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 3eag_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKHIHIIGI GGTFXGGLAA IAKEAGFEVS GCDAKXYPPX STQLEALGID DATA SEQUENCE VYEGFDAAQL DEFKADVYVI GNVAKRGXDV VEAILNLGLP YISGPQWLSE DATA SEQUENCE NVLHHHWVLG VAGTHGKTTT ASXLAWVLEY AGLAPGFLIG GVPENFGVSA DATA SEQUENCE RLPQTPRQDP NSQSPFFVIE ADEYDTAFFD KRSKFVHYRP RTAVLNNLEF DATA SEQUENCE DHADIFADLG AIQTQFHYLV RTVPSEGLIV CNGRQQSLQD TLDKGCWTPV DATA SEQUENCE EKFGTEHGWQ AGEANADGSF DVLLDGKTAG RVKWDLXGRH NRXNALAVIA DATA SEQUENCE AARHVGVDIQ TACEALGAFK NVKR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.561 177.584 -0.038 0.000 1.274 0 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 H N 3.397 122.555 119.070 0.146 0.000 2.581 3 H HA 0.461 5.017 4.556 0.000 0.000 0.308 3 H C -0.518 174.806 175.328 -0.006 0.000 1.040 3 H CA -0.886 55.211 56.048 0.081 0.000 1.231 3 H CB 0.562 30.349 29.762 0.042 0.000 1.396 3 H HN 0.495 nan 8.280 nan 0.000 0.467 4 I N 2.095 122.755 120.570 0.149 0.000 2.607 4 I HA 0.435 4.605 4.170 0.000 0.000 0.305 4 I C -1.209 174.819 176.117 -0.148 0.000 0.995 4 I CA -0.939 60.245 61.300 -0.194 0.000 1.148 4 I CB 2.046 39.748 38.000 -0.497 0.000 1.323 4 I HN 0.636 nan 8.210 nan 0.000 0.461 5 H N 4.742 123.576 119.070 -0.392 0.000 3.018 5 H HA 0.583 5.140 4.556 0.000 0.000 0.334 5 H C -1.654 173.579 175.328 -0.159 0.000 0.983 5 H CA -0.461 55.418 56.048 -0.281 0.000 1.363 5 H CB 1.467 31.041 29.762 -0.314 0.000 1.668 5 H HN 0.668 nan 8.280 nan 0.000 0.513 6 I N 6.346 126.605 120.570 -0.519 0.000 2.315 6 I HA 0.190 4.360 4.170 0.000 0.000 0.291 6 I C -0.222 175.749 176.117 -0.242 0.000 1.006 6 I CA -0.661 60.456 61.300 -0.306 0.000 1.265 6 I CB 0.986 38.821 38.000 -0.275 0.000 1.387 6 I HN 0.546 nan 8.210 nan 0.000 0.475 7 I N 6.203 126.764 120.570 -0.014 0.000 2.308 7 I HA 0.340 4.510 4.170 0.000 0.000 0.293 7 I C 0.803 177.021 176.117 0.169 0.000 1.078 7 I CA 0.387 61.762 61.300 0.125 0.000 1.292 7 I CB 0.711 38.841 38.000 0.216 0.000 1.423 7 I HN 0.819 nan 8.210 nan 0.000 0.493 8 G N 5.367 114.297 108.800 0.216 0.000 2.742 8 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 8 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 8 G C 0.525 175.470 174.900 0.076 0.000 1.143 8 G CA -0.163 45.058 45.100 0.203 0.000 1.064 8 G HN 0.687 nan 8.290 nan 0.000 0.529 9 I N 0.210 120.781 120.570 0.002 0.000 3.176 9 I HA 0.229 4.399 4.170 0.000 0.000 0.275 9 I C 1.736 177.845 176.117 -0.014 0.000 1.298 9 I CA 0.982 62.251 61.300 -0.052 0.000 1.445 9 I CB 0.034 37.960 38.000 -0.122 0.000 1.075 9 I HN 0.490 nan 8.210 nan 0.000 0.482 10 G N 0.140 108.956 108.800 0.028 0.000 2.537 10 G HA2 0.486 4.446 3.960 0.000 0.000 0.273 10 G HA3 0.486 4.446 3.960 0.000 0.000 0.273 10 G C -0.108 174.827 174.900 0.059 0.000 1.189 10 G CA 0.293 45.417 45.100 0.039 0.000 0.881 10 G HN 0.579 nan 8.290 nan 0.000 0.535 11 G N -1.206 107.628 108.800 0.056 0.000 2.690 11 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 11 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 11 G C 0.783 175.731 174.900 0.080 0.000 1.277 11 G CA 0.496 45.637 45.100 0.068 0.000 0.799 11 G HN 1.283 nan 8.290 nan 0.000 0.613 12 T N 0.034 114.643 114.554 0.092 0.000 2.803 12 T HA -0.021 4.329 4.350 0.000 0.000 0.269 12 T C 1.424 176.215 174.700 0.152 0.000 1.052 12 T CA 2.183 64.347 62.100 0.106 0.000 1.136 12 T CB -0.369 68.561 68.868 0.103 0.000 0.864 12 T HN 0.863 nan 8.240 nan 0.000 0.467 16 G N 1.357 110.104 108.800 -0.089 0.000 2.421 16 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 16 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 16 G C 1.807 176.621 174.900 -0.142 0.000 1.171 16 G CA 1.233 46.281 45.100 -0.088 0.000 0.775 16 G HN 0.641 nan 8.290 nan 0.000 0.543 17 L N 0.573 121.629 121.223 -0.278 0.000 2.131 17 L HA 0.039 4.379 4.340 0.000 0.000 0.210 17 L C 3.021 179.793 176.870 -0.162 0.000 1.092 17 L CA 1.570 56.260 54.840 -0.249 0.000 0.759 17 L CB -0.154 41.657 42.059 -0.412 0.000 0.903 17 L HN 0.270 nan 8.230 nan 0.000 0.435 18 A N -0.480 122.239 122.820 -0.168 0.000 1.970 18 A HA -0.000 4.320 4.320 0.000 0.000 0.216 18 A C 2.406 179.948 177.584 -0.070 0.000 1.170 18 A CA 1.207 53.159 52.037 -0.142 0.000 0.645 18 A CB -0.670 18.249 19.000 -0.135 0.000 0.816 18 A HN 0.549 nan 8.150 nan 0.000 0.447 19 A N 0.123 122.909 122.820 -0.055 0.000 1.873 19 A HA -0.041 4.280 4.320 0.000 0.000 0.215 19 A C 2.103 179.686 177.584 -0.001 0.000 1.186 19 A CA 1.448 53.468 52.037 -0.029 0.000 0.616 19 A CB -0.571 18.405 19.000 -0.040 0.000 0.823 19 A HN 0.455 nan 8.150 nan 0.000 0.442 20 I N -0.248 120.325 120.570 0.006 0.000 2.179 20 I HA -0.285 3.885 4.170 0.000 0.000 0.242 20 I C 3.005 179.208 176.117 0.143 0.000 1.088 20 I CA 1.018 62.354 61.300 0.060 0.000 1.357 20 I CB -0.326 37.723 38.000 0.080 0.000 1.051 20 I HN 0.371 nan 8.210 nan 0.000 0.409 21 A N 0.754 123.667 122.820 0.154 0.000 1.883 21 A HA -0.312 4.008 4.320 0.000 0.000 0.217 21 A C 2.271 180.029 177.584 0.290 0.000 1.186 21 A CA 2.315 54.506 52.037 0.257 0.000 0.624 21 A CB -0.578 18.391 19.000 -0.053 0.000 0.822 21 A HN 0.277 nan 8.150 nan 0.000 0.444 22 K N 0.007 120.489 120.400 0.137 0.000 2.009 22 K HA -0.187 4.133 4.320 0.000 0.000 0.210 22 K C 2.025 178.691 176.600 0.109 0.000 1.049 22 K CA 2.113 58.465 56.287 0.109 0.000 0.929 22 K CB -0.345 32.181 32.500 0.042 0.000 0.714 22 K HN 0.591 nan 8.250 nan 0.000 0.440 23 E N -0.800 119.454 120.200 0.089 0.000 2.153 23 E HA -0.137 4.214 4.350 0.000 0.000 0.194 23 E C 1.118 177.773 176.600 0.093 0.000 0.988 23 E CA 0.967 57.406 56.400 0.066 0.000 0.811 23 E CB -0.147 29.573 29.700 0.035 0.000 0.746 23 E HN 0.431 nan 8.360 nan 0.000 0.466 24 A N -0.142 122.782 122.820 0.173 0.000 2.261 24 A HA 0.181 4.501 4.320 0.000 0.000 0.208 24 A C 1.551 179.205 177.584 0.116 0.000 1.223 24 A CA 0.964 53.117 52.037 0.194 0.000 0.833 24 A CB -0.596 18.619 19.000 0.358 0.000 0.830 24 A HN 0.433 nan 8.150 nan 0.000 0.483 25 G N -1.859 106.991 108.800 0.083 0.000 2.184 25 G HA2 -0.296 3.665 3.960 0.000 0.000 0.264 25 G HA3 -0.296 3.665 3.960 0.000 0.000 0.264 25 G C 0.109 174.963 174.900 -0.077 0.000 0.975 25 G CA 0.273 45.358 45.100 -0.025 0.000 0.642 25 G HN 0.384 nan 8.290 nan 0.000 0.536 26 F N 1.111 121.112 119.950 0.085 0.000 2.485 26 F HA 0.446 4.973 4.527 0.000 0.000 0.327 26 F C 1.090 176.908 175.800 0.031 0.000 1.203 26 F CA 0.439 58.493 58.000 0.090 0.000 1.295 26 F CB 0.565 39.658 39.000 0.156 0.000 1.191 26 F HN 0.236 nan 8.300 nan 0.000 0.588 27 E N 1.179 121.505 120.200 0.210 0.000 2.197 27 E HA 0.538 4.888 4.350 0.000 0.000 0.281 27 E C -1.791 174.867 176.600 0.096 0.000 0.995 27 E CA -0.586 55.850 56.400 0.059 0.000 0.808 27 E CB 1.226 30.871 29.700 -0.091 0.000 1.093 27 E HN 0.382 nan 8.360 nan 0.000 0.394 28 V N 3.943 123.874 119.914 0.028 0.000 2.540 28 V HA 0.513 4.633 4.120 0.000 0.000 0.302 28 V C -0.335 175.757 176.094 -0.003 0.000 1.035 28 V CA -0.540 61.763 62.300 0.006 0.000 0.873 28 V CB 1.320 33.113 31.823 -0.051 0.000 0.992 28 V HN 0.834 nan 8.190 nan 0.000 0.428 29 S N 2.595 118.303 115.700 0.013 0.000 2.651 29 S HA 1.029 5.499 4.470 0.000 0.000 0.279 29 S C -0.396 174.008 174.600 -0.327 0.000 1.148 29 S CA -0.146 58.006 58.200 -0.080 0.000 0.837 29 S CB 2.383 65.580 63.200 -0.005 0.000 1.138 29 S HN 1.566 nan 8.310 nan 0.000 0.478 30 G N -0.834 107.658 108.800 -0.513 0.000 2.495 30 G HA2 0.610 4.570 3.960 0.000 0.000 0.294 30 G HA3 0.610 4.570 3.960 0.000 0.000 0.294 30 G C -0.867 173.781 174.900 -0.420 0.000 1.397 30 G CA -0.106 44.540 45.100 -0.756 0.000 0.790 30 G HN 1.923 nan 8.290 nan 0.000 0.486 31 C N -0.763 118.355 119.300 -0.303 0.000 2.889 31 C HA 0.995 5.455 4.460 0.000 0.000 0.307 31 C C -1.015 173.885 174.990 -0.150 0.000 1.251 31 C CA -0.720 58.227 59.018 -0.120 0.000 1.593 31 C CB 1.995 29.725 27.740 -0.017 0.000 2.104 31 C HN 0.993 nan 8.230 nan 0.000 0.476 32 D N -0.606 119.648 120.400 -0.242 0.000 2.792 32 D HA 0.572 5.213 4.640 0.000 0.000 0.335 32 D C -0.461 175.662 176.300 -0.295 0.000 1.353 32 D CA 0.050 53.926 54.000 -0.207 0.000 0.839 32 D CB 1.889 42.686 40.800 -0.005 0.000 1.396 32 D HN 1.136 nan 8.370 nan 0.000 0.479 33 A N 0.707 123.479 122.820 -0.081 0.000 2.448 33 A HA 0.338 4.658 4.320 0.000 0.000 0.239 33 A C 0.488 178.035 177.584 -0.061 0.000 1.080 33 A CA 0.134 52.150 52.037 -0.035 0.000 0.779 33 A CB 0.032 19.093 19.000 0.103 0.000 1.026 33 A HN 0.448 nan 8.150 nan 0.000 0.499 37 P HA 0.013 nan 4.420 nan 0.000 0.264 37 P C -2.230 175.121 177.300 0.086 0.000 1.173 37 P CA -0.302 62.852 63.100 0.089 0.000 0.761 37 P CB 0.037 31.781 31.700 0.075 0.000 0.794 41 T N 0.964 115.516 114.554 -0.002 0.000 2.788 41 T HA -0.069 4.281 4.350 0.000 0.000 0.268 41 T C 1.880 176.582 174.700 0.003 0.000 1.044 41 T CA 1.545 63.645 62.100 0.000 0.000 1.139 41 T CB -0.681 68.192 68.868 0.008 0.000 0.867 41 T HN 0.494 nan 8.240 nan 0.000 0.454 42 Q N 0.675 120.480 119.800 0.007 0.000 2.050 42 Q HA -0.052 4.289 4.340 0.000 0.000 0.202 42 Q C 2.410 178.411 176.000 0.001 0.000 0.980 42 Q CA 1.265 57.074 55.803 0.009 0.000 0.840 42 Q CB -0.298 28.449 28.738 0.015 0.000 0.898 42 Q HN 0.568 nan 8.270 nan 0.000 0.424 43 L N 0.566 121.786 121.223 -0.005 0.000 2.046 43 L HA -0.200 4.140 4.340 0.000 0.000 0.208 43 L C 2.586 179.449 176.870 -0.012 0.000 1.077 43 L CA 1.480 56.311 54.840 -0.015 0.000 0.747 43 L CB -0.398 41.646 42.059 -0.026 0.000 0.896 43 L HN 0.393 nan 8.230 nan 0.000 0.432 44 E N 0.134 120.329 120.200 -0.009 0.000 2.085 44 E HA -0.266 4.084 4.350 0.000 0.000 0.194 44 E C 2.057 178.657 176.600 0.001 0.000 0.994 44 E CA 1.211 57.609 56.400 -0.004 0.000 0.801 44 E CB -0.027 29.670 29.700 -0.005 0.000 0.743 44 E HN 0.492 nan 8.360 nan 0.000 0.453 45 A N 0.387 123.208 122.820 0.001 0.000 2.178 45 A HA -0.074 4.246 4.320 0.000 0.000 0.218 45 A C 1.858 179.444 177.584 0.004 0.000 1.157 45 A CA 0.718 52.757 52.037 0.004 0.000 0.689 45 A CB -0.267 18.737 19.000 0.007 0.000 0.787 45 A HN 0.287 nan 8.150 nan 0.000 0.465 46 L N -1.355 119.868 121.223 0.001 0.000 2.607 46 L HA 0.272 4.612 4.340 0.000 0.000 0.228 46 L C 1.291 178.161 176.870 0.001 0.000 1.123 46 L CA 0.404 55.244 54.840 0.001 0.000 0.890 46 L CB -0.045 42.012 42.059 -0.004 0.000 1.103 46 L HN 0.482 nan 8.230 nan 0.000 0.468 47 G N 1.788 110.589 108.800 0.002 0.000 2.368 47 G HA2 -0.258 3.702 3.960 0.000 0.000 0.290 47 G HA3 -0.258 3.702 3.960 0.000 0.000 0.290 47 G C -0.259 174.643 174.900 0.004 0.000 1.098 47 G CA -0.208 44.895 45.100 0.005 0.000 1.073 47 G HN 0.302 nan 8.290 nan 0.000 0.511 48 I N 0.635 121.206 120.570 0.002 0.000 2.542 48 I HA 0.187 4.357 4.170 0.000 0.000 0.278 48 I C -0.236 175.882 176.117 0.001 0.000 1.069 48 I CA -0.882 60.413 61.300 -0.009 0.000 1.100 48 I CB 1.397 39.377 38.000 -0.032 0.000 1.204 48 I HN 0.121 nan 8.210 nan 0.000 0.470 49 D N 4.713 125.137 120.400 0.041 0.000 2.414 49 D HA 0.242 4.882 4.640 0.000 0.000 0.242 49 D C -0.707 175.609 176.300 0.027 0.000 1.129 49 D CA 0.498 54.555 54.000 0.095 0.000 0.885 49 D CB 1.326 42.281 40.800 0.258 0.000 1.198 49 D HN 0.072 nan 8.370 nan 0.000 0.437 50 V N 4.852 124.798 119.914 0.053 0.000 2.376 50 V HA 0.152 4.272 4.120 0.000 0.000 0.287 50 V C -0.687 175.464 176.094 0.096 0.000 1.015 50 V CA -0.890 61.415 62.300 0.009 0.000 0.834 50 V CB 0.928 32.727 31.823 -0.039 0.000 1.001 50 V HN 0.491 nan 8.190 nan 0.000 0.428 51 Y N 3.644 123.951 120.300 0.012 0.000 2.346 51 Y HA 0.270 4.820 4.550 0.000 0.000 0.330 51 Y C 0.705 176.567 175.900 -0.063 0.000 1.178 51 Y CA 0.088 58.236 58.100 0.081 0.000 1.331 51 Y CB 0.852 39.444 38.460 0.221 0.000 1.253 51 Y HN 0.685 nan 8.280 nan 0.000 0.529 52 E N 4.554 124.473 120.200 -0.468 0.000 2.130 52 E HA 0.485 4.835 4.350 0.000 0.000 0.284 52 E C 0.001 176.367 176.600 -0.390 0.000 1.018 52 E CA 0.386 56.560 56.400 -0.377 0.000 0.817 52 E CB 0.093 29.594 29.700 -0.332 0.000 1.078 52 E HN 1.009 nan 8.360 nan 0.000 0.396 53 G N 3.151 111.750 108.800 -0.335 0.000 2.483 53 G HA2 -0.211 3.749 3.960 0.000 0.000 0.521 53 G HA3 -0.211 3.749 3.960 0.000 0.000 0.521 53 G C -0.479 174.142 174.900 -0.465 0.000 1.278 53 G CA -0.411 44.498 45.100 -0.318 0.000 0.965 53 G HN 0.461 nan 8.290 nan 0.000 0.504 54 F N 0.656 120.722 119.950 0.193 0.000 2.791 54 F HA 0.327 4.854 4.527 0.000 0.000 0.316 54 F C 0.892 176.756 175.800 0.105 0.000 1.134 54 F CA -0.587 57.493 58.000 0.134 0.000 1.222 54 F CB 0.793 39.833 39.000 0.065 0.000 1.034 54 F HN 0.406 nan 8.300 nan 0.000 0.516 55 D N 1.320 121.880 120.400 0.266 0.000 2.533 55 D HA 0.055 4.695 4.640 0.000 0.000 0.236 55 D C 1.378 177.713 176.300 0.059 0.000 1.137 55 D CA 0.462 54.569 54.000 0.179 0.000 0.867 55 D CB 1.525 42.478 40.800 0.255 0.000 1.170 55 D HN 0.314 nan 8.370 nan 0.000 0.474 56 A N 3.958 126.795 122.820 0.027 0.000 2.172 56 A HA -0.018 4.302 4.320 0.000 0.000 0.216 56 A C 2.077 179.620 177.584 -0.069 0.000 1.154 56 A CA 1.521 53.539 52.037 -0.032 0.000 0.701 56 A CB -0.268 18.716 19.000 -0.028 0.000 0.789 56 A HN 0.648 nan 8.150 nan 0.000 0.465 57 A N 0.774 123.564 122.820 -0.050 0.000 1.940 57 A HA -0.250 4.070 4.320 0.000 0.000 0.219 57 A C 2.128 179.620 177.584 -0.153 0.000 1.176 57 A CA 1.633 53.632 52.037 -0.062 0.000 0.631 57 A CB -0.709 18.295 19.000 0.008 0.000 0.814 57 A HN 0.807 nan 8.150 nan 0.000 0.446 58 Q N -0.054 119.553 119.800 -0.322 0.000 2.376 58 Q HA -0.136 4.204 4.340 0.000 0.000 0.211 58 Q C 1.656 177.550 176.000 -0.176 0.000 0.986 58 Q CA 1.566 57.105 55.803 -0.441 0.000 0.886 58 Q CB -0.708 27.518 28.738 -0.854 0.000 0.927 58 Q HN 0.643 nan 8.270 nan 0.000 0.457 59 L N 0.722 121.859 121.223 -0.143 0.000 2.141 59 L HA -0.155 4.185 4.340 0.000 0.000 0.209 59 L C 1.698 178.533 176.870 -0.058 0.000 1.094 59 L CA 1.050 55.841 54.840 -0.081 0.000 0.763 59 L CB -0.324 41.666 42.059 -0.115 0.000 0.908 59 L HN 0.200 nan 8.230 nan 0.000 0.437 60 D N -0.351 119.994 120.400 -0.092 0.000 2.162 60 D HA -0.151 4.489 4.640 0.000 0.000 0.203 60 D C 2.083 178.300 176.300 -0.138 0.000 0.967 60 D CA 0.830 54.779 54.000 -0.085 0.000 0.840 60 D CB 0.118 40.876 40.800 -0.070 0.000 0.972 60 D HN 0.309 nan 8.370 nan 0.000 0.482 61 E N -0.708 119.341 120.200 -0.252 0.000 2.152 61 E HA -0.064 4.286 4.350 0.000 0.000 0.192 61 E C -0.100 176.138 176.600 -0.603 0.000 0.983 61 E CA 0.445 56.564 56.400 -0.468 0.000 0.818 61 E CB 0.215 29.518 29.700 -0.662 0.000 0.758 61 E HN 0.209 nan 8.360 nan 0.000 0.467 62 F N 0.646 120.531 119.950 -0.109 0.000 2.366 62 F HA 0.273 4.801 4.527 0.000 0.000 0.357 62 F C 0.167 175.884 175.800 -0.138 0.000 1.107 62 F CA -0.804 57.122 58.000 -0.124 0.000 1.208 62 F CB 1.015 39.765 39.000 -0.415 0.000 1.464 62 F HN -0.375 nan 8.300 nan 0.000 0.501 63 K N 2.532 122.978 120.400 0.077 0.000 2.715 63 K HA 0.384 4.704 4.320 0.000 0.000 0.248 63 K C 0.435 177.008 176.600 -0.045 0.000 1.276 63 K CA -0.114 56.199 56.287 0.043 0.000 1.209 63 K CB -0.415 32.113 32.500 0.047 0.000 1.509 63 K HN 0.558 nan 8.250 nan 0.000 0.261 64 A N 0.735 123.395 122.820 -0.266 0.000 2.386 64 A HA 0.066 4.386 4.320 0.000 0.000 0.246 64 A C 0.553 177.916 177.584 -0.368 0.000 1.089 64 A CA -0.148 51.499 52.037 -0.650 0.000 0.790 64 A CB 0.308 18.669 19.000 -1.066 0.000 1.042 64 A HN 0.577 nan 8.150 nan 0.000 0.497 65 D N -1.085 119.144 120.400 -0.285 0.000 2.271 65 D HA 0.155 4.795 4.640 0.000 0.000 0.206 65 D C 0.095 176.317 176.300 -0.131 0.000 0.967 65 D CA 1.252 55.189 54.000 -0.104 0.000 0.867 65 D CB 0.587 41.402 40.800 0.024 0.000 0.960 65 D HN 0.262 nan 8.370 nan 0.000 0.509 66 V N 0.082 119.811 119.914 -0.308 0.000 3.023 66 V HA 0.259 4.379 4.120 0.000 0.000 0.294 66 V C -2.055 173.747 176.094 -0.488 0.000 1.324 66 V CA -0.852 61.310 62.300 -0.230 0.000 0.979 66 V CB 1.824 33.624 31.823 -0.038 0.000 1.093 66 V HN -0.102 nan 8.190 nan 0.000 0.434 67 Y N 4.510 124.838 120.300 0.046 0.000 2.335 67 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 67 Y C 0.249 176.184 175.900 0.060 0.000 0.987 67 Y CA -0.725 57.411 58.100 0.061 0.000 1.140 67 Y CB 1.872 40.401 38.460 0.116 0.000 1.173 67 Y HN 0.422 nan 8.280 nan 0.000 0.486 68 V N 6.092 126.025 119.914 0.031 0.000 2.364 68 V HA 0.313 4.433 4.120 0.000 0.000 0.272 68 V C 0.055 176.202 176.094 0.088 0.000 1.036 68 V CA -0.712 61.582 62.300 -0.010 0.000 0.880 68 V CB 0.671 32.321 31.823 -0.289 0.000 0.991 68 V HN 0.603 nan 8.190 nan 0.000 0.460 69 I N 4.146 124.836 120.570 0.200 0.000 2.336 69 I HA 0.556 4.726 4.170 0.000 0.000 0.292 69 I C 0.998 177.210 176.117 0.158 0.000 0.991 69 I CA -0.028 61.407 61.300 0.225 0.000 1.227 69 I CB 1.571 39.799 38.000 0.380 0.000 1.366 69 I HN 0.695 nan 8.210 nan 0.000 0.466 70 G N 3.297 112.182 108.800 0.142 0.000 2.451 70 G HA2 0.121 4.081 3.960 0.000 0.000 0.303 70 G HA3 0.121 4.081 3.960 0.000 0.000 0.303 70 G C 0.641 175.611 174.900 0.116 0.000 1.166 70 G CA -0.407 44.775 45.100 0.136 0.000 0.884 70 G HN 0.638 nan 8.290 nan 0.000 0.514 71 N N -0.178 118.586 118.700 0.107 0.000 2.165 71 N HA -0.226 4.514 4.740 0.000 0.000 0.200 71 N C 2.281 177.856 175.510 0.108 0.000 0.991 71 N CA 1.609 54.728 53.050 0.116 0.000 0.904 71 N CB -0.503 38.065 38.487 0.135 0.000 1.068 71 N HN 0.292 nan 8.380 nan 0.000 0.530 72 V N 0.291 120.254 119.914 0.082 0.000 2.759 72 V HA 0.045 4.166 4.120 0.000 0.000 0.256 72 V C 0.838 176.900 176.094 -0.053 0.000 1.080 72 V CA 1.025 63.343 62.300 0.030 0.000 1.101 72 V CB -0.860 30.997 31.823 0.057 0.000 0.698 72 V HN 0.399 nan 8.190 nan 0.000 0.477 73 A N 1.328 124.145 122.820 -0.006 0.000 2.407 73 A HA 0.538 4.859 4.320 0.000 0.000 0.248 73 A C 0.131 177.674 177.584 -0.067 0.000 1.082 73 A CA 0.087 52.079 52.037 -0.074 0.000 0.785 73 A CB 0.172 19.224 19.000 0.086 0.000 1.020 73 A HN 0.712 nan 8.150 nan 0.000 0.489 74 K N 1.268 121.466 120.400 -0.337 0.000 2.575 74 K HA 0.484 4.804 4.320 0.000 0.000 0.279 74 K C -1.051 175.119 176.600 -0.717 0.000 0.969 74 K CA -1.167 54.783 56.287 -0.563 0.000 0.868 74 K CB 0.855 33.179 32.500 -0.293 0.000 1.457 74 K HN 0.474 nan 8.250 nan 0.000 0.426 75 R N 0.571 120.575 120.500 -0.827 0.000 2.570 75 R HA 0.417 4.757 4.340 0.000 0.000 0.277 75 R C 0.615 176.728 176.300 -0.310 0.000 1.039 75 R CA 1.176 56.962 56.100 -0.523 0.000 1.065 75 R CB -0.023 30.055 30.300 -0.370 0.000 0.964 75 R HN 0.985 nan 8.270 nan 0.000 0.428 79 V N 1.108 121.043 119.914 0.034 0.000 2.453 79 V HA -0.129 3.991 4.120 0.000 0.000 0.247 79 V C 1.995 178.048 176.094 -0.069 0.000 1.048 79 V CA 1.603 63.901 62.300 -0.003 0.000 1.049 79 V CB -0.066 31.808 31.823 0.085 0.000 0.672 79 V HN 0.129 nan 8.190 nan 0.000 0.457 80 V N 0.047 119.919 119.914 -0.071 0.000 2.295 80 V HA -0.169 3.951 4.120 0.000 0.000 0.246 80 V C 2.668 178.684 176.094 -0.130 0.000 1.049 80 V CA 2.127 64.358 62.300 -0.114 0.000 1.024 80 V CB -0.741 30.974 31.823 -0.180 0.000 0.648 80 V HN 0.536 nan 8.190 nan 0.000 0.447 81 E N 0.432 120.564 120.200 -0.114 0.000 2.077 81 E HA -0.180 4.170 4.350 0.000 0.000 0.193 81 E C 2.359 178.911 176.600 -0.079 0.000 0.989 81 E CA 1.574 57.919 56.400 -0.092 0.000 0.800 81 E CB -0.642 29.013 29.700 -0.076 0.000 0.746 81 E HN 0.566 nan 8.360 nan 0.000 0.452 82 A N 1.262 124.031 122.820 -0.084 0.000 1.877 82 A HA -0.165 4.156 4.320 0.000 0.000 0.216 82 A C 2.393 179.908 177.584 -0.114 0.000 1.186 82 A CA 1.327 53.312 52.037 -0.088 0.000 0.620 82 A CB -0.780 18.165 19.000 -0.092 0.000 0.822 82 A HN 0.190 nan 8.150 nan 0.000 0.443 83 I N 0.087 120.554 120.570 -0.172 0.000 2.113 83 I HA -0.333 3.837 4.170 0.000 0.000 0.242 83 I C 2.385 178.459 176.117 -0.072 0.000 1.064 83 I CA 1.576 62.766 61.300 -0.184 0.000 1.320 83 I CB -0.418 37.425 38.000 -0.262 0.000 1.028 83 I HN 0.319 nan 8.210 nan 0.000 0.406 84 L N -0.040 121.132 121.223 -0.085 0.000 2.093 84 L HA -0.184 4.156 4.340 0.000 0.000 0.208 84 L C 2.273 179.148 176.870 0.009 0.000 1.085 84 L CA 1.260 56.094 54.840 -0.011 0.000 0.755 84 L CB -0.951 41.096 42.059 -0.019 0.000 0.904 84 L HN 0.374 nan 8.230 nan 0.000 0.435 85 N N 0.579 119.269 118.700 -0.017 0.000 2.142 85 N HA -0.084 4.656 4.740 0.000 0.000 0.186 85 N C 1.884 177.392 175.510 -0.003 0.000 1.023 85 N CA 1.157 54.201 53.050 -0.010 0.000 0.852 85 N CB -0.077 38.397 38.487 -0.021 0.000 0.998 85 N HN 0.308 nan 8.380 nan 0.000 0.424 86 L N -0.044 121.173 121.223 -0.010 0.000 2.554 86 L HA 0.137 4.477 4.340 0.000 0.000 0.226 86 L C 0.947 177.830 176.870 0.021 0.000 1.137 86 L CA 0.170 55.009 54.840 -0.001 0.000 0.863 86 L CB -0.308 41.740 42.059 -0.018 0.000 0.985 86 L HN 0.168 nan 8.230 nan 0.000 0.451 87 G N 1.021 109.844 108.800 0.038 0.000 2.272 87 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 87 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 87 G C 0.058 175.008 174.900 0.084 0.000 1.067 87 G CA -0.138 44.999 45.100 0.062 0.000 0.902 87 G HN 0.221 nan 8.290 nan 0.000 0.500 88 L N 0.050 121.340 121.223 0.111 0.000 2.395 88 L HA 0.382 4.722 4.340 0.000 0.000 0.269 88 L C -1.570 175.445 176.870 0.242 0.000 1.133 88 L CA -2.136 52.805 54.840 0.169 0.000 0.812 88 L CB 0.870 43.014 42.059 0.142 0.000 1.125 88 L HN -0.061 nan 8.230 nan 0.000 0.452 89 P HA 0.074 nan 4.420 nan 0.000 0.267 89 P C -1.535 175.923 177.300 0.264 0.000 1.209 89 P CA 0.303 63.485 63.100 0.137 0.000 0.763 89 P CB 0.179 31.933 31.700 0.090 0.000 0.816 90 Y N 2.197 122.529 120.300 0.054 0.000 2.588 90 Y HA 0.858 5.408 4.550 0.000 0.000 0.343 90 Y C -1.370 174.522 175.900 -0.014 0.000 1.065 90 Y CA -1.566 56.565 58.100 0.052 0.000 1.038 90 Y CB 1.519 39.996 38.460 0.029 0.000 1.297 90 Y HN 0.299 nan 8.280 nan 0.000 0.467 91 I N 2.202 122.921 120.570 0.248 0.000 2.828 91 I HA 0.390 4.560 4.170 0.000 0.000 0.295 91 I C -0.885 175.459 176.117 0.379 0.000 1.459 91 I CA -0.695 60.739 61.300 0.224 0.000 1.015 91 I CB 2.449 40.551 38.000 0.171 0.000 1.345 91 I HN 1.028 nan 8.210 nan 0.000 0.449 92 S N 3.938 119.863 115.700 0.375 0.000 2.603 92 S HA 0.366 4.836 4.470 0.000 0.000 0.268 92 S C 1.070 175.758 174.600 0.147 0.000 1.317 92 S CA 0.144 58.470 58.200 0.209 0.000 1.012 92 S CB 1.515 64.704 63.200 -0.018 0.000 0.926 92 S HN 0.901 nan 8.310 nan 0.000 0.539 93 G N 1.627 110.517 108.800 0.150 0.000 2.511 93 G HA2 -0.107 3.854 3.960 0.000 0.000 0.216 93 G HA3 -0.107 3.854 3.960 0.000 0.000 0.216 93 G C -1.031 174.018 174.900 0.250 0.000 1.218 93 G CA 0.894 46.121 45.100 0.211 0.000 0.788 93 G HN 0.657 nan 8.290 nan 0.000 0.560 94 P HA -0.161 nan 4.420 nan 0.000 0.216 94 P C 1.893 179.142 177.300 -0.085 0.000 1.157 94 P CA 1.758 64.964 63.100 0.177 0.000 0.880 94 P CB -0.078 31.583 31.700 -0.064 0.000 0.791 95 Q N -2.143 117.423 119.800 -0.389 0.000 2.079 95 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 95 Q C 2.076 178.033 176.000 -0.072 0.000 0.974 95 Q CA 1.311 56.940 55.803 -0.291 0.000 0.840 95 Q CB -0.609 28.000 28.738 -0.215 0.000 0.898 95 Q HN 0.211 nan 8.270 nan 0.000 0.430 96 W N 0.585 121.810 121.300 -0.125 0.000 2.355 96 W HA -0.243 4.417 4.660 0.000 0.000 0.309 96 W C 1.802 178.225 176.519 -0.160 0.000 1.206 96 W CA 1.364 58.631 57.345 -0.131 0.000 1.284 96 W CB -0.375 29.005 29.460 -0.133 0.000 1.145 96 W HN 0.256 nan 8.180 nan 0.000 0.502 97 L N 1.164 122.421 121.223 0.056 0.000 2.046 97 L HA -0.135 4.205 4.340 0.000 0.000 0.208 97 L C 2.762 179.436 176.870 -0.327 0.000 1.077 97 L CA 3.019 57.789 54.840 -0.118 0.000 0.747 97 L CB -1.466 40.629 42.059 0.059 0.000 0.896 97 L HN 0.169 nan 8.230 nan 0.000 0.432 98 S N -1.043 114.499 115.700 -0.263 0.000 2.368 98 S HA -0.211 4.260 4.470 0.000 0.000 0.224 98 S C 1.951 176.008 174.600 -0.904 0.000 1.029 98 S CA 1.582 59.465 58.200 -0.528 0.000 0.988 98 S CB -0.516 62.487 63.200 -0.328 0.000 0.838 98 S HN 0.601 nan 8.310 nan 0.000 0.462 99 E N 0.764 120.587 120.200 -0.630 0.000 2.106 99 E HA -0.097 4.253 4.350 0.000 0.000 0.192 99 E C 1.481 177.803 176.600 -0.463 0.000 0.984 99 E CA 1.280 57.393 56.400 -0.478 0.000 0.806 99 E CB -0.143 29.374 29.700 -0.305 0.000 0.750 99 E HN 0.714 nan 8.360 nan 0.000 0.458 100 N N -0.893 117.419 118.700 -0.648 0.000 2.392 100 N HA -0.011 4.729 4.740 0.000 0.000 0.177 100 N C 1.032 176.449 175.510 -0.155 0.000 1.066 100 N CA 0.237 52.989 53.050 -0.497 0.000 0.895 100 N CB 1.020 38.868 38.487 -1.063 0.000 0.988 100 N HN -0.084 nan 8.380 nan 0.000 0.457 101 V N -0.590 119.200 119.914 -0.207 0.000 3.442 101 V HA 0.117 4.237 4.120 0.000 0.000 0.205 101 V C 1.618 177.779 176.094 0.113 0.000 1.320 101 V CA 0.063 62.381 62.300 0.031 0.000 1.306 101 V CB -0.239 31.481 31.823 -0.172 0.000 1.267 101 V HN 0.039 nan 8.190 nan 0.000 0.538 102 L N 0.226 121.335 121.223 -0.190 0.000 2.093 102 L HA -0.136 4.204 4.340 0.000 0.000 0.208 102 L C 2.397 179.323 176.870 0.094 0.000 1.085 102 L CA 1.900 56.669 54.840 -0.118 0.000 0.755 102 L CB -0.784 41.165 42.059 -0.184 0.000 0.904 102 L HN 0.517 nan 8.230 nan 0.000 0.435 103 H N -1.295 117.699 119.070 -0.128 0.000 2.518 103 H HA -0.099 4.457 4.556 0.000 0.000 0.289 103 H C 1.851 177.021 175.328 -0.263 0.000 1.051 103 H CA 0.441 56.373 56.048 -0.193 0.000 1.280 103 H CB 0.120 29.744 29.762 -0.230 0.000 1.380 103 H HN 0.444 nan 8.280 nan 0.000 0.566 104 H N -0.543 118.520 119.070 -0.012 0.000 2.529 104 H HA 0.041 4.597 4.556 0.000 0.000 0.277 104 H C 0.281 175.403 175.328 -0.343 0.000 0.999 104 H CA 0.610 56.512 56.048 -0.243 0.000 1.256 104 H CB 0.282 29.751 29.762 -0.489 0.000 1.402 104 H HN 0.499 nan 8.280 nan 0.000 0.566 105 H N -1.466 117.699 119.070 0.157 0.000 2.616 105 H HA 0.067 4.623 4.556 0.000 0.000 0.353 105 H C -0.443 175.020 175.328 0.225 0.000 1.170 105 H CA -0.908 55.247 56.048 0.178 0.000 1.212 105 H CB 1.398 31.282 29.762 0.203 0.000 1.653 105 H HN 0.158 nan 8.280 nan 0.000 0.537 106 W N 4.073 125.474 121.300 0.168 0.000 2.546 106 W HA 0.295 4.955 4.660 0.000 0.000 0.323 106 W C -1.361 175.341 176.519 0.305 0.000 1.272 106 W CA -0.484 56.967 57.345 0.177 0.000 1.404 106 W CB -0.272 29.240 29.460 0.087 0.000 1.411 106 W HN 0.229 nan 8.180 nan 0.000 0.480 107 V N 8.561 128.821 119.914 0.578 0.000 2.439 107 V HA 0.201 4.321 4.120 0.000 0.000 0.282 107 V C 0.018 176.429 176.094 0.529 0.000 1.039 107 V CA -0.756 61.845 62.300 0.502 0.000 0.913 107 V CB 1.363 33.372 31.823 0.310 0.000 0.983 107 V HN 0.209 nan 8.190 nan 0.000 0.460 108 L N 5.220 126.731 121.223 0.480 0.000 2.283 108 L HA 0.630 4.971 4.340 0.000 0.000 0.281 108 L C 0.778 177.813 176.870 0.276 0.000 1.033 108 L CA 0.331 55.394 54.840 0.372 0.000 0.848 108 L CB 1.159 43.392 42.059 0.290 0.000 1.226 108 L HN 0.723 nan 8.230 nan 0.000 0.429 109 G N 2.444 111.391 108.800 0.246 0.000 2.348 109 G HA2 0.555 4.515 3.960 0.000 0.000 0.312 109 G HA3 0.555 4.515 3.960 0.000 0.000 0.312 109 G C -0.761 174.241 174.900 0.171 0.000 1.126 109 G CA -0.373 44.861 45.100 0.224 0.000 0.865 109 G HN 0.252 nan 8.290 nan 0.000 0.474 110 V N 2.252 122.269 119.914 0.172 0.000 2.293 110 V HA 0.597 4.717 4.120 0.000 0.000 0.275 110 V C 0.625 176.820 176.094 0.168 0.000 1.021 110 V CA -0.655 61.733 62.300 0.147 0.000 0.815 110 V CB 0.393 32.291 31.823 0.124 0.000 1.025 110 V HN 1.026 nan 8.190 nan 0.000 0.448 111 A N 3.605 126.513 122.820 0.145 0.000 2.256 111 A HA 1.052 5.372 4.320 0.000 0.000 0.318 111 A C 0.462 178.222 177.584 0.293 0.000 1.103 111 A CA 0.067 52.202 52.037 0.163 0.000 0.860 111 A CB 1.487 20.419 19.000 -0.114 0.000 1.182 111 A HN 1.662 nan 8.150 nan 0.000 0.501 112 G N -1.728 107.331 108.800 0.431 0.000 2.359 112 G HA2 0.411 4.371 3.960 0.000 0.000 0.314 112 G HA3 0.411 4.371 3.960 0.000 0.000 0.314 112 G C 0.215 175.340 174.900 0.375 0.000 1.364 112 G CA 0.631 46.015 45.100 0.472 0.000 0.978 112 G HN 1.618 nan 8.290 nan 0.000 0.615 113 T N -2.721 112.013 114.554 0.300 0.000 3.067 113 T HA 0.327 4.677 4.350 0.000 0.000 0.257 113 T C 0.723 175.426 174.700 0.006 0.000 1.105 113 T CA 1.499 63.710 62.100 0.185 0.000 1.104 113 T CB -0.005 68.950 68.868 0.145 0.000 0.925 113 T HN 0.720 nan 8.240 nan 0.000 0.498 114 H N -1.308 117.839 119.070 0.128 0.000 2.930 114 H HA 0.580 5.136 4.556 0.000 0.000 0.371 114 H C 0.878 176.279 175.328 0.122 0.000 1.169 114 H CA -0.296 55.821 56.048 0.114 0.000 1.157 114 H CB 1.697 31.521 29.762 0.103 0.000 1.789 114 H HN 0.160 nan 8.280 nan 0.000 0.547 115 G N 1.334 110.255 108.800 0.202 0.000 2.148 115 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 115 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 115 G C 1.157 176.138 174.900 0.135 0.000 0.981 115 G CA 0.674 45.874 45.100 0.167 0.000 0.670 115 G HN 0.607 nan 8.290 nan 0.000 0.528 116 K N -0.568 119.905 120.400 0.122 0.000 2.026 116 K HA -0.046 4.274 4.320 0.000 0.000 0.208 116 K C 2.712 179.369 176.600 0.096 0.000 1.048 116 K CA 1.855 58.212 56.287 0.116 0.000 0.929 116 K CB -0.293 32.277 32.500 0.116 0.000 0.713 116 K HN 0.363 nan 8.250 nan 0.000 0.439 117 T N 0.440 115.046 114.554 0.086 0.000 2.708 117 T HA -0.130 4.220 4.350 0.000 0.000 0.266 117 T C 1.884 176.635 174.700 0.086 0.000 1.037 117 T CA 1.820 63.970 62.100 0.083 0.000 1.146 117 T CB -0.327 68.587 68.868 0.075 0.000 0.865 117 T HN 0.276 nan 8.240 nan 0.000 0.435 118 T N 1.605 116.214 114.554 0.092 0.000 2.777 118 T HA -0.087 4.263 4.350 0.000 0.000 0.266 118 T C 2.304 177.008 174.700 0.008 0.000 1.040 118 T CA 1.538 63.694 62.100 0.093 0.000 1.141 118 T CB -0.598 68.335 68.868 0.108 0.000 0.868 118 T HN 0.381 nan 8.240 nan 0.000 0.444 119 T N 1.891 116.456 114.554 0.020 0.000 2.821 119 T HA 0.034 4.384 4.350 0.000 0.000 0.267 119 T C 2.381 177.063 174.700 -0.029 0.000 1.046 119 T CA 1.066 63.152 62.100 -0.023 0.000 1.139 119 T CB -0.458 68.419 68.868 0.015 0.000 0.871 119 T HN 0.406 nan 8.240 nan 0.000 0.454 120 A N 1.435 124.266 122.820 0.017 0.000 1.902 120 A HA 0.045 4.365 4.320 0.000 0.000 0.217 120 A C 1.872 179.445 177.584 -0.018 0.000 1.181 120 A CA 0.818 52.865 52.037 0.016 0.000 0.623 120 A CB -0.661 18.369 19.000 0.051 0.000 0.818 120 A HN 0.427 nan 8.150 nan 0.000 0.443 124 A N 0.308 123.150 122.820 0.037 0.000 1.892 124 A HA -0.278 4.042 4.320 0.000 0.000 0.218 124 A C 2.082 179.885 177.584 0.364 0.000 1.188 124 A CA 2.300 54.375 52.037 0.063 0.000 0.631 124 A CB -1.317 17.510 19.000 -0.288 0.000 0.822 124 A HN 0.743 nan 8.150 nan 0.000 0.447 125 W N 0.606 122.067 121.300 0.269 0.000 2.358 125 W HA -0.170 4.490 4.660 0.000 0.000 0.303 125 W C 1.780 178.389 176.519 0.150 0.000 1.208 125 W CA 1.948 59.441 57.345 0.245 0.000 1.274 125 W CB -0.154 29.453 29.460 0.244 0.000 1.138 125 W HN 0.207 nan 8.180 nan 0.000 0.515 126 V N 1.425 121.306 119.914 -0.056 0.000 2.343 126 V HA -0.331 3.789 4.120 0.000 0.000 0.247 126 V C 2.361 178.340 176.094 -0.192 0.000 1.051 126 V CA 1.645 63.823 62.300 -0.202 0.000 1.036 126 V CB -1.112 30.637 31.823 -0.124 0.000 0.654 126 V HN 0.094 nan 8.190 nan 0.000 0.451 127 L N -0.042 121.102 121.223 -0.132 0.000 2.046 127 L HA -0.149 4.191 4.340 0.000 0.000 0.208 127 L C 2.478 179.281 176.870 -0.113 0.000 1.077 127 L CA 2.082 56.830 54.840 -0.153 0.000 0.747 127 L CB -0.917 41.052 42.059 -0.150 0.000 0.896 127 L HN 0.451 nan 8.230 nan 0.000 0.432 128 E N -1.224 118.947 120.200 -0.049 0.000 2.072 128 E HA -0.295 4.055 4.350 0.000 0.000 0.191 128 E C 2.272 178.706 176.600 -0.277 0.000 0.985 128 E CA 1.255 57.634 56.400 -0.035 0.000 0.801 128 E CB -0.468 29.368 29.700 0.226 0.000 0.750 128 E HN 0.481 nan 8.360 nan 0.000 0.452 129 Y N -0.025 119.846 120.300 -0.715 0.000 2.333 129 Y HA -0.027 4.523 4.550 0.000 0.000 0.290 129 Y C 1.873 177.553 175.900 -0.366 0.000 1.144 129 Y CA 1.477 59.147 58.100 -0.717 0.000 1.228 129 Y CB -0.205 37.670 38.460 -0.976 0.000 0.985 129 Y HN 0.169 nan 8.280 nan 0.000 0.542 130 A N -0.981 121.705 122.820 -0.224 0.000 2.251 130 A HA 0.382 4.702 4.320 0.000 0.000 0.209 130 A C 1.804 179.278 177.584 -0.183 0.000 1.187 130 A CA 0.766 52.688 52.037 -0.191 0.000 0.823 130 A CB -0.931 17.983 19.000 -0.144 0.000 0.846 130 A HN 0.816 nan 8.150 nan 0.000 0.486 131 G N -1.153 107.542 108.800 -0.174 0.000 2.159 131 G HA2 -0.198 3.763 3.960 0.000 0.000 0.227 131 G HA3 -0.198 3.763 3.960 0.000 0.000 0.227 131 G C 0.550 175.422 174.900 -0.047 0.000 0.986 131 G CA 0.255 45.289 45.100 -0.111 0.000 0.651 131 G HN 0.450 nan 8.290 nan 0.000 0.523 132 L N 0.474 121.667 121.223 -0.050 0.000 2.611 132 L HA 0.496 4.836 4.340 0.000 0.000 0.229 132 L C 2.012 178.944 176.870 0.104 0.000 1.137 132 L CA 0.286 55.141 54.840 0.024 0.000 0.901 132 L CB -0.164 41.827 42.059 -0.114 0.000 1.098 132 L HN 1.002 nan 8.230 nan 0.000 0.456 133 A N 1.067 123.933 122.820 0.077 0.000 2.311 133 A HA -0.163 4.157 4.320 0.000 0.000 0.284 133 A C -2.012 175.647 177.584 0.124 0.000 1.409 133 A CA -0.142 51.962 52.037 0.112 0.000 0.764 133 A CB -1.730 17.323 19.000 0.089 0.000 1.095 133 A HN 0.260 nan 8.150 nan 0.000 0.369 134 P HA 0.372 nan 4.420 nan 0.000 0.272 134 P C 0.729 178.012 177.300 -0.028 0.000 1.230 134 P CA 0.688 63.849 63.100 0.102 0.000 0.788 134 P CB 0.726 32.483 31.700 0.095 0.000 0.949 135 G N 1.079 109.752 108.800 -0.212 0.000 2.476 135 G HA2 0.621 4.581 3.960 0.000 0.000 0.286 135 G HA3 0.621 4.581 3.960 0.000 0.000 0.286 135 G C -0.999 173.274 174.900 -1.044 0.000 1.177 135 G CA -0.527 44.184 45.100 -0.649 0.000 0.870 135 G HN 0.552 nan 8.290 nan 0.000 0.528 136 F N -1.125 118.136 119.950 -1.148 0.000 2.713 136 F HA 0.720 5.247 4.527 0.000 0.000 0.311 136 F C -1.581 173.916 175.800 -0.505 0.000 1.141 136 F CA -1.661 55.758 58.000 -0.968 0.000 0.939 136 F CB 1.956 40.650 39.000 -0.509 0.000 1.325 136 F HN 0.517 nan 8.300 nan 0.000 0.453 137 L N 3.558 124.859 121.223 0.129 0.000 2.491 137 L HA 0.709 5.049 4.340 0.000 0.000 0.267 137 L C -1.780 175.262 176.870 0.288 0.000 0.971 137 L CA -0.377 54.611 54.840 0.247 0.000 0.857 137 L CB 1.371 43.606 42.059 0.295 0.000 1.226 137 L HN 0.766 nan 8.230 nan 0.000 0.408 138 I N 2.668 123.404 120.570 0.277 0.000 2.934 138 I HA 0.413 4.583 4.170 0.000 0.000 0.306 138 I C 0.819 177.047 176.117 0.185 0.000 1.110 138 I CA -0.851 60.570 61.300 0.201 0.000 1.019 138 I CB 2.240 40.307 38.000 0.111 0.000 1.227 138 I HN 0.634 nan 8.210 nan 0.000 0.434 139 G N 2.212 111.103 108.800 0.151 0.000 3.581 139 G HA2 0.558 4.518 3.960 0.000 0.000 0.255 139 G HA3 0.558 4.518 3.960 0.000 0.000 0.255 139 G C 0.126 175.083 174.900 0.095 0.000 1.121 139 G CA 0.041 45.218 45.100 0.129 0.000 1.739 139 G HN 1.020 nan 8.290 nan 0.000 0.646 140 G N -1.161 107.699 108.800 0.101 0.000 2.358 140 G HA2 0.283 4.243 3.960 0.000 0.000 0.303 140 G HA3 0.283 4.243 3.960 0.000 0.000 0.303 140 G C -0.965 173.990 174.900 0.091 0.000 1.537 140 G CA -0.817 44.332 45.100 0.081 0.000 0.928 140 G HN 0.549 nan 8.290 nan 0.000 0.656 141 V N 2.506 122.469 119.914 0.082 0.000 2.403 141 V HA 0.284 4.404 4.120 0.000 0.000 0.265 141 V C -1.537 174.602 176.094 0.075 0.000 1.034 141 V CA -0.813 61.544 62.300 0.095 0.000 1.036 141 V CB 0.492 32.363 31.823 0.079 0.000 1.032 141 V HN 0.573 nan 8.190 nan 0.000 0.478 142 P HA 0.117 nan 4.420 nan 0.000 0.268 142 P C 0.728 178.043 177.300 0.025 0.000 1.204 142 P CA -0.120 63.031 63.100 0.085 0.000 0.768 142 P CB 1.012 32.807 31.700 0.157 0.000 0.842 143 E N 2.823 122.942 120.200 -0.135 0.000 2.160 143 E HA -0.225 4.125 4.350 0.000 0.000 0.195 143 E C 1.073 177.493 176.600 -0.300 0.000 0.991 143 E CA 1.718 57.981 56.400 -0.228 0.000 0.810 143 E CB -0.572 28.921 29.700 -0.345 0.000 0.742 143 E HN 0.431 nan 8.360 nan 0.000 0.466 144 N N -1.460 116.980 118.700 -0.433 0.000 2.459 144 N HA 0.040 4.780 4.740 0.000 0.000 0.181 144 N C -0.539 174.616 175.510 -0.592 0.000 1.046 144 N CA 0.441 53.060 53.050 -0.718 0.000 0.904 144 N CB 0.166 37.924 38.487 -1.215 0.000 0.964 144 N HN 0.052 nan 8.380 nan 0.000 0.444 145 F N -2.377 117.548 119.950 -0.042 0.000 2.618 145 F HA 0.478 5.005 4.527 0.000 0.000 0.332 145 F C 1.544 177.384 175.800 0.066 0.000 1.061 145 F CA -1.270 56.784 58.000 0.090 0.000 0.974 145 F CB 0.910 40.047 39.000 0.229 0.000 1.310 145 F HN -0.251 nan 8.300 nan 0.000 0.491 146 G N -0.283 108.697 108.800 0.300 0.000 2.813 146 G HA2 0.295 4.255 3.960 0.000 0.000 0.209 146 G HA3 0.295 4.255 3.960 0.000 0.000 0.209 146 G C -0.445 174.557 174.900 0.171 0.000 1.150 146 G CA 0.524 45.728 45.100 0.174 0.000 0.785 146 G HN 0.382 nan 8.290 nan 0.000 0.535 147 V N -0.577 119.485 119.914 0.247 0.000 3.147 147 V HA 0.558 4.678 4.120 0.000 0.000 0.306 147 V C 0.886 177.142 176.094 0.270 0.000 1.209 147 V CA 0.201 62.613 62.300 0.187 0.000 1.023 147 V CB 2.089 33.982 31.823 0.117 0.000 1.059 147 V HN 0.171 nan 8.190 nan 0.000 0.435 148 S N 2.828 118.646 115.700 0.196 0.000 2.517 148 S HA 0.623 5.093 4.470 0.000 0.000 0.214 148 S C 0.331 175.100 174.600 0.282 0.000 0.991 148 S CA 0.474 58.829 58.200 0.259 0.000 0.906 148 S CB 0.384 63.675 63.200 0.152 0.000 0.789 148 S HN 1.978 nan 8.310 nan 0.000 0.513 149 A N 1.451 124.277 122.820 0.010 0.000 2.517 149 A HA 0.806 5.126 4.320 0.000 0.000 0.297 149 A C -0.609 176.677 177.584 -0.498 0.000 1.050 149 A CA -1.138 50.737 52.037 -0.271 0.000 0.694 149 A CB 1.368 20.316 19.000 -0.087 0.000 1.277 149 A HN 0.649 nan 8.150 nan 0.000 0.400 150 R N 1.687 121.708 120.500 -0.797 0.000 2.692 150 R HA 0.709 5.049 4.340 0.000 0.000 0.269 150 R C -1.737 174.295 176.300 -0.447 0.000 1.030 150 R CA -0.909 54.849 56.100 -0.569 0.000 0.882 150 R CB 0.722 30.628 30.300 -0.657 0.000 1.250 150 R HN 0.510 nan 8.270 nan 0.000 0.465 151 L N 1.257 122.361 121.223 -0.199 0.000 2.466 151 L HA 0.415 4.755 4.340 0.000 0.000 0.257 151 L C -1.898 174.887 176.870 -0.142 0.000 1.189 151 L CA -2.158 52.635 54.840 -0.079 0.000 0.813 151 L CB 0.663 42.725 42.059 0.005 0.000 1.118 151 L HN 0.473 nan 8.230 nan 0.000 0.471 152 P HA 0.062 nan 4.420 nan 0.000 0.269 152 P C -0.962 176.344 177.300 0.011 0.000 1.209 152 P CA 0.022 63.105 63.100 -0.028 0.000 0.776 152 P CB 0.609 32.337 31.700 0.047 0.000 0.876 153 Q N -0.046 119.771 119.800 0.028 0.000 2.926 153 Q HA 0.379 4.719 4.340 0.000 0.000 0.186 153 Q C -0.219 175.810 176.000 0.049 0.000 1.066 153 Q CA -0.666 55.160 55.803 0.038 0.000 0.821 153 Q CB 0.246 29.012 28.738 0.046 0.000 2.959 153 Q HN 0.275 nan 8.270 nan 0.000 0.406 154 T N 3.361 117.941 114.554 0.044 0.000 2.743 154 T HA 0.315 4.665 4.350 0.000 0.000 0.293 154 T C -2.388 172.336 174.700 0.040 0.000 0.945 154 T CA -1.160 60.963 62.100 0.038 0.000 1.030 154 T CB 0.728 69.613 68.868 0.028 0.000 0.912 154 T HN 0.217 nan 8.240 nan 0.000 0.483 155 P HA 0.309 nan 4.420 nan 0.000 0.274 155 P C 0.840 178.149 177.300 0.015 0.000 1.231 155 P CA -0.573 62.550 63.100 0.038 0.000 0.790 155 P CB 0.865 32.597 31.700 0.053 0.000 0.951 156 R N 0.840 121.337 120.500 -0.004 0.000 2.152 156 R HA -0.114 4.226 4.340 0.000 0.000 0.232 156 R C 1.075 177.366 176.300 -0.014 0.000 1.117 156 R CA 1.396 57.485 56.100 -0.018 0.000 0.981 156 R CB 0.014 30.287 30.300 -0.046 0.000 0.870 156 R HN 0.613 nan 8.270 nan 0.000 0.451 157 Q N -0.276 119.519 119.800 -0.009 0.000 2.186 157 Q HA 0.065 4.405 4.340 0.000 0.000 0.241 157 Q C -0.994 175.007 176.000 0.003 0.000 0.849 157 Q CA -0.038 55.761 55.803 -0.006 0.000 1.053 157 Q CB 0.991 29.722 28.738 -0.012 0.000 1.146 157 Q HN 0.009 nan 8.270 nan 0.000 0.475 158 D N -0.270 120.134 120.400 0.007 0.000 3.117 158 D HA 0.077 4.717 4.640 0.000 0.000 0.241 158 D C -2.105 174.201 176.300 0.009 0.000 1.385 158 D CA -1.261 52.744 54.000 0.008 0.000 0.855 158 D CB 1.025 41.832 40.800 0.011 0.000 1.498 158 D HN -0.115 nan 8.370 nan 0.000 0.584 159 P HA -0.166 nan 4.420 nan 0.000 0.218 159 P C 0.647 177.952 177.300 0.008 0.000 1.152 159 P CA 1.047 64.151 63.100 0.007 0.000 0.857 159 P CB 0.334 32.036 31.700 0.004 0.000 0.787 160 N N -0.462 118.241 118.700 0.005 0.000 2.421 160 N HA 0.034 4.774 4.740 0.000 0.000 0.201 160 N C 0.304 175.817 175.510 0.004 0.000 1.198 160 N CA 0.221 53.273 53.050 0.004 0.000 0.838 160 N CB -0.207 38.281 38.487 0.002 0.000 1.011 160 N HN 0.304 nan 8.380 nan 0.000 0.463 161 S N -1.460 114.244 115.700 0.007 0.000 2.625 161 S HA 0.423 4.894 4.470 0.000 0.000 0.271 161 S C -1.360 173.250 174.600 0.016 0.000 1.161 161 S CA -1.023 57.182 58.200 0.007 0.000 0.820 161 S CB 2.049 65.251 63.200 0.003 0.000 1.137 161 S HN -0.165 nan 8.310 nan 0.000 0.470 162 Q N 1.451 121.262 119.800 0.018 0.000 2.257 162 Q HA 0.465 4.805 4.340 0.000 0.000 0.255 162 Q C 0.038 176.064 176.000 0.044 0.000 0.920 162 Q CA -0.380 55.447 55.803 0.039 0.000 0.927 162 Q CB 1.574 30.344 28.738 0.053 0.000 1.229 162 Q HN 0.795 nan 8.270 nan 0.000 0.433 163 S N 3.590 119.327 115.700 0.061 0.000 2.599 163 S HA -0.016 4.454 4.470 0.000 0.000 0.303 163 S C -1.400 173.231 174.600 0.052 0.000 1.267 163 S CA -0.604 57.634 58.200 0.063 0.000 1.055 163 S CB 0.329 63.611 63.200 0.136 0.000 0.790 163 S HN 0.409 nan 8.310 nan 0.000 0.500 164 P HA 0.187 nan 4.420 nan 0.000 0.255 164 P C -0.449 176.841 177.300 -0.017 0.000 1.248 164 P CA 0.175 63.203 63.100 -0.120 0.000 0.807 164 P CB 0.000 31.456 31.700 -0.407 0.000 1.150 165 F N 0.461 120.536 119.950 0.208 0.000 2.421 165 F HA 0.508 5.035 4.527 0.000 0.000 0.337 165 F C 0.134 176.030 175.800 0.161 0.000 1.105 165 F CA -1.035 57.053 58.000 0.146 0.000 1.049 165 F CB 0.958 39.934 39.000 -0.040 0.000 1.139 165 F HN -0.255 nan 8.300 nan 0.000 0.479 166 F N 2.970 123.083 119.950 0.272 0.000 2.617 166 F HA 0.626 5.154 4.527 0.000 0.000 0.325 166 F C -1.433 174.468 175.800 0.167 0.000 1.179 166 F CA -0.891 57.184 58.000 0.125 0.000 0.965 166 F CB 1.181 40.178 39.000 -0.005 0.000 1.232 166 F HN 0.123 nan 8.300 nan 0.000 0.461 167 V N 7.439 127.389 119.914 0.059 0.000 2.394 167 V HA 0.468 4.588 4.120 0.000 0.000 0.282 167 V C -0.286 175.936 176.094 0.213 0.000 1.031 167 V CA -0.601 61.794 62.300 0.158 0.000 0.881 167 V CB 1.501 33.359 31.823 0.059 0.000 0.982 167 V HN 0.670 nan 8.190 nan 0.000 0.451 168 I N 3.247 123.976 120.570 0.265 0.000 2.582 168 I HA 0.457 4.628 4.170 0.000 0.000 0.292 168 I C 0.118 176.356 176.117 0.201 0.000 1.066 168 I CA -0.621 60.823 61.300 0.240 0.000 1.053 168 I CB 2.105 40.174 38.000 0.116 0.000 1.241 168 I HN 0.839 nan 8.210 nan 0.000 0.421 169 E N 6.617 126.941 120.200 0.205 0.000 2.328 169 E HA 0.335 4.685 4.350 0.000 0.000 0.265 169 E C -0.806 175.954 176.600 0.267 0.000 1.057 169 E CA -0.326 56.196 56.400 0.203 0.000 0.916 169 E CB 0.902 30.707 29.700 0.175 0.000 0.993 169 E HN 0.619 nan 8.360 nan 0.000 0.446 170 A N 5.366 128.365 122.820 0.299 0.000 2.582 170 A HA 0.160 4.480 4.320 0.000 0.000 0.336 170 A C -0.476 177.321 177.584 0.355 0.000 1.445 170 A CA -0.752 51.554 52.037 0.449 0.000 0.997 170 A CB 0.323 19.587 19.000 0.440 0.000 1.148 170 A HN 0.763 nan 8.150 nan 0.000 0.514 171 D N 1.703 122.221 120.400 0.196 0.000 2.414 171 D HA 0.041 4.681 4.640 0.000 0.000 0.242 171 D C 1.325 177.522 176.300 -0.172 0.000 1.129 171 D CA 0.174 54.181 54.000 0.012 0.000 0.885 171 D CB 0.928 41.650 40.800 -0.131 0.000 1.198 171 D HN 0.640 nan 8.370 nan 0.000 0.437 172 E N 3.468 123.587 120.200 -0.134 0.000 2.452 172 E HA -0.110 4.240 4.350 0.000 0.000 0.197 172 E C 0.321 176.767 176.600 -0.258 0.000 1.022 172 E CA -0.258 55.922 56.400 -0.366 0.000 0.890 172 E CB -0.419 29.360 29.700 0.130 0.000 0.918 172 E HN 0.556 nan 8.360 nan 0.000 0.496 173 Y N 2.980 123.126 120.300 -0.257 0.000 2.459 173 Y HA 0.005 4.555 4.550 0.000 0.000 0.349 173 Y C 0.330 176.076 175.900 -0.257 0.000 1.266 173 Y CA -0.122 57.850 58.100 -0.213 0.000 1.483 173 Y CB 0.369 38.714 38.460 -0.191 0.000 1.362 173 Y HN -0.135 nan 8.280 nan 0.000 0.628 174 D N 1.845 121.831 120.400 -0.689 0.000 2.478 174 D HA -0.068 4.572 4.640 0.000 0.000 0.234 174 D C 0.991 177.126 176.300 -0.274 0.000 1.154 174 D CA 0.708 54.410 54.000 -0.497 0.000 0.874 174 D CB 0.988 41.438 40.800 -0.583 0.000 1.198 174 D HN 0.692 nan 8.370 nan 0.000 0.455 175 T N 0.289 114.690 114.554 -0.256 0.000 2.737 175 T HA 0.192 4.542 4.350 0.000 0.000 0.265 175 T C 0.679 175.221 174.700 -0.263 0.000 1.038 175 T CA 1.367 63.340 62.100 -0.213 0.000 1.144 175 T CB 0.146 68.928 68.868 -0.143 0.000 0.866 175 T HN 0.668 nan 8.240 nan 0.000 0.434 176 A N -0.167 122.418 122.820 -0.391 0.000 2.483 176 A HA 0.514 4.834 4.320 0.000 0.000 0.294 176 A C 0.262 177.550 177.584 -0.493 0.000 1.077 176 A CA -0.449 51.279 52.037 -0.515 0.000 0.633 176 A CB -0.441 17.932 19.000 -1.046 0.000 1.318 176 A HN 0.223 nan 8.150 nan 0.000 0.455 177 F N -0.456 119.283 119.950 -0.352 0.000 2.333 177 F HA 0.086 4.614 4.527 0.000 0.000 0.300 177 F C 0.888 176.650 175.800 -0.063 0.000 1.083 177 F CA 1.765 59.676 58.000 -0.150 0.000 1.395 177 F CB -0.462 38.519 39.000 -0.033 0.000 1.056 177 F HN 0.456 nan 8.300 nan 0.000 0.529 178 F N -0.732 118.873 119.950 -0.576 0.000 2.708 178 F HA 0.442 4.970 4.527 0.000 0.000 0.300 178 F C -0.672 175.020 175.800 -0.180 0.000 1.118 178 F CA -1.166 56.615 58.000 -0.366 0.000 1.307 178 F CB -0.362 38.319 39.000 -0.533 0.000 0.986 178 F HN -0.054 nan 8.300 nan 0.000 0.522 179 D N 1.596 121.762 120.400 -0.391 0.000 2.337 179 D HA 0.090 4.731 4.640 0.000 0.000 0.238 179 D C 0.520 176.692 176.300 -0.215 0.000 1.331 179 D CA -0.167 53.712 54.000 -0.202 0.000 0.967 179 D CB 1.066 41.762 40.800 -0.173 0.000 1.382 179 D HN 0.223 nan 8.370 nan 0.000 0.549 180 K N 2.014 122.322 120.400 -0.154 0.000 2.362 180 K HA 0.027 4.347 4.320 0.000 0.000 0.200 180 K C 0.467 176.946 176.600 -0.201 0.000 1.046 180 K CA 0.355 56.539 56.287 -0.172 0.000 0.952 180 K CB 0.335 32.762 32.500 -0.121 0.000 0.753 180 K HN 0.304 nan 8.250 nan 0.000 0.466 181 R N 1.163 121.549 120.500 -0.190 0.000 2.734 181 R HA 0.052 4.392 4.340 0.000 0.000 0.266 181 R C 0.107 176.236 176.300 -0.285 0.000 1.044 181 R CA -0.248 55.719 56.100 -0.222 0.000 1.128 181 R CB 0.578 30.745 30.300 -0.221 0.000 1.010 181 R HN 0.009 nan 8.270 nan 0.000 0.461 182 S N 1.632 117.098 115.700 -0.389 0.000 2.558 182 S HA -0.049 4.422 4.470 0.000 0.000 0.291 182 S C 1.118 175.370 174.600 -0.580 0.000 1.306 182 S CA -0.167 57.639 58.200 -0.657 0.000 1.056 182 S CB 0.705 63.092 63.200 -1.355 0.000 0.836 182 S HN 0.486 nan 8.310 nan 0.000 0.504 183 K N 1.177 121.272 120.400 -0.508 0.000 2.059 183 K HA -0.199 4.121 4.320 0.000 0.000 0.212 183 K C 1.791 178.078 176.600 -0.522 0.000 1.050 183 K CA 1.947 58.016 56.287 -0.363 0.000 0.927 183 K CB -0.535 31.781 32.500 -0.306 0.000 0.714 183 K HN 0.798 nan 8.250 nan 0.000 0.447 184 F N 0.428 120.123 119.950 -0.426 0.000 2.287 184 F HA -0.117 4.410 4.527 0.000 0.000 0.301 184 F C 1.695 177.231 175.800 -0.440 0.000 1.069 184 F CA 0.372 58.060 58.000 -0.521 0.000 1.372 184 F CB -1.431 37.451 39.000 -0.197 0.000 1.056 184 F HN -0.269 nan 8.300 nan 0.000 0.523 185 V N 0.995 120.935 119.914 0.044 0.000 2.828 185 V HA -0.262 3.858 4.120 0.000 0.000 0.260 185 V C 2.387 178.334 176.094 -0.245 0.000 1.101 185 V CA 1.955 64.229 62.300 -0.044 0.000 1.123 185 V CB -1.008 30.722 31.823 -0.154 0.000 0.704 185 V HN 0.527 nan 8.190 nan 0.000 0.493 186 H N -2.319 116.629 119.070 -0.204 0.000 2.544 186 H HA 0.039 4.595 4.556 0.000 0.000 0.269 186 H C 1.783 177.227 175.328 0.193 0.000 0.970 186 H CA 0.944 56.963 56.048 -0.048 0.000 1.219 186 H CB 0.328 30.043 29.762 -0.077 0.000 1.421 186 H HN 0.470 nan 8.280 nan 0.000 0.555 187 Y N 0.555 121.009 120.300 0.257 0.000 2.517 187 Y HA 0.123 4.673 4.550 0.000 0.000 0.281 187 Y C 0.973 176.987 175.900 0.190 0.000 1.125 187 Y CA -0.333 57.898 58.100 0.219 0.000 1.283 187 Y CB 0.076 38.654 38.460 0.196 0.000 1.042 187 Y HN -0.038 nan 8.280 nan 0.000 0.547 188 R N -0.128 120.527 120.500 0.259 0.000 3.264 188 R HA -0.153 4.188 4.340 0.000 0.000 0.251 188 R C -2.727 173.647 176.300 0.123 0.000 0.971 188 R CA 0.177 56.345 56.100 0.113 0.000 0.658 188 R CB -1.972 28.331 30.300 0.006 0.000 1.095 188 R HN 0.255 nan 8.270 nan 0.000 0.443 189 P HA -0.005 nan 4.420 nan 0.000 0.271 189 P C -0.126 177.223 177.300 0.081 0.000 1.218 189 P CA -0.004 63.196 63.100 0.168 0.000 0.780 189 P CB 0.992 32.805 31.700 0.188 0.000 0.901 190 R N 1.085 121.620 120.500 0.058 0.000 2.206 190 R HA 0.123 4.463 4.340 0.000 0.000 0.198 190 R C -0.009 176.376 176.300 0.142 0.000 0.986 190 R CA 0.713 56.765 56.100 -0.079 0.000 1.029 190 R CB 0.357 30.330 30.300 -0.544 0.000 0.966 190 R HN 0.436 nan 8.270 nan 0.000 0.487 191 T N 0.677 115.429 114.554 0.329 0.000 2.809 191 T HA 0.614 4.964 4.350 0.000 0.000 0.296 191 T C -1.153 173.678 174.700 0.217 0.000 1.015 191 T CA -0.601 61.708 62.100 0.347 0.000 0.954 191 T CB 1.656 70.867 68.868 0.572 0.000 0.950 191 T HN 0.192 nan 8.240 nan 0.000 0.450 192 A N 3.313 126.209 122.820 0.127 0.000 2.291 192 A HA 0.707 5.027 4.320 0.000 0.000 0.311 192 A C -0.270 177.370 177.584 0.094 0.000 1.224 192 A CA -0.640 51.454 52.037 0.095 0.000 0.821 192 A CB 0.774 19.800 19.000 0.044 0.000 1.172 192 A HN 0.671 nan 8.150 nan 0.000 0.494 193 V N 4.426 124.404 119.914 0.106 0.000 2.364 193 V HA 0.243 4.363 4.120 0.000 0.000 0.272 193 V C -0.112 176.083 176.094 0.168 0.000 1.036 193 V CA -0.116 62.262 62.300 0.130 0.000 0.880 193 V CB 1.046 32.923 31.823 0.090 0.000 0.991 193 V HN 0.734 nan 8.190 nan 0.000 0.460 194 L N 5.006 126.361 121.223 0.219 0.000 2.288 194 L HA 0.388 4.728 4.340 0.000 0.000 0.283 194 L C 1.233 178.285 176.870 0.304 0.000 1.072 194 L CA -0.341 54.655 54.840 0.260 0.000 0.862 194 L CB 0.537 42.733 42.059 0.229 0.000 1.245 194 L HN 0.551 nan 8.230 nan 0.000 0.432 195 N N 2.772 121.661 118.700 0.316 0.000 2.216 195 N HA -0.100 4.640 4.740 0.000 0.000 0.183 195 N C -0.192 175.487 175.510 0.282 0.000 1.017 195 N CA 0.876 54.139 53.050 0.355 0.000 0.861 195 N CB 0.179 38.836 38.487 0.283 0.000 0.986 195 N HN 0.870 nan 8.380 nan 0.000 0.428 196 N N -2.438 116.382 118.700 0.200 0.000 4.173 196 N HA 0.204 4.944 4.740 0.000 0.000 0.218 196 N C -2.282 173.256 175.510 0.047 0.000 1.312 196 N CA -0.818 52.290 53.050 0.097 0.000 0.834 196 N CB 0.675 39.232 38.487 0.117 0.000 1.467 196 N HN -0.082 nan 8.380 nan 0.000 0.468 197 L N -0.109 121.088 121.223 -0.044 0.000 2.573 197 L HA 0.598 4.938 4.340 0.000 0.000 0.260 197 L C -0.147 176.694 176.870 -0.049 0.000 0.997 197 L CA -0.028 54.726 54.840 -0.143 0.000 0.890 197 L CB 1.353 43.162 42.059 -0.417 0.000 1.179 197 L HN 0.909 nan 8.230 nan 0.000 0.439 198 E N 3.533 123.760 120.200 0.044 0.000 2.121 198 E HA 0.399 4.750 4.350 0.000 0.000 0.194 198 E C -0.541 176.210 176.600 0.251 0.000 0.940 198 E CA 1.381 57.860 56.400 0.131 0.000 0.884 198 E CB 0.407 30.214 29.700 0.178 0.000 0.874 198 E HN 0.509 nan 8.360 nan 0.000 0.471 199 F N -1.899 118.053 119.950 0.005 0.000 2.711 199 F HA 0.479 5.006 4.527 0.001 0.000 0.313 199 F C -1.220 174.565 175.800 -0.025 0.000 1.141 199 F CA -1.499 56.474 58.000 -0.044 0.000 0.941 199 F CB 0.863 39.803 39.000 -0.101 0.000 1.349 199 F HN -0.331 nan 8.300 nan 0.000 0.464 200 D N 0.711 121.125 120.400 0.023 0.000 2.365 200 D HA 0.182 4.822 4.640 0.000 0.000 0.237 200 D C 0.709 176.993 176.300 -0.027 0.000 1.190 200 D CA 0.271 54.263 54.000 -0.014 0.000 0.867 200 D CB 0.412 41.253 40.800 0.069 0.000 1.050 200 D HN 0.725 nan 8.370 nan 0.000 0.491 201 H N 2.310 121.289 119.070 -0.153 0.000 2.457 201 H HA -0.098 4.458 4.556 0.000 0.000 0.297 201 H C 1.741 177.117 175.328 0.081 0.000 1.092 201 H CA 1.852 57.867 56.048 -0.057 0.000 1.309 201 H CB 0.529 30.234 29.762 -0.095 0.000 1.382 201 H HN 0.516 nan 8.280 nan 0.000 0.535 202 A N -0.649 122.280 122.820 0.182 0.000 2.123 202 A HA 0.014 4.334 4.320 0.000 0.000 0.214 202 A C 0.275 177.930 177.584 0.118 0.000 1.152 202 A CA 0.809 52.933 52.037 0.145 0.000 0.728 202 A CB 0.593 19.641 19.000 0.079 0.000 0.814 202 A HN 0.301 nan 8.150 nan 0.000 0.464 203 D N -0.904 119.564 120.400 0.113 0.000 2.470 203 D HA 0.264 4.904 4.640 0.000 0.000 0.233 203 D C 0.682 177.025 176.300 0.072 0.000 1.372 203 D CA -0.454 53.612 54.000 0.110 0.000 0.994 203 D CB 0.613 41.483 40.800 0.117 0.000 1.377 203 D HN 0.188 nan 8.370 nan 0.000 0.586 204 I N -0.390 120.152 120.570 -0.046 0.000 2.676 204 I HA 0.080 4.250 4.170 0.000 0.000 0.259 204 I C 0.946 176.811 176.117 -0.421 0.000 1.194 204 I CA 0.621 61.770 61.300 -0.251 0.000 1.473 204 I CB -0.312 37.396 38.000 -0.486 0.000 1.096 204 I HN 0.058 nan 8.210 nan 0.000 0.443 205 F N 2.121 122.098 119.950 0.046 0.000 2.765 205 F HA 0.495 5.021 4.527 -0.000 0.000 0.302 205 F C 1.569 177.389 175.800 0.033 0.000 1.111 205 F CA -0.334 57.681 58.000 0.025 0.000 1.359 205 F CB -0.488 38.522 39.000 0.016 0.000 1.097 205 F HN -0.000 nan 8.300 nan 0.000 0.577 206 A N 0.085 122.992 122.820 0.146 0.000 2.322 206 A HA 0.278 4.598 4.320 0.000 0.000 0.269 206 A C -0.251 177.383 177.584 0.084 0.000 1.094 206 A CA -0.560 51.545 52.037 0.114 0.000 0.807 206 A CB 0.061 19.120 19.000 0.098 0.000 1.047 206 A HN 0.204 nan 8.150 nan 0.000 0.487 207 D N 0.678 121.121 120.400 0.071 0.000 2.472 207 D HA 0.045 4.685 4.640 0.000 0.000 0.237 207 D C 0.963 177.294 176.300 0.052 0.000 1.141 207 D CA 0.172 54.204 54.000 0.054 0.000 0.875 207 D CB 0.307 41.134 40.800 0.045 0.000 1.192 207 D HN 0.379 nan 8.370 nan 0.000 0.450 208 L N 3.084 124.332 121.223 0.040 0.000 2.450 208 L HA -0.041 4.299 4.340 0.000 0.000 0.224 208 L C 2.334 179.227 176.870 0.038 0.000 1.149 208 L CA 0.834 55.694 54.840 0.032 0.000 0.816 208 L CB -0.693 41.371 42.059 0.007 0.000 0.932 208 L HN 0.716 nan 8.230 nan 0.000 0.449 209 G N 0.521 109.346 108.800 0.042 0.000 2.681 209 G HA2 -0.424 3.536 3.960 0.000 0.000 0.220 209 G HA3 -0.424 3.536 3.960 0.000 0.000 0.220 209 G C 1.701 176.647 174.900 0.077 0.000 1.210 209 G CA 1.197 46.328 45.100 0.052 0.000 0.783 209 G HN 0.508 nan 8.290 nan 0.000 0.609 210 A N -0.030 122.836 122.820 0.076 0.000 1.933 210 A HA 0.063 4.383 4.320 0.000 0.000 0.218 210 A C 2.411 180.071 177.584 0.128 0.000 1.175 210 A CA 1.732 53.822 52.037 0.087 0.000 0.628 210 A CB -0.337 18.700 19.000 0.060 0.000 0.814 210 A HN 0.459 nan 8.150 nan 0.000 0.444 211 I N -0.270 120.377 120.570 0.129 0.000 2.353 211 I HA -0.202 3.968 4.170 0.000 0.000 0.248 211 I C 2.384 178.675 176.117 0.289 0.000 1.119 211 I CA 1.476 62.897 61.300 0.203 0.000 1.417 211 I CB -0.306 37.782 38.000 0.146 0.000 1.078 211 I HN 0.407 nan 8.210 nan 0.000 0.421 212 Q N -0.670 119.225 119.800 0.159 0.000 2.124 212 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 212 Q C 2.064 178.246 176.000 0.303 0.000 0.977 212 Q CA 2.170 58.068 55.803 0.158 0.000 0.850 212 Q CB -0.281 28.495 28.738 0.062 0.000 0.901 212 Q HN 0.487 nan 8.270 nan 0.000 0.429 213 T N 0.832 115.557 114.554 0.284 0.000 2.708 213 T HA -0.166 4.184 4.350 0.000 0.000 0.266 213 T C 1.767 176.769 174.700 0.503 0.000 1.037 213 T CA 1.015 63.340 62.100 0.375 0.000 1.146 213 T CB -0.141 68.893 68.868 0.277 0.000 0.865 213 T HN 0.206 nan 8.240 nan 0.000 0.435 214 Q N 0.350 120.400 119.800 0.415 0.000 2.077 214 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 214 Q C 2.139 178.507 176.000 0.614 0.000 0.989 214 Q CA 1.619 57.690 55.803 0.446 0.000 0.853 214 Q CB -0.796 28.137 28.738 0.326 0.000 0.907 214 Q HN 0.584 nan 8.270 nan 0.000 0.418 215 F N -0.303 119.881 119.950 0.391 0.000 2.171 215 F HA -0.225 4.302 4.527 0.000 0.000 0.300 215 F C 2.499 178.376 175.800 0.129 0.000 1.090 215 F CA 1.421 59.528 58.000 0.177 0.000 1.293 215 F CB -0.261 38.808 39.000 0.115 0.000 1.013 215 F HN 0.296 nan 8.300 nan 0.000 0.486 216 H N -1.274 117.981 119.070 0.308 0.000 2.423 216 H HA -0.192 4.364 4.556 0.000 0.000 0.297 216 H C 1.870 177.235 175.328 0.061 0.000 1.075 216 H CA 1.770 57.912 56.048 0.157 0.000 1.342 216 H CB -0.582 29.254 29.762 0.123 0.000 1.395 216 H HN 0.294 nan 8.280 nan 0.000 0.530 217 Y N -0.667 119.632 120.300 -0.001 0.000 2.352 217 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 217 Y C 2.340 178.189 175.900 -0.086 0.000 1.136 217 Y CA 0.965 59.019 58.100 -0.076 0.000 1.227 217 Y CB -0.143 38.336 38.460 0.033 0.000 0.991 217 Y HN 0.304 nan 8.280 nan 0.000 0.545 218 L N -0.857 120.371 121.223 0.008 0.000 2.027 218 L HA -0.152 4.188 4.340 0.000 0.000 0.206 218 L C 2.169 178.961 176.870 -0.130 0.000 1.074 218 L CA 1.462 56.203 54.840 -0.165 0.000 0.745 218 L CB -0.888 40.777 42.059 -0.658 0.000 0.898 218 L HN -0.001 nan 8.230 nan 0.000 0.433 219 V N 0.104 119.953 119.914 -0.108 0.000 2.392 219 V HA -0.315 3.805 4.120 0.000 0.000 0.249 219 V C 2.691 178.787 176.094 0.002 0.000 1.059 219 V CA 2.080 64.369 62.300 -0.019 0.000 1.051 219 V CB -0.824 31.032 31.823 0.055 0.000 0.658 219 V HN 0.467 nan 8.190 nan 0.000 0.455 220 R N 0.297 120.699 120.500 -0.162 0.000 2.249 220 R HA -0.132 4.208 4.340 0.000 0.000 0.230 220 R C 2.160 178.340 176.300 -0.200 0.000 1.121 220 R CA 1.709 57.654 56.100 -0.260 0.000 0.997 220 R CB -0.422 29.588 30.300 -0.482 0.000 0.867 220 R HN 0.757 nan 8.270 nan 0.000 0.465 221 T N -3.178 111.305 114.554 -0.117 0.000 3.086 221 T HA 0.169 4.519 4.350 0.000 0.000 0.250 221 T C 0.540 175.200 174.700 -0.067 0.000 1.074 221 T CA -0.300 61.745 62.100 -0.093 0.000 0.988 221 T CB 0.329 69.164 68.868 -0.055 0.000 0.988 221 T HN -0.201 nan 8.240 nan 0.000 0.530 222 V N 3.712 123.603 119.914 -0.038 0.000 2.406 222 V HA 0.365 4.485 4.120 0.000 0.000 0.272 222 V C -2.168 173.919 176.094 -0.011 0.000 1.043 222 V CA -2.120 60.172 62.300 -0.013 0.000 0.915 222 V CB 0.790 32.624 31.823 0.018 0.000 0.988 222 V HN 0.256 nan 8.190 nan 0.000 0.466 223 P HA 0.014 nan 4.420 nan 0.000 0.267 223 P C 0.976 178.286 177.300 0.015 0.000 1.201 223 P CA 0.181 63.258 63.100 -0.038 0.000 0.775 223 P CB 0.511 32.165 31.700 -0.078 0.000 0.854 224 S N 0.634 116.354 115.700 0.033 0.000 2.474 224 S HA -0.134 4.336 4.470 0.000 0.000 0.235 224 S C 1.178 175.814 174.600 0.061 0.000 0.997 224 S CA 0.968 59.213 58.200 0.076 0.000 0.949 224 S CB -0.677 62.581 63.200 0.096 0.000 0.766 224 S HN 0.486 nan 8.310 nan 0.000 0.517 225 E N 1.224 121.446 120.200 0.037 0.000 2.489 225 E HA 0.241 4.591 4.350 0.000 0.000 0.193 225 E C 1.180 177.844 176.600 0.107 0.000 1.057 225 E CA 0.064 56.501 56.400 0.060 0.000 0.866 225 E CB 0.085 29.802 29.700 0.029 0.000 0.916 225 E HN 0.683 nan 8.360 nan 0.000 0.500 226 G N 0.586 109.427 108.800 0.069 0.000 2.508 226 G HA2 0.439 4.400 3.960 0.000 0.000 0.278 226 G HA3 0.439 4.400 3.960 0.000 0.000 0.278 226 G C -0.919 173.975 174.900 -0.010 0.000 1.389 226 G CA -0.433 44.729 45.100 0.104 0.000 1.050 226 G HN 0.092 nan 8.290 nan 0.000 0.522 227 L N -1.229 119.885 121.223 -0.181 0.000 2.455 227 L HA 0.630 4.970 4.340 0.000 0.000 0.264 227 L C -1.150 175.665 176.870 -0.091 0.000 0.968 227 L CA -0.566 54.110 54.840 -0.273 0.000 0.827 227 L CB 2.067 43.683 42.059 -0.739 0.000 1.317 227 L HN 0.420 nan 8.230 nan 0.000 0.407 228 I N 5.139 125.698 120.570 -0.018 0.000 2.339 228 I HA 0.427 4.597 4.170 0.000 0.000 0.290 228 I C -0.744 175.422 176.117 0.081 0.000 0.994 228 I CA -0.850 60.474 61.300 0.039 0.000 1.191 228 I CB 1.775 39.805 38.000 0.049 0.000 1.343 228 I HN 0.258 nan 8.210 nan 0.000 0.458 229 V N 6.287 126.268 119.914 0.111 0.000 2.333 229 V HA 0.246 4.366 4.120 0.000 0.000 0.274 229 V C -0.280 175.989 176.094 0.291 0.000 1.028 229 V CA -0.396 62.014 62.300 0.183 0.000 0.851 229 V CB 1.295 33.173 31.823 0.091 0.000 1.000 229 V HN 0.829 nan 8.190 nan 0.000 0.456 230 C N 5.961 125.438 119.300 0.295 0.000 2.455 230 C HA 0.491 4.952 4.460 0.000 0.000 0.320 230 C C 0.285 175.175 174.990 -0.167 0.000 1.226 230 C CA -0.913 58.199 59.018 0.156 0.000 1.569 230 C CB 1.174 28.955 27.740 0.068 0.000 2.200 230 C HN 0.906 nan 8.230 nan 0.000 0.491 231 N N 2.509 120.916 118.700 -0.489 0.000 2.438 231 N HA 0.133 4.873 4.740 0.000 0.000 0.267 231 N C 0.936 176.154 175.510 -0.487 0.000 1.222 231 N CA 0.657 53.073 53.050 -1.058 0.000 0.930 231 N CB 1.383 39.480 38.487 -0.649 0.000 1.083 231 N HN 0.962 nan 8.380 nan 0.000 0.476 232 G N 3.245 111.784 108.800 -0.435 0.000 2.985 232 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 232 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 232 G C 0.969 175.786 174.900 -0.138 0.000 1.165 232 G CA -0.129 44.857 45.100 -0.189 0.000 0.776 232 G HN 0.627 nan 8.290 nan 0.000 0.541 233 R N -0.116 120.286 120.500 -0.164 0.000 2.427 233 R HA 0.226 4.566 4.340 0.000 0.000 0.262 233 R C -0.056 176.193 176.300 -0.084 0.000 0.943 233 R CA 0.036 56.077 56.100 -0.098 0.000 1.081 233 R CB 0.456 30.710 30.300 -0.077 0.000 1.166 233 R HN 0.281 nan 8.270 nan 0.000 0.534 234 Q N 0.489 120.231 119.800 -0.096 0.000 2.290 234 Q HA 0.094 4.434 4.340 0.000 0.000 0.269 234 Q C -0.242 175.716 176.000 -0.070 0.000 1.016 234 Q CA -0.411 55.346 55.803 -0.078 0.000 0.754 234 Q CB 2.346 31.034 28.738 -0.083 0.000 1.247 234 Q HN -0.134 nan 8.270 nan 0.000 0.451 235 Q N 1.337 121.103 119.800 -0.057 0.000 2.226 235 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 235 Q C 1.703 177.670 176.000 -0.055 0.000 0.975 235 Q CA 2.383 58.155 55.803 -0.051 0.000 0.866 235 Q CB 0.150 28.863 28.738 -0.041 0.000 0.915 235 Q HN 0.733 nan 8.270 nan 0.000 0.440 236 S N -1.070 114.593 115.700 -0.062 0.000 2.402 236 S HA -0.076 4.394 4.470 0.000 0.000 0.229 236 S C 1.844 176.388 174.600 -0.094 0.000 1.021 236 S CA 0.909 59.065 58.200 -0.073 0.000 0.974 236 S CB -0.369 62.782 63.200 -0.080 0.000 0.800 236 S HN 0.432 nan 8.310 nan 0.000 0.484 237 L N 0.480 121.646 121.223 -0.095 0.000 2.179 237 L HA 0.041 4.381 4.340 0.000 0.000 0.208 237 L C 3.042 179.882 176.870 -0.048 0.000 1.096 237 L CA 1.079 55.872 54.840 -0.079 0.000 0.779 237 L CB -0.465 41.550 42.059 -0.073 0.000 0.922 237 L HN 0.330 nan 8.230 nan 0.000 0.443 238 Q N 0.516 120.283 119.800 -0.055 0.000 2.079 238 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 238 Q C 1.650 177.622 176.000 -0.047 0.000 0.974 238 Q CA 1.750 57.523 55.803 -0.049 0.000 0.840 238 Q CB -0.099 28.607 28.738 -0.053 0.000 0.898 238 Q HN 0.354 nan 8.270 nan 0.000 0.430 239 D N -0.689 119.683 120.400 -0.047 0.000 2.092 239 D HA -0.152 4.488 4.640 0.000 0.000 0.193 239 D C 1.716 177.992 176.300 -0.041 0.000 0.994 239 D CA 2.020 55.993 54.000 -0.044 0.000 0.828 239 D CB -0.646 40.131 40.800 -0.038 0.000 0.963 239 D HN 0.316 nan 8.370 nan 0.000 0.450 240 T N 1.468 116.009 114.554 -0.021 0.000 2.597 240 T HA -0.181 4.169 4.350 0.000 0.000 0.267 240 T C 1.917 176.634 174.700 0.029 0.000 1.053 240 T CA 0.844 62.960 62.100 0.026 0.000 1.165 240 T CB -0.468 68.436 68.868 0.060 0.000 0.863 240 T HN 0.008 nan 8.240 nan 0.000 0.427 241 L N 1.510 122.739 121.223 0.009 0.000 2.129 241 L HA -0.105 4.235 4.340 0.000 0.000 0.212 241 L C 2.134 178.955 176.870 -0.083 0.000 1.087 241 L CA 1.614 56.442 54.840 -0.020 0.000 0.757 241 L CB -1.081 40.958 42.059 -0.032 0.000 0.896 241 L HN 0.207 nan 8.230 nan 0.000 0.434 242 D N -0.612 119.737 120.400 -0.085 0.000 2.264 242 D HA -0.138 4.502 4.640 0.000 0.000 0.208 242 D C 2.099 178.311 176.300 -0.146 0.000 0.966 242 D CA 0.700 54.634 54.000 -0.109 0.000 0.864 242 D CB 0.045 40.795 40.800 -0.083 0.000 0.933 242 D HN 0.331 nan 8.370 nan 0.000 0.499 243 K N -0.292 120.002 120.400 -0.177 0.000 2.283 243 K HA 0.148 4.468 4.320 0.000 0.000 0.202 243 K C 0.888 177.299 176.600 -0.314 0.000 1.048 243 K CA 0.642 56.745 56.287 -0.305 0.000 0.948 243 K CB 0.334 32.508 32.500 -0.542 0.000 0.742 243 K HN 0.111 nan 8.250 nan 0.000 0.458 244 G N -0.054 108.597 108.800 -0.248 0.000 2.277 244 G HA2 0.181 4.141 3.960 0.000 0.000 0.272 244 G HA3 0.181 4.141 3.960 0.000 0.000 0.272 244 G C -1.868 172.613 174.900 -0.699 0.000 1.692 244 G CA -0.924 43.879 45.100 -0.495 0.000 0.926 244 G HN 0.098 nan 8.290 nan 0.000 0.720 245 C N 2.492 121.081 119.300 -1.186 0.000 3.006 245 C HA 0.814 5.274 4.460 0.000 0.000 0.359 245 C C -0.482 174.027 174.990 -0.802 0.000 1.103 245 C CA -0.656 57.945 59.018 -0.695 0.000 1.286 245 C CB 0.937 28.508 27.740 -0.282 0.000 1.694 245 C HN 0.906 nan 8.230 nan 0.000 0.511 246 W N 3.337 124.633 121.300 -0.007 0.000 2.684 246 W HA 0.256 4.916 4.660 0.000 0.000 0.381 246 W C 0.226 176.740 176.519 -0.010 0.000 0.975 246 W CA -0.091 57.247 57.345 -0.011 0.000 1.789 246 W CB 0.563 30.008 29.460 -0.024 0.000 1.161 246 W HN 0.593 nan 8.180 nan 0.000 0.564 247 T N 1.093 115.721 114.554 0.124 0.000 2.886 247 T HA 0.334 4.684 4.350 0.000 0.000 0.292 247 T C -2.521 172.204 174.700 0.041 0.000 1.012 247 T CA -1.280 60.873 62.100 0.087 0.000 0.982 247 T CB 2.614 71.534 68.868 0.086 0.000 1.018 247 T HN -0.463 nan 8.240 nan 0.000 0.451 248 P HA 0.165 nan 4.420 nan 0.000 0.264 248 P C -1.097 176.222 177.300 0.031 0.000 1.179 248 P CA -0.183 62.938 63.100 0.034 0.000 0.763 248 P CB 0.388 32.116 31.700 0.047 0.000 0.806 249 V N 3.381 123.319 119.914 0.040 0.000 2.540 249 V HA 0.296 4.416 4.120 0.000 0.000 0.302 249 V C 0.117 176.271 176.094 0.101 0.000 1.035 249 V CA -0.468 61.867 62.300 0.059 0.000 0.873 249 V CB 1.785 33.631 31.823 0.038 0.000 0.992 249 V HN 0.470 nan 8.190 nan 0.000 0.428 250 E N 3.813 124.109 120.200 0.160 0.000 2.145 250 E HA 0.425 4.775 4.350 0.000 0.000 0.270 250 E C -0.905 175.874 176.600 0.299 0.000 0.906 250 E CA -0.865 55.691 56.400 0.259 0.000 0.761 250 E CB 1.954 31.901 29.700 0.410 0.000 1.116 250 E HN 0.449 nan 8.360 nan 0.000 0.408 251 K N 2.602 123.155 120.400 0.256 0.000 2.118 251 K HA 0.380 4.700 4.320 0.000 0.000 0.264 251 K C -0.243 176.589 176.600 0.387 0.000 1.000 251 K CA -0.384 56.026 56.287 0.204 0.000 0.929 251 K CB 0.736 33.287 32.500 0.085 0.000 1.021 251 K HN 0.427 nan 8.250 nan 0.000 0.463 252 F N -2.844 117.219 119.950 0.188 0.000 2.551 252 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 252 F C 0.652 176.531 175.800 0.133 0.000 1.089 252 F CA -0.786 57.336 58.000 0.203 0.000 0.915 252 F CB 1.738 40.819 39.000 0.135 0.000 1.186 252 F HN 0.676 nan 8.300 nan 0.000 0.456 253 G N 1.270 110.251 108.800 0.302 0.000 2.132 253 G HA2 0.007 3.967 3.960 0.000 0.000 0.228 253 G HA3 0.007 3.967 3.960 0.000 0.000 0.228 253 G C -0.271 174.683 174.900 0.090 0.000 1.000 253 G CA 0.027 45.218 45.100 0.152 0.000 0.693 253 G HN 1.455 nan 8.290 nan 0.000 0.515 254 T N -3.405 111.221 114.554 0.120 0.000 2.900 254 T HA 0.694 5.044 4.350 0.000 0.000 0.295 254 T C 0.847 175.616 174.700 0.116 0.000 1.044 254 T CA 0.139 62.294 62.100 0.092 0.000 0.995 254 T CB 2.267 71.177 68.868 0.070 0.000 1.072 254 T HN 0.059 nan 8.240 nan 0.000 0.473 255 E N 0.345 120.618 120.200 0.122 0.000 2.086 255 E HA -0.251 4.099 4.350 0.000 0.000 0.200 255 E C 1.504 178.181 176.600 0.127 0.000 1.012 255 E CA 1.929 58.413 56.400 0.141 0.000 0.812 255 E CB -0.184 29.646 29.700 0.216 0.000 0.743 255 E HN 0.709 nan 8.360 nan 0.000 0.453 256 H N -1.132 117.933 119.070 -0.008 0.000 2.563 256 H HA 0.144 4.700 4.556 0.000 0.000 0.264 256 H C 1.185 176.483 175.328 -0.050 0.000 0.957 256 H CA 0.116 56.146 56.048 -0.030 0.000 1.173 256 H CB 0.623 30.371 29.762 -0.024 0.000 1.420 256 H HN 0.097 nan 8.280 nan 0.000 0.551 257 G N -0.010 108.846 108.800 0.092 0.000 2.849 257 G HA2 0.208 4.168 3.960 0.000 0.000 0.174 257 G HA3 0.208 4.168 3.960 0.000 0.000 0.174 257 G C -1.118 173.782 174.900 0.000 0.000 1.370 257 G CA -0.799 44.327 45.100 0.042 0.000 1.040 257 G HN 0.116 nan 8.290 nan 0.000 0.582 258 W N -0.005 121.369 121.300 0.124 0.000 2.266 258 W HA 0.610 5.269 4.660 -0.000 0.000 0.317 258 W C 0.279 176.879 176.519 0.136 0.000 1.310 258 W CA -0.017 57.400 57.345 0.121 0.000 1.207 258 W CB 1.048 30.588 29.460 0.135 0.000 1.199 258 W HN 0.323 nan 8.180 nan 0.000 0.544 259 Q N 2.246 122.235 119.800 0.314 0.000 2.372 259 Q HA 0.707 5.047 4.340 0.000 0.000 0.273 259 Q C -0.994 175.137 176.000 0.218 0.000 1.078 259 Q CA -0.791 55.148 55.803 0.226 0.000 0.806 259 Q CB 2.039 30.861 28.738 0.140 0.000 1.332 259 Q HN 0.526 nan 8.270 nan 0.000 0.435 260 A N 2.022 124.952 122.820 0.182 0.000 2.331 260 A HA 0.757 5.077 4.320 0.000 0.000 0.283 260 A C 0.429 178.100 177.584 0.146 0.000 1.142 260 A CA 0.182 52.330 52.037 0.185 0.000 0.812 260 A CB 0.434 19.435 19.000 0.002 0.000 1.074 260 A HN 0.798 nan 8.150 nan 0.000 0.497 261 G N 0.792 109.719 108.800 0.212 0.000 2.588 261 G HA2 0.440 4.400 3.960 0.000 0.000 0.278 261 G HA3 0.440 4.400 3.960 0.000 0.000 0.278 261 G C -0.156 174.816 174.900 0.119 0.000 1.307 261 G CA -0.675 44.513 45.100 0.146 0.000 1.016 261 G HN 0.815 nan 8.290 nan 0.000 0.503 262 E N -0.113 120.142 120.200 0.092 0.000 2.376 262 E HA 0.367 4.717 4.350 0.000 0.000 0.266 262 E C 0.416 177.084 176.600 0.113 0.000 1.009 262 E CA -0.117 56.327 56.400 0.074 0.000 0.902 262 E CB 0.738 30.472 29.700 0.057 0.000 0.972 262 E HN 0.502 nan 8.360 nan 0.000 0.439 263 A N 4.397 127.274 122.820 0.095 0.000 2.332 263 A HA 0.163 4.483 4.320 0.000 0.000 0.258 263 A C 0.177 177.831 177.584 0.117 0.000 1.087 263 A CA -0.419 51.705 52.037 0.144 0.000 0.802 263 A CB 0.436 19.498 19.000 0.104 0.000 1.042 263 A HN 0.673 nan 8.150 nan 0.000 0.489 264 N N -0.504 118.277 118.700 0.134 0.000 2.530 264 N HA 0.418 5.158 4.740 0.000 0.000 0.283 264 N C 1.401 176.961 175.510 0.083 0.000 1.238 264 N CA 0.129 53.236 53.050 0.095 0.000 0.971 264 N CB 1.530 40.070 38.487 0.090 0.000 1.195 264 N HN 0.655 nan 8.380 nan 0.000 0.583 265 A N 1.007 123.864 122.820 0.062 0.000 1.869 265 A HA -0.273 4.047 4.320 0.000 0.000 0.218 265 A C 1.356 178.978 177.584 0.063 0.000 1.203 265 A CA 2.684 54.752 52.037 0.053 0.000 0.638 265 A CB -0.983 18.042 19.000 0.040 0.000 0.831 265 A HN 0.859 nan 8.150 nan 0.000 0.450 266 D N -2.639 117.803 120.400 0.069 0.000 2.371 266 D HA 0.311 4.951 4.640 0.000 0.000 0.221 266 D C 1.198 177.573 176.300 0.124 0.000 0.986 266 D CA 1.131 55.179 54.000 0.080 0.000 0.899 266 D CB -0.384 40.457 40.800 0.067 0.000 0.902 266 D HN 1.000 nan 8.370 nan 0.000 0.530 267 G N -0.024 108.868 108.800 0.154 0.000 2.157 267 G HA2 -0.279 3.681 3.960 0.000 0.000 0.239 267 G HA3 -0.279 3.681 3.960 0.000 0.000 0.239 267 G C 0.393 175.513 174.900 0.367 0.000 0.982 267 G CA 0.280 45.529 45.100 0.247 0.000 0.650 267 G HN 0.836 nan 8.290 nan 0.000 0.527 268 S N 0.006 115.842 115.700 0.226 0.000 2.592 268 S HA 0.834 5.304 4.470 0.000 0.000 0.271 268 S C -0.147 174.562 174.600 0.181 0.000 1.326 268 S CA 0.309 58.578 58.200 0.114 0.000 1.024 268 S CB 1.172 64.370 63.200 -0.003 0.000 0.921 268 S HN 1.728 nan 8.310 nan 0.000 0.527 269 F N -1.253 118.663 119.950 -0.057 0.000 2.654 269 F HA 0.584 5.111 4.527 0.000 0.000 0.308 269 F C -1.216 174.540 175.800 -0.073 0.000 1.108 269 F CA -1.266 56.707 58.000 -0.046 0.000 0.957 269 F CB 0.666 39.649 39.000 -0.029 0.000 1.309 269 F HN 0.341 nan 8.300 nan 0.000 0.446 270 D N 2.166 122.606 120.400 0.067 0.000 2.350 270 D HA 0.342 4.982 4.640 0.000 0.000 0.249 270 D C -0.451 175.908 176.300 0.099 0.000 1.119 270 D CA 0.012 54.014 54.000 0.003 0.000 0.886 270 D CB 2.337 43.158 40.800 0.035 0.000 1.195 270 D HN 0.420 nan 8.370 nan 0.000 0.437 271 V N 3.927 123.851 119.914 0.017 0.000 2.406 271 V HA 0.164 4.284 4.120 0.000 0.000 0.272 271 V C 0.012 176.177 176.094 0.118 0.000 1.043 271 V CA -0.591 61.780 62.300 0.119 0.000 0.915 271 V CB 0.980 32.851 31.823 0.081 0.000 0.988 271 V HN 0.276 nan 8.190 nan 0.000 0.466 272 L N 5.991 127.301 121.223 0.144 0.000 2.329 272 L HA 0.597 4.937 4.340 0.000 0.000 0.279 272 L C -0.484 176.386 176.870 0.000 0.000 1.014 272 L CA -0.356 54.519 54.840 0.059 0.000 0.814 272 L CB 1.559 43.648 42.059 0.050 0.000 1.257 272 L HN 0.544 nan 8.230 nan 0.000 0.424 273 L N 3.397 124.528 121.223 -0.154 0.000 2.319 273 L HA 0.473 4.814 4.340 0.000 0.000 0.281 273 L C 0.155 176.856 176.870 -0.281 0.000 1.005 273 L CA 0.097 54.698 54.840 -0.399 0.000 0.828 273 L CB 0.776 42.444 42.059 -0.651 0.000 1.227 273 L HN 0.697 nan 8.230 nan 0.000 0.415 274 D N 3.959 124.207 120.400 -0.254 0.000 2.911 274 D HA -0.189 4.451 4.640 0.000 0.000 0.227 274 D C 1.049 177.238 176.300 -0.185 0.000 1.164 274 D CA 2.018 55.894 54.000 -0.206 0.000 0.782 274 D CB -0.994 39.680 40.800 -0.210 0.000 1.094 274 D HN 1.356 nan 8.370 nan 0.000 0.425 275 G N -1.245 107.479 108.800 -0.126 0.000 2.213 275 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 275 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 275 G C 0.347 175.203 174.900 -0.072 0.000 0.991 275 G CA 0.386 45.431 45.100 -0.092 0.000 0.629 275 G HN 0.580 nan 8.290 nan 0.000 0.517 276 K N 1.458 121.806 120.400 -0.088 0.000 2.130 276 K HA 0.556 4.876 4.320 0.000 0.000 0.268 276 K C 0.170 176.739 176.600 -0.051 0.000 0.983 276 K CA -0.242 56.004 56.287 -0.067 0.000 0.893 276 K CB 1.100 33.554 32.500 -0.078 0.000 1.066 276 K HN 0.098 nan 8.250 nan 0.000 0.450 277 T N 1.589 116.124 114.554 -0.031 0.000 2.888 277 T HA 0.131 4.482 4.350 0.000 0.000 0.301 277 T C 0.760 175.446 174.700 -0.023 0.000 1.001 277 T CA -0.171 61.919 62.100 -0.018 0.000 1.147 277 T CB 1.138 69.996 68.868 -0.015 0.000 0.931 277 T HN 0.740 nan 8.240 nan 0.000 0.541 278 A N 2.330 125.144 122.820 -0.010 0.000 2.340 278 A HA 0.735 5.055 4.320 0.000 0.000 0.213 278 A C 0.988 178.572 177.584 0.001 0.000 1.299 278 A CA 0.448 52.485 52.037 -0.001 0.000 0.994 278 A CB 0.557 19.569 19.000 0.019 0.000 1.132 278 A HN 1.077 nan 8.150 nan 0.000 0.519 279 G N -0.910 107.879 108.800 -0.019 0.000 2.430 279 G HA2 0.517 4.477 3.960 0.000 0.000 0.300 279 G HA3 0.517 4.477 3.960 0.000 0.000 0.300 279 G C -1.595 173.234 174.900 -0.118 0.000 1.330 279 G CA -0.479 44.585 45.100 -0.061 0.000 0.813 279 G HN 0.451 nan 8.290 nan 0.000 0.487 280 R N -0.570 119.815 120.500 -0.191 0.000 2.548 280 R HA 0.596 4.936 4.340 0.000 0.000 0.280 280 R C -1.726 174.325 176.300 -0.415 0.000 1.061 280 R CA -0.508 55.418 56.100 -0.289 0.000 0.915 280 R CB 2.234 32.425 30.300 -0.182 0.000 1.210 280 R HN 0.489 nan 8.270 nan 0.000 0.442 281 V N 5.305 124.770 119.914 -0.749 0.000 2.370 281 V HA 0.357 4.478 4.120 0.000 0.000 0.283 281 V C -0.457 175.251 176.094 -0.644 0.000 1.023 281 V CA -0.608 61.194 62.300 -0.831 0.000 0.857 281 V CB 1.530 32.491 31.823 -1.436 0.000 0.985 281 V HN 0.724 nan 8.190 nan 0.000 0.443 282 K N 5.354 125.570 120.400 -0.308 0.000 2.478 282 K HA 0.464 4.784 4.320 0.000 0.000 0.236 282 K C -1.051 175.610 176.600 0.102 0.000 1.021 282 K CA -0.575 55.661 56.287 -0.085 0.000 1.010 282 K CB 1.096 33.572 32.500 -0.040 0.000 1.331 282 K HN 0.632 nan 8.250 nan 0.000 0.470 283 W N 1.856 123.159 121.300 0.004 0.000 2.958 283 W HA 0.427 5.087 4.660 0.000 0.000 0.339 283 W C -0.430 176.123 176.519 0.057 0.000 1.174 283 W CA -1.320 56.050 57.345 0.041 0.000 1.064 283 W CB -0.267 29.243 29.460 0.084 0.000 1.471 283 W HN 0.403 nan 8.180 nan 0.000 0.599 284 D N 0.163 120.646 120.400 0.137 0.000 2.525 284 D HA 0.235 4.875 4.640 0.000 0.000 0.229 284 D C 0.025 176.168 176.300 -0.263 0.000 1.202 284 D CA -0.053 53.930 54.000 -0.028 0.000 0.828 284 D CB -0.221 40.566 40.800 -0.022 0.000 1.008 284 D HN 0.016 nan 8.370 nan 0.000 0.493 288 R N 1.216 121.653 120.500 -0.106 0.000 2.117 288 R HA -0.204 4.136 4.340 0.000 0.000 0.243 288 R C 2.098 178.358 176.300 -0.065 0.000 1.143 288 R CA 2.344 58.398 56.100 -0.076 0.000 0.968 288 R CB -0.542 29.762 30.300 0.006 0.000 0.863 288 R HN 0.871 nan 8.270 nan 0.000 0.444 289 H N -0.713 118.374 119.070 0.028 0.000 2.421 289 H HA -0.014 4.542 4.556 -0.000 0.000 0.298 289 H C 1.146 176.520 175.328 0.077 0.000 1.087 289 H CA 1.145 57.229 56.048 0.059 0.000 1.330 289 H CB -0.461 29.335 29.762 0.056 0.000 1.388 289 H HN 0.231 nan 8.280 nan 0.000 0.526 290 N N 1.037 119.445 118.700 -0.486 0.000 2.270 290 N HA -0.031 4.710 4.740 0.000 0.000 0.181 290 N C 0.987 176.589 175.510 0.153 0.000 1.016 290 N CA 0.280 53.255 53.050 -0.124 0.000 0.870 290 N CB 0.055 38.372 38.487 -0.284 0.000 0.979 290 N HN 0.394 nan 8.380 nan 0.000 0.431 294 A N 1.449 124.263 122.820 -0.010 0.000 1.948 294 A HA -0.071 4.249 4.320 0.000 0.000 0.220 294 A C 1.955 179.404 177.584 -0.224 0.000 1.177 294 A CA 1.420 53.410 52.037 -0.079 0.000 0.636 294 A CB -0.511 18.450 19.000 -0.065 0.000 0.815 294 A HN 0.171 nan 8.150 nan 0.000 0.449 295 L N -0.514 120.565 121.223 -0.239 0.000 2.017 295 L HA -0.131 4.209 4.340 0.000 0.000 0.208 295 L C 3.015 179.447 176.870 -0.730 0.000 1.073 295 L CA 1.963 56.590 54.840 -0.354 0.000 0.745 295 L CB -1.315 40.664 42.059 -0.134 0.000 0.894 295 L HN 0.411 nan 8.230 nan 0.000 0.432 296 A N -1.232 120.997 122.820 -0.986 0.000 1.908 296 A HA -0.174 4.146 4.320 0.000 0.000 0.218 296 A C 2.404 179.661 177.584 -0.546 0.000 1.181 296 A CA 2.063 53.506 52.037 -0.990 0.000 0.627 296 A CB -0.925 17.480 19.000 -0.992 0.000 0.818 296 A HN 0.240 nan 8.150 nan 0.000 0.445 297 V N -0.087 119.578 119.914 -0.416 0.000 2.453 297 V HA -0.218 3.902 4.120 0.000 0.000 0.247 297 V C 2.395 178.298 176.094 -0.318 0.000 1.048 297 V CA 1.826 63.955 62.300 -0.285 0.000 1.049 297 V CB -0.600 31.097 31.823 -0.211 0.000 0.672 297 V HN 0.566 nan 8.190 nan 0.000 0.457 298 I N 0.461 120.781 120.570 -0.417 0.000 2.179 298 I HA -0.250 3.921 4.170 0.000 0.000 0.242 298 I C 2.629 178.392 176.117 -0.592 0.000 1.088 298 I CA 1.617 62.642 61.300 -0.459 0.000 1.357 298 I CB -0.527 37.178 38.000 -0.492 0.000 1.051 298 I HN 0.284 nan 8.210 nan 0.000 0.409 299 A N 0.550 122.826 122.820 -0.908 0.000 1.873 299 A HA -0.111 4.209 4.320 0.000 0.000 0.215 299 A C 2.545 179.990 177.584 -0.231 0.000 1.186 299 A CA 1.678 53.252 52.037 -0.771 0.000 0.616 299 A CB -0.917 17.515 19.000 -0.946 0.000 0.823 299 A HN 0.410 nan 8.150 nan 0.000 0.442 300 A N -0.020 122.668 122.820 -0.220 0.000 1.883 300 A HA 0.101 4.422 4.320 0.000 0.000 0.217 300 A C 2.507 180.072 177.584 -0.032 0.000 1.186 300 A CA 2.311 54.314 52.037 -0.057 0.000 0.624 300 A CB -1.051 17.908 19.000 -0.067 0.000 0.822 300 A HN 1.082 nan 8.150 nan 0.000 0.444 301 A N -0.707 122.037 122.820 -0.126 0.000 1.930 301 A HA -0.144 4.176 4.320 0.000 0.000 0.217 301 A C 2.246 179.765 177.584 -0.109 0.000 1.175 301 A CA 1.544 53.492 52.037 -0.150 0.000 0.627 301 A CB -0.525 18.374 19.000 -0.168 0.000 0.815 301 A HN 0.519 nan 8.150 nan 0.000 0.443 302 R N -1.029 119.446 120.500 -0.043 0.000 2.117 302 R HA -0.221 4.119 4.340 0.000 0.000 0.243 302 R C 2.120 178.480 176.300 0.101 0.000 1.143 302 R CA 1.827 57.955 56.100 0.047 0.000 0.968 302 R CB -0.542 29.848 30.300 0.151 0.000 0.863 302 R HN 0.836 nan 8.270 nan 0.000 0.444 303 H N -0.048 119.044 119.070 0.037 0.000 2.423 303 H HA -0.068 4.488 4.556 0.000 0.000 0.297 303 H C 1.480 176.859 175.328 0.086 0.000 1.075 303 H CA 1.552 57.681 56.048 0.134 0.000 1.342 303 H CB 0.366 30.261 29.762 0.221 0.000 1.395 303 H HN 0.214 nan 8.280 nan 0.000 0.530 304 V N -2.511 117.286 119.914 -0.195 0.000 3.577 304 V HA 0.386 4.506 4.120 0.000 0.000 0.294 304 V C 1.229 177.074 176.094 -0.415 0.000 1.317 304 V CA 0.597 62.540 62.300 -0.594 0.000 1.169 304 V CB -0.020 31.153 31.823 -1.082 0.000 1.011 304 V HN 0.541 nan 8.190 nan 0.000 0.426 305 G N -0.120 108.562 108.800 -0.198 0.000 2.131 305 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 305 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 305 G C -0.091 174.739 174.900 -0.116 0.000 0.990 305 G CA -0.112 44.916 45.100 -0.120 0.000 0.671 305 G HN 0.852 nan 8.290 nan 0.000 0.521 306 V N 1.249 121.084 119.914 -0.131 0.000 2.385 306 V HA 0.356 4.477 4.120 0.000 0.000 0.269 306 V C 0.660 176.728 176.094 -0.044 0.000 1.043 306 V CA -0.881 61.357 62.300 -0.104 0.000 0.906 306 V CB 1.171 32.911 31.823 -0.138 0.000 0.995 306 V HN 0.305 nan 8.190 nan 0.000 0.467 307 D N 3.041 123.426 120.400 -0.026 0.000 2.548 307 D HA 0.002 4.642 4.640 0.000 0.000 0.231 307 D C 1.201 177.505 176.300 0.007 0.000 1.142 307 D CA 0.434 54.435 54.000 0.002 0.000 0.866 307 D CB 0.715 41.513 40.800 -0.002 0.000 1.190 307 D HN 0.426 nan 8.370 nan 0.000 0.469 308 I N 1.149 121.744 120.570 0.043 0.000 2.163 308 I HA -0.330 3.840 4.170 0.000 0.000 0.243 308 I C 2.437 178.553 176.117 -0.002 0.000 1.085 308 I CA 1.309 62.640 61.300 0.050 0.000 1.347 308 I CB -0.256 37.819 38.000 0.126 0.000 1.044 308 I HN 0.539 nan 8.210 nan 0.000 0.408 309 Q N 0.542 120.341 119.800 -0.001 0.000 2.077 309 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 309 Q C 2.066 178.056 176.000 -0.017 0.000 0.989 309 Q CA 2.667 58.460 55.803 -0.017 0.000 0.853 309 Q CB -0.200 28.533 28.738 -0.008 0.000 0.907 309 Q HN 0.445 nan 8.270 nan 0.000 0.418 310 T N 0.639 115.192 114.554 -0.001 0.000 2.833 310 T HA -0.066 4.284 4.350 0.000 0.000 0.269 310 T C 1.803 176.503 174.700 -0.000 0.000 1.054 310 T CA 1.077 63.196 62.100 0.032 0.000 1.135 310 T CB -0.367 68.513 68.868 0.020 0.000 0.869 310 T HN 0.503 nan 8.240 nan 0.000 0.466 311 A N 0.587 123.375 122.820 -0.053 0.000 1.933 311 A HA -0.114 4.206 4.320 0.000 0.000 0.218 311 A C 2.657 180.153 177.584 -0.145 0.000 1.175 311 A CA 1.405 53.379 52.037 -0.105 0.000 0.628 311 A CB -1.227 17.700 19.000 -0.122 0.000 0.814 311 A HN 0.634 nan 8.150 nan 0.000 0.444 312 C N -0.956 118.258 119.300 -0.143 0.000 2.466 312 C HA -0.026 4.434 4.460 0.000 0.000 0.278 312 C C 2.622 177.499 174.990 -0.188 0.000 1.288 312 C CA 0.982 59.879 59.018 -0.201 0.000 1.722 312 C CB -1.205 26.417 27.740 -0.197 0.000 2.017 312 C HN 0.685 nan 8.230 nan 0.000 0.488 313 E N 1.118 121.235 120.200 -0.138 0.000 2.077 313 E HA -0.160 4.190 4.350 0.000 0.000 0.193 313 E C 2.378 178.742 176.600 -0.393 0.000 0.989 313 E CA 1.307 57.617 56.400 -0.150 0.000 0.800 313 E CB -0.258 29.447 29.700 0.007 0.000 0.746 313 E HN 0.634 nan 8.360 nan 0.000 0.452 314 A N 1.237 123.721 122.820 -0.559 0.000 1.873 314 A HA -0.221 4.099 4.320 0.000 0.000 0.218 314 A C 2.176 179.705 177.584 -0.092 0.000 1.193 314 A CA 1.438 52.999 52.037 -0.793 0.000 0.629 314 A CB -0.862 17.833 19.000 -0.509 0.000 0.826 314 A HN 0.185 nan 8.150 nan 0.000 0.447 315 L N -0.532 120.686 121.223 -0.008 0.000 2.265 315 L HA -0.091 4.249 4.340 0.000 0.000 0.215 315 L C 2.691 179.746 176.870 0.308 0.000 1.117 315 L CA 0.622 55.593 54.840 0.218 0.000 0.782 315 L CB -0.732 41.335 42.059 0.014 0.000 0.914 315 L HN 0.507 nan 8.230 nan 0.000 0.441 316 G N 0.010 108.870 108.800 0.100 0.000 2.442 316 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 316 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 316 G C 1.508 176.499 174.900 0.152 0.000 1.141 316 G CA 0.740 45.911 45.100 0.118 0.000 0.763 316 G HN 0.476 nan 8.290 nan 0.000 0.554 317 A N -0.551 122.359 122.820 0.150 0.000 2.307 317 A HA 0.526 4.847 4.320 0.000 0.000 0.218 317 A C 0.444 177.992 177.584 -0.061 0.000 1.228 317 A CA -0.723 51.383 52.037 0.115 0.000 0.857 317 A CB -0.285 18.864 19.000 0.247 0.000 0.897 317 A HN 0.239 nan 8.150 nan 0.000 0.495 318 F N 1.883 121.795 119.950 -0.064 0.000 2.529 318 F HA 0.356 4.883 4.527 -0.000 0.000 0.365 318 F C 0.293 175.927 175.800 -0.276 0.000 1.102 318 F CA -0.032 57.794 58.000 -0.290 0.000 1.271 318 F CB 0.617 39.637 39.000 0.033 0.000 1.120 318 F HN 0.041 nan 8.300 nan 0.000 0.579 319 K N 4.601 124.158 120.400 -1.404 0.000 2.221 319 K HA 0.292 4.612 4.320 0.000 0.000 0.258 319 K C -0.657 175.191 176.600 -1.254 0.000 0.944 319 K CA -1.230 54.454 56.287 -1.006 0.000 0.823 319 K CB 1.130 33.230 32.500 -0.666 0.000 1.113 319 K HN 0.499 nan 8.250 nan 0.000 0.431 320 N N 1.015 119.346 118.700 -0.615 0.000 2.479 320 N HA 0.049 4.789 4.740 0.000 0.000 0.257 320 N C -0.316 175.030 175.510 -0.274 0.000 1.232 320 N CA -0.213 52.643 53.050 -0.323 0.000 0.920 320 N CB 0.733 39.123 38.487 -0.162 0.000 1.105 320 N HN 0.234 nan 8.380 nan 0.000 0.444 321 V N 1.255 121.077 119.914 -0.153 0.000 2.694 321 V HA 0.174 4.294 4.120 0.000 0.000 0.306 321 V C 1.018 177.057 176.094 -0.093 0.000 1.054 321 V CA 0.147 62.383 62.300 -0.106 0.000 1.161 321 V CB -0.267 31.534 31.823 -0.037 0.000 0.916 321 V HN 0.694 nan 8.190 nan 0.000 0.490 322 K N 3.555 123.901 120.400 -0.089 0.000 2.183 322 K HA 0.773 5.093 4.320 0.000 0.000 0.274 322 K C 0.500 177.073 176.600 -0.045 0.000 1.009 322 K CA -0.063 56.181 56.287 -0.072 0.000 0.888 322 K CB 0.562 33.013 32.500 -0.081 0.000 1.078 322 K HN 1.119 nan 8.250 nan 0.000 0.459 323 R N 0.000 120.478 120.500 -0.036 0.000 2.786 323 R HA 0.000 4.340 4.340 0.000 0.000 0.208 323 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 323 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535