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 1k1p_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.090 176.117 -0.045 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.946 38.000 -0.089 0.000 1.214 17 V N 3.949 123.852 119.914 -0.018 0.000 2.427 17 V HA 0.696 4.816 4.120 0.001 0.000 0.286 17 V C 1.122 177.212 176.094 -0.006 0.000 1.034 17 V CA 0.392 62.681 62.300 -0.017 0.000 0.893 17 V CB 1.380 33.199 31.823 -0.006 0.000 0.982 17 V HN 1.134 nan 8.190 nan 0.000 0.452 18 G N 3.516 112.308 108.800 -0.013 0.000 2.198 18 G HA2 -0.142 3.819 3.960 0.001 0.000 0.260 18 G HA3 -0.142 3.819 3.960 0.001 0.000 0.260 18 G C 0.448 175.355 174.900 0.012 0.000 1.025 18 G CA 0.296 45.391 45.100 -0.009 0.000 0.769 18 G HN 1.308 nan 8.290 nan 0.000 0.507 19 G N -0.848 107.954 108.800 0.004 0.000 2.702 19 G HA2 0.896 4.857 3.960 0.001 0.000 0.254 19 G HA3 0.896 4.857 3.960 0.001 0.000 0.254 19 G C -0.400 174.540 174.900 0.067 0.000 1.380 19 G CA -0.490 44.614 45.100 0.006 0.000 1.042 19 G HN 1.287 nan 8.290 nan 0.000 0.557 20 Y N -2.978 117.302 120.300 -0.033 0.000 2.581 20 Y HA 0.681 5.231 4.550 0.001 0.000 0.345 20 Y C -0.148 175.725 175.900 -0.046 0.000 1.036 20 Y CA -1.347 56.733 58.100 -0.034 0.000 1.042 20 Y CB 0.722 39.166 38.460 -0.027 0.000 1.289 20 Y HN 0.413 nan 8.280 nan 0.000 0.471 21 T N 1.852 116.456 114.554 0.082 0.000 2.817 21 T HA 0.064 4.414 4.350 0.001 0.000 0.295 21 T C 0.870 175.599 174.700 0.047 0.000 0.958 21 T CA -0.253 61.844 62.100 -0.005 0.000 1.157 21 T CB 0.261 69.150 68.868 0.036 0.000 0.898 21 T HN 0.930 nan 8.240 nan 0.000 0.536 22 c N 2.681 121.208 118.600 -0.121 0.000 2.413 22 c HA 0.324 4.895 4.570 0.001 0.000 0.276 22 c C 1.702 175.817 174.090 0.041 0.000 1.236 22 c CA 0.510 56.804 56.329 -0.058 0.000 1.735 22 c CB -1.648 40.755 42.510 -0.178 0.000 2.031 22 c HN 1.251 nan 8.230 nan 0.000 0.474 23 G N -0.904 107.897 108.800 0.002 0.000 2.885 23 G HA2 0.439 4.399 3.960 0.001 0.000 0.685 23 G HA3 0.439 4.399 3.960 0.001 0.000 0.685 23 G C -0.460 174.441 174.900 0.001 0.000 1.216 23 G CA -0.465 44.646 45.100 0.020 0.000 0.790 23 G HN 1.139 nan 8.290 nan 0.000 0.631 24 A N 2.342 125.172 122.820 0.015 0.000 2.572 24 A HA 0.402 4.723 4.320 0.001 0.000 0.256 24 A C 1.526 179.116 177.584 0.010 0.000 1.041 24 A CA 1.283 53.333 52.037 0.021 0.000 0.790 24 A CB -0.351 18.667 19.000 0.030 0.000 0.947 24 A HN 2.039 nan 8.150 nan 0.000 0.518 25 N N 1.169 119.871 118.700 0.003 0.000 2.714 25 N HA -0.206 4.534 4.740 0.001 0.000 0.250 25 N C 0.886 176.375 175.510 -0.034 0.000 1.117 25 N CA 1.562 54.605 53.050 -0.012 0.000 0.719 25 N CB -1.889 36.603 38.487 0.008 0.000 1.081 25 N HN 1.087 nan 8.380 nan 0.000 0.557 26 T N -3.965 110.560 114.554 -0.048 0.000 3.088 26 T HA 0.178 4.529 4.350 0.001 0.000 0.259 26 T C 0.898 175.541 174.700 -0.094 0.000 1.122 26 T CA 0.518 62.594 62.100 -0.041 0.000 1.095 26 T CB 0.395 69.256 68.868 -0.011 0.000 0.930 26 T HN 0.056 nan 8.240 nan 0.000 0.508 27 V N 3.765 123.560 119.914 -0.199 0.000 2.271 27 V HA 0.283 4.404 4.120 0.001 0.000 0.259 27 V C -1.465 174.336 176.094 -0.489 0.000 1.030 27 V CA -1.703 60.326 62.300 -0.451 0.000 0.957 27 V CB 1.032 32.557 31.823 -0.498 0.000 1.186 27 V HN 0.195 nan 8.190 nan 0.000 0.471 28 P HA -0.185 nan 4.420 nan 0.000 0.221 28 P C 1.126 178.386 177.300 -0.066 0.000 1.145 28 P CA 1.487 64.521 63.100 -0.109 0.000 0.795 28 P CB 0.078 31.783 31.700 0.009 0.000 0.775 29 Y N -1.091 119.235 120.300 0.043 0.000 2.511 29 Y HA 0.329 4.880 4.550 0.001 0.000 0.279 29 Y C 1.273 177.212 175.900 0.065 0.000 1.157 29 Y CA -1.008 57.123 58.100 0.052 0.000 1.300 29 Y CB -1.425 37.062 38.460 0.044 0.000 1.052 29 Y HN -0.112 nan 8.280 nan 0.000 0.529 30 Q N 2.680 122.371 119.800 -0.180 0.000 2.313 30 Q HA 0.408 4.748 4.340 0.001 0.000 0.266 30 Q C -0.479 175.607 176.000 0.144 0.000 0.989 30 Q CA -0.358 55.432 55.803 -0.021 0.000 0.890 30 Q CB 1.279 29.900 28.738 -0.195 0.000 1.200 30 Q HN 0.353 nan 8.270 nan 0.000 0.396 31 V N 0.867 120.909 119.914 0.213 0.000 3.001 31 V HA 0.839 4.960 4.120 0.001 0.000 0.314 31 V C -0.894 175.367 176.094 0.278 0.000 1.099 31 V CA -0.646 61.782 62.300 0.214 0.000 0.989 31 V CB 2.161 34.059 31.823 0.125 0.000 1.040 31 V HN 0.737 nan 8.190 nan 0.000 0.434 32 S N 3.492 119.268 115.700 0.127 0.000 2.478 32 S HA 0.679 5.150 4.470 0.001 0.000 0.312 32 S C -0.683 173.827 174.600 -0.150 0.000 1.094 32 S CA -0.728 57.481 58.200 0.016 0.000 1.081 32 S CB 0.545 63.548 63.200 -0.329 0.000 1.007 32 S HN 0.805 nan 8.310 nan 0.000 0.475 33 L N 5.571 126.587 121.223 -0.345 0.000 2.281 33 L HA 0.478 4.818 4.340 0.001 0.000 0.285 33 L C 0.736 177.199 176.870 -0.678 0.000 1.074 33 L CA -0.533 53.960 54.840 -0.578 0.000 0.817 33 L CB 0.688 42.180 42.059 -0.944 0.000 1.168 33 L HN 0.670 nan 8.230 nan 0.000 0.434 38 G N 0.541 109.101 108.800 -0.399 0.000 2.195 38 G HA2 -0.079 3.881 3.960 0.001 0.000 0.224 38 G HA3 -0.079 3.881 3.960 0.001 0.000 0.224 38 G C -0.194 174.686 174.900 -0.033 0.000 0.990 38 G CA 0.643 45.637 45.100 -0.177 0.000 0.639 38 G HN 1.930 nan 8.290 nan 0.000 0.514 39 Y N -2.649 117.632 120.300 -0.031 0.000 2.732 39 Y HA 0.680 5.231 4.550 0.001 0.000 0.342 39 Y C -0.449 175.470 175.900 0.032 0.000 1.203 39 Y CA -1.349 56.738 58.100 -0.022 0.000 1.092 39 Y CB 0.084 38.530 38.460 -0.024 0.000 1.345 39 Y HN 0.440 nan 8.280 nan 0.000 0.458 40 H N 2.051 121.157 119.070 0.061 0.000 2.803 40 H HA 0.362 4.918 4.556 0.001 0.000 0.330 40 H C -0.113 175.331 175.328 0.193 0.000 1.057 40 H CA 0.224 56.243 56.048 -0.048 0.000 1.458 40 H CB 0.635 30.299 29.762 -0.163 0.000 1.470 40 H HN 0.667 nan 8.280 nan 0.000 0.560 41 F N 0.938 120.526 119.950 -0.603 0.000 2.880 41 F HA 0.452 4.979 4.527 0.001 0.000 0.346 41 F C -0.671 174.905 175.800 -0.373 0.000 1.054 41 F CA -0.699 57.112 58.000 -0.315 0.000 1.151 41 F CB 0.018 38.975 39.000 -0.072 0.000 1.066 41 F HN 0.497 nan 8.300 nan 0.000 0.566 42 c N 0.471 118.405 118.600 -1.110 0.000 3.292 42 c HA 0.724 5.295 4.570 0.001 0.000 0.338 42 c C 0.600 174.508 174.090 -0.304 0.000 1.323 42 c CA -0.554 55.457 56.329 -0.531 0.000 1.232 42 c CB 1.129 43.375 42.510 -0.440 0.000 1.517 42 c HN 0.720 nan 8.230 nan 0.000 0.470 43 G N -0.065 108.760 108.800 0.041 0.000 2.613 43 G HA2 0.852 4.812 3.960 0.001 0.000 0.303 43 G HA3 0.852 4.812 3.960 0.001 0.000 0.303 43 G C -0.229 174.716 174.900 0.075 0.000 1.312 43 G CA 0.161 45.379 45.100 0.197 0.000 1.036 43 G HN 1.560 nan 8.290 nan 0.000 0.513 44 G N -2.015 106.861 108.800 0.126 0.000 2.451 44 G HA2 0.510 4.471 3.960 0.001 0.000 0.292 44 G HA3 0.510 4.471 3.960 0.001 0.000 0.292 44 G C -1.406 173.585 174.900 0.151 0.000 1.427 44 G CA -0.287 44.875 45.100 0.103 0.000 0.792 44 G HN 0.901 nan 8.290 nan 0.000 0.498 45 S N -0.662 115.130 115.700 0.153 0.000 2.532 45 S HA 0.555 5.026 4.470 0.001 0.000 0.299 45 S C -0.790 173.912 174.600 0.170 0.000 1.105 45 S CA -0.508 57.810 58.200 0.197 0.000 1.018 45 S CB 1.744 65.051 63.200 0.179 0.000 1.021 45 S HN 0.762 nan 8.310 nan 0.000 0.483 46 L N 4.751 126.088 121.223 0.190 0.000 2.313 46 L HA 0.445 4.785 4.340 0.001 0.000 0.282 46 L C 0.677 177.631 176.870 0.141 0.000 1.092 46 L CA 0.162 55.098 54.840 0.160 0.000 0.831 46 L CB 0.192 42.343 42.059 0.155 0.000 1.159 46 L HN 0.823 nan 8.230 nan 0.000 0.442 47 I N 1.851 122.501 120.570 0.134 0.000 3.854 47 I HA 0.311 4.482 4.170 0.001 0.000 0.312 47 I C 0.287 176.461 176.117 0.094 0.000 1.273 47 I CA -0.082 61.274 61.300 0.094 0.000 1.298 47 I CB -0.268 37.773 38.000 0.069 0.000 1.071 47 I HN 0.714 nan 8.210 nan 0.000 0.428 48 N N 0.303 119.083 118.700 0.134 0.000 3.261 48 N HA 0.008 4.749 4.740 0.001 0.000 0.248 48 N C 0.196 175.783 175.510 0.129 0.000 1.498 48 N CA 0.112 53.237 53.050 0.125 0.000 0.884 48 N CB 0.876 39.441 38.487 0.130 0.000 1.428 48 N HN -0.041 nan 8.380 nan 0.000 0.517 49 S N -0.817 114.942 115.700 0.100 0.000 2.469 49 S HA -0.174 4.297 4.470 0.001 0.000 0.238 49 S C 0.962 175.588 174.600 0.042 0.000 0.998 49 S CA 1.166 59.407 58.200 0.067 0.000 0.957 49 S CB -0.423 62.805 63.200 0.048 0.000 0.764 49 S HN 0.632 nan 8.310 nan 0.000 0.514 50 Q N -1.282 118.554 119.800 0.061 0.000 2.189 50 Q HA 0.296 4.636 4.340 0.001 0.000 0.223 50 Q C -1.081 174.766 176.000 -0.255 0.000 0.828 50 Q CA -0.220 55.519 55.803 -0.106 0.000 0.967 50 Q CB 0.594 29.237 28.738 -0.158 0.000 1.139 50 Q HN 0.629 nan 8.270 nan 0.000 0.497 51 W N 0.270 121.574 121.300 0.007 0.000 2.915 51 W HA 0.572 5.232 4.660 0.000 0.000 0.337 51 W C -0.894 175.636 176.519 0.018 0.000 1.102 51 W CA -0.683 56.664 57.345 0.003 0.000 1.224 51 W CB 1.514 30.963 29.460 -0.017 0.000 1.416 51 W HN -0.361 nan 8.180 nan 0.000 0.503 52 V N 3.312 123.401 119.914 0.291 0.000 2.604 52 V HA 0.551 4.672 4.120 0.001 0.000 0.305 52 V C -0.643 175.569 176.094 0.197 0.000 1.043 52 V CA -1.089 61.326 62.300 0.192 0.000 0.888 52 V CB 1.860 33.754 31.823 0.118 0.000 0.995 52 V HN 0.296 nan 8.190 nan 0.000 0.429 53 V N 3.512 123.517 119.914 0.152 0.000 2.483 53 V HA 0.763 4.883 4.120 0.001 0.000 0.295 53 V C 0.157 176.313 176.094 0.103 0.000 1.035 53 V CA 0.100 62.479 62.300 0.132 0.000 0.896 53 V CB 1.698 33.590 31.823 0.114 0.000 0.986 53 V HN 0.956 nan 8.190 nan 0.000 0.447 54 S N 2.515 118.265 115.700 0.082 0.000 2.903 54 S HA 0.888 5.358 4.470 0.001 0.000 0.314 54 S C -0.698 173.897 174.600 -0.008 0.000 1.177 54 S CA 0.088 58.309 58.200 0.035 0.000 0.859 54 S CB 1.752 64.959 63.200 0.011 0.000 1.265 54 S HN 1.121 nan 8.310 nan 0.000 0.584 55 A N 0.560 123.331 122.820 -0.082 0.000 2.306 55 A HA 0.769 5.089 4.320 0.001 0.000 0.314 55 A C 1.164 178.607 177.584 -0.235 0.000 1.164 55 A CA 0.117 52.058 52.037 -0.160 0.000 0.822 55 A CB 0.537 19.406 19.000 -0.219 0.000 1.130 55 A HN 1.341 nan 8.150 nan 0.000 0.496 56 A N 1.120 123.756 122.820 -0.307 0.000 1.948 56 A HA -0.206 4.115 4.320 0.001 0.000 0.220 56 A C 1.762 179.116 177.584 -0.383 0.000 1.177 56 A CA 1.943 53.673 52.037 -0.512 0.000 0.636 56 A CB -1.119 17.154 19.000 -1.213 0.000 0.815 56 A HN 1.122 nan 8.150 nan 0.000 0.449 57 H N -2.240 116.720 119.070 -0.183 0.000 2.567 57 H HA -0.007 4.549 4.556 0.001 0.000 0.276 57 H C 1.355 176.748 175.328 0.109 0.000 1.016 57 H CA 1.185 57.269 56.048 0.060 0.000 1.186 57 H CB -0.551 29.305 29.762 0.156 0.000 1.351 57 H HN 0.416 nan 8.280 nan 0.000 0.605 58 c N 0.667 119.151 118.600 -0.193 0.000 2.696 58 c HA 0.082 4.653 4.570 0.001 0.000 0.264 58 c C 0.961 175.144 174.090 0.155 0.000 1.288 58 c CA -0.644 55.694 56.329 0.014 0.000 1.717 58 c CB -1.818 40.652 42.510 -0.066 0.000 1.893 58 c HN 0.623 nan 8.230 nan 0.000 0.577 59 Y N 3.244 123.546 120.300 0.004 0.000 2.895 59 Y HA 0.141 4.692 4.550 0.001 0.000 0.334 59 Y C 0.333 176.238 175.900 0.008 0.000 1.261 59 Y CA 1.220 59.330 58.100 0.017 0.000 1.560 59 Y CB 0.073 38.522 38.460 -0.018 0.000 1.253 59 Y HN 0.313 nan 8.280 nan 0.000 0.582 60 K N 3.797 123.616 120.400 -0.968 0.000 2.597 60 K HA 0.387 4.707 4.320 0.001 0.000 0.282 60 K C -1.654 174.522 176.600 -0.707 0.000 0.975 60 K CA -0.795 54.973 56.287 -0.866 0.000 0.867 60 K CB 1.913 34.038 32.500 -0.624 0.000 1.465 60 K HN 0.560 nan 8.250 nan 0.000 0.417 61 S N 0.119 115.526 115.700 -0.488 0.000 2.541 61 S HA 0.609 5.079 4.470 0.001 0.000 0.283 61 S C -0.049 174.435 174.600 -0.194 0.000 1.196 61 S CA 0.838 58.891 58.200 -0.245 0.000 1.062 61 S CB 1.025 64.136 63.200 -0.148 0.000 1.009 61 S HN 0.997 nan 8.310 nan 0.000 0.502 62 G N 3.636 112.364 108.800 -0.120 0.000 2.341 62 G HA2 -0.171 3.789 3.960 0.001 0.000 0.278 62 G HA3 -0.171 3.789 3.960 0.001 0.000 0.278 62 G C -0.307 174.531 174.900 -0.104 0.000 1.111 62 G CA -0.027 45.008 45.100 -0.107 0.000 0.982 62 G HN 0.688 nan 8.290 nan 0.000 0.502 63 I N -0.018 120.517 120.570 -0.058 0.000 2.392 63 I HA 0.431 4.601 4.170 0.001 0.000 0.295 63 I C 0.474 176.571 176.117 -0.032 0.000 0.985 63 I CA -0.601 60.698 61.300 -0.002 0.000 1.221 63 I CB 1.853 39.892 38.000 0.065 0.000 1.366 63 I HN 0.311 nan 8.210 nan 0.000 0.467 64 Q N 5.342 125.109 119.800 -0.055 0.000 2.316 64 Q HA 0.500 4.840 4.340 0.001 0.000 0.264 64 Q C -1.605 174.335 176.000 -0.100 0.000 0.987 64 Q CA -0.710 55.043 55.803 -0.083 0.000 0.852 64 Q CB 2.305 30.965 28.738 -0.131 0.000 1.287 64 Q HN 0.498 nan 8.270 nan 0.000 0.448 65 V N 4.908 124.785 119.914 -0.062 0.000 2.407 65 V HA 0.420 4.540 4.120 0.001 0.000 0.278 65 V C -0.164 175.923 176.094 -0.012 0.000 1.037 65 V CA -0.405 61.867 62.300 -0.046 0.000 0.900 65 V CB 1.214 33.030 31.823 -0.011 0.000 0.983 65 V HN 0.720 nan 8.190 nan 0.000 0.459 66 R N 5.510 125.988 120.500 -0.036 0.000 2.310 66 R HA 0.671 5.011 4.340 0.001 0.000 0.324 66 R C -1.020 175.347 176.300 0.112 0.000 0.955 66 R CA -0.499 55.633 56.100 0.052 0.000 0.830 66 R CB 1.354 31.562 30.300 -0.153 0.000 1.154 66 R HN 0.572 nan 8.270 nan 0.000 0.458 70 E N 0.249 120.558 120.200 0.181 0.000 2.242 70 E HA 0.442 4.792 4.350 0.001 0.000 0.275 70 E C -0.043 176.755 176.600 0.330 0.000 1.002 70 E CA -0.360 56.170 56.400 0.217 0.000 0.841 70 E CB 2.748 32.530 29.700 0.137 0.000 1.109 70 E HN 0.193 nan 8.360 nan 0.000 0.394 71 D N 0.720 121.285 120.400 0.274 0.000 3.106 71 D HA -0.057 4.583 4.640 0.001 0.000 0.216 71 D C -0.186 176.325 176.300 0.352 0.000 1.540 71 D CA -0.049 54.124 54.000 0.288 0.000 1.389 71 D CB 0.278 41.163 40.800 0.141 0.000 1.080 71 D HN 0.255 nan 8.370 nan 0.000 0.270 72 N N 1.174 119.986 118.700 0.188 0.000 2.408 72 N HA 0.103 4.844 4.740 0.001 0.000 0.257 72 N C 1.183 176.714 175.510 0.034 0.000 1.064 72 N CA -0.107 53.024 53.050 0.135 0.000 0.952 72 N CB 0.808 39.347 38.487 0.087 0.000 1.093 72 N HN 0.434 nan 8.380 nan 0.000 0.490 73 I N 0.440 120.951 120.570 -0.099 0.000 3.291 73 I HA 0.072 4.242 4.170 0.001 0.000 0.279 73 I C 0.530 176.568 176.117 -0.132 0.000 1.294 73 I CA 0.497 61.638 61.300 -0.266 0.000 1.428 73 I CB -0.071 37.540 38.000 -0.649 0.000 1.070 73 I HN 0.206 nan 8.210 nan 0.000 0.478 74 N N 0.736 119.405 118.700 -0.052 0.000 2.205 74 N HA 0.251 4.992 4.740 0.001 0.000 0.201 74 N C -0.327 175.190 175.510 0.011 0.000 1.128 74 N CA 0.294 53.333 53.050 -0.018 0.000 0.867 74 N CB 1.631 40.117 38.487 -0.002 0.000 0.996 74 N HN 0.171 nan 8.380 nan 0.000 0.503 75 V N 1.202 121.130 119.914 0.024 0.000 2.638 75 V HA 0.329 4.450 4.120 0.001 0.000 0.306 75 V C -0.045 176.081 176.094 0.053 0.000 1.052 75 V CA -0.894 61.429 62.300 0.038 0.000 0.885 75 V CB 2.655 34.499 31.823 0.036 0.000 0.999 75 V HN -0.291 nan 8.190 nan 0.000 0.424 76 V N 4.483 124.429 119.914 0.054 0.000 2.405 76 V HA 0.204 4.324 4.120 0.001 0.000 0.264 76 V C 0.970 177.077 176.094 0.022 0.000 1.048 76 V CA 0.175 62.505 62.300 0.049 0.000 0.966 76 V CB 0.646 32.491 31.823 0.036 0.000 1.015 76 V HN 1.028 nan 8.190 nan 0.000 0.477 77 E N 3.514 123.727 120.200 0.021 0.000 2.476 77 E HA 0.285 4.636 4.350 0.001 0.000 0.199 77 E C 1.629 178.227 176.600 -0.004 0.000 1.021 77 E CA 0.610 57.019 56.400 0.014 0.000 0.907 77 E CB 0.742 30.460 29.700 0.030 0.000 0.974 77 E HN 1.024 nan 8.360 nan 0.000 0.489 78 G N 1.643 110.427 108.800 -0.026 0.000 2.238 78 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 78 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 78 G C 0.707 175.576 174.900 -0.052 0.000 0.996 78 G CA -0.065 45.008 45.100 -0.044 0.000 0.632 78 G HN 0.159 nan 8.290 nan 0.000 0.503 79 N N 1.180 119.859 118.700 -0.035 0.000 2.214 79 N HA 0.221 4.961 4.740 0.001 0.000 0.214 79 N C 0.108 175.594 175.510 -0.039 0.000 1.132 79 N CA 0.304 53.336 53.050 -0.029 0.000 0.856 79 N CB 0.658 39.145 38.487 -0.001 0.000 1.020 79 N HN 0.587 nan 8.380 nan 0.000 0.509 80 E N 0.810 120.956 120.200 -0.090 0.000 2.349 80 E HA 0.262 4.613 4.350 0.001 0.000 0.262 80 E C -0.168 176.296 176.600 -0.227 0.000 1.088 80 E CA 0.079 56.408 56.400 -0.118 0.000 0.899 80 E CB 1.030 30.623 29.700 -0.178 0.000 1.044 80 E HN 0.017 nan 8.360 nan 0.000 0.420 81 Q N 1.514 121.254 119.800 -0.100 0.000 2.275 81 Q HA 0.339 4.680 4.340 0.001 0.000 0.266 81 Q C -1.205 174.900 176.000 0.175 0.000 1.002 81 Q CA -0.201 55.562 55.803 -0.067 0.000 0.761 81 Q CB 1.387 30.125 28.738 0.000 0.000 1.255 81 Q HN 0.500 nan 8.270 nan 0.000 0.446 82 F N 4.258 124.193 119.950 -0.025 0.000 2.361 82 F HA 0.555 5.082 4.527 0.001 0.000 0.364 82 F C 0.135 175.915 175.800 -0.034 0.000 1.117 82 F CA -0.891 57.089 58.000 -0.034 0.000 1.071 82 F CB 0.961 39.940 39.000 -0.037 0.000 1.188 82 F HN 0.266 nan 8.300 nan 0.000 0.464 83 I N 2.177 122.833 120.570 0.142 0.000 2.533 83 I HA 0.237 4.407 4.170 0.001 0.000 0.290 83 I C -0.316 175.808 176.117 0.010 0.000 1.056 83 I CA -0.620 60.712 61.300 0.054 0.000 1.057 83 I CB 2.221 40.235 38.000 0.023 0.000 1.240 83 I HN 0.402 nan 8.210 nan 0.000 0.423 84 S N 3.385 119.080 115.700 -0.008 0.000 2.592 84 S HA 0.542 5.012 4.470 0.001 0.000 0.271 84 S C 0.215 174.786 174.600 -0.049 0.000 1.326 84 S CA -0.655 57.527 58.200 -0.030 0.000 1.024 84 S CB 1.366 64.549 63.200 -0.029 0.000 0.921 84 S HN 0.693 nan 8.310 nan 0.000 0.527 85 A N 1.603 124.393 122.820 -0.050 0.000 2.328 85 A HA 0.459 4.779 4.320 0.001 0.000 0.284 85 A C 1.168 178.711 177.584 -0.068 0.000 1.160 85 A CA -0.432 51.565 52.037 -0.066 0.000 0.818 85 A CB 0.220 19.198 19.000 -0.036 0.000 1.087 85 A HN 0.872 nan 8.150 nan 0.000 0.504 86 S N 1.425 117.062 115.700 -0.105 0.000 2.470 86 S HA 0.151 4.622 4.470 0.001 0.000 0.222 86 S C 0.521 175.084 174.600 -0.063 0.000 1.024 86 S CA 0.684 58.831 58.200 -0.089 0.000 0.931 86 S CB -0.288 62.841 63.200 -0.119 0.000 0.791 86 S HN 0.940 nan 8.310 nan 0.000 0.513 87 K N -0.109 120.247 120.400 -0.073 0.000 2.578 87 K HA 0.590 4.910 4.320 0.001 0.000 0.269 87 K C -1.841 174.784 176.600 0.042 0.000 0.941 87 K CA -0.646 55.638 56.287 -0.005 0.000 0.847 87 K CB 1.463 33.966 32.500 0.004 0.000 1.397 87 K HN -0.045 nan 8.250 nan 0.000 0.422 88 S N 1.927 117.698 115.700 0.118 0.000 2.500 88 S HA 0.605 5.076 4.470 0.001 0.000 0.301 88 S C -0.707 173.998 174.600 0.175 0.000 1.092 88 S CA -0.804 57.504 58.200 0.180 0.000 1.030 88 S CB 0.769 64.123 63.200 0.258 0.000 1.031 88 S HN 0.510 nan 8.310 nan 0.000 0.483 89 I N 2.572 123.264 120.570 0.204 0.000 2.476 89 I HA 0.322 4.492 4.170 0.001 0.000 0.281 89 I C -0.712 175.542 176.117 0.228 0.000 1.040 89 I CA -0.756 60.659 61.300 0.192 0.000 1.094 89 I CB 1.620 39.745 38.000 0.209 0.000 1.219 89 I HN 0.260 nan 8.210 nan 0.000 0.450 90 V N 5.051 125.028 119.914 0.104 0.000 2.649 90 V HA 0.120 4.240 4.120 0.001 0.000 0.292 90 V C 0.704 176.867 176.094 0.114 0.000 1.055 90 V CA -0.454 61.874 62.300 0.047 0.000 1.023 90 V CB 1.043 32.785 31.823 -0.135 0.000 0.992 90 V HN 0.623 nan 8.190 nan 0.000 0.480 91 H N 7.655 126.671 119.070 -0.090 0.000 3.064 91 H HA -0.004 4.553 4.556 0.001 0.000 0.329 91 H C -1.374 173.866 175.328 -0.147 0.000 1.020 91 H CA -0.721 55.090 56.048 -0.394 0.000 1.402 91 H CB 1.506 30.888 29.762 -0.634 0.000 1.379 91 H HN 0.427 nan 8.280 nan 0.000 0.594 92 P HA -0.098 nan 4.420 nan 0.000 0.219 92 P C 0.520 177.810 177.300 -0.017 0.000 1.146 92 P CA 0.972 63.958 63.100 -0.190 0.000 0.808 92 P CB 0.387 31.944 31.700 -0.237 0.000 0.779 93 S N -1.806 113.996 115.700 0.169 0.000 2.574 93 S HA 0.106 4.576 4.470 0.001 0.000 0.242 93 S C 0.198 174.908 174.600 0.184 0.000 0.982 93 S CA -0.665 57.649 58.200 0.190 0.000 0.977 93 S CB -0.925 62.392 63.200 0.195 0.000 0.814 93 S HN 0.186 nan 8.310 nan 0.000 0.464 94 Y N 3.334 123.681 120.300 0.078 0.000 2.620 94 Y HA 0.178 4.728 4.550 0.001 0.000 0.330 94 Y C 0.194 176.089 175.900 -0.008 0.000 1.186 94 Y CA 0.119 58.225 58.100 0.010 0.000 1.467 94 Y CB 0.337 38.798 38.460 0.002 0.000 1.262 94 Y HN 0.086 nan 8.280 nan 0.000 0.550 95 N N 3.740 122.024 118.700 -0.693 0.000 2.479 95 N HA 0.049 4.790 4.740 0.001 0.000 0.261 95 N C 0.183 175.118 175.510 -0.957 0.000 0.979 95 N CA 0.147 52.817 53.050 -0.633 0.000 0.930 95 N CB 1.482 39.782 38.487 -0.313 0.000 1.172 95 N HN 0.813 nan 8.380 nan 0.000 0.499 96 S N 2.732 117.919 115.700 -0.855 0.000 2.507 96 S HA -0.049 4.421 4.470 0.001 0.000 0.235 96 S C 1.064 175.494 174.600 -0.283 0.000 0.988 96 S CA 0.741 58.631 58.200 -0.517 0.000 0.944 96 S CB -0.160 62.938 63.200 -0.170 0.000 0.762 96 S HN 0.628 nan 8.310 nan 0.000 0.526 97 N N 1.218 119.750 118.700 -0.279 0.000 2.251 97 N HA -0.002 4.738 4.740 0.001 0.000 0.181 97 N C 1.747 177.090 175.510 -0.278 0.000 1.019 97 N CA 1.456 54.373 53.050 -0.222 0.000 0.862 97 N CB -0.068 38.315 38.487 -0.174 0.000 0.992 97 N HN 0.705 nan 8.380 nan 0.000 0.429 98 T N -2.139 112.233 114.554 -0.303 0.000 3.014 98 T HA 0.227 4.577 4.350 0.001 0.000 0.250 98 T C 0.687 175.135 174.700 -0.420 0.000 1.060 98 T CA -0.172 61.717 62.100 -0.352 0.000 1.040 98 T CB 0.319 69.044 68.868 -0.238 0.000 0.971 98 T HN 0.000 nan 8.240 nan 0.000 0.497 99 L N 1.114 122.147 121.223 -0.318 0.000 4.351 99 L HA -0.138 4.203 4.340 0.001 0.000 0.410 99 L C 0.220 177.106 176.870 0.026 0.000 1.150 99 L CA 0.295 55.060 54.840 -0.125 0.000 0.961 99 L CB -2.600 39.327 42.059 -0.220 0.000 2.130 99 L HN 0.626 nan 8.230 nan 0.000 0.787 100 N N 0.949 119.621 118.700 -0.047 0.000 2.520 100 N HA 0.196 4.936 4.740 0.001 0.000 0.273 100 N C 0.531 176.088 175.510 0.079 0.000 1.155 100 N CA 0.443 53.512 53.050 0.032 0.000 0.967 100 N CB 0.173 38.650 38.487 -0.017 0.000 1.092 100 N HN 0.436 nan 8.380 nan 0.000 0.457 101 N N 1.091 119.845 118.700 0.091 0.000 2.758 101 N HA -0.196 4.544 4.740 0.001 0.000 0.248 101 N C -1.500 174.006 175.510 -0.007 0.000 1.076 101 N CA 0.246 53.261 53.050 -0.059 0.000 0.696 101 N CB -0.817 37.556 38.487 -0.190 0.000 0.979 101 N HN 0.598 nan 8.380 nan 0.000 0.550 102 D N 1.315 121.765 120.400 0.083 0.000 2.545 102 D HA 0.352 4.992 4.640 0.001 0.000 0.227 102 D C -0.391 175.831 176.300 -0.130 0.000 1.150 102 D CA 0.259 54.306 54.000 0.079 0.000 1.046 102 D CB 0.014 40.962 40.800 0.248 0.000 1.098 102 D HN 0.473 nan 8.370 nan 0.000 0.502 103 I N 2.010 122.432 120.570 -0.246 0.000 2.775 103 I HA 0.415 4.586 4.170 0.001 0.000 0.295 103 I C -1.858 174.225 176.117 -0.057 0.000 1.287 103 I CA -0.895 60.289 61.300 -0.193 0.000 1.029 103 I CB 1.772 39.547 38.000 -0.376 0.000 1.282 103 I HN 0.150 nan 8.210 nan 0.000 0.426 104 M N 7.551 127.192 119.600 0.069 0.000 2.484 104 M HA 0.559 5.039 4.480 0.001 0.000 0.289 104 M C -2.300 174.134 176.300 0.223 0.000 1.206 104 M CA -0.624 54.778 55.300 0.170 0.000 0.892 104 M CB 2.369 35.011 32.600 0.069 0.000 1.712 104 M HN 0.543 nan 8.290 nan 0.000 0.462 105 L N 4.543 125.926 121.223 0.267 0.000 2.334 105 L HA 0.662 5.002 4.340 0.001 0.000 0.276 105 L C -1.160 175.912 176.870 0.338 0.000 1.014 105 L CA -0.714 54.285 54.840 0.266 0.000 0.815 105 L CB 2.149 44.276 42.059 0.113 0.000 1.268 105 L HN 0.676 nan 8.230 nan 0.000 0.428 106 I N 2.896 123.672 120.570 0.342 0.000 2.466 106 I HA 0.350 4.521 4.170 0.001 0.000 0.289 106 I C -0.449 175.653 176.117 -0.024 0.000 1.026 106 I CA -0.591 60.808 61.300 0.165 0.000 1.078 106 I CB 2.126 40.183 38.000 0.095 0.000 1.249 106 I HN 0.484 nan 8.210 nan 0.000 0.429 107 K N 6.863 127.034 120.400 -0.382 0.000 2.185 107 K HA 0.602 4.922 4.320 0.001 0.000 0.269 107 K C -0.997 175.331 176.600 -0.454 0.000 0.987 107 K CA -0.591 55.153 56.287 -0.905 0.000 0.865 107 K CB 1.149 32.826 32.500 -1.372 0.000 1.090 107 K HN 0.547 nan 8.250 nan 0.000 0.450 108 L N 4.726 125.711 121.223 -0.397 0.000 2.371 108 L HA 0.191 4.531 4.340 0.001 0.000 0.272 108 L C 1.386 178.136 176.870 -0.199 0.000 1.124 108 L CA -0.294 54.418 54.840 -0.214 0.000 0.816 108 L CB 0.897 42.870 42.059 -0.143 0.000 1.129 108 L HN 0.706 nan 8.230 nan 0.000 0.448 109 K N 0.802 121.127 120.400 -0.126 0.000 2.209 109 K HA -0.065 4.255 4.320 0.001 0.000 0.204 109 K C 0.324 176.873 176.600 -0.085 0.000 1.048 109 K CA 0.945 57.172 56.287 -0.099 0.000 0.940 109 K CB 0.060 32.522 32.500 -0.064 0.000 0.729 109 K HN 0.775 nan 8.250 nan 0.000 0.451 110 S N -0.948 114.707 115.700 -0.076 0.000 2.541 110 S HA 0.601 5.072 4.470 0.001 0.000 0.271 110 S C -0.771 173.797 174.600 -0.053 0.000 1.133 110 S CA -1.222 56.944 58.200 -0.056 0.000 0.876 110 S CB 2.003 65.183 63.200 -0.034 0.000 1.105 110 S HN 0.129 nan 8.310 nan 0.000 0.470 111 A N 1.487 124.283 122.820 -0.041 0.000 2.511 111 A HA 0.639 4.959 4.320 0.001 0.000 0.242 111 A C 0.780 178.358 177.584 -0.010 0.000 1.069 111 A CA 0.075 52.097 52.037 -0.025 0.000 0.763 111 A CB -0.589 18.405 19.000 -0.009 0.000 1.001 111 A HN 1.682 nan 8.150 nan 0.000 0.498 112 A N 2.418 125.238 122.820 0.001 0.000 2.351 112 A HA 0.548 4.868 4.320 0.001 0.000 0.257 112 A C 0.640 178.233 177.584 0.015 0.000 1.087 112 A CA -0.213 51.831 52.037 0.012 0.000 0.798 112 A CB 0.141 19.158 19.000 0.027 0.000 1.033 112 A HN 0.909 nan 8.150 nan 0.000 0.488 113 S N 1.212 116.918 115.700 0.011 0.000 2.416 113 S HA 0.379 4.849 4.470 0.001 0.000 0.287 113 S C -0.125 174.487 174.600 0.019 0.000 1.139 113 S CA -0.226 57.981 58.200 0.011 0.000 1.058 113 S CB -0.179 63.022 63.200 0.001 0.000 0.967 113 S HN 0.475 nan 8.310 nan 0.000 0.495 114 L N 5.722 126.960 121.223 0.025 0.000 2.331 114 L HA 0.476 4.817 4.340 0.001 0.000 0.278 114 L C 0.768 177.654 176.870 0.027 0.000 1.106 114 L CA -0.300 54.560 54.840 0.033 0.000 0.824 114 L CB 0.184 42.267 42.059 0.040 0.000 1.142 114 L HN 0.742 nan 8.230 nan 0.000 0.443 115 N N 0.098 118.816 118.700 0.029 0.000 3.439 115 N HA 0.154 4.895 4.740 0.001 0.000 0.313 115 N C 0.425 175.952 175.510 0.029 0.000 1.598 115 N CA -0.256 52.809 53.050 0.024 0.000 0.830 115 N CB 0.915 39.411 38.487 0.015 0.000 1.849 115 N HN 0.387 nan 8.380 nan 0.000 0.598 116 S N 0.353 116.068 115.700 0.024 0.000 2.370 116 S HA -0.135 4.336 4.470 0.001 0.000 0.226 116 S C 1.505 176.121 174.600 0.027 0.000 1.033 116 S CA 0.848 59.063 58.200 0.026 0.000 1.011 116 S CB -0.497 62.714 63.200 0.020 0.000 0.852 116 S HN 0.536 nan 8.310 nan 0.000 0.457 117 R N 0.368 120.881 120.500 0.022 0.000 2.276 117 R HA 0.296 4.637 4.340 0.001 0.000 0.196 117 R C -0.557 175.760 176.300 0.027 0.000 0.961 117 R CA 0.266 56.378 56.100 0.020 0.000 1.024 117 R CB 0.223 30.534 30.300 0.017 0.000 0.940 117 R HN 0.271 nan 8.270 nan 0.000 0.480 118 V N 1.079 121.015 119.914 0.037 0.000 2.419 118 V HA 0.590 4.711 4.120 0.001 0.000 0.287 118 V C -0.644 175.489 176.094 0.065 0.000 1.017 118 V CA -0.752 61.578 62.300 0.051 0.000 0.844 118 V CB 1.326 33.177 31.823 0.046 0.000 1.011 118 V HN 0.195 nan 8.190 nan 0.000 0.429 119 A N 3.505 126.381 122.820 0.092 0.000 2.527 119 A HA 0.972 5.293 4.320 0.001 0.000 0.293 119 A C -0.094 177.585 177.584 0.158 0.000 1.117 119 A CA -0.443 51.661 52.037 0.112 0.000 0.723 119 A CB 2.062 21.130 19.000 0.113 0.000 1.313 119 A HN 0.901 nan 8.150 nan 0.000 0.411 120 S N -0.060 115.716 115.700 0.127 0.000 2.646 120 S HA 0.699 5.170 4.470 0.001 0.000 0.276 120 S C -0.319 174.329 174.600 0.081 0.000 1.222 120 S CA -0.395 57.877 58.200 0.120 0.000 1.014 120 S CB 1.120 64.370 63.200 0.084 0.000 0.991 120 S HN 1.155 nan 8.310 nan 0.000 0.533 121 I N 1.362 121.938 120.570 0.010 0.000 2.460 121 I HA 0.467 4.638 4.170 0.001 0.000 0.298 121 I C -0.159 175.904 176.117 -0.091 0.000 0.989 121 I CA -0.194 61.010 61.300 -0.159 0.000 1.173 121 I CB 1.808 39.520 38.000 -0.480 0.000 1.338 121 I HN 0.795 nan 8.210 nan 0.000 0.456 122 S N 6.652 122.297 115.700 -0.092 0.000 2.580 122 S HA 0.506 4.976 4.470 0.001 0.000 0.274 122 S C -0.092 174.478 174.600 -0.051 0.000 1.329 122 S CA -0.618 57.551 58.200 -0.052 0.000 1.036 122 S CB 0.532 63.706 63.200 -0.042 0.000 0.919 122 S HN 0.490 nan 8.310 nan 0.000 0.515 123 L N 2.662 123.870 121.223 -0.025 0.000 2.418 123 L HA 0.372 4.712 4.340 0.001 0.000 0.265 123 L C -2.192 174.672 176.870 -0.011 0.000 1.143 123 L CA -2.164 52.672 54.840 -0.008 0.000 0.809 123 L CB 0.090 42.153 42.059 0.007 0.000 1.124 123 L HN 0.355 nan 8.230 nan 0.000 0.456 124 P HA 0.130 nan 4.420 nan 0.000 0.275 124 P C -0.554 176.742 177.300 -0.007 0.000 1.228 124 P CA -0.398 62.696 63.100 -0.011 0.000 0.786 124 P CB 0.687 32.382 31.700 -0.007 0.000 0.927 128 c N 2.230 120.797 118.600 -0.056 0.000 2.536 128 c HA 0.854 5.424 4.570 0.001 0.000 0.396 128 c C 1.454 175.473 174.090 -0.117 0.000 1.279 128 c CA 0.125 56.400 56.329 -0.091 0.000 2.148 128 c CB -0.192 42.267 42.510 -0.086 0.000 2.584 128 c HN 1.099 nan 8.230 nan 0.000 0.579 129 A N 3.128 125.843 122.820 -0.174 0.000 2.332 129 A HA 0.578 4.898 4.320 0.001 0.000 0.258 129 A C 0.604 178.085 177.584 -0.171 0.000 1.087 129 A CA -0.107 51.828 52.037 -0.170 0.000 0.802 129 A CB 0.189 19.067 19.000 -0.204 0.000 1.042 129 A HN 1.081 nan 8.150 nan 0.000 0.489 133 G N 0.111 108.879 108.800 -0.054 0.000 2.241 133 G HA2 -0.108 3.853 3.960 0.001 0.000 0.244 133 G HA3 -0.108 3.853 3.960 0.001 0.000 0.244 133 G C 0.563 175.432 174.900 -0.052 0.000 0.998 133 G CA 0.708 45.779 45.100 -0.048 0.000 0.621 133 G HN 1.762 nan 8.290 nan 0.000 0.519 134 T N 3.306 117.820 114.554 -0.066 0.000 2.888 134 T HA 0.418 4.769 4.350 0.001 0.000 0.301 134 T C 0.346 175.010 174.700 -0.061 0.000 1.001 134 T CA 0.190 62.251 62.100 -0.066 0.000 1.147 134 T CB 1.168 69.982 68.868 -0.090 0.000 0.931 134 T HN 0.276 nan 8.240 nan 0.000 0.541 135 Q N 1.735 121.511 119.800 -0.040 0.000 2.314 135 Q HA 0.343 4.684 4.340 0.001 0.000 0.258 135 Q C -0.423 175.563 176.000 -0.024 0.000 0.954 135 Q CA -0.054 55.733 55.803 -0.025 0.000 0.890 135 Q CB 1.017 29.755 28.738 0.000 0.000 1.210 135 Q HN 0.737 nan 8.270 nan 0.000 0.410 136 c N 2.030 120.618 118.600 -0.021 0.000 2.971 136 c HA 0.639 5.209 4.570 0.001 0.000 0.310 136 c C -0.541 173.554 174.090 0.008 0.000 1.285 136 c CA -0.913 55.406 56.329 -0.018 0.000 1.593 136 c CB 1.493 43.975 42.510 -0.046 0.000 2.076 136 c HN 0.765 nan 8.230 nan 0.000 0.472 137 L N 2.287 123.522 121.223 0.021 0.000 2.313 137 L HA 0.753 5.094 4.340 0.001 0.000 0.283 137 L C -0.879 176.000 176.870 0.016 0.000 1.013 137 L CA -0.007 54.857 54.840 0.040 0.000 0.816 137 L CB 0.489 42.595 42.059 0.079 0.000 1.236 137 L HN 0.600 nan 8.230 nan 0.000 0.419 138 I N 4.057 124.619 120.570 -0.014 0.000 2.530 138 I HA 0.663 4.834 4.170 0.001 0.000 0.297 138 I C -0.363 175.715 176.117 -0.064 0.000 1.011 138 I CA -0.344 60.942 61.300 -0.024 0.000 1.107 138 I CB 2.088 40.076 38.000 -0.020 0.000 1.285 138 I HN 0.743 nan 8.210 nan 0.000 0.436 139 S N 2.981 118.638 115.700 -0.072 0.000 2.564 139 S HA 0.999 5.469 4.470 0.001 0.000 0.274 139 S C -0.560 173.923 174.600 -0.194 0.000 1.124 139 S CA -0.767 57.320 58.200 -0.188 0.000 0.869 139 S CB 2.405 65.453 63.200 -0.254 0.000 1.105 139 S HN 1.111 nan 8.310 nan 0.000 0.472 140 G N -0.250 108.352 108.800 -0.330 0.000 2.349 140 G HA2 0.434 4.395 3.960 0.001 0.000 0.294 140 G HA3 0.434 4.395 3.960 0.001 0.000 0.294 140 G C -1.487 173.189 174.900 -0.373 0.000 1.380 140 G CA -0.761 44.172 45.100 -0.278 0.000 0.811 140 G HN 0.633 nan 8.290 nan 0.000 0.519 141 W N 1.140 122.406 121.300 -0.056 0.000 2.966 141 W HA 0.387 5.047 4.660 0.000 0.000 0.406 141 W C 1.030 177.585 176.519 0.061 0.000 1.027 141 W CA -0.126 57.152 57.345 -0.113 0.000 1.930 141 W CB 0.915 30.111 29.460 -0.439 0.000 1.144 141 W HN 0.801 nan 8.180 nan 0.000 0.626 142 G N 1.160 110.116 108.800 0.259 0.000 2.588 142 G HA2 -0.055 3.905 3.960 0.001 0.000 0.278 142 G HA3 -0.055 3.905 3.960 0.001 0.000 0.278 142 G C 0.016 174.846 174.900 -0.116 0.000 1.307 142 G CA -0.397 44.843 45.100 0.234 0.000 1.016 142 G HN -0.047 nan 8.290 nan 0.000 0.503 143 N N -0.865 117.560 118.700 -0.457 0.000 2.356 143 N HA 0.009 4.749 4.740 0.001 0.000 0.252 143 N C 1.441 176.777 175.510 -0.289 0.000 1.241 143 N CA 0.838 53.463 53.050 -0.709 0.000 0.861 143 N CB 0.900 39.054 38.487 -0.555 0.000 1.075 143 N HN 0.467 nan 8.380 nan 0.000 0.461 144 T N -0.983 113.427 114.554 -0.241 0.000 3.054 144 T HA 0.246 4.597 4.350 0.001 0.000 0.255 144 T C 0.121 174.772 174.700 -0.082 0.000 1.035 144 T CA -0.066 61.963 62.100 -0.119 0.000 0.941 144 T CB 0.185 69.003 68.868 -0.083 0.000 1.026 144 T HN 0.174 nan 8.240 nan 0.000 0.533 145 K N 2.154 122.497 120.400 -0.095 0.000 2.206 145 K HA 0.460 4.780 4.320 0.001 0.000 0.264 145 K C 1.084 177.663 176.600 -0.035 0.000 0.967 145 K CA -0.201 56.055 56.287 -0.051 0.000 0.844 145 K CB 1.906 34.381 32.500 -0.041 0.000 1.099 145 K HN 0.250 nan 8.250 nan 0.000 0.441 146 S N 0.396 116.086 115.700 -0.016 0.000 2.414 146 S HA -0.014 4.456 4.470 0.001 0.000 0.227 146 S C 0.615 175.218 174.600 0.005 0.000 1.022 146 S CA 0.301 58.500 58.200 -0.001 0.000 0.958 146 S CB 0.155 63.358 63.200 0.005 0.000 0.797 146 S HN 0.369 nan 8.310 nan 0.000 0.493 147 S N 1.142 116.844 115.700 0.004 0.000 2.259 147 S HA 0.744 5.215 4.470 0.001 0.000 0.181 147 S C 0.090 174.695 174.600 0.008 0.000 1.589 147 S CA -0.308 57.898 58.200 0.010 0.000 1.234 147 S CB 0.834 64.040 63.200 0.011 0.000 1.119 147 S HN 0.945 nan 8.310 nan 0.000 0.458 148 G N 0.932 109.737 108.800 0.010 0.000 2.350 148 G HA2 0.390 4.350 3.960 0.001 0.000 0.276 148 G HA3 0.390 4.350 3.960 0.001 0.000 0.276 148 G C -1.512 173.396 174.900 0.015 0.000 1.313 148 G CA -0.597 44.512 45.100 0.014 0.000 0.903 148 G HN 0.308 nan 8.290 nan 0.000 0.490 149 T N 0.322 114.891 114.554 0.025 0.000 3.143 149 T HA 0.667 5.017 4.350 0.001 0.000 0.312 149 T C -0.983 173.748 174.700 0.051 0.000 0.986 149 T CA 0.117 62.246 62.100 0.048 0.000 1.024 149 T CB 1.299 70.250 68.868 0.139 0.000 1.030 149 T HN 1.299 nan 8.240 nan 0.000 0.448 150 S N 3.067 118.746 115.700 -0.033 0.000 2.614 150 S HA 0.516 4.986 4.470 0.001 0.000 0.259 150 S C -1.673 172.875 174.600 -0.088 0.000 1.118 150 S CA -0.564 57.643 58.200 0.012 0.000 1.065 150 S CB 0.379 63.576 63.200 -0.005 0.000 1.121 150 S HN 0.562 nan 8.310 nan 0.000 0.458 151 Y N 5.006 125.338 120.300 0.054 0.000 2.326 151 Y HA 0.497 5.047 4.550 0.001 0.000 0.337 151 Y C -1.538 174.405 175.900 0.071 0.000 1.023 151 Y CA -1.404 56.740 58.100 0.072 0.000 1.143 151 Y CB 1.163 39.674 38.460 0.084 0.000 1.183 151 Y HN 0.492 nan 8.280 nan 0.000 0.485 152 P HA 0.180 nan 4.420 nan 0.000 0.279 152 P C -0.656 176.775 177.300 0.218 0.000 1.252 152 P CA -0.346 62.844 63.100 0.150 0.000 0.811 152 P CB 1.856 33.610 31.700 0.090 0.000 1.035 153 D N -0.429 120.078 120.400 0.178 0.000 2.392 153 D HA 0.061 4.701 4.640 0.001 0.000 0.206 153 D C 0.656 177.123 176.300 0.279 0.000 1.046 153 D CA 0.561 54.665 54.000 0.174 0.000 0.865 153 D CB 0.522 41.379 40.800 0.095 0.000 0.969 153 D HN 0.245 nan 8.370 nan 0.000 0.509 154 V N -0.372 119.690 119.914 0.247 0.000 2.732 154 V HA 0.440 4.560 4.120 0.001 0.000 0.310 154 V C 0.081 176.209 176.094 0.057 0.000 1.053 154 V CA -1.311 61.125 62.300 0.226 0.000 0.957 154 V CB 2.003 33.885 31.823 0.098 0.000 1.018 154 V HN -0.158 nan 8.190 nan 0.000 0.452 155 L N 3.761 124.887 121.223 -0.161 0.000 2.499 155 L HA 0.333 4.673 4.340 0.001 0.000 0.273 155 L C 0.249 176.855 176.870 -0.440 0.000 1.195 155 L CA 0.884 55.287 54.840 -0.727 0.000 0.882 155 L CB -0.199 41.413 42.059 -0.745 0.000 1.133 155 L HN 0.742 nan 8.230 nan 0.000 0.483 156 K N 4.106 124.225 120.400 -0.468 0.000 2.156 156 K HA 0.520 4.841 4.320 0.001 0.000 0.254 156 K C -0.988 175.354 176.600 -0.429 0.000 0.950 156 K CA -0.416 55.655 56.287 -0.359 0.000 0.849 156 K CB 1.679 34.033 32.500 -0.243 0.000 1.100 156 K HN 0.614 nan 8.250 nan 0.000 0.434 157 c N 1.675 119.921 118.600 -0.591 0.000 2.779 157 c HA 0.716 5.286 4.570 0.001 0.000 0.314 157 c C -1.001 172.720 174.090 -0.615 0.000 1.231 157 c CA -0.794 55.134 56.329 -0.668 0.000 1.652 157 c CB 1.420 43.357 42.510 -0.954 0.000 2.198 157 c HN 0.757 nan 8.230 nan 0.000 0.483 158 L N 2.349 123.414 121.223 -0.263 0.000 2.526 158 L HA 0.498 4.838 4.340 0.001 0.000 0.263 158 L C -1.124 175.803 176.870 0.095 0.000 0.943 158 L CA -0.183 54.648 54.840 -0.015 0.000 0.859 158 L CB 1.240 43.311 42.059 0.020 0.000 1.313 158 L HN 0.638 nan 8.230 nan 0.000 0.406 159 K N 3.930 124.454 120.400 0.208 0.000 2.183 159 K HA 0.889 5.210 4.320 0.001 0.000 0.274 159 K C -0.936 175.782 176.600 0.197 0.000 1.009 159 K CA -0.416 55.975 56.287 0.175 0.000 0.888 159 K CB 1.723 34.335 32.500 0.187 0.000 1.078 159 K HN 0.719 nan 8.250 nan 0.000 0.459 160 A N 4.190 127.061 122.820 0.084 0.000 2.520 160 A HA 0.596 4.916 4.320 0.001 0.000 0.298 160 A C -2.817 174.695 177.584 -0.120 0.000 1.051 160 A CA -1.485 50.531 52.037 -0.036 0.000 0.690 160 A CB 1.604 20.589 19.000 -0.025 0.000 1.281 160 A HN 0.443 nan 8.150 nan 0.000 0.402 161 P HA 0.519 nan 4.420 nan 0.000 0.282 161 P C -0.648 176.588 177.300 -0.106 0.000 1.259 161 P CA -0.399 62.613 63.100 -0.147 0.000 0.826 161 P CB 1.020 32.624 31.700 -0.159 0.000 1.064 162 I N 2.100 122.636 120.570 -0.057 0.000 2.471 162 I HA 0.125 4.295 4.170 0.001 0.000 0.286 162 I C 0.898 177.013 176.117 -0.002 0.000 1.079 162 I CA -0.346 60.960 61.300 0.010 0.000 1.398 162 I CB 0.117 38.058 38.000 -0.099 0.000 1.403 162 I HN 0.123 nan 8.210 nan 0.000 0.530 163 L N 5.271 126.523 121.223 0.048 0.000 2.439 163 L HA 0.299 4.640 4.340 0.001 0.000 0.259 163 L C 0.800 177.691 176.870 0.036 0.000 1.129 163 L CA -0.566 54.287 54.840 0.021 0.000 0.803 163 L CB 1.142 43.215 42.059 0.024 0.000 1.161 163 L HN 0.678 nan 8.230 nan 0.000 0.462 164 S N -0.955 114.755 115.700 0.017 0.000 2.579 164 S HA 0.014 4.485 4.470 0.001 0.000 0.275 164 S C 0.528 175.152 174.600 0.039 0.000 1.345 164 S CA -0.688 57.523 58.200 0.019 0.000 1.031 164 S CB 0.921 64.126 63.200 0.008 0.000 0.892 164 S HN 0.575 nan 8.310 nan 0.000 0.529 165 D N 1.595 122.020 120.400 0.042 0.000 2.182 165 D HA -0.110 4.531 4.640 0.001 0.000 0.201 165 D C 2.287 178.617 176.300 0.050 0.000 0.986 165 D CA 1.782 55.817 54.000 0.058 0.000 0.847 165 D CB -0.567 40.264 40.800 0.052 0.000 0.942 165 D HN 0.755 nan 8.370 nan 0.000 0.467 166 S N -0.055 115.664 115.700 0.033 0.000 2.356 166 S HA -0.123 4.347 4.470 0.001 0.000 0.223 166 S C 2.194 176.806 174.600 0.020 0.000 1.032 166 S CA 1.291 59.506 58.200 0.025 0.000 1.005 166 S CB -0.433 62.776 63.200 0.016 0.000 0.867 166 S HN 0.052 nan 8.310 nan 0.000 0.449 167 S N 0.861 116.570 115.700 0.015 0.000 2.368 167 S HA -0.140 4.331 4.470 0.001 0.000 0.225 167 S C 2.189 176.789 174.600 0.001 0.000 1.030 167 S CA 1.077 59.278 58.200 0.002 0.000 0.999 167 S CB -1.072 62.129 63.200 0.002 0.000 0.844 167 S HN 0.747 nan 8.310 nan 0.000 0.459 168 c N 2.122 120.744 118.600 0.037 0.000 2.436 168 c HA -0.060 4.510 4.570 0.001 0.000 0.277 168 c C 2.532 176.680 174.090 0.097 0.000 1.241 168 c CA 1.026 57.399 56.329 0.074 0.000 1.721 168 c CB -1.087 41.485 42.510 0.104 0.000 2.043 168 c HN 0.543 nan 8.230 nan 0.000 0.472 169 K N 0.414 120.867 120.400 0.087 0.000 2.148 169 K HA -0.077 4.243 4.320 0.001 0.000 0.204 169 K C 2.206 178.840 176.600 0.057 0.000 1.050 169 K CA 1.647 57.993 56.287 0.099 0.000 0.942 169 K CB -0.204 32.345 32.500 0.082 0.000 0.724 169 K HN 0.440 nan 8.250 nan 0.000 0.446 170 S N 0.907 116.614 115.700 0.012 0.000 2.399 170 S HA -0.127 4.343 4.470 0.001 0.000 0.231 170 S C 2.060 176.616 174.600 -0.073 0.000 1.022 170 S CA 1.193 59.383 58.200 -0.018 0.000 0.983 170 S CB -0.118 63.069 63.200 -0.023 0.000 0.803 170 S HN 0.427 nan 8.310 nan 0.000 0.480 171 A N 0.071 122.797 122.820 -0.156 0.000 1.929 171 A HA 0.089 4.410 4.320 0.001 0.000 0.216 171 A C 0.428 177.690 177.584 -0.537 0.000 1.176 171 A CA 0.759 52.547 52.037 -0.415 0.000 0.628 171 A CB -0.253 18.377 19.000 -0.617 0.000 0.816 171 A HN 0.568 nan 8.150 nan 0.000 0.444 172 Y N -0.540 119.800 120.300 0.066 0.000 2.662 172 Y HA 0.340 4.890 4.550 0.001 0.000 0.358 172 Y C -2.755 173.208 175.900 0.104 0.000 1.041 172 Y CA -2.638 55.534 58.100 0.120 0.000 1.184 172 Y CB 0.576 39.169 38.460 0.222 0.000 1.114 172 Y HN 0.087 nan 8.280 nan 0.000 0.650 173 P HA 0.038 nan 4.420 nan 0.000 0.263 173 P C 0.973 178.342 177.300 0.115 0.000 1.195 173 P CA 1.368 64.535 63.100 0.112 0.000 0.762 173 P CB 0.702 32.443 31.700 0.068 0.000 0.799 174 G N 3.138 111.997 108.800 0.098 0.000 2.168 174 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 174 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 174 G C 0.655 175.603 174.900 0.079 0.000 0.997 174 G CA 0.261 45.406 45.100 0.074 0.000 0.708 174 G HN 0.606 nan 8.290 nan 0.000 0.520 175 Q N -1.108 118.776 119.800 0.139 0.000 2.245 175 Q HA 0.329 4.669 4.340 0.001 0.000 0.236 175 Q C 0.665 176.795 176.000 0.216 0.000 0.842 175 Q CA -0.167 55.716 55.803 0.133 0.000 0.945 175 Q CB 1.098 29.935 28.738 0.166 0.000 1.122 175 Q HN 0.509 nan 8.270 nan 0.000 0.506 176 I N 2.469 123.175 120.570 0.227 0.000 2.331 176 I HA 0.197 4.367 4.170 0.001 0.000 0.292 176 I C 0.766 176.971 176.117 0.146 0.000 0.998 176 I CA 0.059 61.491 61.300 0.221 0.000 1.267 176 I CB 0.950 39.069 38.000 0.199 0.000 1.386 176 I HN 0.037 nan 8.210 nan 0.000 0.476 177 T N 0.966 115.605 114.554 0.142 0.000 2.938 177 T HA 0.301 4.651 4.350 0.001 0.000 0.285 177 T C 1.089 175.848 174.700 0.099 0.000 1.028 177 T CA -0.287 61.871 62.100 0.098 0.000 1.005 177 T CB 1.399 70.315 68.868 0.080 0.000 1.157 177 T HN 0.549 nan 8.240 nan 0.000 0.550 178 S N 0.137 115.878 115.700 0.068 0.000 2.547 178 S HA -0.048 4.422 4.470 0.001 0.000 0.235 178 S C 1.010 175.653 174.600 0.071 0.000 0.980 178 S CA 0.176 58.411 58.200 0.058 0.000 0.941 178 S CB -0.649 62.564 63.200 0.022 0.000 0.763 178 S HN 0.688 nan 8.310 nan 0.000 0.532 179 N N 0.815 119.572 118.700 0.094 0.000 2.268 179 N HA 0.371 5.111 4.740 0.001 0.000 0.204 179 N C -0.330 175.315 175.510 0.226 0.000 1.124 179 N CA 0.278 53.414 53.050 0.143 0.000 0.838 179 N CB 0.193 38.774 38.487 0.158 0.000 0.994 179 N HN 0.527 nan 8.380 nan 0.000 0.489 180 M N 0.090 119.813 119.600 0.205 0.000 2.593 180 M HA 0.482 4.963 4.480 0.001 0.000 0.290 180 M C -1.320 175.130 176.300 0.251 0.000 1.244 180 M CA -1.049 54.361 55.300 0.184 0.000 0.857 180 M CB 2.708 35.395 32.600 0.146 0.000 1.738 180 M HN -0.037 nan 8.290 nan 0.000 0.461 181 F N -1.029 118.967 119.950 0.076 0.000 2.654 181 F HA 0.800 5.328 4.527 0.001 0.000 0.308 181 F C -1.715 174.135 175.800 0.084 0.000 1.108 181 F CA -1.201 56.839 58.000 0.067 0.000 0.957 181 F CB 0.799 39.836 39.000 0.062 0.000 1.309 181 F HN 0.520 nan 8.300 nan 0.000 0.446 182 c N 2.403 121.139 118.600 0.226 0.000 2.366 182 c HA 0.939 5.510 4.570 0.001 0.000 0.345 182 c C 0.058 174.306 174.090 0.263 0.000 1.209 182 c CA -0.032 56.375 56.329 0.130 0.000 2.050 182 c CB 0.648 43.211 42.510 0.089 0.000 2.359 182 c HN 1.071 nan 8.230 nan 0.000 0.527 183 A N 2.408 125.369 122.820 0.235 0.000 2.530 183 A HA 0.626 4.947 4.320 0.001 0.000 0.279 183 A C -1.443 176.194 177.584 0.088 0.000 1.109 183 A CA -0.374 51.744 52.037 0.135 0.000 0.763 183 A CB 0.222 19.227 19.000 0.008 0.000 1.257 183 A HN 0.773 nan 8.150 nan 0.000 0.424 184 Y N 2.642 122.970 120.300 0.047 0.000 2.327 184 Y HA 0.310 4.861 4.550 0.001 0.000 0.336 184 Y C 1.352 177.265 175.900 0.021 0.000 1.035 184 Y CA -0.551 57.568 58.100 0.031 0.000 1.165 184 Y CB 1.033 39.509 38.460 0.027 0.000 1.181 184 Y HN 0.627 nan 8.280 nan 0.000 0.494 185 L N 2.198 123.494 121.223 0.122 0.000 2.362 185 L HA -0.146 4.194 4.340 0.001 0.000 0.219 185 L C 2.062 178.975 176.870 0.071 0.000 1.134 185 L CA 0.991 55.870 54.840 0.065 0.000 0.807 185 L CB -0.212 41.864 42.059 0.028 0.000 0.927 185 L HN 0.731 nan 8.230 nan 0.000 0.447 186 E N 1.161 121.425 120.200 0.107 0.000 2.481 186 E HA 0.047 4.398 4.350 0.001 0.000 0.195 186 E C 0.801 177.433 176.600 0.054 0.000 1.047 186 E CA 0.693 57.133 56.400 0.067 0.000 0.867 186 E CB 0.082 29.817 29.700 0.059 0.000 0.858 186 E HN 0.274 nan 8.360 nan 0.000 0.513 187 G N 2.198 111.049 108.800 0.085 0.000 3.445 187 G HA2 -0.246 3.714 3.960 0.001 0.000 0.680 187 G HA3 -0.246 3.714 3.960 0.001 0.000 0.680 187 G C -0.678 174.240 174.900 0.031 0.000 0.972 187 G CA -0.120 45.018 45.100 0.063 0.000 0.798 187 G HN 0.226 nan 8.290 nan 0.000 0.461 188 K N 0.591 120.994 120.400 0.004 0.000 6.677 188 K HA -0.037 4.283 4.320 0.001 0.000 0.638 188 K C -0.150 176.544 176.600 0.157 0.000 2.505 188 K CA 1.750 58.066 56.287 0.048 0.000 1.869 188 K CB -0.001 32.478 32.500 -0.034 0.000 1.896 188 K HN 1.104 nan 8.250 nan 0.000 0.278 189 D N -0.296 120.177 120.400 0.121 0.000 2.807 189 D HA 0.203 4.844 4.640 0.001 0.000 0.279 189 D C -1.055 175.304 176.300 0.098 0.000 1.247 189 D CA 0.144 54.223 54.000 0.131 0.000 0.749 189 D CB 1.067 41.927 40.800 0.101 0.000 1.264 189 D HN 0.355 nan 8.370 nan 0.000 0.421 190 S N -0.307 115.464 115.700 0.119 0.000 2.655 190 S HA 0.770 5.240 4.470 0.001 0.000 0.265 190 S C 0.145 174.778 174.600 0.055 0.000 1.240 190 S CA -0.441 57.817 58.200 0.098 0.000 0.986 190 S CB 1.475 64.772 63.200 0.163 0.000 0.985 190 S HN 0.736 nan 8.310 nan 0.000 0.562 191 c N -0.550 118.084 118.600 0.056 0.000 3.316 191 c HA 0.460 5.030 4.570 0.001 0.000 0.360 191 c C -1.180 172.967 174.090 0.096 0.000 1.560 191 c CA -0.576 55.783 56.329 0.049 0.000 1.229 191 c CB 0.846 43.361 42.510 0.009 0.000 1.823 191 c HN 1.024 nan 8.230 nan 0.000 0.440 192 Q N 0.560 120.427 119.800 0.112 0.000 2.300 192 Q HA 0.398 4.739 4.340 0.001 0.000 0.280 192 Q C 0.990 177.166 176.000 0.293 0.000 1.033 192 Q CA 1.571 57.489 55.803 0.193 0.000 0.903 192 Q CB 0.524 29.382 28.738 0.200 0.000 1.195 192 Q HN 1.312 nan 8.270 nan 0.000 0.386 193 G N 2.638 111.640 108.800 0.336 0.000 2.259 193 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 193 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 193 G C 0.388 175.543 174.900 0.425 0.000 1.001 193 G CA 0.081 45.454 45.100 0.455 0.000 0.627 193 G HN 0.671 nan 8.290 nan 0.000 0.501 194 D N 1.243 121.815 120.400 0.288 0.000 2.348 194 D HA 0.210 4.850 4.640 0.001 0.000 0.211 194 D C 1.277 177.701 176.300 0.207 0.000 0.998 194 D CA 0.661 54.801 54.000 0.232 0.000 0.873 194 D CB 0.159 41.051 40.800 0.153 0.000 0.925 194 D HN 0.345 nan 8.370 nan 0.000 0.524 195 S N -0.208 115.622 115.700 0.216 0.000 2.599 195 S HA 0.205 4.675 4.470 0.001 0.000 0.303 195 S C 1.605 176.255 174.600 0.083 0.000 1.267 195 S CA 0.943 59.262 58.200 0.198 0.000 1.055 195 S CB 0.615 63.999 63.200 0.307 0.000 0.790 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.335 111.164 108.800 0.049 0.000 2.205 196 G HA2 -0.215 3.745 3.960 0.001 0.000 0.261 196 G HA3 -0.215 3.745 3.960 0.001 0.000 0.261 196 G C 0.460 175.410 174.900 0.082 0.000 0.980 196 G CA 0.085 45.194 45.100 0.016 0.000 0.632 196 G HN 1.162 nan 8.290 nan 0.000 0.533 197 G N 0.809 109.683 108.800 0.123 0.000 2.667 197 G HA2 0.551 4.512 3.960 0.001 0.000 0.250 197 G HA3 0.551 4.512 3.960 0.001 0.000 0.250 197 G C -1.629 173.359 174.900 0.146 0.000 1.212 197 G CA -0.103 45.079 45.100 0.138 0.000 0.874 197 G HN 0.375 nan 8.290 nan 0.000 0.561 198 P HA 0.319 nan 4.420 nan 0.000 0.281 198 P C -0.839 176.525 177.300 0.107 0.000 1.249 198 P CA -0.399 62.794 63.100 0.156 0.000 0.810 198 P CB 1.856 33.717 31.700 0.269 0.000 1.008 199 V N 2.990 122.943 119.914 0.065 0.000 2.398 199 V HA 0.168 4.289 4.120 0.001 0.000 0.282 199 V C 0.111 176.212 176.094 0.012 0.000 1.014 199 V CA -0.629 61.666 62.300 -0.009 0.000 0.838 199 V CB 1.775 33.539 31.823 -0.098 0.000 1.018 199 V HN 0.263 nan 8.190 nan 0.000 0.432 200 V N 3.967 123.886 119.914 0.008 0.000 2.398 200 V HA 0.516 4.636 4.120 0.001 0.000 0.286 200 V C -0.130 175.949 176.094 -0.024 0.000 1.026 200 V CA -0.293 61.987 62.300 -0.033 0.000 0.868 200 V CB 1.597 33.380 31.823 -0.067 0.000 0.982 200 V HN 0.966 nan 8.190 nan 0.000 0.443 201 c N 2.512 121.085 118.600 -0.046 0.000 2.482 201 c HA 0.561 5.131 4.570 0.001 0.000 0.317 201 c C 0.865 174.926 174.090 -0.049 0.000 1.197 201 c CA -0.843 55.457 56.329 -0.047 0.000 1.432 201 c CB 0.697 43.162 42.510 -0.075 0.000 2.062 201 c HN 1.001 nan 8.230 nan 0.000 0.471 202 S N 1.005 116.684 115.700 -0.034 0.000 3.581 202 S HA -0.122 4.349 4.470 0.001 0.000 0.354 202 S C 1.230 175.810 174.600 -0.034 0.000 1.059 202 S CA 1.702 59.884 58.200 -0.031 0.000 1.060 202 S CB -1.559 61.618 63.200 -0.038 0.000 0.908 202 S HN 2.568 nan 8.310 nan 0.000 0.475 203 G N -0.733 108.045 108.800 -0.037 0.000 2.148 203 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 203 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 203 G C 0.006 174.855 174.900 -0.085 0.000 0.981 203 G CA 0.938 46.008 45.100 -0.051 0.000 0.670 203 G HN 0.586 nan 8.290 nan 0.000 0.528 210 Q N 2.100 121.914 119.800 0.023 0.000 2.339 210 Q HA 0.484 4.825 4.340 0.001 0.000 0.205 210 Q C 0.666 176.814 176.000 0.248 0.000 0.925 210 Q CA 0.952 56.786 55.803 0.052 0.000 0.898 210 Q CB 1.357 30.052 28.738 -0.072 0.000 1.013 210 Q HN 0.776 nan 8.270 nan 0.000 0.504 211 G N -0.160 108.804 108.800 0.275 0.000 2.708 211 G HA2 0.674 4.634 3.960 0.001 0.000 0.289 211 G HA3 0.674 4.634 3.960 0.001 0.000 0.289 211 G C -1.419 173.602 174.900 0.201 0.000 1.416 211 G CA -0.619 44.687 45.100 0.344 0.000 0.829 211 G HN 0.021 nan 8.290 nan 0.000 0.480 212 I N 0.468 121.164 120.570 0.210 0.000 2.533 212 I HA 0.256 4.426 4.170 0.001 0.000 0.290 212 I C -0.123 176.151 176.117 0.261 0.000 1.056 212 I CA -1.067 60.346 61.300 0.187 0.000 1.057 212 I CB 2.447 40.517 38.000 0.116 0.000 1.240 212 I HN 0.158 nan 8.210 nan 0.000 0.423 213 V N 5.064 125.149 119.914 0.284 0.000 2.452 213 V HA -0.039 4.082 4.120 0.001 0.000 0.286 213 V C 0.876 177.030 176.094 0.100 0.000 0.995 213 V CA 0.745 63.173 62.300 0.213 0.000 1.116 213 V CB 0.526 32.480 31.823 0.217 0.000 0.954 213 V HN 0.972 nan 8.190 nan 0.000 0.473 214 S N 5.309 120.967 115.700 -0.071 0.000 2.942 214 S HA 0.337 4.807 4.470 0.001 0.000 0.220 214 S C 0.208 174.904 174.600 0.160 0.000 0.945 214 S CA 0.087 58.374 58.200 0.144 0.000 0.851 214 S CB 0.458 63.742 63.200 0.140 0.000 0.820 214 S HN 0.881 nan 8.310 nan 0.000 0.624 215 W N -0.314 120.824 121.300 -0.271 0.000 2.962 215 W HA 0.638 5.298 4.660 0.001 0.000 0.405 215 W C -0.185 176.146 176.519 -0.313 0.000 1.121 215 W CA -0.350 56.829 57.345 -0.277 0.000 1.164 215 W CB 0.225 29.523 29.460 -0.271 0.000 1.489 215 W HN 0.611 nan 8.180 nan 0.000 0.599 216 G N 0.157 109.020 108.800 0.106 0.000 2.323 216 G HA2 0.389 4.349 3.960 0.001 0.000 0.291 216 G HA3 0.389 4.349 3.960 0.001 0.000 0.291 216 G C -1.990 173.007 174.900 0.162 0.000 1.278 216 G CA 0.010 45.056 45.100 -0.090 0.000 0.860 216 G HN 0.726 nan 8.290 nan 0.000 0.504 220 c N 0.954 119.582 118.600 0.048 0.000 3.327 220 c HA 0.785 5.355 4.570 0.001 0.000 0.192 220 c C -0.584 173.530 174.090 0.040 0.000 1.603 220 c CA -0.622 55.731 56.329 0.040 0.000 1.222 220 c CB -0.662 41.863 42.510 0.026 0.000 1.981 220 c HN 0.612 nan 8.230 nan 0.000 0.563 221 Q N 0.374 120.203 119.800 0.048 0.000 2.896 221 Q HA 0.135 4.476 4.340 0.001 0.000 0.241 221 Q C -1.086 174.934 176.000 0.034 0.000 0.999 221 Q CA -0.387 55.439 55.803 0.038 0.000 0.912 221 Q CB 0.945 29.708 28.738 0.042 0.000 2.012 221 Q HN 0.601 nan 8.270 nan 0.000 0.489 222 K N 1.924 122.338 120.400 0.023 0.000 2.489 222 K HA 0.030 4.350 4.320 0.001 0.000 0.278 222 K C 0.157 176.754 176.600 -0.004 0.000 1.000 222 K CA 0.459 56.756 56.287 0.016 0.000 1.012 222 K CB 0.238 32.744 32.500 0.010 0.000 0.903 222 K HN 0.606 nan 8.250 nan 0.000 0.485 223 N N 2.221 120.913 118.700 -0.014 0.000 2.708 223 N HA -0.161 4.580 4.740 0.001 0.000 0.251 223 N C -1.211 174.222 175.510 -0.128 0.000 1.123 223 N CA 1.006 54.018 53.050 -0.063 0.000 0.739 223 N CB -0.382 38.064 38.487 -0.068 0.000 1.113 223 N HN 0.555 nan 8.380 nan 0.000 0.561 224 K N 0.035 120.397 120.400 -0.063 0.000 2.842 224 K HA 0.300 4.620 4.320 0.001 0.000 0.176 224 K C -2.348 174.298 176.600 0.077 0.000 1.080 224 K CA -1.100 55.166 56.287 -0.035 0.000 0.954 224 K CB 1.966 34.503 32.500 0.061 0.000 1.203 224 K HN 0.143 nan 8.250 nan 0.000 0.611 225 P HA 0.092 nan 4.420 nan 0.000 0.274 225 P C 0.381 177.711 177.300 0.051 0.000 1.246 225 P CA -0.191 62.957 63.100 0.079 0.000 0.795 225 P CB 0.911 32.644 31.700 0.056 0.000 1.006 226 G N 0.034 108.827 108.800 -0.012 0.000 2.483 226 G HA2 0.414 4.374 3.960 0.001 0.000 0.248 226 G HA3 0.414 4.374 3.960 0.001 0.000 0.248 226 G C -0.517 174.042 174.900 -0.569 0.000 1.248 226 G CA -0.378 44.552 45.100 -0.283 0.000 0.838 226 G HN 0.342 nan 8.290 nan 0.000 0.566 227 V N 1.967 121.244 119.914 -1.061 0.000 2.483 227 V HA 0.496 4.617 4.120 0.001 0.000 0.295 227 V C -0.882 174.449 176.094 -1.271 0.000 1.035 227 V CA -0.608 60.991 62.300 -1.169 0.000 0.896 227 V CB 0.929 31.580 31.823 -1.954 0.000 0.986 227 V HN 0.651 nan 8.190 nan 0.000 0.447 228 Y N 0.534 120.421 120.300 -0.690 0.000 2.499 228 Y HA 0.484 5.034 4.550 0.001 0.000 0.347 228 Y C 0.723 176.378 175.900 -0.409 0.000 0.987 228 Y CA -0.930 56.804 58.100 -0.608 0.000 1.044 228 Y CB 1.852 39.742 38.460 -0.949 0.000 1.245 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.396 116.960 114.554 0.017 0.000 2.870 229 T HA 0.066 4.416 4.350 0.001 0.000 0.300 229 T C -0.005 174.872 174.700 0.295 0.000 0.989 229 T CA -0.428 61.757 62.100 0.142 0.000 1.139 229 T CB 0.137 69.060 68.868 0.091 0.000 0.920 229 T HN 0.366 nan 8.240 nan 0.000 0.537 230 K N 3.917 124.570 120.400 0.421 0.000 2.183 230 K HA 0.212 4.533 4.320 0.001 0.000 0.272 230 K C 1.097 177.961 176.600 0.440 0.000 1.113 230 K CA -0.338 56.251 56.287 0.503 0.000 0.949 230 K CB -0.066 32.672 32.500 0.395 0.000 1.365 230 K HN 0.389 nan 8.250 nan 0.000 0.420 231 V N 3.094 123.238 119.914 0.383 0.000 2.392 231 V HA -0.372 3.748 4.120 0.001 0.000 0.249 231 V C 2.365 178.629 176.094 0.284 0.000 1.059 231 V CA 1.926 64.439 62.300 0.356 0.000 1.051 231 V CB -1.072 30.886 31.823 0.226 0.000 0.658 231 V HN 0.994 nan 8.190 nan 0.000 0.455 232 c N 0.661 119.356 118.600 0.159 0.000 2.403 232 c HA -0.149 4.421 4.570 0.001 0.000 0.282 232 c C 2.270 176.382 174.090 0.037 0.000 1.297 232 c CA 0.928 57.301 56.329 0.074 0.000 1.785 232 c CB -1.716 40.803 42.510 0.015 0.000 1.963 232 c HN 0.591 nan 8.230 nan 0.000 0.507 233 N N 0.020 118.709 118.700 -0.019 0.000 2.463 233 N HA 0.057 4.797 4.740 0.001 0.000 0.181 233 N C 0.775 176.076 175.510 -0.349 0.000 1.078 233 N CA 0.947 53.851 53.050 -0.243 0.000 0.902 233 N CB -0.360 37.858 38.487 -0.448 0.000 0.970 233 N HN 0.782 nan 8.380 nan 0.000 0.451 234 Y N -1.041 119.332 120.300 0.121 0.000 2.481 234 Y HA 0.253 4.804 4.550 0.001 0.000 0.247 234 Y C 1.841 177.886 175.900 0.242 0.000 1.151 234 Y CA -0.294 57.938 58.100 0.221 0.000 1.238 234 Y CB 0.177 38.796 38.460 0.265 0.000 1.179 234 Y HN -0.217 nan 8.280 nan 0.000 0.524 235 V N -0.507 119.552 119.914 0.242 0.000 2.282 235 V HA -0.343 3.777 4.120 0.001 0.000 0.249 235 V C 2.119 178.284 176.094 0.119 0.000 1.057 235 V CA 2.522 64.911 62.300 0.149 0.000 1.032 235 V CB -0.736 31.134 31.823 0.079 0.000 0.645 235 V HN 0.396 nan 8.190 nan 0.000 0.447 236 S N -1.466 114.310 115.700 0.127 0.000 2.356 236 S HA -0.265 4.206 4.470 0.001 0.000 0.223 236 S C 1.496 176.175 174.600 0.133 0.000 1.032 236 S CA 1.866 60.125 58.200 0.099 0.000 1.005 236 S CB -0.525 62.731 63.200 0.094 0.000 0.867 236 S HN 0.790 nan 8.310 nan 0.000 0.449 237 W N 2.448 123.785 121.300 0.062 0.000 2.355 237 W HA -0.075 4.586 4.660 0.001 0.000 0.309 237 W C 1.698 178.221 176.519 0.006 0.000 1.206 237 W CA 1.005 58.389 57.345 0.065 0.000 1.284 237 W CB -0.571 29.004 29.460 0.192 0.000 1.145 237 W HN 0.182 nan 8.180 nan 0.000 0.502 238 I N 0.957 121.485 120.570 -0.070 0.000 2.127 238 I HA -0.393 3.778 4.170 0.001 0.000 0.241 238 I C 2.501 178.368 176.117 -0.417 0.000 1.075 238 I CA 1.988 63.064 61.300 -0.373 0.000 1.334 238 I CB -0.740 37.206 38.000 -0.090 0.000 1.040 238 I HN -0.039 nan 8.210 nan 0.000 0.405 239 K N 0.401 120.667 120.400 -0.223 0.000 2.032 239 K HA -0.236 4.085 4.320 0.001 0.000 0.209 239 K C 2.166 178.624 176.600 -0.236 0.000 1.048 239 K CA 1.565 57.728 56.287 -0.207 0.000 0.927 239 K CB -0.242 32.196 32.500 -0.103 0.000 0.712 239 K HN 0.450 nan 8.250 nan 0.000 0.441 240 Q N -0.129 119.545 119.800 -0.209 0.000 2.119 240 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 240 Q C 2.097 177.934 176.000 -0.272 0.000 0.972 240 Q CA 1.528 57.221 55.803 -0.183 0.000 0.847 240 Q CB -0.047 28.630 28.738 -0.103 0.000 0.903 240 Q HN 0.293 nan 8.270 nan 0.000 0.433 241 T N 2.032 116.307 114.554 -0.465 0.000 2.737 241 T HA -0.117 4.234 4.350 0.001 0.000 0.265 241 T C 1.991 176.367 174.700 -0.542 0.000 1.038 241 T CA 1.416 63.188 62.100 -0.547 0.000 1.144 241 T CB -0.291 68.009 68.868 -0.947 0.000 0.866 241 T HN 0.470 nan 8.240 nan 0.000 0.434 242 I N 0.218 120.333 120.570 -0.758 0.000 2.493 242 I HA 0.071 4.242 4.170 0.001 0.000 0.254 242 I C 2.532 178.454 176.117 -0.325 0.000 1.160 242 I CA 1.197 61.941 61.300 -0.927 0.000 1.445 242 I CB -0.511 36.665 38.000 -1.374 0.000 1.086 242 I HN 0.104 nan 8.210 nan 0.000 0.433 243 A N 0.742 123.417 122.820 -0.241 0.000 2.066 243 A HA 0.037 4.357 4.320 0.001 0.000 0.218 243 A C 2.143 179.699 177.584 -0.047 0.000 1.157 243 A CA 1.389 53.365 52.037 -0.102 0.000 0.670 243 A CB -0.428 18.514 19.000 -0.097 0.000 0.804 243 A HN 0.513 nan 8.150 nan 0.000 0.453 244 S N 0.061 115.721 115.700 -0.067 0.000 2.568 244 S HA 0.228 4.698 4.470 0.001 0.000 0.232 244 S C 0.254 174.874 174.600 0.033 0.000 0.975 244 S CA -0.582 57.607 58.200 -0.019 0.000 0.949 244 S CB -0.055 63.122 63.200 -0.038 0.000 0.829 244 S HN 0.579 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.760 118.700 0.101 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.178 53.050 0.213 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667