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 2p1s_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcA 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 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.939 175.900 0.066 0.000 1.272 342 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 342 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 343 T N 0.164 114.944 114.554 0.377 0.000 3.330 343 T HA 0.291 4.667 4.350 0.044 0.000 0.249 343 T C 0.091 174.978 174.700 0.311 0.000 0.980 343 T CA -0.241 62.197 62.100 0.563 0.000 0.920 343 T CB -0.255 68.817 68.868 0.340 0.000 1.065 343 T HN 0.127 nan 8.240 nan 0.000 0.588 344 R N 0.869 121.528 120.500 0.266 0.000 2.346 344 R HA 0.584 4.950 4.340 0.044 0.000 0.311 344 R C -1.358 175.022 176.300 0.134 0.000 0.983 344 R CA -0.540 55.632 56.100 0.119 0.000 0.880 344 R CB 1.101 31.424 30.300 0.038 0.000 1.100 344 R HN 0.170 nan 8.270 nan 0.000 0.453 345 V N 5.471 125.426 119.914 0.068 0.000 2.435 345 V HA 0.270 4.416 4.120 0.044 0.000 0.290 345 V C -0.343 175.777 176.094 0.043 0.000 1.030 345 V CA -0.735 61.618 62.300 0.089 0.000 0.881 345 V CB 1.881 33.779 31.823 0.125 0.000 0.983 345 V HN 0.538 nan 8.190 nan 0.000 0.445 346 V N 5.005 124.947 119.914 0.047 0.000 2.364 346 V HA 0.264 4.411 4.120 0.044 0.000 0.272 346 V C -0.078 176.061 176.094 0.075 0.000 1.036 346 V CA -0.530 61.787 62.300 0.027 0.000 0.880 346 V CB 1.093 32.910 31.823 -0.011 0.000 0.991 346 V HN 0.838 nan 8.190 nan 0.000 0.460 347 W N 4.958 126.201 121.300 -0.095 0.000 2.313 347 W HA 0.402 5.087 4.660 0.043 0.000 0.328 347 W C -0.306 176.203 176.519 -0.017 0.000 1.197 347 W CA -0.582 56.744 57.345 -0.031 0.000 1.235 347 W CB 1.712 31.163 29.460 -0.014 0.000 1.158 347 W HN 0.565 nan 8.180 nan 0.000 0.578 348 c N 5.383 123.805 118.600 -0.297 0.000 2.264 348 c HA 0.726 5.322 4.570 0.044 0.000 0.324 348 c C 0.278 174.376 174.090 0.014 0.000 1.267 348 c CA -0.311 55.943 56.329 -0.126 0.000 1.618 348 c CB -0.811 41.573 42.510 -0.211 0.000 2.278 348 c HN 0.572 nan 8.230 nan 0.000 0.499 349 A N 5.113 127.998 122.820 0.108 0.000 2.306 349 A HA 0.699 5.046 4.320 0.044 0.000 0.314 349 A C -0.572 177.034 177.584 0.037 0.000 1.164 349 A CA -0.330 51.791 52.037 0.141 0.000 0.822 349 A CB 0.794 19.885 19.000 0.152 0.000 1.130 349 A HN 0.818 nan 8.150 nan 0.000 0.496 350 V N 2.615 122.543 119.914 0.024 0.000 2.318 350 V HA 0.623 4.769 4.120 0.044 0.000 0.271 350 V C 0.847 176.915 176.094 -0.044 0.000 1.030 350 V CA 0.816 63.093 62.300 -0.038 0.000 0.844 350 V CB -0.251 31.532 31.823 -0.067 0.000 1.015 350 V HN 1.954 nan 8.190 nan 0.000 0.460 351 G N 7.407 116.175 108.800 -0.053 0.000 2.781 351 G HA2 -0.103 3.884 3.960 0.044 0.000 0.683 351 G HA3 -0.103 3.884 3.960 0.044 0.000 0.683 351 G C -1.677 173.213 174.900 -0.016 0.000 1.390 351 G CA -0.215 44.852 45.100 -0.054 0.000 0.850 351 G HN 0.511 nan 8.290 nan 0.000 0.557 352 P HA -0.023 nan 4.420 nan 0.000 0.221 352 P C 1.226 178.539 177.300 0.022 0.000 1.150 352 P CA 1.735 64.837 63.100 0.003 0.000 0.800 352 P CB 0.117 31.814 31.700 -0.004 0.000 0.787 353 E N 0.228 120.444 120.200 0.027 0.000 2.112 353 E HA -0.105 4.272 4.350 0.044 0.000 0.190 353 E C 2.057 178.700 176.600 0.070 0.000 0.979 353 E CA 0.664 57.093 56.400 0.049 0.000 0.814 353 E CB -0.214 29.520 29.700 0.056 0.000 0.762 353 E HN 0.409 nan 8.360 nan 0.000 0.460 354 E N 1.088 121.332 120.200 0.073 0.000 2.106 354 E HA -0.224 4.152 4.350 0.044 0.000 0.192 354 E C 2.178 178.844 176.600 0.111 0.000 0.984 354 E CA 0.733 57.197 56.400 0.106 0.000 0.806 354 E CB -0.040 29.727 29.700 0.112 0.000 0.750 354 E HN 0.242 nan 8.360 nan 0.000 0.458 355 Q N 1.581 121.428 119.800 0.078 0.000 2.061 355 Q HA -0.260 4.106 4.340 0.044 0.000 0.204 355 Q C 2.160 178.199 176.000 0.065 0.000 0.984 355 Q CA 1.894 57.738 55.803 0.069 0.000 0.846 355 Q CB -0.020 28.741 28.738 0.037 0.000 0.902 355 Q HN 0.016 nan 8.270 nan 0.000 0.421 356 K N 0.570 121.004 120.400 0.057 0.000 2.032 356 K HA -0.227 4.119 4.320 0.044 0.000 0.209 356 K C 2.146 178.791 176.600 0.074 0.000 1.048 356 K CA 1.841 58.160 56.287 0.053 0.000 0.927 356 K CB -0.126 32.404 32.500 0.049 0.000 0.712 356 K HN 0.080 nan 8.250 nan 0.000 0.441 357 K N 0.143 120.609 120.400 0.109 0.000 2.057 357 K HA -0.187 4.159 4.320 0.044 0.000 0.207 357 K C 2.241 178.947 176.600 0.176 0.000 1.049 357 K CA 1.635 58.020 56.287 0.164 0.000 0.931 357 K CB -0.404 32.204 32.500 0.179 0.000 0.714 357 K HN 0.355 nan 8.250 nan 0.000 0.440 358 c N 1.452 120.157 118.600 0.175 0.000 2.429 358 c HA -0.097 4.499 4.570 0.044 0.000 0.277 358 c C 2.581 176.703 174.090 0.054 0.000 1.262 358 c CA 1.213 57.659 56.329 0.195 0.000 1.733 358 c CB -0.790 41.835 42.510 0.192 0.000 2.010 358 c HN 0.565 nan 8.230 nan 0.000 0.483 359 Q N -0.352 119.459 119.800 0.017 0.000 2.096 359 Q HA -0.259 4.107 4.340 0.044 0.000 0.204 359 Q C 2.347 178.283 176.000 -0.107 0.000 0.982 359 Q CA 1.969 57.747 55.803 -0.042 0.000 0.850 359 Q CB -0.204 28.522 28.738 -0.020 0.000 0.901 359 Q HN 0.753 nan 8.270 nan 0.000 0.422 360 Q N -0.745 118.983 119.800 -0.120 0.000 2.079 360 Q HA -0.194 4.173 4.340 0.044 0.000 0.200 360 Q C 1.763 177.396 176.000 -0.612 0.000 0.974 360 Q CA 1.164 56.809 55.803 -0.264 0.000 0.840 360 Q CB -0.258 28.389 28.738 -0.151 0.000 0.898 360 Q HN 0.469 nan 8.270 nan 0.000 0.430 361 W N 1.076 121.793 121.300 -0.972 0.000 2.338 361 W HA -0.167 4.520 4.660 0.045 0.000 0.304 361 W C 2.475 178.615 176.519 -0.632 0.000 1.212 361 W CA 1.512 58.148 57.345 -1.181 0.000 1.264 361 W CB -0.784 28.287 29.460 -0.649 0.000 1.142 361 W HN 0.023 nan 8.180 nan 0.000 0.512 362 S N -0.266 115.236 115.700 -0.330 0.000 2.356 362 S HA -0.297 4.199 4.470 0.044 0.000 0.223 362 S C 1.991 176.456 174.600 -0.226 0.000 1.032 362 S CA 1.920 59.930 58.200 -0.316 0.000 1.005 362 S CB -0.648 62.425 63.200 -0.212 0.000 0.867 362 S HN 0.511 nan 8.310 nan 0.000 0.449 363 Q N -0.104 119.576 119.800 -0.200 0.000 2.030 363 Q HA -0.160 4.206 4.340 0.044 0.000 0.204 363 Q C 2.248 178.168 176.000 -0.133 0.000 0.986 363 Q CA 1.671 57.388 55.803 -0.143 0.000 0.843 363 Q CB -0.194 28.467 28.738 -0.128 0.000 0.904 363 Q HN 0.495 nan 8.270 nan 0.000 0.420 364 Q N -0.208 119.455 119.800 -0.228 0.000 2.291 364 Q HA -0.084 4.283 4.340 0.044 0.000 0.205 364 Q C 1.992 178.036 176.000 0.072 0.000 0.970 364 Q CA 1.446 57.163 55.803 -0.143 0.000 0.876 364 Q CB 0.071 28.553 28.738 -0.427 0.000 0.935 364 Q HN 0.462 nan 8.270 nan 0.000 0.455 365 S N -1.166 114.532 115.700 -0.002 0.000 2.593 365 S HA 0.203 4.699 4.470 0.044 0.000 0.217 365 S C 1.290 175.924 174.600 0.057 0.000 0.966 365 S CA 0.473 58.751 58.200 0.130 0.000 0.914 365 S CB 0.101 63.291 63.200 -0.017 0.000 0.776 365 S HN 0.417 nan 8.310 nan 0.000 0.523 366 G N 0.995 109.804 108.800 0.016 0.000 2.249 366 G HA2 -0.326 3.661 3.960 0.044 0.000 0.273 366 G HA3 -0.326 3.661 3.960 0.044 0.000 0.273 366 G C 0.288 175.179 174.900 -0.014 0.000 1.036 366 G CA 0.321 45.428 45.100 0.010 0.000 0.824 366 G HN 0.712 nan 8.290 nan 0.000 0.504 367 Q N -2.416 117.349 119.800 -0.058 0.000 2.489 367 Q HA -0.178 4.188 4.340 0.044 0.000 0.259 367 Q C 1.465 177.427 176.000 -0.063 0.000 0.934 367 Q CA 1.238 56.995 55.803 -0.076 0.000 1.131 367 Q CB -1.446 27.263 28.738 -0.050 0.000 1.472 367 Q HN 0.622 nan 8.270 nan 0.000 0.560 368 N N -0.960 117.709 118.700 -0.051 0.000 2.331 368 N HA -0.007 4.760 4.740 0.044 0.000 0.180 368 N C 0.085 175.533 175.510 -0.104 0.000 1.019 368 N CA 0.996 54.031 53.050 -0.025 0.000 0.881 368 N CB 0.478 38.991 38.487 0.043 0.000 0.972 368 N HN 0.131 nan 8.380 nan 0.000 0.435 369 V N 0.690 120.454 119.914 -0.250 0.000 2.540 369 V HA 0.413 4.559 4.120 0.044 0.000 0.302 369 V C 0.275 176.177 176.094 -0.319 0.000 1.035 369 V CA -0.675 61.388 62.300 -0.394 0.000 0.873 369 V CB 1.815 33.051 31.823 -0.978 0.000 0.992 369 V HN 0.185 nan 8.190 nan 0.000 0.428 370 T N 0.531 114.967 114.554 -0.197 0.000 2.858 370 T HA 0.690 5.066 4.350 0.044 0.000 0.285 370 T C -0.643 174.016 174.700 -0.068 0.000 1.052 370 T CA -0.705 61.316 62.100 -0.131 0.000 1.009 370 T CB 1.850 70.668 68.868 -0.082 0.000 1.241 370 T HN 0.611 nan 8.240 nan 0.000 0.542 371 c N 1.159 119.740 118.600 -0.031 0.000 2.498 371 c HA 0.943 5.539 4.570 0.044 0.000 0.316 371 c C 0.399 174.499 174.090 0.015 0.000 1.209 371 c CA -0.659 55.687 56.329 0.027 0.000 1.518 371 c CB 0.432 42.959 42.510 0.029 0.000 2.147 371 c HN 1.221 nan 8.230 nan 0.000 0.483 372 A N 2.455 125.290 122.820 0.025 0.000 2.356 372 A HA 0.958 5.304 4.320 0.044 0.000 0.323 372 A C -0.353 177.234 177.584 0.006 0.000 1.119 372 A CA -0.263 51.772 52.037 -0.003 0.000 0.790 372 A CB 1.062 20.046 19.000 -0.027 0.000 1.273 372 A HN 0.795 nan 8.150 nan 0.000 0.452 373 T N 0.469 115.018 114.554 -0.009 0.000 2.893 373 T HA 0.767 5.144 4.350 0.044 0.000 0.293 373 T C -0.346 174.335 174.700 -0.031 0.000 1.027 373 T CA 0.132 62.227 62.100 -0.009 0.000 0.988 373 T CB 1.750 70.618 68.868 -0.000 0.000 1.043 373 T HN 1.489 nan 8.240 nan 0.000 0.461 374 A N 0.830 123.623 122.820 -0.044 0.000 2.527 374 A HA 0.760 5.107 4.320 0.044 0.000 0.293 374 A C 0.791 178.334 177.584 -0.068 0.000 1.117 374 A CA -0.677 51.325 52.037 -0.060 0.000 0.723 374 A CB 1.300 20.254 19.000 -0.077 0.000 1.313 374 A HN 0.651 nan 8.150 nan 0.000 0.411 375 S N -0.309 115.347 115.700 -0.073 0.000 2.496 375 S HA 0.133 4.630 4.470 0.044 0.000 0.224 375 S C 0.828 175.361 174.600 -0.110 0.000 0.996 375 S CA 1.227 59.377 58.200 -0.084 0.000 0.927 375 S CB -0.174 62.983 63.200 -0.071 0.000 0.774 375 S HN 1.231 nan 8.310 nan 0.000 0.524 376 T N -2.667 111.818 114.554 -0.114 0.000 2.883 376 T HA 0.369 4.745 4.350 0.044 0.000 0.296 376 T C 0.781 175.374 174.700 -0.179 0.000 1.117 376 T CA -0.573 61.444 62.100 -0.138 0.000 1.006 376 T CB 1.334 70.137 68.868 -0.109 0.000 1.191 376 T HN -0.195 nan 8.240 nan 0.000 0.508 377 T N 0.952 115.349 114.554 -0.261 0.000 2.746 377 T HA -0.086 4.291 4.350 0.044 0.000 0.267 377 T C 1.376 175.866 174.700 -0.349 0.000 1.039 377 T CA 1.589 63.439 62.100 -0.418 0.000 1.142 377 T CB -0.543 67.768 68.868 -0.927 0.000 0.866 377 T HN 0.681 nan 8.240 nan 0.000 0.444 378 D N 1.229 121.473 120.400 -0.260 0.000 2.149 378 D HA -0.095 4.571 4.640 0.044 0.000 0.198 378 D C 1.886 178.110 176.300 -0.125 0.000 0.990 378 D CA 1.013 54.922 54.000 -0.152 0.000 0.839 378 D CB -0.364 40.391 40.800 -0.075 0.000 0.948 378 D HN 0.303 nan 8.370 nan 0.000 0.460 379 D N -0.451 119.878 120.400 -0.119 0.000 2.144 379 D HA -0.083 4.583 4.640 0.044 0.000 0.200 379 D C 2.133 178.367 176.300 -0.109 0.000 0.978 379 D CA 0.392 54.333 54.000 -0.098 0.000 0.833 379 D CB -0.446 40.303 40.800 -0.086 0.000 0.961 379 D HN 0.190 nan 8.370 nan 0.000 0.470 380 c N 0.266 118.784 118.600 -0.137 0.000 2.429 380 c HA -0.064 4.532 4.570 0.044 0.000 0.277 380 c C 2.781 176.780 174.090 -0.151 0.000 1.262 380 c CA 0.070 56.310 56.329 -0.147 0.000 1.733 380 c CB -0.924 41.480 42.510 -0.176 0.000 2.010 380 c HN 0.343 nan 8.230 nan 0.000 0.483 381 I N 0.121 120.597 120.570 -0.157 0.000 2.208 381 I HA -0.192 4.004 4.170 0.044 0.000 0.245 381 I C 2.369 178.421 176.117 -0.108 0.000 1.097 381 I CA 1.437 62.656 61.300 -0.135 0.000 1.363 381 I CB -0.402 37.523 38.000 -0.125 0.000 1.051 381 I HN 0.145 nan 8.210 nan 0.000 0.413 382 V N 0.857 120.714 119.914 -0.095 0.000 2.427 382 V HA -0.257 3.889 4.120 0.044 0.000 0.248 382 V C 2.350 178.399 176.094 -0.075 0.000 1.051 382 V CA 1.548 63.802 62.300 -0.077 0.000 1.048 382 V CB -0.441 31.342 31.823 -0.066 0.000 0.666 382 V HN 0.370 nan 8.190 nan 0.000 0.456 383 L N -0.526 120.647 121.223 -0.084 0.000 2.046 383 L HA -0.164 4.202 4.340 0.044 0.000 0.208 383 L C 2.464 179.284 176.870 -0.084 0.000 1.077 383 L CA 1.197 55.989 54.840 -0.079 0.000 0.747 383 L CB -0.620 41.389 42.059 -0.084 0.000 0.896 383 L HN 0.212 nan 8.230 nan 0.000 0.432 384 V N 0.002 119.855 119.914 -0.101 0.000 2.358 384 V HA -0.275 3.871 4.120 0.044 0.000 0.246 384 V C 2.399 178.446 176.094 -0.079 0.000 1.047 384 V CA 1.505 63.745 62.300 -0.101 0.000 1.035 384 V CB -0.345 31.400 31.823 -0.129 0.000 0.658 384 V HN 0.339 nan 8.190 nan 0.000 0.452 385 L N -0.389 120.788 121.223 -0.076 0.000 2.079 385 L HA -0.213 4.153 4.340 0.044 0.000 0.210 385 L C 2.511 179.349 176.870 -0.053 0.000 1.081 385 L CA 1.683 56.485 54.840 -0.063 0.000 0.752 385 L CB -0.552 41.470 42.059 -0.063 0.000 0.896 385 L HN 0.299 nan 8.230 nan 0.000 0.433 386 K N -0.400 119.968 120.400 -0.054 0.000 2.366 386 K HA 0.031 4.378 4.320 0.044 0.000 0.198 386 K C 1.308 177.881 176.600 -0.044 0.000 1.044 386 K CA 0.707 56.966 56.287 -0.046 0.000 0.973 386 K CB 0.087 32.560 32.500 -0.046 0.000 0.767 386 K HN 0.457 nan 8.250 nan 0.000 0.475 387 G N 1.690 110.461 108.800 -0.049 0.000 2.141 387 G HA2 -0.274 3.712 3.960 0.044 0.000 0.242 387 G HA3 -0.274 3.712 3.960 0.044 0.000 0.242 387 G C 0.459 175.329 174.900 -0.050 0.000 0.982 387 G CA 0.389 45.461 45.100 -0.046 0.000 0.662 387 G HN 0.422 nan 8.290 nan 0.000 0.527 388 E N -0.173 119.995 120.200 -0.054 0.000 2.442 388 E HA 0.481 4.857 4.350 0.044 0.000 0.195 388 E C 1.268 177.833 176.600 -0.057 0.000 1.030 388 E CA 0.719 57.087 56.400 -0.053 0.000 0.869 388 E CB 0.346 30.016 29.700 -0.050 0.000 0.857 388 E HN 0.831 nan 8.360 nan 0.000 0.505 389 A N 0.189 122.968 122.820 -0.068 0.000 2.515 389 A HA 0.341 4.687 4.320 0.044 0.000 0.296 389 A C -0.462 177.070 177.584 -0.086 0.000 1.094 389 A CA -0.720 51.269 52.037 -0.080 0.000 0.718 389 A CB 1.375 20.310 19.000 -0.108 0.000 1.307 389 A HN -0.113 nan 8.150 nan 0.000 0.408 390 D N -0.134 120.214 120.400 -0.086 0.000 2.324 390 D HA 0.415 5.081 4.640 0.044 0.000 0.212 390 D C 0.578 176.787 176.300 -0.150 0.000 0.984 390 D CA 1.693 55.652 54.000 -0.069 0.000 0.885 390 D CB 0.822 41.630 40.800 0.014 0.000 0.996 390 D HN 0.854 nan 8.370 nan 0.000 0.505 391 A N 0.320 122.948 122.820 -0.319 0.000 2.597 391 A HA 0.649 4.995 4.320 0.044 0.000 0.292 391 A C -1.652 175.281 177.584 -1.086 0.000 1.057 391 A CA -0.777 50.933 52.037 -0.544 0.000 0.674 391 A CB 1.070 19.801 19.000 -0.447 0.000 1.278 391 A HN 0.127 nan 8.150 nan 0.000 0.416 392 L N -1.200 119.476 121.223 -0.913 0.000 2.838 392 L HA 0.796 5.163 4.340 0.044 0.000 0.266 392 L C -1.117 175.574 176.870 -0.298 0.000 1.040 392 L CA -0.985 53.296 54.840 -0.933 0.000 0.906 392 L CB 1.876 43.603 42.059 -0.554 0.000 1.501 392 L HN 0.679 nan 8.230 nan 0.000 0.407 393 N N 0.801 119.500 118.700 -0.001 0.000 2.438 393 N HA 0.742 5.509 4.740 0.044 0.000 0.282 393 N C -1.585 173.981 175.510 0.093 0.000 1.037 393 N CA -0.267 52.866 53.050 0.138 0.000 0.942 393 N CB 1.204 39.782 38.487 0.152 0.000 1.136 393 N HN 0.708 nan 8.380 nan 0.000 0.481 394 L N 1.479 122.768 121.223 0.110 0.000 2.381 394 L HA 0.405 4.771 4.340 0.044 0.000 0.268 394 L C -0.194 176.650 176.870 -0.043 0.000 0.997 394 L CA -1.242 53.652 54.840 0.090 0.000 0.818 394 L CB 1.924 44.050 42.059 0.112 0.000 1.310 394 L HN 0.591 nan 8.230 nan 0.000 0.416 395 D N 0.993 121.252 120.400 -0.235 0.000 2.382 395 D HA 0.124 4.791 4.640 0.044 0.000 0.240 395 D C 1.322 177.612 176.300 -0.017 0.000 1.146 395 D CA 0.528 54.149 54.000 -0.631 0.000 0.897 395 D CB 1.707 42.208 40.800 -0.499 0.000 1.197 395 D HN 0.615 nan 8.370 nan 0.000 0.432 396 G N 1.837 110.736 108.800 0.165 0.000 2.475 396 G HA2 -0.241 3.746 3.960 0.044 0.000 0.220 396 G HA3 -0.241 3.746 3.960 0.044 0.000 0.220 396 G C 1.388 176.495 174.900 0.346 0.000 1.125 396 G CA 0.744 46.050 45.100 0.344 0.000 0.755 396 G HN 0.630 nan 8.290 nan 0.000 0.565 397 G N -0.268 108.648 108.800 0.193 0.000 2.422 397 G HA2 -0.168 3.819 3.960 0.044 0.000 0.218 397 G HA3 -0.168 3.819 3.960 0.044 0.000 0.218 397 G C 1.570 176.511 174.900 0.069 0.000 1.146 397 G CA 0.898 46.044 45.100 0.077 0.000 0.769 397 G HN 0.440 nan 8.290 nan 0.000 0.547 398 Y N 0.346 120.716 120.300 0.117 0.000 2.395 398 Y HA 0.218 4.796 4.550 0.046 0.000 0.293 398 Y C 2.626 178.566 175.900 0.066 0.000 1.123 398 Y CA -0.354 57.785 58.100 0.065 0.000 1.227 398 Y CB -0.238 38.228 38.460 0.011 0.000 1.012 398 Y HN 0.136 nan 8.280 nan 0.000 0.552 399 I N -1.290 119.438 120.570 0.263 0.000 2.286 399 I HA -0.361 3.835 4.170 0.044 0.000 0.248 399 I C 2.249 178.451 176.117 0.142 0.000 1.115 399 I CA 1.505 62.922 61.300 0.194 0.000 1.392 399 I CB -0.442 37.722 38.000 0.274 0.000 1.065 399 I HN 0.186 nan 8.210 nan 0.000 0.418 400 Y N 1.734 122.102 120.300 0.113 0.000 2.128 400 Y HA -0.334 4.243 4.550 0.046 0.000 0.284 400 Y C 2.728 178.578 175.900 -0.084 0.000 1.154 400 Y CA 2.380 60.517 58.100 0.062 0.000 1.149 400 Y CB -0.543 37.946 38.460 0.048 0.000 0.976 400 Y HN 0.043 nan 8.280 nan 0.000 0.505 401 T N 0.537 115.169 114.554 0.129 0.000 2.684 401 T HA -0.254 4.122 4.350 0.044 0.000 0.267 401 T C 2.053 176.669 174.700 -0.140 0.000 1.036 401 T CA 1.727 63.841 62.100 0.022 0.000 1.148 401 T CB -0.814 68.142 68.868 0.146 0.000 0.863 401 T HN 0.522 nan 8.240 nan 0.000 0.436 402 A N 1.102 123.847 122.820 -0.124 0.000 1.930 402 A HA 0.165 4.511 4.320 0.044 0.000 0.217 402 A C 2.604 179.995 177.584 -0.321 0.000 1.175 402 A CA 1.791 53.727 52.037 -0.168 0.000 0.627 402 A CB -1.245 17.694 19.000 -0.102 0.000 0.815 402 A HN 0.519 nan 8.150 nan 0.000 0.443 403 G N -0.194 108.251 108.800 -0.592 0.000 2.402 403 G HA2 -0.193 3.793 3.960 0.044 0.000 0.216 403 G HA3 -0.193 3.793 3.960 0.044 0.000 0.216 403 G C 1.564 175.851 174.900 -1.022 0.000 1.162 403 G CA 0.890 45.287 45.100 -1.172 0.000 0.777 403 G HN 0.416 nan 8.290 nan 0.000 0.539 404 K N 0.013 119.909 120.400 -0.839 0.000 2.211 404 K HA -0.053 4.293 4.320 0.044 0.000 0.204 404 K C 2.006 178.465 176.600 -0.235 0.000 1.047 404 K CA 0.744 56.780 56.287 -0.418 0.000 0.935 404 K CB -0.449 31.834 32.500 -0.361 0.000 0.728 404 K HN 0.367 nan 8.250 nan 0.000 0.452 405 c N 0.107 118.567 118.600 -0.233 0.000 2.673 405 c HA 0.254 4.850 4.570 0.044 0.000 0.274 405 c C 1.483 175.502 174.090 -0.117 0.000 1.276 405 c CA 0.153 56.397 56.329 -0.141 0.000 1.701 405 c CB -0.773 41.665 42.510 -0.121 0.000 1.836 405 c HN 0.704 nan 8.230 nan 0.000 0.596 406 G N 0.643 109.361 108.800 -0.136 0.000 2.176 406 G HA2 -0.193 3.793 3.960 0.044 0.000 0.232 406 G HA3 -0.193 3.793 3.960 0.044 0.000 0.232 406 G C 0.056 174.914 174.900 -0.070 0.000 0.986 406 G CA -0.275 44.780 45.100 -0.076 0.000 0.643 406 G HN 0.489 nan 8.290 nan 0.000 0.522 407 L N 0.855 122.012 121.223 -0.111 0.000 2.436 407 L HA 0.634 5.000 4.340 0.044 0.000 0.265 407 L C 1.059 177.900 176.870 -0.048 0.000 1.168 407 L CA -0.568 54.224 54.840 -0.080 0.000 0.815 407 L CB 1.263 43.264 42.059 -0.098 0.000 1.109 407 L HN 0.336 nan 8.230 nan 0.000 0.462 408 V N -0.383 119.524 119.914 -0.011 0.000 2.823 408 V HA 0.627 4.774 4.120 0.044 0.000 0.312 408 V C -2.622 173.475 176.094 0.004 0.000 1.072 408 V CA -2.425 59.893 62.300 0.030 0.000 0.937 408 V CB 1.630 33.480 31.823 0.045 0.000 1.013 408 V HN 0.517 nan 8.190 nan 0.000 0.430 409 P HA 0.353 nan 4.420 nan 0.000 0.275 409 P C 0.222 177.492 177.300 -0.050 0.000 1.227 409 P CA -0.017 63.020 63.100 -0.105 0.000 0.781 409 P CB 1.815 33.325 31.700 -0.316 0.000 0.906 410 V N 2.568 122.469 119.914 -0.022 0.000 2.948 410 V HA 0.235 4.381 4.120 0.044 0.000 0.234 410 V C 0.778 176.906 176.094 0.056 0.000 1.205 410 V CA 0.779 63.102 62.300 0.039 0.000 1.234 410 V CB -0.093 31.777 31.823 0.079 0.000 1.020 410 V HN 0.367 nan 8.190 nan 0.000 0.491 411 L N -0.587 120.681 121.223 0.075 0.000 2.424 411 L HA 0.849 5.215 4.340 0.044 0.000 0.258 411 L C -0.898 176.031 176.870 0.099 0.000 0.995 411 L CA -0.570 54.330 54.840 0.100 0.000 0.821 411 L CB 2.191 44.344 42.059 0.156 0.000 1.383 411 L HN 0.149 nan 8.230 nan 0.000 0.410 412 A N 0.763 123.650 122.820 0.111 0.000 2.355 412 A HA 0.633 4.979 4.320 0.044 0.000 0.324 412 A C -0.701 176.965 177.584 0.136 0.000 1.117 412 A CA -0.563 51.567 52.037 0.154 0.000 0.785 412 A CB 1.045 20.189 19.000 0.241 0.000 1.254 412 A HN 0.733 nan 8.150 nan 0.000 0.453 413 E N 0.678 120.973 120.200 0.158 0.000 2.413 413 E HA 0.066 4.442 4.350 0.044 0.000 0.263 413 E C -0.549 176.051 176.600 -0.001 0.000 1.015 413 E CA 0.359 56.781 56.400 0.037 0.000 0.916 413 E CB 0.503 30.234 29.700 0.051 0.000 0.947 413 E HN 0.597 nan 8.360 nan 0.000 0.440 414 N N 1.538 120.182 118.700 -0.094 0.000 2.346 414 N HA 0.186 4.952 4.740 0.044 0.000 0.289 414 N C -0.731 174.699 175.510 -0.133 0.000 1.027 414 N CA -0.612 52.389 53.050 -0.081 0.000 0.864 414 N CB 1.170 39.614 38.487 -0.071 0.000 1.370 414 N HN 0.392 nan 8.380 nan 0.000 0.481 415 R N 1.465 121.897 120.500 -0.114 0.000 2.867 415 R HA 0.447 4.814 4.340 0.044 0.000 0.227 415 R C -0.472 175.765 176.300 -0.106 0.000 1.372 415 R CA -0.899 55.122 56.100 -0.132 0.000 1.083 415 R CB 0.499 30.714 30.300 -0.142 0.000 1.596 415 R HN 0.214 nan 8.270 nan 0.000 0.522 416 K N 1.271 121.607 120.400 -0.106 0.000 2.489 416 K HA 0.034 4.380 4.320 0.044 0.000 0.278 416 K C -0.030 176.523 176.600 -0.078 0.000 1.000 416 K CA 0.294 56.528 56.287 -0.088 0.000 1.012 416 K CB 0.574 33.017 32.500 -0.095 0.000 0.903 416 K HN 0.759 nan 8.250 nan 0.000 0.485 417 S N 0.741 116.409 115.700 -0.053 0.000 2.776 417 S HA 0.451 4.948 4.470 0.044 0.000 0.306 417 S C 0.514 175.100 174.600 -0.024 0.000 1.114 417 S CA -0.743 57.441 58.200 -0.026 0.000 0.973 417 S CB 1.896 65.103 63.200 0.012 0.000 1.250 417 S HN 0.488 nan 8.310 nan 0.000 0.549 418 S N -0.469 115.232 115.700 0.001 0.000 3.325 418 S HA 0.357 4.853 4.470 0.044 0.000 0.254 418 S C 0.347 174.943 174.600 -0.007 0.000 1.084 418 S CA -0.225 57.965 58.200 -0.017 0.000 0.786 418 S CB -0.088 63.090 63.200 -0.036 0.000 0.849 418 S HN 0.709 nan 8.310 nan 0.000 0.483 419 K N 0.314 120.724 120.400 0.017 0.000 2.209 419 K HA 0.352 4.698 4.320 0.044 0.000 0.238 419 K C -0.744 175.887 176.600 0.052 0.000 1.028 419 K CA -0.224 56.023 56.287 -0.066 0.000 0.935 419 K CB 0.235 32.601 32.500 -0.224 0.000 1.162 419 K HN 0.323 nan 8.250 nan 0.000 0.485 420 H N -1.248 117.808 119.070 -0.023 0.000 2.791 420 H HA -0.175 4.406 4.556 0.043 0.000 0.302 420 H C 0.751 176.068 175.328 -0.019 0.000 1.198 420 H CA 0.675 56.712 56.048 -0.018 0.000 1.145 420 H CB -2.329 27.423 29.762 -0.017 0.000 1.385 420 H HN 0.633 nan 8.280 nan 0.000 0.409 421 S N -1.245 114.482 115.700 0.044 0.000 2.382 421 S HA -0.228 4.268 4.470 0.044 0.000 0.228 421 S C 2.283 176.894 174.600 0.019 0.000 1.027 421 S CA 1.051 59.265 58.200 0.023 0.000 0.991 421 S CB -0.193 63.005 63.200 -0.005 0.000 0.823 421 S HN 0.697 nan 8.310 nan 0.000 0.469 422 S N 1.221 116.931 115.700 0.017 0.000 2.461 422 S HA 0.218 4.715 4.470 0.044 0.000 0.228 422 S C 0.644 175.256 174.600 0.021 0.000 1.005 422 S CA -0.241 57.966 58.200 0.013 0.000 0.942 422 S CB -0.749 62.455 63.200 0.006 0.000 0.776 422 S HN 0.415 nan 8.310 nan 0.000 0.514 423 L N 2.482 123.727 121.223 0.037 0.000 2.453 423 L HA 0.250 4.616 4.340 0.044 0.000 0.272 423 L C 0.250 177.134 176.870 0.024 0.000 1.182 423 L CA -0.293 54.570 54.840 0.038 0.000 0.858 423 L CB 0.308 42.406 42.059 0.064 0.000 1.120 423 L HN 0.160 nan 8.230 nan 0.000 0.474 424 D N 1.006 121.416 120.400 0.016 0.000 2.414 424 D HA -0.036 4.630 4.640 0.044 0.000 0.242 424 D C 0.877 177.178 176.300 0.003 0.000 1.129 424 D CA -0.020 53.985 54.000 0.009 0.000 0.885 424 D CB 1.156 41.962 40.800 0.010 0.000 1.198 424 D HN 0.616 nan 8.370 nan 0.000 0.437 425 c N 2.786 121.383 118.600 -0.005 0.000 2.398 425 c HA -0.173 4.423 4.570 0.044 0.000 0.276 425 c C 2.506 176.588 174.090 -0.013 0.000 1.222 425 c CA 0.905 57.224 56.329 -0.017 0.000 1.746 425 c CB -0.818 41.677 42.510 -0.025 0.000 2.039 425 c HN 0.596 nan 8.230 nan 0.000 0.470 426 V N 0.850 120.765 119.914 0.002 0.000 2.720 426 V HA -0.147 3.999 4.120 0.044 0.000 0.256 426 V C 2.134 178.238 176.094 0.017 0.000 1.082 426 V CA 1.899 64.208 62.300 0.015 0.000 1.101 426 V CB -0.579 31.260 31.823 0.027 0.000 0.693 426 V HN 0.628 nan 8.190 nan 0.000 0.479 427 L N -1.161 120.069 121.223 0.011 0.000 2.590 427 L HA 0.202 4.568 4.340 0.044 0.000 0.227 427 L C 1.397 178.264 176.870 -0.005 0.000 1.099 427 L CA -0.002 54.845 54.840 0.012 0.000 0.872 427 L CB 0.031 42.100 42.059 0.018 0.000 1.088 427 L HN 0.160 nan 8.230 nan 0.000 0.479 428 R N 2.089 122.574 120.500 -0.026 0.000 2.491 428 R HA 0.184 4.550 4.340 0.044 0.000 0.283 428 R C -2.269 173.953 176.300 -0.130 0.000 1.072 428 R CA -1.516 54.535 56.100 -0.081 0.000 1.048 428 R CB 0.662 30.913 30.300 -0.080 0.000 0.983 428 R HN -0.160 nan 8.270 nan 0.000 0.450 429 P HA 0.012 nan 4.420 nan 0.000 0.269 429 P C -0.739 176.440 177.300 -0.201 0.000 1.209 429 P CA -0.020 62.958 63.100 -0.204 0.000 0.776 429 P CB 0.650 32.182 31.700 -0.281 0.000 0.876 430 T N -1.553 112.946 114.554 -0.091 0.000 2.910 430 T HA 0.243 4.619 4.350 0.044 0.000 0.293 430 T C 0.714 175.362 174.700 -0.087 0.000 1.015 430 T CA -0.431 61.633 62.100 -0.060 0.000 1.094 430 T CB 1.053 69.939 68.868 0.029 0.000 0.968 430 T HN 0.355 nan 8.240 nan 0.000 0.521 431 E N 0.848 121.005 120.200 -0.073 0.000 2.389 431 E HA 0.409 4.785 4.350 0.044 0.000 0.199 431 E C 1.052 177.602 176.600 -0.084 0.000 0.978 431 E CA 0.053 56.410 56.400 -0.071 0.000 0.912 431 E CB 0.257 29.924 29.700 -0.055 0.000 0.907 431 E HN 1.105 nan 8.360 nan 0.000 0.494 432 G N 0.868 109.632 108.800 -0.060 0.000 2.663 432 G HA2 -0.189 3.797 3.960 0.044 0.000 0.686 432 G HA3 -0.189 3.797 3.960 0.044 0.000 0.686 432 G C -0.919 173.959 174.900 -0.038 0.000 1.288 432 G CA -0.455 44.583 45.100 -0.104 0.000 0.836 432 G HN 0.203 nan 8.290 nan 0.000 0.584 433 Y N -1.925 118.299 120.300 -0.126 0.000 2.598 433 Y HA 0.839 5.412 4.550 0.039 0.000 0.340 433 Y C 0.203 176.008 175.900 -0.158 0.000 1.038 433 Y CA -1.876 56.136 58.100 -0.147 0.000 1.100 433 Y CB 1.377 39.745 38.460 -0.152 0.000 1.281 433 Y HN 0.544 nan 8.280 nan 0.000 0.488 434 L N 2.984 124.217 121.223 0.017 0.000 2.265 434 L HA 0.648 5.014 4.340 0.044 0.000 0.288 434 L C 0.111 177.022 176.870 0.070 0.000 1.058 434 L CA -1.044 53.745 54.840 -0.085 0.000 0.809 434 L CB 1.204 43.199 42.059 -0.107 0.000 1.179 434 L HN 0.910 nan 8.230 nan 0.000 0.429 435 A N 4.530 127.378 122.820 0.047 0.000 2.409 435 A HA 0.596 4.942 4.320 0.044 0.000 0.267 435 A C -0.092 177.594 177.584 0.171 0.000 1.127 435 A CA -0.366 51.760 52.037 0.150 0.000 0.795 435 A CB 0.559 19.619 19.000 0.099 0.000 1.061 435 A HN 0.583 nan 8.150 nan 0.000 0.502 436 V N -0.890 119.144 119.914 0.201 0.000 3.102 436 V HA 0.963 5.109 4.120 0.044 0.000 0.312 436 V C -0.054 176.180 176.094 0.232 0.000 1.135 436 V CA -0.550 61.863 62.300 0.188 0.000 1.022 436 V CB 1.549 33.458 31.823 0.143 0.000 1.056 436 V HN 1.628 nan 8.190 nan 0.000 0.436 437 A N 1.808 124.749 122.820 0.202 0.000 2.318 437 A HA 0.878 5.225 4.320 0.044 0.000 0.317 437 A C -0.725 176.893 177.584 0.057 0.000 1.159 437 A CA -0.622 51.493 52.037 0.130 0.000 0.799 437 A CB 1.317 20.517 19.000 0.333 0.000 1.194 437 A HN 1.381 nan 8.150 nan 0.000 0.479 438 V N 3.100 123.000 119.914 -0.023 0.000 2.604 438 V HA 0.727 4.873 4.120 0.044 0.000 0.305 438 V C 0.120 176.252 176.094 0.064 0.000 1.043 438 V CA -0.454 61.890 62.300 0.073 0.000 0.888 438 V CB 1.342 33.246 31.823 0.135 0.000 0.995 438 V HN 1.188 nan 8.190 nan 0.000 0.429 439 V N 1.504 121.502 119.914 0.139 0.000 3.167 439 V HA 0.778 4.925 4.120 0.044 0.000 0.310 439 V C -0.708 175.474 176.094 0.146 0.000 1.207 439 V CA -1.336 61.024 62.300 0.101 0.000 1.059 439 V CB 2.195 34.042 31.823 0.041 0.000 1.079 439 V HN 0.661 nan 8.190 nan 0.000 0.446 440 K N 1.056 121.458 120.400 0.004 0.000 2.249 440 K HA 0.371 4.717 4.320 0.044 0.000 0.280 440 K C 1.017 177.547 176.600 -0.117 0.000 1.033 440 K CA 0.147 56.333 56.287 -0.169 0.000 0.946 440 K CB 1.263 33.632 32.500 -0.218 0.000 1.005 440 K HN 0.848 nan 8.250 nan 0.000 0.469 441 K N 2.542 122.849 120.400 -0.153 0.000 2.074 441 K HA -0.232 4.115 4.320 0.044 0.000 0.209 441 K C 1.454 178.007 176.600 -0.079 0.000 1.048 441 K CA 1.866 58.100 56.287 -0.087 0.000 0.926 441 K CB -0.092 32.349 32.500 -0.098 0.000 0.713 441 K HN 0.672 nan 8.250 nan 0.000 0.444 442 A N 1.219 123.974 122.820 -0.108 0.000 2.076 442 A HA -0.139 4.208 4.320 0.044 0.000 0.220 442 A C 1.177 178.725 177.584 -0.059 0.000 1.160 442 A CA 1.083 53.071 52.037 -0.081 0.000 0.653 442 A CB -0.435 18.508 19.000 -0.095 0.000 0.801 442 A HN 0.355 nan 8.150 nan 0.000 0.455 443 N N 1.686 120.352 118.700 -0.058 0.000 2.895 443 N HA 0.099 4.865 4.740 0.044 0.000 0.277 443 N C -0.758 174.741 175.510 -0.019 0.000 1.185 443 N CA 0.088 53.116 53.050 -0.037 0.000 1.106 443 N CB -0.204 38.262 38.487 -0.036 0.000 1.422 443 N HN 0.538 nan 8.380 nan 0.000 0.521 444 E N -0.435 119.754 120.200 -0.017 0.000 2.390 444 E HA 0.290 4.666 4.350 0.044 0.000 0.261 444 E C 1.025 177.627 176.600 0.002 0.000 1.076 444 E CA 0.051 56.447 56.400 -0.007 0.000 0.905 444 E CB 0.549 30.243 29.700 -0.010 0.000 0.984 444 E HN 0.511 nan 8.360 nan 0.000 0.427 445 G N 1.526 110.333 108.800 0.012 0.000 2.189 445 G HA2 -0.292 3.694 3.960 0.044 0.000 0.267 445 G HA3 -0.292 3.694 3.960 0.044 0.000 0.267 445 G C -0.091 174.824 174.900 0.025 0.000 0.975 445 G CA 0.362 45.472 45.100 0.018 0.000 0.644 445 G HN 0.343 nan 8.290 nan 0.000 0.537 446 L N 2.446 123.686 121.223 0.028 0.000 2.281 446 L HA 0.755 5.121 4.340 0.044 0.000 0.285 446 L C 0.713 177.626 176.870 0.072 0.000 1.074 446 L CA 0.596 55.461 54.840 0.041 0.000 0.817 446 L CB 1.022 43.100 42.059 0.031 0.000 1.168 446 L HN 0.594 nan 8.230 nan 0.000 0.434 447 T N 0.626 115.237 114.554 0.096 0.000 2.804 447 T HA 0.171 4.548 4.350 0.044 0.000 0.290 447 T C 0.677 175.509 174.700 0.220 0.000 1.099 447 T CA -0.557 61.636 62.100 0.156 0.000 1.011 447 T CB 0.230 69.183 68.868 0.142 0.000 1.291 447 T HN 0.713 nan 8.240 nan 0.000 0.523 448 W N 1.202 122.561 121.300 0.099 0.000 2.325 448 W HA -0.180 4.502 4.660 0.037 0.000 0.299 448 W C 0.883 177.485 176.519 0.139 0.000 1.215 448 W CA 1.719 59.145 57.345 0.135 0.000 1.244 448 W CB -0.336 29.189 29.460 0.108 0.000 1.140 448 W HN 0.626 nan 8.180 nan 0.000 0.523 449 N N 0.176 118.976 118.700 0.167 0.000 2.521 449 N HA -0.091 4.676 4.740 0.044 0.000 0.188 449 N C 0.993 176.507 175.510 0.007 0.000 1.146 449 N CA 1.438 54.526 53.050 0.064 0.000 0.893 449 N CB -0.080 38.480 38.487 0.121 0.000 0.975 449 N HN 0.119 nan 8.380 nan 0.000 0.451 450 S N -1.050 114.654 115.700 0.007 0.000 2.843 450 S HA 0.306 4.802 4.470 0.044 0.000 0.249 450 S C 1.193 175.770 174.600 -0.038 0.000 1.047 450 S CA -0.462 57.726 58.200 -0.019 0.000 1.042 450 S CB -0.323 62.879 63.200 0.003 0.000 0.936 450 S HN 0.059 nan 8.310 nan 0.000 0.531 451 L N 0.580 121.773 121.223 -0.049 0.000 2.313 451 L HA 0.205 4.572 4.340 0.044 0.000 0.214 451 L C 1.333 178.080 176.870 -0.205 0.000 1.119 451 L CA 0.442 55.295 54.840 0.023 0.000 0.809 451 L CB -0.196 41.957 42.059 0.155 0.000 0.933 451 L HN 0.307 nan 8.230 nan 0.000 0.449 452 K N 0.892 120.978 120.400 -0.524 0.000 2.524 452 K HA -0.145 4.201 4.320 0.044 0.000 0.279 452 K C 0.294 176.605 176.600 -0.483 0.000 0.993 452 K CA 0.582 56.280 56.287 -0.982 0.000 1.030 452 K CB 0.243 32.262 32.500 -0.800 0.000 0.891 452 K HN 0.101 nan 8.250 nan 0.000 0.488 453 D N 0.973 121.098 120.400 -0.458 0.000 3.046 453 D HA -0.181 4.486 4.640 0.044 0.000 0.210 453 D C -0.361 175.925 176.300 -0.022 0.000 1.124 453 D CA 1.152 55.050 54.000 -0.171 0.000 0.986 453 D CB -0.310 40.406 40.800 -0.140 0.000 1.118 453 D HN 0.507 nan 8.370 nan 0.000 0.416 454 K N 0.663 121.104 120.400 0.068 0.000 2.362 454 K HA 0.440 4.786 4.320 0.044 0.000 0.245 454 K C 0.849 177.575 176.600 0.210 0.000 1.040 454 K CA -0.268 56.097 56.287 0.130 0.000 0.961 454 K CB 0.894 33.469 32.500 0.126 0.000 1.252 454 K HN -0.018 nan 8.250 nan 0.000 0.503 455 K N 0.945 121.388 120.400 0.072 0.000 2.185 455 K HA 0.277 4.623 4.320 0.044 0.000 0.269 455 K C -0.330 176.168 176.600 -0.170 0.000 0.987 455 K CA -0.424 55.862 56.287 -0.003 0.000 0.865 455 K CB 1.501 33.986 32.500 -0.025 0.000 1.090 455 K HN 0.689 nan 8.250 nan 0.000 0.450 456 S N 0.483 116.022 115.700 -0.268 0.000 2.566 456 S HA 0.572 5.068 4.470 0.044 0.000 0.298 456 S C -0.621 173.834 174.600 -0.242 0.000 1.083 456 S CA -0.848 57.063 58.200 -0.482 0.000 0.978 456 S CB 1.150 63.679 63.200 -1.117 0.000 1.073 456 S HN 0.604 nan 8.310 nan 0.000 0.491 457 c N 3.286 121.675 118.600 -0.351 0.000 2.346 457 c HA 0.652 5.249 4.570 0.044 0.000 0.326 457 c C -0.422 173.556 174.090 -0.186 0.000 1.224 457 c CA -0.580 55.641 56.329 -0.181 0.000 1.408 457 c CB -0.423 41.955 42.510 -0.220 0.000 2.089 457 c HN 0.898 nan 8.230 nan 0.000 0.456 458 H N 1.268 120.438 119.070 0.165 0.000 2.572 458 H HA 0.271 4.856 4.556 0.048 0.000 0.359 458 H C 0.971 176.376 175.328 0.129 0.000 1.134 458 H CA -0.041 56.159 56.048 0.253 0.000 1.187 458 H CB 2.117 32.087 29.762 0.346 0.000 1.597 458 H HN 0.706 nan 8.280 nan 0.000 0.524 459 T N 0.270 114.929 114.554 0.175 0.000 2.708 459 T HA 0.149 4.525 4.350 0.044 0.000 0.266 459 T C 0.839 175.468 174.700 -0.119 0.000 1.037 459 T CA 0.796 62.850 62.100 -0.076 0.000 1.146 459 T CB 0.203 68.922 68.868 -0.248 0.000 0.865 459 T HN 0.710 nan 8.240 nan 0.000 0.435 460 A N -0.340 122.482 122.820 0.004 0.000 2.581 460 A HA 0.556 4.902 4.320 0.044 0.000 0.294 460 A C -0.678 176.827 177.584 -0.132 0.000 1.035 460 A CA -0.838 51.205 52.037 0.009 0.000 0.684 460 A CB 0.708 19.779 19.000 0.119 0.000 1.282 460 A HN 0.292 nan 8.150 nan 0.000 0.417 461 V N 2.172 121.841 119.914 -0.408 0.000 2.814 461 V HA 0.220 4.366 4.120 0.044 0.000 0.307 461 V C 0.980 176.726 176.094 -0.580 0.000 1.089 461 V CA 2.082 63.772 62.300 -1.017 0.000 1.212 461 V CB 0.465 31.698 31.823 -0.983 0.000 0.912 461 V HN 1.119 nan 8.190 nan 0.000 0.497 462 D N 0.896 120.922 120.400 -0.623 0.000 2.911 462 D HA -0.149 4.518 4.640 0.044 0.000 0.199 462 D C 0.606 176.753 176.300 -0.254 0.000 1.041 462 D CA 1.313 55.169 54.000 -0.240 0.000 1.013 462 D CB -0.496 40.188 40.800 -0.193 0.000 1.093 462 D HN 0.709 nan 8.370 nan 0.000 0.431 463 R N -0.029 120.349 120.500 -0.202 0.000 2.528 463 R HA 0.493 4.860 4.340 0.044 0.000 0.271 463 R C 1.548 177.891 176.300 0.071 0.000 1.056 463 R CA 0.038 56.020 56.100 -0.196 0.000 1.117 463 R CB 0.594 30.774 30.300 -0.201 0.000 1.085 463 R HN -0.069 nan 8.270 nan 0.000 0.530 464 T N 1.003 115.632 114.554 0.126 0.000 2.612 464 T HA -0.176 4.200 4.350 0.044 0.000 0.259 464 T C 1.760 176.568 174.700 0.180 0.000 1.065 464 T CA 1.804 64.013 62.100 0.183 0.000 1.167 464 T CB -0.214 68.712 68.868 0.095 0.000 0.863 464 T HN 0.729 nan 8.240 nan 0.000 0.407 465 A N 0.951 123.937 122.820 0.277 0.000 1.970 465 A HA 0.276 4.622 4.320 0.044 0.000 0.216 465 A C 2.488 180.252 177.584 0.300 0.000 1.170 465 A CA 1.513 53.734 52.037 0.307 0.000 0.645 465 A CB -0.992 18.300 19.000 0.487 0.000 0.816 465 A HN 0.524 nan 8.150 nan 0.000 0.447 466 G N -2.939 106.029 108.800 0.279 0.000 2.623 466 G HA2 0.021 4.007 3.960 0.044 0.000 0.214 466 G HA3 0.021 4.007 3.960 0.044 0.000 0.214 466 G C 1.127 176.295 174.900 0.447 0.000 1.138 466 G CA 0.944 46.247 45.100 0.339 0.000 0.794 466 G HN 0.628 nan 8.290 nan 0.000 0.535 467 W N -0.650 120.682 121.300 0.053 0.000 5.371 467 W HA 0.047 4.735 4.660 0.047 0.000 0.169 467 W C 1.192 177.648 176.519 -0.105 0.000 1.184 467 W CA 0.165 57.482 57.345 -0.046 0.000 1.946 467 W CB -0.346 29.051 29.460 -0.105 0.000 0.602 467 W HN 0.040 nan 8.180 nan 0.000 1.086 468 N N 1.778 120.557 118.700 0.131 0.000 2.104 468 N HA -0.168 4.599 4.740 0.044 0.000 0.190 468 N C 1.541 177.020 175.510 -0.051 0.000 1.024 468 N CA 2.216 55.278 53.050 0.020 0.000 0.853 468 N CB -0.583 37.996 38.487 0.153 0.000 1.008 468 N HN 0.116 nan 8.380 nan 0.000 0.424 469 I N 1.481 122.057 120.570 0.011 0.000 2.162 469 I HA -0.100 4.096 4.170 0.044 0.000 0.238 469 I C -0.662 175.404 176.117 -0.083 0.000 1.076 469 I CA 1.132 62.429 61.300 -0.005 0.000 1.353 469 I CB -2.330 35.681 38.000 0.019 0.000 1.063 469 I HN 0.058 nan 8.210 nan 0.000 0.408 470 P HA -0.138 nan 4.420 nan 0.000 0.216 470 P C 1.886 178.994 177.300 -0.320 0.000 1.153 470 P CA 1.541 64.498 63.100 -0.238 0.000 0.848 470 P CB -0.116 31.101 31.700 -0.805 0.000 0.787 471 M N -0.672 118.604 119.600 -0.540 0.000 2.254 471 M HA 0.037 4.543 4.480 0.044 0.000 0.265 471 M C 2.390 178.441 176.300 -0.416 0.000 1.066 471 M CA 1.521 56.425 55.300 -0.660 0.000 1.123 471 M CB -2.280 29.537 32.600 -1.304 0.000 1.388 471 M HN -0.019 nan 8.290 nan 0.000 0.425 472 G N 0.529 109.146 108.800 -0.305 0.000 2.446 472 G HA2 -0.170 3.816 3.960 0.044 0.000 0.217 472 G HA3 -0.170 3.816 3.960 0.044 0.000 0.217 472 G C 1.704 176.541 174.900 -0.105 0.000 1.168 472 G CA 0.555 45.554 45.100 -0.169 0.000 0.771 472 G HN 0.403 nan 8.290 nan 0.000 0.551 473 L N -0.021 121.166 121.223 -0.059 0.000 2.046 473 L HA -0.019 4.347 4.340 0.044 0.000 0.208 473 L C 2.871 179.746 176.870 0.009 0.000 1.077 473 L CA 0.749 55.614 54.840 0.040 0.000 0.747 473 L CB -0.336 41.837 42.059 0.189 0.000 0.896 473 L HN 0.194 nan 8.230 nan 0.000 0.432 474 I N -1.090 119.397 120.570 -0.139 0.000 2.252 474 I HA -0.249 3.947 4.170 0.044 0.000 0.245 474 I C 2.464 178.385 176.117 -0.327 0.000 1.102 474 I CA 0.867 61.929 61.300 -0.397 0.000 1.385 474 I CB -0.167 37.348 38.000 -0.808 0.000 1.064 474 I HN 0.001 nan 8.210 nan 0.000 0.414 475 V N 1.274 121.053 119.914 -0.224 0.000 2.287 475 V HA -0.317 3.829 4.120 0.044 0.000 0.248 475 V C 2.184 178.231 176.094 -0.079 0.000 1.053 475 V CA 2.134 64.363 62.300 -0.118 0.000 1.027 475 V CB -0.811 30.983 31.823 -0.048 0.000 0.646 475 V HN 0.451 nan 8.190 nan 0.000 0.447 476 N N 0.044 118.708 118.700 -0.060 0.000 2.043 476 N HA -0.195 4.571 4.740 0.044 0.000 0.193 476 N C 1.919 177.418 175.510 -0.018 0.000 1.037 476 N CA 1.567 54.600 53.050 -0.027 0.000 0.851 476 N CB -0.418 38.062 38.487 -0.013 0.000 1.027 476 N HN 0.582 nan 8.380 nan 0.000 0.422 477 Q N -0.721 119.071 119.800 -0.014 0.000 2.224 477 Q HA 0.001 4.367 4.340 0.044 0.000 0.203 477 Q C 1.366 177.355 176.000 -0.017 0.000 0.970 477 Q CA 1.261 57.069 55.803 0.008 0.000 0.865 477 Q CB 0.023 28.794 28.738 0.056 0.000 0.922 477 Q HN 0.341 nan 8.270 nan 0.000 0.445 478 T N -1.188 113.329 114.554 -0.060 0.000 3.044 478 T HA 0.100 4.477 4.350 0.044 0.000 0.255 478 T C 0.978 175.664 174.700 -0.022 0.000 1.073 478 T CA 0.708 62.784 62.100 -0.041 0.000 1.125 478 T CB 0.166 68.986 68.868 -0.080 0.000 0.908 478 T HN 0.540 nan 8.240 nan 0.000 0.480 479 G N 1.816 110.600 108.800 -0.027 0.000 2.272 479 G HA2 -0.174 3.812 3.960 0.044 0.000 0.280 479 G HA3 -0.174 3.812 3.960 0.044 0.000 0.280 479 G C 0.083 174.972 174.900 -0.018 0.000 1.067 479 G CA 0.490 45.580 45.100 -0.017 0.000 0.902 479 G HN 0.772 nan 8.290 nan 0.000 0.500 480 S N -2.150 113.534 115.700 -0.027 0.000 2.533 480 S HA 0.464 4.961 4.470 0.044 0.000 0.271 480 S C 0.713 175.292 174.600 -0.035 0.000 1.143 480 S CA 0.130 58.312 58.200 -0.029 0.000 0.891 480 S CB 0.989 64.173 63.200 -0.026 0.000 1.105 480 S HN 0.717 nan 8.310 nan 0.000 0.468 481 c N 3.553 122.124 118.600 -0.049 0.000 2.673 481 c HA 0.478 5.074 4.570 0.044 0.000 0.274 481 c C 1.714 175.653 174.090 -0.252 0.000 1.276 481 c CA 0.387 56.673 56.329 -0.070 0.000 1.701 481 c CB -1.706 40.773 42.510 -0.052 0.000 1.836 481 c HN 0.823 nan 8.230 nan 0.000 0.596 482 A N 0.776 123.482 122.820 -0.190 0.000 3.117 482 A HA 0.356 4.702 4.320 0.044 0.000 0.255 482 A C 1.015 178.487 177.584 -0.186 0.000 1.583 482 A CA -0.406 51.487 52.037 -0.239 0.000 1.234 482 A CB -1.055 17.879 19.000 -0.110 0.000 1.076 482 A HN 0.719 nan 8.150 nan 0.000 0.653 483 F N 0.019 119.954 119.950 -0.025 0.000 2.546 483 F HA -0.090 4.463 4.527 0.044 0.000 0.298 483 F C 1.479 177.308 175.800 0.050 0.000 1.120 483 F CA 0.683 58.640 58.000 -0.071 0.000 1.456 483 F CB -0.161 38.726 39.000 -0.190 0.000 1.088 483 F HN 0.451 nan 8.300 nan 0.000 0.572 484 D N 0.654 121.069 120.400 0.025 0.000 2.340 484 D HA -0.092 4.574 4.640 0.044 0.000 0.220 484 D C 0.981 177.368 176.300 0.145 0.000 1.039 484 D CA 0.451 54.574 54.000 0.205 0.000 0.866 484 D CB -0.290 40.554 40.800 0.073 0.000 0.913 484 D HN 0.566 nan 8.370 nan 0.000 0.523 485 E N -1.366 118.891 120.200 0.096 0.000 2.562 485 E HA 0.127 4.503 4.350 0.044 0.000 0.214 485 E C 0.693 177.339 176.600 0.077 0.000 0.979 485 E CA -0.406 56.036 56.400 0.071 0.000 1.002 485 E CB 0.199 29.908 29.700 0.015 0.000 1.048 485 E HN 0.071 nan 8.360 nan 0.000 0.488 486 F N 0.549 120.453 119.950 -0.077 0.000 2.074 486 F HA 0.057 4.607 4.527 0.038 0.000 0.293 486 F C 0.421 176.059 175.800 -0.270 0.000 1.116 486 F CA 0.968 58.818 58.000 -0.250 0.000 1.212 486 F CB 0.233 38.968 39.000 -0.441 0.000 0.998 486 F HN -0.183 nan 8.300 nan 0.000 0.471 487 F N 0.492 120.539 119.950 0.162 0.000 2.371 487 F HA 0.193 4.742 4.527 0.037 0.000 0.329 487 F C 1.821 177.643 175.800 0.037 0.000 1.107 487 F CA -0.046 57.996 58.000 0.069 0.000 1.137 487 F CB 0.728 39.866 39.000 0.231 0.000 1.214 487 F HN -0.047 nan 8.300 nan 0.000 0.536 488 S N 0.664 116.481 115.700 0.195 0.000 2.368 488 S HA -0.042 4.455 4.470 0.044 0.000 0.224 488 S C 0.269 174.952 174.600 0.138 0.000 1.029 488 S CA 0.724 58.990 58.200 0.110 0.000 0.988 488 S CB -0.229 63.007 63.200 0.059 0.000 0.838 488 S HN 0.734 nan 8.310 nan 0.000 0.462 489 Q N -0.648 119.252 119.800 0.165 0.000 2.418 489 Q HA 0.728 5.095 4.340 0.044 0.000 0.282 489 Q C -1.644 174.449 176.000 0.156 0.000 1.044 489 Q CA -0.567 55.321 55.803 0.142 0.000 0.813 489 Q CB 2.571 31.360 28.738 0.086 0.000 1.428 489 Q HN 0.296 nan 8.270 nan 0.000 0.402 490 S N -0.032 115.765 115.700 0.162 0.000 2.625 490 S HA 0.530 5.026 4.470 0.044 0.000 0.271 490 S C -1.698 173.001 174.600 0.166 0.000 1.161 490 S CA -0.614 57.693 58.200 0.178 0.000 0.820 490 S CB 1.776 65.159 63.200 0.304 0.000 1.137 490 S HN 0.707 nan 8.310 nan 0.000 0.470 491 c N 2.328 121.040 118.600 0.186 0.000 2.293 491 c HA 0.850 5.446 4.570 0.044 0.000 0.323 491 c C -0.154 174.095 174.090 0.264 0.000 1.240 491 c CA -0.192 56.252 56.329 0.191 0.000 1.497 491 c CB -1.093 41.523 42.510 0.176 0.000 2.171 491 c HN 0.889 nan 8.230 nan 0.000 0.465 492 A N 7.968 130.903 122.820 0.192 0.000 2.763 492 A HA 0.642 4.989 4.320 0.044 0.000 0.325 492 A C -2.822 174.779 177.584 0.029 0.000 1.209 492 A CA -1.068 51.041 52.037 0.120 0.000 0.764 492 A CB 0.304 19.297 19.000 -0.012 0.000 1.120 492 A HN 0.697 nan 8.150 nan 0.000 0.463 493 P HA 0.243 nan 4.420 nan 0.000 0.261 493 P C 1.223 178.536 177.300 0.022 0.000 1.173 493 P CA 2.289 65.458 63.100 0.114 0.000 0.760 493 P CB 0.755 32.631 31.700 0.293 0.000 0.783 494 G N 1.289 110.086 108.800 -0.005 0.000 2.195 494 G HA2 -0.101 3.885 3.960 0.044 0.000 0.224 494 G HA3 -0.101 3.885 3.960 0.044 0.000 0.224 494 G C 0.425 175.270 174.900 -0.091 0.000 0.990 494 G CA 0.016 45.086 45.100 -0.050 0.000 0.639 494 G HN 0.831 nan 8.290 nan 0.000 0.514 495 A N -0.017 122.747 122.820 -0.093 0.000 2.240 495 A HA 0.603 4.949 4.320 0.044 0.000 0.292 495 A C 0.305 177.886 177.584 -0.005 0.000 1.121 495 A CA 0.546 52.547 52.037 -0.060 0.000 0.851 495 A CB 0.275 19.251 19.000 -0.040 0.000 1.167 495 A HN 0.565 nan 8.150 nan 0.000 0.503 496 D N -0.202 120.210 120.400 0.021 0.000 2.382 496 D HA 0.209 4.875 4.640 0.044 0.000 0.259 496 D C -1.714 174.606 176.300 0.033 0.000 1.224 496 D CA -1.527 52.489 54.000 0.026 0.000 0.894 496 D CB 0.814 41.635 40.800 0.034 0.000 1.127 496 D HN 0.045 nan 8.370 nan 0.000 0.487 497 P HA -0.122 nan 4.420 nan 0.000 0.221 497 P C 0.406 177.727 177.300 0.035 0.000 1.145 497 P CA 1.269 64.387 63.100 0.030 0.000 0.795 497 P CB 0.166 31.878 31.700 0.019 0.000 0.775 498 K N -0.711 119.709 120.400 0.033 0.000 2.393 498 K HA 0.098 4.444 4.320 0.044 0.000 0.193 498 K C 1.049 177.674 176.600 0.043 0.000 1.026 498 K CA 0.102 56.409 56.287 0.033 0.000 1.064 498 K CB 0.026 32.542 32.500 0.026 0.000 0.833 498 K HN 0.209 nan 8.250 nan 0.000 0.521 499 S N 0.945 116.677 115.700 0.053 0.000 2.652 499 S HA 0.124 4.620 4.470 0.044 0.000 0.270 499 S C 1.196 175.846 174.600 0.083 0.000 1.243 499 S CA -0.881 57.359 58.200 0.068 0.000 0.999 499 S CB 1.366 64.614 63.200 0.080 0.000 0.973 499 S HN 0.288 nan 8.310 nan 0.000 0.544 500 R N 0.467 121.025 120.500 0.096 0.000 2.189 500 R HA 0.028 4.394 4.340 0.044 0.000 0.223 500 R C 1.589 177.977 176.300 0.146 0.000 1.092 500 R CA 1.022 57.188 56.100 0.111 0.000 0.989 500 R CB -1.020 29.349 30.300 0.115 0.000 0.876 500 R HN 0.659 nan 8.270 nan 0.000 0.457 501 L N 0.352 121.674 121.223 0.165 0.000 2.362 501 L HA -0.095 4.272 4.340 0.044 0.000 0.219 501 L C 1.399 178.356 176.870 0.146 0.000 1.134 501 L CA 0.585 55.540 54.840 0.192 0.000 0.807 501 L CB -0.005 42.183 42.059 0.215 0.000 0.927 501 L HN 0.333 nan 8.230 nan 0.000 0.447 502 c N -1.423 117.245 118.600 0.114 0.000 3.183 502 c HA 0.337 4.933 4.570 0.044 0.000 0.285 502 c C 2.587 176.735 174.090 0.097 0.000 1.313 502 c CA -0.172 56.216 56.329 0.099 0.000 1.711 502 c CB -0.431 42.122 42.510 0.071 0.000 2.135 502 c HN 0.525 nan 8.230 nan 0.000 0.651 503 A N 0.682 123.561 122.820 0.097 0.000 1.972 503 A HA -0.080 4.266 4.320 0.044 0.000 0.219 503 A C 1.721 179.356 177.584 0.085 0.000 1.169 503 A CA 1.614 53.701 52.037 0.082 0.000 0.635 503 A CB -0.253 18.793 19.000 0.076 0.000 0.810 503 A HN 0.438 nan 8.150 nan 0.000 0.446 504 L N -0.616 120.665 121.223 0.097 0.000 2.509 504 L HA 0.127 4.493 4.340 0.044 0.000 0.222 504 L C 0.840 177.821 176.870 0.186 0.000 1.123 504 L CA -0.168 54.731 54.840 0.097 0.000 0.856 504 L CB -1.050 41.033 42.059 0.041 0.000 0.985 504 L HN 0.326 nan 8.230 nan 0.000 0.456 505 c N -0.322 118.391 118.600 0.189 0.000 2.676 505 c HA 0.357 4.954 4.570 0.044 0.000 0.416 505 c C 1.796 175.974 174.090 0.146 0.000 1.299 505 c CA 0.152 56.620 56.329 0.231 0.000 2.048 505 c CB 0.496 43.097 42.510 0.151 0.000 2.713 505 c HN 0.558 nan 8.230 nan 0.000 0.624 506 A N 1.717 124.564 122.820 0.045 0.000 2.324 506 A HA 0.573 4.919 4.320 0.044 0.000 0.220 506 A C 1.127 178.665 177.584 -0.076 0.000 1.209 506 A CA 0.972 52.978 52.037 -0.050 0.000 0.918 506 A CB -0.695 18.178 19.000 -0.212 0.000 0.959 506 A HN 2.066 nan 8.150 nan 0.000 0.507 507 G N 0.876 109.634 108.800 -0.070 0.000 2.645 507 G HA2 -0.124 3.863 3.960 0.044 0.000 0.239 507 G HA3 -0.124 3.863 3.960 0.044 0.000 0.239 507 G C -0.221 174.626 174.900 -0.088 0.000 1.331 507 G CA 0.182 45.246 45.100 -0.060 0.000 0.890 507 G HN 1.000 nan 8.290 nan 0.000 0.572 508 D N -0.460 119.902 120.400 -0.062 0.000 2.507 508 D HA 0.317 4.984 4.640 0.044 0.000 0.280 508 D C 1.648 177.916 176.300 -0.054 0.000 1.219 508 D CA 0.482 54.446 54.000 -0.059 0.000 1.085 508 D CB -0.134 40.642 40.800 -0.041 0.000 1.134 508 D HN 0.620 nan 8.370 nan 0.000 0.583 509 D N -1.171 119.206 120.400 -0.038 0.000 2.218 509 D HA -0.238 4.429 4.640 0.044 0.000 0.204 509 D C 1.173 177.460 176.300 -0.021 0.000 0.976 509 D CA 0.987 54.971 54.000 -0.028 0.000 0.853 509 D CB -0.167 40.625 40.800 -0.013 0.000 0.939 509 D HN 0.426 nan 8.370 nan 0.000 0.481 510 Q N -0.281 119.507 119.800 -0.020 0.000 2.360 510 Q HA 0.179 4.545 4.340 0.044 0.000 0.202 510 Q C 0.962 176.952 176.000 -0.016 0.000 0.915 510 Q CA 0.476 56.270 55.803 -0.015 0.000 0.943 510 Q CB 0.809 29.540 28.738 -0.012 0.000 1.064 510 Q HN 0.575 nan 8.270 nan 0.000 0.511 511 G N 0.982 109.767 108.800 -0.024 0.000 2.148 511 G HA2 -0.257 3.729 3.960 0.044 0.000 0.254 511 G HA3 -0.257 3.729 3.960 0.044 0.000 0.254 511 G C 0.181 175.069 174.900 -0.018 0.000 0.981 511 G CA 0.117 45.204 45.100 -0.022 0.000 0.670 511 G HN 0.249 nan 8.290 nan 0.000 0.528 512 L N -0.517 120.693 121.223 -0.021 0.000 2.431 512 L HA 0.504 4.870 4.340 0.044 0.000 0.260 512 L C 0.960 177.815 176.870 -0.025 0.000 1.098 512 L CA -0.205 54.623 54.840 -0.019 0.000 0.800 512 L CB 0.501 42.548 42.059 -0.018 0.000 1.210 512 L HN 0.077 nan 8.230 nan 0.000 0.465 513 D N 0.388 120.775 120.400 -0.023 0.000 2.837 513 D HA -0.174 4.493 4.640 0.044 0.000 0.230 513 D C 0.245 176.531 176.300 -0.023 0.000 1.152 513 D CA 0.952 54.935 54.000 -0.028 0.000 0.736 513 D CB -0.642 40.133 40.800 -0.041 0.000 1.084 513 D HN 0.466 nan 8.370 nan 0.000 0.429 514 K N -0.339 120.054 120.400 -0.012 0.000 2.472 514 K HA 0.131 4.477 4.320 0.044 0.000 0.280 514 K C 0.962 177.570 176.600 0.013 0.000 1.028 514 K CA 0.615 56.904 56.287 0.002 0.000 1.045 514 K CB 0.264 32.771 32.500 0.011 0.000 0.902 514 K HN 0.438 nan 8.250 nan 0.000 0.478 515 c N 2.527 121.145 118.600 0.030 0.000 4.593 515 c HA -0.177 4.419 4.570 0.044 0.000 0.263 515 c C 0.503 174.607 174.090 0.024 0.000 1.378 515 c CA 0.320 56.677 56.329 0.047 0.000 1.666 515 c CB -2.636 39.901 42.510 0.044 0.000 1.603 515 c HN 0.699 nan 8.230 nan 0.000 0.704 516 V N -0.412 119.496 119.914 -0.009 0.000 2.740 516 V HA 0.425 4.571 4.120 0.044 0.000 0.303 516 V C -1.073 174.978 176.094 -0.072 0.000 1.054 516 V CA -0.435 61.837 62.300 -0.048 0.000 1.106 516 V CB 0.566 32.340 31.823 -0.081 0.000 0.957 516 V HN 0.394 nan 8.190 nan 0.000 0.486 517 P HA 0.240 nan 4.420 nan 0.000 0.218 517 P C -0.936 176.013 177.300 -0.586 0.000 1.793 517 P CA 0.161 63.210 63.100 -0.085 0.000 0.941 517 P CB -0.626 31.118 31.700 0.074 0.000 1.919 518 N N -1.736 116.416 118.700 -0.913 0.000 2.934 518 N HA 0.110 4.877 4.740 0.044 0.000 0.253 518 N C 0.545 175.565 175.510 -0.818 0.000 1.466 518 N CA -0.769 51.683 53.050 -0.997 0.000 0.858 518 N CB 0.041 38.286 38.487 -0.402 0.000 1.459 518 N HN -0.204 nan 8.380 nan 0.000 0.532 519 S N -0.905 114.559 115.700 -0.394 0.000 2.547 519 S HA -0.067 4.429 4.470 0.044 0.000 0.235 519 S C 0.917 175.501 174.600 -0.026 0.000 0.980 519 S CA 0.452 58.631 58.200 -0.035 0.000 0.941 519 S CB -0.498 62.761 63.200 0.099 0.000 0.763 519 S HN 0.576 nan 8.310 nan 0.000 0.532 520 K N 0.871 121.220 120.400 -0.086 0.000 2.211 520 K HA -0.012 4.334 4.320 0.044 0.000 0.203 520 K C 0.810 177.377 176.600 -0.056 0.000 1.050 520 K CA 0.989 57.241 56.287 -0.057 0.000 0.945 520 K CB -0.113 32.346 32.500 -0.068 0.000 0.732 520 K HN 0.519 nan 8.250 nan 0.000 0.451 521 E N 2.204 122.370 120.200 -0.057 0.000 2.299 521 E HA -0.056 4.320 4.350 0.044 0.000 0.272 521 E C 0.697 177.277 176.600 -0.033 0.000 1.043 521 E CA 0.186 56.567 56.400 -0.031 0.000 0.895 521 E CB 1.127 30.844 29.700 0.028 0.000 1.011 521 E HN -0.006 nan 8.360 nan 0.000 0.432 522 K N 3.698 123.987 120.400 -0.185 0.000 2.113 522 K HA -0.202 4.144 4.320 0.044 0.000 0.208 522 K C 0.149 176.562 176.600 -0.312 0.000 1.047 522 K CA 1.379 57.463 56.287 -0.339 0.000 0.928 522 K CB -0.088 32.030 32.500 -0.636 0.000 0.716 522 K HN 0.626 nan 8.250 nan 0.000 0.446 523 Y N -0.534 119.775 120.300 0.015 0.000 2.583 523 Y HA 0.131 4.709 4.550 0.047 0.000 0.294 523 Y C -0.230 175.714 175.900 0.074 0.000 1.170 523 Y CA -1.112 56.988 58.100 0.000 0.000 1.265 523 Y CB -0.772 37.676 38.460 -0.021 0.000 1.119 523 Y HN 0.045 nan 8.280 nan 0.000 0.522 524 Y N 1.048 121.407 120.300 0.099 0.000 2.304 524 Y HA 0.509 5.088 4.550 0.047 0.000 0.327 524 Y C 0.972 176.926 175.900 0.089 0.000 1.209 524 Y CA 0.531 58.683 58.100 0.086 0.000 1.299 524 Y CB 0.381 38.872 38.460 0.051 0.000 1.249 524 Y HN 0.419 nan 8.280 nan 0.000 0.519 525 G N 3.652 111.925 108.800 -0.879 0.000 2.741 525 G HA2 -0.345 3.641 3.960 0.044 0.000 0.222 525 G HA3 -0.345 3.641 3.960 0.044 0.000 0.222 525 G C -0.142 174.613 174.900 -0.241 0.000 1.364 525 G CA 0.136 44.797 45.100 -0.732 0.000 0.866 525 G HN 0.745 nan 8.290 nan 0.000 0.555 526 Y N 0.232 120.501 120.300 -0.052 0.000 2.128 526 Y HA -0.087 4.489 4.550 0.043 0.000 0.284 526 Y C 3.470 179.427 175.900 0.095 0.000 1.154 526 Y CA 2.612 60.724 58.100 0.020 0.000 1.149 526 Y CB -0.957 37.496 38.460 -0.011 0.000 0.976 526 Y HN 0.572 nan 8.280 nan 0.000 0.505 527 T N -0.811 113.916 114.554 0.287 0.000 2.812 527 T HA -0.079 4.297 4.350 0.044 0.000 0.264 527 T C 2.283 177.120 174.700 0.229 0.000 1.042 527 T CA 1.211 63.514 62.100 0.337 0.000 1.140 527 T CB -0.905 68.178 68.868 0.359 0.000 0.870 527 T HN 0.552 nan 8.240 nan 0.000 0.445 528 G N 1.279 110.169 108.800 0.151 0.000 2.440 528 G HA2 -0.093 3.893 3.960 0.044 0.000 0.218 528 G HA3 -0.093 3.893 3.960 0.044 0.000 0.218 528 G C 1.795 176.759 174.900 0.106 0.000 1.154 528 G CA 0.932 46.103 45.100 0.119 0.000 0.767 528 G HN 0.574 nan 8.290 nan 0.000 0.552 529 A N 0.025 122.899 122.820 0.091 0.000 1.929 529 A HA 0.177 4.524 4.320 0.044 0.000 0.216 529 A C 2.144 179.731 177.584 0.004 0.000 1.176 529 A CA 1.362 53.420 52.037 0.035 0.000 0.628 529 A CB -0.467 18.576 19.000 0.071 0.000 0.816 529 A HN 0.352 nan 8.150 nan 0.000 0.444 530 F N 0.744 120.673 119.950 -0.035 0.000 2.134 530 F HA -0.115 4.433 4.527 0.035 0.000 0.299 530 F C 2.297 178.029 175.800 -0.113 0.000 1.097 530 F CA 1.773 59.748 58.000 -0.041 0.000 1.264 530 F CB -0.268 38.758 39.000 0.043 0.000 1.001 530 F HN 0.216 nan 8.300 nan 0.000 0.479 531 R N -0.430 119.844 120.500 -0.376 0.000 2.096 531 R HA -0.222 4.145 4.340 0.044 0.000 0.235 531 R C 2.603 178.587 176.300 -0.526 0.000 1.127 531 R CA 1.598 57.215 56.100 -0.806 0.000 0.968 531 R CB -1.172 28.386 30.300 -1.237 0.000 0.861 531 R HN 0.544 nan 8.270 nan 0.000 0.440 532 c N 0.504 118.775 118.600 -0.549 0.000 2.413 532 c HA -0.095 4.501 4.570 0.044 0.000 0.277 532 c C 2.508 176.301 174.090 -0.495 0.000 1.265 532 c CA 0.845 56.665 56.329 -0.849 0.000 1.752 532 c CB -1.053 40.952 42.510 -0.842 0.000 1.998 532 c HN 0.644 nan 8.230 nan 0.000 0.489 533 L N 2.053 123.044 121.223 -0.385 0.000 2.044 533 L HA 0.197 4.563 4.340 0.044 0.000 0.205 533 L C 2.733 179.467 176.870 -0.228 0.000 1.075 533 L CA 2.466 57.140 54.840 -0.277 0.000 0.747 533 L CB -1.129 40.793 42.059 -0.230 0.000 0.903 533 L HN 0.330 nan 8.230 nan 0.000 0.435 534 A N -0.596 122.026 122.820 -0.331 0.000 1.917 534 A HA -0.262 4.084 4.320 0.044 0.000 0.219 534 A C 2.073 179.626 177.584 -0.052 0.000 1.182 534 A CA 2.111 54.072 52.037 -0.126 0.000 0.633 534 A CB -0.739 18.216 19.000 -0.076 0.000 0.819 534 A HN 0.660 nan 8.150 nan 0.000 0.448 535 E N -0.513 119.620 120.200 -0.112 0.000 2.494 535 E HA 0.014 4.390 4.350 0.044 0.000 0.193 535 E C -0.505 176.046 176.600 -0.082 0.000 1.074 535 E CA 0.237 56.601 56.400 -0.060 0.000 0.867 535 E CB -0.006 29.669 29.700 -0.042 0.000 0.924 535 E HN 0.477 nan 8.360 nan 0.000 0.502 536 D N -0.420 119.911 120.400 -0.114 0.000 2.945 536 D HA -0.174 4.492 4.640 0.044 0.000 0.225 536 D C 0.984 177.215 176.300 -0.114 0.000 1.158 536 D CA 0.436 54.372 54.000 -0.105 0.000 0.805 536 D CB -1.325 39.432 40.800 -0.071 0.000 1.098 536 D HN 0.151 nan 8.370 nan 0.000 0.426 537 V N -0.573 119.238 119.914 -0.173 0.000 2.379 537 V HA 0.014 4.160 4.120 0.044 0.000 0.245 537 V C 1.780 177.773 176.094 -0.167 0.000 1.044 537 V CA 2.027 64.220 62.300 -0.177 0.000 1.036 537 V CB 0.104 31.738 31.823 -0.315 0.000 0.664 537 V HN 0.379 nan 8.190 nan 0.000 0.453 538 G N -1.471 107.204 108.800 -0.209 0.000 2.568 538 G HA2 0.381 4.368 3.960 0.044 0.000 0.313 538 G HA3 0.381 4.368 3.960 0.044 0.000 0.313 538 G C -0.243 174.567 174.900 -0.150 0.000 1.227 538 G CA -0.189 44.806 45.100 -0.175 0.000 0.979 538 G HN 0.106 nan 8.290 nan 0.000 0.486 539 D N -1.309 119.013 120.400 -0.130 0.000 2.271 539 D HA 0.025 4.691 4.640 0.044 0.000 0.206 539 D C 0.498 176.719 176.300 -0.130 0.000 0.967 539 D CA 0.888 54.827 54.000 -0.101 0.000 0.867 539 D CB 1.187 41.955 40.800 -0.054 0.000 0.960 539 D HN 0.117 nan 8.370 nan 0.000 0.509 540 V N 0.015 119.791 119.914 -0.230 0.000 2.808 540 V HA 0.653 4.800 4.120 0.044 0.000 0.308 540 V C -1.716 174.073 176.094 -0.509 0.000 1.099 540 V CA -0.773 61.319 62.300 -0.347 0.000 0.920 540 V CB 1.956 33.532 31.823 -0.412 0.000 1.014 540 V HN 0.047 nan 8.190 nan 0.000 0.425 541 A N 5.749 128.305 122.820 -0.439 0.000 2.330 541 A HA 0.886 5.232 4.320 0.044 0.000 0.327 541 A C -1.267 176.061 177.584 -0.428 0.000 1.155 541 A CA -0.389 51.432 52.037 -0.360 0.000 0.803 541 A CB 0.921 19.879 19.000 -0.071 0.000 1.208 541 A HN 0.761 nan 8.150 nan 0.000 0.477 542 F N 2.788 122.715 119.950 -0.038 0.000 2.313 542 F HA 0.489 5.041 4.527 0.042 0.000 0.369 542 F C 0.668 176.551 175.800 0.138 0.000 1.109 542 F CA -0.208 57.829 58.000 0.061 0.000 1.132 542 F CB 1.291 40.315 39.000 0.040 0.000 1.291 542 F HN 0.544 nan 8.300 nan 0.000 0.496 543 V N 0.016 120.111 119.914 0.301 0.000 3.247 543 V HA 0.684 4.830 4.120 0.044 0.000 0.310 543 V C -0.881 175.376 176.094 0.271 0.000 1.409 543 V CA -1.319 61.180 62.300 0.333 0.000 1.013 543 V CB 1.869 33.846 31.823 0.257 0.000 1.118 543 V HN 0.466 nan 8.190 nan 0.000 0.480 544 K N -0.415 120.055 120.400 0.115 0.000 2.295 544 K HA 0.524 4.870 4.320 0.044 0.000 0.239 544 K C 0.602 177.178 176.600 -0.039 0.000 0.991 544 K CA -0.094 56.212 56.287 0.032 0.000 0.845 544 K CB 1.696 34.101 32.500 -0.159 0.000 1.197 544 K HN 0.620 nan 8.250 nan 0.000 0.441 545 N N 1.083 119.789 118.700 0.010 0.000 2.061 545 N HA -0.254 4.512 4.740 0.044 0.000 0.193 545 N C 0.579 176.115 175.510 0.043 0.000 1.030 545 N CA 2.533 55.611 53.050 0.048 0.000 0.856 545 N CB -0.287 38.227 38.487 0.045 0.000 1.023 545 N HN 0.731 nan 8.380 nan 0.000 0.424 546 D N -1.339 119.006 120.400 -0.093 0.000 2.149 546 D HA -0.131 4.535 4.640 0.044 0.000 0.198 546 D C 1.696 177.921 176.300 -0.124 0.000 0.990 546 D CA 1.718 55.646 54.000 -0.120 0.000 0.839 546 D CB -0.475 40.179 40.800 -0.244 0.000 0.948 546 D HN 0.318 nan 8.370 nan 0.000 0.460 547 T N 0.043 114.453 114.554 -0.241 0.000 2.720 547 T HA -0.150 4.226 4.350 0.044 0.000 0.268 547 T C 2.159 176.541 174.700 -0.530 0.000 1.037 547 T CA 0.868 62.783 62.100 -0.309 0.000 1.144 547 T CB -0.403 68.308 68.868 -0.261 0.000 0.864 547 T HN 0.010 nan 8.240 nan 0.000 0.444 548 V N -0.222 119.351 119.914 -0.568 0.000 2.261 548 V HA -0.173 3.974 4.120 0.044 0.000 0.246 548 V C 2.152 177.920 176.094 -0.542 0.000 1.047 548 V CA 1.525 63.315 62.300 -0.851 0.000 1.015 548 V CB -0.798 30.693 31.823 -0.553 0.000 0.642 548 V HN 0.578 nan 8.190 nan 0.000 0.446 549 W N 0.450 121.560 121.300 -0.316 0.000 2.358 549 W HA -0.098 4.581 4.660 0.031 0.000 0.303 549 W C 2.487 178.895 176.519 -0.185 0.000 1.208 549 W CA 1.300 58.526 57.345 -0.200 0.000 1.274 549 W CB -0.427 28.943 29.460 -0.151 0.000 1.138 549 W HN 0.248 nan 8.180 nan 0.000 0.515 550 E N -0.463 119.738 120.200 0.001 0.000 2.418 550 E HA -0.094 4.282 4.350 0.044 0.000 0.197 550 E C 1.051 177.606 176.600 -0.075 0.000 1.026 550 E CA 0.607 56.986 56.400 -0.036 0.000 0.862 550 E CB -0.199 29.468 29.700 -0.055 0.000 0.799 550 E HN 0.299 nan 8.360 nan 0.000 0.518 551 N N 0.583 119.198 118.700 -0.141 0.000 2.235 551 N HA 0.032 4.798 4.740 0.044 0.000 0.231 551 N C -0.391 175.083 175.510 -0.060 0.000 1.177 551 N CA 0.292 53.282 53.050 -0.100 0.000 0.874 551 N CB 1.265 39.777 38.487 0.042 0.000 1.097 551 N HN 0.078 nan 8.380 nan 0.000 0.518 552 T N -2.698 111.804 114.554 -0.087 0.000 2.887 552 T HA 0.356 4.732 4.350 0.044 0.000 0.292 552 T C 0.124 174.797 174.700 -0.044 0.000 1.087 552 T CA -0.560 61.516 62.100 -0.040 0.000 1.009 552 T CB 1.615 70.436 68.868 -0.077 0.000 1.203 552 T HN -0.081 nan 8.240 nan 0.000 0.518 553 N N 0.148 118.836 118.700 -0.020 0.000 2.721 553 N HA -0.150 4.616 4.740 0.044 0.000 0.249 553 N C 1.093 176.593 175.510 -0.016 0.000 1.072 553 N CA 1.953 54.993 53.050 -0.017 0.000 0.710 553 N CB -1.558 36.914 38.487 -0.025 0.000 0.993 553 N HN 1.713 nan 8.380 nan 0.000 0.547 554 G N -1.327 107.456 108.800 -0.028 0.000 2.184 554 G HA2 -0.377 3.609 3.960 0.044 0.000 0.264 554 G HA3 -0.377 3.609 3.960 0.044 0.000 0.264 554 G C 0.820 175.697 174.900 -0.039 0.000 0.975 554 G CA 0.557 45.636 45.100 -0.035 0.000 0.642 554 G HN 0.457 nan 8.290 nan 0.000 0.536 555 E N 0.041 120.218 120.200 -0.038 0.000 2.204 555 E HA 0.031 4.407 4.350 0.044 0.000 0.194 555 E C 1.394 177.960 176.600 -0.057 0.000 0.989 555 E CA 1.189 57.569 56.400 -0.033 0.000 0.824 555 E CB 0.084 29.775 29.700 -0.016 0.000 0.756 555 E HN 0.565 nan 8.360 nan 0.000 0.477 556 S N -0.225 115.418 115.700 -0.096 0.000 2.503 556 S HA 0.244 4.740 4.470 0.044 0.000 0.301 556 S C 0.779 175.290 174.600 -0.148 0.000 1.087 556 S CA -0.314 57.806 58.200 -0.134 0.000 1.042 556 S CB 1.535 64.604 63.200 -0.218 0.000 1.043 556 S HN 0.102 nan 8.310 nan 0.000 0.489 557 T N 1.448 115.928 114.554 -0.123 0.000 3.060 557 T HA 0.430 4.806 4.350 0.044 0.000 0.249 557 T C 0.780 175.403 174.700 -0.129 0.000 1.079 557 T CA 0.267 62.306 62.100 -0.101 0.000 1.013 557 T CB -0.208 68.625 68.868 -0.057 0.000 0.975 557 T HN 0.852 nan 8.240 nan 0.000 0.518 558 A N 2.701 125.399 122.820 -0.204 0.000 2.531 558 A HA 0.264 4.610 4.320 0.044 0.000 0.236 558 A C 1.306 178.724 177.584 -0.277 0.000 1.062 558 A CA 0.211 52.104 52.037 -0.241 0.000 0.760 558 A CB -0.124 18.647 19.000 -0.383 0.000 0.995 558 A HN 0.646 nan 8.150 nan 0.000 0.501 559 D N 1.562 121.906 120.400 -0.094 0.000 2.149 559 D HA -0.288 4.378 4.640 0.044 0.000 0.194 559 D C 1.486 177.806 176.300 0.034 0.000 1.001 559 D CA 2.006 56.006 54.000 0.000 0.000 0.849 559 D CB -0.380 40.476 40.800 0.094 0.000 0.939 559 D HN 0.866 nan 8.370 nan 0.000 0.449 560 W N 0.291 121.623 121.300 0.054 0.000 2.678 560 W HA 0.421 5.105 4.660 0.039 0.000 0.256 560 W C 1.439 177.997 176.519 0.067 0.000 1.280 560 W CA 0.426 57.806 57.345 0.057 0.000 1.345 560 W CB -0.311 29.190 29.460 0.068 0.000 1.118 560 W HN 0.139 nan 8.180 nan 0.000 0.629 561 A N 0.961 123.400 122.820 -0.635 0.000 2.197 561 A HA 0.085 4.432 4.320 0.044 0.000 0.210 561 A C 2.044 179.483 177.584 -0.242 0.000 1.180 561 A CA 0.037 51.718 52.037 -0.594 0.000 0.846 561 A CB -0.284 18.008 19.000 -1.179 0.000 0.884 561 A HN 0.088 nan 8.150 nan 0.000 0.487 562 K N 0.506 120.792 120.400 -0.191 0.000 2.077 562 K HA -0.181 4.165 4.320 0.044 0.000 0.213 562 K C 0.513 177.088 176.600 -0.042 0.000 1.051 562 K CA 1.644 57.873 56.287 -0.097 0.000 0.929 562 K CB -0.115 32.349 32.500 -0.060 0.000 0.715 562 K HN 0.365 nan 8.250 nan 0.000 0.451 563 N N 0.441 119.135 118.700 -0.010 0.000 2.235 563 N HA 0.102 4.868 4.740 0.044 0.000 0.209 563 N C -0.289 175.249 175.510 0.047 0.000 1.122 563 N CA 0.125 53.184 53.050 0.015 0.000 0.845 563 N CB 0.391 38.891 38.487 0.021 0.000 1.004 563 N HN 0.090 nan 8.380 nan 0.000 0.499 564 L N 0.864 122.133 121.223 0.076 0.000 2.349 564 L HA 0.270 4.636 4.340 0.044 0.000 0.275 564 L C 0.745 177.707 176.870 0.152 0.000 1.115 564 L CA -0.100 54.847 54.840 0.179 0.000 0.820 564 L CB 0.753 43.000 42.059 0.313 0.000 1.135 564 L HN -0.266 nan 8.230 nan 0.000 0.445 565 K N 3.063 123.565 120.400 0.171 0.000 2.292 565 K HA 0.279 4.626 4.320 0.044 0.000 0.257 565 K C 0.654 177.365 176.600 0.185 0.000 0.940 565 K CA -0.569 55.781 56.287 0.104 0.000 0.811 565 K CB 1.814 34.335 32.500 0.034 0.000 1.120 565 K HN 0.482 nan 8.250 nan 0.000 0.428 566 R N 1.219 121.757 120.500 0.064 0.000 2.133 566 R HA -0.164 4.203 4.340 0.044 0.000 0.247 566 R C 1.253 177.590 176.300 0.063 0.000 1.151 566 R CA 1.586 57.682 56.100 -0.006 0.000 0.971 566 R CB 0.215 30.340 30.300 -0.290 0.000 0.866 566 R HN 0.557 nan 8.270 nan 0.000 0.447 567 E N 0.336 120.544 120.200 0.014 0.000 2.338 567 E HA -0.133 4.243 4.350 0.044 0.000 0.197 567 E C 0.518 177.100 176.600 -0.030 0.000 1.007 567 E CA 0.847 57.244 56.400 -0.006 0.000 0.849 567 E CB 0.031 29.719 29.700 -0.020 0.000 0.774 567 E HN 0.292 nan 8.360 nan 0.000 0.506 568 D N -0.835 119.521 120.400 -0.073 0.000 2.349 568 D HA 0.020 4.686 4.640 0.044 0.000 0.224 568 D C -0.228 175.747 176.300 -0.543 0.000 1.029 568 D CA 0.275 54.094 54.000 -0.303 0.000 0.879 568 D CB -0.072 40.487 40.800 -0.401 0.000 0.906 568 D HN 0.054 nan 8.370 nan 0.000 0.528 569 F N 0.235 120.181 119.950 -0.006 0.000 2.538 569 F HA 0.495 5.038 4.527 0.026 0.000 0.325 569 F C 0.822 176.623 175.800 0.001 0.000 1.066 569 F CA -0.988 57.020 58.000 0.014 0.000 0.946 569 F CB 1.705 40.740 39.000 0.059 0.000 1.199 569 F HN -0.527 nan 8.300 nan 0.000 0.473 570 R N 1.898 122.517 120.500 0.198 0.000 2.744 570 R HA 0.577 4.943 4.340 0.044 0.000 0.279 570 R C -1.358 175.021 176.300 0.132 0.000 0.977 570 R CA -0.971 55.204 56.100 0.126 0.000 0.906 570 R CB 2.382 32.727 30.300 0.076 0.000 1.197 570 R HN 0.615 nan 8.270 nan 0.000 0.463 571 L N 2.929 124.215 121.223 0.106 0.000 2.350 571 L HA 0.469 4.835 4.340 0.044 0.000 0.275 571 L C 0.164 177.093 176.870 0.099 0.000 1.099 571 L CA -0.701 54.200 54.840 0.102 0.000 0.808 571 L CB 0.651 42.766 42.059 0.092 0.000 1.149 571 L HN 0.272 nan 8.230 nan 0.000 0.442 572 L N 2.404 123.701 121.223 0.123 0.000 2.265 572 L HA 0.353 4.720 4.340 0.044 0.000 0.288 572 L C -0.426 176.493 176.870 0.081 0.000 1.058 572 L CA -0.457 54.478 54.840 0.157 0.000 0.809 572 L CB 1.231 43.462 42.059 0.286 0.000 1.179 572 L HN 0.682 nan 8.230 nan 0.000 0.429 573 c N 3.165 121.784 118.600 0.033 0.000 2.364 573 c HA 0.282 4.878 4.570 0.044 0.000 0.356 573 c C 1.954 175.941 174.090 -0.172 0.000 1.201 573 c CA -0.771 55.508 56.329 -0.084 0.000 2.227 573 c CB 1.244 43.717 42.510 -0.062 0.000 2.387 573 c HN 0.820 nan 8.230 nan 0.000 0.546 574 L N 1.474 122.494 121.223 -0.338 0.000 2.265 574 L HA -0.110 4.256 4.340 0.044 0.000 0.215 574 L C 1.883 178.647 176.870 -0.178 0.000 1.117 574 L CA 1.331 55.884 54.840 -0.478 0.000 0.782 574 L CB -0.421 41.352 42.059 -0.476 0.000 0.914 574 L HN 0.815 nan 8.230 nan 0.000 0.441 575 D N -0.643 119.702 120.400 -0.093 0.000 2.336 575 D HA 0.024 4.690 4.640 0.044 0.000 0.229 575 D C 1.442 177.768 176.300 0.043 0.000 1.061 575 D CA 0.731 54.721 54.000 -0.017 0.000 0.875 575 D CB 0.101 40.885 40.800 -0.027 0.000 0.904 575 D HN 0.232 nan 8.370 nan 0.000 0.525 576 G N -0.130 108.723 108.800 0.088 0.000 2.175 576 G HA2 -0.265 3.721 3.960 0.044 0.000 0.244 576 G HA3 -0.265 3.721 3.960 0.044 0.000 0.244 576 G C 0.503 175.461 174.900 0.096 0.000 0.982 576 G CA 0.533 45.712 45.100 0.132 0.000 0.641 576 G HN 0.790 nan 8.290 nan 0.000 0.527 577 T N -1.913 112.679 114.554 0.063 0.000 2.897 577 T HA 0.776 5.152 4.350 0.044 0.000 0.278 577 T C 0.117 174.854 174.700 0.062 0.000 0.981 577 T CA -0.577 61.554 62.100 0.052 0.000 0.973 577 T CB 2.025 70.910 68.868 0.028 0.000 1.092 577 T HN 0.427 nan 8.240 nan 0.000 0.543 578 R N 0.322 120.854 120.500 0.054 0.000 2.562 578 R HA 0.656 5.023 4.340 0.044 0.000 0.298 578 R C -0.461 175.866 176.300 0.046 0.000 0.961 578 R CA -0.808 55.326 56.100 0.058 0.000 0.881 578 R CB 1.878 32.212 30.300 0.056 0.000 1.159 578 R HN 0.587 nan 8.270 nan 0.000 0.450 579 K N 2.176 122.606 120.400 0.051 0.000 2.443 579 K HA 0.475 4.821 4.320 0.044 0.000 0.251 579 K C -2.667 173.967 176.600 0.057 0.000 0.972 579 K CA -2.243 54.072 56.287 0.047 0.000 0.833 579 K CB 2.258 34.783 32.500 0.042 0.000 1.317 579 K HN 0.256 nan 8.250 nan 0.000 0.441 580 P HA -0.079 nan 4.420 nan 0.000 0.270 580 P C 0.818 178.163 177.300 0.074 0.000 1.223 580 P CA -0.320 62.813 63.100 0.055 0.000 0.785 580 P CB 0.472 32.201 31.700 0.049 0.000 0.923 581 V N -0.473 119.470 119.914 0.049 0.000 3.078 581 V HA -0.143 4.003 4.120 0.044 0.000 0.265 581 V C 1.436 177.669 176.094 0.233 0.000 1.122 581 V CA 2.155 64.495 62.300 0.066 0.000 1.141 581 V CB -2.098 29.654 31.823 -0.119 0.000 0.735 581 V HN 0.631 nan 8.190 nan 0.000 0.498 582 T N -2.214 112.475 114.554 0.226 0.000 3.113 582 T HA 0.060 4.437 4.350 0.044 0.000 0.263 582 T C 1.089 175.917 174.700 0.214 0.000 1.143 582 T CA 0.858 63.168 62.100 0.350 0.000 1.090 582 T CB -0.272 68.747 68.868 0.253 0.000 0.922 582 T HN 0.545 nan 8.240 nan 0.000 0.521 583 E N 0.701 120.995 120.200 0.157 0.000 2.499 583 E HA 0.511 4.888 4.350 0.044 0.000 0.207 583 E C 1.597 178.264 176.600 0.112 0.000 1.034 583 E CA 0.019 56.483 56.400 0.107 0.000 1.098 583 E CB 0.129 29.872 29.700 0.072 0.000 1.148 583 E HN 0.599 nan 8.360 nan 0.000 0.447 584 A N 0.553 123.462 122.820 0.148 0.000 1.972 584 A HA -0.242 4.104 4.320 0.044 0.000 0.219 584 A C 2.139 179.860 177.584 0.229 0.000 1.169 584 A CA 1.362 53.499 52.037 0.166 0.000 0.635 584 A CB -0.133 18.965 19.000 0.165 0.000 0.810 584 A HN 0.144 nan 8.150 nan 0.000 0.446 585 Q N 0.629 120.523 119.800 0.157 0.000 2.291 585 Q HA -0.110 4.256 4.340 0.044 0.000 0.206 585 Q C 1.875 177.997 176.000 0.204 0.000 0.976 585 Q CA 1.925 57.837 55.803 0.181 0.000 0.875 585 Q CB -0.319 28.462 28.738 0.071 0.000 0.927 585 Q HN 0.744 nan 8.270 nan 0.000 0.450 586 S N -3.121 112.631 115.700 0.085 0.000 2.559 586 S HA 0.175 4.671 4.470 0.044 0.000 0.226 586 S C 0.440 174.963 174.600 -0.129 0.000 1.000 586 S CA -0.125 58.059 58.200 -0.026 0.000 0.948 586 S CB 0.230 63.425 63.200 -0.008 0.000 0.870 586 S HN 0.295 nan 8.310 nan 0.000 0.497 587 c N 4.325 122.864 118.600 -0.102 0.000 3.482 587 c HA 0.533 5.130 4.570 0.044 0.000 0.208 587 c C -0.487 173.555 174.090 -0.080 0.000 1.306 587 c CA -0.523 55.729 56.329 -0.128 0.000 1.254 587 c CB -1.118 41.380 42.510 -0.021 0.000 1.832 587 c HN 0.731 nan 8.230 nan 0.000 0.554 588 H N 0.832 119.878 119.070 -0.039 0.000 2.907 588 H HA 0.483 5.071 4.556 0.053 0.000 0.361 588 H C 0.023 175.296 175.328 -0.092 0.000 1.194 588 H CA -0.891 55.134 56.048 -0.038 0.000 1.152 588 H CB 0.983 30.730 29.762 -0.026 0.000 1.867 588 H HN 0.299 nan 8.280 nan 0.000 0.561 589 L N -0.147 121.117 121.223 0.068 0.000 2.416 589 L HA 0.417 4.783 4.340 0.044 0.000 0.216 589 L C 0.816 177.703 176.870 0.027 0.000 1.098 589 L CA 0.812 55.620 54.840 -0.053 0.000 0.840 589 L CB 0.136 42.167 42.059 -0.046 0.000 0.981 589 L HN 0.788 nan 8.230 nan 0.000 0.462 590 A N -0.519 122.377 122.820 0.128 0.000 2.522 590 A HA 0.463 4.809 4.320 0.044 0.000 0.291 590 A C -1.572 175.947 177.584 -0.110 0.000 1.039 590 A CA -0.393 51.667 52.037 0.039 0.000 0.643 590 A CB 1.078 20.040 19.000 -0.062 0.000 1.310 590 A HN -0.208 nan 8.150 nan 0.000 0.436 591 V N 0.628 120.418 119.914 -0.208 0.000 2.394 591 V HA 0.811 4.957 4.120 0.044 0.000 0.282 591 V C 0.338 176.186 176.094 -0.410 0.000 1.031 591 V CA 0.304 62.408 62.300 -0.327 0.000 0.881 591 V CB 0.758 32.388 31.823 -0.322 0.000 0.982 591 V HN 2.221 nan 8.190 nan 0.000 0.451 592 A N 8.321 130.772 122.820 -0.615 0.000 2.303 592 A HA 0.903 5.249 4.320 0.044 0.000 0.317 592 A C -2.580 174.586 177.584 -0.696 0.000 1.149 592 A CA -1.933 49.606 52.037 -0.831 0.000 0.822 592 A CB 0.811 19.032 19.000 -1.298 0.000 1.131 592 A HN 0.815 nan 8.150 nan 0.000 0.493 593 P HA 0.077 nan 4.420 nan 0.000 0.271 593 P C -0.609 176.721 177.300 0.050 0.000 1.216 593 P CA -0.363 62.589 63.100 -0.246 0.000 0.771 593 P CB 0.406 31.965 31.700 -0.235 0.000 0.864 594 N N 1.549 120.377 118.700 0.213 0.000 2.374 594 N HA -0.023 4.744 4.740 0.044 0.000 0.241 594 N C 0.551 176.440 175.510 0.632 0.000 1.262 594 N CA 0.288 53.626 53.050 0.481 0.000 0.880 594 N CB -0.276 38.405 38.487 0.324 0.000 1.105 594 N HN 0.470 nan 8.380 nan 0.000 0.438 595 H N -0.165 119.158 119.070 0.420 0.000 2.948 595 H HA 0.295 4.877 4.556 0.043 0.000 0.351 595 H C -0.086 175.410 175.328 0.282 0.000 1.079 595 H CA -0.155 56.097 56.048 0.339 0.000 1.407 595 H CB 0.575 30.504 29.762 0.279 0.000 1.373 595 H HN 0.552 nan 8.280 nan 0.000 0.605 596 A N 2.481 125.490 122.820 0.314 0.000 2.572 596 A HA 0.396 4.742 4.320 0.044 0.000 0.295 596 A C -0.827 176.849 177.584 0.153 0.000 1.072 596 A CA -0.730 51.411 52.037 0.173 0.000 0.691 596 A CB 1.208 20.143 19.000 -0.109 0.000 1.291 596 A HN 0.439 nan 8.150 nan 0.000 0.404 597 V N 1.694 121.718 119.914 0.184 0.000 2.555 597 V HA 0.421 4.567 4.120 0.044 0.000 0.286 597 V C 0.498 176.621 176.094 0.048 0.000 1.044 597 V CA 0.172 62.578 62.300 0.177 0.000 1.026 597 V CB 0.717 32.744 31.823 0.341 0.000 0.981 597 V HN 1.138 nan 8.190 nan 0.000 0.480 598 V N 2.598 122.500 119.914 -0.020 0.000 2.919 598 V HA 1.070 5.217 4.120 0.044 0.000 0.316 598 V C -0.224 175.826 176.094 -0.074 0.000 1.077 598 V CA -0.231 62.043 62.300 -0.044 0.000 0.977 598 V CB 2.048 33.839 31.823 -0.053 0.000 1.039 598 V HN 1.016 nan 8.190 nan 0.000 0.441 599 S N 1.845 117.516 115.700 -0.048 0.000 2.656 599 S HA 0.627 5.123 4.470 0.044 0.000 0.273 599 S C -0.627 173.951 174.600 -0.036 0.000 1.168 599 S CA -1.168 57.000 58.200 -0.053 0.000 0.817 599 S CB 1.550 64.741 63.200 -0.016 0.000 1.146 599 S HN 1.002 nan 8.310 nan 0.000 0.475 600 R N 0.988 121.468 120.500 -0.034 0.000 2.623 600 R HA 0.215 4.581 4.340 0.044 0.000 0.271 600 R C 1.836 178.135 176.300 -0.001 0.000 1.043 600 R CA 0.648 56.734 56.100 -0.024 0.000 1.083 600 R CB 0.494 30.778 30.300 -0.026 0.000 0.974 600 R HN 0.903 nan 8.270 nan 0.000 0.436 601 S N 1.884 117.585 115.700 0.001 0.000 2.374 601 S HA -0.214 4.283 4.470 0.044 0.000 0.227 601 S C 1.284 175.898 174.600 0.023 0.000 1.037 601 S CA 1.647 59.858 58.200 0.017 0.000 1.024 601 S CB -0.237 62.975 63.200 0.019 0.000 0.861 601 S HN 0.829 nan 8.310 nan 0.000 0.456 602 D N 0.916 121.325 120.400 0.015 0.000 2.350 602 D HA -0.107 4.559 4.640 0.044 0.000 0.216 602 D C 1.622 177.939 176.300 0.029 0.000 0.968 602 D CA 0.518 54.529 54.000 0.018 0.000 0.894 602 D CB -0.304 40.500 40.800 0.007 0.000 0.909 602 D HN 0.342 nan 8.370 nan 0.000 0.520 603 R N -0.055 120.468 120.500 0.037 0.000 2.397 603 R HA 0.365 4.731 4.340 0.044 0.000 0.241 603 R C 1.893 178.256 176.300 0.105 0.000 0.914 603 R CA 0.495 56.637 56.100 0.069 0.000 1.071 603 R CB 0.115 30.450 30.300 0.057 0.000 1.116 603 R HN 0.208 nan 8.270 nan 0.000 0.524 604 A N 1.486 124.353 122.820 0.078 0.000 1.883 604 A HA -0.153 4.193 4.320 0.044 0.000 0.217 604 A C 2.310 179.957 177.584 0.105 0.000 1.186 604 A CA 2.017 54.103 52.037 0.082 0.000 0.624 604 A CB -0.466 18.571 19.000 0.061 0.000 0.822 604 A HN 0.284 nan 8.150 nan 0.000 0.444 605 A N -1.276 121.608 122.820 0.108 0.000 1.933 605 A HA -0.187 4.159 4.320 0.044 0.000 0.218 605 A C 2.053 179.727 177.584 0.149 0.000 1.175 605 A CA 2.194 54.299 52.037 0.113 0.000 0.628 605 A CB -0.805 18.255 19.000 0.100 0.000 0.814 605 A HN 0.790 nan 8.150 nan 0.000 0.444 606 H N -0.768 118.342 119.070 0.067 0.000 2.403 606 H HA 0.015 4.597 4.556 0.044 0.000 0.298 606 H C 1.801 177.191 175.328 0.102 0.000 1.059 606 H CA 1.598 57.693 56.048 0.077 0.000 1.363 606 H CB -0.077 29.727 29.762 0.069 0.000 1.410 606 H HN 0.116 nan 8.280 nan 0.000 0.528 607 V N 0.733 120.724 119.914 0.129 0.000 2.295 607 V HA -0.240 3.906 4.120 0.044 0.000 0.246 607 V C 2.392 178.558 176.094 0.120 0.000 1.049 607 V CA 2.253 64.621 62.300 0.115 0.000 1.024 607 V CB -0.516 31.397 31.823 0.150 0.000 0.648 607 V HN 0.557 nan 8.190 nan 0.000 0.447 608 E N -0.002 120.267 120.200 0.115 0.000 2.058 608 E HA -0.328 4.049 4.350 0.044 0.000 0.194 608 E C 2.325 178.983 176.600 0.097 0.000 0.997 608 E CA 1.847 58.318 56.400 0.118 0.000 0.801 608 E CB -0.189 29.572 29.700 0.101 0.000 0.746 608 E HN 0.714 nan 8.360 nan 0.000 0.450 609 Q N 0.288 120.122 119.800 0.057 0.000 2.061 609 Q HA -0.176 4.190 4.340 0.044 0.000 0.204 609 Q C 2.202 178.231 176.000 0.048 0.000 0.984 609 Q CA 2.131 57.958 55.803 0.039 0.000 0.846 609 Q CB -0.021 28.724 28.738 0.012 0.000 0.902 609 Q HN 0.263 nan 8.270 nan 0.000 0.421 610 V N 1.209 121.120 119.914 -0.005 0.000 2.295 610 V HA -0.270 3.876 4.120 0.044 0.000 0.246 610 V C 2.456 178.654 176.094 0.172 0.000 1.049 610 V CA 1.601 63.935 62.300 0.057 0.000 1.024 610 V CB -0.547 31.258 31.823 -0.030 0.000 0.648 610 V HN 0.401 nan 8.190 nan 0.000 0.447 611 L N -0.767 120.576 121.223 0.200 0.000 2.046 611 L HA -0.186 4.180 4.340 0.044 0.000 0.208 611 L C 2.425 179.406 176.870 0.185 0.000 1.077 611 L CA 1.469 56.462 54.840 0.255 0.000 0.747 611 L CB -0.481 41.768 42.059 0.316 0.000 0.896 611 L HN 0.313 nan 8.230 nan 0.000 0.432 612 L N -0.950 120.367 121.223 0.157 0.000 2.042 612 L HA -0.283 4.084 4.340 0.044 0.000 0.210 612 L C 2.674 179.622 176.870 0.129 0.000 1.076 612 L CA 1.363 56.278 54.840 0.125 0.000 0.749 612 L CB -0.693 41.431 42.059 0.108 0.000 0.893 612 L HN 0.355 nan 8.230 nan 0.000 0.432 613 H N -0.517 118.583 119.070 0.050 0.000 2.395 613 H HA -0.116 4.466 4.556 0.044 0.000 0.299 613 H C 2.296 177.641 175.328 0.029 0.000 1.070 613 H CA 1.285 57.349 56.048 0.025 0.000 1.356 613 H CB 0.157 29.932 29.762 0.022 0.000 1.401 613 H HN 0.159 nan 8.280 nan 0.000 0.524 614 Q N 0.384 120.174 119.800 -0.016 0.000 2.124 614 Q HA -0.186 4.180 4.340 0.044 0.000 0.202 614 Q C 2.333 178.298 176.000 -0.058 0.000 0.977 614 Q CA 1.872 57.692 55.803 0.029 0.000 0.850 614 Q CB -0.291 28.685 28.738 0.396 0.000 0.901 614 Q HN 0.882 nan 8.270 nan 0.000 0.429 615 Q N -0.731 119.039 119.800 -0.050 0.000 2.230 615 Q HA 0.064 4.431 4.340 0.044 0.000 0.202 615 Q C 1.869 177.787 176.000 -0.137 0.000 0.963 615 Q CA 1.137 56.871 55.803 -0.115 0.000 0.866 615 Q CB -0.256 28.482 28.738 0.001 0.000 0.931 615 Q HN 0.198 nan 8.270 nan 0.000 0.452 616 A N 1.372 124.118 122.820 -0.123 0.000 2.019 616 A HA -0.078 4.269 4.320 0.044 0.000 0.219 616 A C 2.045 179.482 177.584 -0.246 0.000 1.164 616 A CA 1.151 53.113 52.037 -0.126 0.000 0.644 616 A CB -0.442 18.530 19.000 -0.047 0.000 0.805 616 A HN 0.423 nan 8.150 nan 0.000 0.449 617 L N -3.066 117.892 121.223 -0.440 0.000 2.145 617 L HA 0.101 4.468 4.340 0.044 0.000 0.201 617 L C 1.462 177.874 176.870 -0.765 0.000 1.075 617 L CA 0.824 55.223 54.840 -0.736 0.000 0.773 617 L CB -0.138 41.181 42.059 -1.233 0.000 0.936 617 L HN 0.395 nan 8.230 nan 0.000 0.451 618 F N -0.540 119.298 119.950 -0.187 0.000 2.706 618 F HA 0.348 4.901 4.527 0.043 0.000 0.313 618 F C 1.447 176.960 175.800 -0.478 0.000 1.096 618 F CA -0.687 57.154 58.000 -0.265 0.000 1.219 618 F CB -0.580 38.308 39.000 -0.185 0.000 1.051 618 F HN -0.135 nan 8.300 nan 0.000 0.568 619 G N 0.247 108.862 108.800 -0.307 0.000 2.570 619 G HA2 0.072 4.059 3.960 0.044 0.000 0.276 619 G HA3 0.072 4.059 3.960 0.044 0.000 0.276 619 G C 1.108 175.939 174.900 -0.115 0.000 1.346 619 G CA -0.289 44.618 45.100 -0.322 0.000 1.034 619 G HN 0.153 nan 8.290 nan 0.000 0.512 620 K N -0.758 119.683 120.400 0.068 0.000 2.044 620 K HA -0.113 4.233 4.320 0.044 0.000 0.210 620 K C 1.838 178.429 176.600 -0.014 0.000 1.049 620 K CA 1.897 58.210 56.287 0.042 0.000 0.927 620 K CB -0.202 32.339 32.500 0.068 0.000 0.713 620 K HN 0.531 nan 8.250 nan 0.000 0.443 621 N N -0.177 118.512 118.700 -0.018 0.000 2.268 621 N HA 0.072 4.838 4.740 0.044 0.000 0.204 621 N C -0.154 175.324 175.510 -0.052 0.000 1.124 621 N CA -0.374 52.657 53.050 -0.031 0.000 0.838 621 N CB 0.653 39.126 38.487 -0.022 0.000 0.994 621 N HN 0.192 nan 8.380 nan 0.000 0.489 622 G N 0.819 109.572 108.800 -0.078 0.000 2.559 622 G HA2 -0.107 3.879 3.960 0.044 0.000 0.235 622 G HA3 -0.107 3.879 3.960 0.044 0.000 0.235 622 G C 0.860 175.692 174.900 -0.114 0.000 1.266 622 G CA -0.163 44.865 45.100 -0.121 0.000 0.847 622 G HN 0.081 nan 8.290 nan 0.000 0.583 623 K N 0.721 121.034 120.400 -0.144 0.000 2.107 623 K HA -0.136 4.210 4.320 0.044 0.000 0.211 623 K C 1.634 178.180 176.600 -0.090 0.000 1.049 623 K CA 1.992 58.208 56.287 -0.117 0.000 0.927 623 K CB 0.070 32.481 32.500 -0.148 0.000 0.714 623 K HN 0.450 nan 8.250 nan 0.000 0.452 624 N N -1.308 117.322 118.700 -0.116 0.000 2.204 624 N HA 0.061 4.827 4.740 0.044 0.000 0.219 624 N C -0.980 174.587 175.510 0.095 0.000 1.151 624 N CA -0.057 53.003 53.050 0.015 0.000 0.867 624 N CB 0.483 39.019 38.487 0.082 0.000 1.043 624 N HN 0.104 nan 8.380 nan 0.000 0.516 625 c N 1.564 120.174 118.600 0.016 0.000 2.369 625 c HA 0.586 5.183 4.570 0.044 0.000 0.322 625 c C -1.939 172.133 174.090 -0.030 0.000 1.258 625 c CA -1.612 54.711 56.329 -0.010 0.000 1.487 625 c CB 1.248 43.717 42.510 -0.069 0.000 2.165 625 c HN 0.147 nan 8.230 nan 0.000 0.483 626 P HA 0.235 nan 4.420 nan 0.000 0.266 626 P C 0.413 177.713 177.300 0.000 0.000 1.381 626 P CA 0.391 63.472 63.100 -0.031 0.000 0.940 626 P CB 0.247 31.925 31.700 -0.037 0.000 1.435 627 D N 0.388 120.801 120.400 0.022 0.000 2.144 627 D HA -0.085 4.582 4.640 0.044 0.000 0.200 627 D C 1.661 178.000 176.300 0.064 0.000 0.978 627 D CA 1.353 55.374 54.000 0.036 0.000 0.833 627 D CB 0.218 41.038 40.800 0.032 0.000 0.961 627 D HN 0.231 nan 8.370 nan 0.000 0.470 628 K N -1.906 118.562 120.400 0.114 0.000 2.353 628 K HA 0.191 4.537 4.320 0.044 0.000 0.206 628 K C -0.125 176.607 176.600 0.220 0.000 1.191 628 K CA -0.078 56.305 56.287 0.160 0.000 0.897 628 K CB 1.473 34.097 32.500 0.207 0.000 1.283 628 K HN 0.013 nan 8.250 nan 0.000 0.477 629 F N 0.541 120.520 119.950 0.050 0.000 2.635 629 F HA 0.298 4.852 4.527 0.045 0.000 0.314 629 F C -1.895 173.875 175.800 -0.051 0.000 1.119 629 F CA -1.133 56.817 58.000 -0.082 0.000 1.000 629 F CB 1.383 40.183 39.000 -0.333 0.000 1.278 629 F HN -0.102 nan 8.300 nan 0.000 0.446 630 c N 7.220 125.234 118.600 -0.977 0.000 2.301 630 c HA 0.369 4.965 4.570 0.044 0.000 0.323 630 c C 1.613 174.927 174.090 -1.294 0.000 1.265 630 c CA -0.702 55.140 56.329 -0.812 0.000 1.503 630 c CB 0.525 42.772 42.510 -0.439 0.000 2.195 630 c HN 1.046 nan 8.230 nan 0.000 0.477 631 L N 1.637 122.168 121.223 -1.154 0.000 2.042 631 L HA -0.075 4.291 4.340 0.044 0.000 0.210 631 L C 1.133 177.528 176.870 -0.791 0.000 1.076 631 L CA 1.956 56.098 54.840 -1.162 0.000 0.749 631 L CB -0.108 41.034 42.059 -1.528 0.000 0.893 631 L HN 0.676 nan 8.230 nan 0.000 0.432 632 F N -0.124 119.587 119.950 -0.400 0.000 2.713 632 F HA 0.255 4.809 4.527 0.045 0.000 0.294 632 F C 0.387 176.084 175.800 -0.171 0.000 1.152 632 F CA -0.237 57.616 58.000 -0.245 0.000 1.385 632 F CB -0.427 38.430 39.000 -0.238 0.000 0.981 632 F HN -0.155 nan 8.300 nan 0.000 0.514 633 K N -0.404 119.930 120.400 -0.111 0.000 2.371 633 K HA 0.577 4.923 4.320 0.044 0.000 0.251 633 K C 0.403 176.962 176.600 -0.069 0.000 0.934 633 K CA -0.246 55.990 56.287 -0.086 0.000 0.798 633 K CB 1.709 34.123 32.500 -0.143 0.000 1.204 633 K HN -0.044 nan 8.250 nan 0.000 0.427 634 S N 1.320 117.018 115.700 -0.004 0.000 2.927 634 S HA 0.042 4.538 4.470 0.044 0.000 0.246 634 S C -0.841 173.785 174.600 0.043 0.000 0.907 634 S CA -0.088 58.129 58.200 0.029 0.000 1.326 634 S CB -0.463 62.781 63.200 0.072 0.000 1.216 634 S HN 0.788 nan 8.310 nan 0.000 0.652 635 E N 0.615 120.831 120.200 0.027 0.000 2.266 635 E HA -0.241 4.136 4.350 0.044 0.000 0.209 635 E C 0.196 176.831 176.600 0.059 0.000 1.286 635 E CA 0.640 57.060 56.400 0.032 0.000 0.677 635 E CB -2.691 27.028 29.700 0.032 0.000 1.173 635 E HN 0.603 nan 8.360 nan 0.000 0.384 636 T N -0.442 114.146 114.554 0.056 0.000 6.387 636 T HA -0.289 4.088 4.350 0.044 0.000 0.290 636 T C 0.712 175.492 174.700 0.135 0.000 1.901 636 T CA 2.201 64.349 62.100 0.080 0.000 3.035 636 T CB -0.754 68.155 68.868 0.068 0.000 1.917 636 T HN 0.621 nan 8.240 nan 0.000 1.121 637 K N 0.346 120.825 120.400 0.131 0.000 2.367 637 K HA 0.276 4.622 4.320 0.044 0.000 0.194 637 K C 0.801 177.504 176.600 0.172 0.000 1.027 637 K CA 0.473 56.858 56.287 0.163 0.000 1.075 637 K CB 0.141 32.729 32.500 0.147 0.000 0.845 637 K HN 0.666 nan 8.250 nan 0.000 0.529 638 N N 1.452 120.245 118.700 0.154 0.000 2.714 638 N HA -0.188 4.579 4.740 0.044 0.000 0.253 638 N C -1.254 174.370 175.510 0.190 0.000 1.024 638 N CA 0.030 53.185 53.050 0.174 0.000 0.726 638 N CB -1.175 37.434 38.487 0.202 0.000 0.908 638 N HN 0.153 nan 8.380 nan 0.000 0.542 639 L N 0.967 122.290 121.223 0.168 0.000 2.281 639 L HA 0.308 4.675 4.340 0.044 0.000 0.285 639 L C 1.562 178.521 176.870 0.148 0.000 1.074 639 L CA -0.446 54.488 54.840 0.157 0.000 0.817 639 L CB 0.655 42.796 42.059 0.136 0.000 1.168 639 L HN 0.351 nan 8.230 nan 0.000 0.434 640 L N 1.504 122.790 121.223 0.104 0.000 3.417 640 L HA -0.339 4.027 4.340 0.044 0.000 0.368 640 L C -0.258 176.383 176.870 -0.383 0.000 0.810 640 L CA 1.478 56.274 54.840 -0.073 0.000 3.108 640 L CB -1.166 40.832 42.059 -0.102 0.000 0.687 640 L HN 0.401 nan 8.230 nan 0.000 0.756 641 F N -0.555 119.523 119.950 0.214 0.000 2.620 641 F HA 0.484 5.037 4.527 0.043 0.000 0.320 641 F C 0.604 176.485 175.800 0.136 0.000 1.069 641 F CA -0.989 57.132 58.000 0.202 0.000 0.953 641 F CB 0.704 39.849 39.000 0.240 0.000 1.322 641 F HN -0.152 nan 8.300 nan 0.000 0.479 642 N N 1.289 120.139 118.700 0.249 0.000 2.518 642 N HA 0.015 4.781 4.740 0.044 0.000 0.266 642 N C 0.332 175.884 175.510 0.069 0.000 1.196 642 N CA 0.168 53.274 53.050 0.095 0.000 0.947 642 N CB 0.836 39.280 38.487 -0.071 0.000 1.098 642 N HN 0.583 nan 8.380 nan 0.000 0.450 643 D N 0.509 120.941 120.400 0.052 0.000 2.263 643 D HA -0.140 4.526 4.640 0.044 0.000 0.208 643 D C 1.114 177.399 176.300 -0.025 0.000 0.971 643 D CA 1.044 55.065 54.000 0.036 0.000 0.867 643 D CB -0.065 40.754 40.800 0.031 0.000 0.929 643 D HN 0.609 nan 8.370 nan 0.000 0.492 644 N N 0.157 118.809 118.700 -0.081 0.000 2.370 644 N HA -0.067 4.700 4.740 0.044 0.000 0.198 644 N C -0.336 175.073 175.510 -0.168 0.000 1.156 644 N CA 0.081 53.060 53.050 -0.118 0.000 0.839 644 N CB -0.553 37.849 38.487 -0.142 0.000 0.989 644 N HN -0.225 nan 8.380 nan 0.000 0.468 645 T N 0.768 115.185 114.554 -0.228 0.000 2.834 645 T HA -0.000 4.376 4.350 0.044 0.000 0.298 645 T C 0.926 175.360 174.700 -0.443 0.000 0.966 645 T CA -0.221 61.623 62.100 -0.426 0.000 1.141 645 T CB 1.696 70.099 68.868 -0.774 0.000 0.905 645 T HN 0.294 nan 8.240 nan 0.000 0.535 646 E N 1.126 121.131 120.200 -0.326 0.000 2.102 646 E HA 0.021 4.397 4.350 0.044 0.000 0.190 646 E C 0.757 177.237 176.600 -0.199 0.000 0.971 646 E CA 0.532 56.816 56.400 -0.193 0.000 0.821 646 E CB 0.332 29.960 29.700 -0.120 0.000 0.777 646 E HN 0.869 nan 8.360 nan 0.000 0.460 647 c N -1.946 116.471 118.600 -0.305 0.000 3.295 647 c HA 0.582 5.178 4.570 0.044 0.000 0.341 647 c C -1.068 172.876 174.090 -0.245 0.000 1.418 647 c CA -1.398 54.813 56.329 -0.196 0.000 1.240 647 c CB 0.190 42.678 42.510 -0.035 0.000 1.562 647 c HN 0.113 nan 8.230 nan 0.000 0.457 648 L N 2.189 123.368 121.223 -0.074 0.000 2.289 648 L HA 0.686 5.053 4.340 0.044 0.000 0.285 648 L C 0.629 177.520 176.870 0.036 0.000 1.049 648 L CA -0.091 54.750 54.840 0.001 0.000 0.804 648 L CB 1.290 43.411 42.059 0.103 0.000 1.195 648 L HN 1.028 nan 8.230 nan 0.000 0.428 649 A N 3.894 126.739 122.820 0.042 0.000 2.340 649 A HA 0.590 4.936 4.320 0.044 0.000 0.331 649 A C -0.462 177.162 177.584 0.067 0.000 1.140 649 A CA -0.784 51.279 52.037 0.044 0.000 0.801 649 A CB 0.888 19.904 19.000 0.025 0.000 1.234 649 A HN 0.696 nan 8.150 nan 0.000 0.469 650 K N 1.198 121.633 120.400 0.059 0.000 2.319 650 K HA 0.279 4.625 4.320 0.044 0.000 0.265 650 K C 0.374 177.016 176.600 0.072 0.000 1.000 650 K CA -0.180 56.147 56.287 0.065 0.000 0.943 650 K CB 0.640 33.173 32.500 0.056 0.000 0.950 650 K HN 0.634 nan 8.250 nan 0.000 0.485 651 L N 0.981 122.253 121.223 0.080 0.000 2.187 651 L HA 0.143 4.509 4.340 0.044 0.000 0.197 651 L C 0.733 177.656 176.870 0.088 0.000 1.090 651 L CA 0.575 55.478 54.840 0.105 0.000 0.781 651 L CB -0.309 41.823 42.059 0.120 0.000 0.956 651 L HN 0.991 nan 8.230 nan 0.000 0.463 652 G N -0.800 108.044 108.800 0.073 0.000 3.402 652 G HA2 0.168 4.154 3.960 0.044 0.000 0.686 652 G HA3 0.168 4.154 3.960 0.044 0.000 0.686 652 G C 0.541 175.479 174.900 0.063 0.000 0.983 652 G CA -0.125 45.011 45.100 0.059 0.000 0.821 652 G HN 0.830 nan 8.290 nan 0.000 0.500 653 G N 2.209 111.041 108.800 0.054 0.000 2.213 653 G HA2 -0.066 3.921 3.960 0.044 0.000 0.226 653 G HA3 -0.066 3.921 3.960 0.044 0.000 0.226 653 G C 0.654 175.587 174.900 0.056 0.000 0.992 653 G CA 0.493 45.623 45.100 0.051 0.000 0.632 653 G HN 2.108 nan 8.290 nan 0.000 0.511 654 R N -0.573 119.965 120.500 0.063 0.000 2.992 654 R HA -0.130 4.237 4.340 0.044 0.000 0.263 654 R C -2.352 173.991 176.300 0.072 0.000 0.902 654 R CA 0.963 57.101 56.100 0.063 0.000 0.667 654 R CB -1.818 28.513 30.300 0.051 0.000 1.504 654 R HN 0.444 nan 8.270 nan 0.000 0.489 655 P HA -0.027 nan 4.420 nan 0.000 0.267 655 P C 0.598 177.960 177.300 0.104 0.000 1.200 655 P CA 0.429 63.602 63.100 0.121 0.000 0.772 655 P CB 0.586 32.413 31.700 0.212 0.000 0.855 656 T N -0.668 113.935 114.554 0.082 0.000 2.862 656 T HA 0.199 4.576 4.350 0.044 0.000 0.276 656 T C 1.108 175.880 174.700 0.119 0.000 0.974 656 T CA -0.257 61.891 62.100 0.080 0.000 0.966 656 T CB 0.242 69.113 68.868 0.006 0.000 1.072 656 T HN 0.468 nan 8.240 nan 0.000 0.538 657 Y N -0.252 120.098 120.300 0.084 0.000 2.274 657 Y HA 0.074 4.649 4.550 0.043 0.000 0.290 657 Y C 2.131 178.131 175.900 0.167 0.000 1.145 657 Y CA 1.260 59.437 58.100 0.128 0.000 1.203 657 Y CB -0.728 37.771 38.460 0.066 0.000 0.984 657 Y HN 0.728 nan 8.280 nan 0.000 0.533 658 E N 0.686 120.419 120.200 -0.779 0.000 2.072 658 E HA -0.175 4.202 4.350 0.044 0.000 0.191 658 E C 2.001 178.515 176.600 -0.143 0.000 0.985 658 E CA 1.415 57.502 56.400 -0.522 0.000 0.801 658 E CB -0.097 29.268 29.700 -0.557 0.000 0.750 658 E HN 0.699 nan 8.360 nan 0.000 0.452 659 E N -0.102 120.054 120.200 -0.073 0.000 2.106 659 E HA -0.192 4.184 4.350 0.044 0.000 0.192 659 E C 1.806 178.440 176.600 0.056 0.000 0.984 659 E CA 0.753 57.154 56.400 0.002 0.000 0.806 659 E CB -0.102 29.613 29.700 0.026 0.000 0.750 659 E HN 0.273 nan 8.360 nan 0.000 0.458 660 Y N 1.251 121.567 120.300 0.028 0.000 2.163 660 Y HA -0.172 4.405 4.550 0.045 0.000 0.288 660 Y C 1.869 177.830 175.900 0.102 0.000 1.136 660 Y CA 1.391 59.536 58.100 0.075 0.000 1.147 660 Y CB -0.053 38.476 38.460 0.115 0.000 0.987 660 Y HN -0.059 nan 8.280 nan 0.000 0.509 661 L N -0.321 120.985 121.223 0.138 0.000 2.156 661 L HA 0.127 4.493 4.340 0.044 0.000 0.208 661 L C 1.113 178.033 176.870 0.083 0.000 1.095 661 L CA 0.626 55.566 54.840 0.167 0.000 0.770 661 L CB -1.061 41.213 42.059 0.359 0.000 0.914 661 L HN 0.451 nan 8.230 nan 0.000 0.439 662 G N -0.502 108.315 108.800 0.029 0.000 2.719 662 G HA2 -0.225 3.761 3.960 0.044 0.000 0.686 662 G HA3 -0.225 3.761 3.960 0.044 0.000 0.686 662 G C 0.542 175.463 174.900 0.035 0.000 1.201 662 G CA -0.194 44.910 45.100 0.008 0.000 0.768 662 G HN 0.161 nan 8.290 nan 0.000 0.629 663 T N -1.305 113.256 114.554 0.011 0.000 2.821 663 T HA -0.012 4.364 4.350 0.044 0.000 0.267 663 T C 1.723 176.438 174.700 0.024 0.000 1.046 663 T CA 1.966 64.072 62.100 0.010 0.000 1.139 663 T CB -0.114 68.753 68.868 -0.002 0.000 0.871 663 T HN 0.671 nan 8.240 nan 0.000 0.454 664 E N 0.037 120.257 120.200 0.033 0.000 2.058 664 E HA -0.166 4.210 4.350 0.044 0.000 0.194 664 E C 1.954 178.610 176.600 0.093 0.000 0.997 664 E CA 1.451 57.878 56.400 0.045 0.000 0.801 664 E CB -0.268 29.452 29.700 0.034 0.000 0.746 664 E HN 0.601 nan 8.360 nan 0.000 0.450 665 Y N 1.014 121.293 120.300 -0.035 0.000 2.220 665 Y HA -0.155 4.423 4.550 0.046 0.000 0.291 665 Y C 2.155 178.042 175.900 -0.022 0.000 1.129 665 Y CA 0.696 58.775 58.100 -0.036 0.000 1.161 665 Y CB -0.442 37.995 38.460 -0.039 0.000 0.997 665 Y HN -0.197 nan 8.280 nan 0.000 0.522 666 V N 0.283 120.144 119.914 -0.088 0.000 2.392 666 V HA -0.349 3.798 4.120 0.044 0.000 0.249 666 V C 2.505 178.538 176.094 -0.102 0.000 1.059 666 V CA 2.633 64.876 62.300 -0.095 0.000 1.051 666 V CB -1.412 30.447 31.823 0.060 0.000 0.658 666 V HN 0.684 nan 8.190 nan 0.000 0.455 667 T N -1.672 112.851 114.554 -0.052 0.000 2.904 667 T HA -0.018 4.358 4.350 0.044 0.000 0.267 667 T C 1.928 176.581 174.700 -0.078 0.000 1.059 667 T CA 1.180 63.256 62.100 -0.040 0.000 1.137 667 T CB -0.321 68.541 68.868 -0.011 0.000 0.879 667 T HN 0.447 nan 8.240 nan 0.000 0.467 668 A N 1.853 124.618 122.820 -0.092 0.000 1.877 668 A HA 0.087 4.433 4.320 0.044 0.000 0.216 668 A C 2.352 179.826 177.584 -0.183 0.000 1.186 668 A CA 1.487 53.468 52.037 -0.093 0.000 0.620 668 A CB -0.869 18.124 19.000 -0.012 0.000 0.822 668 A HN 0.579 nan 8.150 nan 0.000 0.443 669 I N -0.216 120.137 120.570 -0.362 0.000 2.226 669 I HA -0.258 3.938 4.170 0.044 0.000 0.245 669 I C 2.979 178.885 176.117 -0.351 0.000 1.100 669 I CA 0.953 61.967 61.300 -0.476 0.000 1.374 669 I CB -0.409 37.024 38.000 -0.945 0.000 1.057 669 I HN 0.348 nan 8.210 nan 0.000 0.413 670 A N 1.166 123.824 122.820 -0.271 0.000 1.892 670 A HA -0.267 4.080 4.320 0.044 0.000 0.218 670 A C 2.135 179.692 177.584 -0.045 0.000 1.188 670 A CA 2.223 54.214 52.037 -0.077 0.000 0.631 670 A CB -0.845 18.163 19.000 0.014 0.000 0.822 670 A HN 0.461 nan 8.150 nan 0.000 0.447 671 N N -0.564 118.103 118.700 -0.056 0.000 2.166 671 N HA -0.128 4.638 4.740 0.044 0.000 0.186 671 N C 1.654 177.150 175.510 -0.022 0.000 1.019 671 N CA 1.574 54.607 53.050 -0.029 0.000 0.856 671 N CB -0.350 38.118 38.487 -0.031 0.000 0.993 671 N HN 0.452 nan 8.380 nan 0.000 0.426 672 L N 1.886 123.078 121.223 -0.053 0.000 2.109 672 L HA -0.023 4.344 4.340 0.044 0.000 0.207 672 L C 1.776 178.663 176.870 0.029 0.000 1.086 672 L CA 1.643 56.464 54.840 -0.031 0.000 0.760 672 L CB -0.272 41.728 42.059 -0.099 0.000 0.910 672 L HN -0.082 nan 8.230 nan 0.000 0.437 673 K N 0.064 120.465 120.400 0.002 0.000 2.362 673 K HA -0.167 4.179 4.320 0.044 0.000 0.200 673 K C 1.863 178.510 176.600 0.078 0.000 1.046 673 K CA 1.159 57.478 56.287 0.054 0.000 0.952 673 K CB -0.075 32.448 32.500 0.038 0.000 0.753 673 K HN 0.486 nan 8.250 nan 0.000 0.466 674 K N 0.266 120.701 120.400 0.058 0.000 2.362 674 K HA -0.084 4.262 4.320 0.044 0.000 0.200 674 K C 1.675 178.317 176.600 0.069 0.000 1.046 674 K CA 1.252 57.573 56.287 0.057 0.000 0.952 674 K CB -0.186 32.336 32.500 0.038 0.000 0.753 674 K HN -0.003 nan 8.250 nan 0.000 0.466 675 c N 1.062 119.724 118.600 0.104 0.000 2.464 675 c HA 0.086 4.683 4.570 0.044 0.000 0.278 675 c C 1.386 175.549 174.090 0.123 0.000 1.375 675 c CA 0.509 56.910 56.329 0.121 0.000 1.761 675 c CB -0.716 41.929 42.510 0.224 0.000 1.944 675 c HN 0.741 nan 8.230 nan 0.000 0.509 682 E N 1.380 121.567 120.200 -0.021 0.000 2.581 682 E HA 0.405 4.781 4.350 0.044 0.000 0.195 682 E C -0.293 176.303 176.600 -0.007 0.000 0.936 682 E CA 0.654 57.043 56.400 -0.019 0.000 1.387 682 E CB 1.389 31.080 29.700 -0.014 0.000 1.424 682 E HN 0.486 nan 8.360 nan 0.000 0.742 683 A N 1.111 123.928 122.820 -0.006 0.000 3.064 683 A HA 0.348 4.694 4.320 0.044 0.000 0.339 683 A C 1.058 178.634 177.584 -0.013 0.000 1.078 683 A CA -0.374 51.664 52.037 0.002 0.000 0.869 683 A CB -1.008 18.002 19.000 0.016 0.000 1.067 683 A HN 0.191 nan 8.150 nan 0.000 0.480 684 c N 0.378 118.958 118.600 -0.034 0.000 2.491 684 c HA 0.475 5.071 4.570 0.044 0.000 0.277 684 c C 1.508 175.575 174.090 -0.039 0.000 1.455 684 c CA 0.698 57.002 56.329 -0.042 0.000 1.758 684 c CB -2.047 40.426 42.510 -0.063 0.000 1.745 684 c HN 0.964 nan 8.230 nan 0.000 0.558 685 A N 0.000 122.799 122.820 -0.035 0.000 2.254 685 A HA 0.000 4.346 4.320 0.044 0.000 0.244 685 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 685 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 685 A HN 0.000 nan 8.150 nan 0.000 0.486