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 3pcj_1_Q 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 0.000 177.294 177.300 -0.009 0.000 1.155 301 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 301 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 302 A N -0.187 122.626 122.820 -0.013 0.000 2.386 302 A HA 0.614 4.936 4.320 0.003 0.000 0.248 302 A C 0.330 177.914 177.584 -0.001 0.000 1.082 302 A CA 0.808 52.840 52.037 -0.009 0.000 0.789 302 A CB -0.137 18.855 19.000 -0.012 0.000 1.025 302 A HN 1.012 nan 8.150 nan 0.000 0.490 303 Q N 0.449 120.252 119.800 0.004 0.000 2.397 303 Q HA 0.529 4.870 4.340 0.003 0.000 0.275 303 Q C -1.016 174.993 176.000 0.015 0.000 1.090 303 Q CA -0.432 55.375 55.803 0.006 0.000 0.809 303 Q CB 1.267 30.004 28.738 -0.001 0.000 1.362 303 Q HN 0.853 nan 8.270 nan 0.000 0.431 304 D N 0.742 121.150 120.400 0.013 0.000 2.435 304 D HA 0.193 4.835 4.640 0.003 0.000 0.230 304 D C 0.176 176.476 176.300 -0.002 0.000 1.215 304 D CA 0.257 54.268 54.000 0.019 0.000 0.947 304 D CB 0.277 41.087 40.800 0.017 0.000 1.048 304 D HN 0.631 nan 8.370 nan 0.000 0.512 305 N N 0.618 119.313 118.700 -0.009 0.000 2.145 305 N HA 0.103 4.845 4.740 0.003 0.000 0.219 305 N C -0.460 175.000 175.510 -0.083 0.000 1.266 305 N CA -0.439 52.587 53.050 -0.041 0.000 0.902 305 N CB 0.763 39.228 38.487 -0.036 0.000 1.078 305 N HN 0.011 nan 8.380 nan 0.000 0.513 306 S N -0.060 115.589 115.700 -0.086 0.000 2.638 306 S HA 0.661 5.132 4.470 0.003 0.000 0.302 306 S C -0.992 173.469 174.600 -0.233 0.000 1.096 306 S CA -0.765 57.302 58.200 -0.221 0.000 0.953 306 S CB 1.753 64.773 63.200 -0.300 0.000 1.107 306 S HN 0.053 nan 8.310 nan 0.000 0.503 307 R N 0.807 121.065 120.500 -0.404 0.000 2.628 307 R HA 0.509 4.851 4.340 0.003 0.000 0.288 307 R C -1.774 174.215 176.300 -0.518 0.000 0.980 307 R CA -0.439 55.495 56.100 -0.277 0.000 0.891 307 R CB 0.974 31.171 30.300 -0.171 0.000 1.188 307 R HN 0.516 nan 8.270 nan 0.000 0.450 308 F N 0.623 120.588 119.950 0.025 0.000 2.443 308 F HA 0.340 4.869 4.527 0.002 0.000 0.335 308 F C 0.806 176.631 175.800 0.042 0.000 1.104 308 F CA -0.980 57.048 58.000 0.046 0.000 1.013 308 F CB 1.474 40.496 39.000 0.037 0.000 1.136 308 F HN 0.017 nan 8.300 nan 0.000 0.470 309 V N 4.859 124.876 119.914 0.172 0.000 2.694 309 V HA -0.082 4.039 4.120 0.003 0.000 0.306 309 V C 0.606 176.759 176.094 0.098 0.000 1.054 309 V CA -0.271 62.081 62.300 0.086 0.000 1.161 309 V CB -0.063 31.756 31.823 -0.006 0.000 0.916 309 V HN 0.344 nan 8.190 nan 0.000 0.490 310 I N 5.105 125.717 120.570 0.070 0.000 2.710 310 I HA 0.074 4.245 4.170 0.003 0.000 0.286 310 I C 1.096 177.256 176.117 0.072 0.000 1.181 310 I CA 0.421 61.764 61.300 0.071 0.000 1.430 310 I CB -0.308 37.725 38.000 0.057 0.000 1.367 310 I HN 0.629 nan 8.210 nan 0.000 0.577 311 R N 3.401 123.955 120.500 0.090 0.000 2.590 311 R HA 0.004 4.346 4.340 0.003 0.000 0.274 311 R C -0.076 176.311 176.300 0.145 0.000 1.061 311 R CA -0.294 55.886 56.100 0.133 0.000 1.081 311 R CB 0.355 30.723 30.300 0.113 0.000 0.984 311 R HN 0.473 nan 8.270 nan 0.000 0.448 312 D N 2.695 123.211 120.400 0.193 0.000 2.441 312 D HA 0.053 4.695 4.640 0.003 0.000 0.221 312 D C 0.373 176.858 176.300 0.309 0.000 1.156 312 D CA -0.107 54.002 54.000 0.183 0.000 0.896 312 D CB 0.544 41.405 40.800 0.102 0.000 1.028 312 D HN 0.353 nan 8.370 nan 0.000 0.509 313 R N 2.451 123.084 120.500 0.221 0.000 2.323 313 R HA 0.076 4.417 4.340 0.003 0.000 0.198 313 R C 0.735 177.148 176.300 0.188 0.000 0.988 313 R CA 0.159 56.385 56.100 0.210 0.000 1.041 313 R CB 0.269 30.640 30.300 0.119 0.000 0.926 313 R HN 0.288 nan 8.270 nan 0.000 0.476 314 N N -0.733 118.084 118.700 0.195 0.000 2.254 314 N HA -0.071 4.671 4.740 0.003 0.000 0.190 314 N C 0.687 176.316 175.510 0.198 0.000 1.107 314 N CA 0.313 53.458 53.050 0.159 0.000 0.869 314 N CB 0.269 38.834 38.487 0.130 0.000 0.983 314 N HN 0.399 nan 8.380 nan 0.000 0.487 315 W N 1.512 122.833 121.300 0.034 0.000 2.574 315 W HA 0.051 4.711 4.660 0.001 0.000 0.282 315 W C 0.209 176.702 176.519 -0.044 0.000 1.197 315 W CA 0.587 57.911 57.345 -0.035 0.000 1.376 315 W CB -0.033 29.364 29.460 -0.104 0.000 1.091 315 W HN -0.026 nan 8.180 nan 0.000 0.569 316 H N 1.582 120.739 119.070 0.145 0.000 2.607 316 H HA 0.133 4.691 4.556 0.003 0.000 0.367 316 H C -1.801 173.526 175.328 -0.002 0.000 1.181 316 H CA -0.962 55.112 56.048 0.043 0.000 1.402 316 H CB 0.263 30.091 29.762 0.109 0.000 1.474 316 H HN -0.159 nan 8.280 nan 0.000 0.596 317 P HA 0.010 nan 4.420 nan 0.000 0.271 317 P C 0.100 177.454 177.300 0.090 0.000 1.216 317 P CA -0.332 62.811 63.100 0.071 0.000 0.776 317 P CB 0.999 32.745 31.700 0.076 0.000 0.881 318 K N 1.512 121.954 120.400 0.070 0.000 2.149 318 K HA 0.288 4.609 4.320 0.003 0.000 0.245 318 K C 1.567 178.203 176.600 0.060 0.000 1.024 318 K CA -0.295 56.030 56.287 0.063 0.000 0.899 318 K CB 0.057 32.588 32.500 0.050 0.000 1.038 318 K HN 0.440 nan 8.250 nan 0.000 0.496 319 A N 1.147 123.993 122.820 0.044 0.000 1.873 319 A HA -0.107 4.214 4.320 0.003 0.000 0.215 319 A C 0.756 178.354 177.584 0.024 0.000 1.186 319 A CA 1.086 53.142 52.037 0.032 0.000 0.616 319 A CB -0.223 18.787 19.000 0.017 0.000 0.823 319 A HN 0.411 nan 8.150 nan 0.000 0.442 320 L N 1.862 123.098 121.223 0.022 0.000 2.259 320 L HA 0.458 4.800 4.340 0.003 0.000 0.288 320 L C -0.189 176.702 176.870 0.034 0.000 1.051 320 L CA 0.575 55.424 54.840 0.015 0.000 0.824 320 L CB 0.804 42.868 42.059 0.008 0.000 1.206 320 L HN 0.243 nan 8.230 nan 0.000 0.429 321 T N 2.542 117.125 114.554 0.048 0.000 3.141 321 T HA 0.412 4.763 4.350 0.003 0.000 0.377 321 T C -2.072 172.679 174.700 0.085 0.000 1.258 321 T CA -1.535 60.614 62.100 0.081 0.000 1.263 321 T CB 0.998 69.944 68.868 0.130 0.000 1.066 321 T HN 0.356 nan 8.240 nan 0.000 0.546 322 P HA -0.097 nan 4.420 nan 0.000 0.218 322 P C 0.997 178.333 177.300 0.059 0.000 1.146 322 P CA 1.005 64.127 63.100 0.036 0.000 0.813 322 P CB 0.145 31.857 31.700 0.020 0.000 0.778 323 D N -2.442 118.010 120.400 0.086 0.000 2.219 323 D HA -0.130 4.512 4.640 0.003 0.000 0.205 323 D C 0.492 176.898 176.300 0.177 0.000 0.970 323 D CA 0.835 54.891 54.000 0.092 0.000 0.851 323 D CB -0.560 40.283 40.800 0.073 0.000 0.943 323 D HN 0.204 nan 8.370 nan 0.000 0.488 324 Y N 2.407 122.749 120.300 0.069 0.000 2.650 324 Y HA 0.179 4.731 4.550 0.003 0.000 0.343 324 Y C 1.058 177.012 175.900 0.091 0.000 1.078 324 Y CA -1.075 57.111 58.100 0.143 0.000 1.356 324 Y CB -0.325 38.233 38.460 0.163 0.000 1.204 324 Y HN -0.245 nan 8.280 nan 0.000 0.508 325 K N 1.575 122.068 120.400 0.155 0.000 2.107 325 K HA -0.209 4.113 4.320 0.003 0.000 0.211 325 K C 1.594 178.134 176.600 -0.101 0.000 1.049 325 K CA 2.341 58.631 56.287 0.006 0.000 0.927 325 K CB -0.058 32.441 32.500 -0.001 0.000 0.714 325 K HN 0.527 nan 8.250 nan 0.000 0.452 326 T N 0.470 114.904 114.554 -0.200 0.000 3.007 326 T HA -0.092 4.259 4.350 0.003 0.000 0.270 326 T C 1.900 176.410 174.700 -0.317 0.000 1.107 326 T CA 1.405 63.361 62.100 -0.240 0.000 1.118 326 T CB -0.154 68.599 68.868 -0.191 0.000 0.889 326 T HN 0.402 nan 8.240 nan 0.000 0.506 327 S N 0.645 116.075 115.700 -0.450 0.000 2.522 327 S HA 0.101 4.573 4.470 0.003 0.000 0.227 327 S C 1.943 176.459 174.600 -0.139 0.000 0.986 327 S CA 0.080 58.101 58.200 -0.299 0.000 0.929 327 S CB -0.588 62.432 63.200 -0.301 0.000 0.769 327 S HN 0.486 nan 8.310 nan 0.000 0.529 328 I N 1.872 122.374 120.570 -0.113 0.000 2.142 328 I HA -0.109 4.063 4.170 0.003 0.000 0.240 328 I C 2.868 178.954 176.117 -0.052 0.000 1.078 328 I CA 1.485 62.749 61.300 -0.060 0.000 1.343 328 I CB -0.438 37.536 38.000 -0.044 0.000 1.046 328 I HN 0.475 nan 8.210 nan 0.000 0.405 329 A N 0.091 122.876 122.820 -0.058 0.000 2.218 329 A HA 0.081 4.403 4.320 0.003 0.000 0.209 329 A C 1.737 179.294 177.584 -0.044 0.000 1.168 329 A CA 0.303 52.314 52.037 -0.043 0.000 0.804 329 A CB -0.217 18.761 19.000 -0.036 0.000 0.834 329 A HN 0.330 nan 8.150 nan 0.000 0.482 330 R N 0.554 121.017 120.500 -0.061 0.000 2.633 330 R HA 0.176 4.518 4.340 0.003 0.000 0.348 330 R C -0.568 175.707 176.300 -0.042 0.000 1.100 330 R CA 0.366 56.435 56.100 -0.052 0.000 1.068 330 R CB 0.414 30.677 30.300 -0.062 0.000 1.351 330 R HN 0.455 nan 8.270 nan 0.000 0.575 331 S N -0.003 115.676 115.700 -0.035 0.000 2.500 331 S HA 0.588 5.060 4.470 0.003 0.000 0.301 331 S C -2.618 171.974 174.600 -0.012 0.000 1.092 331 S CA -1.778 56.410 58.200 -0.020 0.000 1.030 331 S CB 2.203 65.391 63.200 -0.020 0.000 1.031 331 S HN -0.134 nan 8.310 nan 0.000 0.483 332 P HA 0.394 nan 4.420 nan 0.000 0.271 332 P C 0.372 177.672 177.300 -0.001 0.000 1.218 332 P CA -0.647 62.451 63.100 -0.003 0.000 0.780 332 P CB 0.538 32.238 31.700 0.000 0.000 0.901 333 R N 0.368 120.867 120.500 -0.001 0.000 2.237 333 R HA 0.129 4.470 4.340 0.003 0.000 0.195 333 R C 0.521 176.824 176.300 0.004 0.000 0.956 333 R CA 0.532 56.633 56.100 0.001 0.000 1.029 333 R CB 0.077 30.377 30.300 -0.000 0.000 0.972 333 R HN 0.575 nan 8.270 nan 0.000 0.493 334 Q N 0.453 120.256 119.800 0.004 0.000 2.306 334 Q HA 0.405 4.747 4.340 0.003 0.000 0.241 334 Q C -0.273 175.732 176.000 0.008 0.000 0.948 334 Q CA -0.267 55.539 55.803 0.005 0.000 0.886 334 Q CB 1.408 30.148 28.738 0.004 0.000 1.227 334 Q HN 0.068 nan 8.270 nan 0.000 0.457 335 A N 2.316 125.141 122.820 0.009 0.000 2.386 335 A HA 0.318 4.639 4.320 0.003 0.000 0.248 335 A C 0.148 177.739 177.584 0.011 0.000 1.082 335 A CA -0.395 51.650 52.037 0.012 0.000 0.789 335 A CB 0.159 19.167 19.000 0.014 0.000 1.025 335 A HN 0.692 nan 8.150 nan 0.000 0.490 336 L N 1.106 122.337 121.223 0.013 0.000 2.452 336 L HA 0.221 4.562 4.340 0.003 0.000 0.267 336 L C -0.253 176.625 176.870 0.013 0.000 1.188 336 L CA -0.448 54.399 54.840 0.011 0.000 0.821 336 L CB 0.684 42.750 42.059 0.012 0.000 1.102 336 L HN 0.406 nan 8.230 nan 0.000 0.470 337 V N 1.565 121.486 119.914 0.011 0.000 2.364 337 V HA 0.157 4.279 4.120 0.003 0.000 0.272 337 V C 0.239 176.341 176.094 0.015 0.000 1.036 337 V CA -0.467 61.841 62.300 0.013 0.000 0.880 337 V CB 1.257 33.086 31.823 0.011 0.000 0.991 337 V HN 0.791 nan 8.190 nan 0.000 0.460 338 S N 6.667 122.378 115.700 0.018 0.000 2.528 338 S HA 0.652 5.124 4.470 0.003 0.000 0.277 338 S C -0.130 174.482 174.600 0.021 0.000 1.297 338 S CA -0.317 57.895 58.200 0.021 0.000 1.052 338 S CB 0.442 63.656 63.200 0.024 0.000 0.917 338 S HN 0.697 nan 8.310 nan 0.000 0.492 339 I N -0.065 120.519 120.570 0.022 0.000 2.730 339 I HA 0.667 4.838 4.170 0.003 0.000 0.298 339 I C -2.614 173.520 176.117 0.028 0.000 1.089 339 I CA -2.687 58.626 61.300 0.023 0.000 1.041 339 I CB 1.479 39.490 38.000 0.019 0.000 1.235 339 I HN 0.325 nan 8.210 nan 0.000 0.423 340 P HA 0.219 nan 4.420 nan 0.000 0.271 340 P C -1.112 176.210 177.300 0.037 0.000 1.218 340 P CA -0.165 62.955 63.100 0.033 0.000 0.780 340 P CB 0.754 32.471 31.700 0.029 0.000 0.901 341 Q N 0.727 120.555 119.800 0.048 0.000 2.352 341 Q HA 0.376 4.718 4.340 0.003 0.000 0.260 341 Q C 0.432 176.462 176.000 0.049 0.000 0.976 341 Q CA 0.075 55.915 55.803 0.061 0.000 0.881 341 Q CB 0.680 29.475 28.738 0.096 0.000 1.235 341 Q HN 0.664 nan 8.270 nan 0.000 0.419 342 S N 0.793 116.522 115.700 0.048 0.000 2.806 342 S HA 0.369 4.841 4.470 0.003 0.000 0.306 342 S C 0.527 175.153 174.600 0.043 0.000 1.167 342 S CA -0.903 57.320 58.200 0.037 0.000 0.847 342 S CB 0.434 63.649 63.200 0.026 0.000 1.216 342 S HN 0.737 nan 8.310 nan 0.000 0.532 343 I N 1.263 121.852 120.570 0.032 0.000 2.423 343 I HA -0.146 4.026 4.170 0.003 0.000 0.254 343 I C 2.040 178.172 176.117 0.025 0.000 1.151 343 I CA 1.472 62.790 61.300 0.031 0.000 1.421 343 I CB -0.286 37.725 38.000 0.019 0.000 1.079 343 I HN 0.716 nan 8.210 nan 0.000 0.431 344 S N 0.430 116.142 115.700 0.020 0.000 2.368 344 S HA -0.167 4.304 4.470 0.003 0.000 0.224 344 S C 1.704 176.309 174.600 0.007 0.000 1.029 344 S CA 1.613 59.820 58.200 0.011 0.000 0.988 344 S CB -0.132 63.073 63.200 0.009 0.000 0.838 344 S HN 0.518 nan 8.310 nan 0.000 0.462 345 E N 0.291 120.501 120.200 0.016 0.000 2.250 345 E HA 0.013 4.365 4.350 0.003 0.000 0.192 345 E C 2.034 178.639 176.600 0.008 0.000 0.986 345 E CA 1.069 57.473 56.400 0.007 0.000 0.849 345 E CB -0.193 29.522 29.700 0.024 0.000 0.797 345 E HN 0.589 nan 8.360 nan 0.000 0.482 346 T N -1.620 112.982 114.554 0.080 0.000 3.144 346 T HA 0.097 4.448 4.350 0.003 0.000 0.249 346 T C 0.690 175.483 174.700 0.155 0.000 1.089 346 T CA 0.250 62.471 62.100 0.201 0.000 0.989 346 T CB -0.396 68.654 68.868 0.302 0.000 0.992 346 T HN 0.128 nan 8.240 nan 0.000 0.540 347 T N -2.388 112.191 114.554 0.043 0.000 2.888 347 T HA 0.824 5.176 4.350 0.003 0.000 0.288 347 T C -0.075 174.606 174.700 -0.031 0.000 1.063 347 T CA -0.477 61.635 62.100 0.019 0.000 1.010 347 T CB 1.908 70.783 68.868 0.012 0.000 1.214 347 T HN 0.602 nan 8.240 nan 0.000 0.533 348 G N 0.364 109.137 108.800 -0.046 0.000 2.466 348 G HA2 0.603 4.565 3.960 0.003 0.000 0.291 348 G HA3 0.603 4.565 3.960 0.003 0.000 0.291 348 G C -3.204 171.617 174.900 -0.131 0.000 1.460 348 G CA -1.024 44.033 45.100 -0.071 0.000 0.791 348 G HN 0.793 nan 8.290 nan 0.000 0.505 349 P HA 0.262 nan 4.420 nan 0.000 0.272 349 P C -0.993 175.942 177.300 -0.609 0.000 1.223 349 P CA -0.432 62.395 63.100 -0.454 0.000 0.784 349 P CB 1.094 32.403 31.700 -0.652 0.000 0.923 350 N N 1.417 119.742 118.700 -0.626 0.000 2.392 350 N HA 0.211 4.953 4.740 0.003 0.000 0.283 350 N C -0.834 174.316 175.510 -0.600 0.000 1.003 350 N CA -0.519 52.260 53.050 -0.453 0.000 0.892 350 N CB 0.453 38.786 38.487 -0.256 0.000 1.193 350 N HN 0.130 nan 8.380 nan 0.000 0.487 351 F N 1.303 121.251 119.950 -0.002 0.000 2.639 351 F HA 0.272 4.800 4.527 0.003 0.000 0.300 351 F C 1.997 177.837 175.800 0.066 0.000 1.109 351 F CA -0.283 57.736 58.000 0.033 0.000 1.335 351 F CB 0.134 39.213 39.000 0.131 0.000 1.014 351 F HN 0.422 nan 8.300 nan 0.000 0.537 352 S N -0.727 115.000 115.700 0.045 0.000 2.400 352 S HA -0.219 4.253 4.470 0.003 0.000 0.232 352 S C 1.382 176.076 174.600 0.156 0.000 1.025 352 S CA 1.505 59.738 58.200 0.054 0.000 0.993 352 S CB -0.514 62.627 63.200 -0.099 0.000 0.808 352 S HN 0.607 nan 8.310 nan 0.000 0.478 353 H N -0.735 118.387 119.070 0.087 0.000 2.551 353 H HA 0.317 4.875 4.556 0.003 0.000 0.271 353 H C 0.101 175.402 175.328 -0.044 0.000 0.984 353 H CA -0.806 55.261 56.048 0.032 0.000 1.164 353 H CB 0.183 29.952 29.762 0.011 0.000 1.437 353 H HN 0.157 nan 8.280 nan 0.000 0.550 354 L N 1.796 122.996 121.223 -0.038 0.000 2.485 354 L HA 0.148 4.490 4.340 0.003 0.000 0.275 354 L C 0.945 177.491 176.870 -0.541 0.000 1.207 354 L CA 0.182 54.821 54.840 -0.335 0.000 0.855 354 L CB 0.582 42.377 42.059 -0.441 0.000 1.114 354 L HN 0.160 nan 8.230 nan 0.000 0.485 355 G N 4.930 113.505 108.800 -0.375 0.000 2.770 355 G HA2 0.297 4.259 3.960 0.003 0.000 0.307 355 G HA3 0.297 4.259 3.960 0.003 0.000 0.307 355 G C -0.548 174.212 174.900 -0.233 0.000 0.863 355 G CA -0.410 44.558 45.100 -0.219 0.000 1.595 355 G HN 0.421 nan 8.290 nan 0.000 0.496 356 F N 1.499 121.478 119.950 0.049 0.000 2.443 356 F HA 0.446 4.974 4.527 0.003 0.000 0.353 356 F C 1.330 177.150 175.800 0.033 0.000 1.101 356 F CA -0.335 57.693 58.000 0.046 0.000 1.226 356 F CB 1.132 40.161 39.000 0.049 0.000 1.140 356 F HN 0.421 nan 8.300 nan 0.000 0.557 357 G N 0.811 109.745 108.800 0.222 0.000 2.572 357 G HA2 0.401 4.363 3.960 0.003 0.000 0.261 357 G HA3 0.401 4.363 3.960 0.003 0.000 0.261 357 G C 0.762 175.726 174.900 0.107 0.000 1.197 357 G CA -0.209 44.955 45.100 0.107 0.000 0.870 357 G HN 0.904 nan 8.290 nan 0.000 0.548 358 A N 0.052 122.845 122.820 -0.044 0.000 1.972 358 A HA -0.053 4.268 4.320 0.003 0.000 0.219 358 A C 1.400 178.972 177.584 -0.020 0.000 1.169 358 A CA 1.271 53.234 52.037 -0.122 0.000 0.635 358 A CB -0.310 18.468 19.000 -0.369 0.000 0.810 358 A HN 0.616 nan 8.150 nan 0.000 0.446 359 H N -0.806 118.364 119.070 0.168 0.000 2.481 359 H HA 0.199 4.756 4.556 0.003 0.000 0.273 359 H C 0.009 175.402 175.328 0.110 0.000 1.145 359 H CA -0.451 55.641 56.048 0.073 0.000 0.964 359 H CB -0.025 29.747 29.762 0.018 0.000 1.722 359 H HN 0.372 nan 8.280 nan 0.000 0.573 360 D N 0.211 120.820 120.400 0.349 0.000 2.178 360 D HA -0.122 4.520 4.640 0.003 0.000 0.201 360 D C 1.653 178.160 176.300 0.345 0.000 0.980 360 D CA 1.217 55.405 54.000 0.313 0.000 0.842 360 D CB 0.018 41.013 40.800 0.325 0.000 0.948 360 D HN 0.764 nan 8.370 nan 0.000 0.472 361 H N -2.344 116.857 119.070 0.218 0.000 2.520 361 H HA 0.290 4.848 4.556 0.003 0.000 0.284 361 H C -0.427 175.091 175.328 0.316 0.000 1.037 361 H CA -0.443 55.793 56.048 0.314 0.000 1.168 361 H CB 0.270 30.040 29.762 0.014 0.000 1.497 361 H HN -0.220 nan 8.280 nan 0.000 0.547 362 D N 1.128 121.391 120.400 -0.229 0.000 2.464 362 D HA 0.094 4.736 4.640 0.003 0.000 0.243 362 D C 0.306 176.608 176.300 0.003 0.000 1.104 362 D CA -0.653 53.251 54.000 -0.161 0.000 0.883 362 D CB 1.060 41.678 40.800 -0.303 0.000 1.050 362 D HN 0.207 nan 8.370 nan 0.000 0.524 363 L N 3.288 124.555 121.223 0.073 0.000 2.622 363 L HA 0.026 4.367 4.340 0.003 0.000 0.233 363 L C 1.855 178.807 176.870 0.136 0.000 1.156 363 L CA 0.459 55.337 54.840 0.064 0.000 0.866 363 L CB -0.245 41.842 42.059 0.047 0.000 0.980 363 L HN 0.440 nan 8.230 nan 0.000 0.448 364 L N -1.512 119.776 121.223 0.108 0.000 2.341 364 L HA 0.031 4.372 4.340 0.003 0.000 0.214 364 L C 1.796 178.697 176.870 0.051 0.000 1.115 364 L CA 1.479 56.382 54.840 0.105 0.000 0.820 364 L CB -0.151 41.944 42.059 0.060 0.000 0.944 364 L HN 0.209 nan 8.230 nan 0.000 0.452 365 L N -1.112 120.105 121.223 -0.010 0.000 2.717 365 L HA 0.132 4.473 4.340 0.003 0.000 0.239 365 L C 1.537 178.430 176.870 0.038 0.000 1.086 365 L CA 0.128 54.935 54.840 -0.055 0.000 0.897 365 L CB -0.171 41.693 42.059 -0.325 0.000 1.214 365 L HN 0.271 nan 8.230 nan 0.000 0.508 366 N N 0.582 119.331 118.700 0.083 0.000 2.571 366 N HA -0.123 4.619 4.740 0.003 0.000 0.189 366 N C 0.190 175.792 175.510 0.152 0.000 1.154 366 N CA 0.554 53.684 53.050 0.132 0.000 0.907 366 N CB -0.017 38.551 38.487 0.134 0.000 0.977 366 N HN 0.253 nan 8.380 nan 0.000 0.449 372 L N 1.424 122.678 121.223 0.053 0.000 2.331 372 L HA 0.668 5.010 4.340 0.003 0.000 0.275 372 L C -1.960 174.951 176.870 0.068 0.000 1.022 372 L CA -2.132 52.743 54.840 0.059 0.000 0.812 372 L CB 1.302 43.380 42.059 0.031 0.000 1.257 372 L HN 0.289 nan 8.230 nan 0.000 0.435 373 P HA 0.222 nan 4.420 nan 0.000 0.270 373 P C -0.561 176.728 177.300 -0.018 0.000 1.223 373 P CA -0.038 63.099 63.100 0.061 0.000 0.785 373 P CB 0.523 32.274 31.700 0.086 0.000 0.923 374 I N 0.733 121.268 120.570 -0.059 0.000 2.385 374 I HA 0.633 4.805 4.170 0.003 0.000 0.294 374 I C 0.888 176.924 176.117 -0.135 0.000 0.988 374 I CA 0.474 61.730 61.300 -0.073 0.000 1.265 374 I CB 0.950 38.919 38.000 -0.052 0.000 1.388 374 I HN 0.583 nan 8.210 nan 0.000 0.480 375 G N 4.394 113.123 108.800 -0.118 0.000 2.351 375 G HA2 -0.016 3.945 3.960 0.003 0.000 0.353 375 G HA3 -0.016 3.945 3.960 0.003 0.000 0.353 375 G C -1.374 173.454 174.900 -0.119 0.000 1.358 375 G CA -1.034 43.976 45.100 -0.151 0.000 0.995 375 G HN 0.562 nan 8.290 nan 0.000 0.611 376 E N 0.712 120.838 120.200 -0.123 0.000 2.265 376 E HA 0.291 4.643 4.350 0.003 0.000 0.272 376 E C 0.443 177.005 176.600 -0.063 0.000 1.067 376 E CA -0.052 56.298 56.400 -0.083 0.000 0.900 376 E CB 0.711 30.357 29.700 -0.091 0.000 1.017 376 E HN 0.393 nan 8.360 nan 0.000 0.431 377 R N 3.514 123.999 120.500 -0.026 0.000 2.370 377 R HA 0.262 4.604 4.340 0.003 0.000 0.309 377 R C 0.243 176.571 176.300 0.047 0.000 1.059 377 R CA 0.169 56.274 56.100 0.009 0.000 0.981 377 R CB -0.074 30.234 30.300 0.013 0.000 0.972 377 R HN 0.549 nan 8.270 nan 0.000 0.437 378 I N -0.837 119.784 120.570 0.084 0.000 3.095 378 I HA 0.551 4.722 4.170 0.003 0.000 0.310 378 I C -0.823 175.405 176.117 0.185 0.000 1.196 378 I CA -1.280 60.114 61.300 0.157 0.000 0.985 378 I CB 2.134 40.279 38.000 0.242 0.000 1.250 378 I HN 0.380 nan 8.210 nan 0.000 0.446 379 I N 3.702 124.398 120.570 0.211 0.000 2.404 379 I HA 0.454 4.625 4.170 0.003 0.000 0.293 379 I C -0.794 175.508 176.117 0.309 0.000 0.992 379 I CA -1.061 60.373 61.300 0.223 0.000 1.149 379 I CB 2.067 40.155 38.000 0.146 0.000 1.315 379 I HN 0.304 nan 8.210 nan 0.000 0.446 380 V N 6.089 126.231 119.914 0.379 0.000 2.357 380 V HA 0.747 4.868 4.120 0.003 0.000 0.284 380 V C 0.138 176.479 176.094 0.412 0.000 1.018 380 V CA -0.262 62.316 62.300 0.464 0.000 0.841 380 V CB 1.173 33.334 31.823 0.563 0.000 0.991 380 V HN 0.860 nan 8.190 nan 0.000 0.437 381 A N 3.688 126.619 122.820 0.185 0.000 2.485 381 A HA 1.093 5.415 4.320 0.003 0.000 0.292 381 A C 0.025 177.418 177.584 -0.317 0.000 1.147 381 A CA -0.129 51.801 52.037 -0.178 0.000 0.750 381 A CB 2.215 21.168 19.000 -0.079 0.000 1.331 381 A HN 1.522 nan 8.150 nan 0.000 0.419 382 G N -0.542 107.910 108.800 -0.579 0.000 2.317 382 G HA2 0.501 4.462 3.960 0.003 0.000 0.293 382 G HA3 0.501 4.462 3.960 0.003 0.000 0.293 382 G C -1.598 173.218 174.900 -0.142 0.000 1.287 382 G CA -0.733 44.234 45.100 -0.222 0.000 0.850 382 G HN 0.750 nan 8.290 nan 0.000 0.515 383 R N -1.088 119.395 120.500 -0.029 0.000 2.807 383 R HA 0.700 5.041 4.340 0.003 0.000 0.276 383 R C -1.269 175.014 176.300 -0.028 0.000 0.979 383 R CA -0.687 55.307 56.100 -0.176 0.000 0.928 383 R CB 2.391 32.468 30.300 -0.372 0.000 1.191 383 R HN 0.407 nan 8.270 nan 0.000 0.471 384 V N 4.531 124.427 119.914 -0.030 0.000 2.357 384 V HA 0.375 4.497 4.120 0.003 0.000 0.284 384 V C -0.022 176.047 176.094 -0.042 0.000 1.018 384 V CA -0.590 61.713 62.300 0.004 0.000 0.841 384 V CB 1.229 33.092 31.823 0.067 0.000 0.991 384 V HN 0.575 nan 8.190 nan 0.000 0.437 385 V N 1.655 121.544 119.914 -0.040 0.000 3.126 385 V HA 0.877 4.999 4.120 0.003 0.000 0.314 385 V C -0.655 175.443 176.094 0.007 0.000 1.138 385 V CA -0.774 61.511 62.300 -0.026 0.000 1.034 385 V CB 2.310 34.106 31.823 -0.045 0.000 1.075 385 V HN 0.777 nan 8.190 nan 0.000 0.442 386 D N 0.521 120.944 120.400 0.038 0.000 2.487 386 D HA 0.286 4.928 4.640 0.003 0.000 0.262 386 D C 0.686 176.990 176.300 0.007 0.000 1.130 386 D CA -0.541 53.498 54.000 0.064 0.000 1.038 386 D CB 1.219 42.106 40.800 0.145 0.000 1.142 386 D HN 0.612 nan 8.370 nan 0.000 0.575 387 Q N -1.275 118.488 119.800 -0.061 0.000 2.364 387 Q HA -0.137 4.205 4.340 0.003 0.000 0.209 387 Q C 0.787 176.633 176.000 -0.256 0.000 0.977 387 Q CA 1.160 56.839 55.803 -0.207 0.000 0.885 387 Q CB -0.334 28.222 28.738 -0.304 0.000 0.941 387 Q HN 0.508 nan 8.270 nan 0.000 0.464 388 Y N -0.925 119.361 120.300 -0.023 0.000 2.490 388 Y HA 0.161 4.712 4.550 0.003 0.000 0.281 388 Y C 1.622 177.506 175.900 -0.027 0.000 1.174 388 Y CA 0.528 58.612 58.100 -0.027 0.000 1.295 388 Y CB 0.503 38.947 38.460 -0.026 0.000 1.062 388 Y HN 0.177 nan 8.280 nan 0.000 0.522 389 G N 0.687 109.535 108.800 0.080 0.000 2.141 389 G HA2 -0.315 3.647 3.960 0.003 0.000 0.242 389 G HA3 -0.315 3.647 3.960 0.003 0.000 0.242 389 G C 0.261 175.181 174.900 0.032 0.000 0.982 389 G CA 0.166 45.285 45.100 0.032 0.000 0.662 389 G HN 0.382 nan 8.290 nan 0.000 0.527 390 K N 0.929 121.365 120.400 0.061 0.000 2.174 390 K HA 0.575 4.897 4.320 0.003 0.000 0.275 390 K C -2.419 174.189 176.600 0.013 0.000 1.015 390 K CA -1.846 54.462 56.287 0.036 0.000 0.933 390 K CB 1.403 33.933 32.500 0.050 0.000 1.025 390 K HN 0.037 nan 8.250 nan 0.000 0.463 391 P HA 0.022 nan 4.420 nan 0.000 0.272 391 P C -1.109 176.188 177.300 -0.004 0.000 1.223 391 P CA -0.504 62.572 63.100 -0.041 0.000 0.784 391 P CB 0.830 32.491 31.700 -0.064 0.000 0.923 392 V N 4.118 124.031 119.914 -0.001 0.000 2.266 392 V HA 0.279 4.401 4.120 0.003 0.000 0.271 392 V C -2.066 174.047 176.094 0.033 0.000 1.032 392 V CA -1.749 60.572 62.300 0.035 0.000 0.806 392 V CB 0.866 32.721 31.823 0.055 0.000 1.052 392 V HN 0.558 nan 8.190 nan 0.000 0.449 393 P HA 0.314 nan 4.420 nan 0.000 0.279 393 P C -0.071 177.262 177.300 0.055 0.000 1.252 393 P CA -0.363 62.760 63.100 0.037 0.000 0.811 393 P CB 0.411 32.131 31.700 0.033 0.000 1.035 394 N N -2.638 116.100 118.700 0.063 0.000 2.727 394 N HA -0.147 4.594 4.740 0.003 0.000 0.249 394 N C -0.358 175.221 175.510 0.114 0.000 1.048 394 N CA 0.886 53.986 53.050 0.082 0.000 0.714 394 N CB -1.789 36.742 38.487 0.073 0.000 0.959 394 N HN 0.431 nan 8.380 nan 0.000 0.544 395 T N 0.152 114.777 114.554 0.118 0.000 2.925 395 T HA 0.570 4.921 4.350 0.003 0.000 0.285 395 T C -0.502 174.307 174.700 0.181 0.000 1.021 395 T CA -0.701 61.495 62.100 0.160 0.000 1.042 395 T CB 1.107 70.050 68.868 0.125 0.000 1.037 395 T HN 0.200 nan 8.240 nan 0.000 0.481 396 L N 5.158 126.532 121.223 0.251 0.000 2.281 396 L HA 0.585 4.927 4.340 0.003 0.000 0.285 396 L C -1.015 175.937 176.870 0.137 0.000 1.074 396 L CA -0.027 54.928 54.840 0.192 0.000 0.817 396 L CB 0.530 42.672 42.059 0.138 0.000 1.168 396 L HN 0.355 nan 8.230 nan 0.000 0.434 397 V N 5.030 125.021 119.914 0.128 0.000 2.448 397 V HA 0.551 4.673 4.120 0.003 0.000 0.295 397 V C -0.296 175.929 176.094 0.219 0.000 1.025 397 V CA -0.702 61.697 62.300 0.164 0.000 0.859 397 V CB 1.560 33.451 31.823 0.114 0.000 0.988 397 V HN 0.766 nan 8.190 nan 0.000 0.431 398 E N 4.477 124.761 120.200 0.139 0.000 2.288 398 E HA 0.826 5.178 4.350 0.003 0.000 0.268 398 E C -0.881 175.640 176.600 -0.132 0.000 0.885 398 E CA -0.820 55.628 56.400 0.079 0.000 0.767 398 E CB 2.530 32.301 29.700 0.118 0.000 1.220 398 E HN 0.767 nan 8.360 nan 0.000 0.427 399 M N 0.238 119.656 119.600 -0.303 0.000 2.575 399 M HA 0.790 5.272 4.480 0.003 0.000 0.284 399 M C -1.867 174.363 176.300 -0.117 0.000 1.253 399 M CA -0.712 54.217 55.300 -0.620 0.000 0.861 399 M CB 1.476 33.169 32.600 -1.511 0.000 1.733 399 M HN 0.578 nan 8.290 nan 0.000 0.462 400 W N 0.353 121.478 121.300 -0.292 0.000 3.296 400 W HA 0.810 5.472 4.660 0.004 0.000 0.314 400 W C -1.965 174.559 176.519 0.009 0.000 1.238 400 W CA -0.425 56.841 57.345 -0.131 0.000 1.193 400 W CB 0.757 30.163 29.460 -0.089 0.000 1.383 400 W HN 1.171 nan 8.180 nan 0.000 0.545 401 Q N 1.846 121.703 119.800 0.095 0.000 2.737 401 Q HA 0.815 5.157 4.340 0.003 0.000 0.307 401 Q C -1.185 174.677 176.000 -0.230 0.000 0.905 401 Q CA -1.220 54.550 55.803 -0.055 0.000 0.753 401 Q CB 1.538 30.189 28.738 -0.145 0.000 1.463 401 Q HN 0.905 nan 8.270 nan 0.000 0.455 402 A N 0.984 123.360 122.820 -0.739 0.000 2.240 402 A HA 0.567 4.889 4.320 0.003 0.000 0.292 402 A C -0.184 177.258 177.584 -0.236 0.000 1.121 402 A CA -0.047 51.500 52.037 -0.818 0.000 0.851 402 A CB -0.021 18.360 19.000 -1.031 0.000 1.167 402 A HN 0.829 nan 8.150 nan 0.000 0.503 403 N N -1.040 117.553 118.700 -0.180 0.000 2.366 403 N HA 0.382 5.123 4.740 0.003 0.000 0.277 403 N C 0.858 176.172 175.510 -0.327 0.000 1.275 403 N CA 0.216 53.069 53.050 -0.329 0.000 0.964 403 N CB 0.152 38.542 38.487 -0.162 0.000 1.167 403 N HN 0.620 nan 8.380 nan 0.000 0.568 404 A N -1.182 121.416 122.820 -0.370 0.000 2.024 404 A HA 0.023 4.345 4.320 0.003 0.000 0.220 404 A C 1.831 179.342 177.584 -0.123 0.000 1.164 404 A CA 1.752 53.639 52.037 -0.251 0.000 0.643 404 A CB -1.451 17.405 19.000 -0.240 0.000 0.806 404 A HN 0.826 nan 8.150 nan 0.000 0.451 405 G N -2.233 106.528 108.800 -0.065 0.000 2.838 405 G HA2 0.377 4.338 3.960 0.003 0.000 0.210 405 G HA3 0.377 4.338 3.960 0.003 0.000 0.210 405 G C 1.050 176.063 174.900 0.189 0.000 1.153 405 G CA 0.484 45.614 45.100 0.050 0.000 0.778 405 G HN 1.642 nan 8.290 nan 0.000 0.539 406 G N -0.575 108.286 108.800 0.102 0.000 2.164 406 G HA2 -0.189 3.772 3.960 0.003 0.000 0.212 406 G HA3 -0.189 3.772 3.960 0.003 0.000 0.212 406 G C 0.076 175.168 174.900 0.320 0.000 1.031 406 G CA 0.080 45.286 45.100 0.177 0.000 0.730 406 G HN 0.638 nan 8.290 nan 0.000 0.501 407 R N -0.167 120.430 120.500 0.163 0.000 2.338 407 R HA 0.700 5.041 4.340 0.003 0.000 0.317 407 R C -0.554 175.782 176.300 0.061 0.000 0.968 407 R CA -1.097 55.143 56.100 0.233 0.000 0.849 407 R CB 0.332 30.734 30.300 0.171 0.000 1.128 407 R HN 0.162 nan 8.270 nan 0.000 0.448 408 Y N 2.178 122.553 120.300 0.124 0.000 2.320 408 Y HA 0.368 4.920 4.550 0.002 0.000 0.324 408 Y C 0.849 176.802 175.900 0.089 0.000 1.190 408 Y CA -0.390 57.749 58.100 0.066 0.000 1.215 408 Y CB 1.303 39.760 38.460 -0.004 0.000 1.221 408 Y HN 0.385 nan 8.280 nan 0.000 0.486 409 R N 3.805 124.435 120.500 0.218 0.000 3.266 409 R HA 0.111 4.453 4.340 0.003 0.000 0.224 409 R C -1.315 175.084 176.300 0.165 0.000 1.525 409 R CA 0.095 56.257 56.100 0.103 0.000 1.364 409 R CB -0.560 29.697 30.300 -0.073 0.000 1.276 409 R HN 0.655 nan 8.270 nan 0.000 0.660 410 H N 1.940 121.059 119.070 0.083 0.000 3.029 410 H HA 0.140 4.697 4.556 0.003 0.000 0.358 410 H C -0.050 175.304 175.328 0.044 0.000 1.129 410 H CA -0.653 55.416 56.048 0.035 0.000 1.230 410 H CB 1.380 31.138 29.762 -0.007 0.000 1.827 410 H HN 0.315 nan 8.280 nan 0.000 0.530 411 K N 2.540 122.938 120.400 -0.004 0.000 2.049 411 K HA -0.250 4.072 4.320 0.003 0.000 0.219 411 K C 1.038 177.782 176.600 0.241 0.000 1.056 411 K CA 2.341 58.669 56.287 0.068 0.000 0.946 411 K CB -0.124 32.339 32.500 -0.061 0.000 0.723 411 K HN 0.587 nan 8.250 nan 0.000 0.453 412 N N 0.962 119.949 118.700 0.479 0.000 2.571 412 N HA -0.085 4.657 4.740 0.003 0.000 0.189 412 N C -0.138 175.479 175.510 0.178 0.000 1.154 412 N CA -0.121 53.084 53.050 0.258 0.000 0.907 412 N CB 0.031 38.630 38.487 0.187 0.000 0.977 412 N HN 0.164 nan 8.380 nan 0.000 0.449 413 D N 0.780 121.319 120.400 0.232 0.000 2.347 413 D HA 0.121 4.762 4.640 0.003 0.000 0.235 413 D C 0.370 176.815 176.300 0.241 0.000 1.149 413 D CA -0.365 53.785 54.000 0.249 0.000 0.850 413 D CB 0.563 41.547 40.800 0.307 0.000 1.061 413 D HN -0.118 nan 8.370 nan 0.000 0.487 414 R N 3.135 123.773 120.500 0.229 0.000 2.427 414 R HA 0.052 4.393 4.340 0.003 0.000 0.262 414 R C -0.127 176.301 176.300 0.212 0.000 0.943 414 R CA -0.557 55.650 56.100 0.178 0.000 1.081 414 R CB -0.960 29.417 30.300 0.127 0.000 1.166 414 R HN 0.465 nan 8.270 nan 0.000 0.534 415 Y N 2.551 122.929 120.300 0.130 0.000 2.597 415 Y HA -0.097 4.455 4.550 0.003 0.000 0.336 415 Y C 1.719 177.667 175.900 0.080 0.000 1.216 415 Y CA -0.458 57.688 58.100 0.078 0.000 1.463 415 Y CB 0.787 39.305 38.460 0.098 0.000 1.303 415 Y HN 0.062 nan 8.280 nan 0.000 0.576 416 L N 3.626 124.604 121.223 -0.407 0.000 2.362 416 L HA 0.202 4.544 4.340 0.003 0.000 0.219 416 L C 0.735 177.321 176.870 -0.475 0.000 1.134 416 L CA 0.866 55.480 54.840 -0.377 0.000 0.807 416 L CB -0.936 40.986 42.059 -0.229 0.000 0.927 416 L HN 0.659 nan 8.230 nan 0.000 0.447 417 A N 2.145 124.464 122.820 -0.836 0.000 2.462 417 A HA 0.477 4.799 4.320 0.003 0.000 0.243 417 A C -2.145 175.350 177.584 -0.147 0.000 1.076 417 A CA -1.077 50.721 52.037 -0.399 0.000 0.773 417 A CB -0.517 18.335 19.000 -0.246 0.000 1.010 417 A HN 0.276 nan 8.150 nan 0.000 0.493 418 P HA 0.317 nan 4.420 nan 0.000 0.274 418 P C -0.412 176.894 177.300 0.011 0.000 1.246 418 P CA -0.284 62.802 63.100 -0.024 0.000 0.795 418 P CB 0.564 32.252 31.700 -0.019 0.000 1.006 419 L N 0.880 122.122 121.223 0.031 0.000 2.439 419 L HA 0.276 4.618 4.340 0.003 0.000 0.261 419 L C 0.884 177.780 176.870 0.044 0.000 1.153 419 L CA -0.150 54.718 54.840 0.047 0.000 0.808 419 L CB 0.279 42.371 42.059 0.056 0.000 1.126 419 L HN 0.364 nan 8.230 nan 0.000 0.460 420 D N 2.420 122.853 120.400 0.056 0.000 2.392 420 D HA 0.210 4.852 4.640 0.003 0.000 0.228 420 D C -1.719 174.655 176.300 0.123 0.000 1.074 420 D CA -2.158 51.885 54.000 0.071 0.000 0.838 420 D CB 1.726 42.556 40.800 0.051 0.000 1.067 420 D HN 0.129 nan 8.370 nan 0.000 0.511 421 P HA -0.160 nan 4.420 nan 0.000 0.218 421 P C -0.154 177.334 177.300 0.313 0.000 1.147 421 P CA 1.135 64.355 63.100 0.199 0.000 0.827 421 P CB 0.211 31.988 31.700 0.130 0.000 0.778 422 N N -1.941 116.920 118.700 0.269 0.000 2.328 422 N HA 0.219 4.960 4.740 0.003 0.000 0.247 422 N C -0.764 174.986 175.510 0.399 0.000 1.165 422 N CA -0.249 53.013 53.050 0.354 0.000 0.873 422 N CB -0.065 38.549 38.487 0.212 0.000 1.125 422 N HN 0.066 nan 8.380 nan 0.000 0.513 423 F N -0.420 119.536 119.950 0.011 0.000 2.562 423 F HA 0.602 5.130 4.527 0.003 0.000 0.319 423 F C 0.941 176.301 175.800 -0.733 0.000 1.154 423 F CA -0.918 56.959 58.000 -0.204 0.000 0.931 423 F CB 1.367 40.290 39.000 -0.129 0.000 1.198 423 F HN -0.021 nan 8.300 nan 0.000 0.444 424 G N 1.973 110.020 108.800 -1.256 0.000 2.641 424 G HA2 0.373 4.335 3.960 0.003 0.000 0.211 424 G HA3 0.373 4.335 3.960 0.003 0.000 0.211 424 G C 0.943 175.314 174.900 -0.881 0.000 1.190 424 G CA 0.278 44.675 45.100 -1.172 0.000 0.842 424 G HN 1.729 nan 8.290 nan 0.000 0.585 425 G N -1.430 106.717 108.800 -1.088 0.000 2.145 425 G HA2 -0.019 3.943 3.960 0.003 0.000 0.176 425 G HA3 -0.019 3.943 3.960 0.003 0.000 0.176 425 G C -0.302 174.464 174.900 -0.224 0.000 1.013 425 G CA -0.006 44.677 45.100 -0.694 0.000 0.689 425 G HN 1.002 nan 8.290 nan 0.000 0.506 426 V N -0.225 119.572 119.914 -0.196 0.000 2.588 426 V HA 0.939 5.061 4.120 0.003 0.000 0.304 426 V C 0.608 176.679 176.094 -0.039 0.000 1.042 426 V CA 0.109 62.378 62.300 -0.052 0.000 0.877 426 V CB 1.814 33.622 31.823 -0.026 0.000 0.996 426 V HN 1.112 nan 8.190 nan 0.000 0.425 427 G N 3.875 112.650 108.800 -0.043 0.000 2.672 427 G HA2 0.880 4.842 3.960 0.003 0.000 0.292 427 G HA3 0.880 4.842 3.960 0.003 0.000 0.292 427 G C -1.383 173.635 174.900 0.197 0.000 1.375 427 G CA -0.976 44.180 45.100 0.093 0.000 0.890 427 G HN 0.848 nan 8.290 nan 0.000 0.476 428 R N -1.863 118.912 120.500 0.458 0.000 2.643 428 R HA 0.773 5.115 4.340 0.003 0.000 0.269 428 R C -1.509 174.978 176.300 0.312 0.000 1.037 428 R CA -0.858 55.488 56.100 0.410 0.000 0.894 428 R CB 1.466 31.929 30.300 0.271 0.000 1.238 428 R HN 0.947 nan 8.270 nan 0.000 0.459 429 C N 2.580 121.933 119.300 0.089 0.000 3.006 429 C HA 0.561 5.022 4.460 0.003 0.000 0.359 429 C C -1.436 173.395 174.990 -0.266 0.000 1.103 429 C CA -0.745 58.110 59.018 -0.273 0.000 1.286 429 C CB 1.444 28.873 27.740 -0.518 0.000 1.694 429 C HN 0.931 nan 8.230 nan 0.000 0.511 430 L N 5.497 126.438 121.223 -0.470 0.000 2.292 430 L HA 0.610 4.951 4.340 0.003 0.000 0.284 430 L C 1.130 177.943 176.870 -0.096 0.000 1.065 430 L CA 0.711 55.417 54.840 -0.222 0.000 0.806 430 L CB 1.731 43.608 42.059 -0.303 0.000 1.175 430 L HN 0.947 nan 8.230 nan 0.000 0.431 431 T N 0.327 114.893 114.554 0.020 0.000 2.856 431 T HA 0.254 4.606 4.350 0.003 0.000 0.306 431 T C 0.042 174.767 174.700 0.042 0.000 1.062 431 T CA -0.594 61.547 62.100 0.068 0.000 1.083 431 T CB 0.509 69.441 68.868 0.107 0.000 0.984 431 T HN 0.683 nan 8.240 nan 0.000 0.542 432 D N 0.797 121.233 120.400 0.061 0.000 2.478 432 D HA 0.226 4.868 4.640 0.003 0.000 0.269 432 D C 1.274 177.609 176.300 0.059 0.000 1.232 432 D CA -0.839 53.197 54.000 0.059 0.000 1.059 432 D CB -0.040 40.808 40.800 0.081 0.000 1.104 432 D HN 0.411 nan 8.370 nan 0.000 0.566 433 S N -1.101 114.635 115.700 0.060 0.000 2.440 433 S HA -0.128 4.343 4.470 0.003 0.000 0.238 433 S C 0.774 175.402 174.600 0.047 0.000 1.010 433 S CA 1.031 59.261 58.200 0.050 0.000 0.972 433 S CB -0.241 62.989 63.200 0.049 0.000 0.774 433 S HN 0.493 nan 8.310 nan 0.000 0.501 434 D N -0.268 120.175 120.400 0.072 0.000 2.363 434 D HA 0.258 4.900 4.640 0.003 0.000 0.214 434 D C 1.257 177.447 176.300 -0.183 0.000 1.093 434 D CA 0.466 54.480 54.000 0.023 0.000 0.837 434 D CB 0.641 41.571 40.800 0.217 0.000 0.948 434 D HN 0.461 nan 8.370 nan 0.000 0.507 435 G N 0.997 109.730 108.800 -0.112 0.000 2.141 435 G HA2 -0.287 3.675 3.960 0.003 0.000 0.242 435 G HA3 -0.287 3.675 3.960 0.003 0.000 0.242 435 G C -0.086 174.689 174.900 -0.209 0.000 0.982 435 G CA -0.181 44.826 45.100 -0.155 0.000 0.662 435 G HN 0.257 nan 8.290 nan 0.000 0.527 436 Y N 0.058 120.379 120.300 0.037 0.000 2.301 436 Y HA 0.612 5.163 4.550 0.002 0.000 0.325 436 Y C 0.652 176.573 175.900 0.035 0.000 1.203 436 Y CA -0.374 57.722 58.100 -0.008 0.000 1.255 436 Y CB 0.763 39.187 38.460 -0.060 0.000 1.232 436 Y HN 0.448 nan 8.280 nan 0.000 0.501 437 Y N -0.955 119.431 120.300 0.144 0.000 2.609 437 Y HA 0.827 5.379 4.550 0.002 0.000 0.342 437 Y C -0.869 175.023 175.900 -0.014 0.000 1.058 437 Y CA -1.460 56.630 58.100 -0.015 0.000 1.055 437 Y CB 1.862 40.320 38.460 -0.003 0.000 1.292 437 Y HN 0.502 nan 8.280 nan 0.000 0.476 438 S N 1.322 116.970 115.700 -0.087 0.000 2.558 438 S HA 0.778 5.249 4.470 0.003 0.000 0.277 438 S C -2.168 172.331 174.600 -0.167 0.000 1.143 438 S CA -0.675 57.488 58.200 -0.061 0.000 0.865 438 S CB 0.759 63.940 63.200 -0.032 0.000 1.102 438 S HN 0.683 nan 8.310 nan 0.000 0.454 439 F N 1.221 121.378 119.950 0.345 0.000 2.613 439 F HA 0.727 5.255 4.527 0.002 0.000 0.314 439 F C 0.258 176.179 175.800 0.200 0.000 1.075 439 F CA -0.773 57.398 58.000 0.285 0.000 0.945 439 F CB 2.130 41.283 39.000 0.254 0.000 1.310 439 F HN 0.745 nan 8.300 nan 0.000 0.467 440 R N 1.074 121.778 120.500 0.340 0.000 2.513 440 R HA 0.710 5.051 4.340 0.003 0.000 0.301 440 R C -1.183 175.235 176.300 0.197 0.000 0.968 440 R CA -0.052 56.174 56.100 0.209 0.000 0.872 440 R CB 2.051 32.419 30.300 0.113 0.000 1.177 440 R HN 0.901 nan 8.270 nan 0.000 0.444 441 T N 3.118 117.784 114.554 0.185 0.000 2.637 441 T HA 0.475 4.826 4.350 0.003 0.000 0.303 441 T C -1.296 173.464 174.700 0.100 0.000 1.288 441 T CA -0.666 61.550 62.100 0.193 0.000 1.040 441 T CB 0.805 69.796 68.868 0.206 0.000 1.644 441 T HN 0.573 nan 8.240 nan 0.000 0.480 442 I N -0.069 120.506 120.570 0.009 0.000 2.603 442 I HA 0.708 4.879 4.170 0.003 0.000 0.300 442 I C -0.293 175.701 176.117 -0.205 0.000 1.017 442 I CA -1.149 60.059 61.300 -0.154 0.000 1.098 442 I CB 1.648 39.452 38.000 -0.328 0.000 1.279 442 I HN 0.573 nan 8.210 nan 0.000 0.437 443 K N 5.855 126.108 120.400 -0.245 0.000 2.416 443 K HA 0.334 4.656 4.320 0.003 0.000 0.283 443 K C -2.285 174.094 176.600 -0.368 0.000 1.037 443 K CA -1.340 54.713 56.287 -0.390 0.000 0.995 443 K CB 0.510 32.701 32.500 -0.516 0.000 0.938 443 K HN 0.459 nan 8.250 nan 0.000 0.475 444 P HA 0.110 nan 4.420 nan 0.000 0.274 444 P C -0.366 176.798 177.300 -0.227 0.000 1.231 444 P CA -0.409 62.522 63.100 -0.282 0.000 0.790 444 P CB 1.075 32.608 31.700 -0.279 0.000 0.951 445 G N 1.632 110.341 108.800 -0.152 0.000 2.412 445 G HA2 0.518 4.480 3.960 0.003 0.000 0.318 445 G HA3 0.518 4.480 3.960 0.003 0.000 0.318 445 G C -2.657 172.280 174.900 0.062 0.000 1.146 445 G CA -1.605 43.472 45.100 -0.039 0.000 0.882 445 G HN 0.304 nan 8.290 nan 0.000 0.501 446 P HA 0.090 nan 4.420 nan 0.000 0.270 446 P C -1.238 176.302 177.300 0.399 0.000 1.221 446 P CA 0.182 63.449 63.100 0.279 0.000 0.788 446 P CB 0.309 32.162 31.700 0.255 0.000 0.904 447 Y N 1.660 122.123 120.300 0.272 0.000 2.396 447 Y HA 0.470 5.021 4.550 0.002 0.000 0.332 447 Y C -2.857 172.973 175.900 -0.117 0.000 1.034 447 Y CA -2.741 55.373 58.100 0.023 0.000 1.057 447 Y CB 1.941 40.449 38.460 0.079 0.000 1.220 447 Y HN 0.251 nan 8.280 nan 0.000 0.440 448 P HA 0.239 nan 4.420 nan 0.000 0.282 448 P C -1.325 175.465 177.300 -0.851 0.000 1.249 448 P CA 0.158 62.361 63.100 -1.495 0.000 0.806 448 P CB 0.849 31.320 31.700 -2.049 0.000 0.984 449 W N 1.429 122.295 121.300 -0.724 0.000 3.167 449 W HA 0.426 5.087 4.660 0.002 0.000 0.324 449 W C -0.983 175.385 176.519 -0.251 0.000 1.230 449 W CA -1.214 55.910 57.345 -0.368 0.000 1.184 449 W CB 0.560 29.973 29.460 -0.078 0.000 1.414 449 W HN 0.194 nan 8.180 nan 0.000 0.551 450 R N 2.849 123.264 120.500 -0.143 0.000 3.268 450 R HA 0.066 4.407 4.340 0.003 0.000 0.217 450 R C -0.015 176.078 176.300 -0.345 0.000 1.568 450 R CA 0.155 56.110 56.100 -0.243 0.000 1.322 450 R CB -0.098 30.145 30.300 -0.095 0.000 1.280 450 R HN 0.487 nan 8.270 nan 0.000 0.667 451 N N 0.535 118.829 118.700 -0.677 0.000 2.871 451 N HA 0.127 4.869 4.740 0.003 0.000 0.204 451 N C 0.593 175.861 175.510 -0.403 0.000 1.233 451 N CA 0.355 53.008 53.050 -0.662 0.000 1.124 451 N CB 0.137 37.810 38.487 -1.356 0.000 1.414 451 N HN 0.347 nan 8.380 nan 0.000 0.511 452 G N -0.362 108.182 108.800 -0.427 0.000 2.580 452 G HA2 0.300 4.262 3.960 0.003 0.000 0.278 452 G HA3 0.300 4.262 3.960 0.003 0.000 0.278 452 G C -1.808 172.951 174.900 -0.236 0.000 1.212 452 G CA -0.761 44.196 45.100 -0.238 0.000 0.939 452 G HN 0.320 nan 8.290 nan 0.000 0.513 453 P HA -0.035 nan 4.420 nan 0.000 0.225 453 P C 0.483 177.719 177.300 -0.107 0.000 1.148 453 P CA 1.085 64.115 63.100 -0.116 0.000 0.779 453 P CB 0.348 32.008 31.700 -0.066 0.000 0.780 454 N N -0.395 118.250 118.700 -0.093 0.000 2.636 454 N HA 0.071 4.812 4.740 0.003 0.000 0.287 454 N C -1.409 174.125 175.510 0.041 0.000 1.817 454 N CA -0.209 52.847 53.050 0.009 0.000 0.842 454 N CB -0.203 38.350 38.487 0.109 0.000 1.353 454 N HN -0.293 nan 8.380 nan 0.000 0.500 455 D N 0.331 120.598 120.400 -0.221 0.000 2.210 455 D HA 0.359 5.001 4.640 0.003 0.000 0.249 455 D C -0.687 175.466 176.300 -0.246 0.000 1.078 455 D CA 0.358 54.224 54.000 -0.222 0.000 0.875 455 D CB 0.666 41.073 40.800 -0.654 0.000 1.175 455 D HN 0.241 nan 8.370 nan 0.000 0.440 456 W N 1.848 123.265 121.300 0.195 0.000 2.900 456 W HA 0.313 4.975 4.660 0.003 0.000 0.336 456 W C 0.117 176.836 176.519 0.334 0.000 1.064 456 W CA -0.892 56.613 57.345 0.267 0.000 1.237 456 W CB 1.162 30.681 29.460 0.099 0.000 1.391 456 W HN -0.096 nan 8.180 nan 0.000 0.468 457 R N 2.845 123.630 120.500 0.475 0.000 2.390 457 R HA 0.342 4.683 4.340 0.003 0.000 0.291 457 R C -2.244 174.250 176.300 0.324 0.000 1.070 457 R CA -1.966 54.271 56.100 0.229 0.000 1.014 457 R CB 0.129 30.455 30.300 0.043 0.000 1.007 457 R HN 0.091 nan 8.270 nan 0.000 0.466 458 P HA 0.022 nan 4.420 nan 0.000 0.270 458 P C -0.621 176.911 177.300 0.386 0.000 1.223 458 P CA -0.233 63.012 63.100 0.242 0.000 0.785 458 P CB 0.451 32.228 31.700 0.129 0.000 0.923 459 A N 2.571 125.559 122.820 0.280 0.000 2.546 459 A HA 0.306 4.628 4.320 0.003 0.000 0.243 459 A C 0.365 178.149 177.584 0.333 0.000 1.063 459 A CA 0.559 52.715 52.037 0.199 0.000 0.757 459 A CB -0.761 18.283 19.000 0.073 0.000 0.991 459 A HN 0.791 nan 8.150 nan 0.000 0.503 460 H N -0.062 119.051 119.070 0.070 0.000 3.046 460 H HA 0.599 5.157 4.556 0.003 0.000 0.361 460 H C -1.830 173.320 175.328 -0.297 0.000 1.235 460 H CA -1.159 54.767 56.048 -0.203 0.000 1.146 460 H CB 0.845 30.360 29.762 -0.413 0.000 1.859 460 H HN 0.455 nan 8.280 nan 0.000 0.548 461 I N 2.655 122.974 120.570 -0.418 0.000 2.404 461 I HA 0.190 4.362 4.170 0.003 0.000 0.293 461 I C 0.127 175.928 176.117 -0.525 0.000 0.992 461 I CA -0.710 60.344 61.300 -0.410 0.000 1.149 461 I CB 1.490 39.337 38.000 -0.255 0.000 1.315 461 I HN 0.432 nan 8.210 nan 0.000 0.446 462 H N 5.724 124.376 119.070 -0.696 0.000 2.610 462 H HA 0.370 4.928 4.556 0.003 0.000 0.336 462 H C -1.099 173.639 175.328 -0.983 0.000 1.087 462 H CA 0.357 55.805 56.048 -1.000 0.000 1.405 462 H CB 1.296 29.790 29.762 -2.114 0.000 1.460 462 H HN 0.308 nan 8.280 nan 0.000 0.538 463 F N -0.241 119.380 119.950 -0.548 0.000 2.588 463 F HA 0.454 4.983 4.527 0.003 0.000 0.314 463 F C 0.524 176.305 175.800 -0.032 0.000 1.069 463 F CA -0.667 57.176 58.000 -0.262 0.000 0.931 463 F CB 2.436 41.354 39.000 -0.137 0.000 1.260 463 F HN 0.545 nan 8.300 nan 0.000 0.465 464 G N 2.642 111.608 108.800 0.277 0.000 2.666 464 G HA2 0.686 4.647 3.960 0.003 0.000 0.303 464 G HA3 0.686 4.647 3.960 0.003 0.000 0.303 464 G C -1.823 173.206 174.900 0.215 0.000 1.412 464 G CA -0.486 44.776 45.100 0.270 0.000 0.979 464 G HN 0.392 nan 8.290 nan 0.000 0.507 465 I N 1.632 122.310 120.570 0.180 0.000 2.465 465 I HA 0.312 4.483 4.170 0.003 0.000 0.291 465 I C 1.280 177.475 176.117 0.131 0.000 1.014 465 I CA -0.665 60.724 61.300 0.149 0.000 1.093 465 I CB 2.208 40.284 38.000 0.126 0.000 1.267 465 I HN 0.543 nan 8.210 nan 0.000 0.431 466 S N 3.812 119.603 115.700 0.150 0.000 2.341 466 S HA 0.433 4.904 4.470 0.003 0.000 0.216 466 S C 1.151 175.816 174.600 0.109 0.000 1.034 466 S CA 0.449 58.751 58.200 0.171 0.000 0.964 466 S CB -0.705 62.690 63.200 0.324 0.000 0.882 466 S HN 1.454 nan 8.310 nan 0.000 0.469 467 G N 2.072 110.938 108.800 0.110 0.000 2.782 467 G HA2 -0.143 3.819 3.960 0.003 0.000 0.228 467 G HA3 -0.143 3.819 3.960 0.003 0.000 0.228 467 G C -2.085 172.846 174.900 0.051 0.000 1.372 467 G CA -0.210 44.932 45.100 0.069 0.000 0.862 467 G HN 0.402 nan 8.290 nan 0.000 0.547 468 P HA 0.161 nan 4.420 nan 0.000 0.241 468 P C 0.641 177.937 177.300 -0.006 0.000 1.191 468 P CA 1.728 64.865 63.100 0.061 0.000 0.771 468 P CB 0.140 31.951 31.700 0.185 0.000 0.929 469 S N -0.928 114.693 115.700 -0.132 0.000 2.636 469 S HA 0.315 4.787 4.470 0.003 0.000 0.268 469 S C 0.809 175.291 174.600 -0.197 0.000 1.159 469 S CA -0.725 57.358 58.200 -0.195 0.000 0.815 469 S CB 0.129 63.111 63.200 -0.363 0.000 1.130 469 S HN -0.040 nan 8.310 nan 0.000 0.471 470 I N -1.045 119.437 120.570 -0.146 0.000 2.830 470 I HA 0.276 4.448 4.170 0.003 0.000 0.263 470 I C 2.082 178.118 176.117 -0.135 0.000 1.230 470 I CA 0.996 62.239 61.300 -0.096 0.000 1.480 470 I CB -0.620 37.350 38.000 -0.050 0.000 1.095 470 I HN 0.665 nan 8.210 nan 0.000 0.455 471 A N 1.972 124.645 122.820 -0.245 0.000 1.968 471 A HA -0.125 4.197 4.320 0.003 0.000 0.217 471 A C 2.443 179.865 177.584 -0.269 0.000 1.169 471 A CA 2.073 53.951 52.037 -0.265 0.000 0.638 471 A CB -1.076 17.688 19.000 -0.393 0.000 0.812 471 A HN 0.632 nan 8.150 nan 0.000 0.446 472 T N -2.288 112.059 114.554 -0.344 0.000 3.051 472 T HA 0.102 4.454 4.350 0.003 0.000 0.255 472 T C 0.929 175.594 174.700 -0.058 0.000 1.085 472 T CA 0.553 62.538 62.100 -0.191 0.000 1.109 472 T CB -0.393 68.353 68.868 -0.203 0.000 0.921 472 T HN 0.354 nan 8.240 nan 0.000 0.488 473 K N 1.461 121.833 120.400 -0.046 0.000 2.550 473 K HA 0.273 4.594 4.320 0.003 0.000 0.280 473 K C -0.774 175.849 176.600 0.039 0.000 0.987 473 K CA -0.146 56.153 56.287 0.019 0.000 1.048 473 K CB -0.008 32.510 32.500 0.029 0.000 0.879 473 K HN 0.366 nan 8.250 nan 0.000 0.491 474 L N 4.646 125.917 121.223 0.079 0.000 2.506 474 L HA 0.563 4.905 4.340 0.003 0.000 0.257 474 L C -1.747 175.204 176.870 0.135 0.000 0.964 474 L CA -0.490 54.411 54.840 0.100 0.000 0.836 474 L CB 1.722 43.851 42.059 0.116 0.000 1.384 474 L HN 0.802 nan 8.230 nan 0.000 0.410 475 I N 2.838 123.493 120.570 0.141 0.000 2.465 475 I HA 0.672 4.844 4.170 0.003 0.000 0.291 475 I C -0.318 175.884 176.117 0.142 0.000 1.014 475 I CA -0.088 61.317 61.300 0.175 0.000 1.093 475 I CB 2.212 40.341 38.000 0.215 0.000 1.267 475 I HN 0.718 nan 8.210 nan 0.000 0.431 476 T N 4.412 119.037 114.554 0.119 0.000 2.647 476 T HA 0.509 4.861 4.350 0.003 0.000 0.295 476 T C -1.782 172.866 174.700 -0.087 0.000 1.126 476 T CA -0.464 61.666 62.100 0.049 0.000 1.040 476 T CB 1.801 70.723 68.868 0.091 0.000 1.472 476 T HN 0.582 nan 8.240 nan 0.000 0.500 477 Q N 0.998 120.647 119.800 -0.251 0.000 2.359 477 Q HA 0.582 4.924 4.340 0.003 0.000 0.274 477 Q C -1.364 174.108 176.000 -0.881 0.000 1.074 477 Q CA -0.695 54.749 55.803 -0.598 0.000 0.810 477 Q CB 2.994 31.249 28.738 -0.806 0.000 1.342 477 Q HN 0.628 nan 8.270 nan 0.000 0.427 478 L N 2.202 122.819 121.223 -1.011 0.000 2.307 478 L HA 0.545 4.887 4.340 0.003 0.000 0.282 478 L C -1.606 174.537 176.870 -1.212 0.000 1.051 478 L CA -0.468 53.578 54.840 -1.325 0.000 0.804 478 L CB 0.519 41.722 42.059 -1.426 0.000 1.197 478 L HN 0.615 nan 8.230 nan 0.000 0.431 479 Y N 3.210 123.138 120.300 -0.620 0.000 2.587 479 Y HA 0.526 5.078 4.550 0.003 0.000 0.337 479 Y C -0.655 174.868 175.900 -0.628 0.000 1.065 479 Y CA -0.652 57.183 58.100 -0.441 0.000 1.126 479 Y CB 1.546 39.889 38.460 -0.195 0.000 1.279 479 Y HN 0.360 nan 8.280 nan 0.000 0.489 480 F N 0.264 120.218 119.950 0.007 0.000 2.436 480 F HA 0.280 4.809 4.527 0.002 0.000 0.340 480 F C 0.445 176.275 175.800 0.050 0.000 1.113 480 F CA -1.200 56.750 58.000 -0.083 0.000 1.022 480 F CB 1.167 40.013 39.000 -0.257 0.000 1.128 480 F HN 0.446 nan 8.300 nan 0.000 0.466 481 E N 1.732 122.106 120.200 0.289 0.000 2.708 481 E HA 0.175 4.527 4.350 0.003 0.000 0.260 481 E C 1.239 177.958 176.600 0.199 0.000 0.937 481 E CA 1.269 57.811 56.400 0.236 0.000 0.953 481 E CB 0.150 30.016 29.700 0.277 0.000 0.915 481 E HN 0.919 nan 8.360 nan 0.000 0.487 482 G N 4.097 112.974 108.800 0.127 0.000 2.267 482 G HA2 -0.327 3.635 3.960 0.003 0.000 0.257 482 G HA3 -0.327 3.635 3.960 0.003 0.000 0.257 482 G C 0.156 175.097 174.900 0.069 0.000 0.998 482 G CA 0.164 45.317 45.100 0.089 0.000 0.620 482 G HN 0.758 nan 8.290 nan 0.000 0.529 483 D N 1.943 122.396 120.400 0.089 0.000 2.570 483 D HA 0.158 4.800 4.640 0.003 0.000 0.243 483 D C 0.067 176.383 176.300 0.026 0.000 1.171 483 D CA -0.484 53.555 54.000 0.065 0.000 0.879 483 D CB 1.153 42.021 40.800 0.112 0.000 1.143 483 D HN 0.285 nan 8.370 nan 0.000 0.511 484 P HA -0.052 nan 4.420 nan 0.000 0.233 484 P C 1.634 178.926 177.300 -0.013 0.000 1.167 484 P CA 0.412 63.508 63.100 -0.007 0.000 0.770 484 P CB 0.348 32.039 31.700 -0.016 0.000 0.837 485 L N -1.037 120.185 121.223 -0.003 0.000 2.313 485 L HA -0.012 4.330 4.340 0.003 0.000 0.214 485 L C 2.559 179.413 176.870 -0.026 0.000 1.119 485 L CA 0.429 55.275 54.840 0.010 0.000 0.809 485 L CB -0.587 41.505 42.059 0.055 0.000 0.933 485 L HN -0.144 nan 8.230 nan 0.000 0.449 486 I N 0.989 121.515 120.570 -0.074 0.000 2.087 486 I HA -0.247 3.925 4.170 0.003 0.000 0.240 486 I C -0.344 175.675 176.117 -0.163 0.000 1.054 486 I CA 1.634 62.822 61.300 -0.186 0.000 1.311 486 I CB -1.571 36.309 38.000 -0.200 0.000 1.024 486 I HN 0.246 nan 8.210 nan 0.000 0.402 487 P HA -0.106 nan 4.420 nan 0.000 0.239 487 P C 1.225 178.496 177.300 -0.049 0.000 1.184 487 P CA 1.451 64.507 63.100 -0.074 0.000 0.760 487 P CB -0.095 31.575 31.700 -0.050 0.000 0.884 488 M N -2.303 117.278 119.600 -0.032 0.000 2.382 488 M HA 0.107 4.588 4.480 0.003 0.000 0.247 488 M C 0.622 176.938 176.300 0.027 0.000 1.104 488 M CA -0.099 55.204 55.300 0.005 0.000 1.030 488 M CB 0.095 32.712 32.600 0.028 0.000 1.424 488 M HN -0.130 nan 8.290 nan 0.000 0.486 489 C N 3.632 122.928 119.300 -0.007 0.000 2.464 489 C HA 0.214 4.675 4.460 0.003 0.000 0.370 489 C C -1.008 173.988 174.990 0.011 0.000 1.267 489 C CA -1.511 57.520 59.018 0.021 0.000 1.781 489 C CB 0.280 27.968 27.740 -0.087 0.000 2.431 489 C HN 0.260 nan 8.230 nan 0.000 0.556 490 P HA -0.108 nan 4.420 nan 0.000 0.216 490 P C 1.411 178.725 177.300 0.023 0.000 1.150 490 P CA 1.577 64.733 63.100 0.094 0.000 0.837 490 P CB 0.063 31.860 31.700 0.161 0.000 0.786 491 I N -1.264 119.247 120.570 -0.099 0.000 2.179 491 I HA -0.200 3.971 4.170 0.003 0.000 0.242 491 I C 2.249 178.274 176.117 -0.153 0.000 1.088 491 I CA 1.258 62.385 61.300 -0.289 0.000 1.357 491 I CB -0.720 36.949 38.000 -0.552 0.000 1.051 491 I HN -0.185 nan 8.210 nan 0.000 0.409 492 V N 0.906 120.714 119.914 -0.176 0.000 2.295 492 V HA -0.294 3.827 4.120 0.003 0.000 0.246 492 V C 2.214 178.236 176.094 -0.121 0.000 1.049 492 V CA 1.852 64.030 62.300 -0.202 0.000 1.024 492 V CB -0.698 30.900 31.823 -0.375 0.000 0.648 492 V HN 0.395 nan 8.190 nan 0.000 0.447 493 K N 0.996 121.343 120.400 -0.087 0.000 2.519 493 K HA -0.102 4.220 4.320 0.003 0.000 0.196 493 K C 2.146 178.734 176.600 -0.019 0.000 1.041 493 K CA 1.271 57.528 56.287 -0.049 0.000 0.954 493 K CB -0.306 32.178 32.500 -0.027 0.000 0.774 493 K HN 0.675 nan 8.250 nan 0.000 0.480 494 S N 0.849 116.549 115.700 -0.000 0.000 2.469 494 S HA -0.088 4.384 4.470 0.003 0.000 0.238 494 S C 0.912 175.514 174.600 0.004 0.000 0.998 494 S CA 0.487 58.714 58.200 0.044 0.000 0.957 494 S CB -0.437 62.826 63.200 0.105 0.000 0.764 494 S HN 0.173 nan 8.310 nan 0.000 0.514 495 I N 1.922 122.463 120.570 -0.048 0.000 2.301 495 I HA 0.315 4.486 4.170 0.003 0.000 0.292 495 I C 1.463 177.513 176.117 -0.111 0.000 1.046 495 I CA -0.329 60.907 61.300 -0.108 0.000 1.282 495 I CB 1.147 39.035 38.000 -0.185 0.000 1.409 495 I HN 0.196 nan 8.210 nan 0.000 0.484 496 A N 5.537 128.301 122.820 -0.092 0.000 1.902 496 A HA -0.187 4.135 4.320 0.003 0.000 0.217 496 A C 1.170 178.699 177.584 -0.092 0.000 1.181 496 A CA 1.125 53.122 52.037 -0.067 0.000 0.623 496 A CB -0.439 18.543 19.000 -0.029 0.000 0.818 496 A HN 0.821 nan 8.150 nan 0.000 0.443 497 N N 0.299 118.903 118.700 -0.160 0.000 2.408 497 N HA 0.201 4.943 4.740 0.003 0.000 0.257 497 N C -1.627 173.760 175.510 -0.205 0.000 1.064 497 N CA -1.695 51.256 53.050 -0.164 0.000 0.952 497 N CB 1.413 39.793 38.487 -0.178 0.000 1.093 497 N HN 0.029 nan 8.380 nan 0.000 0.490 498 P HA -0.190 nan 4.420 nan 0.000 0.216 498 P C 0.350 177.596 177.300 -0.089 0.000 1.150 498 P CA 1.436 64.483 63.100 -0.088 0.000 0.843 498 P CB 0.334 32.011 31.700 -0.039 0.000 0.787 499 E N 0.265 120.432 120.200 -0.056 0.000 2.110 499 E HA -0.106 4.246 4.350 0.003 0.000 0.193 499 E C 2.313 178.879 176.600 -0.057 0.000 0.988 499 E CA 1.535 57.955 56.400 0.033 0.000 0.804 499 E CB -0.947 28.890 29.700 0.228 0.000 0.745 499 E HN 0.246 nan 8.360 nan 0.000 0.458 500 A N 0.356 122.883 122.820 -0.487 0.000 1.930 500 A HA -0.115 4.207 4.320 0.003 0.000 0.217 500 A C 2.421 179.803 177.584 -0.338 0.000 1.175 500 A CA 1.040 52.571 52.037 -0.843 0.000 0.627 500 A CB -0.549 17.386 19.000 -1.776 0.000 0.815 500 A HN 0.149 nan 8.150 nan 0.000 0.443 501 V N 0.172 119.937 119.914 -0.248 0.000 2.343 501 V HA -0.269 3.852 4.120 0.003 0.000 0.247 501 V C 2.641 178.720 176.094 -0.024 0.000 1.051 501 V CA 1.993 64.221 62.300 -0.120 0.000 1.036 501 V CB -0.731 31.018 31.823 -0.124 0.000 0.654 501 V HN 0.534 nan 8.190 nan 0.000 0.451 502 Q N -0.268 119.523 119.800 -0.015 0.000 2.248 502 Q HA -0.253 4.088 4.340 0.003 0.000 0.208 502 Q C 2.183 178.229 176.000 0.077 0.000 0.984 502 Q CA 1.504 57.330 55.803 0.039 0.000 0.875 502 Q CB -0.368 28.397 28.738 0.045 0.000 0.910 502 Q HN 0.700 nan 8.270 nan 0.000 0.433 503 Q N -0.472 119.375 119.800 0.077 0.000 2.378 503 Q HA 0.038 4.379 4.340 0.003 0.000 0.205 503 Q C 1.503 177.592 176.000 0.149 0.000 0.954 503 Q CA 0.352 56.211 55.803 0.093 0.000 0.901 503 Q CB 0.285 29.097 28.738 0.123 0.000 0.981 503 Q HN 0.357 nan 8.270 nan 0.000 0.483 504 L N 0.420 121.768 121.223 0.208 0.000 2.607 504 L HA 0.221 4.563 4.340 0.003 0.000 0.228 504 L C 0.342 177.378 176.870 0.276 0.000 1.123 504 L CA -0.079 54.956 54.840 0.326 0.000 0.890 504 L CB 0.377 42.588 42.059 0.253 0.000 1.103 504 L HN 0.104 nan 8.230 nan 0.000 0.468 505 I N 1.075 121.787 120.570 0.237 0.000 2.297 505 I HA 0.259 4.431 4.170 0.003 0.000 0.291 505 I C 0.673 176.899 176.117 0.183 0.000 1.033 505 I CA -0.373 61.016 61.300 0.148 0.000 1.253 505 I CB 1.206 39.279 38.000 0.122 0.000 1.396 505 I HN -0.034 nan 8.210 nan 0.000 0.476 506 A N 8.176 131.023 122.820 0.045 0.000 2.440 506 A HA 0.360 4.682 4.320 0.003 0.000 0.251 506 A C 0.057 177.826 177.584 0.309 0.000 1.089 506 A CA -0.389 51.758 52.037 0.183 0.000 0.779 506 A CB 0.282 19.228 19.000 -0.090 0.000 1.022 506 A HN 0.626 nan 8.150 nan 0.000 0.492 507 K N 2.282 122.867 120.400 0.308 0.000 2.159 507 K HA 0.349 4.671 4.320 0.003 0.000 0.266 507 K C -0.625 176.065 176.600 0.149 0.000 0.975 507 K CA -0.906 55.523 56.287 0.237 0.000 0.865 507 K CB 1.792 34.370 32.500 0.130 0.000 1.087 507 K HN 0.560 nan 8.250 nan 0.000 0.446 508 L N 2.232 123.453 121.223 -0.002 0.000 2.540 508 L HA -0.032 4.310 4.340 0.003 0.000 0.276 508 L C -0.215 176.533 176.870 -0.203 0.000 1.212 508 L CA 0.908 55.499 54.840 -0.416 0.000 0.893 508 L CB -0.052 41.858 42.059 -0.248 0.000 1.138 508 L HN 0.568 nan 8.230 nan 0.000 0.491 509 D N 4.913 125.172 120.400 -0.236 0.000 2.404 509 D HA 0.175 4.817 4.640 0.003 0.000 0.267 509 D C 0.808 177.048 176.300 -0.099 0.000 1.194 509 D CA -0.389 53.550 54.000 -0.102 0.000 0.910 509 D CB 0.672 41.446 40.800 -0.044 0.000 1.090 509 D HN 0.484 nan 8.370 nan 0.000 0.511 510 M N 1.372 120.922 119.600 -0.085 0.000 2.213 510 M HA -0.104 4.378 4.480 0.003 0.000 0.263 510 M C 1.290 177.564 176.300 -0.044 0.000 1.062 510 M CA 0.849 56.110 55.300 -0.065 0.000 1.105 510 M CB -0.760 31.811 32.600 -0.049 0.000 1.385 510 M HN 0.387 nan 8.290 nan 0.000 0.417 511 N N 0.466 119.143 118.700 -0.039 0.000 2.289 511 N HA -0.161 4.580 4.740 0.003 0.000 0.184 511 N C 1.026 176.516 175.510 -0.033 0.000 1.016 511 N CA 1.077 54.108 53.050 -0.031 0.000 0.872 511 N CB -0.422 38.048 38.487 -0.028 0.000 0.973 511 N HN 0.406 nan 8.380 nan 0.000 0.433 512 N N -0.038 118.642 118.700 -0.034 0.000 2.205 512 N HA 0.187 4.928 4.740 0.003 0.000 0.201 512 N C -0.489 175.011 175.510 -0.016 0.000 1.128 512 N CA -0.220 52.813 53.050 -0.028 0.000 0.867 512 N CB 0.468 38.939 38.487 -0.027 0.000 0.996 512 N HN 0.138 nan 8.380 nan 0.000 0.503 513 A N 0.114 122.920 122.820 -0.022 0.000 2.351 513 A HA 0.393 4.715 4.320 0.003 0.000 0.257 513 A C -0.255 177.325 177.584 -0.008 0.000 1.087 513 A CA -0.315 51.713 52.037 -0.015 0.000 0.798 513 A CB 0.219 19.201 19.000 -0.030 0.000 1.033 513 A HN 0.256 nan 8.150 nan 0.000 0.488 514 N N 1.920 120.621 118.700 0.001 0.000 2.485 514 N HA 0.377 5.119 4.740 0.003 0.000 0.243 514 N C -2.845 172.665 175.510 -0.001 0.000 0.987 514 N CA -1.500 51.552 53.050 0.002 0.000 0.940 514 N CB 0.884 39.377 38.487 0.010 0.000 1.122 514 N HN 0.276 nan 8.380 nan 0.000 0.509 515 P HA -0.052 nan 4.420 nan 0.000 0.263 515 P C 0.450 177.748 177.300 -0.003 0.000 1.168 515 P CA 0.333 63.429 63.100 -0.006 0.000 0.759 515 P CB 0.369 32.065 31.700 -0.006 0.000 0.782 516 M N -0.427 119.171 119.600 -0.004 0.000 2.835 516 M HA -0.257 4.225 4.480 0.003 0.000 0.177 516 M C 0.400 176.700 176.300 -0.000 0.000 0.640 516 M CA 1.426 56.725 55.300 -0.003 0.000 0.635 516 M CB -2.174 30.424 32.600 -0.002 0.000 2.307 516 M HN 0.472 nan 8.290 nan 0.000 0.400 517 D N -0.271 120.130 120.400 0.002 0.000 3.163 517 D HA 0.273 4.915 4.640 0.003 0.000 0.228 517 D C 0.259 176.564 176.300 0.009 0.000 1.521 517 D CA 1.614 55.618 54.000 0.006 0.000 1.334 517 D CB 0.808 41.613 40.800 0.008 0.000 1.126 517 D HN 0.594 nan 8.370 nan 0.000 0.304 518 C N 0.525 119.833 119.300 0.013 0.000 3.170 518 C HA 0.750 5.211 4.460 0.003 0.000 0.319 518 C C -0.029 174.974 174.990 0.022 0.000 1.260 518 C CA -1.347 57.685 59.018 0.023 0.000 1.374 518 C CB 0.216 27.979 27.740 0.039 0.000 1.739 518 C HN 0.337 nan 8.230 nan 0.000 0.479 519 L N 1.816 123.057 121.223 0.030 0.000 2.479 519 L HA 0.747 5.088 4.340 0.003 0.000 0.249 519 L C 0.708 177.599 176.870 0.036 0.000 1.178 519 L CA 0.051 54.894 54.840 0.006 0.000 0.811 519 L CB 0.983 43.042 42.059 0.000 0.000 1.187 519 L HN 1.097 nan 8.230 nan 0.000 0.480 520 A N 0.233 123.030 122.820 -0.038 0.000 2.515 520 A HA 0.700 5.022 4.320 0.003 0.000 0.298 520 A C -1.889 175.627 177.584 -0.113 0.000 1.059 520 A CA -0.355 51.700 52.037 0.031 0.000 0.698 520 A CB 1.174 20.187 19.000 0.022 0.000 1.289 520 A HN 0.482 nan 8.150 nan 0.000 0.404 521 Y N 0.153 120.545 120.300 0.153 0.000 2.446 521 Y HA 0.684 5.236 4.550 0.002 0.000 0.345 521 Y C 0.339 176.331 175.900 0.153 0.000 0.984 521 Y CA -0.462 57.743 58.100 0.174 0.000 1.058 521 Y CB 2.136 40.749 38.460 0.257 0.000 1.220 521 Y HN 0.767 nan 8.280 nan 0.000 0.455 522 R N 2.878 123.534 120.500 0.259 0.000 2.255 522 R HA 0.494 4.835 4.340 0.003 0.000 0.326 522 R C -2.255 174.213 176.300 0.280 0.000 0.986 522 R CA -0.483 55.734 56.100 0.195 0.000 0.847 522 R CB 0.227 30.595 30.300 0.112 0.000 1.111 522 R HN 0.536 nan 8.270 nan 0.000 0.452 523 F N 4.469 124.465 119.950 0.078 0.000 2.577 523 F HA 0.425 4.953 4.527 0.002 0.000 0.344 523 F C -1.245 174.599 175.800 0.074 0.000 1.145 523 F CA -0.951 57.069 58.000 0.033 0.000 0.996 523 F CB 1.295 40.264 39.000 -0.052 0.000 1.248 523 F HN 0.551 nan 8.300 nan 0.000 0.447 524 D N 6.461 126.663 120.400 -0.330 0.000 2.175 524 D HA 0.488 5.129 4.640 0.003 0.000 0.248 524 D C -0.354 175.628 176.300 -0.531 0.000 1.047 524 D CA 0.084 53.922 54.000 -0.269 0.000 0.883 524 D CB 2.519 43.234 40.800 -0.141 0.000 1.180 524 D HN 0.402 nan 8.370 nan 0.000 0.438 525 I N 0.966 121.351 120.570 -0.309 0.000 2.465 525 I HA 0.241 4.412 4.170 0.003 0.000 0.291 525 I C -0.497 175.540 176.117 -0.133 0.000 1.014 525 I CA -0.911 60.217 61.300 -0.288 0.000 1.093 525 I CB 2.211 40.102 38.000 -0.182 0.000 1.267 525 I HN -0.072 nan 8.210 nan 0.000 0.431 526 V N 6.938 126.788 119.914 -0.106 0.000 2.357 526 V HA 0.448 4.570 4.120 0.003 0.000 0.284 526 V C 0.086 176.176 176.094 -0.007 0.000 1.018 526 V CA -0.517 61.750 62.300 -0.055 0.000 0.841 526 V CB 1.310 33.091 31.823 -0.069 0.000 0.991 526 V HN 0.488 nan 8.190 nan 0.000 0.437 527 L N 3.873 125.108 121.223 0.019 0.000 2.387 527 L HA 0.601 4.942 4.340 0.003 0.000 0.266 527 L C 0.776 177.691 176.870 0.074 0.000 1.059 527 L CA -0.995 53.880 54.840 0.059 0.000 0.801 527 L CB 1.003 43.104 42.059 0.069 0.000 1.223 527 L HN 0.531 nan 8.230 nan 0.000 0.456 528 R N 0.399 120.965 120.500 0.109 0.000 2.566 528 R HA 0.046 4.387 4.340 0.003 0.000 0.273 528 R C 0.278 176.705 176.300 0.212 0.000 0.981 528 R CA 0.116 56.306 56.100 0.150 0.000 1.091 528 R CB -0.031 30.391 30.300 0.205 0.000 0.924 528 R HN 0.805 nan 8.270 nan 0.000 0.411 529 G N 1.758 110.615 108.800 0.094 0.000 2.398 529 G HA2 -0.001 3.961 3.960 0.003 0.000 0.246 529 G HA3 -0.001 3.961 3.960 0.003 0.000 0.246 529 G C -0.642 174.428 174.900 0.283 0.000 1.289 529 G CA -0.335 44.833 45.100 0.113 0.000 0.869 529 G HN 0.545 nan 8.290 nan 0.000 0.543 530 Q N 0.644 120.602 119.800 0.264 0.000 2.307 530 Q HA 0.507 4.849 4.340 0.003 0.000 0.262 530 Q C 0.203 176.080 176.000 -0.204 0.000 0.961 530 Q CA -0.840 54.845 55.803 -0.196 0.000 0.882 530 Q CB 1.047 29.705 28.738 -0.133 0.000 1.264 530 Q HN 0.775 nan 8.270 nan 0.000 0.446 531 R N 0.164 120.473 120.500 -0.318 0.000 2.867 531 R HA 0.750 5.091 4.340 0.003 0.000 0.268 531 R C -1.134 174.985 176.300 -0.301 0.000 1.014 531 R CA -0.854 55.056 56.100 -0.316 0.000 0.946 531 R CB 0.758 30.908 30.300 -0.249 0.000 1.208 531 R HN 0.338 nan 8.270 nan 0.000 0.477 532 K N 0.626 120.878 120.400 -0.246 0.000 2.237 532 K HA 0.250 4.571 4.320 0.003 0.000 0.270 532 K C 0.352 176.806 176.600 -0.243 0.000 1.015 532 K CA -0.007 56.161 56.287 -0.199 0.000 0.949 532 K CB 0.304 32.720 32.500 -0.141 0.000 0.976 532 K HN 0.786 nan 8.250 nan 0.000 0.472 533 T N -0.332 114.101 114.554 -0.201 0.000 2.802 533 T HA 0.472 4.824 4.350 0.003 0.000 0.305 533 T C 0.088 174.691 174.700 -0.163 0.000 1.053 533 T CA 0.389 62.357 62.100 -0.220 0.000 1.058 533 T CB 0.110 68.909 68.868 -0.115 0.000 0.988 533 T HN 1.217 nan 8.240 nan 0.000 0.539 534 H N -1.499 117.542 119.070 -0.048 0.000 3.085 534 H HA 0.413 4.971 4.556 0.003 0.000 0.356 534 H C -0.461 174.884 175.328 0.028 0.000 1.178 534 H CA -2.428 53.549 56.048 -0.118 0.000 1.214 534 H CB -0.459 29.234 29.762 -0.115 0.000 1.881 534 H HN 0.603 nan 8.280 nan 0.000 0.538 535 F N -0.751 119.294 119.950 0.159 0.000 3.056 535 F HA -0.261 4.267 4.527 0.003 0.000 0.266 535 F C 0.474 176.320 175.800 0.078 0.000 0.957 535 F CA 1.330 59.380 58.000 0.084 0.000 0.894 535 F CB -1.579 37.447 39.000 0.043 0.000 0.832 535 F HN 0.720 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.304 120.200 0.173 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.736 29.700 0.059 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440