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 2qyk_1_B DATA FIRST_RESID 288 DATA SEQUENCE HMNIPRFGVK TDQEELLAQE LENLNKWGLN IFCVSDYAGG RSLTCIMYMI DATA SEQUENCE FQERDLLKKF RIPVDTMVTY MLTLEDHYHA DVAYHNSLHA ADVLQSTHVL DATA SEQUENCE LATPALDAVF TDLEILAALF AAAIHDVDHP GVSNQFLINT NSELALMYND DATA SEQUENCE ESVLENHHLA VGFKLLQEDN CDIFQNLSKR QRQSLRKMVI DMVLATDMSK DATA SEQUENCE HMTLLADLKT MVETKKVTSS GVLLLDNYSD RIQVLRNMVH CADLSNPTKP DATA SEQUENCE LELYRQWTDR IMAEFFQQGD RERERGMEIS PMCDKHTASV EKSQVGFIDY DATA SEQUENCE IVHPLWETWA DLVHPDAQEI LDTLEDNRDW YYSAI 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 288 H HA 0.000 nan 4.556 nan 0.000 0.296 288 H C 0.000 175.328 175.328 0.000 0.000 0.993 288 H CA 0.000 56.051 56.048 0.006 0.000 1.023 288 H CB 0.000 29.766 29.762 0.007 0.000 1.292 289 M N 1.157 120.909 119.600 0.253 0.000 2.528 289 M HA 0.386 4.866 4.480 -0.000 0.000 0.318 289 M C -0.089 176.249 176.300 0.063 0.000 1.195 289 M CA -0.669 54.723 55.300 0.154 0.000 1.000 289 M CB 1.750 34.399 32.600 0.080 0.000 1.615 289 M HN 0.051 nan 8.290 nan 0.000 0.469 290 N N 3.059 121.778 118.700 0.031 0.000 2.415 290 N HA 0.188 4.928 4.740 -0.000 0.000 0.246 290 N C -1.049 174.446 175.510 -0.025 0.000 1.078 290 N CA -0.380 52.671 53.050 0.002 0.000 0.942 290 N CB 0.566 39.050 38.487 -0.005 0.000 1.140 290 N HN 0.633 nan 8.380 nan 0.000 0.501 291 I N 5.122 125.673 120.570 -0.031 0.000 2.578 291 I HA 0.145 4.315 4.170 -0.000 0.000 0.286 291 I C -1.634 174.413 176.117 -0.117 0.000 1.126 291 I CA -1.729 59.520 61.300 -0.085 0.000 1.380 291 I CB -0.673 37.299 38.000 -0.047 0.000 1.408 291 I HN 0.260 nan 8.210 nan 0.000 0.532 292 P HA 0.136 nan 4.420 nan 0.000 0.269 292 P C 1.107 178.293 177.300 -0.191 0.000 1.217 292 P CA -0.395 62.617 63.100 -0.147 0.000 0.783 292 P CB 0.729 32.355 31.700 -0.123 0.000 0.898 293 R N 1.185 121.555 120.500 -0.216 0.000 2.112 293 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 293 R C 0.620 176.723 176.300 -0.328 0.000 1.137 293 R CA 1.851 57.734 56.100 -0.362 0.000 0.944 293 R CB -0.437 29.473 30.300 -0.649 0.000 0.857 293 R HN 0.404 nan 8.270 nan 0.000 0.435 294 F N -0.237 119.730 119.950 0.028 0.000 2.730 294 F HA 0.342 4.868 4.527 -0.000 0.000 0.295 294 F C 1.414 177.171 175.800 -0.071 0.000 1.143 294 F CA 0.281 58.334 58.000 0.089 0.000 1.367 294 F CB 0.741 39.786 39.000 0.076 0.000 0.970 294 F HN 0.424 nan 8.300 nan 0.000 0.514 295 G N 0.134 108.682 108.800 -0.419 0.000 2.284 295 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 295 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 295 G C 0.169 174.867 174.900 -0.336 0.000 0.997 295 G CA 0.388 44.961 45.100 -0.878 0.000 0.621 295 G HN 0.669 nan 8.290 nan 0.000 0.534 296 V N -3.126 116.714 119.914 -0.123 0.000 3.130 296 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 296 V C 0.081 176.167 176.094 -0.013 0.000 1.158 296 V CA -0.919 61.346 62.300 -0.058 0.000 1.029 296 V CB 1.863 33.677 31.823 -0.016 0.000 1.057 296 V HN 0.483 nan 8.190 nan 0.000 0.436 297 K N 1.007 121.399 120.400 -0.013 0.000 2.298 297 K HA 0.615 4.935 4.320 -0.000 0.000 0.280 297 K C -0.478 176.141 176.600 0.032 0.000 1.032 297 K CA 0.273 56.562 56.287 0.003 0.000 0.958 297 K CB 0.920 33.416 32.500 -0.007 0.000 0.978 297 K HN 1.151 nan 8.250 nan 0.000 0.472 298 T N 1.939 116.521 114.554 0.047 0.000 2.932 298 T HA 0.207 4.557 4.350 -0.000 0.000 0.318 298 T C -0.847 173.883 174.700 0.050 0.000 1.265 298 T CA -0.778 61.361 62.100 0.064 0.000 1.036 298 T CB 1.173 70.108 68.868 0.112 0.000 1.209 298 T HN 0.649 nan 8.240 nan 0.000 0.484 299 D N 2.386 122.811 120.400 0.042 0.000 2.398 299 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 299 D C 0.386 176.694 176.300 0.013 0.000 1.094 299 D CA 0.269 54.284 54.000 0.024 0.000 0.839 299 D CB 0.810 41.621 40.800 0.018 0.000 0.963 299 D HN 0.594 nan 8.370 nan 0.000 0.506 300 Q N 0.776 120.587 119.800 0.018 0.000 2.462 300 Q HA 0.132 4.472 4.340 -0.000 0.000 0.395 300 Q C 0.888 176.860 176.000 -0.047 0.000 0.911 300 Q CA -0.116 55.656 55.803 -0.052 0.000 1.112 300 Q CB 1.198 29.895 28.738 -0.069 0.000 1.350 300 Q HN 0.185 nan 8.270 nan 0.000 0.407 301 E N 1.223 121.443 120.200 0.033 0.000 2.085 301 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 301 E C 1.144 177.821 176.600 0.129 0.000 0.994 301 E CA 1.181 57.666 56.400 0.143 0.000 0.801 301 E CB 0.473 30.260 29.700 0.145 0.000 0.743 301 E HN 0.303 nan 8.360 nan 0.000 0.453 302 E N 0.455 120.668 120.200 0.022 0.000 2.107 302 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 302 E C 2.283 178.822 176.600 -0.101 0.000 0.982 302 E CA 0.520 56.920 56.400 -0.000 0.000 0.809 302 E CB -0.147 29.542 29.700 -0.018 0.000 0.756 302 E HN 0.400 nan 8.360 nan 0.000 0.459 303 L N 0.265 121.332 121.223 -0.260 0.000 2.093 303 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 303 L C 2.471 179.141 176.870 -0.334 0.000 1.085 303 L CA 0.511 55.053 54.840 -0.496 0.000 0.755 303 L CB -0.330 41.017 42.059 -1.186 0.000 0.904 303 L HN 0.145 nan 8.230 nan 0.000 0.435 304 L N 0.102 121.196 121.223 -0.214 0.000 2.056 304 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 304 L C 2.673 179.362 176.870 -0.303 0.000 1.078 304 L CA 1.925 56.718 54.840 -0.080 0.000 0.749 304 L CB -0.740 41.270 42.059 -0.081 0.000 0.901 304 L HN 0.133 nan 8.230 nan 0.000 0.433 305 A N -1.105 121.522 122.820 -0.323 0.000 1.917 305 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 305 A C 2.316 179.824 177.584 -0.128 0.000 1.182 305 A CA 2.133 53.996 52.037 -0.288 0.000 0.633 305 A CB -0.725 18.373 19.000 0.165 0.000 0.819 305 A HN 0.642 nan 8.150 nan 0.000 0.448 306 Q N -1.050 118.709 119.800 -0.069 0.000 2.050 306 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 306 Q C 2.021 178.012 176.000 -0.015 0.000 0.980 306 Q CA 1.546 57.334 55.803 -0.024 0.000 0.840 306 Q CB -0.085 28.640 28.738 -0.021 0.000 0.898 306 Q HN 0.619 nan 8.270 nan 0.000 0.424 307 E N 0.421 120.620 120.200 -0.002 0.000 2.077 307 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 307 E C 1.994 178.574 176.600 -0.033 0.000 0.989 307 E CA 0.826 57.236 56.400 0.017 0.000 0.800 307 E CB -0.181 29.563 29.700 0.074 0.000 0.746 307 E HN 0.432 nan 8.360 nan 0.000 0.452 308 L N 0.939 122.098 121.223 -0.108 0.000 2.450 308 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 308 L C 1.987 178.838 176.870 -0.031 0.000 1.149 308 L CA 0.624 55.397 54.840 -0.112 0.000 0.816 308 L CB -0.312 41.585 42.059 -0.271 0.000 0.932 308 L HN 0.089 nan 8.230 nan 0.000 0.449 309 E N 0.197 120.390 120.200 -0.012 0.000 2.338 309 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 309 E C 0.878 177.500 176.600 0.038 0.000 1.007 309 E CA 0.499 56.914 56.400 0.024 0.000 0.849 309 E CB 0.048 29.763 29.700 0.026 0.000 0.774 309 E HN 0.543 nan 8.360 nan 0.000 0.506 310 N N 0.668 119.388 118.700 0.033 0.000 2.251 310 N HA -0.002 4.738 4.740 -0.000 0.000 0.217 310 N C 1.368 176.918 175.510 0.066 0.000 1.124 310 N CA 0.003 53.083 53.050 0.049 0.000 0.843 310 N CB 0.518 39.029 38.487 0.040 0.000 1.024 310 N HN 0.107 nan 8.380 nan 0.000 0.501 311 L N 1.518 122.782 121.223 0.070 0.000 2.064 311 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 311 L C 0.902 177.896 176.870 0.206 0.000 1.077 311 L CA 1.822 56.725 54.840 0.105 0.000 0.766 311 L CB -0.291 41.825 42.059 0.095 0.000 0.890 311 L HN 0.118 nan 8.230 nan 0.000 0.435 312 N N -0.402 118.409 118.700 0.185 0.000 2.268 312 N HA 0.081 4.821 4.740 -0.000 0.000 0.204 312 N C -0.339 175.234 175.510 0.106 0.000 1.124 312 N CA 0.229 53.368 53.050 0.148 0.000 0.838 312 N CB 0.184 38.736 38.487 0.107 0.000 0.994 312 N HN 0.480 nan 8.380 nan 0.000 0.489 313 K N -0.714 119.763 120.400 0.128 0.000 2.203 313 K HA 0.182 4.502 4.320 -0.000 0.000 0.251 313 K C 0.203 176.929 176.600 0.210 0.000 0.944 313 K CA -0.820 55.558 56.287 0.151 0.000 0.829 313 K CB 1.978 34.545 32.500 0.112 0.000 1.125 313 K HN 0.023 nan 8.250 nan 0.000 0.430 314 W N 1.909 123.211 121.300 0.004 0.000 2.425 314 W HA -0.076 4.584 4.660 0.000 0.000 0.277 314 W C 1.099 177.621 176.519 0.006 0.000 1.231 314 W CA 1.550 58.893 57.345 -0.004 0.000 1.248 314 W CB 0.324 29.767 29.460 -0.029 0.000 1.117 314 W HN 0.920 nan 8.180 nan 0.000 0.568 315 G N 1.023 109.928 108.800 0.175 0.000 2.679 315 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.212 315 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.212 315 G C 0.717 175.636 174.900 0.033 0.000 1.137 315 G CA -0.337 44.815 45.100 0.086 0.000 0.787 315 G HN 0.024 nan 8.290 nan 0.000 0.534 316 L N 1.246 122.481 121.223 0.019 0.000 2.559 316 L HA 0.068 4.408 4.340 -0.000 0.000 0.282 316 L C -0.738 176.119 176.870 -0.021 0.000 1.232 316 L CA 0.573 55.413 54.840 -0.001 0.000 0.885 316 L CB 0.360 42.416 42.059 -0.007 0.000 1.131 316 L HN 0.038 nan 8.230 nan 0.000 0.498 317 N N 4.851 123.543 118.700 -0.013 0.000 2.609 317 N HA 0.055 4.795 4.740 -0.000 0.000 0.234 317 N C 0.802 176.278 175.510 -0.056 0.000 1.001 317 N CA -0.366 52.683 53.050 -0.001 0.000 0.926 317 N CB 0.615 39.112 38.487 0.017 0.000 1.130 317 N HN 0.715 nan 8.380 nan 0.000 0.510 318 I N 3.581 124.076 120.570 -0.126 0.000 2.454 318 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 318 I C 1.136 177.064 176.117 -0.314 0.000 1.156 318 I CA 1.190 62.352 61.300 -0.230 0.000 1.433 318 I CB -0.188 37.653 38.000 -0.265 0.000 1.082 318 I HN 0.423 nan 8.210 nan 0.000 0.432 319 F N -0.430 119.392 119.950 -0.212 0.000 2.134 319 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 319 F C 2.705 178.323 175.800 -0.303 0.000 1.097 319 F CA 1.468 59.303 58.000 -0.275 0.000 1.264 319 F CB -1.337 37.466 39.000 -0.328 0.000 1.001 319 F HN 0.120 nan 8.300 nan 0.000 0.479 320 C N -0.753 118.465 119.300 -0.137 0.000 2.440 320 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 320 C C 2.873 177.562 174.990 -0.501 0.000 1.295 320 C CA 0.553 59.322 59.018 -0.415 0.000 1.738 320 C CB -0.941 26.639 27.740 -0.266 0.000 1.987 320 C HN 0.294 nan 8.230 nan 0.000 0.492 321 V N 0.469 120.242 119.914 -0.235 0.000 2.287 321 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 321 V C 2.652 178.656 176.094 -0.150 0.000 1.053 321 V CA 2.457 64.669 62.300 -0.146 0.000 1.027 321 V CB -0.961 30.794 31.823 -0.113 0.000 0.646 321 V HN 0.651 nan 8.190 nan 0.000 0.447 322 S N -0.148 115.446 115.700 -0.177 0.000 2.353 322 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 322 S C 1.813 176.337 174.600 -0.127 0.000 1.035 322 S CA 2.041 60.158 58.200 -0.139 0.000 1.025 322 S CB -0.535 62.578 63.200 -0.145 0.000 0.902 322 S HN 0.675 nan 8.310 nan 0.000 0.440 323 D N -0.026 120.246 120.400 -0.213 0.000 2.149 323 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 323 D C 1.511 177.788 176.300 -0.038 0.000 0.990 323 D CA 1.369 55.256 54.000 -0.187 0.000 0.839 323 D CB -0.428 40.176 40.800 -0.327 0.000 0.948 323 D HN 0.684 nan 8.370 nan 0.000 0.460 324 Y N -0.057 120.226 120.300 -0.028 0.000 2.511 324 Y HA 0.249 4.799 4.550 -0.000 0.000 0.279 324 Y C 1.903 177.792 175.900 -0.018 0.000 1.157 324 Y CA -0.134 57.951 58.100 -0.025 0.000 1.300 324 Y CB 0.416 38.851 38.460 -0.042 0.000 1.052 324 Y HN -0.098 nan 8.280 nan 0.000 0.529 325 A N -0.139 122.736 122.820 0.091 0.000 2.535 325 A HA 0.475 4.795 4.320 -0.000 0.000 0.273 325 A C 1.673 179.274 177.584 0.029 0.000 1.267 325 A CA 0.408 52.478 52.037 0.055 0.000 0.940 325 A CB -0.630 18.379 19.000 0.016 0.000 1.101 325 A HN 0.452 nan 8.150 nan 0.000 0.521 326 G N -1.402 107.418 108.800 0.032 0.000 2.179 326 G HA2 0.086 4.046 3.960 -0.000 0.000 0.257 326 G HA3 0.086 4.046 3.960 -0.000 0.000 0.257 326 G C 1.518 176.413 174.900 -0.008 0.000 1.010 326 G CA 1.006 46.115 45.100 0.015 0.000 0.736 326 G HN 2.141 nan 8.290 nan 0.000 0.513 327 G N -1.351 107.434 108.800 -0.024 0.000 2.195 327 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 327 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 327 G C 0.553 175.424 174.900 -0.048 0.000 0.984 327 G CA 0.678 45.754 45.100 -0.040 0.000 0.633 327 G HN 1.034 nan 8.290 nan 0.000 0.525 328 R N 1.540 122.017 120.500 -0.038 0.000 4.390 328 R HA 0.337 4.677 4.340 -0.000 0.000 0.229 328 R C 2.011 178.278 176.300 -0.054 0.000 1.674 328 R CA 0.492 56.565 56.100 -0.044 0.000 1.526 328 R CB 0.143 30.424 30.300 -0.031 0.000 1.418 328 R HN 0.506 nan 8.270 nan 0.000 0.790 329 S N 0.235 115.885 115.700 -0.084 0.000 2.368 329 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 329 S C 1.803 176.341 174.600 -0.103 0.000 1.029 329 S CA 0.566 58.704 58.200 -0.102 0.000 0.988 329 S CB -0.052 63.060 63.200 -0.147 0.000 0.838 329 S HN 0.389 nan 8.310 nan 0.000 0.462 330 L N 2.253 123.400 121.223 -0.127 0.000 2.027 330 L HA 0.020 4.360 4.340 -0.000 0.000 0.206 330 L C 2.465 179.293 176.870 -0.069 0.000 1.074 330 L CA 2.168 56.929 54.840 -0.131 0.000 0.745 330 L CB -1.504 40.440 42.059 -0.192 0.000 0.898 330 L HN 0.318 nan 8.230 nan 0.000 0.433 331 T N -1.220 113.303 114.554 -0.052 0.000 2.708 331 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 331 T C 2.034 176.753 174.700 0.033 0.000 1.037 331 T CA 1.538 63.625 62.100 -0.021 0.000 1.146 331 T CB -0.921 67.926 68.868 -0.035 0.000 0.865 331 T HN 0.614 nan 8.240 nan 0.000 0.435 332 C N 1.018 120.334 119.300 0.026 0.000 2.418 332 C HA -0.096 4.364 4.460 -0.000 0.000 0.280 332 C C 2.546 177.604 174.990 0.114 0.000 1.223 332 C CA 0.612 59.680 59.018 0.084 0.000 1.736 332 C CB -1.342 26.424 27.740 0.043 0.000 2.056 332 C HN 0.509 nan 8.230 nan 0.000 0.459 333 I N 0.611 121.200 120.570 0.032 0.000 2.208 333 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 333 I C 2.528 178.666 176.117 0.035 0.000 1.097 333 I CA 2.038 63.345 61.300 0.012 0.000 1.363 333 I CB -0.492 37.483 38.000 -0.043 0.000 1.051 333 I HN 0.473 nan 8.210 nan 0.000 0.413 334 M N -1.621 118.003 119.600 0.040 0.000 2.175 334 M HA -0.264 4.215 4.480 -0.000 0.000 0.264 334 M C 2.294 178.654 176.300 0.101 0.000 1.063 334 M CA 1.695 57.029 55.300 0.057 0.000 1.119 334 M CB -0.339 32.244 32.600 -0.027 0.000 1.377 334 M HN 0.352 nan 8.290 nan 0.000 0.415 335 Y N 0.850 121.149 120.300 -0.001 0.000 2.128 335 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 335 Y C 2.029 177.994 175.900 0.110 0.000 1.154 335 Y CA 1.979 60.101 58.100 0.037 0.000 1.149 335 Y CB -0.208 38.276 38.460 0.040 0.000 0.976 335 Y HN 0.198 nan 8.280 nan 0.000 0.505 336 M N -0.104 119.557 119.600 0.101 0.000 2.117 336 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 336 M C 2.344 178.614 176.300 -0.049 0.000 1.065 336 M CA 1.493 56.805 55.300 0.019 0.000 1.114 336 M CB -1.292 31.371 32.600 0.105 0.000 1.361 336 M HN 0.388 nan 8.290 nan 0.000 0.408 337 I N -0.749 119.791 120.570 -0.050 0.000 2.179 337 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 337 I C 2.227 178.323 176.117 -0.035 0.000 1.088 337 I CA 1.295 62.484 61.300 -0.185 0.000 1.357 337 I CB -0.422 37.453 38.000 -0.209 0.000 1.051 337 I HN 0.058 nan 8.210 nan 0.000 0.409 338 F N 0.833 120.704 119.950 -0.131 0.000 2.186 338 F HA -0.200 4.327 4.527 0.000 0.000 0.299 338 F C 2.714 178.448 175.800 -0.110 0.000 1.090 338 F CA 1.201 59.155 58.000 -0.076 0.000 1.307 338 F CB -0.563 38.408 39.000 -0.048 0.000 1.019 338 F HN 0.092 nan 8.300 nan 0.000 0.489 339 Q N 0.047 119.814 119.800 -0.055 0.000 2.016 339 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 339 Q C 2.231 178.204 176.000 -0.044 0.000 0.978 339 Q CA 1.636 57.368 55.803 -0.118 0.000 0.833 339 Q CB -0.752 27.831 28.738 -0.258 0.000 0.895 339 Q HN 0.376 nan 8.270 nan 0.000 0.427 340 E N 1.198 121.379 120.200 -0.031 0.000 2.086 340 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 340 E C 1.480 178.096 176.600 0.027 0.000 1.012 340 E CA 1.564 57.973 56.400 0.016 0.000 0.812 340 E CB -0.042 29.680 29.700 0.036 0.000 0.743 340 E HN 0.174 nan 8.360 nan 0.000 0.453 341 R N -0.130 120.369 120.500 -0.000 0.000 2.320 341 R HA 0.057 4.396 4.340 -0.000 0.000 0.211 341 R C 0.111 176.397 176.300 -0.023 0.000 0.931 341 R CA 0.646 56.744 56.100 -0.003 0.000 1.071 341 R CB -0.003 30.275 30.300 -0.036 0.000 1.025 341 R HN 0.189 nan 8.270 nan 0.000 0.495 342 D N 0.031 120.421 120.400 -0.017 0.000 2.811 342 D HA -0.196 4.444 4.640 -0.000 0.000 0.231 342 D C 0.373 176.672 176.300 -0.001 0.000 1.157 342 D CA 0.435 54.430 54.000 -0.008 0.000 0.716 342 D CB -0.882 39.911 40.800 -0.011 0.000 1.077 342 D HN 0.273 nan 8.370 nan 0.000 0.428 343 L N -0.482 120.740 121.223 -0.001 0.000 2.217 343 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 343 L C 2.474 179.481 176.870 0.228 0.000 1.107 343 L CA 0.533 55.418 54.840 0.074 0.000 0.783 343 L CB -0.265 41.672 42.059 -0.203 0.000 0.919 343 L HN 0.322 nan 8.230 nan 0.000 0.442 344 L N -0.321 121.025 121.223 0.205 0.000 2.017 344 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 344 L C 2.565 179.515 176.870 0.133 0.000 1.073 344 L CA 1.556 56.516 54.840 0.201 0.000 0.745 344 L CB -0.511 41.635 42.059 0.143 0.000 0.894 344 L HN 0.227 nan 8.230 nan 0.000 0.432 345 K N 0.147 120.589 120.400 0.069 0.000 2.116 345 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 345 K C 2.139 178.723 176.600 -0.027 0.000 1.052 345 K CA 0.911 57.213 56.287 0.025 0.000 0.952 345 K CB -0.013 32.490 32.500 0.005 0.000 0.729 345 K HN 0.210 nan 8.250 nan 0.000 0.446 346 K N -0.025 120.323 120.400 -0.086 0.000 2.103 346 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 346 K C 1.046 177.357 176.600 -0.482 0.000 1.048 346 K CA 1.312 57.412 56.287 -0.311 0.000 0.930 346 K CB -0.002 32.241 32.500 -0.430 0.000 0.716 346 K HN 0.060 nan 8.250 nan 0.000 0.444 347 F N 0.280 120.261 119.950 0.051 0.000 2.654 347 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 347 F C -0.273 175.568 175.800 0.067 0.000 1.099 347 F CA -0.543 57.498 58.000 0.068 0.000 1.270 347 F CB 0.304 39.368 39.000 0.106 0.000 1.024 347 F HN -0.178 nan 8.300 nan 0.000 0.548 348 R N 0.985 121.577 120.500 0.154 0.000 3.264 348 R HA -0.194 4.146 4.340 -0.000 0.000 0.251 348 R C -0.660 175.718 176.300 0.129 0.000 0.971 348 R CA 0.320 56.489 56.100 0.114 0.000 0.658 348 R CB -2.353 28.000 30.300 0.088 0.000 1.095 348 R HN 0.313 nan 8.270 nan 0.000 0.443 349 I N 1.539 122.200 120.570 0.151 0.000 2.301 349 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 349 I C -1.747 174.422 176.117 0.086 0.000 1.046 349 I CA -2.275 59.093 61.300 0.113 0.000 1.282 349 I CB 0.922 39.003 38.000 0.135 0.000 1.409 349 I HN -0.194 nan 8.210 nan 0.000 0.484 350 P HA -0.066 nan 4.420 nan 0.000 0.263 350 P C 0.921 178.263 177.300 0.070 0.000 1.195 350 P CA 0.142 63.278 63.100 0.061 0.000 0.762 350 P CB 0.932 32.662 31.700 0.049 0.000 0.799 351 V N 3.865 123.833 119.914 0.089 0.000 2.469 351 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 351 V C 1.626 177.780 176.094 0.100 0.000 1.064 351 V CA 2.590 64.963 62.300 0.122 0.000 1.066 351 V CB -0.781 31.133 31.823 0.152 0.000 0.667 351 V HN 0.652 nan 8.190 nan 0.000 0.461 352 D N -1.980 118.463 120.400 0.072 0.000 2.183 352 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 352 D C 1.924 178.246 176.300 0.035 0.000 0.969 352 D CA 1.553 55.584 54.000 0.052 0.000 0.842 352 D CB -0.535 40.303 40.800 0.062 0.000 0.957 352 D HN 0.465 nan 8.370 nan 0.000 0.484 353 T N 0.836 115.412 114.554 0.036 0.000 2.777 353 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 353 T C 1.878 176.592 174.700 0.025 0.000 1.040 353 T CA 1.312 63.425 62.100 0.022 0.000 1.141 353 T CB -0.232 68.639 68.868 0.007 0.000 0.868 353 T HN 0.036 nan 8.240 nan 0.000 0.444 354 M N 1.337 120.948 119.600 0.018 0.000 2.065 354 M HA -0.065 4.415 4.480 -0.000 0.000 0.259 354 M C 2.127 178.451 176.300 0.041 0.000 1.069 354 M CA 1.514 56.813 55.300 -0.001 0.000 1.110 354 M CB -0.679 31.923 32.600 0.004 0.000 1.328 354 M HN 0.054 nan 8.290 nan 0.000 0.405 355 V N -0.395 119.549 119.914 0.050 0.000 2.407 355 V HA -0.273 3.846 4.120 -0.000 0.000 0.248 355 V C 2.220 178.312 176.094 -0.004 0.000 1.055 355 V CA 2.240 64.550 62.300 0.016 0.000 1.049 355 V CB -1.389 30.419 31.823 -0.024 0.000 0.662 355 V HN 0.573 nan 8.190 nan 0.000 0.455 356 T N -0.893 113.665 114.554 0.007 0.000 2.708 356 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 356 T C 1.754 176.450 174.700 -0.006 0.000 1.037 356 T CA 2.067 64.162 62.100 -0.009 0.000 1.146 356 T CB -0.372 68.490 68.868 -0.009 0.000 0.865 356 T HN 0.581 nan 8.240 nan 0.000 0.435 357 Y N 1.718 121.980 120.300 -0.063 0.000 2.145 357 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 357 Y C 2.329 178.196 175.900 -0.056 0.000 1.145 357 Y CA 1.383 59.442 58.100 -0.067 0.000 1.148 357 Y CB -0.445 37.953 38.460 -0.104 0.000 0.981 357 Y HN 0.116 nan 8.280 nan 0.000 0.507 358 M N -0.502 119.064 119.600 -0.057 0.000 2.108 358 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 358 M C 2.182 178.398 176.300 -0.140 0.000 1.066 358 M CA 1.770 57.005 55.300 -0.108 0.000 1.107 358 M CB -0.545 32.040 32.600 -0.025 0.000 1.356 358 M HN 0.334 nan 8.290 nan 0.000 0.406 359 L N -0.741 120.422 121.223 -0.101 0.000 2.093 359 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 359 L C 2.508 179.333 176.870 -0.075 0.000 1.085 359 L CA 1.222 56.018 54.840 -0.073 0.000 0.755 359 L CB -0.876 41.150 42.059 -0.055 0.000 0.904 359 L HN 0.322 nan 8.230 nan 0.000 0.435 360 T N 0.141 114.616 114.554 -0.131 0.000 2.737 360 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 360 T C 1.819 176.463 174.700 -0.093 0.000 1.038 360 T CA 1.356 63.396 62.100 -0.100 0.000 1.144 360 T CB -0.266 68.491 68.868 -0.186 0.000 0.866 360 T HN 0.131 nan 8.240 nan 0.000 0.434 361 L N 1.422 122.433 121.223 -0.353 0.000 1.989 361 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 361 L C 2.503 179.404 176.870 0.052 0.000 1.071 361 L CA 2.111 56.785 54.840 -0.277 0.000 0.749 361 L CB -0.623 41.175 42.059 -0.436 0.000 0.890 361 L HN 0.299 nan 8.230 nan 0.000 0.431 362 E N -0.921 119.303 120.200 0.040 0.000 2.118 362 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 362 E C 1.612 178.304 176.600 0.153 0.000 0.992 362 E CA 1.498 57.971 56.400 0.122 0.000 0.804 362 E CB -0.126 29.572 29.700 -0.004 0.000 0.741 362 E HN 0.537 nan 8.360 nan 0.000 0.458 363 D N -0.618 119.834 120.400 0.087 0.000 2.309 363 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 363 D C 0.835 177.125 176.300 -0.017 0.000 0.968 363 D CA 0.844 54.865 54.000 0.036 0.000 0.882 363 D CB -0.091 40.713 40.800 0.007 0.000 0.918 363 D HN 0.353 nan 8.370 nan 0.000 0.503 364 H N -1.818 117.263 119.070 0.017 0.000 2.539 364 H HA 0.148 4.704 4.556 -0.000 0.000 0.269 364 H C -0.412 174.922 175.328 0.010 0.000 0.980 364 H CA 0.002 56.044 56.048 -0.011 0.000 1.152 364 H CB -0.054 29.651 29.762 -0.095 0.000 1.407 364 H HN 0.091 nan 8.280 nan 0.000 0.564 365 Y N 0.634 121.008 120.300 0.124 0.000 2.323 365 Y HA 0.154 4.704 4.550 -0.000 0.000 0.331 365 Y C 0.466 176.491 175.900 0.210 0.000 1.092 365 Y CA -0.585 57.594 58.100 0.133 0.000 1.150 365 Y CB 0.577 39.052 38.460 0.025 0.000 1.200 365 Y HN 0.240 nan 8.280 nan 0.000 0.472 366 H N 2.421 121.575 119.070 0.140 0.000 2.878 366 H HA 0.209 4.765 4.556 -0.000 0.000 0.290 366 H C 0.470 175.845 175.328 0.078 0.000 1.065 366 H CA -0.061 56.036 56.048 0.082 0.000 1.477 366 H CB 1.250 31.058 29.762 0.078 0.000 1.484 366 H HN 0.963 nan 8.280 nan 0.000 0.504 367 A N 3.523 126.432 122.820 0.148 0.000 2.067 367 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 367 A C 1.862 179.492 177.584 0.077 0.000 1.158 367 A CA 1.302 53.389 52.037 0.083 0.000 0.661 367 A CB -0.113 18.910 19.000 0.037 0.000 0.801 367 A HN 0.864 nan 8.150 nan 0.000 0.452 368 D N -0.463 119.995 120.400 0.096 0.000 2.349 368 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 368 D C 0.099 176.455 176.300 0.094 0.000 1.029 368 D CA 0.220 54.267 54.000 0.079 0.000 0.879 368 D CB -0.290 40.550 40.800 0.066 0.000 0.906 368 D HN 0.154 nan 8.370 nan 0.000 0.528 369 V N 1.603 121.591 119.914 0.123 0.000 2.385 369 V HA 0.318 4.438 4.120 -0.000 0.000 0.269 369 V C 1.644 177.774 176.094 0.059 0.000 1.043 369 V CA -0.157 62.204 62.300 0.101 0.000 0.906 369 V CB 0.891 32.786 31.823 0.121 0.000 0.995 369 V HN 0.196 nan 8.190 nan 0.000 0.467 370 A N 4.464 127.308 122.820 0.041 0.000 1.917 370 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 370 A C 1.833 179.438 177.584 0.036 0.000 1.182 370 A CA 2.317 54.371 52.037 0.027 0.000 0.633 370 A CB -0.411 18.593 19.000 0.007 0.000 0.819 370 A HN 0.938 nan 8.150 nan 0.000 0.448 371 Y N -1.287 118.913 120.300 -0.167 0.000 2.472 371 Y HA 0.210 4.759 4.550 -0.000 0.000 0.288 371 Y C 0.946 176.619 175.900 -0.379 0.000 1.154 371 Y CA 0.530 58.457 58.100 -0.288 0.000 1.238 371 Y CB 0.161 38.294 38.460 -0.546 0.000 1.287 371 Y HN 0.375 nan 8.280 nan 0.000 0.524 372 H N 2.089 121.046 119.070 -0.188 0.000 3.268 372 H HA 0.168 4.724 4.556 -0.000 0.000 0.213 372 H C -0.732 174.557 175.328 -0.064 0.000 1.858 372 H CA -0.100 55.773 56.048 -0.291 0.000 1.386 372 H CB -1.019 28.392 29.762 -0.587 0.000 1.734 372 H HN 0.409 nan 8.280 nan 0.000 0.612 373 N N -1.742 116.952 118.700 -0.011 0.000 2.815 373 N HA 0.095 4.835 4.740 -0.000 0.000 0.315 373 N C 1.156 176.565 175.510 -0.168 0.000 1.320 373 N CA -0.384 52.708 53.050 0.070 0.000 0.846 373 N CB 0.477 38.983 38.487 0.030 0.000 1.344 373 N HN 0.057 nan 8.380 nan 0.000 0.593 374 S N -0.850 114.700 115.700 -0.250 0.000 2.419 374 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 374 S C 1.553 175.896 174.600 -0.428 0.000 1.019 374 S CA 0.721 58.565 58.200 -0.594 0.000 0.982 374 S CB -0.579 62.437 63.200 -0.308 0.000 0.789 374 S HN 0.500 nan 8.310 nan 0.000 0.490 375 L N 1.718 122.790 121.223 -0.252 0.000 2.046 375 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 375 L C 2.453 179.206 176.870 -0.195 0.000 1.077 375 L CA 2.364 57.085 54.840 -0.198 0.000 0.747 375 L CB -1.071 40.903 42.059 -0.141 0.000 0.896 375 L HN 0.557 nan 8.230 nan 0.000 0.432 376 H N -0.566 118.284 119.070 -0.366 0.000 2.353 376 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 376 H C 2.026 177.116 175.328 -0.397 0.000 1.090 376 H CA 1.734 57.449 56.048 -0.554 0.000 1.327 376 H CB -0.145 29.152 29.762 -0.775 0.000 1.383 376 H HN 0.393 nan 8.280 nan 0.000 0.508 377 A N 1.009 123.507 122.820 -0.536 0.000 1.877 377 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 377 A C 2.658 180.018 177.584 -0.373 0.000 1.186 377 A CA 1.813 53.561 52.037 -0.481 0.000 0.620 377 A CB -1.430 17.107 19.000 -0.772 0.000 0.822 377 A HN 0.638 nan 8.150 nan 0.000 0.443 378 A N -0.049 122.558 122.820 -0.355 0.000 1.908 378 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 378 A C 1.852 179.291 177.584 -0.241 0.000 1.181 378 A CA 2.278 54.167 52.037 -0.247 0.000 0.627 378 A CB -0.720 18.150 19.000 -0.217 0.000 0.818 378 A HN 0.565 nan 8.150 nan 0.000 0.445 379 D N -0.453 119.765 120.400 -0.302 0.000 2.084 379 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 379 D C 1.800 177.884 176.300 -0.360 0.000 0.990 379 D CA 1.698 55.507 54.000 -0.317 0.000 0.826 379 D CB -0.181 40.379 40.800 -0.400 0.000 0.971 379 D HN 0.136 nan 8.370 nan 0.000 0.453 380 V N 0.530 120.172 119.914 -0.453 0.000 2.407 380 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 380 V C 2.518 178.464 176.094 -0.247 0.000 1.055 380 V CA 1.523 63.583 62.300 -0.400 0.000 1.049 380 V CB -0.598 30.903 31.823 -0.537 0.000 0.662 380 V HN 0.299 nan 8.190 nan 0.000 0.455 381 L N 0.041 121.148 121.223 -0.192 0.000 2.017 381 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 381 L C 2.405 179.261 176.870 -0.023 0.000 1.073 381 L CA 2.064 56.854 54.840 -0.083 0.000 0.745 381 L CB -0.897 41.126 42.059 -0.060 0.000 0.894 381 L HN 0.284 nan 8.230 nan 0.000 0.432 382 Q N -0.567 119.197 119.800 -0.060 0.000 2.119 382 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 382 Q C 2.127 178.149 176.000 0.036 0.000 0.972 382 Q CA 1.888 57.697 55.803 0.011 0.000 0.847 382 Q CB 0.008 28.716 28.738 -0.049 0.000 0.903 382 Q HN 0.672 nan 8.270 nan 0.000 0.433 383 S N -0.021 115.617 115.700 -0.103 0.000 2.383 383 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 383 S C 1.951 176.623 174.600 0.121 0.000 1.026 383 S CA 1.531 59.660 58.200 -0.118 0.000 0.981 383 S CB -0.296 62.701 63.200 -0.339 0.000 0.818 383 S HN 0.445 nan 8.310 nan 0.000 0.472 384 T N 0.740 115.320 114.554 0.043 0.000 2.821 384 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 384 T C 1.723 176.498 174.700 0.125 0.000 1.046 384 T CA 1.662 63.793 62.100 0.052 0.000 1.139 384 T CB -0.416 68.446 68.868 -0.011 0.000 0.871 384 T HN 0.589 nan 8.240 nan 0.000 0.454 385 H N 1.055 120.156 119.070 0.052 0.000 2.352 385 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 385 H C 1.932 177.329 175.328 0.116 0.000 1.097 385 H CA 1.422 57.512 56.048 0.069 0.000 1.311 385 H CB -0.587 29.209 29.762 0.057 0.000 1.377 385 H HN 0.154 nan 8.280 nan 0.000 0.504 386 V N 0.618 120.555 119.914 0.037 0.000 2.323 386 V HA -0.202 3.917 4.120 -0.000 0.000 0.244 386 V C 2.762 178.926 176.094 0.117 0.000 1.041 386 V CA 1.681 64.013 62.300 0.053 0.000 1.025 386 V CB -0.654 31.380 31.823 0.353 0.000 0.656 386 V HN 0.391 nan 8.190 nan 0.000 0.451 387 L N -0.569 120.781 121.223 0.211 0.000 2.079 387 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 387 L C 2.393 179.393 176.870 0.217 0.000 1.081 387 L CA 1.451 56.416 54.840 0.208 0.000 0.752 387 L CB -0.574 41.564 42.059 0.131 0.000 0.896 387 L HN 0.310 nan 8.230 nan 0.000 0.433 388 L N -0.350 120.961 121.223 0.146 0.000 2.191 388 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 388 L C 2.376 179.340 176.870 0.156 0.000 1.103 388 L CA 0.880 55.818 54.840 0.165 0.000 0.769 388 L CB -0.479 41.642 42.059 0.104 0.000 0.908 388 L HN 0.237 nan 8.230 nan 0.000 0.438 389 A N -1.493 121.370 122.820 0.070 0.000 2.307 389 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 389 A C 1.067 178.685 177.584 0.056 0.000 1.228 389 A CA -0.021 52.040 52.037 0.040 0.000 0.857 389 A CB -0.412 18.561 19.000 -0.045 0.000 0.897 389 A HN 0.195 nan 8.150 nan 0.000 0.495 390 T N 1.416 116.031 114.554 0.101 0.000 2.908 390 T HA 0.185 4.535 4.350 -0.000 0.000 0.301 390 T C -1.266 173.460 174.700 0.043 0.000 1.019 390 T CA -0.899 61.250 62.100 0.082 0.000 1.152 390 T CB 0.658 69.617 68.868 0.150 0.000 0.966 390 T HN 0.136 nan 8.240 nan 0.000 0.540 391 P HA -0.154 nan 4.420 nan 0.000 0.216 391 P C 1.243 178.529 177.300 -0.024 0.000 1.154 391 P CA 1.423 64.518 63.100 -0.008 0.000 0.865 391 P CB 0.012 31.700 31.700 -0.019 0.000 0.789 392 A N -1.344 121.452 122.820 -0.039 0.000 2.131 392 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 392 A C 1.875 179.410 177.584 -0.082 0.000 1.158 392 A CA 1.280 53.276 52.037 -0.069 0.000 0.665 392 A CB -1.329 17.608 19.000 -0.105 0.000 0.795 392 A HN 0.200 nan 8.150 nan 0.000 0.460 393 L N -0.681 120.515 121.223 -0.045 0.000 2.728 393 L HA 0.145 4.485 4.340 -0.000 0.000 0.238 393 L C 0.143 176.976 176.870 -0.061 0.000 1.143 393 L CA -0.395 54.408 54.840 -0.062 0.000 0.937 393 L CB -0.133 41.976 42.059 0.084 0.000 1.225 393 L HN 0.272 nan 8.230 nan 0.000 0.507 394 D N 0.798 121.178 120.400 -0.034 0.000 2.493 394 D HA 0.196 4.836 4.640 -0.000 0.000 0.240 394 D C 1.248 177.517 176.300 -0.051 0.000 1.142 394 D CA 1.018 55.005 54.000 -0.020 0.000 0.872 394 D CB 0.774 41.566 40.800 -0.014 0.000 1.173 394 D HN 0.272 nan 8.370 nan 0.000 0.467 395 A N 2.146 124.949 122.820 -0.028 0.000 3.153 395 A HA -0.246 4.074 4.320 -0.000 0.000 0.265 395 A C 1.630 179.157 177.584 -0.094 0.000 1.212 395 A CA 1.210 53.225 52.037 -0.038 0.000 1.018 395 A CB -1.987 16.991 19.000 -0.036 0.000 1.130 395 A HN 0.453 nan 8.150 nan 0.000 0.873 396 V N -1.537 118.257 119.914 -0.200 0.000 2.346 396 V HA 0.072 4.192 4.120 -0.000 0.000 0.244 396 V C 1.222 177.062 176.094 -0.423 0.000 1.037 396 V CA 1.937 63.988 62.300 -0.415 0.000 1.029 396 V CB -0.414 30.954 31.823 -0.759 0.000 0.663 396 V HN 0.527 nan 8.190 nan 0.000 0.454 397 F N 0.773 120.748 119.950 0.042 0.000 2.399 397 F HA 0.473 5.000 4.527 -0.000 0.000 0.334 397 F C 0.985 176.822 175.800 0.062 0.000 1.097 397 F CA -1.049 56.986 58.000 0.060 0.000 1.076 397 F CB 0.606 39.648 39.000 0.071 0.000 1.162 397 F HN -0.014 nan 8.300 nan 0.000 0.495 398 T N -2.192 112.530 114.554 0.280 0.000 2.788 398 T HA 0.115 4.465 4.350 -0.000 0.000 0.287 398 T C 0.781 175.606 174.700 0.208 0.000 1.007 398 T CA -0.713 61.501 62.100 0.189 0.000 1.005 398 T CB 0.763 69.729 68.868 0.163 0.000 1.012 398 T HN 0.513 nan 8.240 nan 0.000 0.530 399 D N -0.113 120.398 120.400 0.186 0.000 2.178 399 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 399 D C 1.866 178.410 176.300 0.408 0.000 0.980 399 D CA 0.622 54.773 54.000 0.251 0.000 0.842 399 D CB -0.184 40.697 40.800 0.134 0.000 0.948 399 D HN 0.380 nan 8.370 nan 0.000 0.472 400 L N 1.331 122.781 121.223 0.379 0.000 2.093 400 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 400 L C 1.909 178.826 176.870 0.078 0.000 1.085 400 L CA 1.640 56.608 54.840 0.212 0.000 0.755 400 L CB -0.299 41.856 42.059 0.160 0.000 0.904 400 L HN -0.085 nan 8.230 nan 0.000 0.435 401 E N -0.565 119.710 120.200 0.125 0.000 2.150 401 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 401 E C 2.265 178.864 176.600 -0.002 0.000 0.985 401 E CA 1.381 57.826 56.400 0.076 0.000 0.814 401 E CB -0.134 29.663 29.700 0.161 0.000 0.752 401 E HN 0.542 nan 8.360 nan 0.000 0.466 402 I N 0.732 121.333 120.570 0.051 0.000 2.252 402 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 402 I C 2.419 178.542 176.117 0.010 0.000 1.102 402 I CA 0.464 61.776 61.300 0.021 0.000 1.385 402 I CB -0.097 37.952 38.000 0.081 0.000 1.064 402 I HN 0.137 nan 8.210 nan 0.000 0.414 403 L N 1.317 122.547 121.223 0.010 0.000 2.017 403 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 403 L C 2.584 179.500 176.870 0.077 0.000 1.073 403 L CA 2.188 57.008 54.840 -0.034 0.000 0.745 403 L CB -0.762 41.139 42.059 -0.265 0.000 0.894 403 L HN 0.185 nan 8.230 nan 0.000 0.432 404 A N -0.379 122.455 122.820 0.023 0.000 1.883 404 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 404 A C 2.466 180.137 177.584 0.145 0.000 1.186 404 A CA 2.114 54.201 52.037 0.084 0.000 0.624 404 A CB -1.311 17.708 19.000 0.032 0.000 0.822 404 A HN 0.607 nan 8.150 nan 0.000 0.444 405 A N -0.420 122.435 122.820 0.057 0.000 1.902 405 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 405 A C 2.183 179.813 177.584 0.077 0.000 1.181 405 A CA 1.542 53.595 52.037 0.025 0.000 0.623 405 A CB -0.599 18.357 19.000 -0.074 0.000 0.818 405 A HN 0.481 nan 8.150 nan 0.000 0.443 406 L N -2.314 118.986 121.223 0.129 0.000 2.093 406 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 406 L C 2.461 179.488 176.870 0.261 0.000 1.085 406 L CA 1.367 56.321 54.840 0.191 0.000 0.755 406 L CB -0.521 41.678 42.059 0.232 0.000 0.904 406 L HN 0.474 nan 8.230 nan 0.000 0.435 407 F N 0.952 121.010 119.950 0.180 0.000 2.102 407 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 407 F C 2.467 178.316 175.800 0.082 0.000 1.105 407 F CA 1.142 59.237 58.000 0.159 0.000 1.239 407 F CB -0.355 38.771 39.000 0.209 0.000 0.991 407 F HN -0.008 nan 8.300 nan 0.000 0.474 408 A N 0.520 123.406 122.820 0.111 0.000 1.883 408 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 408 A C 2.445 180.011 177.584 -0.031 0.000 1.186 408 A CA 2.216 54.259 52.037 0.009 0.000 0.624 408 A CB -1.657 17.390 19.000 0.079 0.000 0.822 408 A HN 0.517 nan 8.150 nan 0.000 0.444 409 A N -0.312 122.494 122.820 -0.024 0.000 1.902 409 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 409 A C 2.510 180.102 177.584 0.014 0.000 1.181 409 A CA 2.238 54.234 52.037 -0.069 0.000 0.623 409 A CB -1.035 17.914 19.000 -0.086 0.000 0.818 409 A HN 1.145 nan 8.150 nan 0.000 0.443 410 A N 0.219 123.018 122.820 -0.035 0.000 1.969 410 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 410 A C 2.027 179.593 177.584 -0.030 0.000 1.169 410 A CA 1.510 53.517 52.037 -0.051 0.000 0.635 410 A CB -0.651 18.313 19.000 -0.060 0.000 0.810 410 A HN 1.062 nan 8.150 nan 0.000 0.445 411 I N -3.561 116.909 120.570 -0.166 0.000 3.968 411 I HA 0.064 4.234 4.170 -0.000 0.000 0.328 411 I C 1.938 177.995 176.117 -0.101 0.000 1.290 411 I CA 0.701 61.895 61.300 -0.177 0.000 1.163 411 I CB -0.546 37.172 38.000 -0.470 0.000 1.024 411 I HN 0.463 nan 8.210 nan 0.000 0.413 412 H N 1.095 120.101 119.070 -0.106 0.000 2.496 412 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 412 H C 0.114 175.299 175.328 -0.238 0.000 1.107 412 H CA 1.845 57.847 56.048 -0.076 0.000 1.263 412 H CB -0.306 29.440 29.762 -0.027 0.000 1.369 412 H HN 0.437 nan 8.280 nan 0.000 0.541 413 D N 0.740 120.620 120.400 -0.868 0.000 2.582 413 D HA 0.114 4.754 4.640 -0.000 0.000 0.246 413 D C -0.066 175.698 176.300 -0.894 0.000 1.334 413 D CA -0.292 53.006 54.000 -1.169 0.000 0.805 413 D CB 0.799 41.287 40.800 -0.520 0.000 1.087 413 D HN 0.130 nan 8.370 nan 0.000 0.499 414 V N 1.592 121.007 119.914 -0.830 0.000 2.694 414 V HA -0.042 4.078 4.120 -0.000 0.000 0.306 414 V C 0.734 176.577 176.094 -0.419 0.000 1.054 414 V CA 0.967 62.588 62.300 -1.131 0.000 1.161 414 V CB 0.668 32.090 31.823 -0.669 0.000 0.916 414 V HN 0.380 nan 8.190 nan 0.000 0.490 415 D N 3.040 123.198 120.400 -0.404 0.000 2.981 415 D HA -0.221 4.419 4.640 -0.000 0.000 0.223 415 D C 0.145 176.392 176.300 -0.087 0.000 1.151 415 D CA 1.291 55.275 54.000 -0.026 0.000 0.827 415 D CB -1.553 39.349 40.800 0.170 0.000 1.101 415 D HN 0.909 nan 8.370 nan 0.000 0.426 416 H N 0.140 119.058 119.070 -0.254 0.000 2.929 416 H HA 0.138 4.694 4.556 -0.000 0.000 0.317 416 H C -1.453 173.619 175.328 -0.427 0.000 1.031 416 H CA -0.250 55.718 56.048 -0.132 0.000 1.466 416 H CB 1.296 30.992 29.762 -0.111 0.000 1.482 416 H HN 0.134 nan 8.280 nan 0.000 0.561 417 P HA 0.056 nan 4.420 nan 0.000 0.241 417 P C 0.653 178.010 177.300 0.094 0.000 1.191 417 P CA 1.237 64.304 63.100 -0.055 0.000 0.771 417 P CB 0.548 32.211 31.700 -0.062 0.000 0.929 418 G N -0.238 108.776 108.800 0.357 0.000 2.141 418 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.242 418 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.242 418 G C 0.030 175.010 174.900 0.133 0.000 0.982 418 G CA 0.086 45.327 45.100 0.234 0.000 0.662 418 G HN 0.569 nan 8.290 nan 0.000 0.527 419 V N -1.776 118.183 119.914 0.075 0.000 2.876 419 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 419 V C 0.603 176.716 176.094 0.032 0.000 1.085 419 V CA -0.160 62.092 62.300 -0.081 0.000 0.945 419 V CB 1.452 32.973 31.823 -0.502 0.000 1.017 419 V HN 1.441 nan 8.190 nan 0.000 0.428 420 S N 2.153 117.904 115.700 0.085 0.000 2.596 420 S HA 0.191 4.661 4.470 -0.000 0.000 0.260 420 S C 0.831 175.482 174.600 0.085 0.000 1.336 420 S CA 0.143 58.404 58.200 0.102 0.000 0.993 420 S CB 0.250 63.511 63.200 0.101 0.000 0.923 420 S HN 0.829 nan 8.310 nan 0.000 0.567 421 N N 0.679 119.412 118.700 0.055 0.000 2.120 421 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 421 N C 1.752 177.303 175.510 0.068 0.000 1.024 421 N CA 1.402 54.475 53.050 0.038 0.000 0.852 421 N CB -0.741 37.761 38.487 0.026 0.000 1.003 421 N HN 0.736 nan 8.380 nan 0.000 0.424 422 Q N 0.157 120.002 119.800 0.076 0.000 2.135 422 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 422 Q C 1.769 177.821 176.000 0.086 0.000 0.981 422 Q CA 1.126 56.968 55.803 0.064 0.000 0.856 422 Q CB -0.513 28.256 28.738 0.051 0.000 0.902 422 Q HN 0.384 nan 8.270 nan 0.000 0.425 423 F N -0.395 119.551 119.950 -0.007 0.000 2.113 423 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 423 F C 1.540 177.334 175.800 -0.011 0.000 1.103 423 F CA 1.190 59.188 58.000 -0.002 0.000 1.248 423 F CB -0.113 38.893 39.000 0.010 0.000 0.999 423 F HN 0.074 nan 8.300 nan 0.000 0.475 424 L N -0.199 121.173 121.223 0.249 0.000 2.083 424 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 424 L C 2.450 179.326 176.870 0.011 0.000 1.083 424 L CA 1.303 56.218 54.840 0.124 0.000 0.752 424 L CB -0.726 41.377 42.059 0.073 0.000 0.899 424 L HN 0.194 nan 8.230 nan 0.000 0.433 425 I N 0.031 120.605 120.570 0.006 0.000 2.142 425 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 425 I C 2.151 178.232 176.117 -0.060 0.000 1.078 425 I CA 1.175 62.465 61.300 -0.017 0.000 1.343 425 I CB -0.420 37.579 38.000 -0.002 0.000 1.046 425 I HN 0.330 nan 8.210 nan 0.000 0.405 426 N N 0.475 119.116 118.700 -0.099 0.000 2.289 426 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 426 N C 1.661 177.059 175.510 -0.187 0.000 1.016 426 N CA 1.871 54.834 53.050 -0.144 0.000 0.872 426 N CB -0.548 37.831 38.487 -0.180 0.000 0.973 426 N HN 0.478 nan 8.380 nan 0.000 0.433 427 T N -2.755 111.659 114.554 -0.234 0.000 3.144 427 T HA 0.100 4.450 4.350 -0.000 0.000 0.249 427 T C 0.543 175.179 174.700 -0.106 0.000 1.089 427 T CA -0.133 61.841 62.100 -0.210 0.000 0.989 427 T CB -0.296 68.406 68.868 -0.277 0.000 0.992 427 T HN 0.124 nan 8.240 nan 0.000 0.540 428 N N 1.089 119.740 118.700 -0.080 0.000 2.740 428 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 428 N C -0.149 175.337 175.510 -0.040 0.000 1.062 428 N CA 0.771 53.790 53.050 -0.051 0.000 0.704 428 N CB -1.824 36.634 38.487 -0.048 0.000 0.968 428 N HN 0.628 nan 8.380 nan 0.000 0.547 429 S N -0.532 115.148 115.700 -0.034 0.000 2.568 429 S HA 0.003 4.473 4.470 -0.000 0.000 0.282 429 S C 1.369 175.950 174.600 -0.031 0.000 1.338 429 S CA 0.482 58.669 58.200 -0.021 0.000 1.045 429 S CB 0.907 64.106 63.200 -0.002 0.000 0.873 429 S HN 0.427 nan 8.310 nan 0.000 0.516 430 E N 2.927 123.106 120.200 -0.036 0.000 2.130 430 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 430 E C 1.705 178.262 176.600 -0.072 0.000 0.998 430 E CA 1.449 57.819 56.400 -0.051 0.000 0.806 430 E CB -0.173 29.499 29.700 -0.046 0.000 0.738 430 E HN 0.830 nan 8.360 nan 0.000 0.459 431 L N 0.128 121.314 121.223 -0.061 0.000 2.046 431 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 431 L C 2.656 179.541 176.870 0.024 0.000 1.077 431 L CA 1.071 55.891 54.840 -0.033 0.000 0.747 431 L CB -0.447 41.584 42.059 -0.047 0.000 0.896 431 L HN 0.216 nan 8.230 nan 0.000 0.432 432 A N -0.026 122.803 122.820 0.015 0.000 1.930 432 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 432 A C 2.217 179.802 177.584 0.002 0.000 1.175 432 A CA 1.223 53.280 52.037 0.034 0.000 0.627 432 A CB -0.596 18.412 19.000 0.013 0.000 0.815 432 A HN 0.363 nan 8.150 nan 0.000 0.443 433 L N -1.356 119.844 121.223 -0.038 0.000 2.201 433 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 433 L C 2.745 179.554 176.870 -0.101 0.000 1.105 433 L CA 1.342 56.150 54.840 -0.055 0.000 0.775 433 L CB -0.365 41.661 42.059 -0.055 0.000 0.913 433 L HN 0.528 nan 8.230 nan 0.000 0.440 434 M N -0.996 118.491 119.600 -0.188 0.000 2.123 434 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 434 M C 1.117 177.148 176.300 -0.448 0.000 1.069 434 M CA 1.854 56.921 55.300 -0.389 0.000 1.133 434 M CB 0.127 32.351 32.600 -0.627 0.000 1.356 434 M HN 0.112 nan 8.290 nan 0.000 0.415 435 Y N 0.654 120.951 120.300 -0.005 0.000 2.571 435 Y HA 0.269 4.819 4.550 -0.000 0.000 0.275 435 Y C 0.211 176.110 175.900 -0.002 0.000 1.179 435 Y CA -0.774 57.326 58.100 0.000 0.000 1.242 435 Y CB -0.645 37.815 38.460 0.001 0.000 1.126 435 Y HN 0.317 nan 8.280 nan 0.000 0.524 436 N N 1.572 120.316 118.700 0.073 0.000 2.705 436 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 436 N C -0.523 175.023 175.510 0.059 0.000 1.008 436 N CA 1.428 54.507 53.050 0.049 0.000 0.742 436 N CB -1.005 37.508 38.487 0.042 0.000 0.906 436 N HN 0.518 nan 8.380 nan 0.000 0.541 437 D N -2.079 118.360 120.400 0.064 0.000 3.059 437 D HA -0.237 4.403 4.640 -0.000 0.000 0.222 437 D C 0.238 176.570 176.300 0.053 0.000 1.185 437 D CA 1.751 55.782 54.000 0.051 0.000 0.904 437 D CB -0.721 40.095 40.800 0.027 0.000 1.122 437 D HN 0.754 nan 8.370 nan 0.000 0.410 438 E N -0.021 120.222 120.200 0.072 0.000 2.134 438 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 438 E C -0.193 176.422 176.600 0.026 0.000 0.959 438 E CA -0.449 55.981 56.400 0.050 0.000 0.783 438 E CB 0.836 30.568 29.700 0.053 0.000 1.095 438 E HN 0.021 nan 8.360 nan 0.000 0.399 439 S N 2.618 118.321 115.700 0.005 0.000 3.491 439 S HA -0.183 4.287 4.470 -0.000 0.000 0.371 439 S C 1.240 175.786 174.600 -0.091 0.000 0.980 439 S CA 0.466 58.649 58.200 -0.028 0.000 1.204 439 S CB -1.650 61.530 63.200 -0.034 0.000 0.915 439 S HN 0.488 nan 8.310 nan 0.000 0.482 440 V N 0.574 120.461 119.914 -0.045 0.000 2.231 440 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 440 V C 2.269 178.261 176.094 -0.170 0.000 1.058 440 V CA 2.610 64.884 62.300 -0.042 0.000 1.022 440 V CB -0.540 31.299 31.823 0.027 0.000 0.640 440 V HN 0.686 nan 8.190 nan 0.000 0.445 441 L N -0.601 120.503 121.223 -0.198 0.000 2.046 441 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 441 L C 2.648 179.172 176.870 -0.577 0.000 1.077 441 L CA 1.550 56.144 54.840 -0.411 0.000 0.747 441 L CB -0.622 41.222 42.059 -0.359 0.000 0.896 441 L HN 0.324 nan 8.230 nan 0.000 0.432 442 E N 0.027 120.098 120.200 -0.216 0.000 2.085 442 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 442 E C 1.982 178.493 176.600 -0.148 0.000 0.994 442 E CA 1.009 57.388 56.400 -0.036 0.000 0.801 442 E CB -0.278 29.449 29.700 0.045 0.000 0.743 442 E HN 0.349 nan 8.360 nan 0.000 0.453 443 N N -0.173 118.330 118.700 -0.329 0.000 2.188 443 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 443 N C 1.752 177.015 175.510 -0.412 0.000 1.018 443 N CA 1.113 53.855 53.050 -0.513 0.000 0.858 443 N CB -0.218 37.545 38.487 -1.207 0.000 0.989 443 N HN 0.275 nan 8.380 nan 0.000 0.426 444 H N 0.744 119.527 119.070 -0.478 0.000 2.357 444 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 444 H C 1.763 177.003 175.328 -0.147 0.000 1.082 444 H CA 1.677 57.585 56.048 -0.232 0.000 1.342 444 H CB -0.068 29.543 29.762 -0.250 0.000 1.389 444 H HN 0.279 nan 8.280 nan 0.000 0.511 445 H N -0.080 118.895 119.070 -0.158 0.000 2.353 445 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 445 H C 2.590 177.829 175.328 -0.148 0.000 1.090 445 H CA 1.381 57.305 56.048 -0.206 0.000 1.327 445 H CB -0.459 29.229 29.762 -0.123 0.000 1.383 445 H HN 0.353 nan 8.280 nan 0.000 0.508 446 L N 0.167 121.428 121.223 0.063 0.000 2.017 446 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 446 L C 2.889 179.902 176.870 0.239 0.000 1.073 446 L CA 1.057 55.998 54.840 0.167 0.000 0.745 446 L CB -0.527 41.657 42.059 0.208 0.000 0.894 446 L HN 0.223 nan 8.230 nan 0.000 0.432 447 A N -0.447 122.448 122.820 0.125 0.000 1.883 447 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 447 A C 2.304 179.940 177.584 0.087 0.000 1.186 447 A CA 2.076 54.202 52.037 0.148 0.000 0.624 447 A CB -0.913 18.180 19.000 0.156 0.000 0.822 447 A HN 0.212 nan 8.150 nan 0.000 0.444 448 V N -0.170 119.691 119.914 -0.089 0.000 2.358 448 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 448 V C 2.826 178.882 176.094 -0.063 0.000 1.047 448 V CA 1.866 64.089 62.300 -0.129 0.000 1.035 448 V CB -1.479 30.173 31.823 -0.285 0.000 0.658 448 V HN 0.622 nan 8.190 nan 0.000 0.452 449 G N -0.620 108.142 108.800 -0.064 0.000 2.446 449 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 449 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 449 G C 1.458 176.435 174.900 0.128 0.000 1.168 449 G CA 0.915 45.975 45.100 -0.066 0.000 0.771 449 G HN 0.454 nan 8.290 nan 0.000 0.551 450 F N 0.859 120.961 119.950 0.255 0.000 2.206 450 F HA 0.147 4.674 4.527 -0.000 0.000 0.298 450 F C 2.491 178.401 175.800 0.184 0.000 1.090 450 F CA 1.271 59.434 58.000 0.272 0.000 1.323 450 F CB -0.096 39.022 39.000 0.196 0.000 1.028 450 F HN 0.049 nan 8.300 nan 0.000 0.492 451 K N 1.005 121.576 120.400 0.285 0.000 2.097 451 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 451 K C 1.750 178.427 176.600 0.128 0.000 1.049 451 K CA 1.335 57.723 56.287 0.168 0.000 0.933 451 K CB -0.625 31.934 32.500 0.098 0.000 0.717 451 K HN 0.271 nan 8.250 nan 0.000 0.442 452 L N 0.486 121.775 121.223 0.111 0.000 2.362 452 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 452 L C 1.901 178.920 176.870 0.247 0.000 1.134 452 L CA 0.467 55.345 54.840 0.063 0.000 0.807 452 L CB -0.329 41.647 42.059 -0.139 0.000 0.927 452 L HN 0.168 nan 8.230 nan 0.000 0.447 453 L N -0.736 120.684 121.223 0.328 0.000 2.191 453 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 453 L C 2.286 179.237 176.870 0.136 0.000 1.103 453 L CA 1.090 56.057 54.840 0.212 0.000 0.769 453 L CB -0.365 41.771 42.059 0.129 0.000 0.908 453 L HN 0.366 nan 8.230 nan 0.000 0.438 454 Q N -0.305 119.570 119.800 0.125 0.000 2.472 454 Q HA 0.005 4.345 4.340 -0.000 0.000 0.208 454 Q C 0.220 176.258 176.000 0.064 0.000 0.958 454 Q CA 0.180 56.034 55.803 0.084 0.000 0.932 454 Q CB 0.206 28.991 28.738 0.079 0.000 1.007 454 Q HN 0.537 nan 8.270 nan 0.000 0.508 455 E N 1.233 121.473 120.200 0.066 0.000 2.391 455 E HA -0.002 4.348 4.350 -0.000 0.000 0.255 455 E C -0.583 176.039 176.600 0.037 0.000 1.187 455 E CA -0.429 55.996 56.400 0.042 0.000 0.941 455 E CB 0.403 30.118 29.700 0.025 0.000 1.010 455 E HN -0.007 nan 8.360 nan 0.000 0.458 456 D N 1.468 121.881 120.400 0.021 0.000 2.554 456 D HA -0.155 4.485 4.640 -0.000 0.000 0.251 456 D C 0.237 176.540 176.300 0.006 0.000 1.213 456 D CA 1.129 55.135 54.000 0.010 0.000 0.900 456 D CB -0.379 40.418 40.800 -0.005 0.000 1.135 456 D HN 0.589 nan 8.370 nan 0.000 0.522 457 N N 2.753 121.461 118.700 0.013 0.000 2.740 457 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 457 N C -0.337 175.189 175.510 0.027 0.000 1.062 457 N CA 0.271 53.328 53.050 0.012 0.000 0.704 457 N CB -1.125 37.358 38.487 -0.008 0.000 0.968 457 N HN 0.423 nan 8.380 nan 0.000 0.547 458 C N -0.506 118.824 119.300 0.050 0.000 3.336 458 C HA 0.158 4.618 4.460 -0.000 0.000 0.291 458 C C 0.631 175.644 174.990 0.038 0.000 1.363 458 C CA -0.340 58.745 59.018 0.111 0.000 1.737 458 C CB -0.437 27.416 27.740 0.189 0.000 2.274 458 C HN 0.455 nan 8.230 nan 0.000 0.663 459 D N 2.123 122.513 120.400 -0.016 0.000 2.508 459 D HA 0.117 4.757 4.640 -0.000 0.000 0.224 459 D C 1.392 177.583 176.300 -0.181 0.000 1.171 459 D CA -0.131 53.816 54.000 -0.088 0.000 1.006 459 D CB -0.136 40.660 40.800 -0.007 0.000 1.073 459 D HN 0.599 nan 8.370 nan 0.000 0.513 460 I N -1.211 119.101 120.570 -0.431 0.000 2.756 460 I HA -0.087 4.083 4.170 -0.000 0.000 0.262 460 I C 0.535 176.398 176.117 -0.424 0.000 1.225 460 I CA 0.789 61.796 61.300 -0.489 0.000 1.472 460 I CB -0.319 37.222 38.000 -0.765 0.000 1.094 460 I HN 0.021 nan 8.210 nan 0.000 0.454 461 F N 2.215 122.063 119.950 -0.170 0.000 2.660 461 F HA 0.163 4.690 4.527 -0.000 0.000 0.302 461 F C 2.378 178.139 175.800 -0.065 0.000 1.103 461 F CA -0.415 57.498 58.000 -0.144 0.000 1.340 461 F CB -0.701 38.175 39.000 -0.208 0.000 1.048 461 F HN 0.235 nan 8.300 nan 0.000 0.551 462 Q N 0.062 119.916 119.800 0.089 0.000 2.152 462 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 462 Q C 0.776 176.824 176.000 0.081 0.000 0.985 462 Q CA 1.901 57.747 55.803 0.071 0.000 0.863 462 Q CB -0.521 28.242 28.738 0.041 0.000 0.904 462 Q HN 0.250 nan 8.270 nan 0.000 0.422 463 N N 0.107 118.868 118.700 0.101 0.000 2.322 463 N HA 0.157 4.897 4.740 -0.000 0.000 0.194 463 N C -0.523 175.065 175.510 0.130 0.000 1.126 463 N CA 0.056 53.169 53.050 0.105 0.000 0.845 463 N CB 0.266 38.816 38.487 0.106 0.000 0.976 463 N HN 0.140 nan 8.380 nan 0.000 0.475 464 L N 0.747 122.051 121.223 0.136 0.000 2.439 464 L HA 0.153 4.493 4.340 -0.000 0.000 0.261 464 L C 1.188 178.098 176.870 0.066 0.000 1.153 464 L CA -0.087 54.826 54.840 0.122 0.000 0.808 464 L CB 0.821 42.909 42.059 0.048 0.000 1.126 464 L HN 0.046 nan 8.230 nan 0.000 0.460 465 S N 1.374 117.107 115.700 0.054 0.000 2.634 465 S HA 0.190 4.660 4.470 -0.000 0.000 0.261 465 S C 1.082 175.681 174.600 -0.003 0.000 1.271 465 S CA -0.236 57.980 58.200 0.026 0.000 0.985 465 S CB 0.565 63.780 63.200 0.025 0.000 0.968 465 S HN 0.636 nan 8.310 nan 0.000 0.568 466 K N 0.634 121.028 120.400 -0.010 0.000 2.026 466 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 466 K C 2.348 178.921 176.600 -0.045 0.000 1.048 466 K CA 1.302 57.572 56.287 -0.027 0.000 0.929 466 K CB -0.242 32.245 32.500 -0.021 0.000 0.713 466 K HN 0.645 nan 8.250 nan 0.000 0.439 467 R N 0.248 120.726 120.500 -0.036 0.000 2.115 467 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 467 R C 2.472 178.735 176.300 -0.061 0.000 1.111 467 R CA 1.399 57.470 56.100 -0.048 0.000 0.976 467 R CB -0.147 30.132 30.300 -0.036 0.000 0.870 467 R HN 0.403 nan 8.270 nan 0.000 0.445 468 Q N 0.255 120.026 119.800 -0.048 0.000 2.079 468 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 468 Q C 2.146 178.057 176.000 -0.147 0.000 0.974 468 Q CA 1.172 56.937 55.803 -0.064 0.000 0.840 468 Q CB -0.027 28.706 28.738 -0.008 0.000 0.898 468 Q HN 0.289 nan 8.270 nan 0.000 0.430 469 R N 0.578 120.986 120.500 -0.154 0.000 2.081 469 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 469 R C 2.298 178.474 176.300 -0.207 0.000 1.131 469 R CA 1.530 57.493 56.100 -0.228 0.000 0.960 469 R CB -0.064 30.142 30.300 -0.157 0.000 0.856 469 R HN 0.361 nan 8.270 nan 0.000 0.436 470 Q N -0.479 119.233 119.800 -0.146 0.000 2.119 470 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 470 Q C 2.187 178.110 176.000 -0.129 0.000 0.972 470 Q CA 1.609 57.332 55.803 -0.133 0.000 0.847 470 Q CB -0.138 28.540 28.738 -0.100 0.000 0.903 470 Q HN 0.183 nan 8.270 nan 0.000 0.433 471 S N 0.796 116.421 115.700 -0.125 0.000 2.368 471 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 471 S C 1.853 176.394 174.600 -0.098 0.000 1.029 471 S CA 0.555 58.685 58.200 -0.117 0.000 0.988 471 S CB -0.222 62.911 63.200 -0.112 0.000 0.838 471 S HN 0.385 nan 8.310 nan 0.000 0.462 472 L N 2.393 123.526 121.223 -0.150 0.000 2.012 472 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 472 L C 2.487 179.317 176.870 -0.067 0.000 1.073 472 L CA 2.349 57.086 54.840 -0.171 0.000 0.748 472 L CB -1.496 40.314 42.059 -0.415 0.000 0.891 472 L HN 0.454 nan 8.230 nan 0.000 0.431 473 R N 0.242 120.674 120.500 -0.114 0.000 2.083 473 R HA -0.251 4.089 4.340 -0.000 0.000 0.237 473 R C 2.483 178.780 176.300 -0.004 0.000 1.137 473 R CA 2.149 58.192 56.100 -0.095 0.000 0.951 473 R CB -0.323 29.781 30.300 -0.326 0.000 0.851 473 R HN 0.406 nan 8.270 nan 0.000 0.434 474 K N 0.178 120.561 120.400 -0.028 0.000 2.032 474 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 474 K C 2.165 178.821 176.600 0.093 0.000 1.048 474 K CA 2.034 58.333 56.287 0.020 0.000 0.927 474 K CB -0.080 32.417 32.500 -0.005 0.000 0.712 474 K HN 0.259 nan 8.250 nan 0.000 0.441 475 M N 0.289 119.955 119.600 0.109 0.000 2.099 475 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 475 M C 2.211 178.599 176.300 0.146 0.000 1.067 475 M CA 1.202 56.593 55.300 0.150 0.000 1.124 475 M CB -0.157 32.530 32.600 0.145 0.000 1.353 475 M HN -0.017 nan 8.290 nan 0.000 0.410 476 V N 0.848 120.877 119.914 0.192 0.000 2.407 476 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 476 V C 2.221 178.465 176.094 0.250 0.000 1.055 476 V CA 1.679 64.138 62.300 0.264 0.000 1.049 476 V CB -0.580 31.524 31.823 0.470 0.000 0.662 476 V HN 0.416 nan 8.190 nan 0.000 0.455 477 I N 0.006 120.720 120.570 0.240 0.000 2.179 477 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 477 I C 2.307 178.497 176.117 0.121 0.000 1.088 477 I CA 1.700 63.109 61.300 0.182 0.000 1.357 477 I CB -0.471 37.597 38.000 0.114 0.000 1.051 477 I HN 0.301 nan 8.210 nan 0.000 0.409 478 D N 0.483 120.946 120.400 0.105 0.000 2.123 478 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 478 D C 2.285 178.622 176.300 0.061 0.000 0.992 478 D CA 1.468 55.512 54.000 0.074 0.000 0.833 478 D CB -0.168 40.677 40.800 0.076 0.000 0.954 478 D HN 0.295 nan 8.370 nan 0.000 0.455 479 M N -0.201 119.443 119.600 0.073 0.000 2.175 479 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 479 M C 2.168 178.508 176.300 0.067 0.000 1.063 479 M CA 0.776 56.108 55.300 0.053 0.000 1.119 479 M CB 0.102 32.730 32.600 0.047 0.000 1.377 479 M HN -0.092 nan 8.290 nan 0.000 0.415 480 V N 0.434 120.408 119.914 0.100 0.000 2.379 480 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 480 V C 2.194 178.358 176.094 0.116 0.000 1.044 480 V CA 1.323 63.700 62.300 0.128 0.000 1.036 480 V CB -0.588 31.323 31.823 0.147 0.000 0.664 480 V HN 0.459 nan 8.190 nan 0.000 0.453 481 L N 0.395 121.667 121.223 0.082 0.000 2.191 481 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 481 L C 2.474 179.367 176.870 0.038 0.000 1.103 481 L CA 1.274 56.146 54.840 0.054 0.000 0.769 481 L CB -0.608 41.472 42.059 0.035 0.000 0.908 481 L HN 0.375 nan 8.230 nan 0.000 0.438 482 A N -0.431 122.405 122.820 0.026 0.000 2.235 482 A HA -0.083 4.237 4.320 -0.000 0.000 0.208 482 A C 2.100 179.664 177.584 -0.033 0.000 1.172 482 A CA 1.336 53.355 52.037 -0.030 0.000 0.786 482 A CB -0.657 18.319 19.000 -0.040 0.000 0.804 482 A HN 0.491 nan 8.150 nan 0.000 0.479 483 T N -2.878 111.723 114.554 0.078 0.000 3.107 483 T HA 0.051 4.401 4.350 -0.000 0.000 0.249 483 T C 0.423 175.234 174.700 0.186 0.000 1.096 483 T CA 0.252 62.460 62.100 0.180 0.000 1.012 483 T CB -0.292 68.738 68.868 0.269 0.000 0.977 483 T HN 0.273 nan 8.240 nan 0.000 0.527 484 D N 1.667 122.135 120.400 0.113 0.000 2.363 484 D HA 0.055 4.695 4.640 -0.000 0.000 0.263 484 D C 1.239 177.604 176.300 0.109 0.000 1.258 484 D CA -0.338 53.726 54.000 0.107 0.000 0.907 484 D CB 0.701 41.537 40.800 0.061 0.000 1.107 484 D HN -0.035 nan 8.370 nan 0.000 0.495 485 M N 2.630 122.325 119.600 0.159 0.000 2.267 485 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 485 M C 2.051 178.446 176.300 0.159 0.000 1.063 485 M CA 0.941 56.356 55.300 0.191 0.000 1.090 485 M CB -1.371 31.343 32.600 0.190 0.000 1.392 485 M HN 0.533 nan 8.290 nan 0.000 0.422 486 S N -0.411 115.354 115.700 0.108 0.000 2.507 486 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 486 S C 1.503 176.149 174.600 0.075 0.000 0.988 486 S CA 0.672 58.925 58.200 0.087 0.000 0.944 486 S CB -0.159 63.077 63.200 0.060 0.000 0.762 486 S HN 0.346 nan 8.310 nan 0.000 0.526 487 K N 0.366 120.801 120.400 0.058 0.000 2.374 487 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 487 K C 1.386 177.976 176.600 -0.017 0.000 1.023 487 K CA 0.458 56.750 56.287 0.009 0.000 1.103 487 K CB -0.501 31.983 32.500 -0.026 0.000 0.848 487 K HN 0.634 nan 8.250 nan 0.000 0.528 488 H N 2.054 121.100 119.070 -0.039 0.000 2.265 488 H HA -0.066 4.490 4.556 -0.000 0.000 0.293 488 H C 1.978 177.321 175.328 0.025 0.000 1.089 488 H CA 2.413 58.452 56.048 -0.016 0.000 1.244 488 H CB 0.017 29.868 29.762 0.148 0.000 1.355 488 H HN 0.002 nan 8.280 nan 0.000 0.485 489 M N -0.594 118.954 119.600 -0.086 0.000 2.082 489 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 489 M C 2.259 178.479 176.300 -0.133 0.000 1.069 489 M CA 2.315 57.541 55.300 -0.124 0.000 1.102 489 M CB -0.235 32.387 32.600 0.036 0.000 1.336 489 M HN 0.386 nan 8.290 nan 0.000 0.404 490 T N 0.882 115.386 114.554 -0.082 0.000 2.821 490 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 490 T C 1.655 176.299 174.700 -0.093 0.000 1.046 490 T CA 0.989 63.049 62.100 -0.066 0.000 1.139 490 T CB -0.259 68.586 68.868 -0.038 0.000 0.871 490 T HN 0.199 nan 8.240 nan 0.000 0.454 491 L N 1.041 122.183 121.223 -0.135 0.000 2.017 491 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 491 L C 2.145 178.940 176.870 -0.125 0.000 1.073 491 L CA 1.468 56.226 54.840 -0.136 0.000 0.745 491 L CB -0.778 41.158 42.059 -0.205 0.000 0.894 491 L HN 0.175 nan 8.230 nan 0.000 0.432 492 L N -0.434 120.667 121.223 -0.203 0.000 2.056 492 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 492 L C 2.495 179.313 176.870 -0.087 0.000 1.078 492 L CA 1.990 56.738 54.840 -0.154 0.000 0.749 492 L CB -1.158 40.739 42.059 -0.269 0.000 0.901 492 L HN 0.259 nan 8.230 nan 0.000 0.433 493 A N -0.687 122.082 122.820 -0.086 0.000 1.908 493 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 493 A C 2.018 179.580 177.584 -0.038 0.000 1.181 493 A CA 1.978 53.987 52.037 -0.047 0.000 0.627 493 A CB -0.844 18.134 19.000 -0.037 0.000 0.818 493 A HN 0.543 nan 8.150 nan 0.000 0.445 494 D N -0.460 119.915 120.400 -0.043 0.000 2.097 494 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 494 D C 1.907 178.189 176.300 -0.030 0.000 0.989 494 D CA 1.447 55.427 54.000 -0.034 0.000 0.827 494 D CB -0.487 40.292 40.800 -0.035 0.000 0.966 494 D HN 0.353 nan 8.370 nan 0.000 0.456 495 L N 1.423 122.630 121.223 -0.027 0.000 1.989 495 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 495 L C 2.142 178.998 176.870 -0.024 0.000 1.071 495 L CA 1.907 56.739 54.840 -0.014 0.000 0.749 495 L CB -0.573 41.493 42.059 0.012 0.000 0.890 495 L HN -0.175 nan 8.230 nan 0.000 0.431 496 K N -0.781 119.605 120.400 -0.023 0.000 2.044 496 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 496 K C 1.901 178.485 176.600 -0.027 0.000 1.049 496 K CA 2.432 58.705 56.287 -0.023 0.000 0.927 496 K CB -0.901 31.589 32.500 -0.016 0.000 0.713 496 K HN 0.472 nan 8.250 nan 0.000 0.443 497 T N 1.106 115.645 114.554 -0.026 0.000 2.708 497 T HA -0.172 4.177 4.350 -0.000 0.000 0.266 497 T C 1.690 176.371 174.700 -0.031 0.000 1.037 497 T CA 1.672 63.757 62.100 -0.025 0.000 1.146 497 T CB -0.269 68.586 68.868 -0.022 0.000 0.865 497 T HN 0.355 nan 8.240 nan 0.000 0.435 498 M N 1.148 120.727 119.600 -0.034 0.000 2.159 498 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 498 M C 2.115 178.385 176.300 -0.051 0.000 1.063 498 M CA 1.552 56.828 55.300 -0.041 0.000 1.110 498 M CB -0.370 32.205 32.600 -0.042 0.000 1.374 498 M HN 0.098 nan 8.290 nan 0.000 0.411 499 V N 0.976 120.856 119.914 -0.056 0.000 2.490 499 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 499 V C 2.270 178.328 176.094 -0.060 0.000 1.061 499 V CA 1.704 63.962 62.300 -0.069 0.000 1.064 499 V CB -0.895 30.886 31.823 -0.070 0.000 0.670 499 V HN 0.478 nan 8.190 nan 0.000 0.461 500 E N 0.566 120.738 120.200 -0.047 0.000 2.268 500 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 500 E C 2.006 178.580 176.600 -0.043 0.000 0.995 500 E CA 1.644 58.019 56.400 -0.042 0.000 0.836 500 E CB -0.225 29.456 29.700 -0.033 0.000 0.763 500 E HN 0.807 nan 8.360 nan 0.000 0.491 501 T N -1.422 113.107 114.554 -0.043 0.000 3.228 501 T HA 0.166 4.516 4.350 -0.000 0.000 0.278 501 T C 0.504 175.175 174.700 -0.048 0.000 1.014 501 T CA -0.666 61.409 62.100 -0.041 0.000 0.904 501 T CB -0.099 68.749 68.868 -0.033 0.000 1.110 501 T HN 0.031 nan 8.240 nan 0.000 0.541 502 K N 1.459 121.825 120.400 -0.058 0.000 2.336 502 K HA 0.287 4.607 4.320 -0.000 0.000 0.262 502 K C -0.566 175.996 176.600 -0.063 0.000 0.992 502 K CA -0.310 55.937 56.287 -0.068 0.000 0.927 502 K CB 0.516 32.964 32.500 -0.086 0.000 0.956 502 K HN 0.161 nan 8.250 nan 0.000 0.495 503 K N 0.850 121.210 120.400 -0.066 0.000 2.375 503 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 503 K C -1.130 175.430 176.600 -0.066 0.000 0.942 503 K CA -1.144 55.108 56.287 -0.059 0.000 0.806 503 K CB 2.319 34.788 32.500 -0.051 0.000 1.227 503 K HN 0.589 nan 8.250 nan 0.000 0.430 504 V N -1.788 118.091 119.914 -0.058 0.000 2.876 504 V HA 0.550 4.670 4.120 -0.000 0.000 0.312 504 V C 0.102 176.166 176.094 -0.049 0.000 1.085 504 V CA -0.909 61.356 62.300 -0.058 0.000 0.945 504 V CB 1.441 33.231 31.823 -0.055 0.000 1.017 504 V HN 0.937 nan 8.190 nan 0.000 0.428 505 T N -0.034 114.490 114.554 -0.049 0.000 2.748 505 T HA 0.161 4.511 4.350 -0.000 0.000 0.304 505 T C 1.305 175.985 174.700 -0.033 0.000 1.041 505 T CA 0.639 62.714 62.100 -0.040 0.000 1.033 505 T CB 1.009 69.852 68.868 -0.041 0.000 0.995 505 T HN 1.342 nan 8.240 nan 0.000 0.536 506 S N -0.057 115.626 115.700 -0.028 0.000 2.528 506 S HA -0.095 4.375 4.470 -0.000 0.000 0.244 506 S C 1.781 176.368 174.600 -0.022 0.000 0.982 506 S CA 1.105 59.291 58.200 -0.023 0.000 0.953 506 S CB -1.014 62.174 63.200 -0.020 0.000 0.754 506 S HN 0.706 nan 8.310 nan 0.000 0.529 507 S N -0.722 114.963 115.700 -0.024 0.000 2.483 507 S HA 0.423 4.893 4.470 -0.000 0.000 0.221 507 S C 1.483 176.070 174.600 -0.022 0.000 1.030 507 S CA 0.425 58.611 58.200 -0.022 0.000 0.925 507 S CB 0.507 63.693 63.200 -0.024 0.000 0.795 507 S HN 0.803 nan 8.310 nan 0.000 0.511 508 G N 0.841 109.624 108.800 -0.028 0.000 2.205 508 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.180 508 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.180 508 G C -0.001 174.875 174.900 -0.039 0.000 1.004 508 G CA -0.258 44.826 45.100 -0.027 0.000 0.670 508 G HN 0.337 nan 8.290 nan 0.000 0.496 509 V N 2.620 122.505 119.914 -0.047 0.000 2.583 509 V HA 0.477 4.597 4.120 -0.000 0.000 0.287 509 V C 1.413 177.459 176.094 -0.079 0.000 1.051 509 V CA -0.562 61.700 62.300 -0.063 0.000 1.010 509 V CB 1.468 33.255 31.823 -0.061 0.000 0.988 509 V HN 0.343 nan 8.190 nan 0.000 0.478 510 L N 4.235 125.397 121.223 -0.103 0.000 2.483 510 L HA 0.130 4.470 4.340 -0.000 0.000 0.276 510 L C -0.197 176.600 176.870 -0.121 0.000 1.213 510 L CA 0.013 54.782 54.840 -0.118 0.000 0.843 510 L CB 0.231 42.199 42.059 -0.152 0.000 1.107 510 L HN 0.437 nan 8.230 nan 0.000 0.487 511 L N 4.502 125.661 121.223 -0.106 0.000 2.316 511 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 511 L C -0.645 176.166 176.870 -0.100 0.000 1.006 511 L CA 0.211 54.993 54.840 -0.097 0.000 0.836 511 L CB 0.922 42.939 42.059 -0.070 0.000 1.221 511 L HN 0.381 nan 8.230 nan 0.000 0.418 512 L N 4.991 126.142 121.223 -0.121 0.000 2.581 512 L HA 0.358 4.698 4.340 -0.000 0.000 0.241 512 L C 0.239 177.067 176.870 -0.070 0.000 1.265 512 L CA -0.420 54.358 54.840 -0.103 0.000 0.954 512 L CB 0.771 42.741 42.059 -0.148 0.000 1.269 512 L HN 0.476 nan 8.230 nan 0.000 0.475 513 D N 0.224 120.598 120.400 -0.043 0.000 2.178 513 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 513 D C 0.515 176.826 176.300 0.017 0.000 0.974 513 D CA 1.136 55.127 54.000 -0.016 0.000 0.841 513 D CB 0.162 40.953 40.800 -0.015 0.000 0.953 513 D HN 0.487 nan 8.370 nan 0.000 0.478 514 N N 0.069 118.780 118.700 0.018 0.000 2.499 514 N HA 0.019 4.759 4.740 -0.000 0.000 0.281 514 N C 0.373 175.931 175.510 0.080 0.000 1.098 514 N CA -0.474 52.607 53.050 0.052 0.000 0.979 514 N CB 1.212 39.716 38.487 0.030 0.000 1.121 514 N HN -0.048 nan 8.380 nan 0.000 0.466 515 Y N 2.573 122.890 120.300 0.028 0.000 2.207 515 Y HA -0.276 4.274 4.550 -0.000 0.000 0.287 515 Y C 2.459 178.390 175.900 0.052 0.000 1.156 515 Y CA 1.703 59.833 58.100 0.049 0.000 1.182 515 Y CB -0.406 38.078 38.460 0.041 0.000 0.979 515 Y HN 0.598 nan 8.280 nan 0.000 0.521 516 S N -0.019 115.629 115.700 -0.087 0.000 2.368 516 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 516 S C 1.789 176.283 174.600 -0.178 0.000 1.044 516 S CA 2.071 60.180 58.200 -0.152 0.000 1.062 516 S CB -0.564 62.623 63.200 -0.021 0.000 0.931 516 S HN 0.668 nan 8.310 nan 0.000 0.440 517 D N 0.405 120.746 120.400 -0.098 0.000 2.144 517 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 517 D C 2.319 178.588 176.300 -0.051 0.000 0.978 517 D CA 0.765 54.724 54.000 -0.068 0.000 0.833 517 D CB -0.320 40.452 40.800 -0.048 0.000 0.961 517 D HN 0.417 nan 8.370 nan 0.000 0.470 518 R N 0.109 120.579 120.500 -0.050 0.000 2.080 518 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 518 R C 2.313 178.642 176.300 0.048 0.000 1.137 518 R CA 0.776 56.943 56.100 0.111 0.000 0.943 518 R CB -0.387 30.026 30.300 0.188 0.000 0.846 518 R HN 0.133 nan 8.270 nan 0.000 0.431 519 I N 1.141 121.544 120.570 -0.278 0.000 2.394 519 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 519 I C 2.284 178.334 176.117 -0.112 0.000 1.136 519 I CA 1.472 62.617 61.300 -0.258 0.000 1.425 519 I CB -0.244 37.435 38.000 -0.536 0.000 1.079 519 I HN 0.170 nan 8.210 nan 0.000 0.425 520 Q N -0.361 119.377 119.800 -0.102 0.000 2.084 520 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 520 Q C 2.235 178.257 176.000 0.037 0.000 0.978 520 Q CA 2.161 57.942 55.803 -0.036 0.000 0.844 520 Q CB 0.003 28.716 28.738 -0.041 0.000 0.898 520 Q HN 0.446 nan 8.270 nan 0.000 0.426 521 V N 0.918 120.884 119.914 0.086 0.000 2.343 521 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 521 V C 2.261 178.490 176.094 0.225 0.000 1.051 521 V CA 1.461 63.883 62.300 0.204 0.000 1.036 521 V CB -0.457 31.524 31.823 0.264 0.000 0.654 521 V HN 0.390 nan 8.190 nan 0.000 0.451 522 L N -0.737 120.540 121.223 0.091 0.000 2.046 522 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 522 L C 2.792 179.658 176.870 -0.007 0.000 1.077 522 L CA 1.608 56.429 54.840 -0.032 0.000 0.747 522 L CB -0.613 41.366 42.059 -0.133 0.000 0.896 522 L HN 0.230 nan 8.230 nan 0.000 0.432 523 R N -0.023 120.481 120.500 0.008 0.000 2.083 523 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 523 R C 2.109 178.421 176.300 0.021 0.000 1.137 523 R CA 1.574 57.677 56.100 0.004 0.000 0.951 523 R CB -0.412 29.883 30.300 -0.008 0.000 0.851 523 R HN 0.466 nan 8.270 nan 0.000 0.434 524 N N 0.477 119.212 118.700 0.058 0.000 2.244 524 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 524 N C 1.789 177.234 175.510 -0.107 0.000 1.016 524 N CA 0.916 54.011 53.050 0.075 0.000 0.866 524 N CB -0.032 38.558 38.487 0.173 0.000 0.980 524 N HN 0.262 nan 8.380 nan 0.000 0.430 525 M N 0.825 120.354 119.600 -0.118 0.000 2.067 525 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 525 M C 1.840 177.948 176.300 -0.321 0.000 1.069 525 M CA 1.397 56.442 55.300 -0.425 0.000 1.117 525 M CB 0.037 32.559 32.600 -0.131 0.000 1.334 525 M HN -0.144 nan 8.290 nan 0.000 0.407 526 V N -0.209 119.609 119.914 -0.159 0.000 2.427 526 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 526 V C 2.341 178.363 176.094 -0.119 0.000 1.051 526 V CA 2.197 64.411 62.300 -0.144 0.000 1.048 526 V CB -1.248 30.516 31.823 -0.097 0.000 0.666 526 V HN 0.597 nan 8.190 nan 0.000 0.456 527 H N -0.320 118.645 119.070 -0.175 0.000 2.321 527 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 527 H C 2.262 177.476 175.328 -0.189 0.000 1.087 527 H CA 2.181 58.154 56.048 -0.123 0.000 1.319 527 H CB -0.647 29.072 29.762 -0.072 0.000 1.379 527 H HN 0.400 nan 8.280 nan 0.000 0.501 528 C N 0.454 119.485 119.300 -0.448 0.000 2.429 528 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 528 C C 3.121 177.980 174.990 -0.218 0.000 1.262 528 C CA 1.056 59.646 59.018 -0.713 0.000 1.733 528 C CB -1.356 25.548 27.740 -1.394 0.000 2.010 528 C HN 0.774 nan 8.230 nan 0.000 0.483 529 A N 0.184 122.897 122.820 -0.179 0.000 1.933 529 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 529 A C 1.867 179.377 177.584 -0.123 0.000 1.175 529 A CA 2.257 54.253 52.037 -0.068 0.000 0.628 529 A CB -0.642 18.273 19.000 -0.143 0.000 0.814 529 A HN 0.557 nan 8.150 nan 0.000 0.444 530 D N -0.448 119.865 120.400 -0.147 0.000 2.178 530 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 530 D C 0.915 177.248 176.300 0.056 0.000 0.974 530 D CA 0.809 54.780 54.000 -0.048 0.000 0.841 530 D CB -0.074 40.735 40.800 0.015 0.000 0.953 530 D HN 0.386 nan 8.370 nan 0.000 0.478 531 L N 0.515 121.735 121.223 -0.006 0.000 3.096 531 L HA 0.234 4.574 4.340 -0.000 0.000 0.247 531 L C 1.090 178.096 176.870 0.226 0.000 1.321 531 L CA -0.102 54.779 54.840 0.068 0.000 1.044 531 L CB 0.438 42.444 42.059 -0.089 0.000 1.434 531 L HN -0.019 nan 8.230 nan 0.000 0.533 532 S N -3.297 112.490 115.700 0.146 0.000 2.511 532 S HA 0.012 4.482 4.470 -0.000 0.000 0.214 532 S C 1.184 175.717 174.600 -0.112 0.000 0.997 532 S CA -0.229 58.061 58.200 0.151 0.000 0.908 532 S CB -0.130 63.170 63.200 0.167 0.000 0.803 532 S HN 0.505 nan 8.310 nan 0.000 0.504 533 N N 3.126 121.734 118.700 -0.154 0.000 2.037 533 N HA -0.092 4.648 4.740 -0.000 0.000 0.196 533 N C -1.320 174.007 175.510 -0.305 0.000 1.034 533 N CA 1.726 54.693 53.050 -0.139 0.000 0.861 533 N CB -0.987 37.488 38.487 -0.020 0.000 1.039 533 N HN 0.413 nan 8.380 nan 0.000 0.427 534 P HA -0.085 nan 4.420 nan 0.000 0.228 534 P C 1.009 177.949 177.300 -0.599 0.000 1.151 534 P CA 1.214 63.545 63.100 -1.282 0.000 0.770 534 P CB -0.067 31.194 31.700 -0.732 0.000 0.786 535 T N -5.408 108.915 114.554 -0.384 0.000 3.086 535 T HA 0.151 4.501 4.350 -0.000 0.000 0.250 535 T C 0.859 175.563 174.700 0.007 0.000 1.074 535 T CA -0.069 61.871 62.100 -0.266 0.000 0.988 535 T CB -0.196 68.358 68.868 -0.524 0.000 0.988 535 T HN -0.156 nan 8.240 nan 0.000 0.530 536 K N 2.033 122.421 120.400 -0.019 0.000 2.109 536 K HA 0.472 4.792 4.320 -0.000 0.000 0.243 536 K C -2.775 173.885 176.600 0.101 0.000 1.006 536 K CA -2.717 53.597 56.287 0.046 0.000 0.917 536 K CB 0.130 32.656 32.500 0.044 0.000 1.081 536 K HN 0.038 nan 8.250 nan 0.000 0.468 537 P HA -0.054 nan 4.420 nan 0.000 0.265 537 P C 0.927 178.270 177.300 0.072 0.000 1.187 537 P CA -0.082 63.056 63.100 0.064 0.000 0.766 537 P CB 0.402 32.122 31.700 0.033 0.000 0.820 538 L N 4.542 125.773 121.223 0.013 0.000 2.051 538 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 538 L C 2.091 178.857 176.870 -0.174 0.000 1.076 538 L CA 2.100 56.889 54.840 -0.085 0.000 0.758 538 L CB -1.142 40.721 42.059 -0.328 0.000 0.890 538 L HN 0.530 nan 8.230 nan 0.000 0.433 539 E N -1.079 119.013 120.200 -0.180 0.000 2.153 539 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 539 E C 2.112 178.583 176.600 -0.215 0.000 0.988 539 E CA 1.662 57.930 56.400 -0.221 0.000 0.811 539 E CB -0.609 28.976 29.700 -0.191 0.000 0.746 539 E HN 0.603 nan 8.360 nan 0.000 0.466 540 L N -0.275 120.893 121.223 -0.092 0.000 2.068 540 L HA -0.094 4.245 4.340 -0.000 0.000 0.204 540 L C 2.741 179.664 176.870 0.088 0.000 1.076 540 L CA 1.012 55.812 54.840 -0.066 0.000 0.753 540 L CB -0.710 41.438 42.059 0.148 0.000 0.910 540 L HN 0.155 nan 8.230 nan 0.000 0.439 541 Y N 1.921 122.305 120.300 0.141 0.000 2.114 541 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 541 Y C 2.666 178.707 175.900 0.236 0.000 1.165 541 Y CA 1.550 59.829 58.100 0.299 0.000 1.148 541 Y CB -0.540 38.060 38.460 0.234 0.000 0.972 541 Y HN 0.049 nan 8.280 nan 0.000 0.504 542 R N -0.201 120.282 120.500 -0.027 0.000 2.120 542 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 542 R C 2.316 178.566 176.300 -0.083 0.000 1.123 542 R CA 1.654 57.674 56.100 -0.133 0.000 0.975 542 R CB -0.294 29.824 30.300 -0.303 0.000 0.866 542 R HN 0.533 nan 8.270 nan 0.000 0.446 543 Q N -0.734 118.953 119.800 -0.188 0.000 2.083 543 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 543 Q C 1.757 177.722 176.000 -0.058 0.000 0.969 543 Q CA 1.344 56.961 55.803 -0.311 0.000 0.838 543 Q CB -0.082 28.153 28.738 -0.838 0.000 0.900 543 Q HN 0.464 nan 8.270 nan 0.000 0.436 544 W N 0.598 122.012 121.300 0.191 0.000 2.358 544 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 544 W C 2.419 179.027 176.519 0.149 0.000 1.208 544 W CA 1.056 58.576 57.345 0.293 0.000 1.274 544 W CB -0.185 29.504 29.460 0.382 0.000 1.138 544 W HN 0.098 nan 8.180 nan 0.000 0.515 545 T N -0.011 114.730 114.554 0.312 0.000 2.708 545 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 545 T C 1.032 175.721 174.700 -0.018 0.000 1.037 545 T CA 1.751 63.895 62.100 0.074 0.000 1.146 545 T CB -0.549 68.323 68.868 0.007 0.000 0.865 545 T HN 0.027 nan 8.240 nan 0.000 0.435 546 D N 0.839 121.248 120.400 0.015 0.000 2.149 546 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 546 D C 2.377 178.650 176.300 -0.045 0.000 0.990 546 D CA 0.910 54.897 54.000 -0.022 0.000 0.839 546 D CB -0.180 40.603 40.800 -0.028 0.000 0.948 546 D HN 0.361 nan 8.370 nan 0.000 0.460 547 R N -0.099 120.418 120.500 0.029 0.000 2.062 547 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 547 R C 2.331 178.561 176.300 -0.117 0.000 1.136 547 R CA 0.529 56.663 56.100 0.056 0.000 0.948 547 R CB -0.461 30.007 30.300 0.281 0.000 0.845 547 R HN 0.128 nan 8.270 nan 0.000 0.430 548 I N 1.007 121.396 120.570 -0.301 0.000 2.264 548 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 548 I C 1.965 177.466 176.117 -1.028 0.000 1.111 548 I CA 1.549 62.315 61.300 -0.889 0.000 1.382 548 I CB -0.053 37.197 38.000 -1.251 0.000 1.060 548 I HN 0.130 nan 8.210 nan 0.000 0.418 549 M N 0.234 119.422 119.600 -0.686 0.000 2.086 549 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 549 M C 2.489 178.334 176.300 -0.758 0.000 1.067 549 M CA 1.897 56.744 55.300 -0.755 0.000 1.116 549 M CB -1.944 30.337 32.600 -0.532 0.000 1.348 549 M HN 0.383 nan 8.290 nan 0.000 0.407 550 A N -0.308 122.295 122.820 -0.360 0.000 1.940 550 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 550 A C 2.185 179.707 177.584 -0.104 0.000 1.176 550 A CA 2.037 54.005 52.037 -0.116 0.000 0.631 550 A CB -0.778 18.204 19.000 -0.030 0.000 0.814 550 A HN 0.606 nan 8.150 nan 0.000 0.446 551 E N -1.280 118.796 120.200 -0.206 0.000 2.072 551 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 551 E C 1.635 178.229 176.600 -0.009 0.000 0.985 551 E CA 1.028 57.358 56.400 -0.116 0.000 0.801 551 E CB -0.185 29.411 29.700 -0.172 0.000 0.750 551 E HN 0.536 nan 8.360 nan 0.000 0.452 552 F N 0.120 119.943 119.950 -0.212 0.000 2.134 552 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 552 F C 2.054 177.841 175.800 -0.022 0.000 1.097 552 F CA 0.829 58.719 58.000 -0.182 0.000 1.264 552 F CB -0.920 37.882 39.000 -0.331 0.000 1.001 552 F HN 0.115 nan 8.300 nan 0.000 0.479 553 F N 0.285 120.326 119.950 0.153 0.000 2.216 553 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 553 F C 2.534 178.350 175.800 0.027 0.000 1.085 553 F CA 0.962 58.994 58.000 0.054 0.000 1.326 553 F CB -1.495 37.511 39.000 0.009 0.000 1.027 553 F HN 0.118 nan 8.300 nan 0.000 0.497 554 Q N 0.113 120.035 119.800 0.204 0.000 2.083 554 Q HA -0.225 4.115 4.340 -0.000 0.000 0.198 554 Q C 2.337 178.380 176.000 0.072 0.000 0.969 554 Q CA 1.421 57.290 55.803 0.110 0.000 0.838 554 Q CB -0.154 28.625 28.738 0.068 0.000 0.900 554 Q HN 0.512 nan 8.270 nan 0.000 0.436 555 Q N -0.644 119.193 119.800 0.062 0.000 2.050 555 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 555 Q C 1.917 177.969 176.000 0.087 0.000 0.980 555 Q CA 1.631 57.426 55.803 -0.014 0.000 0.840 555 Q CB -0.384 28.347 28.738 -0.012 0.000 0.898 555 Q HN 0.513 nan 8.270 nan 0.000 0.424 556 G N 0.781 109.662 108.800 0.135 0.000 2.446 556 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 556 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 556 G C 0.990 175.957 174.900 0.112 0.000 1.168 556 G CA 1.143 46.324 45.100 0.136 0.000 0.771 556 G HN 0.400 nan 8.290 nan 0.000 0.551 557 D N 0.456 120.913 120.400 0.095 0.000 2.123 557 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 557 D C 2.705 179.062 176.300 0.096 0.000 0.992 557 D CA 0.689 54.733 54.000 0.073 0.000 0.833 557 D CB -0.225 40.609 40.800 0.056 0.000 0.954 557 D HN 0.292 nan 8.370 nan 0.000 0.455 558 R N 0.593 121.160 120.500 0.112 0.000 2.075 558 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 558 R C 2.254 178.691 176.300 0.230 0.000 1.126 558 R CA 0.928 57.124 56.100 0.159 0.000 0.963 558 R CB -0.112 30.272 30.300 0.140 0.000 0.858 558 R HN 0.307 nan 8.270 nan 0.000 0.435 559 E N 0.161 120.521 120.200 0.266 0.000 2.110 559 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 559 E C 2.057 178.730 176.600 0.121 0.000 0.988 559 E CA 0.986 57.522 56.400 0.226 0.000 0.804 559 E CB -0.049 29.779 29.700 0.214 0.000 0.745 559 E HN 0.200 nan 8.360 nan 0.000 0.458 560 R N 1.307 121.872 120.500 0.108 0.000 2.073 560 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 560 R C 1.960 178.301 176.300 0.069 0.000 1.134 560 R CA 1.663 57.810 56.100 0.080 0.000 0.952 560 R CB 0.039 30.388 30.300 0.082 0.000 0.850 560 R HN 0.145 nan 8.270 nan 0.000 0.433 561 E N -0.191 120.056 120.200 0.078 0.000 2.118 561 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 561 E C 2.053 178.686 176.600 0.055 0.000 0.992 561 E CA 1.303 57.742 56.400 0.065 0.000 0.804 561 E CB -0.031 29.712 29.700 0.072 0.000 0.741 561 E HN 0.343 nan 8.360 nan 0.000 0.458 562 R N -0.612 119.926 120.500 0.064 0.000 2.275 562 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 562 R C 1.218 177.527 176.300 0.015 0.000 0.989 562 R CA 0.542 56.664 56.100 0.036 0.000 1.016 562 R CB 0.320 30.638 30.300 0.029 0.000 0.918 562 R HN 0.268 nan 8.270 nan 0.000 0.473 563 G N 0.851 109.666 108.800 0.025 0.000 2.143 563 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 563 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 563 G C 0.102 175.005 174.900 0.005 0.000 0.991 563 G CA 0.126 45.234 45.100 0.015 0.000 0.689 563 G HN 0.150 nan 8.290 nan 0.000 0.522 564 M N 0.044 119.648 119.600 0.007 0.000 2.283 564 M HA 0.428 4.908 4.480 -0.000 0.000 0.314 564 M C 0.677 176.986 176.300 0.015 0.000 1.153 564 M CA -0.404 54.891 55.300 -0.007 0.000 1.084 564 M CB 0.697 33.277 32.600 -0.033 0.000 1.468 564 M HN 0.161 nan 8.290 nan 0.000 0.474 565 E N 1.399 121.603 120.200 0.007 0.000 2.344 565 E HA 0.188 4.538 4.350 -0.000 0.000 0.270 565 E C -0.889 175.731 176.600 0.033 0.000 1.021 565 E CA -0.124 56.286 56.400 0.016 0.000 0.887 565 E CB 0.573 30.276 29.700 0.005 0.000 0.997 565 E HN 0.424 nan 8.360 nan 0.000 0.429 566 I N 3.116 123.711 120.570 0.040 0.000 2.517 566 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 566 I C 0.664 176.799 176.117 0.031 0.000 1.106 566 I CA 0.055 61.387 61.300 0.053 0.000 1.402 566 I CB 0.565 38.600 38.000 0.058 0.000 1.399 566 I HN 0.447 nan 8.210 nan 0.000 0.535 567 S N 7.705 123.424 115.700 0.032 0.000 2.572 567 S HA 0.067 4.537 4.470 -0.000 0.000 0.267 567 S C -2.109 172.448 174.600 -0.071 0.000 1.361 567 S CA -0.706 57.483 58.200 -0.019 0.000 1.009 567 S CB -0.033 63.153 63.200 -0.024 0.000 0.888 567 S HN 0.439 nan 8.310 nan 0.000 0.553 568 P HA 0.087 nan 4.420 nan 0.000 0.261 568 P C 0.243 177.397 177.300 -0.244 0.000 1.183 568 P CA 0.624 63.636 63.100 -0.147 0.000 0.761 568 P CB -0.024 31.583 31.700 -0.155 0.000 0.785 569 M N 0.081 119.609 119.600 -0.121 0.000 2.908 569 M HA -0.256 4.224 4.480 -0.000 0.000 0.191 569 M C 0.198 176.522 176.300 0.041 0.000 0.619 569 M CA 0.632 55.894 55.300 -0.064 0.000 0.709 569 M CB -2.743 29.737 32.600 -0.199 0.000 2.554 569 M HN 0.333 nan 8.290 nan 0.000 0.356 570 C N 0.209 119.531 119.300 0.037 0.000 2.791 570 C HA 0.159 4.619 4.460 -0.000 0.000 0.270 570 C C 1.027 176.198 174.990 0.302 0.000 1.257 570 C CA -0.222 58.916 59.018 0.199 0.000 1.699 570 C CB -0.588 27.194 27.740 0.071 0.000 1.904 570 C HN 0.441 nan 8.230 nan 0.000 0.603 571 D N 1.681 122.201 120.400 0.200 0.000 2.428 571 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 571 D C 1.254 177.467 176.300 -0.145 0.000 1.123 571 D CA -0.024 54.002 54.000 0.045 0.000 0.869 571 D CB 0.694 41.523 40.800 0.048 0.000 1.032 571 D HN 0.500 nan 8.370 nan 0.000 0.506 572 K N 2.886 122.921 120.400 -0.608 0.000 2.280 572 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 572 K C 0.703 176.919 176.600 -0.639 0.000 1.047 572 K CA 0.950 56.465 56.287 -1.286 0.000 0.942 572 K CB -0.068 31.584 32.500 -1.414 0.000 0.739 572 K HN 0.398 nan 8.250 nan 0.000 0.457 573 H N 0.958 119.886 119.070 -0.237 0.000 2.543 573 H HA 0.056 4.612 4.556 -0.000 0.000 0.269 573 H C 0.970 176.251 175.328 -0.078 0.000 1.005 573 H CA 1.411 57.379 56.048 -0.132 0.000 1.146 573 H CB 0.517 30.229 29.762 -0.085 0.000 1.353 573 H HN 0.656 nan 8.280 nan 0.000 0.595 574 T N -4.477 110.087 114.554 0.017 0.000 3.172 574 T HA 0.317 4.667 4.350 -0.000 0.000 0.261 574 T C 1.046 175.779 174.700 0.056 0.000 0.854 574 T CA 0.199 62.324 62.100 0.041 0.000 0.848 574 T CB -0.240 68.658 68.868 0.050 0.000 1.267 574 T HN 0.227 nan 8.240 nan 0.000 0.581 575 A N 1.605 124.474 122.820 0.081 0.000 2.561 575 A HA 0.547 4.867 4.320 -0.000 0.000 0.234 575 A C 0.520 178.200 177.584 0.161 0.000 1.055 575 A CA 0.384 52.530 52.037 0.182 0.000 0.756 575 A CB -0.006 19.264 19.000 0.449 0.000 0.986 575 A HN 0.596 nan 8.150 nan 0.000 0.505 576 S N 2.706 118.492 115.700 0.142 0.000 2.269 576 S HA 0.329 4.799 4.470 -0.000 0.000 0.194 576 S C 1.034 175.711 174.600 0.128 0.000 1.547 576 S CA -0.433 57.838 58.200 0.118 0.000 1.186 576 S CB -0.082 63.169 63.200 0.085 0.000 1.069 576 S HN 0.639 nan 8.310 nan 0.000 0.473 577 V N 4.295 124.302 119.914 0.154 0.000 2.277 577 V HA -0.242 3.877 4.120 -0.000 0.000 0.253 577 V C 2.319 178.480 176.094 0.112 0.000 1.067 577 V CA 2.419 64.794 62.300 0.125 0.000 1.047 577 V CB -0.697 31.216 31.823 0.151 0.000 0.649 577 V HN 0.682 nan 8.190 nan 0.000 0.447 578 E N -0.133 120.181 120.200 0.190 0.000 2.072 578 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 578 E C 2.221 178.932 176.600 0.184 0.000 0.985 578 E CA 1.113 57.689 56.400 0.294 0.000 0.801 578 E CB -0.289 29.571 29.700 0.267 0.000 0.750 578 E HN 0.586 nan 8.360 nan 0.000 0.452 579 K N 0.140 120.620 120.400 0.135 0.000 2.057 579 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 579 K C 2.313 178.996 176.600 0.138 0.000 1.050 579 K CA 1.288 57.656 56.287 0.136 0.000 0.935 579 K CB -0.124 32.439 32.500 0.105 0.000 0.715 579 K HN -0.051 nan 8.250 nan 0.000 0.439 580 S N 1.031 116.793 115.700 0.103 0.000 2.382 580 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 580 S C 1.883 176.556 174.600 0.120 0.000 1.027 580 S CA 1.064 59.320 58.200 0.093 0.000 0.991 580 S CB -0.100 63.132 63.200 0.052 0.000 0.823 580 S HN 0.253 nan 8.310 nan 0.000 0.469 581 Q N 0.623 120.448 119.800 0.042 0.000 2.167 581 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 581 Q C 2.386 178.498 176.000 0.186 0.000 0.970 581 Q CA 0.783 56.607 55.803 0.035 0.000 0.855 581 Q CB -0.715 27.709 28.738 -0.524 0.000 0.911 581 Q HN 0.419 nan 8.270 nan 0.000 0.438 582 V N 0.250 120.281 119.914 0.195 0.000 2.261 582 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 582 V C 2.287 178.529 176.094 0.246 0.000 1.047 582 V CA 2.081 64.530 62.300 0.248 0.000 1.015 582 V CB -1.146 30.855 31.823 0.296 0.000 0.642 582 V HN 0.435 nan 8.190 nan 0.000 0.446 583 G N -1.136 107.830 108.800 0.277 0.000 2.408 583 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 583 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 583 G C 1.536 176.694 174.900 0.431 0.000 1.150 583 G CA 0.835 46.159 45.100 0.374 0.000 0.776 583 G HN 0.436 nan 8.290 nan 0.000 0.542 584 F N 1.671 121.723 119.950 0.171 0.000 2.095 584 F HA -0.034 4.493 4.527 0.000 0.000 0.298 584 F C 2.441 178.334 175.800 0.155 0.000 1.104 584 F CA 1.013 59.095 58.000 0.137 0.000 1.232 584 F CB -0.385 38.668 39.000 0.088 0.000 0.987 584 F HN 0.115 nan 8.300 nan 0.000 0.475 585 I N -0.065 120.560 120.570 0.092 0.000 2.252 585 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 585 I C 2.059 178.202 176.117 0.044 0.000 1.102 585 I CA 1.427 62.718 61.300 -0.015 0.000 1.385 585 I CB -0.586 37.476 38.000 0.104 0.000 1.064 585 I HN 0.060 nan 8.210 nan 0.000 0.414 586 D N 0.264 120.703 120.400 0.065 0.000 2.117 586 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 586 D C 2.001 178.231 176.300 -0.117 0.000 0.987 586 D CA 1.761 55.723 54.000 -0.064 0.000 0.829 586 D CB -0.236 40.471 40.800 -0.156 0.000 0.961 586 D HN 0.384 nan 8.370 nan 0.000 0.460 587 Y N -0.386 119.954 120.300 0.066 0.000 2.490 587 Y HA 0.219 4.769 4.550 -0.000 0.000 0.285 587 Y C 2.132 178.077 175.900 0.075 0.000 1.117 587 Y CA 0.278 58.427 58.100 0.082 0.000 1.262 587 Y CB 0.452 38.971 38.460 0.098 0.000 1.043 587 Y HN -0.069 nan 8.280 nan 0.000 0.553 588 I N -2.590 118.043 120.570 0.106 0.000 3.623 588 I HA -0.068 4.102 4.170 -0.000 0.000 0.253 588 I C 1.732 177.765 176.117 -0.140 0.000 1.144 588 I CA 0.241 61.498 61.300 -0.072 0.000 1.461 588 I CB -0.237 37.589 38.000 -0.291 0.000 1.575 588 I HN -0.256 nan 8.210 nan 0.000 0.445 589 V N 1.235 120.950 119.914 -0.331 0.000 2.358 589 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 589 V C 2.449 178.607 176.094 0.106 0.000 1.047 589 V CA 2.077 64.278 62.300 -0.167 0.000 1.035 589 V CB -1.008 30.618 31.823 -0.328 0.000 0.658 589 V HN 0.486 nan 8.190 nan 0.000 0.452 590 H N 0.766 119.849 119.070 0.023 0.000 2.357 590 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 590 H C -0.035 175.357 175.328 0.107 0.000 1.082 590 H CA 1.928 58.025 56.048 0.083 0.000 1.342 590 H CB -0.795 28.985 29.762 0.030 0.000 1.389 590 H HN 0.326 nan 8.280 nan 0.000 0.511 591 P HA -0.148 nan 4.420 nan 0.000 0.216 591 P C 1.925 179.267 177.300 0.068 0.000 1.153 591 P CA 0.830 64.001 63.100 0.118 0.000 0.848 591 P CB -0.139 31.652 31.700 0.151 0.000 0.787 592 L N -1.393 119.882 121.223 0.087 0.000 1.970 592 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 592 L C 2.061 178.880 176.870 -0.085 0.000 1.071 592 L CA 1.883 56.728 54.840 0.008 0.000 0.751 592 L CB -1.582 40.459 42.059 -0.030 0.000 0.889 592 L HN -0.032 nan 8.230 nan 0.000 0.432 593 W N 0.303 121.573 121.300 -0.051 0.000 2.402 593 W HA -0.130 4.530 4.660 -0.000 0.000 0.286 593 W C 2.682 179.170 176.519 -0.052 0.000 1.221 593 W CA 1.451 58.768 57.345 -0.046 0.000 1.257 593 W CB -0.169 29.220 29.460 -0.119 0.000 1.120 593 W HN 0.345 nan 8.180 nan 0.000 0.551 594 E N -0.352 119.852 120.200 0.006 0.000 2.110 594 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 594 E C 1.794 178.417 176.600 0.039 0.000 0.988 594 E CA 1.910 58.278 56.400 -0.052 0.000 0.804 594 E CB -0.109 29.500 29.700 -0.153 0.000 0.745 594 E HN 0.101 nan 8.360 nan 0.000 0.458 595 T N 0.583 115.164 114.554 0.045 0.000 2.812 595 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 595 T C 1.209 175.943 174.700 0.057 0.000 1.042 595 T CA 0.968 63.091 62.100 0.038 0.000 1.140 595 T CB -0.395 68.490 68.868 0.028 0.000 0.870 595 T HN 0.431 nan 8.240 nan 0.000 0.445 596 W N 2.211 123.455 121.300 -0.094 0.000 2.358 596 W HA -0.092 4.568 4.660 0.000 0.000 0.303 596 W C 2.450 178.959 176.519 -0.017 0.000 1.208 596 W CA 1.181 58.464 57.345 -0.103 0.000 1.274 596 W CB -0.509 28.798 29.460 -0.255 0.000 1.138 596 W HN 0.296 nan 8.180 nan 0.000 0.515 597 A N 0.470 123.409 122.820 0.198 0.000 1.940 597 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 597 A C 1.832 179.428 177.584 0.021 0.000 1.176 597 A CA 2.280 54.387 52.037 0.117 0.000 0.631 597 A CB -1.216 17.869 19.000 0.141 0.000 0.814 597 A HN 0.342 nan 8.150 nan 0.000 0.446 598 D N -0.381 120.022 120.400 0.006 0.000 2.117 598 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 598 D C 1.866 178.114 176.300 -0.086 0.000 0.982 598 D CA 1.379 55.371 54.000 -0.012 0.000 0.828 598 D CB -0.282 40.501 40.800 -0.028 0.000 0.967 598 D HN 0.278 nan 8.370 nan 0.000 0.464 599 L N 0.820 121.926 121.223 -0.196 0.000 2.012 599 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 599 L C 2.092 178.770 176.870 -0.320 0.000 1.073 599 L CA 1.974 56.631 54.840 -0.304 0.000 0.748 599 L CB -0.526 41.230 42.059 -0.505 0.000 0.891 599 L HN 0.119 nan 8.230 nan 0.000 0.431 600 V N -2.923 116.754 119.914 -0.395 0.000 3.444 600 V HA 0.165 4.285 4.120 -0.000 0.000 0.308 600 V C 1.076 177.101 176.094 -0.115 0.000 1.371 600 V CA -0.548 61.582 62.300 -0.284 0.000 1.141 600 V CB -1.614 29.988 31.823 -0.368 0.000 1.037 600 V HN 0.473 nan 8.190 nan 0.000 0.433 601 H N 4.223 123.206 119.070 -0.145 0.000 3.173 601 H HA 0.049 4.605 4.556 -0.000 0.000 0.311 601 H C -1.724 173.561 175.328 -0.071 0.000 0.972 601 H CA 0.318 56.315 56.048 -0.086 0.000 1.384 601 H CB 1.631 31.350 29.762 -0.072 0.000 1.349 601 H HN 0.370 nan 8.280 nan 0.000 0.582 602 P HA 0.087 nan 4.420 nan 0.000 0.269 602 P C 0.276 177.392 177.300 -0.305 0.000 1.478 602 P CA -0.232 62.416 63.100 -0.752 0.000 1.045 602 P CB 0.472 31.673 31.700 -0.832 0.000 1.512 603 D N 1.772 122.065 120.400 -0.179 0.000 2.158 603 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 603 D C 1.603 177.848 176.300 -0.092 0.000 0.995 603 D CA 1.609 55.546 54.000 -0.106 0.000 0.846 603 D CB -0.352 40.414 40.800 -0.057 0.000 0.941 603 D HN 0.258 nan 8.370 nan 0.000 0.456 604 A N 0.277 123.064 122.820 -0.055 0.000 2.379 604 A HA 0.036 4.356 4.320 -0.000 0.000 0.236 604 A C 1.844 179.389 177.584 -0.066 0.000 1.272 604 A CA 0.034 52.057 52.037 -0.024 0.000 0.886 604 A CB 0.102 19.227 19.000 0.208 0.000 0.962 604 A HN -0.043 nan 8.150 nan 0.000 0.504 605 Q N 1.115 120.856 119.800 -0.099 0.000 2.077 605 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 605 Q C 1.633 177.585 176.000 -0.079 0.000 0.989 605 Q CA 2.542 58.295 55.803 -0.083 0.000 0.853 605 Q CB -0.311 28.361 28.738 -0.110 0.000 0.907 605 Q HN 0.740 nan 8.270 nan 0.000 0.418 606 E N -0.563 119.575 120.200 -0.103 0.000 2.153 606 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 606 E C 2.031 178.549 176.600 -0.137 0.000 0.988 606 E CA 1.123 57.465 56.400 -0.097 0.000 0.811 606 E CB -0.144 29.501 29.700 -0.091 0.000 0.746 606 E HN 0.462 nan 8.360 nan 0.000 0.466 607 I N 0.591 121.018 120.570 -0.238 0.000 2.252 607 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 607 I C 2.402 178.360 176.117 -0.264 0.000 1.102 607 I CA 0.451 61.532 61.300 -0.365 0.000 1.385 607 I CB -0.101 37.503 38.000 -0.659 0.000 1.064 607 I HN 0.133 nan 8.210 nan 0.000 0.414 608 L N 0.913 122.041 121.223 -0.157 0.000 2.046 608 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 608 L C 1.979 178.838 176.870 -0.019 0.000 1.077 608 L CA 1.986 56.782 54.840 -0.073 0.000 0.747 608 L CB -0.805 41.251 42.059 -0.006 0.000 0.896 608 L HN 0.190 nan 8.230 nan 0.000 0.432 609 D N -1.238 119.152 120.400 -0.017 0.000 2.117 609 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 609 D C 2.024 178.337 176.300 0.022 0.000 0.987 609 D CA 1.857 55.867 54.000 0.016 0.000 0.829 609 D CB -0.297 40.506 40.800 0.006 0.000 0.961 609 D HN 0.353 nan 8.370 nan 0.000 0.460 610 T N 1.565 116.113 114.554 -0.009 0.000 2.746 610 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 610 T C 1.949 176.664 174.700 0.026 0.000 1.039 610 T CA 0.613 62.720 62.100 0.012 0.000 1.142 610 T CB -0.380 68.488 68.868 0.000 0.000 0.866 610 T HN 0.041 nan 8.240 nan 0.000 0.444 611 L N 1.546 122.750 121.223 -0.031 0.000 2.012 611 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 611 L C 2.218 179.153 176.870 0.108 0.000 1.073 611 L CA 1.851 56.682 54.840 -0.015 0.000 0.748 611 L CB -0.705 41.302 42.059 -0.087 0.000 0.891 611 L HN 0.276 nan 8.230 nan 0.000 0.431 612 E N -0.728 119.547 120.200 0.124 0.000 2.106 612 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 612 E C 1.796 178.477 176.600 0.135 0.000 0.984 612 E CA 1.141 57.619 56.400 0.130 0.000 0.806 612 E CB -0.151 29.617 29.700 0.114 0.000 0.750 612 E HN 0.570 nan 8.360 nan 0.000 0.458 613 D N 0.725 121.203 120.400 0.131 0.000 2.097 613 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 613 D C 1.634 178.080 176.300 0.243 0.000 0.989 613 D CA 0.819 54.913 54.000 0.156 0.000 0.827 613 D CB -0.314 40.558 40.800 0.120 0.000 0.966 613 D HN 0.096 nan 8.370 nan 0.000 0.456 614 N N 0.787 119.649 118.700 0.270 0.000 2.223 614 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 614 N C 1.783 177.629 175.510 0.559 0.000 1.016 614 N CA 0.381 53.693 53.050 0.438 0.000 0.863 614 N CB -0.191 38.602 38.487 0.509 0.000 0.983 614 N HN 0.148 nan 8.380 nan 0.000 0.429 615 R N 1.613 122.353 120.500 0.399 0.000 2.073 615 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 615 R C 0.757 177.270 176.300 0.356 0.000 1.134 615 R CA 1.366 57.684 56.100 0.364 0.000 0.952 615 R CB -0.415 30.002 30.300 0.194 0.000 0.850 615 R HN 0.167 nan 8.270 nan 0.000 0.433 616 D N -0.675 119.890 120.400 0.275 0.000 2.117 616 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 616 D C 1.614 178.085 176.300 0.284 0.000 0.987 616 D CA 1.089 55.239 54.000 0.249 0.000 0.829 616 D CB -0.550 40.356 40.800 0.177 0.000 0.961 616 D HN 0.337 nan 8.370 nan 0.000 0.460 617 W N 0.668 122.058 121.300 0.149 0.000 2.355 617 W HA -0.257 4.403 4.660 -0.000 0.000 0.309 617 W C 2.115 178.650 176.519 0.026 0.000 1.206 617 W CA 1.320 58.695 57.345 0.050 0.000 1.284 617 W CB -0.628 28.815 29.460 -0.028 0.000 1.145 617 W HN -0.056 nan 8.180 nan 0.000 0.502 618 Y N -1.120 119.397 120.300 0.362 0.000 2.274 618 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 618 Y C 2.296 178.211 175.900 0.024 0.000 1.145 618 Y CA 2.103 60.304 58.100 0.169 0.000 1.203 618 Y CB -1.271 37.378 38.460 0.315 0.000 0.984 618 Y HN 0.094 nan 8.280 nan 0.000 0.533 619 Y N -0.147 120.230 120.300 0.128 0.000 2.163 619 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 619 Y C 2.473 178.334 175.900 -0.066 0.000 1.136 619 Y CA 1.818 59.949 58.100 0.050 0.000 1.147 619 Y CB -0.562 37.935 38.460 0.061 0.000 0.987 619 Y HN -0.087 nan 8.280 nan 0.000 0.509 620 S N -0.114 115.497 115.700 -0.147 0.000 2.481 620 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 620 S C 1.759 176.100 174.600 -0.431 0.000 0.996 620 S CA 0.673 58.697 58.200 -0.292 0.000 0.942 620 S CB -0.420 62.659 63.200 -0.203 0.000 0.768 620 S HN 0.537 nan 8.310 nan 0.000 0.520 621 A N 0.579 123.058 122.820 -0.569 0.000 2.307 621 A HA 0.378 4.698 4.320 -0.000 0.000 0.218 621 A C 0.744 178.130 177.584 -0.330 0.000 1.228 621 A CA -0.240 51.417 52.037 -0.633 0.000 0.857 621 A CB -0.261 18.007 19.000 -1.220 0.000 0.897 621 A HN 0.365 nan 8.150 nan 0.000 0.495 622 I N 0.000 120.410 120.570 -0.267 0.000 2.984 622 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 622 I CA 0.000 61.199 61.300 -0.169 0.000 1.566 622 I CB 0.000 37.879 38.000 -0.202 0.000 1.214 622 I HN 0.000 nan 8.210 nan 0.000 0.494