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 1f2s_1_E 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 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.037 0.000 1.214 17 V N 3.835 123.775 119.914 0.043 0.000 2.427 17 V HA 0.701 4.805 4.120 -0.027 0.000 0.286 17 V C 1.106 177.217 176.094 0.029 0.000 1.034 17 V CA 0.420 62.741 62.300 0.035 0.000 0.893 17 V CB 1.378 33.227 31.823 0.043 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.452 18 G N 3.431 112.241 108.800 0.016 0.000 2.198 18 G HA2 -0.138 3.806 3.960 -0.027 0.000 0.260 18 G HA3 -0.138 3.806 3.960 -0.027 0.000 0.260 18 G C 0.439 175.355 174.900 0.028 0.000 1.025 18 G CA 0.271 45.377 45.100 0.010 0.000 0.769 18 G HN 1.316 nan 8.290 nan 0.000 0.507 19 G N -0.897 107.917 108.800 0.022 0.000 2.702 19 G HA2 0.906 4.850 3.960 -0.027 0.000 0.254 19 G HA3 0.906 4.850 3.960 -0.027 0.000 0.254 19 G C -0.286 174.660 174.900 0.077 0.000 1.380 19 G CA -0.429 44.682 45.100 0.019 0.000 1.042 19 G HN 1.205 nan 8.290 nan 0.000 0.557 20 Y N -3.056 117.237 120.300 -0.013 0.000 2.698 20 Y HA 0.756 5.291 4.550 -0.025 0.000 0.332 20 Y C -0.193 175.691 175.900 -0.027 0.000 1.119 20 Y CA -1.313 56.777 58.100 -0.016 0.000 1.109 20 Y CB 0.722 39.174 38.460 -0.014 0.000 1.308 20 Y HN 0.399 nan 8.280 nan 0.000 0.499 21 T N 1.166 115.805 114.554 0.142 0.000 2.771 21 T HA 0.184 4.518 4.350 -0.027 0.000 0.291 21 T C 0.628 175.380 174.700 0.086 0.000 0.954 21 T CA -0.534 61.580 62.100 0.025 0.000 1.045 21 T CB 0.750 69.652 68.868 0.056 0.000 0.917 21 T HN 0.904 nan 8.240 nan 0.000 0.484 22 c N 2.416 120.965 118.600 -0.085 0.000 2.413 22 c HA 0.358 4.911 4.570 -0.027 0.000 0.277 22 c C 1.658 175.775 174.090 0.046 0.000 1.228 22 c CA 0.504 56.816 56.329 -0.027 0.000 1.731 22 c CB -1.558 40.859 42.510 -0.155 0.000 2.042 22 c HN 1.230 nan 8.230 nan 0.000 0.468 23 G N -0.761 108.046 108.800 0.012 0.000 2.885 23 G HA2 0.439 4.383 3.960 -0.027 0.000 0.685 23 G HA3 0.439 4.383 3.960 -0.027 0.000 0.685 23 G C -0.471 174.432 174.900 0.005 0.000 1.216 23 G CA -0.467 44.647 45.100 0.024 0.000 0.790 23 G HN 1.104 nan 8.290 nan 0.000 0.631 24 A N 2.560 125.390 122.820 0.017 0.000 2.563 24 A HA 0.424 4.727 4.320 -0.027 0.000 0.256 24 A C 1.537 179.126 177.584 0.009 0.000 1.056 24 A CA 1.231 53.282 52.037 0.022 0.000 0.775 24 A CB -0.287 18.732 19.000 0.032 0.000 0.973 24 A HN 2.022 nan 8.150 nan 0.000 0.516 25 N N 1.106 119.807 118.700 0.002 0.000 2.714 25 N HA -0.207 4.517 4.740 -0.027 0.000 0.250 25 N C 0.851 176.339 175.510 -0.038 0.000 1.117 25 N CA 1.566 54.607 53.050 -0.014 0.000 0.719 25 N CB -1.853 36.638 38.487 0.006 0.000 1.081 25 N HN 1.092 nan 8.380 nan 0.000 0.557 26 T N -3.948 110.575 114.554 -0.051 0.000 3.100 26 T HA 0.221 4.555 4.350 -0.027 0.000 0.253 26 T C 0.814 175.453 174.700 -0.101 0.000 1.118 26 T CA 0.384 62.458 62.100 -0.044 0.000 1.058 26 T CB 0.443 69.304 68.868 -0.012 0.000 0.953 26 T HN 0.042 nan 8.240 nan 0.000 0.515 27 V N 3.805 123.593 119.914 -0.210 0.000 2.320 27 V HA 0.293 4.397 4.120 -0.027 0.000 0.257 27 V C -1.548 174.231 176.094 -0.526 0.000 0.996 27 V CA -1.656 60.359 62.300 -0.476 0.000 0.928 27 V CB 1.175 32.706 31.823 -0.487 0.000 1.169 27 V HN 0.193 nan 8.190 nan 0.000 0.475 28 P HA -0.161 nan 4.420 nan 0.000 0.223 28 P C 0.978 178.229 177.300 -0.082 0.000 1.144 28 P CA 1.324 64.343 63.100 -0.135 0.000 0.783 28 P CB 0.075 31.772 31.700 -0.006 0.000 0.771 29 Y N -1.410 118.912 120.300 0.036 0.000 2.482 29 Y HA 0.384 4.917 4.550 -0.028 0.000 0.270 29 Y C 1.228 177.160 175.900 0.053 0.000 1.152 29 Y CA -1.090 57.037 58.100 0.045 0.000 1.292 29 Y CB -1.338 37.144 38.460 0.037 0.000 1.070 29 Y HN -0.143 nan 8.280 nan 0.000 0.528 30 Q N 2.765 122.455 119.800 -0.184 0.000 2.313 30 Q HA 0.422 4.746 4.340 -0.027 0.000 0.266 30 Q C -0.435 175.641 176.000 0.126 0.000 0.989 30 Q CA -0.325 55.458 55.803 -0.033 0.000 0.890 30 Q CB 1.101 29.707 28.738 -0.220 0.000 1.200 30 Q HN 0.350 nan 8.270 nan 0.000 0.396 31 V N 0.526 120.556 119.914 0.193 0.000 3.074 31 V HA 0.844 4.948 4.120 -0.027 0.000 0.314 31 V C -0.699 175.553 176.094 0.264 0.000 1.117 31 V CA -0.866 61.554 62.300 0.200 0.000 1.014 31 V CB 2.048 33.936 31.823 0.108 0.000 1.057 31 V HN 0.688 nan 8.190 nan 0.000 0.438 32 S N 1.654 117.422 115.700 0.114 0.000 2.473 32 S HA 0.726 5.180 4.470 -0.027 0.000 0.307 32 S C -0.781 173.724 174.600 -0.158 0.000 1.094 32 S CA -0.725 57.487 58.200 0.020 0.000 1.070 32 S CB 0.761 63.793 63.200 -0.280 0.000 1.019 32 S HN 0.769 nan 8.310 nan 0.000 0.480 33 L N 4.647 125.669 121.223 -0.335 0.000 2.275 33 L HA 0.510 4.833 4.340 -0.027 0.000 0.288 33 L C 0.282 176.764 176.870 -0.646 0.000 1.046 33 L CA -0.583 53.938 54.840 -0.532 0.000 0.805 33 L CB 1.162 42.734 42.059 -0.812 0.000 1.193 33 L HN 0.709 nan 8.230 nan 0.000 0.426 38 G N 0.639 109.267 108.800 -0.285 0.000 2.234 38 G HA2 -0.144 3.800 3.960 -0.027 0.000 0.235 38 G HA3 -0.144 3.800 3.960 -0.027 0.000 0.235 38 G C -0.177 174.750 174.900 0.046 0.000 0.997 38 G CA 0.765 45.817 45.100 -0.081 0.000 0.623 38 G HN 1.972 nan 8.290 nan 0.000 0.514 39 Y N -2.226 118.066 120.300 -0.013 0.000 2.641 39 Y HA 0.714 5.248 4.550 -0.027 0.000 0.333 39 Y C -0.422 175.509 175.900 0.051 0.000 1.174 39 Y CA -1.388 56.709 58.100 -0.006 0.000 1.057 39 Y CB 0.188 38.643 38.460 -0.007 0.000 1.322 39 Y HN 0.453 nan 8.280 nan 0.000 0.457 40 H N 2.235 121.328 119.070 0.037 0.000 2.803 40 H HA 0.347 4.889 4.556 -0.023 0.000 0.330 40 H C -0.202 175.207 175.328 0.135 0.000 1.057 40 H CA 0.159 56.151 56.048 -0.094 0.000 1.458 40 H CB 0.593 30.231 29.762 -0.207 0.000 1.470 40 H HN 0.675 nan 8.280 nan 0.000 0.560 41 F N 0.839 120.433 119.950 -0.594 0.000 2.856 41 F HA 0.432 4.957 4.527 -0.003 0.000 0.338 41 F C -0.463 175.089 175.800 -0.414 0.000 1.005 41 F CA -0.735 57.066 58.000 -0.333 0.000 1.155 41 F CB 0.039 38.994 39.000 -0.076 0.000 1.010 41 F HN 0.451 nan 8.300 nan 0.000 0.587 42 c N 0.725 118.636 118.600 -1.148 0.000 3.288 42 c HA 0.815 5.368 4.570 -0.027 0.000 0.318 42 c C 0.672 174.515 174.090 -0.413 0.000 1.356 42 c CA -0.500 55.466 56.329 -0.605 0.000 1.359 42 c CB 1.182 43.387 42.510 -0.508 0.000 1.688 42 c HN 0.702 nan 8.230 nan 0.000 0.467 43 G N -0.165 108.602 108.800 -0.055 0.000 2.642 43 G HA2 0.849 4.793 3.960 -0.027 0.000 0.291 43 G HA3 0.849 4.793 3.960 -0.027 0.000 0.291 43 G C -0.348 174.568 174.900 0.026 0.000 1.345 43 G CA 0.099 45.272 45.100 0.123 0.000 1.043 43 G HN 1.406 nan 8.290 nan 0.000 0.528 44 G N -1.964 106.888 108.800 0.087 0.000 2.506 44 G HA2 0.513 4.457 3.960 -0.027 0.000 0.292 44 G HA3 0.513 4.457 3.960 -0.027 0.000 0.292 44 G C -1.455 173.521 174.900 0.128 0.000 1.425 44 G CA -0.280 44.863 45.100 0.072 0.000 0.788 44 G HN 0.872 nan 8.290 nan 0.000 0.490 45 S N -0.534 115.246 115.700 0.133 0.000 2.561 45 S HA 0.505 4.958 4.470 -0.027 0.000 0.303 45 S C -0.730 173.966 174.600 0.160 0.000 1.110 45 S CA -0.479 57.833 58.200 0.186 0.000 1.034 45 S CB 1.650 64.944 63.200 0.156 0.000 1.010 45 S HN 0.748 nan 8.310 nan 0.000 0.482 46 L N 5.297 126.633 121.223 0.188 0.000 2.361 46 L HA 0.411 4.734 4.340 -0.027 0.000 0.278 46 L C 0.770 177.722 176.870 0.137 0.000 1.113 46 L CA 0.293 55.226 54.840 0.156 0.000 0.849 46 L CB 0.112 42.263 42.059 0.152 0.000 1.155 46 L HN 0.820 nan 8.230 nan 0.000 0.452 47 I N 1.010 121.658 120.570 0.131 0.000 3.708 47 I HA 0.386 4.540 4.170 -0.027 0.000 0.302 47 I C -0.102 176.071 176.117 0.095 0.000 1.255 47 I CA -0.094 61.262 61.300 0.092 0.000 1.362 47 I CB -0.017 38.024 38.000 0.069 0.000 1.100 47 I HN 0.700 nan 8.210 nan 0.000 0.434 48 N N -0.153 118.630 118.700 0.139 0.000 3.116 48 N HA 0.076 4.800 4.740 -0.027 0.000 0.244 48 N C 0.409 176.002 175.510 0.138 0.000 1.485 48 N CA -0.048 53.081 53.050 0.131 0.000 0.884 48 N CB 0.783 39.352 38.487 0.136 0.000 1.415 48 N HN -0.074 nan 8.380 nan 0.000 0.524 49 S N -0.898 114.866 115.700 0.108 0.000 2.440 49 S HA -0.246 4.208 4.470 -0.027 0.000 0.240 49 S C 0.695 175.325 174.600 0.050 0.000 1.014 49 S CA 1.495 59.739 58.200 0.074 0.000 0.980 49 S CB -0.560 62.673 63.200 0.055 0.000 0.775 49 S HN 0.678 nan 8.310 nan 0.000 0.499 50 Q N -1.338 118.510 119.800 0.080 0.000 2.189 50 Q HA 0.308 4.632 4.340 -0.027 0.000 0.223 50 Q C -1.072 174.741 176.000 -0.311 0.000 0.828 50 Q CA -0.277 55.465 55.803 -0.101 0.000 0.967 50 Q CB 0.562 29.223 28.738 -0.129 0.000 1.139 50 Q HN 0.633 nan 8.270 nan 0.000 0.497 51 W N 0.328 121.630 121.300 0.003 0.000 2.915 51 W HA 0.592 5.236 4.660 -0.028 0.000 0.337 51 W C -0.878 175.648 176.519 0.011 0.000 1.102 51 W CA -0.683 56.661 57.345 -0.001 0.000 1.224 51 W CB 1.473 30.921 29.460 -0.019 0.000 1.416 51 W HN -0.359 nan 8.180 nan 0.000 0.503 52 V N 3.185 123.246 119.914 0.246 0.000 2.735 52 V HA 0.554 4.658 4.120 -0.027 0.000 0.310 52 V C -0.965 175.234 176.094 0.175 0.000 1.061 52 V CA -1.197 61.201 62.300 0.164 0.000 0.913 52 V CB 1.906 33.779 31.823 0.084 0.000 1.005 52 V HN 0.324 nan 8.190 nan 0.000 0.428 53 V N 3.883 123.879 119.914 0.136 0.000 2.435 53 V HA 0.866 4.970 4.120 -0.027 0.000 0.290 53 V C -0.051 176.090 176.094 0.079 0.000 1.030 53 V CA 0.492 62.862 62.300 0.118 0.000 0.881 53 V CB 1.845 33.732 31.823 0.106 0.000 0.983 53 V HN 1.047 nan 8.190 nan 0.000 0.445 54 S N 4.439 120.170 115.700 0.053 0.000 2.819 54 S HA 0.878 5.332 4.470 -0.027 0.000 0.299 54 S C -0.468 174.102 174.600 -0.050 0.000 1.192 54 S CA -0.011 58.188 58.200 -0.003 0.000 0.847 54 S CB 1.685 64.866 63.200 -0.032 0.000 1.224 54 S HN 1.452 nan 8.310 nan 0.000 0.537 55 A N 0.630 123.367 122.820 -0.138 0.000 2.316 55 A HA 0.729 5.033 4.320 -0.027 0.000 0.284 55 A C 1.207 178.611 177.584 -0.301 0.000 1.115 55 A CA 0.198 52.094 52.037 -0.235 0.000 0.812 55 A CB 0.280 19.060 19.000 -0.367 0.000 1.064 55 A HN 1.342 nan 8.150 nan 0.000 0.489 56 A N 0.990 123.585 122.820 -0.375 0.000 1.972 56 A HA -0.149 4.154 4.320 -0.027 0.000 0.219 56 A C 1.726 179.065 177.584 -0.408 0.000 1.169 56 A CA 1.722 53.437 52.037 -0.537 0.000 0.635 56 A CB -0.995 17.274 19.000 -1.218 0.000 0.810 56 A HN 1.077 nan 8.150 nan 0.000 0.446 57 H N -2.289 116.633 119.070 -0.246 0.000 2.559 57 H HA -0.001 4.536 4.556 -0.032 0.000 0.273 57 H C 1.192 176.577 175.328 0.095 0.000 1.000 57 H CA 1.146 57.212 56.048 0.030 0.000 1.195 57 H CB -0.548 29.288 29.762 0.125 0.000 1.368 57 H HN 0.404 nan 8.280 nan 0.000 0.592 58 c N 0.945 119.440 118.600 -0.176 0.000 2.697 58 c HA 0.086 4.640 4.570 -0.027 0.000 0.267 58 c C 0.803 174.984 174.090 0.151 0.000 1.278 58 c CA -0.706 55.648 56.329 0.042 0.000 1.708 58 c CB -2.171 40.296 42.510 -0.072 0.000 1.860 58 c HN 0.550 nan 8.230 nan 0.000 0.589 59 Y N 3.106 123.416 120.300 0.016 0.000 2.712 59 Y HA 0.261 4.793 4.550 -0.029 0.000 0.333 59 Y C 0.369 176.273 175.900 0.006 0.000 1.225 59 Y CA 1.009 59.123 58.100 0.023 0.000 1.499 59 Y CB 0.088 38.551 38.460 0.007 0.000 1.288 59 Y HN 0.251 nan 8.280 nan 0.000 0.575 60 K N 3.293 123.089 120.400 -1.007 0.000 2.568 60 K HA 0.299 4.603 4.320 -0.027 0.000 0.273 60 K C -1.269 174.837 176.600 -0.824 0.000 0.951 60 K CA -0.855 54.992 56.287 -0.733 0.000 0.854 60 K CB 1.779 33.976 32.500 -0.505 0.000 1.424 60 K HN 0.660 nan 8.250 nan 0.000 0.427 61 S N -0.419 115.001 115.700 -0.466 0.000 2.586 61 S HA 0.563 5.017 4.470 -0.027 0.000 0.274 61 S C 0.762 175.246 174.600 -0.193 0.000 1.281 61 S CA 0.248 58.293 58.200 -0.258 0.000 1.035 61 S CB 1.231 64.385 63.200 -0.076 0.000 0.962 61 S HN 0.979 nan 8.310 nan 0.000 0.512 62 G N 1.751 110.470 108.800 -0.135 0.000 2.289 62 G HA2 -0.204 3.740 3.960 -0.027 0.000 0.280 62 G HA3 -0.204 3.740 3.960 -0.027 0.000 0.280 62 G C -0.184 174.645 174.900 -0.120 0.000 1.089 62 G CA -0.039 44.996 45.100 -0.109 0.000 0.939 62 G HN 0.816 nan 8.290 nan 0.000 0.499 63 I N -0.175 120.325 120.570 -0.116 0.000 2.519 63 I HA 0.319 4.473 4.170 -0.027 0.000 0.287 63 I C 0.693 176.758 176.117 -0.087 0.000 1.047 63 I CA -0.225 61.027 61.300 -0.080 0.000 1.381 63 I CB 1.563 39.531 38.000 -0.054 0.000 1.417 63 I HN 0.316 nan 8.210 nan 0.000 0.540 64 Q N 5.432 125.169 119.800 -0.104 0.000 2.331 64 Q HA 0.457 4.781 4.340 -0.027 0.000 0.267 64 Q C -1.603 174.306 176.000 -0.153 0.000 1.006 64 Q CA -0.694 55.036 55.803 -0.122 0.000 0.818 64 Q CB 2.036 30.682 28.738 -0.153 0.000 1.276 64 Q HN 0.482 nan 8.270 nan 0.000 0.450 65 V N 4.757 124.605 119.914 -0.109 0.000 2.465 65 V HA 0.453 4.556 4.120 -0.027 0.000 0.279 65 V C -0.135 175.917 176.094 -0.070 0.000 1.045 65 V CA -0.450 61.792 62.300 -0.096 0.000 0.938 65 V CB 1.287 33.080 31.823 -0.050 0.000 0.986 65 V HN 0.728 nan 8.190 nan 0.000 0.467 66 R N 4.890 125.329 120.500 -0.102 0.000 2.310 66 R HA 0.676 5.000 4.340 -0.027 0.000 0.324 66 R C -1.330 175.023 176.300 0.088 0.000 0.955 66 R CA -0.612 55.475 56.100 -0.022 0.000 0.830 66 R CB 1.391 31.497 30.300 -0.323 0.000 1.154 66 R HN 0.488 nan 8.270 nan 0.000 0.458 70 E N 0.112 120.418 120.200 0.176 0.000 2.248 70 E HA 0.472 4.806 4.350 -0.027 0.000 0.272 70 E C -0.050 176.738 176.600 0.313 0.000 1.008 70 E CA -0.363 56.157 56.400 0.199 0.000 0.856 70 E CB 2.712 32.474 29.700 0.103 0.000 1.120 70 E HN 0.173 nan 8.360 nan 0.000 0.397 71 D N 0.263 120.820 120.400 0.262 0.000 3.045 71 D HA -0.056 4.567 4.640 -0.027 0.000 0.196 71 D C -0.223 176.276 176.300 0.331 0.000 1.520 71 D CA -0.132 54.048 54.000 0.299 0.000 1.466 71 D CB 0.247 41.135 40.800 0.147 0.000 1.152 71 D HN 0.233 nan 8.370 nan 0.000 0.254 72 N N 1.356 120.154 118.700 0.163 0.000 2.402 72 N HA 0.093 4.817 4.740 -0.027 0.000 0.252 72 N C 1.312 176.824 175.510 0.003 0.000 1.118 72 N CA -0.050 53.060 53.050 0.101 0.000 0.945 72 N CB 0.620 39.148 38.487 0.068 0.000 1.147 72 N HN 0.451 nan 8.380 nan 0.000 0.495 73 I N 0.670 121.160 120.570 -0.133 0.000 2.830 73 I HA -0.055 4.099 4.170 -0.027 0.000 0.263 73 I C 0.884 176.917 176.117 -0.139 0.000 1.230 73 I CA 0.582 61.712 61.300 -0.283 0.000 1.480 73 I CB -0.085 37.532 38.000 -0.638 0.000 1.095 73 I HN 0.217 nan 8.210 nan 0.000 0.455 74 N N 1.443 120.104 118.700 -0.065 0.000 2.336 74 N HA 0.119 4.843 4.740 -0.027 0.000 0.177 74 N C 0.601 176.114 175.510 0.006 0.000 1.018 74 N CA 0.629 53.666 53.050 -0.023 0.000 0.878 74 N CB 0.337 38.823 38.487 -0.003 0.000 0.997 74 N HN 0.197 nan 8.380 nan 0.000 0.433 75 V N 1.795 121.718 119.914 0.015 0.000 2.539 75 V HA 0.237 4.341 4.120 -0.027 0.000 0.292 75 V C 0.282 176.397 176.094 0.035 0.000 1.045 75 V CA -0.720 61.595 62.300 0.026 0.000 0.945 75 V CB 2.322 34.160 31.823 0.025 0.000 0.993 75 V HN -0.192 nan 8.190 nan 0.000 0.464 76 V N 4.689 124.622 119.914 0.031 0.000 2.455 76 V HA 0.221 4.325 4.120 -0.027 0.000 0.273 76 V C 0.852 176.948 176.094 0.004 0.000 1.045 76 V CA 0.078 62.389 62.300 0.018 0.000 0.976 76 V CB 0.892 32.713 31.823 -0.002 0.000 0.993 76 V HN 1.030 nan 8.190 nan 0.000 0.475 77 E N 3.423 123.623 120.200 0.001 0.000 2.562 77 E HA 0.297 4.631 4.350 -0.027 0.000 0.214 77 E C 1.504 178.096 176.600 -0.014 0.000 0.979 77 E CA 0.555 56.956 56.400 0.002 0.000 1.002 77 E CB 1.004 30.716 29.700 0.020 0.000 1.048 77 E HN 1.045 nan 8.360 nan 0.000 0.488 78 G N 2.017 110.794 108.800 -0.038 0.000 2.234 78 G HA2 -0.313 3.631 3.960 -0.027 0.000 0.235 78 G HA3 -0.313 3.631 3.960 -0.027 0.000 0.235 78 G C 0.721 175.589 174.900 -0.053 0.000 0.997 78 G CA 0.352 45.422 45.100 -0.051 0.000 0.623 78 G HN 0.315 nan 8.290 nan 0.000 0.514 79 N N 0.728 119.407 118.700 -0.036 0.000 2.230 79 N HA 0.343 5.067 4.740 -0.027 0.000 0.202 79 N C 0.235 175.728 175.510 -0.029 0.000 1.119 79 N CA -0.007 53.029 53.050 -0.024 0.000 0.851 79 N CB 0.419 38.907 38.487 0.003 0.000 0.990 79 N HN 0.517 nan 8.380 nan 0.000 0.497 80 E N 0.985 121.142 120.200 -0.073 0.000 2.373 80 E HA 0.218 4.552 4.350 -0.027 0.000 0.263 80 E C -0.346 176.149 176.600 -0.177 0.000 1.073 80 E CA 0.206 56.554 56.400 -0.087 0.000 0.894 80 E CB 0.724 30.326 29.700 -0.164 0.000 1.008 80 E HN 0.089 nan 8.360 nan 0.000 0.420 81 Q N 1.468 121.243 119.800 -0.042 0.000 2.269 81 Q HA 0.339 4.663 4.340 -0.027 0.000 0.263 81 Q C -1.393 174.761 176.000 0.256 0.000 0.983 81 Q CA -0.556 55.237 55.803 -0.015 0.000 0.777 81 Q CB 1.185 29.938 28.738 0.026 0.000 1.273 81 Q HN 0.359 nan 8.270 nan 0.000 0.440 82 F N 3.563 123.493 119.950 -0.033 0.000 2.388 82 F HA 0.562 5.076 4.527 -0.022 0.000 0.358 82 F C 0.005 175.779 175.800 -0.043 0.000 1.122 82 F CA -1.222 56.753 58.000 -0.042 0.000 1.056 82 F CB 0.631 39.604 39.000 -0.045 0.000 1.155 82 F HN 0.331 nan 8.300 nan 0.000 0.461 83 I N 1.777 122.424 120.570 0.129 0.000 2.545 83 I HA 0.324 4.478 4.170 -0.027 0.000 0.292 83 I C 0.002 176.116 176.117 -0.005 0.000 1.040 83 I CA -0.648 60.677 61.300 0.041 0.000 1.068 83 I CB 2.220 40.226 38.000 0.011 0.000 1.251 83 I HN 0.314 nan 8.210 nan 0.000 0.424 84 S N 3.350 119.037 115.700 -0.021 0.000 2.585 84 S HA 0.495 4.949 4.470 -0.027 0.000 0.273 84 S C 0.232 174.791 174.600 -0.068 0.000 1.339 84 S CA -0.693 57.480 58.200 -0.046 0.000 1.028 84 S CB 1.253 64.429 63.200 -0.041 0.000 0.906 84 S HN 0.694 nan 8.310 nan 0.000 0.528 85 A N 1.702 124.476 122.820 -0.077 0.000 2.366 85 A HA 0.438 4.742 4.320 -0.027 0.000 0.272 85 A C 1.235 178.765 177.584 -0.090 0.000 1.135 85 A CA -0.350 51.631 52.037 -0.094 0.000 0.804 85 A CB 0.150 19.101 19.000 -0.082 0.000 1.064 85 A HN 0.886 nan 8.150 nan 0.000 0.499 86 S N 1.679 117.306 115.700 -0.122 0.000 2.439 86 S HA 0.140 4.593 4.470 -0.027 0.000 0.224 86 S C 0.521 175.080 174.600 -0.069 0.000 1.029 86 S CA 0.769 58.909 58.200 -0.099 0.000 0.946 86 S CB -0.334 62.789 63.200 -0.128 0.000 0.797 86 S HN 0.941 nan 8.310 nan 0.000 0.504 87 K N -0.086 120.264 120.400 -0.083 0.000 2.578 87 K HA 0.607 4.911 4.320 -0.027 0.000 0.269 87 K C -1.848 174.776 176.600 0.040 0.000 0.941 87 K CA -0.699 55.586 56.287 -0.002 0.000 0.847 87 K CB 1.525 34.034 32.500 0.015 0.000 1.397 87 K HN -0.053 nan 8.250 nan 0.000 0.422 88 S N 2.574 118.362 115.700 0.147 0.000 2.552 88 S HA 0.476 4.929 4.470 -0.027 0.000 0.314 88 S C -0.515 174.228 174.600 0.238 0.000 1.099 88 S CA -0.901 57.432 58.200 0.222 0.000 1.070 88 S CB 0.569 63.967 63.200 0.331 0.000 0.998 88 S HN 0.469 nan 8.310 nan 0.000 0.474 89 I N 3.526 124.247 120.570 0.251 0.000 2.307 89 I HA 0.329 4.483 4.170 -0.027 0.000 0.289 89 I C -0.006 176.283 176.117 0.287 0.000 1.021 89 I CA -0.703 60.747 61.300 0.250 0.000 1.224 89 I CB 0.648 38.807 38.000 0.266 0.000 1.376 89 I HN 0.282 nan 8.210 nan 0.000 0.470 90 V N 5.738 125.760 119.914 0.179 0.000 2.607 90 V HA 0.150 4.254 4.120 -0.027 0.000 0.289 90 V C 0.789 176.973 176.094 0.150 0.000 1.053 90 V CA -0.665 61.706 62.300 0.118 0.000 0.996 90 V CB 1.106 32.926 31.823 -0.006 0.000 0.995 90 V HN 0.632 nan 8.190 nan 0.000 0.476 91 H N 6.354 125.386 119.070 -0.062 0.000 3.034 91 H HA 0.031 4.570 4.556 -0.028 0.000 0.324 91 H C -1.682 173.571 175.328 -0.125 0.000 1.015 91 H CA -0.962 54.877 56.048 -0.348 0.000 1.429 91 H CB 1.598 31.003 29.762 -0.595 0.000 1.429 91 H HN 0.408 nan 8.280 nan 0.000 0.585 92 P HA -0.127 nan 4.420 nan 0.000 0.217 92 P C 0.555 177.826 177.300 -0.049 0.000 1.148 92 P CA 1.513 64.481 63.100 -0.220 0.000 0.834 92 P CB 0.333 31.855 31.700 -0.298 0.000 0.783 93 S N -3.116 112.647 115.700 0.104 0.000 2.575 93 S HA 0.105 4.559 4.470 -0.027 0.000 0.237 93 S C 0.105 174.816 174.600 0.184 0.000 0.975 93 S CA -0.547 57.752 58.200 0.166 0.000 0.960 93 S CB -0.780 62.531 63.200 0.184 0.000 0.822 93 S HN 0.110 nan 8.310 nan 0.000 0.472 94 Y N 3.773 124.122 120.300 0.082 0.000 2.620 94 Y HA 0.306 4.837 4.550 -0.032 0.000 0.330 94 Y C -0.021 175.880 175.900 0.001 0.000 1.186 94 Y CA -0.555 57.559 58.100 0.023 0.000 1.467 94 Y CB 0.206 38.675 38.460 0.016 0.000 1.262 94 Y HN 0.065 nan 8.280 nan 0.000 0.550 95 N N 3.455 121.773 118.700 -0.635 0.000 2.483 95 N HA 0.094 4.818 4.740 -0.027 0.000 0.267 95 N C 0.200 175.175 175.510 -0.892 0.000 0.998 95 N CA 0.185 52.868 53.050 -0.612 0.000 0.918 95 N CB 1.290 39.610 38.487 -0.277 0.000 1.215 95 N HN 0.741 nan 8.380 nan 0.000 0.500 96 S N 2.741 117.904 115.700 -0.895 0.000 2.474 96 S HA -0.052 4.402 4.470 -0.027 0.000 0.235 96 S C 1.090 175.526 174.600 -0.273 0.000 0.997 96 S CA 0.569 58.454 58.200 -0.525 0.000 0.949 96 S CB 0.021 63.084 63.200 -0.229 0.000 0.766 96 S HN 0.549 nan 8.310 nan 0.000 0.517 97 N N 1.707 120.247 118.700 -0.267 0.000 2.336 97 N HA -0.016 4.707 4.740 -0.027 0.000 0.177 97 N C 1.745 177.108 175.510 -0.246 0.000 1.018 97 N CA 1.839 54.764 53.050 -0.210 0.000 0.878 97 N CB -0.383 38.005 38.487 -0.166 0.000 0.997 97 N HN 0.787 nan 8.380 nan 0.000 0.433 98 T N -1.548 112.855 114.554 -0.252 0.000 3.022 98 T HA 0.301 4.635 4.350 -0.027 0.000 0.250 98 T C 1.010 175.536 174.700 -0.291 0.000 1.060 98 T CA -0.158 61.784 62.100 -0.263 0.000 1.013 98 T CB 0.217 68.984 68.868 -0.168 0.000 0.982 98 T HN 0.133 nan 8.240 nan 0.000 0.508 99 L N 0.204 121.292 121.223 -0.225 0.000 4.291 99 L HA -0.167 4.157 4.340 -0.027 0.000 0.413 99 L C 0.087 177.013 176.870 0.094 0.000 1.162 99 L CA 0.099 54.916 54.840 -0.038 0.000 0.961 99 L CB -2.301 39.649 42.059 -0.181 0.000 2.095 99 L HN 0.393 nan 8.230 nan 0.000 0.838 100 N N 1.581 120.292 118.700 0.020 0.000 2.513 100 N HA 0.199 4.923 4.740 -0.027 0.000 0.268 100 N C 0.592 176.182 175.510 0.133 0.000 1.180 100 N CA 0.904 53.998 53.050 0.073 0.000 0.948 100 N CB 0.281 38.779 38.487 0.018 0.000 1.083 100 N HN 0.279 nan 8.380 nan 0.000 0.455 101 N N 0.451 119.220 118.700 0.115 0.000 2.758 101 N HA -0.217 4.507 4.740 -0.027 0.000 0.248 101 N C -1.548 173.953 175.510 -0.015 0.000 1.076 101 N CA 0.432 53.467 53.050 -0.025 0.000 0.696 101 N CB -0.953 37.482 38.487 -0.087 0.000 0.979 101 N HN 0.587 nan 8.380 nan 0.000 0.550 102 D N 1.277 121.704 120.400 0.045 0.000 2.551 102 D HA 0.378 5.002 4.640 -0.027 0.000 0.223 102 D C -0.408 175.782 176.300 -0.184 0.000 1.144 102 D CA 0.158 54.155 54.000 -0.004 0.000 1.025 102 D CB 0.027 40.938 40.800 0.185 0.000 1.085 102 D HN 0.479 nan 8.370 nan 0.000 0.506 103 I N 1.876 122.272 120.570 -0.291 0.000 2.827 103 I HA 0.459 4.613 4.170 -0.027 0.000 0.298 103 I C -1.822 174.247 176.117 -0.079 0.000 1.235 103 I CA -0.891 60.274 61.300 -0.225 0.000 1.021 103 I CB 1.798 39.549 38.000 -0.416 0.000 1.259 103 I HN 0.166 nan 8.210 nan 0.000 0.427 104 M N 6.828 126.458 119.600 0.051 0.000 2.470 104 M HA 0.518 4.982 4.480 -0.027 0.000 0.285 104 M C -2.417 174.013 176.300 0.216 0.000 1.213 104 M CA -0.678 54.721 55.300 0.165 0.000 0.901 104 M CB 2.060 34.701 32.600 0.069 0.000 1.718 104 M HN 0.474 nan 8.290 nan 0.000 0.469 105 L N 4.462 125.851 121.223 0.277 0.000 2.341 105 L HA 0.652 4.976 4.340 -0.027 0.000 0.278 105 L C -0.981 176.079 176.870 0.316 0.000 1.005 105 L CA -0.322 54.690 54.840 0.286 0.000 0.818 105 L CB 1.811 43.997 42.059 0.211 0.000 1.259 105 L HN 0.653 nan 8.230 nan 0.000 0.418 106 I N 3.160 123.887 120.570 0.262 0.000 2.389 106 I HA 0.378 4.532 4.170 -0.027 0.000 0.288 106 I C -0.059 175.970 176.117 -0.146 0.000 0.999 106 I CA -0.699 60.649 61.300 0.080 0.000 1.129 106 I CB 1.681 39.698 38.000 0.028 0.000 1.288 106 I HN 0.477 nan 8.210 nan 0.000 0.444 107 K N 6.997 127.101 120.400 -0.493 0.000 2.201 107 K HA 0.564 4.868 4.320 -0.027 0.000 0.278 107 K C -0.905 175.375 176.600 -0.534 0.000 1.027 107 K CA -0.564 55.079 56.287 -1.073 0.000 0.909 107 K CB 1.019 32.715 32.500 -1.340 0.000 1.062 107 K HN 0.559 nan 8.250 nan 0.000 0.465 108 L N 4.388 125.326 121.223 -0.474 0.000 2.395 108 L HA 0.182 4.506 4.340 -0.027 0.000 0.269 108 L C 1.573 178.314 176.870 -0.215 0.000 1.133 108 L CA -0.213 54.476 54.840 -0.253 0.000 0.812 108 L CB 0.962 42.917 42.059 -0.174 0.000 1.125 108 L HN 0.765 nan 8.230 nan 0.000 0.452 109 K N 0.608 120.925 120.400 -0.137 0.000 2.211 109 K HA -0.014 4.290 4.320 -0.027 0.000 0.203 109 K C -0.040 176.511 176.600 -0.082 0.000 1.050 109 K CA 0.681 56.907 56.287 -0.102 0.000 0.945 109 K CB 0.294 32.753 32.500 -0.068 0.000 0.732 109 K HN 0.657 nan 8.250 nan 0.000 0.451 110 S N -0.710 114.945 115.700 -0.075 0.000 2.546 110 S HA 0.502 4.955 4.470 -0.027 0.000 0.274 110 S C -1.224 173.344 174.600 -0.054 0.000 1.121 110 S CA -0.998 57.170 58.200 -0.053 0.000 0.887 110 S CB 1.953 65.134 63.200 -0.032 0.000 1.094 110 S HN 0.272 nan 8.310 nan 0.000 0.474 111 A N 1.516 124.313 122.820 -0.038 0.000 2.477 111 A HA 0.658 4.962 4.320 -0.027 0.000 0.246 111 A C 0.531 178.109 177.584 -0.010 0.000 1.078 111 A CA -0.195 51.828 52.037 -0.024 0.000 0.770 111 A CB -0.219 18.778 19.000 -0.005 0.000 1.011 111 A HN 1.123 nan 8.150 nan 0.000 0.494 112 A N 2.151 124.971 122.820 0.001 0.000 2.371 112 A HA 0.521 4.824 4.320 -0.027 0.000 0.257 112 A C 0.757 178.351 177.584 0.017 0.000 1.089 112 A CA 0.249 52.294 52.037 0.013 0.000 0.794 112 A CB 0.176 19.192 19.000 0.026 0.000 1.029 112 A HN 1.384 nan 8.150 nan 0.000 0.488 113 S N 2.070 117.778 115.700 0.013 0.000 2.448 113 S HA 0.444 4.897 4.470 -0.027 0.000 0.279 113 S C -0.185 174.428 174.600 0.021 0.000 1.195 113 S CA -0.511 57.697 58.200 0.013 0.000 1.051 113 S CB -0.717 62.485 63.200 0.003 0.000 0.948 113 S HN 0.485 nan 8.310 nan 0.000 0.493 114 L N 5.601 126.840 121.223 0.026 0.000 2.371 114 L HA 0.492 4.816 4.340 -0.027 0.000 0.272 114 L C 0.399 177.285 176.870 0.027 0.000 1.124 114 L CA -0.499 54.361 54.840 0.033 0.000 0.816 114 L CB 0.652 42.734 42.059 0.039 0.000 1.129 114 L HN 0.880 nan 8.230 nan 0.000 0.448 115 N N -1.175 117.543 118.700 0.029 0.000 3.575 115 N HA 0.118 4.841 4.740 -0.027 0.000 0.343 115 N C 0.236 175.762 175.510 0.026 0.000 1.574 115 N CA -0.177 52.887 53.050 0.023 0.000 0.832 115 N CB 0.159 38.656 38.487 0.015 0.000 2.151 115 N HN 0.279 nan 8.380 nan 0.000 0.552 116 S N -1.169 114.543 115.700 0.021 0.000 2.423 116 S HA 0.025 4.479 4.470 -0.027 0.000 0.231 116 S C 1.404 176.017 174.600 0.022 0.000 1.014 116 S CA 0.752 58.965 58.200 0.021 0.000 0.965 116 S CB -0.259 62.951 63.200 0.016 0.000 0.785 116 S HN 0.483 nan 8.310 nan 0.000 0.495 117 R N 0.314 120.826 120.500 0.020 0.000 2.237 117 R HA 0.398 4.721 4.340 -0.027 0.000 0.195 117 R C -0.406 175.909 176.300 0.025 0.000 0.956 117 R CA 0.233 56.345 56.100 0.019 0.000 1.029 117 R CB 0.392 30.703 30.300 0.018 0.000 0.972 117 R HN 0.289 nan 8.270 nan 0.000 0.493 118 V N 0.757 120.691 119.914 0.034 0.000 2.376 118 V HA 0.795 4.898 4.120 -0.027 0.000 0.287 118 V C -0.688 175.443 176.094 0.062 0.000 1.015 118 V CA -0.823 61.506 62.300 0.049 0.000 0.834 118 V CB 1.280 33.131 31.823 0.047 0.000 1.001 118 V HN 0.210 nan 8.190 nan 0.000 0.428 119 A N 3.626 126.499 122.820 0.088 0.000 2.572 119 A HA 0.912 5.215 4.320 -0.027 0.000 0.295 119 A C -0.160 177.520 177.584 0.159 0.000 1.072 119 A CA -0.458 51.644 52.037 0.108 0.000 0.691 119 A CB 1.981 21.045 19.000 0.106 0.000 1.291 119 A HN 0.891 nan 8.150 nan 0.000 0.404 120 S N 0.114 115.890 115.700 0.128 0.000 2.652 120 S HA 0.700 5.154 4.470 -0.027 0.000 0.270 120 S C -0.206 174.447 174.600 0.087 0.000 1.243 120 S CA -0.360 57.913 58.200 0.123 0.000 0.999 120 S CB 1.060 64.311 63.200 0.084 0.000 0.973 120 S HN 1.264 nan 8.310 nan 0.000 0.544 121 I N 0.931 121.499 120.570 -0.002 0.000 2.441 121 I HA 0.455 4.609 4.170 -0.027 0.000 0.295 121 I C -0.093 175.956 176.117 -0.113 0.000 0.994 121 I CA -0.198 60.989 61.300 -0.189 0.000 1.144 121 I CB 1.845 39.480 38.000 -0.607 0.000 1.314 121 I HN 0.748 nan 8.210 nan 0.000 0.445 122 S N 6.578 122.216 115.700 -0.105 0.000 2.564 122 S HA 0.428 4.882 4.470 -0.027 0.000 0.278 122 S C -0.101 174.463 174.600 -0.060 0.000 1.333 122 S CA -0.464 57.699 58.200 -0.062 0.000 1.048 122 S CB 0.288 63.459 63.200 -0.048 0.000 0.900 122 S HN 0.475 nan 8.310 nan 0.000 0.505 123 L N 4.922 126.125 121.223 -0.033 0.000 2.395 123 L HA 0.352 4.675 4.340 -0.027 0.000 0.269 123 L C -1.696 175.165 176.870 -0.015 0.000 1.133 123 L CA -1.846 52.985 54.840 -0.015 0.000 0.812 123 L CB 0.438 42.496 42.059 -0.003 0.000 1.125 123 L HN 0.411 nan 8.230 nan 0.000 0.452 124 P HA 0.148 nan 4.420 nan 0.000 0.274 124 P C -0.686 176.609 177.300 -0.008 0.000 1.237 124 P CA -0.351 62.741 63.100 -0.013 0.000 0.793 124 P CB 1.074 32.767 31.700 -0.012 0.000 0.977 128 c N 2.027 120.593 118.600 -0.056 0.000 2.604 128 c HA 0.833 5.387 4.570 -0.027 0.000 0.396 128 c C 1.443 175.463 174.090 -0.116 0.000 1.282 128 c CA 0.192 56.469 56.329 -0.087 0.000 2.292 128 c CB -0.066 42.394 42.510 -0.083 0.000 2.633 128 c HN 1.113 nan 8.230 nan 0.000 0.620 129 A N 2.561 125.273 122.820 -0.179 0.000 2.302 129 A HA 0.619 4.922 4.320 -0.027 0.000 0.285 129 A C 0.473 177.945 177.584 -0.188 0.000 1.105 129 A CA -0.124 51.803 52.037 -0.183 0.000 0.816 129 A CB 0.313 19.176 19.000 -0.228 0.000 1.067 129 A HN 1.093 nan 8.150 nan 0.000 0.489 133 G N 0.564 109.328 108.800 -0.060 0.000 2.232 133 G HA2 -0.081 3.863 3.960 -0.027 0.000 0.226 133 G HA3 -0.081 3.863 3.960 -0.027 0.000 0.226 133 G C 0.490 175.357 174.900 -0.055 0.000 0.996 133 G CA 0.524 45.593 45.100 -0.051 0.000 0.626 133 G HN 1.693 nan 8.290 nan 0.000 0.509 134 T N 3.350 117.862 114.554 -0.070 0.000 2.870 134 T HA 0.442 4.776 4.350 -0.027 0.000 0.300 134 T C 0.278 174.940 174.700 -0.063 0.000 0.989 134 T CA 0.101 62.160 62.100 -0.067 0.000 1.139 134 T CB 1.256 70.072 68.868 -0.088 0.000 0.920 134 T HN 0.263 nan 8.240 nan 0.000 0.537 135 Q N 1.938 121.714 119.800 -0.040 0.000 2.304 135 Q HA 0.312 4.636 4.340 -0.027 0.000 0.260 135 Q C -0.389 175.597 176.000 -0.023 0.000 0.965 135 Q CA -0.047 55.741 55.803 -0.025 0.000 0.898 135 Q CB 0.887 29.627 28.738 0.002 0.000 1.196 135 Q HN 0.725 nan 8.270 nan 0.000 0.402 136 c N 2.090 120.676 118.600 -0.023 0.000 2.848 136 c HA 0.655 5.209 4.570 -0.027 0.000 0.317 136 c C -0.381 173.715 174.090 0.010 0.000 1.260 136 c CA -0.878 55.439 56.329 -0.019 0.000 1.656 136 c CB 1.392 43.873 42.510 -0.048 0.000 2.174 136 c HN 0.760 nan 8.230 nan 0.000 0.479 137 L N 2.125 123.361 121.223 0.021 0.000 2.305 137 L HA 0.719 5.043 4.340 -0.027 0.000 0.284 137 L C -0.883 175.998 176.870 0.018 0.000 1.013 137 L CA 0.018 54.884 54.840 0.042 0.000 0.819 137 L CB 0.447 42.553 42.059 0.079 0.000 1.227 137 L HN 0.578 nan 8.230 nan 0.000 0.417 138 I N 4.148 124.713 120.570 -0.008 0.000 2.441 138 I HA 0.631 4.785 4.170 -0.027 0.000 0.295 138 I C -0.275 175.808 176.117 -0.056 0.000 0.994 138 I CA -0.339 60.952 61.300 -0.015 0.000 1.144 138 I CB 1.981 39.976 38.000 -0.008 0.000 1.314 138 I HN 0.724 nan 8.210 nan 0.000 0.445 139 S N 3.303 118.965 115.700 -0.064 0.000 2.588 139 S HA 1.008 5.462 4.470 -0.027 0.000 0.275 139 S C -0.530 173.959 174.600 -0.184 0.000 1.130 139 S CA -0.759 57.335 58.200 -0.177 0.000 0.855 139 S CB 2.476 65.532 63.200 -0.240 0.000 1.116 139 S HN 1.107 nan 8.310 nan 0.000 0.472 140 G N -0.251 108.360 108.800 -0.315 0.000 2.328 140 G HA2 0.404 4.348 3.960 -0.027 0.000 0.295 140 G HA3 0.404 4.348 3.960 -0.027 0.000 0.295 140 G C -1.423 173.283 174.900 -0.325 0.000 1.413 140 G CA -0.810 44.131 45.100 -0.266 0.000 0.817 140 G HN 0.642 nan 8.290 nan 0.000 0.546 141 W N 1.280 122.549 121.300 -0.051 0.000 3.015 141 W HA 0.403 5.047 4.660 -0.027 0.000 0.429 141 W C 0.992 177.529 176.519 0.031 0.000 0.976 141 W CA -0.148 57.123 57.345 -0.124 0.000 2.086 141 W CB 0.882 30.063 29.460 -0.465 0.000 1.125 141 W HN 0.790 nan 8.180 nan 0.000 0.721 142 G N 1.085 110.053 108.800 0.280 0.000 2.621 142 G HA2 -0.037 3.907 3.960 -0.027 0.000 0.271 142 G HA3 -0.037 3.907 3.960 -0.027 0.000 0.271 142 G C 0.078 175.169 174.900 0.318 0.000 1.236 142 G CA -0.453 44.834 45.100 0.312 0.000 0.958 142 G HN -0.052 nan 8.290 nan 0.000 0.512 143 N N -0.795 118.137 118.700 0.387 0.000 2.294 143 N HA -0.043 4.681 4.740 -0.027 0.000 0.248 143 N C 1.458 177.034 175.510 0.111 0.000 1.242 143 N CA 0.901 54.105 53.050 0.256 0.000 0.848 143 N CB 0.851 39.469 38.487 0.219 0.000 1.084 143 N HN 0.494 nan 8.380 nan 0.000 0.457 144 T N -0.743 113.828 114.554 0.029 0.000 3.092 144 T HA 0.271 4.605 4.350 -0.027 0.000 0.258 144 T C 0.219 174.917 174.700 -0.004 0.000 1.031 144 T CA 0.016 62.126 62.100 0.017 0.000 0.925 144 T CB 0.093 68.968 68.868 0.011 0.000 1.036 144 T HN 0.357 nan 8.240 nan 0.000 0.544 145 K N 1.231 121.618 120.400 -0.021 0.000 2.316 145 K HA 0.482 4.786 4.320 -0.027 0.000 0.251 145 K C 0.772 177.372 176.600 0.001 0.000 0.934 145 K CA -0.359 55.915 56.287 -0.021 0.000 0.802 145 K CB 2.010 34.480 32.500 -0.051 0.000 1.171 145 K HN 0.109 nan 8.250 nan 0.000 0.426 146 S N 0.091 115.797 115.700 0.009 0.000 2.414 146 S HA 0.006 4.460 4.470 -0.027 0.000 0.227 146 S C 0.673 175.283 174.600 0.017 0.000 1.022 146 S CA 0.238 58.451 58.200 0.022 0.000 0.958 146 S CB 0.212 63.426 63.200 0.024 0.000 0.797 146 S HN 0.315 nan 8.310 nan 0.000 0.493 147 S N 0.993 116.696 115.700 0.005 0.000 2.596 147 S HA 0.719 5.173 4.470 -0.027 0.000 0.318 147 S C 0.327 174.919 174.600 -0.013 0.000 1.097 147 S CA -0.141 58.061 58.200 0.002 0.000 1.080 147 S CB 1.049 64.250 63.200 0.002 0.000 0.991 147 S HN 1.031 nan 8.310 nan 0.000 0.471 148 G N 2.642 111.433 108.800 -0.014 0.000 2.451 148 G HA2 -0.033 3.911 3.960 -0.027 0.000 0.208 148 G HA3 -0.033 3.911 3.960 -0.027 0.000 0.208 148 G C -0.696 174.161 174.900 -0.071 0.000 1.248 148 G CA -0.441 44.638 45.100 -0.035 0.000 0.989 148 G HN 0.808 nan 8.290 nan 0.000 0.559 149 T N -0.242 114.234 114.554 -0.130 0.000 2.956 149 T HA 0.712 5.046 4.350 -0.027 0.000 0.312 149 T C -0.973 173.510 174.700 -0.361 0.000 1.151 149 T CA 0.505 62.429 62.100 -0.294 0.000 1.024 149 T CB 1.708 70.410 68.868 -0.276 0.000 1.140 149 T HN 1.635 nan 8.240 nan 0.000 0.473 150 S N 2.137 117.499 115.700 -0.563 0.000 2.481 150 S HA 0.461 4.915 4.470 -0.027 0.000 0.262 150 S C -2.008 172.365 174.600 -0.378 0.000 1.061 150 S CA -0.585 57.392 58.200 -0.373 0.000 1.039 150 S CB 0.166 63.272 63.200 -0.158 0.000 1.170 150 S HN 0.518 nan 8.310 nan 0.000 0.437 151 Y N 4.527 124.861 120.300 0.057 0.000 2.328 151 Y HA 0.526 5.062 4.550 -0.023 0.000 0.337 151 Y C -1.610 174.334 175.900 0.073 0.000 1.008 151 Y CA -2.102 56.044 58.100 0.076 0.000 1.129 151 Y CB 0.600 39.110 38.460 0.084 0.000 1.185 151 Y HN 0.432 nan 8.280 nan 0.000 0.476 152 P HA 0.144 nan 4.420 nan 0.000 0.276 152 P C -0.407 177.015 177.300 0.203 0.000 1.244 152 P CA -0.351 62.855 63.100 0.177 0.000 0.801 152 P CB 1.785 33.574 31.700 0.149 0.000 1.006 153 D N -0.372 120.123 120.400 0.159 0.000 2.338 153 D HA 0.005 4.629 4.640 -0.027 0.000 0.208 153 D C 0.865 177.296 176.300 0.218 0.000 0.997 153 D CA 0.318 54.397 54.000 0.130 0.000 0.880 153 D CB -0.605 40.242 40.800 0.079 0.000 0.980 153 D HN 0.236 nan 8.370 nan 0.000 0.509 154 V N -1.473 118.584 119.914 0.239 0.000 2.769 154 V HA 0.501 4.604 4.120 -0.027 0.000 0.312 154 V C -0.054 176.126 176.094 0.143 0.000 1.058 154 V CA -1.572 60.881 62.300 0.256 0.000 0.952 154 V CB 1.769 33.663 31.823 0.118 0.000 1.019 154 V HN 0.027 nan 8.190 nan 0.000 0.445 155 L N 3.528 124.712 121.223 -0.066 0.000 2.499 155 L HA 0.358 4.682 4.340 -0.027 0.000 0.273 155 L C 0.241 176.865 176.870 -0.410 0.000 1.195 155 L CA 0.790 55.219 54.840 -0.684 0.000 0.882 155 L CB -0.132 41.458 42.059 -0.782 0.000 1.133 155 L HN 0.734 nan 8.230 nan 0.000 0.483 156 K N 4.062 124.202 120.400 -0.434 0.000 2.156 156 K HA 0.530 4.833 4.320 -0.027 0.000 0.250 156 K C -0.964 175.392 176.600 -0.406 0.000 0.955 156 K CA -0.429 55.662 56.287 -0.327 0.000 0.855 156 K CB 1.646 34.022 32.500 -0.206 0.000 1.101 156 K HN 0.598 nan 8.250 nan 0.000 0.434 157 c N 1.474 119.732 118.600 -0.571 0.000 2.707 157 c HA 0.700 5.254 4.570 -0.027 0.000 0.313 157 c C -1.021 172.665 174.090 -0.673 0.000 1.209 157 c CA -0.791 55.141 56.329 -0.661 0.000 1.635 157 c CB 1.416 43.400 42.510 -0.876 0.000 2.206 157 c HN 0.757 nan 8.230 nan 0.000 0.485 158 L N 2.469 123.518 121.223 -0.291 0.000 2.493 158 L HA 0.525 4.849 4.340 -0.027 0.000 0.265 158 L C -1.110 175.816 176.870 0.094 0.000 0.954 158 L CA -0.183 54.633 54.840 -0.039 0.000 0.844 158 L CB 1.275 43.344 42.059 0.017 0.000 1.302 158 L HN 0.623 nan 8.230 nan 0.000 0.405 159 K N 4.141 124.671 120.400 0.217 0.000 2.240 159 K HA 0.866 5.170 4.320 -0.027 0.000 0.271 159 K C -0.970 175.748 176.600 0.198 0.000 1.018 159 K CA -0.419 55.979 56.287 0.185 0.000 0.874 159 K CB 1.663 34.283 32.500 0.201 0.000 1.098 159 K HN 0.719 nan 8.250 nan 0.000 0.458 160 A N 4.405 127.275 122.820 0.084 0.000 2.486 160 A HA 0.621 4.924 4.320 -0.027 0.000 0.300 160 A C -2.786 174.727 177.584 -0.119 0.000 1.048 160 A CA -1.561 50.454 52.037 -0.036 0.000 0.696 160 A CB 1.550 20.529 19.000 -0.036 0.000 1.278 160 A HN 0.436 nan 8.150 nan 0.000 0.405 161 P HA 0.481 nan 4.420 nan 0.000 0.284 161 P C -0.594 176.632 177.300 -0.123 0.000 1.258 161 P CA -0.336 62.674 63.100 -0.150 0.000 0.824 161 P CB 0.988 32.592 31.700 -0.160 0.000 1.038 162 I N 2.198 122.720 120.570 -0.081 0.000 2.496 162 I HA 0.107 4.261 4.170 -0.027 0.000 0.285 162 I C 0.915 177.017 176.117 -0.025 0.000 1.080 162 I CA -0.299 60.981 61.300 -0.034 0.000 1.404 162 I CB 0.146 38.061 38.000 -0.142 0.000 1.403 162 I HN 0.145 nan 8.210 nan 0.000 0.539 163 L N 5.230 126.473 121.223 0.033 0.000 2.399 163 L HA 0.302 4.626 4.340 -0.027 0.000 0.265 163 L C 0.725 177.615 176.870 0.033 0.000 1.089 163 L CA -0.551 54.301 54.840 0.020 0.000 0.802 163 L CB 1.304 43.384 42.059 0.035 0.000 1.180 163 L HN 0.678 nan 8.230 nan 0.000 0.454 164 S N -1.070 114.641 115.700 0.019 0.000 2.579 164 S HA 0.017 4.470 4.470 -0.027 0.000 0.275 164 S C 0.533 175.159 174.600 0.043 0.000 1.345 164 S CA -0.359 57.853 58.200 0.020 0.000 1.031 164 S CB 0.910 64.117 63.200 0.012 0.000 0.892 164 S HN 0.690 nan 8.310 nan 0.000 0.529 165 D N 2.449 122.874 120.400 0.042 0.000 2.116 165 D HA -0.223 4.400 4.640 -0.027 0.000 0.193 165 D C 2.074 178.407 176.300 0.056 0.000 0.998 165 D CA 1.902 55.936 54.000 0.057 0.000 0.836 165 D CB -1.066 39.761 40.800 0.044 0.000 0.951 165 D HN 0.648 nan 8.370 nan 0.000 0.449 166 S N 0.175 115.899 115.700 0.040 0.000 2.359 166 S HA -0.204 4.250 4.470 -0.027 0.000 0.224 166 S C 2.156 176.779 174.600 0.039 0.000 1.035 166 S CA 1.336 59.558 58.200 0.036 0.000 1.018 166 S CB -0.892 62.323 63.200 0.024 0.000 0.876 166 S HN 0.228 nan 8.310 nan 0.000 0.448 167 S N 0.744 116.465 115.700 0.035 0.000 2.370 167 S HA -0.156 4.298 4.470 -0.027 0.000 0.226 167 S C 2.176 176.804 174.600 0.046 0.000 1.033 167 S CA 1.148 59.367 58.200 0.031 0.000 1.011 167 S CB -1.009 62.207 63.200 0.026 0.000 0.852 167 S HN 0.741 nan 8.310 nan 0.000 0.457 168 c N 1.973 120.619 118.600 0.076 0.000 2.432 168 c HA -0.034 4.520 4.570 -0.027 0.000 0.277 168 c C 2.496 176.676 174.090 0.150 0.000 1.249 168 c CA 0.904 57.307 56.329 0.123 0.000 1.725 168 c CB -1.078 41.509 42.510 0.129 0.000 2.028 168 c HN 0.551 nan 8.230 nan 0.000 0.477 169 K N 0.381 120.851 120.400 0.115 0.000 2.148 169 K HA -0.071 4.233 4.320 -0.027 0.000 0.204 169 K C 2.155 178.809 176.600 0.089 0.000 1.050 169 K CA 1.678 58.035 56.287 0.118 0.000 0.942 169 K CB -0.217 32.336 32.500 0.089 0.000 0.724 169 K HN 0.414 nan 8.250 nan 0.000 0.446 170 S N 0.838 116.569 115.700 0.050 0.000 2.428 170 S HA -0.060 4.394 4.470 -0.027 0.000 0.230 170 S C 2.030 176.615 174.600 -0.025 0.000 1.014 170 S CA 0.975 59.186 58.200 0.018 0.000 0.957 170 S CB -0.026 63.178 63.200 0.007 0.000 0.784 170 S HN 0.405 nan 8.310 nan 0.000 0.499 171 A N 0.161 122.947 122.820 -0.057 0.000 1.929 171 A HA 0.098 4.402 4.320 -0.027 0.000 0.216 171 A C 0.366 177.694 177.584 -0.426 0.000 1.176 171 A CA 0.844 52.726 52.037 -0.257 0.000 0.628 171 A CB -0.253 18.567 19.000 -0.300 0.000 0.816 171 A HN 0.513 nan 8.150 nan 0.000 0.444 172 Y N -0.487 119.853 120.300 0.066 0.000 2.658 172 Y HA 0.350 4.884 4.550 -0.027 0.000 0.362 172 Y C -2.713 173.252 175.900 0.108 0.000 1.017 172 Y CA -3.197 54.974 58.100 0.119 0.000 1.134 172 Y CB 0.301 38.881 38.460 0.199 0.000 1.144 172 Y HN 0.100 nan 8.280 nan 0.000 0.655 173 P HA 0.024 nan 4.420 nan 0.000 0.256 173 P C 1.016 178.388 177.300 0.121 0.000 1.173 173 P CA 1.649 64.818 63.100 0.115 0.000 0.768 173 P CB 0.463 32.205 31.700 0.069 0.000 0.758 174 G N 3.341 112.205 108.800 0.106 0.000 2.168 174 G HA2 -0.332 3.612 3.960 -0.027 0.000 0.263 174 G HA3 -0.332 3.612 3.960 -0.027 0.000 0.263 174 G C 0.764 175.720 174.900 0.093 0.000 0.977 174 G CA 0.228 45.378 45.100 0.083 0.000 0.659 174 G HN 0.574 nan 8.290 nan 0.000 0.533 175 Q N -0.891 119.003 119.800 0.156 0.000 2.280 175 Q HA 0.330 4.653 4.340 -0.027 0.000 0.228 175 Q C 0.639 176.774 176.000 0.224 0.000 0.857 175 Q CA -0.088 55.811 55.803 0.160 0.000 0.939 175 Q CB 0.929 29.796 28.738 0.214 0.000 1.114 175 Q HN 0.510 nan 8.270 nan 0.000 0.514 176 I N 2.375 123.077 120.570 0.220 0.000 2.325 176 I HA 0.148 4.302 4.170 -0.027 0.000 0.291 176 I C 0.870 177.071 176.117 0.141 0.000 1.019 176 I CA 0.040 61.461 61.300 0.202 0.000 1.302 176 I CB 0.715 38.822 38.000 0.177 0.000 1.401 176 I HN 0.034 nan 8.210 nan 0.000 0.485 177 T N 1.387 116.022 114.554 0.136 0.000 2.910 177 T HA 0.281 4.615 4.350 -0.027 0.000 0.279 177 T C 1.198 175.957 174.700 0.099 0.000 0.989 177 T CA -0.162 61.997 62.100 0.099 0.000 0.968 177 T CB 1.243 70.163 68.868 0.087 0.000 1.135 177 T HN 0.562 nan 8.240 nan 0.000 0.562 178 S N 0.118 115.862 115.700 0.072 0.000 2.507 178 S HA -0.036 4.418 4.470 -0.027 0.000 0.235 178 S C 0.999 175.646 174.600 0.079 0.000 0.988 178 S CA 0.142 58.380 58.200 0.063 0.000 0.944 178 S CB -0.601 62.616 63.200 0.028 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 0.985 119.747 118.700 0.104 0.000 2.279 179 N HA 0.386 5.110 4.740 -0.027 0.000 0.226 179 N C -0.504 175.136 175.510 0.217 0.000 1.126 179 N CA 0.236 53.381 53.050 0.158 0.000 0.846 179 N CB 0.270 38.870 38.487 0.188 0.000 1.050 179 N HN 0.525 nan 8.380 nan 0.000 0.502 180 M N 0.241 119.958 119.600 0.196 0.000 2.550 180 M HA 0.471 4.935 4.480 -0.027 0.000 0.292 180 M C -1.338 175.103 176.300 0.235 0.000 1.221 180 M CA -1.011 54.385 55.300 0.160 0.000 0.873 180 M CB 2.654 35.323 32.600 0.115 0.000 1.727 180 M HN -0.031 nan 8.290 nan 0.000 0.459 181 F N -1.043 118.952 119.950 0.074 0.000 2.613 181 F HA 0.831 5.344 4.527 -0.024 0.000 0.310 181 F C -1.521 174.330 175.800 0.085 0.000 1.085 181 F CA -1.135 56.904 58.000 0.065 0.000 0.945 181 F CB 0.908 39.942 39.000 0.056 0.000 1.298 181 F HN 0.495 nan 8.300 nan 0.000 0.455 182 c N 2.430 121.186 118.600 0.260 0.000 2.365 182 c HA 0.904 5.458 4.570 -0.027 0.000 0.351 182 c C 0.108 174.365 174.090 0.278 0.000 1.240 182 c CA -0.101 56.329 56.329 0.167 0.000 2.062 182 c CB 0.438 43.022 42.510 0.122 0.000 2.387 182 c HN 1.016 nan 8.230 nan 0.000 0.537 183 A N 2.980 125.950 122.820 0.249 0.000 2.569 183 A HA 0.646 4.950 4.320 -0.027 0.000 0.282 183 A C -1.393 176.241 177.584 0.084 0.000 1.165 183 A CA -0.353 51.758 52.037 0.123 0.000 0.747 183 A CB 0.250 19.222 19.000 -0.047 0.000 1.215 183 A HN 0.788 nan 8.150 nan 0.000 0.431 184 Y N 2.330 122.665 120.300 0.058 0.000 2.326 184 Y HA 0.340 4.873 4.550 -0.028 0.000 0.337 184 Y C 1.260 177.179 175.900 0.032 0.000 1.023 184 Y CA -0.579 57.546 58.100 0.041 0.000 1.143 184 Y CB 1.261 39.742 38.460 0.036 0.000 1.183 184 Y HN 0.615 nan 8.280 nan 0.000 0.485 185 L N 1.497 122.804 121.223 0.140 0.000 2.376 185 L HA -0.105 4.219 4.340 -0.027 0.000 0.219 185 L C 2.091 179.010 176.870 0.082 0.000 1.133 185 L CA 1.037 55.926 54.840 0.081 0.000 0.816 185 L CB -0.042 42.044 42.059 0.044 0.000 0.933 185 L HN 0.746 nan 8.230 nan 0.000 0.449 186 E N 0.984 121.253 120.200 0.116 0.000 2.358 186 E HA 0.021 4.355 4.350 -0.027 0.000 0.195 186 E C 0.657 177.294 176.600 0.062 0.000 1.010 186 E CA 0.459 56.904 56.400 0.074 0.000 0.856 186 E CB 0.226 29.966 29.700 0.066 0.000 0.795 186 E HN 0.339 nan 8.360 nan 0.000 0.504 187 G N 1.979 110.837 108.800 0.097 0.000 3.396 187 G HA2 -0.274 3.670 3.960 -0.027 0.000 0.682 187 G HA3 -0.274 3.670 3.960 -0.027 0.000 0.682 187 G C -0.881 174.044 174.900 0.042 0.000 0.924 187 G CA 0.027 45.174 45.100 0.078 0.000 0.770 187 G HN 0.319 nan 8.290 nan 0.000 0.484 188 K N 0.569 120.985 120.400 0.027 0.000 7.247 188 K HA -0.013 4.291 4.320 -0.027 0.000 0.645 188 K C -0.216 176.490 176.600 0.178 0.000 2.569 188 K CA 1.601 57.930 56.287 0.071 0.000 1.924 188 K CB -0.023 32.475 32.500 -0.002 0.000 1.930 188 K HN 1.107 nan 8.250 nan 0.000 0.292 189 D N -0.432 120.054 120.400 0.143 0.000 2.807 189 D HA 0.240 4.864 4.640 -0.027 0.000 0.279 189 D C -1.048 175.328 176.300 0.126 0.000 1.247 189 D CA 0.126 54.218 54.000 0.155 0.000 0.749 189 D CB 1.132 42.007 40.800 0.125 0.000 1.264 189 D HN 0.362 nan 8.370 nan 0.000 0.421 190 S N -0.445 115.340 115.700 0.142 0.000 2.681 190 S HA 0.781 5.235 4.470 -0.027 0.000 0.270 190 S C 0.134 174.788 174.600 0.091 0.000 1.209 190 S CA -0.487 57.786 58.200 0.121 0.000 0.988 190 S CB 1.538 64.838 63.200 0.166 0.000 1.006 190 S HN 0.732 nan 8.310 nan 0.000 0.558 191 c N -0.699 117.961 118.600 0.101 0.000 3.293 191 c HA 0.498 5.052 4.570 -0.027 0.000 0.362 191 c C -1.419 172.755 174.090 0.141 0.000 1.539 191 c CA -0.531 55.864 56.329 0.109 0.000 1.201 191 c CB 0.870 43.448 42.510 0.114 0.000 1.770 191 c HN 0.974 nan 8.230 nan 0.000 0.440 192 Q N 0.759 120.654 119.800 0.157 0.000 2.269 192 Q HA 0.406 4.730 4.340 -0.027 0.000 0.300 192 Q C 0.973 177.104 176.000 0.218 0.000 1.070 192 Q CA 2.201 58.111 55.803 0.178 0.000 0.957 192 Q CB 0.100 28.946 28.738 0.180 0.000 1.131 192 Q HN 1.555 nan 8.270 nan 0.000 0.377 193 G N 2.673 111.591 108.800 0.197 0.000 2.218 193 G HA2 -0.205 3.738 3.960 -0.027 0.000 0.216 193 G HA3 -0.205 3.738 3.960 -0.027 0.000 0.216 193 G C 0.431 175.511 174.900 0.299 0.000 0.994 193 G CA 0.105 45.348 45.100 0.238 0.000 0.637 193 G HN 0.614 nan 8.290 nan 0.000 0.505 194 D N 0.835 121.367 120.400 0.220 0.000 2.354 194 D HA 0.226 4.849 4.640 -0.027 0.000 0.209 194 D C 1.349 177.739 176.300 0.148 0.000 1.015 194 D CA 0.570 54.682 54.000 0.187 0.000 0.867 194 D CB 0.220 41.107 40.800 0.146 0.000 0.933 194 D HN 0.307 nan 8.370 nan 0.000 0.520 195 S N -0.473 115.315 115.700 0.146 0.000 2.573 195 S HA 0.243 4.697 4.470 -0.027 0.000 0.297 195 S C 1.542 176.159 174.600 0.029 0.000 1.280 195 S CA 1.037 59.317 58.200 0.133 0.000 1.061 195 S CB 0.644 64.008 63.200 0.274 0.000 0.812 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.437 111.240 108.800 0.005 0.000 2.234 196 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.260 196 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.260 196 G C 0.444 175.371 174.900 0.045 0.000 0.987 196 G CA 0.080 45.166 45.100 -0.024 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.532 197 G N 0.768 109.619 108.800 0.085 0.000 2.634 197 G HA2 0.595 4.539 3.960 -0.027 0.000 0.255 197 G HA3 0.595 4.539 3.960 -0.027 0.000 0.255 197 G C -1.772 173.203 174.900 0.126 0.000 1.205 197 G CA -0.252 44.913 45.100 0.108 0.000 0.884 197 G HN 0.348 nan 8.290 nan 0.000 0.549 198 P HA 0.296 nan 4.420 nan 0.000 0.278 198 P C -0.818 176.541 177.300 0.099 0.000 1.238 198 P CA -0.348 62.836 63.100 0.140 0.000 0.794 198 P CB 1.831 33.679 31.700 0.246 0.000 0.955 199 V N 3.576 123.526 119.914 0.062 0.000 2.357 199 V HA 0.173 4.277 4.120 -0.027 0.000 0.281 199 V C 0.172 176.275 176.094 0.015 0.000 1.015 199 V CA -0.641 61.657 62.300 -0.003 0.000 0.827 199 V CB 1.781 33.559 31.823 -0.076 0.000 1.018 199 V HN 0.273 nan 8.190 nan 0.000 0.432 200 V N 4.007 123.927 119.914 0.010 0.000 2.398 200 V HA 0.497 4.600 4.120 -0.027 0.000 0.286 200 V C -0.160 175.923 176.094 -0.019 0.000 1.026 200 V CA -0.288 61.998 62.300 -0.024 0.000 0.868 200 V CB 1.644 33.447 31.823 -0.034 0.000 0.982 200 V HN 0.965 nan 8.190 nan 0.000 0.443 201 c N 2.736 121.311 118.600 -0.041 0.000 2.431 201 c HA 0.546 5.100 4.570 -0.027 0.000 0.321 201 c C 0.749 174.813 174.090 -0.043 0.000 1.202 201 c CA -0.858 55.445 56.329 -0.043 0.000 1.398 201 c CB 0.550 43.016 42.510 -0.072 0.000 2.047 201 c HN 1.032 nan 8.230 nan 0.000 0.465 202 S N 0.989 116.672 115.700 -0.029 0.000 3.682 202 S HA -0.116 4.338 4.470 -0.027 0.000 0.354 202 S C 1.168 175.751 174.600 -0.028 0.000 1.034 202 S CA 1.460 59.645 58.200 -0.025 0.000 1.084 202 S CB -1.665 61.515 63.200 -0.033 0.000 0.903 202 S HN 2.595 nan 8.310 nan 0.000 0.470 203 G N -0.661 108.123 108.800 -0.027 0.000 2.168 203 G HA2 -0.344 3.599 3.960 -0.027 0.000 0.257 203 G HA3 -0.344 3.599 3.960 -0.027 0.000 0.257 203 G C 0.018 174.871 174.900 -0.078 0.000 0.997 203 G CA 1.009 46.085 45.100 -0.041 0.000 0.708 203 G HN 0.622 nan 8.290 nan 0.000 0.520 210 Q N 2.140 121.958 119.800 0.029 0.000 2.391 210 Q HA 0.506 4.829 4.340 -0.027 0.000 0.211 210 Q C 0.637 176.798 176.000 0.268 0.000 0.908 210 Q CA 0.874 56.717 55.803 0.067 0.000 0.920 210 Q CB 1.671 30.376 28.738 -0.056 0.000 1.056 210 Q HN 0.763 nan 8.270 nan 0.000 0.523 211 G N -0.010 108.957 108.800 0.277 0.000 2.725 211 G HA2 0.696 4.640 3.960 -0.027 0.000 0.288 211 G HA3 0.696 4.640 3.960 -0.027 0.000 0.288 211 G C -1.385 173.627 174.900 0.187 0.000 1.399 211 G CA -0.561 44.739 45.100 0.333 0.000 0.859 211 G HN 0.022 nan 8.290 nan 0.000 0.479 212 I N 0.613 121.293 120.570 0.183 0.000 2.534 212 I HA 0.234 4.388 4.170 -0.027 0.000 0.288 212 I C -0.141 176.099 176.117 0.206 0.000 1.077 212 I CA -1.007 60.386 61.300 0.156 0.000 1.051 212 I CB 2.403 40.451 38.000 0.081 0.000 1.234 212 I HN 0.163 nan 8.210 nan 0.000 0.425 213 V N 5.041 125.094 119.914 0.231 0.000 2.509 213 V HA -0.023 4.081 4.120 -0.027 0.000 0.297 213 V C 0.828 176.931 176.094 0.016 0.000 1.014 213 V CA 0.806 63.174 62.300 0.113 0.000 1.127 213 V CB 0.825 32.737 31.823 0.150 0.000 0.925 213 V HN 0.974 nan 8.190 nan 0.000 0.480 214 S N 4.929 120.539 115.700 -0.150 0.000 3.334 214 S HA 0.359 4.813 4.470 -0.027 0.000 0.224 214 S C -0.010 174.679 174.600 0.149 0.000 0.959 214 S CA 0.025 58.287 58.200 0.102 0.000 0.815 214 S CB 0.529 63.802 63.200 0.121 0.000 0.861 214 S HN 0.881 nan 8.310 nan 0.000 0.596 215 W N 0.039 121.180 121.300 -0.265 0.000 2.961 215 W HA 0.658 5.301 4.660 -0.028 0.000 0.368 215 W C -0.453 175.894 176.519 -0.287 0.000 1.213 215 W CA -0.463 56.733 57.345 -0.249 0.000 1.173 215 W CB 0.345 29.662 29.460 -0.239 0.000 1.487 215 W HN 0.599 nan 8.180 nan 0.000 0.585 216 G N 0.135 109.010 108.800 0.125 0.000 2.356 216 G HA2 0.415 4.359 3.960 -0.027 0.000 0.294 216 G HA3 0.415 4.359 3.960 -0.027 0.000 0.294 216 G C -2.094 172.963 174.900 0.263 0.000 1.423 216 G CA -0.322 44.755 45.100 -0.037 0.000 0.806 216 G HN 0.629 nan 8.290 nan 0.000 0.527 220 c N 0.985 119.631 118.600 0.076 0.000 3.206 220 c HA 0.778 5.332 4.570 -0.027 0.000 0.206 220 c C -0.475 173.655 174.090 0.067 0.000 1.836 220 c CA -0.591 55.782 56.329 0.072 0.000 1.382 220 c CB -0.925 41.627 42.510 0.071 0.000 2.405 220 c HN 0.590 nan 8.230 nan 0.000 0.516 221 Q N 0.365 120.201 119.800 0.060 0.000 2.852 221 Q HA 0.135 4.459 4.340 -0.027 0.000 0.250 221 Q C -1.013 175.008 176.000 0.035 0.000 0.988 221 Q CA -0.407 55.422 55.803 0.043 0.000 0.905 221 Q CB 0.894 29.657 28.738 0.043 0.000 1.896 221 Q HN 0.571 nan 8.270 nan 0.000 0.464 222 K N 1.296 121.710 120.400 0.023 0.000 2.484 222 K HA 0.008 4.312 4.320 -0.027 0.000 0.280 222 K C -0.131 176.465 176.600 -0.006 0.000 1.013 222 K CA 0.972 57.268 56.287 0.016 0.000 1.029 222 K CB -0.000 32.506 32.500 0.010 0.000 0.902 222 K HN 0.674 nan 8.250 nan 0.000 0.481 223 N N 1.872 120.567 118.700 -0.009 0.000 2.708 223 N HA -0.169 4.555 4.740 -0.027 0.000 0.251 223 N C -1.259 174.175 175.510 -0.127 0.000 1.123 223 N CA 0.910 53.928 53.050 -0.053 0.000 0.739 223 N CB -0.286 38.164 38.487 -0.062 0.000 1.113 223 N HN 0.500 nan 8.380 nan 0.000 0.561 224 K N -0.310 120.047 120.400 -0.071 0.000 2.920 224 K HA 0.259 4.563 4.320 -0.027 0.000 0.175 224 K C -2.577 174.076 176.600 0.088 0.000 1.099 224 K CA -1.186 55.053 56.287 -0.081 0.000 0.939 224 K CB 1.380 33.873 32.500 -0.012 0.000 1.148 224 K HN 0.148 nan 8.250 nan 0.000 0.613 225 P HA 0.084 nan 4.420 nan 0.000 0.274 225 P C 0.434 177.780 177.300 0.076 0.000 1.256 225 P CA -0.145 63.026 63.100 0.119 0.000 0.795 225 P CB 0.875 32.637 31.700 0.103 0.000 1.038 226 G N -0.229 108.578 108.800 0.012 0.000 2.527 226 G HA2 0.407 4.350 3.960 -0.027 0.000 0.248 226 G HA3 0.407 4.350 3.960 -0.027 0.000 0.248 226 G C -0.640 173.941 174.900 -0.532 0.000 1.231 226 G CA -0.369 44.564 45.100 -0.279 0.000 0.838 226 G HN 0.352 nan 8.290 nan 0.000 0.570 227 V N 1.610 120.882 119.914 -1.070 0.000 2.495 227 V HA 0.482 4.585 4.120 -0.027 0.000 0.298 227 V C -0.968 174.398 176.094 -1.213 0.000 1.031 227 V CA -0.588 61.035 62.300 -1.129 0.000 0.871 227 V CB 0.967 31.678 31.823 -1.854 0.000 0.988 227 V HN 0.654 nan 8.190 nan 0.000 0.432 228 Y N 0.715 120.602 120.300 -0.687 0.000 2.536 228 Y HA 0.508 5.043 4.550 -0.025 0.000 0.347 228 Y C 0.754 176.372 175.900 -0.470 0.000 1.000 228 Y CA -0.963 56.758 58.100 -0.632 0.000 1.051 228 Y CB 1.851 39.723 38.460 -0.980 0.000 1.259 228 Y HN 0.507 nan 8.280 nan 0.000 0.468 229 T N 2.296 116.819 114.554 -0.051 0.000 2.834 229 T HA 0.083 4.417 4.350 -0.027 0.000 0.298 229 T C -0.020 174.825 174.700 0.242 0.000 0.966 229 T CA -0.587 61.564 62.100 0.085 0.000 1.141 229 T CB 0.179 69.073 68.868 0.045 0.000 0.905 229 T HN 0.363 nan 8.240 nan 0.000 0.535 230 K N 3.883 124.519 120.400 0.394 0.000 2.167 230 K HA 0.170 4.474 4.320 -0.027 0.000 0.275 230 K C 1.068 177.930 176.600 0.438 0.000 1.103 230 K CA -0.303 56.295 56.287 0.519 0.000 0.963 230 K CB -0.080 32.663 32.500 0.406 0.000 1.243 230 K HN 0.396 nan 8.250 nan 0.000 0.407 231 V N 3.206 123.351 119.914 0.384 0.000 2.469 231 V HA -0.353 3.751 4.120 -0.027 0.000 0.251 231 V C 2.309 178.570 176.094 0.278 0.000 1.064 231 V CA 1.901 64.409 62.300 0.346 0.000 1.066 231 V CB -0.985 30.970 31.823 0.221 0.000 0.667 231 V HN 0.982 nan 8.190 nan 0.000 0.461 232 c N 0.333 119.028 118.600 0.159 0.000 2.419 232 c HA -0.077 4.477 4.570 -0.027 0.000 0.283 232 c C 2.215 176.320 174.090 0.026 0.000 1.373 232 c CA 0.638 57.010 56.329 0.071 0.000 1.781 232 c CB -1.644 40.874 42.510 0.013 0.000 1.886 232 c HN 0.573 nan 8.230 nan 0.000 0.520 233 N N 0.011 118.691 118.700 -0.034 0.000 2.515 233 N HA 0.059 4.782 4.740 -0.027 0.000 0.185 233 N C 0.617 175.858 175.510 -0.448 0.000 1.109 233 N CA 0.900 53.783 53.050 -0.279 0.000 0.903 233 N CB -0.350 37.857 38.487 -0.466 0.000 0.969 233 N HN 0.779 nan 8.380 nan 0.000 0.450 234 Y N -1.298 119.066 120.300 0.106 0.000 2.557 234 Y HA 0.261 4.796 4.550 -0.025 0.000 0.247 234 Y C 1.780 177.815 175.900 0.226 0.000 1.164 234 Y CA -0.304 57.916 58.100 0.200 0.000 1.218 234 Y CB 0.194 38.795 38.460 0.235 0.000 1.210 234 Y HN -0.216 nan 8.280 nan 0.000 0.529 235 V N 0.169 120.216 119.914 0.223 0.000 2.282 235 V HA -0.360 3.743 4.120 -0.027 0.000 0.249 235 V C 2.365 178.526 176.094 0.113 0.000 1.057 235 V CA 2.620 65.006 62.300 0.142 0.000 1.032 235 V CB -0.977 30.889 31.823 0.073 0.000 0.645 235 V HN 0.600 nan 8.190 nan 0.000 0.447 236 S N -1.143 114.626 115.700 0.116 0.000 2.383 236 S HA -0.278 4.176 4.470 -0.027 0.000 0.227 236 S C 1.677 176.348 174.600 0.119 0.000 1.026 236 S CA 1.451 59.703 58.200 0.086 0.000 0.981 236 S CB -0.865 62.380 63.200 0.075 0.000 0.818 236 S HN 0.726 nan 8.310 nan 0.000 0.472 237 W N 2.427 123.770 121.300 0.071 0.000 2.355 237 W HA 0.046 4.689 4.660 -0.029 0.000 0.309 237 W C 1.767 178.308 176.519 0.038 0.000 1.206 237 W CA 1.093 58.493 57.345 0.092 0.000 1.284 237 W CB -0.490 29.112 29.460 0.237 0.000 1.145 237 W HN 0.255 nan 8.180 nan 0.000 0.502 238 I N 0.830 121.348 120.570 -0.087 0.000 2.142 238 I HA -0.358 3.796 4.170 -0.027 0.000 0.240 238 I C 2.437 178.306 176.117 -0.413 0.000 1.078 238 I CA 1.845 62.930 61.300 -0.359 0.000 1.343 238 I CB -0.710 37.252 38.000 -0.064 0.000 1.046 238 I HN -0.081 nan 8.210 nan 0.000 0.405 239 K N 0.209 120.471 120.400 -0.230 0.000 2.103 239 K HA -0.265 4.039 4.320 -0.027 0.000 0.207 239 K C 2.180 178.623 176.600 -0.262 0.000 1.048 239 K CA 1.429 57.584 56.287 -0.219 0.000 0.930 239 K CB -0.223 32.209 32.500 -0.113 0.000 0.716 239 K HN 0.397 nan 8.250 nan 0.000 0.444 240 Q N 0.446 120.093 119.800 -0.254 0.000 2.046 240 Q HA -0.138 4.186 4.340 -0.027 0.000 0.200 240 Q C 1.774 177.573 176.000 -0.336 0.000 0.975 240 Q CA 1.865 57.529 55.803 -0.231 0.000 0.836 240 Q CB 0.015 28.661 28.738 -0.153 0.000 0.896 240 Q HN 0.249 nan 8.270 nan 0.000 0.428 241 T N 1.807 116.035 114.554 -0.543 0.000 2.652 241 T HA -0.150 4.184 4.350 -0.027 0.000 0.267 241 T C 1.915 176.214 174.700 -0.668 0.000 1.039 241 T CA 1.561 63.295 62.100 -0.610 0.000 1.153 241 T CB -0.298 68.000 68.868 -0.949 0.000 0.863 241 T HN 0.282 nan 8.240 nan 0.000 0.428 242 I N 1.336 121.359 120.570 -0.912 0.000 2.194 242 I HA -0.214 3.939 4.170 -0.027 0.000 0.246 242 I C 2.696 178.470 176.117 -0.573 0.000 1.093 242 I CA 1.305 61.851 61.300 -1.258 0.000 1.355 242 I CB -0.380 36.988 38.000 -1.054 0.000 1.046 242 I HN 0.210 nan 8.210 nan 0.000 0.413 243 A N -0.892 121.717 122.820 -0.352 0.000 2.208 243 A HA 0.029 4.333 4.320 -0.027 0.000 0.209 243 A C 2.012 179.538 177.584 -0.096 0.000 1.161 243 A CA 0.860 52.799 52.037 -0.164 0.000 0.782 243 A CB -0.152 18.767 19.000 -0.136 0.000 0.816 243 A HN 0.352 nan 8.150 nan 0.000 0.477 244 S N 0.044 115.675 115.700 -0.116 0.000 2.629 244 S HA 0.223 4.677 4.470 -0.027 0.000 0.236 244 S C 0.293 174.904 174.600 0.018 0.000 1.010 244 S CA -0.572 57.600 58.200 -0.047 0.000 0.981 244 S CB 0.065 63.225 63.200 -0.066 0.000 0.919 244 S HN 0.585 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.752 118.700 0.086 0.000 1.763 245 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 245 N CA 0.000 53.177 53.050 0.211 0.000 0.885 245 N CB 0.000 38.681 38.487 0.324 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667