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 1xjt_1_A DATA FIRST_RESID 9 DATA SEQUENCE GGAIcAIAVX ITIVXGNGNV RTNQAGLELI GNAEGcRRDP YXCPAGVWTD DATA SEQUENCE GIGNTHGVTP GVRKTDQQIA ADWEKNILIA ERcINQHFRG KDXPDNAFSA DATA SEQUENCE XTSAAFNXGc NSLRTYYSKA RGXRVETSIH KWAQKGEWVN XcNHLPDFVN DATA SEQUENCE SNGVPLRGLK IRREKERQLc LTGLVNEH 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.896 174.900 -0.006 0.000 0.946 9 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 10 G N -1.709 107.088 108.800 -0.006 0.000 2.719 10 G HA2 0.723 4.680 3.960 -0.004 0.000 0.284 10 G HA3 0.723 4.680 3.960 -0.004 0.000 0.284 10 G C 0.005 174.902 174.900 -0.005 0.000 1.488 10 G CA 0.688 45.784 45.100 -0.006 0.000 1.139 10 G HN 1.765 nan 8.290 nan 0.000 0.552 11 A N 2.746 125.562 122.820 -0.006 0.000 2.150 11 A HA 0.472 4.790 4.320 -0.004 0.000 0.191 11 A C 0.676 178.257 177.584 -0.005 0.000 1.591 11 A CA 0.109 52.145 52.037 -0.002 0.000 1.142 11 A CB 0.101 19.101 19.000 0.000 0.000 1.326 11 A HN 0.576 nan 8.150 nan 0.000 0.470 12 I N 2.395 122.955 120.570 -0.016 0.000 2.441 12 I HA 0.237 4.404 4.170 -0.004 0.000 0.287 12 I C 0.384 176.487 176.117 -0.023 0.000 1.049 12 I CA -0.735 60.550 61.300 -0.025 0.000 1.381 12 I CB 0.872 38.851 38.000 -0.036 0.000 1.409 12 I HN 0.497 nan 8.210 nan 0.000 0.523 13 c N 3.422 122.004 118.600 -0.029 0.000 2.354 13 c HA 0.876 5.444 4.570 -0.004 0.000 0.381 13 c C 0.515 174.579 174.090 -0.045 0.000 1.240 13 c CA -0.983 55.328 56.329 -0.031 0.000 2.089 13 c CB 0.863 43.356 42.510 -0.029 0.000 2.234 13 c HN 0.840 nan 8.230 nan 0.000 0.544 14 A N 0.665 123.463 122.820 -0.037 0.000 2.252 14 A HA 0.600 4.918 4.320 -0.004 0.000 0.309 14 A C 0.730 178.282 177.584 -0.052 0.000 1.285 14 A CA -0.629 51.387 52.037 -0.035 0.000 0.900 14 A CB -0.178 18.814 19.000 -0.014 0.000 1.157 14 A HN 0.859 nan 8.150 nan 0.000 0.536 15 I N 2.525 123.049 120.570 -0.076 0.000 2.179 15 I HA -0.309 3.858 4.170 -0.004 0.000 0.242 15 I C 2.851 178.968 176.117 -0.001 0.000 1.088 15 I CA 1.833 63.070 61.300 -0.105 0.000 1.357 15 I CB -0.211 37.721 38.000 -0.113 0.000 1.051 15 I HN 0.729 nan 8.210 nan 0.000 0.409 16 A N 0.342 123.171 122.820 0.015 0.000 1.917 16 A HA -0.109 4.208 4.320 -0.004 0.000 0.219 16 A C 1.580 179.197 177.584 0.055 0.000 1.182 16 A CA 1.238 53.300 52.037 0.042 0.000 0.633 16 A CB -0.983 18.031 19.000 0.024 0.000 0.819 16 A HN 0.188 nan 8.150 nan 0.000 0.448 20 T N 0.722 115.335 114.554 0.098 0.000 2.788 20 T HA -0.057 4.291 4.350 -0.004 0.000 0.268 20 T C 1.700 176.435 174.700 0.058 0.000 1.044 20 T CA 1.476 63.613 62.100 0.061 0.000 1.139 20 T CB -0.406 68.491 68.868 0.048 0.000 0.867 20 T HN 0.313 nan 8.240 nan 0.000 0.454 21 I N 0.958 121.575 120.570 0.078 0.000 2.202 21 I HA -0.021 4.147 4.170 -0.004 0.000 0.242 21 I C 1.609 177.762 176.117 0.060 0.000 1.091 21 I CA 0.407 61.749 61.300 0.070 0.000 1.368 21 I CB -0.349 37.704 38.000 0.088 0.000 1.058 21 I HN 0.162 nan 8.210 nan 0.000 0.410 25 N N 1.237 119.940 118.700 0.005 0.000 2.309 25 N HA 0.109 4.846 4.740 -0.004 0.000 0.182 25 N C 1.870 177.377 175.510 -0.005 0.000 1.018 25 N CA 1.763 54.815 53.050 0.004 0.000 0.876 25 N CB -0.135 38.357 38.487 0.008 0.000 0.972 25 N HN 1.031 nan 8.380 nan 0.000 0.434 26 G N 0.088 108.880 108.800 -0.013 0.000 2.136 26 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.242 26 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.242 26 G C 0.807 175.693 174.900 -0.023 0.000 0.989 26 G CA 0.396 45.484 45.100 -0.019 0.000 0.682 26 G HN 0.316 nan 8.290 nan 0.000 0.522 27 N N -0.599 118.088 118.700 -0.022 0.000 2.428 27 N HA 0.089 4.826 4.740 -0.004 0.000 0.181 27 N C 1.532 177.026 175.510 -0.027 0.000 1.028 27 N CA 1.179 54.216 53.050 -0.022 0.000 0.877 27 N CB -0.007 38.472 38.487 -0.013 0.000 1.064 27 N HN 0.945 nan 8.380 nan 0.000 0.434 28 V N 0.620 120.512 119.914 -0.037 0.000 2.614 28 V HA 0.281 4.398 4.120 -0.004 0.000 0.291 28 V C 1.495 177.573 176.094 -0.027 0.000 1.049 28 V CA -0.424 61.857 62.300 -0.032 0.000 1.038 28 V CB 1.721 33.493 31.823 -0.084 0.000 0.980 28 V HN 0.115 nan 8.190 nan 0.000 0.481 29 R N 2.553 123.058 120.500 0.009 0.000 2.127 29 R HA 0.027 4.365 4.340 -0.004 0.000 0.217 29 R C 1.329 177.660 176.300 0.052 0.000 1.074 29 R CA 0.966 57.043 56.100 -0.038 0.000 0.991 29 R CB -0.212 29.932 30.300 -0.261 0.000 0.895 29 R HN 1.013 nan 8.270 nan 0.000 0.450 30 T N 1.155 115.800 114.554 0.152 0.000 2.946 30 T HA -0.023 4.324 4.350 -0.004 0.000 0.311 30 T C 0.086 174.787 174.700 0.002 0.000 1.063 30 T CA -0.588 61.577 62.100 0.109 0.000 1.139 30 T CB 0.462 69.338 68.868 0.013 0.000 0.994 30 T HN 0.405 nan 8.240 nan 0.000 0.547 31 N N 2.539 121.244 118.700 0.009 0.000 2.379 31 N HA 0.135 4.873 4.740 -0.004 0.000 0.260 31 N C 1.133 176.630 175.510 -0.021 0.000 1.254 31 N CA -0.607 52.436 53.050 -0.011 0.000 0.958 31 N CB 0.255 38.740 38.487 -0.003 0.000 1.208 31 N HN 0.777 nan 8.380 nan 0.000 0.532 32 Q N -0.025 119.768 119.800 -0.011 0.000 2.062 32 Q HA -0.217 4.121 4.340 -0.004 0.000 0.209 32 Q C 1.784 177.789 176.000 0.009 0.000 0.996 32 Q CA 2.957 58.761 55.803 0.003 0.000 0.859 32 Q CB -0.853 27.890 28.738 0.008 0.000 0.920 32 Q HN 0.758 nan 8.270 nan 0.000 0.415 33 A N -0.136 122.686 122.820 0.003 0.000 1.908 33 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 33 A C 2.325 179.908 177.584 -0.002 0.000 1.181 33 A CA 1.773 53.812 52.037 0.004 0.000 0.627 33 A CB -1.511 17.489 19.000 0.000 0.000 0.818 33 A HN 0.620 nan 8.150 nan 0.000 0.445 34 G N -0.269 108.521 108.800 -0.017 0.000 2.418 34 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.217 34 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.217 34 G C 1.551 176.422 174.900 -0.048 0.000 1.158 34 G CA 1.023 46.098 45.100 -0.042 0.000 0.771 34 G HN 0.442 nan 8.290 nan 0.000 0.545 35 L N 0.001 121.199 121.223 -0.042 0.000 2.093 35 L HA -0.009 4.328 4.340 -0.004 0.000 0.208 35 L C 2.842 179.825 176.870 0.188 0.000 1.085 35 L CA 1.069 55.911 54.840 0.004 0.000 0.755 35 L CB -0.431 41.590 42.059 -0.064 0.000 0.904 35 L HN 0.264 nan 8.230 nan 0.000 0.435 36 E N 0.287 120.551 120.200 0.106 0.000 2.077 36 E HA -0.260 4.088 4.350 -0.004 0.000 0.193 36 E C 2.273 178.907 176.600 0.057 0.000 0.989 36 E CA 1.172 57.623 56.400 0.086 0.000 0.800 36 E CB -0.131 29.597 29.700 0.047 0.000 0.746 36 E HN 0.397 nan 8.360 nan 0.000 0.452 37 L N 0.868 122.110 121.223 0.031 0.000 1.994 37 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 37 L C 2.298 179.174 176.870 0.010 0.000 1.071 37 L CA 1.211 56.057 54.840 0.011 0.000 0.745 37 L CB -0.105 41.950 42.059 -0.006 0.000 0.892 37 L HN 0.147 nan 8.230 nan 0.000 0.431 38 I N -0.547 120.024 120.570 0.001 0.000 2.226 38 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 38 I C 2.507 178.640 176.117 0.027 0.000 1.100 38 I CA 1.367 62.642 61.300 -0.041 0.000 1.374 38 I CB -0.916 36.970 38.000 -0.190 0.000 1.057 38 I HN 0.390 nan 8.210 nan 0.000 0.413 39 G N 0.601 109.468 108.800 0.112 0.000 2.404 39 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.215 39 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.215 39 G C 1.367 176.216 174.900 -0.085 0.000 1.174 39 G CA 0.976 46.026 45.100 -0.083 0.000 0.780 39 G HN 0.400 nan 8.290 nan 0.000 0.537 40 N N 0.822 119.506 118.700 -0.027 0.000 2.188 40 N HA 0.047 4.785 4.740 -0.004 0.000 0.184 40 N C 2.480 177.983 175.510 -0.012 0.000 1.018 40 N CA 0.883 53.919 53.050 -0.024 0.000 0.858 40 N CB -0.135 38.346 38.487 -0.009 0.000 0.989 40 N HN 0.340 nan 8.380 nan 0.000 0.426 41 A N 1.443 124.266 122.820 0.004 0.000 1.883 41 A HA -0.188 4.129 4.320 -0.004 0.000 0.217 41 A C 2.001 179.607 177.584 0.036 0.000 1.186 41 A CA 1.434 53.486 52.037 0.025 0.000 0.624 41 A CB -0.286 18.739 19.000 0.042 0.000 0.822 41 A HN 0.169 nan 8.150 nan 0.000 0.444 42 E N -1.006 119.216 120.200 0.036 0.000 2.122 42 E HA 0.254 4.602 4.350 -0.004 0.000 0.190 42 E C 1.326 177.943 176.600 0.027 0.000 0.977 42 E CA 0.807 57.247 56.400 0.066 0.000 0.820 42 E CB -0.684 29.064 29.700 0.080 0.000 0.770 42 E HN 0.825 nan 8.360 nan 0.000 0.462 43 G N 0.459 109.235 108.800 -0.040 0.000 2.829 43 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.628 43 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.628 43 G C -0.543 174.303 174.900 -0.090 0.000 1.412 43 G CA -0.304 44.756 45.100 -0.067 0.000 0.864 43 G HN 0.384 nan 8.290 nan 0.000 0.544 44 c N 1.409 119.955 118.600 -0.090 0.000 2.431 44 c HA 0.909 5.477 4.570 -0.004 0.000 0.321 44 c C -0.456 173.615 174.090 -0.031 0.000 1.202 44 c CA -0.891 55.383 56.329 -0.092 0.000 1.398 44 c CB 0.967 43.389 42.510 -0.147 0.000 2.047 44 c HN 0.891 nan 8.230 nan 0.000 0.465 45 R N 4.604 125.122 120.500 0.031 0.000 2.515 45 R HA 0.332 4.670 4.340 -0.004 0.000 0.291 45 R C 0.568 176.916 176.300 0.080 0.000 1.046 45 R CA -0.485 55.659 56.100 0.074 0.000 0.914 45 R CB 1.365 31.779 30.300 0.189 0.000 1.191 45 R HN 0.840 nan 8.270 nan 0.000 0.435 46 R N 0.144 120.673 120.500 0.047 0.000 2.193 46 R HA 0.045 4.383 4.340 -0.004 0.000 0.213 46 R C -0.381 175.947 176.300 0.047 0.000 1.055 46 R CA 0.685 56.806 56.100 0.037 0.000 0.995 46 R CB 0.382 30.692 30.300 0.017 0.000 0.893 46 R HN 0.424 nan 8.270 nan 0.000 0.459 47 D N 1.505 121.951 120.400 0.077 0.000 2.274 47 D HA 0.206 4.844 4.640 -0.004 0.000 0.239 47 D C -2.399 174.008 176.300 0.178 0.000 1.104 47 D CA -2.033 52.018 54.000 0.085 0.000 0.840 47 D CB 1.489 42.335 40.800 0.077 0.000 1.100 47 D HN -0.134 nan 8.370 nan 0.000 0.477 48 P HA 0.036 nan 4.420 nan 0.000 0.265 48 P C -0.795 176.805 177.300 0.500 0.000 1.193 48 P CA 0.268 63.477 63.100 0.182 0.000 0.765 48 P CB 0.095 31.756 31.700 -0.065 0.000 0.823 52 P HA 0.477 nan 4.420 nan 0.000 0.275 52 P C -0.330 176.935 177.300 -0.058 0.000 1.228 52 P CA 0.875 63.944 63.100 -0.051 0.000 0.786 52 P CB 0.404 32.089 31.700 -0.025 0.000 0.927 53 A N 2.070 124.853 122.820 -0.062 0.000 2.546 53 A HA 0.026 4.344 4.320 -0.004 0.000 0.295 53 A C 0.861 178.387 177.584 -0.097 0.000 1.455 53 A CA 0.228 52.227 52.037 -0.063 0.000 0.730 53 A CB -2.154 16.820 19.000 -0.043 0.000 1.111 53 A HN 0.847 nan 8.150 nan 0.000 0.411 54 G N -0.284 108.435 108.800 -0.135 0.000 2.305 54 G HA2 0.499 4.457 3.960 -0.004 0.000 0.281 54 G HA3 0.499 4.457 3.960 -0.004 0.000 0.281 54 G C -0.083 174.661 174.900 -0.260 0.000 1.085 54 G CA 0.736 45.696 45.100 -0.234 0.000 1.211 54 G HN 1.638 nan 8.290 nan 0.000 0.421 55 V N 4.749 124.510 119.914 -0.254 0.000 2.577 55 V HA 0.462 4.580 4.120 -0.004 0.000 0.303 55 V C -0.548 175.418 176.094 -0.213 0.000 1.042 55 V CA -1.306 60.874 62.300 -0.200 0.000 0.872 55 V CB 1.423 33.203 31.823 -0.072 0.000 0.998 55 V HN 0.784 nan 8.190 nan 0.000 0.423 56 W N 3.821 125.071 121.300 -0.082 0.000 2.231 56 W HA 0.324 4.981 4.660 -0.004 0.000 0.341 56 W C 0.642 177.049 176.519 -0.188 0.000 1.298 56 W CA 0.441 57.711 57.345 -0.126 0.000 1.266 56 W CB 0.486 29.893 29.460 -0.088 0.000 1.172 56 W HN 0.453 nan 8.180 nan 0.000 0.568 57 T N 3.206 117.732 114.554 -0.046 0.000 2.863 57 T HA 0.291 4.639 4.350 -0.004 0.000 0.285 57 T C -1.022 173.557 174.700 -0.202 0.000 1.009 57 T CA -0.786 61.155 62.100 -0.265 0.000 0.989 57 T CB 1.662 70.120 68.868 -0.683 0.000 1.004 57 T HN 0.121 nan 8.240 nan 0.000 0.455 58 D N -0.121 120.232 120.400 -0.078 0.000 2.414 58 D HA 0.684 5.322 4.640 -0.004 0.000 0.241 58 D C 1.229 177.557 176.300 0.048 0.000 1.008 58 D CA 0.520 54.524 54.000 0.007 0.000 1.001 58 D CB 1.279 42.092 40.800 0.021 0.000 1.277 58 D HN 0.696 nan 8.370 nan 0.000 0.538 59 G N 0.550 109.387 108.800 0.061 0.000 2.700 59 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.350 59 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.350 59 G C 0.300 175.198 174.900 -0.004 0.000 1.250 59 G CA 0.659 45.773 45.100 0.024 0.000 0.978 59 G HN 0.563 nan 8.290 nan 0.000 0.551 60 I N 2.350 122.863 120.570 -0.095 0.000 2.417 60 I HA 0.466 4.633 4.170 -0.004 0.000 0.283 60 I C 1.324 177.477 176.117 0.060 0.000 1.121 60 I CA 0.591 61.772 61.300 -0.198 0.000 1.211 60 I CB 0.264 37.768 38.000 -0.827 0.000 1.492 60 I HN 1.375 nan 8.210 nan 0.000 0.522 61 G N 3.393 112.272 108.800 0.132 0.000 2.198 61 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.260 61 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.260 61 G C 0.042 175.021 174.900 0.132 0.000 1.025 61 G CA 0.181 45.388 45.100 0.179 0.000 0.769 61 G HN 0.653 nan 8.290 nan 0.000 0.507 62 N N -0.035 118.728 118.700 0.104 0.000 2.499 62 N HA 0.534 5.272 4.740 -0.004 0.000 0.281 62 N C 1.278 176.810 175.510 0.036 0.000 1.098 62 N CA 0.541 53.646 53.050 0.091 0.000 0.979 62 N CB 0.827 39.393 38.487 0.131 0.000 1.121 62 N HN 0.267 nan 8.380 nan 0.000 0.466 63 T N -0.837 113.742 114.554 0.043 0.000 3.145 63 T HA 0.077 4.425 4.350 -0.004 0.000 0.281 63 T C 0.013 174.761 174.700 0.081 0.000 1.003 63 T CA -0.301 61.821 62.100 0.036 0.000 0.901 63 T CB -0.630 68.242 68.868 0.006 0.000 1.112 63 T HN 0.614 nan 8.240 nan 0.000 0.535 64 H N 0.836 119.910 119.070 0.007 0.000 2.457 64 H HA 0.482 5.036 4.556 -0.003 0.000 0.335 64 H C 0.958 176.296 175.328 0.017 0.000 1.115 64 H CA 0.376 56.431 56.048 0.011 0.000 1.219 64 H CB 1.168 30.934 29.762 0.007 0.000 1.471 64 H HN 0.387 nan 8.280 nan 0.000 0.491 65 G N 3.706 112.130 108.800 -0.627 0.000 2.246 65 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.273 65 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.273 65 G C -0.104 174.663 174.900 -0.221 0.000 1.055 65 G CA 0.503 45.295 45.100 -0.515 0.000 0.851 65 G HN 0.685 nan 8.290 nan 0.000 0.500 66 V N 0.555 120.391 119.914 -0.130 0.000 2.370 66 V HA 0.853 4.971 4.120 -0.004 0.000 0.283 66 V C 0.282 176.315 176.094 -0.102 0.000 1.023 66 V CA 0.476 62.731 62.300 -0.075 0.000 0.857 66 V CB 1.834 33.660 31.823 0.005 0.000 0.985 66 V HN 0.894 nan 8.190 nan 0.000 0.443 67 T N 8.208 122.668 114.554 -0.158 0.000 2.815 67 T HA 0.584 4.932 4.350 -0.004 0.000 0.289 67 T C -2.829 171.651 174.700 -0.367 0.000 1.000 67 T CA -1.911 60.053 62.100 -0.226 0.000 0.958 67 T CB 1.606 70.380 68.868 -0.156 0.000 0.944 67 T HN 0.602 nan 8.240 nan 0.000 0.442 68 P HA 0.186 nan 4.420 nan 0.000 0.263 68 P C 1.090 178.100 177.300 -0.483 0.000 1.168 68 P CA 1.372 63.910 63.100 -0.937 0.000 0.759 68 P CB 0.201 31.219 31.700 -1.137 0.000 0.782 69 G N 1.243 109.807 108.800 -0.392 0.000 2.184 69 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.264 69 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.264 69 G C -0.013 174.798 174.900 -0.148 0.000 0.975 69 G CA 0.050 45.024 45.100 -0.210 0.000 0.642 69 G HN 0.537 nan 8.290 nan 0.000 0.536 70 V N 1.463 121.280 119.914 -0.162 0.000 2.311 70 V HA 0.480 4.598 4.120 -0.004 0.000 0.275 70 V C 0.811 176.859 176.094 -0.077 0.000 1.022 70 V CA -0.792 61.443 62.300 -0.108 0.000 0.830 70 V CB 1.353 33.109 31.823 -0.112 0.000 1.012 70 V HN 0.404 nan 8.190 nan 0.000 0.452 71 R N 4.243 124.713 120.500 -0.051 0.000 2.265 71 R HA 0.378 4.716 4.340 -0.004 0.000 0.314 71 R C -0.179 176.110 176.300 -0.018 0.000 1.053 71 R CA -0.428 55.656 56.100 -0.027 0.000 0.931 71 R CB 0.712 31.001 30.300 -0.020 0.000 1.024 71 R HN 0.627 nan 8.270 nan 0.000 0.457 72 K N 1.924 122.319 120.400 -0.008 0.000 2.098 72 K HA 0.193 4.511 4.320 -0.004 0.000 0.261 72 K C -0.112 176.493 176.600 0.007 0.000 0.987 72 K CA -0.558 55.729 56.287 -0.000 0.000 0.916 72 K CB 1.407 33.912 32.500 0.008 0.000 1.039 72 K HN 0.601 nan 8.250 nan 0.000 0.455 73 T N 1.185 115.745 114.554 0.011 0.000 2.854 73 T HA -0.093 4.255 4.350 -0.004 0.000 0.336 73 T C 0.747 175.461 174.700 0.023 0.000 1.095 73 T CA -0.229 61.881 62.100 0.016 0.000 1.118 73 T CB 0.264 69.145 68.868 0.022 0.000 1.025 73 T HN 0.526 nan 8.240 nan 0.000 0.549 74 D N 0.126 120.539 120.400 0.022 0.000 2.117 74 D HA -0.085 4.553 4.640 -0.004 0.000 0.198 74 D C 2.168 178.495 176.300 0.044 0.000 0.982 74 D CA 1.159 55.175 54.000 0.028 0.000 0.828 74 D CB -0.158 40.656 40.800 0.023 0.000 0.967 74 D HN 0.740 nan 8.370 nan 0.000 0.464 75 Q N -0.130 119.696 119.800 0.044 0.000 2.172 75 Q HA -0.190 4.148 4.340 -0.004 0.000 0.200 75 Q C 1.960 178.000 176.000 0.066 0.000 0.964 75 Q CA 1.082 56.918 55.803 0.056 0.000 0.855 75 Q CB 0.091 28.855 28.738 0.045 0.000 0.918 75 Q HN 0.066 nan 8.270 nan 0.000 0.444 76 Q N 0.831 120.664 119.800 0.055 0.000 2.119 76 Q HA -0.157 4.181 4.340 -0.004 0.000 0.201 76 Q C 1.863 177.913 176.000 0.083 0.000 0.972 76 Q CA 1.778 57.618 55.803 0.062 0.000 0.847 76 Q CB -0.353 28.410 28.738 0.042 0.000 0.903 76 Q HN 0.670 nan 8.270 nan 0.000 0.433 77 I N -2.130 118.485 120.570 0.076 0.000 2.546 77 I HA 0.085 4.253 4.170 -0.004 0.000 0.255 77 I C 1.950 178.160 176.117 0.154 0.000 1.163 77 I CA 1.371 62.725 61.300 0.089 0.000 1.457 77 I CB -0.382 37.643 38.000 0.042 0.000 1.092 77 I HN 0.125 nan 8.210 nan 0.000 0.434 78 A N 1.269 124.187 122.820 0.163 0.000 1.929 78 A HA 0.173 4.491 4.320 -0.004 0.000 0.216 78 A C 2.559 180.282 177.584 0.231 0.000 1.176 78 A CA 1.344 53.529 52.037 0.246 0.000 0.628 78 A CB -1.035 18.076 19.000 0.186 0.000 0.816 78 A HN 0.582 nan 8.150 nan 0.000 0.444 79 A N 0.599 123.515 122.820 0.160 0.000 1.865 79 A HA -0.221 4.096 4.320 -0.004 0.000 0.217 79 A C 1.761 179.445 177.584 0.166 0.000 1.191 79 A CA 2.039 54.156 52.037 0.133 0.000 0.623 79 A CB -0.766 18.295 19.000 0.102 0.000 0.826 79 A HN 0.437 nan 8.150 nan 0.000 0.444 80 D N -1.554 118.960 120.400 0.190 0.000 2.116 80 D HA -0.191 4.447 4.640 -0.004 0.000 0.193 80 D C 1.547 178.032 176.300 0.308 0.000 0.998 80 D CA 1.335 55.470 54.000 0.225 0.000 0.836 80 D CB -0.428 40.495 40.800 0.205 0.000 0.951 80 D HN 0.697 nan 8.370 nan 0.000 0.449 81 W N 2.099 123.473 121.300 0.122 0.000 2.379 81 W HA -0.078 4.580 4.660 -0.003 0.000 0.307 81 W C 2.269 178.883 176.519 0.158 0.000 1.200 81 W CA 1.237 58.681 57.345 0.164 0.000 1.297 81 W CB -0.700 28.832 29.460 0.120 0.000 1.140 81 W HN 0.043 nan 8.180 nan 0.000 0.507 82 E N 0.300 120.604 120.200 0.174 0.000 2.065 82 E HA -0.347 4.001 4.350 -0.004 0.000 0.201 82 E C 2.267 178.888 176.600 0.035 0.000 1.016 82 E CA 2.253 58.659 56.400 0.009 0.000 0.818 82 E CB -0.411 29.310 29.700 0.036 0.000 0.749 82 E HN 0.203 nan 8.360 nan 0.000 0.453 83 K N 0.037 120.485 120.400 0.080 0.000 2.063 83 K HA -0.184 4.134 4.320 -0.004 0.000 0.208 83 K C 1.910 178.531 176.600 0.035 0.000 1.048 83 K CA 1.636 57.948 56.287 0.042 0.000 0.928 83 K CB -0.020 32.500 32.500 0.032 0.000 0.713 83 K HN 0.111 nan 8.250 nan 0.000 0.442 84 N N 0.873 119.629 118.700 0.094 0.000 2.188 84 N HA -0.111 4.627 4.740 -0.004 0.000 0.184 84 N C 1.923 177.516 175.510 0.139 0.000 1.018 84 N CA 1.184 54.268 53.050 0.057 0.000 0.858 84 N CB -0.169 38.355 38.487 0.061 0.000 0.989 84 N HN 0.247 nan 8.380 nan 0.000 0.426 85 I N 1.214 121.905 120.570 0.200 0.000 2.163 85 I HA -0.251 3.916 4.170 -0.004 0.000 0.243 85 I C 2.107 178.253 176.117 0.049 0.000 1.085 85 I CA 0.954 62.317 61.300 0.105 0.000 1.347 85 I CB -0.257 37.625 38.000 -0.196 0.000 1.044 85 I HN 0.047 nan 8.210 nan 0.000 0.408 86 L N 0.203 121.440 121.223 0.024 0.000 2.083 86 L HA -0.204 4.134 4.340 -0.004 0.000 0.209 86 L C 2.507 179.398 176.870 0.035 0.000 1.083 86 L CA 1.299 56.156 54.840 0.029 0.000 0.752 86 L CB -0.433 41.636 42.059 0.016 0.000 0.899 86 L HN 0.231 nan 8.230 nan 0.000 0.433 87 I N -0.041 120.540 120.570 0.019 0.000 2.163 87 I HA -0.321 3.847 4.170 -0.004 0.000 0.243 87 I C 2.799 178.931 176.117 0.025 0.000 1.085 87 I CA 1.341 62.647 61.300 0.009 0.000 1.347 87 I CB -0.467 37.515 38.000 -0.030 0.000 1.044 87 I HN 0.215 nan 8.210 nan 0.000 0.408 88 A N 0.318 123.156 122.820 0.031 0.000 1.902 88 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 88 A C 2.220 179.796 177.584 -0.014 0.000 1.181 88 A CA 1.576 53.627 52.037 0.024 0.000 0.623 88 A CB -0.560 18.496 19.000 0.092 0.000 0.818 88 A HN 0.447 nan 8.150 nan 0.000 0.443 89 E N -0.760 119.444 120.200 0.007 0.000 2.110 89 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 89 E C 2.274 178.960 176.600 0.144 0.000 0.988 89 E CA 1.098 57.540 56.400 0.070 0.000 0.804 89 E CB -0.184 29.657 29.700 0.236 0.000 0.745 89 E HN 0.580 nan 8.360 nan 0.000 0.458 90 R N 0.584 121.147 120.500 0.105 0.000 2.105 90 R HA -0.169 4.169 4.340 -0.004 0.000 0.239 90 R C 2.565 178.937 176.300 0.120 0.000 1.135 90 R CA 1.447 57.605 56.100 0.097 0.000 0.967 90 R CB -0.509 29.830 30.300 0.065 0.000 0.861 90 R HN 0.283 nan 8.270 nan 0.000 0.442 91 c N 0.287 118.972 118.600 0.141 0.000 2.432 91 c HA -0.087 4.481 4.570 -0.004 0.000 0.277 91 c C 2.472 176.770 174.090 0.347 0.000 1.249 91 c CA 0.468 56.950 56.329 0.255 0.000 1.725 91 c CB -0.883 41.741 42.510 0.190 0.000 2.028 91 c HN 0.511 nan 8.230 nan 0.000 0.477 92 I N 1.954 122.650 120.570 0.211 0.000 2.252 92 I HA -0.100 4.068 4.170 -0.004 0.000 0.245 92 I C 2.268 178.578 176.117 0.322 0.000 1.102 92 I CA 1.487 62.932 61.300 0.242 0.000 1.385 92 I CB -1.765 36.149 38.000 -0.143 0.000 1.064 92 I HN 0.476 nan 8.210 nan 0.000 0.414 93 N N 0.899 119.760 118.700 0.268 0.000 2.106 93 N HA -0.155 4.583 4.740 -0.004 0.000 0.188 93 N C 1.848 177.404 175.510 0.077 0.000 1.029 93 N CA 1.124 54.294 53.050 0.200 0.000 0.848 93 N CB -0.281 38.300 38.487 0.158 0.000 1.007 93 N HN 0.499 nan 8.380 nan 0.000 0.423 94 Q N -0.596 119.191 119.800 -0.021 0.000 2.167 94 Q HA -0.054 4.284 4.340 -0.004 0.000 0.202 94 Q C 0.768 176.515 176.000 -0.422 0.000 0.970 94 Q CA 0.985 56.618 55.803 -0.283 0.000 0.855 94 Q CB 0.067 28.521 28.738 -0.474 0.000 0.911 94 Q HN 0.565 nan 8.270 nan 0.000 0.438 95 H N -2.725 116.392 119.070 0.080 0.000 3.170 95 H HA 0.171 4.725 4.556 -0.005 0.000 0.264 95 H C 0.057 175.086 175.328 -0.498 0.000 1.113 95 H CA 0.209 56.172 56.048 -0.140 0.000 1.194 95 H CB 0.790 30.445 29.762 -0.177 0.000 1.553 95 H HN 0.150 nan 8.280 nan 0.000 0.538 96 F N 0.182 120.247 119.950 0.192 0.000 2.815 96 F HA 0.316 4.842 4.527 -0.002 0.000 0.323 96 F C 0.545 176.457 175.800 0.187 0.000 1.151 96 F CA -0.330 57.761 58.000 0.151 0.000 1.191 96 F CB 0.605 39.699 39.000 0.156 0.000 1.069 96 F HN -0.231 nan 8.300 nan 0.000 0.514 97 R N 0.004 120.649 120.500 0.241 0.000 3.422 97 R HA -0.205 4.133 4.340 -0.004 0.000 0.267 97 R C 1.604 178.045 176.300 0.235 0.000 1.074 97 R CA 0.319 56.570 56.100 0.251 0.000 0.718 97 R CB -1.957 28.559 30.300 0.359 0.000 1.157 97 R HN 0.599 nan 8.270 nan 0.000 0.440 98 G N 0.942 109.887 108.800 0.242 0.000 2.450 98 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.220 98 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.220 98 G C 1.245 176.190 174.900 0.076 0.000 1.130 98 G CA 0.790 46.069 45.100 0.299 0.000 0.760 98 G HN 0.333 nan 8.290 nan 0.000 0.557 99 K N 0.395 120.814 120.400 0.033 0.000 2.283 99 K HA -0.001 4.316 4.320 -0.004 0.000 0.202 99 K C 0.258 176.825 176.600 -0.054 0.000 1.048 99 K CA 0.597 56.848 56.287 -0.060 0.000 0.948 99 K CB 0.024 32.511 32.500 -0.022 0.000 0.742 99 K HN 0.321 nan 8.250 nan 0.000 0.458 103 D N -0.670 119.677 120.400 -0.088 0.000 2.117 103 D HA -0.124 4.513 4.640 -0.004 0.000 0.197 103 D C 1.364 177.683 176.300 0.032 0.000 0.987 103 D CA 1.248 55.232 54.000 -0.026 0.000 0.829 103 D CB -0.060 40.715 40.800 -0.042 0.000 0.961 103 D HN 0.265 nan 8.370 nan 0.000 0.460 104 N N 0.453 119.149 118.700 -0.006 0.000 2.106 104 N HA -0.091 4.647 4.740 -0.004 0.000 0.188 104 N C 1.736 177.242 175.510 -0.007 0.000 1.029 104 N CA 1.283 54.332 53.050 -0.002 0.000 0.848 104 N CB -0.387 38.096 38.487 -0.007 0.000 1.007 104 N HN 0.121 nan 8.380 nan 0.000 0.423 105 A N 0.665 123.468 122.820 -0.029 0.000 1.877 105 A HA -0.146 4.172 4.320 -0.004 0.000 0.216 105 A C 2.152 179.712 177.584 -0.040 0.000 1.186 105 A CA 1.083 53.095 52.037 -0.042 0.000 0.620 105 A CB -1.049 17.892 19.000 -0.097 0.000 0.822 105 A HN 0.316 nan 8.150 nan 0.000 0.443 106 F N 1.421 121.272 119.950 -0.165 0.000 2.126 106 F HA -0.175 4.349 4.527 -0.005 0.000 0.299 106 F C 2.510 178.251 175.800 -0.099 0.000 1.096 106 F CA 1.977 59.894 58.000 -0.139 0.000 1.255 106 F CB -0.238 38.674 39.000 -0.147 0.000 0.997 106 F HN 0.201 nan 8.300 nan 0.000 0.479 107 S N 0.516 116.227 115.700 0.017 0.000 2.383 107 S HA 0.050 4.517 4.470 -0.004 0.000 0.227 107 S C 1.334 175.848 174.600 -0.143 0.000 1.026 107 S CA 0.444 58.605 58.200 -0.065 0.000 0.981 107 S CB -0.836 62.373 63.200 0.015 0.000 0.818 107 S HN 0.497 nan 8.310 nan 0.000 0.472 111 S N 1.584 117.198 115.700 -0.143 0.000 2.368 111 S HA 0.005 4.473 4.470 -0.004 0.000 0.225 111 S C 2.295 176.895 174.600 -0.000 0.000 1.030 111 S CA 1.905 60.063 58.200 -0.070 0.000 0.999 111 S CB -0.439 62.713 63.200 -0.080 0.000 0.844 111 S HN 0.580 nan 8.310 nan 0.000 0.459 112 A N 1.329 124.109 122.820 -0.067 0.000 1.902 112 A HA 0.180 4.498 4.320 -0.004 0.000 0.217 112 A C 2.469 180.007 177.584 -0.075 0.000 1.181 112 A CA 1.910 53.900 52.037 -0.078 0.000 0.623 112 A CB -1.384 17.517 19.000 -0.166 0.000 0.818 112 A HN 0.786 nan 8.150 nan 0.000 0.443 113 A N -1.569 121.187 122.820 -0.107 0.000 1.969 113 A HA 0.011 4.329 4.320 -0.004 0.000 0.218 113 A C 2.007 179.606 177.584 0.026 0.000 1.169 113 A CA 1.422 53.412 52.037 -0.077 0.000 0.635 113 A CB -0.667 18.271 19.000 -0.104 0.000 0.810 113 A HN 0.634 nan 8.150 nan 0.000 0.445 114 F N 1.120 121.028 119.950 -0.070 0.000 2.171 114 F HA -0.082 4.443 4.527 -0.004 0.000 0.300 114 F C 1.180 176.985 175.800 0.008 0.000 1.090 114 F CA 1.358 59.347 58.000 -0.017 0.000 1.293 114 F CB -0.188 38.813 39.000 0.002 0.000 1.013 114 F HN 0.336 nan 8.300 nan 0.000 0.486 118 c N 0.328 118.930 118.600 0.003 0.000 2.429 118 c HA -0.039 4.529 4.570 -0.004 0.000 0.277 118 c C 2.693 176.808 174.090 0.041 0.000 1.262 118 c CA 1.466 57.825 56.329 0.050 0.000 1.733 118 c CB -1.127 41.442 42.510 0.099 0.000 2.010 118 c HN 0.745 nan 8.230 nan 0.000 0.483 119 N N 0.903 119.609 118.700 0.010 0.000 2.149 119 N HA -0.090 4.648 4.740 -0.004 0.000 0.188 119 N C 1.886 177.421 175.510 0.042 0.000 1.019 119 N CA 1.660 54.711 53.050 0.002 0.000 0.857 119 N CB -0.523 37.964 38.487 -0.000 0.000 0.997 119 N HN 0.466 nan 8.380 nan 0.000 0.426 120 S N 0.290 116.019 115.700 0.048 0.000 2.481 120 S HA 0.140 4.608 4.470 -0.004 0.000 0.231 120 S C 1.809 176.450 174.600 0.068 0.000 0.996 120 S CA 0.268 58.529 58.200 0.101 0.000 0.942 120 S CB 0.095 63.353 63.200 0.096 0.000 0.768 120 S HN 0.269 nan 8.310 nan 0.000 0.520 121 L N 0.192 121.383 121.223 -0.054 0.000 2.446 121 L HA 0.161 4.498 4.340 -0.004 0.000 0.219 121 L C 2.380 179.417 176.870 0.278 0.000 1.116 121 L CA 0.530 55.275 54.840 -0.158 0.000 0.844 121 L CB -0.094 41.779 42.059 -0.311 0.000 0.970 121 L HN 0.163 nan 8.230 nan 0.000 0.457 122 R N -0.715 119.925 120.500 0.234 0.000 2.105 122 R HA 0.066 4.404 4.340 -0.004 0.000 0.214 122 R C 0.669 176.977 176.300 0.014 0.000 1.091 122 R CA 1.132 57.277 56.100 0.076 0.000 1.007 122 R CB 0.286 30.490 30.300 -0.160 0.000 0.912 122 R HN 0.322 nan 8.270 nan 0.000 0.450 123 T N -2.134 112.474 114.554 0.090 0.000 2.841 123 T HA 0.513 4.861 4.350 -0.004 0.000 0.296 123 T C -1.093 173.756 174.700 0.249 0.000 1.166 123 T CA -0.935 61.225 62.100 0.099 0.000 1.007 123 T CB 1.759 70.606 68.868 -0.035 0.000 1.253 123 T HN 0.214 nan 8.240 nan 0.000 0.511 124 Y N -0.962 119.394 120.300 0.094 0.000 2.588 124 Y HA 0.738 5.285 4.550 -0.005 0.000 0.343 124 Y C -1.456 174.505 175.900 0.102 0.000 1.065 124 Y CA -2.065 56.109 58.100 0.123 0.000 1.038 124 Y CB 1.225 39.756 38.460 0.118 0.000 1.297 124 Y HN 0.844 nan 8.280 nan 0.000 0.467 125 Y N 2.375 122.686 120.300 0.018 0.000 2.486 125 Y HA 0.361 4.910 4.550 -0.003 0.000 0.348 125 Y C 0.387 176.253 175.900 -0.056 0.000 1.000 125 Y CA 0.105 58.159 58.100 -0.077 0.000 1.253 125 Y CB 0.795 39.261 38.460 0.009 0.000 1.140 125 Y HN 0.755 nan 8.280 nan 0.000 0.526 126 S N 6.058 121.329 115.700 -0.715 0.000 2.416 126 S HA 0.178 4.646 4.470 -0.004 0.000 0.287 126 S C 0.905 175.246 174.600 -0.431 0.000 1.139 126 S CA -0.572 57.386 58.200 -0.403 0.000 1.058 126 S CB 0.346 63.299 63.200 -0.411 0.000 0.967 126 S HN 0.907 nan 8.310 nan 0.000 0.495 127 K N 3.697 124.065 120.400 -0.055 0.000 2.148 127 K HA -0.032 4.286 4.320 -0.004 0.000 0.204 127 K C 2.245 178.837 176.600 -0.014 0.000 1.050 127 K CA 1.193 57.515 56.287 0.059 0.000 0.942 127 K CB -0.186 32.409 32.500 0.159 0.000 0.724 127 K HN 0.699 nan 8.250 nan 0.000 0.446 128 A N 1.739 124.543 122.820 -0.027 0.000 1.877 128 A HA -0.149 4.168 4.320 -0.004 0.000 0.216 128 A C 1.974 179.520 177.584 -0.064 0.000 1.186 128 A CA 1.284 53.306 52.037 -0.025 0.000 0.620 128 A CB -0.253 18.743 19.000 -0.007 0.000 0.822 128 A HN 0.190 nan 8.150 nan 0.000 0.443 129 R N -1.192 119.231 120.500 -0.128 0.000 2.276 129 R HA 0.283 4.621 4.340 -0.004 0.000 0.196 129 R C 1.119 177.311 176.300 -0.179 0.000 0.961 129 R CA 0.389 56.400 56.100 -0.148 0.000 1.024 129 R CB -0.209 29.985 30.300 -0.177 0.000 0.940 129 R HN 0.667 nan 8.270 nan 0.000 0.480 133 V N -2.038 117.634 119.914 -0.403 0.000 3.078 133 V HA 0.540 4.658 4.120 -0.004 0.000 0.311 133 V C 0.019 175.987 176.094 -0.211 0.000 1.138 133 V CA -1.063 61.046 62.300 -0.317 0.000 1.007 133 V CB 2.009 33.614 31.823 -0.364 0.000 1.045 133 V HN 0.833 nan 8.190 nan 0.000 0.432 134 E N 1.997 122.133 120.200 -0.106 0.000 2.502 134 E HA 0.170 4.518 4.350 -0.004 0.000 0.261 134 E C 0.314 176.999 176.600 0.141 0.000 0.974 134 E CA 0.316 56.701 56.400 -0.025 0.000 0.936 134 E CB 0.662 30.348 29.700 -0.022 0.000 0.926 134 E HN 1.049 nan 8.360 nan 0.000 0.459 135 T N 1.545 116.247 114.554 0.246 0.000 2.868 135 T HA 0.088 4.435 4.350 -0.004 0.000 0.292 135 T C 1.175 175.994 174.700 0.199 0.000 1.028 135 T CA -0.421 61.891 62.100 0.354 0.000 1.059 135 T CB 1.499 70.660 68.868 0.489 0.000 0.991 135 T HN 0.369 nan 8.240 nan 0.000 0.531 136 S N 0.701 116.445 115.700 0.074 0.000 2.382 136 S HA -0.070 4.398 4.470 -0.004 0.000 0.228 136 S C 1.834 176.412 174.600 -0.036 0.000 1.027 136 S CA 0.734 58.836 58.200 -0.164 0.000 0.991 136 S CB -0.619 62.329 63.200 -0.421 0.000 0.823 136 S HN 0.705 nan 8.310 nan 0.000 0.469 137 I N 0.992 121.686 120.570 0.206 0.000 2.286 137 I HA -0.238 3.930 4.170 -0.004 0.000 0.248 137 I C 2.523 178.914 176.117 0.456 0.000 1.115 137 I CA 1.480 63.018 61.300 0.395 0.000 1.392 137 I CB -0.141 38.153 38.000 0.490 0.000 1.065 137 I HN 0.419 nan 8.210 nan 0.000 0.418 138 H N 1.465 120.763 119.070 0.381 0.000 2.357 138 H HA -0.166 4.388 4.556 -0.004 0.000 0.301 138 H C 2.086 177.469 175.328 0.091 0.000 1.082 138 H CA 1.648 57.871 56.048 0.292 0.000 1.342 138 H CB 0.168 29.995 29.762 0.109 0.000 1.389 138 H HN 0.322 nan 8.280 nan 0.000 0.511 139 K N -0.073 120.340 120.400 0.022 0.000 2.044 139 K HA -0.211 4.107 4.320 -0.004 0.000 0.210 139 K C 2.250 178.706 176.600 -0.239 0.000 1.049 139 K CA 1.987 58.142 56.287 -0.219 0.000 0.927 139 K CB -0.282 31.956 32.500 -0.436 0.000 0.713 139 K HN 0.377 nan 8.250 nan 0.000 0.443 140 W N 0.513 121.812 121.300 -0.001 0.000 2.418 140 W HA -0.083 4.575 4.660 -0.004 0.000 0.292 140 W C 2.492 178.998 176.519 -0.021 0.000 1.213 140 W CA 0.448 57.786 57.345 -0.012 0.000 1.283 140 W CB -0.172 29.312 29.460 0.040 0.000 1.119 140 W HN 0.140 nan 8.180 nan 0.000 0.542 141 A N 0.126 123.125 122.820 0.299 0.000 1.865 141 A HA -0.271 4.047 4.320 -0.004 0.000 0.217 141 A C 1.964 179.611 177.584 0.105 0.000 1.191 141 A CA 1.582 53.808 52.037 0.314 0.000 0.623 141 A CB -0.843 18.437 19.000 0.466 0.000 0.826 141 A HN 0.207 nan 8.150 nan 0.000 0.444 142 Q N -0.191 119.555 119.800 -0.091 0.000 2.226 142 Q HA -0.116 4.221 4.340 -0.004 0.000 0.204 142 Q C 1.636 177.581 176.000 -0.093 0.000 0.975 142 Q CA 1.520 57.242 55.803 -0.135 0.000 0.866 142 Q CB -0.281 28.307 28.738 -0.249 0.000 0.915 142 Q HN 0.727 nan 8.270 nan 0.000 0.440 143 K N -0.747 119.599 120.400 -0.090 0.000 2.459 143 K HA 0.081 4.399 4.320 -0.004 0.000 0.193 143 K C 0.849 177.320 176.600 -0.216 0.000 1.030 143 K CA 0.489 56.724 56.287 -0.087 0.000 1.026 143 K CB 0.237 32.744 32.500 0.013 0.000 0.809 143 K HN 0.310 nan 8.250 nan 0.000 0.504 144 G N 2.135 110.670 108.800 -0.441 0.000 2.160 144 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.251 144 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.251 144 G C -0.367 173.744 174.900 -1.315 0.000 1.008 144 G CA -0.046 44.360 45.100 -1.156 0.000 0.724 144 G HN 0.266 nan 8.290 nan 0.000 0.514 145 E N -0.165 119.646 120.200 -0.649 0.000 2.069 145 E HA 0.278 4.626 4.350 -0.004 0.000 0.254 145 E C 1.007 177.482 176.600 -0.209 0.000 1.088 145 E CA -0.650 55.535 56.400 -0.357 0.000 1.017 145 E CB -0.311 29.385 29.700 -0.008 0.000 1.226 145 E HN 0.722 nan 8.360 nan 0.000 0.458 146 W N 0.906 122.243 121.300 0.062 0.000 2.363 146 W HA -0.171 4.489 4.660 0.000 0.000 0.296 146 W C 1.839 178.369 176.519 0.018 0.000 1.212 146 W CA -0.001 57.380 57.345 0.059 0.000 1.260 146 W CB -0.356 29.137 29.460 0.055 0.000 1.131 146 W HN 0.205 nan 8.180 nan 0.000 0.530 147 V N 0.828 120.819 119.914 0.127 0.000 2.307 147 V HA -0.218 3.899 4.120 -0.004 0.000 0.245 147 V C 1.302 177.370 176.094 -0.044 0.000 1.045 147 V CA 1.310 63.634 62.300 0.041 0.000 1.024 147 V CB -0.961 30.855 31.823 -0.012 0.000 0.651 147 V HN 0.090 nan 8.190 nan 0.000 0.449 151 N N 1.310 120.045 118.700 0.059 0.000 2.571 151 N HA -0.002 4.735 4.740 -0.004 0.000 0.189 151 N C 0.937 176.386 175.510 -0.101 0.000 1.154 151 N CA 0.832 53.861 53.050 -0.035 0.000 0.907 151 N CB -0.310 38.115 38.487 -0.104 0.000 0.977 151 N HN 0.691 nan 8.380 nan 0.000 0.449 152 H N -0.413 118.725 119.070 0.114 0.000 2.551 152 H HA 0.200 4.755 4.556 -0.003 0.000 0.271 152 H C 1.833 177.304 175.328 0.239 0.000 0.984 152 H CA -0.136 56.015 56.048 0.173 0.000 1.164 152 H CB 0.714 30.642 29.762 0.277 0.000 1.437 152 H HN 0.154 nan 8.280 nan 0.000 0.550 153 L N 0.975 122.360 121.223 0.271 0.000 2.042 153 L HA -0.137 4.201 4.340 -0.004 0.000 0.210 153 L C -0.591 176.425 176.870 0.244 0.000 1.076 153 L CA 1.355 56.357 54.840 0.271 0.000 0.749 153 L CB -1.180 40.962 42.059 0.137 0.000 0.893 153 L HN 0.164 nan 8.230 nan 0.000 0.432 154 P HA -0.114 nan 4.420 nan 0.000 0.236 154 P C 0.507 177.794 177.300 -0.022 0.000 1.172 154 P CA 0.909 64.034 63.100 0.042 0.000 0.759 154 P CB -0.074 31.621 31.700 -0.008 0.000 0.843 155 D N -1.058 119.291 120.400 -0.085 0.000 2.219 155 D HA -0.079 4.558 4.640 -0.004 0.000 0.205 155 D C 0.313 176.297 176.300 -0.527 0.000 0.970 155 D CA 0.989 54.753 54.000 -0.393 0.000 0.851 155 D CB -0.447 39.931 40.800 -0.703 0.000 0.943 155 D HN 0.281 nan 8.370 nan 0.000 0.488 156 F N 0.436 120.405 119.950 0.031 0.000 2.441 156 F HA 0.186 4.710 4.527 -0.005 0.000 0.337 156 F C 1.039 176.853 175.800 0.025 0.000 1.182 156 F CA -0.560 57.458 58.000 0.030 0.000 1.279 156 F CB 0.598 39.621 39.000 0.037 0.000 1.614 156 F HN -0.249 nan 8.300 nan 0.000 0.574 157 V N -2.597 117.367 119.914 0.084 0.000 3.252 157 V HA 0.385 4.503 4.120 -0.004 0.000 0.320 157 V C 0.132 176.256 176.094 0.049 0.000 1.459 157 V CA -0.345 61.994 62.300 0.065 0.000 1.095 157 V CB -0.482 31.359 31.823 0.029 0.000 0.997 157 V HN 0.293 nan 8.190 nan 0.000 0.469 158 N N 1.569 120.302 118.700 0.056 0.000 2.443 158 N HA 0.591 5.328 4.740 -0.004 0.000 0.295 158 N C -0.731 174.815 175.510 0.059 0.000 1.076 158 N CA 0.119 53.196 53.050 0.046 0.000 0.919 158 N CB 1.942 40.450 38.487 0.035 0.000 1.176 158 N HN 0.349 nan 8.380 nan 0.000 0.487 159 S N 1.106 116.833 115.700 0.044 0.000 2.532 159 S HA 0.271 4.738 4.470 -0.004 0.000 0.299 159 S C -0.382 174.236 174.600 0.031 0.000 1.105 159 S CA -0.592 57.632 58.200 0.041 0.000 1.018 159 S CB 0.016 63.238 63.200 0.036 0.000 1.021 159 S HN 0.532 nan 8.310 nan 0.000 0.483 160 N N 2.895 121.612 118.700 0.029 0.000 2.716 160 N HA -0.193 4.545 4.740 -0.004 0.000 0.250 160 N C 0.706 176.228 175.510 0.020 0.000 1.033 160 N CA 1.401 54.463 53.050 0.020 0.000 0.727 160 N CB -1.551 36.942 38.487 0.011 0.000 0.950 160 N HN 1.510 nan 8.380 nan 0.000 0.541 161 G N -2.097 106.720 108.800 0.030 0.000 2.198 161 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.257 161 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.257 161 G C -0.228 174.685 174.900 0.022 0.000 1.042 161 G CA 0.321 45.439 45.100 0.029 0.000 0.791 161 G HN 0.561 nan 8.290 nan 0.000 0.502 162 V N 1.157 121.084 119.914 0.021 0.000 2.777 162 V HA 0.552 4.670 4.120 -0.004 0.000 0.306 162 V C -2.153 173.952 176.094 0.018 0.000 1.112 162 V CA -1.471 60.839 62.300 0.016 0.000 0.917 162 V CB 2.990 34.821 31.823 0.013 0.000 1.018 162 V HN 0.162 nan 8.190 nan 0.000 0.426 163 P HA 0.279 nan 4.420 nan 0.000 0.276 163 P C -1.296 176.013 177.300 0.015 0.000 1.230 163 P CA -0.275 62.832 63.100 0.012 0.000 0.776 163 P CB 1.139 32.841 31.700 0.003 0.000 0.888 164 L N 4.197 125.433 121.223 0.021 0.000 2.307 164 L HA 0.376 4.713 4.340 -0.004 0.000 0.284 164 L C 2.071 178.953 176.870 0.020 0.000 1.023 164 L CA -0.597 54.256 54.840 0.021 0.000 0.810 164 L CB 0.735 42.811 42.059 0.028 0.000 1.231 164 L HN 0.402 nan 8.230 nan 0.000 0.423 165 R N 2.525 123.034 120.500 0.015 0.000 2.113 165 R HA -0.188 4.150 4.340 -0.004 0.000 0.244 165 R C 1.728 178.038 176.300 0.017 0.000 1.142 165 R CA 2.136 58.243 56.100 0.013 0.000 0.953 165 R CB -0.279 30.027 30.300 0.009 0.000 0.860 165 R HN 0.937 nan 8.270 nan 0.000 0.438 166 G N 0.251 109.063 108.800 0.020 0.000 2.422 166 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.218 166 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.218 166 G C 1.401 176.320 174.900 0.033 0.000 1.146 166 G CA 0.729 45.844 45.100 0.025 0.000 0.769 166 G HN 0.276 nan 8.290 nan 0.000 0.547 167 L N -0.382 120.864 121.223 0.038 0.000 2.179 167 L HA 0.051 4.389 4.340 -0.004 0.000 0.208 167 L C 2.915 179.812 176.870 0.045 0.000 1.096 167 L CA 0.754 55.624 54.840 0.050 0.000 0.779 167 L CB -0.239 41.856 42.059 0.060 0.000 0.922 167 L HN 0.183 nan 8.230 nan 0.000 0.443 168 K N 0.550 120.970 120.400 0.032 0.000 2.009 168 K HA -0.175 4.142 4.320 -0.004 0.000 0.210 168 K C 2.054 178.668 176.600 0.023 0.000 1.049 168 K CA 1.450 57.752 56.287 0.024 0.000 0.929 168 K CB -0.239 32.269 32.500 0.013 0.000 0.714 168 K HN 0.183 nan 8.250 nan 0.000 0.440 169 I N 0.748 121.330 120.570 0.020 0.000 2.151 169 I HA -0.343 3.825 4.170 -0.004 0.000 0.243 169 I C 2.766 178.896 176.117 0.022 0.000 1.080 169 I CA 1.365 62.675 61.300 0.017 0.000 1.339 169 I CB -0.262 37.747 38.000 0.014 0.000 1.039 169 I HN 0.207 nan 8.210 nan 0.000 0.409 170 R N 0.748 121.265 120.500 0.029 0.000 2.066 170 R HA -0.137 4.201 4.340 -0.004 0.000 0.232 170 R C 2.497 178.818 176.300 0.035 0.000 1.131 170 R CA 1.183 57.303 56.100 0.033 0.000 0.955 170 R CB -0.070 30.256 30.300 0.043 0.000 0.851 170 R HN 0.143 nan 8.270 nan 0.000 0.432 171 R N 0.484 121.012 120.500 0.047 0.000 2.120 171 R HA -0.132 4.206 4.340 -0.004 0.000 0.234 171 R C 2.035 178.359 176.300 0.040 0.000 1.123 171 R CA 1.431 57.565 56.100 0.057 0.000 0.975 171 R CB -0.356 29.994 30.300 0.084 0.000 0.866 171 R HN 0.342 nan 8.270 nan 0.000 0.446 172 E N 1.207 121.424 120.200 0.027 0.000 2.112 172 E HA -0.090 4.258 4.350 -0.004 0.000 0.190 172 E C 1.538 178.146 176.600 0.013 0.000 0.979 172 E CA 1.362 57.772 56.400 0.017 0.000 0.814 172 E CB 0.073 29.779 29.700 0.010 0.000 0.762 172 E HN 0.177 nan 8.360 nan 0.000 0.460 173 K N 0.246 120.654 120.400 0.013 0.000 2.057 173 K HA -0.136 4.182 4.320 -0.004 0.000 0.207 173 K C 2.210 178.814 176.600 0.007 0.000 1.049 173 K CA 1.591 57.884 56.287 0.009 0.000 0.931 173 K CB -0.091 32.414 32.500 0.009 0.000 0.714 173 K HN 0.212 nan 8.250 nan 0.000 0.440 174 E N 0.353 120.559 120.200 0.009 0.000 2.051 174 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 174 E C 2.149 178.753 176.600 0.008 0.000 0.991 174 E CA 0.833 57.235 56.400 0.002 0.000 0.799 174 E CB -0.020 29.681 29.700 0.003 0.000 0.748 174 E HN 0.189 nan 8.360 nan 0.000 0.449 175 R N 0.737 121.248 120.500 0.019 0.000 2.091 175 R HA -0.205 4.132 4.340 -0.004 0.000 0.238 175 R C 2.222 178.530 176.300 0.014 0.000 1.136 175 R CA 1.432 57.545 56.100 0.022 0.000 0.959 175 R CB 0.053 30.366 30.300 0.021 0.000 0.856 175 R HN 0.147 nan 8.270 nan 0.000 0.437 176 Q N 0.476 120.281 119.800 0.009 0.000 2.119 176 Q HA -0.161 4.177 4.340 -0.004 0.000 0.201 176 Q C 2.129 178.133 176.000 0.006 0.000 0.972 176 Q CA 1.028 56.834 55.803 0.006 0.000 0.847 176 Q CB -0.328 28.412 28.738 0.004 0.000 0.903 176 Q HN 0.302 nan 8.270 nan 0.000 0.433 177 L N 0.232 121.457 121.223 0.004 0.000 2.027 177 L HA -0.130 4.208 4.340 -0.004 0.000 0.206 177 L C 2.486 179.357 176.870 0.003 0.000 1.074 177 L CA 1.751 56.591 54.840 0.000 0.000 0.745 177 L CB -1.158 40.897 42.059 -0.006 0.000 0.898 177 L HN 0.282 nan 8.230 nan 0.000 0.433 178 c N -0.373 118.230 118.600 0.005 0.000 2.391 178 c HA -0.208 4.360 4.570 -0.004 0.000 0.276 178 c C 2.678 176.783 174.090 0.026 0.000 1.217 178 c CA 1.418 57.755 56.329 0.012 0.000 1.766 178 c CB -1.125 41.401 42.510 0.026 0.000 2.046 178 c HN 0.612 nan 8.230 nan 0.000 0.475 179 L N 0.234 121.473 121.223 0.027 0.000 2.558 179 L HA 0.081 4.419 4.340 -0.004 0.000 0.225 179 L C 1.395 178.280 176.870 0.024 0.000 1.128 179 L CA 0.612 55.471 54.840 0.032 0.000 0.868 179 L CB -0.597 41.477 42.059 0.023 0.000 1.006 179 L HN 0.449 nan 8.230 nan 0.000 0.454 180 T N -1.199 113.364 114.554 0.015 0.000 2.870 180 T HA 0.370 4.718 4.350 -0.004 0.000 0.300 180 T C 1.224 175.932 174.700 0.012 0.000 0.989 180 T CA 0.473 62.579 62.100 0.011 0.000 1.139 180 T CB 1.217 70.089 68.868 0.006 0.000 0.920 180 T HN 0.505 nan 8.240 nan 0.000 0.537 181 G N 3.067 111.876 108.800 0.014 0.000 2.195 181 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.246 181 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.246 181 G C 0.670 175.588 174.900 0.030 0.000 0.984 181 G CA 0.365 45.474 45.100 0.017 0.000 0.633 181 G HN 0.730 nan 8.290 nan 0.000 0.525 182 L N 0.111 121.356 121.223 0.038 0.000 2.515 182 L HA 0.429 4.767 4.340 -0.004 0.000 0.223 182 L C 1.299 178.194 176.870 0.041 0.000 1.079 182 L CA 0.912 55.787 54.840 0.058 0.000 0.857 182 L CB 0.498 42.607 42.059 0.084 0.000 1.050 182 L HN 0.439 nan 8.230 nan 0.000 0.476 183 V N -4.703 115.227 119.914 0.026 0.000 3.141 183 V HA 0.465 4.583 4.120 -0.004 0.000 0.312 183 V C -0.199 175.902 176.094 0.011 0.000 1.157 183 V CA -1.204 61.105 62.300 0.015 0.000 1.041 183 V CB 1.737 33.565 31.823 0.008 0.000 1.071 183 V HN 0.023 nan 8.190 nan 0.000 0.441 184 N N 1.154 119.858 118.700 0.006 0.000 2.414 184 N HA -0.001 4.737 4.740 -0.004 0.000 0.268 184 N C 0.795 176.307 175.510 0.004 0.000 1.286 184 N CA 0.570 53.623 53.050 0.005 0.000 0.896 184 N CB 1.065 39.553 38.487 0.002 0.000 1.093 184 N HN 0.850 nan 8.380 nan 0.000 0.480 185 E N 1.981 122.184 120.200 0.005 0.000 2.396 185 E HA -0.106 4.242 4.350 -0.004 0.000 0.200 185 E C 0.564 177.165 176.600 0.002 0.000 1.023 185 E CA 1.499 57.901 56.400 0.004 0.000 0.857 185 E CB -0.232 29.470 29.700 0.004 0.000 0.775 185 E HN 0.771 nan 8.360 nan 0.000 0.525 186 H N 0.000 119.071 119.070 0.001 0.000 2.539 186 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 186 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 186 H CB 0.000 29.762 29.762 0.000 0.000 1.292 186 H HN 0.000 nan 8.280 nan 0.000 0.496