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 2ah4_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV 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 0.000 176.092 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.038 0.000 1.566 16 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 17 V N 4.151 124.057 119.914 -0.013 0.000 2.394 17 V HA 0.692 4.811 4.120 -0.002 0.000 0.282 17 V C 1.122 177.216 176.094 -0.000 0.000 1.031 17 V CA 0.552 62.845 62.300 -0.012 0.000 0.881 17 V CB 1.258 33.081 31.823 -0.000 0.000 0.982 17 V HN 1.152 nan 8.190 nan 0.000 0.451 18 G N 3.578 112.373 108.800 -0.008 0.000 2.147 18 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.244 18 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.244 18 G C 0.462 175.374 174.900 0.019 0.000 1.005 18 G CA 0.213 45.309 45.100 -0.006 0.000 0.713 18 G HN 1.277 nan 8.290 nan 0.000 0.515 19 G N -0.673 108.139 108.800 0.019 0.000 2.641 19 G HA2 0.871 4.830 3.960 -0.002 0.000 0.239 19 G HA3 0.871 4.830 3.960 -0.002 0.000 0.239 19 G C -0.331 174.633 174.900 0.107 0.000 1.402 19 G CA -0.336 44.790 45.100 0.044 0.000 1.046 19 G HN 1.377 nan 8.290 nan 0.000 0.565 20 Y N -3.184 117.094 120.300 -0.037 0.000 2.588 20 Y HA 0.667 5.216 4.550 -0.002 0.000 0.343 20 Y C -0.256 175.614 175.900 -0.049 0.000 1.065 20 Y CA -1.423 56.655 58.100 -0.037 0.000 1.038 20 Y CB 0.609 39.051 38.460 -0.030 0.000 1.297 20 Y HN 0.403 nan 8.280 nan 0.000 0.467 21 T N 1.932 116.511 114.554 0.042 0.000 2.769 21 T HA 0.078 4.427 4.350 -0.002 0.000 0.293 21 T C 0.848 175.538 174.700 -0.016 0.000 0.931 21 T CA -0.162 61.914 62.100 -0.039 0.000 1.139 21 T CB 0.164 69.044 68.868 0.021 0.000 0.881 21 T HN 0.928 nan 8.240 nan 0.000 0.532 22 c N 2.811 121.305 118.600 -0.176 0.000 2.429 22 c HA 0.315 4.884 4.570 -0.002 0.000 0.277 22 c C 1.707 175.803 174.090 0.011 0.000 1.262 22 c CA 0.491 56.744 56.329 -0.127 0.000 1.733 22 c CB -1.639 40.734 42.510 -0.228 0.000 2.010 22 c HN 1.247 nan 8.230 nan 0.000 0.483 23 G N -0.712 108.080 108.800 -0.014 0.000 2.770 23 G HA2 0.402 4.361 3.960 -0.002 0.000 0.686 23 G HA3 0.402 4.361 3.960 -0.002 0.000 0.686 23 G C -0.490 174.403 174.900 -0.012 0.000 1.180 23 G CA -0.485 44.618 45.100 0.006 0.000 0.767 23 G HN 1.050 nan 8.290 nan 0.000 0.646 24 A N 2.213 125.036 122.820 0.006 0.000 2.548 24 A HA 0.511 4.830 4.320 -0.002 0.000 0.247 24 A C 1.488 179.074 177.584 0.003 0.000 1.067 24 A CA 1.046 53.092 52.037 0.014 0.000 0.757 24 A CB -0.189 18.827 19.000 0.028 0.000 0.996 24 A HN 2.010 nan 8.150 nan 0.000 0.504 25 N N 0.981 119.680 118.700 -0.002 0.000 2.741 25 N HA -0.201 4.538 4.740 -0.002 0.000 0.251 25 N C 0.890 176.377 175.510 -0.038 0.000 1.112 25 N CA 1.640 54.681 53.050 -0.014 0.000 0.750 25 N CB -1.835 36.656 38.487 0.007 0.000 1.119 25 N HN 1.077 nan 8.380 nan 0.000 0.561 26 T N -3.756 110.766 114.554 -0.053 0.000 3.113 26 T HA 0.213 4.562 4.350 -0.002 0.000 0.256 26 T C 0.797 175.437 174.700 -0.099 0.000 1.131 26 T CA 0.452 62.524 62.100 -0.047 0.000 1.074 26 T CB 0.344 69.201 68.868 -0.019 0.000 0.944 26 T HN 0.042 nan 8.240 nan 0.000 0.516 27 V N 3.608 123.399 119.914 -0.205 0.000 2.260 27 V HA 0.315 4.434 4.120 -0.002 0.000 0.263 27 V C -1.719 174.046 176.094 -0.548 0.000 1.036 27 V CA -1.579 60.451 62.300 -0.451 0.000 0.874 27 V CB 1.152 32.682 31.823 -0.488 0.000 1.116 27 V HN 0.204 nan 8.190 nan 0.000 0.454 28 P HA -0.078 nan 4.420 nan 0.000 0.236 28 P C 0.972 178.226 177.300 -0.076 0.000 1.177 28 P CA 0.801 63.820 63.100 -0.135 0.000 0.773 28 P CB 0.100 31.797 31.700 -0.004 0.000 0.878 29 Y N -1.163 119.165 120.300 0.047 0.000 2.511 29 Y HA 0.354 4.903 4.550 -0.002 0.000 0.279 29 Y C 1.139 177.082 175.900 0.071 0.000 1.157 29 Y CA -1.033 57.101 58.100 0.058 0.000 1.300 29 Y CB -1.318 37.171 38.460 0.049 0.000 1.052 29 Y HN -0.160 nan 8.280 nan 0.000 0.529 30 Q N 2.808 122.468 119.800 -0.234 0.000 2.297 30 Q HA 0.394 4.733 4.340 -0.002 0.000 0.267 30 Q C -0.433 175.653 176.000 0.143 0.000 1.006 30 Q CA -0.429 55.353 55.803 -0.035 0.000 0.896 30 Q CB 1.151 29.759 28.738 -0.216 0.000 1.186 30 Q HN 0.360 nan 8.270 nan 0.000 0.392 31 V N 1.236 121.279 119.914 0.214 0.000 2.881 31 V HA 0.801 4.920 4.120 -0.002 0.000 0.316 31 V C -0.543 175.734 176.094 0.305 0.000 1.070 31 V CA -0.732 61.701 62.300 0.222 0.000 0.976 31 V CB 1.990 33.889 31.823 0.127 0.000 1.038 31 V HN 0.740 nan 8.190 nan 0.000 0.446 32 S N 3.511 119.296 115.700 0.142 0.000 2.437 32 S HA 0.672 5.140 4.470 -0.002 0.000 0.305 32 S C -0.583 173.915 174.600 -0.170 0.000 1.109 32 S CA -0.746 57.454 58.200 -0.001 0.000 1.099 32 S CB 0.351 63.340 63.200 -0.352 0.000 1.004 32 S HN 0.763 nan 8.310 nan 0.000 0.475 33 L N 4.962 125.958 121.223 -0.378 0.000 2.276 33 L HA 0.495 4.834 4.340 -0.002 0.000 0.286 33 L C 0.419 176.864 176.870 -0.710 0.000 1.061 33 L CA -0.565 53.918 54.840 -0.595 0.000 0.807 33 L CB 0.892 42.413 42.059 -0.897 0.000 1.177 33 L HN 0.714 nan 8.230 nan 0.000 0.429 38 G N 1.207 109.774 108.800 -0.387 0.000 2.213 38 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.226 38 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.226 38 G C -0.323 174.552 174.900 -0.041 0.000 0.992 38 G CA 0.637 45.636 45.100 -0.169 0.000 0.632 38 G HN 1.484 nan 8.290 nan 0.000 0.511 39 Y N -2.500 117.775 120.300 -0.043 0.000 2.620 39 Y HA 0.672 5.221 4.550 -0.002 0.000 0.331 39 Y C -0.401 175.506 175.900 0.012 0.000 1.173 39 Y CA -1.370 56.711 58.100 -0.032 0.000 1.076 39 Y CB 0.087 38.528 38.460 -0.031 0.000 1.336 39 Y HN 0.437 nan 8.280 nan 0.000 0.459 40 H N 2.670 121.748 119.070 0.013 0.000 3.004 40 H HA 0.270 4.825 4.556 -0.002 0.000 0.316 40 H C -0.032 175.390 175.328 0.156 0.000 1.014 40 H CA 0.643 56.644 56.048 -0.077 0.000 1.454 40 H CB 0.505 30.161 29.762 -0.176 0.000 1.472 40 H HN 0.673 nan 8.280 nan 0.000 0.571 41 F N 0.989 120.558 119.950 -0.635 0.000 2.834 41 F HA 0.438 4.964 4.527 -0.002 0.000 0.332 41 F C -0.492 175.064 175.800 -0.407 0.000 1.056 41 F CA -0.699 57.093 58.000 -0.347 0.000 1.178 41 F CB 0.054 38.996 39.000 -0.097 0.000 1.037 41 F HN 0.467 nan 8.300 nan 0.000 0.580 42 c N 0.635 118.561 118.600 -1.123 0.000 3.312 42 c HA 0.727 5.296 4.570 -0.002 0.000 0.332 42 c C 0.644 174.554 174.090 -0.300 0.000 1.340 42 c CA -0.637 55.391 56.329 -0.503 0.000 1.265 42 c CB 1.122 43.404 42.510 -0.381 0.000 1.563 42 c HN 0.700 nan 8.230 nan 0.000 0.471 43 G N 0.077 108.905 108.800 0.048 0.000 2.535 43 G HA2 0.765 4.724 3.960 -0.002 0.000 0.303 43 G HA3 0.765 4.724 3.960 -0.002 0.000 0.303 43 G C -0.148 174.797 174.900 0.074 0.000 1.237 43 G CA 0.328 45.530 45.100 0.170 0.000 0.986 43 G HN 1.432 nan 8.290 nan 0.000 0.494 44 G N -1.850 107.025 108.800 0.125 0.000 2.550 44 G HA2 0.530 4.489 3.960 -0.002 0.000 0.293 44 G HA3 0.530 4.489 3.960 -0.002 0.000 0.293 44 G C -1.376 173.624 174.900 0.168 0.000 1.402 44 G CA -0.333 44.839 45.100 0.118 0.000 0.784 44 G HN 0.867 nan 8.290 nan 0.000 0.482 45 S N -0.505 115.299 115.700 0.174 0.000 2.594 45 S HA 0.476 4.945 4.470 -0.002 0.000 0.296 45 S C -0.829 173.885 174.600 0.190 0.000 1.124 45 S CA -0.474 57.859 58.200 0.222 0.000 1.011 45 S CB 1.666 64.980 63.200 0.190 0.000 1.016 45 S HN 0.718 nan 8.310 nan 0.000 0.485 46 L N 5.047 126.397 121.223 0.211 0.000 2.369 46 L HA 0.423 4.762 4.340 -0.002 0.000 0.279 46 L C 0.607 177.570 176.870 0.156 0.000 1.108 46 L CA 0.280 55.226 54.840 0.176 0.000 0.852 46 L CB 0.071 42.231 42.059 0.169 0.000 1.169 46 L HN 0.816 nan 8.230 nan 0.000 0.452 47 I N 1.041 121.698 120.570 0.145 0.000 4.070 47 I HA 0.434 4.603 4.170 -0.002 0.000 0.328 47 I C -0.077 176.101 176.117 0.102 0.000 1.298 47 I CA -0.185 61.177 61.300 0.102 0.000 1.173 47 I CB -0.042 38.005 38.000 0.078 0.000 1.051 47 I HN 0.678 nan 8.210 nan 0.000 0.409 48 N N -0.241 118.546 118.700 0.144 0.000 3.308 48 N HA 0.102 4.841 4.740 -0.002 0.000 0.276 48 N C 0.420 176.013 175.510 0.140 0.000 1.533 48 N CA -0.071 53.059 53.050 0.133 0.000 0.878 48 N CB 0.500 39.068 38.487 0.135 0.000 1.566 48 N HN -0.096 nan 8.380 nan 0.000 0.546 49 S N -1.682 114.086 115.700 0.113 0.000 2.469 49 S HA -0.154 4.315 4.470 -0.002 0.000 0.238 49 S C 1.006 175.642 174.600 0.060 0.000 0.998 49 S CA 1.406 59.654 58.200 0.080 0.000 0.957 49 S CB -0.354 62.881 63.200 0.059 0.000 0.764 49 S HN 0.669 nan 8.310 nan 0.000 0.514 50 Q N -1.155 118.697 119.800 0.087 0.000 2.164 50 Q HA 0.330 4.669 4.340 -0.002 0.000 0.226 50 Q C -1.375 174.483 176.000 -0.237 0.000 0.813 50 Q CA -0.399 55.361 55.803 -0.072 0.000 0.978 50 Q CB 0.706 29.371 28.738 -0.121 0.000 1.149 50 Q HN 0.650 nan 8.270 nan 0.000 0.489 51 W N -0.335 120.974 121.300 0.014 0.000 3.022 51 W HA 0.573 5.232 4.660 -0.002 0.000 0.335 51 W C -1.065 175.470 176.519 0.028 0.000 1.133 51 W CA -0.678 56.674 57.345 0.011 0.000 1.219 51 W CB 1.578 31.032 29.460 -0.010 0.000 1.409 51 W HN -0.347 nan 8.180 nan 0.000 0.507 52 V N 3.328 123.414 119.914 0.286 0.000 2.604 52 V HA 0.542 4.661 4.120 -0.002 0.000 0.305 52 V C -0.581 175.643 176.094 0.217 0.000 1.043 52 V CA -1.107 61.314 62.300 0.202 0.000 0.888 52 V CB 1.827 33.725 31.823 0.126 0.000 0.995 52 V HN 0.286 nan 8.190 nan 0.000 0.429 53 V N 3.494 123.514 119.914 0.176 0.000 2.427 53 V HA 0.723 4.842 4.120 -0.002 0.000 0.286 53 V C 0.207 176.384 176.094 0.138 0.000 1.034 53 V CA 0.217 62.615 62.300 0.163 0.000 0.893 53 V CB 1.658 33.567 31.823 0.143 0.000 0.982 53 V HN 0.976 nan 8.190 nan 0.000 0.452 54 S N 2.831 118.608 115.700 0.128 0.000 2.903 54 S HA 0.869 5.338 4.470 -0.002 0.000 0.314 54 S C -0.567 174.077 174.600 0.074 0.000 1.177 54 S CA 0.053 58.311 58.200 0.097 0.000 0.859 54 S CB 1.713 64.960 63.200 0.078 0.000 1.265 54 S HN 1.093 nan 8.310 nan 0.000 0.584 55 A N 0.667 123.523 122.820 0.060 0.000 2.327 55 A HA 0.723 5.042 4.320 -0.002 0.000 0.283 55 A C 1.216 178.780 177.584 -0.032 0.000 1.127 55 A CA 0.181 52.230 52.037 0.022 0.000 0.810 55 A CB 0.301 19.347 19.000 0.076 0.000 1.066 55 A HN 1.335 nan 8.150 nan 0.000 0.492 56 A N 0.709 123.398 122.820 -0.218 0.000 1.978 56 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 56 A C 1.802 179.201 177.584 -0.308 0.000 1.170 56 A CA 2.263 54.025 52.037 -0.457 0.000 0.636 56 A CB -0.833 17.421 19.000 -1.244 0.000 0.810 56 A HN 1.095 nan 8.150 nan 0.000 0.448 57 H N -1.158 117.761 119.070 -0.253 0.000 2.561 57 H HA -0.027 4.529 4.556 -0.001 0.000 0.278 57 H C 1.372 176.760 175.328 0.100 0.000 1.014 57 H CA 1.007 57.077 56.048 0.036 0.000 1.211 57 H CB -0.506 29.327 29.762 0.118 0.000 1.365 57 H HN 0.434 nan 8.280 nan 0.000 0.594 58 c N 0.199 118.835 118.600 0.061 0.000 2.626 58 c HA 0.089 4.658 4.570 -0.002 0.000 0.266 58 c C 0.598 174.774 174.090 0.143 0.000 1.317 58 c CA -0.529 55.871 56.329 0.117 0.000 1.716 58 c CB -2.076 40.529 42.510 0.157 0.000 1.819 58 c HN 0.571 nan 8.230 nan 0.000 0.578 59 Y N 4.257 124.568 120.300 0.019 0.000 2.712 59 Y HA 0.306 4.855 4.550 -0.001 0.000 0.333 59 Y C 0.470 176.348 175.900 -0.038 0.000 1.225 59 Y CA 0.497 58.608 58.100 0.017 0.000 1.499 59 Y CB 0.053 38.517 38.460 0.006 0.000 1.288 59 Y HN 0.500 nan 8.280 nan 0.000 0.575 60 K N 2.402 122.114 120.400 -1.147 0.000 2.615 60 K HA 0.590 4.909 4.320 -0.002 0.000 0.291 60 K C -1.247 174.785 176.600 -0.946 0.000 1.017 60 K CA -0.721 54.881 56.287 -1.142 0.000 0.882 60 K CB 0.692 32.777 32.500 -0.692 0.000 1.522 60 K HN 0.576 nan 8.250 nan 0.000 0.412 61 S N -0.683 114.682 115.700 -0.558 0.000 2.617 61 S HA 0.537 5.006 4.470 -0.002 0.000 0.269 61 S C 0.911 175.377 174.600 -0.222 0.000 1.292 61 S CA 0.163 58.206 58.200 -0.262 0.000 1.010 61 S CB 0.645 63.775 63.200 -0.115 0.000 0.944 61 S HN 1.663 nan 8.310 nan 0.000 0.536 62 G N 0.748 109.464 108.800 -0.140 0.000 2.212 62 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.255 62 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.255 62 G C -0.197 174.629 174.900 -0.124 0.000 1.062 62 G CA -0.023 45.002 45.100 -0.126 0.000 0.815 62 G HN 0.807 nan 8.290 nan 0.000 0.497 63 I N 0.327 120.845 120.570 -0.087 0.000 2.395 63 I HA 0.344 4.513 4.170 -0.002 0.000 0.289 63 I C 0.787 176.868 176.117 -0.059 0.000 1.023 63 I CA -0.284 60.997 61.300 -0.031 0.000 1.350 63 I CB 1.425 39.440 38.000 0.024 0.000 1.409 63 I HN 0.418 nan 8.210 nan 0.000 0.507 64 Q N 6.334 126.083 119.800 -0.086 0.000 2.838 64 Q HA 0.662 5.001 4.340 -0.002 0.000 0.189 64 Q C -0.987 174.936 176.000 -0.129 0.000 1.029 64 Q CA -0.835 54.901 55.803 -0.111 0.000 0.919 64 Q CB 1.627 30.269 28.738 -0.160 0.000 2.121 64 Q HN 0.551 nan 8.270 nan 0.000 0.455 65 R N 0.489 120.955 120.500 -0.056 0.000 3.008 65 R HA 0.266 4.605 4.340 -0.002 0.000 0.284 65 R C -1.621 174.744 176.300 0.107 0.000 1.187 65 R CA -0.239 55.881 56.100 0.033 0.000 1.139 65 R CB 0.535 30.717 30.300 -0.198 0.000 1.273 65 R HN 0.401 nan 8.270 nan 0.000 0.410 70 E N 0.498 120.807 120.200 0.182 0.000 2.331 70 E HA 0.360 4.709 4.350 -0.002 0.000 0.272 70 E C 0.104 176.891 176.600 0.312 0.000 1.036 70 E CA -0.165 56.362 56.400 0.213 0.000 0.864 70 E CB 2.548 32.323 29.700 0.126 0.000 1.035 70 E HN 0.224 nan 8.360 nan 0.000 0.408 71 D N 1.748 122.296 120.400 0.247 0.000 3.136 71 D HA -0.041 4.598 4.640 -0.002 0.000 0.254 71 D C -0.037 176.466 176.300 0.338 0.000 1.563 71 D CA -0.021 54.147 54.000 0.280 0.000 1.225 71 D CB 0.216 41.099 40.800 0.138 0.000 1.079 71 D HN 0.355 nan 8.370 nan 0.000 0.314 72 N N 0.360 119.167 118.700 0.180 0.000 2.420 72 N HA 0.127 4.866 4.740 -0.002 0.000 0.262 72 N C 1.247 176.771 175.510 0.023 0.000 1.144 72 N CA -0.065 53.060 53.050 0.126 0.000 0.952 72 N CB 0.534 39.069 38.487 0.081 0.000 1.081 72 N HN 0.295 nan 8.380 nan 0.000 0.480 73 I N 0.251 120.751 120.570 -0.117 0.000 3.444 73 I HA 0.041 4.210 4.170 -0.002 0.000 0.287 73 I C 0.279 176.316 176.117 -0.134 0.000 1.302 73 I CA 0.773 61.904 61.300 -0.281 0.000 1.368 73 I CB -0.184 37.408 38.000 -0.680 0.000 1.048 73 I HN 0.504 nan 8.210 nan 0.000 0.487 74 N N -0.006 118.662 118.700 -0.053 0.000 2.184 74 N HA 0.283 5.022 4.740 -0.002 0.000 0.206 74 N C -0.768 174.750 175.510 0.014 0.000 1.151 74 N CA -0.140 52.900 53.050 -0.016 0.000 0.878 74 N CB 1.398 39.883 38.487 -0.003 0.000 1.014 74 N HN 0.092 nan 8.380 nan 0.000 0.512 75 V N 1.300 121.230 119.914 0.026 0.000 2.686 75 V HA 0.284 4.403 4.120 -0.002 0.000 0.306 75 V C -0.235 175.886 176.094 0.046 0.000 1.065 75 V CA -0.927 61.393 62.300 0.035 0.000 0.894 75 V CB 2.313 34.155 31.823 0.031 0.000 1.004 75 V HN -0.264 nan 8.190 nan 0.000 0.424 76 V N 4.107 124.045 119.914 0.040 0.000 2.427 76 V HA 0.233 4.352 4.120 -0.002 0.000 0.268 76 V C 0.896 176.991 176.094 0.001 0.000 1.046 76 V CA 0.258 62.569 62.300 0.019 0.000 0.970 76 V CB 0.756 32.576 31.823 -0.006 0.000 1.001 76 V HN 1.037 nan 8.190 nan 0.000 0.476 77 E N 3.301 123.501 120.200 0.000 0.000 2.511 77 E HA 0.300 4.649 4.350 -0.002 0.000 0.209 77 E C 1.533 178.125 176.600 -0.012 0.000 0.986 77 E CA 0.609 57.010 56.400 0.003 0.000 0.974 77 E CB 0.964 30.677 29.700 0.022 0.000 1.030 77 E HN 1.025 nan 8.360 nan 0.000 0.490 78 G N 1.473 110.252 108.800 -0.035 0.000 2.229 78 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.189 78 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.189 78 G C 0.601 175.471 174.900 -0.050 0.000 1.000 78 G CA -0.146 44.926 45.100 -0.046 0.000 0.663 78 G HN 0.131 nan 8.290 nan 0.000 0.493 79 N N 0.689 119.366 118.700 -0.040 0.000 2.177 79 N HA 0.182 4.921 4.740 -0.002 0.000 0.218 79 N C 0.026 175.511 175.510 -0.041 0.000 1.182 79 N CA 0.127 53.158 53.050 -0.030 0.000 0.882 79 N CB 0.775 39.261 38.487 -0.003 0.000 1.052 79 N HN 0.523 nan 8.380 nan 0.000 0.519 80 E N 1.148 121.293 120.200 -0.092 0.000 2.383 80 E HA 0.163 4.512 4.350 -0.002 0.000 0.264 80 E C -0.164 176.322 176.600 -0.191 0.000 1.050 80 E CA 0.410 56.732 56.400 -0.130 0.000 0.896 80 E CB 0.815 30.322 29.700 -0.322 0.000 0.982 80 E HN 0.063 nan 8.360 nan 0.000 0.424 81 Q N 1.686 121.444 119.800 -0.070 0.000 2.292 81 Q HA 0.395 4.734 4.340 -0.002 0.000 0.270 81 Q C -1.257 174.852 176.000 0.182 0.000 1.024 81 Q CA -0.654 55.125 55.803 -0.040 0.000 0.768 81 Q CB 1.337 30.080 28.738 0.009 0.000 1.250 81 Q HN 0.361 nan 8.270 nan 0.000 0.447 82 F N 3.360 123.294 119.950 -0.028 0.000 2.402 82 F HA 0.558 5.084 4.527 -0.001 0.000 0.355 82 F C -0.089 175.689 175.800 -0.038 0.000 1.123 82 F CA -1.265 56.712 58.000 -0.038 0.000 1.021 82 F CB 0.735 39.711 39.000 -0.041 0.000 1.160 82 F HN 0.340 nan 8.300 nan 0.000 0.451 83 I N 2.078 122.725 120.570 0.128 0.000 2.512 83 I HA 0.247 4.416 4.170 -0.002 0.000 0.287 83 I C -0.098 176.018 176.117 -0.001 0.000 1.069 83 I CA -0.510 60.816 61.300 0.044 0.000 1.056 83 I CB 2.089 40.101 38.000 0.020 0.000 1.229 83 I HN 0.317 nan 8.210 nan 0.000 0.429 84 S N 3.667 119.358 115.700 -0.016 0.000 2.585 84 S HA 0.471 4.940 4.470 -0.002 0.000 0.273 84 S C 0.386 174.952 174.600 -0.057 0.000 1.339 84 S CA -0.628 57.548 58.200 -0.040 0.000 1.028 84 S CB 1.195 64.373 63.200 -0.037 0.000 0.906 84 S HN 0.688 nan 8.310 nan 0.000 0.528 85 A N 1.835 124.618 122.820 -0.061 0.000 2.440 85 A HA 0.382 4.701 4.320 -0.002 0.000 0.251 85 A C 1.257 178.795 177.584 -0.076 0.000 1.089 85 A CA -0.203 51.788 52.037 -0.077 0.000 0.779 85 A CB 0.106 19.075 19.000 -0.052 0.000 1.022 85 A HN 0.910 nan 8.150 nan 0.000 0.492 86 S N 1.250 116.884 115.700 -0.110 0.000 2.470 86 S HA 0.155 4.624 4.470 -0.002 0.000 0.222 86 S C 0.493 175.053 174.600 -0.066 0.000 1.024 86 S CA 0.649 58.795 58.200 -0.090 0.000 0.931 86 S CB -0.286 62.844 63.200 -0.117 0.000 0.791 86 S HN 0.932 nan 8.310 nan 0.000 0.513 87 K N 0.546 120.899 120.400 -0.078 0.000 2.568 87 K HA 0.561 4.880 4.320 -0.002 0.000 0.273 87 K C -1.488 175.130 176.600 0.030 0.000 0.951 87 K CA -0.639 55.641 56.287 -0.012 0.000 0.854 87 K CB 1.533 34.030 32.500 -0.005 0.000 1.424 87 K HN 0.083 nan 8.250 nan 0.000 0.427 88 S N 2.325 118.096 115.700 0.118 0.000 2.526 88 S HA 0.684 5.153 4.470 -0.002 0.000 0.293 88 S C -0.668 174.053 174.600 0.201 0.000 1.092 88 S CA -0.807 57.508 58.200 0.191 0.000 0.980 88 S CB 0.712 64.083 63.200 0.285 0.000 1.048 88 S HN 0.610 nan 8.310 nan 0.000 0.483 89 I N 3.493 124.206 120.570 0.238 0.000 2.493 89 I HA 0.311 4.480 4.170 -0.002 0.000 0.279 89 I C -0.631 175.654 176.117 0.280 0.000 1.045 89 I CA -0.928 60.514 61.300 0.237 0.000 1.106 89 I CB 1.880 40.036 38.000 0.259 0.000 1.216 89 I HN 0.423 nan 8.210 nan 0.000 0.459 90 V N 5.019 125.024 119.914 0.153 0.000 2.775 90 V HA 0.052 4.171 4.120 -0.002 0.000 0.299 90 V C 0.796 176.963 176.094 0.122 0.000 1.062 90 V CA -0.257 62.102 62.300 0.098 0.000 1.063 90 V CB 0.838 32.637 31.823 -0.039 0.000 0.994 90 V HN 0.610 nan 8.190 nan 0.000 0.483 91 H N 7.547 126.556 119.070 -0.102 0.000 3.038 91 H HA 0.011 4.566 4.556 -0.002 0.000 0.338 91 H C -1.393 173.838 175.328 -0.161 0.000 1.041 91 H CA -0.852 54.947 56.048 -0.415 0.000 1.394 91 H CB 1.533 30.912 29.762 -0.637 0.000 1.357 91 H HN 0.418 nan 8.280 nan 0.000 0.600 92 P HA -0.108 nan 4.420 nan 0.000 0.217 92 P C 0.663 177.961 177.300 -0.003 0.000 1.148 92 P CA 1.121 64.102 63.100 -0.199 0.000 0.828 92 P CB 0.365 31.915 31.700 -0.250 0.000 0.783 93 S N -2.102 113.723 115.700 0.209 0.000 2.575 93 S HA 0.096 4.565 4.470 -0.002 0.000 0.237 93 S C 0.199 174.903 174.600 0.174 0.000 0.975 93 S CA -0.627 57.688 58.200 0.192 0.000 0.960 93 S CB -0.819 62.499 63.200 0.197 0.000 0.822 93 S HN 0.092 nan 8.310 nan 0.000 0.472 94 Y N 4.064 124.404 120.300 0.067 0.000 2.721 94 Y HA 0.156 4.706 4.550 0.000 0.000 0.329 94 Y C 0.140 176.024 175.900 -0.028 0.000 1.211 94 Y CA -0.307 57.785 58.100 -0.013 0.000 1.512 94 Y CB 0.128 38.583 38.460 -0.009 0.000 1.249 94 Y HN 0.083 nan 8.280 nan 0.000 0.549 95 N N 3.777 122.127 118.700 -0.583 0.000 2.479 95 N HA 0.076 4.815 4.740 -0.002 0.000 0.261 95 N C 0.230 175.187 175.510 -0.921 0.000 0.979 95 N CA 0.253 52.939 53.050 -0.607 0.000 0.930 95 N CB 1.313 39.618 38.487 -0.304 0.000 1.172 95 N HN 0.746 nan 8.380 nan 0.000 0.499 96 S N 3.014 118.134 115.700 -0.967 0.000 2.481 96 S HA -0.031 4.438 4.470 -0.002 0.000 0.231 96 S C 1.128 175.512 174.600 -0.360 0.000 0.996 96 S CA 0.461 58.271 58.200 -0.650 0.000 0.942 96 S CB 0.043 63.076 63.200 -0.279 0.000 0.768 96 S HN 0.495 nan 8.310 nan 0.000 0.520 97 N N 2.147 120.654 118.700 -0.321 0.000 2.207 97 N HA -0.035 4.704 4.740 -0.002 0.000 0.182 97 N C 1.951 177.275 175.510 -0.309 0.000 1.020 97 N CA 2.024 54.920 53.050 -0.258 0.000 0.858 97 N CB -0.765 37.605 38.487 -0.194 0.000 0.991 97 N HN 0.807 nan 8.380 nan 0.000 0.427 98 T N -1.487 112.877 114.554 -0.317 0.000 3.037 98 T HA 0.252 4.601 4.350 -0.002 0.000 0.251 98 T C 1.077 175.525 174.700 -0.420 0.000 1.079 98 T CA -0.051 61.845 62.100 -0.340 0.000 1.067 98 T CB 0.057 68.789 68.868 -0.226 0.000 0.948 98 T HN 0.186 nan 8.240 nan 0.000 0.496 99 L N -0.116 120.892 121.223 -0.360 0.000 4.496 99 L HA -0.171 4.168 4.340 -0.002 0.000 0.419 99 L C 0.143 176.989 176.870 -0.039 0.000 1.139 99 L CA 0.133 54.850 54.840 -0.205 0.000 0.975 99 L CB -2.515 39.324 42.059 -0.367 0.000 2.099 99 L HN 0.364 nan 8.230 nan 0.000 0.818 100 N N 2.202 120.856 118.700 -0.078 0.000 2.492 100 N HA 0.116 4.855 4.740 -0.002 0.000 0.262 100 N C 0.710 176.249 175.510 0.049 0.000 1.202 100 N CA 0.664 53.714 53.050 0.000 0.000 0.926 100 N CB 0.278 38.745 38.487 -0.034 0.000 1.078 100 N HN 0.254 nan 8.380 nan 0.000 0.454 101 N N 1.018 119.741 118.700 0.039 0.000 2.756 101 N HA -0.222 4.517 4.740 -0.002 0.000 0.248 101 N C -1.314 174.144 175.510 -0.086 0.000 1.062 101 N CA 0.419 53.392 53.050 -0.128 0.000 0.696 101 N CB -1.117 37.214 38.487 -0.260 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.350 121.737 120.400 -0.021 0.000 2.551 102 D HA 0.447 5.086 4.640 -0.002 0.000 0.223 102 D C -0.004 176.184 176.300 -0.187 0.000 1.144 102 D CA 0.069 54.045 54.000 -0.040 0.000 1.025 102 D CB -0.178 40.681 40.800 0.098 0.000 1.085 102 D HN 0.500 nan 8.370 nan 0.000 0.506 103 I N 2.502 122.900 120.570 -0.286 0.000 2.775 103 I HA 0.397 4.566 4.170 -0.002 0.000 0.295 103 I C -1.586 174.497 176.117 -0.056 0.000 1.287 103 I CA -0.870 60.310 61.300 -0.200 0.000 1.029 103 I CB 1.513 39.265 38.000 -0.412 0.000 1.282 103 I HN 0.220 nan 8.210 nan 0.000 0.426 104 M N 6.656 126.319 119.600 0.106 0.000 2.520 104 M HA 0.592 5.071 4.480 -0.002 0.000 0.283 104 M C -2.299 174.176 176.300 0.292 0.000 1.237 104 M CA -0.790 54.653 55.300 0.239 0.000 0.885 104 M CB 2.389 35.076 32.600 0.145 0.000 1.727 104 M HN 0.436 nan 8.290 nan 0.000 0.468 105 L N 2.881 124.307 121.223 0.338 0.000 2.325 105 L HA 0.699 5.038 4.340 -0.002 0.000 0.278 105 L C -1.032 176.045 176.870 0.345 0.000 1.023 105 L CA -0.749 54.283 54.840 0.320 0.000 0.811 105 L CB 2.084 44.272 42.059 0.215 0.000 1.249 105 L HN 0.694 nan 8.230 nan 0.000 0.431 106 I N 2.767 123.528 120.570 0.318 0.000 2.466 106 I HA 0.334 4.503 4.170 -0.002 0.000 0.289 106 I C -0.401 175.671 176.117 -0.075 0.000 1.026 106 I CA -0.600 60.780 61.300 0.133 0.000 1.078 106 I CB 2.062 40.113 38.000 0.085 0.000 1.249 106 I HN 0.493 nan 8.210 nan 0.000 0.429 107 K N 6.730 126.864 120.400 -0.442 0.000 2.156 107 K HA 0.586 4.905 4.320 -0.002 0.000 0.271 107 K C -0.927 175.390 176.600 -0.472 0.000 0.995 107 K CA -0.581 55.127 56.287 -0.965 0.000 0.890 107 K CB 1.109 32.794 32.500 -1.359 0.000 1.073 107 K HN 0.547 nan 8.250 nan 0.000 0.454 108 L N 4.611 125.586 121.223 -0.413 0.000 2.395 108 L HA 0.183 4.522 4.340 -0.002 0.000 0.269 108 L C 1.357 178.105 176.870 -0.203 0.000 1.133 108 L CA -0.258 54.449 54.840 -0.221 0.000 0.812 108 L CB 0.965 42.935 42.059 -0.148 0.000 1.125 108 L HN 0.730 nan 8.230 nan 0.000 0.452 109 K N 0.723 121.046 120.400 -0.128 0.000 2.147 109 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 109 K C 0.431 176.983 176.600 -0.080 0.000 1.049 109 K CA 0.982 57.210 56.287 -0.098 0.000 0.936 109 K CB 0.092 32.554 32.500 -0.064 0.000 0.722 109 K HN 0.758 nan 8.250 nan 0.000 0.446 110 S N -0.837 114.822 115.700 -0.069 0.000 2.569 110 S HA 0.644 5.113 4.470 -0.002 0.000 0.280 110 S C -0.723 173.849 174.600 -0.047 0.000 1.111 110 S CA -1.237 56.934 58.200 -0.048 0.000 0.887 110 S CB 2.061 65.244 63.200 -0.028 0.000 1.095 110 S HN 0.121 nan 8.310 nan 0.000 0.476 111 A N 1.432 124.233 122.820 -0.031 0.000 2.477 111 A HA 0.662 4.981 4.320 -0.002 0.000 0.246 111 A C 0.820 178.403 177.584 -0.003 0.000 1.078 111 A CA -0.039 51.989 52.037 -0.015 0.000 0.770 111 A CB -0.611 18.390 19.000 0.002 0.000 1.011 111 A HN 1.687 nan 8.150 nan 0.000 0.494 112 A N 2.374 125.199 122.820 0.008 0.000 2.425 112 A HA 0.472 4.791 4.320 -0.002 0.000 0.242 112 A C 0.721 178.317 177.584 0.019 0.000 1.077 112 A CA 0.002 52.050 52.037 0.018 0.000 0.781 112 A CB -0.058 18.962 19.000 0.034 0.000 1.020 112 A HN 0.940 nan 8.150 nan 0.000 0.494 113 S N 1.579 117.288 115.700 0.015 0.000 2.400 113 S HA 0.356 4.825 4.470 -0.002 0.000 0.295 113 S C -0.024 174.589 174.600 0.022 0.000 1.113 113 S CA -0.213 57.996 58.200 0.014 0.000 1.064 113 S CB -0.324 62.879 63.200 0.004 0.000 0.990 113 S HN 0.475 nan 8.310 nan 0.000 0.502 114 L N 4.664 125.903 121.223 0.028 0.000 2.349 114 L HA 0.452 4.791 4.340 -0.002 0.000 0.275 114 L C 0.412 177.299 176.870 0.029 0.000 1.115 114 L CA -0.431 54.430 54.840 0.035 0.000 0.820 114 L CB 0.323 42.407 42.059 0.043 0.000 1.135 114 L HN 0.701 nan 8.230 nan 0.000 0.445 115 N N -1.080 117.639 118.700 0.031 0.000 3.449 115 N HA 0.128 4.867 4.740 -0.002 0.000 0.312 115 N C 0.243 175.770 175.510 0.030 0.000 1.582 115 N CA -0.232 52.834 53.050 0.025 0.000 0.850 115 N CB 0.473 38.970 38.487 0.017 0.000 1.822 115 N HN 0.313 nan 8.380 nan 0.000 0.577 116 S N -1.011 114.703 115.700 0.024 0.000 2.447 116 S HA -0.035 4.434 4.470 -0.002 0.000 0.233 116 S C 1.081 175.697 174.600 0.026 0.000 1.006 116 S CA 0.657 58.873 58.200 0.026 0.000 0.957 116 S CB -0.399 62.813 63.200 0.020 0.000 0.773 116 S HN 0.566 nan 8.310 nan 0.000 0.507 117 R N -0.171 120.343 120.500 0.022 0.000 2.335 117 R HA 0.367 4.706 4.340 -0.002 0.000 0.210 117 R C -0.753 175.562 176.300 0.025 0.000 0.892 117 R CA 0.118 56.228 56.100 0.018 0.000 1.048 117 R CB 0.917 31.225 30.300 0.015 0.000 1.067 117 R HN 0.263 nan 8.270 nan 0.000 0.524 118 V N 1.293 121.228 119.914 0.036 0.000 2.398 118 V HA 0.633 4.752 4.120 -0.002 0.000 0.282 118 V C -0.819 175.315 176.094 0.065 0.000 1.014 118 V CA -0.760 61.571 62.300 0.050 0.000 0.838 118 V CB 1.348 33.198 31.823 0.046 0.000 1.018 118 V HN 0.188 nan 8.190 nan 0.000 0.432 119 A N 3.376 126.251 122.820 0.092 0.000 2.515 119 A HA 0.904 5.223 4.320 -0.002 0.000 0.298 119 A C -0.073 177.606 177.584 0.158 0.000 1.059 119 A CA -0.403 51.700 52.037 0.111 0.000 0.698 119 A CB 1.992 21.058 19.000 0.110 0.000 1.289 119 A HN 0.943 nan 8.150 nan 0.000 0.404 120 S N 0.548 116.325 115.700 0.129 0.000 2.592 120 S HA 0.622 5.091 4.470 -0.002 0.000 0.271 120 S C -0.140 174.522 174.600 0.104 0.000 1.326 120 S CA -0.263 58.014 58.200 0.127 0.000 1.024 120 S CB 0.859 64.114 63.200 0.091 0.000 0.921 120 S HN 1.216 nan 8.310 nan 0.000 0.527 121 I N 1.533 122.128 120.570 0.041 0.000 2.412 121 I HA 0.430 4.599 4.170 -0.002 0.000 0.296 121 I C -0.018 176.054 176.117 -0.076 0.000 0.987 121 I CA -0.093 61.133 61.300 -0.123 0.000 1.180 121 I CB 1.735 39.434 38.000 -0.502 0.000 1.340 121 I HN 0.792 nan 8.210 nan 0.000 0.455 122 S N 6.688 122.343 115.700 -0.074 0.000 2.576 122 S HA 0.419 4.888 4.470 -0.002 0.000 0.276 122 S C -0.028 174.545 174.600 -0.045 0.000 1.339 122 S CA -0.507 57.667 58.200 -0.042 0.000 1.039 122 S CB 0.325 63.504 63.200 -0.034 0.000 0.902 122 S HN 0.477 nan 8.310 nan 0.000 0.516 123 L N 4.002 125.214 121.223 -0.019 0.000 2.436 123 L HA 0.315 4.654 4.340 -0.002 0.000 0.265 123 L C -1.858 175.008 176.870 -0.006 0.000 1.168 123 L CA -1.901 52.937 54.840 -0.003 0.000 0.815 123 L CB 0.017 42.083 42.059 0.011 0.000 1.109 123 L HN 0.385 nan 8.230 nan 0.000 0.462 124 P HA 0.125 nan 4.420 nan 0.000 0.275 124 P C -0.445 176.853 177.300 -0.003 0.000 1.228 124 P CA -0.289 62.807 63.100 -0.006 0.000 0.786 124 P CB 0.726 32.424 31.700 -0.003 0.000 0.927 128 c N 2.304 120.877 118.600 -0.047 0.000 2.644 128 c HA 0.752 5.321 4.570 -0.002 0.000 0.417 128 c C 1.497 175.524 174.090 -0.104 0.000 1.304 128 c CA 0.297 56.582 56.329 -0.072 0.000 2.035 128 c CB -0.485 41.986 42.510 -0.064 0.000 2.673 128 c HN 1.102 nan 8.230 nan 0.000 0.602 129 A N 3.511 126.233 122.820 -0.164 0.000 2.322 129 A HA 0.614 4.933 4.320 -0.002 0.000 0.269 129 A C 0.363 177.824 177.584 -0.206 0.000 1.094 129 A CA -0.067 51.857 52.037 -0.188 0.000 0.807 129 A CB 0.359 19.209 19.000 -0.249 0.000 1.047 129 A HN 0.888 nan 8.150 nan 0.000 0.487 133 G N 0.436 109.199 108.800 -0.061 0.000 2.234 133 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.235 133 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.235 133 G C 0.552 175.418 174.900 -0.057 0.000 0.997 133 G CA 0.623 45.691 45.100 -0.053 0.000 0.623 133 G HN 1.703 nan 8.290 nan 0.000 0.514 134 T N 1.628 116.137 114.554 -0.074 0.000 2.916 134 T HA 0.456 4.805 4.350 -0.002 0.000 0.303 134 T C 0.340 174.999 174.700 -0.068 0.000 1.025 134 T CA 0.449 62.505 62.100 -0.073 0.000 1.142 134 T CB 1.500 70.309 68.868 -0.098 0.000 0.947 134 T HN 0.432 nan 8.240 nan 0.000 0.544 135 Q N 1.456 121.229 119.800 -0.044 0.000 2.288 135 Q HA 0.426 4.765 4.340 -0.002 0.000 0.254 135 Q C -0.982 175.002 176.000 -0.027 0.000 0.932 135 Q CA -0.091 55.696 55.803 -0.027 0.000 0.902 135 Q CB 0.436 29.174 28.738 -0.001 0.000 1.203 135 Q HN 0.803 nan 8.270 nan 0.000 0.415 136 c N 2.454 121.041 118.600 -0.021 0.000 2.971 136 c HA 0.669 5.238 4.570 -0.002 0.000 0.310 136 c C -1.169 172.930 174.090 0.014 0.000 1.285 136 c CA -1.028 55.291 56.329 -0.017 0.000 1.593 136 c CB 1.235 43.718 42.510 -0.046 0.000 2.076 136 c HN 0.823 nan 8.230 nan 0.000 0.472 137 L N 2.351 123.591 121.223 0.029 0.000 2.305 137 L HA 0.705 5.044 4.340 -0.002 0.000 0.284 137 L C -0.797 176.090 176.870 0.028 0.000 1.013 137 L CA -0.004 54.868 54.840 0.053 0.000 0.819 137 L CB 0.370 42.485 42.059 0.092 0.000 1.227 137 L HN 0.567 nan 8.230 nan 0.000 0.417 138 I N 4.254 124.822 120.570 -0.002 0.000 2.441 138 I HA 0.627 4.796 4.170 -0.002 0.000 0.295 138 I C -0.268 175.818 176.117 -0.051 0.000 0.994 138 I CA -0.361 60.928 61.300 -0.018 0.000 1.144 138 I CB 1.894 39.875 38.000 -0.031 0.000 1.314 138 I HN 0.725 nan 8.210 nan 0.000 0.445 139 S N 3.341 119.007 115.700 -0.057 0.000 2.588 139 S HA 1.005 5.474 4.470 -0.002 0.000 0.275 139 S C -0.533 173.966 174.600 -0.169 0.000 1.130 139 S CA -0.723 57.373 58.200 -0.173 0.000 0.855 139 S CB 2.520 65.582 63.200 -0.230 0.000 1.116 139 S HN 1.124 nan 8.310 nan 0.000 0.472 140 G N -0.289 108.325 108.800 -0.310 0.000 2.313 140 G HA2 0.381 4.340 3.960 -0.002 0.000 0.296 140 G HA3 0.381 4.340 3.960 -0.002 0.000 0.296 140 G C -1.402 173.287 174.900 -0.352 0.000 1.356 140 G CA -0.796 44.145 45.100 -0.266 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.552 141 W N 1.172 122.424 121.300 -0.081 0.000 3.102 141 W HA 0.393 5.052 4.660 -0.002 0.000 0.401 141 W C 1.056 177.580 176.519 0.008 0.000 1.070 141 W CA -0.046 57.208 57.345 -0.152 0.000 1.921 141 W CB 0.839 30.008 29.460 -0.484 0.000 1.118 141 W HN 0.793 nan 8.180 nan 0.000 0.647 142 G N 1.105 110.036 108.800 0.220 0.000 2.621 142 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.271 142 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.271 142 G C 0.030 174.839 174.900 -0.152 0.000 1.236 142 G CA -0.439 44.773 45.100 0.186 0.000 0.958 142 G HN -0.072 nan 8.290 nan 0.000 0.512 143 N N -0.784 117.622 118.700 -0.490 0.000 2.353 143 N HA -0.019 4.720 4.740 -0.002 0.000 0.248 143 N C 1.442 176.782 175.510 -0.284 0.000 1.240 143 N CA 0.815 53.443 53.050 -0.703 0.000 0.862 143 N CB 0.899 39.048 38.487 -0.565 0.000 1.086 143 N HN 0.479 nan 8.380 nan 0.000 0.453 144 T N -0.743 113.674 114.554 -0.227 0.000 3.105 144 T HA 0.260 4.609 4.350 -0.002 0.000 0.253 144 T C 0.172 174.826 174.700 -0.077 0.000 1.047 144 T CA 0.020 62.052 62.100 -0.113 0.000 0.944 144 T CB 0.001 68.821 68.868 -0.080 0.000 1.016 144 T HN 0.361 nan 8.240 nan 0.000 0.544 145 K N 1.171 121.519 120.400 -0.087 0.000 2.270 145 K HA 0.490 4.809 4.320 -0.002 0.000 0.255 145 K C 0.660 177.243 176.600 -0.028 0.000 0.936 145 K CA -0.470 55.790 56.287 -0.045 0.000 0.809 145 K CB 1.981 34.461 32.500 -0.035 0.000 1.131 145 K HN 0.087 nan 8.250 nan 0.000 0.427 146 S N 0.196 115.891 115.700 -0.008 0.000 2.395 146 S HA -0.027 4.442 4.470 -0.002 0.000 0.225 146 S C 0.638 175.246 174.600 0.013 0.000 1.027 146 S CA 0.244 58.449 58.200 0.007 0.000 0.965 146 S CB 0.156 63.363 63.200 0.011 0.000 0.812 146 S HN 0.374 nan 8.310 nan 0.000 0.482 147 S N 1.036 116.742 115.700 0.010 0.000 2.596 147 S HA 0.709 5.178 4.470 -0.002 0.000 0.318 147 S C 0.343 174.952 174.600 0.014 0.000 1.097 147 S CA -0.195 58.014 58.200 0.015 0.000 1.080 147 S CB 1.100 64.309 63.200 0.014 0.000 0.991 147 S HN 0.958 nan 8.310 nan 0.000 0.471 148 G N 1.905 110.719 108.800 0.022 0.000 2.587 148 G HA2 0.025 3.984 3.960 -0.002 0.000 0.212 148 G HA3 0.025 3.984 3.960 -0.002 0.000 0.212 148 G C -0.360 174.555 174.900 0.025 0.000 1.327 148 G CA -0.258 44.858 45.100 0.027 0.000 0.898 148 G HN 1.220 nan 8.290 nan 0.000 0.551 149 T N -2.118 112.458 114.554 0.036 0.000 2.991 149 T HA 0.724 5.073 4.350 -0.002 0.000 0.303 149 T C -0.759 173.971 174.700 0.050 0.000 1.015 149 T CA 0.835 62.964 62.100 0.049 0.000 1.007 149 T CB 1.547 70.510 68.868 0.159 0.000 1.034 149 T HN 2.191 nan 8.240 nan 0.000 0.446 150 S N 3.838 119.518 115.700 -0.033 0.000 2.689 150 S HA 0.551 5.020 4.470 -0.002 0.000 0.274 150 S C -1.872 172.678 174.600 -0.084 0.000 1.176 150 S CA -0.581 57.628 58.200 0.015 0.000 1.014 150 S CB 0.527 63.727 63.200 0.000 0.000 1.071 150 S HN 0.676 nan 8.310 nan 0.000 0.478 151 Y N 5.053 125.383 120.300 0.050 0.000 2.328 151 Y HA 0.497 5.046 4.550 -0.002 0.000 0.337 151 Y C -1.659 174.278 175.900 0.063 0.000 1.008 151 Y CA -1.502 56.637 58.100 0.065 0.000 1.129 151 Y CB 1.334 39.840 38.460 0.076 0.000 1.185 151 Y HN 0.498 nan 8.280 nan 0.000 0.476 152 P HA 0.114 nan 4.420 nan 0.000 0.279 152 P C -0.484 176.936 177.300 0.200 0.000 1.252 152 P CA -0.389 62.792 63.100 0.135 0.000 0.811 152 P CB 1.733 33.479 31.700 0.075 0.000 1.035 153 D N -0.170 120.327 120.400 0.162 0.000 2.327 153 D HA -0.014 4.625 4.640 -0.002 0.000 0.205 153 D C 0.819 177.276 176.300 0.262 0.000 0.989 153 D CA 0.328 54.423 54.000 0.159 0.000 0.873 153 D CB -0.575 40.278 40.800 0.088 0.000 0.955 153 D HN 0.216 nan 8.370 nan 0.000 0.515 154 V N -1.509 118.547 119.914 0.237 0.000 2.975 154 V HA 0.518 4.637 4.120 -0.002 0.000 0.318 154 V C -0.021 176.100 176.094 0.045 0.000 1.077 154 V CA -1.480 60.956 62.300 0.227 0.000 1.000 154 V CB 1.624 33.505 31.823 0.097 0.000 1.066 154 V HN 0.032 nan 8.190 nan 0.000 0.452 155 L N 3.179 124.296 121.223 -0.176 0.000 2.410 155 L HA 0.439 4.778 4.340 -0.002 0.000 0.273 155 L C 0.198 176.793 176.870 -0.458 0.000 1.152 155 L CA 0.564 54.957 54.840 -0.744 0.000 0.855 155 L CB 0.080 41.663 42.059 -0.794 0.000 1.129 155 L HN 0.754 nan 8.230 nan 0.000 0.463 156 K N 3.939 124.051 120.400 -0.480 0.000 2.156 156 K HA 0.559 4.878 4.320 -0.002 0.000 0.250 156 K C -1.117 175.218 176.600 -0.441 0.000 0.955 156 K CA -0.470 55.590 56.287 -0.379 0.000 0.855 156 K CB 1.736 34.084 32.500 -0.253 0.000 1.101 156 K HN 0.597 nan 8.250 nan 0.000 0.434 157 c N 1.405 119.651 118.600 -0.589 0.000 2.802 157 c HA 0.673 5.242 4.570 -0.002 0.000 0.307 157 c C -1.160 172.604 174.090 -0.543 0.000 1.222 157 c CA -0.801 55.136 56.329 -0.654 0.000 1.580 157 c CB 1.496 43.381 42.510 -1.040 0.000 2.119 157 c HN 0.757 nan 8.230 nan 0.000 0.479 158 L N 2.562 123.671 121.223 -0.191 0.000 2.505 158 L HA 0.513 4.852 4.340 -0.002 0.000 0.266 158 L C -0.977 175.981 176.870 0.147 0.000 0.954 158 L CA -0.179 54.697 54.840 0.059 0.000 0.852 158 L CB 1.204 43.299 42.059 0.060 0.000 1.282 158 L HN 0.624 nan 8.230 nan 0.000 0.403 159 K N 4.080 124.629 120.400 0.250 0.000 2.227 159 K HA 0.847 5.166 4.320 -0.002 0.000 0.280 159 K C -0.841 175.886 176.600 0.211 0.000 1.041 159 K CA -0.290 56.111 56.287 0.189 0.000 0.905 159 K CB 1.485 34.091 32.500 0.176 0.000 1.068 159 K HN 0.717 nan 8.250 nan 0.000 0.470 160 A N 4.413 127.296 122.820 0.106 0.000 2.520 160 A HA 0.580 4.898 4.320 -0.002 0.000 0.298 160 A C -2.815 174.706 177.584 -0.104 0.000 1.051 160 A CA -1.543 50.494 52.037 -0.001 0.000 0.690 160 A CB 1.528 20.526 19.000 -0.003 0.000 1.281 160 A HN 0.423 nan 8.150 nan 0.000 0.402 161 P HA 0.474 nan 4.420 nan 0.000 0.284 161 P C -0.479 176.750 177.300 -0.118 0.000 1.258 161 P CA -0.293 62.718 63.100 -0.147 0.000 0.824 161 P CB 0.803 32.407 31.700 -0.161 0.000 1.038 162 I N 2.209 122.734 120.570 -0.074 0.000 2.618 162 I HA 0.051 4.220 4.170 -0.002 0.000 0.284 162 I C 0.894 177.000 176.117 -0.019 0.000 1.146 162 I CA -0.063 61.224 61.300 -0.020 0.000 1.425 162 I CB -0.053 37.863 38.000 -0.140 0.000 1.383 162 I HN 0.115 nan 8.210 nan 0.000 0.562 163 L N 5.381 126.628 121.223 0.039 0.000 2.379 163 L HA 0.288 4.627 4.340 -0.002 0.000 0.269 163 L C 0.749 177.642 176.870 0.037 0.000 1.084 163 L CA -0.628 54.225 54.840 0.023 0.000 0.802 163 L CB 1.283 43.362 42.059 0.033 0.000 1.175 163 L HN 0.700 nan 8.230 nan 0.000 0.448 164 S N -0.842 114.869 115.700 0.019 0.000 2.563 164 S HA -0.082 4.387 4.470 -0.002 0.000 0.284 164 S C 0.642 175.269 174.600 0.045 0.000 1.331 164 S CA -0.331 57.882 58.200 0.021 0.000 1.047 164 S CB 0.919 64.126 63.200 0.012 0.000 0.859 164 S HN 0.762 nan 8.310 nan 0.000 0.514 165 D N 1.736 122.164 120.400 0.046 0.000 2.149 165 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 165 D C 2.034 178.367 176.300 0.055 0.000 0.990 165 D CA 1.865 55.901 54.000 0.061 0.000 0.839 165 D CB -0.323 40.509 40.800 0.052 0.000 0.948 165 D HN 0.592 nan 8.370 nan 0.000 0.460 166 S N -1.198 114.525 115.700 0.038 0.000 2.356 166 S HA -0.143 4.325 4.470 -0.002 0.000 0.223 166 S C 2.120 176.740 174.600 0.034 0.000 1.032 166 S CA 1.740 59.960 58.200 0.033 0.000 1.005 166 S CB -0.469 62.744 63.200 0.022 0.000 0.867 166 S HN 0.244 nan 8.310 nan 0.000 0.449 167 S N 0.165 115.883 115.700 0.030 0.000 2.368 167 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 167 S C 2.131 176.754 174.600 0.038 0.000 1.030 167 S CA 1.185 59.400 58.200 0.024 0.000 0.999 167 S CB -0.910 62.301 63.200 0.018 0.000 0.844 167 S HN 0.778 nan 8.310 nan 0.000 0.459 168 c N 2.011 120.650 118.600 0.066 0.000 2.432 168 c HA -0.021 4.548 4.570 -0.002 0.000 0.277 168 c C 2.475 176.646 174.090 0.136 0.000 1.249 168 c CA 0.920 57.314 56.329 0.108 0.000 1.725 168 c CB -1.079 41.499 42.510 0.113 0.000 2.028 168 c HN 0.534 nan 8.230 nan 0.000 0.477 169 K N 0.358 120.821 120.400 0.105 0.000 2.148 169 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 169 K C 2.235 178.884 176.600 0.082 0.000 1.050 169 K CA 1.643 57.996 56.287 0.109 0.000 0.942 169 K CB -0.202 32.347 32.500 0.082 0.000 0.724 169 K HN 0.419 nan 8.250 nan 0.000 0.446 170 S N 0.795 116.522 115.700 0.046 0.000 2.402 170 S HA -0.082 4.387 4.470 -0.002 0.000 0.229 170 S C 2.029 176.614 174.600 -0.024 0.000 1.021 170 S CA 1.050 59.258 58.200 0.015 0.000 0.974 170 S CB -0.057 63.146 63.200 0.005 0.000 0.800 170 S HN 0.412 nan 8.310 nan 0.000 0.484 171 A N -0.019 122.766 122.820 -0.058 0.000 1.968 171 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 171 A C 0.381 177.732 177.584 -0.388 0.000 1.169 171 A CA 0.932 52.820 52.037 -0.248 0.000 0.638 171 A CB -0.253 18.556 19.000 -0.319 0.000 0.812 171 A HN 0.522 nan 8.150 nan 0.000 0.446 172 Y N -0.280 120.048 120.300 0.046 0.000 2.584 172 Y HA 0.328 4.876 4.550 -0.003 0.000 0.358 172 Y C -2.698 173.260 175.900 0.096 0.000 1.028 172 Y CA -3.321 54.838 58.100 0.098 0.000 1.148 172 Y CB 0.448 38.999 38.460 0.152 0.000 1.126 172 Y HN 0.103 nan 8.280 nan 0.000 0.658 173 P HA 0.082 nan 4.420 nan 0.000 0.264 173 P C 1.067 178.440 177.300 0.121 0.000 1.193 173 P CA 1.387 64.555 63.100 0.113 0.000 0.763 173 P CB 0.856 32.595 31.700 0.066 0.000 0.810 174 G N 2.960 111.819 108.800 0.098 0.000 2.162 174 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 174 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 174 G C 0.664 175.611 174.900 0.079 0.000 0.976 174 G CA 0.399 45.543 45.100 0.073 0.000 0.655 174 G HN 0.578 nan 8.290 nan 0.000 0.533 175 Q N -1.026 118.857 119.800 0.139 0.000 2.245 175 Q HA 0.362 4.701 4.340 -0.002 0.000 0.250 175 Q C 0.613 176.733 176.000 0.200 0.000 0.830 175 Q CA -0.132 55.759 55.803 0.146 0.000 0.950 175 Q CB 1.097 29.984 28.738 0.248 0.000 1.124 175 Q HN 0.487 nan 8.270 nan 0.000 0.502 176 I N 2.755 123.440 120.570 0.193 0.000 2.304 176 I HA 0.156 4.325 4.170 -0.002 0.000 0.291 176 I C 0.820 177.009 176.117 0.120 0.000 1.018 176 I CA 0.047 61.453 61.300 0.177 0.000 1.260 176 I CB 0.557 38.649 38.000 0.153 0.000 1.390 176 I HN 0.084 nan 8.210 nan 0.000 0.475 177 T N 1.663 116.286 114.554 0.114 0.000 2.849 177 T HA 0.207 4.556 4.350 -0.002 0.000 0.276 177 T C 1.309 176.058 174.700 0.081 0.000 0.971 177 T CA -0.130 62.017 62.100 0.079 0.000 0.949 177 T CB 1.120 70.025 68.868 0.061 0.000 1.093 177 T HN 0.581 nan 8.240 nan 0.000 0.545 178 S N 0.174 115.908 115.700 0.057 0.000 2.507 178 S HA -0.062 4.407 4.470 -0.002 0.000 0.235 178 S C 1.010 175.648 174.600 0.063 0.000 0.988 178 S CA 0.246 58.475 58.200 0.050 0.000 0.944 178 S CB -0.662 62.548 63.200 0.017 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 0.906 119.658 118.700 0.086 0.000 2.276 179 N HA 0.369 5.108 4.740 -0.002 0.000 0.212 179 N C -0.486 175.141 175.510 0.196 0.000 1.127 179 N CA 0.241 53.375 53.050 0.141 0.000 0.834 179 N CB 0.275 38.865 38.487 0.172 0.000 1.014 179 N HN 0.532 nan 8.380 nan 0.000 0.491 180 M N 0.326 120.029 119.600 0.172 0.000 2.501 180 M HA 0.458 4.937 4.480 -0.002 0.000 0.293 180 M C -1.260 175.161 176.300 0.202 0.000 1.192 180 M CA -1.022 54.355 55.300 0.129 0.000 0.886 180 M CB 2.550 35.209 32.600 0.100 0.000 1.710 180 M HN -0.040 nan 8.290 nan 0.000 0.457 181 F N -0.835 119.156 119.950 0.067 0.000 2.613 181 F HA 0.851 5.377 4.527 -0.002 0.000 0.314 181 F C -1.354 174.489 175.800 0.071 0.000 1.075 181 F CA -1.194 56.842 58.000 0.060 0.000 0.945 181 F CB 0.838 39.874 39.000 0.060 0.000 1.310 181 F HN 0.477 nan 8.300 nan 0.000 0.467 182 c N 2.186 120.918 118.600 0.220 0.000 2.370 182 c HA 0.907 5.476 4.570 -0.002 0.000 0.354 182 c C 0.125 174.403 174.090 0.313 0.000 1.218 182 c CA -0.108 56.312 56.329 0.153 0.000 2.154 182 c CB 0.500 43.072 42.510 0.102 0.000 2.391 182 c HN 1.030 nan 8.230 nan 0.000 0.540 183 A N 2.427 125.424 122.820 0.294 0.000 2.530 183 A HA 0.634 4.953 4.320 -0.002 0.000 0.279 183 A C -1.466 176.168 177.584 0.084 0.000 1.109 183 A CA -0.342 51.787 52.037 0.153 0.000 0.763 183 A CB 0.273 19.299 19.000 0.044 0.000 1.257 183 A HN 0.797 nan 8.150 nan 0.000 0.424 184 Y N 2.813 123.144 120.300 0.053 0.000 2.341 184 Y HA 0.323 4.873 4.550 -0.001 0.000 0.340 184 Y C 1.285 177.199 175.900 0.024 0.000 0.997 184 Y CA -0.489 57.632 58.100 0.034 0.000 1.149 184 Y CB 1.343 39.821 38.460 0.029 0.000 1.171 184 Y HN 0.650 nan 8.280 nan 0.000 0.494 185 L N 1.098 122.390 121.223 0.115 0.000 2.265 185 L HA -0.155 4.184 4.340 -0.002 0.000 0.215 185 L C 1.848 178.759 176.870 0.067 0.000 1.117 185 L CA 0.944 55.821 54.840 0.063 0.000 0.782 185 L CB -0.263 41.814 42.059 0.030 0.000 0.914 185 L HN 0.577 nan 8.230 nan 0.000 0.441 186 E N 0.052 120.312 120.200 0.099 0.000 2.418 186 E HA 0.107 4.456 4.350 -0.002 0.000 0.197 186 E C 0.964 177.597 176.600 0.055 0.000 1.026 186 E CA 0.452 56.891 56.400 0.065 0.000 0.862 186 E CB -0.312 29.424 29.700 0.059 0.000 0.799 186 E HN 0.688 nan 8.360 nan 0.000 0.518 187 G N 1.649 110.502 108.800 0.088 0.000 3.399 187 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.685 187 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.685 187 G C -0.435 174.491 174.900 0.043 0.000 0.952 187 G CA -0.130 45.011 45.100 0.069 0.000 0.793 187 G HN 0.297 nan 8.290 nan 0.000 0.492 188 K N 0.578 120.988 120.400 0.016 0.000 6.958 188 K HA -0.038 4.281 4.320 -0.002 0.000 0.740 188 K C -0.438 176.264 176.600 0.170 0.000 2.386 188 K CA 1.532 57.847 56.287 0.047 0.000 1.731 188 K CB -0.183 32.265 32.500 -0.086 0.000 1.907 188 K HN 1.058 nan 8.250 nan 0.000 0.304 189 D N -0.053 120.423 120.400 0.127 0.000 2.710 189 D HA 0.237 4.876 4.640 -0.002 0.000 0.276 189 D C -0.885 175.479 176.300 0.106 0.000 1.267 189 D CA 0.127 54.211 54.000 0.140 0.000 0.772 189 D CB 1.336 42.203 40.800 0.112 0.000 1.299 189 D HN 0.321 nan 8.370 nan 0.000 0.421 190 S N -0.352 115.426 115.700 0.131 0.000 2.624 190 S HA 0.704 5.173 4.470 -0.002 0.000 0.263 190 S C 0.176 174.815 174.600 0.066 0.000 1.287 190 S CA -0.387 57.876 58.200 0.104 0.000 0.990 190 S CB 1.327 64.627 63.200 0.166 0.000 0.950 190 S HN 0.675 nan 8.310 nan 0.000 0.561 191 c N -0.106 118.532 118.600 0.063 0.000 3.314 191 c HA 0.517 5.086 4.570 -0.002 0.000 0.344 191 c C -1.288 172.861 174.090 0.099 0.000 1.461 191 c CA -0.531 55.833 56.329 0.058 0.000 1.249 191 c CB 0.934 43.451 42.510 0.012 0.000 1.632 191 c HN 1.027 nan 8.230 nan 0.000 0.452 192 Q N 0.743 120.615 119.800 0.120 0.000 2.283 192 Q HA 0.403 4.742 4.340 -0.002 0.000 0.301 192 Q C 1.052 177.226 176.000 0.290 0.000 1.063 192 Q CA 2.230 58.154 55.803 0.201 0.000 0.952 192 Q CB 0.132 29.006 28.738 0.228 0.000 1.166 192 Q HN 1.545 nan 8.270 nan 0.000 0.381 193 G N 2.468 111.461 108.800 0.322 0.000 2.234 193 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.235 193 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.235 193 G C 0.527 175.672 174.900 0.409 0.000 0.997 193 G CA 0.204 45.564 45.100 0.433 0.000 0.623 193 G HN 0.640 nan 8.290 nan 0.000 0.514 194 D N 0.870 121.431 120.400 0.268 0.000 2.333 194 D HA 0.190 4.829 4.640 -0.002 0.000 0.208 194 D C 1.383 177.795 176.300 0.186 0.000 0.984 194 D CA 0.718 54.847 54.000 0.214 0.000 0.873 194 D CB 0.139 41.023 40.800 0.141 0.000 0.935 194 D HN 0.370 nan 8.370 nan 0.000 0.521 195 S N -0.730 115.073 115.700 0.173 0.000 2.568 195 S HA 0.353 4.822 4.470 -0.002 0.000 0.282 195 S C 1.514 176.190 174.600 0.125 0.000 1.338 195 S CA 0.628 58.917 58.200 0.148 0.000 1.045 195 S CB 1.246 64.549 63.200 0.172 0.000 0.873 195 S HN 0.441 nan 8.310 nan 0.000 0.516 196 G N 1.726 110.597 108.800 0.118 0.000 2.241 196 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.244 196 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.244 196 G C 0.452 175.422 174.900 0.116 0.000 0.998 196 G CA 0.000 45.159 45.100 0.098 0.000 0.621 196 G HN 1.101 nan 8.290 nan 0.000 0.519 197 G N 0.736 109.619 108.800 0.139 0.000 2.563 197 G HA2 0.643 4.602 3.960 -0.002 0.000 0.283 197 G HA3 0.643 4.602 3.960 -0.002 0.000 0.283 197 G C -2.150 172.842 174.900 0.154 0.000 1.309 197 G CA -0.336 44.853 45.100 0.149 0.000 1.022 197 G HN 0.354 nan 8.290 nan 0.000 0.501 198 P HA 0.367 nan 4.420 nan 0.000 0.284 198 P C -0.889 176.478 177.300 0.111 0.000 1.258 198 P CA -0.451 62.748 63.100 0.165 0.000 0.824 198 P CB 1.942 33.819 31.700 0.295 0.000 1.038 199 V N 3.056 123.014 119.914 0.073 0.000 2.349 199 V HA 0.241 4.360 4.120 -0.002 0.000 0.284 199 V C 0.132 176.238 176.094 0.020 0.000 1.014 199 V CA -0.650 61.655 62.300 0.008 0.000 0.826 199 V CB 1.798 33.583 31.823 -0.063 0.000 1.009 199 V HN 0.258 nan 8.190 nan 0.000 0.431 200 V N 4.090 124.007 119.914 0.006 0.000 2.417 200 V HA 0.514 4.633 4.120 -0.002 0.000 0.291 200 V C -0.306 175.773 176.094 -0.026 0.000 1.024 200 V CA -0.291 61.984 62.300 -0.041 0.000 0.861 200 V CB 1.771 33.542 31.823 -0.086 0.000 0.985 200 V HN 0.990 nan 8.190 nan 0.000 0.436 201 c N 2.680 121.252 118.600 -0.047 0.000 2.397 201 c HA 0.524 5.093 4.570 -0.002 0.000 0.325 201 c C 0.886 174.948 174.090 -0.047 0.000 1.201 201 c CA -0.814 55.486 56.329 -0.048 0.000 1.377 201 c CB 0.622 43.085 42.510 -0.078 0.000 2.038 201 c HN 1.011 nan 8.230 nan 0.000 0.457 202 S N 1.274 116.955 115.700 -0.031 0.000 3.581 202 S HA -0.129 4.340 4.470 -0.002 0.000 0.354 202 S C 1.218 175.800 174.600 -0.030 0.000 1.059 202 S CA 1.709 59.893 58.200 -0.027 0.000 1.060 202 S CB -1.485 61.696 63.200 -0.033 0.000 0.908 202 S HN 2.464 nan 8.310 nan 0.000 0.475 203 G N -0.942 107.838 108.800 -0.033 0.000 2.148 203 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.254 203 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.254 203 G C -0.018 174.831 174.900 -0.084 0.000 0.981 203 G CA 0.852 45.924 45.100 -0.046 0.000 0.670 203 G HN 0.561 nan 8.290 nan 0.000 0.528 210 Q N 2.019 121.842 119.800 0.038 0.000 2.391 210 Q HA 0.479 4.818 4.340 -0.002 0.000 0.211 210 Q C 0.640 176.809 176.000 0.282 0.000 0.908 210 Q CA 0.857 56.708 55.803 0.081 0.000 0.920 210 Q CB 1.583 30.293 28.738 -0.046 0.000 1.056 210 Q HN 0.740 nan 8.270 nan 0.000 0.523 211 G N 0.159 109.136 108.800 0.295 0.000 2.672 211 G HA2 0.663 4.622 3.960 -0.002 0.000 0.292 211 G HA3 0.663 4.622 3.960 -0.002 0.000 0.292 211 G C -1.294 173.724 174.900 0.198 0.000 1.375 211 G CA -0.588 44.721 45.100 0.348 0.000 0.890 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.775 121.455 120.570 0.183 0.000 2.465 212 I HA 0.258 4.427 4.170 -0.002 0.000 0.291 212 I C 0.032 176.278 176.117 0.215 0.000 1.014 212 I CA -1.086 60.313 61.300 0.164 0.000 1.093 212 I CB 2.324 40.389 38.000 0.109 0.000 1.267 212 I HN 0.116 nan 8.210 nan 0.000 0.431 213 V N 5.201 125.264 119.914 0.249 0.000 2.493 213 V HA -0.022 4.097 4.120 -0.002 0.000 0.292 213 V C 0.820 176.939 176.094 0.042 0.000 1.016 213 V CA 0.761 63.188 62.300 0.212 0.000 1.097 213 V CB 0.710 32.665 31.823 0.219 0.000 0.947 213 V HN 0.985 nan 8.190 nan 0.000 0.479 214 S N 5.101 120.715 115.700 -0.143 0.000 3.334 214 S HA 0.358 4.827 4.470 -0.002 0.000 0.224 214 S C -0.089 174.575 174.600 0.107 0.000 0.959 214 S CA 0.039 58.242 58.200 0.006 0.000 0.815 214 S CB 0.588 63.810 63.200 0.037 0.000 0.861 214 S HN 0.883 nan 8.310 nan 0.000 0.596 215 W N -0.058 121.072 121.300 -0.284 0.000 2.937 215 W HA 0.612 5.270 4.660 -0.002 0.000 0.360 215 W C -0.608 175.741 176.519 -0.284 0.000 1.215 215 W CA -0.489 56.720 57.345 -0.227 0.000 1.183 215 W CB 0.324 29.653 29.460 -0.219 0.000 1.458 215 W HN 0.640 nan 8.180 nan 0.000 0.574 216 G N 0.461 109.293 108.800 0.053 0.000 2.368 216 G HA2 0.440 4.399 3.960 -0.002 0.000 0.293 216 G HA3 0.440 4.399 3.960 -0.002 0.000 0.293 216 G C -1.774 173.265 174.900 0.232 0.000 1.467 216 G CA -0.671 44.377 45.100 -0.085 0.000 0.804 216 G HN 0.539 nan 8.290 nan 0.000 0.535 220 c N -1.363 117.276 118.600 0.065 0.000 3.327 220 c HA 0.855 5.424 4.570 -0.002 0.000 0.192 220 c C -0.635 173.483 174.090 0.048 0.000 1.603 220 c CA -0.545 55.817 56.329 0.055 0.000 1.222 220 c CB -0.998 41.540 42.510 0.047 0.000 1.981 220 c HN 0.893 nan 8.230 nan 0.000 0.563 221 Q N 0.331 120.158 119.800 0.045 0.000 2.938 221 Q HA 0.143 4.482 4.340 -0.002 0.000 0.230 221 Q C -1.521 174.493 176.000 0.023 0.000 1.008 221 Q CA -0.540 55.282 55.803 0.031 0.000 0.925 221 Q CB 0.942 29.699 28.738 0.032 0.000 2.116 221 Q HN 0.635 nan 8.270 nan 0.000 0.515 222 K N 1.244 121.653 120.400 0.014 0.000 2.489 222 K HA -0.016 4.303 4.320 -0.002 0.000 0.278 222 K C -0.160 176.426 176.600 -0.022 0.000 1.000 222 K CA 1.257 57.547 56.287 0.006 0.000 1.012 222 K CB 0.013 32.515 32.500 0.003 0.000 0.903 222 K HN 0.711 nan 8.250 nan 0.000 0.485 223 N N 1.833 120.514 118.700 -0.031 0.000 2.741 223 N HA -0.164 4.575 4.740 -0.002 0.000 0.251 223 N C -1.287 174.116 175.510 -0.178 0.000 1.112 223 N CA 0.774 53.774 53.050 -0.084 0.000 0.750 223 N CB -0.291 38.145 38.487 -0.084 0.000 1.119 223 N HN 0.488 nan 8.380 nan 0.000 0.561 224 K N -0.362 119.969 120.400 -0.115 0.000 2.920 224 K HA 0.271 4.590 4.320 -0.002 0.000 0.175 224 K C -2.608 174.023 176.600 0.051 0.000 1.099 224 K CA -1.162 55.043 56.287 -0.137 0.000 0.939 224 K CB 1.461 33.937 32.500 -0.040 0.000 1.148 224 K HN 0.123 nan 8.250 nan 0.000 0.613 225 P HA 0.072 nan 4.420 nan 0.000 0.275 225 P C 0.467 177.805 177.300 0.062 0.000 1.266 225 P CA -0.176 62.982 63.100 0.096 0.000 0.793 225 P CB 0.778 32.528 31.700 0.083 0.000 1.074 226 G N -0.547 108.253 108.800 -0.001 0.000 2.491 226 G HA2 0.409 4.368 3.960 -0.002 0.000 0.242 226 G HA3 0.409 4.368 3.960 -0.002 0.000 0.242 226 G C -0.604 173.937 174.900 -0.598 0.000 1.266 226 G CA -0.321 44.596 45.100 -0.304 0.000 0.844 226 G HN 0.330 nan 8.290 nan 0.000 0.571 227 V N 1.791 121.013 119.914 -1.153 0.000 2.495 227 V HA 0.489 4.608 4.120 -0.002 0.000 0.298 227 V C -1.058 174.237 176.094 -1.331 0.000 1.031 227 V CA -0.705 60.859 62.300 -1.226 0.000 0.871 227 V CB 1.166 31.870 31.823 -1.866 0.000 0.988 227 V HN 0.643 nan 8.190 nan 0.000 0.432 228 Y N 0.669 120.562 120.300 -0.678 0.000 2.462 228 Y HA 0.488 5.037 4.550 -0.002 0.000 0.346 228 Y C 0.742 176.351 175.900 -0.485 0.000 0.976 228 Y CA -0.826 56.880 58.100 -0.656 0.000 1.044 228 Y CB 2.037 39.822 38.460 -1.125 0.000 1.230 228 Y HN 0.569 nan 8.280 nan 0.000 0.455 229 T N 2.849 117.365 114.554 -0.063 0.000 2.888 229 T HA 0.053 4.402 4.350 -0.002 0.000 0.301 229 T C 0.094 174.930 174.700 0.225 0.000 1.001 229 T CA -0.447 61.700 62.100 0.078 0.000 1.147 229 T CB 0.197 69.094 68.868 0.048 0.000 0.931 229 T HN 0.399 nan 8.240 nan 0.000 0.541 230 K N 3.866 124.485 120.400 0.365 0.000 2.150 230 K HA 0.213 4.532 4.320 -0.002 0.000 0.261 230 K C 1.020 177.873 176.600 0.421 0.000 1.127 230 K CA -0.323 56.251 56.287 0.479 0.000 0.989 230 K CB -0.162 32.570 32.500 0.386 0.000 1.475 230 K HN 0.393 nan 8.250 nan 0.000 0.391 231 V N 3.194 123.340 119.914 0.386 0.000 2.469 231 V HA -0.353 3.766 4.120 -0.002 0.000 0.251 231 V C 2.349 178.609 176.094 0.278 0.000 1.064 231 V CA 1.911 64.430 62.300 0.365 0.000 1.066 231 V CB -0.972 30.996 31.823 0.242 0.000 0.667 231 V HN 1.002 nan 8.190 nan 0.000 0.461 232 c N 0.561 119.255 118.600 0.157 0.000 2.410 232 c HA -0.112 4.457 4.570 -0.002 0.000 0.281 232 c C 2.298 176.398 174.090 0.017 0.000 1.318 232 c CA 0.745 57.116 56.329 0.070 0.000 1.776 232 c CB -1.691 40.831 42.510 0.019 0.000 1.942 232 c HN 0.578 nan 8.230 nan 0.000 0.508 233 N N 0.177 118.838 118.700 -0.065 0.000 2.512 233 N HA 0.006 4.745 4.740 -0.002 0.000 0.183 233 N C 0.770 176.008 175.510 -0.454 0.000 1.073 233 N CA 1.107 53.965 53.050 -0.319 0.000 0.911 233 N CB -0.405 37.758 38.487 -0.540 0.000 0.964 233 N HN 0.770 nan 8.380 nan 0.000 0.447 234 Y N -1.305 119.073 120.300 0.130 0.000 2.500 234 Y HA 0.269 4.818 4.550 -0.002 0.000 0.246 234 Y C 1.801 177.856 175.900 0.259 0.000 1.146 234 Y CA -0.291 57.952 58.100 0.239 0.000 1.230 234 Y CB 0.192 38.817 38.460 0.274 0.000 1.214 234 Y HN -0.200 nan 8.280 nan 0.000 0.526 235 V N -0.027 120.024 119.914 0.229 0.000 2.343 235 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 235 V C 2.365 178.528 176.094 0.114 0.000 1.051 235 V CA 2.395 64.783 62.300 0.147 0.000 1.036 235 V CB -0.849 31.020 31.823 0.078 0.000 0.654 235 V HN 0.576 nan 8.190 nan 0.000 0.451 236 S N -0.696 115.078 115.700 0.123 0.000 2.368 236 S HA -0.299 4.170 4.470 -0.002 0.000 0.225 236 S C 1.727 176.406 174.600 0.132 0.000 1.030 236 S CA 1.525 59.782 58.200 0.095 0.000 0.999 236 S CB -0.924 62.326 63.200 0.083 0.000 0.844 236 S HN 0.734 nan 8.310 nan 0.000 0.459 237 W N 2.320 123.659 121.300 0.065 0.000 2.358 237 W HA 0.017 4.677 4.660 0.001 0.000 0.303 237 W C 1.771 178.298 176.519 0.013 0.000 1.208 237 W CA 1.260 58.647 57.345 0.069 0.000 1.274 237 W CB -0.469 29.106 29.460 0.191 0.000 1.138 237 W HN 0.276 nan 8.180 nan 0.000 0.515 238 I N 0.904 121.420 120.570 -0.091 0.000 2.179 238 I HA -0.352 3.817 4.170 -0.002 0.000 0.242 238 I C 2.475 178.332 176.117 -0.432 0.000 1.088 238 I CA 1.848 62.903 61.300 -0.409 0.000 1.357 238 I CB -0.649 37.289 38.000 -0.103 0.000 1.051 238 I HN -0.063 nan 8.210 nan 0.000 0.409 239 K N 0.079 120.339 120.400 -0.233 0.000 2.057 239 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 239 K C 2.345 178.799 176.600 -0.244 0.000 1.049 239 K CA 1.407 57.565 56.287 -0.216 0.000 0.931 239 K CB -0.232 32.202 32.500 -0.110 0.000 0.714 239 K HN 0.206 nan 8.250 nan 0.000 0.440 240 Q N -0.130 119.541 119.800 -0.214 0.000 2.119 240 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 240 Q C 2.269 178.103 176.000 -0.277 0.000 0.972 240 Q CA 1.781 57.472 55.803 -0.186 0.000 0.847 240 Q CB -0.618 28.059 28.738 -0.102 0.000 0.903 240 Q HN 0.510 nan 8.270 nan 0.000 0.433 241 T N 0.969 115.239 114.554 -0.475 0.000 2.777 241 T HA -0.001 4.348 4.350 -0.002 0.000 0.266 241 T C 1.835 176.206 174.700 -0.548 0.000 1.040 241 T CA 1.293 63.066 62.100 -0.545 0.000 1.141 241 T CB -0.304 68.015 68.868 -0.916 0.000 0.868 241 T HN 0.348 nan 8.240 nan 0.000 0.444 242 I N 1.412 121.536 120.570 -0.743 0.000 2.226 242 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 242 I C 2.823 178.748 176.117 -0.320 0.000 1.100 242 I CA 1.067 61.871 61.300 -0.827 0.000 1.374 242 I CB -0.410 37.017 38.000 -0.955 0.000 1.057 242 I HN 0.187 nan 8.210 nan 0.000 0.413 243 A N -0.748 121.930 122.820 -0.238 0.000 2.121 243 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 243 A C 2.173 179.723 177.584 -0.057 0.000 1.154 243 A CA 1.630 53.600 52.037 -0.112 0.000 0.679 243 A CB -0.259 18.680 19.000 -0.102 0.000 0.795 243 A HN 0.371 nan 8.150 nan 0.000 0.458 244 S N -0.400 115.261 115.700 -0.065 0.000 2.650 244 S HA 0.234 4.703 4.470 -0.002 0.000 0.240 244 S C 0.166 174.786 174.600 0.033 0.000 1.007 244 S CA -0.600 57.590 58.200 -0.016 0.000 0.984 244 S CB -0.013 63.170 63.200 -0.029 0.000 0.910 244 S HN 0.579 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.755 118.700 0.091 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.177 53.050 0.212 0.000 0.885 245 N CB 0.000 38.666 38.487 0.299 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667