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 1z6i_1_A DATA FIRST_RESID 354 DATA SEQUENCE DFVERQQWLA QPPQKEIPDL ELPVGLVIAL PTNSENcSTQ AIcVLRVRLL DATA SEQUENCE QTYDIESSQK CDIAYNFLIG GDGNVYVGRG WNKMGAHMNN INYDSQSLSF DATA SEQUENCE AYIGSFKTIQ PSAKQLSVTR LLLERGVKLG KIAPSYRFTA SSKLMPSVTD DATA SEQUENCE FKADALYASF ANWTHWS 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 354 D HA 0.000 nan 4.640 nan 0.000 0.175 354 D C 0.000 176.311 176.300 0.018 0.000 2.045 354 D CA 0.000 54.073 54.000 0.121 0.000 0.868 354 D CB 0.000 40.829 40.800 0.049 0.000 0.688 355 F N 1.114 121.010 119.950 -0.091 0.000 2.444 355 F HA 0.431 4.968 4.527 0.017 0.000 0.342 355 F C 0.503 176.242 175.800 -0.102 0.000 1.121 355 F CA -1.016 56.917 58.000 -0.111 0.000 0.997 355 F CB 1.933 40.914 39.000 -0.031 0.000 1.130 355 F HN -0.036 nan 8.300 nan 0.000 0.454 356 V N 4.694 124.553 119.914 -0.090 0.000 2.387 356 V HA 0.073 4.203 4.120 0.016 0.000 0.260 356 V C 0.336 176.580 176.094 0.250 0.000 1.054 356 V CA -0.500 61.798 62.300 -0.004 0.000 0.967 356 V CB -0.236 31.431 31.823 -0.259 0.000 1.036 356 V HN 0.624 nan 8.190 nan 0.000 0.481 357 E N 4.351 124.688 120.200 0.228 0.000 2.371 357 E HA 0.249 4.608 4.350 0.016 0.000 0.257 357 E C 1.054 177.713 176.600 0.099 0.000 1.134 357 E CA -0.479 56.040 56.400 0.199 0.000 0.919 357 E CB 1.103 30.856 29.700 0.089 0.000 1.025 357 E HN 0.437 nan 8.360 nan 0.000 0.438 358 R N 0.620 121.085 120.500 -0.058 0.000 2.096 358 R HA -0.204 4.145 4.340 0.016 0.000 0.240 358 R C 2.201 178.079 176.300 -0.704 0.000 1.139 358 R CA 1.876 57.614 56.100 -0.603 0.000 0.952 358 R CB -0.240 29.854 30.300 -0.345 0.000 0.854 358 R HN 0.564 nan 8.270 nan 0.000 0.436 359 Q N 0.815 120.426 119.800 -0.315 0.000 2.364 359 Q HA -0.178 4.172 4.340 0.016 0.000 0.207 359 Q C 1.396 177.311 176.000 -0.143 0.000 0.970 359 Q CA 1.420 57.092 55.803 -0.219 0.000 0.888 359 Q CB -0.016 28.652 28.738 -0.117 0.000 0.951 359 Q HN 0.531 nan 8.270 nan 0.000 0.469 360 Q N 0.079 119.827 119.800 -0.087 0.000 2.212 360 Q HA -0.007 4.343 4.340 0.016 0.000 0.199 360 Q C 1.540 177.619 176.000 0.133 0.000 0.950 360 Q CA 1.074 56.900 55.803 0.038 0.000 0.863 360 Q CB 0.038 28.835 28.738 0.098 0.000 0.944 360 Q HN 0.713 nan 8.270 nan 0.000 0.465 361 W N -0.470 120.881 121.300 0.085 0.000 3.330 361 W HA 0.346 5.016 4.660 0.017 0.000 0.348 361 W C -0.636 175.923 176.519 0.067 0.000 1.205 361 W CA -0.377 57.028 57.345 0.098 0.000 1.841 361 W CB 0.020 29.575 29.460 0.159 0.000 1.084 361 W HN -0.057 nan 8.180 nan 0.000 0.665 362 L N 1.399 122.510 121.223 -0.186 0.000 3.664 362 L HA -0.221 4.129 4.340 0.016 0.000 0.560 362 L C 0.764 177.438 176.870 -0.326 0.000 1.285 362 L CA 0.608 55.330 54.840 -0.196 0.000 0.864 362 L CB -1.704 40.344 42.059 -0.019 0.000 1.512 362 L HN 0.262 nan 8.230 nan 0.000 0.853 363 A N 1.793 124.110 122.820 -0.837 0.000 2.425 363 A HA 0.417 4.747 4.320 0.016 0.000 0.249 363 A C 0.657 178.058 177.584 -0.305 0.000 1.084 363 A CA -0.096 51.423 52.037 -0.864 0.000 0.781 363 A CB 0.401 18.658 19.000 -1.238 0.000 1.019 363 A HN 0.572 nan 8.150 nan 0.000 0.490 364 Q N 2.066 121.802 119.800 -0.108 0.000 2.421 364 Q HA 0.239 4.588 4.340 0.016 0.000 0.255 364 Q C -2.052 173.914 176.000 -0.058 0.000 1.013 364 Q CA -1.404 54.370 55.803 -0.047 0.000 0.895 364 Q CB 0.273 29.022 28.738 0.018 0.000 1.271 364 Q HN 0.573 nan 8.270 nan 0.000 0.460 365 P HA 0.113 nan 4.420 nan 0.000 0.272 365 P C -2.558 174.736 177.300 -0.011 0.000 1.223 365 P CA -1.406 61.672 63.100 -0.037 0.000 0.784 365 P CB -0.196 31.485 31.700 -0.031 0.000 0.923 366 P HA 0.016 nan 4.420 nan 0.000 0.265 366 P C 0.893 178.193 177.300 0.002 0.000 1.193 366 P CA 0.232 63.335 63.100 0.006 0.000 0.765 366 P CB 0.424 32.128 31.700 0.006 0.000 0.823 367 Q N 0.898 120.700 119.800 0.004 0.000 2.291 367 Q HA -0.064 4.286 4.340 0.016 0.000 0.205 367 Q C 0.269 176.268 176.000 -0.002 0.000 0.970 367 Q CA 1.619 57.422 55.803 -0.000 0.000 0.876 367 Q CB -0.161 28.577 28.738 -0.001 0.000 0.935 367 Q HN 0.541 nan 8.270 nan 0.000 0.455 368 K N -0.641 119.759 120.400 -0.001 0.000 2.469 368 K HA 0.266 4.595 4.320 0.016 0.000 0.268 368 K C -0.614 175.987 176.600 0.002 0.000 1.027 368 K CA -0.683 55.604 56.287 -0.000 0.000 0.893 368 K CB 1.683 34.182 32.500 -0.001 0.000 1.460 368 K HN -0.181 nan 8.250 nan 0.000 0.449 369 E N 1.012 121.213 120.200 0.002 0.000 2.415 369 E HA 0.092 4.452 4.350 0.016 0.000 0.262 369 E C -0.297 176.308 176.600 0.007 0.000 1.038 369 E CA 0.443 56.846 56.400 0.005 0.000 0.921 369 E CB 0.539 30.242 29.700 0.005 0.000 0.950 369 E HN 0.303 nan 8.360 nan 0.000 0.438 370 I N 3.778 124.354 120.570 0.011 0.000 2.465 370 I HA 0.230 4.409 4.170 0.016 0.000 0.291 370 I C -2.091 174.038 176.117 0.020 0.000 1.014 370 I CA -2.360 58.950 61.300 0.015 0.000 1.093 370 I CB 2.011 40.021 38.000 0.017 0.000 1.267 370 I HN 0.213 nan 8.210 nan 0.000 0.431 371 P HA 0.097 nan 4.420 nan 0.000 0.269 371 P C -1.003 176.318 177.300 0.036 0.000 1.215 371 P CA -0.195 62.920 63.100 0.026 0.000 0.780 371 P CB 0.757 32.472 31.700 0.024 0.000 0.898 372 D N 0.588 121.011 120.400 0.038 0.000 2.358 372 D HA 0.248 4.897 4.640 0.016 0.000 0.244 372 D C 0.123 176.459 176.300 0.059 0.000 1.163 372 D CA -0.065 53.964 54.000 0.050 0.000 0.945 372 D CB 0.547 41.373 40.800 0.045 0.000 1.152 372 D HN 0.225 nan 8.370 nan 0.000 0.451 373 L N 1.289 122.557 121.223 0.076 0.000 2.307 373 L HA 0.145 4.494 4.340 0.016 0.000 0.282 373 L C 0.602 177.518 176.870 0.077 0.000 1.051 373 L CA -0.617 54.276 54.840 0.088 0.000 0.804 373 L CB 1.245 43.377 42.059 0.122 0.000 1.197 373 L HN 0.374 nan 8.230 nan 0.000 0.431 374 E N 4.779 125.019 120.200 0.068 0.000 2.351 374 E HA 0.077 4.436 4.350 0.016 0.000 0.266 374 E C -1.547 175.092 176.600 0.065 0.000 1.031 374 E CA -0.310 56.125 56.400 0.057 0.000 0.911 374 E CB 0.750 30.479 29.700 0.049 0.000 0.986 374 E HN 0.255 nan 8.360 nan 0.000 0.446 375 L N 6.263 127.518 121.223 0.053 0.000 2.330 375 L HA 0.525 4.874 4.340 0.016 0.000 0.271 375 L C -1.741 175.145 176.870 0.027 0.000 1.013 375 L CA -2.261 52.607 54.840 0.046 0.000 0.816 375 L CB 0.667 42.749 42.059 0.037 0.000 1.287 375 L HN 0.600 nan 8.230 nan 0.000 0.435 376 P HA 0.358 nan 4.420 nan 0.000 0.278 376 P C -0.964 176.364 177.300 0.047 0.000 1.266 376 P CA -0.440 62.674 63.100 0.023 0.000 0.807 376 P CB 1.342 33.045 31.700 0.004 0.000 1.094 377 V N 0.027 119.974 119.914 0.055 0.000 2.483 377 V HA 0.477 4.607 4.120 0.016 0.000 0.295 377 V C 1.243 177.383 176.094 0.077 0.000 1.035 377 V CA 0.218 62.563 62.300 0.075 0.000 0.896 377 V CB 1.353 33.235 31.823 0.098 0.000 0.986 377 V HN 0.889 nan 8.190 nan 0.000 0.447 378 G N 4.406 113.261 108.800 0.092 0.000 3.126 378 G HA2 0.231 4.200 3.960 0.016 0.000 0.224 378 G HA3 0.231 4.200 3.960 0.016 0.000 0.224 378 G C -0.257 174.726 174.900 0.139 0.000 1.142 378 G CA 0.148 45.321 45.100 0.122 0.000 0.759 378 G HN 0.433 nan 8.290 nan 0.000 0.550 379 L N 1.071 122.356 121.223 0.103 0.000 2.409 379 L HA 0.708 5.058 4.340 0.016 0.000 0.272 379 L C -1.192 175.698 176.870 0.032 0.000 0.980 379 L CA -0.920 53.969 54.840 0.081 0.000 0.826 379 L CB 2.454 44.551 42.059 0.063 0.000 1.268 379 L HN -0.162 nan 8.230 nan 0.000 0.407 380 V N 6.284 126.212 119.914 0.024 0.000 2.540 380 V HA 0.549 4.678 4.120 0.016 0.000 0.302 380 V C -0.270 175.851 176.094 0.046 0.000 1.035 380 V CA -0.412 61.826 62.300 -0.103 0.000 0.873 380 V CB 1.825 33.403 31.823 -0.409 0.000 0.992 380 V HN 0.600 nan 8.190 nan 0.000 0.428 381 I N 3.931 124.470 120.570 -0.051 0.000 2.410 381 I HA 0.647 4.826 4.170 0.016 0.000 0.286 381 I C 0.428 176.583 176.117 0.063 0.000 1.009 381 I CA -0.500 60.763 61.300 -0.063 0.000 1.111 381 I CB 1.806 39.733 38.000 -0.122 0.000 1.262 381 I HN 0.692 nan 8.210 nan 0.000 0.443 382 A N 7.565 130.451 122.820 0.110 0.000 2.354 382 A HA 0.850 5.179 4.320 0.016 0.000 0.269 382 A C -0.752 177.037 177.584 0.341 0.000 1.109 382 A CA -0.052 52.189 52.037 0.339 0.000 0.800 382 A CB 0.437 19.597 19.000 0.266 0.000 1.045 382 A HN 0.622 nan 8.150 nan 0.000 0.489 383 L N 3.140 124.603 121.223 0.400 0.000 2.434 383 L HA 0.547 4.896 4.340 0.016 0.000 0.260 383 L C -2.470 174.599 176.870 0.331 0.000 0.983 383 L CA -1.443 53.608 54.840 0.352 0.000 0.820 383 L CB 2.757 44.984 42.059 0.281 0.000 1.361 383 L HN 0.487 nan 8.230 nan 0.000 0.410 384 P HA 0.156 nan 4.420 nan 0.000 0.282 384 P C -0.124 177.297 177.300 0.203 0.000 1.249 384 P CA -0.259 63.019 63.100 0.297 0.000 0.806 384 P CB 1.657 33.510 31.700 0.255 0.000 0.984 385 T N 1.134 115.765 114.554 0.128 0.000 3.054 385 T HA -0.013 4.347 4.350 0.016 0.000 0.259 385 T C 0.592 175.316 174.700 0.039 0.000 1.092 385 T CA 0.346 62.474 62.100 0.046 0.000 1.121 385 T CB -0.815 68.029 68.868 -0.040 0.000 0.912 385 T HN 0.500 nan 8.240 nan 0.000 0.489 386 N N 1.529 120.228 118.700 -0.001 0.000 2.741 386 N HA -0.128 4.621 4.740 0.016 0.000 0.251 386 N C 0.046 175.479 175.510 -0.128 0.000 1.112 386 N CA 1.096 54.107 53.050 -0.066 0.000 0.750 386 N CB -1.576 36.897 38.487 -0.023 0.000 1.119 386 N HN 0.654 nan 8.380 nan 0.000 0.561 387 S N -1.339 114.279 115.700 -0.136 0.000 2.768 387 S HA 0.491 4.970 4.470 0.016 0.000 0.300 387 S C 0.133 174.633 174.600 -0.166 0.000 1.122 387 S CA -0.772 57.336 58.200 -0.152 0.000 0.995 387 S CB 2.567 65.684 63.200 -0.137 0.000 1.195 387 S HN 0.207 nan 8.310 nan 0.000 0.547 388 E N 0.685 120.797 120.200 -0.146 0.000 2.404 388 E HA 0.162 4.522 4.350 0.016 0.000 0.261 388 E C -0.013 176.501 176.600 -0.143 0.000 1.074 388 E CA -0.529 55.784 56.400 -0.144 0.000 0.917 388 E CB 0.365 30.000 29.700 -0.110 0.000 0.965 388 E HN 0.675 nan 8.360 nan 0.000 0.433 389 N N 1.995 120.611 118.700 -0.141 0.000 2.405 389 N HA 0.291 5.041 4.740 0.016 0.000 0.269 389 N C -0.943 174.525 175.510 -0.070 0.000 1.249 389 N CA -0.577 52.417 53.050 -0.094 0.000 0.974 389 N CB 0.783 39.226 38.487 -0.074 0.000 1.204 389 N HN 0.552 nan 8.380 nan 0.000 0.565 390 c N -3.803 114.770 118.600 -0.045 0.000 2.985 390 c HA 0.729 5.309 4.570 0.016 0.000 0.314 390 c C 0.616 174.698 174.090 -0.014 0.000 1.215 390 c CA -0.675 55.625 56.329 -0.049 0.000 1.414 390 c CB 1.044 43.495 42.510 -0.099 0.000 1.842 390 c HN 0.706 nan 8.230 nan 0.000 0.477 391 S N 0.343 116.039 115.700 -0.007 0.000 2.506 391 S HA 0.254 4.733 4.470 0.016 0.000 0.219 391 S C 0.783 175.396 174.600 0.022 0.000 1.031 391 S CA 0.734 58.941 58.200 0.011 0.000 0.911 391 S CB 0.237 63.440 63.200 0.006 0.000 0.812 391 S HN 1.114 nan 8.310 nan 0.000 0.497 392 T N -1.083 113.483 114.554 0.021 0.000 2.887 392 T HA 0.456 4.815 4.350 0.016 0.000 0.292 392 T C 0.390 175.128 174.700 0.065 0.000 1.087 392 T CA -0.721 61.403 62.100 0.040 0.000 1.009 392 T CB 1.915 70.801 68.868 0.030 0.000 1.203 392 T HN -0.067 nan 8.240 nan 0.000 0.518 393 Q N 0.023 119.882 119.800 0.100 0.000 2.224 393 Q HA 0.000 4.350 4.340 0.016 0.000 0.203 393 Q C 2.189 178.272 176.000 0.138 0.000 0.970 393 Q CA 1.526 57.436 55.803 0.178 0.000 0.865 393 Q CB -0.544 28.283 28.738 0.148 0.000 0.922 393 Q HN 0.860 nan 8.270 nan 0.000 0.445 394 A N 0.189 123.057 122.820 0.079 0.000 1.897 394 A HA -0.099 4.231 4.320 0.016 0.000 0.215 394 A C 1.870 179.470 177.584 0.026 0.000 1.181 394 A CA 0.981 53.055 52.037 0.061 0.000 0.620 394 A CB -0.372 18.655 19.000 0.046 0.000 0.821 394 A HN 0.417 nan 8.150 nan 0.000 0.443 395 I N -0.733 119.838 120.570 0.001 0.000 2.353 395 I HA -0.241 3.939 4.170 0.016 0.000 0.248 395 I C 2.362 178.422 176.117 -0.095 0.000 1.119 395 I CA 0.684 61.963 61.300 -0.034 0.000 1.417 395 I CB -0.313 37.668 38.000 -0.032 0.000 1.078 395 I HN 0.353 nan 8.210 nan 0.000 0.421 396 c N -0.168 118.352 118.600 -0.133 0.000 2.429 396 c HA -0.117 4.462 4.570 0.016 0.000 0.277 396 c C 2.901 176.728 174.090 -0.439 0.000 1.262 396 c CA 0.502 56.613 56.329 -0.364 0.000 1.733 396 c CB -0.667 41.549 42.510 -0.490 0.000 2.010 396 c HN 0.343 nan 8.230 nan 0.000 0.483 397 V N 1.097 120.910 119.914 -0.168 0.000 2.324 397 V HA -0.266 3.863 4.120 0.016 0.000 0.250 397 V C 2.329 178.392 176.094 -0.052 0.000 1.060 397 V CA 2.024 64.309 62.300 -0.025 0.000 1.042 397 V CB -0.604 31.321 31.823 0.171 0.000 0.650 397 V HN 0.565 nan 8.190 nan 0.000 0.450 398 L N -0.871 120.324 121.223 -0.047 0.000 2.017 398 L HA -0.146 4.203 4.340 0.016 0.000 0.208 398 L C 2.868 179.691 176.870 -0.078 0.000 1.073 398 L CA 1.427 56.251 54.840 -0.028 0.000 0.745 398 L CB -0.700 41.347 42.059 -0.021 0.000 0.894 398 L HN 0.231 nan 8.230 nan 0.000 0.432 399 R N -0.099 120.312 120.500 -0.148 0.000 2.103 399 R HA -0.142 4.207 4.340 0.016 0.000 0.242 399 R C 2.188 178.358 176.300 -0.216 0.000 1.142 399 R CA 1.350 57.344 56.100 -0.177 0.000 0.960 399 R CB -1.020 29.142 30.300 -0.231 0.000 0.858 399 R HN 0.276 nan 8.270 nan 0.000 0.439 400 V N 1.131 120.828 119.914 -0.362 0.000 2.379 400 V HA -0.164 3.965 4.120 0.016 0.000 0.245 400 V C 2.519 178.402 176.094 -0.352 0.000 1.044 400 V CA 1.447 63.426 62.300 -0.535 0.000 1.036 400 V CB -0.479 30.703 31.823 -1.070 0.000 0.664 400 V HN 0.282 nan 8.190 nan 0.000 0.453 401 R N -0.456 119.972 120.500 -0.120 0.000 2.120 401 R HA -0.155 4.195 4.340 0.016 0.000 0.234 401 R C 2.218 178.583 176.300 0.107 0.000 1.123 401 R CA 1.446 57.646 56.100 0.165 0.000 0.975 401 R CB -0.470 29.960 30.300 0.217 0.000 0.866 401 R HN 0.412 nan 8.270 nan 0.000 0.446 402 L N 0.799 122.042 121.223 0.034 0.000 2.072 402 L HA -0.076 4.274 4.340 0.016 0.000 0.205 402 L C 1.906 178.831 176.870 0.091 0.000 1.079 402 L CA 1.517 56.388 54.840 0.051 0.000 0.752 402 L CB -0.249 41.812 42.059 0.003 0.000 0.906 402 L HN 0.061 nan 8.230 nan 0.000 0.436 403 L N -0.775 120.482 121.223 0.057 0.000 2.056 403 L HA -0.183 4.166 4.340 0.016 0.000 0.207 403 L C 2.686 179.663 176.870 0.178 0.000 1.078 403 L CA 1.509 56.426 54.840 0.128 0.000 0.749 403 L CB -0.645 41.476 42.059 0.103 0.000 0.901 403 L HN 0.446 nan 8.230 nan 0.000 0.433 404 Q N -0.235 119.650 119.800 0.143 0.000 2.030 404 Q HA -0.239 4.110 4.340 0.016 0.000 0.204 404 Q C 2.110 178.200 176.000 0.149 0.000 0.986 404 Q CA 2.513 58.422 55.803 0.177 0.000 0.843 404 Q CB -0.075 28.837 28.738 0.290 0.000 0.904 404 Q HN 0.410 nan 8.270 nan 0.000 0.420 405 T N 0.041 114.686 114.554 0.152 0.000 2.684 405 T HA -0.208 4.151 4.350 0.016 0.000 0.267 405 T C 1.360 176.130 174.700 0.118 0.000 1.036 405 T CA 1.524 63.696 62.100 0.120 0.000 1.148 405 T CB -0.566 68.371 68.868 0.114 0.000 0.863 405 T HN 0.444 nan 8.240 nan 0.000 0.436 406 Y N 2.337 122.659 120.300 0.037 0.000 2.097 406 Y HA -0.217 4.343 4.550 0.016 0.000 0.282 406 Y C 2.145 178.059 175.900 0.023 0.000 1.152 406 Y CA 1.787 59.904 58.100 0.029 0.000 1.136 406 Y CB -0.511 37.968 38.460 0.032 0.000 0.975 406 Y HN 0.143 nan 8.280 nan 0.000 0.498 407 D N 0.197 120.650 120.400 0.090 0.000 2.149 407 D HA -0.210 4.439 4.640 0.016 0.000 0.198 407 D C 2.264 178.512 176.300 -0.085 0.000 0.990 407 D CA 1.918 55.905 54.000 -0.021 0.000 0.839 407 D CB -0.292 40.525 40.800 0.028 0.000 0.948 407 D HN 0.484 nan 8.370 nan 0.000 0.460 408 I N 0.623 121.169 120.570 -0.041 0.000 2.235 408 I HA -0.152 4.028 4.170 0.016 0.000 0.241 408 I C 2.272 178.345 176.117 -0.072 0.000 1.085 408 I CA 0.786 62.063 61.300 -0.038 0.000 1.378 408 I CB -0.002 38.000 38.000 0.003 0.000 1.076 408 I HN -0.137 nan 8.210 nan 0.000 0.415 409 E N 0.143 120.295 120.200 -0.079 0.000 2.072 409 E HA -0.137 4.223 4.350 0.016 0.000 0.190 409 E C 2.196 178.709 176.600 -0.145 0.000 0.982 409 E CA 1.254 57.605 56.400 -0.082 0.000 0.803 409 E CB -0.195 29.480 29.700 -0.041 0.000 0.755 409 E HN 0.260 nan 8.360 nan 0.000 0.453 410 S N -0.133 115.394 115.700 -0.289 0.000 2.438 410 S HA 0.011 4.490 4.470 0.016 0.000 0.220 410 S C 2.089 176.468 174.600 -0.368 0.000 1.045 410 S CA 0.679 58.641 58.200 -0.397 0.000 0.940 410 S CB -0.051 62.670 63.200 -0.799 0.000 0.863 410 S HN 0.071 nan 8.310 nan 0.000 0.539 411 S N 0.809 116.225 115.700 -0.473 0.000 2.447 411 S HA 0.069 4.548 4.470 0.016 0.000 0.233 411 S C 0.412 174.928 174.600 -0.140 0.000 1.006 411 S CA 0.696 58.743 58.200 -0.255 0.000 0.957 411 S CB -0.272 62.809 63.200 -0.199 0.000 0.773 411 S HN 0.629 nan 8.310 nan 0.000 0.507 412 Q N -0.129 119.591 119.800 -0.133 0.000 2.493 412 Q HA -0.133 4.217 4.340 0.016 0.000 0.278 412 Q C -0.649 175.318 176.000 -0.055 0.000 1.216 412 Q CA 0.593 56.349 55.803 -0.079 0.000 0.875 412 Q CB -0.801 27.899 28.738 -0.063 0.000 1.262 412 Q HN 0.327 nan 8.270 nan 0.000 0.468 413 K N -0.825 119.541 120.400 -0.056 0.000 2.098 413 K HA 0.297 4.627 4.320 0.016 0.000 0.244 413 K C 0.942 177.527 176.600 -0.024 0.000 1.014 413 K CA -0.161 56.104 56.287 -0.037 0.000 0.917 413 K CB 0.873 33.348 32.500 -0.042 0.000 1.072 413 K HN 0.147 nan 8.250 nan 0.000 0.477 414 C N -0.023 119.269 119.300 -0.014 0.000 2.481 414 C HA 0.028 4.497 4.460 0.016 0.000 0.275 414 C C 0.714 175.707 174.990 0.005 0.000 1.419 414 C CA 0.377 59.392 59.018 -0.005 0.000 1.773 414 C CB -0.778 26.960 27.740 -0.002 0.000 1.862 414 C HN 0.721 nan 8.230 nan 0.000 0.530 415 D N -2.379 118.024 120.400 0.006 0.000 2.710 415 D HA 0.233 4.883 4.640 0.016 0.000 0.276 415 D C -0.894 175.418 176.300 0.020 0.000 1.267 415 D CA -0.632 53.385 54.000 0.029 0.000 0.772 415 D CB 0.630 41.451 40.800 0.034 0.000 1.299 415 D HN 0.015 nan 8.370 nan 0.000 0.421 416 I N 1.533 122.142 120.570 0.065 0.000 2.906 416 I HA 0.037 4.216 4.170 0.016 0.000 0.302 416 I C 1.388 177.456 176.117 -0.082 0.000 1.220 416 I CA 0.447 61.769 61.300 0.036 0.000 1.441 416 I CB 0.865 38.956 38.000 0.152 0.000 1.336 416 I HN 0.545 nan 8.210 nan 0.000 0.565 417 A N 7.090 129.712 122.820 -0.330 0.000 2.067 417 A HA -0.079 4.250 4.320 0.016 0.000 0.219 417 A C 0.301 177.729 177.584 -0.261 0.000 1.158 417 A CA 1.090 52.889 52.037 -0.398 0.000 0.661 417 A CB -0.383 18.252 19.000 -0.609 0.000 0.801 417 A HN 0.712 nan 8.150 nan 0.000 0.452 418 Y N -1.182 119.184 120.300 0.109 0.000 2.419 418 Y HA 0.403 4.964 4.550 0.018 0.000 0.328 418 Y C 1.083 176.960 175.900 -0.038 0.000 1.162 418 Y CA -0.970 57.169 58.100 0.066 0.000 1.174 418 Y CB 0.730 39.219 38.460 0.048 0.000 1.228 418 Y HN 0.098 nan 8.280 nan 0.000 0.473 419 N N 0.457 119.191 118.700 0.057 0.000 2.135 419 N HA 0.015 4.765 4.740 0.016 0.000 0.186 419 N C -0.994 174.074 175.510 -0.738 0.000 1.027 419 N CA 1.106 53.977 53.050 -0.298 0.000 0.849 419 N CB 0.059 38.432 38.487 -0.188 0.000 1.002 419 N HN 0.356 nan 8.380 nan 0.000 0.425 420 F N -0.549 119.404 119.950 0.005 0.000 2.599 420 F HA 0.539 5.077 4.527 0.017 0.000 0.311 420 F C -1.055 174.648 175.800 -0.160 0.000 1.076 420 F CA -0.978 56.937 58.000 -0.143 0.000 0.937 420 F CB 1.440 40.205 39.000 -0.391 0.000 1.282 420 F HN -0.291 nan 8.300 nan 0.000 0.460 421 L N 3.383 124.605 121.223 -0.002 0.000 2.385 421 L HA 0.561 4.910 4.340 0.016 0.000 0.273 421 L C -0.798 175.980 176.870 -0.153 0.000 0.990 421 L CA -0.211 54.542 54.840 -0.145 0.000 0.821 421 L CB 1.849 43.817 42.059 -0.151 0.000 1.279 421 L HN 0.403 nan 8.230 nan 0.000 0.412 422 I N 2.326 122.702 120.570 -0.324 0.000 2.330 422 I HA 0.474 4.653 4.170 0.016 0.000 0.289 422 I C 0.725 176.777 176.117 -0.108 0.000 1.001 422 I CA -0.405 60.728 61.300 -0.278 0.000 1.193 422 I CB 1.527 39.195 38.000 -0.554 0.000 1.345 422 I HN 0.697 nan 8.210 nan 0.000 0.461 423 G N 3.254 112.080 108.800 0.042 0.000 2.448 423 G HA2 0.370 4.339 3.960 0.016 0.000 0.285 423 G HA3 0.370 4.339 3.960 0.016 0.000 0.285 423 G C 0.975 175.917 174.900 0.069 0.000 1.176 423 G CA -0.405 44.715 45.100 0.034 0.000 0.852 423 G HN 0.820 nan 8.290 nan 0.000 0.530 424 G N 0.282 109.123 108.800 0.068 0.000 2.535 424 G HA2 -0.151 3.818 3.960 0.016 0.000 0.218 424 G HA3 -0.151 3.818 3.960 0.016 0.000 0.218 424 G C 1.140 176.075 174.900 0.059 0.000 1.122 424 G CA 1.184 46.332 45.100 0.081 0.000 0.769 424 G HN 0.698 nan 8.290 nan 0.000 0.549 425 D N -0.033 120.403 120.400 0.061 0.000 2.363 425 D HA 0.125 4.775 4.640 0.016 0.000 0.226 425 D C 1.681 178.006 176.300 0.042 0.000 1.020 425 D CA 0.574 54.608 54.000 0.057 0.000 0.892 425 D CB -0.709 40.138 40.800 0.079 0.000 0.900 425 D HN 0.423 nan 8.370 nan 0.000 0.531 426 G N 0.094 108.917 108.800 0.038 0.000 2.153 426 G HA2 -0.276 3.693 3.960 0.016 0.000 0.252 426 G HA3 -0.276 3.693 3.960 0.016 0.000 0.252 426 G C -0.038 174.831 174.900 -0.053 0.000 0.994 426 G CA -0.018 45.083 45.100 0.002 0.000 0.698 426 G HN 0.437 nan 8.290 nan 0.000 0.521 427 N N -0.807 117.871 118.700 -0.036 0.000 2.443 427 N HA 0.608 5.357 4.740 0.016 0.000 0.293 427 N C -0.185 175.157 175.510 -0.280 0.000 1.159 427 N CA -0.338 52.599 53.050 -0.190 0.000 0.904 427 N CB 2.085 40.436 38.487 -0.225 0.000 1.214 427 N HN 0.044 nan 8.380 nan 0.000 0.513 428 V N 2.364 121.949 119.914 -0.548 0.000 2.384 428 V HA 0.338 4.468 4.120 0.016 0.000 0.287 428 V C -0.980 174.778 176.094 -0.561 0.000 1.020 428 V CA -0.607 61.353 62.300 -0.567 0.000 0.850 428 V CB 0.275 31.513 31.823 -0.975 0.000 0.987 428 V HN 0.484 nan 8.190 nan 0.000 0.436 429 Y N 2.971 123.163 120.300 -0.180 0.000 2.331 429 Y HA 0.478 5.036 4.550 0.014 0.000 0.338 429 Y C 0.267 176.197 175.900 0.050 0.000 0.976 429 Y CA -0.886 57.161 58.100 -0.088 0.000 1.137 429 Y CB 1.760 40.047 38.460 -0.288 0.000 1.172 429 Y HN 0.378 nan 8.280 nan 0.000 0.478 430 V N 4.731 124.847 119.914 0.336 0.000 2.405 430 V HA 0.201 4.331 4.120 0.016 0.000 0.264 430 V C 0.764 177.049 176.094 0.318 0.000 1.048 430 V CA 0.389 62.856 62.300 0.277 0.000 0.966 430 V CB 0.385 32.385 31.823 0.295 0.000 1.015 430 V HN 1.101 nan 8.190 nan 0.000 0.477 431 G N 4.726 113.574 108.800 0.079 0.000 2.908 431 G HA2 0.045 4.015 3.960 0.016 0.000 0.188 431 G HA3 0.045 4.015 3.960 0.016 0.000 0.188 431 G C 1.164 176.086 174.900 0.036 0.000 1.903 431 G CA -0.188 45.005 45.100 0.156 0.000 0.883 431 G HN 0.572 nan 8.290 nan 0.000 0.515 432 R N 0.126 120.585 120.500 -0.068 0.000 2.193 432 R HA 0.263 4.612 4.340 0.016 0.000 0.213 432 R C 1.363 177.552 176.300 -0.184 0.000 1.055 432 R CA 0.610 56.663 56.100 -0.079 0.000 0.995 432 R CB -0.274 30.007 30.300 -0.032 0.000 0.893 432 R HN 0.724 nan 8.270 nan 0.000 0.459 433 G N -0.240 108.263 108.800 -0.495 0.000 2.627 433 G HA2 -0.280 3.690 3.960 0.016 0.000 0.214 433 G HA3 -0.280 3.690 3.960 0.016 0.000 0.214 433 G C 0.029 174.686 174.900 -0.404 0.000 1.331 433 G CA -0.159 44.546 45.100 -0.659 0.000 0.891 433 G HN 0.357 nan 8.290 nan 0.000 0.539 434 W N -0.002 121.336 121.300 0.063 0.000 2.388 434 W HA 0.050 4.718 4.660 0.013 0.000 0.294 434 W C 2.380 178.962 176.519 0.105 0.000 1.212 434 W CA 0.960 58.430 57.345 0.209 0.000 1.271 434 W CB -0.008 29.582 29.460 0.218 0.000 1.126 434 W HN 0.444 nan 8.180 nan 0.000 0.535 435 N N -0.768 118.107 118.700 0.292 0.000 2.184 435 N HA 0.044 4.793 4.740 0.016 0.000 0.206 435 N C 0.056 175.638 175.510 0.119 0.000 1.151 435 N CA 0.515 53.680 53.050 0.192 0.000 0.878 435 N CB 0.211 38.794 38.487 0.161 0.000 1.014 435 N HN -0.103 nan 8.380 nan 0.000 0.512 436 K N 0.555 121.010 120.400 0.092 0.000 2.166 436 K HA 0.341 4.670 4.320 0.016 0.000 0.245 436 K C -0.129 176.518 176.600 0.080 0.000 0.967 436 K CA -0.497 55.828 56.287 0.065 0.000 0.863 436 K CB 1.906 34.427 32.500 0.035 0.000 1.107 436 K HN -0.023 nan 8.250 nan 0.000 0.436 437 M N 1.772 121.417 119.600 0.075 0.000 2.146 437 M HA 0.192 4.682 4.480 0.016 0.000 0.352 437 M C 0.437 176.799 176.300 0.102 0.000 1.343 437 M CA -0.075 55.282 55.300 0.094 0.000 1.115 437 M CB 0.634 33.274 32.600 0.067 0.000 1.657 437 M HN 0.706 nan 8.290 nan 0.000 0.471 438 G N 2.629 111.543 108.800 0.189 0.000 2.634 438 G HA2 0.457 4.426 3.960 0.016 0.000 0.255 438 G HA3 0.457 4.426 3.960 0.016 0.000 0.255 438 G C 0.090 175.045 174.900 0.091 0.000 1.205 438 G CA -0.142 45.111 45.100 0.254 0.000 0.884 438 G HN 0.910 nan 8.290 nan 0.000 0.549 439 A N -0.073 122.784 122.820 0.061 0.000 2.594 439 A HA 0.271 4.600 4.320 0.016 0.000 0.287 439 A C 1.516 179.073 177.584 -0.045 0.000 1.227 439 A CA 0.374 52.381 52.037 -0.050 0.000 0.952 439 A CB -0.431 18.553 19.000 -0.027 0.000 1.161 439 A HN 0.810 nan 8.150 nan 0.000 0.524 440 H N -0.360 118.751 119.070 0.069 0.000 2.353 440 H HA -0.135 4.431 4.556 0.017 0.000 0.298 440 H C 1.150 176.614 175.328 0.227 0.000 1.103 440 H CA 1.748 57.887 56.048 0.153 0.000 1.293 440 H CB -0.534 29.348 29.762 0.200 0.000 1.372 440 H HN 0.432 nan 8.280 nan 0.000 0.501 441 M N 0.494 120.056 119.600 -0.062 0.000 2.502 441 M HA 0.028 4.517 4.480 0.016 0.000 0.243 441 M C 0.740 177.164 176.300 0.208 0.000 1.130 441 M CA 0.072 55.461 55.300 0.148 0.000 1.055 441 M CB -1.032 31.613 32.600 0.074 0.000 1.457 441 M HN 0.407 nan 8.290 nan 0.000 0.488 442 N N 2.935 121.692 118.700 0.095 0.000 2.721 442 N HA -0.192 4.558 4.740 0.016 0.000 0.249 442 N C -0.597 174.953 175.510 0.068 0.000 1.072 442 N CA 0.218 53.312 53.050 0.073 0.000 0.710 442 N CB -0.510 38.033 38.487 0.094 0.000 0.993 442 N HN 0.450 nan 8.380 nan 0.000 0.547 443 N N 0.619 119.352 118.700 0.055 0.000 2.549 443 N HA 0.171 4.920 4.740 0.016 0.000 0.290 443 N C 0.769 176.289 175.510 0.017 0.000 1.122 443 N CA -0.510 52.571 53.050 0.051 0.000 0.885 443 N CB 1.065 39.627 38.487 0.125 0.000 1.455 443 N HN 0.119 nan 8.380 nan 0.000 0.521 444 I N 2.869 123.435 120.570 -0.007 0.000 2.286 444 I HA -0.252 3.928 4.170 0.016 0.000 0.248 444 I C 1.890 178.003 176.117 -0.006 0.000 1.115 444 I CA 1.130 62.424 61.300 -0.008 0.000 1.392 444 I CB -0.109 37.885 38.000 -0.010 0.000 1.065 444 I HN 0.581 nan 8.210 nan 0.000 0.418 445 N N -0.317 118.357 118.700 -0.042 0.000 2.120 445 N HA -0.205 4.544 4.740 0.016 0.000 0.188 445 N C 1.849 177.356 175.510 -0.004 0.000 1.024 445 N CA 1.110 54.120 53.050 -0.067 0.000 0.852 445 N CB -0.106 38.283 38.487 -0.165 0.000 1.003 445 N HN 0.210 nan 8.380 nan 0.000 0.424 446 Y N 1.534 121.828 120.300 -0.010 0.000 2.184 446 Y HA -0.084 4.477 4.550 0.017 0.000 0.290 446 Y C 2.027 177.925 175.900 -0.003 0.000 1.129 446 Y CA 0.709 58.806 58.100 -0.004 0.000 1.144 446 Y CB -0.383 38.068 38.460 -0.017 0.000 0.995 446 Y HN 0.038 nan 8.280 nan 0.000 0.513 447 D N -0.924 119.529 120.400 0.089 0.000 2.178 447 D HA -0.115 4.534 4.640 0.016 0.000 0.202 447 D C 2.157 178.506 176.300 0.082 0.000 0.974 447 D CA 1.513 55.486 54.000 -0.046 0.000 0.841 447 D CB -0.367 40.326 40.800 -0.178 0.000 0.953 447 D HN 0.373 nan 8.370 nan 0.000 0.478 448 S N -0.344 115.400 115.700 0.074 0.000 2.522 448 S HA -0.038 4.441 4.470 0.016 0.000 0.227 448 S C 1.260 175.917 174.600 0.095 0.000 0.986 448 S CA 0.442 58.688 58.200 0.075 0.000 0.929 448 S CB 0.150 63.378 63.200 0.047 0.000 0.769 448 S HN 0.081 nan 8.310 nan 0.000 0.529 449 Q N 1.334 121.206 119.800 0.120 0.000 2.115 449 Q HA 0.369 4.719 4.340 0.016 0.000 0.249 449 Q C -0.278 175.808 176.000 0.143 0.000 0.830 449 Q CA -0.034 55.840 55.803 0.120 0.000 1.104 449 Q CB 0.941 29.745 28.738 0.110 0.000 1.207 449 Q HN 0.695 nan 8.270 nan 0.000 0.464 450 S N -1.016 114.791 115.700 0.178 0.000 2.625 450 S HA 0.762 5.241 4.470 0.016 0.000 0.271 450 S C -0.805 173.907 174.600 0.186 0.000 1.161 450 S CA -0.807 57.499 58.200 0.177 0.000 0.820 450 S CB 1.608 64.941 63.200 0.221 0.000 1.137 450 S HN 0.132 nan 8.310 nan 0.000 0.470 451 L N 1.740 123.015 121.223 0.087 0.000 2.342 451 L HA 0.711 5.061 4.340 0.016 0.000 0.271 451 L C -0.337 176.432 176.870 -0.168 0.000 1.008 451 L CA -0.746 54.126 54.840 0.054 0.000 0.818 451 L CB 2.463 44.632 42.059 0.183 0.000 1.296 451 L HN 0.967 nan 8.230 nan 0.000 0.427 452 S N 0.984 116.538 115.700 -0.244 0.000 2.437 452 S HA 0.613 5.093 4.470 0.016 0.000 0.305 452 S C -0.853 173.915 174.600 0.280 0.000 1.109 452 S CA -0.661 57.407 58.200 -0.219 0.000 1.099 452 S CB 0.903 63.812 63.200 -0.485 0.000 1.004 452 S HN 0.217 nan 8.310 nan 0.000 0.475 453 F N 2.080 122.056 119.950 0.044 0.000 2.334 453 F HA 0.626 5.160 4.527 0.013 0.000 0.367 453 F C 0.650 176.392 175.800 -0.098 0.000 1.115 453 F CA -1.839 56.151 58.000 -0.018 0.000 1.116 453 F CB 0.675 39.702 39.000 0.045 0.000 1.230 453 F HN 0.850 nan 8.300 nan 0.000 0.484 454 A N 4.748 127.485 122.820 -0.138 0.000 2.290 454 A HA 0.612 4.941 4.320 0.016 0.000 0.310 454 A C -1.454 175.926 177.584 -0.340 0.000 1.202 454 A CA -0.435 51.407 52.037 -0.325 0.000 0.837 454 A CB 0.150 18.485 19.000 -1.109 0.000 1.139 454 A HN 0.592 nan 8.150 nan 0.000 0.509 455 Y N 2.434 122.708 120.300 -0.043 0.000 2.367 455 Y HA 0.332 4.893 4.550 0.018 0.000 0.342 455 Y C 0.461 176.466 175.900 0.174 0.000 0.979 455 Y CA -0.308 57.809 58.100 0.030 0.000 1.161 455 Y CB 1.062 39.447 38.460 -0.125 0.000 1.155 455 Y HN 0.505 nan 8.280 nan 0.000 0.503 456 I N 4.836 125.497 120.570 0.151 0.000 2.574 456 I HA 0.262 4.441 4.170 0.016 0.000 0.291 456 I C 0.841 177.064 176.117 0.175 0.000 1.131 456 I CA 0.755 62.095 61.300 0.066 0.000 1.352 456 I CB -0.717 37.231 38.000 -0.087 0.000 1.431 456 I HN 0.878 nan 8.210 nan 0.000 0.543 457 G N 3.784 112.589 108.800 0.008 0.000 2.368 457 G HA2 0.072 4.041 3.960 0.016 0.000 0.302 457 G HA3 0.072 4.041 3.960 0.016 0.000 0.302 457 G C -1.491 172.981 174.900 -0.714 0.000 1.329 457 G CA -0.742 44.080 45.100 -0.462 0.000 0.935 457 G HN 0.415 nan 8.290 nan 0.000 0.590 458 S N -0.894 114.245 115.700 -0.935 0.000 2.449 458 S HA 0.777 5.256 4.470 0.016 0.000 0.310 458 S C -0.819 173.239 174.600 -0.903 0.000 1.096 458 S CA -0.555 57.264 58.200 -0.636 0.000 1.095 458 S CB 0.341 63.334 63.200 -0.345 0.000 1.007 458 S HN 0.691 nan 8.310 nan 0.000 0.474 459 F N 3.636 123.519 119.950 -0.113 0.000 2.688 459 F HA 0.425 4.964 4.527 0.019 0.000 0.376 459 F C 1.071 176.768 175.800 -0.172 0.000 1.428 459 F CA -0.595 57.308 58.000 -0.161 0.000 1.156 459 F CB 0.427 39.289 39.000 -0.230 0.000 1.141 459 F HN 0.471 nan 8.300 nan 0.000 0.521 460 K N -0.333 120.051 120.400 -0.027 0.000 2.031 460 K HA -0.015 4.315 4.320 0.016 0.000 0.205 460 K C 1.498 178.081 176.600 -0.029 0.000 1.049 460 K CA 1.799 58.070 56.287 -0.027 0.000 0.939 460 K CB 0.071 32.554 32.500 -0.027 0.000 0.717 460 K HN 0.211 nan 8.250 nan 0.000 0.438 461 T N 0.814 115.346 114.554 -0.036 0.000 3.087 461 T HA 0.196 4.556 4.350 0.016 0.000 0.237 461 T C 0.815 175.499 174.700 -0.026 0.000 0.990 461 T CA -0.090 61.990 62.100 -0.034 0.000 1.160 461 T CB 0.099 68.942 68.868 -0.040 0.000 0.923 461 T HN 0.187 nan 8.240 nan 0.000 0.442 462 I N 1.068 121.623 120.570 -0.024 0.000 2.779 462 I HA 0.356 4.535 4.170 0.016 0.000 0.285 462 I C -0.222 175.953 176.117 0.097 0.000 1.134 462 I CA -0.662 60.641 61.300 0.006 0.000 1.398 462 I CB 0.634 38.614 38.000 -0.032 0.000 1.404 462 I HN 0.102 nan 8.210 nan 0.000 0.587 463 Q N 5.178 125.013 119.800 0.058 0.000 2.227 463 Q HA 0.453 4.802 4.340 0.016 0.000 0.245 463 Q C -2.260 173.774 176.000 0.056 0.000 0.926 463 Q CA -1.796 54.004 55.803 -0.005 0.000 0.895 463 Q CB 1.245 29.931 28.738 -0.087 0.000 1.230 463 Q HN 0.548 nan 8.270 nan 0.000 0.450 464 P HA -0.049 nan 4.420 nan 0.000 0.269 464 P C -0.444 176.795 177.300 -0.101 0.000 1.215 464 P CA -0.013 62.933 63.100 -0.257 0.000 0.780 464 P CB 0.651 31.982 31.700 -0.614 0.000 0.898 465 S N 0.907 116.602 115.700 -0.009 0.000 2.600 465 S HA 0.278 4.757 4.470 0.016 0.000 0.265 465 S C 1.607 176.202 174.600 -0.007 0.000 1.325 465 S CA -0.006 58.197 58.200 0.004 0.000 1.002 465 S CB 0.253 63.474 63.200 0.036 0.000 0.921 465 S HN 0.549 nan 8.310 nan 0.000 0.554 466 A N 1.621 124.443 122.820 0.003 0.000 1.917 466 A HA -0.124 4.205 4.320 0.016 0.000 0.219 466 A C 2.221 179.832 177.584 0.045 0.000 1.182 466 A CA 1.520 53.569 52.037 0.019 0.000 0.633 466 A CB -0.793 18.217 19.000 0.017 0.000 0.819 466 A HN 0.860 nan 8.150 nan 0.000 0.448 467 K N -0.662 119.762 120.400 0.040 0.000 2.097 467 K HA -0.137 4.193 4.320 0.016 0.000 0.205 467 K C 2.230 178.873 176.600 0.071 0.000 1.050 467 K CA 1.340 57.655 56.287 0.047 0.000 0.938 467 K CB -0.225 32.294 32.500 0.032 0.000 0.718 467 K HN 0.643 nan 8.250 nan 0.000 0.442 468 Q N 0.661 120.510 119.800 0.082 0.000 2.084 468 Q HA -0.102 4.247 4.340 0.016 0.000 0.202 468 Q C 2.246 178.392 176.000 0.243 0.000 0.978 468 Q CA 1.154 57.044 55.803 0.146 0.000 0.844 468 Q CB -0.091 28.731 28.738 0.140 0.000 0.898 468 Q HN 0.300 nan 8.270 nan 0.000 0.426 469 L N -0.342 120.995 121.223 0.191 0.000 2.072 469 L HA -0.141 4.209 4.340 0.016 0.000 0.205 469 L C 2.487 179.614 176.870 0.428 0.000 1.079 469 L CA 0.778 55.821 54.840 0.338 0.000 0.752 469 L CB -0.422 41.762 42.059 0.208 0.000 0.906 469 L HN 0.101 nan 8.230 nan 0.000 0.436 470 S N -0.316 115.526 115.700 0.236 0.000 2.359 470 S HA -0.187 4.293 4.470 0.016 0.000 0.224 470 S C 1.918 176.596 174.600 0.129 0.000 1.035 470 S CA 1.410 59.705 58.200 0.158 0.000 1.018 470 S CB -0.330 62.918 63.200 0.079 0.000 0.876 470 S HN 0.243 nan 8.310 nan 0.000 0.448 471 V N 1.649 121.619 119.914 0.092 0.000 2.809 471 V HA -0.117 4.013 4.120 0.016 0.000 0.256 471 V C 2.113 178.213 176.094 0.010 0.000 1.080 471 V CA 1.754 64.053 62.300 -0.001 0.000 1.102 471 V CB -0.965 30.806 31.823 -0.087 0.000 0.705 471 V HN 0.527 nan 8.190 nan 0.000 0.475 472 T N 0.130 114.797 114.554 0.189 0.000 2.684 472 T HA -0.216 4.143 4.350 0.016 0.000 0.267 472 T C 1.970 176.834 174.700 0.274 0.000 1.036 472 T CA 1.912 64.187 62.100 0.291 0.000 1.148 472 T CB -0.222 69.044 68.868 0.663 0.000 0.863 472 T HN 0.497 nan 8.240 nan 0.000 0.436 473 R N 0.487 121.162 120.500 0.291 0.000 2.083 473 R HA 0.012 4.361 4.340 0.016 0.000 0.237 473 R C 2.539 178.860 176.300 0.035 0.000 1.137 473 R CA 1.188 57.340 56.100 0.086 0.000 0.951 473 R CB -0.632 29.621 30.300 -0.078 0.000 0.851 473 R HN 0.359 nan 8.270 nan 0.000 0.434 474 L N 0.463 121.698 121.223 0.020 0.000 2.079 474 L HA -0.212 4.138 4.340 0.016 0.000 0.210 474 L C 2.438 179.310 176.870 0.003 0.000 1.081 474 L CA 0.773 55.613 54.840 0.000 0.000 0.752 474 L CB -0.452 41.598 42.059 -0.015 0.000 0.896 474 L HN 0.205 nan 8.230 nan 0.000 0.433 475 L N -0.174 121.022 121.223 -0.045 0.000 2.027 475 L HA -0.157 4.193 4.340 0.016 0.000 0.206 475 L C 2.343 179.270 176.870 0.095 0.000 1.074 475 L CA 1.594 56.390 54.840 -0.074 0.000 0.745 475 L CB -0.402 41.386 42.059 -0.451 0.000 0.898 475 L HN 0.068 nan 8.230 nan 0.000 0.433 476 L N -0.677 120.601 121.223 0.091 0.000 2.012 476 L HA -0.252 4.097 4.340 0.016 0.000 0.210 476 L C 2.501 179.322 176.870 -0.082 0.000 1.073 476 L CA 1.652 56.467 54.840 -0.042 0.000 0.748 476 L CB -0.627 41.345 42.059 -0.146 0.000 0.891 476 L HN 0.321 nan 8.230 nan 0.000 0.431 477 E N -0.327 119.860 120.200 -0.022 0.000 2.058 477 E HA -0.291 4.069 4.350 0.016 0.000 0.194 477 E C 2.245 178.825 176.600 -0.033 0.000 0.997 477 E CA 1.303 57.691 56.400 -0.020 0.000 0.801 477 E CB -0.096 29.602 29.700 -0.002 0.000 0.746 477 E HN 0.194 nan 8.360 nan 0.000 0.450 478 R N 0.538 121.043 120.500 0.008 0.000 2.120 478 R HA -0.081 4.269 4.340 0.016 0.000 0.234 478 R C 2.057 178.261 176.300 -0.161 0.000 1.123 478 R CA 1.660 57.762 56.100 0.002 0.000 0.975 478 R CB -0.738 29.659 30.300 0.162 0.000 0.866 478 R HN 0.213 nan 8.270 nan 0.000 0.446 479 G N -0.861 107.829 108.800 -0.183 0.000 2.403 479 G HA2 -0.123 3.846 3.960 0.016 0.000 0.216 479 G HA3 -0.123 3.846 3.960 0.016 0.000 0.216 479 G C 1.329 176.001 174.900 -0.380 0.000 1.154 479 G CA 0.698 45.477 45.100 -0.535 0.000 0.784 479 G HN 0.224 nan 8.290 nan 0.000 0.538 480 V N 0.774 120.555 119.914 -0.221 0.000 2.358 480 V HA -0.122 4.007 4.120 0.016 0.000 0.246 480 V C 2.728 178.743 176.094 -0.132 0.000 1.047 480 V CA 1.988 64.204 62.300 -0.141 0.000 1.035 480 V CB -0.358 31.431 31.823 -0.056 0.000 0.658 480 V HN 0.331 nan 8.190 nan 0.000 0.452 481 K N -0.057 120.264 120.400 -0.132 0.000 2.097 481 K HA -0.053 4.276 4.320 0.016 0.000 0.206 481 K C 1.963 178.470 176.600 -0.155 0.000 1.049 481 K CA 1.197 57.416 56.287 -0.113 0.000 0.933 481 K CB -0.200 32.247 32.500 -0.088 0.000 0.717 481 K HN 0.363 nan 8.250 nan 0.000 0.442 482 L N -0.309 120.763 121.223 -0.252 0.000 2.492 482 L HA 0.053 4.403 4.340 0.016 0.000 0.223 482 L C 0.962 177.673 176.870 -0.265 0.000 1.132 482 L CA 0.452 55.111 54.840 -0.302 0.000 0.850 482 L CB -0.141 41.608 42.059 -0.517 0.000 0.966 482 L HN 0.478 nan 8.230 nan 0.000 0.454 483 G N 0.285 108.945 108.800 -0.233 0.000 2.149 483 G HA2 -0.235 3.734 3.960 0.016 0.000 0.235 483 G HA3 -0.235 3.734 3.960 0.016 0.000 0.235 483 G C 0.848 175.646 174.900 -0.170 0.000 1.018 483 G CA 0.208 45.213 45.100 -0.158 0.000 0.728 483 G HN 0.202 nan 8.290 nan 0.000 0.508 484 K N -0.697 119.538 120.400 -0.275 0.000 2.276 484 K HA 0.342 4.671 4.320 0.016 0.000 0.198 484 K C 1.218 177.766 176.600 -0.087 0.000 1.052 484 K CA 0.572 56.734 56.287 -0.208 0.000 0.984 484 K CB 0.685 32.901 32.500 -0.474 0.000 0.836 484 K HN 0.561 nan 8.250 nan 0.000 0.490 485 I N 1.144 121.629 120.570 -0.142 0.000 2.474 485 I HA 0.257 4.436 4.170 0.016 0.000 0.294 485 I C -0.317 175.777 176.117 -0.039 0.000 1.005 485 I CA -1.124 60.114 61.300 -0.103 0.000 1.113 485 I CB 1.933 39.777 38.000 -0.260 0.000 1.289 485 I HN -0.120 nan 8.210 nan 0.000 0.436 486 A N 7.295 130.143 122.820 0.046 0.000 2.477 486 A HA 0.358 4.687 4.320 0.016 0.000 0.246 486 A C -1.720 175.979 177.584 0.192 0.000 1.078 486 A CA -1.040 51.053 52.037 0.094 0.000 0.770 486 A CB -0.170 18.892 19.000 0.103 0.000 1.011 486 A HN 0.579 nan 8.150 nan 0.000 0.494 487 P HA -0.103 nan 4.420 nan 0.000 0.218 487 P C 0.865 178.298 177.300 0.221 0.000 1.146 487 P CA 1.550 64.765 63.100 0.191 0.000 0.813 487 P CB 0.215 31.981 31.700 0.110 0.000 0.778 488 S N -1.520 114.282 115.700 0.169 0.000 2.679 488 S HA 0.095 4.574 4.470 0.016 0.000 0.233 488 S C 0.272 174.945 174.600 0.121 0.000 0.951 488 S CA -0.589 57.680 58.200 0.114 0.000 0.973 488 S CB -1.239 62.002 63.200 0.070 0.000 0.778 488 S HN 0.270 nan 8.310 nan 0.000 0.477 489 Y N 1.279 121.665 120.300 0.144 0.000 2.457 489 Y HA 0.532 5.091 4.550 0.015 0.000 0.341 489 Y C 0.199 176.208 175.900 0.183 0.000 1.240 489 Y CA -1.034 57.124 58.100 0.097 0.000 1.437 489 Y CB 0.487 38.945 38.460 -0.004 0.000 1.328 489 Y HN -0.142 nan 8.280 nan 0.000 0.588 490 R N 3.254 123.882 120.500 0.213 0.000 2.407 490 R HA 0.335 4.684 4.340 0.016 0.000 0.303 490 R C -1.538 174.953 176.300 0.319 0.000 0.981 490 R CA -1.013 55.181 56.100 0.157 0.000 0.905 490 R CB 1.116 31.425 30.300 0.015 0.000 1.099 490 R HN 0.757 nan 8.270 nan 0.000 0.459 491 F N 1.251 121.278 119.950 0.128 0.000 2.404 491 F HA 0.468 5.001 4.527 0.011 0.000 0.354 491 F C -0.048 175.514 175.800 -0.398 0.000 1.122 491 F CA -0.505 57.526 58.000 0.052 0.000 1.080 491 F CB 1.387 40.591 39.000 0.340 0.000 1.131 491 F HN 0.415 nan 8.300 nan 0.000 0.471 492 T N 3.752 117.908 114.554 -0.664 0.000 2.812 492 T HA 0.797 5.157 4.350 0.016 0.000 0.294 492 T C -1.454 172.656 174.700 -0.983 0.000 1.159 492 T CA -0.455 60.887 62.100 -1.264 0.000 1.008 492 T CB 1.292 69.715 68.868 -0.743 0.000 1.289 492 T HN 0.808 nan 8.240 nan 0.000 0.514 493 A N 1.235 123.483 122.820 -0.954 0.000 2.309 493 A HA 0.553 4.882 4.320 0.016 0.000 0.298 493 A C 1.504 178.706 177.584 -0.636 0.000 1.165 493 A CA 0.238 51.755 52.037 -0.867 0.000 0.821 493 A CB 0.424 18.666 19.000 -1.265 0.000 1.102 493 A HN 1.177 nan 8.150 nan 0.000 0.500 494 S N 1.816 117.214 115.700 -0.503 0.000 2.400 494 S HA -0.216 4.263 4.470 0.016 0.000 0.232 494 S C 1.844 176.242 174.600 -0.338 0.000 1.025 494 S CA 1.797 59.674 58.200 -0.538 0.000 0.993 494 S CB -0.798 61.944 63.200 -0.763 0.000 0.808 494 S HN 1.333 nan 8.310 nan 0.000 0.478 495 S N 2.235 117.858 115.700 -0.128 0.000 2.402 495 S HA -0.049 4.430 4.470 0.016 0.000 0.229 495 S C 1.807 176.393 174.600 -0.023 0.000 1.021 495 S CA 1.062 59.318 58.200 0.094 0.000 0.974 495 S CB -0.507 62.817 63.200 0.208 0.000 0.800 495 S HN 0.649 nan 8.310 nan 0.000 0.484 496 K N 1.303 121.593 120.400 -0.184 0.000 2.097 496 K HA 0.068 4.397 4.320 0.016 0.000 0.206 496 K C 2.041 178.567 176.600 -0.125 0.000 1.049 496 K CA 1.210 57.400 56.287 -0.161 0.000 0.933 496 K CB -0.344 31.998 32.500 -0.263 0.000 0.717 496 K HN 0.432 nan 8.250 nan 0.000 0.442 497 L N -0.047 121.050 121.223 -0.209 0.000 2.109 497 L HA 0.012 4.361 4.340 0.016 0.000 0.207 497 L C 1.034 177.927 176.870 0.038 0.000 1.086 497 L CA 0.598 55.308 54.840 -0.216 0.000 0.760 497 L CB -0.030 41.610 42.059 -0.698 0.000 0.910 497 L HN 0.205 nan 8.230 nan 0.000 0.437 498 M N -0.302 119.352 119.600 0.090 0.000 1.960 498 M HA 0.244 4.734 4.480 0.016 0.000 0.271 498 M C -2.099 174.339 176.300 0.231 0.000 0.862 498 M CA -1.253 54.195 55.300 0.248 0.000 0.854 498 M CB 1.534 34.401 32.600 0.444 0.000 1.575 498 M HN -0.226 nan 8.290 nan 0.000 0.375 499 P HA 0.002 nan 4.420 nan 0.000 0.223 499 P C 0.969 178.330 177.300 0.102 0.000 1.151 499 P CA 1.125 64.292 63.100 0.111 0.000 0.787 499 P CB 0.360 32.105 31.700 0.074 0.000 0.788 500 S N -1.435 114.321 115.700 0.092 0.000 2.524 500 S HA 0.061 4.540 4.470 0.016 0.000 0.216 500 S C 0.808 175.427 174.600 0.031 0.000 0.987 500 S CA 0.018 58.252 58.200 0.057 0.000 0.909 500 S CB -0.251 62.977 63.200 0.046 0.000 0.781 500 S HN -0.072 nan 8.310 nan 0.000 0.521 501 V N 4.116 124.049 119.914 0.031 0.000 2.405 501 V HA 0.080 4.210 4.120 0.016 0.000 0.264 501 V C 1.717 177.741 176.094 -0.116 0.000 1.048 501 V CA 0.234 62.464 62.300 -0.117 0.000 0.966 501 V CB 0.337 31.965 31.823 -0.325 0.000 1.015 501 V HN 0.577 nan 8.190 nan 0.000 0.477 502 T N -0.044 114.453 114.554 -0.095 0.000 2.951 502 T HA -0.138 4.222 4.350 0.016 0.000 0.268 502 T C 1.249 175.927 174.700 -0.037 0.000 1.073 502 T CA 0.935 63.017 62.100 -0.030 0.000 1.134 502 T CB -0.177 68.681 68.868 -0.017 0.000 0.884 502 T HN 0.522 nan 8.240 nan 0.000 0.479 503 D N 0.613 120.920 120.400 -0.156 0.000 2.309 503 D HA 0.044 4.693 4.640 0.016 0.000 0.212 503 D C 1.128 177.479 176.300 0.085 0.000 0.968 503 D CA 0.627 54.565 54.000 -0.104 0.000 0.882 503 D CB -0.324 40.349 40.800 -0.211 0.000 0.918 503 D HN 0.595 nan 8.370 nan 0.000 0.503 504 F N 0.464 120.507 119.950 0.154 0.000 2.746 504 F HA 0.089 4.626 4.527 0.016 0.000 0.297 504 F C 0.708 176.670 175.800 0.271 0.000 1.113 504 F CA -0.605 57.523 58.000 0.213 0.000 1.367 504 F CB 0.300 39.408 39.000 0.179 0.000 1.111 504 F HN -0.228 nan 8.300 nan 0.000 0.590 505 K N 1.332 121.940 120.400 0.346 0.000 2.363 505 K HA 0.451 4.781 4.320 0.016 0.000 0.289 505 K C 0.171 176.873 176.600 0.169 0.000 1.063 505 K CA 0.146 56.603 56.287 0.283 0.000 0.967 505 K CB 1.190 33.793 32.500 0.171 0.000 0.987 505 K HN 0.071 nan 8.250 nan 0.000 0.473 506 A N 3.123 125.980 122.820 0.061 0.000 2.164 506 A HA 0.197 4.527 4.320 0.016 0.000 0.218 506 A C 0.726 178.200 177.584 -0.183 0.000 2.050 506 A CA 1.070 52.988 52.037 -0.197 0.000 0.910 506 A CB -0.355 18.294 19.000 -0.585 0.000 1.391 506 A HN 0.853 nan 8.150 nan 0.000 0.614 507 D N -3.220 117.003 120.400 -0.296 0.000 2.724 507 D HA -0.178 4.471 4.640 0.016 0.000 0.239 507 D C 1.339 177.580 176.300 -0.098 0.000 0.968 507 D CA 2.143 56.136 54.000 -0.012 0.000 1.859 507 D CB -1.534 39.287 40.800 0.034 0.000 1.327 507 D HN 0.692 nan 8.370 nan 0.000 0.636 508 A N -0.112 122.627 122.820 -0.136 0.000 1.968 508 A HA 0.129 4.459 4.320 0.016 0.000 0.217 508 A C 2.097 179.495 177.584 -0.311 0.000 1.169 508 A CA 1.731 53.672 52.037 -0.160 0.000 0.638 508 A CB -0.396 18.555 19.000 -0.082 0.000 0.812 508 A HN 0.405 nan 8.150 nan 0.000 0.446 509 L N -1.141 119.826 121.223 -0.426 0.000 2.027 509 L HA -0.101 4.248 4.340 0.016 0.000 0.206 509 L C 2.214 178.671 176.870 -0.687 0.000 1.074 509 L CA 1.930 56.340 54.840 -0.716 0.000 0.745 509 L CB -0.822 40.739 42.059 -0.830 0.000 0.898 509 L HN 0.507 nan 8.230 nan 0.000 0.433 510 Y N -0.751 119.371 120.300 -0.297 0.000 2.337 510 Y HA -0.002 4.555 4.550 0.012 0.000 0.293 510 Y C 2.525 178.169 175.900 -0.427 0.000 1.123 510 Y CA 0.293 58.244 58.100 -0.247 0.000 1.201 510 Y CB -0.521 37.987 38.460 0.079 0.000 1.011 510 Y HN 0.324 nan 8.280 nan 0.000 0.545 511 A N 0.046 122.741 122.820 -0.208 0.000 1.978 511 A HA -0.202 4.127 4.320 0.016 0.000 0.220 511 A C 2.266 179.590 177.584 -0.432 0.000 1.170 511 A CA 1.979 53.870 52.037 -0.243 0.000 0.636 511 A CB -0.847 18.053 19.000 -0.166 0.000 0.810 511 A HN 0.390 nan 8.150 nan 0.000 0.448 512 S N -1.011 114.292 115.700 -0.662 0.000 2.447 512 S HA -0.036 4.443 4.470 0.016 0.000 0.233 512 S C 1.093 175.053 174.600 -1.067 0.000 1.006 512 S CA 1.119 58.824 58.200 -0.824 0.000 0.957 512 S CB -0.442 62.137 63.200 -1.035 0.000 0.773 512 S HN 0.648 nan 8.310 nan 0.000 0.507 513 F N 0.609 119.911 119.950 -1.079 0.000 2.678 513 F HA 0.398 4.935 4.527 0.016 0.000 0.305 513 F C 2.187 177.206 175.800 -1.301 0.000 1.090 513 F CA -0.105 56.920 58.000 -1.625 0.000 1.272 513 F CB -0.172 37.454 39.000 -2.291 0.000 1.060 513 F HN 0.121 nan 8.300 nan 0.000 0.576 514 A N 1.013 123.391 122.820 -0.738 0.000 1.948 514 A HA -0.258 4.071 4.320 0.016 0.000 0.220 514 A C 1.399 178.995 177.584 0.020 0.000 1.177 514 A CA 2.068 53.906 52.037 -0.331 0.000 0.636 514 A CB -0.821 18.115 19.000 -0.107 0.000 0.815 514 A HN 0.516 nan 8.150 nan 0.000 0.449 515 N N -1.758 116.982 118.700 0.066 0.000 2.328 515 N HA 0.141 4.891 4.740 0.016 0.000 0.247 515 N C -0.990 174.742 175.510 0.370 0.000 1.165 515 N CA -0.638 52.532 53.050 0.201 0.000 0.873 515 N CB 0.326 38.892 38.487 0.132 0.000 1.125 515 N HN 0.496 nan 8.380 nan 0.000 0.513 516 W N 1.315 122.690 121.300 0.125 0.000 2.184 516 W HA 0.111 4.767 4.660 -0.008 0.000 0.338 516 W C 1.812 178.470 176.519 0.232 0.000 1.257 516 W CA -0.844 56.627 57.345 0.210 0.000 1.243 516 W CB 0.283 29.936 29.460 0.321 0.000 1.122 516 W HN 0.060 nan 8.180 nan 0.000 0.585 517 T N -1.435 113.332 114.554 0.355 0.000 2.770 517 T HA -0.219 4.141 4.350 0.016 0.000 0.263 517 T C 1.206 175.954 174.700 0.081 0.000 1.039 517 T CA 1.512 63.695 62.100 0.139 0.000 1.142 517 T CB -0.468 68.386 68.868 -0.022 0.000 0.868 517 T HN 0.459 nan 8.240 nan 0.000 0.435 518 H N -0.559 118.617 119.070 0.178 0.000 2.556 518 H HA 0.225 4.789 4.556 0.014 0.000 0.268 518 H C 0.337 175.807 175.328 0.236 0.000 0.996 518 H CA -0.319 55.756 56.048 0.046 0.000 1.157 518 H CB -0.074 29.514 29.762 -0.290 0.000 1.355 518 H HN 0.462 nan 8.280 nan 0.000 0.597 519 W N 1.683 123.135 121.300 0.254 0.000 2.238 519 W HA 0.309 4.985 4.660 0.028 0.000 0.321 519 W C -0.685 175.865 176.519 0.051 0.000 1.293 519 W CA 0.242 57.679 57.345 0.153 0.000 1.204 519 W CB 0.934 30.486 29.460 0.152 0.000 1.167 519 W HN -0.027 nan 8.180 nan 0.000 0.553 520 S N 0.000 115.262 115.700 -0.730 0.000 2.498 520 S HA 0.000 4.479 4.470 0.016 0.000 0.327 520 S CA 0.000 57.871 58.200 -0.549 0.000 1.107 520 S CB 0.000 63.018 63.200 -0.303 0.000 0.593 520 S HN 0.000 nan 8.310 nan 0.000 0.517