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 2ilr_1_A DATA FIRST_RESID 275 DATA SEQUENCE AESLELPKAI QDQLPRLQQL LKTLEEXXXX XXXAPPVELQ LLHECSPSQM DATA SEQUENCE DLLCAQLQLP QLSDLGLLRL CTWLLALSPD LSLSNATVLT RSLFLGRILS DATA SEQUENCE LTSSASRLLT TALTSFAAKY TYPVCSALLD PVLQAPGTGP AQTELLCCLV DATA SEQUENCE KMESLEPDAQ VLMLGQILEL PWKEETFLVL QSLLERQVEM TPEKFSVLME DATA SEQUENCE KLCKXXXXXT TSMAYAKLML TVMTKYQANI TETQRLGLAM ALEPNTTFLR DATA SEQUENCE KSLKAALKHL G 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 275 A HA 0.000 nan 4.320 nan 0.000 0.244 275 A C 0.000 177.583 177.584 -0.002 0.000 1.274 275 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 275 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 276 E N 1.113 121.312 120.200 -0.002 0.000 2.482 276 E HA 0.094 4.445 4.350 0.002 0.000 0.196 276 E C 0.208 176.807 176.600 -0.001 0.000 1.047 276 E CA 0.870 57.269 56.400 -0.001 0.000 0.869 276 E CB -0.072 29.628 29.700 -0.001 0.000 0.836 276 E HN 0.541 nan 8.360 nan 0.000 0.520 277 S N 0.041 115.740 115.700 -0.001 0.000 3.587 277 S HA -0.189 4.282 4.470 0.002 0.000 0.337 277 S C 0.428 175.027 174.600 -0.000 0.000 1.119 277 S CA 0.233 58.432 58.200 -0.001 0.000 0.976 277 S CB -1.863 61.336 63.200 -0.000 0.000 0.922 277 S HN 0.286 nan 8.310 nan 0.000 0.503 278 L N 1.168 122.391 121.223 -0.000 0.000 2.417 278 L HA 0.301 4.642 4.340 0.002 0.000 0.268 278 L C 0.955 177.825 176.870 -0.000 0.000 1.158 278 L CA 0.277 55.117 54.840 0.000 0.000 0.819 278 L CB 0.412 42.471 42.059 0.000 0.000 1.112 278 L HN 0.293 nan 8.230 nan 0.000 0.458 279 E N 2.747 122.948 120.200 0.001 0.000 2.179 279 E HA 0.406 4.757 4.350 0.002 0.000 0.275 279 E C -0.758 175.843 176.600 0.001 0.000 0.945 279 E CA -0.715 55.685 56.400 0.001 0.000 0.792 279 E CB 2.270 31.971 29.700 0.002 0.000 1.125 279 E HN 0.414 nan 8.360 nan 0.000 0.397 280 L N 3.696 124.919 121.223 -0.000 0.000 2.464 280 L HA 0.207 4.548 4.340 0.002 0.000 0.264 280 L C -2.042 174.829 176.870 0.003 0.000 1.199 280 L CA -1.804 53.036 54.840 0.000 0.000 0.818 280 L CB -0.015 42.043 42.059 -0.002 0.000 1.102 280 L HN 0.230 nan 8.230 nan 0.000 0.473 281 P HA 0.032 nan 4.420 nan 0.000 0.267 281 P C -0.072 177.232 177.300 0.006 0.000 1.200 281 P CA -0.106 62.998 63.100 0.008 0.000 0.772 281 P CB 0.487 32.194 31.700 0.011 0.000 0.855 282 K N 2.283 122.687 120.400 0.006 0.000 2.034 282 K HA -0.260 4.061 4.320 0.002 0.000 0.214 282 K C 1.940 178.543 176.600 0.005 0.000 1.051 282 K CA 2.234 58.524 56.287 0.005 0.000 0.931 282 K CB -0.916 31.587 32.500 0.005 0.000 0.715 282 K HN 0.475 nan 8.250 nan 0.000 0.446 283 A N 1.374 124.198 122.820 0.006 0.000 1.978 283 A HA -0.156 4.165 4.320 0.002 0.000 0.220 283 A C 2.098 179.685 177.584 0.005 0.000 1.170 283 A CA 1.276 53.317 52.037 0.006 0.000 0.636 283 A CB -0.439 18.567 19.000 0.009 0.000 0.810 283 A HN 0.149 nan 8.150 nan 0.000 0.448 284 I N -0.212 120.361 120.570 0.005 0.000 2.233 284 I HA -0.213 3.958 4.170 0.002 0.000 0.243 284 I C 2.577 178.694 176.117 0.000 0.000 1.093 284 I CA 1.335 62.636 61.300 0.002 0.000 1.380 284 I CB -1.635 36.366 38.000 0.001 0.000 1.067 284 I HN 0.487 nan 8.210 nan 0.000 0.413 285 Q N 0.560 120.361 119.800 0.001 0.000 2.061 285 Q HA -0.233 4.107 4.340 0.002 0.000 0.204 285 Q C 1.800 177.800 176.000 0.000 0.000 0.984 285 Q CA 1.736 57.539 55.803 -0.000 0.000 0.846 285 Q CB -0.166 28.572 28.738 0.000 0.000 0.902 285 Q HN 0.467 nan 8.270 nan 0.000 0.421 286 D N 0.385 120.786 120.400 0.001 0.000 2.117 286 D HA -0.125 4.516 4.640 0.002 0.000 0.197 286 D C 1.648 177.949 176.300 0.001 0.000 0.987 286 D CA 1.042 55.042 54.000 0.001 0.000 0.829 286 D CB -0.058 40.743 40.800 0.002 0.000 0.961 286 D HN 0.196 nan 8.370 nan 0.000 0.460 287 Q N -0.044 119.757 119.800 0.002 0.000 2.320 287 Q HA 0.071 4.412 4.340 0.002 0.000 0.201 287 Q C 1.835 177.837 176.000 0.003 0.000 0.910 287 Q CA -0.169 55.635 55.803 0.002 0.000 0.946 287 Q CB 0.403 29.142 28.738 0.001 0.000 1.062 287 Q HN 0.226 nan 8.270 nan 0.000 0.503 288 L N 2.582 123.806 121.223 0.001 0.000 2.046 288 L HA -0.076 4.265 4.340 0.002 0.000 0.208 288 L C -0.817 176.055 176.870 0.002 0.000 1.077 288 L CA 2.041 56.881 54.840 0.001 0.000 0.747 288 L CB -1.311 40.746 42.059 -0.002 0.000 0.896 288 L HN 0.069 nan 8.230 nan 0.000 0.432 289 P HA -0.175 nan 4.420 nan 0.000 0.217 289 P C 1.537 178.843 177.300 0.009 0.000 1.150 289 P CA 1.444 64.547 63.100 0.004 0.000 0.832 289 P CB -0.126 31.576 31.700 0.003 0.000 0.787 290 R N -0.335 120.171 120.500 0.010 0.000 2.083 290 R HA -0.077 4.264 4.340 0.002 0.000 0.237 290 R C 2.643 178.959 176.300 0.026 0.000 1.137 290 R CA 1.254 57.364 56.100 0.016 0.000 0.951 290 R CB -1.034 29.273 30.300 0.011 0.000 0.851 290 R HN 0.211 nan 8.270 nan 0.000 0.434 291 L N 0.497 121.733 121.223 0.022 0.000 2.046 291 L HA -0.239 4.102 4.340 0.002 0.000 0.208 291 L C 2.572 179.461 176.870 0.031 0.000 1.077 291 L CA 1.500 56.359 54.840 0.032 0.000 0.747 291 L CB -0.394 41.675 42.059 0.018 0.000 0.896 291 L HN 0.265 nan 8.230 nan 0.000 0.432 292 Q N -0.725 119.084 119.800 0.015 0.000 2.124 292 Q HA -0.276 4.065 4.340 0.002 0.000 0.202 292 Q C 2.228 178.236 176.000 0.013 0.000 0.977 292 Q CA 1.492 57.299 55.803 0.007 0.000 0.850 292 Q CB -0.087 28.650 28.738 -0.002 0.000 0.901 292 Q HN 0.497 nan 8.270 nan 0.000 0.429 293 Q N 0.631 120.443 119.800 0.021 0.000 1.993 293 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 293 Q C 2.108 178.135 176.000 0.045 0.000 0.984 293 Q CA 1.197 57.015 55.803 0.026 0.000 0.837 293 Q CB -0.084 28.671 28.738 0.028 0.000 0.902 293 Q HN 0.388 nan 8.270 nan 0.000 0.423 294 L N 0.475 121.744 121.223 0.077 0.000 2.043 294 L HA -0.256 4.085 4.340 0.002 0.000 0.212 294 L C 2.493 179.423 176.870 0.100 0.000 1.075 294 L CA 1.015 55.942 54.840 0.145 0.000 0.752 294 L CB -0.502 41.694 42.059 0.229 0.000 0.891 294 L HN 0.347 nan 8.230 nan 0.000 0.432 295 L N -0.324 120.931 121.223 0.053 0.000 2.046 295 L HA -0.236 4.105 4.340 0.002 0.000 0.208 295 L C 2.760 179.605 176.870 -0.041 0.000 1.077 295 L CA 1.296 56.129 54.840 -0.011 0.000 0.747 295 L CB -0.545 41.502 42.059 -0.020 0.000 0.896 295 L HN 0.268 nan 8.230 nan 0.000 0.432 296 K N 0.115 120.503 120.400 -0.020 0.000 2.032 296 K HA -0.230 4.091 4.320 0.002 0.000 0.209 296 K C 2.196 178.776 176.600 -0.034 0.000 1.048 296 K CA 2.154 58.424 56.287 -0.027 0.000 0.927 296 K CB -0.191 32.301 32.500 -0.013 0.000 0.712 296 K HN 0.451 nan 8.250 nan 0.000 0.441 297 T N -0.023 114.521 114.554 -0.016 0.000 2.759 297 T HA -0.161 4.190 4.350 0.002 0.000 0.269 297 T C 2.064 176.718 174.700 -0.076 0.000 1.042 297 T CA 1.380 63.469 62.100 -0.019 0.000 1.140 297 T CB -0.488 68.398 68.868 0.030 0.000 0.864 297 T HN 0.235 nan 8.240 nan 0.000 0.455 298 L N 0.556 121.696 121.223 -0.139 0.000 2.127 298 L HA -0.047 4.294 4.340 0.002 0.000 0.211 298 L C 2.902 179.670 176.870 -0.170 0.000 1.089 298 L CA 1.705 56.399 54.840 -0.244 0.000 0.757 298 L CB -0.548 41.301 42.059 -0.350 0.000 0.899 298 L HN 0.417 nan 8.230 nan 0.000 0.434 299 E N -0.500 119.629 120.200 -0.117 0.000 2.371 299 E HA -0.030 4.321 4.350 0.002 0.000 0.194 299 E C 0.558 177.117 176.600 -0.069 0.000 1.012 299 E CA -0.017 56.328 56.400 -0.091 0.000 0.860 299 E CB 0.253 29.908 29.700 -0.075 0.000 0.811 299 E HN 0.531 nan 8.360 nan 0.000 0.502 309 P HA 0.486 nan 4.420 nan 0.000 0.275 309 P C -2.381 174.501 177.300 -0.697 0.000 1.228 309 P CA -0.768 61.626 63.100 -1.177 0.000 0.786 309 P CB 0.025 31.324 31.700 -0.668 0.000 0.927 310 P HA 0.024 nan 4.420 nan 0.000 0.274 310 P C 0.861 178.011 177.300 -0.250 0.000 1.246 310 P CA -0.309 62.563 63.100 -0.380 0.000 0.795 310 P CB 0.942 32.448 31.700 -0.324 0.000 1.006 311 V N 1.006 120.834 119.914 -0.144 0.000 2.720 311 V HA -0.229 3.892 4.120 0.002 0.000 0.256 311 V C 2.110 178.165 176.094 -0.066 0.000 1.082 311 V CA 2.011 64.260 62.300 -0.085 0.000 1.101 311 V CB -1.057 30.735 31.823 -0.051 0.000 0.693 311 V HN 0.493 nan 8.190 nan 0.000 0.479 312 E N -0.228 119.927 120.200 -0.075 0.000 2.118 312 E HA -0.217 4.133 4.350 0.002 0.000 0.195 312 E C 1.833 178.410 176.600 -0.038 0.000 0.992 312 E CA 1.259 57.633 56.400 -0.043 0.000 0.804 312 E CB -0.382 29.300 29.700 -0.030 0.000 0.741 312 E HN 0.501 nan 8.360 nan 0.000 0.458 313 L N 0.398 121.578 121.223 -0.072 0.000 2.201 313 L HA -0.140 4.201 4.340 0.002 0.000 0.212 313 L C 2.078 178.932 176.870 -0.026 0.000 1.105 313 L CA 1.443 56.256 54.840 -0.045 0.000 0.775 313 L CB -0.279 41.736 42.059 -0.073 0.000 0.913 313 L HN 0.062 nan 8.230 nan 0.000 0.440 314 Q N -0.746 119.048 119.800 -0.009 0.000 2.291 314 Q HA -0.134 4.207 4.340 0.002 0.000 0.206 314 Q C 2.003 178.061 176.000 0.097 0.000 0.976 314 Q CA 1.311 57.159 55.803 0.075 0.000 0.875 314 Q CB -0.254 28.519 28.738 0.058 0.000 0.927 314 Q HN 0.561 nan 8.270 nan 0.000 0.450 315 L N -0.282 120.962 121.223 0.035 0.000 2.353 315 L HA -0.160 4.180 4.340 0.002 0.000 0.220 315 L C 1.876 178.753 176.870 0.011 0.000 1.133 315 L CA 0.450 55.309 54.840 0.032 0.000 0.798 315 L CB -0.546 41.520 42.059 0.011 0.000 0.922 315 L HN 0.297 nan 8.230 nan 0.000 0.445 316 L N -0.703 120.493 121.223 -0.045 0.000 2.129 316 L HA -0.269 4.072 4.340 0.002 0.000 0.212 316 L C 2.580 179.375 176.870 -0.124 0.000 1.087 316 L CA 1.102 55.875 54.840 -0.111 0.000 0.757 316 L CB -0.918 41.031 42.059 -0.184 0.000 0.896 316 L HN 0.443 nan 8.230 nan 0.000 0.434 317 H N -0.205 118.876 119.070 0.018 0.000 2.521 317 H HA -0.082 4.475 4.556 0.002 0.000 0.286 317 H C 1.949 177.286 175.328 0.015 0.000 1.034 317 H CA 0.726 56.787 56.048 0.021 0.000 1.278 317 H CB 0.148 29.924 29.762 0.023 0.000 1.386 317 H HN 0.403 nan 8.280 nan 0.000 0.567 318 E N 0.399 120.658 120.200 0.098 0.000 2.268 318 E HA -0.055 4.296 4.350 0.002 0.000 0.195 318 E C 0.769 177.393 176.600 0.041 0.000 0.995 318 E CA 0.131 56.567 56.400 0.060 0.000 0.836 318 E CB -0.090 29.632 29.700 0.037 0.000 0.763 318 E HN 0.255 nan 8.360 nan 0.000 0.491 319 C N 2.256 121.573 119.300 0.028 0.000 2.452 319 C HA 0.279 4.740 4.460 0.002 0.000 0.379 319 C C 1.263 176.267 174.990 0.023 0.000 1.275 319 C CA -0.998 58.029 59.018 0.015 0.000 2.056 319 C CB 0.418 28.156 27.740 -0.004 0.000 2.506 319 C HN 0.292 nan 8.230 nan 0.000 0.560 320 S N 3.367 119.080 115.700 0.021 0.000 2.600 320 S HA 0.196 4.667 4.470 0.002 0.000 0.265 320 S C -1.899 172.711 174.600 0.016 0.000 1.325 320 S CA -0.610 57.604 58.200 0.023 0.000 1.002 320 S CB 0.302 63.514 63.200 0.020 0.000 0.921 320 S HN 0.567 nan 8.310 nan 0.000 0.554 321 P HA -0.036 nan 4.420 nan 0.000 0.216 321 P C 1.481 178.785 177.300 0.006 0.000 1.150 321 P CA 1.270 64.378 63.100 0.013 0.000 0.837 321 P CB -0.143 31.569 31.700 0.020 0.000 0.786 322 S N -0.565 115.140 115.700 0.008 0.000 2.368 322 S HA -0.213 4.258 4.470 0.002 0.000 0.225 322 S C 1.959 176.560 174.600 0.000 0.000 1.030 322 S CA 1.257 59.460 58.200 0.005 0.000 0.999 322 S CB -0.808 62.396 63.200 0.007 0.000 0.844 322 S HN 0.329 nan 8.310 nan 0.000 0.459 323 Q N 0.064 119.865 119.800 0.002 0.000 2.119 323 Q HA -0.049 4.292 4.340 0.002 0.000 0.201 323 Q C 2.200 178.195 176.000 -0.009 0.000 0.972 323 Q CA 1.278 57.080 55.803 -0.002 0.000 0.847 323 Q CB -0.256 28.483 28.738 0.002 0.000 0.903 323 Q HN 0.423 nan 8.270 nan 0.000 0.433 324 M N 1.103 120.696 119.600 -0.010 0.000 2.108 324 M HA -0.203 4.278 4.480 0.002 0.000 0.261 324 M C 1.311 177.596 176.300 -0.024 0.000 1.066 324 M CA 1.914 57.202 55.300 -0.021 0.000 1.107 324 M CB -0.258 32.328 32.600 -0.023 0.000 1.356 324 M HN 0.092 nan 8.290 nan 0.000 0.406 325 D N -0.623 119.767 120.400 -0.017 0.000 2.097 325 D HA -0.194 4.447 4.640 0.002 0.000 0.195 325 D C 1.893 178.180 176.300 -0.021 0.000 0.989 325 D CA 1.523 55.511 54.000 -0.019 0.000 0.827 325 D CB -0.223 40.571 40.800 -0.011 0.000 0.966 325 D HN 0.385 nan 8.370 nan 0.000 0.456 326 L N 0.020 121.234 121.223 -0.016 0.000 2.017 326 L HA -0.058 4.283 4.340 0.002 0.000 0.208 326 L C 2.163 179.021 176.870 -0.020 0.000 1.073 326 L CA 1.479 56.310 54.840 -0.015 0.000 0.745 326 L CB -0.974 41.079 42.059 -0.010 0.000 0.894 326 L HN 0.243 nan 8.230 nan 0.000 0.432 327 L N -0.605 120.605 121.223 -0.021 0.000 2.012 327 L HA -0.244 4.097 4.340 0.002 0.000 0.210 327 L C 2.541 179.391 176.870 -0.033 0.000 1.073 327 L CA 2.149 56.974 54.840 -0.024 0.000 0.748 327 L CB -1.085 40.959 42.059 -0.024 0.000 0.891 327 L HN 0.433 nan 8.230 nan 0.000 0.431 328 C N -0.271 119.005 119.300 -0.041 0.000 2.413 328 C HA -0.165 4.296 4.460 0.002 0.000 0.276 328 C C 3.011 177.969 174.990 -0.052 0.000 1.248 328 C CA 0.718 59.702 59.018 -0.056 0.000 1.742 328 C CB -1.777 25.923 27.740 -0.066 0.000 2.017 328 C HN 0.746 nan 8.230 nan 0.000 0.481 329 A N -0.024 122.772 122.820 -0.041 0.000 1.877 329 A HA -0.243 4.078 4.320 0.002 0.000 0.216 329 A C 2.089 179.653 177.584 -0.033 0.000 1.186 329 A CA 1.628 53.644 52.037 -0.036 0.000 0.620 329 A CB -0.633 18.351 19.000 -0.027 0.000 0.822 329 A HN 0.761 nan 8.150 nan 0.000 0.443 330 Q N -0.598 119.185 119.800 -0.028 0.000 2.224 330 Q HA 0.048 4.389 4.340 0.002 0.000 0.203 330 Q C 1.777 177.761 176.000 -0.027 0.000 0.970 330 Q CA 0.854 56.643 55.803 -0.024 0.000 0.865 330 Q CB -0.203 28.524 28.738 -0.018 0.000 0.922 330 Q HN 0.657 nan 8.270 nan 0.000 0.445 331 L N 0.065 121.268 121.223 -0.033 0.000 2.418 331 L HA -0.043 4.297 4.340 0.002 0.000 0.218 331 L C 0.358 177.200 176.870 -0.046 0.000 1.125 331 L CA 0.351 55.169 54.840 -0.036 0.000 0.835 331 L CB -0.012 42.023 42.059 -0.040 0.000 0.953 331 L HN 0.285 nan 8.230 nan 0.000 0.454 332 Q N -0.675 119.096 119.800 -0.049 0.000 2.487 332 Q HA -0.224 4.116 4.340 0.002 0.000 0.279 332 Q C 1.158 177.114 176.000 -0.074 0.000 1.228 332 Q CA 0.072 55.842 55.803 -0.054 0.000 0.873 332 Q CB -1.878 26.833 28.738 -0.045 0.000 1.260 332 Q HN 0.513 nan 8.270 nan 0.000 0.471 333 L N -0.671 120.498 121.223 -0.090 0.000 2.043 333 L HA -0.172 4.169 4.340 0.002 0.000 0.212 333 L C -0.638 176.147 176.870 -0.142 0.000 1.075 333 L CA 1.794 56.557 54.840 -0.128 0.000 0.752 333 L CB -1.301 40.665 42.059 -0.155 0.000 0.891 333 L HN 0.259 nan 8.230 nan 0.000 0.432 334 P HA -0.159 nan 4.420 nan 0.000 0.223 334 P C 1.222 178.466 177.300 -0.094 0.000 1.144 334 P CA 1.043 64.078 63.100 -0.109 0.000 0.783 334 P CB 0.021 31.675 31.700 -0.077 0.000 0.771 335 Q N -1.207 118.542 119.800 -0.084 0.000 2.360 335 Q HA 0.161 4.502 4.340 0.002 0.000 0.202 335 Q C 0.665 176.618 176.000 -0.078 0.000 0.915 335 Q CA -0.058 55.703 55.803 -0.070 0.000 0.943 335 Q CB -0.096 28.609 28.738 -0.055 0.000 1.064 335 Q HN 0.374 nan 8.270 nan 0.000 0.511 336 L N 1.972 123.135 121.223 -0.101 0.000 2.483 336 L HA -0.003 4.338 4.340 0.002 0.000 0.276 336 L C 1.014 177.828 176.870 -0.094 0.000 1.213 336 L CA -0.093 54.683 54.840 -0.106 0.000 0.843 336 L CB 0.303 42.277 42.059 -0.142 0.000 1.107 336 L HN 0.099 nan 8.230 nan 0.000 0.487 337 S N 0.273 115.922 115.700 -0.084 0.000 2.608 337 S HA 0.042 4.513 4.470 0.002 0.000 0.261 337 S C 0.609 175.163 174.600 -0.076 0.000 1.314 337 S CA -0.743 57.415 58.200 -0.070 0.000 0.992 337 S CB 0.897 64.060 63.200 -0.062 0.000 0.935 337 S HN 0.591 nan 8.310 nan 0.000 0.564 338 D N 0.081 120.447 120.400 -0.056 0.000 2.149 338 D HA -0.080 4.561 4.640 0.002 0.000 0.198 338 D C 1.690 177.958 176.300 -0.054 0.000 0.990 338 D CA 0.793 54.766 54.000 -0.046 0.000 0.839 338 D CB -0.399 40.388 40.800 -0.022 0.000 0.948 338 D HN 0.423 nan 8.370 nan 0.000 0.460 339 L N 0.742 121.929 121.223 -0.059 0.000 2.027 339 L HA 0.047 4.388 4.340 0.002 0.000 0.206 339 L C 2.211 179.018 176.870 -0.105 0.000 1.074 339 L CA 2.041 56.840 54.840 -0.070 0.000 0.745 339 L CB -1.083 40.938 42.059 -0.064 0.000 0.898 339 L HN 0.058 nan 8.230 nan 0.000 0.433 340 G N -0.366 108.364 108.800 -0.116 0.000 2.440 340 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 340 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 340 G C 1.596 176.392 174.900 -0.173 0.000 1.154 340 G CA 1.024 46.033 45.100 -0.152 0.000 0.767 340 G HN 0.422 nan 8.290 nan 0.000 0.552 341 L N 0.144 121.273 121.223 -0.156 0.000 2.017 341 L HA 0.039 4.380 4.340 0.002 0.000 0.208 341 L C 2.542 179.324 176.870 -0.147 0.000 1.073 341 L CA 1.733 56.458 54.840 -0.190 0.000 0.745 341 L CB -0.690 41.256 42.059 -0.188 0.000 0.894 341 L HN 0.197 nan 8.230 nan 0.000 0.432 342 L N -0.315 120.857 121.223 -0.086 0.000 2.017 342 L HA -0.179 4.162 4.340 0.002 0.000 0.208 342 L C 2.697 179.520 176.870 -0.078 0.000 1.073 342 L CA 1.721 56.539 54.840 -0.037 0.000 0.745 342 L CB -0.653 41.397 42.059 -0.015 0.000 0.894 342 L HN 0.250 nan 8.230 nan 0.000 0.432 343 R N -1.022 119.385 120.500 -0.156 0.000 2.083 343 R HA -0.182 4.159 4.340 0.002 0.000 0.237 343 R C 2.183 178.276 176.300 -0.345 0.000 1.137 343 R CA 1.654 57.591 56.100 -0.272 0.000 0.951 343 R CB -0.795 29.289 30.300 -0.359 0.000 0.851 343 R HN 0.325 nan 8.270 nan 0.000 0.434 344 L N 0.641 121.695 121.223 -0.282 0.000 2.046 344 L HA -0.191 4.150 4.340 0.002 0.000 0.208 344 L C 2.054 178.903 176.870 -0.035 0.000 1.077 344 L CA 1.639 56.373 54.840 -0.176 0.000 0.747 344 L CB -0.534 41.425 42.059 -0.167 0.000 0.896 344 L HN 0.220 nan 8.230 nan 0.000 0.432 345 C N -1.020 118.246 119.300 -0.056 0.000 2.429 345 C HA -0.155 4.306 4.460 0.002 0.000 0.277 345 C C 2.628 177.748 174.990 0.217 0.000 1.262 345 C CA 1.379 60.433 59.018 0.060 0.000 1.733 345 C CB -1.255 26.550 27.740 0.109 0.000 2.010 345 C HN 0.628 nan 8.230 nan 0.000 0.483 346 T N -0.324 114.316 114.554 0.144 0.000 2.684 346 T HA -0.203 4.148 4.350 0.002 0.000 0.267 346 T C 1.486 176.380 174.700 0.323 0.000 1.036 346 T CA 1.633 63.845 62.100 0.187 0.000 1.148 346 T CB -0.280 68.642 68.868 0.090 0.000 0.863 346 T HN 0.594 nan 8.240 nan 0.000 0.436 347 W N 1.440 122.785 121.300 0.075 0.000 2.355 347 W HA 0.087 4.748 4.660 0.001 0.000 0.309 347 W C 2.130 178.711 176.519 0.103 0.000 1.206 347 W CA 0.122 57.508 57.345 0.069 0.000 1.284 347 W CB -1.247 28.233 29.460 0.033 0.000 1.145 347 W HN 0.248 nan 8.180 nan 0.000 0.502 348 L N -0.523 120.919 121.223 0.365 0.000 2.083 348 L HA -0.217 4.124 4.340 0.002 0.000 0.209 348 L C 2.297 179.405 176.870 0.396 0.000 1.083 348 L CA 0.966 55.999 54.840 0.322 0.000 0.752 348 L CB -0.973 41.261 42.059 0.292 0.000 0.899 348 L HN -0.066 nan 8.230 nan 0.000 0.433 349 L N -0.520 120.951 121.223 0.413 0.000 2.275 349 L HA -0.121 4.220 4.340 0.002 0.000 0.215 349 L C 2.573 179.586 176.870 0.239 0.000 1.119 349 L CA 0.769 55.823 54.840 0.357 0.000 0.790 349 L CB -0.488 41.749 42.059 0.298 0.000 0.919 349 L HN 0.220 nan 8.230 nan 0.000 0.443 350 A N -0.645 122.308 122.820 0.220 0.000 2.178 350 A HA 0.138 4.459 4.320 0.002 0.000 0.211 350 A C 1.134 178.792 177.584 0.123 0.000 1.157 350 A CA -0.164 51.961 52.037 0.147 0.000 0.780 350 A CB -0.168 18.910 19.000 0.130 0.000 0.828 350 A HN 0.198 nan 8.150 nan 0.000 0.476 351 L N 1.034 122.354 121.223 0.162 0.000 2.525 351 L HA 0.118 4.459 4.340 0.002 0.000 0.278 351 L C 0.415 177.390 176.870 0.175 0.000 1.218 351 L CA 0.203 55.140 54.840 0.161 0.000 0.878 351 L CB 0.774 42.951 42.059 0.196 0.000 1.127 351 L HN 0.257 nan 8.230 nan 0.000 0.492 352 S N 4.981 120.766 115.700 0.142 0.000 2.571 352 S HA 0.600 5.071 4.470 0.002 0.000 0.284 352 S C -2.423 172.208 174.600 0.051 0.000 1.128 352 S CA -1.321 56.937 58.200 0.097 0.000 0.970 352 S CB 1.824 65.052 63.200 0.047 0.000 1.039 352 S HN 0.357 nan 8.310 nan 0.000 0.485 353 P HA 0.250 nan 4.420 nan 0.000 0.274 353 P C -0.758 176.646 177.300 0.173 0.000 1.260 353 P CA -0.301 62.799 63.100 0.001 0.000 0.793 353 P CB 0.268 31.903 31.700 -0.109 0.000 1.048 354 D N -0.267 120.240 120.400 0.179 0.000 2.382 354 D HA 0.128 4.769 4.640 0.002 0.000 0.240 354 D C 0.503 177.057 176.300 0.423 0.000 1.146 354 D CA 0.059 54.238 54.000 0.298 0.000 0.897 354 D CB 0.102 41.016 40.800 0.189 0.000 1.197 354 D HN 0.217 nan 8.370 nan 0.000 0.432 355 L N 1.217 122.703 121.223 0.438 0.000 2.485 355 L HA 0.017 4.358 4.340 0.002 0.000 0.275 355 L C 1.241 178.275 176.870 0.274 0.000 1.207 355 L CA -0.157 54.833 54.840 0.249 0.000 0.855 355 L CB 0.204 42.254 42.059 -0.015 0.000 1.114 355 L HN 0.413 nan 8.230 nan 0.000 0.485 356 S N 2.333 118.152 115.700 0.197 0.000 2.584 356 S HA 0.030 4.501 4.470 0.002 0.000 0.270 356 S C 0.963 175.652 174.600 0.149 0.000 1.346 356 S CA -0.676 57.621 58.200 0.163 0.000 1.018 356 S CB 0.905 64.181 63.200 0.126 0.000 0.899 356 S HN 0.579 nan 8.310 nan 0.000 0.542 357 L N 2.372 123.686 121.223 0.152 0.000 1.997 357 L HA -0.140 4.200 4.340 0.002 0.000 0.216 357 L C 2.389 179.322 176.870 0.105 0.000 1.074 357 L CA 2.534 57.468 54.840 0.155 0.000 0.763 357 L CB -1.679 40.480 42.059 0.168 0.000 0.890 357 L HN 0.857 nan 8.230 nan 0.000 0.434 358 S N -0.111 115.641 115.700 0.086 0.000 2.383 358 S HA -0.109 4.362 4.470 0.002 0.000 0.227 358 S C 1.753 176.378 174.600 0.041 0.000 1.026 358 S CA 1.107 59.343 58.200 0.060 0.000 0.981 358 S CB -0.570 62.663 63.200 0.055 0.000 0.818 358 S HN 0.536 nan 8.310 nan 0.000 0.472 359 N N 2.047 120.770 118.700 0.039 0.000 2.142 359 N HA 0.034 4.775 4.740 0.002 0.000 0.186 359 N C 1.838 177.344 175.510 -0.007 0.000 1.023 359 N CA 1.296 54.352 53.050 0.010 0.000 0.852 359 N CB -0.636 37.850 38.487 -0.001 0.000 0.998 359 N HN 0.421 nan 8.380 nan 0.000 0.424 360 A N 0.157 122.970 122.820 -0.012 0.000 1.972 360 A HA -0.117 4.204 4.320 0.002 0.000 0.219 360 A C 2.345 179.957 177.584 0.047 0.000 1.169 360 A CA 1.894 53.901 52.037 -0.051 0.000 0.635 360 A CB -0.958 17.936 19.000 -0.177 0.000 0.810 360 A HN 0.297 nan 8.150 nan 0.000 0.446 361 T N -0.416 114.162 114.554 0.039 0.000 2.737 361 T HA -0.111 4.240 4.350 0.002 0.000 0.265 361 T C 1.903 176.624 174.700 0.035 0.000 1.038 361 T CA 1.577 63.698 62.100 0.036 0.000 1.144 361 T CB -0.431 68.448 68.868 0.017 0.000 0.866 361 T HN 0.160 nan 8.240 nan 0.000 0.434 362 V N 1.779 121.705 119.914 0.019 0.000 2.287 362 V HA -0.121 4.000 4.120 0.002 0.000 0.248 362 V C 2.554 178.643 176.094 -0.008 0.000 1.053 362 V CA 1.239 63.542 62.300 0.004 0.000 1.027 362 V CB -0.627 31.193 31.823 -0.005 0.000 0.646 362 V HN 0.351 nan 8.190 nan 0.000 0.447 363 L N -0.058 121.156 121.223 -0.015 0.000 2.017 363 L HA -0.160 4.181 4.340 0.002 0.000 0.208 363 L C 2.614 179.450 176.870 -0.056 0.000 1.073 363 L CA 2.445 57.246 54.840 -0.065 0.000 0.745 363 L CB -1.848 40.159 42.059 -0.085 0.000 0.894 363 L HN 0.403 nan 8.230 nan 0.000 0.432 364 T N -0.529 114.077 114.554 0.086 0.000 2.635 364 T HA -0.243 4.108 4.350 0.002 0.000 0.267 364 T C 2.048 176.858 174.700 0.184 0.000 1.040 364 T CA 1.531 63.778 62.100 0.245 0.000 1.156 364 T CB -0.128 68.916 68.868 0.294 0.000 0.863 364 T HN 0.291 nan 8.240 nan 0.000 0.430 365 R N 0.664 121.217 120.500 0.089 0.000 2.073 365 R HA -0.054 4.287 4.340 0.002 0.000 0.234 365 R C 2.960 179.261 176.300 0.002 0.000 1.134 365 R CA 1.536 57.669 56.100 0.055 0.000 0.952 365 R CB -0.571 29.745 30.300 0.027 0.000 0.850 365 R HN 0.264 nan 8.270 nan 0.000 0.433 366 S N 0.602 116.275 115.700 -0.044 0.000 2.368 366 S HA -0.062 4.409 4.470 0.002 0.000 0.225 366 S C 1.907 176.404 174.600 -0.171 0.000 1.030 366 S CA 0.988 59.133 58.200 -0.092 0.000 0.999 366 S CB -0.077 63.064 63.200 -0.097 0.000 0.844 366 S HN 0.194 nan 8.310 nan 0.000 0.459 367 L N -0.916 120.140 121.223 -0.279 0.000 2.044 367 L HA 0.048 4.389 4.340 0.002 0.000 0.205 367 L C 1.793 178.286 176.870 -0.630 0.000 1.075 367 L CA 1.313 55.798 54.840 -0.591 0.000 0.747 367 L CB -0.302 41.130 42.059 -1.045 0.000 0.903 367 L HN 0.349 nan 8.230 nan 0.000 0.435 368 F N -2.626 117.272 119.950 -0.085 0.000 2.712 368 F HA 0.086 4.614 4.527 0.002 0.000 0.297 368 F C 1.766 177.542 175.800 -0.039 0.000 1.114 368 F CA -0.242 57.724 58.000 -0.057 0.000 1.305 368 F CB -0.180 38.797 39.000 -0.038 0.000 1.086 368 F HN -0.166 nan 8.300 nan 0.000 0.599 369 L N 1.009 122.309 121.223 0.129 0.000 1.989 369 L HA -0.024 4.317 4.340 0.002 0.000 0.211 369 L C 2.420 179.315 176.870 0.041 0.000 1.071 369 L CA 2.451 57.336 54.840 0.075 0.000 0.749 369 L CB -1.335 40.750 42.059 0.043 0.000 0.890 369 L HN 0.163 nan 8.230 nan 0.000 0.431 370 G N -0.992 107.816 108.800 0.013 0.000 2.440 370 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 370 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 370 G C 1.759 176.662 174.900 0.005 0.000 1.154 370 G CA 0.902 46.001 45.100 -0.001 0.000 0.767 370 G HN 0.413 nan 8.290 nan 0.000 0.552 371 R N -0.224 120.283 120.500 0.012 0.000 2.081 371 R HA 0.032 4.373 4.340 0.002 0.000 0.235 371 R C 2.600 178.924 176.300 0.039 0.000 1.131 371 R CA 1.218 57.332 56.100 0.023 0.000 0.960 371 R CB -0.373 29.953 30.300 0.042 0.000 0.856 371 R HN 0.395 nan 8.270 nan 0.000 0.436 372 I N 0.718 121.325 120.570 0.061 0.000 2.202 372 I HA -0.266 3.905 4.170 0.002 0.000 0.242 372 I C 2.163 178.292 176.117 0.020 0.000 1.091 372 I CA 1.173 62.500 61.300 0.045 0.000 1.368 372 I CB -0.201 37.828 38.000 0.049 0.000 1.058 372 I HN 0.147 nan 8.210 nan 0.000 0.410 373 L N -0.200 121.033 121.223 0.016 0.000 2.131 373 L HA -0.188 4.153 4.340 0.002 0.000 0.210 373 L C 2.434 179.304 176.870 0.000 0.000 1.092 373 L CA 1.048 55.891 54.840 0.005 0.000 0.759 373 L CB -0.488 41.572 42.059 0.002 0.000 0.903 373 L HN 0.174 nan 8.230 nan 0.000 0.435 374 S N -0.404 115.297 115.700 0.002 0.000 2.522 374 S HA 0.110 4.581 4.470 0.002 0.000 0.227 374 S C 0.902 175.502 174.600 -0.001 0.000 0.986 374 S CA 0.012 58.211 58.200 -0.002 0.000 0.929 374 S CB -0.172 63.026 63.200 -0.003 0.000 0.769 374 S HN 0.175 nan 8.310 nan 0.000 0.529 375 L N 2.263 123.488 121.223 0.002 0.000 2.499 375 L HA 0.044 4.385 4.340 0.002 0.000 0.273 375 L C 1.551 178.419 176.870 -0.003 0.000 1.195 375 L CA 0.150 54.991 54.840 0.001 0.000 0.882 375 L CB 0.464 42.525 42.059 0.003 0.000 1.133 375 L HN 0.240 nan 8.230 nan 0.000 0.483 376 T N -3.015 111.537 114.554 -0.004 0.000 2.975 376 T HA 0.206 4.557 4.350 0.002 0.000 0.257 376 T C 0.611 175.308 174.700 -0.005 0.000 1.003 376 T CA -0.220 61.877 62.100 -0.005 0.000 0.932 376 T CB 0.496 69.360 68.868 -0.005 0.000 1.087 376 T HN 0.435 nan 8.240 nan 0.000 0.512 377 S N 0.835 116.533 115.700 -0.004 0.000 2.667 377 S HA 0.646 5.117 4.470 0.002 0.000 0.292 377 S C -0.394 174.205 174.600 -0.002 0.000 1.126 377 S CA -0.733 57.465 58.200 -0.003 0.000 0.881 377 S CB 1.908 65.106 63.200 -0.003 0.000 1.132 377 S HN 0.324 nan 8.310 nan 0.000 0.492 378 S N 1.849 117.548 115.700 -0.003 0.000 2.554 378 S HA 0.258 4.729 4.470 0.002 0.000 0.290 378 S C 0.565 175.166 174.600 0.002 0.000 1.309 378 S CA -0.226 57.973 58.200 -0.002 0.000 1.047 378 S CB 0.026 63.225 63.200 -0.002 0.000 0.828 378 S HN 0.902 nan 8.310 nan 0.000 0.509 379 A N 3.290 126.113 122.820 0.005 0.000 2.531 379 A HA 0.381 4.702 4.320 0.002 0.000 0.236 379 A C 0.928 178.519 177.584 0.012 0.000 1.062 379 A CA -0.271 51.773 52.037 0.013 0.000 0.760 379 A CB -0.159 18.851 19.000 0.017 0.000 0.995 379 A HN 1.007 nan 8.150 nan 0.000 0.501 380 S N 1.969 117.678 115.700 0.015 0.000 2.580 380 S HA 0.097 4.568 4.470 0.002 0.000 0.266 380 S C 1.314 175.924 174.600 0.016 0.000 1.354 380 S CA 0.346 58.554 58.200 0.012 0.000 1.008 380 S CB 0.496 63.702 63.200 0.010 0.000 0.898 380 S HN 0.862 nan 8.310 nan 0.000 0.555 381 R N 0.223 120.730 120.500 0.012 0.000 2.091 381 R HA -0.092 4.249 4.340 0.002 0.000 0.238 381 R C 2.027 178.340 176.300 0.021 0.000 1.136 381 R CA 1.778 57.886 56.100 0.014 0.000 0.959 381 R CB -0.652 29.653 30.300 0.009 0.000 0.856 381 R HN 0.823 nan 8.270 nan 0.000 0.437 382 L N 0.553 121.787 121.223 0.020 0.000 2.093 382 L HA -0.172 4.169 4.340 0.002 0.000 0.208 382 L C 2.464 179.366 176.870 0.053 0.000 1.085 382 L CA 0.423 55.279 54.840 0.026 0.000 0.755 382 L CB -0.399 41.666 42.059 0.009 0.000 0.904 382 L HN 0.266 nan 8.230 nan 0.000 0.435 383 L N -0.452 120.806 121.223 0.058 0.000 2.027 383 L HA -0.163 4.178 4.340 0.002 0.000 0.206 383 L C 2.458 179.390 176.870 0.102 0.000 1.074 383 L CA 2.109 57.012 54.840 0.105 0.000 0.745 383 L CB -0.885 41.226 42.059 0.086 0.000 0.898 383 L HN 0.124 nan 8.230 nan 0.000 0.433 384 T N -0.947 113.637 114.554 0.051 0.000 2.720 384 T HA -0.170 4.181 4.350 0.002 0.000 0.268 384 T C 1.702 176.421 174.700 0.032 0.000 1.037 384 T CA 1.957 64.070 62.100 0.023 0.000 1.144 384 T CB -0.515 68.359 68.868 0.011 0.000 0.864 384 T HN 0.459 nan 8.240 nan 0.000 0.444 385 T N 2.037 116.619 114.554 0.047 0.000 2.708 385 T HA -0.011 4.340 4.350 0.002 0.000 0.266 385 T C 2.435 177.192 174.700 0.094 0.000 1.037 385 T CA 1.145 63.279 62.100 0.056 0.000 1.146 385 T CB -0.624 68.272 68.868 0.046 0.000 0.865 385 T HN 0.433 nan 8.240 nan 0.000 0.435 386 A N 1.516 124.417 122.820 0.135 0.000 1.865 386 A HA -0.064 4.257 4.320 0.002 0.000 0.217 386 A C 2.289 180.044 177.584 0.285 0.000 1.191 386 A CA 1.643 53.821 52.037 0.234 0.000 0.623 386 A CB -0.988 18.173 19.000 0.268 0.000 0.826 386 A HN 0.408 nan 8.150 nan 0.000 0.444 387 L N 0.382 121.669 121.223 0.106 0.000 2.012 387 L HA -0.153 4.188 4.340 0.002 0.000 0.210 387 L C 2.755 179.548 176.870 -0.129 0.000 1.073 387 L CA 3.140 57.749 54.840 -0.386 0.000 0.748 387 L CB -0.930 40.828 42.059 -0.501 0.000 0.891 387 L HN 0.593 nan 8.230 nan 0.000 0.431 388 T N -3.617 110.918 114.554 -0.032 0.000 2.857 388 T HA -0.121 4.230 4.350 0.002 0.000 0.266 388 T C 2.024 176.751 174.700 0.045 0.000 1.048 388 T CA 1.209 63.305 62.100 -0.006 0.000 1.139 388 T CB -0.940 67.925 68.868 -0.005 0.000 0.874 388 T HN 0.544 nan 8.240 nan 0.000 0.455 389 S N 0.755 116.512 115.700 0.096 0.000 2.387 389 S HA -0.014 4.457 4.470 0.002 0.000 0.226 389 S C 1.801 176.514 174.600 0.188 0.000 1.026 389 S CA 0.468 58.741 58.200 0.122 0.000 0.972 389 S CB -1.013 62.266 63.200 0.132 0.000 0.814 389 S HN 0.414 nan 8.310 nan 0.000 0.477 390 F N 2.946 122.964 119.950 0.112 0.000 2.146 390 F HA 0.233 4.761 4.527 0.002 0.000 0.298 390 F C 2.543 178.445 175.800 0.171 0.000 1.096 390 F CA 0.723 58.838 58.000 0.190 0.000 1.275 390 F CB -0.872 38.285 39.000 0.262 0.000 1.008 390 F HN 0.300 nan 8.300 nan 0.000 0.480 391 A N 0.044 122.904 122.820 0.067 0.000 2.015 391 A HA 0.050 4.371 4.320 0.002 0.000 0.219 391 A C 2.355 179.908 177.584 -0.050 0.000 1.163 391 A CA 1.303 53.323 52.037 -0.030 0.000 0.646 391 A CB -1.375 17.603 19.000 -0.037 0.000 0.806 391 A HN 0.446 nan 8.150 nan 0.000 0.448 392 A N 0.009 122.812 122.820 -0.029 0.000 1.933 392 A HA -0.162 4.159 4.320 0.002 0.000 0.218 392 A C 2.104 179.632 177.584 -0.092 0.000 1.175 392 A CA 2.025 54.038 52.037 -0.039 0.000 0.628 392 A CB -0.343 18.650 19.000 -0.011 0.000 0.814 392 A HN 0.562 nan 8.150 nan 0.000 0.444 393 K N -1.814 118.497 120.400 -0.148 0.000 2.029 393 K HA -0.027 4.294 4.320 0.002 0.000 0.205 393 K C -0.120 176.197 176.600 -0.471 0.000 1.042 393 K CA 0.748 56.842 56.287 -0.321 0.000 0.949 393 K CB -0.135 32.121 32.500 -0.407 0.000 0.740 393 K HN 0.413 nan 8.250 nan 0.000 0.442 394 Y N 1.812 121.916 120.300 -0.328 0.000 2.832 394 Y HA 0.112 4.663 4.550 0.002 0.000 0.372 394 Y C 1.047 176.843 175.900 -0.174 0.000 1.238 394 Y CA -0.288 57.636 58.100 -0.292 0.000 1.713 394 Y CB 0.296 38.418 38.460 -0.563 0.000 1.809 394 Y HN 0.159 nan 8.280 nan 0.000 0.472 395 T N -1.259 113.286 114.554 -0.015 0.000 2.668 395 T HA -0.264 4.087 4.350 0.002 0.000 0.262 395 T C 1.631 176.370 174.700 0.064 0.000 1.045 395 T CA 1.489 63.599 62.100 0.018 0.000 1.152 395 T CB -0.500 68.376 68.868 0.014 0.000 0.864 395 T HN 0.593 nan 8.240 nan 0.000 0.419 396 Y N 3.275 123.581 120.300 0.009 0.000 2.181 396 Y HA -0.022 4.529 4.550 0.001 0.000 0.288 396 Y C -1.003 174.926 175.900 0.048 0.000 1.146 396 Y CA 0.740 58.855 58.100 0.025 0.000 1.164 396 Y CB -1.257 37.217 38.460 0.023 0.000 0.982 396 Y HN 0.193 nan 8.280 nan 0.000 0.515 397 P HA -0.183 nan 4.420 nan 0.000 0.215 397 P C 1.971 179.213 177.300 -0.096 0.000 1.153 397 P CA 2.039 65.079 63.100 -0.100 0.000 0.853 397 P CB -0.019 31.738 31.700 0.094 0.000 0.788 398 V N -0.527 119.374 119.914 -0.021 0.000 2.261 398 V HA -0.287 3.834 4.120 0.002 0.000 0.246 398 V C 2.585 178.638 176.094 -0.068 0.000 1.047 398 V CA 2.099 64.403 62.300 0.006 0.000 1.015 398 V CB -1.540 30.301 31.823 0.029 0.000 0.642 398 V HN 0.193 nan 8.190 nan 0.000 0.446 399 C N 0.917 120.157 119.300 -0.100 0.000 2.398 399 C HA -0.170 4.291 4.460 0.002 0.000 0.276 399 C C 3.234 178.134 174.990 -0.150 0.000 1.222 399 C CA 1.687 60.644 59.018 -0.102 0.000 1.746 399 C CB -1.231 26.475 27.740 -0.058 0.000 2.039 399 C HN 0.773 nan 8.230 nan 0.000 0.470 400 S N 1.535 117.043 115.700 -0.320 0.000 2.406 400 S HA -0.004 4.467 4.470 0.002 0.000 0.228 400 S C 1.933 176.438 174.600 -0.159 0.000 1.020 400 S CA 1.179 59.195 58.200 -0.307 0.000 0.965 400 S CB -0.515 62.307 63.200 -0.630 0.000 0.798 400 S HN 0.644 nan 8.310 nan 0.000 0.488 401 A N 1.662 124.405 122.820 -0.129 0.000 1.930 401 A HA 0.257 4.578 4.320 0.002 0.000 0.217 401 A C 2.185 179.758 177.584 -0.019 0.000 1.175 401 A CA 1.095 53.105 52.037 -0.045 0.000 0.627 401 A CB -0.556 18.444 19.000 -0.000 0.000 0.815 401 A HN 0.531 nan 8.150 nan 0.000 0.443 402 L N -1.501 119.707 121.223 -0.025 0.000 2.463 402 L HA 0.129 4.470 4.340 0.002 0.000 0.219 402 L C 2.269 179.127 176.870 -0.019 0.000 1.088 402 L CA 0.128 54.962 54.840 -0.010 0.000 0.849 402 L CB -0.228 41.823 42.059 -0.014 0.000 1.012 402 L HN 0.392 nan 8.230 nan 0.000 0.468 403 L N 0.508 121.713 121.223 -0.030 0.000 1.971 403 L HA -0.266 4.075 4.340 0.002 0.000 0.215 403 L C 1.973 178.835 176.870 -0.014 0.000 1.072 403 L CA 2.118 56.944 54.840 -0.024 0.000 0.758 403 L CB -0.339 41.708 42.059 -0.020 0.000 0.889 403 L HN 0.188 nan 8.230 nan 0.000 0.433 404 D N -0.357 120.039 120.400 -0.006 0.000 2.078 404 D HA -0.128 4.513 4.640 0.002 0.000 0.193 404 D C -0.635 175.665 176.300 -0.001 0.000 0.990 404 D CA 2.045 56.047 54.000 0.003 0.000 0.827 404 D CB -1.708 39.098 40.800 0.010 0.000 0.975 404 D HN 0.351 nan 8.370 nan 0.000 0.451 405 P HA -0.055 nan 4.420 nan 0.000 0.219 405 P C 1.726 179.023 177.300 -0.005 0.000 1.150 405 P CA 0.717 63.816 63.100 -0.001 0.000 0.814 405 P CB 0.126 31.828 31.700 0.003 0.000 0.787 406 V N 0.424 120.333 119.914 -0.008 0.000 2.270 406 V HA -0.204 3.917 4.120 0.002 0.000 0.245 406 V C 2.749 178.828 176.094 -0.024 0.000 1.043 406 V CA 1.584 63.876 62.300 -0.014 0.000 1.014 406 V CB -1.247 30.566 31.823 -0.016 0.000 0.645 406 V HN 0.011 nan 8.190 nan 0.000 0.447 407 L N -0.481 120.725 121.223 -0.029 0.000 2.131 407 L HA -0.198 4.143 4.340 0.002 0.000 0.210 407 L C 2.545 179.394 176.870 -0.034 0.000 1.092 407 L CA 1.470 56.285 54.840 -0.042 0.000 0.759 407 L CB -0.495 41.535 42.059 -0.049 0.000 0.903 407 L HN 0.415 nan 8.230 nan 0.000 0.435 408 Q N -0.114 119.675 119.800 -0.018 0.000 2.432 408 Q HA 0.143 4.484 4.340 0.002 0.000 0.205 408 Q C 0.861 176.853 176.000 -0.013 0.000 0.945 408 Q CA 0.074 55.870 55.803 -0.011 0.000 0.924 408 Q CB 0.172 28.910 28.738 -0.000 0.000 1.016 408 Q HN 0.443 nan 8.270 nan 0.000 0.503 409 A N 3.271 126.081 122.820 -0.015 0.000 2.462 409 A HA 0.230 4.551 4.320 0.002 0.000 0.243 409 A C -2.074 175.499 177.584 -0.019 0.000 1.076 409 A CA -1.046 50.982 52.037 -0.014 0.000 0.773 409 A CB -0.184 18.809 19.000 -0.013 0.000 1.010 409 A HN 0.011 nan 8.150 nan 0.000 0.493 410 P HA 0.311 nan 4.420 nan 0.000 0.274 410 P C 0.671 177.959 177.300 -0.020 0.000 1.231 410 P CA 1.043 64.132 63.100 -0.018 0.000 0.790 410 P CB 0.829 32.521 31.700 -0.014 0.000 0.951 411 G N 1.087 109.873 108.800 -0.023 0.000 2.249 411 G HA2 -0.218 3.743 3.960 0.002 0.000 0.273 411 G HA3 -0.218 3.743 3.960 0.002 0.000 0.273 411 G C 0.319 175.204 174.900 -0.025 0.000 1.036 411 G CA 0.232 45.318 45.100 -0.023 0.000 0.824 411 G HN 0.694 nan 8.290 nan 0.000 0.504 412 T N 0.290 114.824 114.554 -0.032 0.000 2.901 412 T HA 0.542 4.893 4.350 0.002 0.000 0.301 412 T C 1.008 175.685 174.700 -0.037 0.000 1.012 412 T CA 0.905 62.985 62.100 -0.034 0.000 1.135 412 T CB 1.198 70.043 68.868 -0.038 0.000 0.936 412 T HN 1.055 nan 8.240 nan 0.000 0.539 413 G N 3.487 112.268 108.800 -0.031 0.000 3.140 413 G HA2 0.510 4.470 3.960 0.002 0.000 0.271 413 G HA3 0.510 4.470 3.960 0.002 0.000 0.271 413 G C -2.029 172.853 174.900 -0.030 0.000 1.370 413 G CA -1.276 43.805 45.100 -0.031 0.000 1.014 413 G HN 0.327 nan 8.290 nan 0.000 0.541 414 P HA -0.128 nan 4.420 nan 0.000 0.217 414 P C 2.037 179.325 177.300 -0.021 0.000 1.151 414 P CA 2.309 65.394 63.100 -0.025 0.000 0.849 414 P CB 0.161 31.849 31.700 -0.021 0.000 0.787 415 A N -1.102 121.707 122.820 -0.017 0.000 1.972 415 A HA -0.247 4.074 4.320 0.002 0.000 0.219 415 A C 2.154 179.729 177.584 -0.015 0.000 1.169 415 A CA 1.738 53.767 52.037 -0.013 0.000 0.635 415 A CB -1.040 17.954 19.000 -0.009 0.000 0.810 415 A HN 0.160 nan 8.150 nan 0.000 0.446 416 Q N -0.779 119.010 119.800 -0.019 0.000 2.089 416 Q HA -0.043 4.297 4.340 0.002 0.000 0.195 416 Q C 2.386 178.369 176.000 -0.029 0.000 0.963 416 Q CA 2.106 57.896 55.803 -0.021 0.000 0.834 416 Q CB -0.635 28.090 28.738 -0.022 0.000 0.906 416 Q HN 0.805 nan 8.270 nan 0.000 0.452 417 T N -1.304 113.230 114.554 -0.034 0.000 2.867 417 T HA -0.116 4.235 4.350 0.002 0.000 0.268 417 T C 1.482 176.162 174.700 -0.034 0.000 1.057 417 T CA 1.267 63.343 62.100 -0.040 0.000 1.136 417 T CB -0.177 68.662 68.868 -0.048 0.000 0.874 417 T HN 0.228 nan 8.240 nan 0.000 0.466 418 E N 1.010 121.193 120.200 -0.028 0.000 2.110 418 E HA -0.012 4.339 4.350 0.002 0.000 0.193 418 E C 2.173 178.757 176.600 -0.026 0.000 0.988 418 E CA 1.079 57.464 56.400 -0.024 0.000 0.804 418 E CB -0.338 29.351 29.700 -0.019 0.000 0.745 418 E HN 0.502 nan 8.360 nan 0.000 0.458 419 L N 0.498 121.703 121.223 -0.029 0.000 2.056 419 L HA -0.160 4.181 4.340 0.002 0.000 0.207 419 L C 2.392 179.236 176.870 -0.043 0.000 1.078 419 L CA 0.749 55.567 54.840 -0.038 0.000 0.749 419 L CB -0.291 41.743 42.059 -0.041 0.000 0.901 419 L HN 0.182 nan 8.230 nan 0.000 0.433 420 L N -1.220 119.979 121.223 -0.040 0.000 2.093 420 L HA -0.232 4.109 4.340 0.002 0.000 0.208 420 L C 2.726 179.576 176.870 -0.033 0.000 1.085 420 L CA 0.965 55.781 54.840 -0.040 0.000 0.755 420 L CB -0.651 41.384 42.059 -0.040 0.000 0.904 420 L HN 0.402 nan 8.230 nan 0.000 0.435 421 C N -0.964 118.318 119.300 -0.031 0.000 2.429 421 C HA -0.217 4.244 4.460 0.002 0.000 0.277 421 C C 3.189 178.168 174.990 -0.019 0.000 1.262 421 C CA 0.768 59.772 59.018 -0.024 0.000 1.733 421 C CB -0.911 26.815 27.740 -0.023 0.000 2.010 421 C HN 0.743 nan 8.230 nan 0.000 0.483 422 C N 0.461 119.748 119.300 -0.023 0.000 2.432 422 C HA -0.081 4.380 4.460 0.002 0.000 0.277 422 C C 2.651 177.628 174.990 -0.022 0.000 1.249 422 C CA 1.144 60.150 59.018 -0.021 0.000 1.725 422 C CB -1.539 26.185 27.740 -0.026 0.000 2.028 422 C HN 0.623 nan 8.230 nan 0.000 0.477 423 L N 1.228 122.432 121.223 -0.031 0.000 1.989 423 L HA -0.140 4.201 4.340 0.002 0.000 0.211 423 L C 2.714 179.576 176.870 -0.012 0.000 1.071 423 L CA 2.194 57.015 54.840 -0.031 0.000 0.749 423 L CB -0.789 41.243 42.059 -0.046 0.000 0.890 423 L HN 0.500 nan 8.230 nan 0.000 0.431 424 V N -3.258 116.652 119.914 -0.007 0.000 2.913 424 V HA -0.166 3.955 4.120 0.002 0.000 0.260 424 V C 1.963 178.065 176.094 0.014 0.000 1.098 424 V CA 1.355 63.661 62.300 0.010 0.000 1.121 424 V CB -0.710 31.119 31.823 0.011 0.000 0.714 424 V HN 0.388 nan 8.190 nan 0.000 0.487 425 K N -0.109 120.294 120.400 0.005 0.000 2.426 425 K HA 0.333 4.654 4.320 0.002 0.000 0.193 425 K C 0.715 177.318 176.600 0.005 0.000 1.028 425 K CA -0.034 56.257 56.287 0.007 0.000 1.047 425 K CB -0.032 32.469 32.500 0.001 0.000 0.821 425 K HN 0.471 nan 8.250 nan 0.000 0.513 426 M N 1.585 121.187 119.600 0.003 0.000 2.260 426 M HA -0.077 4.404 4.480 0.002 0.000 0.348 426 M C 1.417 177.719 176.300 0.004 0.000 1.342 426 M CA 0.486 55.786 55.300 0.000 0.000 1.040 426 M CB 0.591 33.188 32.600 -0.004 0.000 1.810 426 M HN 0.148 nan 8.290 nan 0.000 0.453 427 E N 1.716 121.916 120.200 0.001 0.000 2.160 427 E HA -0.207 4.144 4.350 0.002 0.000 0.195 427 E C 1.522 178.121 176.600 -0.001 0.000 0.991 427 E CA 1.799 58.199 56.400 0.000 0.000 0.810 427 E CB 0.238 29.937 29.700 -0.002 0.000 0.742 427 E HN 0.845 nan 8.360 nan 0.000 0.466 428 S N 0.096 115.794 115.700 -0.005 0.000 2.555 428 S HA -0.080 4.391 4.470 0.002 0.000 0.230 428 S C 0.838 175.440 174.600 0.002 0.000 0.978 428 S CA -0.168 58.026 58.200 -0.010 0.000 0.934 428 S CB -0.063 63.123 63.200 -0.023 0.000 0.766 428 S HN 0.205 nan 8.310 nan 0.000 0.533 429 L N 3.262 124.494 121.223 0.016 0.000 2.385 429 L HA 0.350 4.691 4.340 0.002 0.000 0.285 429 L C 0.054 176.941 176.870 0.029 0.000 1.125 429 L CA -0.153 54.710 54.840 0.038 0.000 0.890 429 L CB -0.231 41.859 42.059 0.051 0.000 1.251 429 L HN 0.173 nan 8.230 nan 0.000 0.445 430 E N 5.707 125.918 120.200 0.019 0.000 2.408 430 E HA 0.021 4.372 4.350 0.002 0.000 0.259 430 E C -1.595 175.008 176.600 0.007 0.000 1.110 430 E CA -1.195 55.208 56.400 0.005 0.000 0.929 430 E CB 0.389 30.083 29.700 -0.009 0.000 0.971 430 E HN 0.479 nan 8.360 nan 0.000 0.438 431 P HA -0.227 nan 4.420 nan 0.000 0.216 431 P C 0.393 177.694 177.300 0.002 0.000 1.157 431 P CA 1.412 64.517 63.100 0.009 0.000 0.880 431 P CB 0.188 31.891 31.700 0.005 0.000 0.791 432 D N -1.014 119.374 120.400 -0.020 0.000 2.144 432 D HA -0.111 4.530 4.640 0.002 0.000 0.199 432 D C 1.998 178.253 176.300 -0.075 0.000 0.984 432 D CA 1.544 55.518 54.000 -0.044 0.000 0.834 432 D CB -0.938 39.822 40.800 -0.065 0.000 0.955 432 D HN 0.092 nan 8.370 nan 0.000 0.465 433 A N 0.713 123.484 122.820 -0.082 0.000 1.972 433 A HA -0.225 4.096 4.320 0.002 0.000 0.219 433 A C 2.105 179.721 177.584 0.054 0.000 1.169 433 A CA 1.336 53.320 52.037 -0.088 0.000 0.635 433 A CB -0.552 18.456 19.000 0.014 0.000 0.810 433 A HN 0.221 nan 8.150 nan 0.000 0.446 434 Q N -0.537 119.294 119.800 0.052 0.000 2.084 434 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 434 Q C 2.123 178.167 176.000 0.073 0.000 0.978 434 Q CA 1.582 57.429 55.803 0.073 0.000 0.844 434 Q CB -0.355 28.420 28.738 0.062 0.000 0.898 434 Q HN 0.500 nan 8.270 nan 0.000 0.426 435 V N 1.238 121.181 119.914 0.048 0.000 2.295 435 V HA -0.275 3.846 4.120 0.002 0.000 0.246 435 V C 2.211 178.338 176.094 0.054 0.000 1.049 435 V CA 1.629 63.959 62.300 0.051 0.000 1.024 435 V CB -0.577 31.265 31.823 0.032 0.000 0.648 435 V HN 0.342 nan 8.190 nan 0.000 0.447 436 L N -1.185 120.054 121.223 0.027 0.000 2.012 436 L HA -0.224 4.117 4.340 0.002 0.000 0.210 436 L C 2.680 179.647 176.870 0.161 0.000 1.073 436 L CA 1.412 56.288 54.840 0.060 0.000 0.748 436 L CB -0.622 41.396 42.059 -0.069 0.000 0.891 436 L HN 0.283 nan 8.230 nan 0.000 0.431 437 M N -0.620 119.102 119.600 0.203 0.000 2.108 437 M HA -0.202 4.279 4.480 0.002 0.000 0.261 437 M C 2.364 178.734 176.300 0.116 0.000 1.066 437 M CA 1.619 57.024 55.300 0.174 0.000 1.107 437 M CB -1.234 31.456 32.600 0.151 0.000 1.356 437 M HN 0.244 nan 8.290 nan 0.000 0.406 438 L N 0.657 121.941 121.223 0.102 0.000 2.012 438 L HA -0.069 4.272 4.340 0.002 0.000 0.210 438 L C 2.315 179.248 176.870 0.105 0.000 1.073 438 L CA 2.393 57.288 54.840 0.092 0.000 0.748 438 L CB -1.554 40.556 42.059 0.085 0.000 0.891 438 L HN 0.325 nan 8.230 nan 0.000 0.431 439 G N -1.348 107.511 108.800 0.099 0.000 2.440 439 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 439 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 439 G C 1.522 176.484 174.900 0.103 0.000 1.154 439 G CA 0.856 46.012 45.100 0.094 0.000 0.767 439 G HN 0.594 nan 8.290 nan 0.000 0.552 440 Q N -0.183 119.683 119.800 0.110 0.000 2.079 440 Q HA -0.017 4.324 4.340 0.002 0.000 0.200 440 Q C 2.562 178.628 176.000 0.111 0.000 0.974 440 Q CA 1.000 56.865 55.803 0.103 0.000 0.840 440 Q CB -0.203 28.595 28.738 0.101 0.000 0.898 440 Q HN 0.563 nan 8.270 nan 0.000 0.430 441 I N 0.765 121.404 120.570 0.115 0.000 2.226 441 I HA -0.306 3.865 4.170 0.002 0.000 0.245 441 I C 2.108 178.394 176.117 0.281 0.000 1.100 441 I CA 0.943 62.322 61.300 0.132 0.000 1.374 441 I CB -0.244 37.797 38.000 0.069 0.000 1.057 441 I HN 0.275 nan 8.210 nan 0.000 0.413 442 L N 0.256 121.652 121.223 0.287 0.000 2.261 442 L HA -0.201 4.140 4.340 0.002 0.000 0.216 442 L C 2.183 179.181 176.870 0.213 0.000 1.114 442 L CA 0.999 56.053 54.840 0.357 0.000 0.777 442 L CB -0.471 41.699 42.059 0.186 0.000 0.910 442 L HN 0.251 nan 8.230 nan 0.000 0.440 443 E N -0.233 120.064 120.200 0.162 0.000 2.447 443 E HA 0.109 4.460 4.350 0.002 0.000 0.195 443 E C 0.597 177.262 176.600 0.108 0.000 1.028 443 E CA -0.013 56.440 56.400 0.088 0.000 0.876 443 E CB 0.238 29.977 29.700 0.066 0.000 0.885 443 E HN 0.297 nan 8.360 nan 0.000 0.500 444 L N 1.695 123.034 121.223 0.194 0.000 2.436 444 L HA 0.296 4.637 4.340 0.002 0.000 0.265 444 L C -1.970 175.057 176.870 0.262 0.000 1.168 444 L CA -2.083 52.870 54.840 0.189 0.000 0.815 444 L CB 0.243 42.402 42.059 0.167 0.000 1.109 444 L HN -0.066 nan 8.230 nan 0.000 0.462 445 P HA -0.019 nan 4.420 nan 0.000 0.271 445 P C -1.283 176.208 177.300 0.318 0.000 1.216 445 P CA -0.196 63.005 63.100 0.168 0.000 0.776 445 P CB 0.321 32.068 31.700 0.078 0.000 0.881 446 W N 4.917 126.208 121.300 -0.016 0.000 2.332 446 W HA 0.332 4.993 4.660 0.001 0.000 0.306 446 W C 0.754 177.148 176.519 -0.208 0.000 1.149 446 W CA -0.164 57.154 57.345 -0.046 0.000 1.271 446 W CB 0.360 29.930 29.460 0.184 0.000 1.243 446 W HN 0.349 nan 8.180 nan 0.000 0.459 447 K N 0.388 120.543 120.400 -0.407 0.000 2.399 447 K HA 0.421 4.742 4.320 0.002 0.000 0.260 447 K C 0.599 176.498 176.600 -1.169 0.000 1.049 447 K CA -0.875 55.073 56.287 -0.564 0.000 0.890 447 K CB 1.715 34.070 32.500 -0.241 0.000 1.430 447 K HN 0.273 nan 8.250 nan 0.000 0.459 448 E N 0.575 120.359 120.200 -0.693 0.000 2.130 448 E HA -0.245 4.106 4.350 0.002 0.000 0.196 448 E C 0.970 177.348 176.600 -0.369 0.000 0.998 448 E CA 1.878 57.991 56.400 -0.478 0.000 0.806 448 E CB 0.153 29.785 29.700 -0.112 0.000 0.738 448 E HN 0.549 nan 8.360 nan 0.000 0.459 449 E N -0.429 119.584 120.200 -0.311 0.000 2.106 449 E HA -0.119 4.232 4.350 0.002 0.000 0.192 449 E C 2.042 178.501 176.600 -0.236 0.000 0.984 449 E CA 1.588 57.865 56.400 -0.204 0.000 0.806 449 E CB -0.395 29.215 29.700 -0.149 0.000 0.750 449 E HN 0.188 nan 8.360 nan 0.000 0.458 450 T N 0.897 115.230 114.554 -0.368 0.000 2.777 450 T HA -0.106 4.245 4.350 0.002 0.000 0.266 450 T C 1.301 175.798 174.700 -0.338 0.000 1.040 450 T CA 1.018 62.890 62.100 -0.380 0.000 1.141 450 T CB -0.356 68.204 68.868 -0.513 0.000 0.868 450 T HN 0.054 nan 8.240 nan 0.000 0.444 451 F N 1.567 121.327 119.950 -0.316 0.000 2.120 451 F HA -0.017 4.511 4.527 0.002 0.000 0.300 451 F C 2.157 177.832 175.800 -0.209 0.000 1.095 451 F CA 0.241 58.064 58.000 -0.295 0.000 1.249 451 F CB -1.464 37.449 39.000 -0.146 0.000 0.995 451 F HN 0.130 nan 8.300 nan 0.000 0.480 452 L N -0.743 120.491 121.223 0.019 0.000 2.017 452 L HA -0.193 4.148 4.340 0.002 0.000 0.208 452 L C 2.406 179.250 176.870 -0.043 0.000 1.073 452 L CA 0.858 55.689 54.840 -0.016 0.000 0.745 452 L CB -0.954 41.087 42.059 -0.031 0.000 0.894 452 L HN -0.040 nan 8.230 nan 0.000 0.432 453 V N -0.276 119.595 119.914 -0.072 0.000 2.427 453 V HA -0.245 3.876 4.120 0.002 0.000 0.248 453 V C 2.327 178.383 176.094 -0.064 0.000 1.051 453 V CA 1.376 63.637 62.300 -0.065 0.000 1.048 453 V CB -0.376 31.404 31.823 -0.072 0.000 0.666 453 V HN 0.306 nan 8.190 nan 0.000 0.456 454 L N 0.118 121.278 121.223 -0.105 0.000 2.056 454 L HA -0.146 4.195 4.340 0.002 0.000 0.207 454 L C 2.438 179.267 176.870 -0.068 0.000 1.078 454 L CA 1.953 56.726 54.840 -0.112 0.000 0.749 454 L CB -0.951 40.960 42.059 -0.246 0.000 0.901 454 L HN 0.279 nan 8.230 nan 0.000 0.433 455 Q N -0.525 119.237 119.800 -0.064 0.000 2.084 455 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 455 Q C 2.169 178.168 176.000 -0.002 0.000 0.978 455 Q CA 2.095 57.877 55.803 -0.033 0.000 0.844 455 Q CB -0.102 28.613 28.738 -0.038 0.000 0.898 455 Q HN 0.635 nan 8.270 nan 0.000 0.426 456 S N 0.982 116.677 115.700 -0.008 0.000 2.368 456 S HA -0.148 4.323 4.470 0.002 0.000 0.225 456 S C 1.847 176.459 174.600 0.020 0.000 1.030 456 S CA 1.101 59.303 58.200 0.003 0.000 0.999 456 S CB -0.294 62.902 63.200 -0.007 0.000 0.844 456 S HN 0.320 nan 8.310 nan 0.000 0.459 457 L N 1.852 123.087 121.223 0.020 0.000 2.056 457 L HA 0.111 4.452 4.340 0.002 0.000 0.207 457 L C 1.886 178.804 176.870 0.080 0.000 1.078 457 L CA 1.542 56.407 54.840 0.042 0.000 0.749 457 L CB -0.716 41.364 42.059 0.034 0.000 0.901 457 L HN 0.274 nan 8.230 nan 0.000 0.433 458 L N -0.633 120.641 121.223 0.084 0.000 2.191 458 L HA -0.180 4.161 4.340 0.002 0.000 0.212 458 L C 2.403 179.413 176.870 0.234 0.000 1.103 458 L CA 1.021 55.970 54.840 0.182 0.000 0.769 458 L CB -0.522 41.600 42.059 0.105 0.000 0.908 458 L HN 0.323 nan 8.230 nan 0.000 0.438 459 E N 0.792 121.066 120.200 0.122 0.000 2.204 459 E HA -0.183 4.168 4.350 0.002 0.000 0.195 459 E C 2.006 178.646 176.600 0.066 0.000 0.990 459 E CA 1.026 57.476 56.400 0.083 0.000 0.821 459 E CB 0.068 29.794 29.700 0.044 0.000 0.750 459 E HN 0.301 nan 8.360 nan 0.000 0.477 460 R N -0.257 120.290 120.500 0.078 0.000 2.323 460 R HA 0.024 4.365 4.340 0.002 0.000 0.198 460 R C 0.255 176.589 176.300 0.057 0.000 0.988 460 R CA 0.590 56.723 56.100 0.056 0.000 1.041 460 R CB 0.003 30.336 30.300 0.054 0.000 0.926 460 R HN 0.054 nan 8.270 nan 0.000 0.476 461 Q N 0.375 120.226 119.800 0.086 0.000 2.464 461 Q HA -0.136 4.205 4.340 0.002 0.000 0.304 461 Q C -0.907 175.169 176.000 0.126 0.000 1.401 461 Q CA 0.288 56.104 55.803 0.022 0.000 0.806 461 Q CB -1.426 27.259 28.738 -0.089 0.000 1.134 461 Q HN 0.227 nan 8.270 nan 0.000 0.411 462 V N 1.038 121.104 119.914 0.254 0.000 2.614 462 V HA 0.238 4.359 4.120 0.002 0.000 0.291 462 V C 0.623 176.867 176.094 0.250 0.000 1.049 462 V CA 0.009 62.425 62.300 0.194 0.000 1.038 462 V CB 1.070 32.983 31.823 0.151 0.000 0.980 462 V HN 0.482 nan 8.190 nan 0.000 0.481 463 E N 5.758 126.051 120.200 0.155 0.000 2.404 463 E HA 0.366 4.716 4.350 0.002 0.000 0.261 463 E C -0.527 176.163 176.600 0.149 0.000 1.074 463 E CA 0.056 56.545 56.400 0.148 0.000 0.917 463 E CB 0.982 30.728 29.700 0.077 0.000 0.965 463 E HN 0.690 nan 8.360 nan 0.000 0.433 464 M N 1.083 120.774 119.600 0.150 0.000 2.378 464 M HA 0.166 4.647 4.480 0.002 0.000 0.289 464 M C -0.517 175.851 176.300 0.114 0.000 1.136 464 M CA -0.694 54.694 55.300 0.147 0.000 0.917 464 M CB 2.371 35.109 32.600 0.231 0.000 1.669 464 M HN 0.557 nan 8.290 nan 0.000 0.461 465 T N -0.769 113.842 114.554 0.095 0.000 2.856 465 T HA 0.216 4.567 4.350 0.002 0.000 0.306 465 T C -1.868 172.898 174.700 0.111 0.000 1.062 465 T CA -1.132 61.014 62.100 0.077 0.000 1.083 465 T CB 0.065 68.970 68.868 0.061 0.000 0.984 465 T HN 0.460 nan 8.240 nan 0.000 0.542 466 P HA -0.097 nan 4.420 nan 0.000 0.219 466 P C 1.024 178.406 177.300 0.138 0.000 1.146 466 P CA 1.107 64.280 63.100 0.122 0.000 0.808 466 P CB 0.126 31.869 31.700 0.071 0.000 0.779 467 E N 0.153 120.407 120.200 0.090 0.000 2.047 467 E HA -0.137 4.214 4.350 0.002 0.000 0.191 467 E C 2.106 178.747 176.600 0.068 0.000 0.987 467 E CA 1.132 57.571 56.400 0.066 0.000 0.799 467 E CB -0.499 29.227 29.700 0.043 0.000 0.752 467 E HN 0.145 nan 8.360 nan 0.000 0.449 468 K N -0.033 120.420 120.400 0.088 0.000 2.097 468 K HA -0.082 4.239 4.320 0.002 0.000 0.205 468 K C 2.044 178.695 176.600 0.084 0.000 1.050 468 K CA 0.727 57.061 56.287 0.078 0.000 0.938 468 K CB -0.508 32.047 32.500 0.091 0.000 0.718 468 K HN 0.161 nan 8.250 nan 0.000 0.442 469 F N 2.233 122.185 119.950 0.002 0.000 2.216 469 F HA -0.188 4.340 4.527 0.001 0.000 0.300 469 F C 2.265 178.059 175.800 -0.009 0.000 1.085 469 F CA 1.147 59.142 58.000 -0.009 0.000 1.326 469 F CB -0.062 38.943 39.000 0.009 0.000 1.027 469 F HN -0.073 nan 8.300 nan 0.000 0.497 470 S N -0.482 115.251 115.700 0.056 0.000 2.368 470 S HA -0.159 4.311 4.470 0.002 0.000 0.225 470 S C 2.215 176.748 174.600 -0.113 0.000 1.030 470 S CA 1.293 59.481 58.200 -0.020 0.000 0.999 470 S CB -0.522 62.692 63.200 0.024 0.000 0.844 470 S HN 0.221 nan 8.310 nan 0.000 0.459 471 V N 1.973 121.825 119.914 -0.102 0.000 2.295 471 V HA -0.149 3.972 4.120 0.002 0.000 0.246 471 V C 2.262 178.218 176.094 -0.231 0.000 1.049 471 V CA 1.635 63.847 62.300 -0.147 0.000 1.024 471 V CB -0.686 31.079 31.823 -0.097 0.000 0.648 471 V HN 0.395 nan 8.190 nan 0.000 0.447 472 L N -0.402 120.689 121.223 -0.219 0.000 1.989 472 L HA -0.195 4.146 4.340 0.002 0.000 0.211 472 L C 2.331 179.032 176.870 -0.282 0.000 1.071 472 L CA 2.257 56.972 54.840 -0.210 0.000 0.749 472 L CB -0.609 41.262 42.059 -0.313 0.000 0.890 472 L HN 0.173 nan 8.230 nan 0.000 0.431 473 M N -0.577 118.780 119.600 -0.405 0.000 2.132 473 M HA -0.184 4.297 4.480 0.002 0.000 0.263 473 M C 2.246 178.444 176.300 -0.171 0.000 1.065 473 M CA 1.783 56.903 55.300 -0.299 0.000 1.122 473 M CB -1.396 31.028 32.600 -0.295 0.000 1.365 473 M HN 0.512 nan 8.290 nan 0.000 0.411 474 E N 0.807 120.902 120.200 -0.175 0.000 2.038 474 E HA -0.220 4.131 4.350 0.002 0.000 0.195 474 E C 1.951 178.447 176.600 -0.174 0.000 1.000 474 E CA 1.507 57.821 56.400 -0.143 0.000 0.803 474 E CB 0.100 29.714 29.700 -0.143 0.000 0.750 474 E HN 0.467 nan 8.360 nan 0.000 0.448 475 K N -0.026 120.188 120.400 -0.310 0.000 2.057 475 K HA -0.157 4.164 4.320 0.002 0.000 0.207 475 K C 2.237 178.768 176.600 -0.114 0.000 1.049 475 K CA 0.903 56.934 56.287 -0.427 0.000 0.931 475 K CB -0.168 31.614 32.500 -1.198 0.000 0.714 475 K HN 0.130 nan 8.250 nan 0.000 0.440 476 L N 1.162 122.381 121.223 -0.007 0.000 2.017 476 L HA -0.203 4.138 4.340 0.002 0.000 0.208 476 L C 2.123 179.090 176.870 0.161 0.000 1.073 476 L CA 1.659 56.601 54.840 0.169 0.000 0.745 476 L CB -0.653 41.426 42.059 0.033 0.000 0.894 476 L HN 0.233 nan 8.230 nan 0.000 0.432 477 C N -1.114 118.216 119.300 0.050 0.000 2.472 477 C HA -0.025 4.436 4.460 0.002 0.000 0.278 477 C C 1.546 176.564 174.990 0.047 0.000 1.447 477 C CA -0.086 58.963 59.018 0.053 0.000 1.773 477 C CB -1.208 26.538 27.740 0.010 0.000 1.793 477 C HN 0.313 nan 8.230 nan 0.000 0.544 485 T N 2.305 116.870 114.554 0.018 0.000 3.098 485 T HA 0.193 4.544 4.350 0.002 0.000 0.266 485 T C 0.806 175.634 174.700 0.213 0.000 1.145 485 T CA 1.306 63.508 62.100 0.171 0.000 1.092 485 T CB -0.495 68.450 68.868 0.128 0.000 0.908 485 T HN 0.674 nan 8.240 nan 0.000 0.526 486 S N -0.073 115.682 115.700 0.091 0.000 2.617 486 S HA 0.441 4.912 4.470 0.002 0.000 0.283 486 S C 1.083 175.546 174.600 -0.229 0.000 1.189 486 S CA -0.826 57.320 58.200 -0.090 0.000 1.036 486 S CB 1.297 64.528 63.200 0.051 0.000 1.014 486 S HN 0.157 nan 8.310 nan 0.000 0.522 487 M N 2.592 121.851 119.600 -0.567 0.000 2.159 487 M HA 0.095 4.576 4.480 0.002 0.000 0.263 487 M C 1.991 178.211 176.300 -0.133 0.000 1.063 487 M CA 2.112 57.141 55.300 -0.452 0.000 1.110 487 M CB -1.490 30.826 32.600 -0.473 0.000 1.374 487 M HN 0.946 nan 8.290 nan 0.000 0.411 488 A N -1.081 121.707 122.820 -0.054 0.000 1.902 488 A HA -0.214 4.106 4.320 0.002 0.000 0.217 488 A C 2.179 179.781 177.584 0.031 0.000 1.181 488 A CA 1.802 53.864 52.037 0.041 0.000 0.623 488 A CB -1.384 17.699 19.000 0.138 0.000 0.818 488 A HN 0.705 nan 8.150 nan 0.000 0.443 489 Y N 0.556 120.782 120.300 -0.122 0.000 2.200 489 Y HA -0.049 4.502 4.550 0.002 0.000 0.290 489 Y C 2.610 178.373 175.900 -0.228 0.000 1.137 489 Y CA 1.238 59.083 58.100 -0.425 0.000 1.163 489 Y CB -0.452 37.710 38.460 -0.496 0.000 0.988 489 Y HN 0.313 nan 8.280 nan 0.000 0.518 490 A N 0.642 123.450 122.820 -0.021 0.000 1.883 490 A HA -0.233 4.088 4.320 0.002 0.000 0.217 490 A C 2.212 179.731 177.584 -0.108 0.000 1.186 490 A CA 2.202 54.216 52.037 -0.037 0.000 0.624 490 A CB -0.639 18.432 19.000 0.120 0.000 0.822 490 A HN 0.534 nan 8.150 nan 0.000 0.444 491 K N -0.967 119.384 120.400 -0.083 0.000 2.057 491 K HA -0.110 4.211 4.320 0.002 0.000 0.207 491 K C 1.951 178.485 176.600 -0.110 0.000 1.049 491 K CA 1.319 57.564 56.287 -0.070 0.000 0.931 491 K CB -0.384 32.090 32.500 -0.043 0.000 0.714 491 K HN 0.403 nan 8.250 nan 0.000 0.440 492 L N 1.195 122.310 121.223 -0.179 0.000 1.989 492 L HA -0.202 4.139 4.340 0.002 0.000 0.211 492 L C 2.103 178.829 176.870 -0.240 0.000 1.071 492 L CA 1.806 56.516 54.840 -0.216 0.000 0.749 492 L CB -0.446 41.414 42.059 -0.331 0.000 0.890 492 L HN 0.190 nan 8.230 nan 0.000 0.431 493 M N -1.151 118.213 119.600 -0.393 0.000 2.082 493 M HA -0.246 4.235 4.480 0.002 0.000 0.258 493 M C 2.367 178.587 176.300 -0.134 0.000 1.069 493 M CA 1.900 57.003 55.300 -0.328 0.000 1.102 493 M CB -1.173 31.152 32.600 -0.457 0.000 1.336 493 M HN 0.434 nan 8.290 nan 0.000 0.404 494 L N 0.141 121.303 121.223 -0.101 0.000 2.046 494 L HA -0.130 4.211 4.340 0.002 0.000 0.208 494 L C 2.318 179.193 176.870 0.008 0.000 1.077 494 L CA 1.852 56.674 54.840 -0.031 0.000 0.747 494 L CB -0.889 41.157 42.059 -0.022 0.000 0.896 494 L HN 0.242 nan 8.230 nan 0.000 0.432 495 T N -1.270 113.289 114.554 0.008 0.000 2.708 495 T HA -0.163 4.188 4.350 0.002 0.000 0.266 495 T C 1.945 176.746 174.700 0.169 0.000 1.037 495 T CA 1.667 63.810 62.100 0.071 0.000 1.146 495 T CB -0.305 68.601 68.868 0.063 0.000 0.865 495 T HN 0.185 nan 8.240 nan 0.000 0.435 496 V N 1.643 121.638 119.914 0.135 0.000 2.295 496 V HA -0.185 3.936 4.120 0.002 0.000 0.246 496 V C 2.458 178.718 176.094 0.275 0.000 1.049 496 V CA 1.761 64.201 62.300 0.233 0.000 1.024 496 V CB -0.589 31.261 31.823 0.045 0.000 0.648 496 V HN 0.509 nan 8.190 nan 0.000 0.447 497 M N 0.277 119.966 119.600 0.148 0.000 2.279 497 M HA -0.132 4.349 4.480 0.002 0.000 0.264 497 M C 2.081 178.462 176.300 0.135 0.000 1.062 497 M CA 2.134 57.516 55.300 0.138 0.000 1.099 497 M CB -0.600 32.049 32.600 0.082 0.000 1.394 497 M HN 0.694 nan 8.290 nan 0.000 0.426 498 T N -2.676 111.943 114.554 0.109 0.000 3.045 498 T HA 0.102 4.453 4.350 0.002 0.000 0.239 498 T C 1.750 176.471 174.700 0.035 0.000 1.008 498 T CA 0.141 62.276 62.100 0.058 0.000 1.143 498 T CB -0.066 68.810 68.868 0.013 0.000 0.894 498 T HN 0.236 nan 8.240 nan 0.000 0.451 499 K N 0.008 120.436 120.400 0.046 0.000 2.305 499 K HA 0.138 4.459 4.320 0.002 0.000 0.199 499 K C 0.331 176.718 176.600 -0.355 0.000 1.047 499 K CA 0.706 56.911 56.287 -0.137 0.000 0.976 499 K CB 0.071 32.469 32.500 -0.171 0.000 0.765 499 K HN 0.441 nan 8.250 nan 0.000 0.474 500 Y N 1.288 121.630 120.300 0.070 0.000 2.720 500 Y HA 0.073 4.624 4.550 0.002 0.000 0.268 500 Y C 1.490 177.393 175.900 0.004 0.000 1.142 500 Y CA -0.634 57.487 58.100 0.035 0.000 1.193 500 Y CB 0.066 38.643 38.460 0.194 0.000 1.176 500 Y HN 0.068 nan 8.280 nan 0.000 0.542 501 Q N -0.011 119.851 119.800 0.103 0.000 2.152 501 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 501 Q C 2.189 178.202 176.000 0.020 0.000 0.985 501 Q CA 1.762 57.620 55.803 0.092 0.000 0.863 501 Q CB -0.475 28.333 28.738 0.117 0.000 0.904 501 Q HN 0.420 nan 8.270 nan 0.000 0.422 502 A N 1.418 124.216 122.820 -0.036 0.000 2.070 502 A HA -0.141 4.180 4.320 0.002 0.000 0.220 502 A C 1.555 179.067 177.584 -0.119 0.000 1.159 502 A CA 1.397 53.392 52.037 -0.070 0.000 0.656 502 A CB -0.279 18.673 19.000 -0.080 0.000 0.800 502 A HN 0.379 nan 8.150 nan 0.000 0.453 503 N N -0.510 118.054 118.700 -0.226 0.000 2.353 503 N HA 0.168 4.909 4.740 0.002 0.000 0.185 503 N C 0.024 175.407 175.510 -0.212 0.000 1.098 503 N CA 0.178 52.967 53.050 -0.435 0.000 0.872 503 N CB 0.112 37.838 38.487 -1.268 0.000 0.970 503 N HN 0.459 nan 8.380 nan 0.000 0.467 504 I N 1.981 122.559 120.570 0.013 0.000 2.379 504 I HA 0.017 4.188 4.170 0.002 0.000 0.290 504 I C 0.999 177.186 176.117 0.117 0.000 1.063 504 I CA -0.295 61.130 61.300 0.208 0.000 1.351 504 I CB 0.599 38.734 38.000 0.224 0.000 1.410 504 I HN 0.006 nan 8.210 nan 0.000 0.505 505 T N 1.078 115.713 114.554 0.135 0.000 2.788 505 T HA 0.113 4.464 4.350 0.002 0.000 0.280 505 T C 0.971 175.709 174.700 0.063 0.000 0.984 505 T CA -0.504 61.643 62.100 0.078 0.000 0.972 505 T CB 1.530 70.445 68.868 0.078 0.000 1.039 505 T HN 0.618 nan 8.240 nan 0.000 0.530 506 E N 0.332 120.557 120.200 0.041 0.000 2.072 506 E HA -0.081 4.270 4.350 0.002 0.000 0.191 506 E C 2.118 178.739 176.600 0.034 0.000 0.985 506 E CA 1.906 58.325 56.400 0.032 0.000 0.801 506 E CB -1.063 28.649 29.700 0.020 0.000 0.750 506 E HN 0.780 nan 8.360 nan 0.000 0.452 507 T N 0.555 115.130 114.554 0.035 0.000 2.788 507 T HA -0.157 4.194 4.350 0.002 0.000 0.268 507 T C 1.752 176.473 174.700 0.035 0.000 1.044 507 T CA 1.530 63.649 62.100 0.030 0.000 1.139 507 T CB -0.217 68.666 68.868 0.026 0.000 0.867 507 T HN 0.284 nan 8.240 nan 0.000 0.454 508 Q N 0.325 120.156 119.800 0.052 0.000 2.079 508 Q HA 0.003 4.344 4.340 0.002 0.000 0.200 508 Q C 2.538 178.570 176.000 0.054 0.000 0.974 508 Q CA 0.926 56.762 55.803 0.055 0.000 0.840 508 Q CB -0.130 28.667 28.738 0.099 0.000 0.898 508 Q HN 0.371 nan 8.270 nan 0.000 0.430 509 R N 0.790 121.326 120.500 0.060 0.000 2.083 509 R HA -0.165 4.175 4.340 0.002 0.000 0.237 509 R C 2.102 178.425 176.300 0.039 0.000 1.137 509 R CA 1.265 57.396 56.100 0.052 0.000 0.951 509 R CB -0.246 30.082 30.300 0.046 0.000 0.851 509 R HN 0.244 nan 8.270 nan 0.000 0.434 510 L N -0.462 120.780 121.223 0.032 0.000 2.083 510 L HA -0.091 4.250 4.340 0.002 0.000 0.209 510 L C 2.579 179.464 176.870 0.026 0.000 1.083 510 L CA 1.383 56.238 54.840 0.026 0.000 0.752 510 L CB -0.631 41.441 42.059 0.021 0.000 0.899 510 L HN 0.437 nan 8.230 nan 0.000 0.433 511 G N -0.001 108.815 108.800 0.026 0.000 2.418 511 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 511 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 511 G C 1.629 176.548 174.900 0.031 0.000 1.158 511 G CA 0.501 45.615 45.100 0.023 0.000 0.771 511 G HN 0.215 nan 8.290 nan 0.000 0.545 512 L N 0.715 121.959 121.223 0.034 0.000 2.046 512 L HA -0.056 4.285 4.340 0.002 0.000 0.208 512 L C 3.441 180.337 176.870 0.043 0.000 1.077 512 L CA 0.996 55.859 54.840 0.039 0.000 0.747 512 L CB -0.450 41.632 42.059 0.037 0.000 0.896 512 L HN 0.300 nan 8.230 nan 0.000 0.432 513 A N -0.189 122.653 122.820 0.037 0.000 1.892 513 A HA -0.258 4.063 4.320 0.002 0.000 0.218 513 A C 2.316 179.920 177.584 0.034 0.000 1.188 513 A CA 1.904 53.961 52.037 0.034 0.000 0.631 513 A CB -0.422 18.596 19.000 0.029 0.000 0.822 513 A HN 0.302 nan 8.150 nan 0.000 0.447 514 M N -0.617 119.002 119.600 0.032 0.000 2.132 514 M HA -0.066 4.415 4.480 0.002 0.000 0.263 514 M C 2.436 178.759 176.300 0.039 0.000 1.065 514 M CA 1.543 56.861 55.300 0.030 0.000 1.122 514 M CB -1.536 31.079 32.600 0.024 0.000 1.365 514 M HN 0.481 nan 8.290 nan 0.000 0.411 515 A N -0.324 122.529 122.820 0.054 0.000 2.121 515 A HA -0.020 4.301 4.320 0.002 0.000 0.218 515 A C 2.200 179.838 177.584 0.090 0.000 1.154 515 A CA 0.956 53.041 52.037 0.080 0.000 0.679 515 A CB -0.640 18.434 19.000 0.123 0.000 0.795 515 A HN 0.485 nan 8.150 nan 0.000 0.458 516 L N -1.632 119.633 121.223 0.070 0.000 2.463 516 L HA 0.023 4.364 4.340 0.002 0.000 0.219 516 L C 2.119 179.016 176.870 0.045 0.000 1.088 516 L CA 0.258 55.137 54.840 0.065 0.000 0.849 516 L CB -0.320 41.772 42.059 0.055 0.000 1.012 516 L HN 0.391 nan 8.230 nan 0.000 0.468 517 E N 0.799 121.020 120.200 0.035 0.000 2.095 517 E HA -0.192 4.159 4.350 0.002 0.000 0.212 517 E C -1.241 175.369 176.600 0.018 0.000 1.044 517 E CA 0.988 57.402 56.400 0.024 0.000 0.857 517 E CB -1.459 28.253 29.700 0.019 0.000 0.764 517 E HN 0.408 nan 8.360 nan 0.000 0.462 518 P HA -0.032 nan 4.420 nan 0.000 0.269 518 P C -0.451 176.850 177.300 0.001 0.000 1.217 518 P CA 0.375 63.480 63.100 0.009 0.000 0.783 518 P CB 0.383 32.089 31.700 0.010 0.000 0.898 519 N N -0.565 118.127 118.700 -0.013 0.000 2.314 519 N HA -0.026 4.715 4.740 0.002 0.000 0.200 519 N C 1.334 176.809 175.510 -0.058 0.000 1.135 519 N CA 0.366 53.398 53.050 -0.031 0.000 0.835 519 N CB -0.317 38.152 38.487 -0.030 0.000 0.989 519 N HN 0.460 nan 8.380 nan 0.000 0.478 520 T N -0.694 113.833 114.554 -0.045 0.000 3.035 520 T HA 0.031 4.382 4.350 0.002 0.000 0.259 520 T C 0.649 175.290 174.700 -0.098 0.000 1.078 520 T CA 0.506 62.566 62.100 -0.067 0.000 1.132 520 T CB -0.085 68.771 68.868 -0.021 0.000 0.900 520 T HN 0.073 nan 8.240 nan 0.000 0.480 521 T N 2.551 117.092 114.554 -0.022 0.000 2.937 521 T HA 0.263 4.614 4.350 0.002 0.000 0.316 521 T C -0.248 174.443 174.700 -0.014 0.000 1.079 521 T CA 0.049 62.191 62.100 0.069 0.000 1.131 521 T CB 0.013 68.943 68.868 0.103 0.000 1.000 521 T HN 0.118 nan 8.240 nan 0.000 0.549 522 F N 1.488 121.471 119.950 0.056 0.000 2.370 522 F HA 0.394 4.921 4.527 0.001 0.000 0.324 522 F C 1.270 177.090 175.800 0.034 0.000 1.116 522 F CA -1.019 57.007 58.000 0.043 0.000 1.123 522 F CB 0.219 39.248 39.000 0.048 0.000 1.238 522 F HN 0.428 nan 8.300 nan 0.000 0.536 523 L N 1.119 122.456 121.223 0.190 0.000 3.843 523 L HA -0.361 3.980 4.340 0.002 0.000 0.411 523 L C 1.532 178.440 176.870 0.064 0.000 1.205 523 L CA 0.089 54.995 54.840 0.109 0.000 0.945 523 L CB -1.335 40.787 42.059 0.104 0.000 1.929 523 L HN 0.726 nan 8.230 nan 0.000 0.934 524 R N 0.846 121.370 120.500 0.040 0.000 2.094 524 R HA -0.234 4.107 4.340 0.002 0.000 0.239 524 R C 2.122 178.435 176.300 0.022 0.000 1.137 524 R CA 2.269 58.384 56.100 0.025 0.000 0.943 524 R CB -0.222 30.078 30.300 -0.000 0.000 0.850 524 R HN 0.448 nan 8.270 nan 0.000 0.433 525 K N 0.486 120.896 120.400 0.016 0.000 2.026 525 K HA -0.118 4.203 4.320 0.002 0.000 0.208 525 K C 2.143 178.753 176.600 0.017 0.000 1.048 525 K CA 1.939 58.234 56.287 0.014 0.000 0.929 525 K CB 0.029 32.534 32.500 0.010 0.000 0.713 525 K HN 0.035 nan 8.250 nan 0.000 0.439 526 S N 1.160 116.872 115.700 0.019 0.000 2.368 526 S HA -0.094 4.377 4.470 0.002 0.000 0.225 526 S C 1.888 176.499 174.600 0.018 0.000 1.030 526 S CA 1.202 59.411 58.200 0.015 0.000 0.999 526 S CB -0.260 62.950 63.200 0.016 0.000 0.844 526 S HN 0.238 nan 8.310 nan 0.000 0.459 527 L N 1.215 122.452 121.223 0.024 0.000 2.017 527 L HA -0.132 4.209 4.340 0.002 0.000 0.208 527 L C 2.551 179.439 176.870 0.031 0.000 1.073 527 L CA 1.035 55.890 54.840 0.026 0.000 0.745 527 L CB -0.480 41.598 42.059 0.031 0.000 0.894 527 L HN 0.149 nan 8.230 nan 0.000 0.432 528 K N 0.229 120.647 120.400 0.030 0.000 2.063 528 K HA -0.142 4.179 4.320 0.002 0.000 0.208 528 K C 2.186 178.808 176.600 0.036 0.000 1.048 528 K CA 1.591 57.897 56.287 0.031 0.000 0.928 528 K CB -0.575 31.940 32.500 0.024 0.000 0.713 528 K HN 0.315 nan 8.250 nan 0.000 0.442 529 A N 1.458 124.296 122.820 0.030 0.000 1.877 529 A HA -0.088 4.233 4.320 0.002 0.000 0.216 529 A C 2.456 180.072 177.584 0.052 0.000 1.186 529 A CA 2.187 54.244 52.037 0.033 0.000 0.620 529 A CB -0.730 18.278 19.000 0.013 0.000 0.822 529 A HN 0.301 nan 8.150 nan 0.000 0.443 530 A N -0.507 122.337 122.820 0.041 0.000 1.908 530 A HA -0.100 4.221 4.320 0.002 0.000 0.218 530 A C 2.168 179.814 177.584 0.104 0.000 1.181 530 A CA 1.890 53.964 52.037 0.061 0.000 0.627 530 A CB -0.690 18.334 19.000 0.040 0.000 0.818 530 A HN 0.709 nan 8.150 nan 0.000 0.445 531 L N -0.113 121.154 121.223 0.074 0.000 1.994 531 L HA -0.140 4.201 4.340 0.002 0.000 0.208 531 L C 2.337 179.250 176.870 0.072 0.000 1.071 531 L CA 2.745 57.626 54.840 0.068 0.000 0.745 531 L CB -0.610 41.478 42.059 0.049 0.000 0.892 531 L HN 0.455 nan 8.230 nan 0.000 0.431 532 K N -1.594 118.848 120.400 0.071 0.000 2.103 532 K HA -0.286 4.035 4.320 0.002 0.000 0.207 532 K C 2.367 179.020 176.600 0.088 0.000 1.048 532 K CA 1.648 57.974 56.287 0.065 0.000 0.930 532 K CB -0.406 32.128 32.500 0.057 0.000 0.716 532 K HN 0.599 nan 8.250 nan 0.000 0.444 533 H N 0.244 119.322 119.070 0.014 0.000 2.456 533 H HA -0.078 4.478 4.556 -0.000 0.000 0.296 533 H C 1.721 177.058 175.328 0.015 0.000 1.079 533 H CA 1.303 57.358 56.048 0.013 0.000 1.322 533 H CB 0.197 29.966 29.762 0.012 0.000 1.388 533 H HN 0.227 nan 8.280 nan 0.000 0.538 534 L N 0.205 121.441 121.223 0.022 0.000 2.395 534 L HA 0.070 4.411 4.340 0.002 0.000 0.218 534 L C 1.659 178.502 176.870 -0.045 0.000 1.130 534 L CA 0.223 55.048 54.840 -0.025 0.000 0.826 534 L CB -0.183 41.904 42.059 0.046 0.000 0.941 534 L HN 0.151 nan 8.230 nan 0.000 0.451 535 G N 0.000 108.783 108.800 -0.028 0.000 5.446 535 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 535 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 535 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 535 G HN 0.000 nan 8.290 nan 0.000 0.925