0.000 0.961 522 R CA -0.573 55.647 56.100 0.201 0.000 0.862 522 R CB 0.699 31.066 30.300 0.112 0.000 1.144 522 R HN 0.533 nan 8.270 nan 0.000 0.447 523 F N 4.176 124.167 119.950 0.068 0.000 2.745 523 F HA 0.419 4.947 4.527 0.001 0.000 0.343 523 F C -1.509 174.324 175.800 0.055 0.000 1.196 523 F CA -0.955 57.055 58.000 0.017 0.000 1.021 523 F CB 1.354 40.311 39.000 -0.072 0.000 1.297 523 F HN 0.566 nan 8.300 nan 0.000 0.486 524 D N 6.351 126.515 120.400 -0.393 0.000 2.193 524 D HA 0.540 5.181 4.640 0.001 0.000 0.249 524 D C -0.251 175.703 176.300 -0.576 0.000 1.034 524 D CA 0.064 53.865 54.000 -0.332 0.000 0.902 524 D CB 2.535 43.234 40.800 -0.168 0.000 1.182 524 D HN 0.429 nan 8.370 nan 0.000 0.436 525 I N 0.706 121.053 120.570 -0.371 0.000 2.509 525 I HA 0.296 4.467 4.170 0.001 0.000 0.293 525 I C -0.548 175.472 176.117 -0.162 0.000 1.020 525 I CA -1.032 60.062 61.300 -0.343 0.000 1.088 525 I CB 2.301 40.134 38.000 -0.279 0.000 1.267 525 I HN -0.101 nan 8.210 nan 0.000 0.430 526 V N 6.652 126.499 119.914 -0.112 0.000 2.378 526 V HA 0.447 4.568 4.120 0.001 0.000 0.288 526 V C 0.068 176.156 176.094 -0.011 0.000 1.016 526 V CA -0.483 61.783 62.300 -0.056 0.000 0.840 526 V CB 1.417 33.203 31.823 -0.061 0.000 0.994 526 V HN 0.479 nan 8.190 nan 0.000 0.431 527 L N 3.741 124.971 121.223 0.011 0.000 2.400 527 L HA 0.613 4.954 4.340 0.001 0.000 0.264 527 L C 0.752 177.660 176.870 0.063 0.000 1.061 527 L CA -1.039 53.828 54.840 0.046 0.000 0.799 527 L CB 0.861 42.950 42.059 0.051 0.000 1.240 527 L HN 0.502 nan 8.230 nan 0.000 0.461 528 R N 0.443 120.997 120.500 0.090 0.000 2.566 528 R HA 0.046 4.386 4.340 0.001 0.000 0.273 528 R C 0.287 176.711 176.300 0.205 0.000 0.981 528 R CA 0.119 56.298 56.100 0.132 0.000 1.091 528 R CB -0.039 30.363 30.300 0.170 0.000 0.924 528 R HN 0.817 nan 8.270 nan 0.000 0.411 529 G N 1.870 110.727 108.800 0.095 0.000 2.441 529 G HA2 0.005 3.966 3.960 0.001 0.000 0.243 529 G HA3 0.005 3.966 3.960 0.001 0.000 0.243 529 G C -0.616 174.466 174.900 0.303 0.000 1.281 529 G CA -0.320 44.848 45.100 0.113 0.000 0.854 529 G HN 0.559 nan 8.290 nan 0.000 0.560 530 Q N 0.659 120.643 119.800 0.305 0.000 2.312 530 Q HA 0.616 4.957 4.340 0.001 0.000 0.263 530 Q C 0.002 175.919 176.000 -0.139 0.000 0.995 530 Q CA -0.943 54.787 55.803 -0.122 0.000 0.853 530 Q CB 1.371 30.042 28.738 -0.112 0.000 1.300 530 Q HN 0.790 nan 8.270 nan 0.000 0.448 531 R N -0.371 119.955 120.500 -0.290 0.000 2.799 531 R HA 0.745 5.086 4.340 0.001 0.000 0.270 531 R C -1.231 174.891 176.300 -0.296 0.000 1.010 531 R CA -0.928 54.991 56.100 -0.302 0.000 0.916 531 R CB 0.636 30.783 30.300 -0.255 0.000 1.228 531 R HN 0.431 nan 8.270 nan 0.000 0.469 532 K N 0.416 120.664 120.400 -0.253 0.000 2.126 532 K HA 0.324 4.645 4.320 0.001 0.000 0.257 532 K C 0.287 176.737 176.600 -0.251 0.000 1.007 532 K CA -0.023 56.137 56.287 -0.211 0.000 0.928 532 K CB 0.305 32.711 32.500 -0.157 0.000 1.013 532 K HN 0.767 nan 8.250 nan 0.000 0.473 533 T N -0.456 113.979 114.554 -0.199 0.000 2.860 533 T HA 0.493 4.843 4.350 0.001 0.000 0.299 533 T C -0.001 174.605 174.700 -0.156 0.000 1.045 533 T CA 0.075 62.055 62.100 -0.199 0.000 1.071 533 T CB 0.162 68.966 68.868 -0.106 0.000 0.985 533 T HN 1.077 nan 8.240 nan 0.000 0.537 534 H N -1.027 118.010 119.070 -0.055 0.000 2.954 534 H HA 0.458 5.014 4.556 0.001 0.000 0.361 534 H C -0.353 174.983 175.328 0.014 0.000 1.122 534 H CA -2.635 53.325 56.048 -0.146 0.000 1.217 534 H CB -0.206 29.497 29.762 -0.099 0.000 1.776 534 H HN 0.587 nan 8.280 nan 0.000 0.533 535 F N -0.987 119.050 119.950 0.145 0.000 3.093 535 F HA -0.282 4.246 4.527 0.001 0.000 0.283 535 F C 0.691 176.534 175.800 0.072 0.000 0.848 535 F CA 1.286 59.329 58.000 0.071 0.000 1.059 535 F CB -1.759 37.251 39.000 0.017 0.000 1.191 535 F HN 0.715 nan 8.300 nan 0.000 0.514 536 E N 0.000 120.302 120.200 0.171 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.471 56.400 0.119 0.000 0.976 536 E CB 0.000 29.740 29.700 0.067 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440