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 2ayw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 0.001 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 17 V N 4.178 124.103 119.914 0.019 0.000 2.427 17 V HA 0.698 4.819 4.120 0.001 0.000 0.286 17 V C 1.139 177.236 176.094 0.004 0.000 1.034 17 V CA 0.530 62.835 62.300 0.008 0.000 0.893 17 V CB 1.285 33.120 31.823 0.020 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.452 18 G N 3.530 112.324 108.800 -0.009 0.000 2.143 18 G HA2 -0.154 3.806 3.960 0.001 0.000 0.248 18 G HA3 -0.154 3.806 3.960 0.001 0.000 0.248 18 G C 0.493 175.391 174.900 -0.002 0.000 0.991 18 G CA 0.212 45.300 45.100 -0.019 0.000 0.689 18 G HN 1.287 nan 8.290 nan 0.000 0.522 19 G N -0.698 108.103 108.800 0.002 0.000 2.543 19 G HA2 0.845 4.805 3.960 0.001 0.000 0.267 19 G HA3 0.845 4.805 3.960 0.001 0.000 0.267 19 G C -0.300 174.648 174.900 0.080 0.000 1.406 19 G CA -0.342 44.764 45.100 0.010 0.000 1.048 19 G HN 1.336 nan 8.290 nan 0.000 0.548 20 Y N -3.441 116.832 120.300 -0.044 0.000 2.615 20 Y HA 0.663 5.214 4.550 0.000 0.000 0.341 20 Y C -0.145 175.723 175.900 -0.053 0.000 1.089 20 Y CA -1.419 56.656 58.100 -0.043 0.000 1.049 20 Y CB 0.563 39.001 38.460 -0.037 0.000 1.296 20 Y HN 0.406 nan 8.280 nan 0.000 0.470 21 T N 1.787 116.389 114.554 0.080 0.000 2.784 21 T HA 0.057 4.407 4.350 0.001 0.000 0.291 21 T C 0.837 175.554 174.700 0.028 0.000 0.942 21 T CA -0.107 61.991 62.100 -0.004 0.000 1.161 21 T CB 0.043 68.933 68.868 0.038 0.000 0.885 21 T HN 0.912 nan 8.240 nan 0.000 0.534 22 c N 2.843 121.358 118.600 -0.141 0.000 2.429 22 c HA 0.325 4.896 4.570 0.001 0.000 0.277 22 c C 1.703 175.809 174.090 0.026 0.000 1.262 22 c CA 0.458 56.728 56.329 -0.097 0.000 1.733 22 c CB -1.625 40.761 42.510 -0.207 0.000 2.010 22 c HN 1.240 nan 8.230 nan 0.000 0.483 23 G N -0.698 108.100 108.800 -0.003 0.000 2.770 23 G HA2 0.408 4.368 3.960 0.001 0.000 0.686 23 G HA3 0.408 4.368 3.960 0.001 0.000 0.686 23 G C -0.508 174.389 174.900 -0.005 0.000 1.180 23 G CA -0.490 44.618 45.100 0.013 0.000 0.767 23 G HN 1.014 nan 8.290 nan 0.000 0.646 24 A N 1.448 124.275 122.820 0.011 0.000 2.548 24 A HA 0.544 4.865 4.320 0.001 0.000 0.247 24 A C 1.344 178.933 177.584 0.008 0.000 1.067 24 A CA 1.179 53.227 52.037 0.019 0.000 0.757 24 A CB -0.549 18.470 19.000 0.031 0.000 0.996 24 A HN 2.186 nan 8.150 nan 0.000 0.504 25 N N 0.411 119.112 118.700 0.002 0.000 2.741 25 N HA -0.227 4.514 4.740 0.001 0.000 0.250 25 N C 0.766 176.257 175.510 -0.031 0.000 1.115 25 N CA 1.223 54.267 53.050 -0.009 0.000 0.724 25 N CB -1.666 36.828 38.487 0.012 0.000 1.090 25 N HN 0.951 nan 8.380 nan 0.000 0.558 26 T N -4.315 110.210 114.554 -0.049 0.000 3.088 26 T HA 0.166 4.516 4.350 0.001 0.000 0.259 26 T C 0.616 175.258 174.700 -0.096 0.000 1.122 26 T CA 0.565 62.638 62.100 -0.045 0.000 1.095 26 T CB 0.430 69.284 68.868 -0.022 0.000 0.930 26 T HN 0.068 nan 8.240 nan 0.000 0.508 27 V N 3.455 123.248 119.914 -0.201 0.000 2.320 27 V HA 0.302 4.423 4.120 0.001 0.000 0.257 27 V C -1.776 174.006 176.094 -0.520 0.000 0.996 27 V CA -1.548 60.484 62.300 -0.447 0.000 0.928 27 V CB 1.249 32.773 31.823 -0.499 0.000 1.169 27 V HN 0.186 nan 8.190 nan 0.000 0.475 28 P HA -0.091 nan 4.420 nan 0.000 0.233 28 P C 0.970 178.237 177.300 -0.056 0.000 1.167 28 P CA 0.856 63.890 63.100 -0.110 0.000 0.770 28 P CB 0.081 31.785 31.700 0.008 0.000 0.837 29 Y N -1.197 119.129 120.300 0.043 0.000 2.511 29 Y HA 0.353 4.903 4.550 -0.000 0.000 0.279 29 Y C 1.152 177.089 175.900 0.062 0.000 1.157 29 Y CA -1.003 57.128 58.100 0.051 0.000 1.300 29 Y CB -1.266 37.220 38.460 0.043 0.000 1.052 29 Y HN -0.156 nan 8.280 nan 0.000 0.529 30 Q N 2.822 122.472 119.800 -0.251 0.000 2.297 30 Q HA 0.403 4.744 4.340 0.001 0.000 0.267 30 Q C -0.454 175.623 176.000 0.129 0.000 1.006 30 Q CA -0.460 55.306 55.803 -0.061 0.000 0.896 30 Q CB 1.144 29.735 28.738 -0.244 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.392 31 V N 1.129 121.161 119.914 0.196 0.000 2.919 31 V HA 0.806 4.927 4.120 0.001 0.000 0.316 31 V C -0.515 175.744 176.094 0.274 0.000 1.077 31 V CA -0.787 61.632 62.300 0.197 0.000 0.977 31 V CB 1.963 33.844 31.823 0.097 0.000 1.039 31 V HN 0.730 nan 8.190 nan 0.000 0.441 32 S N 3.107 118.865 115.700 0.097 0.000 2.437 32 S HA 0.680 5.151 4.470 0.001 0.000 0.305 32 S C -0.608 173.859 174.600 -0.222 0.000 1.109 32 S CA -0.740 57.437 58.200 -0.040 0.000 1.099 32 S CB 0.435 63.392 63.200 -0.406 0.000 1.004 32 S HN 0.758 nan 8.310 nan 0.000 0.475 33 L N 4.908 125.870 121.223 -0.436 0.000 2.276 33 L HA 0.496 4.837 4.340 0.001 0.000 0.286 33 L C 0.383 176.775 176.870 -0.796 0.000 1.061 33 L CA -0.564 53.883 54.840 -0.654 0.000 0.807 33 L CB 0.935 42.425 42.059 -0.950 0.000 1.177 33 L HN 0.724 nan 8.230 nan 0.000 0.429 38 G N 1.461 110.145 108.800 -0.194 0.000 2.159 38 G HA2 -0.254 3.707 3.960 0.001 0.000 0.256 38 G HA3 -0.254 3.707 3.960 0.001 0.000 0.256 38 G C -0.250 174.726 174.900 0.126 0.000 0.977 38 G CA 0.984 46.073 45.100 -0.019 0.000 0.652 38 G HN 1.535 nan 8.290 nan 0.000 0.531 39 Y N -3.679 116.593 120.300 -0.047 0.000 2.717 39 Y HA 0.624 5.175 4.550 0.002 0.000 0.345 39 Y C -0.507 175.387 175.900 -0.011 0.000 1.187 39 Y CA -1.239 56.839 58.100 -0.037 0.000 1.128 39 Y CB 0.139 38.579 38.460 -0.033 0.000 1.360 39 Y HN 0.464 nan 8.280 nan 0.000 0.467 40 H N 2.886 121.924 119.070 -0.053 0.000 2.848 40 H HA 0.341 4.897 4.556 0.001 0.000 0.317 40 H C -0.055 175.290 175.328 0.028 0.000 1.046 40 H CA 0.403 56.350 56.048 -0.168 0.000 1.470 40 H CB 0.605 30.235 29.762 -0.220 0.000 1.483 40 H HN 0.660 nan 8.280 nan 0.000 0.548 41 F N 1.094 120.580 119.950 -0.774 0.000 2.834 41 F HA 0.442 4.970 4.527 0.001 0.000 0.332 41 F C -0.502 175.056 175.800 -0.405 0.000 1.056 41 F CA -0.683 57.077 58.000 -0.399 0.000 1.178 41 F CB 0.090 38.953 39.000 -0.228 0.000 1.037 41 F HN 0.457 nan 8.300 nan 0.000 0.580 42 c N 0.619 118.492 118.600 -1.212 0.000 3.312 42 c HA 0.746 5.317 4.570 0.001 0.000 0.332 42 c C 0.647 174.498 174.090 -0.399 0.000 1.340 42 c CA -0.599 55.384 56.329 -0.577 0.000 1.265 42 c CB 1.139 43.371 42.510 -0.463 0.000 1.563 42 c HN 0.697 nan 8.230 nan 0.000 0.471 43 G N -0.022 108.766 108.800 -0.020 0.000 2.535 43 G HA2 0.798 4.759 3.960 0.001 0.000 0.303 43 G HA3 0.798 4.759 3.960 0.001 0.000 0.303 43 G C -0.206 174.705 174.900 0.019 0.000 1.237 43 G CA 0.250 45.420 45.100 0.118 0.000 0.986 43 G HN 1.431 nan 8.290 nan 0.000 0.494 44 G N -1.930 106.921 108.800 0.085 0.000 2.550 44 G HA2 0.521 4.482 3.960 0.001 0.000 0.293 44 G HA3 0.521 4.482 3.960 0.001 0.000 0.293 44 G C -1.413 173.571 174.900 0.141 0.000 1.402 44 G CA -0.311 44.837 45.100 0.080 0.000 0.784 44 G HN 0.862 nan 8.290 nan 0.000 0.482 45 S N -0.482 115.309 115.700 0.151 0.000 2.594 45 S HA 0.490 4.960 4.470 0.001 0.000 0.296 45 S C -0.715 173.992 174.600 0.178 0.000 1.124 45 S CA -0.476 57.851 58.200 0.212 0.000 1.011 45 S CB 1.652 64.965 63.200 0.189 0.000 1.016 45 S HN 0.727 nan 8.310 nan 0.000 0.485 46 L N 4.914 126.258 121.223 0.203 0.000 2.410 46 L HA 0.403 4.744 4.340 0.001 0.000 0.273 46 L C 0.644 177.602 176.870 0.146 0.000 1.144 46 L CA 0.429 55.368 54.840 0.166 0.000 0.863 46 L CB 0.175 42.330 42.059 0.159 0.000 1.140 46 L HN 0.821 nan 8.230 nan 0.000 0.463 47 I N 0.666 121.320 120.570 0.139 0.000 4.187 47 I HA 0.440 4.610 4.170 0.001 0.000 0.326 47 I C -0.077 176.103 176.117 0.105 0.000 1.302 47 I CA -0.183 61.178 61.300 0.100 0.000 1.196 47 I CB 0.113 38.156 38.000 0.073 0.000 1.095 47 I HN 0.677 nan 8.210 nan 0.000 0.411 48 N N 0.063 118.853 118.700 0.150 0.000 3.308 48 N HA 0.117 4.857 4.740 0.001 0.000 0.276 48 N C 0.425 176.015 175.510 0.134 0.000 1.533 48 N CA -0.030 53.101 53.050 0.134 0.000 0.878 48 N CB 0.485 39.057 38.487 0.141 0.000 1.566 48 N HN -0.088 nan 8.380 nan 0.000 0.546 49 S N -1.538 114.225 115.700 0.104 0.000 2.469 49 S HA -0.129 4.341 4.470 0.001 0.000 0.238 49 S C 0.734 175.356 174.600 0.037 0.000 0.998 49 S CA 1.119 59.359 58.200 0.067 0.000 0.957 49 S CB -0.506 62.723 63.200 0.048 0.000 0.764 49 S HN 0.627 nan 8.310 nan 0.000 0.514 50 Q N -1.246 118.586 119.800 0.053 0.000 2.189 50 Q HA 0.309 4.650 4.340 0.001 0.000 0.223 50 Q C -1.118 174.692 176.000 -0.317 0.000 0.828 50 Q CA -0.210 55.511 55.803 -0.137 0.000 0.967 50 Q CB 0.620 29.244 28.738 -0.190 0.000 1.139 50 Q HN 0.628 nan 8.270 nan 0.000 0.497 51 W N 0.186 121.489 121.300 0.005 0.000 2.998 51 W HA 0.568 5.228 4.660 -0.000 0.000 0.335 51 W C -0.992 175.536 176.519 0.015 0.000 1.110 51 W CA -0.678 56.667 57.345 0.001 0.000 1.230 51 W CB 1.525 30.974 29.460 -0.017 0.000 1.405 51 W HN -0.365 nan 8.180 nan 0.000 0.493 52 V N 3.357 123.438 119.914 0.277 0.000 2.604 52 V HA 0.504 4.624 4.120 0.001 0.000 0.305 52 V C -0.579 175.632 176.094 0.195 0.000 1.043 52 V CA -1.120 61.290 62.300 0.184 0.000 0.888 52 V CB 1.847 33.731 31.823 0.102 0.000 0.995 52 V HN 0.283 nan 8.190 nan 0.000 0.429 53 V N 3.663 123.668 119.914 0.152 0.000 2.439 53 V HA 0.702 4.822 4.120 0.001 0.000 0.282 53 V C 0.275 176.427 176.094 0.096 0.000 1.039 53 V CA 0.315 62.693 62.300 0.130 0.000 0.913 53 V CB 1.518 33.408 31.823 0.112 0.000 0.983 53 V HN 0.985 nan 8.190 nan 0.000 0.460 54 S N 3.068 118.813 115.700 0.074 0.000 2.903 54 S HA 0.875 5.346 4.470 0.001 0.000 0.314 54 S C -0.655 173.933 174.600 -0.021 0.000 1.177 54 S CA 0.061 58.273 58.200 0.021 0.000 0.859 54 S CB 1.695 64.893 63.200 -0.003 0.000 1.265 54 S HN 1.073 nan 8.310 nan 0.000 0.584 55 A N 0.630 123.390 122.820 -0.100 0.000 2.301 55 A HA 0.750 5.070 4.320 0.001 0.000 0.312 55 A C 1.161 178.605 177.584 -0.234 0.000 1.182 55 A CA 0.122 52.050 52.037 -0.181 0.000 0.826 55 A CB 0.498 19.303 19.000 -0.324 0.000 1.134 55 A HN 1.352 nan 8.150 nan 0.000 0.501 56 A N 1.310 123.940 122.820 -0.317 0.000 1.948 56 A HA -0.209 4.112 4.320 0.001 0.000 0.220 56 A C 1.768 179.114 177.584 -0.397 0.000 1.177 56 A CA 1.949 53.686 52.037 -0.499 0.000 0.636 56 A CB -1.055 17.239 19.000 -1.176 0.000 0.815 56 A HN 1.110 nan 8.150 nan 0.000 0.449 57 H N -2.255 116.641 119.070 -0.290 0.000 2.559 57 H HA -0.004 4.553 4.556 0.002 0.000 0.273 57 H C 1.307 176.681 175.328 0.078 0.000 1.000 57 H CA 1.170 57.202 56.048 -0.026 0.000 1.195 57 H CB -0.560 29.255 29.762 0.088 0.000 1.368 57 H HN 0.416 nan 8.280 nan 0.000 0.592 58 c N 0.966 119.448 118.600 -0.195 0.000 2.626 58 c HA 0.073 4.643 4.570 0.001 0.000 0.266 58 c C 0.846 175.037 174.090 0.168 0.000 1.317 58 c CA -0.654 55.694 56.329 0.032 0.000 1.716 58 c CB -2.234 40.258 42.510 -0.031 0.000 1.819 58 c HN 0.539 nan 8.230 nan 0.000 0.578 59 Y N 4.048 124.346 120.300 -0.004 0.000 2.712 59 Y HA 0.279 4.829 4.550 0.001 0.000 0.333 59 Y C 0.636 176.520 175.900 -0.027 0.000 1.225 59 Y CA 0.823 58.925 58.100 0.003 0.000 1.499 59 Y CB 0.079 38.536 38.460 -0.005 0.000 1.288 59 Y HN 0.478 nan 8.280 nan 0.000 0.575 60 K N 2.080 122.149 120.400 -0.552 0.000 2.672 60 K HA 0.497 4.818 4.320 0.001 0.000 0.295 60 K C -1.308 174.966 176.600 -0.544 0.000 1.042 60 K CA -0.770 55.232 56.287 -0.476 0.000 0.869 60 K CB 0.450 32.701 32.500 -0.414 0.000 1.541 60 K HN 0.558 nan 8.250 nan 0.000 0.396 61 S N -1.011 114.476 115.700 -0.356 0.000 2.632 61 S HA 0.550 5.020 4.470 0.001 0.000 0.267 61 S C 0.966 175.426 174.600 -0.232 0.000 1.276 61 S CA 0.334 58.376 58.200 -0.264 0.000 0.998 61 S CB 0.641 63.743 63.200 -0.163 0.000 0.953 61 S HN 1.698 nan 8.310 nan 0.000 0.547 62 G N 0.500 109.197 108.800 -0.172 0.000 2.176 62 G HA2 -0.210 3.751 3.960 0.001 0.000 0.252 62 G HA3 -0.210 3.751 3.960 0.001 0.000 0.252 62 G C -0.091 174.726 174.900 -0.139 0.000 1.024 62 G CA 0.137 45.151 45.100 -0.144 0.000 0.755 62 G HN 0.826 nan 8.290 nan 0.000 0.507 63 I N 0.444 120.942 120.570 -0.120 0.000 2.441 63 I HA 0.264 4.435 4.170 0.001 0.000 0.287 63 I C 0.699 176.771 176.117 -0.075 0.000 1.049 63 I CA 0.005 61.276 61.300 -0.047 0.000 1.381 63 I CB 1.361 39.360 38.000 -0.002 0.000 1.409 63 I HN 0.260 nan 8.210 nan 0.000 0.523 64 Q N 5.783 125.526 119.800 -0.096 0.000 2.316 64 Q HA 0.459 4.800 4.340 0.001 0.000 0.264 64 Q C -1.437 174.467 176.000 -0.161 0.000 0.987 64 Q CA -0.735 54.989 55.803 -0.131 0.000 0.852 64 Q CB 2.123 30.754 28.738 -0.179 0.000 1.287 64 Q HN 0.488 nan 8.270 nan 0.000 0.448 65 V N 4.804 124.646 119.914 -0.119 0.000 2.432 65 V HA 0.407 4.528 4.120 0.001 0.000 0.275 65 V C -0.128 175.912 176.094 -0.090 0.000 1.043 65 V CA -0.327 61.910 62.300 -0.106 0.000 0.925 65 V CB 1.197 32.985 31.823 -0.058 0.000 0.985 65 V HN 0.723 nan 8.190 nan 0.000 0.466 66 R N 5.063 125.492 120.500 -0.120 0.000 2.337 66 R HA 0.634 4.975 4.340 0.001 0.000 0.319 66 R C -1.238 175.092 176.300 0.050 0.000 0.954 66 R CA -0.585 55.483 56.100 -0.055 0.000 0.840 66 R CB 1.324 31.440 30.300 -0.307 0.000 1.164 66 R HN 0.510 nan 8.270 nan 0.000 0.472 70 E N 0.480 120.783 120.200 0.172 0.000 2.313 70 E HA 0.389 4.740 4.350 0.001 0.000 0.272 70 E C 0.079 176.863 176.600 0.307 0.000 1.038 70 E CA -0.195 56.322 56.400 0.195 0.000 0.863 70 E CB 2.541 32.290 29.700 0.083 0.000 1.060 70 E HN 0.203 nan 8.360 nan 0.000 0.402 71 D N 1.470 122.018 120.400 0.247 0.000 3.137 71 D HA -0.044 4.597 4.640 0.001 0.000 0.236 71 D C -0.051 176.451 176.300 0.337 0.000 1.557 71 D CA -0.053 54.120 54.000 0.287 0.000 1.305 71 D CB 0.161 41.046 40.800 0.142 0.000 1.065 71 D HN 0.371 nan 8.370 nan 0.000 0.290 72 N N 0.513 119.320 118.700 0.178 0.000 2.405 72 N HA 0.104 4.844 4.740 0.001 0.000 0.260 72 N C 1.324 176.855 175.510 0.034 0.000 1.152 72 N CA -0.061 53.066 53.050 0.128 0.000 0.948 72 N CB 0.395 38.931 38.487 0.082 0.000 1.111 72 N HN 0.305 nan 8.380 nan 0.000 0.485 73 I N 0.582 121.096 120.570 -0.092 0.000 3.291 73 I HA 0.039 4.210 4.170 0.001 0.000 0.279 73 I C 0.399 176.443 176.117 -0.122 0.000 1.294 73 I CA 0.469 61.608 61.300 -0.269 0.000 1.428 73 I CB -0.098 37.484 38.000 -0.696 0.000 1.070 73 I HN 0.427 nan 8.210 nan 0.000 0.478 74 N N 0.806 119.482 118.700 -0.040 0.000 2.205 74 N HA 0.264 5.004 4.740 0.001 0.000 0.201 74 N C -0.290 175.233 175.510 0.021 0.000 1.128 74 N CA 0.291 53.339 53.050 -0.004 0.000 0.867 74 N CB 1.867 40.361 38.487 0.011 0.000 0.996 74 N HN 0.190 nan 8.380 nan 0.000 0.503 75 V N 1.050 120.982 119.914 0.030 0.000 2.760 75 V HA 0.297 4.418 4.120 0.001 0.000 0.309 75 V C -0.100 176.017 176.094 0.039 0.000 1.077 75 V CA -0.902 61.418 62.300 0.034 0.000 0.910 75 V CB 2.917 34.759 31.823 0.031 0.000 1.008 75 V HN -0.290 nan 8.190 nan 0.000 0.424 76 V N 3.924 123.854 119.914 0.028 0.000 2.415 76 V HA 0.201 4.322 4.120 0.001 0.000 0.267 76 V C 0.940 177.032 176.094 -0.004 0.000 1.042 76 V CA 0.314 62.615 62.300 0.002 0.000 1.000 76 V CB 0.677 32.483 31.823 -0.029 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.478 77 E N 3.374 123.574 120.200 -0.002 0.000 2.473 77 E HA 0.282 4.633 4.350 0.001 0.000 0.204 77 E C 1.562 178.156 176.600 -0.011 0.000 0.994 77 E CA 0.621 57.023 56.400 0.003 0.000 0.945 77 E CB 0.850 30.564 29.700 0.023 0.000 0.990 77 E HN 1.026 nan 8.360 nan 0.000 0.493 78 G N 1.484 110.265 108.800 -0.032 0.000 2.192 78 G HA2 -0.169 3.792 3.960 0.001 0.000 0.193 78 G HA3 -0.169 3.792 3.960 0.001 0.000 0.193 78 G C 0.539 175.415 174.900 -0.041 0.000 0.999 78 G CA -0.116 44.959 45.100 -0.042 0.000 0.659 78 G HN 0.135 nan 8.290 nan 0.000 0.503 79 N N 0.602 119.285 118.700 -0.029 0.000 2.177 79 N HA 0.186 4.926 4.740 0.001 0.000 0.218 79 N C 0.031 175.529 175.510 -0.019 0.000 1.182 79 N CA 0.104 53.144 53.050 -0.017 0.000 0.882 79 N CB 0.849 39.340 38.487 0.006 0.000 1.052 79 N HN 0.520 nan 8.380 nan 0.000 0.519 80 E N 1.143 121.309 120.200 -0.057 0.000 2.390 80 E HA 0.189 4.540 4.350 0.001 0.000 0.261 80 E C -0.162 176.375 176.600 -0.106 0.000 1.076 80 E CA 0.340 56.706 56.400 -0.057 0.000 0.905 80 E CB 0.843 30.442 29.700 -0.169 0.000 0.984 80 E HN 0.060 nan 8.360 nan 0.000 0.427 81 Q N 1.569 121.378 119.800 0.014 0.000 2.292 81 Q HA 0.393 4.734 4.340 0.001 0.000 0.270 81 Q C -1.246 174.901 176.000 0.245 0.000 1.024 81 Q CA -0.643 55.174 55.803 0.023 0.000 0.768 81 Q CB 1.373 30.130 28.738 0.032 0.000 1.250 81 Q HN 0.354 nan 8.270 nan 0.000 0.447 82 F N 3.317 123.245 119.950 -0.037 0.000 2.411 82 F HA 0.571 5.100 4.527 0.004 0.000 0.352 82 F C -0.039 175.733 175.800 -0.047 0.000 1.123 82 F CA -1.297 56.675 58.000 -0.047 0.000 1.044 82 F CB 0.756 39.727 39.000 -0.049 0.000 1.135 82 F HN 0.355 nan 8.300 nan 0.000 0.461 83 I N 1.893 122.530 120.570 0.112 0.000 2.534 83 I HA 0.228 4.399 4.170 0.001 0.000 0.288 83 I C -0.123 175.983 176.117 -0.018 0.000 1.077 83 I CA -0.593 60.726 61.300 0.032 0.000 1.051 83 I CB 2.228 40.231 38.000 0.005 0.000 1.234 83 I HN 0.306 nan 8.210 nan 0.000 0.425 84 S N 3.658 119.340 115.700 -0.030 0.000 2.572 84 S HA 0.376 4.847 4.470 0.001 0.000 0.279 84 S C 0.385 174.939 174.600 -0.078 0.000 1.341 84 S CA -0.619 57.548 58.200 -0.056 0.000 1.043 84 S CB 1.035 64.205 63.200 -0.051 0.000 0.887 84 S HN 0.681 nan 8.310 nan 0.000 0.516 85 A N 2.166 124.934 122.820 -0.086 0.000 2.450 85 A HA 0.378 4.699 4.320 0.001 0.000 0.255 85 A C 1.233 178.756 177.584 -0.103 0.000 1.096 85 A CA -0.220 51.756 52.037 -0.103 0.000 0.778 85 A CB 0.068 19.015 19.000 -0.088 0.000 1.031 85 A HN 0.913 nan 8.150 nan 0.000 0.494 86 S N 1.822 117.444 115.700 -0.130 0.000 2.483 86 S HA 0.203 4.674 4.470 0.001 0.000 0.221 86 S C 0.529 175.077 174.600 -0.088 0.000 1.030 86 S CA 0.288 58.423 58.200 -0.107 0.000 0.925 86 S CB 0.029 63.156 63.200 -0.122 0.000 0.795 86 S HN 0.674 nan 8.310 nan 0.000 0.511 87 K N 0.667 121.003 120.400 -0.108 0.000 2.498 87 K HA 0.630 4.950 4.320 0.001 0.000 0.254 87 K C -1.608 175.003 176.600 0.019 0.000 0.933 87 K CA -0.444 55.825 56.287 -0.030 0.000 0.806 87 K CB 2.323 34.809 32.500 -0.025 0.000 1.301 87 K HN -0.007 nan 8.250 nan 0.000 0.432 88 S N 2.208 117.981 115.700 0.121 0.000 2.707 88 S HA 0.491 4.962 4.470 0.001 0.000 0.303 88 S C -0.666 174.118 174.600 0.306 0.000 1.132 88 S CA -0.663 57.664 58.200 0.212 0.000 1.046 88 S CB 0.521 63.832 63.200 0.185 0.000 1.004 88 S HN 0.416 nan 8.310 nan 0.000 0.483 89 I N 3.352 124.101 120.570 0.299 0.000 2.437 89 I HA 0.311 4.482 4.170 0.001 0.000 0.279 89 I C -0.362 175.941 176.117 0.310 0.000 1.028 89 I CA -0.723 60.748 61.300 0.284 0.000 1.142 89 I CB 1.357 39.523 38.000 0.277 0.000 1.266 89 I HN 0.266 nan 8.210 nan 0.000 0.461 90 V N 5.203 125.231 119.914 0.189 0.000 2.775 90 V HA 0.056 4.177 4.120 0.001 0.000 0.299 90 V C 0.784 176.965 176.094 0.144 0.000 1.062 90 V CA -0.382 61.981 62.300 0.106 0.000 1.063 90 V CB 0.937 32.710 31.823 -0.082 0.000 0.994 90 V HN 0.597 nan 8.190 nan 0.000 0.483 91 H N 6.010 125.022 119.070 -0.097 0.000 3.064 91 H HA 0.007 4.563 4.556 0.001 0.000 0.329 91 H C -1.713 173.529 175.328 -0.143 0.000 1.020 91 H CA -0.872 54.928 56.048 -0.414 0.000 1.402 91 H CB 1.488 30.907 29.762 -0.571 0.000 1.379 91 H HN 0.387 nan 8.280 nan 0.000 0.594 92 P HA -0.082 nan 4.420 nan 0.000 0.221 92 P C 0.414 177.720 177.300 0.010 0.000 1.145 92 P CA 1.280 64.285 63.100 -0.159 0.000 0.795 92 P CB 0.418 32.000 31.700 -0.197 0.000 0.775 93 S N -2.833 113.001 115.700 0.224 0.000 2.664 93 S HA 0.132 4.603 4.470 0.001 0.000 0.245 93 S C 0.004 174.711 174.600 0.178 0.000 1.019 93 S CA -0.563 57.754 58.200 0.194 0.000 0.996 93 S CB -0.699 62.599 63.200 0.164 0.000 0.878 93 S HN 0.088 nan 8.310 nan 0.000 0.493 94 Y N 3.814 124.161 120.300 0.077 0.000 2.712 94 Y HA 0.181 4.732 4.550 0.002 0.000 0.333 94 Y C 0.181 176.067 175.900 -0.023 0.000 1.225 94 Y CA -0.096 58.000 58.100 -0.006 0.000 1.499 94 Y CB 0.252 38.705 38.460 -0.012 0.000 1.288 94 Y HN 0.142 nan 8.280 nan 0.000 0.575 95 N N 3.297 121.560 118.700 -0.727 0.000 2.448 95 N HA 0.081 4.821 4.740 0.001 0.000 0.279 95 N C -0.054 174.886 175.510 -0.950 0.000 1.025 95 N CA 0.226 52.877 53.050 -0.664 0.000 0.898 95 N CB 1.589 39.887 38.487 -0.314 0.000 1.303 95 N HN 0.737 nan 8.380 nan 0.000 0.495 96 S N 2.515 117.705 115.700 -0.850 0.000 2.561 96 S HA -0.073 4.397 4.470 0.001 0.000 0.225 96 S C 1.234 175.653 174.600 -0.302 0.000 0.977 96 S CA 0.452 58.333 58.200 -0.532 0.000 0.926 96 S CB 0.053 63.118 63.200 -0.224 0.000 0.769 96 S HN 0.612 nan 8.310 nan 0.000 0.533 97 N N 2.601 121.125 118.700 -0.294 0.000 2.319 97 N HA -0.080 4.660 4.740 0.001 0.000 0.189 97 N C 1.859 177.207 175.510 -0.270 0.000 1.042 97 N CA 2.462 55.373 53.050 -0.231 0.000 0.879 97 N CB -0.924 37.456 38.487 -0.178 0.000 1.052 97 N HN 0.548 nan 8.380 nan 0.000 0.446 98 T N -0.972 113.428 114.554 -0.257 0.000 3.023 98 T HA 0.095 4.446 4.350 0.001 0.000 0.266 98 T C 1.285 175.807 174.700 -0.297 0.000 1.093 98 T CA 0.930 62.883 62.100 -0.246 0.000 1.129 98 T CB -0.293 68.477 68.868 -0.165 0.000 0.899 98 T HN 0.341 nan 8.240 nan 0.000 0.491 99 L N -0.969 120.079 121.223 -0.291 0.000 4.759 99 L HA -0.172 4.169 4.340 0.001 0.000 0.419 99 L C 0.258 177.131 176.870 0.004 0.000 1.093 99 L CA 0.247 54.982 54.840 -0.175 0.000 1.037 99 L CB -2.752 39.066 42.059 -0.402 0.000 2.095 99 L HN 0.362 nan 8.230 nan 0.000 0.739 100 N N 2.134 120.808 118.700 -0.044 0.000 2.492 100 N HA 0.130 4.871 4.740 0.001 0.000 0.260 100 N C 0.722 176.284 175.510 0.087 0.000 1.215 100 N CA 0.767 53.834 53.050 0.029 0.000 0.923 100 N CB 0.270 38.747 38.487 -0.017 0.000 1.092 100 N HN 0.252 nan 8.380 nan 0.000 0.448 101 N N 0.873 119.621 118.700 0.080 0.000 2.756 101 N HA -0.218 4.522 4.740 0.001 0.000 0.248 101 N C -1.323 174.195 175.510 0.012 0.000 1.062 101 N CA 0.446 53.465 53.050 -0.051 0.000 0.696 101 N CB -1.161 37.172 38.487 -0.257 0.000 0.946 101 N HN 0.643 nan 8.380 nan 0.000 0.548 102 D N 1.319 121.755 120.400 0.059 0.000 2.551 102 D HA 0.407 5.048 4.640 0.001 0.000 0.223 102 D C 0.032 176.236 176.300 -0.159 0.000 1.144 102 D CA 0.063 54.068 54.000 0.009 0.000 1.025 102 D CB -0.227 40.690 40.800 0.196 0.000 1.085 102 D HN 0.514 nan 8.370 nan 0.000 0.506 103 I N 1.920 122.334 120.570 -0.259 0.000 2.752 103 I HA 0.432 4.602 4.170 0.001 0.000 0.295 103 I C -1.788 174.291 176.117 -0.063 0.000 1.219 103 I CA -0.875 60.302 61.300 -0.204 0.000 1.030 103 I CB 1.797 39.548 38.000 -0.415 0.000 1.259 103 I HN 0.131 nan 8.210 nan 0.000 0.423 104 M N 7.453 127.090 119.600 0.061 0.000 2.484 104 M HA 0.550 5.030 4.480 0.001 0.000 0.289 104 M C -2.252 174.190 176.300 0.237 0.000 1.206 104 M CA -0.645 54.765 55.300 0.183 0.000 0.892 104 M CB 2.359 35.020 32.600 0.101 0.000 1.712 104 M HN 0.528 nan 8.290 nan 0.000 0.462 105 L N 4.641 126.043 121.223 0.299 0.000 2.322 105 L HA 0.605 4.946 4.340 0.001 0.000 0.281 105 L C -1.094 175.998 176.870 0.369 0.000 1.014 105 L CA -0.570 54.456 54.840 0.309 0.000 0.815 105 L CB 1.914 44.082 42.059 0.182 0.000 1.247 105 L HN 0.657 nan 8.230 nan 0.000 0.421 106 I N 3.529 124.285 120.570 0.311 0.000 2.378 106 I HA 0.330 4.501 4.170 0.001 0.000 0.291 106 I C -0.163 175.900 176.117 -0.090 0.000 0.992 106 I CA -0.585 60.787 61.300 0.119 0.000 1.154 106 I CB 1.887 39.917 38.000 0.049 0.000 1.315 106 I HN 0.505 nan 8.210 nan 0.000 0.448 107 K N 6.806 126.922 120.400 -0.473 0.000 2.156 107 K HA 0.554 4.875 4.320 0.001 0.000 0.271 107 K C -0.893 175.411 176.600 -0.494 0.000 0.995 107 K CA -0.608 55.080 56.287 -0.999 0.000 0.890 107 K CB 1.070 32.763 32.500 -1.344 0.000 1.073 107 K HN 0.535 nan 8.250 nan 0.000 0.454 108 L N 4.490 125.451 121.223 -0.435 0.000 2.371 108 L HA 0.153 4.493 4.340 0.001 0.000 0.272 108 L C 1.587 178.327 176.870 -0.217 0.000 1.124 108 L CA -0.103 54.592 54.840 -0.242 0.000 0.816 108 L CB 0.956 42.913 42.059 -0.170 0.000 1.129 108 L HN 0.786 nan 8.230 nan 0.000 0.448 109 K N 1.337 121.652 120.400 -0.143 0.000 2.147 109 K HA -0.088 4.233 4.320 0.001 0.000 0.205 109 K C 0.458 177.004 176.600 -0.091 0.000 1.049 109 K CA 1.063 57.283 56.287 -0.110 0.000 0.936 109 K CB 0.281 32.735 32.500 -0.076 0.000 0.722 109 K HN 0.772 nan 8.250 nan 0.000 0.446 110 S N -1.208 114.444 115.700 -0.080 0.000 2.595 110 S HA 0.669 5.140 4.470 0.001 0.000 0.281 110 S C -0.801 173.763 174.600 -0.061 0.000 1.117 110 S CA -0.975 57.189 58.200 -0.060 0.000 0.873 110 S CB 1.829 65.007 63.200 -0.037 0.000 1.108 110 S HN 0.200 nan 8.310 nan 0.000 0.477 111 A N 1.126 123.919 122.820 -0.045 0.000 2.462 111 A HA 0.680 5.000 4.320 0.001 0.000 0.243 111 A C 0.791 178.365 177.584 -0.016 0.000 1.076 111 A CA -0.057 51.961 52.037 -0.032 0.000 0.773 111 A CB -0.598 18.395 19.000 -0.013 0.000 1.010 111 A HN 1.655 nan 8.150 nan 0.000 0.493 112 A N 2.031 124.847 122.820 -0.006 0.000 2.425 112 A HA 0.469 4.790 4.320 0.001 0.000 0.242 112 A C 0.793 178.385 177.584 0.013 0.000 1.077 112 A CA 0.246 52.289 52.037 0.009 0.000 0.781 112 A CB 0.071 19.086 19.000 0.024 0.000 1.020 112 A HN 1.088 nan 8.150 nan 0.000 0.494 113 S N 1.139 116.847 115.700 0.012 0.000 2.399 113 S HA 0.428 4.899 4.470 0.001 0.000 0.301 113 S C -0.071 174.542 174.600 0.021 0.000 1.093 113 S CA -0.454 57.753 58.200 0.013 0.000 1.077 113 S CB -0.794 62.409 63.200 0.005 0.000 0.980 113 S HN 0.470 nan 8.310 nan 0.000 0.494 114 L N 5.620 126.859 121.223 0.026 0.000 2.416 114 L HA 0.357 4.698 4.340 0.001 0.000 0.272 114 L C 0.449 177.336 176.870 0.028 0.000 1.161 114 L CA -0.324 54.536 54.840 0.034 0.000 0.845 114 L CB 0.116 42.198 42.059 0.039 0.000 1.119 114 L HN 0.755 nan 8.230 nan 0.000 0.464 115 N N -0.863 117.856 118.700 0.032 0.000 3.449 115 N HA 0.141 4.882 4.740 0.001 0.000 0.312 115 N C 0.256 175.785 175.510 0.031 0.000 1.582 115 N CA -0.236 52.830 53.050 0.026 0.000 0.850 115 N CB 0.414 38.912 38.487 0.018 0.000 1.822 115 N HN 0.291 nan 8.380 nan 0.000 0.577 116 S N -0.915 114.800 115.700 0.026 0.000 2.447 116 S HA -0.043 4.427 4.470 0.001 0.000 0.233 116 S C 1.120 175.738 174.600 0.030 0.000 1.006 116 S CA 0.646 58.863 58.200 0.029 0.000 0.957 116 S CB -0.409 62.804 63.200 0.023 0.000 0.773 116 S HN 0.566 nan 8.310 nan 0.000 0.507 117 R N 0.099 120.616 120.500 0.027 0.000 2.334 117 R HA 0.354 4.695 4.340 0.001 0.000 0.212 117 R C -0.761 175.559 176.300 0.034 0.000 0.897 117 R CA 0.104 56.219 56.100 0.025 0.000 1.056 117 R CB 0.777 31.091 30.300 0.023 0.000 1.046 117 R HN 0.261 nan 8.270 nan 0.000 0.513 118 V N 1.144 121.084 119.914 0.043 0.000 2.439 118 V HA 0.601 4.722 4.120 0.001 0.000 0.277 118 V C -0.802 175.332 176.094 0.068 0.000 1.008 118 V CA -0.735 61.599 62.300 0.056 0.000 0.846 118 V CB 1.311 33.163 31.823 0.049 0.000 1.031 118 V HN 0.191 nan 8.190 nan 0.000 0.441 119 A N 3.116 125.992 122.820 0.094 0.000 2.572 119 A HA 0.916 5.236 4.320 0.001 0.000 0.295 119 A C -0.318 177.361 177.584 0.158 0.000 1.072 119 A CA -0.526 51.576 52.037 0.109 0.000 0.691 119 A CB 2.019 21.081 19.000 0.105 0.000 1.291 119 A HN 0.544 nan 8.150 nan 0.000 0.404 120 S N -0.097 115.680 115.700 0.128 0.000 2.652 120 S HA 0.621 5.091 4.470 0.001 0.000 0.270 120 S C -0.251 174.401 174.600 0.085 0.000 1.243 120 S CA -0.240 58.035 58.200 0.124 0.000 0.999 120 S CB 1.149 64.400 63.200 0.084 0.000 0.973 120 S HN 0.775 nan 8.310 nan 0.000 0.544 121 I N 1.132 121.701 120.570 -0.002 0.000 2.460 121 I HA 0.381 4.552 4.170 0.001 0.000 0.298 121 I C -0.075 175.978 176.117 -0.105 0.000 0.989 121 I CA -0.052 61.135 61.300 -0.189 0.000 1.173 121 I CB 1.632 39.280 38.000 -0.586 0.000 1.338 121 I HN 0.522 nan 8.210 nan 0.000 0.456 122 S N 6.431 122.070 115.700 -0.102 0.000 2.564 122 S HA 0.451 4.921 4.470 0.001 0.000 0.278 122 S C -0.093 174.476 174.600 -0.052 0.000 1.333 122 S CA -0.528 57.639 58.200 -0.056 0.000 1.048 122 S CB 0.335 63.508 63.200 -0.045 0.000 0.900 122 S HN 0.461 nan 8.310 nan 0.000 0.505 123 L N 3.493 124.703 121.223 -0.022 0.000 2.436 123 L HA 0.325 4.666 4.340 0.001 0.000 0.265 123 L C -2.052 174.817 176.870 -0.002 0.000 1.168 123 L CA -2.053 52.787 54.840 -0.001 0.000 0.815 123 L CB -0.025 42.043 42.059 0.015 0.000 1.109 123 L HN 0.356 nan 8.230 nan 0.000 0.462 124 P HA 0.097 nan 4.420 nan 0.000 0.271 124 P C -0.480 176.822 177.300 0.004 0.000 1.218 124 P CA -0.328 62.773 63.100 0.002 0.000 0.780 124 P CB 0.584 32.291 31.700 0.013 0.000 0.901 128 c N 2.116 120.695 118.600 -0.035 0.000 2.657 128 c HA 0.770 5.340 4.570 0.001 0.000 0.404 128 c C 1.502 175.539 174.090 -0.088 0.000 1.291 128 c CA 0.296 56.591 56.329 -0.057 0.000 2.218 128 c CB -0.306 42.174 42.510 -0.050 0.000 2.687 128 c HN 1.109 nan 8.230 nan 0.000 0.634 129 A N 3.156 125.891 122.820 -0.143 0.000 2.340 129 A HA 0.541 4.862 4.320 0.001 0.000 0.268 129 A C 0.501 177.987 177.584 -0.164 0.000 1.100 129 A CA -0.041 51.899 52.037 -0.161 0.000 0.803 129 A CB 0.270 19.138 19.000 -0.219 0.000 1.043 129 A HN 0.894 nan 8.150 nan 0.000 0.488 133 G N 0.557 109.315 108.800 -0.071 0.000 2.199 133 G HA2 -0.107 3.854 3.960 0.001 0.000 0.254 133 G HA3 -0.107 3.854 3.960 0.001 0.000 0.254 133 G C 0.531 175.391 174.900 -0.066 0.000 0.982 133 G CA 0.695 45.758 45.100 -0.062 0.000 0.632 133 G HN 1.748 nan 8.290 nan 0.000 0.529 134 T N 2.943 117.446 114.554 -0.085 0.000 2.902 134 T HA 0.394 4.744 4.350 0.001 0.000 0.301 134 T C 0.369 175.026 174.700 -0.072 0.000 1.012 134 T CA 0.278 62.329 62.100 -0.082 0.000 1.151 134 T CB 1.071 69.872 68.868 -0.112 0.000 0.946 134 T HN 0.295 nan 8.240 nan 0.000 0.542 135 Q N 1.787 121.560 119.800 -0.045 0.000 2.267 135 Q HA 0.394 4.735 4.340 0.001 0.000 0.255 135 Q C -0.492 175.497 176.000 -0.019 0.000 0.923 135 Q CA -0.169 55.620 55.803 -0.023 0.000 0.925 135 Q CB 1.214 29.954 28.738 0.003 0.000 1.195 135 Q HN 0.721 nan 8.270 nan 0.000 0.417 136 c N 1.865 120.458 118.600 -0.011 0.000 2.971 136 c HA 0.609 5.179 4.570 0.001 0.000 0.310 136 c C -0.536 173.569 174.090 0.025 0.000 1.285 136 c CA -0.895 55.430 56.329 -0.007 0.000 1.593 136 c CB 1.485 43.971 42.510 -0.039 0.000 2.076 136 c HN 0.759 nan 8.230 nan 0.000 0.472 137 L N 2.435 123.680 121.223 0.036 0.000 2.287 137 L HA 0.702 5.043 4.340 0.001 0.000 0.287 137 L C -0.762 176.128 176.870 0.033 0.000 1.022 137 L CA 0.011 54.883 54.840 0.053 0.000 0.814 137 L CB 0.302 42.412 42.059 0.085 0.000 1.217 137 L HN 0.564 nan 8.230 nan 0.000 0.420 138 I N 4.244 124.817 120.570 0.005 0.000 2.441 138 I HA 0.631 4.802 4.170 0.001 0.000 0.295 138 I C -0.236 175.852 176.117 -0.048 0.000 0.994 138 I CA -0.388 60.910 61.300 -0.004 0.000 1.144 138 I CB 1.882 39.882 38.000 -0.001 0.000 1.314 138 I HN 0.729 nan 8.210 nan 0.000 0.445 139 S N 3.236 118.901 115.700 -0.058 0.000 2.588 139 S HA 1.003 5.473 4.470 0.001 0.000 0.275 139 S C -0.524 173.968 174.600 -0.180 0.000 1.130 139 S CA -0.718 57.374 58.200 -0.180 0.000 0.855 139 S CB 2.512 65.562 63.200 -0.250 0.000 1.116 139 S HN 1.137 nan 8.310 nan 0.000 0.472 140 G N -0.257 108.345 108.800 -0.330 0.000 2.313 140 G HA2 0.382 4.343 3.960 0.001 0.000 0.296 140 G HA3 0.382 4.343 3.960 0.001 0.000 0.296 140 G C -1.449 173.222 174.900 -0.381 0.000 1.356 140 G CA -0.795 44.133 45.100 -0.286 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.552 141 W N 1.195 122.417 121.300 -0.131 0.000 3.067 141 W HA 0.398 5.058 4.660 -0.001 0.000 0.417 141 W C 1.063 177.570 176.519 -0.020 0.000 1.029 141 W CA -0.112 57.104 57.345 -0.216 0.000 1.992 141 W CB 0.849 29.940 29.460 -0.615 0.000 1.122 141 W HN 0.804 nan 8.180 nan 0.000 0.681 142 G N 1.190 110.150 108.800 0.267 0.000 2.611 142 G HA2 -0.067 3.893 3.960 0.001 0.000 0.273 142 G HA3 -0.067 3.893 3.960 0.001 0.000 0.273 142 G C 0.068 175.141 174.900 0.287 0.000 1.305 142 G CA -0.400 44.906 45.100 0.344 0.000 1.010 142 G HN -0.054 nan 8.290 nan 0.000 0.509 143 N N -0.838 118.026 118.700 0.275 0.000 2.407 143 N HA -0.007 4.734 4.740 0.001 0.000 0.250 143 N C 1.433 176.917 175.510 -0.044 0.000 1.236 143 N CA 0.800 53.807 53.050 -0.071 0.000 0.879 143 N CB 0.951 39.397 38.487 -0.069 0.000 1.088 143 N HN 0.476 nan 8.380 nan 0.000 0.450 144 T N -0.784 113.703 114.554 -0.112 0.000 3.054 144 T HA 0.254 4.604 4.350 0.001 0.000 0.255 144 T C 0.283 174.949 174.700 -0.057 0.000 1.035 144 T CA 0.067 62.132 62.100 -0.058 0.000 0.941 144 T CB 0.116 68.954 68.868 -0.049 0.000 1.026 144 T HN 0.349 nan 8.240 nan 0.000 0.533 145 K N 1.294 121.646 120.400 -0.081 0.000 2.203 145 K HA 0.484 4.804 4.320 0.001 0.000 0.251 145 K C 0.771 177.355 176.600 -0.028 0.000 0.944 145 K CA -0.288 55.966 56.287 -0.054 0.000 0.829 145 K CB 1.930 34.388 32.500 -0.070 0.000 1.125 145 K HN 0.122 nan 8.250 nan 0.000 0.430 146 S N -0.437 115.258 115.700 -0.010 0.000 2.470 146 S HA -0.047 4.423 4.470 0.001 0.000 0.225 146 S C 0.708 175.314 174.600 0.009 0.000 1.006 146 S CA 0.003 58.208 58.200 0.008 0.000 0.934 146 S CB -0.059 63.149 63.200 0.014 0.000 0.778 146 S HN 0.544 nan 8.310 nan 0.000 0.517 147 S N -0.027 115.672 115.700 -0.001 0.000 2.538 147 S HA 0.748 5.218 4.470 0.001 0.000 0.288 147 S C 0.324 174.917 174.600 -0.011 0.000 1.108 147 S CA -0.264 57.937 58.200 0.001 0.000 0.971 147 S CB 1.212 64.414 63.200 0.004 0.000 1.041 147 S HN 1.552 nan 8.310 nan 0.000 0.483 148 G N 1.755 110.551 108.800 -0.007 0.000 2.750 148 G HA2 0.161 4.122 3.960 0.001 0.000 0.228 148 G HA3 0.161 4.122 3.960 0.001 0.000 0.228 148 G C -0.198 174.671 174.900 -0.052 0.000 1.367 148 G CA -0.127 44.963 45.100 -0.017 0.000 0.871 148 G HN 2.289 nan 8.290 nan 0.000 0.560 149 T N -3.414 111.090 114.554 -0.082 0.000 2.893 149 T HA 0.784 5.135 4.350 0.001 0.000 0.293 149 T C -0.440 174.101 174.700 -0.265 0.000 1.027 149 T CA 0.413 62.384 62.100 -0.214 0.000 0.988 149 T CB 2.085 70.869 68.868 -0.139 0.000 1.043 149 T HN 2.125 nan 8.240 nan 0.000 0.461 150 S N 1.580 117.000 115.700 -0.466 0.000 2.603 150 S HA 0.577 5.047 4.470 0.001 0.000 0.274 150 S C -1.978 172.312 174.600 -0.517 0.000 1.168 150 S CA -0.755 57.242 58.200 -0.338 0.000 0.963 150 S CB 0.661 63.772 63.200 -0.149 0.000 1.078 150 S HN 0.670 nan 8.310 nan 0.000 0.477 151 Y N 4.531 124.867 120.300 0.060 0.000 2.335 151 Y HA 0.500 5.051 4.550 0.001 0.000 0.338 151 Y C -1.731 174.215 175.900 0.076 0.000 0.977 151 Y CA -1.700 56.447 58.100 0.078 0.000 1.114 151 Y CB 1.278 39.794 38.460 0.092 0.000 1.182 151 Y HN 0.498 nan 8.280 nan 0.000 0.463 152 P HA 0.134 nan 4.420 nan 0.000 0.277 152 P C -0.349 177.076 177.300 0.207 0.000 1.240 152 P CA -0.264 62.931 63.100 0.159 0.000 0.798 152 P CB 1.742 33.511 31.700 0.116 0.000 0.979 153 D N -0.178 120.317 120.400 0.158 0.000 2.123 153 D HA -0.033 4.607 4.640 0.001 0.000 0.200 153 D C 0.958 177.413 176.300 0.257 0.000 0.976 153 D CA 1.209 55.301 54.000 0.153 0.000 0.831 153 D CB -0.018 40.842 40.800 0.100 0.000 0.974 153 D HN 0.305 nan 8.370 nan 0.000 0.469 154 V N -0.840 119.211 119.914 0.229 0.000 2.975 154 V HA 0.442 4.563 4.120 0.001 0.000 0.318 154 V C -0.010 176.115 176.094 0.051 0.000 1.077 154 V CA -1.290 61.148 62.300 0.230 0.000 1.000 154 V CB 1.789 33.673 31.823 0.100 0.000 1.066 154 V HN -0.100 nan 8.190 nan 0.000 0.452 155 L N 2.985 124.110 121.223 -0.164 0.000 2.453 155 L HA 0.418 4.758 4.340 0.001 0.000 0.272 155 L C 0.192 176.777 176.870 -0.474 0.000 1.182 155 L CA 0.633 55.011 54.840 -0.769 0.000 0.858 155 L CB -0.021 41.558 42.059 -0.801 0.000 1.120 155 L HN 0.758 nan 8.230 nan 0.000 0.474 156 K N 3.914 124.012 120.400 -0.504 0.000 2.156 156 K HA 0.553 4.873 4.320 0.001 0.000 0.250 156 K C -1.142 175.193 176.600 -0.441 0.000 0.955 156 K CA -0.436 55.623 56.287 -0.380 0.000 0.855 156 K CB 1.719 34.072 32.500 -0.246 0.000 1.101 156 K HN 0.606 nan 8.250 nan 0.000 0.434 157 c N 1.619 119.868 118.600 -0.585 0.000 2.712 157 c HA 0.665 5.235 4.570 0.001 0.000 0.308 157 c C -1.149 172.591 174.090 -0.584 0.000 1.201 157 c CA -0.820 55.116 56.329 -0.656 0.000 1.554 157 c CB 1.425 43.334 42.510 -1.002 0.000 2.117 157 c HN 0.753 nan 8.230 nan 0.000 0.480 158 L N 2.726 123.814 121.223 -0.224 0.000 2.505 158 L HA 0.525 4.866 4.340 0.001 0.000 0.266 158 L C -0.937 176.003 176.870 0.117 0.000 0.954 158 L CA -0.204 54.644 54.840 0.012 0.000 0.852 158 L CB 1.199 43.281 42.059 0.039 0.000 1.282 158 L HN 0.635 nan 8.230 nan 0.000 0.403 159 K N 4.074 124.607 120.400 0.223 0.000 2.258 159 K HA 0.825 5.145 4.320 0.001 0.000 0.284 159 K C -0.767 175.986 176.600 0.255 0.000 1.051 159 K CA -0.132 56.272 56.287 0.195 0.000 0.923 159 K CB 1.335 33.947 32.500 0.187 0.000 1.046 159 K HN 0.715 nan 8.250 nan 0.000 0.474 160 A N 4.391 127.308 122.820 0.162 0.000 2.520 160 A HA 0.569 4.890 4.320 0.001 0.000 0.298 160 A C -2.816 174.739 177.584 -0.049 0.000 1.051 160 A CA -1.530 50.567 52.037 0.099 0.000 0.690 160 A CB 1.479 20.544 19.000 0.108 0.000 1.281 160 A HN 0.446 nan 8.150 nan 0.000 0.402 161 P HA 0.511 nan 4.420 nan 0.000 0.287 161 P C -0.543 176.694 177.300 -0.105 0.000 1.270 161 P CA -0.373 62.649 63.100 -0.129 0.000 0.844 161 P CB 0.955 32.563 31.700 -0.153 0.000 1.068 162 I N 2.338 122.861 120.570 -0.079 0.000 2.556 162 I HA 0.078 4.248 4.170 0.001 0.000 0.284 162 I C 0.963 177.064 176.117 -0.027 0.000 1.114 162 I CA -0.164 61.113 61.300 -0.038 0.000 1.418 162 I CB 0.025 37.908 38.000 -0.194 0.000 1.394 162 I HN 0.106 nan 8.210 nan 0.000 0.552 163 L N 5.110 126.356 121.223 0.038 0.000 2.439 163 L HA 0.302 4.643 4.340 0.001 0.000 0.259 163 L C 0.810 177.696 176.870 0.027 0.000 1.129 163 L CA -0.634 54.217 54.840 0.018 0.000 0.803 163 L CB 1.119 43.198 42.059 0.033 0.000 1.161 163 L HN 0.687 nan 8.230 nan 0.000 0.462 164 S N -1.070 114.637 115.700 0.012 0.000 2.573 164 S HA -0.029 4.442 4.470 0.001 0.000 0.277 164 S C 0.682 175.307 174.600 0.042 0.000 1.346 164 S CA -0.591 57.618 58.200 0.015 0.000 1.034 164 S CB 0.954 64.157 63.200 0.006 0.000 0.879 164 S HN 0.636 nan 8.310 nan 0.000 0.528 165 D N 1.301 121.727 120.400 0.044 0.000 2.149 165 D HA -0.138 4.503 4.640 0.001 0.000 0.198 165 D C 2.163 178.495 176.300 0.054 0.000 0.990 165 D CA 1.761 55.798 54.000 0.062 0.000 0.839 165 D CB -0.276 40.556 40.800 0.053 0.000 0.948 165 D HN 0.708 nan 8.370 nan 0.000 0.460 166 S N 0.030 115.751 115.700 0.036 0.000 2.368 166 S HA -0.166 4.304 4.470 0.001 0.000 0.224 166 S C 2.124 176.740 174.600 0.027 0.000 1.029 166 S CA 2.094 60.312 58.200 0.030 0.000 0.988 166 S CB -0.223 62.988 63.200 0.019 0.000 0.838 166 S HN 0.193 nan 8.310 nan 0.000 0.462 167 S N -0.028 115.686 115.700 0.022 0.000 2.382 167 S HA -0.138 4.332 4.470 0.001 0.000 0.228 167 S C 2.240 176.854 174.600 0.023 0.000 1.027 167 S CA 1.334 59.542 58.200 0.013 0.000 0.991 167 S CB -1.317 61.886 63.200 0.004 0.000 0.823 167 S HN 0.753 nan 8.310 nan 0.000 0.469 168 c N 1.594 120.228 118.600 0.058 0.000 2.432 168 c HA 0.066 4.636 4.570 0.001 0.000 0.277 168 c C 2.707 176.874 174.090 0.127 0.000 1.249 168 c CA 1.350 57.741 56.329 0.104 0.000 1.725 168 c CB -1.315 41.270 42.510 0.126 0.000 2.028 168 c HN 0.692 nan 8.230 nan 0.000 0.477 169 K N 0.206 120.667 120.400 0.103 0.000 2.097 169 K HA -0.095 4.226 4.320 0.001 0.000 0.205 169 K C 2.340 178.983 176.600 0.071 0.000 1.050 169 K CA 1.530 57.882 56.287 0.108 0.000 0.938 169 K CB -0.285 32.265 32.500 0.083 0.000 0.718 169 K HN 0.396 nan 8.250 nan 0.000 0.442 170 S N 0.641 116.359 115.700 0.029 0.000 2.382 170 S HA -0.128 4.342 4.470 0.001 0.000 0.228 170 S C 1.999 176.566 174.600 -0.056 0.000 1.027 170 S CA 1.214 59.412 58.200 -0.005 0.000 0.991 170 S CB -0.119 63.074 63.200 -0.013 0.000 0.823 170 S HN 0.438 nan 8.310 nan 0.000 0.469 171 A N -0.361 122.391 122.820 -0.113 0.000 1.930 171 A HA 0.061 4.382 4.320 0.001 0.000 0.217 171 A C 0.359 177.639 177.584 -0.507 0.000 1.175 171 A CA 0.996 52.821 52.037 -0.353 0.000 0.627 171 A CB -0.248 18.466 19.000 -0.475 0.000 0.815 171 A HN 0.544 nan 8.150 nan 0.000 0.443 172 Y N -0.610 119.725 120.300 0.058 0.000 2.584 172 Y HA 0.347 4.898 4.550 0.001 0.000 0.358 172 Y C -2.788 173.176 175.900 0.108 0.000 1.028 172 Y CA -3.381 54.788 58.100 0.116 0.000 1.148 172 Y CB 0.308 38.881 38.460 0.188 0.000 1.126 172 Y HN 0.094 nan 8.280 nan 0.000 0.658 173 P HA 0.112 nan 4.420 nan 0.000 0.264 173 P C 1.039 178.412 177.300 0.122 0.000 1.193 173 P CA 1.385 64.555 63.100 0.116 0.000 0.763 173 P CB 0.837 32.578 31.700 0.068 0.000 0.810 174 G N 2.946 111.807 108.800 0.102 0.000 2.184 174 G HA2 -0.325 3.636 3.960 0.001 0.000 0.264 174 G HA3 -0.325 3.636 3.960 0.001 0.000 0.264 174 G C 0.732 175.682 174.900 0.085 0.000 0.975 174 G CA 0.347 45.493 45.100 0.076 0.000 0.642 174 G HN 0.580 nan 8.290 nan 0.000 0.536 175 Q N -0.961 118.927 119.800 0.147 0.000 2.316 175 Q HA 0.358 4.699 4.340 0.001 0.000 0.235 175 Q C 0.709 176.836 176.000 0.211 0.000 0.863 175 Q CA -0.033 55.864 55.803 0.155 0.000 0.939 175 Q CB 1.003 29.891 28.738 0.251 0.000 1.108 175 Q HN 0.493 nan 8.270 nan 0.000 0.522 176 I N 2.791 123.488 120.570 0.211 0.000 2.312 176 I HA 0.132 4.302 4.170 0.001 0.000 0.291 176 I C 0.826 177.025 176.117 0.136 0.000 1.031 176 I CA 0.092 61.512 61.300 0.200 0.000 1.293 176 I CB 0.582 38.689 38.000 0.178 0.000 1.403 176 I HN 0.090 nan 8.210 nan 0.000 0.484 177 T N 1.724 116.356 114.554 0.130 0.000 2.849 177 T HA 0.209 4.560 4.350 0.001 0.000 0.276 177 T C 1.305 176.060 174.700 0.092 0.000 0.971 177 T CA -0.153 62.001 62.100 0.090 0.000 0.949 177 T CB 1.117 70.028 68.868 0.072 0.000 1.093 177 T HN 0.581 nan 8.240 nan 0.000 0.545 178 S N 0.196 115.934 115.700 0.064 0.000 2.507 178 S HA -0.058 4.413 4.470 0.001 0.000 0.235 178 S C 1.020 175.666 174.600 0.076 0.000 0.988 178 S CA 0.230 58.465 58.200 0.058 0.000 0.944 178 S CB -0.630 62.583 63.200 0.022 0.000 0.762 178 S HN 0.711 nan 8.310 nan 0.000 0.526 179 N N 0.886 119.644 118.700 0.097 0.000 2.251 179 N HA 0.377 5.118 4.740 0.001 0.000 0.217 179 N C -0.491 175.143 175.510 0.207 0.000 1.124 179 N CA 0.230 53.374 53.050 0.156 0.000 0.843 179 N CB 0.286 38.877 38.487 0.173 0.000 1.024 179 N HN 0.529 nan 8.380 nan 0.000 0.501 180 M N 0.309 120.018 119.600 0.182 0.000 2.572 180 M HA 0.468 4.949 4.480 0.001 0.000 0.299 180 M C -1.240 175.184 176.300 0.207 0.000 1.205 180 M CA -1.025 54.354 55.300 0.133 0.000 0.876 180 M CB 2.528 35.197 32.600 0.114 0.000 1.728 180 M HN -0.043 nan 8.290 nan 0.000 0.458 181 F N -0.935 119.065 119.950 0.084 0.000 2.626 181 F HA 0.852 5.379 4.527 0.000 0.000 0.311 181 F C -1.380 174.473 175.800 0.089 0.000 1.088 181 F CA -1.244 56.800 58.000 0.073 0.000 0.949 181 F CB 0.798 39.839 39.000 0.068 0.000 1.322 181 F HN 0.481 nan 8.300 nan 0.000 0.461 182 c N 2.043 120.808 118.600 0.275 0.000 2.364 182 c HA 0.925 5.496 4.570 0.001 0.000 0.356 182 c C 0.076 174.376 174.090 0.350 0.000 1.201 182 c CA -0.074 56.373 56.329 0.197 0.000 2.227 182 c CB 0.571 43.161 42.510 0.134 0.000 2.387 182 c HN 1.048 nan 8.230 nan 0.000 0.546 183 A N 2.174 125.188 122.820 0.322 0.000 2.476 183 A HA 0.634 4.955 4.320 0.001 0.000 0.280 183 A C -1.558 176.099 177.584 0.121 0.000 1.081 183 A CA -0.338 51.804 52.037 0.176 0.000 0.753 183 A CB 0.335 19.361 19.000 0.044 0.000 1.248 183 A HN 0.791 nan 8.150 nan 0.000 0.424 184 Y N 3.015 123.349 120.300 0.058 0.000 2.385 184 Y HA 0.331 4.881 4.550 0.001 0.000 0.341 184 Y C 1.187 177.105 175.900 0.029 0.000 0.965 184 Y CA -0.420 57.704 58.100 0.039 0.000 1.180 184 Y CB 1.377 39.859 38.460 0.036 0.000 1.139 184 Y HN 0.658 nan 8.280 nan 0.000 0.502 185 L N 1.753 123.036 121.223 0.099 0.000 2.376 185 L HA -0.090 4.251 4.340 0.001 0.000 0.219 185 L C 1.530 178.441 176.870 0.068 0.000 1.133 185 L CA 1.051 55.926 54.840 0.057 0.000 0.816 185 L CB -0.091 41.979 42.059 0.018 0.000 0.933 185 L HN 0.705 nan 8.230 nan 0.000 0.449 186 E N 0.515 120.776 120.200 0.101 0.000 2.482 186 E HA 0.065 4.415 4.350 0.001 0.000 0.196 186 E C 0.697 177.335 176.600 0.065 0.000 1.047 186 E CA 0.366 56.809 56.400 0.071 0.000 0.869 186 E CB 0.097 29.838 29.700 0.069 0.000 0.836 186 E HN 0.460 nan 8.360 nan 0.000 0.520 187 G N 2.266 111.121 108.800 0.092 0.000 3.445 187 G HA2 -0.256 3.705 3.960 0.001 0.000 0.680 187 G HA3 -0.256 3.705 3.960 0.001 0.000 0.680 187 G C -0.798 174.137 174.900 0.059 0.000 0.972 187 G CA -0.132 45.014 45.100 0.075 0.000 0.798 187 G HN 0.127 nan 8.290 nan 0.000 0.461 188 K N 0.502 120.915 120.400 0.022 0.000 6.595 188 K HA -0.015 4.306 4.320 0.001 0.000 0.817 188 K C -0.630 176.075 176.600 0.175 0.000 2.257 188 K CA 1.306 57.606 56.287 0.023 0.000 1.680 188 K CB -0.357 32.006 32.500 -0.228 0.000 2.220 188 K HN 1.102 nan 8.250 nan 0.000 0.275 189 D N 0.294 120.777 120.400 0.138 0.000 2.694 189 D HA 0.290 4.931 4.640 0.001 0.000 0.260 189 D C -0.701 175.680 176.300 0.135 0.000 1.250 189 D CA 0.182 54.281 54.000 0.164 0.000 0.763 189 D CB 1.412 42.290 40.800 0.130 0.000 1.311 189 D HN 0.300 nan 8.370 nan 0.000 0.420 190 S N -0.176 115.626 115.700 0.169 0.000 2.634 190 S HA 0.700 5.171 4.470 0.001 0.000 0.261 190 S C 0.214 174.876 174.600 0.104 0.000 1.271 190 S CA -0.385 57.900 58.200 0.141 0.000 0.985 190 S CB 1.254 64.576 63.200 0.202 0.000 0.968 190 S HN 0.724 nan 8.310 nan 0.000 0.568 191 c N -0.628 118.039 118.600 0.112 0.000 3.293 191 c HA 0.435 5.005 4.570 0.001 0.000 0.362 191 c C -1.117 173.069 174.090 0.159 0.000 1.539 191 c CA -0.585 55.813 56.329 0.115 0.000 1.201 191 c CB 0.723 43.292 42.510 0.098 0.000 1.770 191 c HN 1.019 nan 8.230 nan 0.000 0.440 192 Q N 0.646 120.552 119.800 0.178 0.000 2.315 192 Q HA 0.359 4.700 4.340 0.001 0.000 0.289 192 Q C 1.145 177.320 176.000 0.293 0.000 1.044 192 Q CA 1.556 57.493 55.803 0.224 0.000 0.920 192 Q CB 0.361 29.233 28.738 0.223 0.000 1.214 192 Q HN 1.424 nan 8.270 nan 0.000 0.392 193 G N 2.722 111.693 108.800 0.285 0.000 2.241 193 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 193 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 193 G C 0.437 175.561 174.900 0.374 0.000 0.998 193 G CA 0.273 45.577 45.100 0.340 0.000 0.621 193 G HN 0.702 nan 8.290 nan 0.000 0.519 194 D N 1.011 121.575 120.400 0.273 0.000 2.333 194 D HA 0.168 4.808 4.640 0.001 0.000 0.208 194 D C 1.431 177.841 176.300 0.183 0.000 0.984 194 D CA 0.770 54.903 54.000 0.222 0.000 0.873 194 D CB 0.012 40.911 40.800 0.166 0.000 0.935 194 D HN 0.382 nan 8.370 nan 0.000 0.521 195 S N -0.477 115.333 115.700 0.182 0.000 2.573 195 S HA 0.258 4.729 4.470 0.001 0.000 0.297 195 S C 1.579 176.198 174.600 0.032 0.000 1.280 195 S CA 0.869 59.159 58.200 0.150 0.000 1.061 195 S CB 0.865 64.224 63.200 0.265 0.000 0.812 195 S HN 0.484 nan 8.310 nan 0.000 0.500 196 G N 2.028 110.830 108.800 0.004 0.000 2.253 196 G HA2 -0.195 3.766 3.960 0.001 0.000 0.251 196 G HA3 -0.195 3.766 3.960 0.001 0.000 0.251 196 G C 0.432 175.363 174.900 0.051 0.000 0.998 196 G CA 0.047 45.133 45.100 -0.024 0.000 0.621 196 G HN 1.126 nan 8.290 nan 0.000 0.524 197 G N 0.671 109.529 108.800 0.097 0.000 2.588 197 G HA2 0.658 4.619 3.960 0.001 0.000 0.281 197 G HA3 0.658 4.619 3.960 0.001 0.000 0.281 197 G C -2.192 172.792 174.900 0.140 0.000 1.236 197 G CA -0.416 44.758 45.100 0.123 0.000 0.969 197 G HN 0.333 nan 8.290 nan 0.000 0.504 198 P HA 0.336 nan 4.420 nan 0.000 0.282 198 P C -0.834 176.535 177.300 0.115 0.000 1.249 198 P CA -0.404 62.793 63.100 0.162 0.000 0.806 198 P CB 1.895 33.773 31.700 0.296 0.000 0.984 199 V N 3.540 123.501 119.914 0.079 0.000 2.349 199 V HA 0.222 4.343 4.120 0.001 0.000 0.284 199 V C 0.199 176.311 176.094 0.030 0.000 1.014 199 V CA -0.637 61.672 62.300 0.015 0.000 0.826 199 V CB 1.724 33.511 31.823 -0.060 0.000 1.009 199 V HN 0.265 nan 8.190 nan 0.000 0.431 200 V N 4.147 124.073 119.914 0.020 0.000 2.417 200 V HA 0.506 4.627 4.120 0.001 0.000 0.291 200 V C -0.274 175.810 176.094 -0.016 0.000 1.024 200 V CA -0.298 61.989 62.300 -0.023 0.000 0.861 200 V CB 1.765 33.559 31.823 -0.049 0.000 0.985 200 V HN 0.982 nan 8.190 nan 0.000 0.436 201 c N 3.110 121.687 118.600 -0.039 0.000 2.397 201 c HA 0.573 5.143 4.570 0.001 0.000 0.325 201 c C 0.883 174.948 174.090 -0.041 0.000 1.201 201 c CA -0.710 55.594 56.329 -0.041 0.000 1.377 201 c CB 0.495 42.962 42.510 -0.071 0.000 2.038 201 c HN 1.079 nan 8.230 nan 0.000 0.457 202 S N 1.786 117.471 115.700 -0.026 0.000 3.559 202 S HA -0.121 4.350 4.470 0.001 0.000 0.369 202 S C 1.251 175.834 174.600 -0.029 0.000 0.987 202 S CA 1.574 59.761 58.200 -0.023 0.000 1.187 202 S CB -1.303 61.881 63.200 -0.027 0.000 0.914 202 S HN 2.834 nan 8.310 nan 0.000 0.480 203 G N -0.247 108.533 108.800 -0.032 0.000 2.155 203 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 203 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 203 G C 0.026 174.874 174.900 -0.087 0.000 0.983 203 G CA 0.905 45.974 45.100 -0.051 0.000 0.676 203 G HN 0.766 nan 8.290 nan 0.000 0.528 210 Q N 1.830 121.660 119.800 0.049 0.000 2.376 210 Q HA 0.461 4.801 4.340 0.001 0.000 0.206 210 Q C 0.676 176.859 176.000 0.304 0.000 0.921 210 Q CA 0.886 56.747 55.803 0.097 0.000 0.911 210 Q CB 1.427 30.142 28.738 -0.037 0.000 1.032 210 Q HN 0.730 nan 8.270 nan 0.000 0.510 211 G N 0.144 109.125 108.800 0.301 0.000 2.642 211 G HA2 0.672 4.632 3.960 0.001 0.000 0.293 211 G HA3 0.672 4.632 3.960 0.001 0.000 0.293 211 G C -1.267 173.749 174.900 0.193 0.000 1.341 211 G CA -0.585 44.722 45.100 0.344 0.000 0.916 211 G HN 0.017 nan 8.290 nan 0.000 0.474 212 I N 0.712 121.389 120.570 0.177 0.000 2.465 212 I HA 0.250 4.421 4.170 0.001 0.000 0.291 212 I C 0.012 176.261 176.117 0.219 0.000 1.014 212 I CA -1.082 60.312 61.300 0.157 0.000 1.093 212 I CB 2.370 40.419 38.000 0.082 0.000 1.267 212 I HN 0.125 nan 8.210 nan 0.000 0.431 213 V N 5.113 125.177 119.914 0.250 0.000 2.509 213 V HA -0.034 4.087 4.120 0.001 0.000 0.297 213 V C 0.835 176.972 176.094 0.072 0.000 1.014 213 V CA 0.802 63.211 62.300 0.181 0.000 1.127 213 V CB 0.673 32.617 31.823 0.202 0.000 0.925 213 V HN 0.989 nan 8.190 nan 0.000 0.480 214 S N 5.186 120.836 115.700 -0.083 0.000 3.334 214 S HA 0.353 4.824 4.470 0.001 0.000 0.224 214 S C 0.062 174.767 174.600 0.176 0.000 0.959 214 S CA 0.050 58.332 58.200 0.137 0.000 0.815 214 S CB 0.529 63.801 63.200 0.121 0.000 0.861 214 S HN 0.875 nan 8.310 nan 0.000 0.596 215 W N 0.017 121.154 121.300 -0.271 0.000 2.940 215 W HA 0.652 5.312 4.660 0.001 0.000 0.394 215 W C -0.253 176.086 176.519 -0.301 0.000 1.155 215 W CA -0.393 56.795 57.345 -0.260 0.000 1.165 215 W CB 0.280 29.584 29.460 -0.260 0.000 1.492 215 W HN 0.637 nan 8.180 nan 0.000 0.593 216 G N 0.149 108.967 108.800 0.031 0.000 2.325 216 G HA2 0.407 4.368 3.960 0.001 0.000 0.295 216 G HA3 0.407 4.368 3.960 0.001 0.000 0.295 216 G C -1.988 173.027 174.900 0.190 0.000 1.274 216 G CA 0.016 45.042 45.100 -0.123 0.000 0.857 216 G HN 0.741 nan 8.290 nan 0.000 0.499 220 c N 1.044 119.686 118.600 0.070 0.000 3.370 220 c HA 0.794 5.365 4.570 0.001 0.000 0.190 220 c C -0.642 173.485 174.090 0.061 0.000 1.647 220 c CA -0.631 55.738 56.329 0.067 0.000 1.277 220 c CB -0.748 41.799 42.510 0.062 0.000 2.037 220 c HN 0.612 nan 8.230 nan 0.000 0.537 221 Q N 0.308 120.143 119.800 0.059 0.000 3.036 221 Q HA 0.081 4.421 4.340 0.001 0.000 0.201 221 Q C -1.010 175.015 176.000 0.041 0.000 1.022 221 Q CA -0.306 55.525 55.803 0.047 0.000 1.015 221 Q CB 0.598 29.365 28.738 0.048 0.000 2.190 221 Q HN 0.646 nan 8.270 nan 0.000 0.544 222 K N 1.927 122.344 120.400 0.029 0.000 2.524 222 K HA -0.011 4.310 4.320 0.001 0.000 0.279 222 K C 0.121 176.719 176.600 -0.003 0.000 0.993 222 K CA 0.670 56.969 56.287 0.020 0.000 1.030 222 K CB 0.195 32.703 32.500 0.014 0.000 0.891 222 K HN 0.604 nan 8.250 nan 0.000 0.488 223 N N 2.162 120.854 118.700 -0.014 0.000 2.800 223 N HA -0.174 4.567 4.740 0.001 0.000 0.250 223 N C -1.323 174.106 175.510 -0.135 0.000 1.078 223 N CA 1.288 54.301 53.050 -0.062 0.000 0.804 223 N CB -0.771 37.678 38.487 -0.063 0.000 1.135 223 N HN 0.608 nan 8.380 nan 0.000 0.565 224 K N 0.176 120.531 120.400 -0.075 0.000 2.842 224 K HA 0.244 4.564 4.320 0.001 0.000 0.176 224 K C -2.474 174.172 176.600 0.077 0.000 1.080 224 K CA -1.098 55.146 56.287 -0.072 0.000 0.954 224 K CB 2.066 34.583 32.500 0.028 0.000 1.203 224 K HN 0.046 nan 8.250 nan 0.000 0.611 225 P HA 0.034 nan 4.420 nan 0.000 0.274 225 P C 0.313 177.667 177.300 0.090 0.000 1.256 225 P CA -0.187 62.977 63.100 0.108 0.000 0.795 225 P CB 0.693 32.444 31.700 0.086 0.000 1.038 226 G N -0.322 108.507 108.800 0.048 0.000 2.544 226 G HA2 0.404 4.365 3.960 0.001 0.000 0.242 226 G HA3 0.404 4.365 3.960 0.001 0.000 0.242 226 G C -0.601 174.005 174.900 -0.491 0.000 1.247 226 G CA -0.332 44.634 45.100 -0.222 0.000 0.840 226 G HN 0.346 nan 8.290 nan 0.000 0.578 227 V N 1.671 120.948 119.914 -1.061 0.000 2.555 227 V HA 0.512 4.633 4.120 0.001 0.000 0.302 227 V C -1.036 174.299 176.094 -1.266 0.000 1.038 227 V CA -0.673 60.930 62.300 -1.160 0.000 0.887 227 V CB 1.179 31.861 31.823 -1.901 0.000 0.991 227 V HN 0.651 nan 8.190 nan 0.000 0.434 228 Y N 0.563 120.463 120.300 -0.666 0.000 2.477 228 Y HA 0.493 5.044 4.550 0.001 0.000 0.347 228 Y C 0.694 176.291 175.900 -0.505 0.000 0.981 228 Y CA -0.839 56.878 58.100 -0.639 0.000 1.033 228 Y CB 2.069 39.883 38.460 -1.077 0.000 1.245 228 Y HN 0.564 nan 8.280 nan 0.000 0.455 229 T N 2.606 117.116 114.554 -0.073 0.000 2.870 229 T HA 0.072 4.423 4.350 0.001 0.000 0.300 229 T C 0.020 174.834 174.700 0.189 0.000 0.989 229 T CA -0.486 61.646 62.100 0.054 0.000 1.139 229 T CB 0.235 69.119 68.868 0.027 0.000 0.920 229 T HN 0.396 nan 8.240 nan 0.000 0.537 230 K N 3.754 124.364 120.400 0.350 0.000 2.183 230 K HA 0.239 4.559 4.320 0.001 0.000 0.272 230 K C 0.968 177.844 176.600 0.460 0.000 1.113 230 K CA -0.333 56.254 56.287 0.499 0.000 0.949 230 K CB -0.116 32.640 32.500 0.427 0.000 1.365 230 K HN 0.388 nan 8.250 nan 0.000 0.420 231 V N 3.064 123.219 119.914 0.402 0.000 2.469 231 V HA -0.330 3.790 4.120 0.001 0.000 0.251 231 V C 2.257 178.544 176.094 0.322 0.000 1.064 231 V CA 1.820 64.347 62.300 0.377 0.000 1.066 231 V CB -0.981 30.984 31.823 0.236 0.000 0.667 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 c N 0.228 118.945 118.600 0.196 0.000 2.422 232 c HA -0.046 4.525 4.570 0.001 0.000 0.286 232 c C 2.140 176.261 174.090 0.051 0.000 1.412 232 c CA 0.438 56.826 56.329 0.099 0.000 1.786 232 c CB -1.674 40.860 42.510 0.040 0.000 1.835 232 c HN 0.576 nan 8.230 nan 0.000 0.533 233 N N -0.103 118.596 118.700 -0.002 0.000 2.467 233 N HA 0.061 4.802 4.740 0.001 0.000 0.184 233 N C 0.513 175.791 175.510 -0.386 0.000 1.106 233 N CA 0.860 53.756 53.050 -0.257 0.000 0.892 233 N CB -0.310 37.900 38.487 -0.462 0.000 0.969 233 N HN 0.755 nan 8.380 nan 0.000 0.454 234 Y N -1.084 119.294 120.300 0.130 0.000 2.557 234 Y HA 0.263 4.813 4.550 0.001 0.000 0.247 234 Y C 1.746 177.792 175.900 0.243 0.000 1.164 234 Y CA -0.269 57.970 58.100 0.232 0.000 1.218 234 Y CB 0.312 38.938 38.460 0.276 0.000 1.210 234 Y HN -0.206 nan 8.280 nan 0.000 0.529 235 V N -1.095 118.956 119.914 0.229 0.000 2.343 235 V HA -0.272 3.849 4.120 0.001 0.000 0.247 235 V C 2.331 178.492 176.094 0.112 0.000 1.051 235 V CA 2.320 64.709 62.300 0.148 0.000 1.036 235 V CB -0.574 31.298 31.823 0.083 0.000 0.654 235 V HN 0.351 nan 8.190 nan 0.000 0.451 236 S N -1.549 114.221 115.700 0.116 0.000 2.368 236 S HA -0.253 4.218 4.470 0.001 0.000 0.225 236 S C 1.563 176.230 174.600 0.112 0.000 1.030 236 S CA 1.885 60.136 58.200 0.086 0.000 0.999 236 S CB -0.417 62.833 63.200 0.083 0.000 0.844 236 S HN 0.765 nan 8.310 nan 0.000 0.459 237 W N 2.044 123.378 121.300 0.058 0.000 2.358 237 W HA -0.088 4.574 4.660 0.002 0.000 0.303 237 W C 1.643 178.170 176.519 0.013 0.000 1.208 237 W CA 1.215 58.601 57.345 0.067 0.000 1.274 237 W CB -0.547 29.032 29.460 0.198 0.000 1.138 237 W HN 0.257 nan 8.180 nan 0.000 0.515 238 I N 0.831 121.353 120.570 -0.081 0.000 2.179 238 I HA -0.359 3.812 4.170 0.001 0.000 0.242 238 I C 2.423 178.281 176.117 -0.430 0.000 1.088 238 I CA 1.863 62.941 61.300 -0.371 0.000 1.357 238 I CB -0.648 37.302 38.000 -0.084 0.000 1.051 238 I HN -0.071 nan 8.210 nan 0.000 0.409 239 K N 0.337 120.595 120.400 -0.238 0.000 2.057 239 K HA -0.208 4.113 4.320 0.001 0.000 0.207 239 K C 2.177 178.618 176.600 -0.265 0.000 1.049 239 K CA 1.358 57.510 56.287 -0.226 0.000 0.931 239 K CB -0.185 32.245 32.500 -0.116 0.000 0.714 239 K HN 0.403 nan 8.250 nan 0.000 0.440 240 Q N -0.100 119.553 119.800 -0.244 0.000 2.119 240 Q HA -0.099 4.241 4.340 0.001 0.000 0.201 240 Q C 2.014 177.818 176.000 -0.327 0.000 0.972 240 Q CA 1.535 57.207 55.803 -0.219 0.000 0.847 240 Q CB -0.013 28.649 28.738 -0.127 0.000 0.903 240 Q HN 0.310 nan 8.270 nan 0.000 0.433 241 T N 1.272 115.492 114.554 -0.557 0.000 2.737 241 T HA -0.084 4.266 4.350 0.001 0.000 0.265 241 T C 1.877 176.201 174.700 -0.626 0.000 1.038 241 T CA 0.849 62.568 62.100 -0.635 0.000 1.144 241 T CB -0.147 68.092 68.868 -1.047 0.000 0.866 241 T HN 0.191 nan 8.240 nan 0.000 0.434 242 I N 1.406 121.487 120.570 -0.815 0.000 2.264 242 I HA -0.196 3.974 4.170 0.001 0.000 0.248 242 I C 2.828 178.738 176.117 -0.346 0.000 1.111 242 I CA 1.104 61.859 61.300 -0.908 0.000 1.382 242 I CB -0.387 37.054 38.000 -0.931 0.000 1.060 242 I HN 0.198 nan 8.210 nan 0.000 0.418 243 A N -0.095 122.570 122.820 -0.259 0.000 2.015 243 A HA -0.121 4.199 4.320 0.001 0.000 0.219 243 A C 2.212 179.754 177.584 -0.070 0.000 1.163 243 A CA 1.838 53.802 52.037 -0.122 0.000 0.646 243 A CB -0.365 18.570 19.000 -0.109 0.000 0.806 243 A HN 0.458 nan 8.150 nan 0.000 0.448 244 S N -0.367 115.278 115.700 -0.092 0.000 2.540 244 S HA 0.215 4.686 4.470 0.001 0.000 0.218 244 S C 0.430 175.044 174.600 0.022 0.000 0.977 244 S CA -0.601 57.579 58.200 -0.034 0.000 0.918 244 S CB 0.040 63.213 63.200 -0.045 0.000 0.806 244 S HN 0.577 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.747 118.700 0.078 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.177 53.050 0.211 0.000 0.885 245 N CB 0.000 38.670 38.487 0.305 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667